data_Me2tpa_95K
_audit_creation_date               2024-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;

_publ_contact_author_name        'Stephen A. Moggach'                                
_publ_contact_author_address                                                    
;                                                                               
Prof Stephen Moggach
Professor of Structural Chemistry
Chemistry, M310
School of Molecular Sciences
The University of Western Australia
35 Stirling Hwy, Crawley, WA 6009
AUSTRALIA
;                                                                               
                                                                                
_publ_contact_author_phone       '+61 8 6488 7107'                              
_publ_contact_author_email       'stephen.moggach@uwa.edu.au'            
        
_chemical_name_common             'Co(Me2tpa)(dbdiox)'
_chemical_name_systematic          
'Cobalt(bis(2-pyridyl-3-methyl)(pyridyl)amine)(3,5-di-tert-butyl-1,2-dioxolene)'
_chemical_formula_moiety           'C34 H42 Co N4 O2, [P F6], [C7 H8]'
_chemical_formula_sum              'C41 H50 Co F6 N4 O2 P'
_chemical_formula_weight           834.75
_chemical_melting_point            ?

# CIF VALIDATION:

#start Validation Reply Form

_vrf_PLAT029_Me2tpa_95K
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.817 Why?
RESPONSE: The crystal is twinned.
;

_vrf_PLAT230_Me2tpa_95K
;
PROBLEM: Hirshfeld Test Diff for C29A --C30A . 8.4 s.u.
RESPONSE: These atoms are in partially occupied pyridyl and
methylpyridyl groups are in overlapping positions in the
crystal. 
;

_vrf_PLAT911_Me2tpa_95K
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 2572 Report
RESPONSE: See below for sections 4 and 5 of PLATON ckf.
Section 4
===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured Total Missing
-------------------------------------------------------------------------------
 50.44     0.500     0.835         8161     6816     1345
 58.00     0.550     0.820        10836     8889     1947
 67.68     0.600     0.817        14064    11489     2575
------------------------------------------------------------ ACTA Min. Res. ---
 75.60     0.628     0.803        16149    12973     3176

Note: The Reported Completeness refers to the Actual H,K,L Index Range


Section 5
===============================================================================
R-Value Statistics as a Function of Resolution (in Resolution Shell)
===============================================================================
Theta sin(Th)/L    #     R1    wR2      S     Rs av(I/SigW)   av(I)    av(SigW)
-------------------------------------------------------------------------------
 27.73  0.302   1486  0.087  0.292  1.416  0.028   4.53     6823.21     1151.34
 35.88  0.380   1497  0.097  0.279  1.187  0.039   3.89     1942.45      375.33
 42.14  0.435   1510  0.112  0.301  1.149  0.056   3.43     1124.46      240.02
 47.61  0.479   1533  0.111  0.288  0.961  0.076   2.92      617.40      154.14
 52.71  0.516   1389  0.113  0.296  0.824  0.105   2.38      379.34      112.64
 57.71  0.548   1395  0.118  0.311  0.797  0.129   2.16      274.87       93.60
 62.87  0.577   1433  0.133  0.346  0.784  0.169   1.88      200.79       78.31
 68.51  0.603   1447  0.145  0.382  0.787  0.189   1.69      159.03       68.74
 75.40  0.628   1277  0.175  0.491  0.793  0.280   1.23       96.12       55.17
 75.60  0.628      6  0.238  0.571  1.003  0.225   1.72      131.32       72.34

R(sig) = sum(sig(I)) / sum(I) =  0.0461

-------------------------------------------------------------------------------
From FCF: R1 = 0.1064(   9986), wR2 = 0.3060(  12973), S =   1.031
From CIF: R1 = 0.1073(   9986), wR2 = 0.3079(  12973), S =   1.038, Npar =  815

No (SHELXL) Optimized Weights:  wR2 = 0.2068         , S =    4.77
;

# end Validation Reply Form

loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co' 'Co' -2.3653 3.6143
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     11.48675(18)
_cell_length_b                     31.1876(6)
_cell_length_c                     21.7500(3)
_cell_angle_alpha                  90
_cell_angle_beta                   94.0985(14)
_cell_angle_gamma                  90
_cell_volume                       7771.9(2)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      34359
_cell_measurement_temperature      94.99(10)
_cell_measurement_theta_max        73.2250
_cell_measurement_theta_min        2.7970
_shelx_estimated_absorpt_T_max     0.664
_shelx_estimated_absorpt_T_min     0.469
_exptl_absorpt_coefficient_mu      4.456
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.85952
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dull orange'
_exptl_crystal_colour_lustre       dull
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.427
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3488
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0900
_diffrn_reflns_av_unetI/netI       0.0461
_diffrn_reflns_Laue_measured_fraction_full  0.817
_diffrn_reflns_Laue_measured_fraction_max  0.803
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         38
_diffrn_reflns_limit_k_min         -38
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -27
_diffrn_reflns_number              81733
_diffrn_reflns_point_group_measured_fraction_full  0.817
_diffrn_reflns_point_group_measured_fraction_max  0.803
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           75.596
_diffrn_reflns_theta_min           3.858
_diffrn_ambient_temperature        95
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.817
_diffrn_measured_fraction_theta_max  0.803
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -68.00  27.00   0.50    4.07    --  -46.12  76.00 157.00  190
  2  ω    -25.00  69.00   0.50    4.07    --   46.12 -76.00  30.00  188
  3  ω     24.00 119.00   0.50    4.07    --   46.12  76.00 157.00  190
  4  ω   -104.00 -29.00   0.50   25.00    -- -102.24  76.00 157.00  150
  5  ω   -175.00 -80.00   0.50   25.00    -- -102.24 -76.00  30.00  190
  6  ω     80.00 170.00   0.50   25.00    --  102.24  76.00 157.00  180
  7  ω     39.00  66.00   0.50   25.00    --  102.24 -76.00  30.00   54
  8  ω    -20.00  27.00   0.50    4.07    --  -46.12  19.00  60.00   94
  9  ω    -78.00 -25.00   0.50    4.07    --  -46.12 -76.00  30.00  106
 10  ω    -25.00  28.00   0.50    4.07    --  -46.12  19.00 150.00  106
 11  ω    -44.00  24.00   0.50    4.07    --  -46.12  37.00  90.00  136
 12  ω     82.00 107.00   0.50    4.07    --   46.12  57.00 -30.00   50
 13  ω     74.00 119.00   0.50    4.07    --   46.12 125.00 -60.00   90
 14  ω     75.00 118.00   0.50    4.07    --   46.12 125.00   0.00   86
 15  ω     32.00  62.00   0.50    4.07    --   46.12  57.00 -30.00   60
 16  ω     85.00 111.00   0.50    4.07    --   46.12 125.00 -90.00   52
 17  ω    -73.00 -29.00   0.50   25.00    -- -102.24  61.00 -60.00   88
 18  ω   -120.00 -93.00   0.50   25.00    -- -102.24 -45.00 -30.00   54
 19  ω   -174.00 -94.00   0.50   25.00    -- -102.24 -30.00-150.00  160
 20  ω   -160.00-133.00   0.50   25.00    -- -102.24 -45.00 -30.00   54
 21  ω    -60.00 -30.00   0.50   25.00    -- -102.24  61.00 120.00   60
 22  ω   -177.00 -89.00   0.50   25.00    -- -102.24 -30.00-120.00  176
 23  ω   -102.00 -30.00   0.50   25.00    -- -102.24  77.00   0.00  144
 24  ω   -133.00 -82.00   0.50   25.00    -- -102.24 -77.00  60.00  102
 25  ω   -164.00 -88.00   0.50   25.00    -- -102.24 -15.00 -90.00  152
 26  ω    -84.00 -29.00   0.50   25.00    -- -102.24 125.00 -60.00  110
 27  ω    -73.00 -29.00   0.50   25.00    -- -102.24  61.00  90.00   88
 28  ω    143.00 173.00   0.50   25.00    --  102.24  45.00 -90.00   60
 29  ω     31.00  66.00   0.50   25.00    --  102.24 -61.00 150.00   70
 30  ω     80.00 109.00   0.50   25.00    --  102.24-125.00-120.00   58
 31  ω     32.00  74.00   0.50   25.00    --  102.24-125.00-120.00   84
 32  ω     32.00  99.00   0.50   25.00    --  102.24 -94.00 120.00  134
 33  ω     30.00  55.00   0.50   25.00    --  102.24 -61.00-150.00   50
 34  ω     30.00  69.00   0.50   25.00    --  102.24 -61.00 120.00   78
 35  ω     91.00 137.00   0.50   25.00    --  102.24  45.00 -90.00   92
 36  ω     42.00  87.00   0.50   25.00    --  102.24 -94.00  30.00   90
 37  ω     30.00  55.00   0.50   25.00    --  102.24 -61.00-120.00   50
 38  ω    114.00 177.00   0.50   25.00    --  102.24  30.00 -60.00  126
 39  ω     37.00 106.00   0.50   25.00    --  102.24 -94.00  60.00  138
 40  ω     89.00 174.00   0.50   25.00    --  102.24  15.00 120.00  170
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Rigaku XtaLAB Synergy S'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  9986
_reflns_number_total               12973
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max           0.759
_refine_diff_density_min           -0.655
_refine_diff_density_rms           0.092
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.038
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       815
_refine_ls_number_reflns           12973
_refine_ls_number_restraints       156
_refine_ls_R_factor_all            0.1255
_refine_ls_R_factor_gt             0.1073
_refine_ls_restrained_S_all        1.049
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1586P)²+24.5203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2925
_refine_ls_wR_factor_ref           0.3079
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28B-C27B \\sim C35B-C34B
 with sigma of 0.02
 C35B-C34B \\sim C28B-C27B
 with sigma of 0.001
 C21B-C20B \\sim C28B-C27B \\sim C35B-C34B
 with sigma of 0.001
 C21A-C20A \\sim C28A-C27A \\sim C35A-C1
 with sigma of 0.001
 C35A-C1 \\sim C35A-C34A
 with sigma of 0.02
 C35A-C2 \\sim C35A-C33A
 with sigma of 0.04
 C1-N3A \\sim C34A-N3A
 with sigma of 0.02
 C35A-C34A \\sim C21A-C20A \\sim C28A-C27A
 with sigma of 0.02
 C3-C4 \\sim C32A-C31A
 with sigma of 0.02
 C34B-C35B \\sim C34C-C35B
 with sigma of 0.02
 C29A-C4 \\sim C29A-C31A
 with sigma of 0.04
 C33B-C35B \\sim C33C-C35B
 with sigma of 0.04
 C35B-C34C \\sim C21B-C20B
 with sigma of 0.02
 C1-C3 \\sim C34A-C32A
 with sigma of 0.04
 C2-C4 \\sim C33A-C31A
 with sigma of 0.04
 C2-N3A \\sim C33A-N3A
 with sigma of 0.04
 C4-N3A \\sim C31A-N3A
 with sigma of 0.04
 C31A-C32A \\sim C3-C4
 with sigma of 0.02
 C2-C3 \\sim C33A-C32A
 with sigma of 0.02
 C1-C2 \\sim C34A-C33A
 with sigma of 0.02
 N3A-C1 \\sim N3A-C34A
 with sigma of 0.02
 C17A-C16A \\sim C30A-C31A
 with sigma of 0.02
 C31A-C32A \\sim C18A-C17A
 with sigma of 0.02
 N3A-C30A \\sim N1A-C16A
 with sigma of 0.02
 C32A-C33A \\sim C19A-C18A
 with sigma of 0.02
 C18A-C16A \\sim C30A-C32A
 with sigma of 0.02
 C34B-C33B \\sim C34C-C33C
 with sigma of 0.02
 C34B-N3B \\sim C34C-N3B
 with sigma of 0.02
 C33B-C32B \\sim C33C-C32C
 with sigma of 0.02
 C32B-C31B \\sim C32C-C31C
 with sigma of 0.02
 C31B-C30B \\sim C31C-C30B
 with sigma of 0.02
 C34B-C32B \\sim C34C-C32C
 with sigma of 0.04
 C33B-C31B \\sim C33C-C31C
 with sigma of 0.04
 C33B-N3B \\sim C33C-N3B
 with sigma of 0.04
 C32B-C30B \\sim C32C-C30B
 with sigma of 0.04
 C32C-C31C \\sim C18B-C17B
 with sigma of 0.02
 C31C-C30B \\sim C17B-C16B
 with sigma of 0.02
 N3B-C30B \\sim N1B-C16B
 with sigma of 0.02
 C33C-C32C \\sim C19B-C18B
 with sigma of 0.02
 C34C-C33C \\sim C20B-C19B
 with sigma of 0.02
 N1B-C20B \\sim N3B-C34C
 with sigma of 0.02
 C16B-C18B \\sim C32C-C30B
 with sigma of 0.02
 C31C-C30B \\sim C31B-C30B
 with sigma of 0.02
 C32C-C31C \\sim C32B-C31B
 with sigma of 0.02
 C33C-C32C \\sim C33B-C32B
 with sigma of 0.02
 C34C-C33C \\sim C34B-C33B
 with sigma of 0.02
 N3B-C34C \\sim N3B-C34B
 with sigma of 0.02
 C32A-C30A \\sim C16A-C18A
 with sigma of 0.02
 C11A-C13A \\sim C11A-C13C
 with sigma of 0.02
 C11A-C12A \\sim C11A-C12C
 with sigma of 0.02
 C11A-C14A \\sim C11A-C14C
 with sigma of 0.02
 C13C-C14C \\sim C14C-C12C
 with sigma of 0.02
 C13C-C12C \\sim C12C-C14C
 with sigma of 0.02
 C12A-C13A \\sim C13A-C14A
 with sigma of 0.02
 C13A-C14A \\sim C14A-C12A
 with sigma of 0.02
 C14A-C12A \\sim C12A-C13A
 with sigma of 0.02
 C12A-C11A \\sim C14C-C11A \\sim C13C-C11A \\sim C14A-C11A \\sim C13A-C11A
\\sim C12C-C11A
 with sigma of 0.02
 C11B-C12B \\sim C11B-C7
 with sigma of 0.02
 C11B-C14B \\sim C11B-C6
 with sigma of 0.02
 C11B-C13B \\sim C11B-C5
 with sigma of 0.02
 C5-C6 \\sim C6-C7
 with sigma of 0.02
 C6-C7 \\sim C7-C5
 with sigma of 0.02
 C7-C5 \\sim C5-C6
 with sigma of 0.02
 C12B-C13B \\sim C13B-C14B
 with sigma of 0.02
 C13B-C14B \\sim C14B-C12B
 with sigma of 0.02
 C14B-C12B \\sim C12B-C13B
 with sigma of 0.02
 C5-C11B \\sim C13B-C11B \\sim C6-C11B \\sim C14B-C11B \\sim C7-C11B \\sim
C12B-C11B
 with sigma of 0.02
3. Restrained planarity
 C35A, C34A, C33A, C32A, C31A, C30A, N3A
 with sigma of 0.1
 C30B, N3B, C35B, C31C, C32C, C33C, C34C
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C21B) = Uanis(C28B) = Uanis(C35B)
Uanis(C35A) = Uanis(C28A) = Uanis(C21A)
Uanis(C35A) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(N3A) =
Uanis(C34A) = Uanis(C33A) = Uanis(C32A) = Uanis(C31A) = Uanis(C30A)
Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C34A) = Uanis(C33A) = Uanis(C32A) =
Uanis(C31A) = Uanis(C1)
Uanis(C34B) = Uanis(C33B) = Uanis(C32B) = Uanis(C31B) = Uanis(C30B) =
Uanis(C31C) = Uanis(C32C) = Uanis(C33C) = Uanis(C34C)
Uanis(C14A) = Uanis(C13C) = Uanis(C13A) = Uanis(C12C) = Uanis(C12A) =
Uanis(C14C)
Uanis(C5) = Uanis(C13B) = Uanis(C6) = Uanis(C14B) = Uanis(C7) = Uanis(C12B)
5. Rigid body (RIGU) restrains
 F4B, P1B, F2B, F1B, F3B, F6B, F5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C28B)=Sof(H28d)=Sof(H28e)=Sof(H28f)=Sof(C34B)=Sof(H34B)=Sof(C33B)=
 Sof(H33B)=Sof(C32B)=Sof(H32B)=Sof(C31B)=Sof(H31B)=1-FVAR(1)
 Sof(H27B)=Sof(C35B)=Sof(H35d)=Sof(H35e)=Sof(H35f)=Sof(C31C)=Sof(H31C)=
 Sof(C32C)=Sof(H32C)=Sof(C33C)=Sof(H33C)=Sof(C34C)=FVAR(1)
 Sof(H27A)=Sof(C35A)=Sof(H35a)=Sof(H35b)=Sof(H35c)=Sof(C34A)=Sof(C33A)=
 Sof(H33A)=Sof(C32A)=Sof(H32A)=Sof(C31A)=Sof(H31A)=1-FVAR(2)
 Sof(C28A)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=FVAR(2)
 Sof(C12A)=Sof(H12a)=Sof(H12b)=Sof(H12c)=Sof(C14A)=Sof(H14a)=Sof(H14b)=
 Sof(H14c)=Sof(C13A)=Sof(H13a)=Sof(H13b)=Sof(H13c)=1-FVAR(3)
 Sof(C14C)=Sof(H14d)=Sof(H14e)=Sof(H14f)=Sof(C12C)=Sof(H12d)=Sof(H12e)=
 Sof(H12f)=Sof(C13C)=Sof(H13d)=Sof(H13e)=Sof(H13f)=FVAR(3)
 Sof(C5)=Sof(H5a)=Sof(H5b)=Sof(H5c)=Sof(C6)=Sof(H6c)=Sof(H6d)=Sof(H6e)=Sof(C7)=
 Sof(H7a)=Sof(H7b)=Sof(H7c)=1-FVAR(4)
 Sof(C12B)=Sof(H12g)=Sof(H12h)=Sof(H12i)=Sof(C14B)=Sof(H14g)=Sof(H14h)=
 Sof(H14i)=Sof(C13B)=Sof(H13g)=Sof(H13h)=Sof(H13i)=FVAR(4)
7.a Free rotating group:
 P1B(F4B,F1B,F2B,F3B,F5B,F6B), P1C(F5C,F1C,F4C,F6C,F3C,F2C)
7.b Secondary CH2 refined with riding coordinates:
 C15A(H15a,H15b), C22A(H22a,H22b), C15B(H15c,H15d), C29B(H29c,H29d), C22B(H22c,
 H22d), C29A(H29a,H29b)
7.c Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6A(H6A), C4B(H4B), C4A(H4A), C27A(H27A), C24A(H24A), C25A(H25A),
 C26A(H26A), C27B(H27B), C17A(H17A), C19A(H19A), C18A(H18A), C18B(H18B),
 C17B(H17B), C19B(H19B), C1(H1), C2(H2), C3(H3), C4(H4), C34B(H34B), C33B(H33B),
  C32B(H32B), C31B(H31B), C24B(H24B), C25B(H25B), C26B(H26B), C33A(H33A),
 C32A(H32A), C31A(H31A), C31C(H31C), C32C(H32C), C33C(H33C)
7.d Idealised Me refined as rotating group:
 C28A(H28a,H28b,H28c), C8A(H8Aa,H8Ab,H8Ac), C9A(H9Aa,H9Ab,H9Ac), C9B(H9Ba,H9Bb,
 H9Bc), C28B(H28d,H28e,H28f), C21A(H21a,H21b,H21c), C8B(H8Ba,H8Bb,H8Bc),
 C10A(H10a,H10b,H10c), C21B(H21d,H21e,H21f), C10B(H10d,H10e,H10f), C12B(H12g,
 H12h,H12i), C14B(H14g,H14h,H14i), C13B(H13g,H13h,H13i), C12A(H12a,H12b,H12c),
 C14A(H14a,H14b,H14c), C13A(H13a,H13b,H13c), C14C(H14d,H14e,H14f), C12C(H12d,
 H12e,H12f), C13C(H13d,H13e,H13f), C35A(H35a,H35b,H35c), C35B(H35d,H35e,H35f),
 C5(H5a,H5b,H5c), C6(H6c,H6d,H6e), C7(H7a,H7b,H7c)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Co1A Co 0.05931(8) 0.64110(3) 0.54272(4) 0.0392(3) Uani 1 1 d . . . . .
 Co1B Co 0.48338(8) 0.62741(3) 0.05431(4) 0.0382(2) Uani 1 1 d . . . . .
 O2B O 0.3361(4) 0.60555(16) 0.07351(17) 0.0485(10) Uani 1 1 d . . . . .
 O2A O 0.2077(4) 0.62060(16) 0.51923(19) 0.0496(11) Uani 1 1 d . . . . .
 O1B O 0.4237(4) 0.62653(15) -0.02849(19) 0.0470(10) Uani 1 1 d . . . . .
 O1A O 0.1266(4) 0.63670(16) 0.6243(2) 0.0515(11) Uani 1 1 d . . . . .
 N1A N -0.0169(5) 0.5820(2) 0.5265(3) 0.0519(13) Uani 1 1 d D . . . .
 N1B N 0.5543(5) 0.56835(18) 0.0630(2) 0.0481(12) Uani 1 1 d D . . . .
 N4A N 0.0088(4) 0.6478(2) 0.4527(2) 0.0479(13) Uani 1 1 d . . . . .
 C1A C 0.2404(6) 0.6270(2) 0.6262(3) 0.0440(14) Uani 1 1 d . . . . .
 N4B N 0.5284(5) 0.62874(18) 0.1439(2) 0.0448(12) Uani 1 1 d . . . . .
 C6B C 0.2401(5) 0.6182(2) -0.0882(2) 0.0403(13) Uani 1 1 d . . . . .
 H6B H 0.272431 0.627608 -0.124870 0.048 Uiso 1 1 calc R U . . .
 C6A C 0.3119(6) 0.6270(2) 0.6792(3) 0.0478(15) Uani 1 1 d . . . . .
 H6A H 0.280452 0.634200 0.717137 0.057 Uiso 1 1 calc R U . . .
 C1B C 0.3091(5) 0.6164(2) -0.0330(3) 0.0391(12) Uani 1 1 d . . . . .
 C2B C 0.2598(5) 0.6038(2) 0.0223(2) 0.0404(13) Uani 1 1 d . . . . .
 C5A C 0.4287(6) 0.6169(2) 0.6789(3) 0.0488(15) Uani 1 1 d . . . . .
 C3B C 0.1442(6) 0.5910(2) 0.0214(3) 0.0471(14) Uani 1 1 d . . . . .
 C5B C 0.1220(6) 0.6060(2) -0.0892(3) 0.0444(13) Uani 1 1 d . . . . .
 C2A C 0.2863(5) 0.6177(2) 0.5685(3) 0.0405(13) Uani 1 1 d . . . . .
 C3A C 0.4048(6) 0.6067(2) 0.5665(3) 0.0464(14) Uani 1 1 d . . . . .
 C4B C 0.0780(6) 0.5926(2) -0.0350(3) 0.0488(15) Uani 1 1 d . . . . .
 H4B H -0.001423 0.583965 -0.036122 0.059 Uiso 1 1 calc R U . . .
 C7A C 0.4565(6) 0.5946(2) 0.5056(3) 0.0503(15) Uani 1 1 d . . . . .
 C4A C 0.4736(6) 0.6071(2) 0.6217(3) 0.0481(15) Uani 1 1 d . . . . .
 H4A H 0.554185 0.600533 0.620928 0.058 Uiso 1 1 calc R U . . .
 C27A C -0.1458(6) 0.6789(3) 0.6107(3) 0.0591(19) Uani 1 1 d D . . . .
 H27A H -0.105346 0.671861 0.648957 0.071 Uiso 0.339(11) 1 calc R U P A 2
 N2A N -0.1012(4) 0.66632(18) 0.5573(2) 0.0433(11) Uani 1 1 d . . . . .
 C23A C -0.1615(5) 0.6764(2) 0.5036(3) 0.0436(13) Uani 1 1 d . . . . .
 C24A C -0.2662(6) 0.6989(3) 0.5015(4) 0.072(2) Uani 1 1 d . . . . .
 H24A H -0.308214 0.704663 0.463168 0.086 Uiso 1 1 calc R U . . .
 C25A C -0.3071(7) 0.7123(4) 0.5548(5) 0.101(4) Uani 1 1 d . . . . .
 H25A H -0.376103 0.729103 0.554008 0.122 Uiso 1 1 calc R U . . .
 C26A C -0.2494(8) 0.7017(4) 0.6102(5) 0.091(3) Uani 1 1 d . . . . .
 H26A H -0.280149 0.710007 0.647776 0.109 Uiso 1 1 calc R U . . .
 C20A C -0.0724(6) 0.5560(3) 0.5644(3) 0.0602(18) Uani 1 1 d D . . . .
 C16A C -0.0303(6) 0.5740(2) 0.4652(3) 0.0530(17) Uani 1 1 d D . . . .
 C15A C 0.0266(7) 0.6056(3) 0.4253(3) 0.0605(19) Uani 1 1 d . . . . .
 H15A H 0.110937 0.599310 0.424322 0.073 Uiso 1 1 calc R U . . .
 H15B H -0.009646 0.604475 0.382598 0.073 Uiso 1 1 calc R U . . .
 C11B C 0.0433(6) 0.6071(2) -0.1497(3) 0.0503(15) Uani 1 1 d D . . . .
 C7B C 0.0901(6) 0.5753(3) 0.0801(3) 0.0537(17) Uani 1 1 d . . . . .
 C27B C 0.6889(7) 0.6686(3) -0.0075(3) 0.0618(19) Uani 1 1 d D . . . .
 H27B H 0.649237 0.664317 -0.046842 0.074 Uiso 0.415(10) 1 calc R U P B 2
 C22A C -0.1169(5) 0.6600(3) 0.4456(3) 0.0511(16) Uani 1 1 d . . . . .
 H22A H -0.127832 0.682318 0.413411 0.061 Uiso 1 1 calc R U . . .
 H22B H -0.163302 0.634623 0.431622 0.061 Uiso 1 1 calc R U . . .
 C15B C 0.5071(7) 0.5848(2) 0.1667(3) 0.0596(19) Uani 1 1 d . . . . .
 H15C H 0.545186 0.580901 0.208588 0.072 Uiso 1 1 calc R U . . .
 H15D H 0.422280 0.579679 0.168363 0.072 Uiso 1 1 calc R U . . .
 C16B C 0.5565(7) 0.5546(2) 0.1233(3) 0.0587(18) Uani 1 1 d D . . . .
 C20B C 0.6018(7) 0.5429(2) 0.0207(3) 0.0619(19) Uani 1 1 d D . . . .
 C29B C 0.4513(6) 0.6603(3) 0.1714(3) 0.0590(19) Uani 1 1 d . . . . .
 H29C H 0.486727 0.669826 0.211958 0.071 Uiso 1 1 calc R U . . .
 H29D H 0.374875 0.646910 0.177849 0.071 Uiso 1 1 calc R U . . .
 C17A C -0.0928(7) 0.5391(3) 0.4401(4) 0.069(2) Uani 1 1 d D . . . .
 H17A H -0.098267 0.533844 0.396926 0.083 Uiso 1 1 calc R U . . .
 C28A C -0.0874(8) 0.6713(4) 0.6713(4) 0.0552(7) Uani 0.661(11) 1 d D . P A 1
 H28A H -0.018128 0.653446 0.667136 0.083 Uiso 0.661(11) 1 calc R U P A 1
 H28B H -0.140850 0.656492 0.697367 0.083 Uiso 0.661(11) 1 calc R U P A 1
 H28C H -0.063882 0.698735 0.690223 0.083 Uiso 0.661(11) 1 calc R U P A 1
 C19A C -0.1368(6) 0.5198(3) 0.5424(4) 0.0611(18) Uani 1 1 d D . . . .
 H19A H -0.172596 0.501051 0.569885 0.073 Uiso 1 1 calc R U . . .
 C22B C 0.6524(6) 0.6404(2) 0.1545(3) 0.0499(15) Uani 1 1 d . . . . .
 H22C H 0.697975 0.614427 0.166588 0.060 Uiso 1 1 calc R U . . .
 H22D H 0.661353 0.661040 0.189124 0.060 Uiso 1 1 calc R U . . .
 C8A C 0.4440(6) 0.6312(2) 0.4597(3) 0.0511(16) Uani 1 1 d . . . . .
 H8AA H 0.362567 0.640744 0.455675 0.077 Uiso 1 1 calc R U . . .
 H8AB H 0.467249 0.621417 0.419565 0.077 Uiso 1 1 calc R U . . .
 H8AC H 0.494174 0.655047 0.474315 0.077 Uiso 1 1 calc R U . . .
 C18A C -0.1457(7) 0.5127(3) 0.4796(4) 0.071(2) Uani 1 1 d D . . . .
 H18A H -0.189687 0.488897 0.463510 0.085 Uiso 1 1 calc R U . . .
 C9A C 0.3898(7) 0.5545(3) 0.4789(3) 0.0564(17) Uani 1 1 d . . . . .
 H9AA H 0.405592 0.530000 0.506450 0.085 Uiso 1 1 calc R U . . .
 H9AB H 0.415993 0.547846 0.438075 0.085 Uiso 1 1 calc R U . . .
 H9AC H 0.305817 0.560444 0.475378 0.085 Uiso 1 1 calc R U . . .
 C29A C 0.0862(6) 0.6821(3) 0.4293(3) 0.067(2) Uani 1 1 d D . . . .
 H29A H 0.162386 0.669490 0.420677 0.080 Uiso 1 1 calc R U . . .
 H29B H 0.049907 0.694019 0.390326 0.080 Uiso 1 1 calc R U . . .
 C9B C 0.1585(8) 0.5356(2) 0.1048(3) 0.0604(18) Uani 1 1 d . . . . .
 H9BA H 0.240599 0.543263 0.113936 0.091 Uiso 1 1 calc R U . . .
 H9BB H 0.152788 0.512838 0.073596 0.091 Uiso 1 1 calc R U . . .
 H9BC H 0.125487 0.525382 0.142447 0.091 Uiso 1 1 calc R U . . .
 C28B C 0.6354(12) 0.6646(5) -0.0695(4) 0.0664(16) Uani 0.585(10) 1 d D . P B
 1
 H28D H 0.649538 0.635776 -0.085205 0.100 Uiso 0.585(10) 1 calc R U P B 1
 H28E H 0.669207 0.685920 -0.096144 0.100 Uiso 0.585(10) 1 calc R U P B 1
 H28F H 0.551139 0.669481 -0.069139 0.100 Uiso 0.585(10) 1 calc R U P B 1
 C21A C -0.0611(6) 0.5643(3) 0.6304(3) 0.0552(7) Uani 1 1 d D . . . .
 H21A H 0.013455 0.578606 0.641261 0.083 Uiso 1 1 calc R U . . .
 H21B H -0.063894 0.537087 0.652804 0.083 Uiso 1 1 calc R U . . .
 H21C H -0.125367 0.582743 0.641581 0.083 Uiso 1 1 calc R U . . .
 C8B C 0.0964(6) 0.6109(3) 0.1281(3) 0.0589(18) Uani 1 1 d . . . . .
 H8BA H 0.073289 0.599536 0.167464 0.088 Uiso 1 1 calc R U . . .
 H8BB H 0.043583 0.634163 0.114346 0.088 Uiso 1 1 calc R U . . .
 H8BC H 0.176492 0.621802 0.133427 0.088 Uiso 1 1 calc R U . . .
 C10A C 0.5841(6) 0.5817(3) 0.5144(3) 0.0584(18) Uani 1 1 d . . . . .
 H10A H 0.630113 0.605939 0.531466 0.088 Uiso 1 1 calc R U . . .
 H10B H 0.612231 0.573554 0.474501 0.088 Uiso 1 1 calc R U . . .
 H10C H 0.592429 0.557333 0.542775 0.088 Uiso 1 1 calc R U . . .
 C21B C 0.6105(7) 0.5580(3) -0.0417(3) 0.0664(16) Uani 1 1 d D . . . .
 H21D H 0.672627 0.579531 -0.042234 0.100 Uiso 1 1 calc R U . . .
 H21E H 0.536140 0.570900 -0.056942 0.100 Uiso 1 1 calc R U . . .
 H21F H 0.628695 0.533886 -0.068274 0.100 Uiso 1 1 calc R U . . .
 C18B C 0.6558(10) 0.4911(3) 0.0995(5) 0.095(3) Uani 1 1 d D . . . .
 H18B H 0.693869 0.465176 0.112121 0.114 Uiso 1 1 calc R U . . .
 C17B C 0.6055(10) 0.5162(3) 0.1424(5) 0.093(4) Uani 1 1 d D . . . .
 H17B H 0.604651 0.507178 0.184108 0.112 Uiso 1 1 calc R U . . .
 C19B C 0.6515(9) 0.5031(3) 0.0393(5) 0.086(3) Uani 1 1 d D . . . .
 H19B H 0.682079 0.484643 0.009628 0.104 Uiso 1 1 calc R U . . .
 C10B C -0.0375(8) 0.5617(3) 0.0686(3) 0.075(3) Uani 1 1 d . . . . .
 H10D H -0.043299 0.538327 0.038506 0.113 Uiso 1 1 calc R U . . .
 H10E H -0.083846 0.586203 0.052623 0.113 Uiso 1 1 calc R U . . .
 H10F H -0.067203 0.552000 0.107396 0.113 Uiso 1 1 calc R U . . .
 C12B C 0.1066(12) 0.6148(5) -0.2061(5) 0.077(2) Uani 0.609(8) 1 d D . P C 1
 H12G H 0.051805 0.612625 -0.242636 0.116 Uiso 0.609(8) 1 calc R U P C 1
 H12H H 0.168450 0.593402 -0.208595 0.116 Uiso 0.609(8) 1 calc R U P C 1
 H12I H 0.141128 0.643581 -0.204199 0.116 Uiso 0.609(8) 1 calc R U P C 1
 C14B C -0.0178(12) 0.5639(4) -0.1578(6) 0.077(2) Uani 0.609(8) 1 d D . P C 1
 H14G H -0.066572 0.558939 -0.123364 0.116 Uiso 0.609(8) 1 calc R U P C 1
 H14H H 0.040821 0.541074 -0.158772 0.116 Uiso 0.609(8) 1 calc R U P C 1
 H14I H -0.066748 0.563794 -0.196619 0.116 Uiso 0.609(8) 1 calc R U P C 1
 C13B C -0.0494(11) 0.6401(4) -0.1446(6) 0.077(2) Uani 0.609(8) 1 d D . P C 1
 H13G H -0.105700 0.638256 -0.180546 0.116 Uiso 0.609(8) 1 calc R U P C 1
 H13H H -0.013835 0.668717 -0.142957 0.116 Uiso 0.609(8) 1 calc R U P C 1
 H13I H -0.089555 0.635161 -0.106986 0.116 Uiso 0.609(8) 1 calc R U P C 1
 P1B P -0.2317(2) 0.73740(7) 0.29655(9) 0.0961(10) Uani 1 1 d G . . . .
 F4B F -0.2215(5) 0.68681(7) 0.3019(2) 0.202(4) Uani 1 1 d G . . . .
 F1B F -0.1524(4) 0.73660(18) 0.23867(15) 0.180(4) Uani 1 1 d G . . . .
 F2B F -0.2417(4) 0.78782(7) 0.2913(2) 0.114(2) Uani 1 1 d G . . . .
 F3B F -0.3110(4) 0.73822(17) 0.35443(15) 0.157(3) Uani 1 1 d G . . . .
 F5B F -0.3487(3) 0.73249(14) 0.25098(18) 0.129(2) Uani 1 1 d G . . . .
 F6B F -0.1146(3) 0.74233(14) 0.34201(18) 0.126(2) Uani 1 1 d G . . . .
 P1C P 0.71747(14) 0.46244(6) 0.70869(6) 0.0686(6) Uani 1 1 d G . . . .
 F5C F 0.6164(3) 0.43403(10) 0.68325(14) 0.1010(19) Uani 1 1 d G . . . .
 F1C F 0.7957(3) 0.44377(12) 0.66214(12) 0.124(3) Uani 1 1 d G . . . .
 F4C F 0.7492(3) 0.42814(9) 0.75897(11) 0.0956(18) Uani 1 1 d G . . . .
 F6C F 0.8135(2) 0.49343(11) 0.73491(14) 0.112(2) Uani 1 1 d G . . . .
 F3C F 0.6364(2) 0.48119(10) 0.75545(11) 0.0812(14) Uani 1 1 d G . . . .
 F2C F 0.6811(3) 0.49802(9) 0.66153(11) 0.0860(15) Uani 1 1 d G . . . .
 C12A C 0.464(4) 0.5992(17) 0.7973(16) 0.0717(19) Uani 0.158(17) 1 d D . P D
 1
 H12A H 0.386562 0.586718 0.788338 0.108 Uiso 0.158(17) 1 calc R U P D 1
 H12B H 0.459833 0.622202 0.827644 0.108 Uiso 0.158(17) 1 calc R U P D 1
 H12C H 0.518016 0.576911 0.813815 0.108 Uiso 0.158(17) 1 calc R U P D 1
 C11A C 0.5083(6) 0.6172(2) 0.7384(3) 0.0595(18) Uani 1 1 d D . . . .
 C14A C 0.621(3) 0.5939(15) 0.725(2) 0.0717(19) Uani 0.158(17) 1 d D . P D 1
 H14A H 0.685819 0.605200 0.752324 0.108 Uiso 0.158(17) 1 calc R U P D 1
 H14B H 0.637539 0.598455 0.682139 0.108 Uiso 0.158(17) 1 calc R U P D 1
 H14C H 0.612230 0.563159 0.732899 0.108 Uiso 0.158(17) 1 calc R U P D 1
 C13A C 0.538(5) 0.6645(7) 0.749(2) 0.0717(19) Uani 0.158(17) 1 d D . P D 1
 H13A H 0.511973 0.673694 0.788599 0.108 Uiso 0.158(17) 1 calc R U P D 1
 H13B H 0.498269 0.681694 0.715762 0.108 Uiso 0.158(17) 1 calc R U P D 1
 H13C H 0.622468 0.668568 0.748364 0.108 Uiso 0.158(17) 1 calc R U P D 1
 C14C C 0.4666(9) 0.5810(4) 0.7790(5) 0.0717(19) Uani 0.842(17) 1 d D . P D 2
 H14D H 0.510801 0.581752 0.819233 0.108 Uiso 0.842(17) 1 calc R U P D 2
 H14E H 0.478951 0.553323 0.759119 0.108 Uiso 0.842(17) 1 calc R U P D 2
 H14F H 0.383310 0.584710 0.784664 0.108 Uiso 0.842(17) 1 calc R U P D 2
 C12C C 0.4930(10) 0.6595(3) 0.7727(5) 0.0717(19) Uani 0.842(17) 1 d D . P D
 2
 H12D H 0.414371 0.660784 0.787337 0.108 Uiso 0.842(17) 1 calc R U P D 2
 H12E H 0.504026 0.683598 0.744752 0.108 Uiso 0.842(17) 1 calc R U P D 2
 H12F H 0.550920 0.661232 0.807964 0.108 Uiso 0.842(17) 1 calc R U P D 2
 C13C C 0.6366(8) 0.6111(4) 0.7287(5) 0.0717(19) Uani 0.842(17) 1 d D . P D 2
 H13D H 0.681341 0.610280 0.768786 0.108 Uiso 0.842(17) 1 calc R U P D 2
 H13E H 0.664042 0.635052 0.704343 0.108 Uiso 0.842(17) 1 calc R U P D 2
 H13F H 0.647414 0.584148 0.706758 0.108 Uiso 0.842(17) 1 calc R U P D 2
 C35A C 0.1217(16) 0.7307(8) 0.6386(8) 0.0552(7) Uani 0.339(11) 1 d D . P A 2
 H35A H 0.042969 0.722667 0.648812 0.083 Uiso 0.339(11) 1 calc R U P A 2
 H35B H 0.146863 0.756347 0.662025 0.083 Uiso 0.339(11) 1 calc R U P A 2
 H35C H 0.175765 0.707109 0.649068 0.083 Uiso 0.339(11) 1 calc R U P A 2
 C1 C 0.1277(10) 0.7314(4) 0.5840(5) 0.0552(7) Uani 0.661(11) 1 d D . P A 1
 H1 H 0.133706 0.720487 0.624951 0.066 Uiso 0.661(11) 1 calc R U P A 1
 C2 C 0.1386(10) 0.7748(4) 0.5729(6) 0.0552(7) Uani 0.661(11) 1 d D . P A 1
 H2 H 0.149950 0.794436 0.606148 0.066 Uiso 0.661(11) 1 calc R U P A 1
 C3 C 0.1328(10) 0.7889(4) 0.5133(6) 0.0552(7) Uani 0.661(11) 1 d D . P A 1
 H3 H 0.139417 0.818808 0.505783 0.066 Uiso 0.661(11) 1 calc R U P A 1
 C4 C 0.1180(12) 0.7621(4) 0.4649(5) 0.0552(7) Uani 0.661(11) 1 d D . P A 1
 H4 H 0.116533 0.773121 0.424172 0.066 Uiso 0.661(11) 1 calc R U P A 1
 N3A N 0.1073(5) 0.7034(2) 0.5327(3) 0.0552(7) Uani 1 1 d D . . . .
 C34B C 0.4139(12) 0.7161(3) 0.0210(5) 0.0471(9) Uani 0.585(10) 1 d D . P B 1
 H34B H 0.410222 0.706291 -0.020504 0.057 Uiso 0.585(10) 1 calc R U P B 1
 C33B C 0.3988(10) 0.7597(4) 0.0342(6) 0.0471(9) Uani 0.585(10) 1 d D . P B 1
 H33B H 0.385186 0.780139 0.002067 0.057 Uiso 0.585(10) 1 calc R U P B 1
 C32B C 0.4042(10) 0.7719(4) 0.0945(7) 0.0471(9) Uani 0.585(10) 1 d D . P B 1
 H32B H 0.394677 0.801257 0.104668 0.057 Uiso 0.585(10) 1 calc R U P B 1
 C31B C 0.4237(11) 0.7418(3) 0.1414(5) 0.0471(9) Uani 0.585(10) 1 d D . P B 1
 H31B H 0.429786 0.751272 0.183017 0.057 Uiso 0.585(10) 1 calc R U P B 1
 C30B C 0.4346(5) 0.6977(2) 0.1292(3) 0.0471(9) Uani 1 1 d D . . . .
 N3B N 0.4337(4) 0.68821(17) 0.0680(2) 0.0418(11) Uani 1 1 d D . . . .
 N2B N 0.6425(4) 0.65267(17) 0.0435(2) 0.0442(11) Uani 1 1 d . . . . .
 C23B C 0.7010(5) 0.6600(2) 0.0987(3) 0.0495(15) Uani 1 1 d . . . . .
 C24B C 0.8021(7) 0.6833(4) 0.1050(5) 0.087(3) Uani 1 1 d . . . . .
 H24B H 0.839848 0.687908 0.144704 0.105 Uiso 1 1 calc R U . . .
 C25B C 0.8482(9) 0.6998(5) 0.0544(7) 0.115(4) Uani 1 1 d . . . . .
 H25B H 0.916531 0.717060 0.058338 0.138 Uiso 1 1 calc R U . . .
 C26B C 0.7937(10) 0.6910(4) -0.0028(7) 0.106(4) Uani 1 1 d . . . . .
 H26B H 0.827808 0.700324 -0.039025 0.128 Uiso 1 1 calc R U . . .
 C35B C 0.4146(14) 0.7197(7) -0.0332(7) 0.0664(16) Uani 0.415(10) 1 d D . P B
 2
 H35D H 0.487473 0.706243 -0.044056 0.100 Uiso 0.415(10) 1 calc R U P B 2
 H35E H 0.407369 0.748116 -0.052387 0.100 Uiso 0.415(10) 1 calc R U P B 2
 H35F H 0.348332 0.701835 -0.048092 0.100 Uiso 0.415(10) 1 calc R U P B 2
 C34A C 0.1211(12) 0.7399(5) 0.5720(7) 0.0552(7) Uani 0.339(11) 1 d D . P A 2
 C33A C 0.1359(18) 0.7811(6) 0.5504(10) 0.0552(7) Uani 0.339(11) 1 d D . P A
 2
 H33A H 0.151813 0.803568 0.579240 0.066 Uiso 0.339(11) 1 calc R U P A 2
 C32A C 0.1286(18) 0.7906(5) 0.4889(10) 0.0552(7) Uani 0.339(11) 1 d D . P A
 2
 H32A H 0.133422 0.819263 0.474678 0.066 Uiso 0.339(11) 1 calc R U P A 2
 C31A C 0.114(2) 0.7573(5) 0.4493(9) 0.0552(7) Uani 0.339(11) 1 d D . P A 2
 H31A H 0.110474 0.761539 0.405931 0.066 Uiso 0.339(11) 1 calc R U P A 2
 C30A C 0.1044(6) 0.7165(2) 0.4748(3) 0.0552(7) Uani 1 1 d D . . . .
 C31C C 0.4189(15) 0.7355(4) 0.1603(7) 0.0471(9) Uani 0.415(10) 1 d D . P B 2
 H31C H 0.418624 0.737154 0.203888 0.057 Uiso 0.415(10) 1 calc R U P B 2
 C32C C 0.4035(13) 0.7715(4) 0.1215(9) 0.0471(9) Uani 0.415(10) 1 d D . P B 2
 H32C H 0.395556 0.799501 0.137979 0.057 Uiso 0.415(10) 1 calc R U P B 2
 C33C C 0.4005(13) 0.7648(5) 0.0597(9) 0.0471(9) Uani 0.415(10) 1 d D . P B 2
 H33C H 0.387523 0.788543 0.032824 0.057 Uiso 0.415(10) 1 calc R U P B 2
 C34C C 0.4157(17) 0.7241(4) 0.0342(6) 0.0471(9) Uani 0.415(10) 1 d D . P B 2
 C5 C 0.0587(18) 0.6494(5) -0.1825(9) 0.077(2) Uani 0.391(8) 1 d D . P C 2
 H5A H 0.017876 0.648235 -0.223635 0.116 Uiso 0.391(8) 1 calc R U P C 2
 H5B H 0.141924 0.654651 -0.186408 0.116 Uiso 0.391(8) 1 calc R U P C 2
 H5C H 0.026108 0.672642 -0.158747 0.116 Uiso 0.391(8) 1 calc R U P C 2
 C6 C -0.0824(13) 0.6008(7) -0.1397(9) 0.077(2) Uani 0.391(8) 1 d D . P C 2
 H6C H -0.104591 0.619659 -0.106517 0.116 Uiso 0.391(8) 1 calc R U P C 2
 H6D H -0.095777 0.570853 -0.128424 0.116 Uiso 0.391(8) 1 calc R U P C 2
 H6E H -0.129705 0.607653 -0.177767 0.116 Uiso 0.391(8) 1 calc R U P C 2
 C7 C 0.0852(18) 0.5723(6) -0.1909(8) 0.077(2) Uani 0.391(8) 1 d D . P C 2
 H7A H 0.066161 0.544174 -0.174104 0.116 Uiso 0.391(8) 1 calc R U P C 2
 H7B H 0.169929 0.574639 -0.192935 0.116 Uiso 0.391(8) 1 calc R U P C 2
 H7C H 0.046835 0.575388 -0.232338 0.116 Uiso 0.391(8) 1 calc R U P C 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Co1A O2A 1.923(5) . ?
 Co1A O1A 1.889(5) . ?
 Co1A N1A 2.060(6) . ?
 Co1A N4A 2.013(5) . ?
 Co1A N2A 2.050(5) . ?
 Co1A N3A 2.035(7) . ?
 Co1B O2B 1.898(5) . ?
 Co1B O1B 1.881(4) . ?
 Co1B N1B 2.017(6) . ?
 Co1B N4B 1.981(5) . ?
 Co1B N3B 2.008(5) . ?
 Co1B N2B 2.019(6) . ?
 O2B C2B 1.368(7) . ?
 O2A C2A 1.355(7) . ?
 O1B C1B 1.350(7) . ?
 O1A C1A 1.339(8) . ?
 N1A C20A 1.349(9) . ?
 N1A C16A 1.352(8) . ?
 N1B C16B 1.377(8) . ?
 N1B C20B 1.361(8) . ?
 N4A C15A 1.467(10) . ?
 N4A C22A 1.490(8) . ?
 N4A C29A 1.502(10) . ?
 C1A C6A 1.367(9) . ?
 C1A C2A 1.426(8) . ?
 N4B C15B 1.485(9) . ?
 N4B C29B 1.479(9) . ?
 N4B C22B 1.472(8) . ?
 C6B H6B 0.9500 . ?
 C6B C1B 1.392(8) . ?
 C6B C5B 1.407(9) . ?
 C6A H6A 0.9500 . ?
 C6A C5A 1.379(10) . ?
 C1B C2B 1.421(7) . ?
 C2B C3B 1.386(9) . ?
 C5A C4A 1.415(9) . ?
 C5A C11A 1.529(9) . ?
 C3B C4B 1.397(9) . ?
 C3B C7B 1.539(8) . ?
 C5B C4B 1.381(8) . ?
 C5B C11B 1.542(8) . ?
 C2A C3A 1.407(9) . ?
 C3A C7A 1.538(8) . ?
 C3A C4A 1.388(8) . ?
 C4B H4B 0.9500 . ?
 C7A C8A 1.517(10) . ?
 C7A C9A 1.556(10) . ?
 C7A C10A 1.519(10) . ?
 C4A H4A 0.9500 . ?
 C27A H27A 0.9500 . ?
 C27A N2A 1.359(8) . ?
 C27A C26A 1.386(13) . ?
 C27A C28A 1.456(8) . ?
 N2A C23A 1.352(8) . ?
 C23A C24A 1.391(9) . ?
 C23A C22A 1.485(9) . ?
 C24A H24A 0.9500 . ?
 C24A C25A 1.348(13) . ?
 C25A H25A 0.9500 . ?
 C25A C26A 1.373(15) . ?
 C26A H26A 0.9500 . ?
 C20A C19A 1.414(12) . ?
 C20A C21A 1.456(8) . ?
 C16A C15A 1.495(11) . ?
 C16A C17A 1.394(10) . ?
 C15A H15A 0.9900 . ?
 C15A H15B 0.9900 . ?
 C11B C12B 1.490(11) . ?
 C11B C14B 1.524(12) . ?
 C11B C13B 1.491(12) . ?
 C11B C5 1.517(14) . ?
 C11B C6 1.488(14) . ?
 C11B C7 1.509(14) . ?
 C7B C9B 1.541(11) . ?
 C7B C8B 1.522(11) . ?
 C7B C10B 1.529(11) . ?
 C27B H27B 0.9500 . ?
 C27B C28B 1.447(8) . ?
 C27B N2B 1.358(8) . ?
 C27B C26B 1.390(14) . ?
 C22A H22A 0.9900 . ?
 C22A H22B 0.9900 . ?
 C15B H15C 0.9900 . ?
 C15B H15D 0.9900 . ?
 C15B C16B 1.475(11) . ?
 C16B C17B 1.376(10) . ?
 C20B C21B 1.447(8) . ?
 C20B C19B 1.413(11) . ?
 C29B H29C 0.9900 . ?
 C29B H29D 0.9900 . ?
 C29B C30B 1.490(10) . ?
 C17A H17A 0.9500 . ?
 C17A C18A 1.364(11) . ?
 C28A H28A 0.9800 . ?
 C28A H28B 0.9800 . ?
 C28A H28C 0.9800 . ?
 C19A H19A 0.9500 . ?
 C19A C18A 1.381(10) . ?
 C22B H22C 0.9900 . ?
 C22B H22D 0.9900 . ?
 C22B C23B 1.502(10) . ?
 C8A H8AA 0.9800 . ?
 C8A H8AB 0.9800 . ?
 C8A H8AC 0.9800 . ?
 C18A H18A 0.9500 . ?
 C9A H9AA 0.9800 . ?
 C9A H9AB 0.9800 . ?
 C9A H9AC 0.9800 . ?
 C29A H29A 0.9900 . ?
 C29A H29B 0.9900 . ?
 C29A C30A 1.465(12) . ?
 C9B H9BA 0.9800 . ?
 C9B H9BB 0.9800 . ?
 C9B H9BC 0.9800 . ?
 C28B H28D 0.9800 . ?
 C28B H28E 0.9800 . ?
 C28B H28F 0.9800 . ?
 C21A H21A 0.9800 . ?
 C21A H21B 0.9800 . ?
 C21A H21C 0.9800 . ?
 C8B H8BA 0.9800 . ?
 C8B H8BB 0.9800 . ?
 C8B H8BC 0.9800 . ?
 C10A H10A 0.9800 . ?
 C10A H10B 0.9800 . ?
 C10A H10C 0.9800 . ?
 C21B H21D 0.9800 . ?
 C21B H21E 0.9800 . ?
 C21B H21F 0.9800 . ?
 C18B H18B 0.9500 . ?
 C18B C17B 1.375(13) . ?
 C18B C19B 1.360(13) . ?
 C17B H17B 0.9500 . ?
 C19B H19B 0.9500 . ?
 C10B H10D 0.9800 . ?
 C10B H10E 0.9800 . ?
 C10B H10F 0.9800 . ?
 C12B H12G 0.9800 . ?
 C12B H12H 0.9800 . ?
 C12B H12I 0.9800 . ?
 C14B H14G 0.9800 . ?
 C14B H14H 0.9800 . ?
 C14B H14I 0.9800 . ?
 C13B H13G 0.9800 . ?
 C13B H13H 0.9800 . ?
 C13B H13I 0.9800 . ?
 P1B F4B 1.5858 . ?
 P1B F1B 1.6061 . ?
 P1B F2B 1.5802 . ?
 P1B F3B 1.6058 . ?
 P1B F5B 1.6193 . ?
 P1B F6B 1.6191 . ?
 P1C F5C 1.5323 . ?
 P1C F1C 1.5173 . ?
 P1C F4C 1.5545 . ?
 P1C F6C 1.5449 . ?
 P1C F3C 1.5421 . ?
 P1C F2C 1.5481 . ?
 C12A H12A 0.9800 . ?
 C12A H12B 0.9800 . ?
 C12A H12C 0.9800 . ?
 C12A C11A 1.519(16) . ?
 C11A C14A 1.530(17) . ?
 C11A C13A 1.527(17) . ?
 C11A C14C 1.532(10) . ?
 C11A C12C 1.532(10) . ?
 C11A C13C 1.515(10) . ?
 C14A H14A 0.9800 . ?
 C14A H14B 0.9800 . ?
 C14A H14C 0.9800 . ?
 C13A H13A 0.9800 . ?
 C13A H13B 0.9800 . ?
 C13A H13C 0.9800 . ?
 C14C H14D 0.9800 . ?
 C14C H14E 0.9800 . ?
 C14C H14F 0.9800 . ?
 C12C H12D 0.9800 . ?
 C12C H12E 0.9800 . ?
 C12C H12F 0.9800 . ?
 C13C H13D 0.9800 . ?
 C13C H13E 0.9800 . ?
 C13C H13F 0.9800 . ?
 C35A H35A 0.9800 . ?
 C35A H35B 0.9800 . ?
 C35A H35C 0.9800 . ?
 C35A C34A 1.475(16) . ?
 C1 H1 0.9500 . ?
 C1 C2 1.383(14) . ?
 C1 N3A 1.423(12) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.366(13) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.346(13) . ?
 C4 H4 0.9500 . ?
 C4 C30A 1.447(14) . ?
 N3A C34A 1.426(16) . ?
 N3A C30A 1.325(8) . ?
 C34B H34B 0.9500 . ?
 C34B C33B 1.405(13) . ?
 C34B N3B 1.349(11) . ?
 C33B H33B 0.9500 . ?
 C33B C32B 1.363(13) . ?
 C32B H32B 0.9500 . ?
 C32B C31B 1.394(14) . ?
 C31B H31B 0.9500 . ?
 C31B C30B 1.407(11) . ?
 C30B N3B 1.362(7) . ?
 C30B C31C 1.379(13) . ?
 N3B C34C 1.348(13) . ?
 N2B C23B 1.352(8) . ?
 C23B C24B 1.369(11) . ?
 C24B H24B 0.9500 . ?
 C24B C25B 1.355(17) . ?
 C25B H25B 0.9500 . ?
 C25B C26B 1.381(18) . ?
 C26B H26B 0.9500 . ?
 C35B H35D 0.9800 . ?
 C35B H35E 0.9800 . ?
 C35B H35F 0.9800 . ?
 C35B C34C 1.471(16) . ?
 C34A C33A 1.382(18) . ?
 C33A H33A 0.9500 . ?
 C33A C32A 1.365(17) . ?
 C32A H32A 0.9500 . ?
 C32A C31A 1.351(16) . ?
 C31A H31A 0.9500 . ?
 C31A C30A 1.395(15) . ?
 C31C H31C 0.9500 . ?
 C31C C32C 1.407(16) . ?
 C32C H32C 0.9500 . ?
 C32C C33C 1.358(16) . ?
 C33C H33C 0.9500 . ?
 C33C C34C 1.399(15) . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C6 H6C 0.9800 . ?
 C6 H6D 0.9800 . ?
 C6 H6E 0.9800 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O2A Co1A N1A 91.7(2) . . ?
 O2A Co1A N4A 88.6(2) . . ?
 O2A Co1A N2A 173.0(2) . . ?
 O2A Co1A N3A 92.1(2) . . ?
 O1A Co1A O2A 85.10(19) . . ?
 O1A Co1A N1A 103.7(2) . . ?
 O1A Co1A N4A 172.4(2) . . ?
 O1A Co1A N2A 101.2(2) . . ?
 O1A Co1A N3A 94.2(2) . . ?
 N4A Co1A N1A 80.6(2) . . ?
 N4A Co1A N2A 84.9(2) . . ?
 N4A Co1A N3A 81.9(3) . . ?
 N2A Co1A N1A 89.7(2) . . ?
 N3A Co1A N1A 161.9(2) . . ?
 N3A Co1A N2A 84.5(2) . . ?
 O2B Co1B N1B 90.7(2) . . ?
 O2B Co1B N4B 88.0(2) . . ?
 O2B Co1B N3B 92.3(2) . . ?
 O2B Co1B N2B 173.8(2) . . ?
 O1B Co1B O2B 86.30(18) . . ?
 O1B Co1B N1B 101.2(2) . . ?
 O1B Co1B N4B 173.8(2) . . ?
 O1B Co1B N3B 93.9(2) . . ?
 O1B Co1B N2B 99.5(2) . . ?
 N1B Co1B N2B 90.3(2) . . ?
 N4B Co1B N1B 81.5(2) . . ?
 N4B Co1B N3B 83.8(2) . . ?
 N4B Co1B N2B 86.1(2) . . ?
 N3B Co1B N1B 164.8(2) . . ?
 N3B Co1B N2B 85.3(2) . . ?
 C2B O2B Co1B 111.4(3) . . ?
 C2A O2A Co1A 111.4(3) . . ?
 C1B O1B Co1B 111.1(3) . . ?
 C1A O1A Co1A 112.3(4) . . ?
 C20A N1A Co1A 130.3(5) . . ?
 C20A N1A C16A 117.7(7) . . ?
 C16A N1A Co1A 110.6(5) . . ?
 C16B N1B Co1B 110.7(5) . . ?
 C20B N1B Co1B 130.4(5) . . ?
 C20B N1B C16B 118.7(6) . . ?
 C15A N4A Co1A 105.2(4) . . ?
 C15A N4A C22A 110.4(6) . . ?
 C15A N4A C29A 113.5(6) . . ?
 C22A N4A Co1A 109.6(4) . . ?
 C22A N4A C29A 112.1(6) . . ?
 C29A N4A Co1A 105.5(4) . . ?
 O1A C1A C6A 123.5(5) . . ?
 O1A C1A C2A 116.1(5) . . ?
 C6A C1A C2A 120.3(6) . . ?
 C15B N4B Co1B 105.7(4) . . ?
 C29B N4B Co1B 106.9(4) . . ?
 C29B N4B C15B 111.2(6) . . ?
 C22B N4B Co1B 109.9(4) . . ?
 C22B N4B C15B 110.9(5) . . ?
 C22B N4B C29B 111.9(5) . . ?
 C1B C6B H6B 120.3 . . ?
 C1B C6B C5B 119.5(5) . . ?
 C5B C6B H6B 120.3 . . ?
 C1A C6A H6A 119.3 . . ?
 C1A C6A C5A 121.5(6) . . ?
 C5A C6A H6A 119.3 . . ?
 O1B C1B C6B 123.1(5) . . ?
 O1B C1B C2B 116.7(5) . . ?
 C6B C1B C2B 120.3(6) . . ?
 O2B C2B C1B 114.0(5) . . ?
 O2B C2B C3B 125.4(5) . . ?
 C3B C2B C1B 120.5(5) . . ?
 C6A C5A C4A 118.0(6) . . ?
 C6A C5A C11A 121.2(6) . . ?
 C4A C5A C11A 120.8(6) . . ?
 C2B C3B C4B 117.5(5) . . ?
 C2B C3B C7B 121.6(6) . . ?
 C4B C3B C7B 120.9(6) . . ?
 C6B C5B C11B 120.9(5) . . ?
 C4B C5B C6B 118.6(5) . . ?
 C4B C5B C11B 120.4(6) . . ?
 O2A C2A C1A 114.5(5) . . ?
 O2A C2A C3A 125.7(5) . . ?
 C3A C2A C1A 119.8(6) . . ?
 C2A C3A C7A 121.4(5) . . ?
 C4A C3A C2A 117.6(5) . . ?
 C4A C3A C7A 121.1(6) . . ?
 C3B C4B H4B 118.3 . . ?
 C5B C4B C3B 123.5(6) . . ?
 C5B C4B H4B 118.3 . . ?
 C3A C7A C9A 108.0(5) . . ?
 C8A C7A C3A 110.9(6) . . ?
 C8A C7A C9A 109.8(6) . . ?
 C8A C7A C10A 109.1(6) . . ?
 C10A C7A C3A 112.7(6) . . ?
 C10A C7A C9A 106.3(6) . . ?
 C5A C4A H4A 118.6 . . ?
 C3A C4A C5A 122.8(6) . . ?
 C3A C4A H4A 118.6 . . ?
 N2A C27A H27A 119.4 . . ?
 N2A C27A C26A 121.2(7) . . ?
 N2A C27A C28A 123.3(7) . . ?
 C26A C27A H27A 119.4 . . ?
 C26A C27A C28A 115.5(7) . . ?
 C27A N2A Co1A 129.9(4) . . ?
 C23A N2A Co1A 111.5(4) . . ?
 C23A N2A C27A 118.0(6) . . ?
 N2A C23A C24A 122.3(6) . . ?
 N2A C23A C22A 117.9(5) . . ?
 C24A C23A C22A 119.7(6) . . ?
 C23A C24A H24A 120.6 . . ?
 C25A C24A C23A 118.8(8) . . ?
 C25A C24A H24A 120.6 . . ?
 C24A C25A H25A 119.9 . . ?
 C24A C25A C26A 120.3(9) . . ?
 C26A C25A H25A 119.9 . . ?
 C27A C26A H26A 120.3 . . ?
 C25A C26A C27A 119.4(8) . . ?
 C25A C26A H26A 120.3 . . ?
 N1A C20A C19A 122.2(6) . . ?
 N1A C20A C21A 118.9(7) . . ?
 C19A C20A C21A 118.8(7) . . ?
 N1A C16A C15A 115.3(6) . . ?
 N1A C16A C17A 123.4(7) . . ?
 C17A C16A C15A 121.3(6) . . ?
 N4A C15A C16A 106.1(6) . . ?
 N4A C15A H15A 110.5 . . ?
 N4A C15A H15B 110.5 . . ?
 C16A C15A H15A 110.5 . . ?
 C16A C15A H15B 110.5 . . ?
 H15A C15A H15B 108.7 . . ?
 C12B C11B C5B 114.5(7) . . ?
 C12B C11B C14B 107.2(7) . . ?
 C12B C11B C13B 110.0(8) . . ?
 C14B C11B C5B 108.5(7) . . ?
 C13B C11B C5B 109.3(7) . . ?
 C13B C11B C14B 107.2(8) . . ?
 C5 C11B C5B 109.8(9) . . ?
 C6 C11B C5B 112.9(9) . . ?
 C6 C11B C5 109.3(10) . . ?
 C6 C11B C7 110.2(9) . . ?
 C7 C11B C5B 107.4(9) . . ?
 C7 C11B C5 107.1(9) . . ?
 C3B C7B C9B 108.6(6) . . ?
 C8B C7B C3B 109.5(6) . . ?
 C8B C7B C9B 110.4(6) . . ?
 C8B C7B C10B 108.2(6) . . ?
 C10B C7B C3B 113.0(5) . . ?
 C10B C7B C9B 107.1(7) . . ?
 N2B C27B H27B 119.6 . . ?
 N2B C27B C28B 124.4(9) . . ?
 N2B C27B C26B 120.9(8) . . ?
 C26B C27B H27B 119.6 . . ?
 C26B C27B C28B 114.8(10) . . ?
 N4A C22A H22A 109.0 . . ?
 N4A C22A H22B 109.0 . . ?
 C23A C22A N4A 113.0(5) . . ?
 C23A C22A H22A 109.0 . . ?
 C23A C22A H22B 109.0 . . ?
 H22A C22A H22B 107.8 . . ?
 N4B C15B H15C 110.3 . . ?
 N4B C15B H15D 110.3 . . ?
 H15C C15B H15D 108.5 . . ?
 C16B C15B N4B 107.2(6) . . ?
 C16B C15B H15C 110.3 . . ?
 C16B C15B H15D 110.3 . . ?
 N1B C16B C15B 115.4(6) . . ?
 C17B C16B N1B 122.6(8) . . ?
 C17B C16B C15B 122.0(7) . . ?
 N1B C20B C21B 120.1(7) . . ?
 N1B C20B C19B 119.5(7) . . ?
 C19B C20B C21B 120.1(8) . . ?
 N4B C29B H29C 109.9 . . ?
 N4B C29B H29D 109.9 . . ?
 N4B C29B C30B 109.0(5) . . ?
 H29C C29B H29D 108.3 . . ?
 C30B C29B H29C 109.9 . . ?
 C30B C29B H29D 109.9 . . ?
 C16A C17A H17A 121.2 . . ?
 C18A C17A C16A 117.6(7) . . ?
 C18A C17A H17A 121.2 . . ?
 C27A C28A H28A 109.5 . . ?
 C27A C28A H28B 109.5 . . ?
 C27A C28A H28C 109.5 . . ?
 H28A C28A H28B 109.5 . . ?
 H28A C28A H28C 109.5 . . ?
 H28B C28A H28C 109.5 . . ?
 C20A C19A H19A 121.2 . . ?
 C18A C19A C20A 117.5(8) . . ?
 C18A C19A H19A 121.2 . . ?
 N4B C22B H22C 109.1 . . ?
 N4B C22B H22D 109.1 . . ?
 N4B C22B C23B 112.7(5) . . ?
 H22C C22B H22D 107.8 . . ?
 C23B C22B H22C 109.1 . . ?
 C23B C22B H22D 109.1 . . ?
 C7A C8A H8AA 109.5 . . ?
 C7A C8A H8AB 109.5 . . ?
 C7A C8A H8AC 109.5 . . ?
 H8AA C8A H8AB 109.5 . . ?
 H8AA C8A H8AC 109.5 . . ?
 H8AB C8A H8AC 109.5 . . ?
 C17A C18A C19A 121.5(8) . . ?
 C17A C18A H18A 119.3 . . ?
 C19A C18A H18A 119.3 . . ?
 C7A C9A H9AA 109.5 . . ?
 C7A C9A H9AB 109.5 . . ?
 C7A C9A H9AC 109.5 . . ?
 H9AA C9A H9AB 109.5 . . ?
 H9AA C9A H9AC 109.5 . . ?
 H9AB C9A H9AC 109.5 . . ?
 N4A C29A H29A 109.5 . . ?
 N4A C29A H29B 109.5 . . ?
 H29A C29A H29B 108.1 . . ?
 C30A C29A N4A 110.7(5) . . ?
 C30A C29A H29A 109.5 . . ?
 C30A C29A H29B 109.5 . . ?
 C7B C9B H9BA 109.5 . . ?
 C7B C9B H9BB 109.5 . . ?
 C7B C9B H9BC 109.5 . . ?
 H9BA C9B H9BB 109.5 . . ?
 H9BA C9B H9BC 109.5 . . ?
 H9BB C9B H9BC 109.5 . . ?
 C27B C28B H28D 109.5 . . ?
 C27B C28B H28E 109.5 . . ?
 C27B C28B H28F 109.5 . . ?
 H28D C28B H28E 109.5 . . ?
 H28D C28B H28F 109.5 . . ?
 H28E C28B H28F 109.5 . . ?
 C20A C21A H21A 109.5 . . ?
 C20A C21A H21B 109.5 . . ?
 C20A C21A H21C 109.5 . . ?
 H21A C21A H21B 109.5 . . ?
 H21A C21A H21C 109.5 . . ?
 H21B C21A H21C 109.5 . . ?
 C7B C8B H8BA 109.5 . . ?
 C7B C8B H8BB 109.5 . . ?
 C7B C8B H8BC 109.5 . . ?
 H8BA C8B H8BB 109.5 . . ?
 H8BA C8B H8BC 109.5 . . ?
 H8BB C8B H8BC 109.5 . . ?
 C7A C10A H10A 109.5 . . ?
 C7A C10A H10B 109.5 . . ?
 C7A C10A H10C 109.5 . . ?
 H10A C10A H10B 109.5 . . ?
 H10A C10A H10C 109.5 . . ?
 H10B C10A H10C 109.5 . . ?
 C20B C21B H21D 109.5 . . ?
 C20B C21B H21E 109.5 . . ?
 C20B C21B H21F 109.5 . . ?
 H21D C21B H21E 109.5 . . ?
 H21D C21B H21F 109.5 . . ?
 H21E C21B H21F 109.5 . . ?
 C17B C18B H18B 119.7 . . ?
 C19B C18B H18B 119.7 . . ?
 C19B C18B C17B 120.6(9) . . ?
 C16B C17B H17B 120.9 . . ?
 C18B C17B C16B 118.2(9) . . ?
 C18B C17B H17B 120.9 . . ?
 C20B C19B H19B 119.9 . . ?
 C18B C19B C20B 120.2(9) . . ?
 C18B C19B H19B 119.9 . . ?
 C7B C10B H10D 109.5 . . ?
 C7B C10B H10E 109.5 . . ?
 C7B C10B H10F 109.5 . . ?
 H10D C10B H10E 109.5 . . ?
 H10D C10B H10F 109.5 . . ?
 H10E C10B H10F 109.5 . . ?
 C11B C12B H12G 109.5 . . ?
 C11B C12B H12H 109.5 . . ?
 C11B C12B H12I 109.5 . . ?
 H12G C12B H12H 109.5 . . ?
 H12G C12B H12I 109.5 . . ?
 H12H C12B H12I 109.5 . . ?
 C11B C14B H14G 109.5 . . ?
 C11B C14B H14H 109.5 . . ?
 C11B C14B H14I 109.5 . . ?
 H14G C14B H14H 109.5 . . ?
 H14G C14B H14I 109.5 . . ?
 H14H C14B H14I 109.5 . . ?
 C11B C13B H13G 109.5 . . ?
 C11B C13B H13H 109.5 . . ?
 C11B C13B H13I 109.5 . . ?
 H13G C13B H13H 109.5 . . ?
 H13G C13B H13I 109.5 . . ?
 H13H C13B H13I 109.5 . . ?
 F4B P1B F1B 89.9 . . ?
 F4B P1B F3B 90.1 . . ?
 F4B P1B F5B 90.3 . . ?
 F4B P1B F6B 89.8 . . ?
 F1B P1B F5B 90.7 . . ?
 F1B P1B F6B 89.2 . . ?
 F2B P1B F4B 179.9 . . ?
 F2B P1B F1B 90.1 . . ?
 F2B P1B F3B 89.9 . . ?
 F2B P1B F5B 89.8 . . ?
 F2B P1B F6B 90.1 . . ?
 F3B P1B F1B 180.0 . . ?
 F3B P1B F5B 89.4 . . ?
 F3B P1B F6B 90.7 . . ?
 F6B P1B F5B 179.9 . . ?
 F5C P1C F4C 89.4 . . ?
 F5C P1C F6C 176.3 . . ?
 F5C P1C F3C 88.8 . . ?
 F5C P1C F2C 90.8 . . ?
 F1C P1C F5C 90.4 . . ?
 F1C P1C F4C 94.9 . . ?
 F1C P1C F6C 92.6 . . ?
 F1C P1C F3C 179.2 . . ?
 F1C P1C F2C 88.7 . . ?
 F6C P1C F4C 92.6 . . ?
 F6C P1C F2C 87.0 . . ?
 F3C P1C F4C 85.4 . . ?
 F3C P1C F6C 88.2 . . ?
 F3C P1C F2C 91.0 . . ?
 F2C P1C F4C 176.4 . . ?
 H12A C12A H12B 109.5 . . ?
 H12A C12A H12C 109.5 . . ?
 H12B C12A H12C 109.5 . . ?
 C11A C12A H12A 109.5 . . ?
 C11A C12A H12B 109.5 . . ?
 C11A C12A H12C 109.5 . . ?
 C5A C11A C14A 108(2) . . ?
 C5A C11A C14C 106.9(6) . . ?
 C5A C11A C12C 109.6(6) . . ?
 C12A C11A C5A 120(2) . . ?
 C12A C11A C14A 108.6(15) . . ?
 C12A C11A C13A 108.6(15) . . ?
 C13A C11A C5A 104.1(19) . . ?
 C13A C11A C14A 107.7(15) . . ?
 C14C C11A C12C 107.6(6) . . ?
 C13C C11A C5A 114.2(6) . . ?
 C13C C11A C14C 109.6(7) . . ?
 C13C C11A C12C 108.8(7) . . ?
 C11A C14A H14A 109.5 . . ?
 C11A C14A H14B 109.5 . . ?
 C11A C14A H14C 109.5 . . ?
 H14A C14A H14B 109.5 . . ?
 H14A C14A H14C 109.5 . . ?
 H14B C14A H14C 109.5 . . ?
 C11A C13A H13A 109.5 . . ?
 C11A C13A H13B 109.5 . . ?
 C11A C13A H13C 109.5 . . ?
 H13A C13A H13B 109.5 . . ?
 H13A C13A H13C 109.5 . . ?
 H13B C13A H13C 109.5 . . ?
 C11A C14C H14D 109.5 . . ?
 C11A C14C H14E 109.5 . . ?
 C11A C14C H14F 109.5 . . ?
 H14D C14C H14E 109.5 . . ?
 H14D C14C H14F 109.5 . . ?
 H14E C14C H14F 109.5 . . ?
 C11A C12C H12D 109.5 . . ?
 C11A C12C H12E 109.5 . . ?
 C11A C12C H12F 109.5 . . ?
 H12D C12C H12E 109.5 . . ?
 H12D C12C H12F 109.5 . . ?
 H12E C12C H12F 109.5 . . ?
 C11A C13C H13D 109.5 . . ?
 C11A C13C H13E 109.5 . . ?
 C11A C13C H13F 109.5 . . ?
 H13D C13C H13E 109.5 . . ?
 H13D C13C H13F 109.5 . . ?
 H13E C13C H13F 109.5 . . ?
 H35A C35A H35B 109.5 . . ?
 H35A C35A H35C 109.5 . . ?
 H35B C35A H35C 109.5 . . ?
 C34A C35A H35A 109.5 . . ?
 C34A C35A H35B 109.5 . . ?
 C34A C35A H35C 109.5 . . ?
 C2 C1 H1 120.8 . . ?
 C2 C1 N3A 118.4(9) . . ?
 N3A C1 H1 120.8 . . ?
 C1 C2 H2 120.5 . . ?
 C3 C2 C1 118.9(10) . . ?
 C3 C2 H2 120.5 . . ?
 C2 C3 H3 118.8 . . ?
 C4 C3 C2 122.4(11) . . ?
 C4 C3 H3 118.8 . . ?
 C3 C4 H4 119.9 . . ?
 C3 C4 C30A 120.3(10) . . ?
 C30A C4 H4 119.9 . . ?
 C1 N3A Co1A 122.2(6) . . ?
 C34A N3A Co1A 135.9(8) . . ?
 C30A N3A Co1A 114.1(5) . . ?
 C30A N3A C1 123.2(8) . . ?
 C30A N3A C34A 108.4(9) . . ?
 C33B C34B H34B 120.5 . . ?
 N3B C34B H34B 120.5 . . ?
 N3B C34B C33B 119.0(9) . . ?
 C34B C33B H33B 121.0 . . ?
 C32B C33B C34B 118.0(10) . . ?
 C32B C33B H33B 121.0 . . ?
 C33B C32B H32B 119.6 . . ?
 C33B C32B C31B 120.7(10) . . ?
 C31B C32B H32B 119.6 . . ?
 C32B C31B H31B 118.9 . . ?
 C32B C31B C30B 122.1(10) . . ?
 C30B C31B H31B 118.9 . . ?
 C31B C30B C29B 131.1(7) . . ?
 N3B C30B C29B 115.1(5) . . ?
 N3B C30B C31B 113.7(7) . . ?
 N3B C30B C31C 132.3(9) . . ?
 C31C C30B C29B 112.5(8) . . ?
 C34B N3B Co1B 122.0(6) . . ?
 C34B N3B C30B 126.2(7) . . ?
 C30B N3B Co1B 111.5(4) . . ?
 C34C N3B Co1B 137.6(7) . . ?
 C34C N3B C30B 110.0(7) . . ?
 C27B N2B Co1B 130.5(5) . . ?
 C23B N2B Co1B 111.1(4) . . ?
 C23B N2B C27B 117.6(6) . . ?
 N2B C23B C22B 117.3(6) . . ?
 N2B C23B C24B 122.9(8) . . ?
 C24B C23B C22B 119.8(7) . . ?
 C23B C24B H24B 120.0 . . ?
 C25B C24B C23B 119.9(10) . . ?
 C25B C24B H24B 120.0 . . ?
 C24B C25B H25B 120.8 . . ?
 C24B C25B C26B 118.5(10) . . ?
 C26B C25B H25B 120.8 . . ?
 C27B C26B H26B 120.0 . . ?
 C25B C26B C27B 120.0(10) . . ?
 C25B C26B H26B 120.0 . . ?
 H35D C35B H35E 109.5 . . ?
 H35D C35B H35F 109.5 . . ?
 H35E C35B H35F 109.5 . . ?
 C34C C35B H35D 109.5 . . ?
 C34C C35B H35E 109.5 . . ?
 C34C C35B H35F 109.5 . . ?
 N3A C34A C35A 115.1(15) . . ?
 C33A C34A C35A 121.5(17) . . ?
 C33A C34A N3A 123.3(14) . . ?
 C34A C33A H33A 118.9 . . ?
 C32A C33A C34A 122.3(16) . . ?
 C32A C33A H33A 118.9 . . ?
 C33A C32A H32A 121.5 . . ?
 C31A C32A C33A 117.0(15) . . ?
 C31A C32A H32A 121.5 . . ?
 C32A C31A H31A 121.4 . . ?
 C32A C31A C30A 117.1(14) . . ?
 C30A C31A H31A 121.4 . . ?
 C4 C30A C29A 129.2(7) . . ?
 N3A C30A C29A 114.1(7) . . ?
 N3A C30A C4 116.7(8) . . ?
 N3A C30A C31A 131.6(10) . . ?
 C31A C30A C29A 114.3(9) . . ?
 C30B C31C H31C 123.1 . . ?
 C30B C31C C32C 113.8(11) . . ?
 C32C C31C H31C 123.1 . . ?
 C31C C32C H32C 121.2 . . ?
 C33C C32C C31C 117.5(12) . . ?
 C33C C32C H32C 121.2 . . ?
 C32C C33C H33C 118.7 . . ?
 C32C C33C C34C 122.6(13) . . ?
 C34C C33C H33C 118.7 . . ?
 N3B C34C C35B 117.1(13) . . ?
 N3B C34C C33C 123.7(12) . . ?
 C33C C34C C35B 119.2(15) . . ?
 C11B C5 H5A 109.5 . . ?
 C11B C5 H5B 109.5 . . ?
 C11B C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C11B C6 H6C 109.5 . . ?
 C11B C6 H6D 109.5 . . ?
 C11B C6 H6E 109.5 . . ?
 H6C C6 H6D 109.5 . . ?
 H6C C6 H6E 109.5 . . ?
 H6D C6 H6E 109.5 . . ?
 C11B C7 H7A 109.5 . . ?
 C11B C7 H7B 109.5 . . ?
 C11B C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Co1A O2A C2A C1A 4.7(7) . . . . ?
 Co1A O2A C2A C3A -175.2(5) . . . . ?
 Co1A O1A C1A C6A 171.9(5) . . . . ?
 Co1A O1A C1A C2A -5.9(7) . . . . ?
 Co1A N1A C20A C19A 168.9(5) . . . . ?
 Co1A N1A C20A C21A -14.1(10) . . . . ?
 Co1A N1A C16A C15A 8.2(7) . . . . ?
 Co1A N1A C16A C17A -171.4(6) . . . . ?
 Co1A N4A C15A C16A 49.7(6) . . . . ?
 Co1A N4A C22A C23A 17.1(7) . . . . ?
 Co1A N4A C29A C30A -39.9(6) . . . . ?
 Co1A N2A C23A C24A -171.7(6) . . . . ?
 Co1A N2A C23A C22A 12.4(7) . . . . ?
 Co1A N3A C34A C35A 13.3(12) . . . . ?
 Co1A N3A C34A C33A -168.3(10) . . . . ?
 Co1A N3A C30A C29A -9.6(7) . . . . ?
 Co1A N3A C30A C4 169.7(7) . . . . ?
 Co1A N3A C30A C31A 169.4(16) . . . . ?
 Co1B O2B C2B C1B 3.1(7) . . . . ?
 Co1B O2B C2B C3B -177.4(5) . . . . ?
 Co1B O1B C1B C6B 172.5(5) . . . . ?
 Co1B O1B C1B C2B -6.9(7) . . . . ?
 Co1B N1B C16B C15B 0.7(8) . . . . ?
 Co1B N1B C16B C17B -176.9(7) . . . . ?
 Co1B N1B C20B C21B 2.2(11) . . . . ?
 Co1B N1B C20B C19B 176.8(6) . . . . ?
 Co1B N4B C15B C16B 46.1(6) . . . . ?
 Co1B N4B C29B C30B -39.5(6) . . . . ?
 Co1B N4B C22B C23B 16.3(7) . . . . ?
 Co1B N3B C34C C35B 11(2) . . . . ?
 Co1B N3B C34C C33C -168.0(10) . . . . ?
 Co1B N2B C23B C22B 12.5(7) . . . . ?
 Co1B N2B C23B C24B -168.9(7) . . . . ?
 O2B Co1B O1B C1B 6.8(4) . . . . ?
 O2B C2B C3B C4B 178.0(6) . . . . ?
 O2B C2B C3B C7B -2.3(10) . . . . ?
 O2A Co1A O1A C1A 6.7(4) . . . . ?
 O2A C2A C3A C7A -2.9(10) . . . . ?
 O2A C2A C3A C4A 177.4(6) . . . . ?
 O1B Co1B O2B C2B -5.5(4) . . . . ?
 O1B C1B C2B O2B 2.6(8) . . . . ?
 O1B C1B C2B C3B -177.0(6) . . . . ?
 O1A C1A C6A C5A -179.8(6) . . . . ?
 O1A C1A C2A O2A 0.8(8) . . . . ?
 O1A C1A C2A C3A -179.3(6) . . . . ?
 N1A Co1A O1A C1A 97.3(4) . . . . ?
 N1A C20A C19A C18A -2.9(11) . . . . ?
 N1A C16A C15A N4A -39.0(8) . . . . ?
 N1A C16A C17A C18A 2.1(12) . . . . ?
 N1B Co1B O2B C2B -106.7(4) . . . . ?
 N1B Co1B O1B C1B 96.8(4) . . . . ?
 N1B C16B C17B C18B 1.2(14) . . . . ?
 N1B C20B C19B C18B -2.5(14) . . . . ?
 N4A C29A C30A C4 -145.7(9) . . . . ?
 N4A C29A C30A N3A 33.6(8) . . . . ?
 N4A C29A C30A C31A -145.6(13) . . . . ?
 C1A C6A C5A C4A 1.1(11) . . . . ?
 C1A C6A C5A C11A 179.8(6) . . . . ?
 C1A C2A C3A C7A 177.2(6) . . . . ?
 C1A C2A C3A C4A -2.5(10) . . . . ?
 N4B Co1B O2B C2B 171.9(4) . . . . ?
 N4B C15B C16B N1B -31.1(8) . . . . ?
 N4B C15B C16B C17B 146.5(8) . . . . ?
 N4B C29B C30B C31B -143.9(9) . . . . ?
 N4B C29B C30B N3B 33.3(7) . . . . ?
 N4B C29B C30B C31C -148.7(9) . . . . ?
 N4B C22B C23B N2B -19.7(9) . . . . ?
 N4B C22B C23B C24B 161.6(7) . . . . ?
 C6B C1B C2B O2B -176.9(5) . . . . ?
 C6B C1B C2B C3B 3.6(9) . . . . ?
 C6B C5B C4B C3B 1.0(11) . . . . ?
 C6B C5B C11B C12B 9.4(10) . . . . ?
 C6B C5B C11B C14B 129.0(8) . . . . ?
 C6B C5B C11B C13B -114.4(8) . . . . ?
 C6B C5B C11B C5 -47.4(11) . . . . ?
 C6B C5B C11B C6 -169.7(10) . . . . ?
 C6B C5B C11B C7 68.7(11) . . . . ?
 C6A C1A C2A O2A -177.1(6) . . . . ?
 C6A C1A C2A C3A 2.8(10) . . . . ?
 C6A C5A C4A C3A -0.9(11) . . . . ?
 C6A C5A C11A C12A 41(2) . . . . ?
 C6A C5A C11A C14A 166(2) . . . . ?
 C6A C5A C11A C13A -80(2) . . . . ?
 C6A C5A C11A C14C 66.3(9) . . . . ?
 C6A C5A C11A C12C -50.0(9) . . . . ?
 C6A C5A C11A C13C -172.3(8) . . . . ?
 C1B C6B C5B C4B 0.0(10) . . . . ?
 C1B C6B C5B C11B -179.2(6) . . . . ?
 C1B C2B C3B C4B -2.6(10) . . . . ?
 C1B C2B C3B C7B 177.2(6) . . . . ?
 C2B C3B C4B C5B 0.3(11) . . . . ?
 C2B C3B C7B C9B -60.1(8) . . . . ?
 C2B C3B C7B C8B 60.6(9) . . . . ?
 C2B C3B C7B C10B -178.8(7) . . . . ?
 C5B C6B C1B O1B 178.4(6) . . . . ?
 C5B C6B C1B C2B -2.3(9) . . . . ?
 C2A C1A C6A C5A -2.1(10) . . . . ?
 C2A C3A C7A C8A 60.4(8) . . . . ?
 C2A C3A C7A C9A -60.0(9) . . . . ?
 C2A C3A C7A C10A -177.1(6) . . . . ?
 C2A C3A C4A C5A 1.6(11) . . . . ?
 C4B C3B C7B C9B 119.7(7) . . . . ?
 C4B C3B C7B C8B -119.7(7) . . . . ?
 C4B C3B C7B C10B 1.0(10) . . . . ?
 C4B C5B C11B C12B -169.8(8) . . . . ?
 C4B C5B C11B C14B -50.2(9) . . . . ?
 C4B C5B C11B C13B 66.3(10) . . . . ?
 C4B C5B C11B C5 133.4(10) . . . . ?
 C4B C5B C11B C6 11.1(12) . . . . ?
 C4B C5B C11B C7 -110.6(10) . . . . ?
 C7A C3A C4A C5A -178.1(7) . . . . ?
 C4A C5A C11A C12A -140(2) . . . . ?
 C4A C5A C11A C14A -16(2) . . . . ?
 C4A C5A C11A C13A 98(2) . . . . ?
 C4A C5A C11A C14C -115.1(8) . . . . ?
 C4A C5A C11A C12C 128.6(8) . . . . ?
 C4A C5A C11A C13C 6.3(10) . . . . ?
 C4A C3A C7A C8A -119.9(7) . . . . ?
 C4A C3A C7A C9A 119.8(7) . . . . ?
 C4A C3A C7A C10A 2.7(10) . . . . ?
 C27A N2A C23A C24A 0.1(10) . . . . ?
 C27A N2A C23A C22A -175.8(6) . . . . ?
 N2A Co1A O1A C1A -170.3(4) . . . . ?
 N2A C27A C26A C25A -0.8(15) . . . . ?
 N2A C23A C24A C25A 2.1(14) . . . . ?
 N2A C23A C22A N4A -20.2(9) . . . . ?
 C23A C24A C25A C26A -3.6(17) . . . . ?
 C24A C23A C22A N4A 163.8(7) . . . . ?
 C24A C25A C26A C27A 3.0(18) . . . . ?
 C26A C27A N2A Co1A 169.2(7) . . . . ?
 C26A C27A N2A C23A -0.7(11) . . . . ?
 C20A N1A C16A C15A 176.0(6) . . . . ?
 C20A N1A C16A C17A -3.7(10) . . . . ?
 C20A C19A C18A C17A 1.2(12) . . . . ?
 C16A N1A C20A C19A 4.0(10) . . . . ?
 C16A N1A C20A C21A -179.0(6) . . . . ?
 C16A C17A C18A C19A -0.8(12) . . . . ?
 C15A N4A C22A C23A 132.6(6) . . . . ?
 C15A N4A C29A C30A -154.6(6) . . . . ?
 C15A C16A C17A C18A -177.5(7) . . . . ?
 C11B C5B C4B C3B -179.8(6) . . . . ?
 C7B C3B C4B C5B -179.5(7) . . . . ?
 C27B N2B C23B C22B -177.0(6) . . . . ?
 C27B N2B C23B C24B 1.6(11) . . . . ?
 C22A N4A C15A C16A -68.5(6) . . . . ?
 C22A N4A C29A C30A 79.4(7) . . . . ?
 C22A C23A C24A C25A 177.9(9) . . . . ?
 C15B N4B C29B C30B -154.4(5) . . . . ?
 C15B N4B C22B C23B 132.9(6) . . . . ?
 C15B C16B C17B C18B -176.2(9) . . . . ?
 C16B N1B C20B C21B -174.3(7) . . . . ?
 C16B N1B C20B C19B 0.3(11) . . . . ?
 C20B N1B C16B C15B 177.9(6) . . . . ?
 C20B N1B C16B C17B 0.3(11) . . . . ?
 C29B N4B C15B C16B 161.7(5) . . . . ?
 C29B N4B C22B C23B -102.3(6) . . . . ?
 C29B C30B N3B Co1B -9.9(6) . . . . ?
 C29B C30B N3B C34B 176.2(9) . . . . ?
 C29B C30B N3B C34C 178.7(10) . . . . ?
 C29B C30B C31C C32C 179.7(11) . . . . ?
 C17A C16A C15A N4A 140.6(7) . . . . ?
 C28A C27A N2A Co1A -7.9(12) . . . . ?
 C28A C27A N2A C23A -177.9(8) . . . . ?
 C28A C27A C26A C25A 176.6(11) . . . . ?
 C22B N4B C15B C16B -73.1(6) . . . . ?
 C22B N4B C29B C30B 81.0(6) . . . . ?
 C22B C23B C24B C25B 177.9(10) . . . . ?
 C29A N4A C15A C16A 164.5(5) . . . . ?
 C29A N4A C22A C23A -99.7(7) . . . . ?
 C28B C27B N2B Co1B -9.8(13) . . . . ?
 C28B C27B N2B C23B -178.1(9) . . . . ?
 C28B C27B C26B C25B 174.9(12) . . . . ?
 C21A C20A C19A C18A -179.8(7) . . . . ?
 C21B C20B C19B C18B 172.1(9) . . . . ?
 C17B C18B C19B C20B 4.1(16) . . . . ?
 C19B C18B C17B C16B -3.4(16) . . . . ?
 C11A C5A C4A C3A -179.6(7) . . . . ?
 C35A C34A C33A C32A -175.9(15) . . . . ?
 C1 C2 C3 C4 -0.7(17) . . . . ?
 C1 N3A C30A C29A 178.0(7) . . . . ?
 C1 N3A C30A C4 -2.7(12) . . . . ?
 C2 C1 N3A Co1A -168.1(7) . . . . ?
 C2 C1 N3A C30A 3.7(14) . . . . ?
 C2 C3 C4 C30A 1.7(19) . . . . ?
 C3 C4 C30A C29A 179.2(9) . . . . ?
 C3 C4 C30A N3A 0.0(15) . . . . ?
 N3A Co1A O1A C1A -85.0(5) . . . . ?
 N3A C1 C2 C3 -1.9(15) . . . . ?
 N3A C34A C33A C32A 6(2) . . . . ?
 C34B C33B C32B C31B -0.3(17) . . . . ?
 C33B C34B N3B Co1B -169.3(8) . . . . ?
 C33B C34B N3B C30B 3.9(16) . . . . ?
 C33B C32B C31B C30B -2.2(18) . . . . ?
 C32B C31B C30B C29B -177.7(9) . . . . ?
 C32B C31B C30B N3B 5.0(14) . . . . ?
 C31B C30B N3B Co1B 167.8(7) . . . . ?
 C31B C30B N3B C34B -6.0(11) . . . . ?
 C30B N3B C34C C35B 178.8(11) . . . . ?
 C30B N3B C34C C33C 0(2) . . . . ?
 C30B C31C C32C C33C 3(2) . . . . ?
 N3B Co1B O2B C2B 88.2(4) . . . . ?
 N3B Co1B O1B C1B -85.2(4) . . . . ?
 N3B C34B C33B C32B -0.4(17) . . . . ?
 N3B C30B C31C C32C -2.8(19) . . . . ?
 N2B Co1B O1B C1B -171.0(4) . . . . ?
 N2B C27B C26B C25B -4.2(15) . . . . ?
 N2B C23B C24B C25B -0.8(15) . . . . ?
 C23B C24B C25B C26B -2.6(19) . . . . ?
 C24B C25B C26B C27B 5.0(19) . . . . ?
 C26B C27B N2B Co1B 169.2(7) . . . . ?
 C26B C27B N2B C23B 0.8(11) . . . . ?
 C34A N3A C30A C29A -177.9(7) . . . . ?
 C34A N3A C30A C31A 1.2(17) . . . . ?
 C34A C33A C32A C31A -5(3) . . . . ?
 C33A C32A C31A C30A 2(3) . . . . ?
 C32A C31A C30A C29A 178.7(16) . . . . ?
 C32A C31A C30A N3A 0(3) . . . . ?
 C30A N3A C34A C35A 177.9(8) . . . . ?
 C30A N3A C34A C33A -3.7(14) . . . . ?
 C31C C30B N3B Co1B 172.6(11) . . . . ?
 C31C C30B N3B C34C 1.3(14) . . . . ?
 C31C C32C C33C C34C -2(2) . . . . ?
 C32C C33C C34C N3B 1(3) . . . . ?
 C32C C33C C34C C35B -178.2(15) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 312 electrons were 
found in a volume of 1604Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C7H8] per Unit Cell 
which account for 400 electrons 
per unit cell.
;
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.549 0.122 0.202 391.0 77.6 '2 C7H8'
 2 -0.477 -0.122 0.798 391.0 79.4 '2 C7H8'
 3 0.143 0.378 0.702 391.0 78.0 '2 C7H8'
 4 -0.349 0.622 0.298 391.0 79.0 '2 C7H8'
 5 0.287 0.045 0.662 10.2 0.0 ?
 6 0.287 0.455 0.162 10.2 0.0 ?
 7 0.713 0.545 0.838 10.2 0.0 ?
 8 0.713 0.955 0.338 10.2 0.0 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_twin_special_details
;
Component 2 rotated by 179.9626° 
around [-0.00 -0.00 1.00] (reciprocal) or [0.13 -0.00 0.99] (direct)
;

data_Me2tpa_155K
_audit_creation_date               2024-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;

_publ_contact_author_name        'Stephen A. Moggach'                                
_publ_contact_author_address                                                    
;                                                                               
Prof Stephen Moggach
Professor of Structural Chemistry
Chemistry, M310
School of Molecular Sciences
The University of Western Australia
35 Stirling Hwy, Crawley, WA 6009
AUSTRALIA
;                                                                               
                                                                                
_publ_contact_author_phone       '+61 8 6488 7107'                              
_publ_contact_author_email       'stephen.moggach@uwa.edu.au'            
        
_chemical_name_common             'Co(Me2tpa)(dbdiox)'
_chemical_name_systematic          
'Cobalt(bis(2-pyridyl-3-methyl)(pyridyl)amine)(3,5-di-tert-butyl-1,2-dioxolene)'
_chemical_formula_moiety           'C34 H42 Co N4 O2, [P F6], [C7 H8]'
_chemical_formula_sum              'C41 H50 Co F6 N4 O2 P'
_chemical_formula_weight           834.75
_chemical_melting_point            ?

# CIF VALIDATION:

# start Validation Reply Form

_vrf_PLAT029_Me2tpa_155K
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.817 Why?
RESPONSE: The crystal is twinned.
;

_vrf_PLAT230_Me2tpa_155K
;
PROBLEM: Hirshfeld Test Diff for C29A --C30A . 9.2 s.u.
RESPONSE: These atoms are in partially occupied pyridyl and
methylpyridyl groups are in overlapping positions in the
crystal. 
;

_vrf_PLAT911_Me2tpa_155K
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 2611 Report
RESPONSE: See below for sections 4 and 5 of PLATON ckf.
Section 4
===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured Total Missing
-------------------------------------------------------------------------------
 50.44     0.500     0.825         8291     6842     1449
 58.00     0.550     0.815        11032     8990     2042
 67.68     0.600     0.817        14319    11705     2614
------------------------------------------------------------ ACTA Min. Res. ---
 75.54     0.628     0.802        16428    13173     3255

Note: The Reported Completeness refers to the Actual H,K,L Index Range


Section 5
===============================================================================
R-Value Statistics as a Function of Resolution (in Resolution Shell)
===============================================================================
Theta sin(Th)/L    #     R1    wR2      S     Rs av(I/SigW)   av(I)    av(SigW)
-------------------------------------------------------------------------------
 27.73  0.302   1618  0.091  0.310  1.386  0.030   4.17     6570.42     1251.87
 35.88  0.380   1521  0.098  0.298  1.234  0.044   3.81     1922.05      398.92
 42.14  0.435   1530  0.101  0.288  1.083  0.062   3.40     1037.09      232.45
 47.61  0.479   1388  0.104  0.284  0.975  0.089   3.03      624.93      157.00
 52.71  0.516   1411  0.103  0.286  0.848  0.123   2.52      364.92      105.74
 57.71  0.548   1446  0.107  0.293  0.819  0.145   2.32      280.40       88.78
 62.87  0.577   1485  0.124  0.334  0.830  0.194   2.04      199.50       73.33
 68.51  0.603   1502  0.140  0.377  0.827  0.247   1.72      142.22       61.03
 75.40  0.628   1268  0.151  0.442  0.825  0.321   1.39       98.89       51.79
 75.54  0.628      4  0.000  1.220  1.087 29.259  -0.07        1.09       36.98

R(sig) = sum(sig(I)) / sum(I) =  0.0509

-------------------------------------------------------------------------------
From FCF: R1 = 0.1020(   9564), wR2 = 0.3092(  13173), S =   1.043
From CIF: R1 = 0.1032(   9564), wR2 = 0.3116(  13173), S =   1.052, Npar =  813

No (SHELXL) Optimized Weights:  wR2 = 0.1928         , S =    3.88
;

# end Validation Reply Form


loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co' 'Co' -2.3653 3.6143
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     11.5492(2)
_cell_length_b                     31.4342(6)
_cell_length_c                     21.8595(4)
_cell_angle_alpha                  90
_cell_angle_beta                   94.453(2)
_cell_angle_gamma                  90
_cell_volume                       7911.9(3)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      32296
_cell_measurement_temperature      155.00(10)
_cell_measurement_theta_max        74.7320
_cell_measurement_theta_min        2.7910
_shelx_estimated_absorpt_T_max     0.672
_shelx_estimated_absorpt_T_min     0.479
_exptl_absorpt_coefficient_mu      4.313
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.92075
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear dark green'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.402
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3488
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1059
_diffrn_reflns_av_unetI/netI       0.0509
_diffrn_reflns_Laue_measured_fraction_full  0.817
_diffrn_reflns_Laue_measured_fraction_max  0.802
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         38
_diffrn_reflns_limit_k_min         -39
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -27
_diffrn_reflns_number              87149
_diffrn_reflns_point_group_measured_fraction_full  0.817
_diffrn_reflns_point_group_measured_fraction_max  0.802
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           75.544
_diffrn_reflns_theta_min           3.839
_diffrn_ambient_temperature        155.15
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.817
_diffrn_measured_fraction_theta_max  0.802
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -69.00  27.00   0.50    2.00    --  -46.23  77.00 157.00  192
  2  ω    -25.00  69.00   0.50    2.00    --   46.23 -77.00  30.00  188
  3  ω     24.00 118.00   0.50    2.00    --   46.23  77.00 157.00  188
  4  ω   -175.00 -80.00   0.50   22.00    -- -102.37 -77.00  30.00  190
  5  ω   -107.00 -30.00   0.50   22.00    -- -102.37  77.00 157.00  154
  6  ω     30.00 103.00   0.50   22.00    --  102.37 -77.00  30.00  146
  7  ω     80.00 175.00   0.50   22.00    --  102.37  77.00 157.00  190
  8  ω    -94.00 -54.00   0.50    2.00    --  -46.23 -77.00  30.00   80
  9  ω   -119.00 -53.00   0.50    2.00    --  -46.23 -37.00  60.00  132
 10  ω   -104.00 -74.00   0.50    2.00    --  -46.23-125.00 -90.00   60
 11  ω   -116.00 -75.00   0.50    2.00    --  -46.23-125.00-180.00   82
 12  ω    -25.00  18.00   0.50    2.00    --  -46.23  19.00 150.00   86
 13  ω    -42.00  26.00   0.50    2.00    --  -46.23  37.00  30.00  136
 14  ω    -28.00   5.00   0.50    2.00    --   46.23 -19.00  30.00   66
 15  ω    -28.00  24.00   0.50    2.00    --   46.23 -19.00  90.00  104
 16  ω    -73.00 -48.00   0.50   22.00    -- -102.37  61.00 -90.00   50
 17  ω    -72.00 -30.00   0.50   22.00    -- -102.37  61.00 120.00   84
 18  ω    -58.00 -30.00   0.50   22.00    -- -102.37  61.00-180.00   56
 19  ω   -177.00 -90.00   0.50   22.00    -- -102.37 -30.00 -30.00  174
 20  ω   -176.00 -94.00   0.50   22.00    -- -102.37 -30.00 -90.00  164
 21  ω    -73.00 -42.00   0.50   22.00    -- -102.37  61.00 -60.00   62
 22  ω    -73.00 -38.00   0.50   22.00    -- -102.37  61.00-150.00   70
 23  ω   -174.00 -91.00   0.50   22.00    -- -102.37 -30.00-120.00  166
 24  ω    -73.00 -31.00   0.50   22.00    -- -102.37  61.00   0.00   84
 25  ω   -100.00 -31.00   0.50   22.00    -- -102.37  77.00   0.00  138
 26  ω   -177.00 -90.00   0.50   22.00    -- -102.37 -15.00   0.00  174
 27  ω   -148.00 -89.00   0.50   22.00    -- -102.37 -15.00 -90.00  118
 28  ω     31.00  68.00   0.50   22.00    --  102.37 -61.00  90.00   74
 29  ω     39.00  65.00   0.50   22.00    --  102.37 -61.00-180.00   52
 30  ω     62.00  98.00   0.50   22.00    --  102.37-125.00-180.00   72
 31  ω     35.00  60.00   0.50   22.00    --  102.37-125.00-180.00   50
 32  ω     70.00  99.00   0.50   22.00    --  102.37 -94.00  90.00   58
 33  ω     44.00 105.00   0.50   22.00    --  102.37 -94.00  30.00  122
 34  ω     94.00 152.00   0.50   22.00    --  102.37  15.00 120.00  116
 35  ω     31.00  57.00   0.50   22.00    --  102.37 -61.00-120.00   52
 36  ω     90.00 174.00   0.50   22.00    --  102.37  45.00 120.00  168
 37  ω     98.00 123.00   0.50   22.00    --  102.37  45.00 -90.00   50
 38  ω     32.00  63.00   0.50   22.00    --  102.37 -61.00  30.00   62
 39  ω     35.00  60.00   0.50   22.00    --  102.37 -61.00-150.00   50
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Rigaku XtaLAB Synergy S'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  9564
_reflns_number_total               13173
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.890
_refine_diff_density_min           -0.651
_refine_diff_density_rms           0.094
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.052
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       813
_refine_ls_number_reflns           13173
_refine_ls_number_restraints       135
_refine_ls_R_factor_all            0.1254
_refine_ls_R_factor_gt             0.1032
_refine_ls_restrained_S_all        1.073
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1879P)²+12.4771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2912
_refine_ls_wR_factor_ref           0.3116
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28B-C27B \\sim C35B-C34B
 with sigma of 0.02
 C11A-C12A \\sim C11A-C12C
 with sigma of 0.02
 C13C-C14C \\sim C14C-C12C
 with sigma of 0.02
 C35B-C34B \\sim C28B-C27B
 with sigma of 0.001
 C13C-C12C \\sim C12C-C14C
 with sigma of 0.02
 C21B-C20B \\sim C28B-C27B \\sim C35B-C34B
 with sigma of 0.001
 C12A-C11A \\sim C14C-C11A \\sim C13C-C11A \\sim C14A-C11A \\sim C13A-C11A
\\sim C12C-C11A
 with sigma of 0.02
 C21A-C20A \\sim C28A-C27A \\sim C35A-C1
 with sigma of 0.001
 C35A-C1 \\sim C35A-C34A
 with sigma of 0.02
 C35A-C2 \\sim C35A-C33A
 with sigma of 0.04
 C1-N3A \\sim C34A-N3A
 with sigma of 0.02
 C35A-C34A \\sim C21A-C20A \\sim C28A-C27A
 with sigma of 0.02
 C3-C4 \\sim C32A-C31A
 with sigma of 0.02
 C34B-C35B \\sim C34C-C35B
 with sigma of 0.02
 C29A-C4 \\sim C29A-C31A
 with sigma of 0.04
 C33B-C35B \\sim C33C-C35B
 with sigma of 0.04
 C35B-C34C \\sim C21B-C20B
 with sigma of 0.02
 C1-C3 \\sim C34A-C32A
 with sigma of 0.04
 C2-C4 \\sim C33A-C31A
 with sigma of 0.04
 C2-N3A \\sim C33A-N3A
 with sigma of 0.04
 C4-N3A \\sim C31A-N3A
 with sigma of 0.04
 C31A-C32A \\sim C3-C4
 with sigma of 0.02
 C2-C3 \\sim C33A-C32A
 with sigma of 0.02
 C1-C2 \\sim C34A-C33A
 with sigma of 0.02
 N3A-C1 \\sim N3A-C34A
 with sigma of 0.02
 C17A-C16A \\sim C30A-C31A
 with sigma of 0.02
 C31A-C32A \\sim C18A-C17A
 with sigma of 0.02
 N3A-C30A \\sim N1A-C16A
 with sigma of 0.02
 C32A-C33A \\sim C19A-C18A
 with sigma of 0.02
 C18A-C16A \\sim C30A-C32A
 with sigma of 0.02
 C34B-C33B \\sim C34C-C33C
 with sigma of 0.02
 C34B-N3B \\sim C34C-N3B
 with sigma of 0.02
 C33B-C32B \\sim C33C-C32C
 with sigma of 0.02
 C32B-C31B \\sim C32C-C31C
 with sigma of 0.02
 C31B-C30B \\sim C31C-C30B
 with sigma of 0.02
 C34B-C32B \\sim C34C-C32C
 with sigma of 0.04
 C33B-C31B \\sim C33C-C31C
 with sigma of 0.04
 C33B-N3B \\sim C33C-N3B
 with sigma of 0.04
 C32B-C30B \\sim C32C-C30B
 with sigma of 0.04
 C32C-C31C \\sim C18B-C17B
 with sigma of 0.02
 C31C-C30B \\sim C17B-C16B
 with sigma of 0.02
 N3B-C30B \\sim N1B-C16B
 with sigma of 0.02
 C33C-C32C \\sim C19B-C18B
 with sigma of 0.02
 C34C-C33C \\sim C20B-C19B
 with sigma of 0.02
 N1B-C20B \\sim N3B-C34C
 with sigma of 0.02
 C16B-C18B \\sim C32C-C30B
 with sigma of 0.02
 C31C-C30B \\sim C31B-C30B
 with sigma of 0.02
 C32C-C31C \\sim C32B-C31B
 with sigma of 0.02
 C33C-C32C \\sim C33B-C32B
 with sigma of 0.02
 C34C-C33C \\sim C34B-C33B
 with sigma of 0.02
 N3B-C34C \\sim N3B-C34B
 with sigma of 0.02
 C32A-C30A \\sim C16A-C18A
 with sigma of 0.02
 C11A-C13A \\sim C11A-C13C
 with sigma of 0.02
 C11A-C14A \\sim C11A-C14C
 with sigma of 0.02
 C12A-C13A \\sim C13A-C14A
 with sigma of 0.02
 C13A-C14A \\sim C14A-C12A
 with sigma of 0.02
 C14A-C12A \\sim C12A-C13A
 with sigma of 0.02
3. Restrained planarity
 C35A, C34A, C33A, C32A, C31A, C30A, N3A
 with sigma of 0.1
 C30B, N3B, C35B, C31C, C32C, C33C, C34C
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C14A) = Uanis(C13C) = Uanis(C13A) = Uanis(C12C) = Uanis(C12A) =
Uanis(C14C)
Uanis(C21B) = Uanis(C28B) = Uanis(C35B)
Uanis(C35A) = Uanis(C28A) = Uanis(C21A)
Uanis(C35A) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(N3A) =
Uanis(C34A) = Uanis(C33A) = Uanis(C32A) = Uanis(C31A) = Uanis(C30A)
Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C34A) = Uanis(C33A) = Uanis(C32A) =
Uanis(C31A) = Uanis(C1)
Uanis(C34B) = Uanis(C33B) = Uanis(C32B) = Uanis(C31B) = Uanis(C30B) =
Uanis(C31C) = Uanis(C32C) = Uanis(C33C) = Uanis(C34C)
5. Rigid body (RIGU) restrains
 F4B, P1B, F2B, F1B, F3B, F6B, F5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C28B)=Sof(H28d)=Sof(H28e)=Sof(H28f)=Sof(C34B)=Sof(H34B)=Sof(C33B)=
 Sof(H33B)=Sof(C32B)=Sof(H32B)=Sof(C31B)=Sof(H31B)=1-FVAR(1)
 Sof(H27B)=Sof(C35B)=Sof(H35d)=Sof(H35e)=Sof(H35f)=Sof(C31C)=Sof(H31C)=
 Sof(C32C)=Sof(H32C)=Sof(C33C)=Sof(H33C)=Sof(C34C)=FVAR(1)
 Sof(H27A)=Sof(C35A)=Sof(H35a)=Sof(H35b)=Sof(H35c)=Sof(C34A)=Sof(C33A)=
 Sof(H33A)=Sof(C32A)=Sof(H32A)=Sof(C31A)=Sof(H31A)=1-FVAR(2)
 Sof(C28A)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=FVAR(2)
 Sof(C12C)=Sof(H12d)=Sof(H12e)=Sof(H12f)=Sof(C13C)=Sof(H13d)=Sof(H13e)=
 Sof(H13f)=Sof(C14C)=Sof(H14d)=Sof(H14e)=Sof(H14f)=1-FVAR(3)
 Sof(C13A)=Sof(H13a)=Sof(H13b)=Sof(H13c)=Sof(C12A)=Sof(H12a)=Sof(H12b)=
 Sof(H12c)=Sof(C14A)=Sof(H14a)=Sof(H14b)=Sof(H14c)=FVAR(3)
7.a Free rotating group:
 P1B(F4B,F1B,F2B,F3B,F5B,F6B), P1C(F5C,F1C,F4C,F6C,F3C,F2C)
7.b Secondary CH2 refined with riding coordinates:
 C15A(H15a,H15b), C22A(H22a,H22b), C15B(H15c,H15d), C29B(H29c,H29d), C22B(H22c,
 H22d), C29A(H29a,H29b)
7.c Me refined with riding coordinates:
 C12C(H12d,H12e,H12f)
7.d Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6A(H6A), C4B(H4B), C4A(H4A), C27A(H27A), C24A(H24A), C25A(H25A),
 C26A(H26A), C27B(H27B), C17A(H17A), C19A(H19A), C18A(H18A), C18B(H18B),
 C17B(H17B), C19B(H19B), C1(H1), C2(H2), C3(H3), C4(H4), C34B(H34B), C33B(H33B),
  C32B(H32B), C31B(H31B), C24B(H24B), C25B(H25B), C26B(H26B), C33A(H33A),
 C32A(H32A), C31A(H31A), C31C(H31C), C32C(H32C), C33C(H33C)
7.e Idealised Me refined as rotating group:
 C28A(H28a,H28b,H28c), C8A(H8Aa,H8Ab,H8Ac), C9A(H9Aa,H9Ab,H9Ac), C9B(H9Ba,H9Bb,
 H9Bc), C28B(H28d,H28e,H28f), C21A(H21a,H21b,H21c), C8B(H8Ba,H8Bb,H8Bc),
 C10A(H10a,H10b,H10c), C21B(H21d,H21e,H21f), C10B(H10d,H10e,H10f), C12B(H12g,
 H12h,H12i), C14B(H14g,H14h,H14i), C13B(H13g,H13h,H13i), C35A(H35a,H35b,H35c),
 C35B(H35d,H35e,H35f), C13A(H13a,H13b,H13c), C12A(H12a,H12b,H12c), C14A(H14a,
 H14b,H14c), C13C(H13d,H13e,H13f), C14C(H14d,H14e,H14f)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Co1A Co 0.06571(7) 0.63952(3) 0.54769(4) 0.0384(2) Uani 1 1 d . . . . .
 Co1B Co 0.48686(7) 0.62780(3) 0.05489(4) 0.0374(2) Uani 1 1 d . . . . .
 O2B O 0.3383(4) 0.60627(14) 0.07266(17) 0.0474(9) Uani 1 1 d . . . . .
 O2A O 0.2239(4) 0.61760(14) 0.52483(17) 0.0464(9) Uani 1 1 d . . . . .
 O1B O 0.4279(4) 0.62706(14) -0.02770(19) 0.0472(9) Uani 1 1 d . . . . .
 O1A O 0.1480(4) 0.63669(14) 0.63101(19) 0.0494(10) Uani 1 1 d . . . . .
 N1A N -0.0183(4) 0.57931(17) 0.5294(2) 0.0492(12) Uani 1 1 d D . . . .
 N1B N 0.5555(5) 0.56831(17) 0.0644(2) 0.0501(12) Uani 1 1 d D . . . .
 N4A N 0.0091(4) 0.64529(19) 0.4546(2) 0.0467(12) Uani 1 1 d . . . . .
 C1A C 0.2567(5) 0.62677(19) 0.6308(3) 0.0422(12) Uani 1 1 d . . . . .
 N4B N 0.5313(4) 0.62944(17) 0.1444(2) 0.0464(11) Uani 1 1 d . . . . .
 C6B C 0.2462(5) 0.61715(18) -0.0890(2) 0.0425(12) Uani 1 1 d . . . . .
 H6B H 0.279014 0.626022 -0.125396 0.051 Uiso 1 1 calc R U . . .
 C6A C 0.3333(6) 0.6263(2) 0.6838(3) 0.0469(13) Uani 1 1 d . . . . .
 H6A H 0.305255 0.633907 0.722017 0.056 Uiso 1 1 calc R U . . .
 C1B C 0.3155(5) 0.61652(18) -0.0328(2) 0.0402(11) Uani 1 1 d . . . . .
 C2B C 0.2656(5) 0.60404(18) 0.0216(2) 0.0422(12) Uani 1 1 d . . . . .
 C5A C 0.4474(5) 0.6150(2) 0.6820(3) 0.0473(13) Uani 1 1 d . . . . .
 C3B C 0.1499(6) 0.5908(2) 0.0201(3) 0.0481(13) Uani 1 1 d . . . . .
 C5B C 0.1304(6) 0.60491(19) -0.0914(2) 0.0464(13) Uani 1 1 d . . . . .
 C2A C 0.3005(5) 0.61620(18) 0.5720(2) 0.0376(11) Uani 1 1 d . . . . .
 C3A C 0.4191(5) 0.60460(19) 0.5691(2) 0.0433(12) Uani 1 1 d . . . . .
 C4B C 0.0856(6) 0.5920(2) -0.0369(2) 0.0454(13) Uani 1 1 d . . . . .
 H4B H 0.006477 0.583468 -0.038603 0.055 Uiso 1 1 calc R U . . .
 C7A C 0.4671(6) 0.5930(2) 0.5085(3) 0.0490(14) Uani 1 1 d . . . . .
 C4A C 0.4870(5) 0.6048(2) 0.6236(3) 0.0464(13) Uani 1 1 d . . . . .
 H4A H 0.566595 0.597469 0.622241 0.056 Uiso 1 1 calc R U . . .
 C27A C -0.1404(5) 0.6810(2) 0.6129(3) 0.0527(15) Uani 1 1 d D . . . .
 H27A H -0.100264 0.674208 0.651189 0.063 Uiso 0.335(10) 1 calc R U P A 2
 N2A N -0.0981(4) 0.66710(16) 0.5605(2) 0.0419(10) Uani 1 1 d . . . . .
 C23A C -0.1583(5) 0.6770(2) 0.5069(3) 0.0440(12) Uani 1 1 d . . . . .
 C24A C -0.2567(6) 0.7007(3) 0.5037(4) 0.070(2) Uani 1 1 d . . . . .
 H24A H -0.296105 0.707110 0.464975 0.085 Uiso 1 1 calc R U . . .
 C25A C -0.2986(7) 0.7154(4) 0.5565(4) 0.084(3) Uani 1 1 d . . . . .
 H25A H -0.366607 0.732550 0.554877 0.101 Uiso 1 1 calc R U . . .
 C26A C -0.2416(7) 0.7052(3) 0.6117(4) 0.077(2) Uani 1 1 d . . . . .
 H26A H -0.270760 0.714551 0.648898 0.093 Uiso 1 1 calc R U . . .
 C20A C -0.0702(6) 0.5530(2) 0.5670(3) 0.0593(17) Uani 1 1 d D . . . .
 C16A C -0.0334(6) 0.5717(2) 0.4688(3) 0.0578(17) Uani 1 1 d D . . . .
 C15A C 0.0216(6) 0.6030(2) 0.4289(3) 0.0569(17) Uani 1 1 d . . . . .
 H15A H 0.104855 0.596099 0.426874 0.068 Uiso 1 1 calc R U . . .
 H15B H -0.016609 0.601818 0.386765 0.068 Uiso 1 1 calc R U . . .
 C11B C 0.0496(6) 0.6051(2) -0.1511(3) 0.0545(16) Uani 1 1 d . . . . .
 C7B C 0.0960(6) 0.5755(2) 0.0783(3) 0.0517(15) Uani 1 1 d . . . . .
 C27B C 0.6949(6) 0.6675(2) -0.0048(3) 0.0628(18) Uani 1 1 d D . . . .
 H27B H 0.656846 0.663952 -0.044577 0.075 Uiso 0.406(9) 1 calc R U P B 2
 C22A C -0.1142(5) 0.6589(2) 0.4484(3) 0.0533(15) Uani 1 1 d . . . . .
 H22A H -0.162954 0.634181 0.435166 0.064 Uiso 1 1 calc R U . . .
 H22B H -0.123936 0.680721 0.415764 0.064 Uiso 1 1 calc R U . . .
 C15B C 0.5063(7) 0.5858(2) 0.1673(3) 0.0612(18) Uani 1 1 d . . . . .
 H15C H 0.421565 0.581298 0.167745 0.073 Uiso 1 1 calc R U . . .
 H15D H 0.542700 0.581764 0.209442 0.073 Uiso 1 1 calc R U . . .
 C16B C 0.5575(7) 0.5556(2) 0.1234(3) 0.0603(18) Uani 1 1 d D . . . .
 C20B C 0.6030(6) 0.5427(2) 0.0235(3) 0.0634(18) Uani 1 1 d D . . . .
 C29B C 0.4557(6) 0.6611(3) 0.1716(3) 0.0591(17) Uani 1 1 d . . . . .
 H29C H 0.491675 0.670574 0.211894 0.071 Uiso 1 1 calc R U . . .
 H29D H 0.379418 0.648161 0.178034 0.071 Uiso 1 1 calc R U . . .
 C17A C -0.0991(7) 0.5388(3) 0.4438(4) 0.074(2) Uani 1 1 d D . . . .
 H17A H -0.109067 0.534933 0.400608 0.088 Uiso 1 1 calc R U . . .
 C28A C -0.0803(8) 0.6727(4) 0.6731(4) 0.0574(7) Uani 0.665(10) 1 d D . P A 1
 H28A H -0.123312 0.651138 0.694561 0.086 Uiso 0.665(10) 1 calc R U P A 1
 H28B H -0.075768 0.698975 0.697161 0.086 Uiso 0.665(10) 1 calc R U P A 1
 H28C H -0.001763 0.662228 0.667827 0.086 Uiso 0.665(10) 1 calc R U P A 1
 C19A C -0.1392(6) 0.5178(2) 0.5446(3) 0.0590(16) Uani 1 1 d D . . . .
 H19A H -0.176199 0.499407 0.571525 0.071 Uiso 1 1 calc R U . . .
 C22B C 0.6548(5) 0.6399(2) 0.1555(3) 0.0493(14) Uani 1 1 d . . . . .
 H22C H 0.698409 0.613690 0.167455 0.059 Uiso 1 1 calc R U . . .
 H22D H 0.664835 0.660127 0.190211 0.059 Uiso 1 1 calc R U . . .
 C8A C 0.4530(6) 0.6298(2) 0.4628(3) 0.0555(16) Uani 1 1 d . . . . .
 H8AA H 0.371326 0.638476 0.457993 0.083 Uiso 1 1 calc R U . . .
 H8AB H 0.477824 0.620571 0.422993 0.083 Uiso 1 1 calc R U . . .
 H8AC H 0.500859 0.653839 0.478011 0.083 Uiso 1 1 calc R U . . .
 C18A C -0.1491(7) 0.5119(3) 0.4822(4) 0.074(2) Uani 1 1 d D . . . .
 H18A H -0.192368 0.488339 0.465540 0.089 Uiso 1 1 calc R U . . .
 C9A C 0.4008(6) 0.5534(2) 0.4818(3) 0.0579(16) Uani 1 1 d . . . . .
 H9AA H 0.408179 0.530109 0.511666 0.087 Uiso 1 1 calc R U . . .
 H9AB H 0.433880 0.544534 0.443828 0.087 Uiso 1 1 calc R U . . .
 H9AC H 0.318602 0.560475 0.472968 0.087 Uiso 1 1 calc R U . . .
 C29A C 0.0866(6) 0.6782(3) 0.4285(3) 0.067(2) Uani 1 1 d D . . . .
 H29A H 0.162374 0.665127 0.421334 0.080 Uiso 1 1 calc R U . . .
 H29B H 0.050594 0.688294 0.388508 0.080 Uiso 1 1 calc R U . . .
 C9B C 0.1638(7) 0.5368(2) 0.1044(3) 0.0619(18) Uani 1 1 d . . . . .
 H9BA H 0.246716 0.543709 0.109413 0.093 Uiso 1 1 calc R U . . .
 H9BB H 0.151472 0.512738 0.076195 0.093 Uiso 1 1 calc R U . . .
 H9BC H 0.136438 0.529312 0.144346 0.093 Uiso 1 1 calc R U . . .
 C28B C 0.6424(11) 0.6656(5) -0.0663(4) 0.0699(16) Uani 0.594(9) 1 d D . P B
 1
 H28D H 0.691427 0.648737 -0.091742 0.105 Uiso 0.594(9) 1 calc R U P B 1
 H28E H 0.634175 0.694483 -0.083010 0.105 Uiso 0.594(9) 1 calc R U P B 1
 H28F H 0.565619 0.652346 -0.066223 0.105 Uiso 0.594(9) 1 calc R U P B 1
 C21A C -0.0565(6) 0.5616(2) 0.6330(3) 0.0574(7) Uani 1 1 d D . . . .
 H21A H 0.015624 0.577466 0.642750 0.086 Uiso 1 1 calc R U . . .
 H21B H -0.053240 0.534599 0.655543 0.086 Uiso 1 1 calc R U . . .
 H21C H -0.122542 0.578395 0.644912 0.086 Uiso 1 1 calc R U . . .
 C8B C 0.1011(6) 0.6111(2) 0.1261(3) 0.0569(16) Uani 1 1 d . . . . .
 H8BA H 0.076388 0.600077 0.164957 0.085 Uiso 1 1 calc R U . . .
 H8BB H 0.049247 0.634327 0.111598 0.085 Uiso 1 1 calc R U . . .
 H8BC H 0.180779 0.621869 0.132441 0.085 Uiso 1 1 calc R U . . .
 C10A C 0.5964(6) 0.5810(3) 0.5166(3) 0.0603(18) Uani 1 1 d . . . . .
 H10A H 0.639781 0.603749 0.538828 0.090 Uiso 1 1 calc R U . . .
 H10B H 0.626313 0.577157 0.476250 0.090 Uiso 1 1 calc R U . . .
 H10C H 0.605538 0.554440 0.539996 0.090 Uiso 1 1 calc R U . . .
 C21B C 0.6118(7) 0.5572(3) -0.0380(3) 0.0699(16) Uani 1 1 d D . . . .
 H21D H 0.671630 0.579317 -0.038333 0.105 Uiso 1 1 calc R U . . .
 H21E H 0.536995 0.568927 -0.054206 0.105 Uiso 1 1 calc R U . . .
 H21F H 0.632951 0.533308 -0.063736 0.105 Uiso 1 1 calc R U . . .
 C18B C 0.6498(10) 0.4917(3) 0.1010(6) 0.108(4) Uani 1 1 d D . . . .
 H18B H 0.682740 0.465021 0.112940 0.130 Uiso 1 1 calc R U . . .
 C17B C 0.6007(9) 0.5172(3) 0.1461(5) 0.093(3) Uani 1 1 d D . . . .
 H17B H 0.597915 0.508685 0.187665 0.111 Uiso 1 1 calc R U . . .
 C19B C 0.6514(9) 0.5039(3) 0.0421(5) 0.092(3) Uani 1 1 d D . . . .
 H19B H 0.685560 0.486107 0.013316 0.110 Uiso 1 1 calc R U . . .
 C10B C -0.0311(7) 0.5616(3) 0.0658(3) 0.071(2) Uani 1 1 d . . . . .
 H10D H -0.036742 0.540111 0.033138 0.107 Uiso 1 1 calc R U . . .
 H10E H -0.078789 0.586263 0.052967 0.107 Uiso 1 1 calc R U . . .
 H10F H -0.058988 0.549434 0.103237 0.107 Uiso 1 1 calc R U . . .
 C12B C 0.1171(10) 0.6137(5) -0.2072(4) 0.112(4) Uani 1 1 d . . . . .
 H12G H 0.176728 0.591757 -0.210161 0.168 Uiso 1 1 calc R U . . .
 H12H H 0.154130 0.641692 -0.203227 0.168 Uiso 1 1 calc R U . . .
 H12I H 0.063674 0.613093 -0.244329 0.168 Uiso 1 1 calc R U . . .
 C14B C -0.0058(12) 0.5603(4) -0.1612(4) 0.119(5) Uani 1 1 d . . . . .
 H14G H -0.058859 0.560589 -0.198435 0.179 Uiso 1 1 calc R U . . .
 H14H H -0.048968 0.552877 -0.125852 0.179 Uiso 1 1 calc R U . . .
 H14I H 0.055526 0.539247 -0.165679 0.179 Uiso 1 1 calc R U . . .
 C13B C -0.0427(11) 0.6353(5) -0.1469(5) 0.127(5) Uani 1 1 d . . . . .
 H13G H -0.011118 0.664242 -0.147871 0.191 Uiso 1 1 calc R U . . .
 H13H H -0.079122 0.630970 -0.108385 0.191 Uiso 1 1 calc R U . . .
 H13I H -0.100716 0.631404 -0.181589 0.191 Uiso 1 1 calc R U . . .
 P1B P -0.2342(2) 0.73604(7) 0.29906(8) 0.0848(7) Uani 1 1 d G . . . .
 F4B F -0.2345(5) 0.68548(7) 0.3070(3) 0.228(5) Uani 1 1 d G . . . .
 F1B F -0.1540(4) 0.7313(2) 0.24196(18) 0.216(4) Uani 1 1 d G . . . .
 F2B F -0.2338(5) 0.78643(7) 0.2913(3) 0.153(3) Uani 1 1 d G . . . .
 F3B F -0.3145(4) 0.7407(2) 0.35625(17) 0.201(4) Uani 1 1 d G . . . .
 F5B F -0.3509(3) 0.73315(15) 0.2529(2) 0.145(3) Uani 1 1 d G . . . .
 F6B F -0.1174(3) 0.73887(15) 0.3452(2) 0.143(3) Uani 1 1 d G . . . .
 P1C P 0.71787(14) 0.45911(6) 0.70640(6) 0.0649(5) Uani 1 1 d G . . . .
 F5C F 0.6178(3) 0.43006(10) 0.68124(15) 0.1093(19) Uani 1 1 d G . . . .
 F1C F 0.7955(3) 0.44166(12) 0.65868(13) 0.124(2) Uani 1 1 d G . . . .
 F4C F 0.7534(3) 0.42452(9) 0.75569(12) 0.116(2) Uani 1 1 d G . . . .
 F6C F 0.8127(2) 0.49063(11) 0.73247(14) 0.1062(19) Uani 1 1 d G . . . .
 F3C F 0.6373(3) 0.47659(11) 0.75436(12) 0.0917(15) Uani 1 1 d G . . . .
 F2C F 0.6778(3) 0.49484(9) 0.66030(12) 0.0929(16) Uani 1 1 d G . . . .
 C11A C 0.5303(6) 0.6145(2) 0.7401(3) 0.0565(16) Uani 1 1 d D . . . .
 C35A C 0.1317(16) 0.7346(7) 0.6304(8) 0.0574(7) Uani 0.335(10) 1 d D . P A 2
 H35A H 0.052410 0.735011 0.643423 0.086 Uiso 0.335(10) 1 calc R U P A 2
 H35B H 0.177458 0.757120 0.651760 0.086 Uiso 0.335(10) 1 calc R U P A 2
 H35C H 0.167391 0.706901 0.640551 0.086 Uiso 0.335(10) 1 calc R U P A 2
 C1 C 0.1353(10) 0.7344(3) 0.5769(5) 0.0574(7) Uani 0.665(10) 1 d D . P A 1
 H1 H 0.143215 0.725649 0.618620 0.069 Uiso 0.665(10) 1 calc R U P A 1
 C2 C 0.1454(9) 0.7775(3) 0.5612(6) 0.0574(7) Uani 0.665(10) 1 d D . P A 1
 H2 H 0.159041 0.798622 0.592067 0.069 Uiso 0.665(10) 1 calc R U P A 1
 C3 C 0.1350(9) 0.7884(4) 0.4997(6) 0.0574(7) Uani 0.665(10) 1 d D . P A 1
 H3 H 0.143391 0.817358 0.488199 0.069 Uiso 0.665(10) 1 calc R U P A 1
 C4 C 0.1131(11) 0.7586(3) 0.4558(5) 0.0574(7) Uani 0.665(10) 1 d D . P A 1
 H4 H 0.102814 0.767227 0.414056 0.069 Uiso 0.665(10) 1 calc R U P A 1
 N3A N 0.1133(5) 0.7047(2) 0.5300(3) 0.0574(7) Uani 1 1 d D . . . .
 C34B C 0.4202(11) 0.7164(3) 0.0208(5) 0.0536(10) Uani 0.594(9) 1 d D . P B 1
 H34B H 0.418297 0.706491 -0.020351 0.064 Uiso 0.594(9) 1 calc R U P B 1
 C33B C 0.4037(9) 0.7598(3) 0.0323(6) 0.0536(10) Uani 0.594(9) 1 d D . P B 1
 H33B H 0.386877 0.779409 -0.000206 0.064 Uiso 0.594(9) 1 calc R U P B 1
 C32B C 0.4126(10) 0.7723(4) 0.0907(7) 0.0536(10) Uani 0.594(9) 1 d D . P B 1
 H32B H 0.406475 0.801693 0.099678 0.064 Uiso 0.594(9) 1 calc R U P B 1
 C31B C 0.4310(10) 0.7430(3) 0.1397(6) 0.0536(10) Uani 0.594(9) 1 d D . P B 1
 H31B H 0.437808 0.753331 0.180659 0.064 Uiso 0.594(9) 1 calc R U P B 1
 C30B C 0.4396(5) 0.6983(2) 0.1290(3) 0.0536(10) Uani 1 1 d D . . . .
 N3B N 0.4391(4) 0.68839(16) 0.0682(2) 0.0438(11) Uani 1 1 d D . . . .
 N2B N 0.6476(4) 0.65279(16) 0.0452(2) 0.0454(11) Uani 1 1 d . . . . .
 C23B C 0.7048(5) 0.6589(2) 0.1012(3) 0.0491(14) Uani 1 1 d . . . . .
 C24B C 0.8084(7) 0.6803(3) 0.1082(5) 0.083(3) Uani 1 1 d . . . . .
 H24B H 0.844967 0.684987 0.148085 0.100 Uiso 1 1 calc R U . . .
 C25B C 0.8567(9) 0.6943(5) 0.0601(7) 0.124(5) Uani 1 1 d . . . . .
 H25B H 0.929273 0.708610 0.064960 0.149 Uiso 1 1 calc R U . . .
 C26B C 0.8041(10) 0.6886(3) 0.0036(6) 0.107(4) Uani 1 1 d . . . . .
 H26B H 0.840326 0.698690 -0.031103 0.128 Uiso 1 1 calc R U . . .
 C35B C 0.4236(14) 0.7201(7) -0.0298(8) 0.0699(16) Uani 0.406(9) 1 d D . P B
 2
 H35D H 0.490185 0.702649 -0.039325 0.105 Uiso 0.406(9) 1 calc R U P B 2
 H35E H 0.429610 0.748213 -0.048785 0.105 Uiso 0.406(9) 1 calc R U P B 2
 H35F H 0.351567 0.706297 -0.045925 0.105 Uiso 0.406(9) 1 calc R U P B 2
 C34A C 0.1287(12) 0.7415(5) 0.5642(7) 0.0574(7) Uani 0.335(10) 1 d D . P A 2
 C33A C 0.1441(17) 0.7813(6) 0.5363(10) 0.0574(7) Uani 0.335(10) 1 d D . P A
 2
 H33A H 0.161156 0.805393 0.561694 0.069 Uiso 0.335(10) 1 calc R U P A 2
 C32A C 0.1354(18) 0.7866(5) 0.4742(10) 0.0574(7) Uani 0.335(10) 1 d D . P A
 2
 H32A H 0.144238 0.813913 0.456463 0.069 Uiso 0.335(10) 1 calc R U P A 2
 C31A C 0.114(2) 0.7517(5) 0.4382(9) 0.0574(7) Uani 0.335(10) 1 d D . P A 2
 H31A H 0.105704 0.752943 0.394664 0.069 Uiso 0.335(10) 1 calc R U P A 2
 C30A C 0.1049(6) 0.7144(2) 0.4705(3) 0.0574(7) Uani 1 1 d D . . . .
 C31C C 0.4238(15) 0.7356(4) 0.1627(8) 0.0536(10) Uani 0.406(9) 1 d D . P B 2
 H31C H 0.421370 0.737096 0.205998 0.064 Uiso 0.406(9) 1 calc R U P B 2
 C32C C 0.4120(14) 0.7713(4) 0.1215(9) 0.0536(10) Uani 0.406(9) 1 d D . P B 2
 H32C H 0.409427 0.799279 0.137558 0.064 Uiso 0.406(9) 1 calc R U P B 2
 C33C C 0.4044(14) 0.7654(5) 0.0606(9) 0.0536(10) Uani 0.406(9) 1 d D . P B 2
 H33C H 0.386464 0.788663 0.033785 0.064 Uiso 0.406(9) 1 calc R U P B 2
 C34C C 0.4230(16) 0.7249(4) 0.0365(7) 0.0536(10) Uani 0.406(9) 1 d D . P B 2
 C13A C 0.4902(11) 0.5798(4) 0.7809(5) 0.096(3) Uani 0.725(9) 1 d D . P C 1
 H13A H 0.473726 0.554033 0.756664 0.144 Uiso 0.725(9) 1 calc R U P C 1
 H13B H 0.419603 0.589049 0.799294 0.144 Uiso 0.725(9) 1 calc R U P C 1
 H13C H 0.551209 0.573871 0.813510 0.144 Uiso 0.725(9) 1 calc R U P C 1
 C12A C 0.6542(10) 0.6066(5) 0.7269(5) 0.096(3) Uani 0.725(9) 1 d D . P C 1
 H12A H 0.703033 0.605574 0.765548 0.144 Uiso 0.725(9) 1 calc R U P C 1
 H12B H 0.680745 0.629615 0.701177 0.144 Uiso 0.725(9) 1 calc R U P C 1
 H12C H 0.659520 0.579420 0.705283 0.144 Uiso 0.725(9) 1 calc R U P C 1
 C14A C 0.5221(11) 0.6568(4) 0.7724(5) 0.096(3) Uani 0.725(9) 1 d D . P C 1
 H14A H 0.440347 0.663752 0.776393 0.144 Uiso 0.725(9) 1 calc R U P C 1
 H14B H 0.557646 0.678982 0.748609 0.144 Uiso 0.725(9) 1 calc R U P C 1
 H14C H 0.563130 0.654980 0.813332 0.144 Uiso 0.725(9) 1 calc R U P C 1
 C12C C 0.589(3) 0.5714(7) 0.7462(14) 0.096(3) Uani 0.275(9) 1 d D . P C 2
 H12D H 0.621915 0.564049 0.707461 0.144 Uiso 0.275(9) 1 calc R U P C 2
 H12E H 0.651899 0.572499 0.779137 0.144 Uiso 0.275(9) 1 calc R U P C 2
 H12F H 0.532489 0.549767 0.755937 0.144 Uiso 0.275(9) 1 calc R U P C 2
 C13C C 0.483(3) 0.6233(10) 0.8012(9) 0.096(3) Uani 0.275(9) 1 d D . P C 2
 H13D H 0.420722 0.603013 0.807840 0.144 Uiso 0.275(9) 1 calc R U P C 2
 H13E H 0.452120 0.652320 0.801450 0.144 Uiso 0.275(9) 1 calc R U P C 2
 H13F H 0.545313 0.620231 0.833920 0.144 Uiso 0.275(9) 1 calc R U P C 2
 C14C C 0.627(2) 0.6461(9) 0.7338(14) 0.096(3) Uani 0.275(9) 1 d D . P C 2
 H14D H 0.606727 0.673408 0.751582 0.144 Uiso 0.275(9) 1 calc R U P C 2
 H14E H 0.639575 0.650007 0.690256 0.144 Uiso 0.275(9) 1 calc R U P C 2
 H14F H 0.699004 0.635337 0.755421 0.144 Uiso 0.275(9) 1 calc R U P C 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Co1A O2A 2.050(4) . ?
 Co1A O1A 1.990(4) . ?
 Co1A N1A 2.150(6) . ?
 Co1A N4A 2.096(5) . ?
 Co1A N2A 2.120(5) . ?
 Co1A N3A 2.165(6) . ?
 Co1B O2B 1.912(4) . ?
 Co1B O1B 1.880(4) . ?
 Co1B N1B 2.035(5) . ?
 Co1B N4B 1.984(5) . ?
 Co1B N3B 2.010(5) . ?
 Co1B N2B 2.041(5) . ?
 O2B C2B 1.346(7) . ?
 O2A C2A 1.306(7) . ?
 O1B C1B 1.335(7) . ?
 O1A C1A 1.294(7) . ?
 N1A C20A 1.340(9) . ?
 N1A C16A 1.343(8) . ?
 N1B C16B 1.349(8) . ?
 N1B C20B 1.350(8) . ?
 N4A C15A 1.456(9) . ?
 N4A C22A 1.483(7) . ?
 N4A C29A 1.509(9) . ?
 C1A C6A 1.403(8) . ?
 C1A C2A 1.455(7) . ?
 N4B C15B 1.495(9) . ?
 N4B C29B 1.479(8) . ?
 N4B C22B 1.466(8) . ?
 C6B H6B 0.9500 . ?
 C6B C1B 1.413(8) . ?
 C6B C5B 1.388(9) . ?
 C6A H6A 0.9500 . ?
 C6A C5A 1.368(9) . ?
 C1B C2B 1.417(8) . ?
 C2B C3B 1.398(9) . ?
 C5A C4A 1.426(8) . ?
 C5A C11A 1.529(8) . ?
 C3B C4B 1.401(8) . ?
 C3B C7B 1.535(8) . ?
 C5B C4B 1.395(8) . ?
 C5B C11B 1.546(8) . ?
 C2A C3A 1.424(8) . ?
 C3A C7A 1.520(8) . ?
 C3A C4A 1.374(8) . ?
 C4B H4B 0.9500 . ?
 C7A C8A 1.529(9) . ?
 C7A C9A 1.551(9) . ?
 C7A C10A 1.537(9) . ?
 C4A H4A 0.9500 . ?
 C27A H27A 0.9500 . ?
 C27A N2A 1.351(8) . ?
 C27A C26A 1.394(11) . ?
 C27A C28A 1.463(7) . ?
 N2A C23A 1.353(7) . ?
 C23A C24A 1.356(9) . ?
 C23A C22A 1.522(9) . ?
 C24A H24A 0.9500 . ?
 C24A C25A 1.368(12) . ?
 C25A H25A 0.9500 . ?
 C25A C26A 1.367(13) . ?
 C26A H26A 0.9500 . ?
 C20A C19A 1.428(10) . ?
 C20A C21A 1.463(7) . ?
 C16A C15A 1.490(11) . ?
 C16A C17A 1.372(10) . ?
 C15A H15A 0.9900 . ?
 C15A H15B 0.9900 . ?
 C11B C12B 1.527(12) . ?
 C11B C14B 1.555(11) . ?
 C11B C13B 1.436(14) . ?
 C7B C9B 1.531(10) . ?
 C7B C8B 1.532(10) . ?
 C7B C10B 1.536(9) . ?
 C27B H27B 0.9500 . ?
 C27B C28B 1.433(9) . ?
 C27B N2B 1.342(8) . ?
 C27B C26B 1.423(14) . ?
 C22A H22A 0.9900 . ?
 C22A H22B 0.9900 . ?
 C15B H15C 0.9900 . ?
 C15B H15D 0.9900 . ?
 C15B C16B 1.505(11) . ?
 C16B C17B 1.384(9) . ?
 C20B C21B 1.433(9) . ?
 C20B C19B 1.388(11) . ?
 C29B H29C 0.9900 . ?
 C29B H29D 0.9900 . ?
 C29B C30B 1.499(10) . ?
 C17A H17A 0.9500 . ?
 C17A C18A 1.351(11) . ?
 C28A H28A 0.9800 . ?
 C28A H28B 0.9800 . ?
 C28A H28C 0.9800 . ?
 C19A H19A 0.9500 . ?
 C19A C18A 1.374(10) . ?
 C22B H22C 0.9900 . ?
 C22B H22D 0.9900 . ?
 C22B C23B 1.484(9) . ?
 C8A H8AA 0.9800 . ?
 C8A H8AB 0.9800 . ?
 C8A H8AC 0.9800 . ?
 C18A H18A 0.9500 . ?
 C9A H9AA 0.9800 . ?
 C9A H9AB 0.9800 . ?
 C9A H9AC 0.9800 . ?
 C29A H29A 0.9900 . ?
 C29A H29B 0.9900 . ?
 C29A C30A 1.469(11) . ?
 C9B H9BA 0.9800 . ?
 C9B H9BB 0.9800 . ?
 C9B H9BC 0.9800 . ?
 C28B H28D 0.9800 . ?
 C28B H28E 0.9800 . ?
 C28B H28F 0.9800 . ?
 C21A H21A 0.9800 . ?
 C21A H21B 0.9800 . ?
 C21A H21C 0.9800 . ?
 C8B H8BA 0.9800 . ?
 C8B H8BB 0.9800 . ?
 C8B H8BC 0.9800 . ?
 C10A H10A 0.9800 . ?
 C10A H10B 0.9800 . ?
 C10A H10C 0.9800 . ?
 C21B H21D 0.9800 . ?
 C21B H21E 0.9800 . ?
 C21B H21F 0.9800 . ?
 C18B H18B 0.9500 . ?
 C18B C17B 1.421(13) . ?
 C18B C19B 1.345(13) . ?
 C17B H17B 0.9500 . ?
 C19B H19B 0.9500 . ?
 C10B H10D 0.9800 . ?
 C10B H10E 0.9800 . ?
 C10B H10F 0.9800 . ?
 C12B H12G 0.9800 . ?
 C12B H12H 0.9800 . ?
 C12B H12I 0.9800 . ?
 C14B H14G 0.9800 . ?
 C14B H14H 0.9800 . ?
 C14B H14I 0.9800 . ?
 C13B H13G 0.9800 . ?
 C13B H13H 0.9800 . ?
 C13B H13I 0.9800 . ?
 P1B F4B 1.5987 . ?
 P1B F1B 1.6184 . ?
 P1B F2B 1.5930 . ?
 P1B F3B 1.6194 . ?
 P1B F5B 1.6217 . ?
 P1B F6B 1.6231 . ?
 P1C F5C 1.5402 . ?
 P1C F1C 1.5294 . ?
 P1C F4C 1.5629 . ?
 P1C F6C 1.5520 . ?
 P1C F3C 1.5548 . ?
 P1C F2C 1.5553 . ?
 C11A C13A 1.505(12) . ?
 C11A C12A 1.502(12) . ?
 C11A C14A 1.512(12) . ?
 C11A C12C 1.519(16) . ?
 C11A C13C 1.507(16) . ?
 C11A C14C 1.513(16) . ?
 C35A H35A 0.9800 . ?
 C35A H35B 0.9800 . ?
 C35A H35C 0.9800 . ?
 C35A C34A 1.461(16) . ?
 C1 H1 0.9500 . ?
 C1 C2 1.405(13) . ?
 C1 N3A 1.396(12) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.384(13) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.352(13) . ?
 C4 H4 0.9500 . ?
 C4 C30A 1.431(13) . ?
 N3A C34A 1.382(16) . ?
 N3A C30A 1.331(8) . ?
 C34B H34B 0.9500 . ?
 C34B C33B 1.400(13) . ?
 C34B N3B 1.366(11) . ?
 C33B H33B 0.9500 . ?
 C33B C32B 1.332(14) . ?
 C32B H32B 0.9500 . ?
 C32B C31B 1.416(14) . ?
 C31B H31B 0.9500 . ?
 C31B C30B 1.428(11) . ?
 C30B N3B 1.365(8) . ?
 C30B C31C 1.404(13) . ?
 N3B C34C 1.347(13) . ?
 N2B C23B 1.359(8) . ?
 C23B C24B 1.371(10) . ?
 C24B H24B 0.9500 . ?
 C24B C25B 1.304(16) . ?
 C25B H25B 0.9500 . ?
 C25B C26B 1.345(17) . ?
 C26B H26B 0.9500 . ?
 C35B H35D 0.9800 . ?
 C35B H35E 0.9800 . ?
 C35B H35F 0.9800 . ?
 C35B C34C 1.458(17) . ?
 C34A C33A 1.410(18) . ?
 C33A H33A 0.9500 . ?
 C33A C32A 1.364(17) . ?
 C32A H32A 0.9500 . ?
 C32A C31A 1.362(16) . ?
 C31A H31A 0.9500 . ?
 C31A C30A 1.376(15) . ?
 C31C H31C 0.9500 . ?
 C31C C32C 1.437(17) . ?
 C32C H32C 0.9500 . ?
 C32C C33C 1.340(17) . ?
 C33C H33C 0.9500 . ?
 C33C C34C 1.400(15) . ?
 C13A H13A 0.9800 . ?
 C13A H13B 0.9800 . ?
 C13A H13C 0.9800 . ?
 C12A H12A 0.9800 . ?
 C12A H12B 0.9800 . ?
 C12A H12C 0.9800 . ?
 C14A H14A 0.9800 . ?
 C14A H14B 0.9800 . ?
 C14A H14C 0.9800 . ?
 C12C H12D 0.9800 . ?
 C12C H12E 0.9800 . ?
 C12C H12F 0.9800 . ?
 C13C H13D 0.9800 . ?
 C13C H13E 0.9800 . ?
 C13C H13F 0.9800 . ?
 C14C H14D 0.9800 . ?
 C14C H14E 0.9800 . ?
 C14C H14F 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O2A Co1A N1A 93.24(19) . . ?
 O2A Co1A N4A 90.54(18) . . ?
 O2A Co1A N2A 172.37(17) . . ?
 O2A Co1A N3A 91.8(2) . . ?
 O1A Co1A O2A 80.59(17) . . ?
 O1A Co1A N1A 107.90(19) . . ?
 O1A Co1A N4A 169.47(19) . . ?
 O1A Co1A N2A 105.38(18) . . ?
 O1A Co1A N3A 95.5(2) . . ?
 N1A Co1A N3A 156.5(2) . . ?
 N4A Co1A N1A 78.1(2) . . ?
 N4A Co1A N2A 83.01(19) . . ?
 N4A Co1A N3A 79.0(2) . . ?
 N2A Co1A N1A 89.42(19) . . ?
 N2A Co1A N3A 83.0(2) . . ?
 O2B Co1B N1B 90.1(2) . . ?
 O2B Co1B N4B 88.65(19) . . ?
 O2B Co1B N3B 92.61(19) . . ?
 O2B Co1B N2B 174.06(19) . . ?
 O1B Co1B O2B 85.79(17) . . ?
 O1B Co1B N1B 101.3(2) . . ?
 O1B Co1B N4B 173.7(2) . . ?
 O1B Co1B N3B 93.9(2) . . ?
 O1B Co1B N2B 99.77(19) . . ?
 N1B Co1B N2B 90.8(2) . . ?
 N4B Co1B N1B 81.6(2) . . ?
 N4B Co1B N3B 83.4(2) . . ?
 N4B Co1B N2B 85.7(2) . . ?
 N3B Co1B N1B 164.7(2) . . ?
 N3B Co1B N2B 84.96(19) . . ?
 C2B O2B Co1B 111.2(3) . . ?
 C2A O2A Co1A 112.3(3) . . ?
 C1B O1B Co1B 111.2(3) . . ?
 C1A O1A Co1A 113.7(3) . . ?
 C20A N1A Co1A 130.2(5) . . ?
 C20A N1A C16A 117.7(6) . . ?
 C16A N1A Co1A 111.2(4) . . ?
 C16B N1B Co1B 110.3(4) . . ?
 C16B N1B C20B 118.5(6) . . ?
 C20B N1B Co1B 131.0(5) . . ?
 C15A N4A Co1A 105.3(4) . . ?
 C15A N4A C22A 110.6(5) . . ?
 C15A N4A C29A 113.6(5) . . ?
 C22A N4A Co1A 109.8(3) . . ?
 C22A N4A C29A 111.2(5) . . ?
 C29A N4A Co1A 106.1(4) . . ?
 O1A C1A C6A 123.4(5) . . ?
 O1A C1A C2A 117.5(5) . . ?
 C6A C1A C2A 119.1(5) . . ?
 C15B N4B Co1B 105.4(3) . . ?
 C29B N4B Co1B 107.4(4) . . ?
 C29B N4B C15B 110.2(6) . . ?
 C22B N4B Co1B 110.1(4) . . ?
 C22B N4B C15B 111.1(5) . . ?
 C22B N4B C29B 112.3(5) . . ?
 C1B C6B H6B 119.7 . . ?
 C5B C6B H6B 119.7 . . ?
 C5B C6B C1B 120.6(5) . . ?
 C1A C6A H6A 119.1 . . ?
 C5A C6A C1A 121.7(5) . . ?
 C5A C6A H6A 119.1 . . ?
 O1B C1B C6B 123.5(5) . . ?
 O1B C1B C2B 117.0(5) . . ?
 C6B C1B C2B 119.5(5) . . ?
 O2B C2B C1B 114.4(5) . . ?
 O2B C2B C3B 124.6(5) . . ?
 C3B C2B C1B 120.9(5) . . ?
 C6A C5A C4A 117.5(5) . . ?
 C6A C5A C11A 121.4(5) . . ?
 C4A C5A C11A 121.1(6) . . ?
 C2B C3B C4B 116.9(5) . . ?
 C2B C3B C7B 121.5(5) . . ?
 C4B C3B C7B 121.6(6) . . ?
 C6B C5B C4B 117.9(5) . . ?
 C6B C5B C11B 123.2(5) . . ?
 C4B C5B C11B 118.8(6) . . ?
 O2A C2A C1A 115.4(5) . . ?
 O2A C2A C3A 124.6(5) . . ?
 C3A C2A C1A 119.9(5) . . ?
 C2A C3A C7A 121.2(5) . . ?
 C4A C3A C2A 116.5(5) . . ?
 C4A C3A C7A 122.3(6) . . ?
 C3B C4B H4B 117.9 . . ?
 C5B C4B C3B 124.1(6) . . ?
 C5B C4B H4B 117.9 . . ?
 C3A C7A C8A 111.1(5) . . ?
 C3A C7A C9A 108.6(5) . . ?
 C3A C7A C10A 112.0(5) . . ?
 C8A C7A C9A 109.7(6) . . ?
 C8A C7A C10A 108.3(6) . . ?
 C10A C7A C9A 107.1(5) . . ?
 C5A C4A H4A 117.4 . . ?
 C3A C4A C5A 125.1(6) . . ?
 C3A C4A H4A 117.4 . . ?
 N2A C27A H27A 119.4 . . ?
 N2A C27A C26A 121.3(6) . . ?
 N2A C27A C28A 121.8(7) . . ?
 C26A C27A H27A 119.4 . . ?
 C26A C27A C28A 116.9(7) . . ?
 C27A N2A Co1A 129.0(4) . . ?
 C27A N2A C23A 117.7(5) . . ?
 C23A N2A Co1A 112.6(4) . . ?
 N2A C23A C24A 122.9(6) . . ?
 N2A C23A C22A 117.3(5) . . ?
 C24A C23A C22A 119.7(6) . . ?
 C23A C24A H24A 120.2 . . ?
 C23A C24A C25A 119.5(7) . . ?
 C25A C24A H24A 120.2 . . ?
 C24A C25A H25A 120.4 . . ?
 C26A C25A C24A 119.2(8) . . ?
 C26A C25A H25A 120.4 . . ?
 C27A C26A H26A 120.3 . . ?
 C25A C26A C27A 119.3(8) . . ?
 C25A C26A H26A 120.3 . . ?
 N1A C20A C19A 122.1(6) . . ?
 N1A C20A C21A 118.2(6) . . ?
 C19A C20A C21A 119.7(6) . . ?
 N1A C16A C15A 115.6(6) . . ?
 N1A C16A C17A 123.6(7) . . ?
 C17A C16A C15A 120.8(6) . . ?
 N4A C15A C16A 108.5(5) . . ?
 N4A C15A H15A 110.0 . . ?
 N4A C15A H15B 110.0 . . ?
 C16A C15A H15A 110.0 . . ?
 C16A C15A H15B 110.0 . . ?
 H15A C15A H15B 108.4 . . ?
 C5B C11B C14B 109.3(6) . . ?
 C12B C11B C5B 111.5(6) . . ?
 C12B C11B C14B 106.0(8) . . ?
 C13B C11B C5B 110.5(6) . . ?
 C13B C11B C12B 111.2(9) . . ?
 C13B C11B C14B 108.0(10) . . ?
 C3B C7B C10B 112.6(5) . . ?
 C9B C7B C3B 109.3(5) . . ?
 C9B C7B C8B 109.6(5) . . ?
 C9B C7B C10B 107.1(6) . . ?
 C8B C7B C3B 109.9(5) . . ?
 C8B C7B C10B 108.3(6) . . ?
 N2B C27B H27B 121.1 . . ?
 N2B C27B C28B 125.5(8) . . ?
 N2B C27B C26B 117.9(8) . . ?
 C26B C27B H27B 121.1 . . ?
 C26B C27B C28B 116.6(9) . . ?
 N4A C22A C23A 114.4(5) . . ?
 N4A C22A H22A 108.7 . . ?
 N4A C22A H22B 108.7 . . ?
 C23A C22A H22A 108.7 . . ?
 C23A C22A H22B 108.7 . . ?
 H22A C22A H22B 107.6 . . ?
 N4B C15B H15C 110.6 . . ?
 N4B C15B H15D 110.6 . . ?
 N4B C15B C16B 105.6(5) . . ?
 H15C C15B H15D 108.7 . . ?
 C16B C15B H15C 110.6 . . ?
 C16B C15B H15D 110.6 . . ?
 N1B C16B C15B 116.4(6) . . ?
 N1B C16B C17B 125.5(8) . . ?
 C17B C16B C15B 118.1(7) . . ?
 N1B C20B C21B 119.6(7) . . ?
 N1B C20B C19B 120.4(7) . . ?
 C19B C20B C21B 119.8(8) . . ?
 N4B C29B H29C 109.9 . . ?
 N4B C29B H29D 109.9 . . ?
 N4B C29B C30B 108.9(5) . . ?
 H29C C29B H29D 108.3 . . ?
 C30B C29B H29C 109.9 . . ?
 C30B C29B H29D 109.9 . . ?
 C16A C17A H17A 120.9 . . ?
 C18A C17A C16A 118.3(8) . . ?
 C18A C17A H17A 120.9 . . ?
 C27A C28A H28A 109.5 . . ?
 C27A C28A H28B 109.5 . . ?
 C27A C28A H28C 109.5 . . ?
 H28A C28A H28B 109.5 . . ?
 H28A C28A H28C 109.5 . . ?
 H28B C28A H28C 109.5 . . ?
 C20A C19A H19A 121.7 . . ?
 C18A C19A C20A 116.6(7) . . ?
 C18A C19A H19A 121.7 . . ?
 N4B C22B H22C 109.0 . . ?
 N4B C22B H22D 109.0 . . ?
 N4B C22B C23B 113.0(5) . . ?
 H22C C22B H22D 107.8 . . ?
 C23B C22B H22C 109.0 . . ?
 C23B C22B H22D 109.0 . . ?
 C7A C8A H8AA 109.5 . . ?
 C7A C8A H8AB 109.5 . . ?
 C7A C8A H8AC 109.5 . . ?
 H8AA C8A H8AB 109.5 . . ?
 H8AA C8A H8AC 109.5 . . ?
 H8AB C8A H8AC 109.5 . . ?
 C17A C18A C19A 121.7(8) . . ?
 C17A C18A H18A 119.1 . . ?
 C19A C18A H18A 119.1 . . ?
 C7A C9A H9AA 109.5 . . ?
 C7A C9A H9AB 109.5 . . ?
 C7A C9A H9AC 109.5 . . ?
 H9AA C9A H9AB 109.5 . . ?
 H9AA C9A H9AC 109.5 . . ?
 H9AB C9A H9AC 109.5 . . ?
 N4A C29A H29A 109.5 . . ?
 N4A C29A H29B 109.5 . . ?
 H29A C29A H29B 108.1 . . ?
 C30A C29A N4A 110.8(5) . . ?
 C30A C29A H29A 109.5 . . ?
 C30A C29A H29B 109.5 . . ?
 C7B C9B H9BA 109.5 . . ?
 C7B C9B H9BB 109.5 . . ?
 C7B C9B H9BC 109.5 . . ?
 H9BA C9B H9BB 109.5 . . ?
 H9BA C9B H9BC 109.5 . . ?
 H9BB C9B H9BC 109.5 . . ?
 C27B C28B H28D 109.5 . . ?
 C27B C28B H28E 109.5 . . ?
 C27B C28B H28F 109.5 . . ?
 H28D C28B H28E 109.5 . . ?
 H28D C28B H28F 109.5 . . ?
 H28E C28B H28F 109.5 . . ?
 C20A C21A H21A 109.5 . . ?
 C20A C21A H21B 109.5 . . ?
 C20A C21A H21C 109.5 . . ?
 H21A C21A H21B 109.5 . . ?
 H21A C21A H21C 109.5 . . ?
 H21B C21A H21C 109.5 . . ?
 C7B C8B H8BA 109.5 . . ?
 C7B C8B H8BB 109.5 . . ?
 C7B C8B H8BC 109.5 . . ?
 H8BA C8B H8BB 109.5 . . ?
 H8BA C8B H8BC 109.5 . . ?
 H8BB C8B H8BC 109.5 . . ?
 C7A C10A H10A 109.5 . . ?
 C7A C10A H10B 109.5 . . ?
 C7A C10A H10C 109.5 . . ?
 H10A C10A H10B 109.5 . . ?
 H10A C10A H10C 109.5 . . ?
 H10B C10A H10C 109.5 . . ?
 C20B C21B H21D 109.5 . . ?
 C20B C21B H21E 109.5 . . ?
 C20B C21B H21F 109.5 . . ?
 H21D C21B H21E 109.5 . . ?
 H21D C21B H21F 109.5 . . ?
 H21E C21B H21F 109.5 . . ?
 C17B C18B H18B 118.7 . . ?
 C19B C18B H18B 118.7 . . ?
 C19B C18B C17B 122.7(8) . . ?
 C16B C17B C18B 113.2(9) . . ?
 C16B C17B H17B 123.4 . . ?
 C18B C17B H17B 123.4 . . ?
 C20B C19B H19B 120.2 . . ?
 C18B C19B C20B 119.6(9) . . ?
 C18B C19B H19B 120.2 . . ?
 C7B C10B H10D 109.5 . . ?
 C7B C10B H10E 109.5 . . ?
 C7B C10B H10F 109.5 . . ?
 H10D C10B H10E 109.5 . . ?
 H10D C10B H10F 109.5 . . ?
 H10E C10B H10F 109.5 . . ?
 C11B C12B H12G 109.5 . . ?
 C11B C12B H12H 109.5 . . ?
 C11B C12B H12I 109.5 . . ?
 H12G C12B H12H 109.5 . . ?
 H12G C12B H12I 109.5 . . ?
 H12H C12B H12I 109.5 . . ?
 C11B C14B H14G 109.5 . . ?
 C11B C14B H14H 109.5 . . ?
 C11B C14B H14I 109.5 . . ?
 H14G C14B H14H 109.5 . . ?
 H14G C14B H14I 109.5 . . ?
 H14H C14B H14I 109.5 . . ?
 C11B C13B H13G 109.5 . . ?
 C11B C13B H13H 109.5 . . ?
 C11B C13B H13I 109.5 . . ?
 H13G C13B H13H 109.5 . . ?
 H13G C13B H13I 109.5 . . ?
 H13H C13B H13I 109.5 . . ?
 F4B P1B F1B 89.9 . . ?
 F4B P1B F3B 90.1 . . ?
 F4B P1B F5B 90.2 . . ?
 F4B P1B F6B 89.7 . . ?
 F1B P1B F3B 179.9 . . ?
 F1B P1B F5B 90.8 . . ?
 F1B P1B F6B 89.2 . . ?
 F2B P1B F4B 179.9 . . ?
 F2B P1B F1B 90.2 . . ?
 F2B P1B F3B 89.9 . . ?
 F2B P1B F5B 89.9 . . ?
 F2B P1B F6B 90.1 . . ?
 F3B P1B F5B 89.3 . . ?
 F3B P1B F6B 90.8 . . ?
 F5B P1B F6B 179.9 . . ?
 F5C P1C F4C 89.0 . . ?
 F5C P1C F6C 176.3 . . ?
 F5C P1C F3C 88.8 . . ?
 F5C P1C F2C 91.1 . . ?
 F1C P1C F5C 90.4 . . ?
 F1C P1C F4C 94.8 . . ?
 F1C P1C F6C 92.6 . . ?
 F1C P1C F3C 179.2 . . ?
 F1C P1C F2C 88.7 . . ?
 F6C P1C F4C 92.9 . . ?
 F6C P1C F3C 88.2 . . ?
 F6C P1C F2C 86.7 . . ?
 F3C P1C F4C 85.4 . . ?
 F3C P1C F2C 91.0 . . ?
 F2C P1C F4C 176.4 . . ?
 C13A C11A C5A 107.4(6) . . ?
 C13A C11A C14A 109.0(7) . . ?
 C12A C11A C5A 112.7(6) . . ?
 C12A C11A C13A 109.6(7) . . ?
 C12A C11A C14A 109.3(7) . . ?
 C14A C11A C5A 108.8(7) . . ?
 C12C C11A C5A 109.3(12) . . ?
 C13C C11A C5A 119.2(13) . . ?
 C13C C11A C12C 106.1(12) . . ?
 C13C C11A C14C 106.4(12) . . ?
 C14C C11A C5A 109.8(13) . . ?
 C14C C11A C12C 105.2(12) . . ?
 H35A C35A H35B 109.5 . . ?
 H35A C35A H35C 109.5 . . ?
 H35B C35A H35C 109.5 . . ?
 C34A C35A H35A 109.5 . . ?
 C34A C35A H35B 109.5 . . ?
 C34A C35A H35C 109.5 . . ?
 C2 C1 H1 120.7 . . ?
 N3A C1 H1 120.7 . . ?
 N3A C1 C2 118.6(9) . . ?
 C1 C2 H2 120.9 . . ?
 C3 C2 C1 118.3(10) . . ?
 C3 C2 H2 120.9 . . ?
 C2 C3 H3 119.5 . . ?
 C4 C3 C2 121.0(10) . . ?
 C4 C3 H3 119.5 . . ?
 C3 C4 H4 119.2 . . ?
 C3 C4 C30A 121.7(10) . . ?
 C30A C4 H4 119.2 . . ?
 C1 N3A Co1A 122.4(6) . . ?
 C34A N3A Co1A 136.0(8) . . ?
 C30A N3A Co1A 113.0(5) . . ?
 C30A N3A C1 124.1(7) . . ?
 C30A N3A C34A 109.6(9) . . ?
 C33B C34B H34B 119.8 . . ?
 N3B C34B H34B 119.8 . . ?
 N3B C34B C33B 120.4(10) . . ?
 C34B C33B H33B 121.4 . . ?
 C32B C33B C34B 117.2(11) . . ?
 C32B C33B H33B 121.4 . . ?
 C33B C32B H32B 119.0 . . ?
 C33B C32B C31B 122.0(10) . . ?
 C31B C32B H32B 119.0 . . ?
 C32B C31B H31B 119.2 . . ?
 C32B C31B C30B 121.5(10) . . ?
 C30B C31B H31B 119.2 . . ?
 C31B C30B C29B 132.3(7) . . ?
 N3B C30B C29B 114.6(5) . . ?
 N3B C30B C31B 112.9(7) . . ?
 N3B C30B C31C 135.4(9) . . ?
 C31C C30B C29B 110.0(9) . . ?
 C34B N3B Co1B 122.1(6) . . ?
 C30B N3B Co1B 112.2(4) . . ?
 C30B N3B C34B 125.4(7) . . ?
 C34C N3B Co1B 139.6(7) . . ?
 C34C N3B C30B 107.2(8) . . ?
 C27B N2B Co1B 130.4(5) . . ?
 C27B N2B C23B 119.0(6) . . ?
 C23B N2B Co1B 110.1(4) . . ?
 N2B C23B C22B 118.1(5) . . ?
 N2B C23B C24B 121.9(7) . . ?
 C24B C23B C22B 119.9(7) . . ?
 C23B C24B H24B 120.0 . . ?
 C25B C24B C23B 120.0(10) . . ?
 C25B C24B H24B 120.0 . . ?
 C24B C25B H25B 119.9 . . ?
 C24B C25B C26B 120.3(10) . . ?
 C26B C25B H25B 119.9 . . ?
 C27B C26B H26B 119.5 . . ?
 C25B C26B C27B 120.9(9) . . ?
 C25B C26B H26B 119.5 . . ?
 H35D C35B H35E 109.5 . . ?
 H35D C35B H35F 109.5 . . ?
 H35E C35B H35F 109.5 . . ?
 C34C C35B H35D 109.5 . . ?
 C34C C35B H35E 109.5 . . ?
 C34C C35B H35F 109.5 . . ?
 N3A C34A C35A 113.8(15) . . ?
 N3A C34A C33A 121.5(14) . . ?
 C33A C34A C35A 124.6(17) . . ?
 C34A C33A H33A 118.7 . . ?
 C32A C33A C34A 122.5(16) . . ?
 C32A C33A H33A 118.7 . . ?
 C33A C32A H32A 120.9 . . ?
 C31A C32A C33A 118.2(14) . . ?
 C31A C32A H32A 120.9 . . ?
 C32A C31A H31A 123.0 . . ?
 C32A C31A C30A 114.1(14) . . ?
 C30A C31A H31A 123.0 . . ?
 C4 C30A C29A 128.4(7) . . ?
 N3A C30A C29A 115.5(6) . . ?
 N3A C30A C4 116.1(8) . . ?
 N3A C30A C31A 133.9(10) . . ?
 C31A C30A C29A 110.6(10) . . ?
 C30B C31C H31C 125.3 . . ?
 C30B C31C C32C 109.3(12) . . ?
 C32C C31C H31C 125.3 . . ?
 C31C C32C H32C 119.6 . . ?
 C33C C32C C31C 120.8(12) . . ?
 C33C C32C H32C 119.6 . . ?
 C32C C33C H33C 120.0 . . ?
 C32C C33C C34C 119.9(14) . . ?
 C34C C33C H33C 120.0 . . ?
 N3B C34C C35B 114.4(13) . . ?
 N3B C34C C33C 126.9(13) . . ?
 C33C C34C C35B 118.7(15) . . ?
 C11A C13A H13A 109.5 . . ?
 C11A C13A H13B 109.5 . . ?
 C11A C13A H13C 109.5 . . ?
 H13A C13A H13B 109.5 . . ?
 H13A C13A H13C 109.5 . . ?
 H13B C13A H13C 109.5 . . ?
 C11A C12A H12A 109.5 . . ?
 C11A C12A H12B 109.5 . . ?
 C11A C12A H12C 109.5 . . ?
 H12A C12A H12B 109.5 . . ?
 H12A C12A H12C 109.5 . . ?
 H12B C12A H12C 109.5 . . ?
 C11A C14A H14A 109.5 . . ?
 C11A C14A H14B 109.5 . . ?
 C11A C14A H14C 109.5 . . ?
 H14A C14A H14B 109.5 . . ?
 H14A C14A H14C 109.5 . . ?
 H14B C14A H14C 109.5 . . ?
 C11A C12C H12D 109.5 . . ?
 C11A C12C H12E 109.5 . . ?
 C11A C12C H12F 109.5 . . ?
 H12D C12C H12E 109.5 . . ?
 H12D C12C H12F 109.5 . . ?
 H12E C12C H12F 109.5 . . ?
 C11A C13C H13D 109.5 . . ?
 C11A C13C H13E 109.5 . . ?
 C11A C13C H13F 109.5 . . ?
 H13D C13C H13E 109.5 . . ?
 H13D C13C H13F 109.5 . . ?
 H13E C13C H13F 109.5 . . ?
 C11A C14C H14D 109.5 . . ?
 C11A C14C H14E 109.5 . . ?
 C11A C14C H14F 109.5 . . ?
 H14D C14C H14E 109.5 . . ?
 H14D C14C H14F 109.5 . . ?
 H14E C14C H14F 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Co1A O2A C2A C1A 4.9(6) . . . . ?
 Co1A O2A C2A C3A -176.3(4) . . . . ?
 Co1A O1A C1A C6A 174.8(5) . . . . ?
 Co1A O1A C1A C2A -4.4(7) . . . . ?
 Co1A N1A C20A C19A 168.8(5) . . . . ?
 Co1A N1A C20A C21A -10.2(9) . . . . ?
 Co1A N1A C16A C15A 6.7(7) . . . . ?
 Co1A N1A C16A C17A -170.4(6) . . . . ?
 Co1A N4A C15A C16A 49.5(5) . . . . ?
 Co1A N4A C22A C23A 16.3(7) . . . . ?
 Co1A N4A C29A C30A -42.9(6) . . . . ?
 Co1A N2A C23A C24A -169.6(6) . . . . ?
 Co1A N2A C23A C22A 12.8(7) . . . . ?
 Co1A N3A C34A C35A 11.7(12) . . . . ?
 Co1A N3A C34A C33A -170.5(10) . . . . ?
 Co1A N3A C30A C29A -10.7(7) . . . . ?
 Co1A N3A C30A C4 168.4(7) . . . . ?
 Co1A N3A C30A C31A 172.2(15) . . . . ?
 Co1B O2B C2B C1B 1.9(6) . . . . ?
 Co1B O2B C2B C3B -178.0(5) . . . . ?
 Co1B O1B C1B C6B 174.2(4) . . . . ?
 Co1B O1B C1B C2B -6.1(6) . . . . ?
 Co1B N1B C16B C15B 2.4(7) . . . . ?
 Co1B N1B C16B C17B -178.6(7) . . . . ?
 Co1B N1B C20B C21B 0.8(10) . . . . ?
 Co1B N1B C20B C19B 175.8(6) . . . . ?
 Co1B N4B C15B C16B 47.0(5) . . . . ?
 Co1B N4B C29B C30B -39.3(6) . . . . ?
 Co1B N4B C22B C23B 17.3(6) . . . . ?
 Co1B N3B C34C C35B 11(2) . . . . ?
 Co1B N3B C34C C33C -169.9(11) . . . . ?
 Co1B N2B C23B C22B 11.3(7) . . . . ?
 Co1B N2B C23B C24B -171.5(6) . . . . ?
 O2B Co1B O1B C1B 5.6(4) . . . . ?
 O2B C2B C3B C4B 177.6(6) . . . . ?
 O2B C2B C3B C7B -2.6(10) . . . . ?
 O2A C2A C3A C7A 0.6(9) . . . . ?
 O2A C2A C3A C4A -179.8(5) . . . . ?
 O1B C1B C2B O2B 2.8(8) . . . . ?
 O1B C1B C2B C3B -177.3(5) . . . . ?
 O1A C1A C6A C5A 179.1(6) . . . . ?
 O1A C1A C2A O2A -0.4(8) . . . . ?
 O1A C1A C2A C3A -179.3(5) . . . . ?
 N1A C20A C19A C18A 0.4(10) . . . . ?
 N1A C16A C15A N4A -38.3(7) . . . . ?
 N1A C16A C17A C18A -1.6(12) . . . . ?
 N1B Co1B O1B C1B 94.9(4) . . . . ?
 N1B C16B C17B C18B 2.7(13) . . . . ?
 N1B C20B C19B C18B 0.7(14) . . . . ?
 N4A C29A C30A C4 -142.5(9) . . . . ?
 N4A C29A C30A N3A 36.4(8) . . . . ?
 N4A C29A C30A C31A -145.8(12) . . . . ?
 C1A C6A C5A C4A 1.5(9) . . . . ?
 C1A C6A C5A C11A -179.9(6) . . . . ?
 C1A C2A C3A C7A 179.4(5) . . . . ?
 C1A C2A C3A C4A -1.0(8) . . . . ?
 N4B C15B C16B N1B -33.1(8) . . . . ?
 N4B C15B C16B C17B 147.9(7) . . . . ?
 N4B C29B C30B C31B -143.2(9) . . . . ?
 N4B C29B C30B N3B 32.8(7) . . . . ?
 N4B C29B C30B C31C -149.6(8) . . . . ?
 N4B C22B C23B N2B -19.6(8) . . . . ?
 N4B C22B C23B C24B 163.1(7) . . . . ?
 C6B C1B C2B O2B -177.5(5) . . . . ?
 C6B C1B C2B C3B 2.5(9) . . . . ?
 C6B C5B C4B C3B 0.3(10) . . . . ?
 C6B C5B C11B C12B 8.7(10) . . . . ?
 C6B C5B C11B C14B 125.6(8) . . . . ?
 C6B C5B C11B C13B -115.6(9) . . . . ?
 C6A C1A C2A O2A -179.7(5) . . . . ?
 C6A C1A C2A C3A 1.4(8) . . . . ?
 C6A C5A C4A C3A -1.1(10) . . . . ?
 C6A C5A C11A C13A 66.3(9) . . . . ?
 C6A C5A C11A C12A -172.9(8) . . . . ?
 C6A C5A C11A C14A -51.5(9) . . . . ?
 C6A C5A C11A C12C 126.8(14) . . . . ?
 C6A C5A C11A C13C 4.7(16) . . . . ?
 C6A C5A C11A C14C -118.2(14) . . . . ?
 C1B C6B C5B C4B -0.2(9) . . . . ?
 C1B C6B C5B C11B 179.6(6) . . . . ?
 C1B C2B C3B C4B -2.3(9) . . . . ?
 C1B C2B C3B C7B 177.5(6) . . . . ?
 C2B C3B C4B C5B 0.9(10) . . . . ?
 C2B C3B C7B C9B -59.9(8) . . . . ?
 C2B C3B C7B C8B 60.3(8) . . . . ?
 C2B C3B C7B C10B -178.8(7) . . . . ?
 C5B C6B C1B O1B 178.6(5) . . . . ?
 C5B C6B C1B C2B -1.2(9) . . . . ?
 C2A C1A C6A C5A -1.7(9) . . . . ?
 C2A C3A C7A C8A 59.5(8) . . . . ?
 C2A C3A C7A C9A -61.2(7) . . . . ?
 C2A C3A C7A C10A -179.2(6) . . . . ?
 C2A C3A C4A C5A 0.8(9) . . . . ?
 C4B C3B C7B C9B 119.9(7) . . . . ?
 C4B C3B C7B C8B -119.9(7) . . . . ?
 C4B C3B C7B C10B 1.0(10) . . . . ?
 C4B C5B C11B C12B -171.6(8) . . . . ?
 C4B C5B C11B C14B -54.6(9) . . . . ?
 C4B C5B C11B C13B 64.1(10) . . . . ?
 C7A C3A C4A C5A -179.5(6) . . . . ?
 C4A C5A C11A C13A -115.2(8) . . . . ?
 C4A C5A C11A C12A 5.6(10) . . . . ?
 C4A C5A C11A C14A 127.0(8) . . . . ?
 C4A C5A C11A C12C -54.7(15) . . . . ?
 C4A C5A C11A C13C -176.8(15) . . . . ?
 C4A C5A C11A C14C 60.3(15) . . . . ?
 C4A C3A C7A C8A -120.1(7) . . . . ?
 C4A C3A C7A C9A 119.2(7) . . . . ?
 C4A C3A C7A C10A 1.2(9) . . . . ?
 C27A N2A C23A C24A 1.3(10) . . . . ?
 C27A N2A C23A C22A -176.3(6) . . . . ?
 N2A C27A C26A C25A -0.7(13) . . . . ?
 N2A C23A C24A C25A -0.3(13) . . . . ?
 N2A C23A C22A N4A -20.1(8) . . . . ?
 C23A C24A C25A C26A -1.2(15) . . . . ?
 C24A C23A C22A N4A 162.2(7) . . . . ?
 C24A C25A C26A C27A 1.7(15) . . . . ?
 C26A C27A N2A Co1A 168.3(6) . . . . ?
 C26A C27A N2A C23A -0.8(10) . . . . ?
 C20A N1A C16A C15A 177.3(6) . . . . ?
 C20A N1A C16A C17A 0.2(10) . . . . ?
 C20A C19A C18A C17A -1.8(11) . . . . ?
 C16A N1A C20A C19A 0.3(9) . . . . ?
 C16A N1A C20A C21A -178.7(6) . . . . ?
 C16A C17A C18A C19A 2.4(12) . . . . ?
 C15A N4A C22A C23A 132.0(6) . . . . ?
 C15A N4A C29A C30A -158.0(5) . . . . ?
 C15A C16A C17A C18A -178.5(7) . . . . ?
 C11B C5B C4B C3B -179.5(6) . . . . ?
 C7B C3B C4B C5B -178.9(6) . . . . ?
 C27B N2B C23B C22B -176.0(6) . . . . ?
 C27B N2B C23B C24B 1.2(10) . . . . ?
 C22A N4A C15A C16A -69.0(6) . . . . ?
 C22A N4A C29A C30A 76.4(6) . . . . ?
 C22A C23A C24A C25A 177.3(8) . . . . ?
 C15B N4B C29B C30B -153.6(5) . . . . ?
 C15B N4B C22B C23B 133.7(6) . . . . ?
 C15B C16B C17B C18B -178.3(8) . . . . ?
 C16B N1B C20B C21B -174.1(7) . . . . ?
 C16B N1B C20B C19B 0.8(10) . . . . ?
 C20B N1B C16B C15B 178.4(6) . . . . ?
 C20B N1B C16B C17B -2.7(11) . . . . ?
 C29B N4B C15B C16B 162.6(5) . . . . ?
 C29B N4B C22B C23B -102.3(6) . . . . ?
 C29B C30B N3B Co1B -9.6(6) . . . . ?
 C29B C30B N3B C34B 176.6(8) . . . . ?
 C29B C30B N3B C34C 179.5(9) . . . . ?
 C29B C30B C31C C32C 178.3(10) . . . . ?
 C17A C16A C15A N4A 138.8(7) . . . . ?
 C28A C27A N2A Co1A -9.7(10) . . . . ?
 C28A C27A N2A C23A -178.8(7) . . . . ?
 C28A C27A C26A C25A 177.4(9) . . . . ?
 C22B N4B C15B C16B -72.2(6) . . . . ?
 C22B N4B C29B C30B 81.9(6) . . . . ?
 C22B C23B C24B C25B 174.9(10) . . . . ?
 C29A N4A C15A C16A 165.1(5) . . . . ?
 C29A N4A C22A C23A -100.8(6) . . . . ?
 C28B C27B N2B Co1B -5.3(12) . . . . ?
 C28B C27B N2B C23B -176.3(9) . . . . ?
 C28B C27B C26B C25B 175.7(12) . . . . ?
 C21A C20A C19A C18A 179.4(7) . . . . ?
 C21B C20B C19B C18B 175.6(9) . . . . ?
 C17B C18B C19B C20B -0.5(17) . . . . ?
 C19B C18B C17B C16B -1.1(16) . . . . ?
 C11A C5A C4A C3A -179.7(6) . . . . ?
 C35A C34A C33A C32A -177.0(15) . . . . ?
 C1 C2 C3 C4 1.5(16) . . . . ?
 C1 N3A C30A C29A 177.4(8) . . . . ?
 C1 N3A C30A C4 -3.6(11) . . . . ?
 C2 C1 N3A Co1A -168.9(7) . . . . ?
 C2 C1 N3A C30A 2.3(14) . . . . ?
 C2 C3 C4 C30A -2.9(17) . . . . ?
 C3 C4 C30A C29A -177.2(9) . . . . ?
 C3 C4 C30A N3A 3.8(14) . . . . ?
 N3A C1 C2 C3 -1.1(15) . . . . ?
 N3A C34A C33A C32A 5(2) . . . . ?
 C34B C33B C32B C31B -3.7(17) . . . . ?
 C33B C34B N3B Co1B -170.7(8) . . . . ?
 C33B C34B N3B C30B 2.6(15) . . . . ?
 C33B C32B C31B C30B -0.8(17) . . . . ?
 C32B C31B C30B C29B -178.3(8) . . . . ?
 C32B C31B C30B N3B 5.7(13) . . . . ?
 C31B C30B N3B Co1B 167.2(6) . . . . ?
 C31B C30B N3B C34B -6.7(11) . . . . ?
 C30B N3B C34C C35B 178.3(11) . . . . ?
 C30B N3B C34C C33C -3(2) . . . . ?
 C30B C31C C32C C33C 7(2) . . . . ?
 N3B Co1B O1B C1B -86.7(4) . . . . ?
 N3B C34B C33B C32B 3.0(16) . . . . ?
 N3B C30B C31C C32C -4.8(18) . . . . ?
 N2B Co1B O1B C1B -172.3(4) . . . . ?
 N2B C27B C26B C25B -1.4(15) . . . . ?
 N2B C23B C24B C25B -2.3(15) . . . . ?
 C23B C24B C25B C26B 1(2) . . . . ?
 C24B C25B C26B C27B 0(2) . . . . ?
 C26B C27B N2B Co1B 171.6(6) . . . . ?
 C26B C27B N2B C23B 0.5(10) . . . . ?
 C34A N3A C30A C29A -179.2(7) . . . . ?
 C34A N3A C30A C31A 3.7(17) . . . . ?
 C34A C33A C32A C31A -2(3) . . . . ?
 C33A C32A C31A C30A -1(3) . . . . ?
 C32A C31A C30A C29A -177.6(15) . . . . ?
 C32A C31A C30A N3A 0(3) . . . . ?
 C30A N3A C34A C35A 176.4(7) . . . . ?
 C30A N3A C34A C33A -5.8(14) . . . . ?
 C31C C30B N3B Co1B 173.6(11) . . . . ?
 C31C C30B N3B C34C 2.7(14) . . . . ?
 C31C C32C C33C C34C -8(2) . . . . ?
 C32C C33C C34C N3B 6(3) . . . . ?
 C32C C33C C34C C35B -175.1(15) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.476 0.124 0.203 399.7 79.9 '2 C7H8'
 2 -0.722 -0.124 0.797 399.7 81.9 '2 C7H8'
 3 -0.716 0.376 0.703 399.7 80.3 '2 C7H8'
 4 -0.919 0.624 0.297 399.7 81.5 '2 C7H8'
 5 0.250 0.078 0.642 8.1 0.0 ?
 6 0.250 0.422 0.142 8.1 0.0 ?
 7 0.750 0.578 0.858 8.1 0.0 ?
 8 0.750 0.922 0.358 8.1 0.0 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_twin_special_details
;
Component 2 rotated by -179.9686° 
around [0.99 0.00 -0.15] (reciprocal) or [1.00 0.00 -0.00] (direct)
;

data_Me2tpa_ambient
_audit_creation_date               2024-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;

_publ_contact_author_name        'Stephen A. Moggach'                                
_publ_contact_author_address                                                    
;                                                                               
Prof Stephen Moggach
Professor of Structural Chemistry
Chemistry, M310
School of Molecular Sciences
The University of Western Australia
35 Stirling Hwy, Crawley, WA 6009
AUSTRALIA
;                                                                               
                                                                                
_publ_contact_author_phone       '+61 8 6488 7107'                              
_publ_contact_author_email       'stephen.moggach@uwa.edu.au'            
        
_chemical_name_common             'Co(Me2tpa)(dbdiox)'
_chemical_name_systematic          
'Cobalt(bis(2-pyridyl-3-methyl)(pyridyl)amine)(3,5-di-tert-butyl-1,2-dioxolene)'
_chemical_formula_moiety           'C34 H42 Co N4 O2, [P F6], [C7 H8]'
_chemical_formula_sum              'C41 H50 Co F6 N4 O2 P'
_chemical_formula_weight           834.75
_chemical_melting_point            ?

# CIF VALIDATION:

# start Validation Reply Form

_vrf_PLAT029_Me2tpa_ambient
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.826 Why?
RESPONSE: The crystal is twinned.
;

_vrf_PLAT084_Me2tpa_ambient
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.36 Report
RESPONSE: The crystal is twinned and therefore not high-quality.
;

_vrf_PLAT242_Me2tpa_ambient
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of C11A Check
RESPONSE: C11B is the central atom of a tertiary-butyl group. The
three methyl groups connected to it are free to rotate.
;

_vrf_PLAT910_Me2tpa_ambient
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 32 Note
RESPONSE: See below for sections 4 and 5 of the PLATON ckf.
Section 4
===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured Total Missing
-------------------------------------------------------------------------------
 50.44     0.500     0.835         8161     6816     1345
 58.00     0.550     0.820        10836     8889     1947
 67.68     0.600     0.817        14064    11489     2575
------------------------------------------------------------ ACTA Min. Res. ---
 75.60     0.628     0.803        16149    12973     3176

Note: The Reported Completeness refers to the Actual H,K,L Index Range


Section 5
===============================================================================
R-Value Statistics as a Function of Resolution (in Resolution Shell)
===============================================================================
Theta sin(Th)/L    #     R1    wR2      S     Rs av(I/SigW)   av(I)    av(SigW)
-------------------------------------------------------------------------------
 27.73  0.302   1486  0.087  0.292  1.416  0.028   4.53     6823.21     1151.34
 35.88  0.380   1497  0.097  0.279  1.187  0.039   3.89     1942.45      375.33
 42.14  0.435   1510  0.112  0.301  1.149  0.056   3.43     1124.46      240.02
 47.61  0.479   1533  0.111  0.288  0.961  0.076   2.92      617.40      154.14
 52.71  0.516   1389  0.113  0.296  0.824  0.105   2.38      379.34      112.64
 57.71  0.548   1395  0.118  0.311  0.797  0.129   2.16      274.87       93.60
 62.87  0.577   1433  0.133  0.346  0.784  0.169   1.88      200.79       78.31
 68.51  0.603   1447  0.145  0.382  0.787  0.189   1.69      159.03       68.74
 75.40  0.628   1277  0.175  0.491  0.793  0.280   1.23       96.12       55.17
 75.60  0.628      6  0.238  0.571  1.003  0.225   1.72      131.32       72.34

R(sig) = sum(sig(I)) / sum(I) =  0.0461

-------------------------------------------------------------------------------
From FCF: R1 = 0.1064(   9986), wR2 = 0.3060(  12973), S =   1.031
From CIF: R1 = 0.1073(   9986), wR2 = 0.3079(  12973), S =   1.038, Npar =  815

No (SHELXL) Optimized Weights:  wR2 = 0.2068         , S =    4.77
;

_vrf_PLAT911_Me2tpa_ambient
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 2557 Report
RESPONSE: See response to previous query (PLAT910).
;

# end Validation Reply Form


loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     11.6570(3)
_cell_length_b                     32.1605(8)
_cell_length_c                     22.0657(5)
_cell_angle_alpha                  90
_cell_angle_beta                   94.189(2)
_cell_angle_gamma                  90
_cell_volume                       8250.3(4)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      22351
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        24.4260
_cell_measurement_theta_min        3.2480
_shelx_estimated_absorpt_T_max     0.967
_shelx_estimated_absorpt_T_min     0.896
_exptl_absorpt_coefficient_mu      0.521
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.84033
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dull green'
_exptl_crystal_colour_lustre       dull
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.344
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3488
_exptl_crystal_size_max            0.216
_exptl_crystal_size_mid            0.125
_exptl_crystal_size_min            0.065
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0820
_diffrn_reflns_av_unetI/netI       0.0804
_diffrn_reflns_Laue_measured_fraction_full  0.826
_diffrn_reflns_Laue_measured_fraction_max  0.712
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         42
_diffrn_reflns_limit_k_min         -40
_diffrn_reflns_limit_l_max         28
_diffrn_reflns_limit_l_min         -27
_diffrn_reflns_number              66328
_diffrn_reflns_point_group_measured_fraction_full  0.826
_diffrn_reflns_point_group_measured_fraction_max  0.712
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           29.061
_diffrn_reflns_theta_min           3.236
_diffrn_ambient_temperature        293(2)
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.826
_diffrn_measured_fraction_theta_max  0.712
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -71.00  36.00   0.50  125.00    --   21.59 -31.00 111.00  214
  2  ω    -36.00 104.00   0.50  125.00    --   21.59  31.00 -88.00  280
  3  ω     42.00 104.00   0.50  125.00    --   21.59 178.00 120.00  124
  4  ω    -23.00  37.00   0.50  125.00    --  -21.83 -99.00  60.00  120
  5  ω    -23.00  37.00   0.50  125.00    --  -21.83 -99.00-120.00  120
  6  ω    -27.00  61.00   0.50  125.00    --  -21.83  19.00 -30.00  176
  7  ω    -23.00  16.00   0.50  125.00    --  -21.83 -99.00 -30.00   78
  8  ω    -27.00  61.00   0.50  125.00    --  -21.83  19.00 -90.00  176
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Rigaku XtaLAB Synergy S'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  8274
_reflns_number_total               15697
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           1.134
_refine_diff_density_min           -0.914
_refine_diff_density_rms           0.117
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.146
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       798
_refine_ls_number_reflns           15697
_refine_ls_number_restraints       129
_refine_ls_R_factor_all            0.1752
_refine_ls_R_factor_gt             0.1161
_refine_ls_restrained_S_all        1.175
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3208
_refine_ls_wR_factor_ref           0.3588
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28B-C27B \\sim C35B-C34B
 with sigma of 0.02
 C13C-C11A \\sim C14A-C11A \\sim C14C-C11A \\sim C12A-C11A \\sim C12C-C11A
\\sim C13A-C11A
 with sigma of 0.001
 C35B-C34B \\sim C28B-C27B
 with sigma of 0.001
 C21B-C20B \\sim C28B-C27B \\sim C35B-C34B
 with sigma of 0.001
 C21A-C20A \\sim C28A-C27A \\sim C35A-C1
 with sigma of 0.001
 C35A-C1 \\sim C35A-C34A
 with sigma of 0.02
 C35A-C2 \\sim C35A-C33A
 with sigma of 0.04
 C1-N3A \\sim C34A-N3A
 with sigma of 0.02
 C35A-C34A \\sim C21A-C20A \\sim C28A-C27A
 with sigma of 0.02
 C3-C4 \\sim C32A-C31A
 with sigma of 0.02
 C34B-C35B \\sim C34C-C35B
 with sigma of 0.02
 C29A-C4 \\sim C29A-C31A
 with sigma of 0.04
 C33B-C35B \\sim C33C-C35B
 with sigma of 0.04
 C35B-C34C \\sim C21B-C20B
 with sigma of 0.02
 C1-C3 \\sim C34A-C32A
 with sigma of 0.04
 C2-C4 \\sim C33A-C31A
 with sigma of 0.04
 C2-N3A \\sim C33A-N3A
 with sigma of 0.04
 C4-N3A \\sim C31A-N3A
 with sigma of 0.04
 C31A-C32A \\sim C3-C4
 with sigma of 0.02
 C2-C3 \\sim C33A-C32A
 with sigma of 0.02
 C1-C2 \\sim C34A-C33A
 with sigma of 0.02
 N3A-C1 \\sim N3A-C34A
 with sigma of 0.02
 C17A-C16A \\sim C30A-C31A
 with sigma of 0.02
 C31A-C32A \\sim C18A-C17A
 with sigma of 0.02
 N3A-C30A \\sim N1A-C16A
 with sigma of 0.02
 C32A-C33A \\sim C19A-C18A
 with sigma of 0.02
 C18A-C16A \\sim C30A-C32A
 with sigma of 0.02
 C34B-C33B \\sim C34C-C33C
 with sigma of 0.02
 C34B-N3B \\sim C34C-N3B
 with sigma of 0.02
 C33B-C32B \\sim C33C-C32C
 with sigma of 0.02
 C32B-C31B \\sim C32C-C31C
 with sigma of 0.02
 C31B-C30B \\sim C31C-C30B
 with sigma of 0.02
 C34B-C32B \\sim C34C-C32C
 with sigma of 0.04
 C33B-C31B \\sim C33C-C31C
 with sigma of 0.04
 C33B-N3B \\sim C33C-N3B
 with sigma of 0.04
 C32B-C30B \\sim C32C-C30B
 with sigma of 0.04
 C32C-C31C \\sim C18B-C17B
 with sigma of 0.02
 C31C-C30B \\sim C17B-C16B
 with sigma of 0.02
 N3B-C30B \\sim N1B-C16B
 with sigma of 0.02
 C33C-C32C \\sim C19B-C18B
 with sigma of 0.02
 C34C-C33C \\sim C20B-C19B
 with sigma of 0.02
 N1B-C20B \\sim N3B-C34C
 with sigma of 0.02
 C16B-C18B \\sim C32C-C30B
 with sigma of 0.02
 C31C-C30B \\sim C31B-C30B
 with sigma of 0.02
 C32C-C31C \\sim C32B-C31B
 with sigma of 0.02
 C33C-C32C \\sim C33B-C32B
 with sigma of 0.02
 C34C-C33C \\sim C34B-C33B
 with sigma of 0.02
 N3B-C34C \\sim N3B-C34B
 with sigma of 0.02
 C32A-C30A \\sim C16A-C18A
 with sigma of 0.02
3. Restrained planarity
 C35A, C34A, C33A, C32A, C31A, C30A, N3A
 with sigma of 0.1
 C30B, N3B, C35B, C31C, C32C, C33C, C34C
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C13C) = Uanis(C14C) = Uanis(C12C)
Uanis(C21B) = Uanis(C28B) = Uanis(C35B)
Uanis(C14A) = Uanis(C13A) = Uanis(C12A)
Uanis(C35A) = Uanis(C28A) = Uanis(C21A)
Uanis(C35A) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(N3A) =
Uanis(C34A) = Uanis(C33A) = Uanis(C32A) = Uanis(C31A) = Uanis(C30A)
Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C34A) = Uanis(C33A) = Uanis(C32A) =
Uanis(C31A) = Uanis(C1)
Uanis(C34B) = Uanis(C33B) = Uanis(C32B) = Uanis(C31B) = Uanis(C30B) =
Uanis(C31C) = Uanis(C32C) = Uanis(C33C) = Uanis(C34C)
5. Rigid body (RIGU) restrains
 F4B, P1B, F2B, F1B, F3B, F6B, F5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C28B)=Sof(H28d)=Sof(H28e)=Sof(H28f)=Sof(C34B)=Sof(H34B)=Sof(C33B)=
 Sof(H33B)=Sof(C32B)=Sof(H32B)=Sof(C31B)=Sof(H31B)=1-FVAR(1)
 Sof(H27B)=Sof(C35B)=Sof(H35d)=Sof(H35e)=Sof(H35f)=Sof(C31C)=Sof(H31C)=
 Sof(C32C)=Sof(H32C)=Sof(C33C)=Sof(H33C)=Sof(C34C)=FVAR(1)
 Sof(H27A)=Sof(C35A)=Sof(H35a)=Sof(H35b)=Sof(H35c)=Sof(C34A)=Sof(C33A)=
 Sof(H33A)=Sof(C32A)=Sof(H32A)=Sof(C31A)=Sof(H31A)=1-FVAR(2)
 Sof(C28A)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=FVAR(2)
 Fixed Sof: C12A(0.5) H12a(0.5) H12b(0.5) H12c(0.5) C14A(0.5) H14a(0.5)
 H14b(0.5) H14c(0.5) C13A(0.5) H13a(0.5) H13b(0.5) H13c(0.5) C14C(0.5)
 H14d(0.5) H14e(0.5) H14f(0.5) C12C(0.5) H12d(0.5) H12e(0.5) H12f(0.5)
 C13C(0.5) H13d(0.5) H13e(0.5) H13f(0.5)
7.a Free rotating group:
 P1B(F4B,F1B,F2B,F3B,F5B,F6B), P1C(F5C,F1C,F4C,F6C,F3C,F2C)
7.b Secondary CH2 refined with riding coordinates:
 C15A(H15a,H15b), C22A(H22a,H22b), C15B(H15c,H15d), C29B(H29c,H29d), C22B(H22c,
 H22d), C29A(H29a,H29b)
7.c Me refined with riding coordinates:
 C28A(H28a,H28b,H28c), C8A(H8Aa,H8Ab,H8Ac), C9A(H9Aa,H9Ab,H9Ac), C9B(H9Ba,H9Bb,
 H9Bc), C28B(H28d,H28e,H28f), C21A(H21a,H21b,H21c), C8B(H8Ba,H8Bb,H8Bc),
 C10A(H10a,H10b,H10c), C21B(H21d,H21e,H21f), C10B(H10d,H10e,H10f), C12B(H12g,
 H12h,H12i), C14B(H14g,H14h,H14i), C13B(H13g,H13h,H13i), C12A(H12a,H12b,H12c),
 C14A(H14a,H14b,H14c), C13A(H13a,H13b,H13c), C14C(H14d,H14e,H14f), C12C(H12d,
 H12e,H12f), C13C(H13d,H13e,H13f), C35A(H35a,H35b,H35c), C35B(H35d,H35e,H35f)
7.d Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6A(H6A), C4B(H4B), C4A(H4A), C27A(H27A), C24A(H24A), C25A(H25A),
 C26A(H26A), C27B(H27B), C17A(H17A), C19A(H19A), C18A(H18A), C18B(H18B),
 C17B(H17B), C19B(H19B), C1(H1), C2(H2), C3(H3), C4(H4), C34B(H34B), C33B(H33B),
  C32B(H32B), C31B(H31B), C24B(H24B), C25B(H25B), C26B(H26B), C33A(H33A),
 C32A(H32A), C31A(H31A), C31C(H31C), C32C(H32C), C33C(H33C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Co1A Co 0.06629(7) 0.63884(2) 0.54702(3) 0.0471(3) Uani 1 1 d . . . . .
 Co1B Co 0.48082(7) 0.62709(2) 0.04620(3) 0.0480(3) Uani 1 1 d . . . . .
 O2B O 0.3195(4) 0.60412(13) 0.06335(17) 0.0563(11) Uani 1 1 d . . . . .
 O2A O 0.2280(4) 0.61726(13) 0.52592(18) 0.0549(10) Uani 1 1 d . . . . .
 O1B O 0.4033(4) 0.62645(14) -0.03851(19) 0.0569(11) Uani 1 1 d . . . . .
 O1A O 0.1489(4) 0.63682(14) 0.62966(18) 0.0570(11) Uani 1 1 d . . . . .
 N1A N -0.0172(5) 0.57834(17) 0.5290(3) 0.0596(14) Uani 1 1 d D . . . .
 N1B N 0.5583(5) 0.56555(17) 0.0620(3) 0.0626(14) Uani 1 1 d D . . . .
 N4A N 0.0088(5) 0.64392(18) 0.4538(2) 0.0595(14) Uani 1 1 d . . . . .
 C1A C 0.2564(5) 0.62610(17) 0.6304(3) 0.0468(13) Uani 1 1 d . . . . .
 N4B N 0.5305(5) 0.62821(17) 0.1406(2) 0.0599(14) Uani 1 1 d . . . . .
 C6B C 0.2244(5) 0.61667(17) -0.0959(2) 0.0473(13) Uani 1 1 d . . . . .
 H6B H 0.253390 0.625265 -0.132039 0.057 Uiso 1 1 calc R U . . .
 C6A C 0.3296(6) 0.62538(19) 0.6834(3) 0.0532(15) Uani 1 1 d . . . . .
 H6A H 0.301300 0.632908 0.720126 0.064 Uiso 1 1 calc R U . . .
 C1B C 0.2975(5) 0.61609(17) -0.0416(2) 0.0443(13) Uani 1 1 d . . . . .
 C2B C 0.2494(5) 0.60286(16) 0.0160(2) 0.0448(13) Uani 1 1 d . . . . .
 C5A C 0.4421(5) 0.61377(19) 0.6820(3) 0.0517(14) Uani 1 1 d . . . . .
 C3B C 0.1309(5) 0.59097(19) 0.0151(3) 0.0509(14) Uani 1 1 d . . . . .
 C5B C 0.1136(6) 0.60490(18) -0.0957(3) 0.0514(14) Uani 1 1 d . . . . .
 C2A C 0.2998(5) 0.61547(16) 0.5722(2) 0.0423(12) Uani 1 1 d . . . . .
 C3A C 0.4180(5) 0.60388(17) 0.5707(3) 0.0488(14) Uani 1 1 d . . . . .
 C4B C 0.0695(6) 0.5917(2) -0.0396(3) 0.0550(15) Uani 1 1 d . . . . .
 H4B H -0.006734 0.582910 -0.040918 0.066 Uiso 1 1 calc R U . . .
 C7A C 0.4683(6) 0.5920(2) 0.5100(3) 0.0558(15) Uani 1 1 d . . . . .
 C4A C 0.4835(5) 0.60305(18) 0.6239(3) 0.0520(14) Uani 1 1 d . . . . .
 H4A H 0.560049 0.595076 0.622976 0.062 Uiso 1 1 calc R U . . .
 C27A C -0.1437(6) 0.6800(2) 0.6091(3) 0.0667(18) Uani 1 1 d D . . . .
 H27A H -0.105492 0.674498 0.646728 0.080 Uiso 0.371(9) 1 calc R U P A 2
 N2A N -0.1009(4) 0.66595(15) 0.5575(2) 0.0520(12) Uani 1 1 d . . . . .
 C23A C -0.1562(5) 0.67340(19) 0.5033(3) 0.0544(15) Uani 1 1 d . . . . .
 C24A C -0.2571(7) 0.6968(3) 0.4986(4) 0.084(2) Uani 1 1 d . . . . .
 H24A H -0.293485 0.702681 0.460624 0.101 Uiso 1 1 calc R U . . .
 C25A C -0.3011(9) 0.7108(3) 0.5489(6) 0.113(4) Uani 1 1 d . . . . .
 H25A H -0.369330 0.725884 0.546070 0.136 Uiso 1 1 calc R U . . .
 C26A C -0.2451(8) 0.7028(3) 0.6054(5) 0.096(3) Uani 1 1 d . . . . .
 H26A H -0.275380 0.712594 0.640558 0.116 Uiso 1 1 calc R U . . .
 C20A C -0.0691(7) 0.5538(2) 0.5659(3) 0.073(2) Uani 1 1 d D . . . .
 C16A C -0.0335(6) 0.5709(2) 0.4684(3) 0.0680(19) Uani 1 1 d D . . . .
 C15A C 0.0244(7) 0.6003(2) 0.4284(3) 0.077(2) Uani 1 1 d . . . . .
 H15A H -0.009871 0.598482 0.387085 0.092 Uiso 1 1 calc R U . . .
 H15B H 0.105555 0.593604 0.428224 0.092 Uiso 1 1 calc R U . . .
 C11B C 0.0317(7) 0.6039(2) -0.1537(3) 0.0675(19) Uani 1 1 d . . . . .
 C7B C 0.0819(6) 0.5772(2) 0.0737(3) 0.0646(18) Uani 1 1 d . . . . .
 C27B C 0.6967(6) 0.6703(2) -0.0074(4) 0.0709(19) Uani 1 1 d D . . . .
 H27B H 0.659679 0.667178 -0.045957 0.085 Uiso 0.456(9) 1 calc R U P B 2
 C22A C -0.1126(6) 0.6563(2) 0.4482(3) 0.0681(19) Uani 1 1 d . . . . .
 H22A H -0.123132 0.676893 0.416123 0.082 Uiso 1 1 calc R U . . .
 H22B H -0.158608 0.632231 0.435750 0.082 Uiso 1 1 calc R U . . .
 C15B C 0.5087(7) 0.5858(2) 0.1621(3) 0.075(2) Uani 1 1 d . . . . .
 H15C H 0.426530 0.581046 0.162315 0.090 Uiso 1 1 calc R U . . .
 H15D H 0.542772 0.582266 0.203239 0.090 Uiso 1 1 calc R U . . .
 C16B C 0.5606(6) 0.5554(2) 0.1203(3) 0.071(2) Uani 1 1 d D . . . .
 C20B C 0.6078(7) 0.5402(2) 0.0233(4) 0.081(2) Uani 1 1 d D . . . .
 C29B C 0.4552(7) 0.6583(3) 0.1687(3) 0.077(2) Uani 1 1 d . . . . .
 H29C H 0.488355 0.665700 0.208824 0.093 Uiso 1 1 calc R U . . .
 H29D H 0.380609 0.645724 0.173124 0.093 Uiso 1 1 calc R U . . .
 C17A C -0.0979(8) 0.5396(3) 0.4422(4) 0.091(3) Uani 1 1 d D . . . .
 H17A H -0.106276 0.536315 0.400196 0.110 Uiso 1 1 calc R U . . .
 C28A C -0.0872(10) 0.6715(4) 0.6675(5) 0.0757(9) Uani 0.629(9) 1 d D . P A 1
 H28A H -0.129732 0.683863 0.698494 0.114 Uiso 0.629(9) 1 calc R U P A 1
 H28B H -0.082926 0.641957 0.673675 0.114 Uiso 0.629(9) 1 calc R U P A 1
 H28C H -0.010878 0.682888 0.669553 0.114 Uiso 0.629(9) 1 calc R U P A 1
 C19A C -0.1384(7) 0.5189(3) 0.5441(5) 0.091(3) Uani 1 1 d D . . . .
 H19A H -0.172884 0.501436 0.570962 0.109 Uiso 1 1 calc R U . . .
 C22B C 0.6525(6) 0.6394(2) 0.1500(3) 0.0675(19) Uani 1 1 d . . . . .
 H22C H 0.696238 0.614363 0.160161 0.081 Uiso 1 1 calc R U . . .
 H22D H 0.662179 0.658012 0.184512 0.081 Uiso 1 1 calc R U . . .
 C8A C 0.4530(7) 0.6283(3) 0.4653(4) 0.079(2) Uani 1 1 d . . . . .
 H8AA H 0.373117 0.635675 0.459904 0.119 Uiso 1 1 calc R U . . .
 H8AB H 0.496505 0.651810 0.481039 0.119 Uiso 1 1 calc R U . . .
 H8AC H 0.479937 0.620283 0.426923 0.119 Uiso 1 1 calc R U . . .
 C18A C -0.1520(9) 0.5122(3) 0.4820(5) 0.101(3) Uani 1 1 d D . . . .
 H18A H -0.195929 0.489949 0.466452 0.122 Uiso 1 1 calc R U . . .
 C9A C 0.4002(7) 0.5537(2) 0.4843(3) 0.077(2) Uani 1 1 d . . . . .
 H9AA H 0.319920 0.560476 0.478709 0.116 Uiso 1 1 calc R U . . .
 H9AB H 0.427857 0.545936 0.445937 0.116 Uiso 1 1 calc R U . . .
 H9AC H 0.410684 0.530897 0.512246 0.116 Uiso 1 1 calc R U . . .
 C29A C 0.0856(7) 0.6735(3) 0.4254(3) 0.084(2) Uani 1 1 d D . . . .
 H29A H 0.052229 0.681432 0.385506 0.101 Uiso 1 1 calc R U . . .
 H29B H 0.159431 0.660472 0.420544 0.101 Uiso 1 1 calc R U . . .
 C9B C 0.1497(8) 0.5383(2) 0.0987(3) 0.084(2) Uani 1 1 d . . . . .
 H9BA H 0.119286 0.529356 0.135828 0.125 Uiso 1 1 calc R U . . .
 H9BB H 0.142248 0.516278 0.069351 0.125 Uiso 1 1 calc R U . . .
 H9BC H 0.229504 0.545358 0.106446 0.125 Uiso 1 1 calc R U . . .
 C28B C 0.6429(13) 0.6642(5) -0.0680(5) 0.091(2) Uani 0.544(9) 1 d D . P B 1
 H28D H 0.687423 0.677992 -0.096934 0.137 Uiso 0.544(9) 1 calc R U P B 1
 H28E H 0.639072 0.635012 -0.077019 0.137 Uiso 0.544(9) 1 calc R U P B 1
 H28F H 0.566595 0.675591 -0.070252 0.137 Uiso 0.544(9) 1 calc R U P B 1
 C21A C -0.0537(7) 0.5618(2) 0.6298(3) 0.0757(9) Uani 1 1 d D . . . .
 H21A H -0.096200 0.541625 0.651242 0.114 Uiso 1 1 calc R U . . .
 H21B H 0.026441 0.559789 0.642886 0.114 Uiso 1 1 calc R U . . .
 H21C H -0.081181 0.589154 0.638180 0.114 Uiso 1 1 calc R U . . .
 C8B C 0.0916(7) 0.6120(3) 0.1204(3) 0.079(2) Uani 1 1 d . . . . .
 H8BA H 0.060285 0.602875 0.157206 0.118 Uiso 1 1 calc R U . . .
 H8BB H 0.170970 0.619355 0.128773 0.118 Uiso 1 1 calc R U . . .
 H8BC H 0.049488 0.635846 0.104772 0.118 Uiso 1 1 calc R U . . .
 C10A C 0.5936(7) 0.5806(3) 0.5184(4) 0.086(2) Uani 1 1 d . . . . .
 H10A H 0.603461 0.557874 0.546419 0.129 Uiso 1 1 calc R U . . .
 H10B H 0.620445 0.572621 0.479952 0.129 Uiso 1 1 calc R U . . .
 H10C H 0.637014 0.604149 0.534068 0.129 Uiso 1 1 calc R U . . .
 C21B C 0.6069(8) 0.5529(3) -0.0397(4) 0.091(2) Uani 1 1 d D . . . .
 H21D H 0.644786 0.532191 -0.062368 0.137 Uiso 1 1 calc R U . . .
 H21E H 0.528887 0.556015 -0.056211 0.137 Uiso 1 1 calc R U . . .
 H21F H 0.646519 0.578957 -0.042281 0.137 Uiso 1 1 calc R U . . .
 C18B C 0.6605(11) 0.4934(3) 0.1022(6) 0.131(5) Uani 1 1 d D . . . .
 H18B H 0.693780 0.468466 0.115493 0.157 Uiso 1 1 calc R U . . .
 C17B C 0.6131(9) 0.5196(3) 0.1437(5) 0.115(4) Uani 1 1 d D . . . .
 H17B H 0.616353 0.513463 0.184978 0.138 Uiso 1 1 calc R U . . .
 C19B C 0.6591(9) 0.5037(3) 0.0434(6) 0.110(3) Uani 1 1 d D . . . .
 H19B H 0.692621 0.486146 0.016226 0.132 Uiso 1 1 calc R U . . .
 C10B C -0.0487(8) 0.5648(4) 0.0623(4) 0.116(4) Uani 1 1 d . . . . .
 H10D H -0.077737 0.556164 0.099941 0.174 Uiso 1 1 calc R U . . .
 H10E H -0.091864 0.588288 0.046481 0.174 Uiso 1 1 calc R U . . .
 H10F H -0.056009 0.542325 0.033626 0.174 Uiso 1 1 calc R U . . .
 C12B C 0.0967(10) 0.6119(4) -0.2096(4) 0.128(4) Uani 1 1 d . . . . .
 H12G H 0.155775 0.591341 -0.212091 0.192 Uiso 1 1 calc R U . . .
 H12H H 0.044510 0.610476 -0.245246 0.192 Uiso 1 1 calc R U . . .
 H12I H 0.131046 0.639067 -0.206804 0.192 Uiso 1 1 calc R U . . .
 C14B C -0.0150(12) 0.5593(4) -0.1621(5) 0.151(6) Uani 1 1 d . . . . .
 H14G H 0.047925 0.540485 -0.165919 0.226 Uiso 1 1 calc R U . . .
 H14H H -0.055600 0.551705 -0.127430 0.226 Uiso 1 1 calc R U . . .
 H14I H -0.066358 0.558011 -0.198066 0.226 Uiso 1 1 calc R U . . .
 C13B C -0.0627(11) 0.6355(5) -0.1474(5) 0.150(5) Uani 1 1 d . . . . .
 H13G H -0.101783 0.629384 -0.111599 0.224 Uiso 1 1 calc R U . . .
 H13H H -0.029812 0.662801 -0.143997 0.224 Uiso 1 1 calc R U . . .
 H13I H -0.116347 0.634210 -0.182440 0.224 Uiso 1 1 calc R U . . .
 P1B P -0.2328(3) 0.73636(9) 0.29830(11) 0.1279(13) Uani 1 1 d G . . . .
 F4B F -0.2253(7) 0.68560(9) 0.2998(3) 0.306(6) Uani 1 1 d G . . . .
 F1B F -0.1458(6) 0.7374(3) 0.2437(2) 0.289(5) Uani 1 1 d G . . . .
 F2B F -0.2400(7) 0.78696(9) 0.2969(3) 0.265(5) Uani 1 1 d G . . . .
 F3B F -0.3197(6) 0.7354(3) 0.3529(3) 0.302(6) Uani 1 1 d G . . . .
 F5B F -0.3444(5) 0.7339(2) 0.2486(3) 0.264(5) Uani 1 1 d G . . . .
 F6B F -0.1210(5) 0.7389(2) 0.3479(3) 0.250(5) Uani 1 1 d G . . . .
 P1C P 0.7283(2) 0.45654(8) 0.70837(9) 0.1060(9) Uani 1 1 d G . . . .
 F5C F 0.6333(5) 0.42516(15) 0.6839(3) 0.246(6) Uani 1 1 d G . . . .
 F1C F 0.8078(5) 0.44114(19) 0.66015(19) 0.257(7) Uani 1 1 d G . . . .
 F4C F 0.7712(5) 0.42283(13) 0.75755(19) 0.204(4) Uani 1 1 d G . . . .
 F6C F 0.8177(4) 0.49029(15) 0.7337(2) 0.193(4) Uani 1 1 d G . . . .
 F3C F 0.6460(4) 0.47192(18) 0.75687(19) 0.194(4) Uani 1 1 d G . . . .
 F2C F 0.6807(4) 0.49131(13) 0.66240(18) 0.165(3) Uani 1 1 d G . . . .
 C12A C 0.4591(14) 0.6134(9) 0.7951(5) 0.124(5) Uani 0.5 1 d D . P C 1
 H12A H 0.418838 0.639367 0.796243 0.186 Uiso 0.5 1 calc R U P C 1
 H12B H 0.404948 0.590887 0.794607 0.186 Uiso 0.5 1 calc R U P C 1
 H12C H 0.512093 0.611044 0.830326 0.186 Uiso 0.5 1 calc R U P C 1
 C11A C 0.5242(6) 0.6116(2) 0.7388(3) 0.0696(19) Uani 1 1 d D . . . .
 C14A C 0.5858(18) 0.5705(4) 0.7388(8) 0.124(5) Uani 0.5 1 d D . P C 1
 H14A H 0.530908 0.548334 0.740020 0.186 Uiso 0.5 1 calc R U P C 1
 H14B H 0.626261 0.568140 0.702588 0.186 Uiso 0.5 1 calc R U P C 1
 H14C H 0.639588 0.568846 0.773792 0.186 Uiso 0.5 1 calc R U P C 1
 C13A C 0.6073(16) 0.6472(5) 0.7369(9) 0.124(5) Uani 0.5 1 d D . P C 1
 H13A H 0.565934 0.672991 0.736893 0.186 Uiso 0.5 1 calc R U P C 1
 H13B H 0.661272 0.646017 0.771857 0.186 Uiso 0.5 1 calc R U P C 1
 H13C H 0.647945 0.645311 0.700652 0.186 Uiso 0.5 1 calc R U P C 1
 C14C C 0.494(2) 0.5740(6) 0.7749(9) 0.152(7) Uani 0.5 1 d D . P C 2
 H14D H 0.412007 0.572895 0.777303 0.228 Uiso 0.5 1 calc R U P C 2
 H14E H 0.519158 0.549358 0.755296 0.228 Uiso 0.5 1 calc R U P C 2
 H14F H 0.530960 0.575835 0.815078 0.228 Uiso 0.5 1 calc R U P C 2
 C12C C 0.512(2) 0.6508(4) 0.7747(8) 0.152(7) Uani 0.5 1 d D . P C 2
 H12D H 0.531794 0.674303 0.750673 0.228 Uiso 0.5 1 calc R U P C 2
 H12E H 0.433886 0.653569 0.785277 0.228 Uiso 0.5 1 calc R U P C 2
 H12F H 0.562371 0.649722 0.811051 0.228 Uiso 0.5 1 calc R U P C 2
 C13C C 0.6504(9) 0.6172(11) 0.7314(10) 0.152(7) Uani 0.5 1 d D . P C 2
 H13D H 0.661930 0.641733 0.707888 0.228 Uiso 0.5 1 calc R U P C 2
 H13E H 0.690894 0.619887 0.770656 0.228 Uiso 0.5 1 calc R U P C 2
 H13F H 0.679093 0.593410 0.710874 0.228 Uiso 0.5 1 calc R U P C 2
 C35A C 0.1317(18) 0.7348(7) 0.6149(8) 0.0757(9) Uani 0.371(9) 1 d D . P A 2
 H35A H 0.141316 0.761201 0.634978 0.114 Uiso 0.371(9) 1 calc R U P A 2
 H35B H 0.062410 0.721854 0.626414 0.114 Uiso 0.371(9) 1 calc R U P A 2
 H35C H 0.196316 0.717292 0.626509 0.114 Uiso 0.371(9) 1 calc R U P A 2
 C1 C 0.1299(12) 0.7331(4) 0.5703(6) 0.0757(9) Uani 0.629(9) 1 d D . P A 1
 H1 H 0.136668 0.724249 0.610588 0.091 Uiso 0.629(9) 1 calc R U P A 1
 C2 C 0.1389(12) 0.7742(4) 0.5591(7) 0.0757(9) Uani 0.629(9) 1 d D . P A 1
 H2 H 0.150125 0.794109 0.589509 0.091 Uiso 0.629(9) 1 calc R U P A 1
 C3 C 0.1293(12) 0.7841(4) 0.4960(7) 0.0757(9) Uani 0.629(9) 1 d D . P A 1
 H3 H 0.137247 0.811779 0.484983 0.091 Uiso 0.629(9) 1 calc R U P A 1
 C4 C 0.1083(13) 0.7541(4) 0.4486(6) 0.0757(9) Uani 0.629(9) 1 d D . P A 1
 H4 H 0.099334 0.762412 0.408187 0.091 Uiso 0.629(9) 1 calc R U P A 1
 N3A N 0.1116(5) 0.7037(2) 0.5260(3) 0.0757(9) Uani 1 1 d D . . . .
 C34B C 0.4179(15) 0.7207(4) 0.0264(6) 0.0682(13) Uani 0.544(9) 1 d D . P B 1
 H34B H 0.414516 0.713344 -0.014467 0.082 Uiso 0.544(9) 1 calc R U P B 1
 C33B C 0.4059(13) 0.7610(4) 0.0425(7) 0.0682(13) Uani 0.544(9) 1 d D . P B 1
 H33B H 0.390162 0.781701 0.013573 0.082 Uiso 0.544(9) 1 calc R U P B 1
 C32B C 0.4179(13) 0.7699(4) 0.1031(7) 0.0682(13) Uani 0.544(9) 1 d D . P B 1
 H32B H 0.412687 0.797447 0.115519 0.082 Uiso 0.544(9) 1 calc R U P B 1
 C31B C 0.4375(14) 0.7397(3) 0.1464(7) 0.0682(13) Uani 0.544(9) 1 d D . P B 1
 H31B H 0.448973 0.747328 0.187040 0.082 Uiso 0.544(9) 1 calc R U P B 1
 C30B C 0.4406(6) 0.6966(2) 0.1305(4) 0.0682(13) Uani 1 1 d D . . . .
 N3B N 0.4349(4) 0.69073(17) 0.0699(3) 0.0618(14) Uani 1 1 d D . . . .
 N2B N 0.6498(5) 0.65374(16) 0.0410(2) 0.0571(13) Uani 1 1 d . . . . .
 C23B C 0.7015(5) 0.6594(2) 0.0974(3) 0.0585(16) Uani 1 1 d . . . . .
 C24B C 0.8019(8) 0.6825(3) 0.1038(5) 0.094(3) Uani 1 1 d . . . . .
 H24B H 0.837888 0.686179 0.142429 0.113 Uiso 1 1 calc R U . . .
 C25B C 0.8486(10) 0.6995(4) 0.0565(6) 0.125(4) Uani 1 1 d . . . . .
 H25B H 0.913549 0.716225 0.062096 0.151 Uiso 1 1 calc R U . . .
 C26B C 0.7992(9) 0.6917(3) -0.0004(5) 0.106(3) Uani 1 1 d . . . . .
 H26B H 0.834597 0.700945 -0.034368 0.127 Uiso 1 1 calc R U . . .
 C35B C 0.4196(15) 0.7237(6) -0.0190(8) 0.091(2) Uani 0.456(9) 1 d D . P B 2
 H35D H 0.408479 0.750255 -0.038437 0.137 Uiso 0.456(9) 1 calc R U P B 2
 H35E H 0.492036 0.712248 -0.028825 0.137 Uiso 0.456(9) 1 calc R U P B 2
 H35F H 0.358604 0.705241 -0.033107 0.137 Uiso 0.456(9) 1 calc R U P B 2
 C34A C 0.1247(13) 0.7408(5) 0.5515(8) 0.0757(9) Uani 0.371(9) 1 d D . P A 2
 C33A C 0.1351(19) 0.7794(5) 0.5282(11) 0.0757(9) Uani 0.371(9) 1 d D . P A 2
 H33A H 0.149837 0.802458 0.552932 0.091 Uiso 0.371(9) 1 calc R U P A 2
 C32A C 0.1221(19) 0.7827(5) 0.4635(11) 0.0757(9) Uani 0.371(9) 1 d D . P A 2
 H32A H 0.124065 0.808407 0.444385 0.091 Uiso 0.371(9) 1 calc R U P A 2
 C31A C 0.106(2) 0.7449(5) 0.4288(8) 0.0757(9) Uani 0.371(9) 1 d D . P A 2
 H31A H 0.099242 0.743995 0.386606 0.091 Uiso 0.371(9) 1 calc R U P A 2
 C30A C 0.1014(7) 0.7110(2) 0.4649(4) 0.0757(9) Uani 1 1 d D . . . .
 C31C C 0.4318(16) 0.7320(4) 0.1675(7) 0.0682(13) Uani 0.456(9) 1 d D . P B 2
 H31C H 0.431564 0.730990 0.209646 0.082 Uiso 0.456(9) 1 calc R U P B 2
 C32C C 0.4234(15) 0.7685(4) 0.1338(8) 0.0682(13) Uani 0.456(9) 1 d D . P B 2
 H32C H 0.426869 0.794145 0.153326 0.082 Uiso 0.456(9) 1 calc R U P B 2
 C33C C 0.4100(16) 0.7666(4) 0.0715(9) 0.0682(13) Uani 0.456(9) 1 d D . P B 2
 H33C H 0.395264 0.790385 0.048201 0.082 Uiso 0.456(9) 1 calc R U P B 2
 C34C C 0.4191(17) 0.7286(4) 0.0453(7) 0.0682(13) Uani 0.456(9) 1 d D . P B 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Co1A O2A 2.093(4) . ?
 Co1A O1A 2.000(4) . ?
 Co1A N1A 2.199(6) . ?
 Co1A N4A 2.123(5) . ?
 Co1A N2A 2.163(5) . ?
 Co1A N3A 2.209(6) . ?
 Co1B O2B 2.080(4) . ?
 Co1B O1B 2.016(4) . ?
 Co1B N1B 2.193(6) . ?
 Co1B N4B 2.122(5) . ?
 Co1B N3B 2.188(6) . ?
 Co1B N2B 2.159(5) . ?
 O2B C2B 1.280(6) . ?
 O2A C2A 1.273(7) . ?
 O1B C1B 1.274(7) . ?
 O1A C1A 1.299(7) . ?
 N1A C20A 1.313(9) . ?
 N1A C16A 1.357(8) . ?
 N1B C16B 1.327(8) . ?
 N1B C20B 1.341(9) . ?
 N4A C15A 1.528(9) . ?
 N4A C22A 1.466(9) . ?
 N4A C29A 1.476(9) . ?
 C1A C6A 1.396(8) . ?
 C1A C2A 1.454(8) . ?
 N4B C15B 1.472(9) . ?
 N4B C29B 1.473(9) . ?
 N4B C22B 1.467(9) . ?
 C6B H6B 0.9300 . ?
 C6B C1B 1.420(8) . ?
 C6B C5B 1.346(8) . ?
 C6A H6A 0.9300 . ?
 C6A C5A 1.366(9) . ?
 C1B C2B 1.487(8) . ?
 C2B C3B 1.432(8) . ?
 C5A C4A 1.444(9) . ?
 C5A C11A 1.522(8) . ?
 C3B C4B 1.358(8) . ?
 C3B C7B 1.516(8) . ?
 C5B C4B 1.439(8) . ?
 C5B C11B 1.542(9) . ?
 C2A C3A 1.430(8) . ?
 C3A C7A 1.548(9) . ?
 C3A C4A 1.353(8) . ?
 C4B H4B 0.9300 . ?
 C7A C8A 1.531(10) . ?
 C7A C9A 1.552(10) . ?
 C7A C10A 1.505(10) . ?
 C4A H4A 0.9300 . ?
 C27A H27A 0.9300 . ?
 C27A N2A 1.355(8) . ?
 C27A C26A 1.387(11) . ?
 C27A C28A 1.430(8) . ?
 N2A C23A 1.338(8) . ?
 C23A C24A 1.394(10) . ?
 C23A C22A 1.459(10) . ?
 C24A H24A 0.9300 . ?
 C24A C25A 1.334(13) . ?
 C25A H25A 0.9300 . ?
 C25A C26A 1.390(14) . ?
 C26A H26A 0.9300 . ?
 C20A C19A 1.446(11) . ?
 C20A C21A 1.430(8) . ?
 C16A C15A 1.488(11) . ?
 C16A C17A 1.360(10) . ?
 C15A H15A 0.9700 . ?
 C15A H15B 0.9700 . ?
 C11B C12B 1.515(12) . ?
 C11B C14B 1.540(12) . ?
 C11B C13B 1.509(13) . ?
 C7B C9B 1.559(11) . ?
 C7B C8B 1.522(10) . ?
 C7B C10B 1.576(11) . ?
 C27B H27B 0.9300 . ?
 C27B C28B 1.447(9) . ?
 C27B N2B 1.344(9) . ?
 C27B C26B 1.379(12) . ?
 C22A H22A 0.9700 . ?
 C22A H22B 0.9700 . ?
 C15B H15C 0.9700 . ?
 C15B H15D 0.9700 . ?
 C15B C16B 1.502(11) . ?
 C16B C17B 1.385(9) . ?
 C20B C21B 1.448(9) . ?
 C20B C19B 1.378(11) . ?
 C29B H29C 0.9700 . ?
 C29B H29D 0.9700 . ?
 C29B C30B 1.494(11) . ?
 C17A H17A 0.9300 . ?
 C17A C18A 1.425(12) . ?
 C28A H28A 0.9600 . ?
 C28A H28B 0.9600 . ?
 C28A H28C 0.9600 . ?
 C19A H19A 0.9300 . ?
 C19A C18A 1.384(11) . ?
 C22B H22C 0.9700 . ?
 C22B H22D 0.9700 . ?
 C22B C23B 1.477(10) . ?
 C8A H8AA 0.9600 . ?
 C8A H8AB 0.9600 . ?
 C8A H8AC 0.9600 . ?
 C18A H18A 0.9300 . ?
 C9A H9AA 0.9600 . ?
 C9A H9AB 0.9600 . ?
 C9A H9AC 0.9600 . ?
 C29A H29A 0.9700 . ?
 C29A H29B 0.9700 . ?
 C29A C30A 1.493(11) . ?
 C9B H9BA 0.9600 . ?
 C9B H9BB 0.9600 . ?
 C9B H9BC 0.9600 . ?
 C28B H28D 0.9600 . ?
 C28B H28E 0.9600 . ?
 C28B H28F 0.9600 . ?
 C21A H21A 0.9600 . ?
 C21A H21B 0.9600 . ?
 C21A H21C 0.9600 . ?
 C8B H8BA 0.9600 . ?
 C8B H8BB 0.9600 . ?
 C8B H8BC 0.9600 . ?
 C10A H10A 0.9600 . ?
 C10A H10B 0.9600 . ?
 C10A H10C 0.9600 . ?
 C21B H21D 0.9600 . ?
 C21B H21E 0.9600 . ?
 C21B H21F 0.9600 . ?
 C18B H18B 0.9300 . ?
 C18B C17B 1.388(13) . ?
 C18B C19B 1.337(13) . ?
 C17B H17B 0.9300 . ?
 C19B H19B 0.9300 . ?
 C10B H10D 0.9600 . ?
 C10B H10E 0.9600 . ?
 C10B H10F 0.9600 . ?
 C12B H12G 0.9600 . ?
 C12B H12H 0.9600 . ?
 C12B H12I 0.9600 . ?
 C14B H14G 0.9600 . ?
 C14B H14H 0.9600 . ?
 C14B H14I 0.9600 . ?
 C13B H13G 0.9600 . ?
 C13B H13H 0.9600 . ?
 C13B H13I 0.9600 . ?
 P1B F4B 1.6350 . ?
 P1B F1B 1.6305 . ?
 P1B F2B 1.6297 . ?
 P1B F3B 1.6308 . ?
 P1B F5B 1.6417 . ?
 P1B F6B 1.6417 . ?
 P1C F5C 1.5647 . ?
 P1C F1C 1.5427 . ?
 P1C F4C 1.5887 . ?
 P1C F6C 1.5785 . ?
 P1C F3C 1.5685 . ?
 P1C F2C 1.5828 . ?
 C12A H12A 0.9600 . ?
 C12A H12B 0.9600 . ?
 C12A H12C 0.9600 . ?
 C12A C11A 1.503(8) . ?
 C11A C14A 1.503(8) . ?
 C11A C13A 1.503(8) . ?
 C11A C14C 1.503(8) . ?
 C11A C12C 1.503(8) . ?
 C11A C13C 1.503(8) . ?
 C14A H14A 0.9600 . ?
 C14A H14B 0.9600 . ?
 C14A H14C 0.9600 . ?
 C13A H13A 0.9600 . ?
 C13A H13B 0.9600 . ?
 C13A H13C 0.9600 . ?
 C14C H14D 0.9600 . ?
 C14C H14E 0.9600 . ?
 C14C H14F 0.9600 . ?
 C12C H12D 0.9600 . ?
 C12C H12E 0.9600 . ?
 C12C H12F 0.9600 . ?
 C13C H13D 0.9600 . ?
 C13C H13E 0.9600 . ?
 C13C H13F 0.9600 . ?
 C35A H35A 0.9600 . ?
 C35A H35B 0.9600 . ?
 C35A H35C 0.9600 . ?
 C35A C34A 1.408(16) . ?
 C1 H1 0.9300 . ?
 C1 C2 1.352(15) . ?
 C1 N3A 1.366(12) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.423(14) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.430(14) . ?
 C4 H4 0.9300 . ?
 C4 C30A 1.436(14) . ?
 N3A C34A 1.325(16) . ?
 N3A C30A 1.365(9) . ?
 C34B H34B 0.9300 . ?
 C34B C33B 1.356(14) . ?
 C34B N3B 1.364(12) . ?
 C33B H33B 0.9300 . ?
 C33B C32B 1.366(14) . ?
 C32B H32B 0.9300 . ?
 C32B C31B 1.370(14) . ?
 C31B H31B 0.9300 . ?
 C31B C30B 1.431(12) . ?
 C30B N3B 1.347(8) . ?
 C30B C31C 1.409(13) . ?
 N3B C34C 1.342(13) . ?
 N2B C23B 1.356(8) . ?
 C23B C24B 1.384(11) . ?
 C24B H24B 0.9300 . ?
 C24B C25B 1.329(14) . ?
 C25B H25B 0.9300 . ?
 C25B C26B 1.366(15) . ?
 C26B H26B 0.9300 . ?
 C35B H35D 0.9600 . ?
 C35B H35E 0.9600 . ?
 C35B H35F 0.9600 . ?
 C35B C34C 1.430(16) . ?
 C34A C33A 1.350(18) . ?
 C33A H33A 0.9300 . ?
 C33A C32A 1.429(17) . ?
 C32A H32A 0.9300 . ?
 C32A C31A 1.440(17) . ?
 C31A H31A 0.9300 . ?
 C31A C30A 1.354(15) . ?
 C31C H31C 0.9300 . ?
 C31C C32C 1.391(15) . ?
 C32C H32C 0.9300 . ?
 C32C C33C 1.372(15) . ?
 C33C H33C 0.9300 . ?
 C33C C34C 1.359(15) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O2A Co1A N1A 93.45(19) . . ?
 O2A Co1A N4A 92.05(19) . . ?
 O2A Co1A N2A 172.21(18) . . ?
 O2A Co1A N3A 91.9(2) . . ?
 O1A Co1A O2A 79.07(17) . . ?
 O1A Co1A N1A 108.27(19) . . ?
 O1A Co1A N4A 169.4(2) . . ?
 O1A Co1A N2A 107.08(19) . . ?
 O1A Co1A N3A 96.6(2) . . ?
 N1A Co1A N3A 155.1(2) . . ?
 N4A Co1A N1A 77.8(2) . . ?
 N4A Co1A N2A 81.3(2) . . ?
 N4A Co1A N3A 77.7(2) . . ?
 N2A Co1A N1A 89.2(2) . . ?
 N2A Co1A N3A 82.7(2) . . ?
 O2B Co1B N1B 91.0(2) . . ?
 O2B Co1B N4B 90.73(19) . . ?
 O2B Co1B N3B 92.79(19) . . ?
 O2B Co1B N2B 172.27(18) . . ?
 O1B Co1B O2B 79.35(16) . . ?
 O1B Co1B N1B 106.82(19) . . ?
 O1B Co1B N4B 169.2(2) . . ?
 O1B Co1B N3B 97.5(2) . . ?
 O1B Co1B N2B 107.67(19) . . ?
 N4B Co1B N1B 77.3(2) . . ?
 N4B Co1B N3B 78.7(2) . . ?
 N4B Co1B N2B 82.0(2) . . ?
 N3B Co1B N1B 155.7(2) . . ?
 N2B Co1B N1B 90.0(2) . . ?
 N2B Co1B N3B 83.19(19) . . ?
 C2B O2B Co1B 113.2(4) . . ?
 C2A O2A Co1A 112.8(3) . . ?
 C1B O1B Co1B 114.7(4) . . ?
 C1A O1A Co1A 114.8(4) . . ?
 C20A N1A Co1A 129.6(5) . . ?
 C20A N1A C16A 118.0(6) . . ?
 C16A N1A Co1A 111.2(4) . . ?
 C16B N1B Co1B 110.8(5) . . ?
 C16B N1B C20B 119.3(6) . . ?
 C20B N1B Co1B 129.7(5) . . ?
 C15A N4A Co1A 104.3(4) . . ?
 C22A N4A Co1A 109.7(4) . . ?
 C22A N4A C15A 111.0(6) . . ?
 C22A N4A C29A 113.6(6) . . ?
 C29A N4A Co1A 107.6(4) . . ?
 C29A N4A C15A 110.1(6) . . ?
 O1A C1A C6A 123.0(5) . . ?
 O1A C1A C2A 116.7(5) . . ?
 C6A C1A C2A 120.3(5) . . ?
 C15B N4B Co1B 105.1(4) . . ?
 C15B N4B C29B 110.5(6) . . ?
 C29B N4B Co1B 107.2(4) . . ?
 C22B N4B Co1B 109.5(4) . . ?
 C22B N4B C15B 111.7(6) . . ?
 C22B N4B C29B 112.5(6) . . ?
 C1B C6B H6B 119.7 . . ?
 C5B C6B H6B 119.7 . . ?
 C5B C6B C1B 120.6(5) . . ?
 C1A C6A H6A 119.5 . . ?
 C5A C6A C1A 121.0(6) . . ?
 C5A C6A H6A 119.5 . . ?
 O1B C1B C6B 124.0(5) . . ?
 O1B C1B C2B 117.0(5) . . ?
 C6B C1B C2B 119.0(5) . . ?
 O2B C2B C1B 115.4(5) . . ?
 O2B C2B C3B 125.3(5) . . ?
 C3B C2B C1B 119.3(5) . . ?
 C6A C5A C4A 117.9(5) . . ?
 C6A C5A C11A 122.8(6) . . ?
 C4A C5A C11A 119.3(6) . . ?
 C2B C3B C7B 119.3(5) . . ?
 C4B C3B C2B 116.9(5) . . ?
 C4B C3B C7B 123.7(6) . . ?
 C6B C5B C4B 119.4(6) . . ?
 C6B C5B C11B 122.6(5) . . ?
 C4B C5B C11B 118.0(6) . . ?
 O2A C2A C1A 116.5(5) . . ?
 O2A C2A C3A 124.9(5) . . ?
 C3A C2A C1A 118.6(5) . . ?
 C2A C3A C7A 120.7(5) . . ?
 C4A C3A C2A 118.0(5) . . ?
 C4A C3A C7A 121.3(6) . . ?
 C3B C4B C5B 124.8(6) . . ?
 C3B C4B H4B 117.6 . . ?
 C5B C4B H4B 117.6 . . ?
 C3A C7A C9A 107.3(6) . . ?
 C8A C7A C3A 109.7(5) . . ?
 C8A C7A C9A 109.7(6) . . ?
 C10A C7A C3A 112.3(6) . . ?
 C10A C7A C8A 109.3(6) . . ?
 C10A C7A C9A 108.5(6) . . ?
 C5A C4A H4A 117.9 . . ?
 C3A C4A C5A 124.1(6) . . ?
 C3A C4A H4A 117.9 . . ?
 N2A C27A H27A 120.3 . . ?
 N2A C27A C26A 119.4(7) . . ?
 N2A C27A C28A 121.3(8) . . ?
 C26A C27A H27A 120.3 . . ?
 C26A C27A C28A 119.3(8) . . ?
 C27A N2A Co1A 127.9(5) . . ?
 C23A N2A Co1A 110.8(4) . . ?
 C23A N2A C27A 120.6(6) . . ?
 N2A C23A C24A 120.8(7) . . ?
 N2A C23A C22A 120.2(6) . . ?
 C24A C23A C22A 119.0(7) . . ?
 C23A C24A H24A 120.2 . . ?
 C25A C24A C23A 119.6(9) . . ?
 C25A C24A H24A 120.2 . . ?
 C24A C25A H25A 120.0 . . ?
 C24A C25A C26A 120.1(9) . . ?
 C26A C25A H25A 120.0 . . ?
 C27A C26A C25A 119.5(8) . . ?
 C27A C26A H26A 120.2 . . ?
 C25A C26A H26A 120.2 . . ?
 N1A C20A C19A 122.0(7) . . ?
 N1A C20A C21A 118.4(7) . . ?
 C21A C20A C19A 119.6(8) . . ?
 N1A C16A C15A 115.9(6) . . ?
 N1A C16A C17A 125.7(8) . . ?
 C17A C16A C15A 118.4(7) . . ?
 N4A C15A H15A 110.3 . . ?
 N4A C15A H15B 110.3 . . ?
 C16A C15A N4A 107.1(6) . . ?
 C16A C15A H15A 110.3 . . ?
 C16A C15A H15B 110.3 . . ?
 H15A C15A H15B 108.6 . . ?
 C12B C11B C5B 110.9(7) . . ?
 C12B C11B C14B 104.7(8) . . ?
 C14B C11B C5B 108.0(6) . . ?
 C13B C11B C5B 108.7(6) . . ?
 C13B C11B C12B 111.9(9) . . ?
 C13B C11B C14B 112.5(10) . . ?
 C3B C7B C9B 108.9(6) . . ?
 C3B C7B C8B 110.4(6) . . ?
 C3B C7B C10B 111.0(6) . . ?
 C9B C7B C10B 108.2(7) . . ?
 C8B C7B C9B 109.9(6) . . ?
 C8B C7B C10B 108.5(7) . . ?
 N2B C27B H27B 119.7 . . ?
 N2B C27B C28B 120.5(9) . . ?
 N2B C27B C26B 120.5(8) . . ?
 C26B C27B H27B 119.7 . . ?
 C26B C27B C28B 119.0(10) . . ?
 N4A C22A H22A 108.5 . . ?
 N4A C22A H22B 108.5 . . ?
 C23A C22A N4A 115.1(6) . . ?
 C23A C22A H22A 108.5 . . ?
 C23A C22A H22B 108.5 . . ?
 H22A C22A H22B 107.5 . . ?
 N4B C15B H15C 110.0 . . ?
 N4B C15B H15D 110.0 . . ?
 N4B C15B C16B 108.6(6) . . ?
 H15C C15B H15D 108.4 . . ?
 C16B C15B H15C 110.0 . . ?
 C16B C15B H15D 110.0 . . ?
 N1B C16B C15B 117.1(6) . . ?
 N1B C16B C17B 122.9(8) . . ?
 C17B C16B C15B 120.0(8) . . ?
 N1B C20B C21B 117.8(7) . . ?
 N1B C20B C19B 120.6(8) . . ?
 C19B C20B C21B 121.5(8) . . ?
 N4B C29B H29C 109.5 . . ?
 N4B C29B H29D 109.5 . . ?
 N4B C29B C30B 110.6(6) . . ?
 H29C C29B H29D 108.1 . . ?
 C30B C29B H29C 109.5 . . ?
 C30B C29B H29D 109.5 . . ?
 C16A C17A H17A 121.6 . . ?
 C16A C17A C18A 116.8(8) . . ?
 C18A C17A H17A 121.6 . . ?
 C27A C28A H28A 109.5 . . ?
 C27A C28A H28B 109.5 . . ?
 C27A C28A H28C 109.5 . . ?
 H28A C28A H28B 109.5 . . ?
 H28A C28A H28C 109.5 . . ?
 H28B C28A H28C 109.5 . . ?
 C20A C19A H19A 120.9 . . ?
 C18A C19A C20A 118.2(8) . . ?
 C18A C19A H19A 120.9 . . ?
 N4B C22B H22C 108.5 . . ?
 N4B C22B H22D 108.5 . . ?
 N4B C22B C23B 115.1(6) . . ?
 H22C C22B H22D 107.5 . . ?
 C23B C22B H22C 108.5 . . ?
 C23B C22B H22D 108.5 . . ?
 C7A C8A H8AA 109.5 . . ?
 C7A C8A H8AB 109.5 . . ?
 C7A C8A H8AC 109.5 . . ?
 H8AA C8A H8AB 109.5 . . ?
 H8AA C8A H8AC 109.5 . . ?
 H8AB C8A H8AC 109.5 . . ?
 C17A C18A H18A 120.4 . . ?
 C19A C18A C17A 119.3(8) . . ?
 C19A C18A H18A 120.4 . . ?
 C7A C9A H9AA 109.5 . . ?
 C7A C9A H9AB 109.5 . . ?
 C7A C9A H9AC 109.5 . . ?
 H9AA C9A H9AB 109.5 . . ?
 H9AA C9A H9AC 109.5 . . ?
 H9AB C9A H9AC 109.5 . . ?
 N4A C29A H29A 109.9 . . ?
 N4A C29A H29B 109.9 . . ?
 N4A C29A C30A 109.0(6) . . ?
 H29A C29A H29B 108.3 . . ?
 C30A C29A H29A 109.9 . . ?
 C30A C29A H29B 109.9 . . ?
 C7B C9B H9BA 109.5 . . ?
 C7B C9B H9BB 109.5 . . ?
 C7B C9B H9BC 109.5 . . ?
 H9BA C9B H9BB 109.5 . . ?
 H9BA C9B H9BC 109.5 . . ?
 H9BB C9B H9BC 109.5 . . ?
 C27B C28B H28D 109.5 . . ?
 C27B C28B H28E 109.5 . . ?
 C27B C28B H28F 109.5 . . ?
 H28D C28B H28E 109.5 . . ?
 H28D C28B H28F 109.5 . . ?
 H28E C28B H28F 109.5 . . ?
 C20A C21A H21A 109.5 . . ?
 C20A C21A H21B 109.5 . . ?
 C20A C21A H21C 109.5 . . ?
 H21A C21A H21B 109.5 . . ?
 H21A C21A H21C 109.5 . . ?
 H21B C21A H21C 109.5 . . ?
 C7B C8B H8BA 109.5 . . ?
 C7B C8B H8BB 109.5 . . ?
 C7B C8B H8BC 109.5 . . ?
 H8BA C8B H8BB 109.5 . . ?
 H8BA C8B H8BC 109.5 . . ?
 H8BB C8B H8BC 109.5 . . ?
 C7A C10A H10A 109.5 . . ?
 C7A C10A H10B 109.5 . . ?
 C7A C10A H10C 109.5 . . ?
 H10A C10A H10B 109.5 . . ?
 H10A C10A H10C 109.5 . . ?
 H10B C10A H10C 109.5 . . ?
 C20B C21B H21D 109.5 . . ?
 C20B C21B H21E 109.5 . . ?
 C20B C21B H21F 109.5 . . ?
 H21D C21B H21E 109.5 . . ?
 H21D C21B H21F 109.5 . . ?
 H21E C21B H21F 109.5 . . ?
 C17B C18B H18B 119.6 . . ?
 C19B C18B H18B 119.6 . . ?
 C19B C18B C17B 120.9(9) . . ?
 C16B C17B C18B 116.4(9) . . ?
 C16B C17B H17B 121.8 . . ?
 C18B C17B H17B 121.8 . . ?
 C20B C19B H19B 120.1 . . ?
 C18B C19B C20B 119.8(10) . . ?
 C18B C19B H19B 120.1 . . ?
 C7B C10B H10D 109.5 . . ?
 C7B C10B H10E 109.5 . . ?
 C7B C10B H10F 109.5 . . ?
 H10D C10B H10E 109.5 . . ?
 H10D C10B H10F 109.5 . . ?
 H10E C10B H10F 109.5 . . ?
 C11B C12B H12G 109.5 . . ?
 C11B C12B H12H 109.5 . . ?
 C11B C12B H12I 109.5 . . ?
 H12G C12B H12H 109.5 . . ?
 H12G C12B H12I 109.5 . . ?
 H12H C12B H12I 109.5 . . ?
 C11B C14B H14G 109.5 . . ?
 C11B C14B H14H 109.5 . . ?
 C11B C14B H14I 109.5 . . ?
 H14G C14B H14H 109.5 . . ?
 H14G C14B H14I 109.5 . . ?
 H14H C14B H14I 109.5 . . ?
 C11B C13B H13G 109.5 . . ?
 C11B C13B H13H 109.5 . . ?
 C11B C13B H13I 109.5 . . ?
 H13G C13B H13H 109.5 . . ?
 H13G C13B H13I 109.5 . . ?
 H13H C13B H13I 109.5 . . ?
 F4B P1B F5B 90.2 . . ?
 F4B P1B F6B 89.9 . . ?
 F1B P1B F4B 90.0 . . ?
 F1B P1B F3B 180.0 . . ?
 F1B P1B F5B 90.7 . . ?
 F1B P1B F6B 89.2 . . ?
 F2B P1B F4B 179.9 . . ?
 F2B P1B F1B 90.1 . . ?
 F2B P1B F3B 89.9 . . ?
 F2B P1B F5B 89.9 . . ?
 F2B P1B F6B 90.0 . . ?
 F3B P1B F4B 90.1 . . ?
 F3B P1B F5B 89.3 . . ?
 F3B P1B F6B 90.8 . . ?
 F5B P1B F6B 179.9 . . ?
 F5C P1C F4C 88.6 . . ?
 F5C P1C F6C 176.3 . . ?
 F5C P1C F3C 89.2 . . ?
 F5C P1C F2C 91.6 . . ?
 F1C P1C F5C 90.1 . . ?
 F1C P1C F4C 94.4 . . ?
 F1C P1C F6C 92.9 . . ?
 F1C P1C F3C 179.2 . . ?
 F1C P1C F2C 89.1 . . ?
 F6C P1C F4C 93.5 . . ?
 F6C P1C F2C 86.1 . . ?
 F3C P1C F4C 85.8 . . ?
 F3C P1C F6C 87.8 . . ?
 F3C P1C F2C 90.6 . . ?
 F2C P1C F4C 176.4 . . ?
 H12A C12A H12B 109.5 . . ?
 H12A C12A H12C 109.5 . . ?
 H12B C12A H12C 109.5 . . ?
 C11A C12A H12A 109.5 . . ?
 C11A C12A H12B 109.5 . . ?
 C11A C12A H12C 109.5 . . ?
 C12A C11A C5A 110.7(8) . . ?
 C14A C11A C5A 108.2(8) . . ?
 C14A C11A C12A 107.7(13) . . ?
 C14A C11A C13A 111.1(13) . . ?
 C13A C11A C5A 108.0(8) . . ?
 C13A C11A C12A 111.0(14) . . ?
 C14C C11A C5A 108.4(8) . . ?
 C14C C11A C12C 111.1(14) . . ?
 C14C C11A C13C 115.1(15) . . ?
 C12C C11A C5A 108.5(8) . . ?
 C13C C11A C5A 117.8(9) . . ?
 C13C C11A C12C 95.1(16) . . ?
 C11A C14A H14A 109.5 . . ?
 C11A C14A H14B 109.5 . . ?
 C11A C14A H14C 109.5 . . ?
 H14A C14A H14B 109.5 . . ?
 H14A C14A H14C 109.5 . . ?
 H14B C14A H14C 109.5 . . ?
 C11A C13A H13A 109.5 . . ?
 C11A C13A H13B 109.5 . . ?
 C11A C13A H13C 109.5 . . ?
 H13A C13A H13B 109.5 . . ?
 H13A C13A H13C 109.5 . . ?
 H13B C13A H13C 109.5 . . ?
 C11A C14C H14D 109.5 . . ?
 C11A C14C H14E 109.5 . . ?
 C11A C14C H14F 109.5 . . ?
 H14D C14C H14E 109.5 . . ?
 H14D C14C H14F 109.5 . . ?
 H14E C14C H14F 109.5 . . ?
 C11A C12C H12D 109.5 . . ?
 C11A C12C H12E 109.5 . . ?
 C11A C12C H12F 109.5 . . ?
 H12D C12C H12E 109.5 . . ?
 H12D C12C H12F 109.5 . . ?
 H12E C12C H12F 109.5 . . ?
 C11A C13C H13D 109.5 . . ?
 C11A C13C H13E 109.5 . . ?
 C11A C13C H13F 109.5 . . ?
 H13D C13C H13E 109.5 . . ?
 H13D C13C H13F 109.5 . . ?
 H13E C13C H13F 109.5 . . ?
 H35A C35A H35B 109.5 . . ?
 H35A C35A H35C 109.5 . . ?
 H35B C35A H35C 109.5 . . ?
 C34A C35A H35A 109.5 . . ?
 C34A C35A H35B 109.5 . . ?
 C34A C35A H35C 109.5 . . ?
 C2 C1 H1 118.1 . . ?
 C2 C1 N3A 123.7(12) . . ?
 N3A C1 H1 118.1 . . ?
 C1 C2 H2 123.3 . . ?
 C1 C2 C3 113.4(12) . . ?
 C3 C2 H2 123.3 . . ?
 C2 C3 H3 117.9 . . ?
 C2 C3 C4 124.2(12) . . ?
 C4 C3 H3 117.9 . . ?
 C3 C4 H4 120.7 . . ?
 C3 C4 C30A 118.5(11) . . ?
 C30A C4 H4 120.7 . . ?
 C1 N3A Co1A 122.0(7) . . ?
 C34A N3A Co1A 141.6(9) . . ?
 C34A N3A C30A 105.3(9) . . ?
 C30A N3A Co1A 111.5(5) . . ?
 C30A N3A C1 125.9(8) . . ?
 C33B C34B H34B 119.9 . . ?
 C33B C34B N3B 120.3(12) . . ?
 N3B C34B H34B 119.9 . . ?
 C34B C33B H33B 121.6 . . ?
 C34B C33B C32B 116.8(12) . . ?
 C32B C33B H33B 121.6 . . ?
 C33B C32B H32B 118.8 . . ?
 C33B C32B C31B 122.3(12) . . ?
 C31B C32B H32B 118.8 . . ?
 C32B C31B H31B 119.3 . . ?
 C32B C31B C30B 121.5(12) . . ?
 C30B C31B H31B 119.3 . . ?
 C31B C30B C29B 131.5(9) . . ?
 N3B C30B C29B 116.1(6) . . ?
 N3B C30B C31B 112.2(9) . . ?
 N3B C30B C31C 133.5(9) . . ?
 C31C C30B C29B 110.4(9) . . ?
 C34B N3B Co1B 121.2(7) . . ?
 C30B N3B Co1B 111.9(4) . . ?
 C30B N3B C34B 126.5(8) . . ?
 C34C N3B Co1B 141.4(8) . . ?
 C34C N3B C30B 105.7(8) . . ?
 C27B N2B Co1B 128.7(5) . . ?
 C27B N2B C23B 119.8(6) . . ?
 C23B N2B Co1B 110.5(4) . . ?
 N2B C23B C22B 119.4(6) . . ?
 N2B C23B C24B 118.8(7) . . ?
 C24B C23B C22B 121.8(7) . . ?
 C23B C24B H24B 118.9 . . ?
 C25B C24B C23B 122.2(10) . . ?
 C25B C24B H24B 118.9 . . ?
 C24B C25B H25B 120.7 . . ?
 C24B C25B C26B 118.5(10) . . ?
 C26B C25B H25B 120.7 . . ?
 C27B C26B H26B 120.1 . . ?
 C25B C26B C27B 119.9(9) . . ?
 C25B C26B H26B 120.1 . . ?
 H35D C35B H35E 109.5 . . ?
 H35D C35B H35F 109.5 . . ?
 H35E C35B H35F 109.5 . . ?
 C34C C35B H35D 109.5 . . ?
 C34C C35B H35E 109.5 . . ?
 C34C C35B H35F 109.5 . . ?
 N3A C34A C35A 107.2(15) . . ?
 N3A C34A C33A 132.6(17) . . ?
 C33A C34A C35A 120.2(17) . . ?
 C34A C33A H33A 121.9 . . ?
 C34A C33A C32A 116.3(16) . . ?
 C32A C33A H33A 121.9 . . ?
 C33A C32A H32A 121.0 . . ?
 C33A C32A C31A 117.9(14) . . ?
 C31A C32A H32A 121.0 . . ?
 C32A C31A H31A 123.9 . . ?
 C30A C31A C32A 112.1(14) . . ?
 C30A C31A H31A 123.9 . . ?
 C4 C30A C29A 130.0(8) . . ?
 N3A C30A C29A 115.8(6) . . ?
 N3A C30A C4 114.3(8) . . ?
 C31A C30A C29A 108.5(10) . . ?
 C31A C30A N3A 135.7(11) . . ?
 C30B C31C H31C 123.9 . . ?
 C32C C31C C30B 112.2(12) . . ?
 C32C C31C H31C 123.9 . . ?
 C31C C32C H32C 120.1 . . ?
 C33C C32C C31C 119.8(12) . . ?
 C33C C32C H32C 120.1 . . ?
 C32C C33C H33C 121.3 . . ?
 C34C C33C C32C 117.3(14) . . ?
 C34C C33C H33C 121.3 . . ?
 N3B C34C C35B 106.9(13) . . ?
 N3B C34C C33C 131.1(14) . . ?
 C33C C34C C35B 121.9(15) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Co1A O2A C2A C1A 3.4(6) . . . . ?
 Co1A O2A C2A C3A -176.7(4) . . . . ?
 Co1A O1A C1A C6A 176.1(4) . . . . ?
 Co1A O1A C1A C2A -2.6(6) . . . . ?
 Co1A N1A C20A C19A 168.0(5) . . . . ?
 Co1A N1A C20A C21A -13.5(11) . . . . ?
 Co1A N1A C16A C15A 10.1(8) . . . . ?
 Co1A N1A C16A C17A -169.4(7) . . . . ?
 Co1A N4A C15A C16A 51.9(6) . . . . ?
 Co1A N4A C22A C23A 16.5(8) . . . . ?
 Co1A N4A C29A C30A -46.6(7) . . . . ?
 Co1A N2A C23A C24A -169.6(6) . . . . ?
 Co1A N2A C23A C22A 11.6(7) . . . . ?
 Co1A N3A C34A C35A 15.4(14) . . . . ?
 Co1A N3A C34A C33A -167.0(13) . . . . ?
 Co1A N3A C30A C29A -11.5(8) . . . . ?
 Co1A N3A C30A C4 168.9(8) . . . . ?
 Co1A N3A C30A C31A 171.4(17) . . . . ?
 Co1B O2B C2B C1B 2.5(6) . . . . ?
 Co1B O2B C2B C3B -175.8(5) . . . . ?
 Co1B O1B C1B C6B 175.0(4) . . . . ?
 Co1B O1B C1B C2B -4.7(6) . . . . ?
 Co1B N1B C16B C15B 1.9(8) . . . . ?
 Co1B N1B C16B C17B -174.8(7) . . . . ?
 Co1B N1B C20B C21B -3.7(11) . . . . ?
 Co1B N1B C20B C19B 175.3(6) . . . . ?
 Co1B N4B C15B C16B 48.7(6) . . . . ?
 Co1B N4B C29B C30B -42.9(7) . . . . ?
 Co1B N4B C22B C23B 18.2(7) . . . . ?
 Co1B N3B C34C C35B 10(2) . . . . ?
 Co1B N3B C34C C33C -166.3(14) . . . . ?
 Co1B N2B C23B C22B 13.5(7) . . . . ?
 Co1B N2B C23B C24B -169.3(6) . . . . ?
 O2B C2B C3B C4B 179.8(6) . . . . ?
 O2B C2B C3B C7B -2.2(9) . . . . ?
 O2A C2A C3A C7A -0.3(9) . . . . ?
 O2A C2A C3A C4A -179.4(5) . . . . ?
 O1B C1B C2B O2B 1.4(8) . . . . ?
 O1B C1B C2B C3B 179.9(5) . . . . ?
 O1A C1A C6A C5A 179.8(6) . . . . ?
 O1A C1A C2A O2A -0.7(8) . . . . ?
 O1A C1A C2A C3A 179.4(5) . . . . ?
 N1A C20A C19A C18A -1.7(12) . . . . ?
 N1A C16A C15A N4A -42.0(8) . . . . ?
 N1A C16A C17A C18A -0.6(13) . . . . ?
 N1B C16B C17B C18B -2.4(14) . . . . ?
 N1B C20B C19B C18B -0.6(16) . . . . ?
 N4A C29A C30A C4 -141.3(11) . . . . ?
 N4A C29A C30A N3A 39.2(9) . . . . ?
 N4A C29A C30A C31A -143.0(13) . . . . ?
 C1A C6A C5A C4A 1.2(9) . . . . ?
 C1A C6A C5A C11A -178.6(5) . . . . ?
 C1A C2A C3A C7A 179.7(5) . . . . ?
 C1A C2A C3A C4A 0.5(8) . . . . ?
 N4B C15B C16B N1B -34.7(9) . . . . ?
 N4B C15B C16B C17B 142.1(8) . . . . ?
 N4B C29B C30B C31B -139.5(11) . . . . ?
 N4B C29B C30B N3B 36.5(9) . . . . ?
 N4B C29B C30B C31C -145.4(10) . . . . ?
 N4B C22B C23B N2B -22.2(9) . . . . ?
 N4B C22B C23B C24B 160.7(7) . . . . ?
 C6B C1B C2B O2B -178.3(5) . . . . ?
 C6B C1B C2B C3B 0.2(8) . . . . ?
 C6B C5B C4B C3B 1.9(10) . . . . ?
 C6B C5B C11B C12B 7.8(10) . . . . ?
 C6B C5B C11B C14B 122.0(9) . . . . ?
 C6B C5B C11B C13B -115.6(9) . . . . ?
 C6A C1A C2A O2A -179.4(5) . . . . ?
 C6A C1A C2A C3A 0.7(8) . . . . ?
 C6A C5A C4A C3A 0.2(9) . . . . ?
 C6A C5A C11A C12A 13.8(15) . . . . ?
 C6A C5A C11A C14A 131.6(12) . . . . ?
 C6A C5A C11A C13A -108.0(12) . . . . ?
 C6A C5A C11A C14C 73.5(14) . . . . ?
 C6A C5A C11A C12C -47.3(13) . . . . ?
 C6A C5A C11A C13C -153.6(16) . . . . ?
 C1B C6B C5B C4B 0.0(9) . . . . ?
 C1B C6B C5B C11B -178.4(6) . . . . ?
 C1B C2B C3B C4B 1.5(8) . . . . ?
 C1B C2B C3B C7B 179.5(5) . . . . ?
 C2B C3B C4B C5B -2.5(10) . . . . ?
 C2B C3B C7B C9B -59.9(8) . . . . ?
 C2B C3B C7B C8B 60.8(8) . . . . ?
 C2B C3B C7B C10B -179.0(7) . . . . ?
 C5B C6B C1B O1B 179.4(6) . . . . ?
 C5B C6B C1B C2B -0.9(8) . . . . ?
 C2A C1A C6A C5A -1.6(9) . . . . ?
 C2A C3A C7A C8A 58.5(8) . . . . ?
 C2A C3A C7A C9A -60.6(7) . . . . ?
 C2A C3A C7A C10A -179.7(6) . . . . ?
 C2A C3A C4A C5A -1.0(9) . . . . ?
 C4B C3B C7B C9B 118.0(7) . . . . ?
 C4B C3B C7B C8B -121.3(7) . . . . ?
 C4B C3B C7B C10B -1.1(10) . . . . ?
 C4B C5B C11B C12B -170.7(7) . . . . ?
 C4B C5B C11B C14B -56.4(10) . . . . ?
 C4B C5B C11B C13B 66.0(9) . . . . ?
 C7A C3A C4A C5A 179.9(6) . . . . ?
 C4A C5A C11A C12A -165.9(13) . . . . ?
 C4A C5A C11A C14A -48.1(12) . . . . ?
 C4A C5A C11A C13A 72.3(12) . . . . ?
 C4A C5A C11A C14C -106.2(13) . . . . ?
 C4A C5A C11A C12C 133.0(11) . . . . ?
 C4A C5A C11A C13C 26.7(17) . . . . ?
 C4A C3A C7A C8A -122.4(7) . . . . ?
 C4A C3A C7A C9A 118.5(6) . . . . ?
 C4A C3A C7A C10A -0.6(9) . . . . ?
 C27A N2A C23A C24A 1.9(10) . . . . ?
 C27A N2A C23A C22A -176.9(6) . . . . ?
 N2A C27A C26A C25A 0.0(13) . . . . ?
 N2A C23A C24A C25A -2.3(13) . . . . ?
 N2A C23A C22A N4A -19.7(10) . . . . ?
 C23A C24A C25A C26A 1.5(16) . . . . ?
 C24A C23A C22A N4A 161.5(7) . . . . ?
 C24A C25A C26A C27A -0.3(16) . . . . ?
 C26A C27A N2A Co1A 169.2(6) . . . . ?
 C26A C27A N2A C23A -0.8(10) . . . . ?
 C20A N1A C16A C15A 178.3(7) . . . . ?
 C20A N1A C16A C17A -1.2(11) . . . . ?
 C20A C19A C18A C17A -0.1(13) . . . . ?
 C16A N1A C20A C19A 2.3(11) . . . . ?
 C16A N1A C20A C21A -179.2(6) . . . . ?
 C16A C17A C18A C19A 1.1(14) . . . . ?
 C15A N4A C22A C23A 131.3(7) . . . . ?
 C15A N4A C29A C30A -159.7(6) . . . . ?
 C15A C16A C17A C18A 180.0(8) . . . . ?
 C11B C5B C4B C3B -179.6(6) . . . . ?
 C7B C3B C4B C5B 179.5(6) . . . . ?
 C27B N2B C23B C22B -176.9(6) . . . . ?
 C27B N2B C23B C24B 0.3(10) . . . . ?
 C22A N4A C15A C16A -66.2(7) . . . . ?
 C22A N4A C29A C30A 75.0(7) . . . . ?
 C22A C23A C24A C25A 176.5(9) . . . . ?
 C15B N4B C29B C30B -156.9(6) . . . . ?
 C15B N4B C22B C23B 134.2(6) . . . . ?
 C15B C16B C17B C18B -179.0(9) . . . . ?
 C16B N1B C20B C21B -178.0(7) . . . . ?
 C16B N1B C20B C19B 1.0(12) . . . . ?
 C20B N1B C16B C15B 177.3(7) . . . . ?
 C20B N1B C16B C17B 0.6(12) . . . . ?
 C29B N4B C15B C16B 164.0(6) . . . . ?
 C29B N4B C22B C23B -100.8(7) . . . . ?
 C29B C30B N3B Co1B -10.5(7) . . . . ?
 C29B C30B N3B C34B 177.6(11) . . . . ?
 C29B C30B N3B C34C 178.5(10) . . . . ?
 C29B C30B C31C C32C 177.2(12) . . . . ?
 C17A C16A C15A N4A 137.5(7) . . . . ?
 C28A C27A N2A Co1A -11.6(11) . . . . ?
 C28A C27A N2A C23A 178.5(8) . . . . ?
 C28A C27A C26A C25A -179.3(10) . . . . ?
 C22B N4B C15B C16B -69.9(7) . . . . ?
 C22B N4B C29B C30B 77.5(7) . . . . ?
 C22B C23B C24B C25B 177.7(10) . . . . ?
 C29A N4A C15A C16A 167.1(6) . . . . ?
 C29A N4A C22A C23A -104.0(7) . . . . ?
 C28B C27B N2B Co1B -12.9(12) . . . . ?
 C28B C27B N2B C23B 179.6(9) . . . . ?
 C28B C27B C26B C25B 177.0(12) . . . . ?
 C21A C20A C19A C18A 179.8(8) . . . . ?
 C21B C20B C19B C18B 178.4(11) . . . . ?
 C17B C18B C19B C20B -1.4(19) . . . . ?
 C19B C18B C17B C16B 2.8(18) . . . . ?
 C11A C5A C4A C3A 179.9(6) . . . . ?
 C35A C34A C33A C32A -177.5(14) . . . . ?
 C1 C2 C3 C4 2(2) . . . . ?
 C1 N3A C30A C29A 178.0(10) . . . . ?
 C1 N3A C30A C4 -1.7(14) . . . . ?
 C2 C1 N3A Co1A -168.6(10) . . . . ?
 C2 C1 N3A C30A 1.0(19) . . . . ?
 C2 C3 C4 C30A -3(2) . . . . ?
 C3 C4 C30A C29A -177.1(10) . . . . ?
 C3 C4 C30A N3A 2.5(16) . . . . ?
 N3A C1 C2 C3 -1(2) . . . . ?
 N3A C34A C33A C32A 5(2) . . . . ?
 C34B C33B C32B C31B -2(2) . . . . ?
 C33B C34B N3B Co1B -170.5(11) . . . . ?
 C33B C34B N3B C30B 1(2) . . . . ?
 C33B C32B C31B C30B -3(2) . . . . ?
 C32B C31B C30B C29B -177.1(11) . . . . ?
 C32B C31B C30B N3B 6.7(18) . . . . ?
 C31B C30B N3B Co1B 166.3(8) . . . . ?
 C31B C30B N3B C34B -5.6(14) . . . . ?
 C30B N3B C34C C35B 176.7(10) . . . . ?
 C30B N3B C34C C33C 0(2) . . . . ?
 C30B C31C C32C C33C 8(2) . . . . ?
 N3B C34B C33B C32B 3(2) . . . . ?
 N3B C30B C31C C32C -5(2) . . . . ?
 N2B C27B C26B C25B -5.7(15) . . . . ?
 N2B C23B C24B C25B 0.6(14) . . . . ?
 C23B C24B C25B C26B -4.0(18) . . . . ?
 C24B C25B C26B C27B 6.4(18) . . . . ?
 C26B C27B N2B Co1B 169.8(6) . . . . ?
 C26B C27B N2B C23B 2.3(11) . . . . ?
 C34A N3A C30A C29A 180.0(9) . . . . ?
 C34A N3A C30A C31A 2.8(19) . . . . ?
 C34A C33A C32A C31A -3(3) . . . . ?
 C33A C32A C31A C30A 2(3) . . . . ?
 C32A C31A C30A C29A -179.5(15) . . . . ?
 C32A C31A C30A N3A -2(3) . . . . ?
 C30A N3A C34A C35A 178.1(8) . . . . ?
 C30A N3A C34A C33A -4.3(18) . . . . ?
 C31C C30B N3B Co1B 172.0(12) . . . . ?
 C31C C30B N3B C34C 1.0(15) . . . . ?
 C31C C32C C33C C34C -8(3) . . . . ?
 C32C C33C C34C N3B 3(3) . . . . ?
 C32C C33C C34C C35B -172.8(15) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 464 electrons were 
found in a volume of 1496Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Asymmetric Unit 
which account for 400 electrons 
per unit cell.
;
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.788 0.129 0.205 374.0 116.4 '2 C7H8'
 2 -0.562 -0.129 0.795 374.0 116.9 '2 C7H8'
 3 0.151 0.371 0.705 374.0 116.5 '2 C7H8'
 4 -0.474 0.629 0.295 374.0 116.8 '2 C7H8'

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_twin_special_details
;
Component 2 rotated by 179.9980° 
around [-0.00 -0.00 1.00] (reciprocal) or [0.14 -0.00 0.99] (direct)
;

data_Me2tpa_140MPa
_audit_creation_date               2024-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;

_publ_contact_author_name        'Stephen A. Moggach'                                
_publ_contact_author_address                                                    
;                                                                               
Prof Stephen Moggach
Professor of Structural Chemistry
Chemistry, M310
School of Molecular Sciences
The University of Western Australia
35 Stirling Hwy, Crawley, WA 6009
AUSTRALIA
;                                                                               
                                                                                
_publ_contact_author_phone       '+61 8 6488 7107'                              
_publ_contact_author_email       'stephen.moggach@uwa.edu.au'            
        
_chemical_name_common             'Co(Me2tpa)(dbdiox)'
_chemical_name_systematic          
'Cobalt(bis(2-pyridyl-3-methyl)(pyridyl)amine)(3,5-di-tert-butyl-1,2-dioxolene)'
_chemical_formula_moiety           'C34 H42 Co N4 O2, [P F6], [C7 H8]'
_chemical_formula_sum              'C41 H50 Co F6 N4 O2 P'
_chemical_formula_weight           834.75
_chemical_melting_point            ?

# CIF VALIDATION:

# start Validation Reply Form

_vrf_ATOM007_Me2tpa_140MPa
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured. This meant that
the anisotropic displacements parameters could not be refined.
;

_vrf_THETM01_Me2tpa_140MPa
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured.
;

_vrf_PLAT029_Me2tpa_140MPa
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.482 Why?
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured.
;

_vrf_PLAT084_Me2tpa_140MPa
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.46 Report
RESPONSE: Data was collected at high pressure using a diamond anvil cell
which limits data quality othrough shading of reflections, reducing the
data completeness to < 40% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

# end Validation Reply Form


loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     11.5981(6)
_cell_length_b                     32.013(2)
_cell_length_c                     22.004(10)
_cell_angle_alpha                  90
_cell_angle_beta                   94.039(10)
_cell_angle_gamma                  90
_cell_volume                       8150(4)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      7533
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        18.8670
_cell_measurement_theta_min        3.5110
_shelx_estimated_absorpt_T_max     0.974
_shelx_estimated_absorpt_T_min     0.935
_exptl_absorpt_coefficient_mu      0.528
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.01018
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dull dark green'
_exptl_crystal_colour_lustre       dull
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.361
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               3488
_exptl_crystal_size_max            0.13
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0753
_diffrn_reflns_av_unetI/netI       0.0610
_diffrn_reflns_Laue_measured_fraction_full  0.482
_diffrn_reflns_Laue_measured_fraction_max  0.482
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         28
_diffrn_reflns_limit_k_min         -29
_diffrn_reflns_limit_l_max         8
_diffrn_reflns_limit_l_min         -8
_diffrn_reflns_number              24175
_diffrn_reflns_point_group_measured_fraction_full  0.482
_diffrn_reflns_point_group_measured_fraction_max  0.482
_diffrn_reflns_theta_full          18.853
_diffrn_reflns_theta_max           18.853
_diffrn_reflns_theta_min           3.264
_diffrn_ambient_temperature        293(2)
_diffrn_ambient_pressure           140000
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.482
_diffrn_measured_fraction_theta_max  0.482
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -40.00 -15.00   0.50  243.24    --   13.12  77.00 -20.00   50
  2  ω     -1.00  24.00   0.50  243.24    --   13.12 -77.00-146.00   50
  3  ω    -53.00 -28.00   0.50  243.24    --  -13.27  77.00 -20.00   50
  4  ω     51.00  76.00   0.50  243.24    --   13.12 -97.00-143.00   50
  5  ω     -7.00  60.00   0.50  243.24    --   13.12 -67.00  23.00  134
  6  ω    -43.00 -14.00   0.50  243.24    --   13.12  26.00  -8.00   58
  7  ω    -16.00  26.00   0.50  243.24    --   13.12 -19.00-180.00   84
  8  ω     -4.00  18.00   0.50  243.24    --   13.12 -57.00   0.00   44
  9  ω    -37.00  -9.00   0.50  243.24    --   13.12  77.00 150.00   56
 10  ω     17.00  54.00   0.50  243.24    --   13.12 -57.00-180.00   74
 11  ω      9.00  59.00   0.50  243.24    --   13.12 -97.00  35.00  100
 12  ω    -39.00  -3.00   0.50  243.24    --   13.12  53.00 -17.00   72
 13  ω     30.00  71.00   0.50  243.24    --   13.12 -99.00-150.00   82
 14  ω    -15.00  10.00   0.50  243.24    --  -13.27  82.00 -29.00   50
 15  ω    -39.00  -5.00   0.50  243.24    --  -13.27 114.00 -45.00   68
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Rigaku XtaLAB Synergy S'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2037
_reflns_number_total               3089
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.147
_refine_diff_density_min           -0.496
_refine_diff_density_rms           0.113
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.850
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       271
_refine_ls_number_reflns           3089
_refine_ls_number_restraints       266
_refine_ls_R_factor_all            0.1970
_refine_ls_R_factor_gt             0.1508
_refine_ls_restrained_S_all        1.817
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.4034
_refine_ls_wR_factor_ref           0.4567
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20A-C21A = C33A-C34A = C28A-C27A = C21B-C20B = C35B-C34B = C28B-C27B
 1.43 with sigma of 0.02
 C3B-C5B
 2.4 with sigma of 0.02
 C4B-C3B = C5B-C4B = C6B-C5B = C6B-C1B = C2B-C1B = C2A-C1A = C6A-C1A = C6A-C5A
 = C5A-C4A = C4A-C3A = C3A-C2A
 1.4 with sigma of 0.02
 N4A-C15A = N4A-C29A = N4A-C22A = N4B-C15B = N4B-C22B = N4B-C29B
 1.473 with sigma of 0.02
 C22A-C23A = C29A-C30A = C16A-C15A = C16B-C15B = C30B-C29B = C22B-C23B
 1.493 with sigma of 0.02
 C5B-C1B
 2.4 with sigma of 0.02
 C6B-C2B
 2.4 with sigma of 0.02
 C2B-C4B
 2.4 with sigma of 0.02
 C6A-C2A
 2.4 with sigma of 0.02
 C1A-C3A
 2.4 with sigma of 0.02
 C2A-C4A
 2.4 with sigma of 0.02
 C3A-C5A
 2.4 with sigma of 0.02
 C4A-C6A
 2.4 with sigma of 0.02
 N2A-C23A \\sim N2A-C27A
 with sigma of 0.02
 C7B-C8B \\sim C7B-C9B \\sim C7B-C10B \\sim C7B-C3B
 with sigma of 0.02
 C8B-C9B \\sim C8B-C10B \\sim C9B-C10B
 with sigma of 0.04
 C23A-C24A \\sim C24A-C25A \\sim C25A-C26A \\sim C26A-C27A
 with sigma of 0.02
 C3B-C8B \\sim C3B-C9B \\sim C3B-C10B
 with sigma of 0.04
 N2A-C26A \\sim N2A-C24A
 with sigma of 0.04
 C4B-C5B \\sim C3B-C4B \\sim C4A-C3A \\sim C4A-C5A
 with sigma of 0.02
 C25A-C27A \\sim C25A-C23A \\sim C26A-C24A \\sim C27A-C23A
 with sigma of 0.04
 C6A-C5A \\sim C2A-C3A \\sim C3B-C2B \\sim C6B-C5B
 with sigma of 0.02
 C4A-C3A \\sim C3B-C4B
 with sigma of 0.02
 C3B-C2B \\sim C2A-C3A
 with sigma of 0.02
 C11B-C13B \\sim C11B-C14B \\sim C11B-C12B \\sim C11B-C5B
 with sigma of 0.02
 C13B-C14B \\sim C13B-C12B \\sim C14B-C12B
 with sigma of 0.04
 C5B-C13B \\sim C5B-C14B \\sim C5B-C12B
 with sigma of 0.04
 N1A-C20A \\sim N1A-C16A
 with sigma of 0.02
 C20A-C19A \\sim C19A-C18A \\sim C18A-C17A \\sim C17A-C16A
 with sigma of 0.02
 N1A-C17A \\sim N1A-C19A
 with sigma of 0.04
 C18A-C16A \\sim C18A-C20A \\sim C17A-C19A \\sim C16A-C20A
 with sigma of 0.04
 C7A-C8A \\sim C7A-C3A \\sim C7A-C9A \\sim C7A-C10A
 with sigma of 0.02
 C8A-C3A \\sim C8A-C9A \\sim C3A-C9A
 with sigma of 0.04
 C10A-C8A \\sim C10A-C3A \\sim C10A-C9A
 with sigma of 0.04
 N3A-C30A \\sim N3A-C33A
 with sigma of 0.02
 C30A-C31A \\sim C31A-C32A \\sim C32A-C1I \\sim C1I-C33A
 with sigma of 0.02
 C11A-C13A \\sim C11A-C12A \\sim C11A-C5A \\sim C11A-C14A
 with sigma of 0.02
 N3A-C1I \\sim N3A-C31A
 with sigma of 0.04
 C13A-C12A \\sim C13A-C5A \\sim C12A-C5A
 with sigma of 0.04
 C14A-C13A \\sim C14A-C12A \\sim C14A-C5A
 with sigma of 0.04
 C32A-C33A \\sim C32A-C30A \\sim C1I-C31A \\sim C33A-C30A
 with sigma of 0.04
 C4B-C5B \\sim C4A-C5A
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 C14A-C11A \\sim C14C-C11A
 with sigma of 0.02
 C11A-C13A \\sim C11A-C13C
 with sigma of 0.02
 C11A-C12A \\sim C11A-C12C
 with sigma of 0.02
 C14C-C11A \\sim C13C-C11A \\sim C13A-C11A \\sim C12C-C11A \\sim C12A-C11A
\\sim C11A-C14A
 with sigma of 0.02
 C13C-C14C \\sim C14C-C12C
 with sigma of 0.02
 C14C-C12C \\sim C12C-C13C
 with sigma of 0.02
 C12C-C13C \\sim C13C-C14C
 with sigma of 0.02
 C29B-C22B \\sim C22B-C15B
 with sigma of 0.02
 C22B-C15B \\sim C15B-C29B
 with sigma of 0.02
 C15B-C29B \\sim C29B-C22B
 with sigma of 0.02
 C15A-C29A \\sim C29A-C22A
 with sigma of 0.02
 C29A-C22A \\sim C22A-C15A
 with sigma of 0.02
 C22A-C15A \\sim C15A-C29A
 with sigma of 0.02
 C2B-C1B \\sim C2A-C1A
 with sigma of 0.02
 P2-F3 \\sim P2-F4 \\sim P2-F5 \\sim P2-F6 \\sim P2-F7 \\sim P2-F8
 with sigma of 0.02
 F3-F4 \\sim F3-F6 \\sim F3-F7 \\sim F3-F8 \\sim F5-F4 \\sim F5-F6 \\sim F5-F7
\\sim F5-F8
 with sigma of 0.04
 F3-F5 \\sim F4-F6 \\sim F8-F7
 with sigma of 0.05
3. Restrained planarity
 C6B, C1B, C2B, C4B, C3B, C5B
 with sigma of 0.1
 N2A, C23A, C24A, C25A, C26A, C27A
 with sigma of 0.1
 N1A, C20A, C19A, C18A, C17A, C16A
 with sigma of 0.1
 N3A, C30A, C31A, C32A, C1I, C33A
 with sigma of 0.1
 C1A, C6A, C2A, C4A, C3A, C5A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C3B \\sim C7B \\sim C8B \\sim C9B \\sim C10B: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N2A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C5B \\sim C11B \\sim C13B \\sim C14B \\sim C12B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
N1A \\sim C20A \\sim C19A \\sim C18A \\sim C17A \\sim C16A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C10A \\sim C7A \\sim C8A \\sim C3A \\sim C9A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C14A \\sim C11A \\sim C13A \\sim C12A \\sim C5A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
N3A \\sim C30A \\sim C31A \\sim C32A \\sim C1I \\sim C33A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
P2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uiso(C28A) = Uiso(C21A) = Uiso(C34A)
Uiso(P1B) = Uiso(P2)
Uiso(F1B) = Uiso(F2B) = Uiso(F6B) = Uiso(F6) = Uiso(F7) = Uiso(F5) = Uiso(F5B)
= Uiso(F4) = Uiso(F4B) = Uiso(F8) = Uiso(F3B) = Uiso(F3)
5. Rigid body (RIGU) restrains
 C3B, C7B, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C23A, C24A, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5B, C11B, C13B, C14B, C12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1A, C20A, C19A, C18A, C17A, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10A, C7A, C8A, C3A, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14A, C11A, C13A, C12A, C5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3A, C30A, C31A, C32A, C1I, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1C, P1C, F5C, F3C, F6C, F2C, F4C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F3, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C28B)=Sof(H28d)=Sof(H28e)=Sof(H28f)=Sof(H34d)=1-FVAR(1)
 Sof(C35B)=Sof(H35a)=Sof(H35b)=Sof(H35c)=Sof(H27B)=FVAR(1)
 Sof(C34A)=Sof(H34a)=Sof(H34b)=Sof(H34c)=Sof(H27A)=1-FVAR(2)
 Sof(C28A)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(H33A)=FVAR(2)
 Sof(C13C)=Sof(H13d)=Sof(H13e)=Sof(H13f)=Sof(C14C)=Sof(H14d)=Sof(H14e)=
 Sof(H14f)=Sof(C12C)=Sof(H12d)=Sof(H12e)=Sof(H12f)=1-FVAR(3)
 Sof(C14A)=Sof(H14a)=Sof(H14b)=Sof(H14c)=Sof(C13A)=Sof(H13a)=Sof(H13b)=
 Sof(H13c)=Sof(C12A)=Sof(H12a)=Sof(H12b)=Sof(H12c)=FVAR(3)
 Sof(P1B)=Sof(F4B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F5B)=Sof(F6B)=1-FVAR(4)
 Sof(P2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(4)
7.a Free rotating group:
 P1B(F4B,F1B,F2B,F3B,F5B,F6B), P1C(F5C,F1C,F4C,F6C,F3C,F2C), N1B(C16B,C17B,
 C18B,C19B,C20B), N3B(C30B,C31B,C32B,C33B,C34B), N2B(C23B,C24B,C25B,C26B,C27B),
 N2A(C23A,C24A,C25A,C26A,C27A), N1A(C20A,C19A,C18A,C17A,C16A), N3A(C30A,C31A,
 C32A,C1I,C33A), C3B(C7B,C8B,C9B,C10B), C5B(C11B,C13B,C14B,C12B), C10A(C7A,C8A,
 C3A,C9A), C14A(C11A,C13A,C12A,C5A), P2(F3,F4,F5,F6,F7,F8)
7.b Secondary CH2 refined with riding coordinates:
 C15A(H15a,H15b), C22A(H22a,H22b), C15B(H15c,H15d), C29B(H29c,H29d), C22B(H22c,
 H22d), C29A(H29a,H29b)
7.c Me refined with riding coordinates:
 C28A(H28a,H28b,H28c), C21A(H21a,H21b,H21c), C21B(H21d,H21e,H21f), C34A(H34a,
 H34b,H34c), C35B(H35a,H35b,H35c), C8B(H8Ba,H8Bb,H8Bc), C9B(H9Ba,H9Bb,H9Bc),
 C10B(H10d,H10e,H10f), C13B(H13g,H13h,H13i), C14B(H14g,H14h,H14i), C12B(H12g,
 H12h,H12i), C10A(H10a,H10b,H10c), C8A(H8Aa,H8Ab,H8Ac), C9A(H9Aa,H9Ab,H9Ac),
 C14A(H14a,H14b,H14c), C13A(H13a,H13b,H13c), C12A(H12a,H12b,H12c), C13C(H13d,
 H13e,H13f), C14C(H14d,H14e,H14f), C12C(H12d,H12e,H12f)
7.d Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6A(H6A), C4B(H4B), C4A(H4A), C17B(H17B), C18B(H18B), C19B(H19B),
 C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34d), C24B(H24B), C25B(H25B),
 C26B(H26B), C27B(H27B), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A),
 C19A(H19A), C18A(H18A), C17A(H17A), C31A(H31A), C32A(H32A), C1I(H1I),
 C33A(H33A)
7.e Idealised Me refined as rotating group:
 C28B(H28d,H28e,H28f)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Co1A Co 0.0655(2) 0.63847(8) 0.5479(3) 0.0561(14) Uiso 1 1 d . . . . .
 Co1B Co 0.4810(2) 0.62713(8) 0.0459(3) 0.0560(14) Uiso 1 1 d . . . . .
 O2B O 0.3187(11) 0.6051(4) 0.0637(13) 0.064(4) Uiso 1 1 d . . . . .
 O2A O 0.2283(11) 0.6165(4) 0.5250(13) 0.064(4) Uiso 1 1 d . . . . .
 O1B O 0.4072(12) 0.6274(4) -0.0438(14) 0.073(5) Uiso 1 1 d . . . . .
 O1A O 0.1482(11) 0.6365(4) 0.6301(14) 0.074(5) Uiso 1 1 d . . . . .
 N4A N 0.0129(12) 0.6424(4) 0.4481(14) 0.060(5) Uiso 1 1 d D . . . .
 C1A C 0.2599(14) 0.6250(4) 0.6278(12) 0.049(6) Uiso 1 1 d D . . . .
 N4B N 0.5282(11) 0.6286(4) 0.1411(14) 0.056(5) Uiso 1 1 d D . . . .
 C6B C 0.2266(13) 0.6154(4) -0.0990(12) 0.050(6) Uiso 1 1 d D . . . .
 H6B H 0.254928 0.622946 -0.135985 0.060 Uiso 1 1 calc R U . . .
 C6A C 0.3287(14) 0.6241(5) 0.6815(11) 0.065(7) Uiso 1 1 d D . . . .
 H6A H 0.299654 0.631372 0.718413 0.078 Uiso 1 1 calc R U . . .
 C1B C 0.2968(14) 0.6157(4) -0.0451(13) 0.060(7) Uiso 1 1 d D . . . .
 C2B C 0.2488(14) 0.6045(5) 0.0093(12) 0.049(6) Uiso 1 1 d D . . . .
 C2A C 0.3017(13) 0.6155(5) 0.5715(11) 0.050(6) Uiso 1 1 d D . . . .
 C4B C 0.0664(15) 0.5927(5) -0.0415(10) 0.062(7) Uiso 1 1 d D . . . .
 H4B H -0.011467 0.585767 -0.041800 0.074 Uiso 1 1 calc R U . . .
 C4A C 0.4845(13) 0.6026(5) 0.6231(10) 0.060(7) Uiso 1 1 d D . . . .
 H4A H 0.561424 0.594456 0.622320 0.072 Uiso 1 1 calc R U . . .
 C15A C 0.0210(16) 0.6003(5) 0.4252(14) 0.084(8) Uiso 1 1 d D . . . .
 H15A H 0.101413 0.592935 0.421882 0.100 Uiso 1 1 calc R U . . .
 H15B H -0.018769 0.598331 0.385056 0.100 Uiso 1 1 calc R U . . .
 C22A C -0.1096(13) 0.6568(6) 0.4534(13) 0.073(7) Uiso 1 1 d D . . . .
 H22A H -0.124146 0.678196 0.422562 0.087 Uiso 1 1 calc R U . . .
 H22B H -0.158753 0.633339 0.441155 0.087 Uiso 1 1 calc R U . . .
 C15B C 0.5117(16) 0.5860(4) 0.1631(14) 0.079(8) Uiso 1 1 d D . . . .
 H15C H 0.429970 0.580401 0.165534 0.095 Uiso 1 1 calc R U . . .
 H15D H 0.549669 0.582841 0.203604 0.095 Uiso 1 1 calc R U . . .
 C29B C 0.4565(16) 0.6594(5) 0.1691(15) 0.096(9) Uiso 1 1 d D . . . .
 H29C H 0.490118 0.665754 0.209650 0.115 Uiso 1 1 calc R U . . .
 H29D H 0.380316 0.647657 0.173150 0.115 Uiso 1 1 calc R U . . .
 C28A C -0.073(7) 0.672(3) 0.668(3) 0.107(8) Uiso 0.28(3) 1 d D . P A 1
 H28A H -0.109662 0.683054 0.701704 0.161 Uiso 0.28(3) 1 calc R U P A 1
 H28B H -0.064813 0.641834 0.672984 0.161 Uiso 0.28(3) 1 calc R U P A 1
 H28C H 0.002546 0.683815 0.665947 0.161 Uiso 0.28(3) 1 calc R U P A 1
 C22B C 0.6516(12) 0.6410(5) 0.1459(14) 0.068(7) Uiso 1 1 d D . . . .
 H22C H 0.697495 0.616649 0.157679 0.082 Uiso 1 1 calc R U . . .
 H22D H 0.662881 0.661338 0.178448 0.082 Uiso 1 1 calc R U . . .
 C29A C 0.0846(16) 0.6736(5) 0.4216(13) 0.080(8) Uiso 1 1 d D . . . .
 H29A H 0.048085 0.683203 0.383126 0.096 Uiso 1 1 calc R U . . .
 H29B H 0.159164 0.661717 0.414099 0.096 Uiso 1 1 calc R U . . .
 C28B C 0.643(4) 0.6677(14) -0.0730(16) 0.07(2) Uiso 0.41(4) 1 d D . P B 1
 H28D H 0.646711 0.639485 -0.087756 0.103 Uiso 0.41(4) 1 calc R U P B 1
 H28E H 0.685464 0.685660 -0.098459 0.103 Uiso 0.41(4) 1 calc R U P B 1
 H28F H 0.564276 0.676581 -0.073953 0.103 Uiso 0.41(4) 1 calc R U P B 1
 C21A C -0.063(2) 0.5612(8) 0.6270(13) 0.107(8) Uiso 1 1 d D . . . .
 H21A H -0.104142 0.540486 0.648191 0.161 Uiso 1 1 calc R U . . .
 H21B H 0.016823 0.561384 0.642374 0.161 Uiso 1 1 calc R U . . .
 H21C H -0.096115 0.588223 0.633183 0.161 Uiso 1 1 calc R U . . .
 C21B C 0.612(2) 0.5514(7) -0.0379(14) 0.100(10) Uiso 1 1 d D . . . .
 H21D H 0.650932 0.529899 -0.059014 0.149 Uiso 1 1 calc R U . . .
 H21E H 0.534493 0.554389 -0.055705 0.149 Uiso 1 1 calc R U . . .
 H21F H 0.652665 0.577323 -0.041220 0.149 Uiso 1 1 calc R U . . .
 P1B P -0.2178(14) 0.7363(4) 0.2848(15) 0.081(4) Uiso 0.499(13) 1 d G . P C 1
 F4B F -0.314(2) 0.7175(9) 0.3275(19) 0.216(8) Uiso 0.499(13) 1 d G . P C 1
 F1B F -0.160(2) 0.6904(5) 0.280(2) 0.216(8) Uiso 0.499(13) 1 d G . P C 1
 F2B F -0.122(2) 0.7553(9) 0.2423(19) 0.216(8) Uiso 0.499(13) 1 d G . P C 1
 F3B F -0.275(3) 0.7823(5) 0.289(2) 0.216(8) Uiso 0.499(13) 1 d G . P C 1
 F5B F -0.303(3) 0.7267(10) 0.2239(17) 0.216(8) Uiso 0.499(13) 1 d G . P C 1
 F6B F -0.132(3) 0.7459(10) 0.3456(17) 0.216(8) Uiso 0.499(13) 1 d G . P C 1
 P1C P 0.7273(6) 0.4561(2) 0.7100(7) 0.123(4) Uiso 1 1 d G . . . .
 F5C F 0.6283(10) 0.4258(4) 0.6872(10) 0.225(11) Uiso 1 1 d G . . . .
 F1C F 0.8024(12) 0.4396(5) 0.6605(8) 0.243(12) Uiso 1 1 d G . . . .
 F4C F 0.7699(12) 0.4220(4) 0.7587(9) 0.208(10) Uiso 1 1 d G . . . .
 F6C F 0.8209(10) 0.4888(4) 0.7339(9) 0.196(9) Uiso 1 1 d G . . . .
 F3C F 0.6495(11) 0.4726(5) 0.7599(9) 0.245(12) Uiso 1 1 d G . . . .
 F2C F 0.6803(12) 0.4913(4) 0.6646(9) 0.205(10) Uiso 1 1 d G . . . .
 C34A C 0.137(3) 0.7319(11) 0.6255(14) 0.107(8) Uiso 0.72(3) 1 d D . P A 2
 H34A H 0.149283 0.758809 0.644095 0.161 Uiso 0.72(3) 1 calc R U P A 2
 H34B H 0.067853 0.719702 0.638701 0.161 Uiso 0.72(3) 1 calc R U P A 2
 H34C H 0.201904 0.714092 0.637231 0.161 Uiso 0.72(3) 1 calc R U P A 2
 C35B C 0.431(3) 0.7224(11) -0.0274(14) 0.075(16) Uiso 0.59(4) 1 d D . P B 2
 H35A H 0.414358 0.749363 -0.044992 0.113 Uiso 0.59(4) 1 calc R U P B 2
 H35B H 0.509131 0.714702 -0.034409 0.113 Uiso 0.59(4) 1 calc R U P B 2
 H35C H 0.378806 0.702110 -0.045944 0.113 Uiso 0.59(4) 1 calc R U P B 2
 N1B N 0.5586(8) 0.5663(3) 0.0612(12) 0.047(5) Uiso 1 1 d G . . . .
 C16B C 0.5631(10) 0.5549(5) 0.1193(12) 0.072(8) Uiso 1 1 d DG . . . .
 C17B C 0.6158(14) 0.5190(6) 0.1420(11) 0.107(10) Uiso 1 1 d G . . . .
 H17B H 0.615462 0.512339 0.183179 0.129 Uiso 1 1 calc R U . . .
 C18B C 0.6686(11) 0.4934(4) 0.1026(14) 0.121(12) Uiso 1 1 d G . . . .
 H18B H 0.706169 0.469183 0.116560 0.145 Uiso 1 1 calc R U . . .
 C19B C 0.6649(11) 0.5041(4) 0.0425(13) 0.085(9) Uiso 1 1 d G . . . .
 H19B H 0.699476 0.487197 0.014614 0.102 Uiso 1 1 calc R U . . .
 C20B C 0.6091(12) 0.5405(5) 0.0236(11) 0.056(7) Uiso 1 1 d DG . . . .
 N3B N 0.4356(8) 0.6911(3) 0.0733(12) 0.046(5) Uiso 1 1 d G . . . .
 C30B C 0.4445(9) 0.6994(4) 0.1326(12) 0.072(9) Uiso 1 1 d DG . . . .
 C31B C 0.4365(11) 0.7388(5) 0.1572(11) 0.068(7) Uiso 1 1 d G . . . .
 H31B H 0.444527 0.742784 0.199122 0.081 Uiso 1 1 calc R U . . .
 C32B C 0.4166(9) 0.7719(3) 0.1185(13) 0.071(8) Uiso 1 1 d G . . . .
 H32B H 0.409266 0.798795 0.133556 0.085 Uiso 1 1 calc R U . . .
 C33B C 0.4077(10) 0.7644(4) 0.0572(12) 0.050(7) Uiso 1 1 d G . . . .
 H33B H 0.394843 0.786334 0.029790 0.060 Uiso 1 1 calc R U . . .
 C34B C 0.4181(10) 0.7239(5) 0.0365(11) 0.057(7) Uiso 1 1 d DG . . . .
 H34D H 0.412489 0.719324 -0.005365 0.069 Uiso 0.41(4) 1 calc R U P B 1
 N2B N 0.6437(10) 0.6529(3) 0.0353(13) 0.064(6) Uiso 1 1 d G . . . .
 C23B C 0.6979(14) 0.6592(4) 0.0896(11) 0.051(6) Uiso 1 1 d DG . . . .
 C24B C 0.7994(15) 0.6814(5) 0.0996(12) 0.108(10) Uiso 1 1 d G . . . .
 H24B H 0.834148 0.684457 0.138688 0.129 Uiso 1 1 calc R U . . .
 C25B C 0.8478(11) 0.6987(4) 0.0505(14) 0.097(9) Uiso 1 1 d G . . . .
 H25B H 0.915437 0.714297 0.055679 0.116 Uiso 1 1 calc R U . . .
 C26B C 0.7947(15) 0.6925(5) -0.0062(13) 0.120(11) Uiso 1 1 d G . . . .
 H26B H 0.826001 0.703648 -0.040409 0.144 Uiso 1 1 calc R U . . .
 C27B C 0.6937(15) 0.6695(5) -0.0119(11) 0.061(7) Uiso 1 1 d DG . . . .
 H27B H 0.658568 0.665408 -0.050738 0.073 Uiso 0.59(4) 1 calc R U P B 2
 N2A N -0.0957(9) 0.6652(3) 0.5630(12) 0.065(6) Uiso 1 1 d DG U . . .
 C23A C -0.1540(13) 0.6736(4) 0.5103(10) 0.038(5) Uiso 1 1 d DG U . . .
 C24A C -0.2551(13) 0.6963(5) 0.5045(11) 0.105(10) Uiso 1 1 d DG U . . .
 H24A H -0.292843 0.700954 0.466421 0.127 Uiso 1 1 calc R U . . .
 C25A C -0.2985(10) 0.7120(4) 0.5560(13) 0.086(8) Uiso 1 1 d DG U . . .
 H25A H -0.365737 0.727903 0.553697 0.103 Uiso 1 1 calc R U . . .
 C26A C -0.2411(15) 0.7036(4) 0.6110(11) 0.105(10) Uiso 1 1 d DG U . . .
 H26A H -0.268993 0.713631 0.646850 0.126 Uiso 1 1 calc R U . . .
 C27A C -0.1408(13) 0.6802(4) 0.6126(10) 0.062(7) Uiso 1 1 d DG U . . .
 H27A H -0.102895 0.674497 0.650387 0.074 Uiso 0.72(3) 1 calc R U P A 2
 N1A N -0.0164(9) 0.5778(3) 0.5275(12) 0.053(5) Uiso 1 1 d DG U . . .
 C20A C -0.0698(13) 0.5518(5) 0.5631(10) 0.079(8) Uiso 1 1 d DG U . . .
 C19A C -0.1383(11) 0.5188(4) 0.5424(13) 0.070(8) Uiso 1 1 d DG U . . .
 H19A H -0.174451 0.501773 0.569512 0.084 Uiso 1 1 calc R U . . .
 C18A C -0.1519(10) 0.5118(4) 0.4809(13) 0.090(9) Uiso 1 1 d DG U . . .
 H18A H -0.196296 0.489537 0.465395 0.108 Uiso 1 1 calc R U . . .
 C17A C -0.0988(14) 0.5382(6) 0.4429(11) 0.090(8) Uiso 1 1 d DG U . . .
 H17A H -0.107041 0.534329 0.400960 0.108 Uiso 1 1 calc R U . . .
 C16A C -0.0325(11) 0.5707(4) 0.4677(11) 0.060(7) Uiso 1 1 d DG U . . .
 N3A N 0.1109(9) 0.7028(3) 0.5252(12) 0.062(6) Uiso 1 1 d DG U . . .
 C30A C 0.1006(9) 0.7101(4) 0.4657(12) 0.045(6) Uiso 1 1 d DG U . . .
 C31A C 0.1065(11) 0.7491(6) 0.4397(11) 0.083(8) Uiso 1 1 d DG U . . .
 H31A H 0.097662 0.752428 0.397606 0.100 Uiso 1 1 calc R U . . .
 C32A C 0.1257(10) 0.7829(3) 0.4771(13) 0.068(8) Uiso 1 1 d DG U . . .
 H32A H 0.131644 0.809617 0.460961 0.081 Uiso 1 1 calc R U . . .
 C1I C 0.1360(10) 0.7766(4) 0.5386(12) 0.056(7) Uiso 1 1 d DG U . . .
 H1I H 0.148303 0.798997 0.565172 0.068 Uiso 1 1 calc R U . . .
 C33A C 0.1277(10) 0.7364(5) 0.5608(11) 0.051(6) Uiso 1 1 d DG U . . .
 H33A H 0.134286 0.732478 0.602791 0.061 Uiso 0.28(3) 1 calc R U P A 1
 C3B C 0.1338(15) 0.5921(5) 0.0125(9) 0.063(7) Uiso 1 1 d DG U . . .
 C7B C 0.0799(8) 0.5783(3) 0.0712(9) 0.049(6) Uiso 1 1 d DG U . . .
 C8B C 0.0848(15) 0.6130(5) 0.1200(10) 0.095(9) Uiso 1 1 d DG U . . .
 H8BA H 0.050388 0.603011 0.155662 0.142 Uiso 1 1 calc R U . . .
 H8BB H 0.163946 0.620417 0.130389 0.142 Uiso 1 1 calc R U . . .
 H8BC H 0.043293 0.637020 0.104276 0.142 Uiso 1 1 calc R U . . .
 C9B C 0.1458(12) 0.5399(4) 0.0984(11) 0.082(8) Uiso 1 1 d DG U . . .
 H9BA H 0.112172 0.531294 0.135003 0.124 Uiso 1 1 calc R U . . .
 H9BB H 0.140739 0.517449 0.069398 0.124 Uiso 1 1 calc R U . . .
 H9BC H 0.225480 0.547096 0.107617 0.124 Uiso 1 1 calc R U . . .
 C10B C -0.0484(9) 0.5667(5) 0.0564(12) 0.111(10) Uiso 1 1 d DG U . . .
 H10D H -0.082007 0.558054 0.092980 0.167 Uiso 1 1 calc R U . . .
 H10E H -0.089425 0.590490 0.039474 0.167 Uiso 1 1 calc R U . . .
 H10F H -0.053348 0.544198 0.027394 0.167 Uiso 1 1 calc R U . . .
 C5B C 0.1133(12) 0.6035(5) -0.0952(10) 0.056(7) Uiso 1 1 d DG U . . .
 C11B C 0.0304(11) 0.6029(4) -0.1530(10) 0.060(7) Uiso 1 1 d DG U . . .
 C13B C -0.0637(15) 0.6368(6) -0.1519(14) 0.168(15) Uiso 1 1 d DG U . . .
 H13G H -0.113163 0.635233 -0.188722 0.252 Uiso 1 1 calc R U . . .
 H13H H -0.108648 0.632321 -0.117476 0.252 Uiso 1 1 calc R U . . .
 H13I H -0.028060 0.663802 -0.148875 0.252 Uiso 1 1 calc R U . . .
 C14B C -0.0300(18) 0.5599(5) -0.1590(14) 0.169(15) Uiso 1 1 d DG U . . .
 H14G H -0.081666 0.559527 -0.195067 0.254 Uiso 1 1 calc R U . . .
 H14H H 0.027075 0.538365 -0.161722 0.254 Uiso 1 1 calc R U . . .
 H14I H -0.072982 0.555019 -0.123951 0.254 Uiso 1 1 calc R U . . .
 C12B C 0.100(2) 0.6106(8) -0.2095(10) 0.182(16) Uiso 1 1 d DG U . . .
 H12G H 0.048264 0.610220 -0.245548 0.273 Uiso 1 1 calc R U . . .
 H12H H 0.137541 0.637233 -0.205794 0.273 Uiso 1 1 calc R U . . .
 H12I H 0.156792 0.589000 -0.212081 0.273 Uiso 1 1 calc R U . . .
 C10A C 0.5989(8) 0.5804(5) 0.5219(10) 0.078(8) Uiso 1 1 d DG U . . .
 H10A H 0.604800 0.557319 0.549858 0.117 Uiso 1 1 calc R U . . .
 H10B H 0.631461 0.572562 0.484611 0.117 Uiso 1 1 calc R U . . .
 H10C H 0.640296 0.603892 0.539496 0.117 Uiso 1 1 calc R U . . .
 C7A C 0.4708(7) 0.5921(3) 0.5086(8) 0.068(7) Uiso 1 1 d DG U . . .
 C8A C 0.4546(13) 0.6290(4) 0.4639(9) 0.066(7) Uiso 1 1 d DG U . . .
 H8AA H 0.373712 0.635166 0.457002 0.099 Uiso 1 1 calc R U . . .
 H8AB H 0.494350 0.653051 0.480858 0.099 Uiso 1 1 calc R U . . .
 H8AC H 0.485516 0.621722 0.425973 0.099 Uiso 1 1 calc R U . . .
 C3A C 0.4184(13) 0.6045(4) 0.5687(9) 0.041(6) Uiso 1 1 d DG U . . .
 C9A C 0.4042(13) 0.5541(4) 0.4803(10) 0.092(9) Uiso 1 1 d DG U . . .
 H9AA H 0.413185 0.530716 0.507508 0.138 Uiso 1 1 calc R U . . .
 H9AB H 0.323696 0.560974 0.473789 0.138 Uiso 1 1 calc R U . . .
 H9AC H 0.434394 0.547116 0.442099 0.138 Uiso 1 1 calc R U . . .
 C14A C 0.590(3) 0.5667(8) 0.7367(18) 0.17(3) Uiso 0.58(3) 1 d DG U P D 1
 H14A H 0.532816 0.545223 0.739416 0.256 Uiso 0.58(3) 1 calc R U P D 1
 H14B H 0.629868 0.562827 0.700407 0.256 Uiso 0.58(3) 1 calc R U P D 1
 H14C H 0.644241 0.565283 0.771691 0.256 Uiso 0.58(3) 1 calc R U P D 1
 C11A C 0.5304(14) 0.6098(5) 0.7347(11) 0.074(7) Uiso 1 1 d DG U . . .
 C13A C 0.617(3) 0.6459(10) 0.7304(18) 0.15(2) Uiso 0.58(3) 1 d DG U P D 1
 H13A H 0.576241 0.672002 0.729278 0.224 Uiso 0.58(3) 1 calc R U P D 1
 H13B H 0.671630 0.645329 0.765291 0.224 Uiso 0.58(3) 1 calc R U P D 1
 H13C H 0.657257 0.642873 0.694006 0.224 Uiso 0.58(3) 1 calc R U P D 1
 C12A C 0.466(3) 0.6160(14) 0.7932(10) 0.13(2) Uiso 0.58(3) 1 d DG U P D 1
 H12A H 0.411370 0.593736 0.796763 0.190 Uiso 0.58(3) 1 calc R U P D 1
 H12B H 0.520622 0.615853 0.828035 0.190 Uiso 0.58(3) 1 calc R U P D 1
 H12C H 0.425854 0.642235 0.791053 0.190 Uiso 0.58(3) 1 calc R U P D 1
 C5A C 0.4430(14) 0.6120(5) 0.6785(10) 0.051(6) Uiso 1 1 d DG U . . .
 C13C C 0.647(4) 0.6084(16) 0.705(3) 0.09(3) Uiso 0.42(3) 1 d D . P D 2
 H13D H 0.660195 0.634901 0.686205 0.141 Uiso 0.42(3) 1 calc R U P D 2
 H13E H 0.707744 0.602582 0.735297 0.141 Uiso 0.42(3) 1 calc R U P D 2
 H13F H 0.643923 0.586904 0.674367 0.141 Uiso 0.42(3) 1 calc R U P D 2
 C14C C 0.497(5) 0.5695(12) 0.766(3) 0.12(3) Uiso 0.42(3) 1 d D . P D 2
 H14D H 0.423418 0.573354 0.783625 0.182 Uiso 0.42(3) 1 calc R U P D 2
 H14E H 0.490565 0.547103 0.737429 0.182 Uiso 0.42(3) 1 calc R U P D 2
 H14F H 0.554386 0.562782 0.798359 0.182 Uiso 0.42(3) 1 calc R U P D 2
 C12C C 0.512(4) 0.6501(13) 0.772(3) 0.10(3) Uiso 0.42(3) 1 d D . P D 2
 H12D H 0.535126 0.673890 0.749109 0.154 Uiso 0.42(3) 1 calc R U P D 2
 H12E H 0.431932 0.652591 0.779508 0.154 Uiso 0.42(3) 1 calc R U P D 2
 H12F H 0.557865 0.648699 0.809866 0.154 Uiso 0.42(3) 1 calc R U P D 2
 P2 P -0.2544(13) 0.7373(4) 0.3190(14) 0.081(4) Uiso 0.501(13) 1 d DG U P C 2
 F3 F -0.206(3) 0.7846(5) 0.306(2) 0.216(8) Uiso 0.501(13) 1 d DG U P C 2
 F4 F -0.157(2) 0.7175(9) 0.2766(18) 0.216(8) Uiso 0.501(13) 1 d DG U P C 2
 F5 F -0.303(2) 0.6900(5) 0.3319(19) 0.216(8) Uiso 0.501(13) 1 d DG U P C 2
 F6 F -0.352(2) 0.7572(9) 0.3614(19) 0.216(8) Uiso 0.501(13) 1 d DG U P C 2
 F7 F -0.163(2) 0.7335(10) 0.3795(16) 0.216(8) Uiso 0.501(13) 1 d DG U P C 2
 F8 F -0.346(2) 0.7411(10) 0.2585(17) 0.216(8) Uiso 0.501(13) 1 d DG U P C 2

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Co1A O2A 2.109(15) . ?
 Co1A O1A 1.99(3) . ?
 Co1A N4A 2.24(3) . ?
 Co1A N2A 2.103(12) . ?
 Co1A N1A 2.195(12) . ?
 Co1A N3A 2.193(12) . ?
 Co1B O2B 2.073(15) . ?
 Co1B O1B 2.10(3) . ?
 Co1B N4B 2.13(3) . ?
 Co1B N1B 2.161(12) . ?
 Co1B N3B 2.208(12) . ?
 Co1B N2B 2.087(12) . ?
 O2B C2B 1.40(3) . ?
 O2A C2A 1.28(3) . ?
 O1B C1B 1.33(2) . ?
 O1A C1A 1.35(2) . ?
 N4A C15A 1.445(17) . ?
 N4A C22A 1.506(15) . ?
 N4A C29A 1.448(17) . ?
 C1A C6A 1.379(16) . ?
 C1A C2A 1.396(14) . ?
 N4B C15B 1.466(16) . ?
 N4B C29B 1.455(17) . ?
 N4B C22B 1.483(15) . ?
 C6B H6B 0.9300 . ?
 C6B C1B 1.391(16) . ?
 C6B C5B 1.378(12) . ?
 C6A H6A 0.9300 . ?
 C6A C5A 1.387(12) . ?
 C1B C2B 1.402(15) . ?
 C2B C3B 1.398(15) . ?
 C2A C3A 1.403(12) . ?
 C4B H4B 0.9300 . ?
 C4B C3B 1.376(11) . ?
 C4B C5B 1.378(12) . ?
 C4A H4A 0.9300 . ?
 C4A C3A 1.377(11) . ?
 C4A C5A 1.375(11) . ?
 C15A H15A 0.9700 . ?
 C15A H15B 0.9700 . ?
 C15A C16A 1.495(18) . ?
 C22A H22A 0.9700 . ?
 C22A H22B 0.9700 . ?
 C22A C23A 1.488(18) . ?
 C15B H15C 0.9700 . ?
 C15B H15D 0.9700 . ?
 C15B C16B 1.535(18) . ?
 C29B H29C 0.9700 . ?
 C29B H29D 0.9700 . ?
 C29B C30B 1.512(17) . ?
 C28A H28A 0.9600 . ?
 C28A H28B 0.9600 . ?
 C28A H28C 0.9600 . ?
 C28A C27A 1.43(2) . ?
 C22B H22C 0.9700 . ?
 C22B H22D 0.9700 . ?
 C22B C23B 1.501(18) . ?
 C29A H29A 0.9700 . ?
 C29A H29B 0.9700 . ?
 C29A C30A 1.520(17) . ?
 C28B H28D 0.9600 . ?
 C28B H28E 0.9600 . ?
 C28B H28F 0.9600 . ?
 C28B C27B 1.43(2) . ?
 C21A H21A 0.9600 . ?
 C21A H21B 0.9600 . ?
 C21A H21C 0.9600 . ?
 C21A C20A 1.43(2) . ?
 C21B H21D 0.9600 . ?
 C21B H21E 0.9600 . ?
 C21B H21F 0.9600 . ?
 C21B C20B 1.40(2) . ?
 P1B F4B 1.6259 . ?
 P1B F1B 1.6219 . ?
 P1B F2B 1.6227 . ?
 P1B F3B 1.6235 . ?
 P1B F5B 1.6368 . ?
 P1B F6B 1.6372 . ?
 P1C F5C 1.5580 . ?
 P1C F1C 1.5349 . ?
 P1C F4C 1.5844 . ?
 P1C F6C 1.5720 . ?
 P1C F3C 1.5610 . ?
 P1C F2C 1.5763 . ?
 C34A H34A 0.9600 . ?
 C34A H34B 0.9600 . ?
 C34A H34C 0.9600 . ?
 C34A C33A 1.43(2) . ?
 C35B H35A 0.9600 . ?
 C35B H35B 0.9600 . ?
 C35B H35C 0.9600 . ?
 C35B C34B 1.43(2) . ?
 N1B C16B 1.3278 . ?
 N1B C20B 1.3338 . ?
 C16B C17B 1.3781 . ?
 C17B H17B 0.9300 . ?
 C17B C18B 1.3689 . ?
 C18B H18B 0.9300 . ?
 C18B C19B 1.3655 . ?
 C19B H19B 0.9300 . ?
 C19B C20B 1.3821 . ?
 N3B C30B 1.3280 . ?
 N3B C34B 1.3351 . ?
 C30B C31B 1.3776 . ?
 C31B H31B 0.9300 . ?
 C31B C32B 1.3686 . ?
 C32B H32B 0.9300 . ?
 C32B C33B 1.3657 . ?
 C33B H33B 0.9300 . ?
 C33B C34B 1.3829 . ?
 C34B H34D 0.9300 . ?
 N2B C23B 1.3271 . ?
 N2B C27B 1.3350 . ?
 C23B C24B 1.3778 . ?
 C24B H24B 0.9300 . ?
 C24B C25B 1.3684 . ?
 C25B H25B 0.9300 . ?
 C25B C26B 1.3665 . ?
 C26B H26B 0.9300 . ?
 C26B C27B 1.3821 . ?
 C27B H27B 0.9300 . ?
 N2A C23A 1.3277 . ?
 N2A C27A 1.3332 . ?
 C23A C24A 1.3788 . ?
 C24A H24A 0.9300 . ?
 C24A C25A 1.3678 . ?
 C25A H25A 0.9300 . ?
 C25A C26A 1.3652 . ?
 C26A H26A 0.9300 . ?
 C26A C27A 1.3831 . ?
 C27A H27A 0.9300 . ?
 N1A C20A 1.3271 . ?
 N1A C16A 1.3347 . ?
 C20A C19A 1.3790 . ?
 C19A H19A 0.9300 . ?
 C19A C18A 1.3693 . ?
 C18A H18A 0.9300 . ?
 C18A C17A 1.3653 . ?
 C17A H17A 0.9300 . ?
 C17A C16A 1.3821 . ?
 N3A C30A 1.3280 . ?
 N3A C33A 1.3351 . ?
 C30A C31A 1.3785 . ?
 C31A H31A 0.9300 . ?
 C31A C32A 1.3678 . ?
 C32A H32A 0.9300 . ?
 C32A C1I 1.3658 . ?
 C1I H1I 0.9300 . ?
 C1I C33A 1.3828 . ?
 C33A H33A 0.9300 . ?
 C3B C7B 1.5402 . ?
 C7B C8B 1.5409 . ?
 C7B C9B 1.5465 . ?
 C7B C10B 1.5460 . ?
 C8B H8BA 0.9600 . ?
 C8B H8BB 0.9600 . ?
 C8B H8BC 0.9600 . ?
 C9B H9BA 0.9600 . ?
 C9B H9BB 0.9600 . ?
 C9B H9BC 0.9600 . ?
 C10B H10D 0.9600 . ?
 C10B H10E 0.9600 . ?
 C10B H10F 0.9600 . ?
 C5B C11B 1.5392 . ?
 C11B C13B 1.5400 . ?
 C11B C14B 1.5472 . ?
 C11B C12B 1.5465 . ?
 C13B H13G 0.9600 . ?
 C13B H13H 0.9600 . ?
 C13B H13I 0.9600 . ?
 C14B H14G 0.9600 . ?
 C14B H14H 0.9600 . ?
 C14B H14I 0.9600 . ?
 C12B H12G 0.9600 . ?
 C12B H12H 0.9600 . ?
 C12B H12I 0.9600 . ?
 C10A H10A 0.9600 . ?
 C10A H10B 0.9600 . ?
 C10A H10C 0.9600 . ?
 C10A C7A 1.5404 . ?
 C7A C8A 1.5397 . ?
 C7A C3A 1.5461 . ?
 C7A C9A 1.5476 . ?
 C8A H8AA 0.9600 . ?
 C8A H8AB 0.9600 . ?
 C8A H8AC 0.9600 . ?
 C9A H9AA 0.9600 . ?
 C9A H9AB 0.9600 . ?
 C9A H9AC 0.9600 . ?
 C14A H14A 0.9600 . ?
 C14A H14B 0.9600 . ?
 C14A H14C 0.9600 . ?
 C14A C11A 1.5405 . ?
 C11A C13A 1.5389 . ?
 C11A C12A 1.5457 . ?
 C11A C5A 1.5460 . ?
 C11A C13C 1.540(16) . ?
 C11A C14C 1.531(16) . ?
 C11A C12C 1.550(16) . ?
 C13A H13A 0.9600 . ?
 C13A H13B 0.9600 . ?
 C13A H13C 0.9600 . ?
 C12A H12A 0.9600 . ?
 C12A H12B 0.9600 . ?
 C12A H12C 0.9600 . ?
 C13C H13D 0.9600 . ?
 C13C H13E 0.9600 . ?
 C13C H13F 0.9600 . ?
 C14C H14D 0.9600 . ?
 C14C H14E 0.9600 . ?
 C14C H14F 0.9600 . ?
 C12C H12D 0.9600 . ?
 C12C H12E 0.9600 . ?
 C12C H12F 0.9600 . ?
 P2 F3 1.6464 . ?
 P2 F4 1.6452 . ?
 P2 F5 1.6462 . ?
 P2 F6 1.6460 . ?
 P2 F7 1.6462 . ?
 P2 F8 1.6455 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O2A Co1A N4A 88.3(9) . . ?
 O2A Co1A N1A 92.1(5) . . ?
 O2A Co1A N3A 91.5(5) . . ?
 O1A Co1A O2A 79.9(10) . . ?
 O1A Co1A N4A 166.9(7) . . ?
 O1A Co1A N2A 104.3(9) . . ?
 O1A Co1A N1A 109.4(8) . . ?
 O1A Co1A N3A 97.4(8) . . ?
 N2A Co1A O2A 173.7(9) . . ?
 N2A Co1A N4A 87.1(8) . . ?
 N2A Co1A N1A 90.9(4) . . ?
 N2A Co1A N3A 83.4(4) . . ?
 N1A Co1A N4A 76.4(8) . . ?
 N3A Co1A N4A 77.1(8) . . ?
 N3A Co1A N1A 153.2(9) . . ?
 O2B Co1B O1B 82.2(9) . . ?
 O2B Co1B N4B 89.7(9) . . ?
 O2B Co1B N1B 92.2(5) . . ?
 O2B Co1B N3B 91.5(5) . . ?
 O2B Co1B N2B 174.6(10) . . ?
 O1B Co1B N4B 170.7(7) . . ?
 O1B Co1B N1B 106.7(8) . . ?
 O1B Co1B N3B 99.5(8) . . ?
 N4B Co1B N1B 77.9(8) . . ?
 N4B Co1B N3B 76.1(8) . . ?
 N1B Co1B N3B 153.8(9) . . ?
 N2B Co1B O1B 101.8(10) . . ?
 N2B Co1B N4B 86.0(9) . . ?
 N2B Co1B N1B 90.2(5) . . ?
 N2B Co1B N3B 84.2(4) . . ?
 C2B O2B Co1B 108.8(18) . . ?
 C2A O2A Co1A 111.8(18) . . ?
 C1B O1B Co1B 110(2) . . ?
 C1A O1A Co1A 112(2) . . ?
 C15A N4A Co1A 105.6(15) . . ?
 C15A N4A C22A 113.4(12) . . ?
 C15A N4A C29A 116.9(15) . . ?
 C22A N4A Co1A 97.7(17) . . ?
 C29A N4A Co1A 108.0(14) . . ?
 C29A N4A C22A 113.0(12) . . ?
 O1A C1A C6A 118(2) . . ?
 O1A C1A C2A 119(2) . . ?
 C6A C1A C2A 122.7(13) . . ?
 C15B N4B Co1B 106.0(16) . . ?
 C15B N4B C22B 111.9(13) . . ?
 C29B N4B Co1B 108.5(15) . . ?
 C29B N4B C15B 113.5(15) . . ?
 C29B N4B C22B 111.4(14) . . ?
 C22B N4B Co1B 104.8(18) . . ?
 C1B C6B H6B 121.5 . . ?
 C5B C6B H6B 121.5 . . ?
 C5B C6B C1B 117.0(15) . . ?
 C1A C6A H6A 121.3 . . ?
 C1A C6A C5A 117.4(14) . . ?
 C5A C6A H6A 121.3 . . ?
 O1B C1B C6B 122(2) . . ?
 O1B C1B C2B 119(2) . . ?
 C6B C1B C2B 118.8(13) . . ?
 O2B C2B C1B 119.1(16) . . ?
 C3B C2B O2B 117(2) . . ?
 C3B C2B C1B 123.6(16) . . ?
 O2A C2A C1A 116.7(17) . . ?
 O2A C2A C3A 124.0(19) . . ?
 C1A C2A C3A 119.3(13) . . ?
 C3B C4B H4B 119.7 . . ?
 C3B C4B C5B 120.6(13) . . ?
 C5B C4B H4B 119.7 . . ?
 C3A C4A H4A 118.3 . . ?
 C5A C4A H4A 118.3 . . ?
 C5A C4A C3A 123.5(12) . . ?
 N4A C15A H15A 109.8 . . ?
 N4A C15A H15B 109.8 . . ?
 N4A C15A C16A 109.6(17) . . ?
 H15A C15A H15B 108.2 . . ?
 C16A C15A H15A 109.8 . . ?
 C16A C15A H15B 109.8 . . ?
 N4A C22A H22A 106.3 . . ?
 N4A C22A H22B 106.3 . . ?
 H22A C22A H22B 106.4 . . ?
 C23A C22A N4A 124(2) . . ?
 C23A C22A H22A 106.3 . . ?
 C23A C22A H22B 106.3 . . ?
 N4B C15B H15C 109.8 . . ?
 N4B C15B H15D 109.8 . . ?
 N4B C15B C16B 109.3(17) . . ?
 H15C C15B H15D 108.3 . . ?
 C16B C15B H15C 109.8 . . ?
 C16B C15B H15D 109.8 . . ?
 N4B C29B H29C 109.1 . . ?
 N4B C29B H29D 109.1 . . ?
 N4B C29B C30B 112.5(18) . . ?
 H29C C29B H29D 107.8 . . ?
 C30B C29B H29C 109.1 . . ?
 C30B C29B H29D 109.1 . . ?
 H28A C28A H28B 109.5 . . ?
 H28A C28A H28C 109.5 . . ?
 H28B C28A H28C 109.5 . . ?
 C27A C28A H28A 109.5 . . ?
 C27A C28A H28B 109.5 . . ?
 C27A C28A H28C 109.5 . . ?
 N4B C22B H22C 108.2 . . ?
 N4B C22B H22D 108.2 . . ?
 N4B C22B C23B 116(2) . . ?
 H22C C22B H22D 107.3 . . ?
 C23B C22B H22C 108.2 . . ?
 C23B C22B H22D 108.2 . . ?
 N4A C29A H29A 109.9 . . ?
 N4A C29A H29B 109.9 . . ?
 N4A C29A C30A 108.7(16) . . ?
 H29A C29A H29B 108.3 . . ?
 C30A C29A H29A 109.9 . . ?
 C30A C29A H29B 109.9 . . ?
 H28D C28B H28E 109.5 . . ?
 H28D C28B H28F 109.5 . . ?
 H28E C28B H28F 109.5 . . ?
 C27B C28B H28D 109.5 . . ?
 C27B C28B H28E 109.5 . . ?
 C27B C28B H28F 109.5 . . ?
 H21A C21A H21B 109.5 . . ?
 H21A C21A H21C 109.5 . . ?
 H21B C21A H21C 109.5 . . ?
 C20A C21A H21A 109.5 . . ?
 C20A C21A H21B 109.5 . . ?
 C20A C21A H21C 109.5 . . ?
 H21D C21B H21E 109.5 . . ?
 H21D C21B H21F 109.5 . . ?
 H21E C21B H21F 109.5 . . ?
 C20B C21B H21D 109.5 . . ?
 C20B C21B H21E 109.5 . . ?
 C20B C21B H21F 109.5 . . ?
 F4B P1B F5B 90.2 . . ?
 F4B P1B F6B 89.9 . . ?
 F1B P1B F4B 90.0 . . ?
 F1B P1B F2B 90.1 . . ?
 F1B P1B F3B 179.95(10) . . ?
 F1B P1B F5B 90.6 . . ?
 F1B P1B F6B 89.4 . . ?
 F2B P1B F4B 179.78(13) . . ?
 F2B P1B F3B 89.9 . . ?
 F2B P1B F5B 89.9 . . ?
 F2B P1B F6B 90.0 . . ?
 F3B P1B F4B 90.0 . . ?
 F3B P1B F5B 89.4 . . ?
 F3B P1B F6B 90.5 . . ?
 F5B P1B F6B 179.89(6) . . ?
 F5C P1C F4C 88.7 . . ?
 F5C P1C F6C 176.2 . . ?
 F5C P1C F3C 89.3 . . ?
 F5C P1C F2C 91.5 . . ?
 F1C P1C F5C 90.0 . . ?
 F1C P1C F4C 94.5 . . ?
 F1C P1C F6C 93.0 . . ?
 F1C P1C F3C 179.24(6) . . ?
 F1C P1C F2C 89.1 . . ?
 F6C P1C F4C 93.3 . . ?
 F6C P1C F2C 86.3 . . ?
 F3C P1C F4C 85.7 . . ?
 F3C P1C F6C 87.7 . . ?
 F3C P1C F2C 90.8 . . ?
 F2C P1C F4C 176.5 . . ?
 H34A C34A H34B 109.5 . . ?
 H34A C34A H34C 109.5 . . ?
 H34B C34A H34C 109.5 . . ?
 C33A C34A H34A 109.5 . . ?
 C33A C34A H34B 109.5 . . ?
 C33A C34A H34C 109.5 . . ?
 H35A C35B H35B 109.5 . . ?
 H35A C35B H35C 109.5 . . ?
 H35B C35B H35C 109.5 . . ?
 C34B C35B H35A 109.5 . . ?
 C34B C35B H35B 109.5 . . ?
 C34B C35B H35C 109.5 . . ?
 C16B N1B Co1B 112.7(12) . . ?
 C16B N1B C20B 115.9 . . ?
 C20B N1B Co1B 131.1(12) . . ?
 N1B C16B C15B 115.8(17) . . ?
 N1B C16B C17B 124.5 . . ?
 C17B C16B C15B 119.6(17) . . ?
 C16B C17B H17B 120.8 . . ?
 C18B C17B C16B 118.4 . . ?
 C18B C17B H17B 120.8 . . ?
 C17B C18B H18B 120.7 . . ?
 C19B C18B C17B 118.6 . . ?
 C19B C18B H18B 120.7 . . ?
 C18B C19B H19B 120.5 . . ?
 C18B C19B C20B 119.0 . . ?
 C20B C19B H19B 120.5 . . ?
 N1B C20B C21B 119.1(18) . . ?
 N1B C20B C19B 123.6 . . ?
 C19B C20B C21B 117.2(18) . . ?
 C30B N3B Co1B 116.8(11) . . ?
 C30B N3B C34B 115.9 . . ?
 C34B N3B Co1B 126.4(11) . . ?
 N3B C30B C29B 110.5(18) . . ?
 N3B C30B C31B 124.5 . . ?
 C31B C30B C29B 124.9(18) . . ?
 C30B C31B H31B 120.8 . . ?
 C32B C31B C30B 118.5 . . ?
 C32B C31B H31B 120.8 . . ?
 C31B C32B H32B 120.7 . . ?
 C33B C32B C31B 118.5 . . ?
 C33B C32B H32B 120.7 . . ?
 C32B C33B H33B 120.4 . . ?
 C32B C33B C34B 119.1 . . ?
 C34B C33B H33B 120.4 . . ?
 N3B C34B C35B 123(2) . . ?
 N3B C34B C33B 123.5 . . ?
 N3B C34B H34D 118.3 . . ?
 C33B C34B C35B 112(2) . . ?
 C33B C34B H34D 118.3 . . ?
 C23B N2B Co1B 109.5(13) . . ?
 C23B N2B C27B 115.8 . . ?
 C27B N2B Co1B 133.7(12) . . ?
 N2B C23B C22B 120.6(16) . . ?
 N2B C23B C24B 124.6 . . ?
 C24B C23B C22B 114.8(15) . . ?
 C23B C24B H24B 120.8 . . ?
 C25B C24B C23B 118.5 . . ?
 C25B C24B H24B 120.8 . . ?
 C24B C25B H25B 120.7 . . ?
 C26B C25B C24B 118.5 . . ?
 C26B C25B H25B 120.7 . . ?
 C25B C26B H26B 120.5 . . ?
 C25B C26B C27B 119.0 . . ?
 C27B C26B H26B 120.5 . . ?
 N2B C27B C28B 123(3) . . ?
 N2B C27B C26B 123.6 . . ?
 N2B C27B H27B 118.2 . . ?
 C26B C27B C28B 113(3) . . ?
 C26B C27B H27B 118.2 . . ?
 C23A N2A Co1A 110.4(11) . . ?
 C23A N2A C27A 115.9 . . ?
 C27A N2A Co1A 132.9(11) . . ?
 N2A C23A C22A 118.5(14) . . ?
 N2A C23A C24A 124.4 . . ?
 C24A C23A C22A 117.1(14) . . ?
 C23A C24A H24A 120.7 . . ?
 C25A C24A C23A 118.5 . . ?
 C25A C24A H24A 120.7 . . ?
 C24A C25A H25A 120.7 . . ?
 C26A C25A C24A 118.5 . . ?
 C26A C25A H25A 120.7 . . ?
 C25A C26A H26A 120.5 . . ?
 C25A C26A C27A 119.1 . . ?
 C27A C26A H26A 120.5 . . ?
 N2A C27A C28A 114(4) . . ?
 N2A C27A C26A 123.5 . . ?
 N2A C27A H27A 118.2 . . ?
 C26A C27A C28A 123(4) . . ?
 C26A C27A H27A 118.2 . . ?
 C20A N1A Co1A 130.3(12) . . ?
 C20A N1A C16A 115.9 . . ?
 C16A N1A Co1A 112.4(13) . . ?
 N1A C20A C21A 116.7(18) . . ?
 N1A C20A C19A 124.5 . . ?
 C19A C20A C21A 118.6(18) . . ?
 C20A C19A H19A 120.8 . . ?
 C18A C19A C20A 118.4 . . ?
 C18A C19A H19A 120.8 . . ?
 C19A C18A H18A 120.7 . . ?
 C17A C18A C19A 118.5 . . ?
 C17A C18A H18A 120.7 . . ?
 C18A C17A H17A 120.5 . . ?
 C18A C17A C16A 119.1 . . ?
 C16A C17A H17A 120.5 . . ?
 N1A C16A C15A 118.2(17) . . ?
 N1A C16A C17A 123.5 . . ?
 C17A C16A C15A 118.3(17) . . ?
 C30A N3A Co1A 112.5(11) . . ?
 C30A N3A C33A 115.9 . . ?
 C33A N3A Co1A 130.6(11) . . ?
 N3A C30A C29A 119.6(16) . . ?
 N3A C30A C31A 124.4 . . ?
 C31A C30A C29A 116.0(16) . . ?
 C30A C31A H31A 120.7 . . ?
 C32A C31A C30A 118.5 . . ?
 C32A C31A H31A 120.7 . . ?
 C31A C32A H32A 120.7 . . ?
 C1I C32A C31A 118.6 . . ?
 C1I C32A H32A 120.7 . . ?
 C32A C1I H1I 120.5 . . ?
 C32A C1I C33A 119.0 . . ?
 C33A C1I H1I 120.5 . . ?
 N3A C33A C34A 120(2) . . ?
 N3A C33A C1I 123.6 . . ?
 N3A C33A H33A 118.2 . . ?
 C1I C33A C34A 116(2) . . ?
 C1I C33A H33A 118.2 . . ?
 C2B C3B C7B 124.7(15) . . ?
 C4B C3B C2B 116.0(14) . . ?
 C4B C3B C7B 119.3(13) . . ?
 C3B C7B C8B 112.4 . . ?
 C3B C7B C9B 109.5 . . ?
 C3B C7B C10B 109.5 . . ?
 C8B C7B C9B 108.1 . . ?
 C8B C7B C10B 108.0 . . ?
 C10B C7B C9B 109.4 . . ?
 C7B C8B H8BA 109.5 . . ?
 C7B C8B H8BB 109.5 . . ?
 C7B C8B H8BC 109.5 . . ?
 H8BA C8B H8BB 109.5 . . ?
 H8BA C8B H8BC 109.5 . . ?
 H8BB C8B H8BC 109.5 . . ?
 C7B C9B H9BA 109.5 . . ?
 C7B C9B H9BB 109.5 . . ?
 C7B C9B H9BC 109.5 . . ?
 H9BA C9B H9BB 109.5 . . ?
 H9BA C9B H9BC 109.5 . . ?
 H9BB C9B H9BC 109.5 . . ?
 C7B C10B H10D 109.5 . . ?
 C7B C10B H10E 109.5 . . ?
 C7B C10B H10F 109.5 . . ?
 H10D C10B H10E 109.5 . . ?
 H10D C10B H10F 109.5 . . ?
 H10E C10B H10F 109.5 . . ?
 C6B C5B C4B 123.9(16) . . ?
 C6B C5B C11B 119.7(15) . . ?
 C4B C5B C11B 116.4(12) . . ?
 C5B C11B C13B 112.4 . . ?
 C5B C11B C14B 109.5 . . ?
 C5B C11B C12B 109.4 . . ?
 C13B C11B C14B 108.1 . . ?
 C13B C11B C12B 108.1 . . ?
 C12B C11B C14B 109.3 . . ?
 C11B C13B H13G 109.5 . . ?
 C11B C13B H13H 109.5 . . ?
 C11B C13B H13I 109.5 . . ?
 H13G C13B H13H 109.5 . . ?
 H13G C13B H13I 109.5 . . ?
 H13H C13B H13I 109.5 . . ?
 C11B C14B H14G 109.5 . . ?
 C11B C14B H14H 109.5 . . ?
 C11B C14B H14I 109.5 . . ?
 H14G C14B H14H 109.5 . . ?
 H14G C14B H14I 109.5 . . ?
 H14H C14B H14I 109.5 . . ?
 C11B C12B H12G 109.5 . . ?
 C11B C12B H12H 109.5 . . ?
 C11B C12B H12I 109.5 . . ?
 H12G C12B H12H 109.5 . . ?
 H12G C12B H12I 109.5 . . ?
 H12H C12B H12I 109.5 . . ?
 H10A C10A H10B 109.5 . . ?
 H10A C10A H10C 109.5 . . ?
 H10B C10A H10C 109.5 . . ?
 C7A C10A H10A 109.5 . . ?
 C7A C10A H10B 109.5 . . ?
 C7A C10A H10C 109.5 . . ?
 C10A C7A C3A 109.4 . . ?
 C10A C7A C9A 109.4 . . ?
 C8A C7A C10A 112.4 . . ?
 C8A C7A C3A 108.1 . . ?
 C8A C7A C9A 108.1 . . ?
 C3A C7A C9A 109.3 . . ?
 C7A C8A H8AA 109.5 . . ?
 C7A C8A H8AB 109.5 . . ?
 C7A C8A H8AC 109.5 . . ?
 H8AA C8A H8AB 109.5 . . ?
 H8AA C8A H8AC 109.5 . . ?
 H8AB C8A H8AC 109.5 . . ?
 C2A C3A C7A 122.7(13) . . ?
 C4A C3A C2A 117.0(12) . . ?
 C4A C3A C7A 120.2(11) . . ?
 C7A C9A H9AA 109.5 . . ?
 C7A C9A H9AB 109.5 . . ?
 C7A C9A H9AC 109.5 . . ?
 H9AA C9A H9AB 109.5 . . ?
 H9AA C9A H9AC 109.5 . . ?
 H9AB C9A H9AC 109.5 . . ?
 H14A C14A H14B 109.5 . . ?
 H14A C14A H14C 109.5 . . ?
 H14B C14A H14C 109.5 . . ?
 C11A C14A H14A 109.5 . . ?
 C11A C14A H14B 109.5 . . ?
 C11A C14A H14C 109.5 . . ?
 C14A C11A C12A 109.5 . . ?
 C14A C11A C5A 109.4 . . ?
 C13A C11A C14A 112.4 . . ?
 C13A C11A C12A 108.1 . . ?
 C13A C11A C5A 108.1 . . ?
 C12A C11A C5A 109.4 . . ?
 C5A C11A C12C 106(3) . . ?
 C13C C11A C5A 102(3) . . ?
 C13C C11A C12C 113.9(16) . . ?
 C14C C11A C5A 103(3) . . ?
 C14C C11A C13C 115.6(16) . . ?
 C14C C11A C12C 114.3(18) . . ?
 C11A C13A H13A 109.5 . . ?
 C11A C13A H13B 109.5 . . ?
 C11A C13A H13C 109.5 . . ?
 H13A C13A H13B 109.5 . . ?
 H13A C13A H13C 109.5 . . ?
 H13B C13A H13C 109.5 . . ?
 C11A C12A H12A 109.5 . . ?
 C11A C12A H12B 109.5 . . ?
 C11A C12A H12C 109.5 . . ?
 H12A C12A H12B 109.5 . . ?
 H12A C12A H12C 109.5 . . ?
 H12B C12A H12C 109.5 . . ?
 C6A C5A C11A 123.3(14) . . ?
 C4A C5A C6A 120.0(14) . . ?
 C4A C5A C11A 116.6(14) . . ?
 C11A C13C H13D 109.5 . . ?
 C11A C13C H13E 109.5 . . ?
 C11A C13C H13F 109.5 . . ?
 H13D C13C H13E 109.5 . . ?
 H13D C13C H13F 109.5 . . ?
 H13E C13C H13F 109.5 . . ?
 C11A C14C H14D 109.5 . . ?
 C11A C14C H14E 109.5 . . ?
 C11A C14C H14F 109.5 . . ?
 H14D C14C H14E 109.5 . . ?
 H14D C14C H14F 109.5 . . ?
 H14E C14C H14F 109.5 . . ?
 C11A C12C H12D 109.5 . . ?
 C11A C12C H12E 109.5 . . ?
 C11A C12C H12F 109.5 . . ?
 H12D C12C H12E 109.5 . . ?
 H12D C12C H12F 109.5 . . ?
 H12E C12C H12F 109.5 . . ?
 F4 P2 F3 90.0 . . ?
 F4 P2 F5 90.0 . . ?
 F4 P2 F6 179.95(12) . . ?
 F4 P2 F7 90.0 . . ?
 F4 P2 F8 90.0 . . ?
 F5 P2 F3 179.96(10) . . ?
 F5 P2 F7 90.0 . . ?
 F6 P2 F3 90.0 . . ?
 F6 P2 F5 90.0 . . ?
 F6 P2 F7 90.0 . . ?
 F7 P2 F3 90.0 . . ?
 F8 P2 F3 90.0 . . ?
 F8 P2 F5 90.0 . . ?
 F8 P2 F6 90.0 . . ?
 F8 P2 F7 179.99(5) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Co1A O2A C2A C1A 5.6(16) . . . . ?
 Co1A O2A C2A C3A -176.1(11) . . . . ?
 Co1A O1A C1A C6A 177.2(9) . . . . ?
 Co1A O1A C1A C2A -1.4(15) . . . . ?
 Co1A N4A C15A C16A 45.0(17) . . . . ?
 Co1A N4A C22A C23A 14.8(17) . . . . ?
 Co1A N4A C29A C30A -39.7(16) . . . . ?
 Co1A N2A C23A C22A 10.6(12) . . . . ?
 Co1A N2A C23A C24A -170.6(6) . . . . ?
 Co1A N2A C27A C28A -10(4) . . . . ?
 Co1A N2A C27A C26A 167.4(8) . . . . ?
 Co1A N1A C20A C21A -8.5(16) . . . . ?
 Co1A N1A C20A C19A 165.9(8) . . . . ?
 Co1A N1A C16A C15A 8.9(12) . . . . ?
 Co1A N1A C16A C17A -169.1(6) . . . . ?
 Co1A N3A C30A C29A -12.2(11) . . . . ?
 Co1A N3A C30A C31A 169.7(6) . . . . ?
 Co1A N3A C33A C34A 12(2) . . . . ?
 Co1A N3A C33A C1I -168.1(8) . . . . ?
 Co1B O2B C2B C1B 3.0(15) . . . . ?
 Co1B O2B C2B C3B -177.3(10) . . . . ?
 Co1B O1B C1B C6B 176.6(9) . . . . ?
 Co1B O1B C1B C2B -1.8(15) . . . . ?
 Co1B N4B C15B C16B 45.2(16) . . . . ?
 Co1B N4B C29B C30B -43.7(19) . . . . ?
 Co1B N4B C22B C23B 15.3(16) . . . . ?
 Co1B N1B C16B C15B 0.9(11) . . . . ?
 Co1B N1B C16B C17B -175.1(6) . . . . ?
 Co1B N1B C20B C21B -3.2(16) . . . . ?
 Co1B N1B C20B C19B 173.4(8) . . . . ?
 Co1B N3B C30B C29B -13.9(11) . . . . ?
 Co1B N3B C30B C31B 169.9(6) . . . . ?
 Co1B N3B C34B C35B -3(2) . . . . ?
 Co1B N3B C34B C33B -169.5(7) . . . . ?
 Co1B N2B C23B C22B 11.6(12) . . . . ?
 Co1B N2B C23B C24B -170.0(7) . . . . ?
 Co1B N2B C27B C28B -9(3) . . . . ?
 Co1B N2B C27B C26B 166.2(9) . . . . ?
 O2B C2B C3B C4B 178.5(14) . . . . ?
 O2B C2B C3B C7B -2(2) . . . . ?
 O2A C2A C3A C4A -176.3(16) . . . . ?
 O2A C2A C3A C7A 0(2) . . . . ?
 O1B C1B C2B O2B -0.9(19) . . . . ?
 O1B C1B C2B C3B 179.5(15) . . . . ?
 O1A C1A C6A C5A 179.5(14) . . . . ?
 O1A C1A C2A O2A -3.1(19) . . . . ?
 O1A C1A C2A C3A 178.5(13) . . . . ?
 N4A C15A C16A N1A -38(2) . . . . ?
 N4A C15A C16A C17A 139.8(14) . . . . ?
 N4A C22A C23A N2A -19(2) . . . . ?
 N4A C22A C23A C24A 161.7(12) . . . . ?
 N4A C29A C30A N3A 36.6(18) . . . . ?
 N4A C29A C30A C31A -145.2(12) . . . . ?
 C1A C6A C5A C4A 2(2) . . . . ?
 C1A C6A C5A C11A 179.6(13) . . . . ?
 C1A C2A C3A C4A 2(2) . . . . ?
 C1A C2A C3A C7A 177.9(10) . . . . ?
 N4B C15B C16B N1B -31.7(19) . . . . ?
 N4B C15B C16B C17B 144.5(13) . . . . ?
 N4B C29B C30B N3B 38.4(19) . . . . ?
 N4B C29B C30B C31B -145.5(14) . . . . ?
 N4B C22B C23B N2B -19.6(19) . . . . ?
 N4B C22B C23B C24B 161.8(11) . . . . ?
 C6B C1B C2B O2B -179.3(14) . . . . ?
 C6B C1B C2B C3B 1.1(16) . . . . ?
 C6B C5B C11B C13B -111.7(13) . . . . ?
 C6B C5B C11B C14B 128.1(13) . . . . ?
 C6B C5B C11B C12B 8.3(13) . . . . ?
 C6A C1A C2A O2A 178.4(15) . . . . ?
 C6A C1A C2A C3A 0.0(16) . . . . ?
 C1B C6B C5B C4B 1(2) . . . . ?
 C1B C6B C5B C11B 179.3(11) . . . . ?
 C1B C2B C3B C4B -2(2) . . . . ?
 C1B C2B C3B C7B 178.1(11) . . . . ?
 C2B C3B C7B C8B 60.6(13) . . . . ?
 C2B C3B C7B C9B -59.5(13) . . . . ?
 C2B C3B C7B C10B -179.4(13) . . . . ?
 C2A C1A C6A C5A -2.0(16) . . . . ?
 C4B C3B C7B C8B -119.5(15) . . . . ?
 C4B C3B C7B C9B 120.4(15) . . . . ?
 C4B C3B C7B C10B 0.5(15) . . . . ?
 C4B C5B C11B C13B 66.5(18) . . . . ?
 C4B C5B C11B C14B -53.6(18) . . . . ?
 C4B C5B C11B C12B -173.4(18) . . . . ?
 C15A N4A C22A C23A 125(2) . . . . ?
 C15A N4A C29A C30A -158.4(19) . . . . ?
 C22A N4A C15A C16A -61(3) . . . . ?
 C22A N4A C29A C30A 67(2) . . . . ?
 C22A C23A C24A C25A 179.6(13) . . . . ?
 C15B N4B C29B C30B -161(2) . . . . ?
 C15B N4B C22B C23B 130(2) . . . . ?
 C15B C16B C17B C18B -175.1(12) . . . . ?
 C29B N4B C15B C16B 164.2(19) . . . . ?
 C29B N4B C22B C23B -102(2) . . . . ?
 C29B C30B C31B C32B -174.7(13) . . . . ?
 C22B N4B C15B C16B -69(3) . . . . ?
 C22B N4B C29B C30B 71(3) . . . . ?
 C22B C23B C24B C25B 179.5(13) . . . . ?
 C29A N4A C15A C16A 165.0(19) . . . . ?
 C29A N4A C22A C23A -99(2) . . . . ?
 C29A C30A C31A C32A -177.3(11) . . . . ?
 C21A C20A C19A C18A 175.1(17) . . . . ?
 N1B C16B C17B C18B 0.8 . . . . ?
 C16B N1B C20B C21B -177.4(17) . . . . ?
 C16B N1B C20B C19B -0.9 . . . . ?
 C16B C17B C18B C19B -1.1 . . . . ?
 C17B C18B C19B C20B 0.6 . . . . ?
 C18B C19B C20B C21B 177.1(17) . . . . ?
 C18B C19B C20B N1B 0.5 . . . . ?
 C20B N1B C16B C15B 176.2(12) . . . . ?
 C20B N1B C16B C17B 0.2 . . . . ?
 N3B C30B C31B C32B 0.9 . . . . ?
 C30B N3B C34B C35B 166(2) . . . . ?
 C30B N3B C34B C33B -0.9 . . . . ?
 C30B C31B C32B C33B -1.2 . . . . ?
 C31B C32B C33B C34B 0.6 . . . . ?
 C32B C33B C34B C35B -168(2) . . . . ?
 C32B C33B C34B N3B 0.5 . . . . ?
 C34B N3B C30B C29B 176.4(11) . . . . ?
 C34B N3B C30B C31B 0.2 . . . . ?
 N2B C23B C24B C25B 1.0 . . . . ?
 C23B N2B C27B C28B -176(3) . . . . ?
 C23B N2B C27B C26B -0.7 . . . . ?
 C23B C24B C25B C26B -1.3 . . . . ?
 C24B C25B C26B C27B 0.7 . . . . ?
 C25B C26B C27B C28B 176(2) . . . . ?
 C25B C26B C27B N2B 0.4 . . . . ?
 C27B N2B C23B C22B -178.4(14) . . . . ?
 C27B N2B C23B C24B 0.0 . . . . ?
 N2A C23A C24A C25A 0.8 . . . . ?
 C23A N2A C27A C28A -178(4) . . . . ?
 C23A N2A C27A C26A -1.0 . . . . ?
 C23A C24A C25A C26A -1.2 . . . . ?
 C24A C25A C26A C27A 0.6 . . . . ?
 C25A C26A C27A C28A 177(4) . . . . ?
 C25A C26A C27A N2A 0.6 . . . . ?
 C27A N2A C23A C22A -178.5(13) . . . . ?
 C27A N2A C23A C24A 0.3 . . . . ?
 N1A C20A C19A C18A 0.8 . . . . ?
 C20A N1A C16A C15A 177.1(12) . . . . ?
 C20A N1A C16A C17A -0.9 . . . . ?
 C20A C19A C18A C17A -1.2 . . . . ?
 C19A C18A C17A C16A 0.6 . . . . ?
 C18A C17A C16A C15A -177.5(12) . . . . ?
 C18A C17A C16A N1A 0.4 . . . . ?
 C16A N1A C20A C21A -174.2(17) . . . . ?
 C16A N1A C20A C19A 0.2 . . . . ?
 N3A C30A C31A C32A 0.9 . . . . ?
 C30A N3A C33A C34A 179(2) . . . . ?
 C30A N3A C33A C1I -0.9 . . . . ?
 C30A C31A C32A C1I -1.2 . . . . ?
 C31A C32A C1I C33A 0.6 . . . . ?
 C32A C1I C33A C34A -179(2) . . . . ?
 C32A C1I C33A N3A 0.5 . . . . ?
 C33A N3A C30A C29A 178.3(12) . . . . ?
 C33A N3A C30A C31A 0.2 . . . . ?
 C3B C4B C5B C6B -2(3) . . . . ?
 C3B C4B C5B C11B 179.7(13) . . . . ?
 C5B C6B C1B O1B -179.0(15) . . . . ?
 C5B C6B C1B C2B -0.6(15) . . . . ?
 C5B C4B C3B C2B 2(3) . . . . ?
 C5B C4B C3B C7B -177.6(14) . . . . ?
 C10A C7A C3A C2A -177.8(12) . . . . ?
 C10A C7A C3A C4A -2.1(14) . . . . ?
 C8A C7A C3A C2A 59.4(12) . . . . ?
 C8A C7A C3A C4A -124.8(14) . . . . ?
 C3A C4A C5A C6A 0(3) . . . . ?
 C3A C4A C5A C11A -177.7(15) . . . . ?
 C9A C7A C3A C2A -58.1(12) . . . . ?
 C9A C7A C3A C4A 117.7(14) . . . . ?
 C14A C11A C5A C6A 129(2) . . . . ?
 C14A C11A C5A C4A -53(2) . . . . ?
 C13A C11A C5A C6A -108(2) . . . . ?
 C13A C11A C5A C4A 69(2) . . . . ?
 C12A C11A C5A C6A 9(2) . . . . ?
 C12A C11A C5A C4A -173(2) . . . . ?
 C5A C4A C3A C2A -2(3) . . . . ?
 C5A C4A C3A C7A -178.1(15) . . . . ?
 C13C C11A C5A C6A -163(2) . . . . ?
 C13C C11A C5A C4A 14(2) . . . . ?
 C14C C11A C5A C6A 77(3) . . . . ?
 C14C C11A C5A C4A -106(3) . . . . ?
 C12C C11A C5A C6A -44(3) . . . . ?
 C12C C11A C5A C4A 134(2) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 440 electrons were 
found in a volume of 1428Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.125[C7H8] per Unit Cell 
which account for 450 electrons 
per unit cell.
;
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.048 0.125 0.205 357.2 109.5 '2 C7H8'
 2 0.408 -0.125 0.795 357.2 109.8 '2 C7H8'
 3 -0.938 0.375 0.705 357.2 109.5 '2 C7H8'
 4 -0.672 0.625 0.295 357.2 109.8 '2 C7H8'

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;


data_Me2tpa_290MPa
_audit_creation_date               2024-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;

_publ_contact_author_name        'Stephen A. Moggach'                                
_publ_contact_author_address                                                    
;                                                                               
Prof Stephen Moggach
Professor of Structural Chemistry
Chemistry, M310
School of Molecular Sciences
The University of Western Australia
35 Stirling Hwy, Crawley, WA 6009
AUSTRALIA
;                                                                               
                                                                                
_publ_contact_author_phone       '+61 8 6488 7107'                              
_publ_contact_author_email       'stephen.moggach@uwa.edu.au'            
        
_chemical_name_common             'Co(Me2tpa)(dbdiox)'
_chemical_name_systematic          
'Cobalt(bis(2-pyridyl-3-methyl)(pyridyl)amine)(3,5-di-tert-butyl-1,2-dioxolene)'
_chemical_formula_moiety           'C34 H42 Co N4 O2, [P F6], [C7 H8]'
_chemical_formula_sum              'C41 H50 Co F6 N4 O2 P'
_chemical_formula_weight           834.75
_chemical_melting_point            ?

# CIF VALIDATION:

# start Validation Reply Form
_vrf_ATOM007_Me2tpa_290MPa
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured. This meant that
the anisotropic displacements parameters could not be refined.
;

_vrf_THETM01_Me2tpa_290MPa
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured.
;

_vrf_PLAT029_Me2tpa_290MPa
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.485 Why?
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured.
;

_vrf_PLAT201_Me2tpa_290MPa
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 41 Report
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured. This meant that
the anisotropic displacements parameters could not be refined.
;

_vrf_PLAT202_Me2tpa_290MPa
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent ......... 55 Check
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured. This meant that
the anisotropic displacements parameters could not be refined.
;

_vrf_PLAT412_Me2tpa_290MPa
;
PROBLEM: Short Intra XH3 .. XHn H4B ..H10F . 1.67 Ang.
RESPONSE: The structure is at high-pressure.
;

_vrf_PLAT084_Me2tpa_290MPa
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.45 Report
RESPONSE: Data was collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT242_Me2tpa_290MPa
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of C11B Check
RESPONSE: C11B is the central atom of a tertiary-butyl group. The
three methyl groups connected to it are free to rotate.
;

_vrf_PLAT341_Me2tpa_290MPa
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02696 Ang.
RESPONSE: Data was collected at high pressure using a diamond anvil cell
which limits data quality othrough shading of reflections, reducing the
data completeness to < 40% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT910_Me2tpa_290MPa
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 31 Note
RESPONSE: See below for sections 4 and 5 of PLATON ckf.
Section 4
===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured Total Missing
-------------------------------------------------------------------------------
 18.89     0.455     0.807         3814     3078      736

Note: The Reported Completeness refers to the Actual H,K,L Index Range


Section 5
===============================================================================
R-Value Statistics as a Function of Resolution (in Resolution Shell)
===============================================================================
Theta sin(Th)/L    #     R1    wR2      S     Rs av(I/SigW)   av(I)    av(SigW)
-------------------------------------------------------------------------------
 12.38  0.302   1001  0.131  0.454  2.088  0.049   4.06     7894.03     1567.47
 15.68  0.380    906  0.151  0.427  1.693  0.097   3.32     1951.60      434.02
 18.02  0.435    822  0.159  0.458  1.286  0.259   2.07      848.66      299.84
 18.89  0.455    349  0.137  0.451  0.977  0.468   1.47      557.15      304.25

R(sig) = sum(sig(I)) / sum(I) =  0.0788

-------------------------------------------------------------------------------
From FCF: R1 = 0.1402(   2003), wR2 = 0.4455(   3078), S =   1.757
From CIF: R1 = 0.1402(   2003), wR2 = 0.4455(   3078), S =   1.757, Npar =  276

No (SHELXL) Optimized Weights:  wR2 = 0.3727         , S =    7.23
;

_vrf_PLAT911_Me2tpa_290MPa
;

PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.455 705 Report
RESPONSE: See response to previous query (PLAT910).
;

# end Validation Reply Form

loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     11.5300(7)
_cell_length_b                     31.757(2)
_cell_length_c                     21.982(11)
_cell_angle_alpha                  90
_cell_angle_beta                   94.042(12)
_cell_angle_gamma                  90
_cell_volume                       8029(4)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      7090
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        18.8190
_cell_measurement_theta_min        3.2760
_shelx_estimated_absorpt_T_max     0.974
_shelx_estimated_absorpt_T_min     0.934
_exptl_absorpt_coefficient_mu      0.536
_exptl_absorpt_correction_T_max    0.7443
_exptl_absorpt_correction_T_min    0.4215
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1115 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.5663.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dull dark green'
_exptl_crystal_colour_lustre       dull
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.381
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               3488
_exptl_crystal_size_max            0.13
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1142
_diffrn_reflns_av_unetI/netI       0.0788
_diffrn_reflns_Laue_measured_fraction_full  0.485
_diffrn_reflns_Laue_measured_fraction_max  0.485
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         28
_diffrn_reflns_limit_k_min         -28
_diffrn_reflns_limit_l_max         8
_diffrn_reflns_limit_l_min         -7
_diffrn_reflns_number              21582
_diffrn_reflns_point_group_measured_fraction_full  0.485
_diffrn_reflns_point_group_measured_fraction_max  0.485
_diffrn_reflns_theta_full          18.887
_diffrn_reflns_theta_max           18.887
_diffrn_reflns_theta_min           3.218
_diffrn_ambient_temperature        293(2)
_diffrn_ambient_pressure           290000
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.485
_diffrn_measured_fraction_theta_max  0.485
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -40.00 -15.00   0.50  300.00    --   13.12  77.00 -20.00   50
  2  ω     -1.00  24.00   0.50  300.00    --   13.12 -77.00-146.00   50
  3  ω    -53.00 -28.00   0.50  300.00    --  -13.27  77.00 -20.00   50
  4  ω    -25.00   1.00   0.50  300.00    --   13.12 -19.00-180.00   52
  5  ω     -4.00  18.00   0.50  300.00    --   13.12 -57.00  30.00   44
  6  ω     68.00  96.00   0.50  300.00    --   13.12 178.00  90.00   56
  7  ω     -3.00  51.00   0.50  300.00    --   13.12 -67.00  23.00  108
  8  ω     38.00  66.00   0.50  300.00    --   13.12 -99.00-150.00   56
  9  ω     51.00  76.00   0.50  300.00    --   13.12 -97.00-143.00   50
 10  ω     -4.00  18.00   0.50  300.00    --   13.12 -57.00   0.00   44
 11  ω    -41.00  -2.00   0.50  300.00    --   13.12  53.00 -17.00   78
 12  ω     31.00  56.00   0.50  300.00    --   13.12 -99.00  30.00   50
 13  ω    -43.00  -8.00   0.50  300.00    --   13.12  26.00  -8.00   70
 14  ω     11.00  37.00   0.50  300.00    --   13.12-114.00  45.00   52
 15  ω      9.00  34.00   0.50  300.00    --   13.12 -57.00-180.00   50
 16  ω    -22.00   3.00   0.50  300.00    --  -13.27 -53.00  17.00   50
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Rigaku XtaLAB Synergy S'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2003
_reflns_number_total               3078
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max           1.015
_refine_diff_density_min           -0.522
_refine_diff_density_rms           0.121
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.757
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       276
_refine_ls_number_reflns           3078
_refine_ls_number_restraints       269
_refine_ls_R_factor_all            0.1909
_refine_ls_R_factor_gt             0.1402
_refine_ls_restrained_S_all        1.722
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3848
_refine_ls_wR_factor_ref           0.4455
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20A-C21A = C33A-C34A = C28A-C27A = C21B-C20B = C35B-C34B = C28B-C27B
 1.43 with sigma of 0.02
 N4A-C15A = N4A-C29A = N4A-C22A = N4B-C15B = N4B-C22B = N4B-C29B
 1.473 with sigma of 0.02
 C22A-C23A = C29A-C30A = C16A-C15A = C16B-C15B = C30B-C29B = C22B-C23B
 1.493 with sigma of 0.02
 C3A-C2A = C4A-C3A = C5A-C4A = C6A-C5A = C6A-C1A = C2A-C1A = C3B-C2B = C4B-C3B
 = C5B-C4B = C6B-C5B = C6B-C1B = C2B-C1B
 1.4 with sigma of 0.02
 C3B-C5B
 2.4 with sigma of 0.02
 C4B-C6B
 2.4 with sigma of 0.02
 C5B-C1B
 2.4 with sigma of 0.02
 C1B-C3B
 2.4 with sigma of 0.02
 C2B-C4B
 2.4 with sigma of 0.02
 C2A-C4A
 2.4 with sigma of 0.02
 C3A-C5A
 2.4 with sigma of 0.02
 C4A-C6A
 2.4 with sigma of 0.02
 C5A-C1A
 2.4 with sigma of 0.02
 C6A-C2A
 2.4 with sigma of 0.02
 C1A-C3A
 2.4 with sigma of 0.02
 N2A-C23A \\sim N2A-C27A
 with sigma of 0.02
 C14C-C11A \\sim C13C-C11A \\sim C13A-C11A \\sim C12C-C11A \\sim C12A-C11A
\\sim C11A-C14A
 with sigma of 0.02
 C11A-C12A \\sim C11A-C12C
 with sigma of 0.02
 C13C-C14C \\sim C14C-C12C
 with sigma of 0.02
 C11B-C13B \\sim C11B-C14B \\sim C11B-C12B \\sim C11B-C5B
 with sigma of 0.02
 C4B-C5B \\sim C3B-C4B \\sim C4A-C3A \\sim C4A-C5A
 with sigma of 0.02
 C11A-C13A \\sim C11A-C13C
 with sigma of 0.02
 C14C-C12C \\sim C12C-C13C
 with sigma of 0.02
 C6A-C5A \\sim C2A-C3A \\sim C3B-C2B \\sim C6B-C5B
 with sigma of 0.02
 C12C-C13C \\sim C13C-C14C
 with sigma of 0.02
 C4B-C5B \\sim C4A-C5A
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 C11A-C13A \\sim C11A-C12A \\sim C11A-C5A \\sim C11A-C14A
 with sigma of 0.02
 C13A-C12A \\sim C13A-C5A \\sim C12A-C5A
 with sigma of 0.04
 C13B-C14B \\sim C13B-C12B \\sim C14B-C12B
 with sigma of 0.04
 C14A-C13A \\sim C14A-C12A \\sim C14A-C5A
 with sigma of 0.04
 C5B-C13B \\sim C5B-C14B \\sim C5B-C12B
 with sigma of 0.04
 C7B-C8B \\sim C7B-C9B \\sim C7B-C10B \\sim C7B-C3B
 with sigma of 0.02
 C14A-C11A \\sim C14C-C11A
 with sigma of 0.02
 C23A-C24A \\sim C24A-C25A \\sim C25A-C26A \\sim C26A-C27A
 with sigma of 0.02
 C8B-C9B \\sim C8B-C10B \\sim C9B-C10B
 with sigma of 0.04
 N2A-C26A \\sim N2A-C24A
 with sigma of 0.04
 C3B-C8B \\sim C3B-C9B \\sim C3B-C10B
 with sigma of 0.04
 C25A-C27A \\sim C25A-C23A \\sim C26A-C24A \\sim C27A-C23A
 with sigma of 0.04
 N1A-C20A \\sim N1A-C16A
 with sigma of 0.02
 C20A-C19A \\sim C19A-C18A \\sim C18A-C17A \\sim C17A-C16A
 with sigma of 0.02
 N1A-C17A \\sim N1A-C19A
 with sigma of 0.04
 C18A-C16A \\sim C18A-C20A \\sim C17A-C19A \\sim C16A-C20A
 with sigma of 0.04
 C7A-C8A \\sim C7A-C3A \\sim C7A-C9A \\sim C7A-C10A
 with sigma of 0.02
 C8A-C3A \\sim C8A-C9A \\sim C3A-C9A
 with sigma of 0.04
 C10A-C8A \\sim C10A-C3A \\sim C10A-C9A
 with sigma of 0.04
 N3A-C30A \\sim N3A-C33A
 with sigma of 0.02
 C30A-C31A \\sim C31A-C32A \\sim C32A-C1I \\sim C1I-C33A
 with sigma of 0.02
 N3A-C1I \\sim N3A-C31A
 with sigma of 0.04
 C32A-C33A \\sim C32A-C30A \\sim C1I-C31A \\sim C33A-C30A
 with sigma of 0.04
 C4A-C3A \\sim C3B-C4B
 with sigma of 0.02
 C3B-C2B \\sim C2A-C3A
 with sigma of 0.02
 C29B-C22B \\sim C22B-C15B
 with sigma of 0.02
 C22B-C15B \\sim C15B-C29B
 with sigma of 0.02
 C15B-C29B \\sim C29B-C22B
 with sigma of 0.02
 C15A-C29A \\sim C29A-C22A
 with sigma of 0.02
 C29A-C22A \\sim C22A-C15A
 with sigma of 0.02
 C22A-C15A \\sim C15A-C29A
 with sigma of 0.02
 C2B-C1B \\sim C2A-C1A
 with sigma of 0.02
 P2-F3 \\sim P2-F4 \\sim P2-F5 \\sim P2-F6 \\sim P2-F7 \\sim P2-F8
 with sigma of 0.02
 F3-F4 \\sim F3-F6 \\sim F3-F7 \\sim F3-F8 \\sim F5-F4 \\sim F5-F6 \\sim F5-F7
\\sim F5-F8
 with sigma of 0.04
 F3-F5 \\sim F4-F6 \\sim F8-F7
 with sigma of 0.05
3. Restrained planarity
 C1A, C6A, C2A, C4A, C3A, C5A
 with sigma of 0.1
 C6B, C1B, C2B, C4B, C3B, C5B
 with sigma of 0.1
 N2A, C23A, C24A, C25A, C26A, C27A
 with sigma of 0.1
 N1A, C20A, C19A, C18A, C17A, C16A
 with sigma of 0.1
 N3A, C30A, C31A, C32A, C1I, C33A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C14A \\sim C11A \\sim C13A \\sim C12A \\sim C5A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C5B \\sim C11B \\sim C13B \\sim C14B \\sim C12B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C3B \\sim C7B \\sim C8B \\sim C9B \\sim C10B: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N2A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N1A \\sim C20A \\sim C19A \\sim C18A \\sim C17A \\sim C16A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C10A \\sim C7A \\sim C8A \\sim C3A \\sim C9A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N3A \\sim C30A \\sim C31A \\sim C32A \\sim C1I \\sim C33A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
P2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uiso(C13A) = Uiso(C13C) = Uiso(C14A) = Uiso(C14C) = Uiso(C12A) = Uiso(C12C)
Uiso(P1B) = Uiso(P2)
Uiso(F1B) = Uiso(F2B) = Uiso(F6B) = Uiso(F6) = Uiso(F7) = Uiso(F5) = Uiso(F5B)
= Uiso(F4) = Uiso(F4B) = Uiso(F8) = Uiso(F3B) = Uiso(F3)
Uiso(C28A) = Uiso(C21A) = Uiso(C34A)
Uiso(C28B) = Uiso(C21B) = Uiso(C35B)
5. Rigid body (RIGU) restrains
 C14A, C11A, C13A, C12A, C5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5B, C11B, C13B, C14B, C12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3B, C7B, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C23A, C24A, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1A, C20A, C19A, C18A, C17A, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10A, C7A, C8A, C3A, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3A, C30A, C31A, C32A, C1I, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1C, P1C, F5C, F3C, F6C, F2C, F4C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F3, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C28B)=Sof(H28d)=Sof(H28e)=Sof(H28f)=Sof(H34d)=1-FVAR(1)
 Sof(C35B)=Sof(H35a)=Sof(H35b)=Sof(H35c)=Sof(H27B)=FVAR(1)
 Sof(C34A)=Sof(H34a)=Sof(H34b)=Sof(H34c)=Sof(H27A)=1-FVAR(2)
 Sof(C28A)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(H33A)=FVAR(2)
 Sof(C13C)=Sof(H13d)=Sof(H13e)=Sof(H13f)=Sof(C14C)=Sof(H14d)=Sof(H14e)=
 Sof(H14f)=Sof(C12C)=Sof(H12d)=Sof(H12e)=Sof(H12f)=1-FVAR(3)
 Sof(C14A)=Sof(H14a)=Sof(H14b)=Sof(H14c)=Sof(C13A)=Sof(H13a)=Sof(H13b)=
 Sof(H13c)=Sof(C12A)=Sof(H12a)=Sof(H12b)=Sof(H12c)=FVAR(3)
 Sof(P1B)=Sof(F4B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F5B)=Sof(F6B)=1-FVAR(4)
 Sof(P2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(4)
7.a Free rotating group:
 P1B(F4B,F1B,F2B,F3B,F5B,F6B), P1C(F5C,F1C,F4C,F6C,F3C,F2C), N1B(C16B,C17B,
 C18B,C19B,C20B), N3B(C30B,C31B,C32B,C33B,C34B), N2B(C23B,C24B,C25B,C26B,C27B),
 N2A(C23A,C24A,C25A,C26A,C27A), N1A(C20A,C19A,C18A,C17A,C16A), N3A(C30A,C31A,
 C32A,C1I,C33A), C3B(C7B,C8B,C9B,C10B), C5B(C11B,C13B,C14B,C12B), C10A(C7A,C8A,
 C3A,C9A), C14A(C11A,C13A,C12A,C5A), P2(F3,F4,F5,F6,F7,F8)
7.b Secondary CH2 refined with riding coordinates:
 C15A(H15a,H15b), C22A(H22a,H22b), C15B(H15c,H15d), C29B(H29c,H29d), C22B(H22c,
 H22d), C29A(H29a,H29b)
7.c Me refined with riding coordinates:
 C13B(H13g,H13h,H13i), C14B(H14g,H14h,H14i), C12B(H12g,H12h,H12i), C14A(H14a,
 H14b,H14c), C13A(H13a,H13b,H13c), C12A(H12a,H12b,H12c), C13C(H13d,H13e,H13f),
 C12C(H12d,H12e,H12f)
7.d Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6A(H6A), C4B(H4B), C4A(H4A), C17B(H17B), C18B(H18B), C19B(H19B),
 C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34d), C24B(H24B), C25B(H25B),
 C26B(H26B), C27B(H27B), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A),
 C19A(H19A), C18A(H18A), C17A(H17A), C31A(H31A), C32A(H32A), C1I(H1I),
 C33A(H33A)
7.e Idealised Me refined as rotating group:
 C28A(H28a,H28b,H28c), C28B(H28d,H28e,H28f), C21A(H21a,H21b,H21c), C21B(H21d,
 H21e,H21f), C34A(H34a,H34b,H34c), C35B(H35a,H35b,H35c), C8B(H8Ba,H8Bb,H8Bc),
 C9B(H9Ba,H9Bb,H9Bc), C10B(H10d,H10e,H10f), C10A(H10a,H10b,H10c), C8A(H8Aa,H8Ab,
 H8Ac), C9A(H9Aa,H9Ab,H9Ac), C14C(H14d,H14e,H14f)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Co1A Co 0.0643(2) 0.63824(8) 0.5465(3) 0.0454(13) Uiso 1 1 d . . . . .
 Co1B Co 0.4808(2) 0.62674(8) 0.0450(3) 0.0464(13) Uiso 1 1 d . . . . .
 O2B O 0.3190(11) 0.6050(4) 0.0628(13) 0.056(4) Uiso 1 1 d . . . . .
 O2A O 0.2278(10) 0.6164(3) 0.5221(12) 0.048(4) Uiso 1 1 d . . . . .
 O1B O 0.4061(10) 0.6270(3) -0.0493(13) 0.048(4) Uiso 1 1 d . . . . .
 O1A O 0.1460(11) 0.6370(4) 0.6366(14) 0.063(5) Uiso 1 1 d . . . . .
 N4A N 0.0098(12) 0.6426(4) 0.4480(14) 0.057(5) Uiso 1 1 d D . . . .
 C1A C 0.2580(12) 0.6241(4) 0.6267(11) 0.037(6) Uiso 1 1 d D . . . .
 N4B N 0.5258(11) 0.6282(4) 0.1424(15) 0.056(5) Uiso 1 1 d D . . . .
 C6B C 0.2266(13) 0.6161(4) -0.0955(11) 0.041(6) Uiso 1 1 d D . . . .
 H6B H 0.257467 0.623926 -0.131755 0.049 Uiso 1 1 calc R U . . .
 C6A C 0.3272(13) 0.6236(4) 0.6813(11) 0.042(6) Uiso 1 1 d D . . . .
 H6A H 0.296614 0.629741 0.718299 0.051 Uiso 1 1 calc R U . . .
 C1B C 0.2953(13) 0.6154(4) -0.0397(11) 0.046(6) Uiso 1 1 d D . . . .
 C2B C 0.2476(13) 0.6036(4) 0.0145(11) 0.034(6) Uiso 1 1 d D . . . .
 C2A C 0.3021(13) 0.6147(5) 0.5709(11) 0.042(6) Uiso 1 1 d D . . . .
 C4B C 0.0654(13) 0.5931(5) -0.0400(9) 0.038(6) Uiso 1 1 d D . . . .
 H4B H -0.012943 0.586037 -0.040822 0.046 Uiso 1 1 calc R U . . .
 C4A C 0.4864(13) 0.6030(6) 0.6236(10) 0.051(7) Uiso 1 1 d D . . . .
 H4A H 0.563492 0.594413 0.623516 0.061 Uiso 1 1 calc R U . . .
 C15A C 0.0213(16) 0.5996(5) 0.4259(14) 0.081(8) Uiso 1 1 d D . . . .
 H15A H 0.102926 0.592785 0.423681 0.097 Uiso 1 1 calc R U . . .
 H15B H -0.016591 0.597116 0.385247 0.097 Uiso 1 1 calc R U . . .
 C22A C -0.1149(12) 0.6569(6) 0.4493(13) 0.062(7) Uiso 1 1 d D . . . .
 H22A H -0.128364 0.678135 0.417929 0.075 Uiso 1 1 calc R U . . .
 H22B H -0.164008 0.633035 0.437475 0.075 Uiso 1 1 calc R U . . .
 C15B C 0.5095(15) 0.5848(5) 0.1652(14) 0.070(8) Uiso 1 1 d D . . . .
 H15C H 0.427383 0.578773 0.167205 0.084 Uiso 1 1 calc R U . . .
 H15D H 0.547424 0.581698 0.205780 0.084 Uiso 1 1 calc R U . . .
 C29B C 0.4490(15) 0.6602(5) 0.1633(15) 0.076(8) Uiso 1 1 d D . . . .
 H29C H 0.475698 0.668040 0.204568 0.091 Uiso 1 1 calc R U . . .
 H29D H 0.371925 0.648191 0.164724 0.091 Uiso 1 1 calc R U . . .
 C28A C -0.087(4) 0.6707(14) 0.6673(17) 0.094(8) Uiso 0.52(3) 1 d D . P A 1
 H28A H -0.097199 0.641431 0.676164 0.141 Uiso 0.52(3) 1 calc R U P A 1
 H28B H -0.118750 0.687521 0.698284 0.141 Uiso 0.52(3) 1 calc R U P A 1
 H28C H -0.005038 0.676647 0.666440 0.141 Uiso 0.52(3) 1 calc R U P A 1
 C22B C 0.6532(12) 0.6406(5) 0.1476(13) 0.052(7) Uiso 1 1 d D . . . .
 H22C H 0.665698 0.660151 0.181260 0.062 Uiso 1 1 calc R U . . .
 H22D H 0.699047 0.615620 0.157658 0.062 Uiso 1 1 calc R U . . .
 C29A C 0.0859(15) 0.6742(5) 0.4231(14) 0.076(8) Uiso 1 1 d D . . . .
 H29A H 0.052201 0.684170 0.384063 0.091 Uiso 1 1 calc R U . . .
 H29B H 0.161136 0.661868 0.416946 0.091 Uiso 1 1 calc R U . . .
 C28B C 0.649(4) 0.6651(13) -0.0717(15) 0.084(7) Uiso 0.53(3) 1 d D . P B 1
 H28D H 0.606772 0.639181 -0.075829 0.125 Uiso 0.53(3) 1 calc R U P B 1
 H28E H 0.712536 0.664641 -0.097821 0.125 Uiso 0.53(3) 1 calc R U P B 1
 H28F H 0.598494 0.688228 -0.082947 0.125 Uiso 0.53(3) 1 calc R U P B 1
 C21A C -0.064(2) 0.5622(8) 0.6257(13) 0.094(8) Uiso 1 1 d D . . . .
 H21A H -0.027787 0.539385 0.648521 0.141 Uiso 1 1 calc R U . . .
 H21B H -0.140703 0.566758 0.638709 0.141 Uiso 1 1 calc R U . . .
 H21C H -0.018487 0.587314 0.632501 0.141 Uiso 1 1 calc R U . . .
 C21B C 0.6098(19) 0.5493(7) -0.0382(14) 0.084(7) Uiso 1 1 d D . . . .
 H21D H 0.534418 0.559411 -0.052686 0.125 Uiso 1 1 calc R U . . .
 H21E H 0.628018 0.524354 -0.060301 0.125 Uiso 1 1 calc R U . . .
 H21F H 0.667028 0.570561 -0.044256 0.125 Uiso 1 1 calc R U . . .
 P1B P -0.2123(13) 0.7377(4) 0.2924(14) 0.076(4) Uiso 0.499(12) 1 d G . P C 1
 F4B F -0.300(2) 0.7222(10) 0.3420(19) 0.181(7) Uiso 0.499(12) 1 d G . P C 1
 F1B F -0.154(2) 0.6916(5) 0.2927(19) 0.181(7) Uiso 0.499(12) 1 d G . P C 1
 F2B F -0.124(2) 0.7532(9) 0.2431(16) 0.181(7) Uiso 0.499(12) 1 d G . P C 1
 F3B F -0.270(2) 0.7838(5) 0.292(2) 0.181(7) Uiso 0.499(12) 1 d G . P C 1
 F5B F -0.306(2) 0.7237(8) 0.2369(18) 0.181(7) Uiso 0.499(12) 1 d G . P C 1
 F6B F -0.119(2) 0.7516(9) 0.3479(16) 0.181(7) Uiso 0.499(12) 1 d G . P C 1
 P1C P 0.7254(6) 0.4568(2) 0.7129(7) 0.115(3) Uiso 1 1 d G . . . .
 F5C F 0.6240(9) 0.4271(4) 0.6921(9) 0.179(9) Uiso 1 1 d G . . . .
 F1C F 0.7986(11) 0.4381(5) 0.6642(8) 0.232(12) Uiso 1 1 d G . . . .
 F4C F 0.7659(11) 0.4237(4) 0.7634(8) 0.191(10) Uiso 1 1 d G . . . .
 F6C F 0.8218(9) 0.4892(3) 0.7346(9) 0.167(8) Uiso 1 1 d G . . . .
 F3C F 0.6496(11) 0.4756(5) 0.7619(8) 0.212(10) Uiso 1 1 d G . . . .
 F2C F 0.6808(12) 0.4912(4) 0.6656(9) 0.200(10) Uiso 1 1 d G . . . .
 C34A C 0.144(5) 0.7364(16) 0.6290(14) 0.094(8) Uiso 0.48(3) 1 d D . P A 2
 H34A H 0.096281 0.715195 0.645618 0.141 Uiso 0.48(3) 1 calc R U P A 2
 H34B H 0.123169 0.763556 0.644044 0.141 Uiso 0.48(3) 1 calc R U P A 2
 H34C H 0.224338 0.730812 0.640983 0.141 Uiso 0.48(3) 1 calc R U P A 2
 C35B C 0.428(4) 0.7223(15) -0.0360(14) 0.084(7) Uiso 0.47(3) 1 d D . P B 2
 H35A H 0.499970 0.708822 -0.043725 0.125 Uiso 0.47(3) 1 calc R U P B 2
 H35B H 0.427477 0.750435 -0.052167 0.125 Uiso 0.47(3) 1 calc R U P B 2
 H35C H 0.364372 0.706683 -0.055293 0.125 Uiso 0.47(3) 1 calc R U P B 2
 N1B N 0.5587(8) 0.5655(3) 0.0627(12) 0.041(5) Uiso 1 1 d G . . . .
 C16B C 0.5632(10) 0.5544(5) 0.1209(12) 0.062(8) Uiso 1 1 d DG . . . .
 C17B C 0.6164(14) 0.5187(6) 0.1441(11) 0.098(10) Uiso 1 1 d G . . . .
 H17B H 0.616206 0.512191 0.185321 0.118 Uiso 1 1 calc R U . . .
 C18B C 0.6698(11) 0.4930(4) 0.1050(13) 0.107(12) Uiso 1 1 d G . . . .
 H18B H 0.708061 0.468729 0.119130 0.128 Uiso 1 1 calc R U . . .
 C19B C 0.6662(10) 0.5035(4) 0.0447(13) 0.063(8) Uiso 1 1 d G . . . .
 H19B H 0.701355 0.486358 0.017043 0.075 Uiso 1 1 calc R U . . .
 C20B C 0.6098(11) 0.5397(5) 0.0254(11) 0.053(7) Uiso 1 1 d DG . . . .
 N3B N 0.4317(8) 0.6911(3) 0.0655(12) 0.047(6) Uiso 1 1 d G . . . .
 C30B C 0.4402(9) 0.6995(4) 0.1248(12) 0.051(8) Uiso 1 1 d DG . . . .
 C31B C 0.4337(11) 0.7389(5) 0.1492(11) 0.062(7) Uiso 1 1 d G . . . .
 H31B H 0.441279 0.743038 0.191182 0.074 Uiso 1 1 calc R U . . .
 C32B C 0.4159(9) 0.7721(3) 0.1104(13) 0.053(7) Uiso 1 1 d G . . . .
 H32B H 0.409600 0.799296 0.125329 0.064 Uiso 1 1 calc R U . . .
 C33B C 0.4076(10) 0.7646(4) 0.0491(12) 0.058(8) Uiso 1 1 d G . . . .
 H33B H 0.396038 0.786721 0.021647 0.069 Uiso 1 1 calc R U . . .
 C34B C 0.4163(10) 0.7240(5) 0.0285(11) 0.040(6) Uiso 1 1 d DG . . . .
 H34D H 0.411264 0.719301 -0.013316 0.048 Uiso 0.53(3) 1 calc R U P B 1
 N2B N 0.6440(9) 0.6537(3) 0.0377(12) 0.045(5) Uiso 1 1 d G . . . .
 C23B C 0.6981(13) 0.6603(4) 0.0920(10) 0.043(6) Uiso 1 1 d DG . . . .
 C24B C 0.7995(14) 0.6824(5) 0.1018(11) 0.090(9) Uiso 1 1 d G . . . .
 H24B H 0.834385 0.685723 0.140972 0.108 Uiso 1 1 calc R U . . .
 C25B C 0.8481(10) 0.6995(4) 0.0527(13) 0.073(8) Uiso 1 1 d G . . . .
 H25B H 0.916141 0.715255 0.057771 0.087 Uiso 1 1 calc R U . . .
 C26B C 0.7951(14) 0.6932(4) -0.0040(11) 0.093(10) Uiso 1 1 d G . . . .
 H26B H 0.826896 0.704219 -0.038301 0.112 Uiso 1 1 calc R U . . .
 C27B C 0.6941(13) 0.6702(4) -0.0096(10) 0.050(7) Uiso 1 1 d DG . . . .
 H27B H 0.658922 0.665826 -0.048447 0.060 Uiso 0.47(3) 1 calc R U P B 2
 N2A N -0.0993(9) 0.6656(3) 0.5596(11) 0.050(5) Uiso 1 1 d DG U . . .
 C23A C -0.1574(13) 0.6744(4) 0.5071(10) 0.036(6) Uiso 1 1 d DG U . . .
 C24A C -0.2578(13) 0.6976(5) 0.5015(11) 0.091(9) Uiso 1 1 d DG U . . .
 H24A H -0.295729 0.702654 0.463460 0.109 Uiso 1 1 calc R U . . .
 C25A C -0.3008(10) 0.7132(4) 0.5533(13) 0.080(8) Uiso 1 1 d DG U . . .
 H25A H -0.367867 0.729518 0.551102 0.096 Uiso 1 1 calc R U . . .
 C26A C -0.2436(15) 0.7043(5) 0.6081(11) 0.105(10) Uiso 1 1 d DG U . . .
 H26A H -0.271453 0.714293 0.644103 0.126 Uiso 1 1 calc R U . . .
 C27A C -0.1440(13) 0.6805(4) 0.6094(10) 0.053(7) Uiso 1 1 d DG U . . .
 H27A H -0.105877 0.674444 0.647141 0.064 Uiso 0.48(3) 1 calc R U P A 2
 N1A N -0.0170(8) 0.5777(3) 0.5268(12) 0.043(5) Uiso 1 1 d DG U . . .
 C20A C -0.0711(12) 0.5522(5) 0.5629(10) 0.056(7) Uiso 1 1 d DG U . . .
 C19A C -0.1392(11) 0.5190(4) 0.5428(12) 0.062(8) Uiso 1 1 d DG U . . .
 H19A H -0.176219 0.502161 0.570129 0.074 Uiso 1 1 calc R U . . .
 C18A C -0.1516(10) 0.5111(4) 0.4815(13) 0.075(8) Uiso 1 1 d DG U . . .
 H18A H -0.196073 0.488481 0.466371 0.090 Uiso 1 1 calc R U . . .
 C17A C -0.0977(13) 0.5369(5) 0.4430(11) 0.080(8) Uiso 1 1 d DG U . . .
 H17A H -0.105094 0.532379 0.401148 0.096 Uiso 1 1 calc R U . . .
 C16A C -0.0319(10) 0.5698(4) 0.4672(11) 0.050(7) Uiso 1 1 d DG U . . .
 N3A N 0.1105(9) 0.7028(3) 0.5272(12) 0.060(6) Uiso 1 1 d DG U . . .
 C30A C 0.1001(9) 0.7107(4) 0.4678(12) 0.036(6) Uiso 1 1 d DG U . . .
 C31A C 0.1059(11) 0.7500(6) 0.4427(11) 0.083(8) Uiso 1 1 d DG U . . .
 H31A H 0.097073 0.753774 0.400633 0.099 Uiso 1 1 calc R U . . .
 C32A C 0.1250(10) 0.7834(4) 0.4808(13) 0.061(8) Uiso 1 1 d DG U . . .
 H32A H 0.130945 0.810532 0.465281 0.073 Uiso 1 1 calc R U . . .
 C1I C 0.1353(10) 0.7765(4) 0.5422(12) 0.069(8) Uiso 1 1 d DG U . . .
 H1I H 0.147637 0.798809 0.569226 0.083 Uiso 1 1 calc R U . . .
 C33A C 0.1272(11) 0.7360(5) 0.5635(11) 0.038(6) Uiso 1 1 d DG U . . .
 H33A H 0.133774 0.731639 0.605447 0.045 Uiso 0.52(3) 1 calc R U P A 1
 C3B C 0.1308(13) 0.5916(5) 0.0145(8) 0.045(6) Uiso 1 1 d DG U . . .
 C7B C 0.0785(8) 0.5782(3) 0.0738(8) 0.042(6) Uiso 1 1 d DG U . . .
 C8B C 0.0849(15) 0.6132(5) 0.1221(9) 0.089(9) Uiso 1 1 d DG U . . .
 H8BA H 0.161761 0.624961 0.125398 0.134 Uiso 1 1 calc R U . . .
 H8BB H 0.067456 0.601602 0.160802 0.134 Uiso 1 1 calc R U . . .
 H8BC H 0.029572 0.634788 0.110468 0.134 Uiso 1 1 calc R U . . .
 C9B C 0.1449(14) 0.5399(4) 0.1010(10) 0.064(7) Uiso 1 1 d DG U . . .
 H9BA H 0.113726 0.514640 0.082324 0.097 Uiso 1 1 calc R U . . .
 H9BB H 0.136899 0.538792 0.144185 0.097 Uiso 1 1 calc R U . . .
 H9BC H 0.225725 0.542335 0.093619 0.097 Uiso 1 1 calc R U . . .
 C10B C -0.0501(9) 0.5666(6) 0.0601(11) 0.114(11) Uiso 1 1 d DG U . . .
 H10D H -0.098118 0.589974 0.069839 0.170 Uiso 1 1 calc R U . . .
 H10E H -0.068809 0.542649 0.084206 0.170 Uiso 1 1 calc R U . . .
 H10F H -0.063605 0.559834 0.017599 0.170 Uiso 1 1 calc R U . . .
 C5B C 0.1116(13) 0.6046(6) -0.0935(9) 0.062(7) Uiso 1 1 d DG U . . .
 C11B C 0.0285(12) 0.6041(4) -0.1512(9) 0.063(7) Uiso 1 1 d DG U . . .
 C13B C -0.0643(16) 0.6384(6) -0.1504(14) 0.184(16) Uiso 1 1 d DG U . . .
 H13G H -0.114216 0.636944 -0.187234 0.275 Uiso 1 1 calc R U . . .
 H13H H -0.109578 0.634398 -0.115883 0.275 Uiso 1 1 calc R U . . .
 H13I H -0.027473 0.665546 -0.147713 0.275 Uiso 1 1 calc R U . . .
 C14B C -0.0337(18) 0.5613(5) -0.1565(14) 0.161(15) Uiso 1 1 d DG U . . .
 H14G H 0.022947 0.539222 -0.157075 0.241 Uiso 1 1 calc R U . . .
 H14H H -0.079803 0.557539 -0.122202 0.241 Uiso 1 1 calc R U . . .
 H14I H -0.083152 0.560541 -0.193488 0.241 Uiso 1 1 calc R U . . .
 C12B C 0.098(2) 0.6110(9) -0.2079(9) 0.195(18) Uiso 1 1 d DG U . . .
 H12G H 0.156644 0.589664 -0.209245 0.292 Uiso 1 1 calc R U . . .
 H12H H 0.046111 0.609245 -0.244010 0.292 Uiso 1 1 calc R U . . .
 H12I H 0.133731 0.638231 -0.205687 0.292 Uiso 1 1 calc R U . . .
 C10A C 0.6011(8) 0.5811(5) 0.5205(11) 0.088(9) Uiso 1 1 d DG U . . .
 H10A H 0.629946 0.568988 0.484519 0.132 Uiso 1 1 calc R U . . .
 H10B H 0.610588 0.561235 0.553502 0.132 Uiso 1 1 calc R U . . .
 H10C H 0.643739 0.606267 0.531217 0.132 Uiso 1 1 calc R U . . .
 C7A C 0.4720(8) 0.5917(3) 0.5084(9) 0.061(7) Uiso 1 1 d DG U . . .
 C8A C 0.4517(14) 0.6280(5) 0.4631(9) 0.057(7) Uiso 1 1 d DG U . . .
 H8AA H 0.512154 0.648629 0.470089 0.086 Uiso 1 1 calc R U . . .
 H8AB H 0.377724 0.640840 0.468616 0.086 Uiso 1 1 calc R U . . .
 H8AC H 0.452483 0.617460 0.422235 0.086 Uiso 1 1 calc R U . . .
 C3A C 0.4212(13) 0.6042(5) 0.5689(9) 0.042(6) Uiso 1 1 d DG U . . .
 C9A C 0.4068(13) 0.5529(4) 0.4816(11) 0.081(8) Uiso 1 1 d DG U . . .
 H9AA H 0.434556 0.546318 0.442537 0.122 Uiso 1 1 calc R U . . .
 H9AB H 0.325057 0.558863 0.476897 0.122 Uiso 1 1 calc R U . . .
 H9AC H 0.420215 0.529380 0.508572 0.122 Uiso 1 1 calc R U . . .
 C14A C 0.596(4) 0.5683(10) 0.733(2) 0.130(12) Uiso 0.45(2) 1 d DG U P D 1
 H14A H 0.541288 0.545388 0.732515 0.195 Uiso 0.45(2) 1 calc R U P D 1
 H14B H 0.637687 0.567205 0.696725 0.195 Uiso 0.45(2) 1 calc R U P D 1
 H14C H 0.649293 0.566025 0.768190 0.195 Uiso 0.45(2) 1 calc R U P D 1
 C11A C 0.5302(16) 0.6100(6) 0.7348(10) 0.070(8) Uiso 1 1 d DG U . . .
 C13A C 0.612(3) 0.6480(11) 0.736(2) 0.130(12) Uiso 0.45(2) 1 d DG U P D 1
 H13A H 0.566951 0.673486 0.736755 0.195 Uiso 0.45(2) 1 calc R U P D 1
 H13B H 0.665453 0.646661 0.770860 0.195 Uiso 0.45(2) 1 calc R U P D 1
 H13C H 0.653847 0.647841 0.699394 0.195 Uiso 0.45(2) 1 calc R U P D 1
 C12A C 0.463(3) 0.6117(19) 0.7930(9) 0.130(12) Uiso 0.45(2) 1 d DG U P D 1
 H12A H 0.421656 0.637923 0.794304 0.195 Uiso 0.45(2) 1 calc R U P D 1
 H12B H 0.408516 0.588795 0.792634 0.195 Uiso 0.45(2) 1 calc R U P D 1
 H12C H 0.516554 0.609441 0.828267 0.195 Uiso 0.45(2) 1 calc R U P D 1
 C5A C 0.4443(13) 0.6136(6) 0.6781(9) 0.055(7) Uiso 1 1 d DG U . . .
 C13C C 0.651(3) 0.6032(16) 0.712(3) 0.130(12) Uiso 0.55(2) 1 d D . P D 2
 H13D H 0.653170 0.576608 0.690968 0.195 Uiso 0.55(2) 1 calc R U P D 2
 H13E H 0.668167 0.625405 0.684134 0.195 Uiso 0.55(2) 1 calc R U P D 2
 H13F H 0.708473 0.603170 0.745702 0.195 Uiso 0.55(2) 1 calc R U P D 2
 C14C C 0.500(4) 0.5740(14) 0.777(3) 0.130(12) Uiso 0.55(2) 1 d D . P D 2
 H14D H 0.460485 0.552133 0.754032 0.195 Uiso 0.55(2) 1 calc R U P D 2
 H14E H 0.451148 0.584338 0.807515 0.195 Uiso 0.55(2) 1 calc R U P D 2
 H14F H 0.570574 0.562838 0.797205 0.195 Uiso 0.55(2) 1 calc R U P D 2
 C12C C 0.526(4) 0.6523(12) 0.768(3) 0.130(12) Uiso 0.55(2) 1 d D . P D 2
 H12D H 0.545000 0.674597 0.740947 0.195 Uiso 0.55(2) 1 calc R U P D 2
 H12E H 0.449506 0.656787 0.781321 0.195 Uiso 0.55(2) 1 calc R U P D 2
 H12F H 0.581407 0.652125 0.802867 0.195 Uiso 0.55(2) 1 calc R U P D 2
 P2 P -0.2525(13) 0.7371(4) 0.3063(15) 0.076(4) Uiso 0.501(12) 1 d DG U P C 2
 F3 F -0.204(2) 0.7841(5) 0.292(2) 0.181(7) Uiso 0.501(12) 1 d DG U P C 2
 F4 F -0.167(2) 0.7172(9) 0.2572(18) 0.181(7) Uiso 0.501(12) 1 d DG U P C 2
 F5 F -0.301(2) 0.6900(5) 0.3205(19) 0.181(7) Uiso 0.501(12) 1 d DG U P C 2
 F6 F -0.338(2) 0.7570(9) 0.3554(17) 0.181(7) Uiso 0.501(12) 1 d DG U P C 2
 F7 F -0.150(2) 0.7313(8) 0.3612(18) 0.181(7) Uiso 0.501(12) 1 d DG U P C 2
 F8 F -0.355(2) 0.7428(9) 0.2514(16) 0.181(7) Uiso 0.501(12) 1 d DG U P C 2

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Co1A O2A 2.113(15) . ?
 Co1A O1A 2.13(3) . ?
 Co1A N4A 2.22(3) . ?
 Co1A N2A 2.115(12) . ?
 Co1A N1A 2.170(12) . ?
 Co1A N3A 2.169(12) . ?
 Co1B O2B 2.053(15) . ?
 Co1B O1B 2.19(3) . ?
 Co1B N4B 2.17(3) . ?
 Co1B N1B 2.165(12) . ?
 Co1B N3B 2.176(12) . ?
 Co1B N2B 2.084(11) . ?
 O2B C2B 1.30(3) . ?
 O2A C2A 1.32(2) . ?
 O1B C1B 1.36(2) . ?
 O1A C1A 1.38(2) . ?
 N4A C15A 1.460(17) . ?
 N4A C22A 1.511(15) . ?
 N4A C29A 1.463(17) . ?
 C1A C6A 1.394(15) . ?
 C1A C2A 1.394(14) . ?
 N4B C15B 1.484(16) . ?
 N4B C29B 1.444(17) . ?
 N4B C22B 1.517(15) . ?
 C6B H6B 0.9300 . ?
 C6B C1B 1.411(17) . ?
 C6B C5B 1.379(11) . ?
 C6A H6A 0.9300 . ?
 C6A C5A 1.393(11) . ?
 C1B C2B 1.399(15) . ?
 C2B C3B 1.399(11) . ?
 C2A C3A 1.417(12) . ?
 C4B H4B 0.9300 . ?
 C4B C3B 1.370(11) . ?
 C4B C5B 1.375(11) . ?
 C4A H4A 0.9300 . ?
 C4A C3A 1.372(11) . ?
 C4A C5A 1.366(11) . ?
 C15A H15A 0.9700 . ?
 C15A H15B 0.9700 . ?
 C15A C16A 1.474(18) . ?
 C22A H22A 0.9700 . ?
 C22A H22B 0.9700 . ?
 C22A C23A 1.499(18) . ?
 C15B H15C 0.9700 . ?
 C15B H15D 0.9700 . ?
 C15B C16B 1.532(18) . ?
 C29B H29C 0.9700 . ?
 C29B H29D 0.9700 . ?
 C29B C30B 1.506(17) . ?
 C28A H28A 0.9600 . ?
 C28A H28B 0.9600 . ?
 C28A H28C 0.9600 . ?
 C28A C27A 1.43(2) . ?
 C22B H22C 0.9700 . ?
 C22B H22D 0.9700 . ?
 C22B C23B 1.497(18) . ?
 C29A H29A 0.9700 . ?
 C29A H29B 0.9700 . ?
 C29A C30A 1.522(18) . ?
 C28B H28D 0.9600 . ?
 C28B H28E 0.9600 . ?
 C28B H28F 0.9600 . ?
 C28B C27B 1.43(2) . ?
 C21A H21A 0.9600 . ?
 C21A H21B 0.9600 . ?
 C21A H21C 0.9600 . ?
 C21A C20A 1.41(2) . ?
 C21B H21D 0.9600 . ?
 C21B H21E 0.9600 . ?
 C21B H21F 0.9600 . ?
 C21B C20B 1.43(2) . ?
 P1B F4B 1.6187 . ?
 P1B F1B 1.6099 . ?
 P1B F2B 1.6152 . ?
 P1B F3B 1.6103 . ?
 P1B F5B 1.6319 . ?
 P1B F6B 1.6330 . ?
 P1C F5C 1.5476 . ?
 P1C F1C 1.5292 . ?
 P1C F4C 1.5758 . ?
 P1C F6C 1.5629 . ?
 P1C F3C 1.5554 . ?
 P1C F2C 1.5691 . ?
 C34A H34A 0.9600 . ?
 C34A H34B 0.9600 . ?
 C34A H34C 0.9600 . ?
 C34A C33A 1.44(2) . ?
 C35B H35A 0.9600 . ?
 C35B H35B 0.9600 . ?
 C35B H35C 0.9600 . ?
 C35B C34B 1.44(2) . ?
 N1B C16B 1.3255 . ?
 N1B C20B 1.3274 . ?
 C16B C17B 1.3689 . ?
 C17B H17B 0.9300 . ?
 C17B C18B 1.3637 . ?
 C18B H18B 0.9300 . ?
 C18B C19B 1.3639 . ?
 C19B H19B 0.9300 . ?
 C19B C20B 1.3719 . ?
 N3B C30B 1.3269 . ?
 N3B C34B 1.3281 . ?
 C30B C31B 1.3679 . ?
 C31B H31B 0.9300 . ?
 C31B C32B 1.3610 . ?
 C32B H32B 0.9300 . ?
 C32B C33B 1.3638 . ?
 C33B H33B 0.9300 . ?
 C33B C34B 1.3724 . ?
 C34B H34D 0.9300 . ?
 N2B C23B 1.3239 . ?
 N2B C27B 1.3305 . ?
 C23B C24B 1.3688 . ?
 C24B H24B 0.9300 . ?
 C24B C25B 1.3638 . ?
 C25B H25B 0.9300 . ?
 C25B C26B 1.3636 . ?
 C26B H26B 0.9300 . ?
 C26B C27B 1.3730 . ?
 C27B H27B 0.9300 . ?
 N2A C23A 1.3249 . ?
 N2A C27A 1.3297 . ?
 C23A C24A 1.3703 . ?
 C24A H24A 0.9300 . ?
 C24A C25A 1.3643 . ?
 C25A H25A 0.9300 . ?
 C25A C26A 1.3626 . ?
 C26A H26A 0.9300 . ?
 C26A C27A 1.3741 . ?
 C27A H27A 0.9300 . ?
 N1A C20A 1.3218 . ?
 N1A C16A 1.3331 . ?
 C20A C19A 1.3693 . ?
 C19A H19A 0.9300 . ?
 C19A C18A 1.3681 . ?
 C18A H18A 0.9300 . ?
 C18A C17A 1.3581 . ?
 C17A H17A 0.9300 . ?
 C17A C16A 1.3748 . ?
 N3A C30A 1.3259 . ?
 N3A C33A 1.3273 . ?
 C30A C31A 1.3691 . ?
 C31A H31A 0.9300 . ?
 C31A C32A 1.3604 . ?
 C32A H32A 0.9300 . ?
 C32A C1I 1.3648 . ?
 C1I H1I 0.9300 . ?
 C1I C33A 1.3728 . ?
 C33A H33A 0.9300 . ?
 C3B C7B 1.5361 . ?
 C7B C8B 1.5340 . ?
 C7B C9B 1.5370 . ?
 C7B C10B 1.5368 . ?
 C8B H8BA 0.9600 . ?
 C8B H8BB 0.9600 . ?
 C8B H8BC 0.9600 . ?
 C9B H9BA 0.9600 . ?
 C9B H9BB 0.9600 . ?
 C9B H9BC 0.9600 . ?
 C10B H10D 0.9600 . ?
 C10B H10E 0.9600 . ?
 C10B H10F 0.9600 . ?
 C5B C11B 1.5354 . ?
 C11B C13B 1.5289 . ?
 C11B C14B 1.5359 . ?
 C11B C12B 1.5420 . ?
 C13B H13G 0.9600 . ?
 C13B H13H 0.9600 . ?
 C13B H13I 0.9600 . ?
 C14B H14G 0.9600 . ?
 C14B H14H 0.9600 . ?
 C14B H14I 0.9600 . ?
 C12B H12G 0.9600 . ?
 C12B H12H 0.9600 . ?
 C12B H12I 0.9600 . ?
 C10A H10A 0.9600 . ?
 C10A H10B 0.9600 . ?
 C10A H10C 0.9600 . ?
 C10A C7A 1.5315 . ?
 C7A C8A 1.5323 . ?
 C7A C3A 1.5426 . ?
 C7A C9A 1.5379 . ?
 C8A H8AA 0.9600 . ?
 C8A H8AB 0.9600 . ?
 C8A H8AC 0.9600 . ?
 C9A H9AA 0.9600 . ?
 C9A H9AB 0.9600 . ?
 C9A H9AC 0.9600 . ?
 C14A H14A 0.9600 . ?
 C14A H14B 0.9600 . ?
 C14A H14C 0.9600 . ?
 C14A C11A 1.5286 . ?
 C11A C13A 1.5289 . ?
 C11A C12A 1.5425 . ?
 C11A C5A 1.5413 . ?
 C11A C13C 1.535(16) . ?
 C11A C14C 1.533(16) . ?
 C11A C12C 1.531(16) . ?
 C13A H13A 0.9600 . ?
 C13A H13B 0.9600 . ?
 C13A H13C 0.9600 . ?
 C12A H12A 0.9600 . ?
 C12A H12B 0.9600 . ?
 C12A H12C 0.9600 . ?
 C13C H13D 0.9600 . ?
 C13C H13E 0.9600 . ?
 C13C H13F 0.9600 . ?
 C14C H14D 0.9600 . ?
 C14C H14E 0.9600 . ?
 C14C H14F 0.9600 . ?
 C12C H12D 0.9600 . ?
 C12C H12E 0.9600 . ?
 C12C H12F 0.9600 . ?
 P2 F3 1.6335 . ?
 P2 F4 1.6391 . ?
 P2 F5 1.6348 . ?
 P2 F6 1.6380 . ?
 P2 F7 1.6417 . ?
 P2 F8 1.6404 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O2A Co1A O1A 83.4(9) . . ?
 O2A Co1A N4A 88.2(8) . . ?
 O2A Co1A N2A 171.7(9) . . ?
 O2A Co1A N1A 92.2(5) . . ?
 O2A Co1A N3A 91.4(5) . . ?
 O1A Co1A N4A 170.0(7) . . ?
 O1A Co1A N1A 109.0(7) . . ?
 O1A Co1A N3A 95.8(8) . . ?
 N2A Co1A O1A 102.8(9) . . ?
 N2A Co1A N4A 85.0(8) . . ?
 N2A Co1A N1A 90.8(4) . . ?
 N2A Co1A N3A 82.6(4) . . ?
 N1A Co1A N4A 76.8(8) . . ?
 N3A Co1A N4A 78.8(8) . . ?
 N3A Co1A N1A 155.2(10) . . ?
 O2B Co1B O1B 83.1(8) . . ?
 O2B Co1B N4B 88.6(9) . . ?
 O2B Co1B N1B 92.0(5) . . ?
 O2B Co1B N3B 91.3(5) . . ?
 O2B Co1B N2B 172.2(9) . . ?
 N4B Co1B O1B 170.6(6) . . ?
 N4B Co1B N3B 79.8(8) . . ?
 N1B Co1B O1B 107.8(7) . . ?
 N1B Co1B N4B 76.9(8) . . ?
 N1B Co1B N3B 156.4(10) . . ?
 N3B Co1B O1B 95.8(8) . . ?
 N2B Co1B O1B 102.8(9) . . ?
 N2B Co1B N4B 85.0(8) . . ?
 N2B Co1B N1B 91.0(4) . . ?
 N2B Co1B N3B 83.1(4) . . ?
 C2B O2B Co1B 112.8(18) . . ?
 C2A O2A Co1A 110.2(17) . . ?
 C1B O1B Co1B 99.4(17) . . ?
 C1A O1A Co1A 102.5(18) . . ?
 C15A N4A Co1A 103.9(16) . . ?
 C15A N4A C22A 113.3(12) . . ?
 C15A N4A C29A 116.6(15) . . ?
 C22A N4A Co1A 101.7(18) . . ?
 C29A N4A Co1A 105.8(14) . . ?
 C29A N4A C22A 113.5(13) . . ?
 O1A C1A C6A 110.6(19) . . ?
 O1A C1A C2A 127.1(19) . . ?
 C6A C1A C2A 122.2(11) . . ?
 C15B N4B Co1B 106.7(16) . . ?
 C15B N4B C22B 111.1(12) . . ?
 C29B N4B Co1B 102.7(16) . . ?
 C29B N4B C15B 116.8(16) . . ?
 C29B N4B C22B 113.9(13) . . ?
 C22B N4B Co1B 104.1(18) . . ?
 C1B C6B H6B 121.6 . . ?
 C5B C6B H6B 121.6 . . ?
 C5B C6B C1B 116.8(15) . . ?
 C1A C6A H6A 121.4 . . ?
 C5A C6A C1A 117.2(12) . . ?
 C5A C6A H6A 121.4 . . ?
 O1B C1B C6B 109.7(19) . . ?
 O1B C1B C2B 129.3(18) . . ?
 C2B C1B C6B 120.9(14) . . ?
 O2B C2B C1B 115.1(16) . . ?
 O2B C2B C3B 124(2) . . ?
 C3B C2B C1B 120.5(15) . . ?
 O2A C2A C1A 116.6(16) . . ?
 O2A C2A C3A 123.9(18) . . ?
 C1A C2A C3A 119.5(12) . . ?
 C3B C4B H4B 118.9 . . ?
 C3B C4B C5B 122.3(12) . . ?
 C5B C4B H4B 118.9 . . ?
 C3A C4A H4A 118.2 . . ?
 C5A C4A H4A 118.2 . . ?
 C5A C4A C3A 123.7(12) . . ?
 N4A C15A H15A 109.6 . . ?
 N4A C15A H15B 109.6 . . ?
 N4A C15A C16A 110.2(17) . . ?
 H15A C15A H15B 108.1 . . ?
 C16A C15A H15A 109.6 . . ?
 C16A C15A H15B 109.6 . . ?
 N4A C22A H22A 107.4 . . ?
 N4A C22A H22B 107.4 . . ?
 H22A C22A H22B 106.9 . . ?
 C23A C22A N4A 120(2) . . ?
 C23A C22A H22A 107.4 . . ?
 C23A C22A H22B 107.4 . . ?
 N4B C15B H15C 110.2 . . ?
 N4B C15B H15D 110.2 . . ?
 N4B C15B C16B 107.7(17) . . ?
 H15C C15B H15D 108.5 . . ?
 C16B C15B H15C 110.2 . . ?
 C16B C15B H15D 110.2 . . ?
 N4B C29B H29C 108.5 . . ?
 N4B C29B H29D 108.5 . . ?
 N4B C29B C30B 115.0(18) . . ?
 H29C C29B H29D 107.5 . . ?
 C30B C29B H29C 108.5 . . ?
 C30B C29B H29D 108.5 . . ?
 H28A C28A H28B 109.5 . . ?
 H28A C28A H28C 109.5 . . ?
 H28B C28A H28C 109.5 . . ?
 C27A C28A H28A 109.5 . . ?
 C27A C28A H28B 109.5 . . ?
 C27A C28A H28C 109.5 . . ?
 N4B C22B H22C 108.3 . . ?
 N4B C22B H22D 108.3 . . ?
 H22C C22B H22D 107.4 . . ?
 C23B C22B N4B 115.8(19) . . ?
 C23B C22B H22C 108.3 . . ?
 C23B C22B H22D 108.3 . . ?
 N4A C29A H29A 109.9 . . ?
 N4A C29A H29B 109.9 . . ?
 N4A C29A C30A 108.7(17) . . ?
 H29A C29A H29B 108.3 . . ?
 C30A C29A H29A 109.9 . . ?
 C30A C29A H29B 109.9 . . ?
 H28D C28B H28E 109.5 . . ?
 H28D C28B H28F 109.5 . . ?
 H28E C28B H28F 109.5 . . ?
 C27B C28B H28D 109.5 . . ?
 C27B C28B H28E 109.5 . . ?
 C27B C28B H28F 109.5 . . ?
 H21A C21A H21B 109.5 . . ?
 H21A C21A H21C 109.5 . . ?
 H21B C21A H21C 109.5 . . ?
 C20A C21A H21A 109.5 . . ?
 C20A C21A H21B 109.5 . . ?
 C20A C21A H21C 109.5 . . ?
 H21D C21B H21E 109.5 . . ?
 H21D C21B H21F 109.5 . . ?
 H21E C21B H21F 109.5 . . ?
 C20B C21B H21D 109.5 . . ?
 C20B C21B H21E 109.5 . . ?
 C20B C21B H21F 109.5 . . ?
 F4B P1B F5B 90.5 . . ?
 F4B P1B F6B 89.6 . . ?
 F1B P1B F4B 90.2 . . ?
 F1B P1B F2B 90.0 . . ?
 F1B P1B F3B 179.94(14) . . ?
 F1B P1B F5B 90.6 . . ?
 F1B P1B F6B 89.4 . . ?
 F2B P1B F4B 179.80(10) . . ?
 F2B P1B F5B 89.7 . . ?
 F2B P1B F6B 90.2 . . ?
 F3B P1B F4B 89.9 . . ?
 F3B P1B F2B 90.0 . . ?
 F3B P1B F5B 89.5 . . ?
 F3B P1B F6B 90.5 . . ?
 F5B P1B F6B 179.90(8) . . ?
 F5C P1C F4C 88.9 . . ?
 F5C P1C F6C 176.2 . . ?
 F5C P1C F3C 89.4 . . ?
 F5C P1C F2C 91.3 . . ?
 F1C P1C F5C 89.9 . . ?
 F1C P1C F4C 94.8 . . ?
 F1C P1C F6C 93.1 . . ?
 F1C P1C F3C 179.26(7) . . ?
 F1C P1C F2C 88.7 . . ?
 F6C P1C F4C 93.1 . . ?
 F6C P1C F2C 86.5 . . ?
 F3C P1C F4C 85.4 . . ?
 F3C P1C F6C 87.6 . . ?
 F3C P1C F2C 91.0 . . ?
 F2C P1C F4C 176.5 . . ?
 H34A C34A H34B 109.5 . . ?
 H34A C34A H34C 109.5 . . ?
 H34B C34A H34C 109.5 . . ?
 C33A C34A H34A 109.5 . . ?
 C33A C34A H34B 109.5 . . ?
 C33A C34A H34C 109.5 . . ?
 H35A C35B H35B 109.5 . . ?
 H35A C35B H35C 109.5 . . ?
 H35B C35B H35C 109.5 . . ?
 C34B C35B H35A 109.5 . . ?
 C34B C35B H35B 109.5 . . ?
 C34B C35B H35C 109.5 . . ?
 C16B N1B Co1B 113.7(12) . . ?
 C16B N1B C20B 116.2 . . ?
 C20B N1B Co1B 129.9(12) . . ?
 N1B C16B C15B 117.0(17) . . ?
 N1B C16B C17B 124.5 . . ?
 C17B C16B C15B 118.4(17) . . ?
 C16B C17B H17B 120.9 . . ?
 C18B C17B C16B 118.1 . . ?
 C18B C17B H17B 120.9 . . ?
 C17B C18B H18B 120.6 . . ?
 C17B C18B C19B 118.8 . . ?
 C19B C18B H18B 120.6 . . ?
 C18B C19B H19B 120.5 . . ?
 C18B C19B C20B 119.1 . . ?
 C20B C19B H19B 120.5 . . ?
 N1B C20B C21B 120.1(17) . . ?
 N1B C20B C19B 123.3 . . ?
 C19B C20B C21B 116.6(17) . . ?
 C30B N3B Co1B 113.0(11) . . ?
 C30B N3B C34B 116.1 . . ?
 C34B N3B Co1B 129.6(11) . . ?
 N3B C30B C29B 112.5(17) . . ?
 N3B C30B C31B 124.6 . . ?
 C31B C30B C29B 122.8(17) . . ?
 C30B C31B H31B 120.9 . . ?
 C32B C31B C30B 118.2 . . ?
 C32B C31B H31B 120.9 . . ?
 C31B C32B H32B 120.6 . . ?
 C31B C32B C33B 118.8 . . ?
 C33B C32B H32B 120.6 . . ?
 C32B C33B H33B 120.4 . . ?
 C32B C33B C34B 119.1 . . ?
 C34B C33B H33B 120.4 . . ?
 N3B C34B C35B 124(2) . . ?
 N3B C34B C33B 123.2 . . ?
 N3B C34B H34D 118.4 . . ?
 C33B C34B C35B 112(2) . . ?
 C33B C34B H34D 118.4 . . ?
 C23B N2B Co1B 111.4(12) . . ?
 C23B N2B C27B 116.0 . . ?
 C27B N2B Co1B 131.8(12) . . ?
 N2B C23B C22B 120.1(14) . . ?
 N2B C23B C24B 124.5 . . ?
 C24B C23B C22B 115.2(14) . . ?
 C23B C24B H24B 120.9 . . ?
 C25B C24B C23B 118.3 . . ?
 C25B C24B H24B 120.9 . . ?
 C24B C25B H25B 120.6 . . ?
 C26B C25B C24B 118.8 . . ?
 C26B C25B H25B 120.6 . . ?
 C25B C26B H26B 120.6 . . ?
 C25B C26B C27B 118.9 . . ?
 C27B C26B H26B 120.6 . . ?
 N2B C27B C28B 123(2) . . ?
 N2B C27B C26B 123.5 . . ?
 N2B C27B H27B 118.3 . . ?
 C26B C27B C28B 113(2) . . ?
 C26B C27B H27B 118.3 . . ?
 C23A N2A Co1A 111.7(11) . . ?
 C23A N2A C27A 116.2 . . ?
 C27A N2A Co1A 131.3(11) . . ?
 N2A C23A C22A 118.9(14) . . ?
 N2A C23A C24A 124.3 . . ?
 C24A C23A C22A 116.7(14) . . ?
 C23A C24A H24A 120.8 . . ?
 C25A C24A C23A 118.3 . . ?
 C25A C24A H24A 120.8 . . ?
 C24A C25A H25A 120.6 . . ?
 C26A C25A C24A 118.8 . . ?
 C26A C25A H25A 120.6 . . ?
 C25A C26A H26A 120.5 . . ?
 C25A C26A C27A 119.0 . . ?
 C27A C26A H26A 120.5 . . ?
 N2A C27A C28A 118(3) . . ?
 N2A C27A C26A 123.4 . . ?
 N2A C27A H27A 118.3 . . ?
 C26A C27A C28A 118(3) . . ?
 C26A C27A H27A 118.3 . . ?
 C20A N1A Co1A 129.7(12) . . ?
 C20A N1A C16A 116.2 . . ?
 C16A N1A Co1A 112.8(12) . . ?
 N1A C20A C21A 116.8(17) . . ?
 N1A C20A C19A 124.2 . . ?
 C19A C20A C21A 118.8(17) . . ?
 C20A C19A H19A 120.8 . . ?
 C18A C19A C20A 118.5 . . ?
 C18A C19A H19A 120.8 . . ?
 C19A C18A H18A 120.6 . . ?
 C17A C18A C19A 118.8 . . ?
 C17A C18A H18A 120.6 . . ?
 C18A C17A H17A 120.6 . . ?
 C18A C17A C16A 118.8 . . ?
 C16A C17A H17A 120.6 . . ?
 N1A C16A C15A 116.9(17) . . ?
 N1A C16A C17A 123.5 . . ?
 C17A C16A C15A 119.5(17) . . ?
 C30A N3A Co1A 111.4(12) . . ?
 C30A N3A C33A 116.2 . . ?
 C33A N3A Co1A 131.3(12) . . ?
 N3A C30A C29A 119.4(16) . . ?
 N3A C30A C31A 124.5 . . ?
 C31A C30A C29A 116.1(16) . . ?
 C30A C31A H31A 120.9 . . ?
 C32A C31A C30A 118.2 . . ?
 C32A C31A H31A 120.9 . . ?
 C31A C32A H32A 120.6 . . ?
 C31A C32A C1I 118.8 . . ?
 C1I C32A H32A 120.6 . . ?
 C32A C1I H1I 120.5 . . ?
 C32A C1I C33A 119.1 . . ?
 C33A C1I H1I 120.5 . . ?
 N3A C33A C34A 128(3) . . ?
 N3A C33A C1I 123.2 . . ?
 N3A C33A H33A 118.4 . . ?
 C1I C33A C34A 109(3) . . ?
 C1I C33A H33A 118.4 . . ?
 C2B C3B C7B 120.7(13) . . ?
 C4B C3B C2B 117.5(11) . . ?
 C4B C3B C7B 121.8(11) . . ?
 C3B C7B C9B 109.5 . . ?
 C3B C7B C10B 109.3 . . ?
 C8B C7B C3B 112.7 . . ?
 C8B C7B C9B 107.7 . . ?
 C8B C7B C10B 108.0 . . ?
 C10B C7B C9B 109.5 . . ?
 C7B C8B H8BA 109.5 . . ?
 C7B C8B H8BB 109.5 . . ?
 C7B C8B H8BC 109.5 . . ?
 H8BA C8B H8BB 109.5 . . ?
 H8BA C8B H8BC 109.5 . . ?
 H8BB C8B H8BC 109.5 . . ?
 C7B C9B H9BA 109.5 . . ?
 C7B C9B H9BB 109.5 . . ?
 C7B C9B H9BC 109.5 . . ?
 H9BA C9B H9BB 109.5 . . ?
 H9BA C9B H9BC 109.5 . . ?
 H9BB C9B H9BC 109.5 . . ?
 C7B C10B H10D 109.5 . . ?
 C7B C10B H10E 109.5 . . ?
 C7B C10B H10F 109.5 . . ?
 H10D C10B H10E 109.5 . . ?
 H10D C10B H10F 109.5 . . ?
 H10E C10B H10F 109.5 . . ?
 C6B C5B C11B 121.6(13) . . ?
 C4B C5B C6B 121.9(12) . . ?
 C4B C5B C11B 116.5(12) . . ?
 C5B C11B C14B 109.5 . . ?
 C5B C11B C12B 109.7 . . ?
 C13B C11B C5B 112.3 . . ?
 C13B C11B C14B 107.9 . . ?
 C13B C11B C12B 108.1 . . ?
 C14B C11B C12B 109.3 . . ?
 C11B C13B H13G 109.5 . . ?
 C11B C13B H13H 109.5 . . ?
 C11B C13B H13I 109.5 . . ?
 H13G C13B H13H 109.5 . . ?
 H13G C13B H13I 109.5 . . ?
 H13H C13B H13I 109.5 . . ?
 C11B C14B H14G 109.5 . . ?
 C11B C14B H14H 109.5 . . ?
 C11B C14B H14I 109.5 . . ?
 H14G C14B H14H 109.5 . . ?
 H14G C14B H14I 109.5 . . ?
 H14H C14B H14I 109.5 . . ?
 C11B C12B H12G 109.5 . . ?
 C11B C12B H12H 109.5 . . ?
 C11B C12B H12I 109.5 . . ?
 H12G C12B H12H 109.5 . . ?
 H12G C12B H12I 109.5 . . ?
 H12H C12B H12I 109.5 . . ?
 H10A C10A H10B 109.5 . . ?
 H10A C10A H10C 109.5 . . ?
 H10B C10A H10C 109.5 . . ?
 C7A C10A H10A 109.5 . . ?
 C7A C10A H10B 109.5 . . ?
 C7A C10A H10C 109.5 . . ?
 C10A C7A C8A 112.4 . . ?
 C10A C7A C3A 109.3 . . ?
 C10A C7A C9A 109.4 . . ?
 C8A C7A C3A 108.4 . . ?
 C8A C7A C9A 107.8 . . ?
 C9A C7A C3A 109.4 . . ?
 C7A C8A H8AA 109.5 . . ?
 C7A C8A H8AB 109.5 . . ?
 C7A C8A H8AC 109.5 . . ?
 H8AA C8A H8AB 109.5 . . ?
 H8AA C8A H8AC 109.5 . . ?
 H8AB C8A H8AC 109.5 . . ?
 C2A C3A C7A 121.0(12) . . ?
 C4A C3A C2A 116.9(11) . . ?
 C4A C3A C7A 122.0(11) . . ?
 C7A C9A H9AA 109.5 . . ?
 C7A C9A H9AB 109.5 . . ?
 C7A C9A H9AC 109.5 . . ?
 H9AA C9A H9AB 109.5 . . ?
 H9AA C9A H9AC 109.5 . . ?
 H9AB C9A H9AC 109.5 . . ?
 H14A C14A H14B 109.5 . . ?
 H14A C14A H14C 109.5 . . ?
 H14B C14A H14C 109.5 . . ?
 C11A C14A H14A 109.5 . . ?
 C11A C14A H14B 109.5 . . ?
 C11A C14A H14C 109.5 . . ?
 C14A C11A C13A 112.4 . . ?
 C14A C11A C12A 109.4 . . ?
 C14A C11A C5A 109.3 . . ?
 C13A C11A C12A 108.0 . . ?
 C13A C11A C5A 108.0 . . ?
 C5A C11A C12A 109.7 . . ?
 C13C C11A C5A 107(3) . . ?
 C14C C11A C5A 113(2) . . ?
 C14C C11A C13C 110.1(18) . . ?
 C12C C11A C5A 106(3) . . ?
 C12C C11A C13C 110.0(18) . . ?
 C12C C11A C14C 110(2) . . ?
 C11A C13A H13A 109.5 . . ?
 C11A C13A H13B 109.5 . . ?
 C11A C13A H13C 109.5 . . ?
 H13A C13A H13B 109.5 . . ?
 H13A C13A H13C 109.5 . . ?
 H13B C13A H13C 109.5 . . ?
 C11A C12A H12A 109.5 . . ?
 C11A C12A H12B 109.5 . . ?
 C11A C12A H12C 109.5 . . ?
 H12A C12A H12B 109.5 . . ?
 H12A C12A H12C 109.5 . . ?
 H12B C12A H12C 109.5 . . ?
 C6A C5A C11A 123.0(14) . . ?
 C4A C5A C6A 120.4(12) . . ?
 C4A C5A C11A 116.4(14) . . ?
 C11A C13C H13D 109.5 . . ?
 C11A C13C H13E 109.5 . . ?
 C11A C13C H13F 109.5 . . ?
 H13D C13C H13E 109.5 . . ?
 H13D C13C H13F 109.5 . . ?
 H13E C13C H13F 109.5 . . ?
 C11A C14C H14D 109.5 . . ?
 C11A C14C H14E 109.5 . . ?
 C11A C14C H14F 109.5 . . ?
 H14D C14C H14E 109.5 . . ?
 H14D C14C H14F 109.5 . . ?
 H14E C14C H14F 109.5 . . ?
 C11A C12C H12D 109.5 . . ?
 C11A C12C H12E 109.5 . . ?
 C11A C12C H12F 109.5 . . ?
 H12D C12C H12E 109.5 . . ?
 H12D C12C H12F 109.5 . . ?
 H12E C12C H12F 109.5 . . ?
 F3 P2 F4 89.8 . . ?
 F3 P2 F5 179.9(3) . . ?
 F3 P2 F6 90.2 . . ?
 F3 P2 F7 90.0 . . ?
 F3 P2 F8 90.0 . . ?
 F4 P2 F7 90.3 . . ?
 F4 P2 F8 89.7 . . ?
 F5 P2 F4 90.1 . . ?
 F5 P2 F6 89.9 . . ?
 F5 P2 F7 89.9 . . ?
 F5 P2 F8 90.1 . . ?
 F6 P2 F4 180.0 . . ?
 F6 P2 F7 89.7 . . ?
 F6 P2 F8 90.3 . . ?
 F8 P2 F7 179.96(15) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Co1A O2A C2A C1A 4.3(15) . . . . ?
 Co1A O2A C2A C3A -175.2(11) . . . . ?
 Co1A O1A C1A C6A 176.8(8) . . . . ?
 Co1A O1A C1A C2A -0.1(15) . . . . ?
 Co1A N4A C15A C16A 46.8(17) . . . . ?
 Co1A N4A C22A C23A 15.7(16) . . . . ?
 Co1A N4A C29A C30A -41.6(15) . . . . ?
 Co1A N2A C23A C22A 12.3(12) . . . . ?
 Co1A N2A C23A C24A -170.3(6) . . . . ?
 Co1A N2A C27A C28A -14(2) . . . . ?
 Co1A N2A C27A C26A 167.4(8) . . . . ?
 Co1A N1A C20A C21A -9.1(16) . . . . ?
 Co1A N1A C20A C19A 166.1(8) . . . . ?
 Co1A N1A C16A C15A 7.7(12) . . . . ?
 Co1A N1A C16A C17A -169.2(6) . . . . ?
 Co1A N3A C30A C29A -13.2(11) . . . . ?
 Co1A N3A C30A C31A 169.6(6) . . . . ?
 Co1A N3A C33A C34A 15(3) . . . . ?
 Co1A N3A C33A C1I -167.6(8) . . . . ?
 Co1B O2B C2B C1B 2.5(15) . . . . ?
 Co1B O2B C2B C3B -177.4(11) . . . . ?
 Co1B O1B C1B C6B 176.1(8) . . . . ?
 Co1B O1B C1B C2B -4.4(15) . . . . ?
 Co1B N4B C15B C16B 44.7(15) . . . . ?
 Co1B N4B C29B C30B -44.4(18) . . . . ?
 Co1B N4B C22B C23B 18.0(15) . . . . ?
 Co1B N1B C16B C15B 2.4(11) . . . . ?
 Co1B N1B C16B C17B -174.7(6) . . . . ?
 Co1B N1B C20B C21B -5.7(15) . . . . ?
 Co1B N1B C20B C19B 173.1(7) . . . . ?
 Co1B N3B C30B C29B -15.8(10) . . . . ?
 Co1B N3B C30B C31B 168.4(6) . . . . ?
 Co1B N3B C34B C35B 1(3) . . . . ?
 Co1B N3B C34B C33B -166.8(7) . . . . ?
 Co1B N2B C23B C22B 13.0(12) . . . . ?
 Co1B N2B C23B C24B -171.2(6) . . . . ?
 Co1B N2B C27B C28B -13(2) . . . . ?
 Co1B N2B C27B C26B 168.3(8) . . . . ?
 O2B C2B C3B C4B 178.0(15) . . . . ?
 O2B C2B C3B C7B -1(2) . . . . ?
 O2A C2A C3A C4A -178.8(15) . . . . ?
 O2A C2A C3A C7A -3(2) . . . . ?
 O1B C1B C2B O2B 2(2) . . . . ?
 O1B C1B C2B C3B -178.3(14) . . . . ?
 O1A C1A C6A C5A -176.5(14) . . . . ?
 O1A C1A C2A O2A -3.0(19) . . . . ?
 O1A C1A C2A C3A 176.5(14) . . . . ?
 N4A C15A C16A N1A -38.9(19) . . . . ?
 N4A C15A C16A C17A 138.2(14) . . . . ?
 N4A C22A C23A N2A -20.7(19) . . . . ?
 N4A C22A C23A C24A 161.7(11) . . . . ?
 N4A C29A C30A N3A 39.2(18) . . . . ?
 N4A C29A C30A C31A -143.4(12) . . . . ?
 C1A C6A C5A C4A -3(2) . . . . ?
 C1A C6A C5A C11A -177.4(13) . . . . ?
 C1A C2A C3A C4A 2(2) . . . . ?
 C1A C2A C3A C7A 177.3(11) . . . . ?
 N4B C15B C16B N1B -32.4(18) . . . . ?
 N4B C15B C16B C17B 144.9(12) . . . . ?
 N4B C29B C30B N3B 43(2) . . . . ?
 N4B C29B C30B C31B -141.1(15) . . . . ?
 N4B C22B C23B N2B -22.5(19) . . . . ?
 N4B C22B C23B C24B 161.3(11) . . . . ?
 C6B C1B C2B O2B -178.8(14) . . . . ?
 C6B C1B C2B C3B 1.1(16) . . . . ?
 C6B C5B C11B C13B -111.5(15) . . . . ?
 C6B C5B C11B C14B 128.6(15) . . . . ?
 C6B C5B C11B C12B 8.8(15) . . . . ?
 C6A C1A C2A O2A -179.6(13) . . . . ?
 C6A C1A C2A C3A -0.1(16) . . . . ?
 C1B C6B C5B C4B 0(2) . . . . ?
 C1B C6B C5B C11B -179.9(11) . . . . ?
 C1B C2B C3B C4B -2(2) . . . . ?
 C1B C2B C3B C7B 179.4(11) . . . . ?
 C2B C3B C7B C8B 60.2(12) . . . . ?
 C2B C3B C7B C9B -59.7(12) . . . . ?
 C2B C3B C7B C10B -179.7(12) . . . . ?
 C2A C1A C6A C5A 0.6(15) . . . . ?
 C4B C3B C7B C8B -118.5(15) . . . . ?
 C4B C3B C7B C9B 121.6(15) . . . . ?
 C4B C3B C7B C10B 1.6(15) . . . . ?
 C4B C5B C11B C13B 68.6(18) . . . . ?
 C4B C5B C11B C14B -51.3(18) . . . . ?
 C4B C5B C11B C12B -171.2(18) . . . . ?
 C15A N4A C22A C23A 127(2) . . . . ?
 C15A N4A C29A C30A -156.5(19) . . . . ?
 C22A N4A C15A C16A -63(3) . . . . ?
 C22A N4A C29A C30A 69(2) . . . . ?
 C22A C23A C24A C25A 178.3(13) . . . . ?
 C15B N4B C29B C30B -161(2) . . . . ?
 C15B N4B C22B C23B 132(2) . . . . ?
 C15B C16B C17B C18B -176.3(12) . . . . ?
 C29B N4B C15B C16B 159(2) . . . . ?
 C29B N4B C22B C23B -93(3) . . . . ?
 C29B C30B C31B C32B -174.5(12) . . . . ?
 C22B N4B C15B C16B -68(3) . . . . ?
 C22B N4B C29B C30B 68(3) . . . . ?
 C22B C23B C24B C25B 177.0(13) . . . . ?
 C29A N4A C15A C16A 162.7(19) . . . . ?
 C29A N4A C22A C23A -97(2) . . . . ?
 C29A C30A C31A C32A -176.5(11) . . . . ?
 C21A C20A C19A C18A 175.9(17) . . . . ?
 N1B C16B C17B C18B 0.8 . . . . ?
 C16B N1B C20B C21B -179.7(16) . . . . ?
 C16B N1B C20B C19B -0.9 . . . . ?
 C16B C17B C18B C19B -1.1 . . . . ?
 C17B C18B C19B C20B 0.5 . . . . ?
 C18B C19B C20B C21B 179.4(15) . . . . ?
 C18B C19B C20B N1B 0.5 . . . . ?
 C20B N1B C16B C15B 177.3(12) . . . . ?
 C20B N1B C16B C17B 0.2 . . . . ?
 N3B C30B C31B C32B 0.9 . . . . ?
 C30B N3B C34B C35B 167(3) . . . . ?
 C30B N3B C34B C33B -1.0 . . . . ?
 C30B C31B C32B C33B -1.2 . . . . ?
 C31B C32B C33B C34B 0.5 . . . . ?
 C32B C33B C34B C35B -169(3) . . . . ?
 C32B C33B C34B N3B 0.6 . . . . ?
 C34B N3B C30B C29B 176.0(10) . . . . ?
 C34B N3B C30B C31B 0.2 . . . . ?
 N2B C23B C24B C25B 1.0 . . . . ?
 C23B N2B C27B C28B 178(2) . . . . ?
 C23B N2B C27B C26B -0.8 . . . . ?
 C23B C24B C25B C26B -1.3 . . . . ?
 C24B C25B C26B C27B 0.7 . . . . ?
 C25B C26B C27B C28B -179(2) . . . . ?
 C25B C26B C27B N2B 0.4 . . . . ?
 C27B N2B C23B C22B -175.7(13) . . . . ?
 C27B N2B C23B C24B 0.1 . . . . ?
 N2A C23A C24A C25A 0.8 . . . . ?
 C23A N2A C27A C28A 178(2) . . . . ?
 C23A N2A C27A C26A -1.0 . . . . ?
 C23A C24A C25A C26A -1.3 . . . . ?
 C24A C25A C26A C27A 0.7 . . . . ?
 C25A C26A C27A C28A -179(2) . . . . ?
 C25A C26A C27A N2A 0.5 . . . . ?
 C27A N2A C23A C22A -177.2(13) . . . . ?
 C27A N2A C23A C24A 0.3 . . . . ?
 N1A C20A C19A C18A 0.8 . . . . ?
 C20A N1A C16A C15A 176.0(12) . . . . ?
 C20A N1A C16A C17A -1.0 . . . . ?
 C20A C19A C18A C17A -1.2 . . . . ?
 C19A C18A C17A C16A 0.5 . . . . ?
 C18A C17A C16A C15A -176.3(12) . . . . ?
 C18A C17A C16A N1A 0.6 . . . . ?
 C16A N1A C20A C21A -175.0(16) . . . . ?
 C16A N1A C20A C19A 0.2 . . . . ?
 N3A C30A C31A C32A 0.8 . . . . ?
 C30A N3A C33A C34A -178(3) . . . . ?
 C30A N3A C33A C1I -0.9 . . . . ?
 C30A C31A C32A C1I -1.2 . . . . ?
 C31A C32A C1I C33A 0.6 . . . . ?
 C32A C1I C33A C34A 178(3) . . . . ?
 C32A C1I C33A N3A 0.5 . . . . ?
 C33A N3A C30A C29A 177.4(12) . . . . ?
 C33A N3A C30A C31A 0.2 . . . . ?
 C3B C4B C5B C6B -1(3) . . . . ?
 C3B C4B C5B C11B 178.9(13) . . . . ?
 C5B C6B C1B O1B 179.4(14) . . . . ?
 C5B C6B C1B C2B -0.1(15) . . . . ?
 C5B C4B C3B C2B 2(3) . . . . ?
 C5B C4B C3B C7B -179.4(15) . . . . ?
 C10A C7A C3A C2A -178.5(12) . . . . ?
 C10A C7A C3A C4A -3.1(15) . . . . ?
 C8A C7A C3A C2A 58.6(12) . . . . ?
 C8A C7A C3A C4A -126.0(15) . . . . ?
 C3A C4A C5A C6A 5(3) . . . . ?
 C3A C4A C5A C11A 179.7(15) . . . . ?
 C9A C7A C3A C2A -58.7(12) . . . . ?
 C9A C7A C3A C4A 116.7(16) . . . . ?
 C14A C11A C5A C6A 129(3) . . . . ?
 C14A C11A C5A C4A -45(3) . . . . ?
 C13A C11A C5A C6A -108(3) . . . . ?
 C13A C11A C5A C4A 77(3) . . . . ?
 C12A C11A C5A C6A 9(3) . . . . ?
 C12A C11A C5A C4A -165(3) . . . . ?
 C5A C4A C3A C2A -4(3) . . . . ?
 C5A C4A C3A C7A -179.6(16) . . . . ?
 C13C C11A C5A C6A -174(2) . . . . ?
 C13C C11A C5A C4A 11(2) . . . . ?
 C14C C11A C5A C6A 65(3) . . . . ?
 C14C C11A C5A C4A -110(3) . . . . ?
 C12C C11A C5A C6A -57(3) . . . . ?
 C12C C11A C5A C4A 128(2) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 420 electrons were 
found in a volume of 1572Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Unit Cell 
which account for 400 electrons 
per unit cell.
;
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.163 0.124 0.204 393.3 105.1 '2 C7H8'
 2 -0.416 -0.124 0.796 393.3 105.6 '2 C7H8'
 3 -0.644 0.376 0.704 393.3 105.2 '2 C7H8'
 4 -0.491 0.624 0.296 393.3 105.5 '2 C7H8'

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

data_Me2tpa_430MPa
_audit_creation_date               2024-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;

_publ_contact_author_name        'Stephen A. Moggach'                                
_publ_contact_author_address                                                    
;                                                                               
Prof Stephen Moggach
Professor of Structural Chemistry
Chemistry, M310
School of Molecular Sciences
The University of Western Australia
35 Stirling Hwy, Crawley, WA 6009
AUSTRALIA
;                                                                               
                                                                                
_publ_contact_author_phone       '+61 8 6488 7107'                              
_publ_contact_author_email       'stephen.moggach@uwa.edu.au'            
        
_chemical_name_common             'Co(Me2tpa)(dbdiox)'
_chemical_name_systematic          
'Cobalt(bis(2-pyridyl-3-methyl)(pyridyl)amine)(3,5-di-tert-butyl-1,2-dioxolene)'
_chemical_formula_moiety           'C34 H42 Co N4 O2, [P F6], [C7 H8]'
_chemical_formula_sum              'C41 H50 Co F6 N4 O2 P'
_chemical_formula_weight           834.75
_chemical_melting_point            ?

#CIF VALIDATION:

# start Validation Reply Form

_vrf_ATOM007_Me2tpa_430MPa
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured. This meant that
the anisotropic displacements parameters could not be refined.
;

_vrf_THETM01_Me2tpa_430MPa
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: ata was collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT029_Me2tpa_430MPa
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.489 Why?
RESPONSE: ata was collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT084_Me2tpa_430MPa
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.48 Report
RESPONSE: Data was collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT201_Me2tpa_430MPa
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 82 Report
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured. This meant that
the anisotropic displacements parameters could not be refined.
;

_vrf_PLAT412_Me2tpa_430MPa
;
PROBLEM: Short Intra XH3 .. XHn H4A ..H10C . 1.68 Ang.
RESPONSE: The structure is at high-presusre.
;

_vrf_PLAT242_Me2tpa_430MPa
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of C11B Check
RESPONSE: C11B is the central atom of a tertiary-butyl group. The
three methyl groups connected to it are free to rotate.
;

_vrf_PLAT341_Me2tpa_430MPa
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02772 Ang.
RESPONSE: Data was collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT910_Me2tpa_430MPa
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 31 Note
RESPONSE: See below for sections 4 and 5 of PLATON ckf.
Section 4
===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured Total Missing
-------------------------------------------------------------------------------
 18.87     0.455     0.805         3749     3018      731

Note: The Reported Completeness refers to the Actual H,K,L Index Range


Section 5
===============================================================================
R-Value Statistics as a Function of Resolution (in Resolution Shell)
===============================================================================
Theta sin(Th)/L    #     R1    wR2      S     Rs av(I/SigW)   av(I)    av(SigW)
-------------------------------------------------------------------------------
 12.38  0.302    985  0.147  0.499  2.330  0.056   4.12     8038.95     1596.19
 15.68  0.380    891  0.152  0.446  1.856  0.099   3.53     2084.80      449.84
 18.02  0.435    791  0.164  0.485  1.512  0.203   2.38      909.96      277.41
 18.87  0.455    351  0.145  0.462  1.182  0.341   1.78      598.80      258.23

R(sig) = sum(sig(I)) / sum(I) =  0.0790

-------------------------------------------------------------------------------
From FCF: R1 = 0.1510(   2058), wR2 = 0.4784(   3018), S =   1.977
From CIF: R1 = 0.1510(   2058), wR2 = 0.4784(   3018), S =   1.977, Npar =  277

No (SHELXL) Optimized Weights:  wR2 = 0.5184         , S =    8.92

;

_vrf_PLAT911_Me2tpa_430MPa
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.455 700 Report
RESPONSE: See response to previous query (PLAT910).
;

_vrf_PLAT934_Me2tpa_430MPa
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 2 Check
RESPONSE: Outliers correspond to pollutant reflections from the diamond
anvil cell.
;

# end Validation Reply Form

loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     11.4495(5)
_cell_length_b                     31.4784(16)
_cell_length_c                     21.733(8)
_cell_angle_alpha                  90
_cell_angle_beta                   93.841(9)
_cell_angle_gamma                  90
_cell_volume                       7815(3)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      8048
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        18.8780
_cell_measurement_theta_min        3.2630
_shelx_estimated_absorpt_T_max     0.973
_shelx_estimated_absorpt_T_min     0.932
_exptl_absorpt_coefficient_mu      0.550
_exptl_absorpt_correction_T_max    0.7443
_exptl_absorpt_correction_T_min    0.3184
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1283 before and 0.0749 after correction.
The Ratio of minimum to maximum transmission is 0.4278.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dull dark green'
_exptl_crystal_colour_lustre       dull
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.419
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               3488
_exptl_crystal_size_max            0.13
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1443
_diffrn_reflns_av_unetI/netI       0.0790
_diffrn_reflns_Laue_measured_fraction_full  0.489
_diffrn_reflns_Laue_measured_fraction_max  0.489
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         28
_diffrn_reflns_limit_k_min         -28
_diffrn_reflns_limit_l_max         8
_diffrn_reflns_limit_l_min         -8
_diffrn_reflns_number              23893
_diffrn_reflns_point_group_measured_fraction_full  0.489
_diffrn_reflns_point_group_measured_fraction_max  0.489
_diffrn_reflns_theta_full          18.868
_diffrn_reflns_theta_max           18.868
_diffrn_reflns_theta_min           3.246
_diffrn_ambient_temperature        293(2)
_diffrn_ambient_pressure           430000
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.489
_diffrn_measured_fraction_theta_max  0.489
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -40.00 -15.00   0.50  340.00    --   13.12  77.00 -20.00   50
  2  ω     -1.00  24.00   0.50  340.00    --   13.12 -77.00-146.00   50
  3  ω    -53.00 -28.00   0.50  340.00    --  -13.27  77.00 -20.00   50
  4  ω    -39.00  -6.00   0.50  340.00    --   13.12  53.00 -17.00   66
  5  ω     51.00  76.00   0.50  340.00    --   13.12 -97.00-143.00   50
  6  ω     -3.00  50.00   0.50  340.00    --   13.12 -67.00  23.00  106
  7  ω     30.00  55.00   0.50  340.00    --   13.12 -99.00-150.00   50
  8  ω     -4.00  18.00   0.50  340.00    --   13.12 -57.00   0.00   44
  9  ω     -1.00  25.00   0.50  340.00    --   13.12 -38.00-180.00   52
 10  ω    -93.00 -68.00   0.50  340.00    --   13.12 178.00  60.00   50
 11  ω     10.00  38.00   0.50  340.00    --   13.12-114.00  45.00   56
 12  ω     30.00  55.00   0.50  340.00    --   13.12 -99.00  30.00   50
 13  ω     17.00  58.00   0.50  340.00    --   13.12 -57.00-180.00   82
 14  ω    -11.00  15.00   0.50  340.00    --  -13.27 -53.00-162.00   52
 15  ω    -18.00   8.00   0.50  340.00    --  -13.27 -53.00  17.00   52
 16  ω    -93.00 -68.00   0.50  340.00    --  -13.27 178.00 -90.00   50
 17  ω    -99.00 -73.00   0.50  340.00    --  -13.27-178.00 -90.00   52
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Rigaku XtaLAB Synergy S'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2058
_reflns_number_total               3018
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max           1.354
_refine_diff_density_min           -0.630
_refine_diff_density_rms           0.146
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.977
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       277
_refine_ls_number_reflns           3018
_refine_ls_number_restraints       287
_refine_ls_R_factor_all            0.2015
_refine_ls_R_factor_gt             0.1510
_refine_ls_restrained_S_all        1.934
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.4064
_refine_ls_wR_factor_ref           0.4784
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6B-C1B = C6B-C5B = C5B-C4B = C4B-C3B = C3B-C2B = C2B-C1B
 1.4 with sigma of 0.02
 C20A-C21A = C33A-C34A = C28A-C27A = C21B-C20B = C35B-C34B = C28B-C27B
 1.43 with sigma of 0.02
 N4A-C15A = N4A-C29A = N4A-C22A = N4B-C15B = N4B-C22B = N4B-C29B
 1.473 with sigma of 0.02
 C22A-C23A = C29A-C30A = C16A-C15A = C16B-C15B = C30B-C29B = C22B-C23B
 1.493 with sigma of 0.02
 C3A-C2A = C4A-C3A = C5A-C4A = C6A-C5A = C6A-C1A = C2A-C1A
 1.4 with sigma of 0.02
 C3A-C2A = C4A-C3A = C5A-C4A = C6A-C5A = C6A-C1A = C2A-C1A = C3B-C2B = C4B-C3B
 = C5B-C4B = C6B-C5B = C6B-C1B = C2B-C1B
 1.4 with sigma of 0.02
 C3B-C5B
 2.4 with sigma of 0.02
 C4B-C6B
 2.4 with sigma of 0.02
 C5B-C1B
 2.4 with sigma of 0.02
 C1B-C3B
 2.4 with sigma of 0.02
 C2B-C4B
 2.4 with sigma of 0.02
 C2A-C4A
 2.4 with sigma of 0.02
 C3A-C5A
 2.4 with sigma of 0.02
 C4A-C6A
 2.4 with sigma of 0.02
 C5A-C1A
 2.4 with sigma of 0.02
 C6A-C2A
 2.4 with sigma of 0.02
 C1A-C3A
 2.4 with sigma of 0.02
 N2A-C23A \\sim N2A-C27A
 with sigma of 0.02
 C4B-C5B \\sim C3B-C4B \\sim C4A-C3A \\sim C4A-C5A
 with sigma of 0.02
 C11A-C13A \\sim C11A-C13C
 with sigma of 0.02
 C6A-C5A \\sim C2A-C3A \\sim C3B-C2B \\sim C6B-C5B
 with sigma of 0.02
 C14C-C11A \\sim C13C-C11A \\sim C13A-C11A \\sim C12C-C11A \\sim C12A-C11A
\\sim C11A-C14A
 with sigma of 0.02
 C4B-C5B \\sim C4A-C5A
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 C7B-C8B \\sim C7B-C9B \\sim C7B-C10B \\sim C7B-C3B
 with sigma of 0.02
 C11B-C13B \\sim C11B-C14B \\sim C11B-C12B \\sim C11B-C5B
 with sigma of 0.02
 C11A-C13A \\sim C11A-C12A \\sim C11A-C5A \\sim C11A-C14A
 with sigma of 0.02
 C13B-C14B \\sim C13B-C12B \\sim C14B-C12B
 with sigma of 0.04
 C23A-C24A \\sim C24A-C25A \\sim C25A-C26A \\sim C26A-C27A
 with sigma of 0.02
 C5B-C13B \\sim C5B-C14B \\sim C5B-C12B
 with sigma of 0.04
 C13A-C12A \\sim C13A-C5A \\sim C12A-C5A
 with sigma of 0.04
 C13C-C14C \\sim C14C-C12C
 with sigma of 0.02
 C14A-C13A \\sim C14A-C12A \\sim C14A-C5A
 with sigma of 0.04
 C14C-C12C \\sim C12C-C13C
 with sigma of 0.02
 C6B-C3B \\sim C4B-C1B \\sim C5B-C2B
 with sigma of 0.02
 C8B-C9B \\sim C8B-C10B \\sim C9B-C10B
 with sigma of 0.04
 N2A-C26A \\sim N2A-C24A
 with sigma of 0.04
 C12C-C13C \\sim C13C-C14C
 with sigma of 0.02
 C3B-C8B \\sim C3B-C9B \\sim C3B-C10B
 with sigma of 0.04
 C25A-C27A \\sim C25A-C23A \\sim C26A-C24A \\sim C27A-C23A
 with sigma of 0.04
 C14A-C11A \\sim C14C-C11A
 with sigma of 0.02
 C11A-C12A \\sim C11A-C12C
 with sigma of 0.02
 N1A-C20A \\sim N1A-C16A
 with sigma of 0.02
 C20A-C19A \\sim C19A-C18A \\sim C18A-C17A \\sim C17A-C16A
 with sigma of 0.02
 N1A-C17A \\sim N1A-C19A
 with sigma of 0.04
 C18A-C16A \\sim C18A-C20A \\sim C17A-C19A \\sim C16A-C20A
 with sigma of 0.04
 C7A-C8A \\sim C7A-C3A \\sim C7A-C9A \\sim C7A-C10A
 with sigma of 0.02
 C8A-C3A \\sim C8A-C9A \\sim C3A-C9A
 with sigma of 0.04
 C10A-C8A \\sim C10A-C3A \\sim C10A-C9A
 with sigma of 0.04
 N3A-C30A \\sim N3A-C33A
 with sigma of 0.02
 C30A-C31A \\sim C31A-C32A \\sim C32A-C1I \\sim C1I-C33A
 with sigma of 0.02
 N3A-C1I \\sim N3A-C31A
 with sigma of 0.04
 C32A-C33A \\sim C32A-C30A \\sim C1I-C31A \\sim C33A-C30A
 with sigma of 0.04
 C4A-C3A \\sim C3B-C4B
 with sigma of 0.02
 C3B-C2B \\sim C2A-C3A
 with sigma of 0.02
 C29B-C22B \\sim C22B-C15B
 with sigma of 0.02
 C22B-C15B \\sim C15B-C29B
 with sigma of 0.02
 C15B-C29B \\sim C29B-C22B
 with sigma of 0.02
 C15A-C29A \\sim C29A-C22A
 with sigma of 0.02
 C29A-C22A \\sim C22A-C15A
 with sigma of 0.02
 C22A-C15A \\sim C15A-C29A
 with sigma of 0.02
 C2B-C1B \\sim C2A-C1A
 with sigma of 0.02
 P2-F3 \\sim P2-F4 \\sim P2-F5 \\sim P2-F6 \\sim P2-F7 \\sim P2-F8
 with sigma of 0.02
 F3-F4 \\sim F3-F6 \\sim F3-F7 \\sim F3-F8 \\sim F5-F4 \\sim F5-F6 \\sim F5-F7
\\sim F5-F8
 with sigma of 0.04
 F3-F5 \\sim F4-F6 \\sim F8-F7
 with sigma of 0.05
 C2A-C5A \\sim C1A-C4A \\sim C6A-C3A
 with sigma of 0.02
3. Restrained planarity
 C6B, C1B, C2B, C4B, C3B, C5B
 with sigma of 0.1
 C1A, C6A, C2A, C4A, C3A, C5A
 with sigma of 0.1
 N2A, C23A, C24A, C25A, C26A, C27A
 with sigma of 0.1
 N1A, C20A, C19A, C18A, C17A, C16A
 with sigma of 0.1
 N3A, C30A, C31A, C32A, C1I, C33A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C5B \\sim C11B \\sim C13B \\sim C14B \\sim C12B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C14A \\sim C11A \\sim C13A \\sim C12A \\sim C5A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C3B \\sim C7B \\sim C8B \\sim C9B \\sim C10B: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N2A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N1A \\sim C20A \\sim C19A \\sim C18A \\sim C17A \\sim C16A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C10A \\sim C7A \\sim C8A \\sim C3A \\sim C9A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N3A \\sim C30A \\sim C31A \\sim C32A \\sim C1I \\sim C33A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
P2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uiso(C13A) = Uiso(C13C) = Uiso(C14A) = Uiso(C14C) = Uiso(C12A) = Uiso(C12C)
Uiso(P1B) = Uiso(P2)
Uiso(F1B) = Uiso(F2B) = Uiso(F6B) = Uiso(F6) = Uiso(F7) = Uiso(F5) = Uiso(F5B)
= Uiso(F4) = Uiso(F4B) = Uiso(F8) = Uiso(F3B) = Uiso(F3)
Uiso(C28A) = Uiso(C21A) = Uiso(C34A)
Uiso(C28B) = Uiso(C21B) = Uiso(C35B)
5. Rigid body (RIGU) restrains
 C5B, C11B, C13B, C14B, C12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14A, C11A, C13A, C12A, C5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3B, C7B, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C23A, C24A, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1A, C20A, C19A, C18A, C17A, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10A, C7A, C8A, C3A, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3A, C30A, C31A, C32A, C1I, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1C, P1C, F5C, F3C, F6C, F2C, F4C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F3, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C28B)=Sof(H28d)=Sof(H28e)=Sof(H28f)=Sof(H34d)=1-FVAR(1)
 Sof(C35B)=Sof(H35a)=Sof(H35b)=Sof(H35c)=Sof(H27B)=FVAR(1)
 Sof(C34A)=Sof(H34a)=Sof(H34b)=Sof(H34c)=Sof(H27A)=1-FVAR(2)
 Sof(C28A)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(H33A)=FVAR(2)
 Sof(C13C)=Sof(H13d)=Sof(H13e)=Sof(H13f)=Sof(C14C)=Sof(H14d)=Sof(H14e)=
 Sof(H14f)=Sof(C12C)=Sof(H12d)=Sof(H12e)=Sof(H12f)=1-FVAR(3)
 Sof(C14A)=Sof(H14a)=Sof(H14b)=Sof(H14c)=Sof(C13A)=Sof(H13a)=Sof(H13b)=
 Sof(H13c)=Sof(C12A)=Sof(H12a)=Sof(H12b)=Sof(H12c)=FVAR(3)
 Sof(P1B)=Sof(F4B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F5B)=Sof(F6B)=1-FVAR(4)
 Sof(P2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(4)
7.a Free rotating group:
 P1B(F4B,F1B,F2B,F3B,F5B,F6B), P1C(F5C,F1C,F4C,F6C,F3C,F2C), N1B(C16B,C17B,
 C18B,C19B,C20B), N3B(C30B,C31B,C32B,C33B,C34B), N2B(C23B,C24B,C25B,C26B,C27B),
 N2A(C23A,C24A,C25A,C26A,C27A), N1A(C20A,C19A,C18A,C17A,C16A), N3A(C30A,C31A,
 C32A,C1I,C33A), C3B(C7B,C8B,C9B,C10B), C5B(C11B,C13B,C14B,C12B), C10A(C7A,C8A,
 C3A,C9A), C14A(C11A,C13A,C12A,C5A), P2(F3,F4,F5,F6,F7,F8)
7.b Secondary CH2 refined with riding coordinates:
 C15A(H15a,H15b), C22A(H22a,H22b), C15B(H15c,H15d), C29B(H29c,H29d), C22B(H22c,
 H22d), C29A(H29a,H29b)
7.c Me refined with riding coordinates:
 C13B(H13g,H13h,H13i), C14B(H14g,H14h,H14i), C12B(H12g,H12h,H12i), C14A(H14a,
 H14b,H14c), C13A(H13a,H13b,H13c), C12A(H12a,H12b,H12c), C13C(H13d,H13e,H13f)
7.d Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6A(H6A), C4B(H4B), C4A(H4A), C17B(H17B), C18B(H18B), C19B(H19B),
 C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34d), C24B(H24B), C25B(H25B),
 C26B(H26B), C27B(H27B), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A),
 C19A(H19A), C18A(H18A), C17A(H17A), C31A(H31A), C32A(H32A), C1I(H1I),
 C33A(H33A)
7.e Idealised Me refined as rotating group:
 C28A(H28a,H28b,H28c), C28B(H28d,H28e,H28f), C21A(H21a,H21b,H21c), C21B(H21d,
 H21e,H21f), C34A(H34a,H34b,H34c), C35B(H35a,H35b,H35c), C8B(H8Ba,H8Bb,H8Bc),
 C9B(H9Ba,H9Bb,H9Bc), C10B(H10d,H10e,H10f), C10A(H10a,H10b,H10c), C8A(H8Aa,H8Ab,
 H8Ac), C9A(H9Aa,H9Ab,H9Ac), C14C(H14d,H14e,H14f), C12C(H12d,H12e,H12f)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Co1A Co 0.0621(2) 0.63840(8) 0.5468(3) 0.0425(14) Uiso 1 1 d . . . . .
 Co1B Co 0.4807(2) 0.62658(8) 0.0452(3) 0.0446(14) Uiso 1 1 d . . . . .
 O2B O 0.3176(11) 0.6053(4) 0.0670(14) 0.060(5) Uiso 1 1 d . . . . .
 O2A O 0.2257(11) 0.6164(4) 0.5237(13) 0.048(4) Uiso 1 1 d . . . . .
 O1B O 0.4098(12) 0.6267(4) -0.0502(15) 0.061(5) Uiso 1 1 d . . . . .
 O1A O 0.1420(11) 0.6368(4) 0.6294(14) 0.057(5) Uiso 1 1 d . . . . .
 N4A N 0.0111(12) 0.6432(5) 0.4479(15) 0.057(6) Uiso 1 1 d D . . . .
 C1A C 0.2546(12) 0.6251(4) 0.6294(11) 0.049(7) Uiso 1 1 d D . . . .
 N4B N 0.5213(11) 0.6285(4) 0.1433(15) 0.045(5) Uiso 1 1 d D . . . .
 C6B C 0.2290(14) 0.6145(5) -0.0973(10) 0.057(7) Uiso 1 1 d D . . . .
 H6B H 0.261456 0.621465 -0.134071 0.068 Uiso 1 1 calc R U . . .
 C6A C 0.3272(15) 0.6245(5) 0.6831(10) 0.051(7) Uiso 1 1 d D . . . .
 H6A H 0.298146 0.632513 0.720320 0.061 Uiso 1 1 calc R U . . .
 C1B C 0.2984(12) 0.6152(5) -0.0421(11) 0.061(8) Uiso 1 1 d D . . . .
 C2B C 0.2480(14) 0.6047(5) 0.0131(10) 0.043(7) Uiso 1 1 d D . . . .
 C2A C 0.2994(13) 0.6149(5) 0.5729(10) 0.039(6) Uiso 1 1 d D . . . .
 C4B C 0.0629(12) 0.5935(6) -0.0423(10) 0.046(7) Uiso 1 1 d D . . . .
 H4B H -0.016847 0.587872 -0.042374 0.055 Uiso 1 1 calc R U . . .
 C4A C 0.4889(12) 0.6038(6) 0.6250(10) 0.044(7) Uiso 1 1 d D . . . .
 H4A H 0.567802 0.596977 0.623881 0.053 Uiso 1 1 calc R U . . .
 C15A C 0.0214(17) 0.5993(5) 0.4273(15) 0.075(8) Uiso 1 1 d D . . . .
 H15A H 0.103476 0.591991 0.425600 0.089 Uiso 1 1 calc R U . . .
 H15B H -0.015971 0.596287 0.386181 0.089 Uiso 1 1 calc R U . . .
 C22A C -0.1153(13) 0.6583(6) 0.4474(14) 0.069(8) Uiso 1 1 d D . . . .
 H22A H -0.125418 0.680673 0.416763 0.083 Uiso 1 1 calc R U . . .
 H22B H -0.165083 0.634896 0.433257 0.083 Uiso 1 1 calc R U . . .
 C15B C 0.5071(16) 0.5842(5) 0.1635(14) 0.071(8) Uiso 1 1 d D . . . .
 H15C H 0.424578 0.577677 0.165008 0.085 Uiso 1 1 calc R U . . .
 H15D H 0.544334 0.580493 0.204562 0.085 Uiso 1 1 calc R U . . .
 C29B C 0.4472(15) 0.6601(5) 0.1675(15) 0.065(8) Uiso 1 1 d D . . . .
 H29C H 0.476365 0.667114 0.209155 0.078 Uiso 1 1 calc R U . . .
 H29D H 0.369079 0.648468 0.169439 0.078 Uiso 1 1 calc R U . . .
 C28A C -0.090(4) 0.6691(14) 0.6666(18) 0.071(7) Uiso 0.48(3) 1 d D . P A 1
 H28A H -0.109788 0.640368 0.676409 0.106 Uiso 0.48(3) 1 calc R U P A 1
 H28B H -0.115065 0.687847 0.697813 0.106 Uiso 0.48(3) 1 calc R U P A 1
 H28C H -0.006229 0.671305 0.664827 0.106 Uiso 0.48(3) 1 calc R U P A 1
 C22B C 0.6524(13) 0.6408(6) 0.1508(14) 0.063(8) Uiso 1 1 d D . . . .
 H22C H 0.663589 0.661352 0.183924 0.075 Uiso 1 1 calc R U . . .
 H22D H 0.697806 0.615738 0.162576 0.075 Uiso 1 1 calc R U . . .
 C29A C 0.0900(16) 0.6739(5) 0.4226(14) 0.070(8) Uiso 1 1 d D . . . .
 H29A H 0.059564 0.682918 0.381951 0.084 Uiso 1 1 calc R U . . .
 H29B H 0.166444 0.661227 0.418901 0.084 Uiso 1 1 calc R U . . .
 C28B C 0.646(5) 0.6642(15) -0.0698(17) 0.068(7) Uiso 0.44(3) 1 d D . P B 1
 H28D H 0.590345 0.641292 -0.071776 0.102 Uiso 0.44(3) 1 calc R U P B 1
 H28E H 0.708188 0.657862 -0.095729 0.102 Uiso 0.44(3) 1 calc R U P B 1
 H28F H 0.607553 0.689947 -0.083617 0.102 Uiso 0.44(3) 1 calc R U P B 1
 C21A C -0.0641(19) 0.5623(7) 0.6274(14) 0.071(7) Uiso 1 1 d D . . . .
 H21A H -0.138505 0.571585 0.640334 0.106 Uiso 1 1 calc R U . . .
 H21B H -0.008065 0.584897 0.633524 0.106 Uiso 1 1 calc R U . . .
 H21C H -0.038008 0.538055 0.651234 0.106 Uiso 1 1 calc R U . . .
 C21B C 0.6059(18) 0.5498(7) -0.0400(14) 0.068(7) Uiso 1 1 d D . . . .
 H21D H 0.526883 0.556612 -0.054126 0.102 Uiso 1 1 calc R U . . .
 H21E H 0.632226 0.525831 -0.062626 0.102 Uiso 1 1 calc R U . . .
 H21F H 0.655602 0.573733 -0.046367 0.102 Uiso 1 1 calc R U . . .
 P1B P -0.2086(13) 0.7375(4) 0.2816(14) 0.058(4) Uiso 0.470(12) 1 d G . P C 1
 F4B F -0.296(2) 0.7200(10) 0.3305(19) 0.180(7) Uiso 0.470(12) 1 d G . P C 1
 F1B F -0.154(2) 0.6912(5) 0.276(2) 0.180(7) Uiso 0.470(12) 1 d G . P C 1
 F2B F -0.122(3) 0.7551(10) 0.2330(18) 0.180(7) Uiso 0.470(12) 1 d G . P C 1
 F3B F -0.263(2) 0.7839(5) 0.287(2) 0.180(7) Uiso 0.470(12) 1 d G . P C 1
 F5B F -0.305(2) 0.7273(10) 0.2257(18) 0.180(7) Uiso 0.470(12) 1 d G . P C 1
 F6B F -0.112(2) 0.7478(10) 0.3374(17) 0.180(7) Uiso 0.470(12) 1 d G . P C 1
 P1C P 0.7226(6) 0.4584(2) 0.7133(7) 0.100(3) Uiso 1 1 d G . . . .
 F5C F 0.6188(9) 0.4293(3) 0.6940(9) 0.157(8) Uiso 1 1 d G . . . .
 F1C F 0.7932(11) 0.4384(5) 0.6646(8) 0.214(11) Uiso 1 1 d G . . . .
 F4C F 0.7621(11) 0.4256(4) 0.7645(8) 0.160(8) Uiso 1 1 d G . . . .
 F6C F 0.8215(9) 0.4901(3) 0.7336(9) 0.163(8) Uiso 1 1 d G . . . .
 F3C F 0.6493(11) 0.4785(5) 0.7624(9) 0.181(9) Uiso 1 1 d G . . . .
 F2C F 0.6791(12) 0.4925(4) 0.6654(9) 0.167(8) Uiso 1 1 d G . . . .
 C34A C 0.137(4) 0.7318(15) 0.6280(15) 0.071(7) Uiso 0.52(3) 1 d D . P A 2
 H34A H 0.093300 0.707376 0.639738 0.106 Uiso 0.52(3) 1 calc R U P A 2
 H34B H 0.106799 0.756724 0.646848 0.106 Uiso 0.52(3) 1 calc R U P A 2
 H34C H 0.217885 0.728182 0.641572 0.106 Uiso 0.52(3) 1 calc R U P A 2
 C35B C 0.420(3) 0.7210(13) -0.0338(15) 0.068(7) Uiso 0.56(3) 1 d D . P B 2
 H35A H 0.499462 0.718863 -0.044443 0.102 Uiso 0.56(3) 1 calc R U P B 2
 H35B H 0.385416 0.746489 -0.051360 0.102 Uiso 0.56(3) 1 calc R U P B 2
 H35C H 0.376429 0.696813 -0.049702 0.102 Uiso 0.56(3) 1 calc R U P B 2
 N1B N 0.5588(9) 0.5655(4) 0.0606(12) 0.042(6) Uiso 1 1 d G . . . .
 C16B C 0.5624(10) 0.5540(5) 0.1187(12) 0.049(7) Uiso 1 1 d DG . . . .
 C17B C 0.6153(14) 0.5182(6) 0.1416(11) 0.082(9) Uiso 1 1 d G . . . .
 H17B H 0.614472 0.511461 0.183221 0.098 Uiso 1 1 calc R U . . .
 C18B C 0.6692(11) 0.4927(4) 0.1024(14) 0.086(10) Uiso 1 1 d G . . . .
 H18B H 0.707458 0.468210 0.116574 0.103 Uiso 1 1 calc R U . . .
 C19B C 0.6663(11) 0.5035(5) 0.0423(13) 0.069(9) Uiso 1 1 d G . . . .
 H19B H 0.702172 0.486428 0.014205 0.083 Uiso 1 1 calc R U . . .
 C20B C 0.6103(12) 0.5398(5) 0.0232(11) 0.046(7) Uiso 1 1 d DG . . . .
 N3B N 0.4328(8) 0.6904(3) 0.0705(13) 0.039(6) Uiso 1 1 d G . . . .
 C30B C 0.4403(9) 0.7001(4) 0.1294(12) 0.055(8) Uiso 1 1 d DG . . . .
 C31B C 0.4315(11) 0.7401(5) 0.1518(12) 0.054(7) Uiso 1 1 d G . . . .
 H31B H 0.438561 0.745160 0.194068 0.065 Uiso 1 1 calc R U . . .
 C32B C 0.4124(10) 0.7722(3) 0.1114(13) 0.052(8) Uiso 1 1 d G . . . .
 H32B H 0.404470 0.799947 0.125261 0.062 Uiso 1 1 calc R U . . .
 C33B C 0.4050(10) 0.7633(4) 0.0506(12) 0.055(8) Uiso 1 1 d G . . . .
 H33B H 0.392521 0.784946 0.021739 0.066 Uiso 1 1 calc R U . . .
 C34B C 0.4160(10) 0.7224(5) 0.0320(11) 0.040(6) Uiso 1 1 d DG . . . .
 H34D H 0.411476 0.716662 -0.010130 0.047 Uiso 0.44(3) 1 calc R U P B 1
 N2B N 0.6429(10) 0.6527(4) 0.0394(13) 0.048(6) Uiso 1 1 d G . . . .
 C23B C 0.6976(15) 0.6591(4) 0.0936(12) 0.046(7) Uiso 1 1 d DG . . . .
 C24B C 0.7989(15) 0.6813(5) 0.1033(12) 0.090(10) Uiso 1 1 d G . . . .
 H24B H 0.834356 0.684475 0.142841 0.108 Uiso 1 1 calc R U . . .
 C25B C 0.8468(11) 0.6987(4) 0.0541(14) 0.083(9) Uiso 1 1 d G . . . .
 H25B H 0.915184 0.714605 0.059078 0.100 Uiso 1 1 calc R U . . .
 C26B C 0.7932(16) 0.6925(5) -0.0024(13) 0.108(12) Uiso 1 1 d G . . . .
 H26B H 0.824642 0.703822 -0.037198 0.130 Uiso 1 1 calc R U . . .
 C27B C 0.6923(15) 0.6694(5) -0.0079(11) 0.044(7) Uiso 1 1 d DG . . . .
 H27B H 0.656568 0.665203 -0.047073 0.053 Uiso 0.56(3) 1 calc R U P B 2
 N2A N -0.1009(10) 0.6660(3) 0.5581(12) 0.050(6) Uiso 1 1 d DG U . . .
 C23A C -0.1603(14) 0.6747(4) 0.5058(11) 0.043(6) Uiso 1 1 d DG U . . .
 C24A C -0.2618(14) 0.6972(5) 0.5008(12) 0.084(9) Uiso 1 1 d DG U . . .
 H24A H -0.300642 0.702137 0.462539 0.101 Uiso 1 1 calc R U . . .
 C25A C -0.3045(10) 0.7123(4) 0.5529(14) 0.082(9) Uiso 1 1 d DG U . . .
 H25A H -0.372935 0.728361 0.551168 0.098 Uiso 1 1 calc R U . . .
 C26A C -0.2461(15) 0.7037(5) 0.6074(12) 0.106(11) Uiso 1 1 d DG U . . .
 H26A H -0.274046 0.713529 0.644034 0.127 Uiso 1 1 calc R U . . .
 C27A C -0.1455(14) 0.6805(5) 0.6082(11) 0.043(6) Uiso 1 1 d DG U . . .
 H27A H -0.106392 0.674544 0.646149 0.051 Uiso 0.52(3) 1 calc R U P A 2
 N1A N -0.0204(9) 0.5773(3) 0.5294(12) 0.044(6) Uiso 1 1 d DG U . . .
 C20A C -0.0754(12) 0.5513(5) 0.5644(11) 0.049(7) Uiso 1 1 d DG U . . .
 C19A C -0.1428(11) 0.5183(4) 0.5430(13) 0.055(8) Uiso 1 1 d DG U . . .
 H19A H -0.180784 0.501027 0.570022 0.066 Uiso 1 1 calc R U . . .
 C18A C -0.1534(10) 0.5111(4) 0.4815(14) 0.065(8) Uiso 1 1 d DG U . . .
 H18A H -0.197738 0.488480 0.465401 0.077 Uiso 1 1 calc R U . . .
 C17A C -0.0986(13) 0.5375(5) 0.4441(11) 0.073(8) Uiso 1 1 d DG U . . .
 H17A H -0.104899 0.533455 0.401645 0.087 Uiso 1 1 calc R U . . .
 C16A C -0.0336(10) 0.5701(4) 0.4696(12) 0.044(7) Uiso 1 1 d DG U . . .
 N3A N 0.1096(9) 0.7035(3) 0.5253(13) 0.048(6) Uiso 1 1 d DG U . . .
 C30A C 0.0999(10) 0.7117(5) 0.4660(13) 0.046(7) Uiso 1 1 d DG U . . .
 C31A C 0.1062(11) 0.7512(6) 0.4414(12) 0.072(8) Uiso 1 1 d DG U . . .
 H31A H 0.097697 0.755263 0.398928 0.087 Uiso 1 1 calc R U . . .
 C32A C 0.1252(11) 0.7843(4) 0.4800(14) 0.056(8) Uiso 1 1 d DG U . . .
 H32A H 0.131517 0.811758 0.464657 0.067 Uiso 1 1 calc R U . . .
 C1I C 0.1348(11) 0.7770(4) 0.5413(13) 0.061(8) Uiso 1 1 d DG U . . .
 H1I H 0.147160 0.799308 0.568965 0.074 Uiso 1 1 calc R U . . .
 C33A C 0.1262(10) 0.7364(5) 0.5621(12) 0.037(6) Uiso 1 1 d DG U . . .
 H33A H 0.132461 0.731676 0.604402 0.044 Uiso 0.48(3) 1 calc R U P A 1
 C3B C 0.1315(14) 0.5918(5) 0.0126(9) 0.049(7) Uiso 1 1 d DG U . . .
 C7B C 0.0765(8) 0.5774(3) 0.0708(9) 0.042(6) Uiso 1 1 d DG U . . .
 C8B C 0.0810(16) 0.6115(5) 0.1204(10) 0.079(9) Uiso 1 1 d DG U . . .
 H8BA H 0.152221 0.627432 0.118824 0.119 Uiso 1 1 calc R U . . .
 H8BB H 0.078542 0.598343 0.160135 0.119 Uiso 1 1 calc R U . . .
 H8BC H 0.015201 0.630163 0.113510 0.119 Uiso 1 1 calc R U . . .
 C9B C 0.1418(14) 0.5386(4) 0.0973(11) 0.072(8) Uiso 1 1 d DG U . . .
 H9BA H 0.124286 0.514494 0.071264 0.109 Uiso 1 1 calc R U . . .
 H9BB H 0.117662 0.532933 0.137947 0.109 Uiso 1 1 calc R U . . .
 H9BC H 0.224473 0.544002 0.099360 0.109 Uiso 1 1 calc R U . . .
 C10B C -0.0517(9) 0.5660(6) 0.0551(12) 0.099(10) Uiso 1 1 d DG U . . .
 H10D H -0.093971 0.567633 0.091704 0.148 Uiso 1 1 calc R U . . .
 H10E H -0.056658 0.537654 0.038863 0.148 Uiso 1 1 calc R U . . .
 H10F H -0.084938 0.585556 0.024891 0.148 Uiso 1 1 calc R U . . .
 C5B C 0.1120(13) 0.6036(6) -0.0974(9) 0.055(7) Uiso 1 1 d DG U . . .
 C11B C 0.0245(12) 0.6053(4) -0.1533(10) 0.080(9) Uiso 1 1 d DG U . . .
 C13B C -0.0655(17) 0.6403(6) -0.1483(15) 0.172(17) Uiso 1 1 d DG U . . .
 H13G H -0.026407 0.667200 -0.144272 0.257 Uiso 1 1 calc R U . . .
 H13H H -0.117741 0.640388 -0.184780 0.257 Uiso 1 1 calc R U . . .
 H13I H -0.109263 0.635358 -0.112855 0.257 Uiso 1 1 calc R U . . .
 C14B C -0.0408(18) 0.5632(5) -0.1596(15) 0.128(13) Uiso 1 1 d DG U . . .
 H14G H 0.014338 0.540477 -0.162836 0.192 Uiso 1 1 calc R U . . .
 H14H H -0.084756 0.558795 -0.124071 0.192 Uiso 1 1 calc R U . . .
 H14I H -0.093234 0.563825 -0.195996 0.192 Uiso 1 1 calc R U . . .
 C12B C 0.089(2) 0.6132(9) -0.2112(10) 0.171(17) Uiso 1 1 d DG U . . .
 H12G H 0.146927 0.591305 -0.215207 0.256 Uiso 1 1 calc R U . . .
 H12H H 0.034749 0.612799 -0.246680 0.256 Uiso 1 1 calc R U . . .
 H12I H 0.127490 0.640319 -0.208224 0.256 Uiso 1 1 calc R U . . .
 C10A C 0.5998(9) 0.5810(6) 0.5234(12) 0.082(9) Uiso 1 1 d DG U . . .
 H10A H 0.641420 0.586193 0.487198 0.124 Uiso 1 1 calc R U . . .
 H10B H 0.606788 0.551553 0.534498 0.124 Uiso 1 1 calc R U . . .
 H10C H 0.632333 0.598219 0.556713 0.124 Uiso 1 1 calc R U . . .
 C7A C 0.4713(8) 0.5921(3) 0.5102(9) 0.051(7) Uiso 1 1 d DG U . . .
 C8A C 0.4534(14) 0.6282(5) 0.4641(10) 0.057(7) Uiso 1 1 d DG U . . .
 H8AA H 0.518528 0.647402 0.468676 0.086 Uiso 1 1 calc R U . . .
 H8AB H 0.382578 0.643092 0.471469 0.086 Uiso 1 1 calc R U . . .
 H8AC H 0.447900 0.616830 0.423007 0.086 Uiso 1 1 calc R U . . .
 C3A C 0.4195(14) 0.6055(5) 0.5700(9) 0.044(7) Uiso 1 1 d DG U . . .
 C9A C 0.4053(14) 0.5535(4) 0.4836(12) 0.082(9) Uiso 1 1 d DG U . . .
 H9AA H 0.429853 0.547628 0.443100 0.123 Uiso 1 1 calc R U . . .
 H9AB H 0.322740 0.559207 0.481176 0.123 Uiso 1 1 calc R U . . .
 H9AC H 0.421744 0.529408 0.509811 0.123 Uiso 1 1 calc R U . . .
 C14A C 0.598(4) 0.5699(10) 0.740(2) 0.115(11) Uiso 0.43(2) 1 d DG U P D 1
 H14A H 0.543670 0.546733 0.742391 0.172 Uiso 0.43(2) 1 calc R U P D 1
 H14B H 0.639080 0.567049 0.703070 0.172 Uiso 0.43(2) 1 calc R U P D 1
 H14C H 0.652361 0.569605 0.775238 0.172 Uiso 0.43(2) 1 calc R U P D 1
 C11A C 0.5308(17) 0.6115(6) 0.7377(11) 0.077(9) Uiso 1 1 d DG U . . .
 C13A C 0.611(3) 0.6496(12) 0.734(2) 0.115(11) Uiso 0.43(2) 1 d DG U P D 1
 H13A H 0.565366 0.675184 0.732439 0.172 Uiso 0.43(2) 1 calc R U P D 1
 H13B H 0.665986 0.650136 0.768999 0.172 Uiso 0.43(2) 1 calc R U P D 1
 H13C H 0.652706 0.647580 0.696831 0.172 Uiso 0.43(2) 1 calc R U P D 1
 C12A C 0.465(3) 0.6160(19) 0.7962(10) 0.115(11) Uiso 0.43(2) 1 d DG U P D 1
 H12A H 0.422863 0.642383 0.794917 0.172 Uiso 0.43(2) 1 calc R U P D 1
 H12B H 0.411311 0.592847 0.798802 0.172 Uiso 0.43(2) 1 calc R U P D 1
 H12C H 0.520075 0.615734 0.831548 0.172 Uiso 0.43(2) 1 calc R U P D 1
 C5A C 0.4433(14) 0.6120(6) 0.6814(10) 0.060(8) Uiso 1 1 d DG U . . .
 C13C C 0.655(3) 0.6059(15) 0.719(3) 0.115(11) Uiso 0.57(2) 1 d D . P D 2
 H13D H 0.672480 0.627735 0.690113 0.172 Uiso 0.57(2) 1 calc R U P D 2
 H13E H 0.708513 0.607692 0.754643 0.172 Uiso 0.57(2) 1 calc R U P D 2
 H13F H 0.662276 0.578558 0.699797 0.172 Uiso 0.57(2) 1 calc R U P D 2
 C14C C 0.503(4) 0.5770(14) 0.783(2) 0.115(11) Uiso 0.57(2) 1 d D . P D 2
 H14D H 0.547458 0.552053 0.775341 0.172 Uiso 0.57(2) 1 calc R U P D 2
 H14E H 0.420731 0.570454 0.778318 0.172 Uiso 0.57(2) 1 calc R U P D 2
 H14F H 0.522080 0.586789 0.824384 0.172 Uiso 0.57(2) 1 calc R U P D 2
 C12C C 0.521(5) 0.6543(11) 0.769(3) 0.115(11) Uiso 0.57(2) 1 d D . P D 2
 H12D H 0.583424 0.657251 0.800570 0.172 Uiso 0.57(2) 1 calc R U P D 2
 H12E H 0.447216 0.656266 0.787097 0.172 Uiso 0.57(2) 1 calc R U P D 2
 H12F H 0.526947 0.676511 0.739048 0.172 Uiso 0.57(2) 1 calc R U P D 2
 P2 P -0.2562(11) 0.7362(3) 0.3101(13) 0.058(4) Uiso 0.530(12) 1 d DG U P C 2
 F3 F -0.212(2) 0.7830(5) 0.2918(19) 0.180(7) Uiso 0.530(12) 1 d DG U P C 2
 F4 F -0.166(2) 0.7151(8) 0.2643(16) 0.180(7) Uiso 0.530(12) 1 d DG U P C 2
 F5 F -0.301(2) 0.6893(5) 0.3285(17) 0.180(7) Uiso 0.530(12) 1 d DG U P C 2
 F6 F -0.346(2) 0.7573(8) 0.3559(16) 0.180(7) Uiso 0.530(12) 1 d DG U P C 2
 F7 F -0.155(2) 0.7343(9) 0.3666(15) 0.180(7) Uiso 0.530(12) 1 d DG U P C 2
 F8 F -0.3570(19) 0.7381(9) 0.2537(15) 0.180(7) Uiso 0.530(12) 1 d DG U P C 2

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Co1A O2A 2.090(15) . ?
 Co1A O1A 1.96(3) . ?
 Co1A N4A 2.19(3) . ?
 Co1A N2A 2.088(12) . ?
 Co1A N1A 2.164(12) . ?
 Co1A N3A 2.178(13) . ?
 Co1B O2B 2.068(16) . ?
 Co1B O1B 2.18(3) . ?
 Co1B N4B 2.15(3) . ?
 Co1B N1B 2.137(13) . ?
 Co1B N3B 2.163(13) . ?
 Co1B N2B 2.042(13) . ?
 O2B C2B 1.37(3) . ?
 O2A C2A 1.32(3) . ?
 O1B C1B 1.35(2) . ?
 O1A C1A 1.341(18) . ?
 N4A C15A 1.460(17) . ?
 N4A C22A 1.523(16) . ?
 N4A C29A 1.456(17) . ?
 C1A C6A 1.387(12) . ?
 C1A C2A 1.400(11) . ?
 N4B C15B 1.475(17) . ?
 N4B C29B 1.429(17) . ?
 N4B C22B 1.548(16) . ?
 C6B H6B 0.9300 . ?
 C6B C1B 1.394(13) . ?
 C6B C5B 1.383(10) . ?
 C6A H6A 0.9300 . ?
 C6A C5A 1.390(10) . ?
 C1B C2B 1.404(12) . ?
 C2B C3B 1.394(10) . ?
 C2A C3A 1.411(10) . ?
 C4B H4B 0.9300 . ?
 C4B C3B 1.385(10) . ?
 C4B C5B 1.393(10) . ?
 C4A H4A 0.9300 . ?
 C4A C3A 1.391(10) . ?
 C4A C5A 1.389(10) . ?
 C15A H15A 0.9700 . ?
 C15A H15B 0.9700 . ?
 C15A C16A 1.470(18) . ?
 C22A H22A 0.9700 . ?
 C22A H22B 0.9700 . ?
 C22A C23A 1.493(19) . ?
 C15B H15C 0.9700 . ?
 C15B H15D 0.9700 . ?
 C15B C16B 1.527(18) . ?
 C29B H29C 0.9700 . ?
 C29B H29D 0.9700 . ?
 C29B C30B 1.507(17) . ?
 C28A H28A 0.9600 . ?
 C28A H28B 0.9600 . ?
 C28A H28C 0.9600 . ?
 C28A C27A 1.43(2) . ?
 C22B H22C 0.9700 . ?
 C22B H22D 0.9700 . ?
 C22B C23B 1.493(19) . ?
 C29A H29A 0.9700 . ?
 C29A H29B 0.9700 . ?
 C29A C30A 1.517(18) . ?
 C28B H28D 0.9600 . ?
 C28B H28E 0.9600 . ?
 C28B H28F 0.9600 . ?
 C28B C27B 1.42(2) . ?
 C21A H21A 0.9600 . ?
 C21A H21B 0.9600 . ?
 C21A H21C 0.9600 . ?
 C21A C20A 1.41(2) . ?
 C21B H21D 0.9600 . ?
 C21B H21E 0.9600 . ?
 C21B H21F 0.9600 . ?
 C21B C20B 1.41(2) . ?
 P1B F4B 1.6020 . ?
 P1B F1B 1.5952 . ?
 P1B F2B 1.5974 . ?
 P1B F3B 1.5975 . ?
 P1B F5B 1.6197 . ?
 P1B F6B 1.6201 . ?
 P1C F5C 1.5364 . ?
 P1C F1C 1.5130 . ?
 P1C F4C 1.5613 . ?
 P1C F6C 1.5510 . ?
 P1C F3C 1.5381 . ?
 P1C F2C 1.5547 . ?
 C34A H34A 0.9600 . ?
 C34A H34B 0.9600 . ?
 C34A H34C 0.9600 . ?
 C34A C33A 1.44(2) . ?
 C35B H35A 0.9600 . ?
 C35B H35B 0.9600 . ?
 C35B H35C 0.9600 . ?
 C35B C34B 1.43(2) . ?
 N1B C16B 1.3103 . ?
 N1B C20B 1.3138 . ?
 C16B C17B 1.3585 . ?
 C17B H17B 0.9300 . ?
 C17B C18B 1.3487 . ?
 C18B H18B 0.9300 . ?
 C18B C19B 1.3487 . ?
 C19B H19B 0.9300 . ?
 C19B C20B 1.3608 . ?
 N3B C30B 1.3122 . ?
 N3B C34B 1.3153 . ?
 C30B C31B 1.3550 . ?
 C31B H31B 0.9300 . ?
 C31B C32B 1.3478 . ?
 C32B H32B 0.9300 . ?
 C32B C33B 1.3489 . ?
 C33B H33B 0.9300 . ?
 C33B C34B 1.3602 . ?
 C34B H34D 0.9300 . ?
 N2B C23B 1.3120 . ?
 N2B C27B 1.3159 . ?
 C23B C24B 1.3592 . ?
 C24B H24B 0.9300 . ?
 C24B C25B 1.3491 . ?
 C25B H25B 0.9300 . ?
 C25B C26B 1.3511 . ?
 C26B H26B 0.9300 . ?
 C26B C27B 1.3626 . ?
 C27B H27B 0.9300 . ?
 N2A C23A 1.3129 . ?
 N2A C27A 1.3146 . ?
 C23A C24A 1.3603 . ?
 C24A H24A 0.9300 . ?
 C24A C25A 1.3484 . ?
 C25A H25A 0.9300 . ?
 C25A C26A 1.3498 . ?
 C26A H26A 0.9300 . ?
 C26A C27A 1.3640 . ?
 C27A H27A 0.9300 . ?
 N1A C20A 1.3075 . ?
 N1A C16A 1.3183 . ?
 C20A C19A 1.3581 . ?
 C19A H19A 0.9300 . ?
 C19A C18A 1.3532 . ?
 C18A H18A 0.9300 . ?
 C18A C17A 1.3443 . ?
 C17A H17A 0.9300 . ?
 C17A C16A 1.3635 . ?
 N3A C30A 1.3120 . ?
 N3A C33A 1.3147 . ?
 C30A C31A 1.3570 . ?
 C31A H31A 0.9300 . ?
 C31A C32A 1.3471 . ?
 C32A H32A 0.9300 . ?
 C32A C1I 1.3502 . ?
 C1I H1I 0.9300 . ?
 C1I C33A 1.3607 . ?
 C33A H33A 0.9300 . ?
 C3B C7B 1.5183 . ?
 C7B C8B 1.5187 . ?
 C7B C9B 1.5244 . ?
 C7B C10B 1.5269 . ?
 C8B H8BA 0.9600 . ?
 C8B H8BB 0.9600 . ?
 C8B H8BC 0.9600 . ?
 C9B H9BA 0.9600 . ?
 C9B H9BB 0.9600 . ?
 C9B H9BC 0.9600 . ?
 C10B H10D 0.9600 . ?
 C10B H10E 0.9600 . ?
 C10B H10F 0.9600 . ?
 C5B C11B 1.5233 . ?
 C11B C13B 1.5169 . ?
 C11B C14B 1.5223 . ?
 C11B C12B 1.5251 . ?
 C13B H13G 0.9600 . ?
 C13B H13H 0.9600 . ?
 C13B H13I 0.9600 . ?
 C14B H14G 0.9600 . ?
 C14B H14H 0.9600 . ?
 C14B H14I 0.9600 . ?
 C12B H12G 0.9600 . ?
 C12B H12H 0.9600 . ?
 C12B H12I 0.9600 . ?
 C10A H10A 0.9600 . ?
 C10A H10B 0.9600 . ?
 C10A H10C 0.9600 . ?
 C10A C7A 1.5212 . ?
 C7A C8A 1.5178 . ?
 C7A C3A 1.5241 . ?
 C7A C9A 1.5246 . ?
 C8A H8AA 0.9600 . ?
 C8A H8AB 0.9600 . ?
 C8A H8AC 0.9600 . ?
 C9A H9AA 0.9600 . ?
 C9A H9AB 0.9600 . ?
 C9A H9AC 0.9600 . ?
 C14A H14A 0.9600 . ?
 C14A H14B 0.9600 . ?
 C14A H14C 0.9600 . ?
 C14A C11A 1.5154 . ?
 C11A C13A 1.5167 . ?
 C11A C12A 1.5247 . ?
 C11A C5A 1.5294 . ?
 C11A C13C 1.515(16) . ?
 C11A C14C 1.515(16) . ?
 C11A C12C 1.516(16) . ?
 C13A H13A 0.9600 . ?
 C13A H13B 0.9600 . ?
 C13A H13C 0.9600 . ?
 C12A H12A 0.9600 . ?
 C12A H12B 0.9600 . ?
 C12A H12C 0.9600 . ?
 C13C H13D 0.9600 . ?
 C13C H13E 0.9600 . ?
 C13C H13F 0.9600 . ?
 C14C H14D 0.9600 . ?
 C14C H14E 0.9600 . ?
 C14C H14F 0.9600 . ?
 C12C H12D 0.9600 . ?
 C12C H12E 0.9600 . ?
 C12C H12F 0.9600 . ?
 P2 F3 1.6197 . ?
 P2 F4 1.6210 . ?
 P2 F5 1.6192 . ?
 P2 F6 1.6202 . ?
 P2 F7 1.6295 . ?
 P2 F8 1.6283 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O2A Co1A N4A 88.4(9) . . ?
 O2A Co1A N1A 93.0(5) . . ?
 O2A Co1A N3A 91.1(5) . . ?
 O1A Co1A O2A 80.8(10) . . ?
 O1A Co1A N4A 167.4(7) . . ?
 O1A Co1A N2A 105.6(10) . . ?
 O1A Co1A N1A 108.0(8) . . ?
 O1A Co1A N3A 96.4(8) . . ?
 N2A Co1A O2A 171.5(10) . . ?
 N2A Co1A N4A 84.6(8) . . ?
 N2A Co1A N1A 90.4(4) . . ?
 N2A Co1A N3A 82.7(4) . . ?
 N1A Co1A N4A 78.8(8) . . ?
 N1A Co1A N3A 155.6(10) . . ?
 N3A Co1A N4A 77.3(8) . . ?
 O2B Co1B O1B 86.2(9) . . ?
 O2B Co1B N4B 85.5(9) . . ?
 O2B Co1B N1B 92.7(6) . . ?
 O2B Co1B N3B 89.7(5) . . ?
 N4B Co1B O1B 170.4(7) . . ?
 N4B Co1B N3B 76.3(8) . . ?
 N1B Co1B O1B 106.0(8) . . ?
 N1B Co1B N4B 79.1(8) . . ?
 N1B Co1B N3B 155.0(10) . . ?
 N3B Co1B O1B 99.0(8) . . ?
 N2B Co1B O2B 169.5(11) . . ?
 N2B Co1B O1B 102.9(10) . . ?
 N2B Co1B N4B 85.0(9) . . ?
 N2B Co1B N1B 89.9(5) . . ?
 N2B Co1B N3B 83.6(5) . . ?
 C2B O2B Co1B 106.9(18) . . ?
 C2A O2A Co1A 110.6(18) . . ?
 C1B O1B Co1B 99.8(19) . . ?
 C1A O1A Co1A 113(2) . . ?
 C15A N4A Co1A 102.3(17) . . ?
 C15A N4A C22A 113.0(13) . . ?
 C22A N4A Co1A 102.6(19) . . ?
 C29A N4A Co1A 106.5(15) . . ?
 C29A N4A C15A 116.6(16) . . ?
 C29A N4A C22A 113.7(13) . . ?
 O1A C1A C6A 122(2) . . ?
 O1A C1A C2A 118.1(19) . . ?
 C6A C1A C2A 120.0(9) . . ?
 C15B N4B Co1B 104.3(16) . . ?
 C15B N4B C22B 109.3(13) . . ?
 C29B N4B Co1B 106.8(16) . . ?
 C29B N4B C15B 118.0(16) . . ?
 C29B N4B C22B 112.5(14) . . ?
 C22B N4B Co1B 104.7(18) . . ?
 C1B C6B H6B 120.0 . . ?
 C1B C6B C5B 120.0(10) . . ?
 C5B C6B H6B 120.0 . . ?
 C1A C6A H6A 119.9 . . ?
 C1A C6A C5A 120.2(9) . . ?
 C5A C6A H6A 119.9 . . ?
 O1B C1B C6B 112(2) . . ?
 O1B C1B C2B 128(2) . . ?
 C6B C1B C2B 119.3(9) . . ?
 O2B C2B C1B 118.6(16) . . ?
 O2B C2B C3B 120.7(17) . . ?
 C3B C2B C1B 120.7(10) . . ?
 O2A C2A C1A 116.8(16) . . ?
 O2A C2A C3A 122.9(17) . . ?
 C1A C2A C3A 120.2(9) . . ?
 C3B C4B H4B 119.6 . . ?
 C3B C4B C5B 120.7(9) . . ?
 C5B C4B H4B 119.6 . . ?
 C3A C4A H4A 119.2 . . ?
 C5A C4A H4A 119.2 . . ?
 C5A C4A C3A 121.6(9) . . ?
 N4A C15A H15A 109.5 . . ?
 N4A C15A H15B 109.5 . . ?
 N4A C15A C16A 110.7(18) . . ?
 H15A C15A H15B 108.1 . . ?
 C16A C15A H15A 109.5 . . ?
 C16A C15A H15B 109.5 . . ?
 N4A C22A H22A 107.6 . . ?
 N4A C22A H22B 107.6 . . ?
 H22A C22A H22B 107.0 . . ?
 C23A C22A N4A 119(2) . . ?
 C23A C22A H22A 107.6 . . ?
 C23A C22A H22B 107.6 . . ?
 N4B C15B H15C 109.7 . . ?
 N4B C15B H15D 109.7 . . ?
 N4B C15B C16B 109.9(18) . . ?
 H15C C15B H15D 108.2 . . ?
 C16B C15B H15C 109.7 . . ?
 C16B C15B H15D 109.7 . . ?
 N4B C29B H29C 109.0 . . ?
 N4B C29B H29D 109.0 . . ?
 N4B C29B C30B 113.0(18) . . ?
 H29C C29B H29D 107.8 . . ?
 C30B C29B H29C 109.0 . . ?
 C30B C29B H29D 109.0 . . ?
 H28A C28A H28B 109.5 . . ?
 H28A C28A H28C 109.5 . . ?
 H28B C28A H28C 109.5 . . ?
 C27A C28A H28A 109.5 . . ?
 C27A C28A H28B 109.5 . . ?
 C27A C28A H28C 109.5 . . ?
 N4B C22B H22C 108.9 . . ?
 N4B C22B H22D 108.9 . . ?
 H22C C22B H22D 107.7 . . ?
 C23B C22B N4B 113(2) . . ?
 C23B C22B H22C 108.9 . . ?
 C23B C22B H22D 108.9 . . ?
 N4A C29A H29A 110.1 . . ?
 N4A C29A H29B 110.1 . . ?
 N4A C29A C30A 108.0(17) . . ?
 H29A C29A H29B 108.4 . . ?
 C30A C29A H29A 110.1 . . ?
 C30A C29A H29B 110.1 . . ?
 H28D C28B H28E 109.5 . . ?
 H28D C28B H28F 109.5 . . ?
 H28E C28B H28F 109.5 . . ?
 C27B C28B H28D 109.5 . . ?
 C27B C28B H28E 109.5 . . ?
 C27B C28B H28F 109.5 . . ?
 H21A C21A H21B 109.5 . . ?
 H21A C21A H21C 109.5 . . ?
 H21B C21A H21C 109.5 . . ?
 C20A C21A H21A 109.5 . . ?
 C20A C21A H21B 109.5 . . ?
 C20A C21A H21C 109.5 . . ?
 H21D C21B H21E 109.5 . . ?
 H21D C21B H21F 109.5 . . ?
 H21E C21B H21F 109.5 . . ?
 C20B C21B H21D 109.5 . . ?
 C20B C21B H21E 109.5 . . ?
 C20B C21B H21F 109.5 . . ?
 F4B P1B F5B 90.3 . . ?
 F4B P1B F6B 89.8 . . ?
 F1B P1B F4B 90.1 . . ?
 F1B P1B F2B 90.0 . . ?
 F1B P1B F3B 179.92(9) . . ?
 F1B P1B F5B 90.7 . . ?
 F1B P1B F6B 89.2 . . ?
 F2B P1B F4B 179.76(9) . . ?
 F2B P1B F3B 90.0 . . ?
 F2B P1B F5B 89.9 . . ?
 F2B P1B F6B 90.0 . . ?
 F3B P1B F4B 89.9 . . ?
 F3B P1B F5B 89.3 . . ?
 F3B P1B F6B 90.7 . . ?
 F5B P1B F6B 179.91(9) . . ?
 F5C P1C F4C 89.0 . . ?
 F5C P1C F6C 176.3 . . ?
 F5C P1C F3C 89.3 . . ?
 F5C P1C F2C 91.2 . . ?
 F1C P1C F5C 90.0 . . ?
 F1C P1C F4C 94.6 . . ?
 F1C P1C F6C 93.0 . . ?
 F1C P1C F3C 179.24(7) . . ?
 F1C P1C F2C 88.9 . . ?
 F6C P1C F4C 93.0 . . ?
 F6C P1C F2C 86.6 . . ?
 F3C P1C F4C 85.7 . . ?
 F3C P1C F6C 87.7 . . ?
 F3C P1C F2C 90.8 . . ?
 F2C P1C F4C 176.5 . . ?
 H34A C34A H34B 109.5 . . ?
 H34A C34A H34C 109.5 . . ?
 H34B C34A H34C 109.5 . . ?
 C33A C34A H34A 109.5 . . ?
 C33A C34A H34B 109.5 . . ?
 C33A C34A H34C 109.5 . . ?
 H35A C35B H35B 109.5 . . ?
 H35A C35B H35C 109.5 . . ?
 H35B C35B H35C 109.5 . . ?
 C34B C35B H35A 109.5 . . ?
 C34B C35B H35B 109.5 . . ?
 C34B C35B H35C 109.5 . . ?
 C16B N1B Co1B 112.6(12) . . ?
 C16B N1B C20B 116.0 . . ?
 C20B N1B Co1B 131.1(12) . . ?
 N1B C16B C15B 117.0(17) . . ?
 N1B C16B C17B 124.5 . . ?
 C17B C16B C15B 118.4(17) . . ?
 C16B C17B H17B 120.9 . . ?
 C18B C17B C16B 118.3 . . ?
 C18B C17B H17B 120.9 . . ?
 C17B C18B H18B 120.7 . . ?
 C17B C18B C19B 118.6 . . ?
 C19B C18B H18B 120.7 . . ?
 C18B C19B H19B 120.4 . . ?
 C18B C19B C20B 119.1 . . ?
 C20B C19B H19B 120.4 . . ?
 N1B C20B C21B 118.6(17) . . ?
 N1B C20B C19B 123.4 . . ?
 C19B C20B C21B 118.0(17) . . ?
 C30B N3B Co1B 117.6(11) . . ?
 C30B N3B C34B 116.1 . . ?
 C34B N3B Co1B 125.3(11) . . ?
 N3B C30B C29B 109.8(17) . . ?
 N3B C30B C31B 124.5 . . ?
 C31B C30B C29B 125.4(17) . . ?
 C30B C31B H31B 120.8 . . ?
 C32B C31B C30B 118.3 . . ?
 C32B C31B H31B 120.8 . . ?
 C31B C32B H32B 120.7 . . ?
 C31B C32B C33B 118.7 . . ?
 C33B C32B H32B 120.7 . . ?
 C32B C33B H33B 120.4 . . ?
 C32B C33B C34B 119.2 . . ?
 C34B C33B H33B 120.4 . . ?
 N3B C34B C35B 127(2) . . ?
 N3B C34B C33B 123.2 . . ?
 N3B C34B H34D 118.4 . . ?
 C33B C34B C35B 110(2) . . ?
 C33B C34B H34D 118.4 . . ?
 C23B N2B Co1B 112.8(13) . . ?
 C23B N2B C27B 115.8 . . ?
 C27B N2B Co1B 130.5(13) . . ?
 N2B C23B C22B 121.1(16) . . ?
 N2B C23B C24B 124.7 . . ?
 C24B C23B C22B 114.2(15) . . ?
 C23B C24B H24B 120.9 . . ?
 C25B C24B C23B 118.3 . . ?
 C25B C24B H24B 120.9 . . ?
 C24B C25B H25B 120.7 . . ?
 C24B C25B C26B 118.6 . . ?
 C26B C25B H25B 120.7 . . ?
 C25B C26B H26B 120.4 . . ?
 C25B C26B C27B 119.1 . . ?
 C27B C26B H26B 120.4 . . ?
 N2B C27B C28B 123(3) . . ?
 N2B C27B C26B 123.5 . . ?
 N2B C27B H27B 118.3 . . ?
 C26B C27B C28B 114(3) . . ?
 C26B C27B H27B 118.3 . . ?
 C23A N2A Co1A 113.5(12) . . ?
 C23A N2A C27A 116.0 . . ?
 C27A N2A Co1A 129.9(12) . . ?
 N2A C23A C22A 118.5(15) . . ?
 N2A C23A C24A 124.5 . . ?
 C24A C23A C22A 117.0(15) . . ?
 C23A C24A H24A 120.9 . . ?
 C25A C24A C23A 118.3 . . ?
 C25A C24A H24A 120.9 . . ?
 C24A C25A H25A 120.7 . . ?
 C24A C25A C26A 118.6 . . ?
 C26A C25A H25A 120.7 . . ?
 C25A C26A H26A 120.4 . . ?
 C25A C26A C27A 119.2 . . ?
 C27A C26A H26A 120.4 . . ?
 N2A C27A C28A 118(3) . . ?
 N2A C27A C26A 123.3 . . ?
 N2A C27A H27A 118.3 . . ?
 C26A C27A C28A 118(3) . . ?
 C26A C27A H27A 118.3 . . ?
 C20A N1A Co1A 132.5(12) . . ?
 C20A N1A C16A 116.0 . . ?
 C16A N1A Co1A 110.2(12) . . ?
 N1A C20A C21A 113.3(17) . . ?
 N1A C20A C19A 124.3 . . ?
 C19A C20A C21A 122.3(17) . . ?
 C20A C19A H19A 120.7 . . ?
 C18A C19A C20A 118.5 . . ?
 C18A C19A H19A 120.7 . . ?
 C19A C18A H18A 120.7 . . ?
 C17A C18A C19A 118.6 . . ?
 C17A C18A H18A 120.7 . . ?
 C18A C17A H17A 120.5 . . ?
 C18A C17A C16A 118.9 . . ?
 C16A C17A H17A 120.5 . . ?
 N1A C16A C15A 118.8(17) . . ?
 N1A C16A C17A 123.6 . . ?
 C17A C16A C15A 117.6(17) . . ?
 C30A N3A Co1A 113.0(12) . . ?
 C30A N3A C33A 116.2 . . ?
 C33A N3A Co1A 129.7(12) . . ?
 N3A C30A C29A 117.0(17) . . ?
 N3A C30A C31A 124.4 . . ?
 C31A C30A C29A 118.5(17) . . ?
 C30A C31A H31A 120.8 . . ?
 C32A C31A C30A 118.3 . . ?
 C32A C31A H31A 120.8 . . ?
 C31A C32A H32A 120.6 . . ?
 C31A C32A C1I 118.7 . . ?
 C1I C32A H32A 120.6 . . ?
 C32A C1I H1I 120.5 . . ?
 C32A C1I C33A 119.1 . . ?
 C33A C1I H1I 120.5 . . ?
 N3A C33A C34A 122(2) . . ?
 N3A C33A C1I 123.3 . . ?
 N3A C33A H33A 118.3 . . ?
 C1I C33A C34A 115(2) . . ?
 C1I C33A H33A 118.3 . . ?
 C2B C3B C7B 122.1(11) . . ?
 C4B C3B C2B 118.8(9) . . ?
 C4B C3B C7B 119.1(11) . . ?
 C3B C7B C8B 112.5 . . ?
 C3B C7B C9B 109.5 . . ?
 C3B C7B C10B 109.3 . . ?
 C8B C7B C9B 107.7 . . ?
 C8B C7B C10B 108.1 . . ?
 C9B C7B C10B 109.6 . . ?
 C7B C8B H8BA 109.5 . . ?
 C7B C8B H8BB 109.5 . . ?
 C7B C8B H8BC 109.5 . . ?
 H8BA C8B H8BB 109.5 . . ?
 H8BA C8B H8BC 109.5 . . ?
 H8BB C8B H8BC 109.5 . . ?
 C7B C9B H9BA 109.5 . . ?
 C7B C9B H9BB 109.5 . . ?
 C7B C9B H9BC 109.5 . . ?
 H9BA C9B H9BB 109.5 . . ?
 H9BA C9B H9BC 109.5 . . ?
 H9BB C9B H9BC 109.5 . . ?
 C7B C10B H10D 109.5 . . ?
 C7B C10B H10E 109.5 . . ?
 C7B C10B H10F 109.5 . . ?
 H10D C10B H10E 109.5 . . ?
 H10D C10B H10F 109.5 . . ?
 H10E C10B H10F 109.5 . . ?
 C6B C5B C4B 120.2(9) . . ?
 C6B C5B C11B 125.3(12) . . ?
 C4B C5B C11B 114.3(12) . . ?
 C5B C11B C12B 109.5 . . ?
 C13B C11B C5B 112.5 . . ?
 C13B C11B C14B 107.8 . . ?
 C13B C11B C12B 108.1 . . ?
 C14B C11B C5B 109.6 . . ?
 C14B C11B C12B 109.3 . . ?
 C11B C13B H13G 109.5 . . ?
 C11B C13B H13H 109.5 . . ?
 C11B C13B H13I 109.5 . . ?
 H13G C13B H13H 109.5 . . ?
 H13G C13B H13I 109.5 . . ?
 H13H C13B H13I 109.5 . . ?
 C11B C14B H14G 109.5 . . ?
 C11B C14B H14H 109.5 . . ?
 C11B C14B H14I 109.5 . . ?
 H14G C14B H14H 109.5 . . ?
 H14G C14B H14I 109.5 . . ?
 H14H C14B H14I 109.5 . . ?
 C11B C12B H12G 109.5 . . ?
 C11B C12B H12H 109.5 . . ?
 C11B C12B H12I 109.5 . . ?
 H12G C12B H12H 109.5 . . ?
 H12G C12B H12I 109.5 . . ?
 H12H C12B H12I 109.5 . . ?
 H10A C10A H10B 109.5 . . ?
 H10A C10A H10C 109.5 . . ?
 H10B C10A H10C 109.5 . . ?
 C7A C10A H10A 109.5 . . ?
 C7A C10A H10B 109.5 . . ?
 C7A C10A H10C 109.5 . . ?
 C10A C7A C3A 109.3 . . ?
 C10A C7A C9A 109.6 . . ?
 C8A C7A C10A 112.5 . . ?
 C8A C7A C3A 108.3 . . ?
 C8A C7A C9A 107.7 . . ?
 C3A C7A C9A 109.4 . . ?
 C7A C8A H8AA 109.5 . . ?
 C7A C8A H8AB 109.5 . . ?
 C7A C8A H8AC 109.5 . . ?
 H8AA C8A H8AB 109.5 . . ?
 H8AA C8A H8AC 109.5 . . ?
 H8AB C8A H8AC 109.5 . . ?
 C2A C3A C7A 122.1(11) . . ?
 C4A C3A C2A 118.2(9) . . ?
 C4A C3A C7A 119.3(11) . . ?
 C7A C9A H9AA 109.5 . . ?
 C7A C9A H9AB 109.5 . . ?
 C7A C9A H9AC 109.5 . . ?
 H9AA C9A H9AB 109.5 . . ?
 H9AA C9A H9AC 109.5 . . ?
 H9AB C9A H9AC 109.5 . . ?
 H14A C14A H14B 109.5 . . ?
 H14A C14A H14C 109.5 . . ?
 H14B C14A H14C 109.5 . . ?
 C11A C14A H14A 109.5 . . ?
 C11A C14A H14B 109.5 . . ?
 C11A C14A H14C 109.5 . . ?
 C14A C11A C13A 112.2 . . ?
 C14A C11A C12A 109.4 . . ?
 C14A C11A C5A 109.5 . . ?
 C13A C11A C12A 108.0 . . ?
 C13A C11A C5A 108.2 . . ?
 C12A C11A C5A 109.4 . . ?
 C13C C11A C5A 111(3) . . ?
 C13C C11A C12C 108.9(19) . . ?
 C14C C11A C5A 112(3) . . ?
 C14C C11A C13C 110(2) . . ?
 C14C C11A C12C 109(2) . . ?
 C12C C11A C5A 107(3) . . ?
 C11A C13A H13A 109.5 . . ?
 C11A C13A H13B 109.5 . . ?
 C11A C13A H13C 109.5 . . ?
 H13A C13A H13B 109.5 . . ?
 H13A C13A H13C 109.5 . . ?
 H13B C13A H13C 109.5 . . ?
 C11A C12A H12A 109.5 . . ?
 C11A C12A H12B 109.5 . . ?
 C11A C12A H12C 109.5 . . ?
 H12A C12A H12B 109.5 . . ?
 H12A C12A H12C 109.5 . . ?
 H12B C12A H12C 109.5 . . ?
 C6A C5A C4A 119.5(9) . . ?
 C6A C5A C11A 123.9(14) . . ?
 C4A C5A C11A 116.1(14) . . ?
 C11A C13C H13D 109.5 . . ?
 C11A C13C H13E 109.5 . . ?
 C11A C13C H13F 109.5 . . ?
 H13D C13C H13E 109.5 . . ?
 H13D C13C H13F 109.5 . . ?
 H13E C13C H13F 109.5 . . ?
 C11A C14C H14D 109.5 . . ?
 C11A C14C H14E 109.5 . . ?
 C11A C14C H14F 109.5 . . ?
 H14D C14C H14E 109.5 . . ?
 H14D C14C H14F 109.5 . . ?
 H14E C14C H14F 109.5 . . ?
 C11A C12C H12D 109.5 . . ?
 C11A C12C H12E 109.5 . . ?
 C11A C12C H12F 109.5 . . ?
 H12D C12C H12E 109.5 . . ?
 H12D C12C H12F 109.5 . . ?
 H12E C12C H12F 109.5 . . ?
 F3 P2 F4 89.9 . . ?
 F3 P2 F6 90.1 . . ?
 F3 P2 F7 89.9 . . ?
 F3 P2 F8 90.1 . . ?
 F4 P2 F7 90.0 . . ?
 F4 P2 F8 90.0 . . ?
 F5 P2 F3 179.96(7) . . ?
 F5 P2 F4 90.1 . . ?
 F5 P2 F6 89.9 . . ?
 F5 P2 F7 90.0 . . ?
 F5 P2 F8 90.0 . . ?
 F6 P2 F4 180.0 . . ?
 F6 P2 F7 90.0 . . ?
 F6 P2 F8 90.1 . . ?
 F8 P2 F7 180.0 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Co1A O2A C2A C1A 3.9(16) . . . . ?
 Co1A O2A C2A C3A -173.1(12) . . . . ?
 Co1A O1A C1A C6A 176.2(9) . . . . ?
 Co1A O1A C1A C2A -1.2(16) . . . . ?
 Co1A N4A C15A C16A 46.2(17) . . . . ?
 Co1A N4A C22A C23A 13.4(17) . . . . ?
 Co1A N4A C29A C30A -44.9(16) . . . . ?
 Co1A N2A C23A C22A 9.2(13) . . . . ?
 Co1A N2A C23A C24A -171.6(7) . . . . ?
 Co1A N2A C27A C28A -15(3) . . . . ?
 Co1A N2A C27A C26A 169.4(9) . . . . ?
 Co1A N1A C20A C21A -10.6(15) . . . . ?
 Co1A N1A C20A C19A 165.8(8) . . . . ?
 Co1A N1A C16A C15A 8.6(12) . . . . ?
 Co1A N1A C16A C17A -169.6(6) . . . . ?
 Co1A N3A C30A C29A -15.6(11) . . . . ?
 Co1A N3A C30A C31A 169.1(7) . . . . ?
 Co1A N3A C33A C34A 13(2) . . . . ?
 Co1A N3A C33A C1I -167.6(8) . . . . ?
 Co1B O2B C2B C1B 3.6(16) . . . . ?
 Co1B O2B C2B C3B -179.7(12) . . . . ?
 Co1B O1B C1B C6B 177.2(9) . . . . ?
 Co1B O1B C1B C2B -2.3(17) . . . . ?
 Co1B N4B C15B C16B 43.4(16) . . . . ?
 Co1B N4B C29B C30B -44.0(18) . . . . ?
 Co1B N4B C22B C23B 16.7(15) . . . . ?
 Co1B N1B C16B C15B 2.7(12) . . . . ?
 Co1B N1B C16B C17B -174.8(6) . . . . ?
 Co1B N1B C20B C21B -8.0(15) . . . . ?
 Co1B N1B C20B C19B 173.0(8) . . . . ?
 Co1B N3B C30B C29B -16.8(10) . . . . ?
 Co1B N3B C30B C31B 169.1(7) . . . . ?
 Co1B N3B C34B C35B 4(2) . . . . ?
 Co1B N3B C34B C33B -168.8(7) . . . . ?
 Co1B N2B C23B C22B 11.3(14) . . . . ?
 Co1B N2B C23B C24B -170.4(7) . . . . ?
 Co1B N2B C27B C28B -14(3) . . . . ?
 Co1B N2B C27B C26B 167.6(9) . . . . ?
 O2B C2B C3B C4B 177.2(16) . . . . ?
 O2B C2B C3B C7B -1(2) . . . . ?
 O2A C2A C3A C4A -178.6(16) . . . . ?
 O2A C2A C3A C7A -6(2) . . . . ?
 O1B C1B C2B O2B -1(2) . . . . ?
 O1B C1B C2B C3B -177.5(16) . . . . ?
 O1A C1A C6A C5A 179.8(16) . . . . ?
 O1A C1A C2A O2A -2.0(19) . . . . ?
 O1A C1A C2A C3A 175.1(14) . . . . ?
 N4A C15A C16A N1A -40(2) . . . . ?
 N4A C15A C16A C17A 138.5(15) . . . . ?
 N4A C22A C23A N2A -16(2) . . . . ?
 N4A C22A C23A C24A 164.3(12) . . . . ?
 N4A C29A C30A N3A 42.2(18) . . . . ?
 N4A C29A C30A C31A -142.2(13) . . . . ?
 C1A C6A C5A C4A 6(3) . . . . ?
 C1A C6A C5A C11A 178.2(15) . . . . ?
 C1A C2A C3A C4A 4(2) . . . . ?
 C1A C2A C3A C7A 176.9(11) . . . . ?
 N4B C15B C16B N1B -33(2) . . . . ?
 N4B C15B C16B C17B 145.0(13) . . . . ?
 N4B C29B C30B N3B 41.3(19) . . . . ?
 N4B C29B C30B C31B -144.6(14) . . . . ?
 N4B C22B C23B N2B -20(2) . . . . ?
 N4B C22B C23B C24B 161.5(11) . . . . ?
 C6B C1B C2B O2B 179.7(16) . . . . ?
 C6B C1B C2B C3B 3.0(16) . . . . ?
 C6B C5B C11B C13B -110.2(16) . . . . ?
 C6B C5B C11B C14B 129.9(16) . . . . ?
 C6B C5B C11B C12B 10.0(16) . . . . ?
 C6A C1A C2A O2A -179.4(15) . . . . ?
 C6A C1A C2A C3A -2.3(16) . . . . ?
 C1B C6B C5B C4B 1(2) . . . . ?
 C1B C6B C5B C11B 174.5(13) . . . . ?
 C1B C2B C3B C4B -6(2) . . . . ?
 C1B C2B C3B C7B 175.8(12) . . . . ?
 C2B C3B C7B C8B 59.2(13) . . . . ?
 C2B C3B C7B C9B -60.6(13) . . . . ?
 C2B C3B C7B C10B 179.3(13) . . . . ?
 C2A C1A C6A C5A -2.9(16) . . . . ?
 C4B C3B C7B C8B -118.8(15) . . . . ?
 C4B C3B C7B C9B 121.4(15) . . . . ?
 C4B C3B C7B C10B 1.4(15) . . . . ?
 C4B C5B C11B C13B 64.1(18) . . . . ?
 C4B C5B C11B C14B -55.9(18) . . . . ?
 C4B C5B C11B C12B -175.7(18) . . . . ?
 C15A N4A C22A C23A 123(2) . . . . ?
 C15A N4A C29A C30A -158(2) . . . . ?
 C22A N4A C15A C16A -63(3) . . . . ?
 C22A N4A C29A C30A 67(3) . . . . ?
 C22A C23A C24A C25A 179.9(14) . . . . ?
 C15B N4B C29B C30B -161(2) . . . . ?
 C15B N4B C22B C23B 128(2) . . . . ?
 C15B C16B C17B C18B -176.7(12) . . . . ?
 C29B N4B C15B C16B 162(2) . . . . ?
 C29B N4B C22B C23B -99(2) . . . . ?
 C29B C30B C31B C32B -172.4(12) . . . . ?
 C22B N4B C15B C16B -68(3) . . . . ?
 C22B N4B C29B C30B 70(3) . . . . ?
 C22B C23B C24B C25B 179.4(14) . . . . ?
 C29A N4A C15A C16A 162(2) . . . . ?
 C29A N4A C22A C23A -101(3) . . . . ?
 C29A C30A C31A C32A -174.3(12) . . . . ?
 C21A C20A C19A C18A 176.8(17) . . . . ?
 N1B C16B C17B C18B 0.8 . . . . ?
 C16B N1B C20B C21B 178.0(16) . . . . ?
 C16B N1B C20B C19B -0.9 . . . . ?
 C16B C17B C18B C19B -1.1 . . . . ?
 C17B C18B C19B C20B 0.5 . . . . ?
 C18B C19B C20B C21B -178.4(16) . . . . ?
 C18B C19B C20B N1B 0.6 . . . . ?
 C20B N1B C16B C15B 177.8(12) . . . . ?
 C20B N1B C16B C17B 0.2 . . . . ?
 N3B C30B C31B C32B 0.9 . . . . ?
 C30B N3B C34B C35B 172(2) . . . . ?
 C30B N3B C34B C33B -0.9 . . . . ?
 C30B C31B C32B C33B -1.2 . . . . ?
 C31B C32B C33B C34B 0.5 . . . . ?
 C32B C33B C34B C35B -173(2) . . . . ?
 C32B C33B C34B N3B 0.6 . . . . ?
 C34B N3B C30B C29B 174.3(11) . . . . ?
 C34B N3B C30B C31B 0.2 . . . . ?
 N2B C23B C24B C25B 1.0 . . . . ?
 C23B N2B C27B C28B 178(3) . . . . ?
 C23B N2B C27B C26B -0.7 . . . . ?
 C23B C24B C25B C26B -1.3 . . . . ?
 C24B C25B C26B C27B 0.7 . . . . ?
 C25B C26B C27B C28B -179(3) . . . . ?
 C25B C26B C27B N2B 0.4 . . . . ?
 C27B N2B C23B C22B -178.3(15) . . . . ?
 C27B N2B C23B C24B 0.0 . . . . ?
 N2A C23A C24A C25A 0.7 . . . . ?
 C23A N2A C27A C28A 175(2) . . . . ?
 C23A N2A C27A C26A -1.0 . . . . ?
 C23A C24A C25A C26A -1.2 . . . . ?
 C24A C25A C26A C27A 0.6 . . . . ?
 C25A C26A C27A C28A -175(2) . . . . ?
 C25A C26A C27A N2A 0.6 . . . . ?
 C27A N2A C23A C22A -178.8(14) . . . . ?
 C27A N2A C23A C24A 0.4 . . . . ?
 N1A C20A C19A C18A 0.8 . . . . ?
 C20A N1A C16A C15A 177.3(12) . . . . ?
 C20A N1A C16A C17A -0.9 . . . . ?
 C20A C19A C18A C17A -1.2 . . . . ?
 C19A C18A C17A C16A 0.6 . . . . ?
 C18A C17A C16A C15A -177.7(12) . . . . ?
 C18A C17A C16A N1A 0.5 . . . . ?
 C16A N1A C20A C21A -176.1(15) . . . . ?
 C16A N1A C20A C19A 0.2 . . . . ?
 N3A C30A C31A C32A 0.9 . . . . ?
 C30A N3A C33A C34A 179(3) . . . . ?
 C30A N3A C33A C1I -0.8 . . . . ?
 C30A C31A C32A C1I -1.2 . . . . ?
 C31A C32A C1I C33A 0.6 . . . . ?
 C32A C1I C33A C34A -180(2) . . . . ?
 C32A C1I C33A N3A 0.4 . . . . ?
 C33A N3A C30A C29A 175.4(12) . . . . ?
 C33A N3A C30A C31A 0.2 . . . . ?
 C3B C4B C5B C6B -4(3) . . . . ?
 C3B C4B C5B C11B -178.5(14) . . . . ?
 C5B C6B C1B O1B -179.7(16) . . . . ?
 C5B C6B C1B C2B -0.1(16) . . . . ?
 C5B C4B C3B C2B 7(3) . . . . ?
 C5B C4B C3B C7B -175.3(15) . . . . ?
 C10A C7A C3A C2A -175.5(13) . . . . ?
 C10A C7A C3A C4A -3.1(16) . . . . ?
 C8A C7A C3A C2A 61.6(13) . . . . ?
 C8A C7A C3A C4A -126.0(16) . . . . ?
 C3A C4A C5A C6A -4(3) . . . . ?
 C3A C4A C5A C11A -176.5(15) . . . . ?
 C9A C7A C3A C2A -55.5(13) . . . . ?
 C9A C7A C3A C4A 116.9(16) . . . . ?
 C14A C11A C5A C6A 134(3) . . . . ?
 C14A C11A C5A C4A -54(3) . . . . ?
 C13A C11A C5A C6A -104(3) . . . . ?
 C13A C11A C5A C4A 69(3) . . . . ?
 C12A C11A C5A C6A 14(3) . . . . ?
 C12A C11A C5A C4A -174(3) . . . . ?
 C5A C4A C3A C2A -2(3) . . . . ?
 C5A C4A C3A C7A -174.2(16) . . . . ?
 C13C C11A C5A C6A -167(2) . . . . ?
 C13C C11A C5A C4A 5(3) . . . . ?
 C14C C11A C5A C6A 70(3) . . . . ?
 C14C C11A C5A C4A -118(3) . . . . ?
 C12C C11A C5A C6A -49(3) . . . . ?
 C12C C11A C5A C4A 124(2) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 440 electrons were 
found in a volume of 1352Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Unit Cell 
which account for 400 electrons 
per unit cell.
;
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.457 0.122 0.205 338.2 109.6 '2 Toluene'
 2 -0.500 -0.122 0.795 338.2 109.9 '2 Toluene'
 3 -0.628 0.378 0.705 338.2 109.7 '2 Toluene'
 4 -0.535 0.622 0.295 338.2 109.9 '2 Toluene'

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;


data_Me2tpa_720MPa
_audit_creation_date               2024-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_publ_contact_author_name        'Stephen A. Moggach'                                
_publ_contact_author_address                                                    
;                                                                               
Prof Stephen Moggach
Professor of Structural Chemistry
Chemistry, M310
School of Molecular Sciences
The University of Western Australia
35 Stirling Hwy, Crawley, WA 6009
AUSTRALIA
;                                                                               
                                                                                
_publ_contact_author_phone       '+61 8 6488 7107'                              
_publ_contact_author_email       'stephen.moggach@uwa.edu.au'            
        

_chemical_name_common             'Co(Me2tpa)(dbdiox)'
_chemical_name_systematic          
'Cobalt(bis(2-pyridyl-3-methyl)(pyridyl)amine)(3,5-di-tert-butyl-1,2-dioxolene)'
_chemical_formula_moiety           'C34 H42 Co N4 O2, [P F6], [C7 H8]'
_chemical_formula_sum              'C41 H50 Co F6 N4 O2 P'
_chemical_formula_weight           834.75
_chemical_melting_point            ?

#CIF VALIDATION:

# start Validation Reply Form

_vrf_ATOM007_Me2tpa_720MPa
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured. This meant that
the anisotropic displacements parameters could not be refined.
;

_vrf_THETM01_Me2tpa_720MPa
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 55% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT029_Me2tpa_720MPa
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.485 Why?
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT084_Me2tpa_720MPa
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.47 Report
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 55% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT201_Me2tpa_720MPa
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 82 Report
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured. This meant that
the anisotropic displacements parameters could not be refined.
;

_vrf_PLAT242_Me2tpa_720MPa
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of C11B Check
RESPONSE: C11B is the central atom of a tertiary-butyl group. The
three methyl groups connected to it are free to rotate.
;

_vrf_PLAT412_Me2tpa_720MPa
;
PROBLEM: Short Intra XH3 .. XHn H4B ..H10F . 1.62 Ang.
RESPONSE: The structure is at high-pressure.
;

_vrf_PLAT241_Me2tpa_720MPa
;
PROBLEM: High ?MainMol? Ueq as Compared to Neighbors of C26B Check
RESPONSE: C26B is part of the partially occupied, disordered pyridyl 
methylpyridyl rings that are in overlapping positions in the structure, 
leading to inconsistent Ueq values between proximal atoms.
;

_vrf_PLAT341_Me2tpa_720MPa
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0313 Ang.
RESPONSE: ata was collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 55% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT910_Me2tpa_720MPa
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 31 Note
RESPONSE: See below for sections 4 and 5 of PLATON ckf.
Section 4
===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured Total Missing
-------------------------------------------------------------------------------
 18.84     0.454     0.797         3630     2894      736

Note: The Reported Completeness refers to the Actual H,K,L Index Range


Section 5
===============================================================================
R-Value Statistics as a Function of Resolution (in Resolution Shell)
===============================================================================
Theta sin(Th)/L    #     R1    wR2      S     Rs av(I/SigW)   av(I)    av(SigW)
-------------------------------------------------------------------------------
 12.38  0.302    950  0.129  0.457  2.068  0.069   3.96     7794.28     1641.57
 15.68  0.380    858  0.160  0.473  1.868  0.118   3.30     1894.20      434.39
 18.02  0.435    778  0.178  0.509  1.431  0.250   2.02      863.46      292.91
 18.84  0.454    308  0.177  0.490  1.094  0.414   1.52      543.43      266.81

R(sig) = sum(sig(I)) / sum(I) =  0.0954

-------------------------------------------------------------------------------
From FCF: R1 = 0.1455(   1833), wR2 = 0.4716(   2894), S =   1.857
From CIF: R1 = 0.1455(   1833), wR2 = 0.4716(   2894), S =   1.857, Npar =  278

No (SHELXL) Optimized Weights:  wR2 = 0.3364         , S =    6.04
;

_vrf_PLAT911_Me2tpa_720MPa
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.454 705 Report
RESPONSE: See response to previous query (PLAT910).
;

# end Validation Reply Form

loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     11.3226(5)
_cell_length_b                     31.0309(17)
_cell_length_c                     21.641(9)
_cell_angle_alpha                  90
_cell_angle_beta                   93.891(9)
_cell_angle_gamma                  90
_cell_volume                       7586(3)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      7941
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        23.7080
_cell_measurement_theta_min        3.3550
_shelx_estimated_absorpt_T_max     0.972
_shelx_estimated_absorpt_T_min     0.930
_exptl_absorpt_coefficient_mu      0.567
_exptl_absorpt_correction_T_max    0.7443
_exptl_absorpt_correction_T_min    0.3465
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1323 before and 0.0789 after correction.
The Ratio of minimum to maximum transmission is 0.4655.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dull greenish orange'
_exptl_crystal_colour_lustre       dull
_exptl_crystal_colour_modifier     greenish
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.462
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               3488
_exptl_crystal_size_max            0.13
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1431
_diffrn_reflns_av_unetI/netI       0.0954
_diffrn_reflns_Laue_measured_fraction_full  0.485
_diffrn_reflns_Laue_measured_fraction_max  0.485
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         28
_diffrn_reflns_limit_k_min         -26
_diffrn_reflns_limit_l_max         8
_diffrn_reflns_limit_l_min         -8
_diffrn_reflns_number              22879
_diffrn_reflns_point_group_measured_fraction_full  0.485
_diffrn_reflns_point_group_measured_fraction_max  0.485
_diffrn_reflns_theta_full          18.844
_diffrn_reflns_theta_max           18.844
_diffrn_reflns_theta_min           3.287
_diffrn_ambient_temperature        293(2)
_diffrn_ambient_pressure           720000
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.485
_diffrn_measured_fraction_theta_max  0.485
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -40.00 -15.00   0.50  225.00    --   13.12  77.00 -20.00   50
  2  ω     -1.00  24.00   0.50  225.00    --   13.12 -77.00-146.00   50
  3  ω    -53.00 -28.00   0.50  225.00    --  -13.27  77.00 -20.00   50
  4  ω     51.00  76.00   0.50  225.00    --   13.12 -97.00-143.00   50
  5  ω    -45.00 -12.00   0.50  225.00    --   13.12  40.00 -12.00   66
  6  ω     24.00  53.00   0.50  225.00    --   13.12 -57.00-180.00   58
  7  ω      3.00  45.00   0.50  225.00    --   13.12 -97.00  35.00   84
  8  ω     -4.00  18.00   0.50  225.00    --   13.12 -57.00   0.00   44
  9  ω     70.00  95.00   0.50  225.00    --   13.12-178.00  90.00   50
 10  ω    -38.00  -9.00   0.50  225.00    --   13.12  77.00 150.00   58
 11  ω    -42.00   2.00   0.50  225.00    --   13.12  38.00-180.00   88
 12  ω    -12.00  14.00   0.50  225.00    --   13.12 -38.00-180.00   52
 13  ω     31.00  65.00   0.50  225.00    --   13.12 -99.00-150.00   68
 14  ω    -31.00  -5.00   0.50  225.00    --   13.12   0.00-180.00   52
 15  ω     -8.00  18.00   0.50  225.00    --   13.12 -82.00-151.00   52
 16  ω      7.00  32.00   0.50  225.00    --   13.12-114.00  45.00   50
 17  ω    -15.00  15.00   0.50  225.00    --  -13.27 -53.00  17.00   60
 18  ω    -57.00 -31.00   0.50  225.00    --  -13.27 114.00 -45.00   52
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Rigaku XtaLab Synergy S'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1833
_reflns_number_total               2894
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max           1.462
_refine_diff_density_min           -0.639
_refine_diff_density_rms           0.132
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.857
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       278
_refine_ls_number_reflns           2894
_refine_ls_number_restraints       269
_refine_ls_R_factor_all            0.2056
_refine_ls_R_factor_gt             0.1455
_refine_ls_restrained_S_all        1.826
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3921
_refine_ls_wR_factor_ref           0.4716
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20A-C21A = C33A-C34A = C28A-C27A = C21B-C20B = C35B-C34B = C28B-C27B
 1.43 with sigma of 0.02
 N4A-C15A = N4A-C29A = N4A-C22A = N4B-C15B = N4B-C22B = N4B-C29B
 1.473 with sigma of 0.02
 C22A-C23A = C29A-C30A = C16A-C15A = C16B-C15B = C30B-C29B = C22B-C23B
 1.493 with sigma of 0.02
 C3A-C2A = C4A-C3A = C5A-C4A = C6A-C5A = C6A-C1A = C2A-C1A = C3B-C2B = C4B-C3B
 = C5B-C4B = C6B-C5B = C6B-C1B = C2B-C1B
 1.4 with sigma of 0.02
 C3B-C5B
 2.4 with sigma of 0.02
 C4B-C6B
 2.4 with sigma of 0.02
 C5B-C1B
 2.4 with sigma of 0.02
 C1B-C3B
 2.4 with sigma of 0.02
 C2B-C4B
 2.4 with sigma of 0.02
 C2A-C4A
 2.4 with sigma of 0.02
 C3A-C5A
 2.4 with sigma of 0.02
 C4A-C6A
 2.4 with sigma of 0.02
 C5A-C1A
 2.4 with sigma of 0.02
 C6A-C2A
 2.4 with sigma of 0.02
 C1A-C3A
 2.4 with sigma of 0.02
 N2A-C23A \\sim N2A-C27A
 with sigma of 0.02
 C4B-C5B \\sim C3B-C4B \\sim C4A-C3A \\sim C4A-C5A
 with sigma of 0.02
 C11B-C13B \\sim C11B-C14B \\sim C11B-C12B \\sim C11B-C5B
 with sigma of 0.02
 C6A-C5A \\sim C2A-C3A \\sim C3B-C2B \\sim C6B-C5B
 with sigma of 0.02
 C7B-C8B \\sim C7B-C9B \\sim C7B-C10B \\sim C7B-C3B
 with sigma of 0.02
 C4B-C5B \\sim C4A-C5A
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 C13B-C14B \\sim C13B-C12B \\sim C14B-C12B
 with sigma of 0.04
 C23A-C24A \\sim C24A-C25A \\sim C25A-C26A \\sim C26A-C27A
 with sigma of 0.02
 C11A-C13A \\sim C11A-C12A \\sim C11A-C5A \\sim C11A-C14A
 with sigma of 0.02
 C5B-C13B \\sim C5B-C14B \\sim C5B-C12B
 with sigma of 0.04
 C13A-C12A \\sim C13A-C5A \\sim C12A-C5A
 with sigma of 0.04
 C14A-C13A \\sim C14A-C12A \\sim C14A-C5A
 with sigma of 0.04
 C8B-C9B \\sim C8B-C10B \\sim C9B-C10B
 with sigma of 0.04
 N2A-C26A \\sim N2A-C24A
 with sigma of 0.04
 C14A-C11A \\sim C14C-C11A
 with sigma of 0.02
 C11A-C13A \\sim C11A-C13C
 with sigma of 0.02
 C3B-C8B \\sim C3B-C9B \\sim C3B-C10B
 with sigma of 0.04
 C11A-C12A \\sim C11A-C12C
 with sigma of 0.02
 C14C-C11A \\sim C13C-C11A \\sim C13A-C11A \\sim C12C-C11A \\sim C12A-C11A
\\sim C11A-C14A
 with sigma of 0.02
 C25A-C27A \\sim C25A-C23A \\sim C26A-C24A \\sim C27A-C23A
 with sigma of 0.04
 N1A-C20A \\sim N1A-C16A
 with sigma of 0.02
 C20A-C19A \\sim C19A-C18A \\sim C18A-C17A \\sim C17A-C16A
 with sigma of 0.02
 N1A-C17A \\sim N1A-C19A
 with sigma of 0.04
 C18A-C16A \\sim C18A-C20A \\sim C17A-C19A \\sim C16A-C20A
 with sigma of 0.04
 C7A-C8A \\sim C7A-C3A \\sim C7A-C9A \\sim C7A-C10A
 with sigma of 0.02
 C8A-C3A \\sim C8A-C9A \\sim C3A-C9A
 with sigma of 0.04
 C10A-C8A \\sim C10A-C3A \\sim C10A-C9A
 with sigma of 0.04
 N3A-C30A \\sim N3A-C33A
 with sigma of 0.02
 C30A-C31A \\sim C31A-C32A \\sim C32A-C1I \\sim C1I-C33A
 with sigma of 0.02
 N3A-C1I \\sim N3A-C31A
 with sigma of 0.04
 C32A-C33A \\sim C32A-C30A \\sim C1I-C31A \\sim C33A-C30A
 with sigma of 0.04
 C4A-C3A \\sim C3B-C4B
 with sigma of 0.02
 C3B-C2B \\sim C2A-C3A
 with sigma of 0.02
 C13C-C14C \\sim C14C-C12C
 with sigma of 0.02
 C14C-C12C \\sim C12C-C13C
 with sigma of 0.02
 C12C-C13C \\sim C13C-C14C
 with sigma of 0.02
 C29B-C22B \\sim C22B-C15B
 with sigma of 0.02
 C22B-C15B \\sim C15B-C29B
 with sigma of 0.02
 C15B-C29B \\sim C29B-C22B
 with sigma of 0.02
 C15A-C29A \\sim C29A-C22A
 with sigma of 0.02
 C29A-C22A \\sim C22A-C15A
 with sigma of 0.02
 C22A-C15A \\sim C15A-C29A
 with sigma of 0.02
 C2B-C1B \\sim C2A-C1A
 with sigma of 0.02
 P2-F3 \\sim P2-F4 \\sim P2-F5 \\sim P2-F6 \\sim P2-F7 \\sim P2-F8
 with sigma of 0.02
 F3-F4 \\sim F3-F6 \\sim F3-F7 \\sim F3-F8 \\sim F5-F4 \\sim F5-F6 \\sim F5-F7
\\sim F5-F8
 with sigma of 0.04
 F3-F5 \\sim F4-F6 \\sim F8-F7
 with sigma of 0.05
3. Restrained planarity
 C1A, C6A, C2A, C4A, C3A, C5A
 with sigma of 0.1
 C6B, C1B, C2B, C4B, C3B, C5B
 with sigma of 0.1
 N2A, C23A, C24A, C25A, C26A, C27A
 with sigma of 0.1
 N1A, C20A, C19A, C18A, C17A, C16A
 with sigma of 0.1
 N3A, C30A, C31A, C32A, C1I, C33A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C5B \\sim C11B \\sim C13B \\sim C14B \\sim C12B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C14A \\sim C11A \\sim C13A \\sim C12A \\sim C5A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C3B \\sim C7B \\sim C8B \\sim C9B \\sim C10B: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N2A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N1A \\sim C20A \\sim C19A \\sim C18A \\sim C17A \\sim C16A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C10A \\sim C7A \\sim C8A \\sim C3A \\sim C9A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N3A \\sim C30A \\sim C31A \\sim C32A \\sim C1I \\sim C33A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
P2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uiso(C13A) = Uiso(C13C) = Uiso(C14A) = Uiso(C14C) = Uiso(C12A) = Uiso(C12C)
Uiso(P1B) = Uiso(P2)
Uiso(F1B) = Uiso(F2B) = Uiso(F6B) = Uiso(F6) = Uiso(F7) = Uiso(F5) = Uiso(F5B)
= Uiso(F4) = Uiso(F4B) = Uiso(F8) = Uiso(F3B) = Uiso(F3)
Uiso(C28A) = Uiso(C21A) = Uiso(C34A)
Uiso(C28B) = Uiso(C21B) = Uiso(C35B)
5. Rigid body (RIGU) restrains
 C14A, C11A, C13A, C12A, C5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5B, C11B, C13B, C14B, C12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3B, C7B, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C23A, C24A, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1A, C20A, C19A, C18A, C17A, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10A, C7A, C8A, C3A, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3A, C30A, C31A, C32A, C1I, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1C, P1C, F5C, F3C, F6C, F2C, F4C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F3, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C28B)=Sof(H28d)=Sof(H28e)=Sof(H28f)=Sof(H34d)=1-FVAR(1)
 Sof(C35B)=Sof(H35a)=Sof(H35b)=Sof(H35c)=Sof(H27B)=FVAR(1)
 Sof(C34A)=Sof(H34a)=Sof(H34b)=Sof(H34c)=Sof(H27A)=1-FVAR(2)
 Sof(C28A)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(H33A)=FVAR(2)
 Sof(C13C)=Sof(H13d)=Sof(H13e)=Sof(H13f)=Sof(C14C)=Sof(H14d)=Sof(H14e)=
 Sof(H14f)=Sof(C12C)=Sof(H12d)=Sof(H12e)=Sof(H12f)=1-FVAR(3)
 Sof(C14A)=Sof(H14a)=Sof(H14b)=Sof(H14c)=Sof(C13A)=Sof(H13a)=Sof(H13b)=
 Sof(H13c)=Sof(C12A)=Sof(H12a)=Sof(H12b)=Sof(H12c)=FVAR(3)
 Sof(P1B)=Sof(F4B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F5B)=Sof(F6B)=1-FVAR(4)
 Sof(P2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(4)
7.a Free rotating group:
 P1B(F4B,F1B,F2B,F3B,F5B,F6B), P1C(F5C,F1C,F4C,F6C,F3C,F2C), N1B(C16B,C17B,
 C18B,C19B,C20B), N3B(C30B,C31B,C32B,C33B,C34B), N2B(C23B,C24B,C25B,C26B,C27B),
 N2A(C23A,C24A,C25A,C26A,C27A), N1A(C20A,C19A,C18A,C17A,C16A), N3A(C30A,C31A,
 C32A,C1I,C33A), C3B(C7B,C8B,C9B,C10B), C5B(C11B,C13B,C14B,C12B), C10A(C7A,C8A,
 C3A,C9A), C14A(C11A,C13A,C12A,C5A), P2(F3,F4,F5,F6,F7,F8)
7.b Secondary CH2 refined with riding coordinates:
 C15A(H15a,H15b), C22A(H22a,H22b), C15B(H15c,H15d), C29B(H29c,H29d), C22B(H22c,
 H22d), C29A(H29a,H29b)
7.c Me refined with riding coordinates:
 C13B(H13g,H13h,H13i), C14B(H14g,H14h,H14i), C12B(H12g,H12h,H12i), C14A(H14a,
 H14b,H14c), C13A(H13a,H13b,H13c), C12A(H12a,H12b,H12c)
7.d Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6A(H6A), C4B(H4B), C4A(H4A), C17B(H17B), C18B(H18B), C19B(H19B),
 C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34d), C24B(H24B), C25B(H25B),
 C26B(H26B), C27B(H27B), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A),
 C19A(H19A), C18A(H18A), C17A(H17A), C31A(H31A), C32A(H32A), C1I(H1I),
 C33A(H33A)
7.e Idealised Me refined as rotating group:
 C28A(H28a,H28b,H28c), C28B(H28d,H28e,H28f), C21A(H21a,H21b,H21c), C21B(H21d,
 H21e,H21f), C34A(H34a,H34b,H34c), C35B(H35a,H35b,H35c), C8B(H8Ba,H8Bb,H8Bc),
 C9B(H9Ba,H9Bb,H9Bc), C10B(H10d,H10e,H10f), C10A(H10a,H10b,H10c), C8A(H8Aa,H8Ab,
 H8Ac), C9A(H9Aa,H9Ab,H9Ac), C13C(H13d,H13e,H13f), C14C(H14d,H14e,H14f),
 C12C(H12d,H12e,H12f)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Co1A Co 0.0589(2) 0.63959(9) 0.5425(3) 0.0477(14) Uiso 1 1 d . . . . .
 Co1B Co 0.4797(3) 0.62610(9) 0.0489(3) 0.0494(14) Uiso 1 1 d . . . . .
 O2B O 0.3272(13) 0.6038(5) 0.0679(16) 0.070(5) Uiso 1 1 d . . . . .
 O2A O 0.2165(12) 0.6187(4) 0.5197(15) 0.063(5) Uiso 1 1 d . . . . .
 O1B O 0.4167(12) 0.6262(4) -0.0497(15) 0.062(5) Uiso 1 1 d . . . . .
 O1A O 0.1264(14) 0.6362(5) 0.6341(17) 0.074(6) Uiso 1 1 d . . . . .
 N4A N 0.0131(12) 0.6449(5) 0.4442(16) 0.051(6) Uiso 1 1 d D . . . .
 C1A C 0.2440(15) 0.6249(4) 0.6250(13) 0.050(7) Uiso 1 1 d D . . . .
 N4B N 0.5225(12) 0.6283(5) 0.1452(18) 0.059(6) Uiso 1 1 d D . . . .
 C6B C 0.2335(16) 0.6164(5) -0.0955(14) 0.053(7) Uiso 1 1 d D . . . .
 H6B H 0.266895 0.624806 -0.131717 0.063 Uiso 1 1 calc R U . . .
 C6A C 0.3112(17) 0.6247(5) 0.6809(12) 0.052(7) Uiso 1 1 d D . . . .
 H6A H 0.277098 0.630356 0.717907 0.062 Uiso 1 1 calc R U . . .
 C1B C 0.2998(15) 0.6156(5) -0.0389(13) 0.046(7) Uiso 1 1 d D . . . .
 C2B C 0.2512(16) 0.6039(5) 0.0161(13) 0.056(8) Uiso 1 1 d D . . . .
 C2A C 0.2919(15) 0.6160(5) 0.5691(12) 0.040(7) Uiso 1 1 d D . . . .
 C4B C 0.0650(16) 0.5943(6) -0.0408(11) 0.059(8) Uiso 1 1 d D . . . .
 H4B H -0.016453 0.590493 -0.040964 0.071 Uiso 1 1 calc R U . . .
 C4A C 0.4788(15) 0.6062(6) 0.6242(11) 0.053(7) Uiso 1 1 d D . . . .
 H4A H 0.558921 0.599618 0.624407 0.064 Uiso 1 1 calc R U . . .
 C15A C 0.0234(18) 0.6016(5) 0.4218(15) 0.078(9) Uiso 1 1 d D . . . .
 H15A H 0.106259 0.594481 0.418976 0.094 Uiso 1 1 calc R U . . .
 H15B H -0.015941 0.599308 0.380675 0.094 Uiso 1 1 calc R U . . .
 C22A C -0.1173(14) 0.6599(6) 0.4465(15) 0.069(8) Uiso 1 1 d D . . . .
 H22A H -0.130240 0.682653 0.416078 0.083 Uiso 1 1 calc R U . . .
 H22B H -0.167197 0.635897 0.432548 0.083 Uiso 1 1 calc R U . . .
 C15B C 0.5040(16) 0.5827(5) 0.1577(16) 0.068(8) Uiso 1 1 d D . . . .
 H15C H 0.419682 0.576790 0.154465 0.081 Uiso 1 1 calc R U . . .
 H15D H 0.533505 0.576471 0.199892 0.081 Uiso 1 1 calc R U . . .
 C29B C 0.4401(18) 0.6605(6) 0.1641(16) 0.102(11) Uiso 1 1 d D . . . .
 H29C H 0.463643 0.669910 0.205936 0.122 Uiso 1 1 calc R U . . .
 H29D H 0.361802 0.647875 0.164510 0.122 Uiso 1 1 calc R U . . .
 C28A C -0.091(4) 0.6717(14) 0.6672(18) 0.085(8) Uiso 0.58(4) 1 d D . P A 1
 H28A H -0.121620 0.646596 0.686284 0.127 Uiso 0.58(4) 1 calc R U P A 1
 H28B H -0.101144 0.696390 0.692965 0.127 Uiso 0.58(4) 1 calc R U P A 1
 H28C H -0.007724 0.667663 0.662036 0.127 Uiso 0.58(4) 1 calc R U P A 1
 C22B C 0.6523(13) 0.6418(6) 0.1499(15) 0.054(7) Uiso 1 1 d D . . . .
 H22C H 0.663886 0.662319 0.183664 0.065 Uiso 1 1 calc R U . . .
 H22D H 0.699912 0.616661 0.160973 0.065 Uiso 1 1 calc R U . . .
 C29A C 0.0885(18) 0.6785(6) 0.4215(15) 0.092(10) Uiso 1 1 d D . . . .
 H29A H 0.054424 0.689306 0.382200 0.110 Uiso 1 1 calc R U . . .
 H29B H 0.165922 0.666662 0.414921 0.110 Uiso 1 1 calc R U . . .
 C28B C 0.629(5) 0.6656(18) -0.0683(18) 0.104(9) Uiso 0.48(4) 1 d D . P B 1
 H28D H 0.596996 0.637350 -0.076083 0.156 Uiso 0.48(4) 1 calc R U P B 1
 H28E H 0.684405 0.672273 -0.098633 0.156 Uiso 0.48(4) 1 calc R U P B 1
 H28F H 0.566255 0.686406 -0.070684 0.156 Uiso 0.48(4) 1 calc R U P B 1
 C21A C -0.063(2) 0.5632(8) 0.6252(15) 0.085(8) Uiso 1 1 d D . . . .
 H21A H -0.140558 0.565359 0.639771 0.127 Uiso 1 1 calc R U . . .
 H21B H -0.021858 0.590156 0.631976 0.127 Uiso 1 1 calc R U . . .
 H21C H -0.019469 0.540788 0.647394 0.127 Uiso 1 1 calc R U . . .
 C21B C 0.610(2) 0.5526(9) -0.0470(15) 0.104(9) Uiso 1 1 d D . . . .
 H21D H 0.534209 0.564332 -0.061316 0.156 Uiso 1 1 calc R U . . .
 H21E H 0.625198 0.527156 -0.070336 0.156 Uiso 1 1 calc R U . . .
 H21F H 0.670440 0.573560 -0.052532 0.156 Uiso 1 1 calc R U . . .
 P1B P -0.2146(13) 0.7395(4) 0.2839(14) 0.075(4) Uiso 0.523(13) 1 d G . P C 1
 F4B F -0.299(2) 0.7250(9) 0.3356(19) 0.156(6) Uiso 0.523(13) 1 d G . P C 1
 F1B F -0.169(2) 0.6918(4) 0.2785(19) 0.156(6) Uiso 0.523(13) 1 d G . P C 1
 F2B F -0.130(2) 0.7541(8) 0.2324(16) 0.156(6) Uiso 0.523(13) 1 d G . P C 1
 F3B F -0.261(2) 0.7872(4) 0.2893(19) 0.156(6) Uiso 0.523(13) 1 d G . P C 1
 F5B F -0.318(2) 0.7305(8) 0.2306(19) 0.156(6) Uiso 0.523(13) 1 d G . P C 1
 F6B F -0.111(2) 0.7484(9) 0.3370(16) 0.156(6) Uiso 0.523(13) 1 d G . P C 1
 P1C P 0.7209(6) 0.4635(2) 0.7110(7) 0.096(3) Uiso 1 1 d G . . . .
 F5C F 0.6211(9) 0.4338(3) 0.6877(9) 0.169(9) Uiso 1 1 d G . . . .
 F1C F 0.7971(11) 0.4460(5) 0.6627(8) 0.219(11) Uiso 1 1 d G . . . .
 F4C F 0.7597(11) 0.4295(4) 0.7607(8) 0.147(8) Uiso 1 1 d G . . . .
 F6C F 0.8157(9) 0.4957(3) 0.7354(9) 0.148(7) Uiso 1 1 d G . . . .
 F3C F 0.6421(10) 0.4810(5) 0.7597(8) 0.183(10) Uiso 1 1 d G . . . .
 F2C F 0.6778(11) 0.4987(4) 0.6647(9) 0.143(7) Uiso 1 1 d G . . . .
 C34A C 0.123(5) 0.725(2) 0.6309(17) 0.085(8) Uiso 0.42(4) 1 d D . P A 2
 H34A H 0.076784 0.698957 0.635325 0.127 Uiso 0.42(4) 1 calc R U P A 2
 H34B H 0.088061 0.747904 0.652664 0.127 Uiso 0.42(4) 1 calc R U P A 2
 H34C H 0.202200 0.719858 0.647745 0.127 Uiso 0.42(4) 1 calc R U P A 2
 C35B C 0.436(5) 0.7243(18) -0.0409(15) 0.104(9) Uiso 0.52(4) 1 d D . P B 2
 H35A H 0.520283 0.722688 -0.044355 0.156 Uiso 0.52(4) 1 calc R U P B 2
 H35B H 0.407745 0.751774 -0.055921 0.156 Uiso 0.52(4) 1 calc R U P B 2
 H35C H 0.397914 0.701751 -0.065015 0.156 Uiso 0.52(4) 1 calc R U P B 2
 N1B N 0.5585(9) 0.5664(4) 0.0566(13) 0.052(6) Uiso 1 1 d G . . . .
 C16B C 0.5647(11) 0.5531(5) 0.1139(12) 0.043(7) Uiso 1 1 d DG . . . .
 C17B C 0.6185(14) 0.5167(6) 0.1339(12) 0.088(10) Uiso 1 1 d G . . . .
 H17B H 0.619554 0.508587 0.175296 0.106 Uiso 1 1 calc R U . . .
 C18B C 0.6705(11) 0.4926(4) 0.0925(15) 0.073(9) Uiso 1 1 d G . . . .
 H18B H 0.709932 0.467346 0.104691 0.088 Uiso 1 1 calc R U . . .
 C19B C 0.6651(12) 0.5052(5) 0.0331(14) 0.082(10) Uiso 1 1 d G . . . .
 H19B H 0.700121 0.488676 0.003419 0.099 Uiso 1 1 calc R U . . .
 C20B C 0.6083(13) 0.5419(6) 0.0169(12) 0.042(7) Uiso 1 1 d DG . . . .
 N3B N 0.4281(9) 0.6884(4) 0.0627(14) 0.043(6) Uiso 1 1 d G . . . .
 C30B C 0.4350(10) 0.6994(5) 0.1211(13) 0.047(8) Uiso 1 1 d DG . . . .
 C31B C 0.4252(12) 0.7398(6) 0.1418(12) 0.063(8) Uiso 1 1 d G . . . .
 H31B H 0.431868 0.745980 0.183928 0.075 Uiso 1 1 calc R U . . .
 C32B C 0.4057(11) 0.7710(4) 0.0999(14) 0.052(8) Uiso 1 1 d G . . . .
 H32B H 0.396944 0.799472 0.112372 0.062 Uiso 1 1 calc R U . . .
 C33B C 0.3990(11) 0.7608(4) 0.0395(13) 0.075(10) Uiso 1 1 d G . . . .
 H33B H 0.386077 0.782155 0.009548 0.089 Uiso 1 1 calc R U . . .
 C34B C 0.4110(11) 0.7195(5) 0.0227(12) 0.037(6) Uiso 1 1 d DG . . . .
 H34D H 0.406867 0.712769 -0.019225 0.045 Uiso 0.48(4) 1 calc R U P B 1
 N2B N 0.6411(11) 0.6522(4) 0.0414(14) 0.048(6) Uiso 1 1 d G . . . .
 C23B C 0.6977(15) 0.6612(5) 0.0943(12) 0.047(7) Uiso 1 1 d DG . . . .
 C24B C 0.7988(15) 0.6839(5) 0.1008(13) 0.073(9) Uiso 1 1 d G . . . .
 H24B H 0.836070 0.688915 0.139779 0.088 Uiso 1 1 calc R U . . .
 C25B C 0.8443(12) 0.6989(4) 0.0496(15) 0.075(9) Uiso 1 1 d G . . . .
 H25B H 0.913356 0.715280 0.052256 0.090 Uiso 1 1 calc R U . . .
 C26B C 0.7888(18) 0.6901(6) -0.0058(13) 0.127(14) Uiso 1 1 d G . . . .
 H26B H 0.819166 0.700020 -0.042045 0.152 Uiso 1 1 calc R U . . .
 C27B C 0.6883(17) 0.6668(5) -0.0080(12) 0.060(8) Uiso 1 1 d DG . . . .
 H27B H 0.650716 0.660679 -0.046500 0.072 Uiso 0.52(4) 1 calc R U P B 2
 N2A N -0.1044(11) 0.6658(4) 0.5577(14) 0.055(6) Uiso 1 1 d DG U . . .
 C23A C -0.1618(15) 0.6757(5) 0.5053(13) 0.035(6) Uiso 1 1 d DG U . . .
 C24A C -0.2641(16) 0.6978(5) 0.5005(14) 0.092(10) Uiso 1 1 d DG U . . .
 H24A H -0.302056 0.703790 0.462029 0.111 Uiso 1 1 calc R U . . .
 C25A C -0.3099(12) 0.7110(5) 0.5529(17) 0.099(10) Uiso 1 1 d DG U . . .
 H25A H -0.379775 0.726819 0.551313 0.119 Uiso 1 1 calc R U . . .
 C26A C -0.253(2) 0.7010(6) 0.6074(14) 0.132(13) Uiso 1 1 d DG U . . .
 H26A H -0.284032 0.709498 0.644327 0.159 Uiso 1 1 calc R U . . .
 C27A C -0.1518(18) 0.6784(5) 0.6080(12) 0.074(9) Uiso 1 1 d DG U . . .
 H27A H -0.113521 0.671377 0.646062 0.089 Uiso 0.42(4) 1 calc R U P A 2
 N1A N -0.0180(9) 0.5792(4) 0.5241(13) 0.047(6) Uiso 1 1 d DG U . . .
 C20A C -0.0710(14) 0.5535(6) 0.5605(12) 0.064(8) Uiso 1 1 d DG U . . .
 C19A C -0.1368(12) 0.5196(5) 0.5406(14) 0.069(9) Uiso 1 1 d DG U . . .
 H19A H -0.174073 0.502295 0.568503 0.083 Uiso 1 1 calc R U . . .
 C18A C -0.1478(11) 0.5112(4) 0.4794(15) 0.055(8) Uiso 1 1 d DG U . . .
 H18A H -0.191668 0.487661 0.464381 0.066 Uiso 1 1 calc R U . . .
 C17A C -0.0950(15) 0.5372(6) 0.4408(12) 0.086(9) Uiso 1 1 d DG U . . .
 H17A H -0.101779 0.532291 0.398304 0.104 Uiso 1 1 calc R U . . .
 C16A C -0.0316(11) 0.5707(5) 0.4647(13) 0.046(7) Uiso 1 1 d DG U . . .
 N3A N 0.1072(9) 0.7044(4) 0.5267(14) 0.040(6) Uiso 1 1 d DG U . . .
 C30A C 0.1013(11) 0.7155(5) 0.4684(13) 0.066(9) Uiso 1 1 d DG U . . .
 C31A C 0.1117(12) 0.7560(6) 0.4479(13) 0.070(8) Uiso 1 1 d DG U . . .
 H31A H 0.105738 0.762183 0.405773 0.084 Uiso 1 1 calc R U . . .
 C32A C 0.1308(11) 0.7871(4) 0.4900(15) 0.054(8) Uiso 1 1 d DG U . . .
 H32A H 0.139935 0.815531 0.477601 0.064 Uiso 1 1 calc R U . . .
 C1I C 0.1366(11) 0.7768(5) 0.5504(14) 0.075(9) Uiso 1 1 d DG U . . .
 H1I H 0.149086 0.798039 0.580388 0.089 Uiso 1 1 calc R U . . .
 C33A C 0.1241(11) 0.7354(6) 0.5668(12) 0.040(6) Uiso 1 1 d DG U . . .
 H33A H 0.127666 0.728577 0.608761 0.048 Uiso 0.58(4) 1 calc R U P A 1
 C3B C 0.1328(17) 0.5901(6) 0.0142(10) 0.062(8) Uiso 1 1 d DG U . . .
 C7B C 0.0778(9) 0.5757(4) 0.0724(10) 0.040(6) Uiso 1 1 d DG U . . .
 C8B C 0.0818(16) 0.6099(5) 0.1218(11) 0.073(8) Uiso 1 1 d DG U . . .
 H8BA H 0.162010 0.619320 0.130336 0.109 Uiso 1 1 calc R U . . .
 H8BB H 0.052115 0.598320 0.158840 0.109 Uiso 1 1 calc R U . . .
 H8BC H 0.033759 0.633938 0.107716 0.109 Uiso 1 1 calc R U . . .
 C9B C 0.1435(17) 0.5371(5) 0.0992(12) 0.085(9) Uiso 1 1 d DG U . . .
 H9BA H 0.111396 0.511334 0.080021 0.127 Uiso 1 1 calc R U . . .
 H9BB H 0.135140 0.535810 0.143011 0.127 Uiso 1 1 calc R U . . .
 H9BC H 0.225816 0.539431 0.091638 0.127 Uiso 1 1 calc R U . . .
 C10B C -0.0502(11) 0.5641(7) 0.0567(13) 0.125(13) Uiso 1 1 d DG U . . .
 H10D H -0.100096 0.587041 0.069098 0.187 Uiso 1 1 calc R U . . .
 H10E H -0.068997 0.538114 0.078087 0.187 Uiso 1 1 calc R U . . .
 H10F H -0.062732 0.559591 0.012823 0.187 Uiso 1 1 calc R U . . .
 C5B C 0.1141(16) 0.6041(7) -0.0957(11) 0.076(9) Uiso 1 1 d DG U . . .
 C11B C 0.0338(16) 0.6069(5) -0.1543(12) 0.071(8) Uiso 1 1 d DG U . . .
 C13B C -0.051(2) 0.6438(8) -0.1531(19) 0.24(2) Uiso 1 1 d DG U . . .
 H13G H -0.008111 0.670322 -0.148052 0.363 Uiso 1 1 calc R U . . .
 H13H H -0.099689 0.644564 -0.191283 0.363 Uiso 1 1 calc R U . . .
 H13I H -0.100803 0.640158 -0.119160 0.363 Uiso 1 1 calc R U . . .
 C14B C -0.037(3) 0.5662(8) -0.1623(19) 0.25(3) Uiso 1 1 d DG U . . .
 H14G H 0.015036 0.541980 -0.163245 0.382 Uiso 1 1 calc R U . . .
 H14H H -0.087011 0.563146 -0.128280 0.382 Uiso 1 1 calc R U . . .
 H14I H -0.085896 0.567552 -0.200403 0.382 Uiso 1 1 calc R U . . .
 C12B C 0.107(3) 0.6127(14) -0.2097(11) 0.33(4) Uiso 1 1 d DG U . . .
 H12G H 0.162470 0.589342 -0.211347 0.497 Uiso 1 1 calc R U . . .
 H12H H 0.056124 0.613000 -0.246984 0.497 Uiso 1 1 calc R U . . .
 H12I H 0.149643 0.639479 -0.205942 0.497 Uiso 1 1 calc R U . . .
 C10A C 0.5957(9) 0.5818(6) 0.5238(13) 0.093(10) Uiso 1 1 d DG U . . .
 H10A H 0.637564 0.584897 0.486937 0.140 Uiso 1 1 calc R U . . .
 H10B H 0.603950 0.552774 0.538828 0.140 Uiso 1 1 calc R U . . .
 H10C H 0.627923 0.601392 0.554880 0.140 Uiso 1 1 calc R U . . .
 C7A C 0.4668(9) 0.5917(3) 0.5093(10) 0.047(7) Uiso 1 1 d DG U . . .
 C8A C 0.4478(16) 0.6265(6) 0.4615(11) 0.074(9) Uiso 1 1 d DG U . . .
 H8AA H 0.486813 0.652426 0.476080 0.112 Uiso 1 1 calc R U . . .
 H8AB H 0.364550 0.631944 0.454077 0.112 Uiso 1 1 calc R U . . .
 H8AC H 0.479889 0.617495 0.423625 0.112 Uiso 1 1 calc R U . . .
 C3A C 0.4128(16) 0.6060(6) 0.5681(10) 0.062(8) Uiso 1 1 d DG U . . .
 C9A C 0.4036(15) 0.5520(4) 0.4843(13) 0.082(9) Uiso 1 1 d DG U . . .
 H9AA H 0.434076 0.544096 0.445571 0.123 Uiso 1 1 calc R U . . .
 H9AB H 0.320413 0.557836 0.478130 0.123 Uiso 1 1 calc R U . . .
 H9AC H 0.416220 0.528790 0.513341 0.123 Uiso 1 1 calc R U . . .
 C14A C 0.587(6) 0.5746(16) 0.739(2) 0.124(12) Uiso 0.29(3) 1 d DG U P D 1
 H14A H 0.538767 0.549247 0.735487 0.186 Uiso 0.29(3) 1 calc R U P D 1
 H14B H 0.636039 0.576176 0.704612 0.186 Uiso 0.29(3) 1 calc R U P D 1
 H14C H 0.636566 0.573379 0.776960 0.186 Uiso 0.29(3) 1 calc R U P D 1
 C11A C 0.5099(19) 0.6137(6) 0.7396(11) 0.067(8) Uiso 1 1 d DG U . . .
 C13A C 0.580(6) 0.6544(14) 0.745(3) 0.124(12) Uiso 0.29(3) 1 d DG U P D 1
 H13A H 0.527694 0.678632 0.745400 0.186 Uiso 0.29(3) 1 calc R U P D 1
 H13B H 0.629648 0.653959 0.783133 0.186 Uiso 0.29(3) 1 calc R U P D 1
 H13C H 0.629121 0.656755 0.710785 0.186 Uiso 0.29(3) 1 calc R U P D 1
 C12A C 0.433(4) 0.611(3) 0.7943(11) 0.124(12) Uiso 0.29(3) 1 d DG U P D 1
 H12A H 0.387154 0.585218 0.791648 0.186 Uiso 0.29(3) 1 calc R U P D 1
 H12B H 0.482864 0.611088 0.832135 0.186 Uiso 0.29(3) 1 calc R U P D 1
 H12C H 0.381408 0.635666 0.793879 0.186 Uiso 0.29(3) 1 calc R U P D 1
 C5A C 0.4320(17) 0.6157(7) 0.6798(11) 0.076(9) Uiso 1 1 d DG U . . .
 C13C C 0.636(3) 0.6109(14) 0.726(4) 0.124(12) Uiso 0.71(3) 1 d D . P D 2
 H13D H 0.662616 0.581539 0.730429 0.186 Uiso 0.71(3) 1 calc R U P D 2
 H13E H 0.682823 0.628714 0.754822 0.186 Uiso 0.71(3) 1 calc R U P D 2
 H13F H 0.645693 0.620569 0.684689 0.186 Uiso 0.71(3) 1 calc R U P D 2
 C14C C 0.484(4) 0.5782(12) 0.783(2) 0.124(12) Uiso 0.71(3) 1 d D . P D 2
 H14D H 0.483780 0.551083 0.761887 0.186 Uiso 0.71(3) 1 calc R U P D 2
 H14E H 0.407172 0.582838 0.798855 0.186 Uiso 0.71(3) 1 calc R U P D 2
 H14F H 0.542798 0.577789 0.817200 0.186 Uiso 0.71(3) 1 calc R U P D 2
 C12C C 0.494(4) 0.6551(11) 0.774(3) 0.124(12) Uiso 0.71(3) 1 d D . P D 2
 H12D H 0.427447 0.652632 0.798719 0.186 Uiso 0.71(3) 1 calc R U P D 2
 H12E H 0.480125 0.678130 0.744422 0.186 Uiso 0.71(3) 1 calc R U P D 2
 H12F H 0.564034 0.661152 0.799712 0.186 Uiso 0.71(3) 1 calc R U P D 2
 P2 P -0.2572(14) 0.7378(4) 0.3081(16) 0.075(4) Uiso 0.477(13) 1 d DG U P C 2
 F3 F -0.220(2) 0.7851(6) 0.287(2) 0.156(6) Uiso 0.477(13) 1 d DG U P C 2
 F4 F -0.174(2) 0.7176(9) 0.2581(19) 0.156(6) Uiso 0.477(13) 1 d DG U P C 2
 F5 F -0.294(2) 0.6907(5) 0.329(2) 0.156(6) Uiso 0.477(13) 1 d DG U P C 2
 F6 F -0.340(2) 0.7582(9) 0.3581(18) 0.156(6) Uiso 0.477(13) 1 d DG U P C 2
 F7 F -0.147(2) 0.7374(10) 0.3599(19) 0.156(6) Uiso 0.477(13) 1 d DG U P C 2
 F8 F -0.367(2) 0.7384(10) 0.2564(17) 0.156(6) Uiso 0.477(13) 1 d DG U P C 2

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Co1A O2A 1.992(18) . ?
 Co1A O1A 2.08(3) . ?
 Co1A N4A 2.16(3) . ?
 Co1A N2A 2.066(16) . ?
 Co1A N1A 2.094(13) . ?
 Co1A N3A 2.119(13) . ?
 Co1B O2B 1.930(18) . ?
 Co1B O1B 2.20(3) . ?
 Co1B N4B 2.11(4) . ?
 Co1B N1B 2.059(13) . ?
 Co1B N3B 2.048(13) . ?
 Co1B N2B 2.016(14) . ?
 O2B C2B 1.37(3) . ?
 O2A C2A 1.32(3) . ?
 O1B C1B 1.40(2) . ?
 O1A C1A 1.40(2) . ?
 N4A C15A 1.436(17) . ?
 N4A C22A 1.551(16) . ?
 N4A C29A 1.453(17) . ?
 C1A C6A 1.383(16) . ?
 C1A C2A 1.388(14) . ?
 N4B C15B 1.457(16) . ?
 N4B C29B 1.446(17) . ?
 N4B C22B 1.525(16) . ?
 C6B H6B 0.9300 . ?
 C6B C1B 1.393(18) . ?
 C6B C5B 1.404(12) . ?
 C6A H6A 0.9300 . ?
 C6A C5A 1.398(12) . ?
 C1B C2B 1.393(15) . ?
 C2B C3B 1.405(12) . ?
 C2A C3A 1.405(12) . ?
 C4B H4B 0.9300 . ?
 C4B C3B 1.380(11) . ?
 C4B C5B 1.379(12) . ?
 C4A H4A 0.9300 . ?
 C4A C3A 1.380(11) . ?
 C4A C5A 1.379(12) . ?
 C15A H15A 0.9700 . ?
 C15A H15B 0.9700 . ?
 C15A C16A 1.500(18) . ?
 C22A H22A 0.9700 . ?
 C22A H22B 0.9700 . ?
 C22A C23A 1.485(19) . ?
 C15B H15C 0.9700 . ?
 C15B H15D 0.9700 . ?
 C15B C16B 1.518(18) . ?
 C29B H29C 0.9700 . ?
 C29B H29D 0.9700 . ?
 C29B C30B 1.523(19) . ?
 C28A H28A 0.9600 . ?
 C28A H28B 0.9600 . ?
 C28A H28C 0.9600 . ?
 C28A C27A 1.43(2) . ?
 C22B H22C 0.9700 . ?
 C22B H22D 0.9700 . ?
 C22B C23B 1.468(19) . ?
 C29A H29A 0.9700 . ?
 C29A H29B 0.9700 . ?
 C29A C30A 1.532(18) . ?
 C28B H28D 0.9600 . ?
 C28B H28E 0.9600 . ?
 C28B H28F 0.9600 . ?
 C28B C27B 1.43(2) . ?
 C21A H21A 0.9600 . ?
 C21A H21B 0.9600 . ?
 C21A H21C 0.9600 . ?
 C21A C20A 1.43(2) . ?
 C21B H21D 0.9600 . ?
 C21B H21E 0.9600 . ?
 C21B H21F 0.9600 . ?
 C21B C20B 1.42(2) . ?
 P1B F4B 1.5888 . ?
 P1B F1B 1.5737 . ?
 P1B F2B 1.5848 . ?
 P1B F3B 1.5762 . ?
 P1B F5B 1.6068 . ?
 P1B F6B 1.6073 . ?
 P1C F5C 1.5182 . ?
 P1C F1C 1.5014 . ?
 P1C F4C 1.5474 . ?
 P1C F6C 1.5320 . ?
 P1C F3C 1.5258 . ?
 P1C F2C 1.5396 . ?
 C34A H34A 0.9600 . ?
 C34A H34B 0.9600 . ?
 C34A H34C 0.9600 . ?
 C34A C33A 1.43(2) . ?
 C35B H35A 0.9600 . ?
 C35B H35B 0.9600 . ?
 C35B H35C 0.9600 . ?
 C35B C34B 1.43(2) . ?
 N1B C16B 1.3040 . ?
 N1B C20B 1.3016 . ?
 C16B C17B 1.3414 . ?
 C17B H17B 0.9300 . ?
 C17B C18B 1.3358 . ?
 C18B H18B 0.9300 . ?
 C18B C19B 1.3418 . ?
 C19B H19B 0.9300 . ?
 C19B C20B 1.3437 . ?
 N3B C30B 1.3054 . ?
 N3B C34B 1.3015 . ?
 C30B C31B 1.3387 . ?
 C31B H31B 0.9300 . ?
 C31B C32B 1.3345 . ?
 C32B H32B 0.9300 . ?
 C32B C33B 1.3424 . ?
 C33B H33B 0.9300 . ?
 C33B C34B 1.3423 . ?
 C34B H34D 0.9300 . ?
 N2B C23B 1.3039 . ?
 N2B C27B 1.3071 . ?
 C23B C24B 1.3425 . ?
 C24B H24B 0.9300 . ?
 C24B C25B 1.3397 . ?
 C25B H25B 0.9300 . ?
 C25B C26B 1.3425 . ?
 C26B H26B 0.9300 . ?
 C26B C27B 1.3468 . ?
 C27B H27B 0.9300 . ?
 N2A C23A 1.3041 . ?
 N2A C27A 1.3061 . ?
 C23A C24A 1.3438 . ?
 C24A H24A 0.9300 . ?
 C24A C25A 1.3408 . ?
 C25A H25A 0.9300 . ?
 C25A C26A 1.3405 . ?
 C26A H26A 0.9300 . ?
 C26A C27A 1.3476 . ?
 C27A H27A 0.9300 . ?
 N1A C20A 1.2954 . ?
 N1A C16A 1.3116 . ?
 C20A C19A 1.3415 . ?
 C19A H19A 0.9300 . ?
 C19A C18A 1.3469 . ?
 C18A H18A 0.9300 . ?
 C18A C17A 1.3316 . ?
 C17A H17A 0.9300 . ?
 C17A C16A 1.3469 . ?
 N3A C30A 1.3056 . ?
 N3A C33A 1.3010 . ?
 C30A C31A 1.3388 . ?
 C31A H31A 0.9300 . ?
 C31A C32A 1.3343 . ?
 C32A H32A 0.9300 . ?
 C32A C1I 1.3429 . ?
 C1I H1I 0.9300 . ?
 C1I C33A 1.3430 . ?
 C33A H33A 0.9300 . ?
 C3B C7B 1.5092 . ?
 C7B C8B 1.5048 . ?
 C7B C9B 1.5061 . ?
 C7B C10B 1.5098 . ?
 C8B H8BA 0.9600 . ?
 C8B H8BB 0.9600 . ?
 C8B H8BC 0.9600 . ?
 C9B H9BA 0.9600 . ?
 C9B H9BB 0.9600 . ?
 C9B H9BC 0.9600 . ?
 C10B H10D 0.9600 . ?
 C10B H10E 0.9600 . ?
 C10B H10F 0.9600 . ?
 C5B C11B 1.5126 . ?
 C11B C13B 1.4972 . ?
 C11B C14B 1.5019 . ?
 C11B C12B 1.5153 . ?
 C13B H13G 0.9600 . ?
 C13B H13H 0.9600 . ?
 C13B H13I 0.9600 . ?
 C14B H14G 0.9600 . ?
 C14B H14H 0.9600 . ?
 C14B H14I 0.9600 . ?
 C12B H12G 0.9600 . ?
 C12B H12H 0.9600 . ?
 C12B H12I 0.9600 . ?
 C10A H10A 0.9600 . ?
 C10A H10B 0.9600 . ?
 C10A H10C 0.9600 . ?
 C10A C7A 1.5041 . ?
 C7A C8A 1.5020 . ?
 C7A C3A 1.5152 . ?
 C7A C9A 1.5068 . ?
 C8A H8AA 0.9600 . ?
 C8A H8AB 0.9600 . ?
 C8A H8AC 0.9600 . ?
 C9A H9AA 0.9600 . ?
 C9A H9AB 0.9600 . ?
 C9A H9AC 0.9600 . ?
 C14A H14A 0.9600 . ?
 C14A H14B 0.9600 . ?
 C14A H14C 0.9600 . ?
 C14A C11A 1.4963 . ?
 C11A C13A 1.4952 . ?
 C11A C12A 1.5158 . ?
 C11A C5A 1.5180 . ?
 C11A C13C 1.484(15) . ?
 C11A C14C 1.495(16) . ?
 C11A C12C 1.499(16) . ?
 C13A H13A 0.9600 . ?
 C13A H13B 0.9600 . ?
 C13A H13C 0.9600 . ?
 C12A H12A 0.9600 . ?
 C12A H12B 0.9600 . ?
 C12A H12C 0.9600 . ?
 C13C H13D 0.9600 . ?
 C13C H13E 0.9600 . ?
 C13C H13F 0.9600 . ?
 C14C H14D 0.9600 . ?
 C14C H14E 0.9600 . ?
 C14C H14F 0.9600 . ?
 C12C H12D 0.9600 . ?
 C12C H12E 0.9600 . ?
 C12C H12F 0.9600 . ?
 P2 F3 1.5988 . ?
 P2 F4 1.6066 . ?
 P2 F5 1.5964 . ?
 P2 F6 1.6065 . ?
 P2 F7 1.6165 . ?
 P2 F8 1.6160 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O2A Co1A O1A 86.7(11) . . ?
 O2A Co1A N4A 86.6(10) . . ?
 O2A Co1A N2A 173.6(11) . . ?
 O2A Co1A N1A 91.7(6) . . ?
 O2A Co1A N3A 91.4(6) . . ?
 O1A Co1A N4A 172.2(8) . . ?
 O1A Co1A N1A 104.8(9) . . ?
 O1A Co1A N3A 96.9(9) . . ?
 N2A Co1A O1A 98.2(11) . . ?
 N2A Co1A N4A 88.2(9) . . ?
 N2A Co1A N1A 91.0(5) . . ?
 N2A Co1A N3A 84.0(5) . . ?
 N1A Co1A N4A 79.2(9) . . ?
 N1A Co1A N3A 158.2(11) . . ?
 N3A Co1A N4A 79.4(9) . . ?
 O2B Co1B O1B 88.3(11) . . ?
 O2B Co1B N4B 87.2(11) . . ?
 O2B Co1B N1B 92.8(6) . . ?
 O2B Co1B N3B 92.3(6) . . ?
 O2B Co1B N2B 172.0(13) . . ?
 N4B Co1B O1B 174.1(7) . . ?
 N1B Co1B O1B 100.9(9) . . ?
 N1B Co1B N4B 83.1(9) . . ?
 N3B Co1B O1B 93.7(9) . . ?
 N3B Co1B N4B 82.7(9) . . ?
 N3B Co1B N1B 164.7(10) . . ?
 N2B Co1B O1B 99.0(10) . . ?
 N2B Co1B N4B 85.3(10) . . ?
 N2B Co1B N1B 88.7(5) . . ?
 N2B Co1B N3B 84.3(5) . . ?
 C2B O2B Co1B 110(2) . . ?
 C2A O2A Co1A 111(2) . . ?
 C1B O1B Co1B 94.9(19) . . ?
 C1A O1A Co1A 100(2) . . ?
 C15A N4A Co1A 103.9(17) . . ?
 C15A N4A C22A 112.9(13) . . ?
 C15A N4A C29A 119.6(16) . . ?
 C22A N4A Co1A 99.0(19) . . ?
 C29A N4A Co1A 106.2(16) . . ?
 C29A N4A C22A 112.3(13) . . ?
 C6A C1A O1A 110(2) . . ?
 C6A C1A C2A 122.5(12) . . ?
 C2A C1A O1A 127(2) . . ?
 C15B N4B Co1B 97.2(19) . . ?
 C15B N4B C22B 113.9(12) . . ?
 C29B N4B Co1B 101.1(18) . . ?
 C29B N4B C15B 121.0(16) . . ?
 C29B N4B C22B 115.3(14) . . ?
 C22B N4B Co1B 103(2) . . ?
 C1B C6B H6B 121.3 . . ?
 C1B C6B C5B 117.3(16) . . ?
 C5B C6B H6B 121.3 . . ?
 C1A C6A H6A 121.1 . . ?
 C1A C6A C5A 117.9(13) . . ?
 C5A C6A H6A 121.1 . . ?
 C6B C1B O1B 108(2) . . ?
 C2B C1B O1B 130(2) . . ?
 C2B C1B C6B 122.4(15) . . ?
 O2B C2B C1B 116(2) . . ?
 O2B C2B C3B 125(2) . . ?
 C1B C2B C3B 119.1(16) . . ?
 O2A C2A C1A 115.0(19) . . ?
 O2A C2A C3A 125(2) . . ?
 C1A C2A C3A 119.7(13) . . ?
 C3B C4B H4B 118.9 . . ?
 C5B C4B H4B 118.9 . . ?
 C5B C4B C3B 122.2(13) . . ?
 C3A C4A H4A 118.3 . . ?
 C5A C4A H4A 118.3 . . ?
 C5A C4A C3A 123.4(12) . . ?
 N4A C15A H15A 109.6 . . ?
 N4A C15A H15B 109.6 . . ?
 N4A C15A C16A 110.1(18) . . ?
 H15A C15A H15B 108.2 . . ?
 C16A C15A H15A 109.6 . . ?
 C16A C15A H15B 109.6 . . ?
 N4A C22A H22A 107.2 . . ?
 N4A C22A H22B 107.2 . . ?
 H22A C22A H22B 106.9 . . ?
 C23A C22A N4A 120(2) . . ?
 C23A C22A H22A 107.2 . . ?
 C23A C22A H22B 107.2 . . ?
 N4B C15B H15C 108.9 . . ?
 N4B C15B H15D 108.9 . . ?
 N4B C15B C16B 113.2(19) . . ?
 H15C C15B H15D 107.7 . . ?
 C16B C15B H15C 108.9 . . ?
 C16B C15B H15D 108.9 . . ?
 N4B C29B H29C 109.2 . . ?
 N4B C29B H29D 109.2 . . ?
 N4B C29B C30B 111.9(19) . . ?
 H29C C29B H29D 107.9 . . ?
 C30B C29B H29C 109.2 . . ?
 C30B C29B H29D 109.2 . . ?
 H28A C28A H28B 109.5 . . ?
 H28A C28A H28C 109.5 . . ?
 H28B C28A H28C 109.5 . . ?
 C27A C28A H28A 109.5 . . ?
 C27A C28A H28B 109.5 . . ?
 C27A C28A H28C 109.5 . . ?
 N4B C22B H22C 108.1 . . ?
 N4B C22B H22D 108.1 . . ?
 H22C C22B H22D 107.3 . . ?
 C23B C22B N4B 117(2) . . ?
 C23B C22B H22C 108.1 . . ?
 C23B C22B H22D 108.1 . . ?
 N4A C29A H29A 109.6 . . ?
 N4A C29A H29B 109.6 . . ?
 N4A C29A C30A 110.2(18) . . ?
 H29A C29A H29B 108.1 . . ?
 C30A C29A H29A 109.6 . . ?
 C30A C29A H29B 109.6 . . ?
 H28D C28B H28E 109.5 . . ?
 H28D C28B H28F 109.5 . . ?
 H28E C28B H28F 109.5 . . ?
 C27B C28B H28D 109.5 . . ?
 C27B C28B H28E 109.5 . . ?
 C27B C28B H28F 109.5 . . ?
 H21A C21A H21B 109.5 . . ?
 H21A C21A H21C 109.5 . . ?
 H21B C21A H21C 109.5 . . ?
 C20A C21A H21A 109.5 . . ?
 C20A C21A H21B 109.5 . . ?
 C20A C21A H21C 109.5 . . ?
 H21D C21B H21E 109.5 . . ?
 H21D C21B H21F 109.5 . . ?
 H21E C21B H21F 109.5 . . ?
 C20B C21B H21D 109.5 . . ?
 C20B C21B H21E 109.5 . . ?
 C20B C21B H21F 109.5 . . ?
 F4B P1B F5B 90.7 . . ?
 F4B P1B F6B 89.4 . . ?
 F1B P1B F4B 90.3 . . ?
 F1B P1B F2B 89.9 . . ?
 F1B P1B F3B 179.93(13) . . ?
 F1B P1B F5B 90.7 . . ?
 F1B P1B F6B 89.3 . . ?
 F2B P1B F4B 179.75(9) . . ?
 F2B P1B F5B 89.5 . . ?
 F2B P1B F6B 90.4 . . ?
 F3B P1B F4B 89.7 . . ?
 F3B P1B F2B 90.1 . . ?
 F3B P1B F5B 89.3 . . ?
 F3B P1B F6B 90.7 . . ?
 F5B P1B F6B 179.88(8) . . ?
 F5C P1C F4C 89.2 . . ?
 F5C P1C F6C 176.3 . . ?
 F5C P1C F3C 89.3 . . ?
 F5C P1C F2C 91.0 . . ?
 F1C P1C F5C 90.0 . . ?
 F1C P1C F4C 95.1 . . ?
 F1C P1C F6C 93.0 . . ?
 F1C P1C F3C 179.25(6) . . ?
 F1C P1C F2C 88.5 . . ?
 F6C P1C F4C 92.7 . . ?
 F6C P1C F2C 86.9 . . ?
 F3C P1C F4C 85.1 . . ?
 F3C P1C F6C 87.7 . . ?
 F3C P1C F2C 91.3 . . ?
 F2C P1C F4C 176.5 . . ?
 H34A C34A H34B 109.5 . . ?
 H34A C34A H34C 109.5 . . ?
 H34B C34A H34C 109.5 . . ?
 C33A C34A H34A 109.5 . . ?
 C33A C34A H34B 109.5 . . ?
 C33A C34A H34C 109.5 . . ?
 H35A C35B H35B 109.5 . . ?
 H35A C35B H35C 109.5 . . ?
 H35B C35B H35C 109.5 . . ?
 C34B C35B H35A 109.5 . . ?
 C34B C35B H35B 109.5 . . ?
 C34B C35B H35C 109.5 . . ?
 C16B N1B Co1B 110.8(14) . . ?
 C20B N1B Co1B 132.6(14) . . ?
 C20B N1B C16B 116.4 . . ?
 N1B C16B C15B 114.0(18) . . ?
 N1B C16B C17B 124.5 . . ?
 C17B C16B C15B 121.5(18) . . ?
 C16B C17B H17B 121.1 . . ?
 C18B C17B C16B 117.9 . . ?
 C18B C17B H17B 121.1 . . ?
 C17B C18B H18B 120.5 . . ?
 C17B C18B C19B 119.1 . . ?
 C19B C18B H18B 120.5 . . ?
 C18B C19B H19B 120.5 . . ?
 C18B C19B C20B 119.1 . . ?
 C20B C19B H19B 120.5 . . ?
 N1B C20B C21B 123(2) . . ?
 N1B C20B C19B 123.0 . . ?
 C19B C20B C21B 114(2) . . ?
 C30B N3B Co1B 112.9(13) . . ?
 C34B N3B Co1B 129.3(13) . . ?
 C34B N3B C30B 116.5 . . ?
 N3B C30B C29B 112.5(18) . . ?
 N3B C30B C31B 124.6 . . ?
 C31B C30B C29B 122.6(18) . . ?
 C30B C31B H31B 121.1 . . ?
 C32B C31B C30B 117.8 . . ?
 C32B C31B H31B 121.1 . . ?
 C31B C32B H32B 120.4 . . ?
 C31B C32B C33B 119.1 . . ?
 C33B C32B H32B 120.4 . . ?
 C32B C33B H33B 120.4 . . ?
 C34B C33B C32B 119.2 . . ?
 C34B C33B H33B 120.4 . . ?
 N3B C34B C35B 133(3) . . ?
 N3B C34B C33B 122.8 . . ?
 N3B C34B H34D 118.6 . . ?
 C33B C34B C35B 101(3) . . ?
 C33B C34B H34D 118.6 . . ?
 C23B N2B Co1B 114.1(15) . . ?
 C23B N2B C27B 116.1 . . ?
 C27B N2B Co1B 128.9(14) . . ?
 N2B C23B C22B 117.0(17) . . ?
 N2B C23B C24B 124.6 . . ?
 C24B C23B C22B 118.2(17) . . ?
 C23B C24B H24B 121.0 . . ?
 C25B C24B C23B 118.0 . . ?
 C25B C24B H24B 121.0 . . ?
 C24B C25B H25B 120.5 . . ?
 C24B C25B C26B 119.0 . . ?
 C26B C25B H25B 120.5 . . ?
 C25B C26B H26B 120.5 . . ?
 C25B C26B C27B 119.0 . . ?
 C27B C26B H26B 120.5 . . ?
 N2B C27B C28B 123(3) . . ?
 N2B C27B C26B 123.3 . . ?
 N2B C27B H27B 118.4 . . ?
 C26B C27B C28B 113(3) . . ?
 C26B C27B H27B 118.4 . . ?
 C23A N2A Co1A 110.7(15) . . ?
 C23A N2A C27A 116.4 . . ?
 C27A N2A Co1A 132.3(15) . . ?
 N2A C23A C22A 119.2(17) . . ?
 N2A C23A C24A 124.3 . . ?
 C24A C23A C22A 116.3(17) . . ?
 C23A C24A H24A 120.9 . . ?
 C25A C24A C23A 118.1 . . ?
 C25A C24A H24A 120.9 . . ?
 C24A C25A H25A 120.5 . . ?
 C26A C25A C24A 119.0 . . ?
 C26A C25A H25A 120.5 . . ?
 C25A C26A H26A 120.5 . . ?
 C25A C26A C27A 119.0 . . ?
 C27A C26A H26A 120.5 . . ?
 N2A C27A C28A 120(3) . . ?
 N2A C27A C26A 123.2 . . ?
 N2A C27A H27A 118.4 . . ?
 C26A C27A C28A 116(3) . . ?
 C26A C27A H27A 118.4 . . ?
 C20A N1A Co1A 129.8(14) . . ?
 C20A N1A C16A 116.3 . . ?
 C16A N1A Co1A 112.6(14) . . ?
 N1A C20A C21A 117(2) . . ?
 N1A C20A C19A 123.9 . . ?
 C19A C20A C21A 119(2) . . ?
 C20A C19A H19A 120.7 . . ?
 C20A C19A C18A 118.6 . . ?
 C18A C19A H19A 120.7 . . ?
 C19A C18A H18A 120.5 . . ?
 C17A C18A C19A 119.0 . . ?
 C17A C18A H18A 120.5 . . ?
 C18A C17A H17A 120.8 . . ?
 C18A C17A C16A 118.4 . . ?
 C16A C17A H17A 120.8 . . ?
 N1A C16A C15A 116.9(18) . . ?
 N1A C16A C17A 123.7 . . ?
 C17A C16A C15A 119.3(18) . . ?
 C30A N3A Co1A 114.2(13) . . ?
 C33A N3A Co1A 128.4(13) . . ?
 C33A N3A C30A 116.5 . . ?
 N3A C30A C29A 116.0(18) . . ?
 N3A C30A C31A 124.6 . . ?
 C31A C30A C29A 119.4(17) . . ?
 C30A C31A H31A 121.1 . . ?
 C32A C31A C30A 117.8 . . ?
 C32A C31A H31A 121.1 . . ?
 C31A C32A H32A 120.4 . . ?
 C31A C32A C1I 119.1 . . ?
 C1I C32A H32A 120.4 . . ?
 C32A C1I H1I 120.4 . . ?
 C32A C1I C33A 119.1 . . ?
 C33A C1I H1I 120.4 . . ?
 N3A C33A C34A 118(3) . . ?
 N3A C33A C1I 122.9 . . ?
 N3A C33A H33A 118.6 . . ?
 C1I C33A C34A 119(3) . . ?
 C1I C33A H33A 118.6 . . ?
 C2B C3B C7B 120.8(15) . . ?
 C4B C3B C2B 118.0(12) . . ?
 C4B C3B C7B 120.8(14) . . ?
 C3B C7B C10B 109.1 . . ?
 C8B C7B C3B 113.0 . . ?
 C8B C7B C9B 107.3 . . ?
 C8B C7B C10B 108.1 . . ?
 C9B C7B C3B 109.6 . . ?
 C9B C7B C10B 109.7 . . ?
 C7B C8B H8BA 109.5 . . ?
 C7B C8B H8BB 109.5 . . ?
 C7B C8B H8BC 109.5 . . ?
 H8BA C8B H8BB 109.5 . . ?
 H8BA C8B H8BC 109.5 . . ?
 H8BB C8B H8BC 109.5 . . ?
 C7B C9B H9BA 109.5 . . ?
 C7B C9B H9BB 109.5 . . ?
 C7B C9B H9BC 109.5 . . ?
 H9BA C9B H9BB 109.5 . . ?
 H9BA C9B H9BC 109.5 . . ?
 H9BB C9B H9BC 109.5 . . ?
 C7B C10B H10D 109.5 . . ?
 C7B C10B H10E 109.5 . . ?
 C7B C10B H10F 109.5 . . ?
 H10D C10B H10E 109.5 . . ?
 H10D C10B H10F 109.5 . . ?
 H10E C10B H10F 109.5 . . ?
 C6B C5B C11B 120.7(16) . . ?
 C4B C5B C6B 120.1(13) . . ?
 C4B C5B C11B 118.7(16) . . ?
 C5B C11B C12B 109.8 . . ?
 C13B C11B C5B 112.3 . . ?
 C13B C11B C14B 107.7 . . ?
 C13B C11B C12B 108.2 . . ?
 C14B C11B C5B 109.6 . . ?
 C14B C11B C12B 109.2 . . ?
 C11B C13B H13G 109.5 . . ?
 C11B C13B H13H 109.5 . . ?
 C11B C13B H13I 109.5 . . ?
 H13G C13B H13H 109.5 . . ?
 H13G C13B H13I 109.5 . . ?
 H13H C13B H13I 109.5 . . ?
 C11B C14B H14G 109.5 . . ?
 C11B C14B H14H 109.5 . . ?
 C11B C14B H14I 109.5 . . ?
 H14G C14B H14H 109.5 . . ?
 H14G C14B H14I 109.5 . . ?
 H14H C14B H14I 109.5 . . ?
 C11B C12B H12G 109.5 . . ?
 C11B C12B H12H 109.5 . . ?
 C11B C12B H12I 109.5 . . ?
 H12G C12B H12H 109.5 . . ?
 H12G C12B H12I 109.5 . . ?
 H12H C12B H12I 109.5 . . ?
 H10A C10A H10B 109.5 . . ?
 H10A C10A H10C 109.5 . . ?
 H10B C10A H10C 109.5 . . ?
 C7A C10A H10A 109.5 . . ?
 C7A C10A H10B 109.5 . . ?
 C7A C10A H10C 109.5 . . ?
 C10A C7A C3A 109.1 . . ?
 C10A C7A C9A 109.7 . . ?
 C8A C7A C10A 112.5 . . ?
 C8A C7A C3A 108.8 . . ?
 C8A C7A C9A 107.4 . . ?
 C9A C7A C3A 109.4 . . ?
 C7A C8A H8AA 109.5 . . ?
 C7A C8A H8AB 109.5 . . ?
 C7A C8A H8AC 109.5 . . ?
 H8AA C8A H8AB 109.5 . . ?
 H8AA C8A H8AC 109.5 . . ?
 H8AB C8A H8AC 109.5 . . ?
 C2A C3A C7A 121.7(14) . . ?
 C4A C3A C2A 117.2(12) . . ?
 C4A C3A C7A 120.9(13) . . ?
 C7A C9A H9AA 109.5 . . ?
 C7A C9A H9AB 109.5 . . ?
 C7A C9A H9AC 109.5 . . ?
 H9AA C9A H9AB 109.5 . . ?
 H9AA C9A H9AC 109.5 . . ?
 H9AB C9A H9AC 109.5 . . ?
 H14A C14A H14B 109.5 . . ?
 H14A C14A H14C 109.5 . . ?
 H14B C14A H14C 109.5 . . ?
 C11A C14A H14A 109.5 . . ?
 C11A C14A H14B 109.5 . . ?
 C11A C14A H14C 109.5 . . ?
 C14A C11A C12A 109.3 . . ?
 C14A C11A C5A 109.4 . . ?
 C13A C11A C14A 112.0 . . ?
 C13A C11A C12A 108.1 . . ?
 C13A C11A C5A 108.1 . . ?
 C12A C11A C5A 109.8 . . ?
 C13C C11A C5A 110(3) . . ?
 C13C C11A C14C 108(2) . . ?
 C13C C11A C12C 107(2) . . ?
 C14C C11A C5A 116(3) . . ?
 C14C C11A C12C 107(2) . . ?
 C12C C11A C5A 108(3) . . ?
 C11A C13A H13A 109.5 . . ?
 C11A C13A H13B 109.5 . . ?
 C11A C13A H13C 109.5 . . ?
 H13A C13A H13B 109.5 . . ?
 H13A C13A H13C 109.5 . . ?
 H13B C13A H13C 109.5 . . ?
 C11A C12A H12A 109.5 . . ?
 C11A C12A H12B 109.5 . . ?
 C11A C12A H12C 109.5 . . ?
 H12A C12A H12B 109.5 . . ?
 H12A C12A H12C 109.5 . . ?
 H12B C12A H12C 109.5 . . ?
 C6A C5A C11A 120.4(17) . . ?
 C4A C5A C6A 119.4(13) . . ?
 C4A C5A C11A 120.1(17) . . ?
 C11A C13C H13D 109.5 . . ?
 C11A C13C H13E 109.5 . . ?
 C11A C13C H13F 109.5 . . ?
 H13D C13C H13E 109.5 . . ?
 H13D C13C H13F 109.5 . . ?
 H13E C13C H13F 109.5 . . ?
 C11A C14C H14D 109.5 . . ?
 C11A C14C H14E 109.5 . . ?
 C11A C14C H14F 109.5 . . ?
 H14D C14C H14E 109.5 . . ?
 H14D C14C H14F 109.5 . . ?
 H14E C14C H14F 109.5 . . ?
 C11A C12C H12D 109.5 . . ?
 C11A C12C H12E 109.5 . . ?
 C11A C12C H12F 109.5 . . ?
 H12D C12C H12E 109.5 . . ?
 H12D C12C H12F 109.5 . . ?
 H12E C12C H12F 109.5 . . ?
 F3 P2 F4 89.6 . . ?
 F3 P2 F6 90.3 . . ?
 F3 P2 F7 90.1 . . ?
 F3 P2 F8 89.9 . . ?
 F4 P2 F7 90.4 . . ?
 F4 P2 F8 89.6 . . ?
 F5 P2 F3 180.0 . . ?
 F5 P2 F4 90.4 . . ?
 F5 P2 F6 89.7 . . ?
 F5 P2 F7 89.9 . . ?
 F5 P2 F8 90.1 . . ?
 F6 P2 F4 179.88(19) . . ?
 F6 P2 F7 89.6 . . ?
 F6 P2 F8 90.4 . . ?
 F8 P2 F7 179.9(2) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Co1A O2A C2A C1A 4.5(16) . . . . ?
 Co1A O2A C2A C3A -174.0(13) . . . . ?
 Co1A O1A C1A C6A 174.3(9) . . . . ?
 Co1A O1A C1A C2A -4.1(16) . . . . ?
 Co1A N4A C15A C16A 43.7(17) . . . . ?
 Co1A N4A C22A C23A 14.4(17) . . . . ?
 Co1A N4A C29A C30A -39.4(18) . . . . ?
 Co1A N2A C23A C22A 11.9(14) . . . . ?
 Co1A N2A C23A C24A -171.9(7) . . . . ?
 Co1A N2A C27A C28A -5(3) . . . . ?
 Co1A N2A C27A C26A 169.2(9) . . . . ?
 Co1A N1A C20A C21A -10.8(17) . . . . ?
 Co1A N1A C20A C19A 166.3(8) . . . . ?
 Co1A N1A C16A C15A 8.1(13) . . . . ?
 Co1A N1A C16A C17A -169.4(7) . . . . ?
 Co1A N3A C30A C29A -13.2(12) . . . . ?
 Co1A N3A C30A C31A 170.3(7) . . . . ?
 Co1A N3A C33A C34A 7(3) . . . . ?
 Co1A N3A C33A C1I -169.3(8) . . . . ?
 Co1B O2B C2B C1B 5.9(18) . . . . ?
 Co1B O2B C2B C3B -179.4(13) . . . . ?
 Co1B O1B C1B C6B 175.6(9) . . . . ?
 Co1B O1B C1B C2B -7.2(16) . . . . ?
 Co1B N4B C15B C16B 48.6(18) . . . . ?
 Co1B N4B C29B C30B -44.6(19) . . . . ?
 Co1B N4B C22B C23B 17.5(16) . . . . ?
 Co1B N1B C16B C15B 5.0(11) . . . . ?
 Co1B N1B C16B C17B -175.4(6) . . . . ?
 Co1B N1B C20B C21B -4.7(19) . . . . ?
 Co1B N1B C20B C19B 173.5(8) . . . . ?
 Co1B N3B C30B C29B -18.6(11) . . . . ?
 Co1B N3B C30B C31B 168.6(7) . . . . ?
 Co1B N3B C34B C35B -10(4) . . . . ?
 Co1B N3B C34B C33B -167.0(8) . . . . ?
 Co1B N2B C23B C22B 14.8(13) . . . . ?
 Co1B N2B C23B C24B -170.6(7) . . . . ?
 Co1B N2B C27B C28B -1(3) . . . . ?
 Co1B N2B C27B C26B 168.3(9) . . . . ?
 O2B C2B C3B C4B 176.5(19) . . . . ?
 O2B C2B C3B C7B 3(2) . . . . ?
 O2A C2A C3A C4A 177.7(18) . . . . ?
 O2A C2A C3A C7A -8(2) . . . . ?
 O1B C1B C2B O2B 2(2) . . . . ?
 O1B C1B C2B C3B -173.1(16) . . . . ?
 O1A C1A C6A C5A -177.6(17) . . . . ?
 O1A C1A C2A O2A 0(2) . . . . ?
 O1A C1A C2A C3A 178.7(16) . . . . ?
 N4A C15A C16A N1A -37(2) . . . . ?
 N4A C15A C16A C17A 140.4(15) . . . . ?
 N4A C22A C23A N2A -20(2) . . . . ?
 N4A C22A C23A C24A 163.9(12) . . . . ?
 N4A C29A C30A N3A 37(2) . . . . ?
 N4A C29A C30A C31A -146.4(14) . . . . ?
 C1A C6A C5A C4A -2(3) . . . . ?
 C1A C6A C5A C11A -178.3(16) . . . . ?
 C1A C2A C3A C4A -1(2) . . . . ?
 C1A C2A C3A C7A 173.8(12) . . . . ?
 N4B C15B C16B N1B -40(2) . . . . ?
 N4B C15B C16B C17B 140.4(16) . . . . ?
 N4B C29B C30B N3B 46(2) . . . . ?
 N4B C29B C30B C31B -141.4(16) . . . . ?
 N4B C22B C23B N2B -22.9(19) . . . . ?
 N4B C22B C23B C24B 162.2(12) . . . . ?
 C6B C1B C2B O2B 178.9(16) . . . . ?
 C6B C1B C2B C3B 3.8(17) . . . . ?
 C6B C5B C11B C13B -106(2) . . . . ?
 C6B C5B C11B C14B 134(2) . . . . ?
 C6B C5B C11B C12B 14(2) . . . . ?
 C6A C1A C2A O2A -178.2(15) . . . . ?
 C6A C1A C2A C3A 0.4(17) . . . . ?
 C1B C6B C5B C4B 4(3) . . . . ?
 C1B C6B C5B C11B 176.0(14) . . . . ?
 C1B C2B C3B C4B -9(2) . . . . ?
 C1B C2B C3B C7B 177.9(12) . . . . ?
 C2B C3B C7B C8B 58.0(14) . . . . ?
 C2B C3B C7B C9B -61.6(14) . . . . ?
 C2B C3B C7B C10B 178.3(14) . . . . ?
 C2A C1A C6A C5A 0.9(17) . . . . ?
 C4B C3B C7B C8B -115.0(18) . . . . ?
 C4B C3B C7B C9B 125.4(18) . . . . ?
 C4B C3B C7B C10B 5.3(18) . . . . ?
 C4B C5B C11B C13B 66(3) . . . . ?
 C4B C5B C11B C14B -53(3) . . . . ?
 C4B C5B C11B C12B -173(3) . . . . ?
 C15A N4A C22A C23A 124(2) . . . . ?
 C15A N4A C29A C30A -156(2) . . . . ?
 C22A N4A C15A C16A -63(3) . . . . ?
 C22A N4A C29A C30A 68(3) . . . . ?
 C22A C23A C24A C25A 177.1(15) . . . . ?
 C15B N4B C29B C30B -150(3) . . . . ?
 C15B N4B C22B C23B 122(3) . . . . ?
 C15B C16B C17B C18B -179.6(13) . . . . ?
 C29B N4B C15B C16B 156(3) . . . . ?
 C29B N4B C22B C23B -92(3) . . . . ?
 C29B C30B C31B C32B -171.3(13) . . . . ?
 C22B N4B C15B C16B -59(3) . . . . ?
 C22B N4B C29B C30B 66(3) . . . . ?
 C22B C23B C24B C25B 175.5(15) . . . . ?
 C29A N4A C15A C16A 162(2) . . . . ?
 C29A N4A C22A C23A -97(3) . . . . ?
 C29A C30A C31A C32A -175.5(14) . . . . ?
 C21A C20A C19A C18A 177.9(18) . . . . ?
 N1B C16B C17B C18B 0.8 . . . . ?
 C16B N1B C20B C21B -179(2) . . . . ?
 C16B N1B C20B C19B -0.9 . . . . ?
 C16B C17B C18B C19B -1.1 . . . . ?
 C17B C18B C19B C20B 0.5 . . . . ?
 C18B C19B C20B C21B 179.0(18) . . . . ?
 C18B C19B C20B N1B 0.6 . . . . ?
 C20B N1B C16B C15B -179.4(12) . . . . ?
 C20B N1B C16B C17B 0.3 . . . . ?
 N3B C30B C31B C32B 0.9 . . . . ?
 C30B N3B C34B C35B 156(4) . . . . ?
 C30B N3B C34B C33B -0.9 . . . . ?
 C30B C31B C32B C33B -1.2 . . . . ?
 C31B C32B C33B C34B 0.6 . . . . ?
 C32B C33B C34B C35B -162(3) . . . . ?
 C32B C33B C34B N3B 0.6 . . . . ?
 C34B N3B C30B C29B 173.1(12) . . . . ?
 C34B N3B C30B C31B 0.2 . . . . ?
 N2B C23B C24B C25B 1.0 . . . . ?
 C23B N2B C27B C28B -170(3) . . . . ?
 C23B N2B C27B C26B -0.7 . . . . ?
 C23B C24B C25B C26B -1.3 . . . . ?
 C24B C25B C26B C27B 0.7 . . . . ?
 C25B C26B C27B C28B 171(3) . . . . ?
 C25B C26B C27B N2B 0.4 . . . . ?
 C27B N2B C23B C22B -174.5(14) . . . . ?
 C27B N2B C23B C24B 0.0 . . . . ?
 N2A C23A C24A C25A 0.8 . . . . ?
 C23A N2A C27A C28A -175(2) . . . . ?
 C23A N2A C27A C26A -0.9 . . . . ?
 C23A C24A C25A C26A -1.2 . . . . ?
 C24A C25A C26A C27A 0.7 . . . . ?
 C25A C26A C27A C28A 175(2) . . . . ?
 C25A C26A C27A N2A 0.5 . . . . ?
 C27A N2A C23A C22A -175.9(15) . . . . ?
 C27A N2A C23A C24A 0.3 . . . . ?
 N1A C20A C19A C18A 0.9 . . . . ?
 C20A N1A C16A C15A 176.6(13) . . . . ?
 C20A N1A C16A C17A -0.9 . . . . ?
 C20A C19A C18A C17A -1.2 . . . . ?
 C19A C18A C17A C16A 0.6 . . . . ?
 C18A C17A C16A C15A -176.9(13) . . . . ?
 C18A C17A C16A N1A 0.5 . . . . ?
 C16A N1A C20A C21A -176.9(18) . . . . ?
 C16A N1A C20A C19A 0.2 . . . . ?
 N3A C30A C31A C32A 0.8 . . . . ?
 C30A N3A C33A C34A 176(3) . . . . ?
 C30A N3A C33A C1I -0.8 . . . . ?
 C30A C31A C32A C1I -1.2 . . . . ?
 C31A C32A C1I C33A 0.6 . . . . ?
 C32A C1I C33A C34A -176(3) . . . . ?
 C32A C1I C33A N3A 0.5 . . . . ?
 C33A N3A C30A C29A 176.7(13) . . . . ?
 C33A N3A C30A C31A 0.2 . . . . ?
 C3B C4B C5B C6B -10(3) . . . . ?
 C3B C4B C5B C11B 178.2(17) . . . . ?
 C5B C6B C1B O1B 176.3(16) . . . . ?
 C5B C6B C1B C2B -1.2(17) . . . . ?
 C5B C4B C3B C2B 12(3) . . . . ?
 C5B C4B C3B C7B -174.9(17) . . . . ?
 C10A C7A C3A C2A -177.7(14) . . . . ?
 C10A C7A C3A C4A -3.4(18) . . . . ?
 C8A C7A C3A C2A 59.3(14) . . . . ?
 C8A C7A C3A C4A -126.3(18) . . . . ?
 C3A C4A C5A C6A 2(4) . . . . ?
 C3A C4A C5A C11A 178.0(18) . . . . ?
 C9A C7A C3A C2A -57.7(14) . . . . ?
 C9A C7A C3A C4A 116.7(18) . . . . ?
 C14A C11A C5A C6A 134(4) . . . . ?
 C14A C11A C5A C4A -42(4) . . . . ?
 C13A C11A C5A C6A -103(4) . . . . ?
 C13A C11A C5A C4A 80(4) . . . . ?
 C12A C11A C5A C6A 14(4) . . . . ?
 C12A C11A C5A C4A -162(4) . . . . ?
 C5A C4A C3A C2A 0(3) . . . . ?
 C5A C4A C3A C7A -174.8(18) . . . . ?
 C13C C11A C5A C6A -171(2) . . . . ?
 C13C C11A C5A C4A 13(3) . . . . ?
 C14C C11A C5A C6A 65(3) . . . . ?
 C14C C11A C5A C4A -111(3) . . . . ?
 C12C C11A C5A C6A -54(3) . . . . ?
 C12C C11A C5A C4A 130(3) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 296 electrons were 
found in a volume of 1440Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Unit Cell 
which account for 400 electrons 
per unit cell.
;
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.489 0.120 0.207 360.2 74.0 '2 Toluene'
 2 -0.020 -0.120 0.793 360.2 74.4 '2 Toluene'
 3 -0.226 0.380 0.707 360.2 74.1 '2 Toluene'
 4 -0.529 0.620 0.293 360.2 74.4 '2 Toluene'

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

data_Me2tpa_1010MPa
_audit_creation_date               2024-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;

_publ_contact_author_name        'Stephen A. Moggach'                                
_publ_contact_author_address                                                    
;                                                                               
Prof Stephen Moggach
Professor of Structural Chemistry
Chemistry, M310
School of Molecular Sciences
The University of Western Australia
35 Stirling Hwy, Crawley, WA 6009
AUSTRALIA
;                                                                               
                                                                                
_publ_contact_author_phone       '+61 8 6488 7107'                              
_publ_contact_author_email       'stephen.moggach@uwa.edu.au'            
        

_chemical_name_common             'Co(Me2tpa)(dbdiox)'
_chemical_name_systematic          
'Cobalt(bis(2-pyridyl-3-methyl)(pyridyl)amine)(3,5-di-tert-butyl-1,2-dioxolene)'
_chemical_formula_moiety           'C34 H42 Co N4 O2, [P F6], [C7 H8]'
_chemical_formula_sum              'C41 H50 Co F6 N4 O2 P'
_chemical_formula_weight           834.75
_chemical_melting_point            ?

#CIF VALIDATION:

start Validation Reply Form

_vrf_ATOM007_Me2tpa_1010MPa
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured. This meant that
the anisotropic displacements parameters could not be refined.
;

_vrf_THETM01_Me2tpa_1010MPa
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 55% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT029_Me2tpa_1010MPa
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.483 Why?
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 55% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT201_Me2tpa_1010MPa
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 41 Report
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured. This meant that
the anisotropic displacements parameters could not be refined.
;

_vrf_PLAT202_Me2tpa_1010MPa
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent ......... 55 Check
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured. This meant that
the anisotropic displacements parameters could not be refined.
;

_vrf_PLAT934_Me2tpa_1010MPa
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 24 Check
RESPONSE: Outliers correspond to pollutant reflections from the diamond
anvil cell.
;

_vrf_PLAT082_Me2tpa_1010MPa
;
PROBLEM: High R1 Value .................................. 0.16 Report
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 55% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT084_Me2tpa_1010MPa
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.45 Report
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 55% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT241_Me2tpa_1010MPa
;
PROBLEM: High ?MainMol? Ueq as Compared to Neighbors of C26A Check
RESPONSE: C26A is part of the partially occupied, disordered pyridyl 
methylpyridyl rings that are in overlapping positions in the structure, 
leading to inconsistent Ueq values between proximal atoms.
;

_vrf_PLAT242_Me2tpa_1010MPa
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of C11B Check
RESPONSE: C11B is the central atom of a tertiary-butyl group. The
three methyl groups connected to it are free to rotate.
;

_vrf_PLAT341_Me2tpa_1010MPa
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03204 Ang.
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 55% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT910_Me2tpa_1010MPa
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 28 Note
RESPONSE: See below for sections 4 and 5 of PLATON ckf.
Section 4
===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured Total Missing
-------------------------------------------------------------------------------
 19.40     0.467     0.797         3781     3013      768

Note: The Reported Completeness refers to the Actual H,K,L Index Range


Section 5
===============================================================================
R-Value Statistics as a Function of Resolution (in Resolution Shell)
===============================================================================
Theta sin(Th)/L    #     R1    wR2      S     Rs av(I/SigW)   av(I)    av(SigW)
-------------------------------------------------------------------------------
 12.38  0.302    924  0.149  0.459  3.805  0.043   7.14     8494.85      902.95
 15.68  0.380    828  0.165  0.416  2.745  0.089   5.33     2291.83      315.14
 18.02  0.435    748  0.180  0.464  1.971  0.219   3.04     1141.01      287.77
 19.40  0.467    513  0.171  0.525  1.554  0.440   1.83      682.71      317.68

R(sig) = sum(sig(I)) / sum(I) =  0.0777

-------------------------------------------------------------------------------
From FCF: R1 = 0.1595(   1944), wR2 = 0.4494(   3013), S =   2.925
From CIF: R1 = 0.1595(   1944), wR2 = 0.4494(   3013), S =   2.925, Npar =  237

No (SHELXL) Optimized Weights:  wR2 = 0.3772         , S =    6.44
;

_vrf_PLAT911_Me2tpa_1010MPa
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.467 740 Report
RESPONSE: See response to previous query (PLAT910).
;

# end Validation Reply Form

loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     11.2444(8)
_cell_length_b                     30.629(2)
_cell_length_c                     21.224(12)
_cell_angle_alpha                  90
_cell_angle_beta                   94.000(13)
_cell_angle_gamma                  90
_cell_volume                       7292(4)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      7210
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        23.3820
_cell_measurement_theta_min        3.2460
_shelx_estimated_absorpt_T_max     0.971
_shelx_estimated_absorpt_T_min     0.927
_exptl_absorpt_coefficient_mu      0.590
_exptl_absorpt_correction_T_max    0.7444
_exptl_absorpt_correction_T_min    0.5865
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0988 before and 0.0894 after correction.
The Ratio of minimum to maximum transmission is 0.7879.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dull reddish orange'
_exptl_crystal_colour_lustre       dull
_exptl_crystal_colour_modifier     reddish
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.521
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               3488
_exptl_crystal_size_max            0.13
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0985
_diffrn_reflns_av_unetI/netI       0.0777
_diffrn_reflns_Laue_measured_fraction_full  0.483
_diffrn_reflns_Laue_measured_fraction_max  0.483
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         28
_diffrn_reflns_limit_k_min         -28
_diffrn_reflns_limit_l_max         8
_diffrn_reflns_limit_l_min         -8
_diffrn_reflns_number              20540
_diffrn_reflns_point_group_measured_fraction_full  0.483
_diffrn_reflns_point_group_measured_fraction_max  0.483
_diffrn_reflns_theta_full          19.397
_diffrn_reflns_theta_max           19.397
_diffrn_reflns_theta_min           3.221
_diffrn_ambient_temperature        293(2)
_diffrn_ambient_pressure           1010000
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.483
_diffrn_measured_fraction_theta_max  0.483
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -40.00 -15.00   0.50  240.00    --   13.12  77.00 -21.00   50
  2  ω    -13.00  13.00   0.50  240.00    --   13.12 -77.00-147.00   52
  3  ω    -53.00 -28.00   0.50  240.00    --  -13.27  77.00 -21.00   50
  4  ω    -24.00   2.00   0.50  240.00    --   13.12 -19.00-180.00   52
  5  ω     68.00  93.00   0.50  240.00    --   13.12 178.00  90.00   50
  6  ω    -94.00 -68.00   0.50  240.00    --   13.12 178.00-120.00   52
  7  ω     -4.00  18.00   0.50  240.00    --   13.12 -57.00  30.00   44
  8  ω    -39.00  14.00   0.50  240.00    --   13.12  53.00 162.00  106
  9  ω    -47.00  32.00   0.50  240.00    --   13.12  26.00  -8.00  158
 10  ω     28.00  64.00   0.50  240.00    --   13.12 -77.00-180.00   72
 11  ω    -23.00  24.00   0.50  240.00    --   13.12 -26.00   8.00   94
 12  ω    -28.00  -2.00   0.50  240.00    --  -13.27  82.00 -29.00   52
 13  ω   -111.00 -68.00   0.50  240.00    --  -13.27 178.00 -90.00   86
 14  ω    -37.00  -5.00   0.50  240.00    --  -13.27 114.00 -45.00   64
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Rigaku XtaLAB Synergy S'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1944
_reflns_number_total               3013
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'XS  (Sheldrick, 2008)'
_refine_diff_density_max           1.138
_refine_diff_density_min           -0.873
_refine_diff_density_rms           0.160
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     2.925
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       237
_refine_ls_number_reflns           3013
_refine_ls_number_restraints       269
_refine_ls_R_factor_all            0.2237
_refine_ls_R_factor_gt             0.1595
_refine_ls_restrained_S_all        2.877
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.4006
_refine_ls_wR_factor_ref           0.4494
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3A-C2A = C4A-C3A = C5A-C4A = C6A-C5A = C6A-C1A = C2A-C1A = C3B-C2B = C4B-C3B
 = C5B-C4B = C6B-C5B = C6B-C1B = C2B-C1B
 1.4 with sigma of 0.02
 C3A-C5A
 2.4 with sigma of 0.02
 C1A-C3A
 2.4 with sigma of 0.02
 C20A-C21A = C33A-C34A = C28A-C27A = C21B-C20B = C35B-C34B = C28B-C27B
 1.43 with sigma of 0.02
 N4A-C15A = N4A-C29A = N4A-C22A = N4B-C15B = N4B-C22B = N4B-C29B
 1.473 with sigma of 0.02
 C22A-C23A = C29A-C30A = C16A-C15A = C16B-C15B = C30B-C29B = C22B-C23B
 1.493 with sigma of 0.02
 C3B-C5B
 2.4 with sigma of 0.02
 C4B-C6B
 2.4 with sigma of 0.02
 C5B-C1B
 2.4 with sigma of 0.02
 C1B-C3B
 2.4 with sigma of 0.02
 C2B-C4B
 2.4 with sigma of 0.02
 C2A-C4A
 2.4 with sigma of 0.02
 C4A-C6A
 2.4 with sigma of 0.02
 C5A-C1A
 2.4 with sigma of 0.02
 C6A-C2A
 2.4 with sigma of 0.02
 N2A-C23A \\sim N2A-C27A
 with sigma of 0.02
 C4B-C5B \\sim C3B-C4B \\sim C4A-C3A \\sim C4A-C5A
 with sigma of 0.02
 C11A-C13A \\sim C11A-C13C
 with sigma of 0.02
 C6A-C5A \\sim C2A-C3A \\sim C3B-C2B \\sim C6B-C5B
 with sigma of 0.02
 C14C-C11A \\sim C13C-C11A \\sim C13A-C11A \\sim C12C-C11A \\sim C12A-C11A
\\sim C11A-C14A
 with sigma of 0.02
 C7A-C8A \\sim C7A-C3A \\sim C7A-C9A \\sim C7A-C10A
 with sigma of 0.02
 C8A-C3A \\sim C8A-C9A \\sim C3A-C9A
 with sigma of 0.04
 C10A-C8A \\sim C10A-C3A \\sim C10A-C9A
 with sigma of 0.04
 C11A-C13A \\sim C11A-C12A \\sim C11A-C5A \\sim C11A-C14A
 with sigma of 0.02
 C13C-C14C \\sim C14C-C12C
 with sigma of 0.02
 C7B-C8B \\sim C7B-C9B \\sim C7B-C10B \\sim C7B-C3B
 with sigma of 0.02
 C4A-C3A \\sim C3B-C4B
 with sigma of 0.02
 C3B-C2B \\sim C2A-C3A
 with sigma of 0.02
 C14C-C12C \\sim C12C-C13C
 with sigma of 0.02
 C12C-C13C \\sim C13C-C14C
 with sigma of 0.02
 C4B-C5B \\sim C4A-C5A
 with sigma of 0.02
 C13A-C12A \\sim C13A-C5A \\sim C12A-C5A
 with sigma of 0.04
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 C23A-C24A \\sim C24A-C25A \\sim C25A-C26A \\sim C26A-C27A
 with sigma of 0.02
 C11B-C13B \\sim C11B-C14B \\sim C11B-C12B \\sim C11B-C5B
 with sigma of 0.02
 C14A-C13A \\sim C14A-C12A \\sim C14A-C5A
 with sigma of 0.04
 C13B-C14B \\sim C13B-C12B \\sim C14B-C12B
 with sigma of 0.04
 C5B-C13B \\sim C5B-C14B \\sim C5B-C12B
 with sigma of 0.04
 C8B-C9B \\sim C8B-C10B \\sim C9B-C10B
 with sigma of 0.04
 N2A-C26A \\sim N2A-C24A
 with sigma of 0.04
 C3B-C8B \\sim C3B-C9B \\sim C3B-C10B
 with sigma of 0.04
 C25A-C27A \\sim C25A-C23A \\sim C26A-C24A \\sim C27A-C23A
 with sigma of 0.04
 C14A-C11A \\sim C14C-C11A
 with sigma of 0.02
 C11A-C12A \\sim C11A-C12C
 with sigma of 0.02
 N1A-C20A \\sim N1A-C16A
 with sigma of 0.02
 C20A-C19A \\sim C19A-C18A \\sim C18A-C17A \\sim C17A-C16A
 with sigma of 0.02
 N1A-C17A \\sim N1A-C19A
 with sigma of 0.04
 C18A-C16A \\sim C18A-C20A \\sim C17A-C19A \\sim C16A-C20A
 with sigma of 0.04
 N3A-C30A \\sim N3A-C33A
 with sigma of 0.02
 C30A-C31A \\sim C31A-C32A \\sim C32A-C1I \\sim C1I-C33A
 with sigma of 0.02
 N3A-C1I \\sim N3A-C31A
 with sigma of 0.04
 C32A-C33A \\sim C32A-C30A \\sim C1I-C31A \\sim C33A-C30A
 with sigma of 0.04
 C29B-C22B \\sim C22B-C15B
 with sigma of 0.02
 C22B-C15B \\sim C15B-C29B
 with sigma of 0.02
 C15B-C29B \\sim C29B-C22B
 with sigma of 0.02
 C15A-C29A \\sim C29A-C22A
 with sigma of 0.02
 C29A-C22A \\sim C22A-C15A
 with sigma of 0.02
 C22A-C15A \\sim C15A-C29A
 with sigma of 0.02
 C2B-C1B \\sim C2A-C1A
 with sigma of 0.02
 P2-F3 \\sim P2-F4 \\sim P2-F5 \\sim P2-F6 \\sim P2-F7 \\sim P2-F8
 with sigma of 0.02
 F3-F4 \\sim F3-F6 \\sim F3-F7 \\sim F3-F8 \\sim F5-F4 \\sim F5-F6 \\sim F5-F7
\\sim F5-F8
 with sigma of 0.04
 F3-F5 \\sim F4-F6 \\sim F8-F7
 with sigma of 0.05
3. Restrained planarity
 C1A, C6A, C2A, C4A, C3A, C5A
 with sigma of 0.1
 C6B, C1B, C2B, C4B, C3B, C5B
 with sigma of 0.1
 N2A, C23A, C24A, C25A, C26A, C27A
 with sigma of 0.1
 N1A, C20A, C19A, C18A, C17A, C16A
 with sigma of 0.1
 N3A, C30A, C31A, C32A, C1I, C33A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C10A \\sim C7A \\sim C8A \\sim C3A \\sim C9A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C14A \\sim C11A \\sim C13A \\sim C12A \\sim C5A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C5B \\sim C11B \\sim C13B \\sim C14B \\sim C12B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C3B \\sim C7B \\sim C8B \\sim C9B \\sim C10B: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N2A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N1A \\sim C20A \\sim C19A \\sim C18A \\sim C17A \\sim C16A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N3A \\sim C30A \\sim C31A \\sim C32A \\sim C1I \\sim C33A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
P2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uiso(C13A) = Uiso(C13C) = Uiso(C14A) = Uiso(C14C) = Uiso(C12A) = Uiso(C12C)
Uiso(C1A) = Uiso(C6A) = Uiso(C2A) = Uiso(C4A) = Uiso(C3A) = Uiso(C5A)
Uiso(P1B) = Uiso(P2)
Uiso(F1B) = Uiso(F2B) = Uiso(F6B) = Uiso(F6) = Uiso(F7) = Uiso(F5) = Uiso(F5B)
= Uiso(F4) = Uiso(F4B) = Uiso(F8) = Uiso(F3B) = Uiso(F3)
Uiso(C28A) = Uiso(C21A) = Uiso(C34A)
Uiso(C28B) = Uiso(C21B) = Uiso(C35B)
Uiso(N3A) = Uiso(C30A) = Uiso(C31A) = Uiso(C32A) = Uiso(C1I) = Uiso(C33A)
Uiso(N4A) = Uiso(C15A) = Uiso(C29A) = Uiso(C22A)
Uiso(N1A) = Uiso(C20A) = Uiso(C18A) = Uiso(C17A) = Uiso(C16A)
Uiso(O1A) = Uiso(O2A)
Uiso(C6B) = Uiso(C1B) = Uiso(C2B) = Uiso(C5B) = Uiso(C3B) = Uiso(C4B)
Uiso(O1B) = Uiso(O2B)
Uiso(N2B) = Uiso(C23B) = Uiso(C24B) = Uiso(C25B) = Uiso(C26B) = Uiso(C27B)
Uiso(N1B) = Uiso(C16B) = Uiso(C17B) = Uiso(C18B) = Uiso(C19B) = Uiso(C20B)
Uiso(N4B) = Uiso(C15B) = Uiso(C29B) = Uiso(C22B)
5. Rigid body (RIGU) restrains
 C10A, C7A, C8A, C3A, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5B, C11B, C13B, C14B, C12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14A, C11A, C13A, C12A, C5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3B, C7B, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C23A, C24A, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1A, C20A, C19A, C18A, C17A, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3A, C30A, C31A, C32A, C1I, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1C, P1C, F5C, F3C, F6C, F2C, F4C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F3, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C28B)=Sof(H28d)=Sof(H28e)=Sof(H28f)=Sof(H34d)=1-FVAR(1)
 Sof(C35B)=Sof(H35a)=Sof(H35b)=Sof(H35c)=Sof(H27B)=FVAR(1)
 Sof(C34A)=Sof(H34a)=Sof(H34b)=Sof(H34c)=Sof(H27A)=1-FVAR(2)
 Sof(C28A)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(H33A)=FVAR(2)
 Sof(C13C)=Sof(H13d)=Sof(H13e)=Sof(H13f)=Sof(C14C)=Sof(H14d)=Sof(H14e)=
 Sof(H14f)=Sof(C12C)=Sof(H12d)=Sof(H12e)=Sof(H12f)=1-FVAR(3)
 Sof(C14A)=Sof(H14a)=Sof(H14b)=Sof(H14c)=Sof(C13A)=Sof(H13a)=Sof(H13b)=
 Sof(H13c)=Sof(C12A)=Sof(H12a)=Sof(H12b)=Sof(H12c)=FVAR(3)
 Sof(P1B)=Sof(F4B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F5B)=Sof(F6B)=1-FVAR(4)
 Sof(P2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(4)
7.a Free rotating group:
 P1B(F4B,F1B,F2B,F3B,F5B,F6B), P1C(F5C,F1C,F4C,F6C,F3C,F2C), N1B(C16B,C17B,
 C18B,C19B,C20B), N3B(C30B,C31B,C32B,C33B,C34B), N2B(C23B,C24B,C25B,C26B,C27B),
 N2A(C23A,C24A,C25A,C26A,C27A), N1A(C20A,C19A,C18A,C17A,C16A), N3A(C30A,C31A,
 C32A,C1I,C33A), C3B(C7B,C8B,C9B,C10B), C5B(C11B,C13B,C14B,C12B), C10A(C7A,C8A,
 C3A,C9A), C14A(C11A,C13A,C12A,C5A), P2(F3,F4,F5,F6,F7,F8)
7.b Secondary CH2 refined with riding coordinates:
 C15A(H15a,H15b), C22A(H22a,H22b), C15B(H15c,H15d), C29B(H29c,H29d), C22B(H22c,
 H22d), C29A(H29a,H29b)
7.c Me refined with riding coordinates:
 C13B(H13g,H13h,H13i), C14B(H14g,H14h,H14i), C12B(H12g,H12h,H12i), C10A(H10a,
 H10b,H10c), C8A(H8Aa,H8Ab,H8Ac), C9A(H9Aa,H9Ab,H9Ac), C14A(H14a,H14b,H14c),
 C13A(H13a,H13b,H13c), C12A(H12a,H12b,H12c), C13C(H13d,H13e,H13f)
7.d Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6A(H6A), C4B(H4B), C4A(H4A), C17B(H17B), C18B(H18B), C19B(H19B),
 C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34d), C24B(H24B), C25B(H25B),
 C26B(H26B), C27B(H27B), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A),
 C19A(H19A), C18A(H18A), C17A(H17A), C31A(H31A), C32A(H32A), C1I(H1I),
 C33A(H33A)
7.e Idealised Me refined as rotating group:
 C28A(H28a,H28b,H28c), C28B(H28d,H28e,H28f), C21A(H21a,H21b,H21c), C21B(H21d,
 H21e,H21f), C34A(H34a,H34b,H34c), C35B(H35a,H35b,H35c), C8B(H8Ba,H8Bb,H8Bc),
 C9B(H9Ba,H9Bb,H9Bc), C10B(H10d,H10e,H10f), C14C(H14d,H14e,H14f), C12C(H12d,
 H12e,H12f)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       direct
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Co1A Co 0.0529(3) 0.64014(9) 0.5364(4) 0.0372(14) Uiso 1 1 d . . . . .
 Co1B Co 0.4781(3) 0.62596(9) 0.0519(4) 0.0385(14) Uiso 1 1 d . . . . .
 O2B O 0.3232(14) 0.6026(5) 0.0680(17) 0.053(4) Uiso 1 1 d . . . . .
 O2A O 0.2065(14) 0.6211(4) 0.5126(17) 0.048(4) Uiso 1 1 d . . . . .
 O1B O 0.4220(14) 0.6264(5) -0.0411(18) 0.053(4) Uiso 1 1 d . . . . .
 O1A O 0.1068(14) 0.6345(4) 0.6304(17) 0.048(4) Uiso 1 1 d . . . . .
 N4A N 0.0120(15) 0.6465(5) 0.4453(19) 0.056(4) Uiso 1 1 d D . . . .
 C1A C 0.2334(14) 0.6253(5) 0.6194(14) 0.039(3) Uiso 1 1 d D . . . .
 N4B N 0.5216(15) 0.6274(5) 0.145(2) 0.060(5) Uiso 1 1 d D . . . .
 C6B C 0.2278(17) 0.6205(6) -0.0960(14) 0.043(4) Uiso 1 1 d D . . . .
 H6B H 0.259856 0.630353 -0.132659 0.052 Uiso 1 1 calc R U . . .
 C6A C 0.2998(16) 0.6257(5) 0.6767(13) 0.039(3) Uiso 1 1 d D . . . .
 H6A H 0.263489 0.631089 0.713988 0.047 Uiso 1 1 calc R U . . .
 C1B C 0.2964(15) 0.6177(5) -0.0380(13) 0.043(4) Uiso 1 1 d D . . . .
 C2B C 0.2460(16) 0.6038(6) 0.0166(14) 0.043(4) Uiso 1 1 d D . . . .
 C2A C 0.2850(16) 0.6165(6) 0.5634(13) 0.039(3) Uiso 1 1 d D . . . .
 C4B C 0.0595(16) 0.5939(6) -0.0411(12) 0.043(4) Uiso 1 1 d D . . . .
 H4B H -0.020583 0.586140 -0.042992 0.052 Uiso 1 1 calc R U . . .
 C4A C 0.4720(15) 0.6083(7) 0.6217(12) 0.039(3) Uiso 1 1 d D . . . .
 H4A H 0.553457 0.602925 0.622642 0.047 Uiso 1 1 calc R U . . .
 C15A C 0.0332(18) 0.6049(5) 0.4162(15) 0.056(4) Uiso 1 1 d D . . . .
 H15A H 0.118035 0.599165 0.415950 0.067 Uiso 1 1 calc R U . . .
 H15B H -0.001601 0.604201 0.373128 0.067 Uiso 1 1 calc R U . . .
 C22A C -0.1198(15) 0.6595(7) 0.4441(17) 0.056(4) Uiso 1 1 d D . . . .
 H22A H -0.133146 0.681922 0.412045 0.067 Uiso 1 1 calc R U . . .
 H22B H -0.166411 0.634316 0.429894 0.067 Uiso 1 1 calc R U . . .
 C15B C 0.5031(18) 0.5815(5) 0.1584(17) 0.060(5) Uiso 1 1 d D . . . .
 H15C H 0.418213 0.575473 0.155108 0.072 Uiso 1 1 calc R U . . .
 H15D H 0.532836 0.575548 0.201575 0.072 Uiso 1 1 calc R U . . .
 C29B C 0.4417(18) 0.6601(6) 0.1672(16) 0.060(5) Uiso 1 1 d D . . . .
 H29C H 0.473696 0.671550 0.207502 0.072 Uiso 1 1 calc R U . . .
 H29D H 0.364682 0.647057 0.173175 0.072 Uiso 1 1 calc R U . . .
 C28A C -0.094(5) 0.6680(17) 0.665(2) 0.073(9) Uiso 0.49(4) 1 d D . P A 1
 H28A H -0.144062 0.651592 0.691153 0.110 Uiso 0.49(4) 1 calc R U P A 1
 H28B H -0.073762 0.695416 0.685062 0.110 Uiso 0.49(4) 1 calc R U P A 1
 H28C H -0.022099 0.651807 0.659593 0.110 Uiso 0.49(4) 1 calc R U P A 1
 C22B C 0.6529(15) 0.6410(7) 0.1514(16) 0.060(5) Uiso 1 1 d D . . . .
 H22C H 0.664383 0.662113 0.185389 0.072 Uiso 1 1 calc R U . . .
 H22D H 0.701432 0.615640 0.162766 0.072 Uiso 1 1 calc R U . . .
 C29A C 0.0916(18) 0.6836(6) 0.4337(16) 0.056(4) Uiso 1 1 d D . . . .
 H29A H 0.065067 0.696303 0.393295 0.067 Uiso 1 1 calc R U . . .
 H29B H 0.170825 0.671952 0.429468 0.067 Uiso 1 1 calc R U . . .
 C28B C 0.630(4) 0.6607(15) -0.0691(19) 0.065(8) Uiso 0.54(3) 1 d D . P B 1
 H28D H 0.622480 0.687386 -0.092788 0.098 Uiso 0.54(3) 1 calc R U P B 1
 H28E H 0.552195 0.649130 -0.063323 0.098 Uiso 0.54(3) 1 calc R U P B 1
 H28F H 0.674825 0.639932 -0.091641 0.098 Uiso 0.54(3) 1 calc R U P B 1
 C21A C -0.066(2) 0.5659(9) 0.6167(14) 0.073(9) Uiso 1 1 d D . . . .
 H21A H -0.017657 0.591376 0.623959 0.110 Uiso 1 1 calc R U . . .
 H21B H -0.033063 0.542109 0.641675 0.110 Uiso 1 1 calc R U . . .
 H21C H -0.145609 0.571783 0.628359 0.110 Uiso 1 1 calc R U . . .
 C21B C 0.607(2) 0.5540(8) -0.0466(14) 0.065(8) Uiso 1 1 d D . . . .
 H21D H 0.550197 0.576760 -0.055753 0.098 Uiso 1 1 calc R U . . .
 H21E H 0.587426 0.529082 -0.072662 0.098 Uiso 1 1 calc R U . . .
 H21F H 0.685467 0.564219 -0.054905 0.098 Uiso 1 1 calc R U . . .
 P1B P -0.2204(13) 0.7403(4) 0.2873(16) 0.079(4) Uiso 0.582(15) 1 d G . P C 1
 F4B F -0.301(2) 0.7239(9) 0.3398(19) 0.123(5) Uiso 0.582(15) 1 d G . P C 1
 F1B F -0.175(2) 0.6930(4) 0.2772(19) 0.123(5) Uiso 0.582(15) 1 d G . P C 1
 F2B F -0.140(2) 0.7569(8) 0.2350(17) 0.123(5) Uiso 0.582(15) 1 d G . P C 1
 F3B F -0.265(2) 0.7876(5) 0.297(2) 0.123(5) Uiso 0.582(15) 1 d G . P C 1
 F5B F -0.3273(18) 0.7332(8) 0.2356(19) 0.123(5) Uiso 0.582(15) 1 d G . P C 1
 F6B F -0.113(2) 0.7474(8) 0.3388(17) 0.123(5) Uiso 0.582(15) 1 d G . P C 1
 P1C P 0.7223(6) 0.4694(2) 0.7091(7) 0.078(3) Uiso 1 1 d G . . . .
 F5C F 0.6257(10) 0.4385(3) 0.6850(9) 0.135(8) Uiso 1 1 d G . . . .
 F1C F 0.8028(11) 0.4520(5) 0.6628(8) 0.185(11) Uiso 1 1 d G . . . .
 F4C F 0.7602(12) 0.4363(4) 0.7603(8) 0.136(9) Uiso 1 1 d G . . . .
 F6C F 0.8134(10) 0.5027(3) 0.7341(9) 0.132(8) Uiso 1 1 d G . . . .
 F3C F 0.6390(11) 0.4867(5) 0.7557(9) 0.179(11) Uiso 1 1 d G . . . .
 F2C F 0.6796(11) 0.5036(3) 0.6611(9) 0.098(7) Uiso 1 1 d G . . . .
 C34A C 0.113(5) 0.7217(16) 0.6474(16) 0.073(9) Uiso 0.51(4) 1 d D . P A 2
 H34A H 0.111077 0.690575 0.652189 0.110 Uiso 0.51(4) 1 calc R U P A 2
 H34B H 0.043442 0.734348 0.663379 0.110 Uiso 0.51(4) 1 calc R U P A 2
 H34C H 0.183103 0.733061 0.670577 0.110 Uiso 0.51(4) 1 calc R U P A 2
 C35B C 0.427(5) 0.7205(18) -0.0444(17) 0.065(8) Uiso 0.46(3) 1 d D . P B 2
 H35A H 0.505458 0.732197 -0.048156 0.098 Uiso 0.46(3) 1 calc R U P B 2
 H35B H 0.368898 0.739816 -0.064427 0.098 Uiso 0.46(3) 1 calc R U P B 2
 H35C H 0.421264 0.692382 -0.064470 0.098 Uiso 0.46(3) 1 calc R U P B 2
 N1B N 0.5564(11) 0.5657(4) 0.0577(13) 0.050(3) Uiso 1 1 d G . . . .
 C16B C 0.5641(12) 0.5515(5) 0.1145(12) 0.050(3) Uiso 1 1 d DG . . . .
 C17B C 0.6196(15) 0.5151(6) 0.1330(11) 0.050(3) Uiso 1 1 d G . . . .
 H17B H 0.621838 0.506119 0.174962 0.060 Uiso 1 1 calc R U . . .
 C18B C 0.6717(11) 0.4919(4) 0.0905(14) 0.050(3) Uiso 1 1 d G . . . .
 H18B H 0.712651 0.466403 0.101948 0.060 Uiso 1 1 calc R U . . .
 C19B C 0.6646(13) 0.5055(5) 0.0315(12) 0.050(3) Uiso 1 1 d G . . . .
 H19B H 0.700044 0.489620 0.000462 0.060 Uiso 1 1 calc R U . . .
 C20B C 0.6062(15) 0.5421(6) 0.0170(11) 0.050(3) Uiso 1 1 d DG . . . .
 N3B N 0.4221(10) 0.6852(4) 0.0612(15) 0.038(7) Uiso 1 1 d G . . . .
 C30B C 0.4277(11) 0.6965(5) 0.1194(14) 0.024(8) Uiso 1 1 d DG . . . .
 C31B C 0.4177(13) 0.7371(7) 0.1396(13) 0.067(10) Uiso 1 1 d G . . . .
 H31B H 0.423576 0.743494 0.182483 0.081 Uiso 1 1 calc R U . . .
 C32B C 0.3991(12) 0.7680(4) 0.0972(16) 0.028(7) Uiso 1 1 d G . . . .
 H32B H 0.390106 0.796884 0.109551 0.033 Uiso 1 1 calc R U . . .
 C33B C 0.3936(14) 0.7574(5) 0.0369(15) 0.103(16) Uiso 1 1 d G . . . .
 H33B H 0.381188 0.778823 0.006044 0.123 Uiso 1 1 calc R U . . .
 C34B C 0.4058(14) 0.7160(7) 0.0208(13) 0.034(8) Uiso 1 1 d DG . . . .
 H34D H 0.402469 0.708944 -0.021922 0.041 Uiso 0.54(3) 1 calc R U P B 1
 N2B N 0.6408(11) 0.6525(4) 0.0379(15) 0.061(4) Uiso 1 1 d G . . . .
 C23B C 0.6938(16) 0.6605(5) 0.0921(14) 0.061(4) Uiso 1 1 d DG . . . .
 C24B C 0.7927(17) 0.6841(6) 0.1015(13) 0.061(4) Uiso 1 1 d G . . . .
 H24B H 0.827698 0.688387 0.142067 0.073 Uiso 1 1 calc R U . . .
 C25B C 0.8398(11) 0.7013(4) 0.0521(16) 0.061(4) Uiso 1 1 d G . . . .
 H25B H 0.908017 0.718493 0.057012 0.073 Uiso 1 1 calc R U . . .
 C26B C 0.7881(17) 0.6935(5) -0.0045(14) 0.061(4) Uiso 1 1 d G . . . .
 H26B H 0.819763 0.704907 -0.040305 0.073 Uiso 1 1 calc R U . . .
 C27B C 0.6896(16) 0.6691(5) -0.0097(13) 0.061(4) Uiso 1 1 d DG . . . .
 H27B H 0.654287 0.663740 -0.049851 0.073 Uiso 0.46(3) 1 calc R U P B 2
 N2A N -0.1102(12) 0.6645(4) 0.5534(17) 0.045(7) Uiso 1 1 d DG U . . .
 C23A C -0.170(2) 0.6758(5) 0.5024(14) 0.032(7) Uiso 1 1 d DG U . . .
 C24A C -0.2721(19) 0.6980(6) 0.5003(16) 0.098(12) Uiso 1 1 d DG U . . .
 H24A H -0.312164 0.705071 0.461793 0.117 Uiso 1 1 calc R U . . .
 C25A C -0.3152(14) 0.7097(5) 0.5540(19) 0.093(12) Uiso 1 1 d DG U . . .
 H25A H -0.385453 0.725680 0.554340 0.112 Uiso 1 1 calc R U . . .
 C26A C -0.256(2) 0.6982(7) 0.6073(16) 0.131(14) Uiso 1 1 d DG U . . .
 H26A H -0.284893 0.705721 0.645872 0.157 Uiso 1 1 calc R U . . .
 C27A C -0.155(2) 0.6757(6) 0.6051(14) 0.054(9) Uiso 1 1 d DG U . . .
 H27A H -0.114576 0.667644 0.643116 0.065 Uiso 0.51(4) 1 calc R U P A 2
 N1A N -0.0158(11) 0.5804(4) 0.5158(12) 0.045(4) Uiso 1 1 d DG U . . .
 C20A C -0.0698(15) 0.5544(6) 0.5512(10) 0.045(4) Uiso 1 1 d DG U . . .
 C19A C -0.1331(13) 0.5201(5) 0.5304(14) 0.063(10) Uiso 1 1 d DG U . . .
 H19A H -0.171601 0.502425 0.558180 0.076 Uiso 1 1 calc R U . . .
 C18A C -0.1403(11) 0.5118(4) 0.4692(14) 0.045(4) Uiso 1 1 d DG U . . .
 H18A H -0.182790 0.487705 0.453085 0.054 Uiso 1 1 calc R U . . .
 C17A C -0.0864(15) 0.5380(6) 0.4315(11) 0.045(4) Uiso 1 1 d DG U . . .
 H17A H -0.090553 0.533034 0.388171 0.054 Uiso 1 1 calc R U . . .
 C16A C -0.0256(12) 0.5719(5) 0.4563(11) 0.045(4) Uiso 1 1 d DG U . . .
 N3A N 0.1041(11) 0.7046(3) 0.5371(13) 0.043(3) Uiso 1 1 d DG U . . .
 C30A C 0.1029(12) 0.7200(5) 0.4810(12) 0.043(3) Uiso 1 1 d DG U . . .
 C31A C 0.1147(13) 0.7618(6) 0.4673(11) 0.043(3) Uiso 1 1 d DG U . . .
 H31A H 0.112077 0.771216 0.425552 0.051 Uiso 1 1 calc R U . . .
 C32A C 0.1302(11) 0.7896(3) 0.5142(13) 0.043(3) Uiso 1 1 d DG U . . .
 H32A H 0.140335 0.819176 0.506371 0.051 Uiso 1 1 calc R U . . .
 C1I C 0.1312(12) 0.7748(5) 0.5725(12) 0.043(3) Uiso 1 1 d DG U . . .
 H1I H 0.141305 0.793929 0.606566 0.051 Uiso 1 1 calc R U . . .
 C33A C 0.1176(13) 0.7324(6) 0.5821(11) 0.043(3) Uiso 1 1 d DG U . . .
 H33A H 0.117888 0.722358 0.623479 0.051 Uiso 0.49(4) 1 calc R U P A 1
 C3B C 0.1266(16) 0.5915(6) 0.0160(10) 0.043(4) Uiso 1 1 d DG U . . .
 C7B C 0.0758(10) 0.5744(4) 0.0738(10) 0.041(8) Uiso 1 1 d DG U . . .
 C8B C 0.0823(17) 0.6065(6) 0.1262(10) 0.055(9) Uiso 1 1 d DG U . . .
 H8BA H 0.160497 0.619219 0.130168 0.083 Uiso 1 1 calc R U . . .
 H8BB H 0.066674 0.592031 0.164878 0.083 Uiso 1 1 calc R U . . .
 H8BC H 0.024083 0.628980 0.117413 0.083 Uiso 1 1 calc R U . . .
 C9B C 0.144(2) 0.5350(5) 0.0961(14) 0.103(13) Uiso 1 1 d DG U . . .
 H9BA H 0.117190 0.510273 0.071104 0.155 Uiso 1 1 calc R U . . .
 H9BB H 0.130333 0.529661 0.139596 0.155 Uiso 1 1 calc R U . . .
 H9BC H 0.227103 0.539688 0.091881 0.155 Uiso 1 1 calc R U . . .
 C10B C -0.0527(12) 0.5629(8) 0.0594(13) 0.100(13) Uiso 1 1 d DG U . . .
 H10D H -0.092792 0.586718 0.037605 0.150 Uiso 1 1 calc R U . . .
 H10E H -0.089385 0.557208 0.098055 0.150 Uiso 1 1 calc R U . . .
 H10F H -0.058162 0.537289 0.033199 0.150 Uiso 1 1 calc R U . . .
 C5B C 0.1093(16) 0.6077(7) -0.0952(11) 0.043(4) Uiso 1 1 d DG U . . .
 C11B C 0.0392(14) 0.6065(6) -0.1573(11) 0.043(8) Uiso 1 1 d DG U . . .
 C13B C 0.053(3) 0.6467(9) -0.1948(15) 0.21(2) Uiso 1 1 d DG U . . .
 H13G H 0.136041 0.650602 -0.202092 0.314 Uiso 1 1 calc R U . . .
 H13H H 0.007646 0.644172 -0.234497 0.314 Uiso 1 1 calc R U . . .
 H13I H 0.025865 0.671351 -0.171979 0.314 Uiso 1 1 calc R U . . .
 C14B C -0.0896(13) 0.6019(11) -0.1473(17) 0.20(2) Uiso 1 1 d DG U . . .
 H14G H -0.101973 0.576024 -0.123042 0.307 Uiso 1 1 calc R U . . .
 H14H H -0.115967 0.626940 -0.124901 0.307 Uiso 1 1 calc R U . . .
 H14I H -0.134186 0.599761 -0.187420 0.307 Uiso 1 1 calc R U . . .
 C12B C 0.079(3) 0.5684(9) -0.1946(15) 0.18(2) Uiso 1 1 d DG U . . .
 H12G H 0.070261 0.542045 -0.170937 0.265 Uiso 1 1 calc R U . . .
 H12H H 0.031110 0.566620 -0.233785 0.265 Uiso 1 1 calc R U . . .
 H12I H 0.161101 0.572182 -0.203067 0.265 Uiso 1 1 calc R U . . .
 C10A C 0.5889(10) 0.5815(6) 0.5207(13) 0.099(12) Uiso 1 1 d DG U . . .
 H10A H 0.593814 0.557889 0.550610 0.148 Uiso 1 1 calc R U . . .
 H10B H 0.624034 0.572630 0.482819 0.148 Uiso 1 1 calc R U . . .
 H10C H 0.630968 0.606342 0.538533 0.148 Uiso 1 1 calc R U . . .
 C7A C 0.4614(9) 0.5932(3) 0.5056(10) 0.042(8) Uiso 1 1 d DG U . . .
 C8A C 0.4473(16) 0.6295(5) 0.4597(11) 0.038(8) Uiso 1 1 d DG U . . .
 H8AA H 0.489047 0.654702 0.476465 0.057 Uiso 1 1 calc R U . . .
 H8AB H 0.479456 0.620950 0.420815 0.057 Uiso 1 1 calc R U . . .
 H8AC H 0.364197 0.636263 0.452006 0.057 Uiso 1 1 calc R U . . .
 C3A C 0.4064(16) 0.6066(6) 0.5646(10) 0.039(3) Uiso 1 1 d DG U . . .
 C9A C 0.3955(16) 0.5549(4) 0.4778(12) 0.061(9) Uiso 1 1 d DG U . . .
 H9AA H 0.403086 0.530809 0.506679 0.092 Uiso 1 1 calc R U . . .
 H9AB H 0.312790 0.562294 0.469965 0.092 Uiso 1 1 calc R U . . .
 H9AC H 0.428049 0.546980 0.438774 0.092 Uiso 1 1 calc R U . . .
 C14A C 0.581(12) 0.579(3) 0.737(5) 0.099(11) Uiso 0.06(3) 1 d DG U P D 1
 H14A H 0.533282 0.552598 0.735173 0.148 Uiso 0.06(3) 1 calc R U P D 1
 H14B H 0.628486 0.579915 0.701677 0.148 Uiso 0.06(3) 1 calc R U P D 1
 H14C H 0.631745 0.578466 0.775612 0.148 Uiso 0.06(3) 1 calc R U P D 1
 C11A C 0.5017(19) 0.6173(7) 0.7370(11) 0.062(9) Uiso 1 1 d DG U . . .
 C13A C 0.570(13) 0.659(3) 0.740(5) 0.099(11) Uiso 0.06(3) 1 d DG U P D 1
 H13A H 0.516513 0.682815 0.740084 0.148 Uiso 0.06(3) 1 calc R U P D 1
 H13B H 0.621379 0.659005 0.778650 0.148 Uiso 0.06(3) 1 calc R U P D 1
 H13C H 0.618120 0.660454 0.704715 0.148 Uiso 0.06(3) 1 calc R U P D 1
 C12A C 0.427(4) 0.615(7) 0.7926(12) 0.099(11) Uiso 0.06(3) 1 d DG U P D 1
 H12A H 0.375755 0.640530 0.792217 0.148 Uiso 0.06(3) 1 calc R U P D 1
 H12B H 0.379416 0.589386 0.790275 0.148 Uiso 0.06(3) 1 calc R U P D 1
 H12C H 0.477773 0.615219 0.830839 0.148 Uiso 0.06(3) 1 calc R U P D 1
 C5A C 0.4221(16) 0.6177(7) 0.6777(11) 0.039(3) Uiso 1 1 d DG U . . .
 C13C C 0.634(2) 0.6141(9) 0.730(3) 0.099(11) Uiso 0.94(3) 1 d D . P D 2
 H13D H 0.675782 0.614115 0.771101 0.148 Uiso 0.94(3) 1 calc R U P D 2
 H13E H 0.651185 0.587578 0.708384 0.148 Uiso 0.94(3) 1 calc R U P D 2
 H13F H 0.659533 0.638640 0.706239 0.148 Uiso 0.94(3) 1 calc R U P D 2
 C14C C 0.465(3) 0.5803(9) 0.779(2) 0.099(11) Uiso 0.94(3) 1 d D . P D 2
 H14D H 0.475240 0.552984 0.757849 0.148 Uiso 0.94(3) 1 calc R U P D 2
 H14E H 0.382674 0.583809 0.787346 0.148 Uiso 0.94(3) 1 calc R U P D 2
 H14F H 0.513422 0.580784 0.817904 0.148 Uiso 0.94(3) 1 calc R U P D 2
 C12C C 0.474(3) 0.6609(8) 0.765(3) 0.099(11) Uiso 0.94(3) 1 d D . P D 2
 H12D H 0.508666 0.662197 0.808081 0.148 Uiso 0.94(3) 1 calc R U P D 2
 H12E H 0.389663 0.664699 0.765119 0.148 Uiso 0.94(3) 1 calc R U P D 2
 H12F H 0.507697 0.683753 0.741053 0.148 Uiso 0.94(3) 1 calc R U P D 2
 P2 P -0.2573(19) 0.7425(5) 0.304(2) 0.079(4) Uiso 0.418(15) 1 d DG U P C 2
 F3 F -0.234(3) 0.7924(6) 0.290(3) 0.123(5) Uiso 0.418(15) 1 d DG U P C 2
 F4 F -0.178(3) 0.7299(11) 0.247(2) 0.123(5) Uiso 0.418(15) 1 d DG U P C 2
 F5 F -0.280(3) 0.6928(6) 0.317(3) 0.123(5) Uiso 0.418(15) 1 d DG U P C 2
 F6 F -0.336(3) 0.7553(12) 0.360(2) 0.123(5) Uiso 0.418(15) 1 d DG U P C 2
 F7 F -0.141(3) 0.7416(11) 0.351(3) 0.123(5) Uiso 0.418(15) 1 d DG U P C 2
 F8 F -0.373(3) 0.7435(11) 0.256(2) 0.123(5) Uiso 0.418(15) 1 d DG U P C 2

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Co1A O2A 1.92(2) . ?
 Co1A O1A 2.05(3) . ?
 Co1A N4A 1.97(4) . ?
 Co1A N2A 2.035(18) . ?
 Co1A N1A 2.022(13) . ?
 Co1A N3A 2.057(11) . ?
 Co1B O2B 1.936(18) . ?
 Co1B O1B 2.03(4) . ?
 Co1B N4B 2.00(4) . ?
 Co1B N1B 2.045(11) . ?
 Co1B N3B 1.935(14) . ?
 Co1B N2B 2.042(14) . ?
 O2B C2B 1.35(3) . ?
 O2A C2A 1.35(3) . ?
 O1B C1B 1.44(2) . ?
 O1A C1A 1.49(2) . ?
 N4A C15A 1.442(18) . ?
 N4A C22A 1.534(16) . ?
 N4A C29A 1.479(17) . ?
 C1A C6A 1.382(16) . ?
 C1A C2A 1.385(14) . ?
 N4B C15B 1.451(17) . ?
 N4B C29B 1.447(18) . ?
 N4B C22B 1.530(16) . ?
 C6B H6B 0.9300 . ?
 C6B C1B 1.409(18) . ?
 C6B C5B 1.390(12) . ?
 C6A H6A 0.9300 . ?
 C6A C5A 1.395(12) . ?
 C1B C2B 1.393(15) . ?
 C2B C3B 1.393(12) . ?
 C2A C3A 1.397(12) . ?
 C4B H4B 0.9300 . ?
 C4B C3B 1.384(11) . ?
 C4B C5B 1.379(12) . ?
 C4A H4A 0.9300 . ?
 C4A C3A 1.374(11) . ?
 C4A C5A 1.380(12) . ?
 C15A H15A 0.9700 . ?
 C15A H15B 0.9700 . ?
 C15A C16A 1.503(18) . ?
 C22A H22A 0.9700 . ?
 C22A H22B 0.9700 . ?
 C22A C23A 1.482(19) . ?
 C15B H15C 0.9700 . ?
 C15B H15D 0.9700 . ?
 C15B C16B 1.509(19) . ?
 C29B H29C 0.9700 . ?
 C29B H29D 0.9700 . ?
 C29B C30B 1.509(19) . ?
 C28A H28A 0.9600 . ?
 C28A H28B 0.9600 . ?
 C28A H28C 0.9600 . ?
 C28A C27A 1.42(2) . ?
 C22B H22C 0.9700 . ?
 C22B H22D 0.9700 . ?
 C22B C23B 1.495(19) . ?
 C29A H29A 0.9700 . ?
 C29A H29B 0.9700 . ?
 C29A C30A 1.497(18) . ?
 C28B H28D 0.9600 . ?
 C28B H28E 0.9600 . ?
 C28B H28F 0.9600 . ?
 C28B C27B 1.41(2) . ?
 C21A H21A 0.9600 . ?
 C21A H21B 0.9600 . ?
 C21A H21C 0.9600 . ?
 C21A C20A 1.43(2) . ?
 C21B H21D 0.9600 . ?
 C21B H21E 0.9600 . ?
 C21B H21F 0.9600 . ?
 C21B C20B 1.40(2) . ?
 P1B F4B 1.5675 . ?
 P1B F1B 1.5540 . ?
 P1B F2B 1.5651 . ?
 P1B F3B 1.5550 . ?
 P1B F5B 1.5848 . ?
 P1B F6B 1.5837 . ?
 P1C F5C 1.5019 . ?
 P1C F1C 1.4812 . ?
 P1C F4C 1.5240 . ?
 P1C F6C 1.5154 . ?
 P1C F3C 1.5059 . ?
 P1C F2C 1.5158 . ?
 C34A H34A 0.9600 . ?
 C34A H34B 0.9600 . ?
 C34A H34C 0.9600 . ?
 C34A C33A 1.43(2) . ?
 C35B H35A 0.9600 . ?
 C35B H35B 0.9600 . ?
 C35B H35C 0.9600 . ?
 C35B C34B 1.43(2) . ?
 N1B C16B 1.2802 . ?
 N1B C20B 1.2834 . ?
 C16B C17B 1.3236 . ?
 C17B H17B 0.9300 . ?
 C17B C18B 1.3172 . ?
 C18B H18B 0.9300 . ?
 C18B C19B 1.3174 . ?
 C19B H19B 0.9300 . ?
 C19B C20B 1.3261 . ?
 N3B C30B 1.2802 . ?
 N3B C34B 1.2809 . ?
 C30B C31B 1.3208 . ?
 C31B H31B 0.9300 . ?
 C31B C32B 1.3133 . ?
 C32B H32B 0.9300 . ?
 C32B C33B 1.3169 . ?
 C33B H33B 0.9300 . ?
 C33B C34B 1.3246 . ?
 C34B H34D 0.9300 . ?
 N2B C23B 1.2811 . ?
 N2B C27B 1.2863 . ?
 C23B C24B 1.3306 . ?
 C24B H24B 0.9300 . ?
 C24B C25B 1.3177 . ?
 C25B H25B 0.9300 . ?
 C25B C26B 1.3196 . ?
 C26B H26B 0.9300 . ?
 C26B C27B 1.3347 . ?
 C27B H27B 0.9300 . ?
 N2A C23A 1.2816 . ?
 N2A C27A 1.2858 . ?
 C23A C24A 1.3327 . ?
 C24A H24A 0.9300 . ?
 C24A C25A 1.3200 . ?
 C25A H25A 0.9300 . ?
 C25A C26A 1.3165 . ?
 C26A H26A 0.9300 . ?
 C26A C27A 1.3359 . ?
 C27A H27A 0.9300 . ?
 N1A C20A 1.2776 . ?
 N1A C16A 1.2876 . ?
 C20A C19A 1.3258 . ?
 C19A H19A 0.9300 . ?
 C19A C18A 1.3206 . ?
 C18A H18A 0.9300 . ?
 C18A C17A 1.3123 . ?
 C17A H17A 0.9300 . ?
 C17A C16A 1.3299 . ?
 N3A C30A 1.2805 . ?
 N3A C33A 1.2806 . ?
 C30A C31A 1.3210 . ?
 C31A H31A 0.9300 . ?
 C31A C32A 1.3128 . ?
 C32A H32A 0.9300 . ?
 C32A C1I 1.3178 . ?
 C1I H1I 0.9300 . ?
 C1I C33A 1.3256 . ?
 C33A H33A 0.9300 . ?
 C3B C7B 1.4854 . ?
 C7B C8B 1.4809 . ?
 C7B C9B 1.4863 . ?
 C7B C10B 1.4975 . ?
 C8B H8BA 0.9600 . ?
 C8B H8BB 0.9600 . ?
 C8B H8BC 0.9600 . ?
 C9B H9BA 0.9600 . ?
 C9B H9BB 0.9600 . ?
 C9B H9BC 0.9600 . ?
 C10B H10D 0.9600 . ?
 C10B H10E 0.9600 . ?
 C10B H10F 0.9600 . ?
 C5B C11B 1.4875 . ?
 C11B C13B 1.4815 . ?
 C11B C14B 1.4846 . ?
 C11B C12B 1.4946 . ?
 C13B H13G 0.9600 . ?
 C13B H13H 0.9600 . ?
 C13B H13I 0.9600 . ?
 C14B H14G 0.9600 . ?
 C14B H14H 0.9600 . ?
 C14B H14I 0.9600 . ?
 C12B H12G 0.9600 . ?
 C12B H12H 0.9600 . ?
 C12B H12I 0.9600 . ?
 C10A H10A 0.9600 . ?
 C10A H10B 0.9600 . ?
 C10A H10C 0.9600 . ?
 C10A C7A 1.4915 . ?
 C7A C8A 1.4789 . ?
 C7A C3A 1.4918 . ?
 C7A C9A 1.4869 . ?
 C8A H8AA 0.9600 . ?
 C8A H8AB 0.9600 . ?
 C8A H8AC 0.9600 . ?
 C9A H9AA 0.9600 . ?
 C9A H9AB 0.9600 . ?
 C9A H9AC 0.9600 . ?
 C14A H14A 0.9600 . ?
 C14A H14B 0.9600 . ?
 C14A H14C 0.9600 . ?
 C14A C11A 1.4793 . ?
 C11A C13A 1.4796 . ?
 C11A C12A 1.4952 . ?
 C11A C5A 1.4927 . ?
 C11A C13C 1.510(15) . ?
 C11A C14C 1.514(15) . ?
 C11A C12C 1.506(15) . ?
 C13A H13A 0.9600 . ?
 C13A H13B 0.9600 . ?
 C13A H13C 0.9600 . ?
 C12A H12A 0.9600 . ?
 C12A H12B 0.9600 . ?
 C12A H12C 0.9600 . ?
 C13C H13D 0.9600 . ?
 C13C H13E 0.9600 . ?
 C13C H13F 0.9600 . ?
 C14C H14D 0.9600 . ?
 C14C H14E 0.9600 . ?
 C14C H14F 0.9600 . ?
 C12C H12D 0.9600 . ?
 C12C H12E 0.9600 . ?
 C12C H12F 0.9600 . ?
 P2 F3 1.5775 . ?
 P2 F4 1.5852 . ?
 P2 F5 1.5760 . ?
 P2 F6 1.5859 . ?
 P2 F7 1.5951 . ?
 P2 F8 1.5944 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O2A Co1A O1A 91.2(12) . . ?
 O2A Co1A N4A 85.6(12) . . ?
 O2A Co1A N2A 173.9(13) . . ?
 O2A Co1A N1A 90.3(7) . . ?
 O2A Co1A N3A 92.1(6) . . ?
 O1A Co1A N3A 90.6(9) . . ?
 N4A Co1A O1A 176.3(9) . . ?
 N4A Co1A N2A 89.2(11) . . ?
 N4A Co1A N1A 79.5(9) . . ?
 N4A Co1A N3A 87.6(9) . . ?
 N2A Co1A O1A 93.9(12) . . ?
 N2A Co1A N3A 84.4(5) . . ?
 N1A Co1A O1A 102.5(9) . . ?
 N1A Co1A N2A 92.0(6) . . ?
 N1A Co1A N3A 166.6(10) . . ?
 O2B Co1B O1B 87.2(12) . . ?
 O2B Co1B N4B 89.7(12) . . ?
 O2B Co1B N1B 92.5(6) . . ?
 O2B Co1B N2B 177.6(12) . . ?
 O1B Co1B N1B 99.7(9) . . ?
 O1B Co1B N2B 94.4(12) . . ?
 N4B Co1B O1B 175.7(9) . . ?
 N4B Co1B N1B 83.5(9) . . ?
 N4B Co1B N2B 88.6(11) . . ?
 N3B Co1B O2B 91.4(6) . . ?
 N3B Co1B O1B 90.7(10) . . ?
 N3B Co1B N4B 86.4(11) . . ?
 N3B Co1B N1B 169.1(11) . . ?
 N3B Co1B N2B 86.8(5) . . ?
 N2B Co1B N1B 89.0(6) . . ?
 C2B O2B Co1B 113(2) . . ?
 C2A O2A Co1A 112(2) . . ?
 C1B O1B Co1B 101(2) . . ?
 C1A O1A Co1A 95(2) . . ?
 C15A N4A Co1A 107.4(18) . . ?
 C15A N4A C22A 114.3(15) . . ?
 C15A N4A C29A 119.3(17) . . ?
 C22A N4A Co1A 102(2) . . ?
 C29A N4A Co1A 97.8(19) . . ?
 C29A N4A C22A 113.1(13) . . ?
 C6A C1A O1A 109(2) . . ?
 C6A C1A C2A 121.6(13) . . ?
 C2A C1A O1A 129(2) . . ?
 C15B N4B Co1B 98(2) . . ?
 C15B N4B C22B 113.4(14) . . ?
 C29B N4B Co1B 102.9(18) . . ?
 C29B N4B C15B 120.2(18) . . ?
 C29B N4B C22B 113.5(15) . . ?
 C22B N4B Co1B 105(2) . . ?
 C1B C6B H6B 122.0 . . ?
 C5B C6B H6B 122.0 . . ?
 C5B C6B C1B 116.1(16) . . ?
 C1A C6A H6A 120.6 . . ?
 C1A C6A C5A 118.9(13) . . ?
 C5A C6A H6A 120.6 . . ?
 C6B C1B O1B 115(2) . . ?
 C2B C1B O1B 123(2) . . ?
 C2B C1B C6B 121.1(16) . . ?
 O2B C2B C1B 114(2) . . ?
 O2B C2B C3B 125(2) . . ?
 C3B C2B C1B 121.5(16) . . ?
 O2A C2A C1A 112(2) . . ?
 O2A C2A C3A 128(2) . . ?
 C1A C2A C3A 119.5(13) . . ?
 C3B C4B H4B 119.4 . . ?
 C5B C4B H4B 119.4 . . ?
 C5B C4B C3B 121.2(13) . . ?
 C3A C4A H4A 118.6 . . ?
 C3A C4A C5A 122.8(13) . . ?
 C5A C4A H4A 118.6 . . ?
 N4A C15A H15A 110.7 . . ?
 N4A C15A H15B 110.7 . . ?
 N4A C15A C16A 105.1(18) . . ?
 H15A C15A H15B 108.8 . . ?
 C16A C15A H15A 110.7 . . ?
 C16A C15A H15B 110.7 . . ?
 N4A C22A H22A 107.3 . . ?
 N4A C22A H22B 107.3 . . ?
 H22A C22A H22B 106.9 . . ?
 C23A C22A N4A 120(3) . . ?
 C23A C22A H22A 107.3 . . ?
 C23A C22A H22B 107.3 . . ?
 N4B C15B H15C 109.0 . . ?
 N4B C15B H15D 109.0 . . ?
 N4B C15B C16B 113(2) . . ?
 H15C C15B H15D 107.8 . . ?
 C16B C15B H15C 109.0 . . ?
 C16B C15B H15D 109.0 . . ?
 N4B C29B H29C 109.8 . . ?
 N4B C29B H29D 109.8 . . ?
 N4B C29B C30B 109(2) . . ?
 H29C C29B H29D 108.3 . . ?
 C30B C29B H29C 109.8 . . ?
 C30B C29B H29D 109.8 . . ?
 H28A C28A H28B 109.5 . . ?
 H28A C28A H28C 109.5 . . ?
 H28B C28A H28C 109.5 . . ?
 C27A C28A H28A 109.5 . . ?
 C27A C28A H28B 109.5 . . ?
 C27A C28A H28C 109.5 . . ?
 N4B C22B H22C 109.1 . . ?
 N4B C22B H22D 109.1 . . ?
 H22C C22B H22D 107.8 . . ?
 C23B C22B N4B 113(2) . . ?
 C23B C22B H22C 109.1 . . ?
 C23B C22B H22D 109.1 . . ?
 N4A C29A H29A 107.5 . . ?
 N4A C29A H29B 107.5 . . ?
 N4A C29A C30A 119(2) . . ?
 H29A C29A H29B 107.0 . . ?
 C30A C29A H29A 107.6 . . ?
 C30A C29A H29B 107.5 . . ?
 H28D C28B H28E 109.5 . . ?
 H28D C28B H28F 109.5 . . ?
 H28E C28B H28F 109.5 . . ?
 C27B C28B H28D 109.5 . . ?
 C27B C28B H28E 109.5 . . ?
 C27B C28B H28F 109.5 . . ?
 H21A C21A H21B 109.5 . . ?
 H21A C21A H21C 109.5 . . ?
 H21B C21A H21C 109.5 . . ?
 C20A C21A H21A 109.5 . . ?
 C20A C21A H21B 109.5 . . ?
 C20A C21A H21C 109.5 . . ?
 H21D C21B H21E 109.5 . . ?
 H21D C21B H21F 109.5 . . ?
 H21E C21B H21F 109.5 . . ?
 C20B C21B H21D 109.5 . . ?
 C20B C21B H21E 109.5 . . ?
 C20B C21B H21F 109.5 . . ?
 F4B P1B F5B 90.0 . . ?
 F4B P1B F6B 90.2 . . ?
 F1B P1B F4B 90.5 . . ?
 F1B P1B F2B 89.7 . . ?
 F1B P1B F3B 180.0 . . ?
 F1B P1B F5B 90.9 . . ?
 F1B P1B F6B 89.1 . . ?
 F2B P1B F4B 179.80(13) . . ?
 F2B P1B F5B 90.1 . . ?
 F2B P1B F6B 89.7 . . ?
 F3B P1B F4B 89.5 . . ?
 F3B P1B F2B 90.3 . . ?
 F3B P1B F5B 89.1 . . ?
 F3B P1B F6B 90.9 . . ?
 F6B P1B F5B 179.83(14) . . ?
 F5C P1C F4C 89.1 . . ?
 F5C P1C F6C 176.2 . . ?
 F5C P1C F3C 88.8 . . ?
 F5C P1C F2C 91.1 . . ?
 F1C P1C F5C 90.5 . . ?
 F1C P1C F4C 94.6 . . ?
 F1C P1C F6C 92.6 . . ?
 F1C P1C F3C 179.23(6) . . ?
 F1C P1C F2C 88.9 . . ?
 F6C P1C F4C 92.8 . . ?
 F6C P1C F2C 86.8 . . ?
 F3C P1C F4C 85.5 . . ?
 F3C P1C F6C 88.2 . . ?
 F3C P1C F2C 90.9 . . ?
 F2C P1C F4C 176.4 . . ?
 H34A C34A H34B 109.5 . . ?
 H34A C34A H34C 109.5 . . ?
 H34B C34A H34C 109.5 . . ?
 C33A C34A H34A 109.5 . . ?
 C33A C34A H34B 109.5 . . ?
 C33A C34A H34C 109.5 . . ?
 H35A C35B H35B 109.5 . . ?
 H35A C35B H35C 109.5 . . ?
 H35B C35B H35C 109.5 . . ?
 C34B C35B H35A 109.5 . . ?
 C34B C35B H35B 109.5 . . ?
 C34B C35B H35C 109.5 . . ?
 C16B N1B Co1B 111.4(14) . . ?
 C16B N1B C20B 116.1 . . ?
 C20B N1B Co1B 132.3(14) . . ?
 N1B C16B C15B 111.8(19) . . ?
 N1B C16B C17B 124.4 . . ?
 C17B C16B C15B 123.8(19) . . ?
 C16B C17B H17B 120.9 . . ?
 C18B C17B C16B 118.3 . . ?
 C18B C17B H17B 120.9 . . ?
 C17B C18B H18B 120.6 . . ?
 C17B C18B C19B 118.7 . . ?
 C19B C18B H18B 120.6 . . ?
 C18B C19B H19B 120.5 . . ?
 C18B C19B C20B 119.0 . . ?
 C20B C19B H19B 120.5 . . ?
 N1B C20B C21B 123(2) . . ?
 N1B C20B C19B 123.5 . . ?
 C19B C20B C21B 114(2) . . ?
 C30B N3B Co1B 111.0(15) . . ?
 C30B N3B C34B 116.2 . . ?
 C34B N3B Co1B 130.9(15) . . ?
 N3B C30B C29B 116.3(18) . . ?
 N3B C30B C31B 124.6 . . ?
 C31B C30B C29B 119.0(18) . . ?
 C30B C31B H31B 121.0 . . ?
 C32B C31B C30B 118.1 . . ?
 C32B C31B H31B 121.0 . . ?
 C31B C32B H32B 120.6 . . ?
 C31B C32B C33B 118.8 . . ?
 C33B C32B H32B 120.6 . . ?
 C32B C33B H33B 120.4 . . ?
 C32B C33B C34B 119.2 . . ?
 C34B C33B H33B 120.4 . . ?
 N3B C34B C35B 134(3) . . ?
 N3B C34B C33B 123.1 . . ?
 N3B C34B H34D 118.5 . . ?
 C33B C34B C35B 101(3) . . ?
 C33B C34B H34D 118.5 . . ?
 C23B N2B Co1B 108.1(15) . . ?
 C23B N2B C27B 115.6 . . ?
 C27B N2B Co1B 134.9(15) . . ?
 N2B C23B C22B 122.0(18) . . ?
 N2B C23B C24B 124.8 . . ?
 C24B C23B C22B 113.1(18) . . ?
 C23B C24B H24B 120.8 . . ?
 C25B C24B C23B 118.4 . . ?
 C25B C24B H24B 120.8 . . ?
 C24B C25B H25B 120.8 . . ?
 C24B C25B C26B 118.4 . . ?
 C26B C25B H25B 120.8 . . ?
 C25B C26B H26B 120.4 . . ?
 C25B C26B C27B 119.1 . . ?
 C27B C26B H26B 120.4 . . ?
 N2B C27B C28B 115(3) . . ?
 N2B C27B C26B 123.6 . . ?
 N2B C27B H27B 118.2 . . ?
 C26B C27B C28B 121(3) . . ?
 C26B C27B H27B 118.2 . . ?
 C23A N2A Co1A 112.0(18) . . ?
 C23A N2A C27A 115.8 . . ?
 C27A N2A Co1A 131.3(18) . . ?
 N2A C23A C22A 114(2) . . ?
 N2A C23A C24A 124.5 . . ?
 C24A C23A C22A 121(2) . . ?
 C23A C24A H24A 120.8 . . ?
 C25A C24A C23A 118.4 . . ?
 C25A C24A H24A 120.8 . . ?
 C24A C25A H25A 120.8 . . ?
 C26A C25A C24A 118.5 . . ?
 C26A C25A H25A 120.8 . . ?
 C25A C26A H26A 120.4 . . ?
 C25A C26A C27A 119.2 . . ?
 C27A C26A H26A 120.4 . . ?
 N2A C27A C28A 122(3) . . ?
 N2A C27A C26A 123.5 . . ?
 N2A C27A H27A 118.3 . . ?
 C26A C27A C28A 115(3) . . ?
 C26A C27A H27A 118.3 . . ?
 C20A N1A Co1A 128.9(14) . . ?
 C20A N1A C16A 116.0 . . ?
 C16A N1A Co1A 113.6(14) . . ?
 N1A C20A C21A 116(2) . . ?
 N1A C20A C19A 124.4 . . ?
 C19A C20A C21A 120(2) . . ?
 C20A C19A H19A 120.8 . . ?
 C18A C19A C20A 118.4 . . ?
 C18A C19A H19A 120.8 . . ?
 C19A C18A H18A 120.6 . . ?
 C17A C18A C19A 118.8 . . ?
 C17A C18A H18A 120.6 . . ?
 C18A C17A H17A 120.5 . . ?
 C18A C17A C16A 118.9 . . ?
 C16A C17A H17A 120.5 . . ?
 N1A C16A C15A 114.0(18) . . ?
 N1A C16A C17A 123.6 . . ?
 C17A C16A C15A 122.3(18) . . ?
 C30A N3A Co1A 111.2(13) . . ?
 C30A N3A C33A 116.3 . . ?
 C33A N3A Co1A 131.5(13) . . ?
 N3A C30A C29A 110.1(18) . . ?
 N3A C30A C31A 124.5 . . ?
 C31A C30A C29A 125.3(18) . . ?
 C30A C31A H31A 120.9 . . ?
 C32A C31A C30A 118.2 . . ?
 C32A C31A H31A 120.9 . . ?
 C31A C32A H32A 120.6 . . ?
 C31A C32A C1I 118.8 . . ?
 C1I C32A H32A 120.6 . . ?
 C32A C1I H1I 120.4 . . ?
 C32A C1I C33A 119.1 . . ?
 C33A C1I H1I 120.4 . . ?
 N3A C33A C34A 124(3) . . ?
 N3A C33A C1I 123.1 . . ?
 N3A C33A H33A 118.4 . . ?
 C1I C33A C34A 113(3) . . ?
 C1I C33A H33A 118.4 . . ?
 C2B C3B C7B 120.9(15) . . ?
 C4B C3B C2B 117.4(12) . . ?
 C4B C3B C7B 121.7(14) . . ?
 C3B C7B C9B 109.2 . . ?
 C3B C7B C10B 109.6 . . ?
 C8B C7B C3B 112.6 . . ?
 C8B C7B C9B 107.6 . . ?
 C8B C7B C10B 107.9 . . ?
 C9B C7B C10B 109.9 . . ?
 C7B C8B H8BA 109.5 . . ?
 C7B C8B H8BB 109.5 . . ?
 C7B C8B H8BC 109.5 . . ?
 H8BA C8B H8BB 109.5 . . ?
 H8BA C8B H8BC 109.5 . . ?
 H8BB C8B H8BC 109.5 . . ?
 C7B C9B H9BA 109.5 . . ?
 C7B C9B H9BB 109.5 . . ?
 C7B C9B H9BC 109.5 . . ?
 H9BA C9B H9BB 109.5 . . ?
 H9BA C9B H9BC 109.5 . . ?
 H9BB C9B H9BC 109.5 . . ?
 C7B C10B H10D 109.5 . . ?
 C7B C10B H10E 109.5 . . ?
 C7B C10B H10F 109.5 . . ?
 H10D C10B H10E 109.5 . . ?
 H10D C10B H10F 109.5 . . ?
 H10E C10B H10F 109.5 . . ?
 C6B C5B C11B 116.5(15) . . ?
 C4B C5B C6B 122.8(13) . . ?
 C4B C5B C11B 120.6(15) . . ?
 C5B C11B C12B 109.2 . . ?
 C13B C11B C5B 112.6 . . ?
 C13B C11B C14B 107.4 . . ?
 C13B C11B C12B 108.4 . . ?
 C14B C11B C5B 109.8 . . ?
 C14B C11B C12B 109.5 . . ?
 C11B C13B H13G 109.5 . . ?
 C11B C13B H13H 109.5 . . ?
 C11B C13B H13I 109.5 . . ?
 H13G C13B H13H 109.5 . . ?
 H13G C13B H13I 109.5 . . ?
 H13H C13B H13I 109.5 . . ?
 C11B C14B H14G 109.5 . . ?
 C11B C14B H14H 109.5 . . ?
 C11B C14B H14I 109.5 . . ?
 H14G C14B H14H 109.5 . . ?
 H14G C14B H14I 109.5 . . ?
 H14H C14B H14I 109.5 . . ?
 C11B C12B H12G 109.5 . . ?
 C11B C12B H12H 109.5 . . ?
 C11B C12B H12I 109.5 . . ?
 H12G C12B H12H 109.5 . . ?
 H12G C12B H12I 109.5 . . ?
 H12H C12B H12I 109.5 . . ?
 H10A C10A H10B 109.5 . . ?
 H10A C10A H10C 109.5 . . ?
 H10B C10A H10C 109.5 . . ?
 C7A C10A H10A 109.5 . . ?
 C7A C10A H10B 109.5 . . ?
 C7A C10A H10C 109.5 . . ?
 C10A C7A C3A 109.5 . . ?
 C8A C7A C10A 112.3 . . ?
 C8A C7A C3A 108.4 . . ?
 C8A C7A C9A 107.6 . . ?
 C9A C7A C10A 109.9 . . ?
 C9A C7A C3A 109.0 . . ?
 C7A C8A H8AA 109.5 . . ?
 C7A C8A H8AB 109.5 . . ?
 C7A C8A H8AC 109.5 . . ?
 H8AA C8A H8AB 109.5 . . ?
 H8AA C8A H8AC 109.5 . . ?
 H8AB C8A H8AC 109.5 . . ?
 C2A C3A C7A 120.3(14) . . ?
 C4A C3A C2A 118.1(12) . . ?
 C4A C3A C7A 121.5(13) . . ?
 C7A C9A H9AA 109.5 . . ?
 C7A C9A H9AB 109.5 . . ?
 C7A C9A H9AC 109.5 . . ?
 H9AA C9A H9AB 109.5 . . ?
 H9AA C9A H9AC 109.5 . . ?
 H9AB C9A H9AC 109.5 . . ?
 H14A C14A H14B 109.5 . . ?
 H14A C14A H14C 109.5 . . ?
 H14B C14A H14C 109.5 . . ?
 C11A C14A H14A 109.5 . . ?
 C11A C14A H14B 109.5 . . ?
 C11A C14A H14C 109.5 . . ?
 C14A C11A C13A 111.72(7) . . ?
 C14A C11A C12A 109.6 . . ?
 C14A C11A C5A 109.7 . . ?
 C13A C11A C12A 108.3 . . ?
 C13A C11A C5A 108.3 . . ?
 C5A C11A C12A 109.14(6) . . ?
 C5A C11A C13C 117(3) . . ?
 C5A C11A C14C 109(2) . . ?
 C5A C11A C12C 102(3) . . ?
 C13C C11A C14C 108.7(17) . . ?
 C12C C11A C13C 109.0(16) . . ?
 C12C C11A C14C 111.0(18) . . ?
 C11A C13A H13A 109.5 . . ?
 C11A C13A H13B 109.5 . . ?
 C11A C13A H13C 109.5 . . ?
 H13A C13A H13B 109.5 . . ?
 H13A C13A H13C 109.5 . . ?
 H13B C13A H13C 109.5 . . ?
 C11A C12A H12A 109.5 . . ?
 C11A C12A H12B 109.5 . . ?
 C11A C12A H12C 109.5 . . ?
 H12A C12A H12B 109.5 . . ?
 H12A C12A H12C 109.5 . . ?
 H12B C12A H12C 109.5 . . ?
 C6A C5A C11A 123.2(18) . . ?
 C4A C5A C6A 118.8(13) . . ?
 C4A C5A C11A 117.9(18) . . ?
 C11A C13C H13D 109.5 . . ?
 C11A C13C H13E 109.5 . . ?
 C11A C13C H13F 109.5 . . ?
 H13D C13C H13E 109.5 . . ?
 H13D C13C H13F 109.5 . . ?
 H13E C13C H13F 109.5 . . ?
 C11A C14C H14D 109.5 . . ?
 C11A C14C H14E 109.5 . . ?
 C11A C14C H14F 109.5 . . ?
 H14D C14C H14E 109.5 . . ?
 H14D C14C H14F 109.5 . . ?
 H14E C14C H14F 109.5 . . ?
 C11A C12C H12D 109.5 . . ?
 C11A C12C H12E 109.5 . . ?
 C11A C12C H12F 109.5 . . ?
 H12D C12C H12E 109.5 . . ?
 H12D C12C H12F 109.5 . . ?
 H12E C12C H12F 109.5 . . ?
 F3 P2 F4 89.6 . . ?
 F3 P2 F6 90.3 . . ?
 F3 P2 F7 89.8 . . ?
 F3 P2 F8 90.2 . . ?
 F4 P2 F6 179.9(3) . . ?
 F4 P2 F7 89.7 . . ?
 F4 P2 F8 90.3 . . ?
 F5 P2 F3 179.96(10) . . ?
 F5 P2 F4 90.4 . . ?
 F5 P2 F6 89.7 . . ?
 F5 P2 F7 90.2 . . ?
 F5 P2 F8 89.9 . . ?
 F6 P2 F7 90.3 . . ?
 F6 P2 F8 89.7 . . ?
 F8 P2 F7 179.95(13) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Co1A O2A C2A C1A 2.1(17) . . . . ?
 Co1A O2A C2A C3A -174.7(14) . . . . ?
 Co1A O1A C1A C6A 171.7(9) . . . . ?
 Co1A O1A C1A C2A -9.4(16) . . . . ?
 Co1A N4A C15A C16A 47.9(17) . . . . ?
 Co1A N4A C22A C23A 17.1(19) . . . . ?
 Co1A N4A C29A C30A -41(2) . . . . ?
 Co1A N2A C23A C22A 13.3(14) . . . . ?
 Co1A N2A C23A C24A -170.6(8) . . . . ?
 Co1A N2A C27A C28A -7(3) . . . . ?
 Co1A N2A C27A C26A 167.8(10) . . . . ?
 Co1A N1A C20A C21A -10.2(19) . . . . ?
 Co1A N1A C20A C19A 165.3(9) . . . . ?
 Co1A N1A C16A C15A 9.1(13) . . . . ?
 Co1A N1A C16A C17A -168.3(8) . . . . ?
 Co1A N3A C30A C29A -12.7(12) . . . . ?
 Co1A N3A C30A C31A 169.7(8) . . . . ?
 Co1A N3A C33A C34A 9(3) . . . . ?
 Co1A N3A C33A C1I -167.8(9) . . . . ?
 Co1B O2B C2B C1B 5.5(19) . . . . ?
 Co1B O2B C2B C3B -176.0(14) . . . . ?
 Co1B O1B C1B C6B 173.5(10) . . . . ?
 Co1B O1B C1B C2B -12.0(16) . . . . ?
 Co1B N4B C15B C16B 50(2) . . . . ?
 Co1B N4B C29B C30B -37.7(17) . . . . ?
 Co1B N4B C22B C23B 16.3(17) . . . . ?
 Co1B N1B C16B C15B 5.3(12) . . . . ?
 Co1B N1B C16B C17B -174.1(8) . . . . ?
 Co1B N1B C20B C21B -5(2) . . . . ?
 Co1B N1B C20B C19B 172.0(10) . . . . ?
 Co1B N3B C30B C29B -16.3(13) . . . . ?
 Co1B N3B C30B C31B 166.4(8) . . . . ?
 Co1B N3B C34B C35B -4(4) . . . . ?
 Co1B N3B C34B C33B -163.8(10) . . . . ?
 Co1B N2B C23B C22B 15.6(15) . . . . ?
 Co1B N2B C23B C24B -168.6(8) . . . . ?
 Co1B N2B C27B C28B -14(3) . . . . ?
 Co1B N2B C27B C26B 164.0(12) . . . . ?
 O2B C2B C3B C4B -178.9(19) . . . . ?
 O2B C2B C3B C7B -2(3) . . . . ?
 O2A C2A C3A C4A 172.9(19) . . . . ?
 O2A C2A C3A C7A -9(3) . . . . ?
 O1B C1B C2B O2B 5(2) . . . . ?
 O1B C1B C2B C3B -173.3(18) . . . . ?
 O1A C1A C6A C5A -179.9(16) . . . . ?
 O1A C1A C2A O2A 6(2) . . . . ?
 O1A C1A C2A C3A -176.9(16) . . . . ?
 N4A C15A C16A N1A -38(2) . . . . ?
 N4A C15A C16A C17A 139.8(14) . . . . ?
 N4A C22A C23A N2A -22(2) . . . . ?
 N4A C22A C23A C24A 162.0(13) . . . . ?
 N4A C29A C30A N3A 39(2) . . . . ?
 N4A C29A C30A C31A -143.4(17) . . . . ?
 C1A C6A C5A C4A -2(3) . . . . ?
 C1A C6A C5A C11A -179.8(17) . . . . ?
 C1A C2A C3A C4A -4(2) . . . . ?
 C1A C2A C3A C7A 174.5(12) . . . . ?
 N4B C15B C16B N1B -40(2) . . . . ?
 N4B C15B C16B C17B 139.9(18) . . . . ?
 N4B C29B C30B N3B 39(2) . . . . ?
 N4B C29B C30B C31B -143.7(14) . . . . ?
 N4B C22B C23B N2B -23(2) . . . . ?
 N4B C22B C23B C24B 160.8(12) . . . . ?
 C6B C1B C2B O2B 179.5(18) . . . . ?
 C6B C1B C2B C3B 0.9(18) . . . . ?
 C6B C5B C11B C13B -48.0(18) . . . . ?
 C6B C5B C11B C14B -167.5(18) . . . . ?
 C6B C5B C11B C12B 72.4(18) . . . . ?
 C6A C1A C2A O2A -175.3(15) . . . . ?
 C6A C1A C2A C3A 1.9(17) . . . . ?
 C1B C6B C5B C4B 1(3) . . . . ?
 C1B C6B C5B C11B -174.4(14) . . . . ?
 C1B C2B C3B C4B 0(3) . . . . ?
 C1B C2B C3B C7B 176.7(13) . . . . ?
 C2B C3B C7B C8B 61.2(15) . . . . ?
 C2B C3B C7B C9B -58.3(15) . . . . ?
 C2B C3B C7B C10B -178.7(15) . . . . ?
 C2A C1A C6A C5A 1.1(17) . . . . ?
 C4B C3B C7B C8B -121.8(19) . . . . ?
 C4B C3B C7B C9B 118.6(19) . . . . ?
 C4B C3B C7B C10B -1.8(19) . . . . ?
 C4B C5B C11B C13B 136(2) . . . . ?
 C4B C5B C11B C14B 16(2) . . . . ?
 C4B C5B C11B C12B -104(2) . . . . ?
 C15A N4A C22A C23A 132(3) . . . . ?
 C15A N4A C29A C30A -156(2) . . . . ?
 C22A N4A C15A C16A -64(3) . . . . ?
 C22A N4A C29A C30A 65(4) . . . . ?
 C22A C23A C24A C25A 176.6(17) . . . . ?
 C15B N4B C29B C30B -146(3) . . . . ?
 C15B N4B C22B C23B 123(3) . . . . ?
 C15B C16B C17B C18B -178.7(15) . . . . ?
 C29B N4B C15B C16B 160(3) . . . . ?
 C29B N4B C22B C23B -96(3) . . . . ?
 C29B C30B C31B C32B -176.4(14) . . . . ?
 C22B N4B C15B C16B -61(4) . . . . ?
 C22B N4B C29B C30B 75(3) . . . . ?
 C22B C23B C24B C25B 177.1(16) . . . . ?
 C29A N4A C15A C16A 158(3) . . . . ?
 C29A N4A C22A C23A -87(3) . . . . ?
 C29A C30A C31A C32A -176.3(15) . . . . ?
 C21A C20A C19A C18A 176(2) . . . . ?
 N1B C16B C17B C18B 0.7 . . . . ?
 C16B N1B C20B C21B -179(2) . . . . ?
 C16B N1B C20B C19B -1.0 . . . . ?
 C16B C17B C18B C19B -1.1 . . . . ?
 C17B C18B C19B C20B 0.5 . . . . ?
 C18B C19B C20B C21B 178.3(19) . . . . ?
 C18B C19B C20B N1B 0.6 . . . . ?
 C20B N1B C16B C15B 179.8(14) . . . . ?
 C20B N1B C16B C17B 0.3 . . . . ?
 N3B C30B C31B C32B 0.9 . . . . ?
 C30B N3B C34B C35B 159(4) . . . . ?
 C30B N3B C34B C33B -0.9 . . . . ?
 C30B C31B C32B C33B -1.2 . . . . ?
 C31B C32B C33B C34B 0.5 . . . . ?
 C32B C33B C34B C35B -165(3) . . . . ?
 C32B C33B C34B N3B 0.6 . . . . ?
 C34B N3B C30B C29B 177.5(14) . . . . ?
 C34B N3B C30B C31B 0.2 . . . . ?
 N2B C23B C24B C25B 1.0 . . . . ?
 C23B N2B C27B C28B -179(3) . . . . ?
 C23B N2B C27B C26B -0.7 . . . . ?
 C23B C24B C25B C26B -1.3 . . . . ?
 C24B C25B C26B C27B 0.7 . . . . ?
 C25B C26B C27B C28B 179(3) . . . . ?
 C25B C26B C27B N2B 0.3 . . . . ?
 C27B N2B C23B C22B -175.8(17) . . . . ?
 C27B N2B C23B C24B 0.0 . . . . ?
 N2A C23A C24A C25A 0.8 . . . . ?
 C23A N2A C27A C28A -175(3) . . . . ?
 C23A N2A C27A C26A -0.9 . . . . ?
 C23A C24A C25A C26A -1.2 . . . . ?
 C24A C25A C26A C27A 0.7 . . . . ?
 C25A C26A C27A C28A 175(3) . . . . ?
 C25A C26A C27A N2A 0.4 . . . . ?
 C27A N2A C23A C22A -175.9(16) . . . . ?
 C27A N2A C23A C24A 0.3 . . . . ?
 N1A C20A C19A C18A 0.9 . . . . ?
 C20A N1A C16A C15A 176.5(14) . . . . ?
 C20A N1A C16A C17A -0.8 . . . . ?
 C20A C19A C18A C17A -1.2 . . . . ?
 C19A C18A C17A C16A 0.6 . . . . ?
 C18A C17A C16A C15A -176.7(15) . . . . ?
 C18A C17A C16A N1A 0.5 . . . . ?
 C16A N1A C20A C21A -175(2) . . . . ?
 C16A N1A C20A C19A 0.1 . . . . ?
 N3A C30A C31A C32A 0.9 . . . . ?
 C30A N3A C33A C34A 176(3) . . . . ?
 C30A N3A C33A C1I -0.8 . . . . ?
 C30A C31A C32A C1I -1.2 . . . . ?
 C31A C32A C1I C33A 0.6 . . . . ?
 C32A C1I C33A C34A -176(3) . . . . ?
 C32A C1I C33A N3A 0.4 . . . . ?
 C33A N3A C30A C29A 177.7(13) . . . . ?
 C33A N3A C30A C31A 0.1 . . . . ?
 C3B C4B C5B C6B -1(3) . . . . ?
 C3B C4B C5B C11B 174.6(17) . . . . ?
 C5B C6B C1B O1B 173.3(16) . . . . ?
 C5B C6B C1B C2B -1.4(17) . . . . ?
 C5B C4B C3B C2B 1(3) . . . . ?
 C5B C4B C3B C7B -176.6(17) . . . . ?
 C10A C7A C3A C2A -176.0(14) . . . . ?
 C10A C7A C3A C4A 2.1(18) . . . . ?
 C8A C7A C3A C2A 61.2(14) . . . . ?
 C8A C7A C3A C4A -120.7(18) . . . . ?
 C3A C4A C5A C6A 0(3) . . . . ?
 C3A C4A C5A C11A 178.1(18) . . . . ?
 C9A C7A C3A C2A -55.7(14) . . . . ?
 C9A C7A C3A C4A 122.4(18) . . . . ?
 C14A C11A C5A C6A 134(8) . . . . ?
 C14A C11A C5A C4A -44(8) . . . . ?
 C13A C11A C5A C6A -104(8) . . . . ?
 C13A C11A C5A C4A 78(8) . . . . ?
 C12A C11A C5A C6A 14(8) . . . . ?
 C12A C11A C5A C4A -164(8) . . . . ?
 C5A C4A C3A C2A 3(3) . . . . ?
 C5A C4A C3A C7A -175.5(17) . . . . ?
 C13C C11A C5A C6A -172.3(18) . . . . ?
 C13C C11A C5A C4A 10(3) . . . . ?
 C14C C11A C5A C6A 64(2) . . . . ?
 C14C C11A C5A C4A -114(2) . . . . ?
 C12C C11A C5A C6A -54(2) . . . . ?
 C12C C11A C5A C4A 129(2) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 320 electrons were 
found in a volume of 1268Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Unit Cell 
which account for 400 electrons 
per unit cell.
;
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.561 0.117 0.204 316.9 79.9 '2 C7H8'
 2 -0.568 -0.117 0.796 316.9 80.3 '2 C7H8'
 3 -0.695 0.383 0.704 316.9 80.0 '2 C7H8'
 4 0.112 0.617 0.296 316.9 80.2 '2 C7H8'

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;


data_Me2tpa_1300MPa
_audit_creation_date               2024-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;

_publ_contact_author_name        'Stephen A. Moggach'                                
_publ_contact_author_address                                                    
;                                                                               
Prof Stephen Moggach
Professor of Structural Chemistry
Chemistry, M310
School of Molecular Sciences
The University of Western Australia
35 Stirling Hwy, Crawley, WA 6009
AUSTRALIA
;                                                                               
                                                                                
_publ_contact_author_phone       '+61 8 6488 7107'                              
_publ_contact_author_email       'stephen.moggach@uwa.edu.au'            
        

_chemical_name_common             'Co(Me2tpa)(dbdiox)'
_chemical_name_systematic          
'Cobalt(bis(2-pyridyl-3-methyl)(pyridyl)amine)(3,5-di-tert-butyl-1,2-dioxolene)'
_chemical_formula_moiety           'C34 H42 Co N4 O2, [P F6], [C7 H8]'
_chemical_formula_sum              'C41 H50 Co F6 N4 O2 P'
_chemical_formula_weight           834.75
_chemical_melting_point            ?

#CIF VALIDATION:

# start Validation Reply Form

_vrf_ATOM007_Me2tpa_1300MPa
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured. This meant that
the anisotropic displacements parameters could not be refined.
;

_vrf_THETM01_Me2tpa_1300MPa
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT029_Me2tpa_1300MPa
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.492 Why?
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT084_Me2tpa_1300MPa
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.51 Report
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT201_Me2tpa_1300MPa
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 82 Report
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured. This meant that
the anisotropic displacements parameters could not be refined.
;

_vrf_PLAT082_Me2tpa_1300MPa
;
PROBLEM: High R1 Value .................................. 0.18 Report
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT242_Me2tpa_1300MPa
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of C11B Check
RESPONSE: C11B is the central atom of a tertiary-butyl group. The
three methyl groups connected to it are free to rotate.
;

_vrf_PLAT341_Me2tpa_1300MPa
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03386 Ang.
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT910_Me2tpa_1300MPa
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 29 Note
RESPONSE: See below for sections 4 and 5 of PLATON ckf.
Section 4
===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured Total Missing
-------------------------------------------------------------------------------

Note: The Reported Completeness refers to the Actual H,K,L Index Range


Section 5
===============================================================================
R-Value Statistics as a Function of Resolution (in Resolution Shell)
===============================================================================
Theta sin(Th)/L    #     R1    wR2      S     Rs av(I/SigW)   av(I)    av(SigW)
-------------------------------------------------------------------------------
 12.38  0.302    907  0.171  0.527  2.467  0.060   4.10     9903.81     1885.70
 15.68  0.380    807  0.181  0.471  1.901  0.120   3.44     2839.66      630.06
 18.02  0.435    741  0.185  0.523  1.543  0.241   2.25     1311.93      430.67
 18.33  0.442     98  0.152  0.590  1.446  0.331   1.79      990.21      414.30

R(sig) = sum(sig(I)) / sum(I) =  0.0878

-------------------------------------------------------------------------------
From FCF: R1 = 0.1756(   1784), wR2 = 0.5096(   2553), S =   2.116
From CIF: R1 = 0.1756(   1784), wR2 = 0.5096(   2553), S =   2.116, Npar =  230

No (SHELXL) Optimized Weights:  wR2 = 1.0543         , S =   17.06
;

_vrf_PLAT911_Me2tpa_1300MPa
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.442 687 Report
RESPONSE: See response to previous query (PLAT910).
;

_vrf_PLAT973_Me2tpa_1300MPa
;
PROBLEM: Check Calcd Positive Resid. Density on Co1B 1.98 eA-3
RESPONSE: This is likely an artefact from a poor absorption correction.
;

# end Validation Reply Form

loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     11.0961(5)
_cell_length_b                     30.2754(17)
_cell_length_c                     21.366(10)
_cell_angle_alpha                  90
_cell_angle_beta                   94.166(10)
_cell_angle_gamma                  90
_cell_volume                       7159(3)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      9483
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        23.4820
_cell_measurement_theta_min        3.3460
_shelx_estimated_absorpt_T_max     0.971
_shelx_estimated_absorpt_T_min     0.927
_exptl_absorpt_coefficient_mu      0.60
_exptl_absorpt_correction_T_max    0.7442
_exptl_absorpt_correction_T_min    0.2511
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1468 before and 0.0891 after correction.
The Ratio of minimum to maximum transmission is 0.3374.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dull red'
_exptl_crystal_colour_lustre       dull
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.549
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               3488
_exptl_crystal_size_max            0.13
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1748
_diffrn_reflns_av_unetI/netI       0.0878
_diffrn_reflns_Laue_measured_fraction_full  0.492
_diffrn_reflns_Laue_measured_fraction_max  0.492
_diffrn_reflns_limit_h_max         9
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         26
_diffrn_reflns_limit_k_min         -26
_diffrn_reflns_limit_l_max         8
_diffrn_reflns_limit_l_min         -8
_diffrn_reflns_number              23264
_diffrn_reflns_point_group_measured_fraction_full  0.492
_diffrn_reflns_point_group_measured_fraction_max  0.492
_diffrn_reflns_theta_full          18.328
_diffrn_reflns_theta_max           18.328
_diffrn_reflns_theta_min           3.261
_diffrn_ambient_temperature        293(2)
_diffrn_ambient_pressure           1300000
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.492
_diffrn_measured_fraction_theta_max  0.492
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -40.00 -15.00   0.50  220.00    --   13.12  77.00 -20.00   50
  2  ω     -1.00  24.00   0.50  220.00    --   13.12 -77.00-145.00   50
  3  ω    -30.00  -5.00   0.50  220.00    --  -13.27  77.00 -20.00   50
  4  ω    -13.00  12.00   0.50  220.00    --  -13.27 -77.00-145.00   50
  5  ω    -18.00   8.00   0.50  220.00    --   13.12 -40.00  12.00   52
  6  ω     31.00  66.00   0.50  220.00    --   13.12 -99.00-150.00   70
  7  ω    -43.00  -7.00   0.50  220.00    --   13.12  40.00 167.00   72
  8  ω      8.00  42.00   0.50  220.00    --   13.12 -82.00  29.00   68
  9  ω     35.00  63.00   0.50  220.00    --   13.12 -57.00-180.00   56
 10  ω     51.00  76.00   0.50  220.00    --   13.12 -97.00-143.00   50
 11  ω    -37.00  11.00   0.50  220.00    --   13.12  26.00  -8.00   96
 12  ω    -40.00  -1.00   0.50  220.00    --   13.12  53.00 -17.00   78
 13  ω      3.00  30.00   0.50  220.00    --   13.12 -57.00-180.00   54
 14  ω     -3.00  47.00   0.50  220.00    --  -13.27 -97.00  35.00  100
 15  ω     14.00  40.00   0.50  220.00    --  -13.27 -82.00-151.00   52
 16  ω     30.00  51.00   0.50  220.00    --  -13.27 -99.00-150.00   42
 17  ω   -105.00 -74.00   0.50  220.00    --  -13.27-178.00 -90.00   62
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Rigaku XtaLAB Synergy S'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1784
_reflns_number_total               2553
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max           1.680
_refine_diff_density_min           -0.830
_refine_diff_density_rms           0.204
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     2.116
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       230
_refine_ls_number_reflns           2553
_refine_ls_number_restraints       269
_refine_ls_R_factor_all            0.2284
_refine_ls_R_factor_gt             0.1756
_refine_ls_restrained_S_all        2.066
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.4431
_refine_ls_wR_factor_ref           0.5096
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All H(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 C20A-C21A = C33A-C34A = C28A-C27A = C21B-C20B = C35B-C34B = C28B-C27B
 1.43 with sigma of 0.02
 N4A-C15A = N4A-C29A = N4A-C22A = N4B-C15B = N4B-C22B = N4B-C29B
 1.473 with sigma of 0.02
 C22A-C23A = C29A-C30A = C16A-C15A = C16B-C15B = C30B-C29B = C22B-C23B
 1.493 with sigma of 0.02
 C3A-C2A = C4A-C3A = C5A-C4A = C6A-C5A = C6A-C1A = C2A-C1A = C3B-C2B = C4B-C3B
 = C5B-C4B = C6B-C5B = C6B-C1B = C2B-C1B
 1.4 with sigma of 0.02
 C3B-C5B
 2.4 with sigma of 0.02
 C4B-C6B
 2.4 with sigma of 0.02
 C5B-C1B
 2.4 with sigma of 0.02
 C1B-C3B
 2.4 with sigma of 0.02
 C2B-C4B
 2.4 with sigma of 0.02
 C2A-C4A
 2.4 with sigma of 0.02
 C3A-C5A
 2.4 with sigma of 0.02
 C4A-C6A
 2.4 with sigma of 0.02
 C5A-C1A
 2.4 with sigma of 0.02
 C6A-C2A
 2.4 with sigma of 0.02
 C1A-C3A
 2.4 with sigma of 0.02
 N2A-C23A \\sim N2A-C27A
 with sigma of 0.02
 C14C-C11A \\sim C13C-C11A \\sim C13A-C11A \\sim C12C-C11A \\sim C12A-C11A
\\sim C11A-C14A
 with sigma of 0.02
 C13C-C14C \\sim C14C-C12C
 with sigma of 0.02
 C14A-C11A \\sim C14C-C11A
 with sigma of 0.02
 C14C-C12C \\sim C12C-C13C
 with sigma of 0.02
 C11B-C13B \\sim C11B-C14B \\sim C11B-C12B \\sim C11B-C5B
 with sigma of 0.02
 C12C-C13C \\sim C13C-C14C
 with sigma of 0.02
 C11A-C13A \\sim C11A-C13C
 with sigma of 0.02
 C7B-C8B \\sim C7B-C9B \\sim C7B-C10B \\sim C7B-C3B
 with sigma of 0.02
 C13B-C14B \\sim C13B-C12B \\sim C14B-C12B
 with sigma of 0.04
 C23A-C24A \\sim C24A-C25A \\sim C25A-C26A \\sim C26A-C27A
 with sigma of 0.02
 C5B-C13B \\sim C5B-C14B \\sim C5B-C12B
 with sigma of 0.04
 C8B-C9B \\sim C8B-C10B \\sim C9B-C10B
 with sigma of 0.04
 N2A-C26A \\sim N2A-C24A
 with sigma of 0.04
 C3B-C8B \\sim C3B-C9B \\sim C3B-C10B
 with sigma of 0.04
 C4B-C5B \\sim C3B-C4B \\sim C4A-C3A \\sim C4A-C5A
 with sigma of 0.02
 C25A-C27A \\sim C25A-C23A \\sim C26A-C24A \\sim C27A-C23A
 with sigma of 0.04
 C6A-C5A \\sim C2A-C3A \\sim C3B-C2B \\sim C6B-C5B
 with sigma of 0.02
 C4B-C5B \\sim C4A-C5A
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 N1A-C20A \\sim N1A-C16A
 with sigma of 0.02
 C20A-C19A \\sim C19A-C18A \\sim C18A-C17A \\sim C17A-C16A
 with sigma of 0.02
 N1A-C17A \\sim N1A-C19A
 with sigma of 0.04
 C18A-C16A \\sim C18A-C20A \\sim C17A-C19A \\sim C16A-C20A
 with sigma of 0.04
 C7A-C8A \\sim C7A-C3A \\sim C7A-C9A \\sim C7A-C10A
 with sigma of 0.02
 C8A-C3A \\sim C8A-C9A \\sim C3A-C9A
 with sigma of 0.04
 C10A-C8A \\sim C10A-C3A \\sim C10A-C9A
 with sigma of 0.04
 N3A-C30A \\sim N3A-C33A
 with sigma of 0.02
 C30A-C31A \\sim C31A-C32A \\sim C32A-C1I \\sim C1I-C33A
 with sigma of 0.02
 C11A-C13A \\sim C11A-C12A \\sim C11A-C5A \\sim C11A-C14A
 with sigma of 0.02
 N3A-C1I \\sim N3A-C31A
 with sigma of 0.04
 C13A-C12A \\sim C13A-C5A \\sim C12A-C5A
 with sigma of 0.04
 C14A-C13A \\sim C14A-C12A \\sim C14A-C5A
 with sigma of 0.04
 C32A-C33A \\sim C32A-C30A \\sim C1I-C31A \\sim C33A-C30A
 with sigma of 0.04
 C4A-C3A \\sim C3B-C4B
 with sigma of 0.02
 C3B-C2B \\sim C2A-C3A
 with sigma of 0.02
 C11A-C12A \\sim C11A-C12C
 with sigma of 0.02
 C29B-C22B \\sim C22B-C15B
 with sigma of 0.02
 C22B-C15B \\sim C15B-C29B
 with sigma of 0.02
 C15B-C29B \\sim C29B-C22B
 with sigma of 0.02
 C15A-C29A \\sim C29A-C22A
 with sigma of 0.02
 C29A-C22A \\sim C22A-C15A
 with sigma of 0.02
 C22A-C15A \\sim C15A-C29A
 with sigma of 0.02
 C2B-C1B \\sim C2A-C1A
 with sigma of 0.02
 P2-F3 \\sim P2-F4 \\sim P2-F5 \\sim P2-F6 \\sim P2-F7 \\sim P2-F8
 with sigma of 0.02
 F3-F4 \\sim F3-F6 \\sim F3-F7 \\sim F3-F8 \\sim F5-F4 \\sim F5-F6 \\sim F5-F7
\\sim F5-F8
 with sigma of 0.04
 F3-F5 \\sim F4-F6 \\sim F8-F7
 with sigma of 0.05
3. Restrained planarity
 C6B, C1B, C2B, C4B, C3B, C5B
 with sigma of 0.1
 N2A, C23A, C24A, C25A, C26A, C27A
 with sigma of 0.1
 N1A, C20A, C19A, C18A, C17A, C16A
 with sigma of 0.1
 N3A, C30A, C31A, C32A, C1I, C33A
 with sigma of 0.1
 C1A, C6A, C2A, C4A, C3A, C5A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C5B \\sim C11B \\sim C13B \\sim C14B \\sim C12B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C3B \\sim C7B \\sim C8B \\sim C9B \\sim C10B: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N2A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N1A \\sim C20A \\sim C19A \\sim C18A \\sim C17A \\sim C16A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C10A \\sim C7A \\sim C8A \\sim C3A \\sim C9A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C14A \\sim C11A \\sim C13A \\sim C12A \\sim C5A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
N3A \\sim C30A \\sim C31A \\sim C32A \\sim C1I \\sim C33A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
P2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uiso(C28B) = Uiso(C21B) = Uiso(C35B)
Uiso(C13A) = Uiso(C13C) = Uiso(C14A) = Uiso(C14C) = Uiso(C12A) = Uiso(C12C)
Uiso(P1B) = Uiso(P2)
Uiso(F1B) = Uiso(F2B) = Uiso(F6B) = Uiso(F6) = Uiso(F7) = Uiso(F5) = Uiso(F5B)
= Uiso(F4) = Uiso(F4B) = Uiso(F8) = Uiso(F3B) = Uiso(F3)
Uiso(C28A) = Uiso(C21A) = Uiso(C34A)
Uiso(N2B) = Uiso(C23B) = Uiso(C24B) = Uiso(C25B) = Uiso(C26B) = Uiso(C27B)
Uiso(N3B) = Uiso(C30B) = Uiso(C31B) = Uiso(C32B) = Uiso(C33B) = Uiso(C34B)
Uiso(N4B) = Uiso(C29B) = Uiso(C22B) = Uiso(C15B)
Uiso(N1B) = Uiso(C16B) = Uiso(C17B) = Uiso(C18B) = Uiso(C19B) = Uiso(C20B)
Uiso(O2B) = Uiso(O1B)
Uiso(C6B) = Uiso(C1B) = Uiso(C2B) = Uiso(C4B) = Uiso(C3B) = Uiso(C5B)
Uiso(N3A) = Uiso(C30A) = Uiso(C31A) = Uiso(C32A) = Uiso(C1I) = Uiso(C33A) =
Uiso(H8Aa)
Uiso(C29A) = Uiso(N4A) = Uiso(C22A) = Uiso(C15A)
Uiso(N2A) = Uiso(C23A) = Uiso(C24A) = Uiso(C25A) = Uiso(C26A) = Uiso(C27A)
Uiso(N1A) = Uiso(C20A) = Uiso(C19A) = Uiso(C18A) = Uiso(C16A) = Uiso(C17A)
Uiso(O1A) = Uiso(O2A)
Uiso(C1A) = Uiso(C6A) = Uiso(C2A) = Uiso(C4A) = Uiso(C3A) = Uiso(C5A)
5. Rigid body (RIGU) restrains
 C5B, C11B, C13B, C14B, C12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3B, C7B, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C23A, C24A, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1A, C20A, C19A, C18A, C17A, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10A, C7A, C8A, C3A, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14A, C11A, C13A, C12A, C5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1C, P1C, F5C, F3C, F6C, F2C, F4C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F3, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29A, C30A, C31A, C32A, C1I, C33A, N3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28B, C27B, C26B, C25B, C24B, C23B, N2B, C22B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3A, C30A, C31A, C32A, C1I, C33A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C28B, C26B, C25B, C24B, C23B, N2B, C27B, C22B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1B, C16B, C17B, C18B, C19B, C20B, C21B
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
6. Others
 Sof(C28B)=Sof(H28d)=Sof(H28e)=Sof(H28f)=Sof(H34d)=1-FVAR(1)
 Sof(C35B)=Sof(H35a)=Sof(H35b)=Sof(H35c)=Sof(H27B)=FVAR(1)
 Sof(C34A)=Sof(H34a)=Sof(H34b)=Sof(H34c)=Sof(H27A)=1-FVAR(2)
 Sof(C28A)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(H33A)=FVAR(2)
 Sof(C13C)=Sof(H13d)=Sof(H13e)=Sof(H13f)=Sof(C14C)=Sof(H14d)=Sof(H14e)=
 Sof(H14f)=Sof(C12C)=Sof(H12d)=Sof(H12e)=Sof(H12f)=1-FVAR(3)
 Sof(C14A)=Sof(H14a)=Sof(H14b)=Sof(H14c)=Sof(C13A)=Sof(H13a)=Sof(H13b)=
 Sof(H13c)=Sof(C12A)=Sof(H12a)=Sof(H12b)=Sof(H12c)=FVAR(3)
 Sof(P1B)=Sof(F4B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F5B)=Sof(F6B)=1-FVAR(4)
 Sof(P2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(4)
7.a Free rotating group:
 P1B(F4B,F1B,F2B,F3B,F5B,F6B), P1C(F5C,F1C,F4C,F6C,F3C,F2C), N1B(C16B,C17B,
 C18B,C19B,C20B), N3B(C30B,C31B,C32B,C33B,C34B), N2B(C23B,C24B,C25B,C26B,C27B),
 N2A(C23A,C24A,C25A,C26A,C27A), N1A(C20A,C19A,C18A,C17A,C16A), N3A(C30A,C31A,
 C32A,C1I,C33A), C3B(C7B,C8B,C9B,C10B), C5B(C11B,C13B,C14B,C12B), C10A(C7A,C8A,
 C3A,C9A), C14A(C11A,C13A,C12A,C5A), P2(F3,F4,F5,F6,F7,F8)
7.b Secondary CH2 refined with riding coordinates:
 C15A(H15a,H15b), C22A(H22a,H22b), C15B(H15c,H15d), C29B(H29c,H29d), C22B(H22c,
 H22d), C29A(H29a,H29b)
7.c Me refined with riding coordinates:
 C35B(H35a,H35b,H35c), C13B(H13g,H13h,H13i), C14B(H14g,H14h,H14i), C12B(H12g,
 H12h,H12i), C13C(H13d,H13e,H13f), C14C(H14d,H14e,H14f)
7.d Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6A(H6A), C4B(H4B), C4A(H4A), C17B(H17B), C18B(H18B), C19B(H19B),
 C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34d), C24B(H24B), C25B(H25B),
 C26B(H26B), C27B(H27B), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A),
 C19A(H19A), C18A(H18A), C17A(H17A), C31A(H31A), C32A(H32A), C1I(H1I),
 C33A(H33A)
7.e Idealised Me refined as rotating group:
 C28A(H28a,H28b,H28c), C28B(H28d,H28e,H28f), C21A(H21a,H21b,H21c), C21B(H21d,
 H21e,H21f), C34A(H34a,H34b,H34c), C8B(H8Ba,H8Bb,H8Bc), C9B(H9Ba,H9Bb,H9Bc),
 C10B(H10d,H10e,H10f), C10A(H10a,H10b,H10c), C8A(H8Aa,H8Ab,H8Ac), C9A(H9Aa,H9Ab,
 H9Ac), C14A(H14a,H14b,H14c), C13A(H13a,H13b,H13c), C12A(H12a,H12b,H12c),
 C12C(H12d,H12e,H12f)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Co1A Co 0.0505(3) 0.64011(11) 0.5349(4) 0.0317(17) Uiso 1 1 d . . . . .
 Co1B Co 0.4762(3) 0.62557(11) 0.0513(4) 0.0332(17) Uiso 1 1 d . . . . .
 O2B O 0.3216(15) 0.6017(5) 0.0739(19) 0.045(4) Uiso 1 1 d . . . . .
 O2A O 0.2045(15) 0.6209(5) 0.5163(18) 0.038(4) Uiso 1 1 d . . . . .
 O1B O 0.4170(16) 0.6247(5) -0.034(2) 0.045(4) Uiso 1 1 d . . . . .
 O1A O 0.1005(15) 0.6325(5) 0.6260(19) 0.038(4) Uiso 1 1 d . . . . .
 N4A N 0.0100(15) 0.6488(6) 0.444(2) 0.049(5) Uiso 1 1 d D . . . .
 C1A C 0.2307(15) 0.6255(5) 0.6201(15) 0.033(4) Uiso 1 1 d D . . . .
 N4B N 0.5189(15) 0.6268(6) 0.141(2) 0.051(5) Uiso 1 1 d D . . . .
 C6B C 0.2292(19) 0.6189(7) -0.0898(15) 0.043(4) Uiso 1 1 d D . . . .
 H6B H 0.263076 0.627791 -0.126324 0.051 Uiso 1 1 calc R U . . .
 C6A C 0.2972(17) 0.6247(6) 0.6780(14) 0.033(4) Uiso 1 1 d D . . . .
 H6A H 0.259187 0.628202 0.715014 0.040 Uiso 1 1 calc R U . . .
 C1B C 0.2995(17) 0.6160(6) -0.0333(15) 0.043(4) Uiso 1 1 d D . . . .
 C2B C 0.2468(18) 0.6021(7) 0.0202(15) 0.043(4) Uiso 1 1 d D . . . .
 C2A C 0.2858(18) 0.6172(6) 0.5652(14) 0.033(4) Uiso 1 1 d D . . . .
 C4B C 0.0563(17) 0.5924(8) -0.0380(13) 0.043(4) Uiso 1 1 d D . . . .
 H4B H -0.024527 0.584007 -0.040213 0.051 Uiso 1 1 calc R U . . .
 C4A C 0.4751(16) 0.6075(7) 0.6249(12) 0.033(4) Uiso 1 1 d D . . . .
 H4A H 0.557191 0.600971 0.626934 0.040 Uiso 1 1 calc R U . . .
 C15A C 0.0325(19) 0.6053(6) 0.4172(17) 0.049(5) Uiso 1 1 d D . . . .
 H15A H 0.118586 0.599373 0.418853 0.059 Uiso 1 1 calc R U . . .
 H15B H 0.000734 0.604228 0.373673 0.059 Uiso 1 1 calc R U . . .
 C22A C -0.1204(16) 0.6626(7) 0.4377(19) 0.049(5) Uiso 1 1 d D . . . .
 H22A H -0.129014 0.686436 0.407455 0.059 Uiso 1 1 calc R U . . .
 H22B H -0.168055 0.637897 0.420819 0.059 Uiso 1 1 calc R U . . .
 C15B C 0.499(2) 0.5804(6) 0.1579(18) 0.051(5) Uiso 1 1 d D . . . .
 H15C H 0.413345 0.573775 0.154788 0.062 Uiso 1 1 calc R U . . .
 H15D H 0.530940 0.574760 0.200617 0.062 Uiso 1 1 calc R U . . .
 C29B C 0.4352(19) 0.6594(6) 0.1654(17) 0.051(5) Uiso 1 1 d D . . . .
 H29C H 0.464775 0.669068 0.206985 0.062 Uiso 1 1 calc R U . . .
 H29D H 0.356119 0.646235 0.168183 0.062 Uiso 1 1 calc R U . . .
 C28A C -0.097(4) 0.6686(14) 0.657(2) 0.053(8) Uiso 0.62(4) 1 d D . P A 1
 H28A H -0.040317 0.645147 0.651972 0.079 Uiso 0.62(4) 1 calc R U P A 1
 H28B H -0.151693 0.660359 0.687656 0.079 Uiso 0.62(4) 1 calc R U P A 1
 H28C H -0.054345 0.694924 0.670303 0.079 Uiso 0.62(4) 1 calc R U P A 1
 C22B C 0.6505(16) 0.6405(7) 0.1517(18) 0.051(5) Uiso 1 1 d D . . . .
 H22C H 0.658862 0.662595 0.184639 0.062 Uiso 1 1 calc R U . . .
 H22D H 0.699094 0.615121 0.165081 0.062 Uiso 1 1 calc R U . . .
 C29A C 0.0949(19) 0.6840(6) 0.4347(17) 0.049(5) Uiso 1 1 d D . . . .
 H29A H 0.074678 0.697095 0.393842 0.059 Uiso 1 1 calc R U . . .
 H29B H 0.175051 0.671256 0.433938 0.059 Uiso 1 1 calc R U . . .
 C28B C 0.620(4) 0.6659(15) -0.069(2) 0.061(9) Uiso 0.61(4) 1 d D . P B 1
 H28D H 0.559572 0.643215 -0.068570 0.092 Uiso 0.61(4) 1 calc R U P B 1
 H28E H 0.675688 0.659191 -0.099597 0.092 Uiso 0.61(4) 1 calc R U P B 1
 H28F H 0.581780 0.693799 -0.078387 0.092 Uiso 0.61(4) 1 calc R U P B 1
 C21A C -0.071(2) 0.5659(9) 0.6135(14) 0.053(8) Uiso 1 1 d D . . . .
 H21A H -0.015037 0.589990 0.620195 0.079 Uiso 1 1 calc R U . . .
 H21B H -0.044891 0.541620 0.640202 0.079 Uiso 1 1 calc R U . . .
 H21C H -0.149846 0.575173 0.623293 0.079 Uiso 1 1 calc R U . . .
 C21B C 0.613(3) 0.5535(9) -0.0481(15) 0.061(9) Uiso 1 1 d D . . . .
 H21D H 0.542011 0.569425 -0.063114 0.092 Uiso 1 1 calc R U . . .
 H21E H 0.620299 0.527198 -0.072765 0.092 Uiso 1 1 calc R U . . .
 H21F H 0.683034 0.571701 -0.051663 0.092 Uiso 1 1 calc R U . . .
 P1B P -0.2197(13) 0.7417(4) 0.2885(15) 0.072(5) Uiso 0.621(17) 1 d G . P C 1
 F4B F -0.299(2) 0.7283(9) 0.3433(18) 0.111(5) Uiso 0.621(17) 1 d G . P C 1
 F1B F -0.181(2) 0.6935(4) 0.2808(19) 0.111(5) Uiso 0.621(17) 1 d G . P C 1
 F2B F -0.141(2) 0.7553(8) 0.2340(16) 0.111(5) Uiso 0.621(17) 1 d G . P C 1
 F3B F -0.259(2) 0.7900(4) 0.2962(19) 0.111(5) Uiso 0.621(17) 1 d G . P C 1
 F5B F -0.3302(19) 0.7347(8) 0.2388(19) 0.111(5) Uiso 0.621(17) 1 d G . P C 1
 F6B F -0.109(2) 0.7487(9) 0.3381(16) 0.111(5) Uiso 0.621(17) 1 d G . P C 1
 P1C P 0.7224(7) 0.4709(3) 0.7130(8) 0.070(4) Uiso 1 1 d G . . . .
 F5C F 0.6260(11) 0.4395(4) 0.6903(10) 0.141(10) Uiso 1 1 d G . . . .
 F1C F 0.8023(13) 0.4530(5) 0.6666(9) 0.169(12) Uiso 1 1 d G . . . .
 F4C F 0.7620(13) 0.4387(4) 0.7648(9) 0.114(8) Uiso 1 1 d G . . . .
 F6C F 0.8134(11) 0.5047(4) 0.7364(10) 0.127(9) Uiso 1 1 d G . . . .
 F3C F 0.6398(12) 0.4888(5) 0.7596(9) 0.158(11) Uiso 1 1 d G . . . .
 F2C F 0.6782(12) 0.5043(4) 0.6642(9) 0.097(7) Uiso 1 1 d G . . . .
 C34A C 0.126(6) 0.713(2) 0.645(2) 0.053(8) Uiso 0.38(4) 1 d D . P A 2
 H34A H 0.090594 0.684485 0.643697 0.079 Uiso 0.38(4) 1 calc R U P A 2
 H34B H 0.083361 0.731818 0.672937 0.079 Uiso 0.38(4) 1 calc R U P A 2
 H34C H 0.209185 0.711526 0.660098 0.079 Uiso 0.38(4) 1 calc R U P A 2
 C35B C 0.417(7) 0.720(2) -0.0435(16) 0.061(9) Uiso 0.39(4) 1 d D . P B 2
 H35A H 0.395224 0.748606 -0.058674 0.092 Uiso 0.39(4) 1 calc R U P B 2
 H35B H 0.499393 0.713594 -0.051438 0.092 Uiso 0.39(4) 1 calc R U P B 2
 H35C H 0.365140 0.698126 -0.064724 0.092 Uiso 0.39(4) 1 calc R U P B 2
 N1B N 0.5540(12) 0.5654(4) 0.0557(14) 0.041(4) Uiso 1 1 d G . . . .
 C16B C 0.5630(13) 0.5519(6) 0.1129(13) 0.041(4) Uiso 1 1 d DG . . . .
 C17B C 0.6202(16) 0.5159(6) 0.1321(12) 0.041(4) Uiso 1 1 d G . . . .
 H17B H 0.623566 0.507239 0.173930 0.050 Uiso 1 1 calc R U . . .
 C18B C 0.6726(12) 0.4926(4) 0.0899(15) 0.041(4) Uiso 1 1 d G . . . .
 H18B H 0.715303 0.467129 0.101621 0.050 Uiso 1 1 calc R U . . .
 C19B C 0.6642(14) 0.5055(6) 0.0305(14) 0.041(4) Uiso 1 1 d G . . . .
 H19B H 0.700221 0.489180 0.000094 0.050 Uiso 1 1 calc R U . . .
 C20B C 0.6042(16) 0.5418(6) 0.0154(12) 0.041(4) Uiso 1 1 d DG . . . .
 N3B N 0.4209(12) 0.6868(4) 0.0633(14) 0.039(4) Uiso 1 1 d G . . . .
 C30B C 0.4261(12) 0.6982(5) 0.1215(13) 0.039(4) Uiso 1 1 d DG . . . .
 C31B C 0.4145(14) 0.7387(7) 0.1414(12) 0.039(4) Uiso 1 1 d G . . . .
 H31B H 0.419971 0.745323 0.184010 0.046 Uiso 1 1 calc R U . . .
 C32B C 0.3949(13) 0.7695(4) 0.0989(14) 0.039(4) Uiso 1 1 d G . . . .
 H32B H 0.384550 0.798703 0.110997 0.046 Uiso 1 1 calc R U . . .
 C33B C 0.3898(14) 0.7589(5) 0.0387(13) 0.039(4) Uiso 1 1 d G . . . .
 H33B H 0.376577 0.780503 0.008098 0.046 Uiso 1 1 calc R U . . .
 C34B C 0.4036(14) 0.7175(7) 0.0227(12) 0.039(4) Uiso 1 1 d DG . . . .
 H34D H 0.400613 0.710206 -0.019656 0.046 Uiso 0.61(4) 1 calc R U P B 1
 N2B N 0.6378(13) 0.6512(5) 0.0398(17) 0.056(4) Uiso 1 1 d G . . . .
 C23B C 0.6941(19) 0.6587(6) 0.0932(16) 0.056(4) Uiso 1 1 d DG . . . .
 C24B C 0.7933(19) 0.6824(7) 0.1012(16) 0.056(4) Uiso 1 1 d G . . . .
 H24B H 0.831685 0.686502 0.140915 0.067 Uiso 1 1 calc R U . . .
 C25B C 0.8369(13) 0.7001(5) 0.0511(18) 0.056(4) Uiso 1 1 d G . . . .
 H25B H 0.905982 0.717572 0.055061 0.067 Uiso 1 1 calc R U . . .
 C26B C 0.7815(19) 0.6928(6) -0.0048(16) 0.056(4) Uiso 1 1 d G . . . .
 H26B H 0.811247 0.704723 -0.040719 0.067 Uiso 1 1 calc R U . . .
 C27B C 0.6831(18) 0.6683(6) -0.0085(15) 0.056(4) Uiso 1 1 d DG . . . .
 H27B H 0.644535 0.663038 -0.047925 0.067 Uiso 0.39(4) 1 calc R U P B 2
 N2A N -0.1143(13) 0.6658(4) 0.5479(18) 0.054(4) Uiso 1 1 d DG U . . .
 C23A C -0.1706(19) 0.6771(6) 0.4959(16) 0.054(4) Uiso 1 1 d DG U . . .
 C24A C -0.2734(19) 0.6989(6) 0.4917(17) 0.054(4) Uiso 1 1 d DG U . . .
 H24A H -0.311621 0.706084 0.452807 0.065 Uiso 1 1 calc R U . . .
 C25A C -0.3209(13) 0.7103(5) 0.5444(19) 0.054(4) Uiso 1 1 d DG U . . .
 H25A H -0.392723 0.726196 0.543107 0.065 Uiso 1 1 calc R U . . .
 C26A C -0.2656(19) 0.6989(6) 0.5986(17) 0.054(4) Uiso 1 1 d DG U . . .
 H26A H -0.297887 0.706398 0.636171 0.065 Uiso 1 1 calc R U . . .
 C27A C -0.1633(18) 0.6766(6) 0.5986(16) 0.054(4) Uiso 1 1 d DG U . . .
 H27A H -0.124743 0.668406 0.636922 0.065 Uiso 0.38(4) 1 calc R U P A 2
 N1A N -0.0198(12) 0.5790(4) 0.5149(13) 0.037(4) Uiso 1 1 d DG U . . .
 C20A C -0.0739(15) 0.5521(6) 0.5490(11) 0.037(4) Uiso 1 1 d DG U . . .
 C19A C -0.1373(13) 0.5184(5) 0.5266(13) 0.037(4) Uiso 1 1 d DG U . . .
 H19A H -0.176360 0.499755 0.553152 0.044 Uiso 1 1 calc R U . . .
 C18A C -0.1444(12) 0.5115(4) 0.4650(14) 0.037(4) Uiso 1 1 d DG U . . .
 H18A H -0.187592 0.487483 0.447976 0.044 Uiso 1 1 calc R U . . .
 C17A C -0.0903(15) 0.5386(6) 0.4286(11) 0.037(4) Uiso 1 1 d DG U . . .
 H17A H -0.094600 0.534546 0.385377 0.044 Uiso 1 1 calc R U . . .
 C16A C -0.0296(12) 0.5720(5) 0.4550(12) 0.037(4) Uiso 1 1 d DG U . . .
 N3A N 0.1020(11) 0.7044(4) 0.5391(14) 0.032(4) Uiso 1 1 d DG U . . .
 C30A C 0.0991(12) 0.7197(5) 0.4828(13) 0.032(4) Uiso 1 1 d DG U . . .
 C31A C 0.1103(14) 0.7615(6) 0.4687(13) 0.032(4) Uiso 1 1 d DG U . . .
 H31A H 0.106497 0.770996 0.427258 0.039 Uiso 1 1 calc R U . . .
 C32A C 0.1269(12) 0.7894(4) 0.5153(15) 0.032(4) Uiso 1 1 d DG U . . .
 H32A H 0.136789 0.819304 0.507415 0.039 Uiso 1 1 calc R U . . .
 C1I C 0.1296(13) 0.7747(5) 0.5738(13) 0.032(4) Uiso 1 1 d DG U . . .
 H1I H 0.140686 0.794170 0.607365 0.039 Uiso 1 1 calc R U . . .
 C33A C 0.1165(13) 0.7322(6) 0.5838(12) 0.032(4) Uiso 1 1 d DG U . . .
 H33A H 0.117878 0.722115 0.624949 0.039 Uiso 0.62(4) 1 calc R U P A 1
 C3B C 0.1267(18) 0.5891(7) 0.0185(11) 0.043(4) Uiso 1 1 d DG U . . .
 C7B C 0.0737(11) 0.5739(4) 0.0768(11) 0.022(7) Uiso 1 1 d DG U . . .
 C8B C 0.0794(19) 0.6074(7) 0.1272(12) 0.048(9) Uiso 1 1 d DG U . . .
 H8BA H 0.160927 0.617817 0.134506 0.072 Uiso 1 1 calc R U . . .
 H8BB H 0.053466 0.594490 0.164989 0.072 Uiso 1 1 calc R U . . .
 H8BC H 0.027435 0.631731 0.114844 0.072 Uiso 1 1 calc R U . . .
 C9B C 0.140(2) 0.5349(6) 0.1019(15) 0.095(14) Uiso 1 1 d DG U . . .
 H9BA H 0.127607 0.510728 0.073141 0.142 Uiso 1 1 calc R U . . .
 H9BB H 0.111338 0.526979 0.141681 0.142 Uiso 1 1 calc R U . . .
 H9BC H 0.224816 0.541651 0.107278 0.142 Uiso 1 1 calc R U . . .
 C10B C -0.0546(12) 0.5624(8) 0.0619(15) 0.081(12) Uiso 1 1 d DG U . . .
 H10D H -0.093988 0.585943 0.038249 0.121 Uiso 1 1 calc R U . . .
 H10E H -0.093442 0.558061 0.100096 0.121 Uiso 1 1 calc R U . . .
 H10F H -0.059689 0.535724 0.037526 0.121 Uiso 1 1 calc R U . . .
 C5B C 0.1076(18) 0.6081(8) -0.0907(12) 0.043(4) Uiso 1 1 d DG U . . .
 C11B C 0.0302(16) 0.6076(7) -0.1504(12) 0.043(9) Uiso 1 1 d DG U . . .
 C13B C -0.0985(14) 0.6056(12) -0.1398(18) 0.15(2) Uiso 1 1 d DG U . . .
 H13G H -0.120031 0.630853 -0.115812 0.230 Uiso 1 1 calc R U . . .
 H13H H -0.145242 0.605504 -0.179396 0.230 Uiso 1 1 calc R U . . .
 H13I H -0.114730 0.579120 -0.117122 0.230 Uiso 1 1 calc R U . . .
 C14B C 0.059(3) 0.5684(10) -0.1871(17) 0.132(18) Uiso 1 1 d DG U . . .
 H14G H 0.142751 0.568779 -0.194891 0.199 Uiso 1 1 calc R U . . .
 H14H H 0.041131 0.542275 -0.164049 0.199 Uiso 1 1 calc R U . . .
 H14I H 0.010618 0.568659 -0.226323 0.199 Uiso 1 1 calc R U . . .
 C12B C 0.052(3) 0.6481(10) -0.1880(15) 0.23(3) Uiso 1 1 d DG U . . .
 H12G H 0.136166 0.649915 -0.195484 0.345 Uiso 1 1 calc R U . . .
 H12H H 0.004772 0.646599 -0.227453 0.345 Uiso 1 1 calc R U . . .
 H12I H 0.029122 0.673760 -0.165352 0.345 Uiso 1 1 calc R U . . .
 C10A C 0.5926(12) 0.5829(8) 0.5233(15) 0.073(12) Uiso 1 1 d DG U . . .
 H10A H 0.634113 0.584673 0.485449 0.109 Uiso 1 1 calc R U . . .
 H10B H 0.602463 0.553834 0.540869 0.109 Uiso 1 1 calc R U . . .
 H10C H 0.625700 0.604305 0.552886 0.109 Uiso 1 1 calc R U . . .
 C7A C 0.4632(11) 0.5919(4) 0.5088(11) 0.044(9) Uiso 1 1 d DG U . . .
 C8A C 0.4423(19) 0.6265(7) 0.4608(12) 0.055(10) Uiso 1 1 d DG U . . .
 H8AA H 0.488545 0.652283 0.473082 0.032(4) Uiso 1 1 calc R . . . .
 H8AB H 0.357969 0.633920 0.456655 0.049 Uiso 1 1 calc R U . . .
 H8AC H 0.466742 0.615878 0.421318 0.049 Uiso 1 1 calc R U . . .
 C3A C 0.4087(18) 0.6060(7) 0.5676(11) 0.033(4) Uiso 1 1 d DG U . . .
 C9A C 0.402(2) 0.5517(6) 0.4841(15) 0.055(10) Uiso 1 1 d DG U . . .
 H9AA H 0.460830 0.531635 0.469594 0.082 Uiso 1 1 calc R U . . .
 H9AB H 0.345024 0.559432 0.449926 0.082 Uiso 1 1 calc R U . . .
 H9AC H 0.360389 0.537921 0.516771 0.082 Uiso 1 1 calc R U . . .
 C14A C 0.6235(17) 0.608(2) 0.7262(18) 0.060(9) Uiso 0.56(15) 1 d DG U P D 1
 H14A H 0.643664 0.622388 0.688287 0.090 Uiso 0.56(15) 1 calc R U P D 1
 H14B H 0.630165 0.576611 0.721352 0.090 Uiso 0.56(15) 1 calc R U P D 1
 H14C H 0.677964 0.617638 0.760452 0.090 Uiso 0.56(15) 1 calc R U P D 1
 C11A C 0.4996(16) 0.6193(5) 0.7391(11) 0.026(8) Uiso 1 1 d DG U . . .
 C13A C 0.492(6) 0.6633(11) 0.766(2) 0.060(9) Uiso 0.56(15) 1 d DG U P D 1
 H13A H 0.565190 0.669542 0.791767 0.090 Uiso 0.56(15) 1 calc R U P D 1
 H13B H 0.424601 0.664578 0.792060 0.090 Uiso 0.56(15) 1 calc R U P D 1
 H13C H 0.481599 0.684852 0.733493 0.090 Uiso 0.56(15) 1 calc R U P D 1
 C12A C 0.455(4) 0.587(2) 0.7846(19) 0.060(9) Uiso 0.56(15) 1 d DG U P D 1
 H12A H 0.487014 0.558041 0.776574 0.090 Uiso 0.56(15) 1 calc R U P D 1
 H12B H 0.367909 0.585548 0.779718 0.090 Uiso 0.56(15) 1 calc R U P D 1
 H12C H 0.479770 0.595625 0.826631 0.090 Uiso 0.56(15) 1 calc R U P D 1
 C5A C 0.4216(17) 0.6186(7) 0.6793(12) 0.033(4) Uiso 1 1 d DG U . . .
 C13C C 0.630(3) 0.621(3) 0.730(6) 0.060(9) Uiso 0.44(15) 1 d D . P D 2
 H13D H 0.650779 0.648831 0.713258 0.090 Uiso 0.44(15) 1 calc R U P D 2
 H13E H 0.675370 0.616061 0.769548 0.090 Uiso 0.44(15) 1 calc R U P D 2
 H13F H 0.649705 0.597746 0.701250 0.090 Uiso 0.44(15) 1 calc R U P D 2
 C14C C 0.463(6) 0.576(2) 0.765(7) 0.060(9) Uiso 0.44(15) 1 d D . P D 2
 H14D H 0.377828 0.576839 0.770193 0.090 Uiso 0.44(15) 1 calc R U P D 2
 H14E H 0.480853 0.553203 0.736475 0.090 Uiso 0.44(15) 1 calc R U P D 2
 H14F H 0.506517 0.571518 0.804773 0.090 Uiso 0.44(15) 1 calc R U P D 2
 C12C C 0.462(9) 0.657(3) 0.777(5) 0.060(9) Uiso 0.44(15) 1 d D . P D 2
 H12D H 0.451944 0.646933 0.819429 0.090 Uiso 0.44(15) 1 calc R U P D 2
 H12E H 0.386835 0.668543 0.759452 0.090 Uiso 0.44(15) 1 calc R U P D 2
 H12F H 0.522705 0.679488 0.778370 0.090 Uiso 0.44(15) 1 calc R U P D 2
 P2 P -0.261(2) 0.7420(6) 0.298(2) 0.072(5) Uiso 0.379(17) 1 d DG U P C 2
 F3 F -0.236(4) 0.7908(8) 0.279(3) 0.111(5) Uiso 0.379(17) 1 d DG U P C 2
 F4 F -0.189(4) 0.7257(14) 0.241(3) 0.111(5) Uiso 0.379(17) 1 d DG U P C 2
 F5 F -0.285(4) 0.6933(7) 0.317(3) 0.111(5) Uiso 0.379(17) 1 d DG U P C 2
 F6 F -0.332(4) 0.7584(14) 0.355(3) 0.111(5) Uiso 0.379(17) 1 d DG U P C 2
 F7 F -0.140(3) 0.7421(14) 0.343(3) 0.111(5) Uiso 0.379(17) 1 d DG U P C 2
 F8 F -0.381(3) 0.7419(14) 0.253(3) 0.111(5) Uiso 0.379(17) 1 d DG U P C 2

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Co1A O2A 1.87(2) . ?
 Co1A O1A 2.00(4) . ?
 Co1A N4A 1.98(4) . ?
 Co1A N2A 2.025(16) . ?
 Co1A N1A 2.040(13) . ?
 Co1A N3A 2.028(12) . ?
 Co1B O2B 1.96(2) . ?
 Co1B O1B 1.88(4) . ?
 Co1B N4B 1.95(4) . ?
 Co1B N1B 2.014(13) . ?
 Co1B N3B 1.974(13) . ?
 Co1B N2B 1.985(16) . ?
 O2B C2B 1.37(4) . ?
 O2A C2A 1.33(3) . ?
 O1B C1B 1.33(3) . ?
 O1A C1A 1.48(3) . ?
 N4A C15A 1.466(18) . ?
 N4A C22A 1.502(17) . ?
 N4A C29A 1.446(18) . ?
 C1A C6A 1.393(16) . ?
 C1A C2A 1.385(14) . ?
 N4B C15B 1.470(18) . ?
 N4B C29B 1.474(19) . ?
 N4B C22B 1.519(17) . ?
 C6B H6B 0.9300 . ?
 C6B C1B 1.393(19) . ?
 C6B C5B 1.386(12) . ?
 C6A H6A 0.9300 . ?
 C6A C5A 1.390(12) . ?
 C1B C2B 1.387(16) . ?
 C2B C3B 1.387(12) . ?
 C2A C3A 1.402(12) . ?
 C4B H4B 0.9300 . ?
 C4B C3B 1.392(12) . ?
 C4B C5B 1.383(12) . ?
 C4A H4A 0.9300 . ?
 C4A C3A 1.383(12) . ?
 C4A C5A 1.384(12) . ?
 C15A H15A 0.9700 . ?
 C15A H15B 0.9700 . ?
 C15A C16A 1.492(19) . ?
 C22A H22A 0.9700 . ?
 C22A H22B 0.9700 . ?
 C22A C23A 1.47(2) . ?
 C15B H15C 0.9700 . ?
 C15B H15D 0.9700 . ?
 C15B C16B 1.506(19) . ?
 C29B H29C 0.9700 . ?
 C29B H29D 0.9700 . ?
 C29B C30B 1.501(19) . ?
 C28A H28A 0.9600 . ?
 C28A H28B 0.9600 . ?
 C28A H28C 0.9600 . ?
 C28A C27A 1.42(2) . ?
 C22B H22C 0.9700 . ?
 C22B H22D 0.9700 . ?
 C22B C23B 1.48(2) . ?
 C29A H29A 0.9700 . ?
 C29A H29B 0.9700 . ?
 C29A C30A 1.492(19) . ?
 C28B H28D 0.9600 . ?
 C28B H28E 0.9600 . ?
 C28B H28F 0.9600 . ?
 C28B C27B 1.42(2) . ?
 C21A H21A 0.9600 . ?
 C21A H21B 0.9600 . ?
 C21A H21C 0.9600 . ?
 C21A C20A 1.44(2) . ?
 C21B H21D 0.9600 . ?
 C21B H21E 0.9600 . ?
 C21B H21F 0.9600 . ?
 C21B C20B 1.41(2) . ?
 P1B F4B 1.5658 . ?
 P1B F1B 1.5357 . ?
 P1B F2B 1.5618 . ?
 P1B F3B 1.5381 . ?
 P1B F5B 1.5765 . ?
 P1B F6B 1.5767 . ?
 P1C F5C 1.4848 . ?
 P1C F1C 1.4790 . ?
 P1C F4C 1.5176 . ?
 P1C F6C 1.4981 . ?
 P1C F3C 1.5028 . ?
 P1C F2C 1.5078 . ?
 C34A H34A 0.9600 . ?
 C34A H34B 0.9600 . ?
 C34A H34C 0.9600 . ?
 C34A C33A 1.42(2) . ?
 C35B H35A 0.9600 . ?
 C35B H35B 0.9600 . ?
 C35B H35C 0.9600 . ?
 C35B C34B 1.44(2) . ?
 N1B C16B 1.2860 . ?
 N1B C20B 1.2797 . ?
 C16B C17B 1.3106 . ?
 C17B H17B 0.9300 . ?
 C17B C18B 1.3136 . ?
 C18B H18B 0.9300 . ?
 C18B C19B 1.3238 . ?
 C19B H19B 0.9300 . ?
 C19B C20B 1.3118 . ?
 N3B C30B 1.2878 . ?
 N3B C34B 1.2754 . ?
 C30B C31B 1.3070 . ?
 C31B H31B 0.9300 . ?
 C31B C32B 1.3086 . ?
 C32B H32B 0.9300 . ?
 C32B C33B 1.3237 . ?
 C33B H33B 0.9300 . ?
 C33B C34B 1.3113 . ?
 C34B H34D 0.9300 . ?
 N2B C23B 1.2821 . ?
 N2B C27B 1.2892 . ?
 C23B C24B 1.3131 . ?
 C24B H24B 0.9300 . ?
 C24B C25B 1.3209 . ?
 C25B H25B 0.9300 . ?
 C25B C26B 1.3209 . ?
 C26B H26B 0.9300 . ?
 C26B C27B 1.3178 . ?
 C27B H27B 0.9300 . ?
 N2A C23A 1.2822 . ?
 N2A C27A 1.2888 . ?
 C23A C24A 1.3152 . ?
 C24A H24A 0.9300 . ?
 C24A C25A 1.3228 . ?
 C25A H25A 0.9300 . ?
 C25A C26A 1.3182 . ?
 C26A H26A 0.9300 . ?
 C26A C27A 1.3201 . ?
 C27A H27A 0.9300 . ?
 N1A C20A 1.2729 . ?
 N1A C16A 1.2946 . ?
 C20A C19A 1.3106 . ?
 C19A H19A 0.9300 . ?
 C19A C18A 1.3284 . ?
 C18A H18A 0.9300 . ?
 C18A C17A 1.3077 . ?
 C17A H17A 0.9300 . ?
 C17A C16A 1.3174 . ?
 N3A C30A 1.2869 . ?
 N3A C33A 1.2760 . ?
 C30A C31A 1.3080 . ?
 C31A H31A 0.9300 . ?
 C31A C32A 1.3069 . ?
 C32A H32A 0.9300 . ?
 C32A C1I 1.3255 . ?
 C1I H1I 0.9300 . ?
 C1I C33A 1.3117 . ?
 C33A H33A 0.9300 . ?
 C3B C7B 1.4886 . ?
 C7B C8B 1.4772 . ?
 C7B C9B 1.4717 . ?
 C7B C10B 1.4781 . ?
 C8B H8BA 0.9600 . ?
 C8B H8BB 0.9600 . ?
 C8B H8BC 0.9600 . ?
 C9B H9BA 0.9600 . ?
 C9B H9BB 0.9600 . ?
 C9B H9BC 0.9600 . ?
 C10B H10D 0.9600 . ?
 C10B H10E 0.9600 . ?
 C10B H10F 0.9600 . ?
 C5B C11B 1.4862 . ?
 C11B C13B 1.4642 . ?
 C11B C14B 1.4673 . ?
 C11B C12B 1.4956 . ?
 C13B H13G 0.9600 . ?
 C13B H13H 0.9600 . ?
 C13B H13I 0.9600 . ?
 C14B H14G 0.9600 . ?
 C14B H14H 0.9600 . ?
 C14B H14I 0.9600 . ?
 C12B H12G 0.9600 . ?
 C12B H12H 0.9600 . ?
 C12B H12I 0.9600 . ?
 C10A H10A 0.9600 . ?
 C10A H10B 0.9600 . ?
 C10A H10C 0.9600 . ?
 C10A C7A 1.4723 . ?
 C7A C8A 1.4731 . ?
 C7A C3A 1.4953 . ?
 C7A C9A 1.4719 . ?
 C8A H8AA 0.9600 . ?
 C8A H8AB 0.9600 . ?
 C8A H8AC 0.9600 . ?
 C9A H9AA 0.9600 . ?
 C9A H9AB 0.9600 . ?
 C9A H9AC 0.9600 . ?
 C14A H14A 0.9600 . ?
 C14A H14B 0.9600 . ?
 C14A H14C 0.9600 . ?
 C14A C11A 1.4618 . ?
 C11A C13A 1.4596 . ?
 C11A C12A 1.4966 . ?
 C11A C5A 1.4915 . ?
 C11A C13C 1.477(16) . ?
 C11A C14C 1.478(16) . ?
 C11A C12C 1.479(16) . ?
 C13A H13A 0.9600 . ?
 C13A H13B 0.9600 . ?
 C13A H13C 0.9600 . ?
 C12A H12A 0.9600 . ?
 C12A H12B 0.9600 . ?
 C12A H12C 0.9600 . ?
 C13C H13D 0.9600 . ?
 C13C H13E 0.9600 . ?
 C13C H13F 0.9600 . ?
 C14C H14D 0.9600 . ?
 C14C H14E 0.9600 . ?
 C14C H14F 0.9600 . ?
 C12C H12D 0.9600 . ?
 C12C H12E 0.9600 . ?
 C12C H12F 0.9600 . ?
 P2 F3 1.5617 . ?
 P2 F4 1.5819 . ?
 P2 F5 1.5605 . ?
 P2 F6 1.5816 . ?
 P2 F7 1.5858 . ?
 P2 F8 1.5849 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O2A Co1A O1A 88.7(13) . . ?
 O2A Co1A N4A 88.8(14) . . ?
 O2A Co1A N2A 173.9(13) . . ?
 O2A Co1A N1A 90.8(7) . . ?
 O2A Co1A N3A 92.8(7) . . ?
 O1A Co1A N2A 95.7(13) . . ?
 O1A Co1A N1A 100.0(9) . . ?
 O1A Co1A N3A 90.6(10) . . ?
 N4A Co1A O1A 176.9(9) . . ?
 N4A Co1A N2A 86.6(13) . . ?
 N4A Co1A N1A 81.9(9) . . ?
 N4A Co1A N3A 87.6(10) . . ?
 N2A Co1A N1A 92.4(6) . . ?
 N2A Co1A N3A 83.1(6) . . ?
 N3A Co1A N1A 168.8(11) . . ?
 O2B Co1B N1B 92.0(7) . . ?
 O2B Co1B N3B 91.6(7) . . ?
 O2B Co1B N2B 172.7(17) . . ?
 O1B Co1B O2B 89.0(13) . . ?
 O1B Co1B N4B 173.7(10) . . ?
 O1B Co1B N1B 98.7(10) . . ?
 O1B Co1B N3B 92.8(10) . . ?
 O1B Co1B N2B 98.1(14) . . ?
 N4B Co1B O2B 85.3(13) . . ?
 N4B Co1B N1B 84.2(10) . . ?
 N4B Co1B N3B 84.8(11) . . ?
 N4B Co1B N2B 87.6(12) . . ?
 N3B Co1B N1B 168.0(11) . . ?
 N3B Co1B N2B 86.6(6) . . ?
 N2B Co1B N1B 88.4(7) . . ?
 C2B O2B Co1B 106(2) . . ?
 C2A O2A Co1A 116(3) . . ?
 C1B O1B Co1B 106(3) . . ?
 C1A O1A Co1A 98(2) . . ?
 C15A N4A Co1A 103.5(19) . . ?
 C15A N4A C22A 113.8(16) . . ?
 C22A N4A Co1A 106(3) . . ?
 C29A N4A Co1A 98(2) . . ?
 C29A N4A C15A 118.4(18) . . ?
 C29A N4A C22A 114.5(15) . . ?
 C6A C1A O1A 113(2) . . ?
 C2A C1A O1A 126(2) . . ?
 C2A C1A C6A 120.7(13) . . ?
 C15B N4B Co1B 101(2) . . ?
 C15B N4B C29B 116.6(19) . . ?
 C15B N4B C22B 112.6(16) . . ?
 C29B N4B Co1B 104(2) . . ?
 C29B N4B C22B 112.9(17) . . ?
 C22B N4B Co1B 108(3) . . ?
 C1B C6B H6B 120.7 . . ?
 C5B C6B H6B 120.7 . . ?
 C5B C6B C1B 118.7(17) . . ?
 C1A C6A H6A 120.6 . . ?
 C5A C6A C1A 118.8(13) . . ?
 C5A C6A H6A 120.6 . . ?
 O1B C1B C6B 118(3) . . ?
 O1B C1B C2B 122(3) . . ?
 C2B C1B C6B 119.4(17) . . ?
 O2B C2B C1B 115(2) . . ?
 O2B C2B C3B 123(2) . . ?
 C1B C2B C3B 121.8(17) . . ?
 O2A C2A C1A 109(2) . . ?
 O2A C2A C3A 131(2) . . ?
 C1A C2A C3A 120.0(13) . . ?
 C3B C4B H4B 120.3 . . ?
 C5B C4B H4B 120.3 . . ?
 C5B C4B C3B 119.5(14) . . ?
 C3A C4A H4A 119.4 . . ?
 C3A C4A C5A 121.2(13) . . ?
 C5A C4A H4A 119.4 . . ?
 N4A C15A H15A 110.3 . . ?
 N4A C15A H15B 110.3 . . ?
 N4A C15A C16A 107.2(19) . . ?
 H15A C15A H15B 108.5 . . ?
 C16A C15A H15A 110.3 . . ?
 C16A C15A H15B 110.3 . . ?
 N4A C22A H22A 108.4 . . ?
 N4A C22A H22B 108.4 . . ?
 H22A C22A H22B 107.5 . . ?
 C23A C22A N4A 115(3) . . ?
 C23A C22A H22A 108.4 . . ?
 C23A C22A H22B 108.4 . . ?
 N4B C15B H15C 110.1 . . ?
 N4B C15B H15D 110.1 . . ?
 N4B C15B C16B 108(2) . . ?
 H15C C15B H15D 108.4 . . ?
 C16B C15B H15C 110.1 . . ?
 C16B C15B H15D 110.1 . . ?
 N4B C29B H29C 109.9 . . ?
 N4B C29B H29D 109.9 . . ?
 N4B C29B C30B 109(2) . . ?
 H29C C29B H29D 108.3 . . ?
 C30B C29B H29C 109.9 . . ?
 C30B C29B H29D 109.9 . . ?
 H28A C28A H28B 109.5 . . ?
 H28A C28A H28C 109.5 . . ?
 H28B C28A H28C 109.5 . . ?
 C27A C28A H28A 109.5 . . ?
 C27A C28A H28B 109.5 . . ?
 C27A C28A H28C 109.5 . . ?
 N4B C22B H22C 109.6 . . ?
 N4B C22B H22D 109.6 . . ?
 H22C C22B H22D 108.1 . . ?
 C23B C22B N4B 110(3) . . ?
 C23B C22B H22C 109.6 . . ?
 C23B C22B H22D 109.6 . . ?
 N4A C29A H29A 108.5 . . ?
 N4A C29A H29B 108.5 . . ?
 N4A C29A C30A 115(2) . . ?
 H29A C29A H29B 107.5 . . ?
 C30A C29A H29A 108.5 . . ?
 C30A C29A H29B 108.5 . . ?
 H28D C28B H28E 109.5 . . ?
 H28D C28B H28F 109.5 . . ?
 H28E C28B H28F 109.5 . . ?
 C27B C28B H28D 109.5 . . ?
 C27B C28B H28E 109.5 . . ?
 C27B C28B H28F 109.5 . . ?
 H21A C21A H21B 109.5 . . ?
 H21A C21A H21C 109.5 . . ?
 H21B C21A H21C 109.5 . . ?
 C20A C21A H21A 109.5 . . ?
 C20A C21A H21B 109.5 . . ?
 C20A C21A H21C 109.5 . . ?
 H21D C21B H21E 109.5 . . ?
 H21D C21B H21F 109.5 . . ?
 H21E C21B H21F 109.5 . . ?
 C20B C21B H21D 109.5 . . ?
 C20B C21B H21E 109.5 . . ?
 C20B C21B H21F 109.5 . . ?
 F4B P1B F5B 91.1 . . ?
 F4B P1B F6B 89.0 . . ?
 F1B P1B F4B 90.6 . . ?
 F1B P1B F2B 89.6 . . ?
 F1B P1B F3B 179.95(8) . . ?
 F1B P1B F5B 90.7 . . ?
 F1B P1B F6B 89.3 . . ?
 F2B P1B F4B 179.72(8) . . ?
 F2B P1B F5B 89.1 . . ?
 F2B P1B F6B 90.8 . . ?
 F3B P1B F4B 89.4 . . ?
 F3B P1B F2B 90.4 . . ?
 F3B P1B F5B 89.3 . . ?
 F3B P1B F6B 90.6 . . ?
 F5B P1B F6B 179.90(6) . . ?
 F5C P1C F4C 89.4 . . ?
 F5C P1C F6C 176.3 . . ?
 F5C P1C F3C 89.3 . . ?
 F5C P1C F2C 90.7 . . ?
 F1C P1C F5C 90.0 . . ?
 F1C P1C F4C 95.6 . . ?
 F1C P1C F6C 93.0 . . ?
 F1C P1C F3C 179.24(7) . . ?
 F1C P1C F2C 87.9 . . ?
 F6C P1C F4C 92.5 . . ?
 F6C P1C F3C 87.7 . . ?
 F6C P1C F2C 87.1 . . ?
 F3C P1C F4C 84.6 . . ?
 F3C P1C F2C 91.9 . . ?
 F2C P1C F4C 176.5 . . ?
 H34A C34A H34B 109.5 . . ?
 H34A C34A H34C 109.5 . . ?
 H34B C34A H34C 109.5 . . ?
 C33A C34A H34A 109.5 . . ?
 C33A C34A H34B 109.5 . . ?
 C33A C34A H34C 109.5 . . ?
 H35A C35B H35B 109.5 . . ?
 H35A C35B H35C 109.5 . . ?
 H35B C35B H35C 109.5 . . ?
 C34B C35B H35A 109.5 . . ?
 C34B C35B H35B 109.5 . . ?
 C34B C35B H35C 109.5 . . ?
 C16B N1B Co1B 109.7(15) . . ?
 C20B N1B Co1B 132.9(15) . . ?
 C20B N1B C16B 117.0 . . ?
 N1B C16B C15B 114.5(19) . . ?
 N1B C16B C17B 124.4 . . ?
 C17B C16B C15B 121.1(19) . . ?
 C16B C17B H17B 121.3 . . ?
 C16B C17B C18B 117.4 . . ?
 C18B C17B H17B 121.3 . . ?
 C17B C18B H18B 120.2 . . ?
 C17B C18B C19B 119.7 . . ?
 C19B C18B H18B 120.2 . . ?
 C18B C19B H19B 120.6 . . ?
 C20B C19B C18B 118.9 . . ?
 C20B C19B H19B 120.6 . . ?
 N1B C20B C21B 125(2) . . ?
 N1B C20B C19B 122.7 . . ?
 C19B C20B C21B 112(2) . . ?
 C30B N3B Co1B 112.7(15) . . ?
 C34B N3B Co1B 128.9(15) . . ?
 C34B N3B C30B 117.0 . . ?
 N3B C30B C29B 112.9(19) . . ?
 N3B C30B C31B 124.6 . . ?
 C31B C30B C29B 122.2(19) . . ?
 C30B C31B H31B 121.4 . . ?
 C30B C31B C32B 117.3 . . ?
 C32B C31B H31B 121.4 . . ?
 C31B C32B H32B 120.2 . . ?
 C31B C32B C33B 119.6 . . ?
 C33B C32B H32B 120.2 . . ?
 C32B C33B H33B 120.4 . . ?
 C34B C33B C32B 119.2 . . ?
 C34B C33B H33B 120.4 . . ?
 N3B C34B C35B 133(4) . . ?
 N3B C34B C33B 122.3 . . ?
 N3B C34B H34D 118.9 . . ?
 C33B C34B C35B 104(4) . . ?
 C33B C34B H34D 118.9 . . ?
 C23B N2B Co1B 110.3(17) . . ?
 C23B N2B C27B 116.6 . . ?
 C27B N2B Co1B 131.6(17) . . ?
 N2B C23B C22B 121(2) . . ?
 N2B C23B C24B 124.2 . . ?
 C24B C23B C22B 115(2) . . ?
 C23B C24B H24B 121.0 . . ?
 C23B C24B C25B 118.0 . . ?
 C25B C24B H24B 121.0 . . ?
 C24B C25B H25B 120.3 . . ?
 C24B C25B C26B 119.4 . . ?
 C26B C25B H25B 120.3 . . ?
 C25B C26B H26B 120.7 . . ?
 C27B C26B C25B 118.5 . . ?
 C27B C26B H26B 120.7 . . ?
 N2B C27B C28B 121(3) . . ?
 N2B C27B C26B 123.2 . . ?
 N2B C27B H27B 118.4 . . ?
 C26B C27B C28B 116(3) . . ?
 C26B C27B H27B 118.4 . . ?
 C23A N2A Co1A 111.8(17) . . ?
 C23A N2A C27A 116.8 . . ?
 C27A N2A Co1A 130.8(17) . . ?
 N2A C23A C22A 118(2) . . ?
 N2A C23A C24A 124.0 . . ?
 C24A C23A C22A 118(2) . . ?
 C23A C24A H24A 121.0 . . ?
 C23A C24A C25A 118.0 . . ?
 C25A C24A H24A 121.0 . . ?
 C24A C25A H25A 120.3 . . ?
 C26A C25A C24A 119.5 . . ?
 C26A C25A H25A 120.3 . . ?
 C25A C26A H26A 120.7 . . ?
 C25A C26A C27A 118.6 . . ?
 C27A C26A H26A 120.7 . . ?
 N2A C27A C28A 118(3) . . ?
 N2A C27A C26A 123.1 . . ?
 N2A C27A H27A 118.5 . . ?
 C26A C27A C28A 118(3) . . ?
 C26A C27A H27A 118.5 . . ?
 C20A N1A Co1A 130.5(14) . . ?
 C20A N1A C16A 116.8 . . ?
 C16A N1A Co1A 111.1(14) . . ?
 N1A C20A C21A 113(2) . . ?
 N1A C20A C19A 123.5 . . ?
 C19A C20A C21A 123(2) . . ?
 C20A C19A H19A 120.7 . . ?
 C20A C19A C18A 118.5 . . ?
 C18A C19A H19A 120.7 . . ?
 C19A C18A H18A 120.2 . . ?
 C17A C18A C19A 119.5 . . ?
 C17A C18A H18A 120.2 . . ?
 C18A C17A H17A 121.0 . . ?
 C18A C17A C16A 118.0 . . ?
 C16A C17A H17A 121.0 . . ?
 N1A C16A C15A 114.5(19) . . ?
 N1A C16A C17A 123.6 . . ?
 C17A C16A C15A 121.9(19) . . ?
 C30A N3A Co1A 108.5(14) . . ?
 C33A N3A Co1A 133.4(14) . . ?
 C33A N3A C30A 117.0 . . ?
 N3A C30A C29A 112.3(18) . . ?
 N3A C30A C31A 124.6 . . ?
 C31A C30A C29A 122.8(18) . . ?
 C30A C31A H31A 121.3 . . ?
 C32A C31A C30A 117.3 . . ?
 C32A C31A H31A 121.3 . . ?
 C31A C32A H32A 120.2 . . ?
 C31A C32A C1I 119.6 . . ?
 C1I C32A H32A 120.2 . . ?
 C32A C1I H1I 120.4 . . ?
 C33A C1I C32A 119.1 . . ?
 C33A C1I H1I 120.4 . . ?
 N3A C33A C34A 115(3) . . ?
 N3A C33A C1I 122.4 . . ?
 N3A C33A H33A 118.8 . . ?
 C1I C33A C34A 123(3) . . ?
 C1I C33A H33A 118.8 . . ?
 C2B C3B C4B 118.7(13) . . ?
 C2B C3B C7B 120.2(16) . . ?
 C4B C3B C7B 121.1(15) . . ?
 C8B C7B C3B 113.5 . . ?
 C8B C7B C10B 108.0 . . ?
 C9B C7B C3B 109.6 . . ?
 C9B C7B C8B 107.0 . . ?
 C9B C7B C10B 109.8 . . ?
 C10B C7B C3B 109.0 . . ?
 C7B C8B H8BA 109.5 . . ?
 C7B C8B H8BB 109.5 . . ?
 C7B C8B H8BC 109.5 . . ?
 H8BA C8B H8BB 109.5 . . ?
 H8BA C8B H8BC 109.5 . . ?
 H8BB C8B H8BC 109.5 . . ?
 C7B C9B H9BA 109.5 . . ?
 C7B C9B H9BB 109.5 . . ?
 C7B C9B H9BC 109.5 . . ?
 H9BA C9B H9BB 109.5 . . ?
 H9BA C9B H9BC 109.5 . . ?
 H9BB C9B H9BC 109.5 . . ?
 C7B C10B H10D 109.5 . . ?
 C7B C10B H10E 109.5 . . ?
 C7B C10B H10F 109.5 . . ?
 H10D C10B H10E 109.5 . . ?
 H10D C10B H10F 109.5 . . ?
 H10E C10B H10F 109.5 . . ?
 C6B C5B C11B 121.0(17) . . ?
 C4B C5B C6B 121.9(13) . . ?
 C4B C5B C11B 116.7(16) . . ?
 C5B C11B C12B 110.3 . . ?
 C13B C11B C5B 112.1 . . ?
 C13B C11B C14B 107.4 . . ?
 C13B C11B C12B 108.4 . . ?
 C14B C11B C5B 109.6 . . ?
 C14B C11B C12B 109.0 . . ?
 C11B C13B H13G 109.5 . . ?
 C11B C13B H13H 109.5 . . ?
 C11B C13B H13I 109.5 . . ?
 H13G C13B H13H 109.5 . . ?
 H13G C13B H13I 109.5 . . ?
 H13H C13B H13I 109.5 . . ?
 C11B C14B H14G 109.5 . . ?
 C11B C14B H14H 109.5 . . ?
 C11B C14B H14I 109.5 . . ?
 H14G C14B H14H 109.5 . . ?
 H14G C14B H14I 109.5 . . ?
 H14H C14B H14I 109.5 . . ?
 C11B C12B H12G 109.5 . . ?
 C11B C12B H12H 109.5 . . ?
 C11B C12B H12I 109.5 . . ?
 H12G C12B H12H 109.5 . . ?
 H12G C12B H12I 109.5 . . ?
 H12H C12B H12I 109.5 . . ?
 H10A C10A H10B 109.5 . . ?
 H10A C10A H10C 109.5 . . ?
 H10B C10A H10C 109.5 . . ?
 C7A C10A H10A 109.5 . . ?
 C7A C10A H10B 109.5 . . ?
 C7A C10A H10C 109.5 . . ?
 C10A C7A C8A 112.3 . . ?
 C10A C7A C3A 108.9 . . ?
 C8A C7A C3A 109.3 . . ?
 C9A C7A C10A 109.8 . . ?
 C9A C7A C8A 107.0 . . ?
 C9A C7A C3A 109.4 . . ?
 C7A C8A H8AA 109.5 . . ?
 C7A C8A H8AB 109.5 . . ?
 C7A C8A H8AC 109.5 . . ?
 H8AA C8A H8AB 109.5 . . ?
 H8AA C8A H8AC 109.5 . . ?
 H8AB C8A H8AC 109.5 . . ?
 C2A C3A C7A 119.3(15) . . ?
 C4A C3A C2A 118.6(12) . . ?
 C4A C3A C7A 122.1(14) . . ?
 C7A C9A H9AA 109.5 . . ?
 C7A C9A H9AB 109.5 . . ?
 C7A C9A H9AC 109.5 . . ?
 H9AA C9A H9AB 109.5 . . ?
 H9AA C9A H9AC 109.5 . . ?
 H9AB C9A H9AC 109.5 . . ?
 H14A C14A H14B 109.5 . . ?
 H14A C14A H14C 109.5 . . ?
 H14B C14A H14C 109.5 . . ?
 C11A C14A H14A 109.5 . . ?
 C11A C14A H14B 109.5 . . ?
 C11A C14A H14C 109.5 . . ?
 C14A C11A C12A 109.4 . . ?
 C14A C11A C5A 109.3 . . ?
 C13A C11A C14A 111.8 . . ?
 C13A C11A C12A 108.1 . . ?
 C13A C11A C5A 108.1 . . ?
 C5A C11A C12A 110.2 . . ?
 C13C C11A C5A 114(5) . . ?
 C13C C11A C14C 112(3) . . ?
 C13C C11A C12C 112(3) . . ?
 C14C C11A C5A 98(6) . . ?
 C14C C11A C12C 112(3) . . ?
 C12C C11A C5A 108(4) . . ?
 C11A C13A H13A 109.5 . . ?
 C11A C13A H13B 109.5 . . ?
 C11A C13A H13C 109.5 . . ?
 H13A C13A H13B 109.5 . . ?
 H13A C13A H13C 109.5 . . ?
 H13B C13A H13C 109.5 . . ?
 C11A C12A H12A 109.5 . . ?
 C11A C12A H12B 109.5 . . ?
 C11A C12A H12C 109.5 . . ?
 H12A C12A H12B 109.5 . . ?
 H12A C12A H12C 109.5 . . ?
 H12B C12A H12C 109.5 . . ?
 C6A C5A C11A 122.0(17) . . ?
 C4A C5A C6A 120.1(13) . . ?
 C4A C5A C11A 117.7(16) . . ?
 C11A C13C H13D 109.5 . . ?
 C11A C13C H13E 109.5 . . ?
 C11A C13C H13F 109.5 . . ?
 H13D C13C H13E 109.5 . . ?
 H13D C13C H13F 109.5 . . ?
 H13E C13C H13F 109.5 . . ?
 C11A C14C H14D 109.5 . . ?
 C11A C14C H14E 109.5 . . ?
 C11A C14C H14F 109.5 . . ?
 H14D C14C H14E 109.5 . . ?
 H14D C14C H14F 109.5 . . ?
 H14E C14C H14F 109.5 . . ?
 C11A C12C H12D 109.5 . . ?
 C11A C12C H12E 109.5 . . ?
 C11A C12C H12F 109.5 . . ?
 H12D C12C H12E 109.5 . . ?
 H12D C12C H12F 109.5 . . ?
 H12E C12C H12F 109.5 . . ?
 F3 P2 F4 89.1 . . ?
 F3 P2 F6 90.8 . . ?
 F3 P2 F7 90.2 . . ?
 F3 P2 F8 89.8 . . ?
 F4 P2 F7 90.7 . . ?
 F4 P2 F8 89.2 . . ?
 F5 P2 F3 179.9(3) . . ?
 F5 P2 F4 90.8 . . ?
 F5 P2 F6 89.2 . . ?
 F5 P2 F7 89.7 . . ?
 F5 P2 F8 90.3 . . ?
 F6 P2 F4 180.0(2) . . ?
 F6 P2 F7 89.2 . . ?
 F6 P2 F8 90.8 . . ?
 F8 P2 F7 179.94(8) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Co1A O2A C2A C1A 5.0(19) . . . . ?
 Co1A O2A C2A C3A -176.6(16) . . . . ?
 Co1A O1A C1A C6A 172.0(10) . . . . ?
 Co1A O1A C1A C2A -12.4(17) . . . . ?
 Co1A N4A C15A C16A 49.0(18) . . . . ?
 Co1A N4A C22A C23A 16(2) . . . . ?
 Co1A N4A C29A C30A -45(2) . . . . ?
 Co1A N2A C23A C22A 11.2(16) . . . . ?
 Co1A N2A C23A C24A -172.4(9) . . . . ?
 Co1A N2A C27A C28A -3(3) . . . . ?
 Co1A N2A C27A C26A 170.0(11) . . . . ?
 Co1A N1A C20A C21A -8.2(17) . . . . ?
 Co1A N1A C20A C19A 164.5(10) . . . . ?
 Co1A N1A C16A C15A 10.9(13) . . . . ?
 Co1A N1A C16A C17A -168.2(8) . . . . ?
 Co1A N3A C30A C29A -16.4(13) . . . . ?
 Co1A N3A C30A C31A 169.9(8) . . . . ?
 Co1A N3A C33A C34A 17(4) . . . . ?
 Co1A N3A C33A C1I -167.3(11) . . . . ?
 Co1B O2B C2B C1B 4(2) . . . . ?
 Co1B O2B C2B C3B -177.3(16) . . . . ?
 Co1B O1B C1B C6B 172.0(12) . . . . ?
 Co1B O1B C1B C2B -11.3(19) . . . . ?
 Co1B N4B C15B C16B 49.4(19) . . . . ?
 Co1B N4B C29B C30B -42.2(19) . . . . ?
 Co1B N4B C22B C23B 13.8(18) . . . . ?
 Co1B N1B C16B C15B 8.3(13) . . . . ?
 Co1B N1B C16B C17B -173.1(8) . . . . ?
 Co1B N1B C20B C21B -2(2) . . . . ?
 Co1B N1B C20B C19B 170.5(11) . . . . ?
 Co1B N3B C30B C29B -17.7(14) . . . . ?
 Co1B N3B C30B C31B 167.8(9) . . . . ?
 Co1B N3B C34B C35B 0(5) . . . . ?
 Co1B N3B C34B C33B -166.2(10) . . . . ?
 Co1B N2B C23B C22B 12.7(16) . . . . ?
 Co1B N2B C23B C24B -167.8(10) . . . . ?
 Co1B N2B C27B C28B -8(3) . . . . ?
 Co1B N2B C27B C26B 163.8(13) . . . . ?
 O2B Co1B O1B C1B 10.0(13) . . . . ?
 O2B C2B C3B C4B 177(2) . . . . ?
 O2B C2B C3B C7B 0(3) . . . . ?
 O2A C2A C3A C4A 176(2) . . . . ?
 O2A C2A C3A C7A -5(3) . . . . ?
 O1B C1B C2B O2B 5(2) . . . . ?
 O1B C1B C2B C3B -174(2) . . . . ?
 O1A Co1A O2A C2A -10.1(15) . . . . ?
 O1A C1A C6A C5A -179.6(18) . . . . ?
 O1A C1A C2A O2A 6(2) . . . . ?
 O1A C1A C2A C3A -172.4(18) . . . . ?
 N4A Co1A O2A C2A 168.1(15) . . . . ?
 N4A C15A C16A N1A -41(2) . . . . ?
 N4A C15A C16A C17A 138.1(16) . . . . ?
 N4A C22A C23A N2A -19(2) . . . . ?
 N4A C22A C23A C24A 164.6(13) . . . . ?
 N4A C29A C30A N3A 46(3) . . . . ?
 N4A C29A C30A C31A -140.6(19) . . . . ?
 C1A C6A C5A C4A -9(3) . . . . ?
 C1A C6A C5A C11A 177.3(16) . . . . ?
 C1A C2A C3A C4A -6(3) . . . . ?
 C1A C2A C3A C7A 172.7(14) . . . . ?
 N4B C15B C16B N1B -40(2) . . . . ?
 N4B C15B C16B C17B 141.0(17) . . . . ?
 N4B C29B C30B N3B 41(2) . . . . ?
 N4B C29B C30B C31B -144.3(15) . . . . ?
 N4B C22B C23B N2B -18(2) . . . . ?
 N4B C22B C23B C24B 162.0(12) . . . . ?
 C6B C1B C2B O2B -178(2) . . . . ?
 C6B C1B C2B C3B 2.9(19) . . . . ?
 C6B C5B C11B C13B -167(2) . . . . ?
 C6B C5B C11B C14B 74(2) . . . . ?
 C6B C5B C11B C12B -46(2) . . . . ?
 C6A C1A C2A O2A -178.5(17) . . . . ?
 C6A C1A C2A C3A 2.9(18) . . . . ?
 C1B C6B C5B C4B -4(3) . . . . ?
 C1B C6B C5B C11B -175.7(16) . . . . ?
 C1B C2B C3B C4B -3(3) . . . . ?
 C1B C2B C3B C7B 179.2(14) . . . . ?
 C2B C3B C7B C8B 59.3(17) . . . . ?
 C2B C3B C7B C9B -60.2(17) . . . . ?
 C2B C3B C7B C10B 179.7(17) . . . . ?
 C2A C1A C6A C5A 4.5(17) . . . . ?
 C4B C3B C7B C8B -118(2) . . . . ?
 C4B C3B C7B C9B 123(2) . . . . ?
 C4B C3B C7B C10B 2(2) . . . . ?
 C4B C5B C11B C13B 21(2) . . . . ?
 C4B C5B C11B C14B -98(2) . . . . ?
 C4B C5B C11B C12B 142(2) . . . . ?
 C15A N4A C22A C23A 129(3) . . . . ?
 C15A N4A C29A C30A -155(3) . . . . ?
 C22A N4A C15A C16A -66(3) . . . . ?
 C22A N4A C29A C30A 66(4) . . . . ?
 C22A C23A C24A C25A 177.2(18) . . . . ?
 C15B N4B C29B C30B -152(3) . . . . ?
 C15B N4B C22B C23B 124(3) . . . . ?
 C15B C16B C17B C18B 179.3(16) . . . . ?
 C29B N4B C15B C16B 161(3) . . . . ?
 C29B N4B C22B C23B -101(3) . . . . ?
 C29B C30B C31B C32B -173.1(16) . . . . ?
 C22B N4B C15B C16B -66(4) . . . . ?
 C22B N4B C29B C30B 75(3) . . . . ?
 C22B C23B C24B C25B -179.3(17) . . . . ?
 C29A N4A C15A C16A 155(3) . . . . ?
 C29A N4A C22A C23A -91(4) . . . . ?
 C29A C30A C31A C32A -172.3(16) . . . . ?
 C21A C20A C19A C18A 173(2) . . . . ?
 N1B Co1B O1B C1B 101.8(13) . . . . ?
 N1B C16B C17B C18B 0.7 . . . . ?
 C16B N1B C20B C21B -174(2) . . . . ?
 C16B N1B C20B C19B -1.0 . . . . ?
 C16B C17B C18B C19B -1.2 . . . . ?
 C17B C18B C19B C20B 0.6 . . . . ?
 C18B C19B C20B C21B 174(2) . . . . ?
 C18B C19B C20B N1B 0.6 . . . . ?
 C20B N1B C16B C15B -178.3(15) . . . . ?
 C20B N1B C16B C17B 0.3 . . . . ?
 N3B Co1B O1B C1B -81.6(13) . . . . ?
 N3B C30B C31B C32B 0.9 . . . . ?
 C30B N3B C34B C35B 165(5) . . . . ?
 C30B N3B C34B C33B -0.9 . . . . ?
 C30B C31B C32B C33B -1.2 . . . . ?
 C31B C32B C33B C34B 0.6 . . . . ?
 C32B C33B C34B C35B -169(4) . . . . ?
 C32B C33B C34B N3B 0.5 . . . . ?
 C34B N3B C30B C29B 174.7(14) . . . . ?
 C34B N3B C30B C31B 0.2 . . . . ?
 N2B Co1B O1B C1B -168.5(12) . . . . ?
 N2B C23B C24B C25B 1.1 . . . . ?
 C23B N2B C27B C28B -173(3) . . . . ?
 C23B N2B C27B C26B -0.7 . . . . ?
 C23B C24B C25B C26B -1.4 . . . . ?
 C24B C25B C26B C27B 0.7 . . . . ?
 C25B C26B C27B C28B 173(3) . . . . ?
 C25B C26B C27B N2B 0.4 . . . . ?
 C27B N2B C23B C22B -179.6(19) . . . . ?
 C27B N2B C23B C24B 0.0 . . . . ?
 N2A C23A C24A C25A 0.8 . . . . ?
 C23A N2A C27A C28A -174(3) . . . . ?
 C23A N2A C27A C26A -1.0 . . . . ?
 C23A C24A C25A C26A -1.2 . . . . ?
 C24A C25A C26A C27A 0.5 . . . . ?
 C25A C26A C27A C28A 173(3) . . . . ?
 C25A C26A C27A N2A 0.6 . . . . ?
 C27A N2A C23A C22A -176.1(18) . . . . ?
 C27A N2A C23A C24A 0.3 . . . . ?
 N1A Co1A O2A C2A -110.1(16) . . . . ?
 N1A C20A C19A C18A 0.9 . . . . ?
 C20A N1A C16A C15A 178.2(14) . . . . ?
 C20A N1A C16A C17A -0.9 . . . . ?
 C20A C19A C18A C17A -1.2 . . . . ?
 C19A C18A C17A C16A 0.5 . . . . ?
 C18A C17A C16A C15A -178.4(15) . . . . ?
 C18A C17A C16A N1A 0.6 . . . . ?
 C16A N1A C20A C21A -172.5(19) . . . . ?
 C16A N1A C20A C19A 0.1 . . . . ?
 N3A Co1A O2A C2A 80.5(17) . . . . ?
 N3A C30A C31A C32A 0.8 . . . . ?
 C30A N3A C33A C34A -177(4) . . . . ?
 C30A N3A C33A C1I -0.9 . . . . ?
 C30A C31A C32A C1I -1.2 . . . . ?
 C31A C32A C1I C33A 0.6 . . . . ?
 C32A C1I C33A C34A 176(4) . . . . ?
 C32A C1I C33A N3A 0.5 . . . . ?
 C33A N3A C30A C29A 173.9(14) . . . . ?
 C33A N3A C30A C31A 0.2 . . . . ?
 C3B C4B C5B C6B 3(4) . . . . ?
 C3B C4B C5B C11B 175.5(19) . . . . ?
 C5B C6B C1B O1B 177(2) . . . . ?
 C5B C6B C1B C2B 0.7(18) . . . . ?
 C5B C4B C3B C2B 0(3) . . . . ?
 C5B C4B C3B C7B 177.7(19) . . . . ?
 C10A C7A C3A C2A 178.8(16) . . . . ?
 C10A C7A C3A C4A -2(2) . . . . ?
 C8A C7A C3A C2A 55.7(16) . . . . ?
 C8A C7A C3A C4A -125(2) . . . . ?
 C3A C4A C5A C6A 6(4) . . . . ?
 C3A C4A C5A C11A 179.9(18) . . . . ?
 C9A C7A C3A C2A -61.1(16) . . . . ?
 C9A C7A C3A C4A 118(2) . . . . ?
 C14A C11A C5A C6A 175(3) . . . . ?
 C14A C11A C5A C4A 1(4) . . . . ?
 C13A C11A C5A C6A -63(3) . . . . ?
 C13A C11A C5A C4A 123(4) . . . . ?
 C12A C11A C5A C6A 55(3) . . . . ?
 C12A C11A C5A C4A -119(4) . . . . ?
 C5A C4A C3A C2A 2(3) . . . . ?
 C5A C4A C3A C7A -176.9(18) . . . . ?
 C13C C11A C5A C6A -169(4) . . . . ?
 C13C C11A C5A C4A 17(4) . . . . ?
 C14C C11A C5A C6A 72(4) . . . . ?
 C14C C11A C5A C4A -102(5) . . . . ?
 C12C C11A C5A C6A -44(5) . . . . ?
 C12C C11A C5A C4A 142(5) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 404 electrons were 
found in a volume of 1112Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Unit Cell 
which account for 400 electrons 
per unit cell.
;
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.577 0.118 0.204 278.1 101.1 '2 C7H8'
 2 -0.573 -0.118 0.796 278.1 101.4 '2 C7H8'
 3 0.105 0.382 0.704 278.1 101.2 '2 C7H8'
 4 -0.686 0.618 0.296 278.1 101.4 '2 C7H8'

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

data_Me2tpa_1500MPa
_audit_creation_date               2024-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;

_publ_contact_author_name        'Stephen A. Moggach'                                
_publ_contact_author_address                                                    
;                                                                               
Prof Stephen Moggach
Professor of Structural Chemistry
Chemistry, M310
School of Molecular Sciences
The University of Western Australia
35 Stirling Hwy, Crawley, WA 6009
AUSTRALIA
;                                                                               
                                                                                
_publ_contact_author_phone       '+61 8 6488 7107'                              
_publ_contact_author_email       'stephen.moggach@uwa.edu.au'            
        
		
_chemical_name_common             'Co(Me2tpa)(dbdiox)'
_chemical_name_systematic          
'Cobalt(bis(2-pyridyl-3-methyl)(pyridyl)amine)(3,5-di-tert-butyl-1,2-dioxolene)'
_chemical_formula_moiety           'C34 H42 Co N4 O2, [P F6], [C7 H8]'
_chemical_formula_sum              'C41 H50 Co F6 N4 O2 P'
_chemical_formula_weight           834.75
_chemical_melting_point            ?


#CIF VALIDATION:

# start Validation Reply Form
_vrf_ATOM007_Me2tpa_1500MPa
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured. This meant that
the anisotropic displacements parameters could not be refined.
;

_vrf_THETM01_Me2tpa_1500MPa
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:  Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT029_Me2tpa_1500MPa
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.484 Why?
RESPONSE:  Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT084_Me2tpa_1500MPa
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.46 Report
RESPONSE:  Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT201_Me2tpa_1500MPa
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 81 Report
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured. This meant that
the anisotropic displacements parameters could not be refined.
;

_vrf_PLAT242_Me2tpa_1500MPa
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of C11B Check
RESPONSE: C11B is the central atom of a tertiary-butyl group. The
three methyl groups connected to it are free to rotate.
;

_vrf_PLAT341_Me2tpa_1500MPa
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02972 Ang.
RESPONSE:  Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT910_Me2tpa_1500MPa
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 29 Note
RESPONSE: See below for sections 4 and 5 of PLATON ckf.
Section 4
===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured Total Missing
-------------------------------------------------------------------------------
 18.85     0.455     0.789         3425     2702      723

Note: The Reported Completeness refers to the Actual H,K,L Index Range


Section 5
===============================================================================
R-Value Statistics as a Function of Resolution (in Resolution Shell)
===============================================================================
Theta sin(Th)/L    #     R1    wR2      S     Rs av(I/SigW)   av(I)    av(SigW)
-------------------------------------------------------------------------------
 12.38  0.302    895  0.135  0.468  2.201  0.035   4.18     8597.96     1678.68
 15.68  0.380    795  0.153  0.432  1.843  0.087   3.69     2482.45      536.91
 18.02  0.435    738  0.164  0.457  1.418  0.212   2.41     1229.23      387.38
 18.85  0.455    274  0.165  0.522  1.178  0.389   1.63      747.65      351.29

R(sig) = sum(sig(I)) / sum(I) =  0.0659

-------------------------------------------------------------------------------
From FCF: R1 = 0.1459(   1896), wR2 = 0.4562(   2702), S =   1.901
From CIF: R1 = 0.1459(   1896), wR2 = 0.4562(   2702), S =   1.901, Npar =  239

No (SHELXL) Optimized Weights:  wR2 = 0.3309         , S =    7.75
;

_vrf_PLAT911_Me2tpa_1500MPa
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.455 694 Report
RESPONSE: See response to previous query (PLAT910).
;

# end Validation Reply Form

loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     11.0390(6)
_cell_length_b                     30.1447(19)
_cell_length_c                     21.412(11)
_cell_angle_alpha                  90
_cell_angle_beta                   93.966(11)
_cell_angle_gamma                  90
_cell_volume                       7108(4)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      7978
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        22.9890
_cell_measurement_theta_min        3.2530
_shelx_estimated_absorpt_T_max     0.970
_shelx_estimated_absorpt_T_min     0.925
_exptl_absorpt_coefficient_mu      0.605
_exptl_absorpt_correction_T_max    0.7443
_exptl_absorpt_correction_T_min    0.6540
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0918 before and 0.0825 after correction.
The Ratio of minimum to maximum transmission is 0.8787.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dull red'
_exptl_crystal_colour_lustre       dull
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.560
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               3488
_exptl_crystal_size_max            0.13
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0882
_diffrn_reflns_av_unetI/netI       0.0659
_diffrn_reflns_Laue_measured_fraction_full  0.484
_diffrn_reflns_Laue_measured_fraction_max  0.484
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         27
_diffrn_reflns_limit_k_min         -26
_diffrn_reflns_limit_l_max         8
_diffrn_reflns_limit_l_min         -8
_diffrn_reflns_number              19613
_diffrn_reflns_point_group_measured_fraction_full  0.484
_diffrn_reflns_point_group_measured_fraction_max  0.484
_diffrn_reflns_theta_full          18.847
_diffrn_reflns_theta_max           18.847
_diffrn_reflns_theta_min           3.276
_diffrn_ambient_temperature        293(2)
_diffrn_ambient_pressure           1500000
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.484
_diffrn_measured_fraction_theta_max  0.484
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -40.00 -15.00   0.50  240.00    --   13.12  77.00 -20.00   50
  2  ω     -1.00  24.00   0.50  240.00    --   13.12 -77.00-145.00   50
  3  ω    -13.00  12.00   0.50  240.00    --  -13.27 -77.00-145.00   50
  4  ω    -53.00 -28.00   0.50  240.00    --  -13.27  77.00 -20.00   50
  5  ω    -36.00 -10.00   0.50  240.00    --   13.12  26.00 171.00   52
  6  ω    -42.00 -11.00   0.50  240.00    --   13.12  40.00 -12.00   62
  7  ω     70.00  96.00   0.50  240.00    --   13.12 178.00  90.00   52
  8  ω     11.00  37.00   0.50  240.00    --   13.12-114.00  45.00   52
  9  ω    -46.00 -18.00   0.50  240.00    --   13.12  40.00 167.00   56
 10  ω      9.00  38.00   0.50  240.00    --   13.12 -77.00  30.00   58
 11  ω      2.00  43.00   0.50  240.00    --   13.12 -57.00-180.00   82
 12  ω    -12.00  13.00   0.50  240.00    --   13.12  40.00 167.00   50
 13  ω    -27.00  -2.00   0.50  240.00    --   13.12 -19.00-180.00   50
 14  ω    -40.00  21.00   0.50  240.00    --   13.12  53.00 -17.00  122
 15  ω    -28.00   2.00   0.50  240.00    --  -13.27  97.00 -35.00   60
 16  ω     -3.00  39.00   0.50  240.00    --  -13.27 -97.00  35.00   84
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Rigaku XtaLAB Synergy S'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1896
_reflns_number_total               2702
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max           1.253
_refine_diff_density_min           -0.833
_refine_diff_density_rms           0.149
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.901
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       239
_refine_ls_number_reflns           2702
_refine_ls_number_restraints       242
_refine_ls_R_factor_all            0.1929
_refine_ls_R_factor_gt             0.1459
_refine_ls_restrained_S_all        1.864
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.4081
_refine_ls_wR_factor_ref           0.4562
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20A-C21A = C33A-C34A = C28A-C27A = C21B-C20B = C35B-C34B = C28B-C27B
 1.43 with sigma of 0.02
 N4A-C15A = N4A-C29A = N4A-C22A = N4B-C15B = N4B-C22B = N4B-C29B
 1.473 with sigma of 0.02
 C22A-C23A = C29A-C30A = C16A-C15A = C16B-C15B = C30B-C29B = C22B-C23B
 1.493 with sigma of 0.02
 C3A-C2A = C4A-C3A = C5A-C4A = C6A-C5A = C6A-C1A = C2A-C1A = C3B-C2B = C4B-C3B
 = C5B-C4B = C6B-C5B = C6B-C1B = C2B-C1B
 1.4 with sigma of 0.02
 C3B-C5B
 2.4 with sigma of 0.02
 C4B-C6B
 2.4 with sigma of 0.02
 C5B-C1B
 2.4 with sigma of 0.02
 C1B-C3B
 2.4 with sigma of 0.02
 C2B-C4B
 2.4 with sigma of 0.02
 C2A-C4A
 2.4 with sigma of 0.02
 C3A-C5A
 2.4 with sigma of 0.02
 C4A-C6A
 2.4 with sigma of 0.02
 C5A-C1A
 2.4 with sigma of 0.02
 C6A-C2A
 2.4 with sigma of 0.02
 C1A-C3A
 2.4 with sigma of 0.02
 N2A-C23A \\sim N2A-C27A
 with sigma of 0.02
 C11B-C13B \\sim C11B-C14B \\sim C11B-C12B \\sim C11B-C5B
 with sigma of 0.02
 C7B-C8B \\sim C7B-C9B \\sim C7B-C10B \\sim C7B-C3B
 with sigma of 0.02
 C13B-C14B \\sim C13B-C12B \\sim C14B-C12B
 with sigma of 0.04
 C23A-C24A \\sim C24A-C25A \\sim C25A-C26A \\sim C26A-C27A
 with sigma of 0.02
 C5B-C13B \\sim C5B-C14B \\sim C5B-C12B
 with sigma of 0.04
 C8B-C9B \\sim C8B-C10B \\sim C9B-C10B
 with sigma of 0.04
 N2A-C26A \\sim N2A-C24A
 with sigma of 0.04
 C3B-C8B \\sim C3B-C9B \\sim C3B-C10B
 with sigma of 0.04
 C4B-C5B \\sim C3B-C4B \\sim C4A-C3A \\sim C4A-C5A
 with sigma of 0.02
 C6A-C5A \\sim C2A-C3A \\sim C3B-C2B \\sim C6B-C5B
 with sigma of 0.02
 C25A-C27A \\sim C25A-C23A \\sim C26A-C24A \\sim C27A-C23A
 with sigma of 0.04
 C4B-C5B \\sim C4A-C5A
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 N1A-C20A \\sim N1A-C16A
 with sigma of 0.02
 C20A-C19A \\sim C19A-C18A \\sim C18A-C17A \\sim C17A-C16A
 with sigma of 0.02
 N1A-C17A \\sim N1A-C19A
 with sigma of 0.04
 C18A-C16A \\sim C18A-C20A \\sim C17A-C19A \\sim C16A-C20A
 with sigma of 0.04
 C7A-C8A \\sim C7A-C3A \\sim C7A-C9A \\sim C7A-C10A
 with sigma of 0.02
 C8A-C3A \\sim C8A-C9A \\sim C3A-C9A
 with sigma of 0.04
 C10A-C8A \\sim C10A-C3A \\sim C10A-C9A
 with sigma of 0.04
 N3A-C30A \\sim N3A-C33A
 with sigma of 0.02
 C30A-C31A \\sim C31A-C32A \\sim C32A-C1I \\sim C1I-C33A
 with sigma of 0.02
 N3A-C1I \\sim N3A-C31A
 with sigma of 0.04
 C32A-C33A \\sim C32A-C30A \\sim C1I-C31A \\sim C33A-C30A
 with sigma of 0.04
 C4A-C3A \\sim C3B-C4B
 with sigma of 0.02
 C3B-C2B \\sim C2A-C3A
 with sigma of 0.02
 C14C-C11A \\sim C13C-C11A \\sim C12C-C11A
 with sigma of 0.02
 C13C-C14C \\sim C14C-C12C
 with sigma of 0.02
 C14C-C12C \\sim C12C-C13C
 with sigma of 0.02
 C12C-C13C \\sim C13C-C14C
 with sigma of 0.02
 C29B-C22B \\sim C22B-C15B
 with sigma of 0.02
 C22B-C15B \\sim C15B-C29B
 with sigma of 0.02
 C15B-C29B \\sim C29B-C22B
 with sigma of 0.02
 C15A-C29A \\sim C29A-C22A
 with sigma of 0.02
 C29A-C22A \\sim C22A-C15A
 with sigma of 0.02
 C22A-C15A \\sim C15A-C29A
 with sigma of 0.02
 C2B-C1B \\sim C2A-C1A
 with sigma of 0.02
 P2-F3 \\sim P2-F4 \\sim P2-F5 \\sim P2-F6 \\sim P2-F7 \\sim P2-F8
 with sigma of 0.02
 F3-F4 \\sim F3-F6 \\sim F3-F7 \\sim F3-F8 \\sim F5-F4 \\sim F5-F6 \\sim F5-F7
\\sim F5-F8
 with sigma of 0.04
 F3-F5 \\sim F4-F6 \\sim F8-F7
 with sigma of 0.05
3. Restrained planarity
 C6B, C1B, C2B, C4B, C3B, C5B
 with sigma of 0.1
 N2A, C23A, C24A, C25A, C26A, C27A
 with sigma of 0.1
 N1A, C20A, C19A, C18A, C17A, C16A
 with sigma of 0.1
 N3A, C30A, C31A, C32A, C1I, C33A
 with sigma of 0.1
 C1A, C6A, C2A, C4A, C3A, C5A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C5B \\sim C11B \\sim C13B \\sim C14B \\sim C12B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C3B \\sim C7B \\sim C8B \\sim C9B \\sim C10B: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N2A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N1A \\sim C20A \\sim C19A \\sim C18A \\sim C17A \\sim C16A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C10A \\sim C7A \\sim C8A \\sim C3A \\sim C9A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C11A \\sim C5A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
N3A \\sim C30A \\sim C31A \\sim C32A \\sim C1I \\sim C33A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
P2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uiso(C6B) = Uiso(C1B) = Uiso(C2B) = Uiso(C4B) = Uiso(C3B) = Uiso(C5B)
Uiso(C6B) = Uiso(C2B) = Uiso(C4B) = Uiso(C3B) = Uiso(C5B) = Uiso(C1B)
Uiso(P1B) = Uiso(P2)
Uiso(F1B) = Uiso(F2B) = Uiso(F6B) = Uiso(F6) = Uiso(F7) = Uiso(F5) = Uiso(F5B)
= Uiso(F4) = Uiso(F4B) = Uiso(F8) = Uiso(F3B) = Uiso(F3)
Uiso(C28A) = Uiso(C21A) = Uiso(C34A)
Uiso(C28B) = Uiso(C21B) = Uiso(C35B)
Uiso(C13C) = Uiso(C14C) = Uiso(C12C)
Uiso(C1A) = Uiso(C6A) = Uiso(C2A) = Uiso(C4A) = Uiso(C3A) = Uiso(C5A)
Uiso(O1A) = Uiso(O2A)
Uiso(N3A) = Uiso(C33A) = Uiso(C1I) = Uiso(C32A) = Uiso(C31A) = Uiso(C30A)
Uiso(C29A) = Uiso(N4A) = Uiso(C22A) = Uiso(C15A)
Uiso(C23A) = Uiso(C24A) = Uiso(C25A) = Uiso(C26A) = Uiso(C27A) = Uiso(N2A)
Uiso(O1B) = Uiso(O2B)
Uiso(N1B) = Uiso(C16B) = Uiso(C17B) = Uiso(C18B) = Uiso(C19B) = Uiso(C20B)
Uiso(C15B) = Uiso(N4B) = Uiso(C22B) = Uiso(C29B)
Uiso(N3B) = Uiso(C30B) = Uiso(C31B) = Uiso(C32B) = Uiso(C33B) = Uiso(C34B)
5. Rigid body (RIGU) restrains
 C5B, C11B, C13B, C14B, C12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3B, C7B, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C23A, C24A, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1A, C20A, C19A, C18A, C17A, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10A, C7A, C8A, C3A, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11A, C5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3A, C30A, C31A, C32A, C1I, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1C, P1C, F5C, F3C, F6C, F2C, F4C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F3, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C28B)=Sof(H28d)=Sof(H28e)=Sof(H28f)=Sof(H34d)=1-FVAR(1)
 Sof(C35B)=Sof(H35a)=Sof(H35b)=Sof(H35c)=Sof(H27B)=FVAR(1)
 Sof(C34A)=Sof(H34a)=Sof(H34b)=Sof(H34c)=Sof(H27A)=1-FVAR(2)
 Sof(C28A)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(H33A)=FVAR(2)
 Sof(P1B)=Sof(F4B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F5B)=Sof(F6B)=1-FVAR(3)
 Sof(P2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(3)
7.a Free rotating group:
 P1B(F4B,F1B,F2B,F3B,F5B,F6B), P1C(F5C,F1C,F4C,F6C,F3C,F2C), N1B(C16B,C17B,
 C18B,C19B,C20B), N3B(C30B,C31B,C32B,C33B,C34B), N2B(C23B,C24B,C25B,C26B,C27B),
 N2A(C23A,C24A,C25A,C26A,C27A), N1A(C20A,C19A,C18A,C17A,C16A), N3A(C30A,C31A,
 C32A,C1I,C33A), C3B(C7B,C8B,C9B,C10B), C5B(C11B,C13B,C14B,C12B), C10A(C7A,C8A,
 C3A,C9A), P2(F3,F4,F5,F6,F7,F8)
7.b Secondary CH2 refined with riding coordinates:
 C15A(H15a,H15b), C22A(H22a,H22b), C15B(H15c,H15d), C29B(H29c,H29d), C22B(H22c,
 H22d), C29A(H29a,H29b)
7.c Me refined with riding coordinates:
 C13B(H13d,H13e,H13f), C14B(H14d,H14e,H14f), C12B(H12d,H12e,H12f)
7.d Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6A(H6A), C4B(H4B), C4A(H4A), C17B(H17B), C18B(H18B), C19B(H19B),
 C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34d), C24B(H24B), C25B(H25B),
 C26B(H26B), C27B(H27B), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A),
 C19A(H19A), C18A(H18A), C17A(H17A), C31A(H31A), C32A(H32A), C1I(H1I),
 C33A(H33A)
7.e Idealised Me refined as rotating group:
 C28A(H28a,H28b,H28c), C28B(H28d,H28e,H28f), C21A(H21a,H21b,H21c), C21B(H21d,
 H21e,H21f), C34A(H34a,H34b,H34c), C35B(H35a,H35b,H35c), C8B(H8Ba,H8Bb,H8Bc),
 C9B(H9Ba,H9Bb,H9Bc), C10B(H10d,H10e,H10f), C10A(H10a,H10b,H10c), C8A(H8Aa,H8Ab,
 H8Ac), C9A(H9Aa,H9Ab,H9Ac), C13C(H13a,H13b,H13c), C14C(H14a,H14b,H14c),
 C12C(H12a,H12b,H12c)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Co1A Co 0.0503(3) 0.64000(9) 0.5342(3) 0.0344(14) Uiso 1 1 d . . . . .
 Co1B Co 0.4751(3) 0.62519(9) 0.0515(4) 0.0369(14) Uiso 1 1 d . . . . .
 O2B O 0.3213(12) 0.6007(4) 0.0750(15) 0.044(3) Uiso 1 1 d . . . . .
 O2A O 0.2011(13) 0.6203(4) 0.5135(16) 0.047(3) Uiso 1 1 d . . . . .
 O1B O 0.4179(12) 0.6256(4) -0.0414(16) 0.044(3) Uiso 1 1 d . . . . .
 O1A O 0.1008(13) 0.6326(4) 0.6272(16) 0.047(3) Uiso 1 1 d . . . . .
 N4A N 0.0095(13) 0.6483(5) 0.4449(17) 0.046(4) Uiso 1 1 d D . . . .
 C1A C 0.2292(14) 0.6262(5) 0.6198(13) 0.035(3) Uiso 1 1 d D . . . .
 N4B N 0.5179(13) 0.6267(5) 0.1435(19) 0.053(4) Uiso 1 1 d D . . . .
 C6B C 0.2277(15) 0.6190(5) -0.0917(13) 0.043(3) Uiso 1 1 d D . . . .
 H6B H 0.263081 0.627908 -0.127813 0.051 Uiso 1 1 calc R U . . .
 C6A C 0.2959(15) 0.6257(5) 0.6769(13) 0.035(3) Uiso 1 1 d D . . . .
 H6A H 0.258659 0.630606 0.713971 0.042 Uiso 1 1 calc R U . . .
 C1B C 0.2967(15) 0.6161(5) -0.0344(13) 0.043(3) Uiso 1 1 d D . . . .
 C2B C 0.2430(15) 0.6024(6) 0.0192(13) 0.043(3) Uiso 1 1 d D . . . .
 C2A C 0.2828(15) 0.6176(5) 0.5646(13) 0.035(3) Uiso 1 1 d D . . . .
 C4B C 0.0527(15) 0.5921(7) -0.0407(11) 0.043(3) Uiso 1 1 d D . . . .
 H4B H -0.028422 0.583502 -0.043192 0.051 Uiso 1 1 calc R U . . .
 C4A C 0.4727(14) 0.6072(6) 0.6225(11) 0.035(3) Uiso 1 1 d D . . . .
 H4A H 0.554980 0.600369 0.624001 0.042 Uiso 1 1 calc R U . . .
 C15A C 0.0322(16) 0.6059(5) 0.4165(15) 0.046(4) Uiso 1 1 d D . . . .
 H15A H 0.118900 0.600496 0.417124 0.055 Uiso 1 1 calc R U . . .
 H15B H -0.000682 0.605688 0.373297 0.055 Uiso 1 1 calc R U . . .
 C22A C -0.1225(13) 0.6613(6) 0.4381(16) 0.046(4) Uiso 1 1 d D . . . .
 H22A H -0.132868 0.684587 0.406863 0.055 Uiso 1 1 calc R U . . .
 H22B H -0.169820 0.635953 0.422900 0.055 Uiso 1 1 calc R U . . .
 C15B C 0.4973(16) 0.5801(5) 0.1585(16) 0.053(4) Uiso 1 1 d D . . . .
 H15C H 0.410902 0.573847 0.154242 0.064 Uiso 1 1 calc R U . . .
 H15D H 0.526074 0.574388 0.201582 0.064 Uiso 1 1 calc R U . . .
 C29B C 0.4328(16) 0.6598(5) 0.1633(15) 0.053(4) Uiso 1 1 d D . . . .
 H29C H 0.458761 0.670032 0.205089 0.064 Uiso 1 1 calc R U . . .
 H29D H 0.353200 0.646454 0.164960 0.064 Uiso 1 1 calc R U . . .
 C28A C -0.104(4) 0.6655(14) 0.6592(18) 0.058(7) Uiso 0.56(3) 1 d D . P A 1
 H28A H -0.017877 0.663489 0.655831 0.087 Uiso 0.56(3) 1 calc R U P A 1
 H28B H -0.133588 0.637854 0.674427 0.087 Uiso 0.56(3) 1 calc R U P A 1
 H28C H -0.121138 0.688850 0.687718 0.087 Uiso 0.56(3) 1 calc R U P A 1
 C22B C 0.6490(14) 0.6407(6) 0.1486(16) 0.053(4) Uiso 1 1 d D . . . .
 H22C H 0.698784 0.615159 0.160429 0.064 Uiso 1 1 calc R U . . .
 H22D H 0.660653 0.662505 0.181849 0.064 Uiso 1 1 calc R U . . .
 C29A C 0.0886(16) 0.6850(5) 0.4297(15) 0.046(4) Uiso 1 1 d D . . . .
 H29A H 0.057829 0.698265 0.390529 0.055 Uiso 1 1 calc R U . . .
 H29B H 0.169117 0.673444 0.423863 0.055 Uiso 1 1 calc R U . . .
 C28B C 0.624(4) 0.6688(15) -0.0736(18) 0.054(7) Uiso 0.50(3) 1 d D . P B 1
 H28D H 0.639121 0.641228 -0.094110 0.081 Uiso 0.50(3) 1 calc R U P B 1
 H28E H 0.655875 0.692805 -0.097193 0.081 Uiso 0.50(3) 1 calc R U P B 1
 H28F H 0.538566 0.672767 -0.070971 0.081 Uiso 0.50(3) 1 calc R U P B 1
 C21A C -0.077(2) 0.5652(8) 0.6112(15) 0.058(7) Uiso 1 1 d D . . . .
 H21A H -0.021684 0.589607 0.618565 0.087 Uiso 1 1 calc R U . . .
 H21B H -0.050224 0.540569 0.637005 0.087 Uiso 1 1 calc R U . . .
 H21C H -0.156703 0.574046 0.621379 0.087 Uiso 1 1 calc R U . . .
 C21B C 0.610(2) 0.5519(8) -0.0451(13) 0.054(7) Uiso 1 1 d D . . . .
 H21D H 0.539582 0.568205 -0.059994 0.081 Uiso 1 1 calc R U . . .
 H21E H 0.615596 0.524994 -0.068739 0.081 Uiso 1 1 calc R U . . .
 H21F H 0.681558 0.569579 -0.049963 0.081 Uiso 1 1 calc R U . . .
 P1B P -0.2225(10) 0.7419(3) 0.2870(12) 0.075(4) Uiso 0.644(13) 1 d G . P C 1
 F4B F -0.3024(18) 0.7287(7) 0.3416(14) 0.110(4) Uiso 0.644(13) 1 d G . P C 1
 F1B F -0.1834(17) 0.6936(3) 0.2799(15) 0.110(4) Uiso 0.644(13) 1 d G . P C 1
 F2B F -0.1427(17) 0.7552(6) 0.2328(13) 0.110(4) Uiso 0.644(13) 1 d G . P C 1
 F3B F -0.2615(18) 0.7903(3) 0.2942(15) 0.110(4) Uiso 0.644(13) 1 d G . P C 1
 F5B F -0.3322(15) 0.7347(6) 0.2369(15) 0.110(4) Uiso 0.644(13) 1 d G . P C 1
 F6B F -0.1126(15) 0.7490(7) 0.3370(13) 0.110(4) Uiso 0.644(13) 1 d G . P C 1
 P1C P 0.7224(5) 0.4712(2) 0.7120(6) 0.066(3) Uiso 1 1 d G . . . .
 F5C F 0.6261(9) 0.4402(3) 0.6879(8) 0.127(7) Uiso 1 1 d G . . . .
 F1C F 0.8037(10) 0.4535(4) 0.6662(7) 0.137(8) Uiso 1 1 d G . . . .
 F4C F 0.7595(10) 0.4384(4) 0.7636(7) 0.113(7) Uiso 1 1 d G . . . .
 F6C F 0.8132(8) 0.5046(3) 0.7370(8) 0.117(7) Uiso 1 1 d G . . . .
 F3C F 0.6383(9) 0.4888(4) 0.7581(8) 0.151(9) Uiso 1 1 d G . . . .
 F2C F 0.6805(10) 0.5051(3) 0.6635(8) 0.112(7) Uiso 1 1 d G . . . .
 C34A C 0.120(5) 0.7205(17) 0.6453(15) 0.058(7) Uiso 0.44(3) 1 d D . P A 2
 H34A H 0.083129 0.691940 0.650381 0.087 Uiso 0.44(3) 1 calc R U P A 2
 H34B H 0.076424 0.742387 0.667590 0.087 Uiso 0.44(3) 1 calc R U P A 2
 H34C H 0.202829 0.719638 0.661699 0.087 Uiso 0.44(3) 1 calc R U P A 2
 C35B C 0.407(4) 0.7174(16) -0.0463(14) 0.054(7) Uiso 0.50(3) 1 d D . P B 2
 H35A H 0.489822 0.716720 -0.056593 0.081 Uiso 0.50(3) 1 calc R U P B 2
 H35B H 0.367600 0.743279 -0.064251 0.081 Uiso 0.50(3) 1 calc R U P B 2
 H35C H 0.365682 0.691293 -0.062608 0.081 Uiso 0.50(3) 1 calc R U P B 2
 N1B N 0.5529(10) 0.5649(3) 0.0594(12) 0.043(3) Uiso 1 1 d G . . . .
 C16B C 0.5616(11) 0.5507(5) 0.1162(11) 0.043(3) Uiso 1 1 d DG . . . .
 C17B C 0.6179(13) 0.5144(5) 0.1346(10) 0.043(3) Uiso 1 1 d G . . . .
 H17B H 0.620997 0.505205 0.176175 0.051 Uiso 1 1 calc R U . . .
 C18B C 0.6700(10) 0.4914(3) 0.0919(12) 0.043(3) Uiso 1 1 d G . . . .
 H18B H 0.712460 0.465586 0.103005 0.051 Uiso 1 1 calc R U . . .
 C19B C 0.6621(12) 0.5050(5) 0.0329(11) 0.043(3) Uiso 1 1 d G . . . .
 H19B H 0.698137 0.488791 0.002204 0.051 Uiso 1 1 calc R U . . .
 C20B C 0.6028(13) 0.5416(5) 0.0185(10) 0.043(3) Uiso 1 1 d DG . . . .
 N3B N 0.4196(10) 0.6877(4) 0.0609(12) 0.043(3) Uiso 1 1 d G . . . .
 C30B C 0.4246(10) 0.6988(4) 0.1192(11) 0.043(3) Uiso 1 1 d DG . . . .
 C31B C 0.4125(12) 0.7392(6) 0.1394(10) 0.043(3) Uiso 1 1 d G . . . .
 H31B H 0.417934 0.745729 0.181998 0.051 Uiso 1 1 calc R U . . .
 C32B C 0.3922(11) 0.7702(4) 0.0973(12) 0.043(3) Uiso 1 1 d G . . . .
 H32B H 0.381359 0.799433 0.109551 0.051 Uiso 1 1 calc R U . . .
 C33B C 0.3872(12) 0.7598(5) 0.0369(11) 0.043(3) Uiso 1 1 d G . . . .
 H33B H 0.373577 0.781683 0.006616 0.051 Uiso 1 1 calc R U . . .
 C34B C 0.4016(12) 0.7185(6) 0.0206(10) 0.043(3) Uiso 1 1 d DG . . . .
 H34D H 0.398679 0.711349 -0.021742 0.051 Uiso 0.50(3) 1 calc R U P B 1
 N2B N 0.6359(12) 0.6526(4) 0.0362(15) 0.036(6) Uiso 1 1 d G . . . .
 C23B C 0.6927(17) 0.6602(5) 0.0895(13) 0.035(7) Uiso 1 1 d DG . . . .
 C24B C 0.7939(17) 0.6827(6) 0.0970(13) 0.074(10) Uiso 1 1 d G . . . .
 H24B H 0.832540 0.687008 0.136504 0.089 Uiso 1 1 calc R U . . .
 C25B C 0.8391(12) 0.6992(5) 0.0464(16) 0.058(8) Uiso 1 1 d G . . . .
 H25B H 0.910010 0.715970 0.049944 0.070 Uiso 1 1 calc R U . . .
 C26B C 0.7832(19) 0.6918(6) -0.0092(14) 0.086(11) Uiso 1 1 d G . . . .
 H26B H 0.814526 0.702868 -0.045333 0.104 Uiso 1 1 calc R U . . .
 C27B C 0.6828(18) 0.6684(6) -0.0124(13) 0.057(9) Uiso 1 1 d DG . . . .
 H27B H 0.643697 0.663106 -0.051594 0.068 Uiso 0.50(3) 1 calc R U P B 2
 N2A N -0.1145(10) 0.6644(4) 0.5481(15) 0.054(4) Uiso 1 1 d DG U . . .
 C23A C -0.1705(15) 0.6771(5) 0.4967(13) 0.054(4) Uiso 1 1 d DG U . . .
 C24A C -0.2718(15) 0.6997(5) 0.4936(14) 0.054(4) Uiso 1 1 d DG U . . .
 H24A H -0.310031 0.707939 0.455264 0.065 Uiso 1 1 calc R U . . .
 C25A C -0.3180(10) 0.7106(4) 0.5468(15) 0.054(4) Uiso 1 1 d DG U . . .
 H25A H -0.389063 0.727173 0.546487 0.065 Uiso 1 1 calc R U . . .
 C26A C -0.2630(16) 0.6978(5) 0.6005(14) 0.054(4) Uiso 1 1 d DG U . . .
 H26A H -0.294837 0.704893 0.638341 0.065 Uiso 1 1 calc R U . . .
 C27A C -0.1622(15) 0.6747(5) 0.5993(13) 0.054(4) Uiso 1 1 d DG U . . .
 H27A H -0.123675 0.665487 0.637086 0.065 Uiso 0.44(3) 1 calc R U P A 2
 N1A N -0.0225(10) 0.5788(4) 0.5128(14) 0.029(6) Uiso 1 1 d DG U . . .
 C20A C -0.0797(14) 0.5525(6) 0.5466(12) 0.057(8) Uiso 1 1 d DG U . . .
 C19A C -0.1417(12) 0.5185(5) 0.5241(15) 0.049(8) Uiso 1 1 d DG U . . .
 H19A H -0.183303 0.500280 0.550300 0.058 Uiso 1 1 calc R U . . .
 C18A C -0.1442(11) 0.5105(4) 0.4629(15) 0.054(9) Uiso 1 1 d DG U . . .
 H18A H -0.186513 0.486179 0.445930 0.065 Uiso 1 1 calc R U . . .
 C17A C -0.0869(15) 0.5370(6) 0.4267(12) 0.049(8) Uiso 1 1 d DG U . . .
 H17A H -0.087894 0.532187 0.383792 0.059 Uiso 1 1 calc R U . . .
 C16A C -0.0278(11) 0.5707(5) 0.4531(13) 0.062(10) Uiso 1 1 d DG U . . .
 N3A N 0.0999(10) 0.7042(3) 0.5353(13) 0.042(3) Uiso 1 1 d DG U . . .
 C30A C 0.0978(11) 0.7199(5) 0.4793(12) 0.042(3) Uiso 1 1 d DG U . . .
 C31A C 0.1100(12) 0.7617(6) 0.4658(11) 0.042(3) Uiso 1 1 d DG U . . .
 H31A H 0.106863 0.771517 0.424512 0.050 Uiso 1 1 calc R U . . .
 C32A C 0.1268(10) 0.7892(3) 0.5127(13) 0.042(3) Uiso 1 1 d DG U . . .
 H32A H 0.137415 0.819332 0.505301 0.050 Uiso 1 1 calc R U . . .
 C1I C 0.1287(11) 0.7741(5) 0.5710(12) 0.042(3) Uiso 1 1 d DG U . . .
 H1I H 0.139914 0.793513 0.604704 0.050 Uiso 1 1 calc R U . . .
 C33A C 0.1146(11) 0.7317(6) 0.5804(11) 0.042(3) Uiso 1 1 d DG U . . .
 H33A H 0.115398 0.721247 0.621303 0.050 Uiso 0.56(3) 1 calc R U P A 1
 C3B C 0.1223(15) 0.5886(6) 0.0160(10) 0.043(3) Uiso 1 1 d DG U . . .
 C7B C 0.0703(9) 0.5740(4) 0.0749(9) 0.046(7) Uiso 1 1 d DG U . . .
 C8B C 0.0773(16) 0.6080(6) 0.1247(10) 0.055(8) Uiso 1 1 d DG U . . .
 H8BA H 0.157258 0.620620 0.128121 0.083 Uiso 1 1 calc R U . . .
 H8BB H 0.060423 0.594496 0.163750 0.083 Uiso 1 1 calc R U . . .
 H8BC H 0.018705 0.630835 0.114483 0.083 Uiso 1 1 calc R U . . .
 C9B C 0.1369(18) 0.5352(5) 0.1003(12) 0.106(12) Uiso 1 1 d DG U . . .
 H9BA H 0.131105 0.511575 0.070150 0.159 Uiso 1 1 calc R U . . .
 H9BB H 0.102410 0.525661 0.138042 0.159 Uiso 1 1 calc R U . . .
 H9BC H 0.220623 0.542851 0.109422 0.159 Uiso 1 1 calc R U . . .
 C10B C -0.0583(10) 0.5626(7) 0.0608(12) 0.074(9) Uiso 1 1 d DG U . . .
 H10D H -0.095417 0.584205 0.032647 0.112 Uiso 1 1 calc R U . . .
 H10E H -0.099346 0.562338 0.098905 0.112 Uiso 1 1 calc R U . . .
 H10F H -0.064057 0.533793 0.041717 0.112 Uiso 1 1 calc R U . . .
 C5B C 0.1047(15) 0.6082(6) -0.0932(10) 0.043(3) Uiso 1 1 d DG U . . .
 C11B C 0.0271(12) 0.6094(5) -0.1529(10) 0.036(7) Uiso 1 1 d DG U . . .
 C13B C -0.1015(11) 0.6066(9) -0.1422(14) 0.176(19) Uiso 1 1 d DG U . . .
 H13D H -0.123529 0.631004 -0.116565 0.264 Uiso 1 1 calc R U . . .
 H13E H -0.148488 0.607735 -0.181662 0.264 Uiso 1 1 calc R U . . .
 H13F H -0.117412 0.579176 -0.121491 0.264 Uiso 1 1 calc R U . . .
 C14B C 0.056(2) 0.5716(8) -0.1921(13) 0.129(14) Uiso 1 1 d DG U . . .
 H14D H 0.140547 0.572488 -0.199985 0.194 Uiso 1 1 calc R U . . .
 H14E H 0.038815 0.544500 -0.170897 0.194 Uiso 1 1 calc R U . . .
 H14F H 0.007740 0.573060 -0.231068 0.194 Uiso 1 1 calc R U . . .
 C12B C 0.048(2) 0.6512(7) -0.1877(13) 0.139(15) Uiso 1 1 d DG U . . .
 H12D H 0.132533 0.653604 -0.195199 0.209 Uiso 1 1 calc R U . . .
 H12E H 0.000534 0.650776 -0.227027 0.209 Uiso 1 1 calc R U . . .
 H12F H 0.024497 0.676119 -0.163440 0.209 Uiso 1 1 calc R U . . .
 C10A C 0.5910(10) 0.5833(7) 0.5220(13) 0.090(11) Uiso 1 1 d DG U . . .
 H10A H 0.633047 0.582429 0.484215 0.135 Uiso 1 1 calc R U . . .
 H10B H 0.598167 0.555058 0.542585 0.135 Uiso 1 1 calc R U . . .
 H10C H 0.626008 0.605903 0.549196 0.135 Uiso 1 1 calc R U . . .
 C7A C 0.4624(9) 0.5933(4) 0.5066(10) 0.028(6) Uiso 1 1 d DG U . . .
 C8A C 0.4449(17) 0.6287(6) 0.4594(11) 0.057(8) Uiso 1 1 d DG U . . .
 H8AA H 0.477790 0.655968 0.476361 0.085 Uiso 1 1 calc R U . . .
 H8AB H 0.359717 0.632352 0.448333 0.085 Uiso 1 1 calc R U . . .
 H8AC H 0.485695 0.620800 0.422861 0.085 Uiso 1 1 calc R U . . .
 C3A C 0.4062(15) 0.6069(6) 0.5652(10) 0.035(3) Uiso 1 1 d DG U . . .
 C9A C 0.4002(18) 0.5539(5) 0.4801(12) 0.064(8) Uiso 1 1 d DG U . . .
 H9AA H 0.455304 0.537107 0.456521 0.096 Uiso 1 1 calc R U . . .
 H9AB H 0.331576 0.562816 0.453088 0.096 Uiso 1 1 calc R U . . .
 H9AC H 0.373199 0.535822 0.513376 0.096 Uiso 1 1 calc R U . . .
 C11A C 0.4903(18) 0.6180(6) 0.738(2) 0.044(7) Uiso 1 1 d D U . . .
 C5A C 0.4204(14) 0.6176(6) 0.6776(11) 0.035(3) Uiso 1 1 d D U . . .
 C13C C 0.6285(19) 0.6120(9) 0.731(3) 0.088(6) Uiso 1 1 d D . . . .
 H13A H 0.669042 0.605881 0.770929 0.132 Uiso 1 1 calc R U . . .
 H13B H 0.660900 0.638658 0.713951 0.132 Uiso 1 1 calc R U . . .
 H13C H 0.640840 0.587700 0.702879 0.132 Uiso 1 1 calc R U . . .
 C14C C 0.455(2) 0.5815(8) 0.785(2) 0.088(6) Uiso 1 1 d D . . . .
 H14A H 0.465467 0.552789 0.766777 0.132 Uiso 1 1 calc R U . . .
 H14B H 0.371590 0.585321 0.793950 0.132 Uiso 1 1 calc R U . . .
 H14C H 0.505912 0.584041 0.822916 0.132 Uiso 1 1 calc R U . . .
 C12C C 0.475(3) 0.6631(8) 0.772(2) 0.088(6) Uiso 1 1 d D . . . .
 H12A H 0.545628 0.668840 0.799250 0.132 Uiso 1 1 calc R U . . .
 H12B H 0.404503 0.662069 0.795330 0.132 Uiso 1 1 calc R U . . .
 H12C H 0.465863 0.686414 0.741040 0.132 Uiso 1 1 calc R U . . .
 P2 P -0.2639(18) 0.7420(5) 0.295(2) 0.075(4) Uiso 0.356(13) 1 d DG U P C 2
 F3 F -0.234(3) 0.7904(7) 0.276(3) 0.110(4) Uiso 0.356(13) 1 d DG U P C 2
 F4 F -0.187(3) 0.7247(12) 0.241(2) 0.110(4) Uiso 0.356(13) 1 d DG U P C 2
 F5 F -0.294(3) 0.6936(6) 0.314(3) 0.110(4) Uiso 0.356(13) 1 d DG U P C 2
 F6 F -0.341(3) 0.7593(11) 0.349(2) 0.110(4) Uiso 0.356(13) 1 d DG U P C 2
 F7 F -0.148(2) 0.7412(12) 0.343(3) 0.110(4) Uiso 0.356(13) 1 d DG U P C 2
 F8 F -0.380(3) 0.7428(12) 0.247(2) 0.110(4) Uiso 0.356(13) 1 d DG U P C 2

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Co1A O2A 1.850(18) . ?
 Co1A O1A 2.04(3) . ?
 Co1A N4A 1.95(4) . ?
 Co1A N2A 2.003(13) . ?
 Co1A N1A 2.053(13) . ?
 Co1A N3A 2.010(10) . ?
 Co1B O2B 1.949(17) . ?
 Co1B O1B 2.04(3) . ?
 Co1B N4B 1.99(4) . ?
 Co1B N1B 2.013(10) . ?
 Co1B N3B 1.995(11) . ?
 Co1B N2B 2.004(15) . ?
 O2B C2B 1.43(3) . ?
 O2A C2A 1.37(3) . ?
 O1B C1B 1.39(2) . ?
 O1A C1A 1.45(2) . ?
 N4A C15A 1.445(18) . ?
 N4A C22A 1.506(16) . ?
 N4A C29A 1.459(17) . ?
 C1A C6A 1.384(16) . ?
 C1A C2A 1.382(14) . ?
 N4B C15B 1.463(17) . ?
 N4B C29B 1.453(17) . ?
 N4B C22B 1.504(16) . ?
 C6B H6B 0.9300 . ?
 C6B C1B 1.401(18) . ?
 C6B C5B 1.395(12) . ?
 C6A H6A 0.9300 . ?
 C6A C5A 1.394(12) . ?
 C1B C2B 1.390(15) . ?
 C2B C3B 1.393(12) . ?
 C2A C3A 1.400(12) . ?
 C4B H4B 0.9300 . ?
 C4B C3B 1.393(11) . ?
 C4B C5B 1.386(11) . ?
 C4A H4A 0.9300 . ?
 C4A C3A 1.386(11) . ?
 C4A C5A 1.385(12) . ?
 C15A H15A 0.9700 . ?
 C15A H15B 0.9700 . ?
 C15A C16A 1.502(18) . ?
 C22A H22A 0.9700 . ?
 C22A H22B 0.9700 . ?
 C22A C23A 1.473(19) . ?
 C15B H15C 0.9700 . ?
 C15B H15D 0.9700 . ?
 C15B C16B 1.483(18) . ?
 C29B H29C 0.9700 . ?
 C29B H29D 0.9700 . ?
 C29B C30B 1.508(18) . ?
 C28A H28A 0.9600 . ?
 C28A H28B 0.9600 . ?
 C28A H28C 0.9600 . ?
 C28A C27A 1.42(2) . ?
 C22B H22C 0.9700 . ?
 C22B H22D 0.9700 . ?
 C22B C23B 1.504(19) . ?
 C29A H29A 0.9700 . ?
 C29A H29B 0.9700 . ?
 C29A C30A 1.492(18) . ?
 C28B H28D 0.9600 . ?
 C28B H28E 0.9600 . ?
 C28B H28F 0.9600 . ?
 C28B C27B 1.42(2) . ?
 C21A H21A 0.9600 . ?
 C21A H21B 0.9600 . ?
 C21A H21C 0.9600 . ?
 C21A C20A 1.43(2) . ?
 C21B H21D 0.9600 . ?
 C21B H21E 0.9600 . ?
 C21B H21F 0.9600 . ?
 C21B C20B 1.41(2) . ?
 P1B F4B 1.5623 . ?
 P1B F1B 1.5294 . ?
 P1B F2B 1.5586 . ?
 P1B F3B 1.5317 . ?
 P1B F5B 1.5760 . ?
 P1B F6B 1.5759 . ?
 P1C F5C 1.4801 . ?
 P1C F1C 1.4746 . ?
 P1C F4C 1.5173 . ?
 P1C F6C 1.4930 . ?
 P1C F3C 1.4984 . ?
 P1C F2C 1.5071 . ?
 C34A H34A 0.9600 . ?
 C34A H34B 0.9600 . ?
 C34A H34C 0.9600 . ?
 C34A C33A 1.43(2) . ?
 C35B H35A 0.9600 . ?
 C35B H35B 0.9600 . ?
 C35B H35C 0.9600 . ?
 C35B C34B 1.44(2) . ?
 N1B C16B 1.2877 . ?
 N1B C20B 1.2765 . ?
 C16B C17B 1.3066 . ?
 C17B H17B 0.9300 . ?
 C17B C18B 1.3112 . ?
 C18B H18B 0.9300 . ?
 C18B C19B 1.3258 . ?
 C19B H19B 0.9300 . ?
 C19B C20B 1.3077 . ?
 N3B C30B 1.2897 . ?
 N3B C34B 1.2748 . ?
 C30B C31B 1.3020 . ?
 C31B H31B 0.9300 . ?
 C31B C32B 1.3071 . ?
 C32B H32B 0.9300 . ?
 C32B C33B 1.3272 . ?
 C33B H33B 0.9300 . ?
 C33B C34B 1.3064 . ?
 C34B H34D 0.9300 . ?
 N2B C23B 1.2836 . ?
 N2B C27B 1.2876 . ?
 C23B C24B 1.3077 . ?
 C24B H24B 0.9300 . ?
 C24B C25B 1.3201 . ?
 C25B H25B 0.9300 . ?
 C25B C26B 1.3231 . ?
 C26B H26B 0.9300 . ?
 C26B C27B 1.3110 . ?
 C27B H27B 0.9300 . ?
 N2A C23A 1.2840 . ?
 N2A C27A 1.2872 . ?
 C23A C24A 1.3083 . ?
 C24A H24A 0.9300 . ?
 C24A C25A 1.3216 . ?
 C25A H25A 0.9300 . ?
 C25A C26A 1.3203 . ?
 C26A H26A 0.9300 . ?
 C26A C27A 1.3130 . ?
 C27A H27A 0.9300 . ?
 N1A C20A 1.2685 . ?
 N1A C16A 1.2971 . ?
 C20A C19A 1.3061 . ?
 C19A H19A 0.9300 . ?
 C19A C18A 1.3311 . ?
 C18A H18A 0.9300 . ?
 C18A C17A 1.3049 . ?
 C17A H17A 0.9300 . ?
 C17A C16A 1.3131 . ?
 N3A C30A 1.2891 . ?
 N3A C33A 1.2752 . ?
 C30A C31A 1.3027 . ?
 C31A H31A 0.9300 . ?
 C31A C32A 1.3074 . ?
 C32A H32A 0.9300 . ?
 C32A C1I 1.3273 . ?
 C1I H1I 0.9300 . ?
 C1I C33A 1.3054 . ?
 C33A H33A 0.9300 . ?
 C3B C7B 1.4878 . ?
 C7B C8B 1.4754 . ?
 C7B C9B 1.4676 . ?
 C7B C10B 1.4716 . ?
 C8B H8BA 0.9600 . ?
 C8B H8BB 0.9600 . ?
 C8B H8BC 0.9600 . ?
 C9B H9BA 0.9600 . ?
 C9B H9BB 0.9600 . ?
 C9B H9BC 0.9600 . ?
 C10B H10D 0.9600 . ?
 C10B H10E 0.9600 . ?
 C10B H10F 0.9600 . ?
 C5B C11B 1.4890 . ?
 C11B C13B 1.4560 . ?
 C11B C14B 1.4625 . ?
 C11B C12B 1.4911 . ?
 C13B H13D 0.9600 . ?
 C13B H13E 0.9600 . ?
 C13B H13F 0.9600 . ?
 C14B H14D 0.9600 . ?
 C14B H14E 0.9600 . ?
 C14B H14F 0.9600 . ?
 C12B H12D 0.9600 . ?
 C12B H12E 0.9600 . ?
 C12B H12F 0.9600 . ?
 C10A H10A 0.9600 . ?
 C10A H10B 0.9600 . ?
 C10A H10C 0.9600 . ?
 C10A C7A 1.4663 . ?
 C7A C8A 1.4719 . ?
 C7A C3A 1.4940 . ?
 C7A C9A 1.4675 . ?
 C8A H8AA 0.9600 . ?
 C8A H8AB 0.9600 . ?
 C8A H8AC 0.9600 . ?
 C9A H9AA 0.9600 . ?
 C9A H9AB 0.9600 . ?
 C9A H9AC 0.9600 . ?
 C11A C5A 1.46(4) . ?
 C11A C13C 1.55(2) . ?
 C11A C14C 1.56(3) . ?
 C11A C12C 1.55(2) . ?
 C13C H13A 0.9600 . ?
 C13C H13B 0.9600 . ?
 C13C H13C 0.9600 . ?
 C14C H14A 0.9600 . ?
 C14C H14B 0.9600 . ?
 C14C H14C 0.9600 . ?
 C12C H12A 0.9600 . ?
 C12C H12B 0.9600 . ?
 C12C H12C 0.9600 . ?
 P2 F3 1.5562 . ?
 P2 F4 1.5789 . ?
 P2 F5 1.5550 . ?
 P2 F6 1.5787 . ?
 P2 F7 1.5841 . ?
 P2 F8 1.5833 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O2A Co1A O1A 90.5(11) . . ?
 O2A Co1A N4A 87.6(12) . . ?
 O2A Co1A N2A 174.2(13) . . ?
 O2A Co1A N1A 90.2(6) . . ?
 O2A Co1A N3A 93.6(6) . . ?
 O1A Co1A N1A 101.3(9) . . ?
 N4A Co1A O1A 177.3(7) . . ?
 N4A Co1A N2A 87.0(10) . . ?
 N4A Co1A N1A 80.6(9) . . ?
 N4A Co1A N3A 86.1(9) . . ?
 N2A Co1A O1A 94.8(11) . . ?
 N2A Co1A N1A 91.0(5) . . ?
 N2A Co1A N3A 84.0(5) . . ?
 N3A Co1A O1A 92.1(9) . . ?
 N3A Co1A N1A 166.1(10) . . ?
 O2B Co1B O1B 92.2(11) . . ?
 O2B Co1B N4B 84.5(11) . . ?
 O2B Co1B N1B 90.6(6) . . ?
 O2B Co1B N3B 93.0(6) . . ?
 O2B Co1B N2B 174.2(13) . . ?
 N4B Co1B O1B 175.4(7) . . ?
 N4B Co1B N1B 82.4(8) . . ?
 N4B Co1B N3B 86.1(9) . . ?
 N4B Co1B N2B 90.0(10) . . ?
 N1B Co1B O1B 100.9(8) . . ?
 N3B Co1B O1B 90.9(8) . . ?
 N3B Co1B N1B 167.6(9) . . ?
 N3B Co1B N2B 84.8(5) . . ?
 N2B Co1B O1B 93.2(11) . . ?
 N2B Co1B N1B 90.5(5) . . ?
 C2B O2B Co1B 104.9(19) . . ?
 C2A O2A Co1A 112(2) . . ?
 C1B O1B Co1B 97(2) . . ?
 C1A O1A Co1A 96(2) . . ?
 C15A N4A Co1A 105.3(16) . . ?
 C15A N4A C22A 112.6(15) . . ?
 C15A N4A C29A 116.8(16) . . ?
 C22A N4A Co1A 107(2) . . ?
 C29A N4A Co1A 102.4(17) . . ?
 C29A N4A C22A 111.8(14) . . ?
 C6A C1A O1A 112(2) . . ?
 C2A C1A O1A 127(2) . . ?
 C2A C1A C6A 121.4(12) . . ?
 C15B N4B Co1B 99.5(19) . . ?
 C15B N4B C22B 114.7(14) . . ?
 C29B N4B Co1B 101.0(18) . . ?
 C29B N4B C15B 118.8(16) . . ?
 C29B N4B C22B 115.1(14) . . ?
 C22B N4B Co1B 104(2) . . ?
 C1B C6B H6B 120.8 . . ?
 C5B C6B H6B 120.8 . . ?
 C5B C6B C1B 118.4(16) . . ?
 C1A C6A H6A 120.8 . . ?
 C1A C6A C5A 118.4(13) . . ?
 C5A C6A H6A 120.8 . . ?
 O1B C1B C6B 111(2) . . ?
 O1B C1B C2B 128(2) . . ?
 C2B C1B C6B 120.3(16) . . ?
 C1B C2B O2B 115.7(17) . . ?
 C1B C2B C3B 120.6(16) . . ?
 C3B C2B O2B 124(2) . . ?
 O2A C2A C1A 111.9(17) . . ?
 O2A C2A C3A 127(2) . . ?
 C1A C2A C3A 120.7(13) . . ?
 C3B C4B H4B 120.1 . . ?
 C5B C4B H4B 120.1 . . ?
 C5B C4B C3B 119.9(13) . . ?
 C3A C4A H4A 119.0 . . ?
 C5A C4A H4A 119.0 . . ?
 C5A C4A C3A 122.0(12) . . ?
 N4A C15A H15A 110.1 . . ?
 N4A C15A H15B 110.1 . . ?
 N4A C15A C16A 108.1(18) . . ?
 H15A C15A H15B 108.4 . . ?
 C16A C15A H15A 110.1 . . ?
 C16A C15A H15B 110.1 . . ?
 N4A C22A H22A 108.8 . . ?
 N4A C22A H22B 108.8 . . ?
 H22A C22A H22B 107.7 . . ?
 C23A C22A N4A 114(2) . . ?
 C23A C22A H22A 108.8 . . ?
 C23A C22A H22B 108.8 . . ?
 N4B C15B H15C 109.5 . . ?
 N4B C15B H15D 109.5 . . ?
 N4B C15B C16B 110.6(19) . . ?
 H15C C15B H15D 108.1 . . ?
 C16B C15B H15C 109.5 . . ?
 C16B C15B H15D 109.5 . . ?
 N4B C29B H29C 109.4 . . ?
 N4B C29B H29D 109.4 . . ?
 N4B C29B C30B 111.4(19) . . ?
 H29C C29B H29D 108.0 . . ?
 C30B C29B H29C 109.4 . . ?
 C30B C29B H29D 109.4 . . ?
 H28A C28A H28B 109.5 . . ?
 H28A C28A H28C 109.5 . . ?
 H28B C28A H28C 109.5 . . ?
 C27A C28A H28A 109.5 . . ?
 C27A C28A H28B 109.5 . . ?
 C27A C28A H28C 109.5 . . ?
 N4B C22B H22C 108.7 . . ?
 N4B C22B H22D 108.7 . . ?
 N4B C22B C23B 114(2) . . ?
 H22C C22B H22D 107.6 . . ?
 C23B C22B H22C 108.7 . . ?
 C23B C22B H22D 108.7 . . ?
 N4A C29A H29A 109.0 . . ?
 N4A C29A H29B 109.0 . . ?
 N4A C29A C30A 112.8(19) . . ?
 H29A C29A H29B 107.8 . . ?
 C30A C29A H29A 109.0 . . ?
 C30A C29A H29B 109.0 . . ?
 H28D C28B H28E 109.5 . . ?
 H28D C28B H28F 109.5 . . ?
 H28E C28B H28F 109.5 . . ?
 C27B C28B H28D 109.5 . . ?
 C27B C28B H28E 109.5 . . ?
 C27B C28B H28F 109.5 . . ?
 H21A C21A H21B 109.5 . . ?
 H21A C21A H21C 109.5 . . ?
 H21B C21A H21C 109.5 . . ?
 C20A C21A H21A 109.5 . . ?
 C20A C21A H21B 109.5 . . ?
 C20A C21A H21C 109.5 . . ?
 H21D C21B H21E 109.5 . . ?
 H21D C21B H21F 109.5 . . ?
 H21E C21B H21F 109.5 . . ?
 C20B C21B H21D 109.5 . . ?
 C20B C21B H21E 109.5 . . ?
 C20B C21B H21F 109.5 . . ?
 F4B P1B F5B 91.5 . . ?
 F4B P1B F6B 88.6 . . ?
 F1B P1B F4B 90.6 . . ?
 F1B P1B F2B 89.6 . . ?
 F1B P1B F3B 179.95(10) . . ?
 F1B P1B F5B 90.7 . . ?
 F1B P1B F6B 89.3 . . ?
 F2B P1B F4B 179.75(7) . . ?
 F2B P1B F5B 88.6 . . ?
 F2B P1B F6B 91.3 . . ?
 F3B P1B F4B 89.4 . . ?
 F3B P1B F2B 90.4 . . ?
 F3B P1B F5B 89.4 . . ?
 F3B P1B F6B 90.6 . . ?
 F6B P1B F5B 179.89(7) . . ?
 F5C P1C F4C 89.7 . . ?
 F5C P1C F6C 176.3 . . ?
 F5C P1C F3C 89.5 . . ?
 F5C P1C F2C 90.5 . . ?
 F1C P1C F5C 89.7 . . ?
 F1C P1C F4C 95.9 . . ?
 F1C P1C F6C 93.3 . . ?
 F1C P1C F3C 179.24(5) . . ?
 F1C P1C F2C 87.6 . . ?
 F6C P1C F4C 92.2 . . ?
 F6C P1C F3C 87.5 . . ?
 F6C P1C F2C 87.4 . . ?
 F3C P1C F4C 84.2 . . ?
 F3C P1C F2C 92.2 . . ?
 F2C P1C F4C 176.4 . . ?
 H34A C34A H34B 109.5 . . ?
 H34A C34A H34C 109.5 . . ?
 H34B C34A H34C 109.5 . . ?
 C33A C34A H34A 109.5 . . ?
 C33A C34A H34B 109.5 . . ?
 C33A C34A H34C 109.5 . . ?
 H35A C35B H35B 109.5 . . ?
 H35A C35B H35C 109.5 . . ?
 H35B C35B H35C 109.5 . . ?
 C34B C35B H35A 109.5 . . ?
 C34B C35B H35B 109.5 . . ?
 C34B C35B H35C 109.5 . . ?
 C16B N1B Co1B 112.5(12) . . ?
 C20B N1B Co1B 129.9(12) . . ?
 C20B N1B C16B 117.2 . . ?
 N1B C16B C15B 111.8(17) . . ?
 N1B C16B C17B 124.5 . . ?
 C17B C16B C15B 123.8(17) . . ?
 C16B C17B H17B 121.5 . . ?
 C16B C17B C18B 117.1 . . ?
 C18B C17B H17B 121.5 . . ?
 C17B C18B H18B 120.1 . . ?
 C17B C18B C19B 119.9 . . ?
 C19B C18B H18B 120.1 . . ?
 C18B C19B H19B 120.5 . . ?
 C20B C19B C18B 119.0 . . ?
 C20B C19B H19B 120.5 . . ?
 N1B C20B C21B 126.9(17) . . ?
 N1B C20B C19B 122.4 . . ?
 C19B C20B C21B 110.6(17) . . ?
 C30B N3B Co1B 110.6(12) . . ?
 C34B N3B Co1B 130.9(12) . . ?
 C34B N3B C30B 117.3 . . ?
 N3B C30B C29B 113.5(16) . . ?
 N3B C30B C31B 124.6 . . ?
 C31B C30B C29B 121.6(16) . . ?
 C30B C31B H31B 121.5 . . ?
 C30B C31B C32B 117.0 . . ?
 C32B C31B H31B 121.5 . . ?
 C31B C32B H32B 120.1 . . ?
 C31B C32B C33B 119.9 . . ?
 C33B C32B H32B 120.1 . . ?
 C32B C33B H33B 120.4 . . ?
 C34B C33B C32B 119.2 . . ?
 C34B C33B H33B 120.4 . . ?
 N3B C34B C35B 130(2) . . ?
 N3B C34B C33B 122.0 . . ?
 N3B C34B H34D 119.0 . . ?
 C33B C34B C35B 108(2) . . ?
 C33B C34B H34D 119.0 . . ?
 C23B N2B Co1B 108.2(15) . . ?
 C23B N2B C27B 116.9 . . ?
 C27B N2B Co1B 134.0(15) . . ?
 N2B C23B C22B 120.8(18) . . ?
 N2B C23B C24B 124.3 . . ?
 C24B C23B C22B 114.8(18) . . ?
 C23B C24B H24B 121.2 . . ?
 C23B C24B C25B 117.6 . . ?
 C25B C24B H24B 121.2 . . ?
 C24B C25B H25B 120.1 . . ?
 C24B C25B C26B 119.7 . . ?
 C26B C25B H25B 120.1 . . ?
 C25B C26B H26B 120.7 . . ?
 C27B C26B C25B 118.5 . . ?
 C27B C26B H26B 120.7 . . ?
 N2B C27B C28B 125(3) . . ?
 N2B C27B C26B 122.9 . . ?
 N2B C27B H27B 118.5 . . ?
 C26B C27B C28B 112(3) . . ?
 C26B C27B H27B 118.5 . . ?
 C23A N2A Co1A 111.7(14) . . ?
 C23A N2A C27A 117.2 . . ?
 C27A N2A Co1A 130.2(14) . . ?
 N2A C23A C22A 117.0(16) . . ?
 N2A C23A C24A 123.9 . . ?
 C24A C23A C22A 118.8(16) . . ?
 C23A C24A H24A 121.1 . . ?
 C23A C24A C25A 117.7 . . ?
 C25A C24A H24A 121.1 . . ?
 C24A C25A H25A 120.1 . . ?
 C26A C25A C24A 119.8 . . ?
 C26A C25A H25A 120.1 . . ?
 C25A C26A H26A 120.8 . . ?
 C27A C26A C25A 118.5 . . ?
 C27A C26A H26A 120.8 . . ?
 N2A C27A C28A 122(3) . . ?
 N2A C27A C26A 122.8 . . ?
 N2A C27A H27A 118.6 . . ?
 C26A C27A C28A 115(2) . . ?
 C26A C27A H27A 118.6 . . ?
 C20A N1A Co1A 129.5(14) . . ?
 C20A N1A C16A 117.0 . . ?
 C16A N1A Co1A 112.3(14) . . ?
 N1A C20A C21A 113.9(19) . . ?
 N1A C20A C19A 123.2 . . ?
 C19A C20A C21A 122.8(19) . . ?
 C20A C19A H19A 120.7 . . ?
 C20A C19A C18A 118.7 . . ?
 C18A C19A H19A 120.7 . . ?
 C19A C18A H18A 120.2 . . ?
 C17A C18A C19A 119.7 . . ?
 C17A C18A H18A 120.2 . . ?
 C18A C17A H17A 121.2 . . ?
 C18A C17A C16A 117.6 . . ?
 C16A C17A H17A 121.2 . . ?
 N1A C16A C15A 112.9(19) . . ?
 N1A C16A C17A 123.8 . . ?
 C17A C16A C15A 123.1(19) . . ?
 C30A N3A Co1A 110.7(13) . . ?
 C33A N3A Co1A 131.0(13) . . ?
 C33A N3A C30A 117.3 . . ?
 N3A C30A C29A 113.5(16) . . ?
 N3A C30A C31A 124.5 . . ?
 C31A C30A C29A 121.8(16) . . ?
 C30A C31A H31A 121.5 . . ?
 C30A C31A C32A 117.1 . . ?
 C32A C31A H31A 121.5 . . ?
 C31A C32A H32A 120.1 . . ?
 C31A C32A C1I 119.8 . . ?
 C1I C32A H32A 120.1 . . ?
 C32A C1I H1I 120.4 . . ?
 C33A C1I C32A 119.1 . . ?
 C33A C1I H1I 120.4 . . ?
 N3A C33A C34A 125(3) . . ?
 N3A C33A C1I 122.1 . . ?
 N3A C33A H33A 119.0 . . ?
 C1I C33A C34A 113(3) . . ?
 C1I C33A H33A 118.9 . . ?
 C2B C3B C4B 119.3(12) . . ?
 C2B C3B C7B 118.0(14) . . ?
 C4B C3B C7B 122.5(12) . . ?
 C8B C7B C3B 113.8 . . ?
 C9B C7B C3B 109.8 . . ?
 C9B C7B C8B 106.6 . . ?
 C9B C7B C10B 109.9 . . ?
 C10B C7B C3B 108.6 . . ?
 C10B C7B C8B 108.2 . . ?
 C7B C8B H8BA 109.5 . . ?
 C7B C8B H8BB 109.5 . . ?
 C7B C8B H8BC 109.5 . . ?
 H8BA C8B H8BB 109.5 . . ?
 H8BA C8B H8BC 109.5 . . ?
 H8BB C8B H8BC 109.5 . . ?
 C7B C9B H9BA 109.5 . . ?
 C7B C9B H9BB 109.5 . . ?
 C7B C9B H9BC 109.5 . . ?
 H9BA C9B H9BB 109.5 . . ?
 H9BA C9B H9BC 109.5 . . ?
 H9BB C9B H9BC 109.5 . . ?
 C7B C10B H10D 109.5 . . ?
 C7B C10B H10E 109.5 . . ?
 C7B C10B H10F 109.5 . . ?
 H10D C10B H10E 109.5 . . ?
 H10D C10B H10F 109.5 . . ?
 H10E C10B H10F 109.5 . . ?
 C6B C5B C11B 121.1(14) . . ?
 C4B C5B C6B 121.3(13) . . ?
 C4B C5B C11B 117.3(13) . . ?
 C5B C11B C12B 110.5 . . ?
 C13B C11B C5B 111.9 . . ?
 C13B C11B C14B 107.4 . . ?
 C13B C11B C12B 108.3 . . ?
 C14B C11B C5B 109.8 . . ?
 C14B C11B C12B 108.9 . . ?
 C11B C13B H13D 109.5 . . ?
 C11B C13B H13E 109.5 . . ?
 C11B C13B H13F 109.5 . . ?
 H13D C13B H13E 109.5 . . ?
 H13D C13B H13F 109.5 . . ?
 H13E C13B H13F 109.5 . . ?
 C11B C14B H14D 109.5 . . ?
 C11B C14B H14E 109.5 . . ?
 C11B C14B H14F 109.5 . . ?
 H14D C14B H14E 109.5 . . ?
 H14D C14B H14F 109.5 . . ?
 H14E C14B H14F 109.5 . . ?
 C11B C12B H12D 109.5 . . ?
 C11B C12B H12E 109.5 . . ?
 C11B C12B H12F 109.5 . . ?
 H12D C12B H12E 109.5 . . ?
 H12D C12B H12F 109.5 . . ?
 H12E C12B H12F 109.5 . . ?
 H10A C10A H10B 109.5 . . ?
 H10A C10A H10C 109.5 . . ?
 H10B C10A H10C 109.5 . . ?
 C7A C10A H10A 109.5 . . ?
 C7A C10A H10B 109.5 . . ?
 C7A C10A H10C 109.5 . . ?
 C10A C7A C8A 112.5 . . ?
 C10A C7A C3A 108.6 . . ?
 C10A C7A C9A 109.9 . . ?
 C8A C7A C3A 109.6 . . ?
 C9A C7A C8A 106.6 . . ?
 C9A C7A C3A 109.6 . . ?
 C7A C8A H8AA 109.5 . . ?
 C7A C8A H8AB 109.5 . . ?
 C7A C8A H8AC 109.5 . . ?
 H8AA C8A H8AB 109.5 . . ?
 H8AA C8A H8AC 109.5 . . ?
 H8AB C8A H8AC 109.5 . . ?
 C2A C3A C7A 121.1(14) . . ?
 C4A C3A C2A 117.4(12) . . ?
 C4A C3A C7A 121.4(12) . . ?
 C7A C9A H9AA 109.5 . . ?
 C7A C9A H9AB 109.5 . . ?
 C7A C9A H9AC 109.5 . . ?
 H9AA C9A H9AB 109.5 . . ?
 H9AA C9A H9AC 109.5 . . ?
 H9AB C9A H9AC 109.5 . . ?
 C5A C11A C13C 112(3) . . ?
 C5A C11A C14C 115(2) . . ?
 C5A C11A C12C 111(2) . . ?
 C13C C11A C14C 105.9(18) . . ?
 C13C C11A C12C 106.6(17) . . ?
 C12C C11A C14C 106.2(19) . . ?
 C6A C5A C11A 118.0(18) . . ?
 C4A C5A C6A 119.9(13) . . ?
 C4A C5A C11A 122.0(16) . . ?
 C11A C13C H13A 109.5 . . ?
 C11A C13C H13B 109.5 . . ?
 C11A C13C H13C 109.5 . . ?
 H13A C13C H13B 109.5 . . ?
 H13A C13C H13C 109.5 . . ?
 H13B C13C H13C 109.5 . . ?
 C11A C14C H14A 109.5 . . ?
 C11A C14C H14B 109.5 . . ?
 C11A C14C H14C 109.5 . . ?
 H14A C14C H14B 109.5 . . ?
 H14A C14C H14C 109.5 . . ?
 H14B C14C H14C 109.5 . . ?
 C11A C12C H12A 109.5 . . ?
 C11A C12C H12B 109.5 . . ?
 C11A C12C H12C 109.5 . . ?
 H12A C12C H12B 109.5 . . ?
 H12A C12C H12C 109.5 . . ?
 H12B C12C H12C 109.5 . . ?
 F3 P2 F4 89.0 . . ?
 F3 P2 F6 90.9 . . ?
 F3 P2 F7 90.4 . . ?
 F3 P2 F8 89.6 . . ?
 F4 P2 F7 91.2 . . ?
 F4 P2 F8 88.8 . . ?
 F5 P2 F3 179.97(14) . . ?
 F5 P2 F4 90.9 . . ?
 F5 P2 F6 89.1 . . ?
 F5 P2 F7 89.6 . . ?
 F5 P2 F8 90.4 . . ?
 F6 P2 F4 179.9(3) . . ?
 F6 P2 F7 88.8 . . ?
 F6 P2 F8 91.2 . . ?
 F8 P2 F7 179.94(5) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Co1A O2A C2A C1A 5.7(16) . . . . ?
 Co1A O2A C2A C3A -175.5(13) . . . . ?
 Co1A O1A C1A C6A 172.2(9) . . . . ?
 Co1A O1A C1A C2A -13.3(15) . . . . ?
 Co1A N4A C15A C16A 48.7(17) . . . . ?
 Co1A N4A C22A C23A 17.6(16) . . . . ?
 Co1A N4A C29A C30A -40.1(17) . . . . ?
 Co1A N2A C23A C22A 15.7(13) . . . . ?
 Co1A N2A C23A C24A -170.1(8) . . . . ?
 Co1A N2A C27A C28A -7(2) . . . . ?
 Co1A N2A C27A C26A 167.3(10) . . . . ?
 Co1A N1A C20A C21A -9.9(16) . . . . ?
 Co1A N1A C20A C19A 166.2(9) . . . . ?
 Co1A N1A C16A C15A 6.0(12) . . . . ?
 Co1A N1A C16A C17A -169.3(7) . . . . ?
 Co1A N3A C30A C29A -13.5(11) . . . . ?
 Co1A N3A C30A C31A 170.6(7) . . . . ?
 Co1A N3A C33A C34A 12(3) . . . . ?
 Co1A N3A C33A C1I -168.9(9) . . . . ?
 Co1B O2B C2B C1B 5.4(16) . . . . ?
 Co1B O2B C2B C3B -178.7(14) . . . . ?
 Co1B O1B C1B C6B 173.3(9) . . . . ?
 Co1B O1B C1B C2B -10.8(17) . . . . ?
 Co1B N4B C15B C16B 50.7(18) . . . . ?
 Co1B N4B C29B C30B -42.9(17) . . . . ?
 Co1B N4B C22B C23B 15.6(16) . . . . ?
 Co1B N1B C16B C15B 7.5(11) . . . . ?
 Co1B N1B C16B C17B -173.7(7) . . . . ?
 Co1B N1B C20B C21B -3.4(18) . . . . ?
 Co1B N1B C20B C19B 171.8(9) . . . . ?
 Co1B N3B C30B C29B -17.5(11) . . . . ?
 Co1B N3B C30B C31B 168.8(7) . . . . ?
 Co1B N3B C34B C35B 5(3) . . . . ?
 Co1B N3B C34B C33B -166.7(9) . . . . ?
 Co1B N2B C23B C22B 12.3(14) . . . . ?
 Co1B N2B C23B C24B -171.3(7) . . . . ?
 Co1B N2B C27B C28B -2(3) . . . . ?
 Co1B N2B C27B C26B 167.9(10) . . . . ?
 O2B C2B C3B C4B 179.4(18) . . . . ?
 O2B C2B C3B C7B 4(2) . . . . ?
 O2A C2A C3A C4A 178.3(17) . . . . ?
 O2A C2A C3A C7A -5(2) . . . . ?
 O1B C1B C2B O2B 5(2) . . . . ?
 O1B C1B C2B C3B -171.5(18) . . . . ?
 O1A Co1A O2A C2A -10.9(12) . . . . ?
 O1A C1A C6A C5A 176.9(15) . . . . ?
 O1A C1A C2A O2A 7(2) . . . . ?
 O1A C1A C2A C3A -172.3(15) . . . . ?
 N4A Co1A O2A C2A 167.2(12) . . . . ?
 N4A C15A C16A N1A -36.4(19) . . . . ?
 N4A C15A C16A C17A 138.9(14) . . . . ?
 N4A C22A C23A N2A -23.1(19) . . . . ?
 N4A C22A C23A C24A 162.4(11) . . . . ?
 N4A C29A C30A N3A 37.8(19) . . . . ?
 N4A C29A C30A C31A -146.1(14) . . . . ?
 C1A C6A C5A C4A -4(3) . . . . ?
 C1A C6A C5A C11A 178.7(15) . . . . ?
 C1A C2A C3A C4A -3(2) . . . . ?
 C1A C2A C3A C7A 174.1(12) . . . . ?
 N4B C15B C16B N1B -41(2) . . . . ?
 N4B C15B C16B C17B 140.1(17) . . . . ?
 N4B C29B C30B N3B 43(2) . . . . ?
 N4B C29B C30B C31B -142.7(15) . . . . ?
 N4B C22B C23B N2B -20(2) . . . . ?
 N4B C22B C23B C24B 163.0(12) . . . . ?
 C6B C1B C2B O2B -179.9(17) . . . . ?
 C6B C1B C2B C3B 4.1(17) . . . . ?
 C6B C5B C11B C13B -167.4(17) . . . . ?
 C6B C5B C11B C14B 73.4(17) . . . . ?
 C6B C5B C11B C12B -46.7(17) . . . . ?
 C6A C1A C2A O2A -179.3(14) . . . . ?
 C6A C1A C2A C3A 1.8(17) . . . . ?
 C1B C6B C5B C4B -4(3) . . . . ?
 C1B C6B C5B C11B -178.3(13) . . . . ?
 C1B C2B C3B C4B -5(3) . . . . ?
 C1B C2B C3B C7B 179.6(12) . . . . ?
 C2B C3B C7B C8B 57.6(14) . . . . ?
 C2B C3B C7B C9B -61.8(14) . . . . ?
 C2B C3B C7B C10B 178.1(14) . . . . ?
 C2A C1A C6A C5A 2.0(16) . . . . ?
 C4B C3B C7B C8B -117.7(18) . . . . ?
 C4B C3B C7B C9B 122.9(18) . . . . ?
 C4B C3B C7B C10B 2.8(18) . . . . ?
 C4B C5B C11B C13B 18.4(19) . . . . ?
 C4B C5B C11B C14B -100.8(19) . . . . ?
 C4B C5B C11B C12B 139.2(19) . . . . ?
 C15A N4A C22A C23A 133(2) . . . . ?
 C15A N4A C29A C30A -155(2) . . . . ?
 C22A N4A C15A C16A -67(3) . . . . ?
 C22A N4A C29A C30A 74(3) . . . . ?
 C22A C23A C24A C25A 174.9(15) . . . . ?
 C15B N4B C29B C30B -150(3) . . . . ?
 C15B N4B C22B C23B 123(3) . . . . ?
 C15B C16B C17B C18B 179.4(13) . . . . ?
 C29B N4B C15B C16B 159(2) . . . . ?
 C29B N4B C22B C23B -94(3) . . . . ?
 C29B C30B C31B C32B -172.4(13) . . . . ?
 C22B N4B C15B C16B -59(4) . . . . ?
 C22B N4B C29B C30B 68(3) . . . . ?
 C22B C23B C24B C25B 177.6(15) . . . . ?
 C29A N4A C15A C16A 162(2) . . . . ?
 C29A N4A C22A C23A -94(3) . . . . ?
 C29A C30A C31A C32A -174.8(13) . . . . ?
 C21A C20A C19A C18A 176.6(18) . . . . ?
 N1B C16B C17B C18B 0.8 . . . . ?
 C16B N1B C20B C21B -176.2(19) . . . . ?
 C16B N1B C20B C19B -0.9 . . . . ?
 C16B C17B C18B C19B -1.2 . . . . ?
 C17B C18B C19B C20B 0.5 . . . . ?
 C18B C19B C20B C21B 176.5(16) . . . . ?
 C18B C19B C20B N1B 0.5 . . . . ?
 C20B N1B C16B C15B -178.5(12) . . . . ?
 C20B N1B C16B C17B 0.2 . . . . ?
 N3B C30B C31B C32B 0.9 . . . . ?
 C30B N3B C34B C35B 171(3) . . . . ?
 C30B N3B C34B C33B -0.9 . . . . ?
 C30B C31B C32B C33B -1.2 . . . . ?
 C31B C32B C33B C34B 0.6 . . . . ?
 C32B C33B C34B C35B -173(2) . . . . ?
 C32B C33B C34B N3B 0.5 . . . . ?
 C34B N3B C30B C29B 173.9(12) . . . . ?
 C34B N3B C30B C31B 0.2 . . . . ?
 N2B C23B C24B C25B 1.0 . . . . ?
 C23B N2B C27B C28B -171(3) . . . . ?
 C23B N2B C27B C26B -0.7 . . . . ?
 C23B C24B C25B C26B -1.3 . . . . ?
 C24B C25B C26B C27B 0.8 . . . . ?
 C25B C26B C27B C28B 171(3) . . . . ?
 C25B C26B C27B N2B 0.3 . . . . ?
 C27B N2B C23B C22B -176.4(15) . . . . ?
 C27B N2B C23B C24B 0.0 . . . . ?
 N2A C23A C24A C25A 0.9 . . . . ?
 C23A N2A C27A C28A -175(2) . . . . ?
 C23A N2A C27A C26A -0.9 . . . . ?
 C23A C24A C25A C26A -1.3 . . . . ?
 C24A C25A C26A C27A 0.6 . . . . ?
 C25A C26A C27A C28A 175(2) . . . . ?
 C25A C26A C27A N2A 0.5 . . . . ?
 C27A N2A C23A C22A -174.0(14) . . . . ?
 C27A N2A C23A C24A 0.2 . . . . ?
 N1A Co1A O2A C2A -112.2(14) . . . . ?
 N1A C20A C19A C18A 0.9 . . . . ?
 C20A N1A C16A C15A 174.3(12) . . . . ?
 C20A N1A C16A C17A -0.9 . . . . ?
 C20A C19A C18A C17A -1.2 . . . . ?
 C19A C18A C17A C16A 0.5 . . . . ?
 C18A C17A C16A C15A -174.2(13) . . . . ?
 C18A C17A C16A N1A 0.5 . . . . ?
 C16A N1A C20A C21A -175.9(17) . . . . ?
 C16A N1A C20A C19A 0.2 . . . . ?
 N3A Co1A O2A C2A 81.3(14) . . . . ?
 N3A C30A C31A C32A 0.8 . . . . ?
 C30A N3A C33A C34A -180(3) . . . . ?
 C30A N3A C33A C1I -0.8 . . . . ?
 C30A C31A C32A C1I -1.2 . . . . ?
 C31A C32A C1I C33A 0.6 . . . . ?
 C32A C1I C33A C34A 180(3) . . . . ?
 C32A C1I C33A N3A 0.5 . . . . ?
 C33A N3A C30A C29A 176.1(12) . . . . ?
 C33A N3A C30A C31A 0.2 . . . . ?
 C3B C4B C5B C6B 4(3) . . . . ?
 C3B C4B C5B C11B 177.6(16) . . . . ?
 C5B C6B C1B O1B 176.8(16) . . . . ?
 C5B C6B C1B C2B 0.6(16) . . . . ?
 C5B C4B C3B C2B 1(3) . . . . ?
 C5B C4B C3B C7B 176.4(16) . . . . ?
 C10A C7A C3A C2A -178.9(14) . . . . ?
 C10A C7A C3A C4A -1.9(17) . . . . ?
 C8A C7A C3A C2A 57.9(14) . . . . ?
 C8A C7A C3A C4A -125.2(17) . . . . ?
 C3A C4A C5A C6A 3(3) . . . . ?
 C3A C4A C5A C11A -180.0(17) . . . . ?
 C9A C7A C3A C2A -58.8(14) . . . . ?
 C9A C7A C3A C4A 118.1(17) . . . . ?
 C5A C4A C3A C2A 0(3) . . . . ?
 C5A C4A C3A C7A -176.7(16) . . . . ?
 C13C C11A C5A C6A -175.7(16) . . . . ?
 C13C C11A C5A C4A 8(3) . . . . ?
 C14C C11A C5A C6A 63(2) . . . . ?
 C14C C11A C5A C4A -113(2) . . . . ?
 C12C C11A C5A C6A -57(2) . . . . ?
 C12C C11A C5A C4A 126(2) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 248 electrons were 
found in a volume of 1076Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Unit Cell 
which account for 400 electrons 
per unit cell.
;
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.645 0.115 0.206 269.2 61.8 '2 Toluene'
 2 -0.520 -0.115 0.794 269.2 62.1 '2 Toluene'
 3 0.051 0.385 0.706 269.2 61.9 '2 Toluene'
 4 -0.151 0.615 0.294 269.2 62.0 '2 Toluene'

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

data_Me2tpa_1900MPa
_audit_creation_date               2024-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;

_publ_contact_author_name        'Stephen A. Moggach'                                
_publ_contact_author_address                                                    
;                                                                               
Prof Stephen Moggach
Professor of Structural Chemistry
Chemistry, M310
School of Molecular Sciences
The University of Western Australia
35 Stirling Hwy, Crawley, WA 6009
AUSTRALIA
;                                                                               
                                                                                
_publ_contact_author_phone       '+61 8 6488 7107'                              
_publ_contact_author_email       'stephen.moggach@uwa.edu.au'            
        
	
_chemical_name_common             'Co(Me2tpa)(dbdiox)'
_chemical_name_systematic          
'Cobalt(bis(2-pyridyl-3-methyl)(pyridyl)amine)(3,5-di-tert-butyl-1,2-dioxolene)'
_chemical_formula_moiety           'C34 H42 Co N4 O2, [P F6], [C7 H8]'
_chemical_formula_sum              'C41 H50 Co F6 N4 O2 P'
_chemical_formula_weight           834.75
_chemical_melting_point            ?

#CIF VALIDATION:

# start Validation Reply Form

_vrf_ATOM007_Me2tpa_1900MPa
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured. This meant that
the anisotropic displacements parameters could not be refined.
;

_vrf_THETM01_Me2tpa_1900MPa
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT029_Me2tpa_1900MPa
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.493 Why?
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT084_Me2tpa_1900MPa
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.47 Report
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT201_Me2tpa_1900MPa
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 82 Report
RESPONSE: The crystal is in a dimond anvil cell, so a portion of the
diffraction sphere is shaded and cannot be measured. This meant that
the anisotropic displacements parameters could not be refined.
;

_vrf_PLAT082_Me2tpa_1900MPa
;
PROBLEM: High R1 Value .................................. 0.16 Report
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT242_Me2tpa_1900MPa
;
PROBLEM: Low ’MainMol’ Ueq as Compared to Neighbors of C11B Check
RESPONSE:  C11B is the central atom of a tertiary-butyl group. The
three methyl groups connected to it are free to rotate.
;

_vrf_PLAT341_Me2tpa_1900MPa
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03298 Ang.
RESPONSE: Data were collected at high pressure using a diamond anvil cell
which limits data quality through shading of reflections, reducing the
data completeness to < 50% and decreasing the diffraction strength of
the sample by increasing the mosaicity.
;

_vrf_PLAT412_Me2tpa_1900MPa
;
PROBLEM: Short Intra XH3 .. XHn H4B ..H10F . 1.79 Ang.
RESPONSE: The structure is at high-pressure.
;

_vrf_PLAT910_Me2tpa_1900MPa
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 29 Note
RESPONSE: See below for sections 4 and 5 of PLATON ckf.
Section 4
===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured Total Missing
-------------------------------------------------------------------------------

Note: The Reported Completeness refers to the Actual H,K,L Index Range


Section 5
===============================================================================
R-Value Statistics as a Function of Resolution (in Resolution Shell)
===============================================================================
Theta sin(Th)/L    #     R1    wR2      S     Rs av(I/SigW)   av(I)    av(SigW)
-------------------------------------------------------------------------------
 12.38  0.302    879  0.143  0.480  2.171  0.053   3.99     9564.90     1874.81
 15.68  0.380    779  0.163  0.451  1.852  0.097   3.51     2864.05      615.52
 18.02  0.435    724  0.177  0.490  1.454  0.209   2.23     1521.42      471.47
 18.16  0.439     46  0.183  0.478  1.099  0.329   1.67     1137.64      474.82

R(sig) = sum(sig(I)) / sum(I) =  0.0774

-------------------------------------------------------------------------------
From FCF: R1 = 0.1550(   1704), wR2 = 0.4719(   2428), S =   1.956
From CIF: R1 = 0.1550(   1704), wR2 = 0.4719(   2428), S =   1.956, Npar =  232

No (SHELXL) Optimized Weights:  wR2 = 0.3826         , S =    6.96
;

_vrf_PLAT911_Me2tpa_1900MPa
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.439 688 Report
RESPONSE: See response to previous query (PLAT910).
;

# end Validation Reply Form

loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     10.9775(7)
_cell_length_b                     29.979(2)
_cell_length_c                     21.203(11)
_cell_angle_alpha                  90
_cell_angle_beta                   93.936(12)
_cell_angle_gamma                  90
_cell_volume                       6961(4)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      8679
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        23.2880
_cell_measurement_theta_min        3.2640
_shelx_estimated_absorpt_T_max     0.970
_shelx_estimated_absorpt_T_min     0.924
_exptl_absorpt_coefficient_mu      0.618
_exptl_absorpt_correction_T_max    0.7442
_exptl_absorpt_correction_T_min    0.3701
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1306 before and 0.0966 after correction.
The Ratio of minimum to maximum transmission is 0.4973.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dull red'
_exptl_crystal_colour_lustre       dull
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.593
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               3488
_exptl_crystal_size_max            0.13
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1448
_diffrn_reflns_av_unetI/netI       0.0774
_diffrn_reflns_Laue_measured_fraction_full  0.493
_diffrn_reflns_Laue_measured_fraction_max  0.493
_diffrn_reflns_limit_h_max         9
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         22
_diffrn_reflns_limit_k_min         -26
_diffrn_reflns_limit_l_max         8
_diffrn_reflns_limit_l_min         -8
_diffrn_reflns_number              19315
_diffrn_reflns_point_group_measured_fraction_full  0.493
_diffrn_reflns_point_group_measured_fraction_max  0.493
_diffrn_reflns_theta_full          18.161
_diffrn_reflns_theta_max           18.161
_diffrn_reflns_theta_min           3.294
_diffrn_ambient_temperature        293(2)
_diffrn_ambient_pressure           1900000
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.493
_diffrn_measured_fraction_theta_max  0.493
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -40.00 -15.00   0.50  240.00    --   13.12  77.00 -20.00   50
  2  ω     -1.00  24.00   0.50  240.00    --   13.12 -77.00-145.00   50
  3  ω    -53.00 -28.00   0.50  240.00    --  -13.27  77.00 -20.00   50
  4  ω    -13.00  12.00   0.50  240.00    --  -13.27 -77.00-145.00   50
  5  ω    -45.00 -19.00   0.50  240.00    --   13.12  40.00 167.00   52
  6  ω    -24.00   1.00   0.50  240.00    --   13.12 -40.00  12.00   50
  7  ω     71.00  96.00   0.50  240.00    --   13.12 178.00  90.00   50
  8  ω    -23.00  15.00   0.50  240.00    --   13.12 -13.00   3.00   76
  9  ω    -46.00  31.00   0.50  240.00    --   13.12  26.00  -8.00  154
 10  ω      4.00  36.00   0.50  240.00    --   13.12 -82.00  29.00   64
 11  ω      7.00  32.00   0.50  240.00    --   13.12 -82.00-151.00   50
 12  ω    -36.00 -16.00   0.50  240.00    --   13.12  38.00   0.00   40
 13  ω     15.00  42.00   0.50  240.00    --   13.12 -57.00-180.00   54
 14  ω     18.00  58.00   0.50  240.00    --   13.12-114.00  45.00   80
 15  ω    -29.00   2.00   0.50  240.00    --  -13.27  97.00 -35.00   62
 16  ω    -68.00 -25.00   0.50  240.00    --  -13.27  82.00 151.00   86
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Rigaku XtaLAB Synergy S'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1704
_reflns_number_total               2428
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'XS  (Sheldrick, 2008)'
_refine_diff_density_max           1.154
_refine_diff_density_min           -0.886
_refine_diff_density_rms           0.165
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.956
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       232
_refine_ls_number_reflns           2428
_refine_ls_number_restraints       245
_refine_ls_R_factor_all            0.2007
_refine_ls_R_factor_gt             0.1550
_refine_ls_restrained_S_all        1.914
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.4156
_refine_ls_wR_factor_ref           0.4719
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20A-C21A = C33A-C34A = C28A-C27A = C21B-C20B = C35B-C34B = C28B-C27B
 1.43 with sigma of 0.02
 N4A-C15A = N4A-C29A = N4A-C22A = N4B-C15B = N4B-C22B = N4B-C29B
 1.473 with sigma of 0.02
 C22A-C23A = C29A-C30A = C16A-C15A = C16B-C15B = C30B-C29B = C22B-C23B
 1.493 with sigma of 0.02
 C3A-C2A = C4A-C3A = C5A-C4A = C6A-C5A = C6A-C1A = C2A-C1A = C3B-C2B = C4B-C3B
 = C5B-C4B = C6B-C5B = C6B-C1B = C2B-C1B
 1.4 with sigma of 0.02
 C3B-C5B
 2.4 with sigma of 0.02
 C4B-C6B
 2.4 with sigma of 0.02
 C5B-C1B
 2.4 with sigma of 0.02
 C1B-C3B
 2.4 with sigma of 0.02
 C2B-C4B
 2.4 with sigma of 0.02
 C2A-C4A
 2.4 with sigma of 0.02
 C3A-C5A
 2.4 with sigma of 0.02
 C4A-C6A
 2.4 with sigma of 0.02
 C5A-C1A
 2.4 with sigma of 0.02
 C6A-C2A
 2.4 with sigma of 0.02
 C1A-C3A
 2.4 with sigma of 0.02
 N2A-C23A \\sim N2A-C27A
 with sigma of 0.02
 C11B-C13B \\sim C11B-C14B \\sim C11B-C12B \\sim C11B-C5B
 with sigma of 0.02
 C11A-C13A \\sim C11A-C5A \\sim C11A-C14A
 with sigma of 0.02
 C13B-C14B \\sim C13B-C12B \\sim C14B-C12B
 with sigma of 0.04
 C14A-C13A \\sim C14A-C5A
 with sigma of 0.04
 C5B-C13B \\sim C5B-C14B \\sim C5B-C12B
 with sigma of 0.04
 C7B-C8B \\sim C7B-C9B \\sim C7B-C10B \\sim C7B-C3B
 with sigma of 0.02
 C14A-C11A \\sim C14C-C11A
 with sigma of 0.02
 C4B-C5B \\sim C3B-C4B \\sim C4A-C3A \\sim C4A-C5A
 with sigma of 0.02
 C23A-C24A \\sim C24A-C25A \\sim C25A-C26A \\sim C26A-C27A
 with sigma of 0.02
 C6A-C5A \\sim C2A-C3A \\sim C3B-C2B \\sim C6B-C5B
 with sigma of 0.02
 C4B-C5B \\sim C4A-C5A
 with sigma of 0.02
 C14C-C11A \\sim C13A-C11A \\sim C11A-C14A
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 C8B-C9B \\sim C8B-C10B \\sim C9B-C10B
 with sigma of 0.04
 N2A-C26A \\sim N2A-C24A
 with sigma of 0.04
 C3B-C8B \\sim C3B-C9B \\sim C3B-C10B
 with sigma of 0.04
 C25A-C27A \\sim C25A-C23A \\sim C26A-C24A \\sim C27A-C23A
 with sigma of 0.04
 N1A-C20A \\sim N1A-C16A
 with sigma of 0.02
 C20A-C19A \\sim C19A-C18A \\sim C18A-C17A \\sim C17A-C16A
 with sigma of 0.02
 N1A-C17A \\sim N1A-C19A
 with sigma of 0.04
 C18A-C16A \\sim C18A-C20A \\sim C17A-C19A \\sim C16A-C20A
 with sigma of 0.04
 C7A-C8A \\sim C7A-C3A \\sim C7A-C9A \\sim C7A-C10A
 with sigma of 0.02
 C8A-C3A \\sim C8A-C9A \\sim C3A-C9A
 with sigma of 0.04
 C10A-C8A \\sim C10A-C3A \\sim C10A-C9A
 with sigma of 0.04
 N3A-C30A \\sim N3A-C33A
 with sigma of 0.02
 C30A-C31A \\sim C31A-C32A \\sim C32A-C1I \\sim C1I-C33A
 with sigma of 0.02
 N3A-C1I \\sim N3A-C31A
 with sigma of 0.04
 C32A-C33A \\sim C32A-C30A \\sim C1I-C31A \\sim C33A-C30A
 with sigma of 0.04
 C4A-C3A \\sim C3B-C4B
 with sigma of 0.02
 C3B-C2B \\sim C2A-C3A
 with sigma of 0.02
 C29B-C22B \\sim C22B-C15B
 with sigma of 0.02
 C22B-C15B \\sim C15B-C29B
 with sigma of 0.02
 C15B-C29B \\sim C29B-C22B
 with sigma of 0.02
 C15A-C29A \\sim C29A-C22A
 with sigma of 0.02
 C29A-C22A \\sim C22A-C15A
 with sigma of 0.02
 C22A-C15A \\sim C15A-C29A
 with sigma of 0.02
 C2B-C1B \\sim C2A-C1A
 with sigma of 0.02
 P2-F3 \\sim P2-F4 \\sim P2-F5 \\sim P2-F6 \\sim P2-F7 \\sim P2-F8
 with sigma of 0.02
 F3-F4 \\sim F3-F6 \\sim F3-F7 \\sim F3-F8 \\sim F5-F4 \\sim F5-F6 \\sim F5-F7
\\sim F5-F8
 with sigma of 0.04
 F3-F5 \\sim F4-F6 \\sim F8-F7
 with sigma of 0.05
3. Restrained planarity
 C6B, C1B, C2B, C4B, C3B, C5B
 with sigma of 0.1
 N2A, C23A, C24A, C25A, C26A, C27A
 with sigma of 0.1
 N1A, C20A, C19A, C18A, C17A, C16A
 with sigma of 0.1
 N3A, C30A, C31A, C32A, C1I, C33A
 with sigma of 0.1
 C1A, C6A, C2A, C4A, C3A, C5A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C5B \\sim C11B \\sim C13B \\sim C14B \\sim C12B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C14A \\sim C11A \\sim C13A \\sim C5A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C3B \\sim C7B \\sim C8B \\sim C9B \\sim C10B: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N2A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N1A \\sim C20A \\sim C19A \\sim C18A \\sim C17A \\sim C16A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C10A \\sim C7A \\sim C8A \\sim C3A \\sim C9A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N3A \\sim C30A \\sim C31A \\sim C32A \\sim C1I \\sim C33A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
P2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uiso(C13A) = Uiso(C14A) = Uiso(C14C)
Uiso(P1B) = Uiso(P2)
Uiso(F1B) = Uiso(F2B) = Uiso(F6B) = Uiso(F6) = Uiso(F7) = Uiso(F5) = Uiso(F5B)
= Uiso(F4) = Uiso(F4B) = Uiso(F8) = Uiso(F3B) = Uiso(F3)
Uiso(C28A) = Uiso(C21A) = Uiso(C34A)
Uiso(C28B) = Uiso(C21B) = Uiso(C35B)
Uiso(C21B) = Uiso(C20B) = Uiso(N1B) = Uiso(C16B) = Uiso(C17B) = Uiso(C18B) =
Uiso(C19B)
Uiso(C6B) = Uiso(C1B) = Uiso(C2B) = Uiso(C4B) = Uiso(C3B) = Uiso(C5B)
Uiso(N2B) = Uiso(C23B) = Uiso(C24B) = Uiso(C25B) = Uiso(C26B) = Uiso(C27B)
Uiso(C30B) = Uiso(C31B) = Uiso(C32B) = Uiso(C33B) = Uiso(C34B) = Uiso(N3B)
Uiso(N4B) = Uiso(C15B) = Uiso(C22B) = Uiso(C29B)
Uiso(N3A) = Uiso(C30A) = Uiso(C31A) = Uiso(C32A) = Uiso(C1I) = Uiso(C33A)
Uiso(C29A) = Uiso(N4A) = Uiso(C22A) = Uiso(C15A)
Uiso(N1A) = Uiso(C20A) = Uiso(C19A) = Uiso(C18A) = Uiso(C17A) = Uiso(C16A)
Uiso(C1A) = Uiso(C6A) = Uiso(C2A) = Uiso(C4A) = Uiso(C3A) = Uiso(C5A)
Uiso(O1B) = Uiso(O2B)
Uiso(O2A) = Uiso(O1A)
5. Rigid body (RIGU) restrains
 C5B, C11B, C13B, C14B, C12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14A, C11A, C13A, C5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3B, C7B, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C23A, C24A, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1A, C20A, C19A, C18A, C17A, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10A, C7A, C8A, C3A, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3A, C30A, C31A, C32A, C1I, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1C, P1C, F5C, F3C, F6C, F2C, F4C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F3, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C28B)=Sof(H28d)=Sof(H28e)=Sof(H28f)=Sof(H34d)=1-FVAR(1)
 Sof(C35B)=Sof(H35a)=Sof(H35b)=Sof(H35c)=Sof(H27B)=FVAR(1)
 Sof(C34A)=Sof(H34a)=Sof(H34b)=Sof(H34c)=Sof(H27A)=1-FVAR(2)
 Sof(C28A)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(H33A)=FVAR(2)
 Sof(P1B)=Sof(F4B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F5B)=Sof(F6B)=1-FVAR(3)
 Sof(P2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(3)
7.a Free rotating group:
 P1B(F4B,F1B,F2B,F3B,F5B,F6B), P1C(F5C,F1C,F4C,F6C,F3C,F2C), N1B(C16B,C17B,
 C18B,C19B,C20B), N3B(C30B,C31B,C32B,C33B,C34B), N2B(C23B,C24B,C25B,C26B,C27B),
 N2A(C23A,C24A,C25A,C26A,C27A), N1A(C20A,C19A,C18A,C17A,C16A), N3A(C30A,C31A,
 C32A,C1I,C33A), C3B(C7B,C8B,C9B,C10B), C5B(C11B,C13B,C14B,C12B), C10A(C7A,C8A,
 C3A,C9A), C14A(C11A), P2(F3,F4,F5,F6,F7,F8)
7.b Secondary CH2 refined with riding coordinates:
 C15A(H15a,H15b), C22A(H22a,H22b), C15B(H15c,H15d), C29B(H29c,H29d), C22B(H22c,
 H22d), C29A(H29a,H29b)
7.c Me refined with riding coordinates:
 C13B(H13d,H13e,H13f), C14B(H14g,H14h,H14i), C12B(H12a,H12b,H12c), C14A(H14a,
 H14b,H14c)
7.d Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6A(H6A), C4B(H4B), C4A(H4A), C17B(H17B), C18B(H18B), C19B(H19B),
 C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34d), C24B(H24B), C25B(H25B),
 C26B(H26B), C27B(H27B), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A),
 C19A(H19A), C18A(H18A), C17A(H17A), C31A(H31A), C32A(H32A), C1I(H1I),
 C33A(H33A)
7.e Idealised Me refined as rotating group:
 C28A(H28a,H28b,H28c), C28B(H28d,H28e,H28f), C21A(H21a,H21b,H21c), C21B(H21d,
 H21e,H21f), C34A(H34a,H34b,H34c), C35B(H35a,H35b,H35c), C8B(H8Ba,H8Bb,H8Bc),
 C9B(H9Ba,H9Bb,H9Bc), C10B(H10d,H10e,H10f), C10A(H10a,H10b,H10c), C8A(H8Aa,H8Ab,
 H8Ac), C9A(H9Aa,H9Ab,H9Ac), C13A(H13a,H13b,H13c), C14C(H14d,H14e,H14f)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       direct
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Co1A Co 0.0487(3) 0.63973(11) 0.5332(4) 0.0280(16) Uiso 1 1 d . . . . .
 Co1B Co 0.4747(3) 0.62506(11) 0.0504(4) 0.0291(17) Uiso 1 1 d . . . . .
 O2B O 0.3167(14) 0.6004(5) 0.0731(17) 0.034(4) Uiso 1 1 d . . . . .
 O2A O 0.2021(15) 0.6203(5) 0.5116(19) 0.040(4) Uiso 1 1 d . . . . .
 O1B O 0.4198(14) 0.6250(5) -0.0429(18) 0.034(4) Uiso 1 1 d . . . . .
 O1A O 0.0961(15) 0.6323(5) 0.6278(19) 0.040(4) Uiso 1 1 d . . . . .
 N4A N 0.0065(14) 0.6486(5) 0.4403(19) 0.032(4) Uiso 1 1 d D . . . .
 C1A C 0.2294(15) 0.6250(5) 0.6177(15) 0.032(4) Uiso 1 1 d D . . . .
 N4B N 0.5189(15) 0.6272(5) 0.146(2) 0.042(4) Uiso 1 1 d D . . . .
 C6B C 0.2244(16) 0.6194(6) -0.0934(14) 0.033(4) Uiso 1 1 d D . . . .
 H6B H 0.259504 0.628944 -0.129741 0.039 Uiso 1 1 calc R U . . .
 C6A C 0.2940(17) 0.6258(6) 0.6759(14) 0.032(4) Uiso 1 1 d D . . . .
 H6A H 0.254785 0.631072 0.712647 0.038 Uiso 1 1 calc R U . . .
 C1B C 0.2931(16) 0.6160(6) -0.0352(14) 0.033(4) Uiso 1 1 d D . . . .
 C2B C 0.2398(17) 0.6017(7) 0.0187(14) 0.033(4) Uiso 1 1 d D . . . .
 C2A C 0.2836(17) 0.6165(6) 0.5621(14) 0.032(4) Uiso 1 1 d D . . . .
 C4B C 0.0477(16) 0.5932(7) -0.0408(12) 0.033(4) Uiso 1 1 d D . . . .
 H4B H -0.035353 0.586786 -0.042661 0.039 Uiso 1 1 calc R U . . .
 C4A C 0.4728(16) 0.6088(7) 0.6221(12) 0.032(4) Uiso 1 1 d D . . . .
 H4A H 0.556763 0.604166 0.623687 0.038 Uiso 1 1 calc R U . . .
 C15A C 0.0302(18) 0.6056(5) 0.4143(16) 0.032(4) Uiso 1 1 d D . . . .
 H15A H 0.117517 0.600569 0.414459 0.039 Uiso 1 1 calc R U . . .
 H15B H -0.004377 0.603809 0.371017 0.039 Uiso 1 1 calc R U . . .
 C22A C -0.1246(15) 0.6612(7) 0.4382(18) 0.032(4) Uiso 1 1 d D . . . .
 H22A H -0.137509 0.684412 0.406523 0.039 Uiso 1 1 calc R U . . .
 H22B H -0.171545 0.635492 0.422983 0.039 Uiso 1 1 calc R U . . .
 C15B C 0.5015(19) 0.5802(6) 0.1621(17) 0.042(4) Uiso 1 1 d D . . . .
 H15C H 0.414907 0.573443 0.161029 0.051 Uiso 1 1 calc R U . . .
 H15D H 0.536784 0.574444 0.204482 0.051 Uiso 1 1 calc R U . . .
 C29B C 0.4351(18) 0.6601(6) 0.1675(16) 0.042(4) Uiso 1 1 d D . . . .
 H29C H 0.464127 0.670492 0.209188 0.051 Uiso 1 1 calc R U . . .
 H29D H 0.355507 0.646546 0.170819 0.051 Uiso 1 1 calc R U . . .
 C28A C -0.111(5) 0.669(2) 0.661(2) 0.050(8) Uiso 0.45(4) 1 d D . P A 1
 H28A H -0.153920 0.646787 0.682567 0.075 Uiso 0.45(4) 1 calc R U P A 1
 H28B H -0.113523 0.696954 0.684224 0.075 Uiso 0.45(4) 1 calc R U P A 1
 H28C H -0.027212 0.660488 0.658642 0.075 Uiso 0.45(4) 1 calc R U P A 1
 C22B C 0.6506(15) 0.6414(7) 0.1489(18) 0.042(4) Uiso 1 1 d D . . . .
 H22C H 0.663407 0.662950 0.182881 0.051 Uiso 1 1 calc R U . . .
 H22D H 0.700813 0.615617 0.160093 0.051 Uiso 1 1 calc R U . . .
 C29A C 0.0864(18) 0.6848(6) 0.4257(16) 0.032(4) Uiso 1 1 d D . . . .
 H29A H 0.057419 0.697889 0.385645 0.039 Uiso 1 1 calc R U . . .
 H29B H 0.167538 0.672979 0.420940 0.039 Uiso 1 1 calc R U . . .
 C28B C 0.625(6) 0.6720(19) -0.073(2) 0.039(3) Uiso 0.42(3) 1 d D . P B 1
 H28D H 0.568710 0.696559 -0.075105 0.058 Uiso 0.42(3) 1 calc R U P B 1
 H28E H 0.581743 0.644898 -0.083912 0.058 Uiso 0.42(3) 1 calc R U P B 1
 H28F H 0.685744 0.676931 -0.103230 0.058 Uiso 0.42(3) 1 calc R U P B 1
 C21A C -0.078(2) 0.5622(9) 0.6148(14) 0.050(8) Uiso 1 1 d D . . . .
 H21A H -0.048152 0.536731 0.638795 0.075 Uiso 1 1 calc R U . . .
 H21B H -0.158836 0.569256 0.625729 0.075 Uiso 1 1 calc R U . . .
 H21C H -0.024895 0.587178 0.624299 0.075 Uiso 1 1 calc R U . . .
 C21B C 0.607(2) 0.5521(8) -0.0453(14) 0.039(3) Uiso 1 1 d D . . . .
 H21D H 0.537675 0.570767 -0.057150 0.058 Uiso 1 1 calc R U . . .
 H21E H 0.603441 0.525748 -0.070973 0.058 Uiso 1 1 calc R U . . .
 H21F H 0.680635 0.568143 -0.051383 0.058 Uiso 1 1 calc R U . . .
 P1B P -0.2227(12) 0.7417(3) 0.2912(14) 0.064(5) Uiso 0.657(17) 1 d G . P C 1
 F4B F -0.304(2) 0.7291(8) 0.3454(16) 0.105(5) Uiso 0.657(17) 1 d G . P C 1
 F1B F -0.186(2) 0.6931(4) 0.2839(17) 0.105(5) Uiso 0.657(17) 1 d G . P C 1
 F2B F -0.142(2) 0.7545(8) 0.2372(15) 0.105(5) Uiso 0.657(17) 1 d G . P C 1
 F3B F -0.259(2) 0.7904(4) 0.2985(17) 0.105(5) Uiso 0.657(17) 1 d G . P C 1
 F5B F -0.3324(17) 0.7355(7) 0.2408(17) 0.105(5) Uiso 0.657(17) 1 d G . P C 1
 F6B F -0.1128(18) 0.7479(8) 0.3415(15) 0.105(5) Uiso 0.657(17) 1 d G . P C 1
 P1C P 0.7232(6) 0.4722(2) 0.7109(7) 0.057(3) Uiso 1 1 d G . . . .
 F5C F 0.6283(10) 0.4407(3) 0.6870(9) 0.120(8) Uiso 1 1 d G . . . .
 F1C F 0.8050(12) 0.4550(5) 0.6649(8) 0.148(10) Uiso 1 1 d G . . . .
 F4C F 0.7621(11) 0.4397(4) 0.7625(8) 0.097(7) Uiso 1 1 d G . . . .
 F6C F 0.8127(10) 0.5061(3) 0.7356(9) 0.121(8) Uiso 1 1 d G . . . .
 F3C F 0.6388(11) 0.4894(5) 0.7572(9) 0.161(11) Uiso 1 1 d G . . . .
 F2C F 0.6796(11) 0.5059(4) 0.6625(9) 0.091(7) Uiso 1 1 d G . . . .
 C34A C 0.107(4) 0.7190(16) 0.6401(17) 0.050(8) Uiso 0.55(4) 1 d D . P A 2
 H34A H 0.031074 0.703874 0.643537 0.075 Uiso 0.55(4) 1 calc R U P A 2
 H34B H 0.111331 0.744507 0.667543 0.075 Uiso 0.55(4) 1 calc R U P A 2
 H34C H 0.173467 0.699096 0.652029 0.075 Uiso 0.55(4) 1 calc R U P A 2
 C35B C 0.414(4) 0.7163(14) -0.0430(15) 0.039(3) Uiso 0.58(3) 1 d D . P B 2
 H35A H 0.498231 0.720351 -0.050738 0.058 Uiso 0.58(3) 1 calc R U P B 2
 H35B H 0.366011 0.739567 -0.063466 0.058 Uiso 0.58(3) 1 calc R U P B 2
 H35C H 0.386430 0.687863 -0.059393 0.058 Uiso 0.58(3) 1 calc R U P B 2
 N1B N 0.5529(12) 0.5642(4) 0.0586(13) 0.039(3) Uiso 1 1 d G . . . .
 C16B C 0.5612(13) 0.5512(6) 0.1161(12) 0.039(3) Uiso 1 1 d DG . . . .
 C17B C 0.6181(16) 0.5155(7) 0.1363(11) 0.039(3) Uiso 1 1 d G . . . .
 H17B H 0.620768 0.507249 0.178646 0.047 Uiso 1 1 calc R U . . .
 C18B C 0.6712(12) 0.4917(4) 0.0948(14) 0.039(3) Uiso 1 1 d G . . . .
 H18B H 0.714194 0.466077 0.107346 0.047 Uiso 1 1 calc R U . . .
 C19B C 0.6637(13) 0.5040(6) 0.0352(13) 0.039(3) Uiso 1 1 d G . . . .
 H19B H 0.700761 0.487094 0.005083 0.047 Uiso 1 1 calc R U . . .
 C20B C 0.6038(16) 0.5400(6) 0.0190(11) 0.039(3) Uiso 1 1 d DG . . . .
 N3B N 0.4182(11) 0.6873(4) 0.0645(14) 0.036(4) Uiso 1 1 d G . . . .
 C30B C 0.4238(12) 0.6991(5) 0.1225(12) 0.036(4) Uiso 1 1 d DG . . . .
 C31B C 0.4120(14) 0.7397(7) 0.1419(11) 0.036(4) Uiso 1 1 d G . . . .
 H31B H 0.417850 0.746691 0.184751 0.043 Uiso 1 1 calc R U . . .
 C32B C 0.3916(12) 0.7702(4) 0.0991(14) 0.036(4) Uiso 1 1 d G . . . .
 H32B H 0.380998 0.799787 0.110906 0.043 Uiso 1 1 calc R U . . .
 C33B C 0.3861(14) 0.7592(5) 0.0390(13) 0.036(4) Uiso 1 1 d G . . . .
 H33B H 0.372190 0.780822 0.007900 0.043 Uiso 1 1 calc R U . . .
 C34B C 0.4002(14) 0.7177(7) 0.0235(11) 0.036(4) Uiso 1 1 d DG . . . .
 H34D H 0.396868 0.710087 -0.019076 0.043 Uiso 0.42(3) 1 calc R U P B 1
 N2B N 0.6374(12) 0.6528(5) 0.0377(16) 0.050(4) Uiso 1 1 d G . . . .
 C23B C 0.6947(18) 0.6613(6) 0.0906(15) 0.050(4) Uiso 1 1 d DG . . . .
 C24B C 0.7946(18) 0.6847(6) 0.0972(15) 0.050(4) Uiso 1 1 d G . . . .
 H24B H 0.833871 0.689573 0.136854 0.060 Uiso 1 1 calc R U . . .
 C25B C 0.8381(12) 0.7010(5) 0.0461(17) 0.050(4) Uiso 1 1 d G . . . .
 H25B H 0.908447 0.718344 0.048957 0.060 Uiso 1 1 calc R U . . .
 C26B C 0.7818(18) 0.6927(6) -0.0092(15) 0.050(4) Uiso 1 1 d G . . . .
 H26B H 0.811898 0.703742 -0.046065 0.060 Uiso 1 1 calc R U . . .
 C27B C 0.6827(17) 0.6686(6) -0.0115(14) 0.050(4) Uiso 1 1 d DG . . . .
 H27B H 0.643114 0.662600 -0.050812 0.060 Uiso 0.58(3) 1 calc R U P B 2
 N2A N -0.1203(13) 0.6647(4) 0.5473(18) 0.028(7) Uiso 1 1 d DG U . . .
 C23A C -0.178(2) 0.6769(6) 0.4960(16) 0.039(9) Uiso 1 1 d DG U . . .
 C24A C -0.279(2) 0.6997(6) 0.4933(17) 0.051(10) Uiso 1 1 d DG U . . .
 H24A H -0.318473 0.707555 0.454658 0.061 Uiso 1 1 calc R U . . .
 C25A C -0.3236(14) 0.7110(5) 0.547(2) 0.062(11) Uiso 1 1 d DG U . . .
 H25A H -0.394952 0.727770 0.546659 0.074 Uiso 1 1 calc R U . . .
 C26A C -0.267(2) 0.6987(7) 0.6002(17) 0.072(11) Uiso 1 1 d DG U . . .
 H26A H -0.297911 0.706296 0.638592 0.087 Uiso 1 1 calc R U . . .
 C27A C -0.167(2) 0.6756(7) 0.5987(16) 0.092(14) Uiso 1 1 d DG U . . .
 H27A H -0.126871 0.666617 0.636768 0.111 Uiso 0.55(4) 1 calc R U P A 2
 N1A N -0.0236(12) 0.5790(4) 0.5146(13) 0.039(4) Uiso 1 1 d DG U . . .
 C20A C -0.0791(16) 0.5521(7) 0.5483(11) 0.039(4) Uiso 1 1 d DG U . . .
 C19A C -0.1387(13) 0.5177(6) 0.5255(13) 0.039(4) Uiso 1 1 d DG U . . .
 H19A H -0.179454 0.498834 0.551816 0.047 Uiso 1 1 calc R U . . .
 C18A C -0.1404(12) 0.5099(4) 0.4642(14) 0.039(4) Uiso 1 1 d DG U . . .
 H18A H -0.181129 0.485081 0.446906 0.047 Uiso 1 1 calc R U . . .
 C17A C -0.0848(16) 0.5370(7) 0.4283(11) 0.039(4) Uiso 1 1 d DG U . . .
 H17A H -0.085237 0.532356 0.384922 0.047 Uiso 1 1 calc R U . . .
 C16A C -0.0281(12) 0.5711(5) 0.4550(12) 0.039(4) Uiso 1 1 d DG U . . .
 N3A N 0.0997(11) 0.7054(4) 0.5319(14) 0.034(4) Uiso 1 1 d DG U . . .
 C30A C 0.0947(13) 0.7209(6) 0.4756(13) 0.034(4) Uiso 1 1 d DG U . . .
 C31A C 0.1059(14) 0.7626(7) 0.4615(12) 0.034(4) Uiso 1 1 d DG U . . .
 H31A H 0.100505 0.772335 0.419702 0.040 Uiso 1 1 calc R U . . .
 C32A C 0.1251(12) 0.7904(4) 0.5080(15) 0.034(4) Uiso 1 1 d DG U . . .
 H32A H 0.135367 0.820628 0.500036 0.040 Uiso 1 1 calc R U . . .
 C1I C 0.1301(13) 0.7756(6) 0.5665(13) 0.034(4) Uiso 1 1 d DG U . . .
 H1I H 0.142973 0.795271 0.600252 0.040 Uiso 1 1 calc R U . . .
 C33A C 0.1167(13) 0.7332(7) 0.5765(12) 0.034(4) Uiso 1 1 d DG U . . .
 H33A H 0.119756 0.722883 0.617973 0.040 Uiso 0.45(4) 1 calc R U P A 1
 C3B C 0.1179(17) 0.5882(6) 0.0157(11) 0.033(4) Uiso 1 1 d DG U . . .
 C7B C 0.0681(10) 0.5730(4) 0.0749(10) 0.027(8) Uiso 1 1 d DG U . . .
 C8B C 0.0757(18) 0.6066(7) 0.1251(11) 0.038(8) Uiso 1 1 d DG U . . .
 H8BA H 0.159835 0.613170 0.136709 0.057 Uiso 1 1 calc R U . . .
 H8BB H 0.037474 0.595351 0.161301 0.057 Uiso 1 1 calc R U . . .
 H8BC H 0.034709 0.633271 0.110312 0.057 Uiso 1 1 calc R U . . .
 C9B C 0.136(2) 0.5342(6) 0.0993(14) 0.101(14) Uiso 1 1 d DG U . . .
 H9BA H 0.138610 0.512047 0.066705 0.152 Uiso 1 1 calc R U . . .
 H9BB H 0.096835 0.521944 0.134540 0.152 Uiso 1 1 calc R U . . .
 H9BC H 0.217928 0.542937 0.112890 0.152 Uiso 1 1 calc R U . . .
 C10B C -0.0605(12) 0.5612(8) 0.0617(14) 0.069(11) Uiso 1 1 d DG U . . .
 H10D H -0.101128 0.561388 0.100391 0.103 Uiso 1 1 calc R U . . .
 H10E H -0.066215 0.531941 0.043255 0.103 Uiso 1 1 calc R U . . .
 H10F H -0.098604 0.582452 0.032821 0.103 Uiso 1 1 calc R U . . .
 C5B C 0.1009(16) 0.6077(7) -0.0943(11) 0.033(4) Uiso 1 1 d DG U . . .
 C11B C 0.0212(13) 0.6088(5) -0.1533(11) 0.023(7) Uiso 1 1 d DG U . . .
 C13B C -0.1068(12) 0.6060(9) -0.1414(15) 0.098(13) Uiso 1 1 d DG U . . .
 H13D H -0.128150 0.630579 -0.115388 0.147 Uiso 1 1 calc R U . . .
 H13E H -0.155315 0.606989 -0.180829 0.147 Uiso 1 1 calc R U . . .
 H13F H -0.121969 0.578453 -0.120130 0.147 Uiso 1 1 calc R U . . .
 C14B C 0.049(2) 0.5710(9) -0.1927(14) 0.143(19) Uiso 1 1 d DG U . . .
 H14G H 0.133452 0.571847 -0.201489 0.214 Uiso 1 1 calc R U . . .
 H14H H 0.032364 0.543769 -0.170959 0.214 Uiso 1 1 calc R U . . .
 H14I H -0.000981 0.572305 -0.231659 0.214 Uiso 1 1 calc R U . . .
 C12B C 0.041(2) 0.6506(8) -0.1885(14) 0.121(16) Uiso 1 1 d DG U . . .
 H12A H 0.125333 0.653022 -0.196886 0.182 Uiso 1 1 calc R U . . .
 H12B H -0.008321 0.650103 -0.227787 0.182 Uiso 1 1 calc R U . . .
 H12C H 0.017872 0.675607 -0.163744 0.182 Uiso 1 1 calc R U . . .
 C10A C 0.5929(12) 0.5820(8) 0.5210(14) 0.074(12) Uiso 1 1 d DG U . . .
 H10A H 0.634192 0.578836 0.482755 0.111 Uiso 1 1 calc R U . . .
 H10B H 0.598182 0.554590 0.544288 0.111 Uiso 1 1 calc R U . . .
 H10C H 0.630485 0.605531 0.546170 0.111 Uiso 1 1 calc R U . . .
 C7A C 0.4650(10) 0.5930(4) 0.5053(11) 0.032(8) Uiso 1 1 d DG U . . .
 C8A C 0.4499(19) 0.6292(6) 0.4593(12) 0.043(9) Uiso 1 1 d DG U . . .
 H8AA H 0.495950 0.654667 0.474587 0.064 Uiso 1 1 calc R U . . .
 H8AB H 0.365106 0.637004 0.453340 0.064 Uiso 1 1 calc R U . . .
 H8AC H 0.478823 0.619689 0.419735 0.064 Uiso 1 1 calc R U . . .
 C3A C 0.4081(17) 0.6059(7) 0.5639(11) 0.032(4) Uiso 1 1 d DG U . . .
 C9A C 0.402(2) 0.5543(6) 0.4771(14) 0.053(10) Uiso 1 1 d DG U . . .
 H9AA H 0.459307 0.535258 0.458206 0.080 Uiso 1 1 calc R U . . .
 H9AB H 0.341044 0.564063 0.445249 0.080 Uiso 1 1 calc R U . . .
 H9AC H 0.362761 0.538103 0.509214 0.080 Uiso 1 1 calc R U . . .
 C14A C 0.6218(18) 0.6132(9) 0.735(2) 0.071(7) Uiso 1 1 d DG U . . .
 H14A H 0.654333 0.636956 0.710576 0.106 Uiso 1 1 calc R U . . .
 H14B H 0.661905 0.612956 0.776416 0.106 Uiso 1 1 calc R U . . .
 H14C H 0.635149 0.585230 0.714321 0.106 Uiso 1 1 calc R U . . .
 C11A C 0.4923(17) 0.6200(7) 0.7391(13) 0.037(8) Uiso 1 1 d DG U . . .
 C13A C 0.474(2) 0.6642(9) 0.768(3) 0.071(7) Uiso 1 1 d D U . . .
 H13A H 0.551302 0.677255 0.780183 0.106 Uiso 1 1 calc R U . . .
 H13B H 0.426940 0.660838 0.804078 0.106 Uiso 1 1 calc R U . . .
 H13C H 0.430198 0.683163 0.737357 0.106 Uiso 1 1 calc R U . . .
 C5A C 0.4203(16) 0.6183(7) 0.6780(12) 0.032(4) Uiso 1 1 d D U . . .
 C14C C 0.458(3) 0.5814(9) 0.777(2) 0.071(7) Uiso 1 1 d D . . . .
 H14D H 0.518807 0.558557 0.774943 0.106 Uiso 1 1 calc R U . . .
 H14E H 0.380448 0.570070 0.760306 0.106 Uiso 1 1 calc R U . . .
 H14F H 0.452149 0.590439 0.819999 0.106 Uiso 1 1 calc R U . . .
 P2 P -0.267(2) 0.7412(7) 0.294(2) 0.064(5) Uiso 0.343(17) 1 d DG U P C 2
 F3 F -0.247(4) 0.7904(8) 0.275(3) 0.105(5) Uiso 0.343(17) 1 d DG U P C 2
 F4 F -0.193(4) 0.7262(15) 0.237(3) 0.105(5) Uiso 0.343(17) 1 d DG U P C 2
 F5 F -0.286(4) 0.6922(8) 0.313(3) 0.105(5) Uiso 0.343(17) 1 d DG U P C 2
 F6 F -0.340(4) 0.7565(14) 0.351(3) 0.105(5) Uiso 0.343(17) 1 d DG U P C 2
 F7 F -0.146(3) 0.7428(15) 0.339(3) 0.105(5) Uiso 0.343(17) 1 d DG U P C 2
 F8 F -0.387(3) 0.7399(14) 0.249(3) 0.105(5) Uiso 0.343(17) 1 d DG U P C 2

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Co1A O2A 1.87(2) . ?
 Co1A O1A 2.05(4) . ?
 Co1A N4A 2.01(4) . ?
 Co1A N2A 2.042(18) . ?
 Co1A N1A 2.014(13) . ?
 Co1A N3A 2.048(12) . ?
 Co1B O2B 1.975(19) . ?
 Co1B O1B 2.03(4) . ?
 Co1B N4B 2.05(4) . ?
 Co1B N1B 2.020(12) . ?
 Co1B N3B 1.994(13) . ?
 Co1B N2B 2.006(15) . ?
 O2B C2B 1.38(4) . ?
 O2A C2A 1.35(3) . ?
 O1B C1B 1.44(3) . ?
 O1A C1A 1.51(3) . ?
 N4A C15A 1.432(18) . ?
 N4A C22A 1.485(16) . ?
 N4A C29A 1.443(17) . ?
 C1A C6A 1.379(16) . ?
 C1A C2A 1.381(14) . ?
 N4B C15B 1.466(17) . ?
 N4B C29B 1.446(18) . ?
 N4B C22B 1.504(17) . ?
 C6B H6B 0.9300 . ?
 C6B C1B 1.405(19) . ?
 C6B C5B 1.399(12) . ?
 C6A H6A 0.9300 . ?
 C6A C5A 1.403(12) . ?
 C1B C2B 1.388(15) . ?
 C2B C3B 1.396(12) . ?
 C2A C3A 1.401(12) . ?
 C4B H4B 0.9300 . ?
 C4B C3B 1.388(12) . ?
 C4B C5B 1.381(12) . ?
 C4A H4A 0.9300 . ?
 C4A C3A 1.383(11) . ?
 C4A C5A 1.382(12) . ?
 C15A H15A 0.9700 . ?
 C15A H15B 0.9700 . ?
 C15A C16A 1.517(18) . ?
 C22A H22A 0.9700 . ?
 C22A H22B 0.9700 . ?
 C22A C23A 1.472(19) . ?
 C15B H15C 0.9700 . ?
 C15B H15D 0.9700 . ?
 C15B C16B 1.490(19) . ?
 C29B H29C 0.9700 . ?
 C29B H29D 0.9700 . ?
 C29B C30B 1.509(19) . ?
 C28A H28A 0.9600 . ?
 C28A H28B 0.9600 . ?
 C28A H28C 0.9600 . ?
 C28A C27A 1.43(2) . ?
 C22B H22C 0.9700 . ?
 C22B H22D 0.9700 . ?
 C22B C23B 1.483(19) . ?
 C29A H29A 0.9700 . ?
 C29A H29B 0.9700 . ?
 C29A C30A 1.510(19) . ?
 C28B H28D 0.9600 . ?
 C28B H28E 0.9600 . ?
 C28B H28F 0.9600 . ?
 C28B C27B 1.42(2) . ?
 C21A H21A 0.9600 . ?
 C21A H21B 0.9600 . ?
 C21A H21C 0.9600 . ?
 C21A C20A 1.44(2) . ?
 C21B H21D 0.9600 . ?
 C21B H21E 0.9600 . ?
 C21B H21F 0.9600 . ?
 C21B C20B 1.41(2) . ?
 P1B F4B 1.5488 . ?
 P1B F1B 1.5213 . ?
 P1B F2B 1.5456 . ?
 P1B F3B 1.5234 . ?
 P1B F5B 1.5646 . ?
 P1B F6B 1.5651 . ?
 P1C F5C 1.4708 . ?
 P1C F1C 1.4633 . ?
 P1C F4C 1.5059 . ?
 P1C F6C 1.4840 . ?
 P1C F3C 1.4871 . ?
 P1C F2C 1.4957 . ?
 C34A H34A 0.9600 . ?
 C34A H34B 0.9600 . ?
 C34A H34C 0.9600 . ?
 C34A C33A 1.42(2) . ?
 C35B H35A 0.9600 . ?
 C35B H35B 0.9600 . ?
 C35B H35C 0.9600 . ?
 C35B C34B 1.43(2) . ?
 N1B C16B 1.2757 . ?
 N1B C20B 1.2675 . ?
 C16B C17B 1.2989 . ?
 C17B H17B 0.9300 . ?
 C17B C18B 1.3007 . ?
 C18B H18B 0.9300 . ?
 C18B C19B 1.3139 . ?
 C19B H19B 0.9300 . ?
 C19B C20B 1.3001 . ?
 N3B C30B 1.2778 . ?
 N3B C34B 1.2655 . ?
 C30B C31B 1.2948 . ?
 C31B H31B 0.9300 . ?
 C31B C32B 1.2978 . ?
 C32B H32B 0.9300 . ?
 C32B C33B 1.3145 . ?
 C33B H33B 0.9300 . ?
 C33B C34B 1.2980 . ?
 C34B H34D 0.9300 . ?
 N2B C23B 1.2739 . ?
 N2B C27B 1.2762 . ?
 C23B C24B 1.3001 . ?
 C24B H24B 0.9300 . ?
 C24B C25B 1.3085 . ?
 C25B H25B 0.9300 . ?
 C25B C26B 1.3115 . ?
 C26B H26B 0.9300 . ?
 C26B C27B 1.3040 . ?
 C27B H27B 0.9300 . ?
 N2A C23A 1.2727 . ?
 N2A C27A 1.2760 . ?
 C23A C24A 1.3011 . ?
 C24A H24A 0.9300 . ?
 C24A C25A 1.3104 . ?
 C25A H25A 0.9300 . ?
 C25A C26A 1.3081 . ?
 C26A H26A 0.9300 . ?
 C26A C27A 1.3061 . ?
 C27A H27A 0.9300 . ?
 N1A C20A 1.2598 . ?
 N1A C16A 1.2852 . ?
 C20A C19A 1.2992 . ?
 C19A H19A 0.9300 . ?
 C19A C18A 1.3184 . ?
 C18A H18A 0.9300 . ?
 C18A C17A 1.2953 . ?
 C17A H17A 0.9300 . ?
 C17A C16A 1.3052 . ?
 N3A C30A 1.2782 . ?
 N3A C33A 1.2648 . ?
 C30A C31A 1.2958 . ?
 C31A H31A 0.9300 . ?
 C31A C32A 1.2970 . ?
 C32A H32A 0.9300 . ?
 C32A C1I 1.3146 . ?
 C1I H1I 0.9300 . ?
 C1I C33A 1.2998 . ?
 C33A H33A 0.9300 . ?
 C3B C7B 1.4746 . ?
 C7B C8B 1.4645 . ?
 C7B C9B 1.4590 . ?
 C7B C10B 1.4635 . ?
 C8B H8BA 0.9600 . ?
 C8B H8BB 0.9600 . ?
 C8B H8BC 0.9600 . ?
 C9B H9BA 0.9600 . ?
 C9B H9BB 0.9600 . ?
 C9B H9BC 0.9600 . ?
 C10B H10D 0.9600 . ?
 C10B H10E 0.9600 . ?
 C10B H10F 0.9600 . ?
 C5B C11B 1.4768 . ?
 C11B C13B 1.4479 . ?
 C11B C14B 1.4519 . ?
 C11B C12B 1.4813 . ?
 C13B H13D 0.9600 . ?
 C13B H13E 0.9600 . ?
 C13B H13F 0.9600 . ?
 C14B H14G 0.9600 . ?
 C14B H14H 0.9600 . ?
 C14B H14I 0.9600 . ?
 C12B H12A 0.9600 . ?
 C12B H12B 0.9600 . ?
 C12B H12C 0.9600 . ?
 C10A H10A 0.9600 . ?
 C10A H10B 0.9600 . ?
 C10A H10C 0.9600 . ?
 C10A C7A 1.4577 . ?
 C7A C8A 1.4614 . ?
 C7A C3A 1.4806 . ?
 C7A C9A 1.4585 . ?
 C8A H8AA 0.9600 . ?
 C8A H8AB 0.9600 . ?
 C8A H8AC 0.9600 . ?
 C9A H9AA 0.9600 . ?
 C9A H9AB 0.9600 . ?
 C9A H9AC 0.9600 . ?
 C14A H14A 0.9600 . ?
 C14A H14B 0.9600 . ?
 C14A H14C 0.9600 . ?
 C14A C11A 1.4456 . ?
 C11A C13A 1.476(18) . ?
 C11A C5A 1.472(17) . ?
 C11A C14C 1.471(18) . ?
 C13A H13A 0.9600 . ?
 C13A H13B 0.9600 . ?
 C13A H13C 0.9600 . ?
 C14C H14D 0.9600 . ?
 C14C H14E 0.9600 . ?
 C14C H14F 0.9600 . ?
 P2 F3 1.5472 . ?
 P2 F4 1.5652 . ?
 P2 F5 1.5447 . ?
 P2 F6 1.5658 . ?
 P2 F7 1.5740 . ?
 P2 F8 1.5721 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O2A Co1A O1A 91.9(13) . . ?
 O2A Co1A N4A 87.2(13) . . ?
 O2A Co1A N2A 173.5(16) . . ?
 O2A Co1A N1A 91.1(7) . . ?
 O2A Co1A N3A 92.6(7) . . ?
 N4A Co1A O1A 178.1(7) . . ?
 N4A Co1A N2A 86.8(12) . . ?
 N4A Co1A N1A 82.3(9) . . ?
 N4A Co1A N3A 84.5(10) . . ?
 N2A Co1A O1A 94.0(13) . . ?
 N2A Co1A N3A 84.3(5) . . ?
 N1A Co1A O1A 99.4(9) . . ?
 N1A Co1A N2A 90.6(6) . . ?
 N1A Co1A N3A 166.1(11) . . ?
 N3A Co1A O1A 93.9(10) . . ?
 O2B Co1B O1B 91.7(12) . . ?
 O2B Co1B N4B 85.6(12) . . ?
 O2B Co1B N1B 90.9(7) . . ?
 O2B Co1B N3B 91.6(7) . . ?
 O2B Co1B N2B 173.3(14) . . ?
 O1B Co1B N4B 176.1(8) . . ?
 N1B Co1B O1B 100.3(9) . . ?
 N1B Co1B N4B 82.6(9) . . ?
 N3B Co1B O1B 94.1(10) . . ?
 N3B Co1B N4B 83.0(10) . . ?
 N3B Co1B N1B 165.2(11) . . ?
 N3B Co1B N2B 85.4(6) . . ?
 N2B Co1B O1B 94.4(12) . . ?
 N2B Co1B N4B 88.1(11) . . ?
 N2B Co1B N1B 90.5(6) . . ?
 C2B O2B Co1B 106(2) . . ?
 C2A O2A Co1A 113(2) . . ?
 C1B O1B Co1B 97(2) . . ?
 C1A O1A Co1A 94(2) . . ?
 C15A N4A Co1A 102.9(18) . . ?
 C15A N4A C22A 114.8(15) . . ?
 C15A N4A C29A 117.7(17) . . ?
 C22A N4A Co1A 103(2) . . ?
 C29A N4A Co1A 101.9(19) . . ?
 C29A N4A C22A 113.8(14) . . ?
 C6A C1A O1A 108(2) . . ?
 C6A C1A C2A 122.8(13) . . ?
 C2A C1A O1A 129(2) . . ?
 C15B N4B Co1B 100(2) . . ?
 C15B N4B C22B 113.8(14) . . ?
 C29B N4B Co1B 102.9(19) . . ?
 C29B N4B C15B 118.9(18) . . ?
 C29B N4B C22B 115.0(15) . . ?
 C22B N4B Co1B 102(2) . . ?
 C1B C6B H6B 121.5 . . ?
 C5B C6B H6B 121.5 . . ?
 C5B C6B C1B 117.1(16) . . ?
 C1A C6A H6A 120.9 . . ?
 C1A C6A C5A 118.2(13) . . ?
 C5A C6A H6A 120.9 . . ?
 C6B C1B O1B 111(2) . . ?
 C2B C1B O1B 128(2) . . ?
 C2B C1B C6B 121.0(16) . . ?
 O2B C2B C1B 115(2) . . ?
 O2B C2B C3B 124(2) . . ?
 C1B C2B C3B 120.6(16) . . ?
 O2A C2A C1A 111(2) . . ?
 O2A C2A C3A 129(2) . . ?
 C1A C2A C3A 119.7(13) . . ?
 C3B C4B H4B 119.9 . . ?
 C5B C4B H4B 119.9 . . ?
 C5B C4B C3B 120.2(13) . . ?
 C3A C4A H4A 118.0 . . ?
 C5A C4A H4A 118.0 . . ?
 C5A C4A C3A 123.9(13) . . ?
 N4A C15A H15A 110.2 . . ?
 N4A C15A H15B 110.2 . . ?
 N4A C15A C16A 107.4(18) . . ?
 H15A C15A H15B 108.5 . . ?
 C16A C15A H15A 110.2 . . ?
 C16A C15A H15B 110.2 . . ?
 N4A C22A H22A 107.4 . . ?
 N4A C22A H22B 107.4 . . ?
 H22A C22A H22B 106.9 . . ?
 C23A C22A N4A 120(3) . . ?
 C23A C22A H22A 107.4 . . ?
 C23A C22A H22B 107.4 . . ?
 N4B C15B H15C 109.8 . . ?
 N4B C15B H15D 109.8 . . ?
 N4B C15B C16B 110(2) . . ?
 H15C C15B H15D 108.2 . . ?
 C16B C15B H15C 109.8 . . ?
 C16B C15B H15D 109.8 . . ?
 N4B C29B H29C 109.5 . . ?
 N4B C29B H29D 109.5 . . ?
 N4B C29B C30B 111(2) . . ?
 H29C C29B H29D 108.1 . . ?
 C30B C29B H29C 109.5 . . ?
 C30B C29B H29D 109.5 . . ?
 H28A C28A H28B 109.5 . . ?
 H28A C28A H28C 109.5 . . ?
 H28B C28A H28C 109.5 . . ?
 C27A C28A H28A 109.5 . . ?
 C27A C28A H28B 109.5 . . ?
 C27A C28A H28C 109.5 . . ?
 N4B C22B H22C 108.2 . . ?
 N4B C22B H22D 108.2 . . ?
 H22C C22B H22D 107.3 . . ?
 C23B C22B N4B 116(3) . . ?
 C23B C22B H22C 108.2 . . ?
 C23B C22B H22D 108.2 . . ?
 N4A C29A H29A 108.9 . . ?
 N4A C29A H29B 108.9 . . ?
 N4A C29A C30A 113(2) . . ?
 H29A C29A H29B 107.7 . . ?
 C30A C29A H29A 108.9 . . ?
 C30A C29A H29B 108.9 . . ?
 H28D C28B H28E 109.5 . . ?
 H28D C28B H28F 109.5 . . ?
 H28E C28B H28F 109.5 . . ?
 C27B C28B H28D 109.5 . . ?
 C27B C28B H28E 109.5 . . ?
 C27B C28B H28F 109.5 . . ?
 H21A C21A H21B 109.5 . . ?
 H21A C21A H21C 109.5 . . ?
 H21B C21A H21C 109.5 . . ?
 C20A C21A H21A 109.5 . . ?
 C20A C21A H21B 109.5 . . ?
 C20A C21A H21C 109.5 . . ?
 H21D C21B H21E 109.5 . . ?
 H21D C21B H21F 109.5 . . ?
 H21E C21B H21F 109.5 . . ?
 C20B C21B H21D 109.5 . . ?
 C20B C21B H21E 109.5 . . ?
 C20B C21B H21F 109.5 . . ?
 F4B P1B F5B 91.3 . . ?
 F4B P1B F6B 88.8 . . ?
 F1B P1B F4B 90.6 . . ?
 F1B P1B F2B 89.6 . . ?
 F1B P1B F3B 179.95(17) . . ?
 F1B P1B F5B 90.7 . . ?
 F1B P1B F6B 89.3 . . ?
 F2B P1B F4B 179.75(8) . . ?
 F2B P1B F5B 88.8 . . ?
 F2B P1B F6B 91.0 . . ?
 F3B P1B F4B 89.5 . . ?
 F3B P1B F2B 90.3 . . ?
 F3B P1B F5B 89.4 . . ?
 F3B P1B F6B 90.6 . . ?
 F5B P1B F6B 179.89(7) . . ?
 F5C P1C F4C 89.6 . . ?
 F5C P1C F6C 176.3 . . ?
 F5C P1C F3C 89.4 . . ?
 F5C P1C F2C 90.6 . . ?
 F1C P1C F5C 89.8 . . ?
 F1C P1C F4C 95.7 . . ?
 F1C P1C F6C 93.2 . . ?
 F1C P1C F3C 179.23(6) . . ?
 F1C P1C F2C 87.9 . . ?
 F6C P1C F4C 92.3 . . ?
 F6C P1C F3C 87.6 . . ?
 F6C P1C F2C 87.3 . . ?
 F3C P1C F4C 84.5 . . ?
 F3C P1C F2C 92.0 . . ?
 F2C P1C F4C 176.4 . . ?
 H34A C34A H34B 109.5 . . ?
 H34A C34A H34C 109.5 . . ?
 H34B C34A H34C 109.5 . . ?
 C33A C34A H34A 109.5 . . ?
 C33A C34A H34B 109.5 . . ?
 C33A C34A H34C 109.5 . . ?
 H35A C35B H35B 109.5 . . ?
 H35A C35B H35C 109.5 . . ?
 H35B C35B H35C 109.5 . . ?
 C34B C35B H35A 109.5 . . ?
 C34B C35B H35B 109.5 . . ?
 C34B C35B H35C 109.5 . . ?
 C16B N1B Co1B 111.0(15) . . ?
 C20B N1B Co1B 131.5(15) . . ?
 C20B N1B C16B 117.0 . . ?
 N1B C16B C15B 116.3(19) . . ?
 N1B C16B C17B 124.6 . . ?
 C17B C16B C15B 119.2(19) . . ?
 C16B C17B H17B 121.4 . . ?
 C16B C17B C18B 117.2 . . ?
 C18B C17B H17B 121.4 . . ?
 C17B C18B H18B 120.2 . . ?
 C17B C18B C19B 119.7 . . ?
 C19B C18B H18B 120.2 . . ?
 C18B C19B H19B 120.5 . . ?
 C20B C19B C18B 119.0 . . ?
 C20B C19B H19B 120.5 . . ?
 N1B C20B C21B 122(2) . . ?
 N1B C20B C19B 122.5 . . ?
 C19B C20B C21B 115(2) . . ?
 C30B N3B Co1B 114.1(14) . . ?
 C34B N3B Co1B 127.4(14) . . ?
 C34B N3B C30B 117.1 . . ?
 N3B C30B C29B 113.0(19) . . ?
 N3B C30B C31B 124.6 . . ?
 C31B C30B C29B 122.2(19) . . ?
 C30B C31B H31B 121.4 . . ?
 C30B C31B C32B 117.2 . . ?
 C32B C31B H31B 121.4 . . ?
 C31B C32B H32B 120.2 . . ?
 C31B C32B C33B 119.6 . . ?
 C33B C32B H32B 120.2 . . ?
 C32B C33B H33B 120.4 . . ?
 C34B C33B C32B 119.2 . . ?
 C34B C33B H33B 120.4 . . ?
 N3B C34B C35B 129(3) . . ?
 N3B C34B C33B 122.2 . . ?
 N3B C34B H34D 118.9 . . ?
 C33B C34B C35B 108(2) . . ?
 C33B C34B H34D 118.9 . . ?
 C23B N2B Co1B 110.8(16) . . ?
 C23B N2B C27B 116.8 . . ?
 C27B N2B Co1B 131.6(16) . . ?
 N2B C23B C22B 119.0(19) . . ?
 N2B C23B C24B 124.3 . . ?
 C24B C23B C22B 116.6(19) . . ?
 C23B C24B H24B 121.1 . . ?
 C23B C24B C25B 117.7 . . ?
 C25B C24B H24B 121.1 . . ?
 C24B C25B H25B 120.2 . . ?
 C24B C25B C26B 119.6 . . ?
 C26B C25B H25B 120.2 . . ?
 C25B C26B H26B 120.7 . . ?
 C27B C26B C25B 118.6 . . ?
 C27B C26B H26B 120.7 . . ?
 N2B C27B C28B 127(3) . . ?
 N2B C27B C26B 123.0 . . ?
 N2B C27B H27B 118.5 . . ?
 C26B C27B C28B 108(3) . . ?
 C26B C27B H27B 118.5 . . ?
 C23A N2A Co1A 112.5(19) . . ?
 C23A N2A C27A 117.0 . . ?
 C27A N2A Co1A 129.5(19) . . ?
 N2A C23A C22A 115(2) . . ?
 N2A C23A C24A 124.1 . . ?
 C24A C23A C22A 121(2) . . ?
 C23A C24A H24A 121.1 . . ?
 C23A C24A C25A 117.8 . . ?
 C25A C24A H24A 121.1 . . ?
 C24A C25A H25A 120.2 . . ?
 C26A C25A C24A 119.6 . . ?
 C26A C25A H25A 120.2 . . ?
 C25A C26A H26A 120.7 . . ?
 C27A C26A C25A 118.7 . . ?
 C27A C26A H26A 120.7 . . ?
 N2A C27A C28A 126(3) . . ?
 N2A C27A C26A 122.9 . . ?
 N2A C27A H27A 118.6 . . ?
 C26A C27A C28A 111(3) . . ?
 C26A C27A H27A 118.6 . . ?
 C20A N1A Co1A 131.8(15) . . ?
 C20A N1A C16A 116.9 . . ?
 C16A N1A Co1A 110.3(15) . . ?
 N1A C20A C21A 117(2) . . ?
 N1A C20A C19A 123.3 . . ?
 C19A C20A C21A 120(2) . . ?
 C20A C19A H19A 120.7 . . ?
 C20A C19A C18A 118.7 . . ?
 C18A C19A H19A 120.7 . . ?
 C19A C18A H18A 120.2 . . ?
 C17A C18A C19A 119.5 . . ?
 C17A C18A H18A 120.2 . . ?
 C18A C17A H17A 121.1 . . ?
 C18A C17A C16A 117.9 . . ?
 C16A C17A H17A 121.1 . . ?
 N1A C16A C15A 116.4(19) . . ?
 N1A C16A C17A 123.7 . . ?
 C17A C16A C15A 119.7(19) . . ?
 C30A N3A Co1A 111.5(15) . . ?
 C33A N3A Co1A 130.4(15) . . ?
 C33A N3A C30A 117.1 . . ?
 N3A C30A C29A 113.0(18) . . ?
 N3A C30A C31A 124.5 . . ?
 C31A C30A C29A 122.2(18) . . ?
 C30A C31A H31A 121.4 . . ?
 C30A C31A C32A 117.3 . . ?
 C32A C31A H31A 121.4 . . ?
 C31A C32A H32A 120.1 . . ?
 C31A C32A C1I 119.7 . . ?
 C1I C32A H32A 120.1 . . ?
 C32A C1I H1I 120.5 . . ?
 C33A C1I C32A 119.1 . . ?
 C33A C1I H1I 120.5 . . ?
 N3A C33A C34A 120(3) . . ?
 N3A C33A C1I 122.3 . . ?
 N3A C33A H33A 118.9 . . ?
 C1I C33A C34A 118(3) . . ?
 C1I C33A H33A 118.9 . . ?
 C2B C3B C7B 117.5(15) . . ?
 C4B C3B C2B 118.8(12) . . ?
 C4B C3B C7B 123.5(14) . . ?
 C8B C7B C3B 113.6 . . ?
 C9B C7B C3B 109.7 . . ?
 C9B C7B C8B 106.7 . . ?
 C9B C7B C10B 109.8 . . ?
 C10B C7B C3B 108.7 . . ?
 C10B C7B C8B 108.1 . . ?
 C7B C8B H8BA 109.5 . . ?
 C7B C8B H8BB 109.5 . . ?
 C7B C8B H8BC 109.5 . . ?
 H8BA C8B H8BB 109.5 . . ?
 H8BA C8B H8BC 109.5 . . ?
 H8BB C8B H8BC 109.5 . . ?
 C7B C9B H9BA 109.5 . . ?
 C7B C9B H9BB 109.5 . . ?
 C7B C9B H9BC 109.5 . . ?
 H9BA C9B H9BB 109.5 . . ?
 H9BA C9B H9BC 109.5 . . ?
 H9BB C9B H9BC 109.5 . . ?
 C7B C10B H10D 109.5 . . ?
 C7B C10B H10E 109.5 . . ?
 C7B C10B H10F 109.5 . . ?
 H10D C10B H10E 109.5 . . ?
 H10D C10B H10F 109.5 . . ?
 H10E C10B H10F 109.5 . . ?
 C6B C5B C11B 121.5(15) . . ?
 C4B C5B C6B 122.1(13) . . ?
 C4B C5B C11B 116.3(14) . . ?
 C5B C11B C12B 110.3 . . ?
 C13B C11B C5B 112.1 . . ?
 C13B C11B C14B 107.4 . . ?
 C13B C11B C12B 108.2 . . ?
 C14B C11B C5B 109.6 . . ?
 C14B C11B C12B 109.1 . . ?
 C11B C13B H13D 109.5 . . ?
 C11B C13B H13E 109.5 . . ?
 C11B C13B H13F 109.5 . . ?
 H13D C13B H13E 109.5 . . ?
 H13D C13B H13F 109.5 . . ?
 H13E C13B H13F 109.5 . . ?
 C11B C14B H14G 109.5 . . ?
 C11B C14B H14H 109.5 . . ?
 C11B C14B H14I 109.5 . . ?
 H14G C14B H14H 109.5 . . ?
 H14G C14B H14I 109.5 . . ?
 H14H C14B H14I 109.5 . . ?
 C11B C12B H12A 109.5 . . ?
 C11B C12B H12B 109.5 . . ?
 C11B C12B H12C 109.5 . . ?
 H12A C12B H12B 109.5 . . ?
 H12A C12B H12C 109.5 . . ?
 H12B C12B H12C 109.5 . . ?
 H10A C10A H10B 109.5 . . ?
 H10A C10A H10C 109.5 . . ?
 H10B C10A H10C 109.5 . . ?
 C7A C10A H10A 109.5 . . ?
 C7A C10A H10B 109.5 . . ?
 C7A C10A H10C 109.5 . . ?
 C10A C7A C8A 112.5 . . ?
 C10A C7A C3A 108.8 . . ?
 C10A C7A C9A 109.9 . . ?
 C8A C7A C3A 109.3 . . ?
 C9A C7A C8A 106.8 . . ?
 C9A C7A C3A 109.6 . . ?
 C7A C8A H8AA 109.5 . . ?
 C7A C8A H8AB 109.5 . . ?
 C7A C8A H8AC 109.5 . . ?
 H8AA C8A H8AB 109.5 . . ?
 H8AA C8A H8AC 109.5 . . ?
 H8AB C8A H8AC 109.5 . . ?
 C2A C3A C7A 120.2(15) . . ?
 C4A C3A C2A 116.7(12) . . ?
 C4A C3A C7A 123.0(14) . . ?
 C7A C9A H9AA 109.5 . . ?
 C7A C9A H9AB 109.5 . . ?
 C7A C9A H9AC 109.5 . . ?
 H9AA C9A H9AB 109.5 . . ?
 H9AA C9A H9AC 109.5 . . ?
 H9AB C9A H9AC 109.5 . . ?
 H14A C14A H14B 109.5 . . ?
 H14A C14A H14C 109.5 . . ?
 H14B C14A H14C 109.5 . . ?
 C11A C14A H14A 109.5 . . ?
 C11A C14A H14B 109.5 . . ?
 C11A C14A H14C 109.5 . . ?
 C14A C11A C13A 108.5(17) . . ?
 C14A C11A C5A 114(2) . . ?
 C14A C11A C14C 102(2) . . ?
 C5A C11A C13A 108(2) . . ?
 C14C C11A C13A 116(3) . . ?
 C14C C11A C5A 108(2) . . ?
 C11A C13A H13A 109.5 . . ?
 C11A C13A H13B 109.5 . . ?
 C11A C13A H13C 109.5 . . ?
 H13A C13A H13B 109.5 . . ?
 H13A C13A H13C 109.5 . . ?
 H13B C13A H13C 109.5 . . ?
 C6A C5A C11A 119.5(18) . . ?
 C4A C5A C6A 118.4(13) . . ?
 C4A C5A C11A 122.1(17) . . ?
 C11A C14C H14D 109.5 . . ?
 C11A C14C H14E 109.5 . . ?
 C11A C14C H14F 109.5 . . ?
 H14D C14C H14E 109.5 . . ?
 H14D C14C H14F 109.5 . . ?
 H14E C14C H14F 109.5 . . ?
 F3 P2 F4 89.1 . . ?
 F3 P2 F6 90.7 . . ?
 F3 P2 F7 90.2 . . ?
 F3 P2 F8 89.6 . . ?
 F4 P2 F6 179.8(4) . . ?
 F4 P2 F7 91.0 . . ?
 F4 P2 F8 89.1 . . ?
 F5 P2 F3 179.93(16) . . ?
 F5 P2 F4 90.9 . . ?
 F5 P2 F6 89.3 . . ?
 F5 P2 F7 89.7 . . ?
 F5 P2 F8 90.4 . . ?
 F6 P2 F7 89.0 . . ?
 F6 P2 F8 91.0 . . ?
 F8 P2 F7 179.8(7) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Co1A O2A C2A C1A 4.3(18) . . . . ?
 Co1A O2A C2A C3A -175.2(16) . . . . ?
 Co1A O1A C1A C6A 170.4(10) . . . . ?
 Co1A O1A C1A C2A -13.0(17) . . . . ?
 Co1A N4A C15A C16A 46.8(17) . . . . ?
 Co1A N4A C22A C23A 18.0(19) . . . . ?
 Co1A N4A C29A C30A -41.6(18) . . . . ?
 Co1A N2A C23A C22A 13.5(15) . . . . ?
 Co1A N2A C23A C24A -169.7(9) . . . . ?
 Co1A N2A C27A C28A -5(4) . . . . ?
 Co1A N2A C27A C26A 167.0(11) . . . . ?
 Co1A N1A C20A C21A -10.5(18) . . . . ?
 Co1A N1A C20A C19A 167.4(10) . . . . ?
 Co1A N1A C16A C15A 5.4(13) . . . . ?
 Co1A N1A C16A C17A -170.7(8) . . . . ?
 Co1A N3A C30A C29A -15.5(13) . . . . ?
 Co1A N3A C30A C31A 170.3(8) . . . . ?
 Co1A N3A C33A C34A 4(3) . . . . ?
 Co1A N3A C33A C1I -168.7(10) . . . . ?
 Co1B O2B C2B C1B 4.3(18) . . . . ?
 Co1B O2B C2B C3B -178.1(16) . . . . ?
 Co1B O1B C1B C6B 172.6(10) . . . . ?
 Co1B O1B C1B C2B -13.3(18) . . . . ?
 Co1B N4B C15B C16B 46.5(19) . . . . ?
 Co1B N4B C29B C30B -41.5(18) . . . . ?
 Co1B N4B C22B C23B 16.9(19) . . . . ?
 Co1B N1B C16B C15B 6.3(14) . . . . ?
 Co1B N1B C16B C17B -173.0(8) . . . . ?
 Co1B N1B C20B C21B -4.9(19) . . . . ?
 Co1B N1B C20B C19B 170.6(10) . . . . ?
 Co1B N3B C30B C29B -17.2(13) . . . . ?
 Co1B N3B C30B C31B 167.7(8) . . . . ?
 Co1B N3B C34B C35B 0(3) . . . . ?
 Co1B N3B C34B C33B -166.5(10) . . . . ?
 Co1B N2B C23B C22B 13.5(15) . . . . ?
 Co1B N2B C23B C24B -170.4(9) . . . . ?
 Co1B N2B C27B C28B 2(4) . . . . ?
 Co1B N2B C27B C26B 167.3(12) . . . . ?
 O2B C2B C3B C4B 177(2) . . . . ?
 O2B C2B C3B C7B 2(3) . . . . ?
 O2A C2A C3A C4A 173(2) . . . . ?
 O2A C2A C3A C7A -6(3) . . . . ?
 O1B C1B C2B O2B 7(2) . . . . ?
 O1B C1B C2B C3B -170.5(19) . . . . ?
 O1A Co1A O2A C2A -9.7(14) . . . . ?
 O1A C1A C6A C5A 178.1(17) . . . . ?
 O1A C1A C2A O2A 7(2) . . . . ?
 O1A C1A C2A C3A -173.0(18) . . . . ?
 N4A Co1A O2A C2A 168.6(14) . . . . ?
 N4A C15A C16A N1A -37(2) . . . . ?
 N4A C15A C16A C17A 139.3(15) . . . . ?
 N4A C22A C23A N2A -23(2) . . . . ?
 N4A C22A C23A C24A 160.5(14) . . . . ?
 N4A C29A C30A N3A 41(2) . . . . ?
 N4A C29A C30A C31A -144.8(16) . . . . ?
 C1A C6A C5A C4A -2(3) . . . . ?
 C1A C6A C5A C11A 178.4(17) . . . . ?
 C1A C2A C3A C4A -6(3) . . . . ?
 C1A C2A C3A C7A 174.9(13) . . . . ?
 N4B C15B C16B N1B -38(2) . . . . ?
 N4B C15B C16B C17B 141.1(17) . . . . ?
 N4B C29B C30B N3B 42(2) . . . . ?
 N4B C29B C30B C31B -143.3(15) . . . . ?
 N4B C22B C23B N2B -22(2) . . . . ?
 N4B C22B C23B C24B 161.5(14) . . . . ?
 C6B C1B C2B O2B -179.2(19) . . . . ?
 C6B C1B C2B C3B 3.2(18) . . . . ?
 C6B C5B C11B C13B -166.3(18) . . . . ?
 C6B C5B C11B C14B 74.6(18) . . . . ?
 C6B C5B C11B C12B -45.6(18) . . . . ?
 C6A C1A C2A O2A -176.4(17) . . . . ?
 C6A C1A C2A C3A 3.2(18) . . . . ?
 C1B C6B C5B C4B 0(3) . . . . ?
 C1B C6B C5B C11B -178.1(15) . . . . ?
 C1B C2B C3B C4B -6(3) . . . . ?
 C1B C2B C3B C7B 179.4(14) . . . . ?
 C2B C3B C7B C8B 58.6(16) . . . . ?
 C2B C3B C7B C9B -60.8(16) . . . . ?
 C2B C3B C7B C10B 179.0(16) . . . . ?
 C2A C1A C6A C5A 1.2(18) . . . . ?
 C4B C3B C7B C8B -116(2) . . . . ?
 C4B C3B C7B C9B 125(2) . . . . ?
 C4B C3B C7B C10B 5(2) . . . . ?
 C4B C5B C11B C13B 16(2) . . . . ?
 C4B C5B C11B C14B -103(2) . . . . ?
 C4B C5B C11B C12B 137(2) . . . . ?
 C15A N4A C22A C23A 129(3) . . . . ?
 C15A N4A C29A C30A -153(2) . . . . ?
 C22A N4A C15A C16A -64(3) . . . . ?
 C22A N4A C29A C30A 68(3) . . . . ?
 C22A C23A C24A C25A 177.3(17) . . . . ?
 C15B N4B C29B C30B -151(3) . . . . ?
 C15B N4B C22B C23B 124(3) . . . . ?
 C15B C16B C17B C18B -178.6(15) . . . . ?
 C29B N4B C15B C16B 158(3) . . . . ?
 C29B N4B C22B C23B -94(3) . . . . ?
 C29B C30B C31B C32B -173.7(15) . . . . ?
 C22B N4B C15B C16B -62(4) . . . . ?
 C22B N4B C29B C30B 69(4) . . . . ?
 C22B C23B C24B C25B 177.2(17) . . . . ?
 C29A N4A C15A C16A 158(3) . . . . ?
 C29A N4A C22A C23A -91(3) . . . . ?
 C29A C30A C31A C32A -172.9(15) . . . . ?
 C21A C20A C19A C18A 179(2) . . . . ?
 N1B C16B C17B C18B 0.8 . . . . ?
 C16B N1B C20B C21B -176(2) . . . . ?
 C16B N1B C20B C19B -1.0 . . . . ?
 C16B C17B C18B C19B -1.1 . . . . ?
 C17B C18B C19B C20B 0.5 . . . . ?
 C18B C19B C20B C21B 176.4(19) . . . . ?
 C18B C19B C20B N1B 0.6 . . . . ?
 C20B N1B C16B C15B 179.6(15) . . . . ?
 C20B N1B C16B C17B 0.3 . . . . ?
 N3B C30B C31B C32B 0.9 . . . . ?
 C30B N3B C34B C35B 166(3) . . . . ?
 C30B N3B C34B C33B -0.9 . . . . ?
 C30B C31B C32B C33B -1.2 . . . . ?
 C31B C32B C33B C34B 0.5 . . . . ?
 C32B C33B C34B C35B -169(3) . . . . ?
 C32B C33B C34B N3B 0.6 . . . . ?
 C34B N3B C30B C29B 175.2(14) . . . . ?
 C34B N3B C30B C31B 0.2 . . . . ?
 N2B C23B C24B C25B 1.0 . . . . ?
 C23B N2B C27B C28B -166(4) . . . . ?
 C23B N2B C27B C26B -0.7 . . . . ?
 C23B C24B C25B C26B -1.3 . . . . ?
 C24B C25B C26B C27B 0.7 . . . . ?
 C25B C26B C27B C28B 168(3) . . . . ?
 C25B C26B C27B N2B 0.4 . . . . ?
 C27B N2B C23B C22B -176.1(17) . . . . ?
 C27B N2B C23B C24B 0.0 . . . . ?
 N2A C23A C24A C25A 0.8 . . . . ?
 C23A N2A C27A C28A -173(4) . . . . ?
 C23A N2A C27A C26A -1.0 . . . . ?
 C23A C24A C25A C26A -1.2 . . . . ?
 C24A C25A C26A C27A 0.6 . . . . ?
 C25A C26A C27A C28A 174(3) . . . . ?
 C25A C26A C27A N2A 0.6 . . . . ?
 C27A N2A C23A C22A -176.4(16) . . . . ?
 C27A N2A C23A C24A 0.3 . . . . ?
 N1A Co1A O2A C2A -109.1(15) . . . . ?
 N1A C20A C19A C18A 0.9 . . . . ?
 C20A N1A C16A C15A 175.2(14) . . . . ?
 C20A N1A C16A C17A -0.9 . . . . ?
 C20A C19A C18A C17A -1.2 . . . . ?
 C19A C18A C17A C16A 0.5 . . . . ?
 C18A C17A C16A C15A -175.4(14) . . . . ?
 C18A C17A C16A N1A 0.5 . . . . ?
 C16A N1A C20A C21A -178(2) . . . . ?
 C16A N1A C20A C19A 0.2 . . . . ?
 N3A Co1A O2A C2A 84.3(16) . . . . ?
 N3A C30A C31A C32A 0.8 . . . . ?
 C30A N3A C33A C34A 172(3) . . . . ?
 C30A N3A C33A C1I -0.8 . . . . ?
 C30A C31A C32A C1I -1.2 . . . . ?
 C31A C32A C1I C33A 0.7 . . . . ?
 C32A C1I C33A C34A -172(3) . . . . ?
 C32A C1I C33A N3A 0.4 . . . . ?
 C33A N3A C30A C29A 174.4(14) . . . . ?
 C33A N3A C30A C31A 0.2 . . . . ?
 C3B C4B C5B C6B -2(4) . . . . ?
 C3B C4B C5B C11B 175.5(18) . . . . ?
 C5B C6B C1B O1B 174.7(17) . . . . ?
 C5B C6B C1B C2B 0.0(17) . . . . ?
 C5B C4B C3B C2B 5(3) . . . . ?
 C5B C4B C3B C7B 179.8(18) . . . . ?
 C10A C7A C3A C2A -177.7(16) . . . . ?
 C10A C7A C3A C4A 3(2) . . . . ?
 C8A C7A C3A C2A 59.1(16) . . . . ?
 C8A C7A C3A C4A -120(2) . . . . ?
 C3A C4A C5A C6A -1(4) . . . . ?
 C3A C4A C5A C11A 178(2) . . . . ?
 C9A C7A C3A C2A -57.6(16) . . . . ?
 C9A C7A C3A C4A 123(2) . . . . ?
 C14A C11A C5A C6A -178(2) . . . . ?
 C14A C11A C5A C4A 3(3) . . . . ?
 C13A C11A C5A C6A -57(3) . . . . ?
 C13A C11A C5A C4A 124(3) . . . . ?
 C5A C4A C3A C2A 5(3) . . . . ?
 C5A C4A C3A C7A -176.1(19) . . . . ?
 C14C C11A C5A C6A 69(3) . . . . ?
 C14C C11A C5A C4A -110(3) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 292 electrons were 
found in a volume of 1016Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Unit Cell 
which account for 400 electrons 
per unit cell.
;
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.066 0.116 0.205 254.5 72.8 '2 C7H8'
 2 -0.553 -0.116 0.795 254.5 73.0 '2 C7H8'
 3 -0.317 0.384 0.705 254.5 72.9 '2 C7H8'
 4 -0.582 0.616 0.295 254.5 73.0 '2 C7H8'

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;




data_Me3tpa_100K
_audit_creation_date               2024-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;

_publ_contact_author_name        'Stephen A. Moggach'                                
_publ_contact_author_address                                                    
;                                                                               
Prof Stephen Moggach
Professor of Structural Chemistry
Chemistry, M310
School of Molecular Sciences
The University of Western Australia
35 Stirling Hwy, Crawley, WA 6009
AUSTRALIA
;                                                                               
                                                                                
_publ_contact_author_phone       '+61 8 6488 7107'                              
_publ_contact_author_email       'stephen.moggach@uwa.edu.au'            
        
_chemical_name_common              Co(Me3tpa)(dbdiox)
_chemical_name_systematic          
'Cobalt(tris(2-pyridyl-3-methyl)amine)(3,5-tri-tert-butyl-1,2-dioxolene)'
_chemical_formula_moiety           'C35 H44 Co N4 O2, [P F6], [C7 H8]'
_chemical_formula_sum              'C42 H52 Co F6 N4 O2 P'
_chemical_formula_weight           848.77
_chemical_melting_point            ?

#CIF VALIDATION: No A/B alerts.


loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co' 'Co' -2.3653 3.6143
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     11.58039(8)
_cell_length_b                     31.7422(3)
_cell_length_c                     22.05036(13)
_cell_angle_alpha                  90
_cell_angle_beta                   94.0771(6)
_cell_angle_gamma                  90
_cell_volume                       8084.92(10)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      28555
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        75.3260
_cell_measurement_theta_min        2.7810
_shelx_estimated_absorpt_T_max     0.673
_shelx_estimated_absorpt_T_min     0.565
_exptl_absorpt_coefficient_mu      4.292
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.74111
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dull dark green'
_exptl_crystal_colour_lustre       dull
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.395
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3552
_exptl_crystal_size_max            0.15
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0543
_diffrn_reflns_av_unetI/netI       0.0405
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.961
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         39
_diffrn_reflns_limit_k_min         -38
_diffrn_reflns_limit_l_max         20
_diffrn_reflns_limit_l_min         -27
_diffrn_reflns_number              77273
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.961
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           75.592
_diffrn_reflns_theta_min           2.444
_diffrn_ambient_temperature        100.15
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     91.00 174.00   0.50    1.50    --  102.37  45.00 -90.00  166
  2  ω     54.00 118.00   0.50    0.23    --   46.23 153.00 152.00  128
  3  ω     54.00 119.00   0.50    1.50    --  102.37 153.00 152.00  130
  4  ω    125.00 163.00   0.50    1.50    --  102.37 153.00 152.00   76
  5  ω    -43.00  27.00   0.50    0.23    --  -46.23  37.00-150.00  140
  6  ω   -102.00 -76.00   0.50    1.50    -- -102.37  77.00 -30.00   52
  7  ω    -94.00 -69.00   0.50    1.50    -- -102.37 121.00  -6.00   50
  8  ω   -130.00 -36.00   0.50    1.50    -- -102.37 153.00 152.00  188
  9  ω   -111.00 -30.00   0.50    1.50    -- -102.37 125.00 150.00  162
 10  ω    -18.00   7.00   0.50    0.23    --   46.23 -99.00 -60.00   50
 11  ω      8.00  74.00   0.50    0.23    --   46.23 -99.00 -60.00  132
 12  ω     10.00  92.00   0.50    0.23    --   46.23-121.00 -89.00  164
 13  ω     27.00 111.00   0.50    0.23    --   46.23-153.00 111.00  168
 14  ω     56.00  81.00   0.50    1.50    --  102.37-153.00 111.00   50
 15  ω     39.00 111.00   0.50    1.50    --  102.37-125.00   0.00  144
 16  ω     46.00  71.00   0.50    1.50    --  102.37-121.00 -89.00   50
 17  ω     33.00 105.00   0.50    1.50    --  102.37 -94.00 -60.00  144
 18  ω    -27.00  24.00   0.50    0.23    --   46.23 -19.00 -30.00  102
 19  ω     30.00  81.00   0.50    1.50    --  102.37 -77.00  60.00  102
 20  ω     30.00  68.00   0.50    1.50    --  102.37 -61.00  60.00   76
 21  ω    -27.00  21.00   0.50    0.23    --   46.23 -19.00-180.00   96
 22  ω   -177.00-127.00   0.50    1.50    -- -102.37 -15.00  90.00  100
 23  ω   -133.00-108.00   0.50    1.50    -- -102.37-153.00 111.00   50
 24  ω   -118.00 -54.00   0.50    0.23    --  -46.23-153.00 111.00  128
 25  ω   -175.00-103.00   0.50    1.50    -- -102.37 -61.00-180.00  144
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Rigaku XtaLAB Synergy S'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  13787
_reflns_number_total               16149
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max           0.876
_refine_diff_density_min           -0.908
_refine_diff_density_rms           0.077
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.825
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       996
_refine_ls_number_reflns           16149
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0654
_refine_ls_R_factor_gt             0.0564
_refine_ls_restrained_S_all        0.825
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1772
_refine_ls_wR_factor_ref           0.1917
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F2D) = Uanis(F4B)
Uanis(F6D) = Uanis(F3B)
Uanis(F3D) = Uanis(F6B)
Uanis(F5D) = Uanis(F1B)
Uanis(F5B) = Uanis(F1D)
Uanis(F2B) = Uanis(F4D)
3. Others
 Fixed Sof: P1B(0.5) F6B(0.5) F2B(0.5) F5B(0.5) F4B(0.5) F1B(0.5) F3B(0.5)
 P1D(0.5) F3D(0.5) F2D(0.5) F1D(0.5) F4D(0.5) F6D(0.5) F5D(0.5)
4.a Free rotating group:
 C8T(C9T,C10T,C11T,C12T,C13T,C14T), P1B(F6B,F2B,F5B,F4B,F1B,F3B), P1D(F3D,F2D,
 F1D,F4D,F6D,F5D), P1A(F1A,F6A,F4A,F5A,F2A,F3A)
4.b Secondary CH2 refined with riding coordinates:
 C15A(H15a,H15b), C22A(H22a,H22b), C15B(H15c,H15d), C29B(H29c,H29d), C22B(H22c,
 H22d), C29A(H29a,H29b)
4.c Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6A(H6A), C4B(H4B), C4A(H4A), C33A(H33A), C31B(H31B), C26A(H26A),
 C33B(H33B), C17A(H17A), C19A(H19A), C24A(H24A), C25A(H25A), C26B(H26B),
 C18A(H18A), C31A(H31A), C32B(H32B), C24B(H24B), C32A(H32A), C18B(H18B),
 C17B(H17B), C19B(H19B), C25B(H25B), C10T(H10T), C11T(H11T), C12T(H12T),
 C13T(H13T), C14T(H14T), C2T(H2T), C7T(H7T), C6T(H6T), C5T(H5T), C4T(H4T)
4.d Idealised Me refined as rotating group:
 C28A(H28a,H28b,H28c), C9A(H9Aa,H9Ab,H9Ac), C8A(H8Aa,H8Ab,H8Ac), C9B(H9Ba,H9Bb,
 H9Bc), C28B(H28d,H28e,H28f), C21A(H21a,H21b,H21c), C35B(H35d,H35e,H35f),
 C8B(H8Ba,H8Bb,H8Bc), C10A(H10a,H10b,H10c), C21B(H21d,H21e,H21f), C35A(H35a,
 H35b,H35c), C10B(H10d,H10e,H10f), C12B(H12d,H12e,H12f), C13B(H13d,H13e,H13f),
 C14B(H14d,H14e,H14f), C8T(H8Ta,H8Tb,H8Tc), C12A(H12a,H12b,H12c), C13A(H13a,
 H13b,H13c), C14A(H14a,H14b,H14c), C1TT(H1Ta,H1Tb,H1Tc)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Co1A Co 0.05510(3) 0.63573(2) 0.54383(2) 0.01900(12) Uani 1 1 d . . . . .
 Co1B Co 0.47746(3) 0.62738(2) 0.04472(2) 0.01923(12) Uani 1 1 d . . . . .
 O2B O 0.31316(15) 0.60601(6) 0.06100(7) 0.0220(4) Uani 1 1 d . . . . .
 O2A O 0.21915(15) 0.61614(6) 0.51918(8) 0.0234(4) Uani 1 1 d . . . . .
 O1B O 0.40258(16) 0.62449(6) -0.04136(8) 0.0232(4) Uani 1 1 d . . . . .
 O1A O 0.14186(15) 0.63002(6) 0.62596(8) 0.0215(4) Uani 1 1 d . . . . .
 N2A N -0.11169(17) 0.66436(7) 0.55672(9) 0.0219(4) Uani 1 1 d . . . . .
 N3A N 0.10048(18) 0.70317(7) 0.51787(9) 0.0226(4) Uani 1 1 d . . . . .
 N1A N -0.03313(18) 0.57415(7) 0.52927(9) 0.0233(4) Uani 1 1 d . . . . .
 N3B N 0.43124(17) 0.69454(7) 0.07085(9) 0.0211(4) Uani 1 1 d . . . . .
 N1B N 0.55503(19) 0.56347(7) 0.06164(10) 0.0259(4) Uani 1 1 d . . . . .
 N2B N 0.64927(18) 0.65240(7) 0.04067(10) 0.0237(4) Uani 1 1 d . . . . .
 N4A N -0.0038(2) 0.63890(7) 0.45083(9) 0.0231(4) Uani 1 1 d . . . . .
 C1A C 0.2505(2) 0.62122(8) 0.62461(11) 0.0206(5) Uani 1 1 d . . . . .
 N4B N 0.52044(19) 0.62765(7) 0.13976(9) 0.0216(4) Uani 1 1 d . . . . .
 C6B C 0.2239(2) 0.61440(8) -0.09933(10) 0.0193(5) Uani 1 1 d . . . . .
 H6B H 0.256289 0.621854 -0.136241 0.023 Uiso 1 1 calc R U . . .
 C6A C 0.3258(2) 0.61869(8) 0.67759(11) 0.0217(5) Uani 1 1 d . . . . .
 H6A H 0.296670 0.623241 0.716248 0.026 Uiso 1 1 calc R U . . .
 C1B C 0.2945(2) 0.61479(8) -0.04411(11) 0.0200(5) Uani 1 1 d . . . . .
 C2B C 0.2443(2) 0.60391(8) 0.01280(10) 0.0198(5) Uani 1 1 d . . . . .
 C5A C 0.4411(2) 0.60968(8) 0.67375(11) 0.0227(5) Uani 1 1 d . . . . .
 C3B C 0.1242(2) 0.59179(8) 0.01169(11) 0.0225(5) Uani 1 1 d . . . . .
 C5B C 0.1091(2) 0.60336(8) -0.10003(11) 0.0202(5) Uani 1 1 d . . . . .
 C23A C -0.1657(2) 0.67432(9) 0.50204(11) 0.0241(5) Uani 1 1 d . . . . .
 C2A C 0.2941(2) 0.61414(8) 0.56457(11) 0.0214(5) Uani 1 1 d . . . . .
 C3A C 0.4159(2) 0.60538(8) 0.56069(11) 0.0223(5) Uani 1 1 d . . . . .
 C34B C 0.4184(2) 0.72991(9) 0.03754(11) 0.0239(5) Uani 1 1 d . . . . .
 C34A C 0.1206(2) 0.73774(9) 0.55233(12) 0.0247(5) Uani 1 1 d . . . . .
 C4B C 0.0624(2) 0.59200(9) -0.04341(11) 0.0236(5) Uani 1 1 d . . . . .
 H4B H -0.016876 0.584109 -0.044504 0.028 Uiso 1 1 calc R U . . .
 C23B C 0.6982(2) 0.65921(9) 0.09759(12) 0.0255(5) Uani 1 1 d . . . . .
 C7A C 0.4656(2) 0.59698(9) 0.49911(11) 0.0253(5) Uani 1 1 d . . . . .
 C4A C 0.4837(2) 0.60387(9) 0.61456(12) 0.0248(5) Uani 1 1 d . . . . .
 H4A H 0.564075 0.598622 0.612517 0.030 Uiso 1 1 calc R U . . .
 C27A C -0.1542(2) 0.67988(9) 0.60756(11) 0.0246(5) Uani 1 1 d . . . . .
 C20A C -0.0819(2) 0.54849(9) 0.56843(11) 0.0250(5) Uani 1 1 d . . . . .
 C16A C -0.0503(2) 0.56573(9) 0.46920(11) 0.0241(5) Uani 1 1 d . . . . .
 C15A C 0.0069(2) 0.59552(9) 0.42725(11) 0.0262(5) Uani 1 1 d . . . . .
 H15A H 0.089616 0.588040 0.425476 0.031 Uiso 1 1 calc R U . . .
 H15B H -0.031039 0.593519 0.385686 0.031 Uiso 1 1 calc R U . . .
 C11B C 0.0283(2) 0.60222(9) -0.15755(11) 0.0234(5) Uani 1 1 d . . . . .
 C30B C 0.4335(2) 0.69815(9) 0.13228(11) 0.0231(5) Uani 1 1 d . . . . .
 C7B C 0.0720(2) 0.57865(9) 0.07085(11) 0.0264(5) Uani 1 1 d . . . . .
 C27B C 0.7036(2) 0.66713(9) -0.00748(12) 0.0269(5) Uani 1 1 d . . . . .
 C33A C 0.1355(2) 0.77730(9) 0.52629(13) 0.0295(6) Uani 1 1 d . . . . .
 H33A H 0.152550 0.801080 0.551505 0.035 Uiso 1 1 calc R U . . .
 C22A C -0.1262(2) 0.65324(9) 0.44582(11) 0.0273(5) Uani 1 1 d . . . . .
 H22A H -0.176570 0.628598 0.436153 0.033 Uiso 1 1 calc R U . . .
 H22B H -0.136760 0.673199 0.411368 0.033 Uiso 1 1 calc R U . . .
 C15B C 0.4994(2) 0.58438(9) 0.16113(11) 0.0254(5) Uani 1 1 d . . . . .
 H15C H 0.415212 0.578622 0.159089 0.030 Uiso 1 1 calc R U . . .
 H15D H 0.530483 0.581208 0.203882 0.030 Uiso 1 1 calc R U . . .
 C30A C 0.0921(2) 0.70773(9) 0.45676(11) 0.0244(5) Uani 1 1 d . . . . .
 C16B C 0.5586(2) 0.55373(9) 0.12118(12) 0.0269(5) Uani 1 1 d . . . . .
 C20B C 0.6083(2) 0.53745(9) 0.02398(13) 0.0304(6) Uani 1 1 d . . . . .
 C11A C 0.5269(2) 0.60735(9) 0.72981(12) 0.0276(5) Uani 1 1 d . . . . .
 C31B C 0.4266(2) 0.73642(9) 0.16179(12) 0.0277(5) Uani 1 1 d . . . . .
 H31B H 0.431691 0.737874 0.204929 0.033 Uiso 1 1 calc R U . . .
 C29B C 0.4422(2) 0.65770(9) 0.16769(11) 0.0254(5) Uani 1 1 d . . . . .
 H29C H 0.471833 0.663627 0.210051 0.030 Uiso 1 1 calc R U . . .
 H29D H 0.364283 0.644988 0.168784 0.030 Uiso 1 1 calc R U . . .
 C26A C -0.2500(2) 0.70668(10) 0.60481(13) 0.0302(6) Uani 1 1 d . . . . .
 H26A H -0.279414 0.717002 0.641096 0.036 Uiso 1 1 calc R U . . .
 C33B C 0.4060(2) 0.76929(9) 0.06470(13) 0.0277(5) Uani 1 1 d . . . . .
 H33B H 0.393518 0.793712 0.040206 0.033 Uiso 1 1 calc R U . . .
 C17A C -0.1158(2) 0.53179(9) 0.44648(12) 0.0285(5) Uani 1 1 d . . . . .
 H17A H -0.126753 0.526941 0.403946 0.034 Uiso 1 1 calc R U . . .
 C28A C -0.0983(2) 0.66767(10) 0.66835(12) 0.0302(6) Uani 1 1 d . . . . .
 H28A H -0.098898 0.691809 0.696029 0.045 Uiso 1 1 calc R U . . .
 H28B H -0.018204 0.658952 0.663782 0.045 Uiso 1 1 calc R U . . .
 H28C H -0.141226 0.644253 0.685004 0.045 Uiso 1 1 calc R U . . .
 C19A C -0.1487(2) 0.51367(9) 0.54868(13) 0.0285(5) Uani 1 1 d . . . . .
 H19A H -0.182701 0.495992 0.577270 0.034 Uiso 1 1 calc R U . . .
 C22B C 0.6433(2) 0.63994(9) 0.15138(12) 0.0275(5) Uani 1 1 d . . . . .
 H22C H 0.688363 0.614666 0.164671 0.033 Uiso 1 1 calc R U . . .
 H22D H 0.649196 0.660398 0.185351 0.033 Uiso 1 1 calc R U . . .
 C24A C -0.2595(2) 0.70134(10) 0.49650(13) 0.0316(6) Uani 1 1 d . . . . .
 H24A H -0.294561 0.708344 0.457541 0.038 Uiso 1 1 calc R U . . .
 C9A C 0.4460(3) 0.63505(10) 0.45625(12) 0.0309(6) Uani 1 1 d . . . . .
 H9AA H 0.471917 0.628003 0.416139 0.046 Uiso 1 1 calc R U . . .
 H9AB H 0.490147 0.659236 0.472986 0.046 Uiso 1 1 calc R U . . .
 H9AC H 0.363408 0.642115 0.452382 0.046 Uiso 1 1 calc R U . . .
 C25A C -0.3016(2) 0.71806(11) 0.54864(14) 0.0354(7) Uani 1 1 d . . . . .
 H25A H -0.365072 0.737087 0.545874 0.042 Uiso 1 1 calc R U . . .
 C26B C 0.8079(2) 0.68881(10) 0.00118(15) 0.0358(6) Uani 1 1 d . . . . .
 H26B H 0.845991 0.698575 -0.032883 0.043 Uiso 1 1 calc R U . . .
 C18A C -0.1646(2) 0.50533(10) 0.48726(13) 0.0318(6) Uani 1 1 d . . . . .
 H18A H -0.208637 0.481588 0.473154 0.038 Uiso 1 1 calc R U . . .
 C8A C 0.4054(3) 0.55795(10) 0.46960(13) 0.0319(6) Uani 1 1 d . . . . .
 H8AA H 0.322947 0.563999 0.460532 0.048 Uiso 1 1 calc R U . . .
 H8AB H 0.413872 0.534037 0.497665 0.048 Uiso 1 1 calc R U . . .
 H8AC H 0.440981 0.551031 0.431840 0.048 Uiso 1 1 calc R U . . .
 C31A C 0.1019(2) 0.74608(10) 0.42805(12) 0.0297(6) Uani 1 1 d . . . . .
 H31A H 0.092980 0.748209 0.384997 0.036 Uiso 1 1 calc R U . . .
 C32B C 0.4119(2) 0.77250(9) 0.12697(13) 0.0304(6) Uani 1 1 d . . . . .
 H32B H 0.406049 0.799219 0.145897 0.037 Uiso 1 1 calc R U . . .
 C29A C 0.0731(2) 0.66787(9) 0.42025(11) 0.0269(5) Uani 1 1 d . . . . .
 H29A H 0.037913 0.674854 0.379246 0.032 Uiso 1 1 calc R U . . .
 H29B H 0.148383 0.653953 0.415472 0.032 Uiso 1 1 calc R U . . .
 C9B C 0.1382(3) 0.53979(10) 0.09799(13) 0.0339(6) Uani 1 1 d . . . . .
 H9BA H 0.220674 0.546621 0.104811 0.051 Uiso 1 1 calc R U . . .
 H9BB H 0.128613 0.516094 0.069587 0.051 Uiso 1 1 calc R U . . .
 H9BC H 0.107355 0.532087 0.136714 0.051 Uiso 1 1 calc R U . . .
 C28B C 0.6506(2) 0.65948(10) -0.07078(12) 0.0319(6) Uani 1 1 d . . . . .
 H28D H 0.657466 0.685033 -0.095217 0.048 Uiso 1 1 calc R U . . .
 H28E H 0.568718 0.652195 -0.069014 0.048 Uiso 1 1 calc R U . . .
 H28F H 0.691239 0.636242 -0.089351 0.048 Uiso 1 1 calc R U . . .
 C24B C 0.8001(2) 0.68113(10) 0.10850(14) 0.0342(6) Uani 1 1 d . . . . .
 H24B H 0.831666 0.685879 0.148875 0.041 Uiso 1 1 calc R U . . .
 C21A C -0.0636(3) 0.55766(10) 0.63513(12) 0.0339(6) Uani 1 1 d . . . . .
 H21A H -0.124814 0.576539 0.647303 0.051 Uiso 1 1 calc R U . . .
 H21B H 0.011907 0.571152 0.643602 0.051 Uiso 1 1 calc R U . . .
 H21C H -0.066076 0.531268 0.658069 0.051 Uiso 1 1 calc R U . . .
 C35B C 0.4211(2) 0.72681(9) -0.03040(12) 0.0286(5) Uani 1 1 d . . . . .
 H35D H 0.500469 0.731268 -0.041837 0.043 Uiso 1 1 calc R U . . .
 H35E H 0.370234 0.748336 -0.049741 0.043 Uiso 1 1 calc R U . . .
 H35F H 0.394501 0.698817 -0.043898 0.043 Uiso 1 1 calc R U . . .
 C8B C 0.0806(2) 0.61525(10) 0.11601(12) 0.0289(6) Uani 1 1 d . . . . .
 H8BA H 0.048916 0.606566 0.154112 0.043 Uiso 1 1 calc R U . . .
 H8BB H 0.036519 0.639335 0.098876 0.043 Uiso 1 1 calc R U . . .
 H8BC H 0.161960 0.623320 0.123999 0.043 Uiso 1 1 calc R U . . .
 C32A C 0.1254(2) 0.78179(9) 0.46424(13) 0.0317(6) Uani 1 1 d . . . . .
 H32A H 0.134236 0.808644 0.446122 0.038 Uiso 1 1 calc R U . . .
 C10A C 0.5958(2) 0.58767(11) 0.50611(13) 0.0345(6) Uani 1 1 d . . . . .
 H10A H 0.623906 0.581705 0.466100 0.052 Uiso 1 1 calc R U . . .
 H10B H 0.609903 0.563177 0.532676 0.052 Uiso 1 1 calc R U . . .
 H10C H 0.636924 0.612167 0.524013 0.052 Uiso 1 1 calc R U . . .
 C21B C 0.6093(3) 0.54919(11) -0.04148(14) 0.0379(7) Uani 1 1 d . . . . .
 H21D H 0.541970 0.566920 -0.052973 0.057 Uiso 1 1 calc R U . . .
 H21E H 0.606088 0.523602 -0.066413 0.057 Uiso 1 1 calc R U . . .
 H21F H 0.680385 0.564755 -0.048049 0.057 Uiso 1 1 calc R U . . .
 C18B C 0.6682(3) 0.49152(11) 0.10753(17) 0.0442(8) Uani 1 1 d . . . . .
 H18B H 0.707355 0.467022 0.122886 0.053 Uiso 1 1 calc R U . . .
 C17B C 0.6141(3) 0.51818(10) 0.14614(15) 0.0374(7) Uani 1 1 d . . . . .
 H17B H 0.614752 0.512423 0.188445 0.045 Uiso 1 1 calc R U . . .
 C19B C 0.6646(3) 0.50096(10) 0.04657(16) 0.0399(7) Uani 1 1 d . . . . .
 H19B H 0.700581 0.482636 0.019533 0.048 Uiso 1 1 calc R U . . .
 C35A C 0.1223(2) 0.73332(9) 0.62026(12) 0.0281(5) Uani 1 1 d . . . . .
 H35A H 0.043716 0.736887 0.633231 0.042 Uiso 1 1 calc R U . . .
 H35B H 0.173091 0.754892 0.639595 0.042 Uiso 1 1 calc R U . . .
 H35C H 0.151299 0.705311 0.632243 0.042 Uiso 1 1 calc R U . . .
 C10B C -0.0563(3) 0.56637(12) 0.06009(13) 0.0386(7) Uani 1 1 d . . . . .
 H10D H -0.063816 0.542828 0.031332 0.058 Uiso 1 1 calc R U . . .
 H10E H -0.100588 0.590536 0.043360 0.058 Uiso 1 1 calc R U . . .
 H10F H -0.086306 0.557922 0.098730 0.058 Uiso 1 1 calc R U . . .
 C12B C 0.0932(2) 0.61026(10) -0.21452(11) 0.0299(6) Uani 1 1 d . . . . .
 H12D H 0.154182 0.589060 -0.217226 0.045 Uiso 1 1 calc R U . . .
 H12E H 0.128114 0.638398 -0.212172 0.045 Uiso 1 1 calc R U . . .
 H12F H 0.039028 0.608477 -0.250629 0.045 Uiso 1 1 calc R U . . .
 C25B C 0.8557(3) 0.69609(11) 0.05919(16) 0.0402(7) Uani 1 1 d . . . . .
 H25B H 0.926319 0.711256 0.065375 0.048 Uiso 1 1 calc R U . . .
 C13B C -0.0304(3) 0.55894(11) -0.16469(13) 0.0413(8) Uani 1 1 d . . . . .
 H13D H -0.079393 0.558230 -0.202800 0.062 Uiso 1 1 calc R U . . .
 H13E H -0.078208 0.554027 -0.130434 0.062 Uiso 1 1 calc R U . . .
 H13F H 0.028841 0.536939 -0.165392 0.062 Uiso 1 1 calc R U . . .
 C14B C -0.0639(3) 0.63628(12) -0.15367(14) 0.0410(8) Uani 1 1 d . . . . .
 H14D H -0.026886 0.664068 -0.152328 0.061 Uiso 1 1 calc R U . . .
 H14E H -0.104939 0.632112 -0.116780 0.061 Uiso 1 1 calc R U . . .
 H14F H -0.119008 0.634547 -0.189421 0.061 Uiso 1 1 calc R U . . .
 C8T C 0.10137(16) 0.81545(7) -0.24682(10) 0.0410(7) Uani 1 1 d G . . . .
 H8TA H 0.112079 0.844434 -0.232175 0.062 Uiso 1 1 calc R U . . .
 H8TB H 0.029615 0.803966 -0.232491 0.062 Uiso 1 1 calc R U . . .
 H8TC H 0.096745 0.815234 -0.291365 0.062 Uiso 1 1 calc R U . . .
 C9T C 0.20139(12) 0.78912(5) -0.22308(6) 0.0335(6) Uani 1 1 d G . . . .
 C10T C 0.30179(14) 0.80687(4) -0.19670(7) 0.0336(6) Uani 1 1 d G . . . .
 H10T H 0.306728 0.836666 -0.193499 0.040 Uiso 1 1 calc R U . . .
 C11T C 0.39393(13) 0.78321(6) -0.17512(8) 0.0376(7) Uani 1 1 d G . . . .
 H11T H 0.461780 0.796315 -0.157198 0.045 Uiso 1 1 calc R U . . .
 C12T C 0.38722(14) 0.74048(6) -0.17964(7) 0.0382(7) Uani 1 1 d G . . . .
 H12T H 0.450574 0.723396 -0.165036 0.046 Uiso 1 1 calc R U . . .
 C13T C 0.28811(17) 0.72237(4) -0.20548(8) 0.0380(7) Uani 1 1 d G . . . .
 H13T H 0.283331 0.692559 -0.208463 0.046 Uiso 1 1 calc R U . . .
 C14T C 0.19633(14) 0.74623(5) -0.22698(7) 0.0349(6) Uani 1 1 d G . . . .
 H14T H 0.128575 0.732973 -0.244753 0.042 Uiso 1 1 calc R U . . .
 C2T C -0.2862(2) 0.57375(10) 0.30447(12) 0.0311(6) Uani 1 1 d . . . . .
 H2T H -0.307179 0.602627 0.306404 0.037 Uiso 1 1 calc R U . . .
 C7T C -0.3579(3) 0.54292(12) 0.32725(14) 0.0414(7) Uani 1 1 d . . . . .
 H7T H -0.427616 0.550957 0.344363 0.050 Uiso 1 1 calc R U . . .
 C6T C -0.3280(3) 0.50114(12) 0.32498(15) 0.0460(8) Uani 1 1 d . . . . .
 H6T H -0.376578 0.480266 0.340636 0.055 Uiso 1 1 calc R U . . .
 C5T C -0.2276(3) 0.48971(12) 0.29999(14) 0.0436(8) Uani 1 1 d . . . . .
 H5T H -0.207227 0.460752 0.298792 0.052 Uiso 1 1 calc R U . . .
 C4T C -0.1562(3) 0.51883(11) 0.27679(13) 0.0388(7) Uani 1 1 d . . . . .
 H4T H -0.087745 0.509961 0.259170 0.047 Uiso 1 1 calc R U . . .
 C3T C -0.1838(3) 0.56223(11) 0.27890(12) 0.0353(7) Uani 1 1 d . . . . .
 P1B P -0.2442(4) 0.73556(15) 0.2976(3) 0.0249(10) Uani 0.5 1 d G . P A 1
 F6B F -0.2725(5) 0.68577(15) 0.3004(4) 0.085(2) Uani 0.5 1 d G . P A 1
 F2B F -0.1677(6) 0.7272(2) 0.2398(4) 0.0626(19) Uani 0.5 1 d G . P A 1
 F5B F -0.2160(5) 0.78517(15) 0.2947(4) 0.0602(17) Uani 0.5 1 d G . P A 1
 F4B F -0.3209(7) 0.7438(2) 0.3553(3) 0.0630(17) Uani 0.5 1 d G . P A 1
 F1B F -0.3597(5) 0.7429(2) 0.2517(4) 0.0547(15) Uani 0.5 1 d G . P A 1
 F3B F -0.1288(6) 0.7281(2) 0.3435(4) 0.0535(14) Uani 0.5 1 d G . P A 1
 P1D P -0.2346(4) 0.73549(16) 0.2959(3) 0.0379(15) Uani 0.5 1 d G . P B 2
 F3D F -0.2119(5) 0.68485(16) 0.2936(4) 0.085(2) Uani 0.5 1 d G . P B 2
 F2D F -0.3210(7) 0.7295(2) 0.3500(4) 0.0630(17) Uani 0.5 1 d G . P B 2
 F1D F -0.2571(5) 0.78613(16) 0.2983(4) 0.0602(17) Uani 0.5 1 d G . P B 2
 F4D F -0.1483(6) 0.7415(2) 0.2419(4) 0.0626(19) Uani 0.5 1 d G . P B 2
 F6D F -0.1258(6) 0.7405(2) 0.3460(4) 0.0535(14) Uani 0.5 1 d G . P B 2
 F5D F -0.3433(5) 0.7306(2) 0.2458(4) 0.0547(15) Uani 0.5 1 d G . P B 2
 C12A C 0.4650(3) 0.60538(14) 0.78915(14) 0.0470(9) Uani 1 1 d . . . . .
 H12A H 0.522623 0.603807 0.823832 0.070 Uiso 1 1 calc R U . . .
 H12B H 0.415306 0.580366 0.788709 0.070 Uiso 1 1 calc R U . . .
 H12C H 0.417535 0.630701 0.792744 0.070 Uiso 1 1 calc R U . . .
 C13A C 0.6012(3) 0.64661(13) 0.73213(16) 0.0488(9) Uani 1 1 d . . . . .
 H13A H 0.552766 0.671318 0.738356 0.073 Uiso 1 1 calc R U . . .
 H13B H 0.638251 0.649599 0.693753 0.073 Uiso 1 1 calc R U . . .
 H13C H 0.660896 0.644314 0.765794 0.073 Uiso 1 1 calc R U . . .
 C14A C 0.6035(4) 0.56820(14) 0.72751(17) 0.0562(10) Uani 1 1 d . . . . .
 H14A H 0.654736 0.566569 0.764761 0.084 Uiso 1 1 calc R U . . .
 H14B H 0.650152 0.569988 0.692220 0.084 Uiso 1 1 calc R U . . .
 H14C H 0.554664 0.542981 0.724062 0.084 Uiso 1 1 calc R U . . .
 P1A P 0.73310(5) 0.44671(2) 0.71489(2) 0.03135(18) Uani 1 1 d G . . . .
 F1A F 0.66158(10) 0.47134(4) 0.76300(4) 0.0467(5) Uani 1 1 d G . . . .
 F6A F 0.84470(8) 0.47419(4) 0.73579(6) 0.0688(7) Uani 1 1 d G . . . .
 F4A F 0.69532(11) 0.48098(3) 0.66449(4) 0.0509(5) Uani 1 1 d G . . . .
 F5A F 0.62107(8) 0.41914(4) 0.69510(6) 0.0495(5) Uani 1 1 d G . . . .
 F2A F 0.76940(11) 0.41229(3) 0.76553(4) 0.0492(5) Uani 1 1 d G . . . .
 F3A F 0.80410(10) 0.42140(4) 0.66719(4) 0.0626(7) Uani 1 1 d G . . . .
 C1TT C -0.1054(3) 0.59384(14) 0.25311(16) 0.0493(9) Uani 1 1 d . . . . .
 H1TA H -0.121324 0.595243 0.208910 0.074 Uiso 1 1 calc R U . . .
 H1TB H -0.024702 0.585469 0.262592 0.074 Uiso 1 1 calc R U . . .
 H1TC H -0.118799 0.621550 0.270903 0.074 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Co1A O2A 2.1066(18) . ?
 Co1A O1A 2.0157(18) . ?
 Co1A N2A 2.172(2) . ?
 Co1A N3A 2.287(2) . ?
 Co1A N1A 2.218(2) . ?
 Co1A N4A 2.117(2) . ?
 Co1B O2B 2.0751(18) . ?
 Co1B O1B 2.0320(18) . ?
 Co1B N3B 2.282(2) . ?
 Co1B N1B 2.239(2) . ?
 Co1B N2B 2.150(2) . ?
 Co1B N4B 2.119(2) . ?
 O2B C2B 1.284(3) . ?
 O2A C2A 1.279(3) . ?
 O1B C1B 1.286(3) . ?
 O1A C1A 1.291(3) . ?
 N2A C23A 1.356(3) . ?
 N2A C27A 1.349(3) . ?
 N3A C34A 1.346(4) . ?
 N3A C30A 1.352(3) . ?
 N1A C20A 1.340(3) . ?
 N1A C16A 1.352(3) . ?
 N3B C34B 1.344(3) . ?
 N3B C30B 1.358(3) . ?
 N1B C16B 1.347(4) . ?
 N1B C20B 1.351(3) . ?
 N2B C23B 1.357(3) . ?
 N2B C27B 1.355(3) . ?
 N4A C15A 1.480(3) . ?
 N4A C22A 1.486(3) . ?
 N4A C29A 1.476(3) . ?
 C1A C6A 1.410(3) . ?
 C1A C2A 1.467(3) . ?
 N4B C15B 1.478(3) . ?
 N4B C29B 1.480(3) . ?
 N4B C22B 1.480(3) . ?
 C6B H6B 0.9500 . ?
 C6B C1B 1.418(3) . ?
 C6B C5B 1.374(3) . ?
 C6A H6A 0.9500 . ?
 C6A C5A 1.373(3) . ?
 C1B C2B 1.461(3) . ?
 C2B C3B 1.442(3) . ?
 C5A C4A 1.439(3) . ?
 C5A C11A 1.532(3) . ?
 C3B C4B 1.366(4) . ?
 C3B C7B 1.534(3) . ?
 C5B C4B 1.441(3) . ?
 C5B C11B 1.522(3) . ?
 C23A C22A 1.508(4) . ?
 C23A C24A 1.382(4) . ?
 C2A C3A 1.446(3) . ?
 C3A C7A 1.536(3) . ?
 C3A C4A 1.377(4) . ?
 C34B C33B 1.398(4) . ?
 C34B C35B 1.504(4) . ?
 C34A C33A 1.396(4) . ?
 C34A C35A 1.503(4) . ?
 C4B H4B 0.9500 . ?
 C23B C22B 1.514(4) . ?
 C23B C24B 1.377(4) . ?
 C7A C9A 1.541(4) . ?
 C7A C8A 1.543(4) . ?
 C7A C10A 1.534(4) . ?
 C4A H4A 0.9500 . ?
 C27A C26A 1.395(4) . ?
 C27A C28A 1.497(4) . ?
 C20A C19A 1.401(4) . ?
 C20A C21A 1.499(4) . ?
 C16A C15A 1.508(4) . ?
 C16A C17A 1.390(4) . ?
 C15A H15A 0.9900 . ?
 C15A H15B 0.9900 . ?
 C11B C12B 1.531(3) . ?
 C11B C13B 1.536(4) . ?
 C11B C14B 1.526(4) . ?
 C30B C31B 1.383(4) . ?
 C30B C29B 1.502(4) . ?
 C7B C9B 1.550(4) . ?
 C7B C8B 1.529(4) . ?
 C7B C10B 1.538(4) . ?
 C27B C26B 1.391(4) . ?
 C27B C28B 1.504(4) . ?
 C33A H33A 0.9500 . ?
 C33A C32A 1.372(4) . ?
 C22A H22A 0.9900 . ?
 C22A H22B 0.9900 . ?
 C15B H15C 0.9900 . ?
 C15B H15D 0.9900 . ?
 C15B C16B 1.509(4) . ?
 C30A C31A 1.380(4) . ?
 C30A C29A 1.507(4) . ?
 C16B C17B 1.393(4) . ?
 C20B C21B 1.491(4) . ?
 C20B C19B 1.403(4) . ?
 C11A C12A 1.537(4) . ?
 C11A C13A 1.514(5) . ?
 C11A C14A 1.530(5) . ?
 C31B H31B 0.9500 . ?
 C31B C32B 1.383(4) . ?
 C29B H29C 0.9900 . ?
 C29B H29D 0.9900 . ?
 C26A H26A 0.9500 . ?
 C26A C25A 1.384(4) . ?
 C33B H33B 0.9500 . ?
 C33B C32B 1.374(4) . ?
 C17A H17A 0.9500 . ?
 C17A C18A 1.380(4) . ?
 C28A H28A 0.9800 . ?
 C28A H28B 0.9800 . ?
 C28A H28C 0.9800 . ?
 C19A H19A 0.9500 . ?
 C19A C18A 1.379(4) . ?
 C22B H22C 0.9900 . ?
 C22B H22D 0.9900 . ?
 C24A H24A 0.9500 . ?
 C24A C25A 1.386(4) . ?
 C9A H9AA 0.9800 . ?
 C9A H9AB 0.9800 . ?
 C9A H9AC 0.9800 . ?
 C25A H25A 0.9500 . ?
 C26B H26B 0.9500 . ?
 C26B C25B 1.377(5) . ?
 C18A H18A 0.9500 . ?
 C8A H8AA 0.9800 . ?
 C8A H8AB 0.9800 . ?
 C8A H8AC 0.9800 . ?
 C31A H31A 0.9500 . ?
 C31A C32A 1.402(4) . ?
 C32B H32B 0.9500 . ?
 C29A H29A 0.9900 . ?
 C29A H29B 0.9900 . ?
 C9B H9BA 0.9800 . ?
 C9B H9BB 0.9800 . ?
 C9B H9BC 0.9800 . ?
 C28B H28D 0.9800 . ?
 C28B H28E 0.9800 . ?
 C28B H28F 0.9800 . ?
 C24B H24B 0.9500 . ?
 C24B C25B 1.386(4) . ?
 C21A H21A 0.9800 . ?
 C21A H21B 0.9800 . ?
 C21A H21C 0.9800 . ?
 C35B H35D 0.9800 . ?
 C35B H35E 0.9800 . ?
 C35B H35F 0.9800 . ?
 C8B H8BA 0.9800 . ?
 C8B H8BB 0.9800 . ?
 C8B H8BC 0.9800 . ?
 C32A H32A 0.9500 . ?
 C10A H10A 0.9800 . ?
 C10A H10B 0.9800 . ?
 C10A H10C 0.9800 . ?
 C21B H21D 0.9800 . ?
 C21B H21E 0.9800 . ?
 C21B H21F 0.9800 . ?
 C18B H18B 0.9500 . ?
 C18B C17B 1.382(5) . ?
 C18B C19B 1.375(5) . ?
 C17B H17B 0.9500 . ?
 C19B H19B 0.9500 . ?
 C35A H35A 0.9800 . ?
 C35A H35B 0.9800 . ?
 C35A H35C 0.9800 . ?
 C10B H10D 0.9800 . ?
 C10B H10E 0.9800 . ?
 C10B H10F 0.9800 . ?
 C12B H12D 0.9800 . ?
 C12B H12E 0.9800 . ?
 C12B H12F 0.9800 . ?
 C25B H25B 0.9500 . ?
 C13B H13D 0.9800 . ?
 C13B H13E 0.9800 . ?
 C13B H13F 0.9800 . ?
 C14B H14D 0.9800 . ?
 C14B H14E 0.9800 . ?
 C14B H14F 0.9800 . ?
 C8T H8TA 0.9800 . ?
 C8T H8TB 0.9800 . ?
 C8T H8TC 0.9800 . ?
 C8T C9T 1.4926 . ?
 C9T C10T 1.3826 . ?
 C9T C14T 1.3650 . ?
 C10T H10T 0.9500 . ?
 C10T C11T 1.3626 . ?
 C11T H11T 0.9500 . ?
 C11T C12T 1.3617 . ?
 C12T H12T 0.9500 . ?
 C12T C13T 1.3709 . ?
 C13T H13T 0.9500 . ?
 C13T C14T 1.3625 . ?
 C14T H14T 0.9500 . ?
 C2T H2T 0.9500 . ?
 C2T C7T 1.400(4) . ?
 C2T C3T 1.397(4) . ?
 C7T H7T 0.9500 . ?
 C7T C6T 1.373(5) . ?
 C6T H6T 0.9500 . ?
 C6T C5T 1.370(5) . ?
 C5T H5T 0.9500 . ?
 C5T C4T 1.364(5) . ?
 C4T H4T 0.9500 . ?
 C4T C3T 1.416(5) . ?
 C3T C1TT 1.492(5) . ?
 P1B F6B 1.6159 . ?
 P1B F2B 1.6245 . ?
 P1B F5B 1.6106 . ?
 P1B F4B 1.6248 . ?
 P1B F1B 1.6352 . ?
 P1B F3B 1.6358 . ?
 P1D F3D 1.6303 . ?
 P1D F2D 1.6212 . ?
 P1D F1D 1.6297 . ?
 P1D F4D 1.6202 . ?
 P1D F6D 1.6228 . ?
 P1D F5D 1.6232 . ?
 C12A H12A 0.9800 . ?
 C12A H12B 0.9800 . ?
 C12A H12C 0.9800 . ?
 C13A H13A 0.9800 . ?
 C13A H13B 0.9800 . ?
 C13A H13C 0.9800 . ?
 C14A H14A 0.9800 . ?
 C14A H14B 0.9800 . ?
 C14A H14C 0.9800 . ?
 P1A F1A 1.5960 . ?
 P1A F6A 1.5996 . ?
 P1A F4A 1.5939 . ?
 P1A F5A 1.5996 . ?
 P1A F2A 1.5970 . ?
 P1A F3A 1.5971 . ?
 C1TT H1TA 0.9800 . ?
 C1TT H1TB 0.9800 . ?
 C1TT H1TC 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O2A Co1A N2A 169.78(8) . . ?
 O2A Co1A N3A 89.10(8) . . ?
 O2A Co1A N1A 96.73(8) . . ?
 O2A Co1A N4A 89.90(8) . . ?
 O1A Co1A O2A 78.72(7) . . ?
 O1A Co1A N2A 108.13(7) . . ?
 O1A Co1A N3A 101.55(8) . . ?
 O1A Co1A N1A 104.23(8) . . ?
 O1A Co1A N4A 168.58(8) . . ?
 N2A Co1A N3A 82.14(8) . . ?
 N2A Co1A N1A 89.02(8) . . ?
 N1A Co1A N3A 154.20(8) . . ?
 N4A Co1A N2A 83.04(8) . . ?
 N4A Co1A N3A 77.11(8) . . ?
 N4A Co1A N1A 77.79(8) . . ?
 O2B Co1B N3B 91.57(7) . . ?
 O2B Co1B N1B 92.11(8) . . ?
 O2B Co1B N2B 172.10(8) . . ?
 O2B Co1B N4B 89.09(8) . . ?
 O1B Co1B O2B 79.12(7) . . ?
 O1B Co1B N3B 100.71(8) . . ?
 O1B Co1B N1B 104.73(8) . . ?
 O1B Co1B N2B 108.21(8) . . ?
 O1B Co1B N4B 168.10(8) . . ?
 N1B Co1B N3B 154.53(8) . . ?
 N2B Co1B N3B 84.24(8) . . ?
 N2B Co1B N1B 88.86(8) . . ?
 N4B Co1B N3B 77.84(8) . . ?
 N4B Co1B N1B 77.04(8) . . ?
 N4B Co1B N2B 83.49(8) . . ?
 C2B O2B Co1B 113.38(15) . . ?
 C2A O2A Co1A 112.76(15) . . ?
 C1B O1B Co1B 113.83(15) . . ?
 C1A O1A Co1A 115.02(15) . . ?
 C23A N2A Co1A 109.87(16) . . ?
 C27A N2A Co1A 129.95(17) . . ?
 C27A N2A C23A 118.8(2) . . ?
 C34A N3A Co1A 130.98(17) . . ?
 C34A N3A C30A 118.2(2) . . ?
 C30A N3A Co1A 110.38(17) . . ?
 C20A N1A Co1A 130.75(18) . . ?
 C20A N1A C16A 118.2(2) . . ?
 C16A N1A Co1A 110.48(17) . . ?
 C34B N3B Co1B 131.39(17) . . ?
 C34B N3B C30B 117.9(2) . . ?
 C30B N3B Co1B 110.02(16) . . ?
 C16B N1B Co1B 110.76(17) . . ?
 C20B N1B Co1B 130.30(19) . . ?
 C20B N1B C16B 118.4(2) . . ?
 C23B N2B Co1B 110.30(16) . . ?
 C23B N2B C27B 118.9(2) . . ?
 C27B N2B Co1B 129.98(18) . . ?
 C15A N4A Co1A 105.48(16) . . ?
 C15A N4A C22A 111.2(2) . . ?
 C22A N4A Co1A 109.06(15) . . ?
 C29A N4A Co1A 108.02(16) . . ?
 C29A N4A C15A 110.6(2) . . ?
 C29A N4A C22A 112.2(2) . . ?
 O1A C1A C6A 122.7(2) . . ?
 O1A C1A C2A 116.9(2) . . ?
 C6A C1A C2A 120.5(2) . . ?
 C15B N4B Co1B 106.20(15) . . ?
 C15B N4B C29B 110.3(2) . . ?
 C15B N4B C22B 111.6(2) . . ?
 C29B N4B Co1B 107.85(15) . . ?
 C29B N4B C22B 111.6(2) . . ?
 C22B N4B Co1B 109.13(16) . . ?
 C1B C6B H6B 119.7 . . ?
 C5B C6B H6B 119.7 . . ?
 C5B C6B C1B 120.7(2) . . ?
 C1A C6A H6A 119.8 . . ?
 C5A C6A C1A 120.5(2) . . ?
 C5A C6A H6A 119.8 . . ?
 O1B C1B C6B 122.8(2) . . ?
 O1B C1B C2B 117.5(2) . . ?
 C6B C1B C2B 119.7(2) . . ?
 O2B C2B C1B 115.9(2) . . ?
 O2B C2B C3B 124.7(2) . . ?
 C3B C2B C1B 119.4(2) . . ?
 C6A C5A C4A 118.7(2) . . ?
 C6A C5A C11A 122.5(2) . . ?
 C4A C5A C11A 118.8(2) . . ?
 C2B C3B C7B 119.8(2) . . ?
 C4B C3B C2B 117.2(2) . . ?
 C4B C3B C7B 123.0(2) . . ?
 C6B C5B C4B 118.5(2) . . ?
 C6B C5B C11B 123.5(2) . . ?
 C4B C5B C11B 118.0(2) . . ?
 N2A C23A C22A 118.7(2) . . ?
 N2A C23A C24A 122.2(2) . . ?
 C24A C23A C22A 119.0(2) . . ?
 O2A C2A C1A 116.2(2) . . ?
 O2A C2A C3A 125.0(2) . . ?
 C3A C2A C1A 118.8(2) . . ?
 C2A C3A C7A 121.0(2) . . ?
 C4A C3A C2A 117.0(2) . . ?
 C4A C3A C7A 122.0(2) . . ?
 N3B C34B C33B 121.6(2) . . ?
 N3B C34B C35B 118.7(2) . . ?
 C33B C34B C35B 119.7(2) . . ?
 N3A C34A C33A 121.5(2) . . ?
 N3A C34A C35A 118.4(2) . . ?
 C33A C34A C35A 120.0(3) . . ?
 C3B C4B C5B 124.5(2) . . ?
 C3B C4B H4B 117.7 . . ?
 C5B C4B H4B 117.7 . . ?
 N2B C23B C22B 119.3(2) . . ?
 N2B C23B C24B 122.6(3) . . ?
 C24B C23B C22B 118.0(2) . . ?
 C3A C7A C9A 111.0(2) . . ?
 C3A C7A C8A 109.0(2) . . ?
 C8A C7A C9A 109.2(2) . . ?
 C10A C7A C3A 111.9(2) . . ?
 C10A C7A C9A 108.3(2) . . ?
 C10A C7A C8A 107.4(2) . . ?
 C5A C4A H4A 117.8 . . ?
 C3A C4A C5A 124.5(2) . . ?
 C3A C4A H4A 117.8 . . ?
 N2A C27A C26A 121.5(2) . . ?
 N2A C27A C28A 119.3(2) . . ?
 C26A C27A C28A 119.2(2) . . ?
 N1A C20A C19A 121.9(2) . . ?
 N1A C20A C21A 118.5(2) . . ?
 C19A C20A C21A 119.6(2) . . ?
 N1A C16A C15A 115.9(2) . . ?
 N1A C16A C17A 123.0(2) . . ?
 C17A C16A C15A 121.1(2) . . ?
 N4A C15A C16A 108.4(2) . . ?
 N4A C15A H15A 110.0 . . ?
 N4A C15A H15B 110.0 . . ?
 C16A C15A H15A 110.0 . . ?
 C16A C1