####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ck-2(cf3)2phn-4nh-qte-new_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2504268'
loop_
_audit_author_name
_audit_author_address
'Jiangtao Chan'
;Tsinghua University
China
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2025-07-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author_address    ?
_audit_contact_author_email      ?
_audit_contact_author_phone      ?
_publ_contact_author_id_orcid    ?
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        '4NH, 6N-QTE'
_chemical_formula_moiety         'C76 H50 F12 N6 O8, 1.5(C H Cl3), 0.5[]'
_chemical_formula_sum            'C77.50 H51.50 Cl4.50 F12 N6 O8'
_chemical_formula_weight         1582.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N F Cl'
_chemical_oxdiff_usercomment     'C H O N F Cl'
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'
Cl Cl 0.3639 0.7018 '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'

_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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   43.8664(7)
_cell_length_b                   27.2131(4)
_cell_length_c                   22.9748(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27426.0(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    14432
_cell_measurement_temperature    105(8)
_cell_measurement_theta_max      75.4160
_cell_measurement_theta_min      2.6990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.134a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             12912
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24960
_diffrn_reflns_point_group_measured_fraction_full 0.785
_diffrn_reflns_point_group_measured_fraction_max 0.738
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.183
_diffrn_reflns_theta_min         2.711
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -32.00   0.50    1.00    --  -49.80 -67.00  -6.00  166
  2  ω    -62.00 -31.00   0.50    4.50    -- -103.20  57.00 -74.00   62
  3  ω    -79.00 -54.00   0.50    4.50    -- -103.20  67.00 126.00   50
  4  ω   -164.00 -84.00   0.50    4.50    -- -103.20-109.00 -88.00  160
  5  ω   -173.00-147.00   0.50    4.50    -- -103.20 -57.00 143.00   52
  6  ω     31.00  58.00   0.50    4.50    --  103.20 -57.00 143.00   54
  7  ω     -8.00  23.00   0.50    1.00    --  -49.80  19.00 -90.00   62
  8  ω    -21.00   8.00   0.50    1.00    --   49.80 -19.00   0.00   58
  9  ω    -17.00  11.00   0.50    1.00    --   49.80 -19.00 150.00   56
 10  ω   -167.00 -98.00   0.50    4.50    -- -103.20 -45.00   0.00  138
 11  ω    111.00 136.00   0.50    4.50    --  103.20  61.00   0.00   50
 12  ω    142.00 173.00   0.50    4.50    --  103.20  61.00   0.00   62
 13  ω     47.00  72.00   0.50    4.50    --  103.20 -61.00 -90.00   50
 14  ω     39.00  73.00   0.50    4.50    --  103.20 -61.00 -60.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0195391000
_diffrn_orient_matrix_UB_12      0.0216186000
_diffrn_orient_matrix_UB_13      0.0495247000
_diffrn_orient_matrix_UB_21      -0.0135314000
_diffrn_orient_matrix_UB_22      0.0378202000
_diffrn_orient_matrix_UB_23      -0.0426049000
_diffrn_orient_matrix_UB_31      -0.0258680000
_diffrn_orient_matrix_UB_32      -0.0361660000
_diffrn_orient_matrix_UB_33      -0.0150014000
_diffrn_oxdiff_digest_hkl        
;
01fecd52b945186d57542369b0d50f6778fc1d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.508
_reflns_Friedel_fraction_full    0.567
_reflns_Friedel_fraction_max     0.511
_reflns_number_gt                9878
_reflns_number_total             10623
_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 1.171.43.134a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.134a 64-bit (release 09-08-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.134a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 3098 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.065(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         10623
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.078
_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)+(0.1300P)²+47.9630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl6-C78 = Cl6A-C78 = Cl4-C78 = Cl4A-C78 = Cl5-C78 = Cl5A-C78
 1.76 with sigma of 0.01
 Cl1-C77 = Cl2-C77 = Cl3-C77
 1.76 with sigma of 0.01
 Cl6A-Cl5A
 2.9 with sigma of 0.02
 Cl6A-Cl4A
 2.9 with sigma of 0.02
 Cl5A-Cl4A
 2.9 with sigma of 0.02
3. Rigid bond restraints
 Cl6A, Cl4A, C78
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C78 \\sim Cl4A \\sim Cl5A \\sim Cl6A \\sim Cl4 \\sim Cl5 \\sim Cl6: within 1.9A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.9A
Cl1 \\sim Cl2 \\sim Cl3 \\sim C77: within 1.9A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.9A
5. Others
 Fixed Sof: H78A(0.5) H78(0.5) Cl4A(0.5) Cl5A(0.5) Cl6A(0.5) Cl4(0.5) Cl5(0.5)
 Cl6(0.5) Cl1(0.5) Cl2(0.5) C77(0.5) H77(0.5)
 Fixed X: Cl3(0.5)
 Fixed Y: Cl3(0.5)
6.a Riding coordinates:
 C42(H42A,H42B)
6.b Ternary CH refined with riding coordinates:
 C78(H78A), C78(H78), C77(H77)
6.c Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,
 H57B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C73(H73A,H73B),
 C74(H74A,H74B), C75(H75A,H75B)
6.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), N4(H4), N6(H6), C2(H2), C9(H9), C13(H13), C20(H20), C47(H47),
 C49(H49), C51(H51), C65(H65), C67(H67), C69(H69)
6.e Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C58(H58A,H58B,H58C), C63(H63A,H63B,H63C), C76(H76A,H76B,
 H76C)
;
_atom_sites_solution_hydrogens   mixed
_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
F1 F 0.39938(8) 0.32045(16) 0.21235(15) 0.0533(8) Uani 1 1 d . . . . .
F2 F 0.44074(7) 0.35637(10) 0.23885(14) 0.0390(6) Uani 1 1 d . . . . .
F3 F 0.43965(8) 0.27808(11) 0.23120(16) 0.0476(8) Uani 1 1 d . . . . .
F4 F 0.32646(9) 0.2715(2) 0.3539(2) 0.0837(16) Uani 1 1 d . . . . .
F5 F 0.33215(9) 0.29981(17) 0.4392(3) 0.0863(18) Uani 1 1 d . . . . .
F6 F 0.34651(9) 0.22773(13) 0.4173(2) 0.0662(12) Uani 1 1 d . . . . .
F7 F 0.55956(8) 0.37741(11) 0.88152(14) 0.0437(7) Uani 1 1 d . . . . .
F8 F 0.57525(7) 0.30382(11) 0.89775(14) 0.0423(7) Uani 1 1 d . . . . .
F9 F 0.60725(8) 0.36397(15) 0.89754(15) 0.0539(9) Uani 1 1 d . . . . .
F10 F 0.67412(8) 0.30511(18) 0.7465(2) 0.0663(12) Uani 1 1 d . . . . .
F11 F 0.65169(8) 0.24956(11) 0.69722(19) 0.0505(8) Uani 1 1 d . . . . .
F12 F 0.66000(8) 0.31905(13) 0.65902(17) 0.0526(9) Uani 1 1 d . . . . .
O1 O 0.55785(7) 0.56197(11) 0.33231(16) 0.0316(7) Uani 1 1 d . . . . .
O2 O 0.60368(7) 0.52459(11) 0.33121(15) 0.0298(7) Uani 1 1 d . . . . .
O3 O 0.59987(8) 0.56742(11) 0.44562(16) 0.0339(7) Uani 1 1 d . . . . .
O4 O 0.64615(7) 0.53385(11) 0.45743(17) 0.0330(7) Uani 1 1 d . . . . .
O5 O 0.39095(8) 0.53850(12) 0.68047(17) 0.0345(7) Uani 1 1 d . . . . .
O6 O 0.34331(8) 0.51278(12) 0.66234(19) 0.0383(8) Uani 1 1 d . . . . .
O7 O 0.42198(8) 0.53045(13) 0.81013(18) 0.0400(8) Uani 1 1 d . . . . .
O8 O 0.37565(7) 0.49928(12) 0.79419(15) 0.0329(7) Uani 1 1 d . . . . .
N1 N 0.49859(9) 0.39103(13) 0.37769(18) 0.0288(8) Uani 1 1 d . . . . .
H1 H 0.482064 0.399672 0.358541 0.035 Uiso 1 1 calc R U . . .
N2 N 0.44725(8) 0.32758(12) 0.45818(17) 0.0258(7) Uani 1 1 d . . . . .
N3 N 0.39380(8) 0.36399(13) 0.54782(18) 0.0291(8) Uani 1 1 d . . . . .
H3 H 0.384722 0.371084 0.514709 0.035 Uiso 1 1 calc R U . . .
N4 N 0.48800(9) 0.37467(13) 0.75448(17) 0.0287(7) Uani 1 1 d . . . . .
H4 H 0.503411 0.384665 0.775952 0.034 Uiso 1 1 calc R U . . .
N5 N 0.54479(9) 0.33464(13) 0.66738(17) 0.0279(7) Uani 1 1 d . . . . .
N6 N 0.59507(8) 0.38850(13) 0.57968(18) 0.0283(7) Uani 1 1 d . . . . .
H6 H 0.603666 0.395933 0.613145 0.034 Uiso 1 1 calc R U . . .
C1 C 0.56414(10) 0.48104(16) 0.3743(2) 0.0272(8) Uani 1 1 d . . . . .
C2 C 0.53645(10) 0.46169(16) 0.3545(2) 0.0290(9) Uani 1 1 d . . . . .
H2 H 0.524313 0.479648 0.327678 0.035 Uiso 1 1 calc R U . . .
C3 C 0.52669(10) 0.41550(16) 0.3747(2) 0.0284(9) Uani 1 1 d . . . . .
C4 C 0.50066(10) 0.35070(15) 0.4157(2) 0.0269(8) Uani 1 1 d . . . . .
C5 C 0.47988(10) 0.32395(14) 0.4508(2) 0.0272(9) Uani 1 1 d . . . . .
C6 C 0.44076(10) 0.31330(15) 0.5166(2) 0.0284(9) Uani 1 1 d . . . . .
C7 C 0.41727(9) 0.32973(15) 0.5554(2) 0.0268(8) Uani 1 1 d . . . . .
C8 C 0.38727(10) 0.38495(16) 0.6018(2) 0.0286(9) Uani 1 1 d . . . . .
C9 C 0.37375(11) 0.42999(16) 0.6175(2) 0.0310(9) Uani 1 1 d . . . . .
H9 H 0.359727 0.445465 0.591903 0.037 Uiso 1 1 calc R U . . .
C10 C 0.38091(10) 0.45189(16) 0.6707(2) 0.0312(9) Uani 1 1 d . . . . .
C11 C 0.40198(11) 0.42996(16) 0.7116(2) 0.0308(9) Uani 1 1 d . . . . .
C12 C 0.41789(11) 0.45320(17) 0.7600(2) 0.0327(10) Uani 1 1 d . . . . .
C13 C 0.44539(11) 0.43624(17) 0.7807(2) 0.0323(9) Uani 1 1 d . . . . .
H13 H 0.455798 0.453828 0.810389 0.039 Uiso 1 1 calc R U . . .
C14 C 0.45817(11) 0.39251(17) 0.7577(2) 0.0311(9) Uani 1 1 d . . . . .
C15 C 0.48934(11) 0.33827(16) 0.7115(2) 0.0314(9) Uani 1 1 d . . . . .
C16 C 0.51321(10) 0.32011(16) 0.6748(2) 0.0283(9) Uani 1 1 d . . . . .
C17 C 0.55209(10) 0.32722(15) 0.6076(2) 0.0278(9) Uani 1 1 d . . . . .
C18 C 0.57385(10) 0.35076(15) 0.5705(2) 0.0271(8) Uani 1 1 d . . . . .
C19 C 0.60022(10) 0.41224(15) 0.5268(2) 0.0261(8) Uani 1 1 d . . . . .
C20 C 0.61279(10) 0.45798(16) 0.5109(2) 0.0282(9) Uani 1 1 d . . . . .
H20 H 0.626965 0.473819 0.535930 0.034 Uiso 1 1 calc R U . . .
C21 C 0.60444(9) 0.48002(16) 0.4584(2) 0.0280(9) Uani 1 1 d . . . . .
C22 C 0.58229(10) 0.45833(15) 0.4189(2) 0.0271(9) Uani 1 1 d . . . . .
C23 C 0.57359(10) 0.40956(15) 0.4327(2) 0.0254(8) Uani 1 1 d . . . . .
C24 C 0.54724(10) 0.38824(15) 0.4080(2) 0.0257(8) Uani 1 1 d . . . . .
C25 C 0.53211(10) 0.34740(15) 0.4325(2) 0.0269(8) Uani 1 1 d . . . . .
C26 C 0.54274(10) 0.32632(15) 0.4846(2) 0.0266(8) Uani 1 1 d . . . . .
C27 C 0.56859(10) 0.34766(15) 0.5105(2) 0.0274(9) Uani 1 1 d . . . . .
C28 C 0.58385(10) 0.38737(16) 0.4843(2) 0.0273(8) Uani 1 1 d . . . . .
C29 C 0.52160(10) 0.30236(14) 0.5204(2) 0.0276(9) Uani 1 1 d . . . . .
C30 C 0.49129(10) 0.30044(14) 0.5010(2) 0.0269(8) Uani 1 1 d . . . . .
C31 C 0.46714(10) 0.29474(14) 0.5415(2) 0.0262(8) Uani 1 1 d . . . . .
C32 C 0.47357(10) 0.29275(15) 0.6028(2) 0.0270(9) Uani 1 1 d . . . . .
C33 C 0.50403(10) 0.29845(14) 0.6225(2) 0.0264(8) Uani 1 1 d . . . . .
C34 C 0.52795(10) 0.30291(15) 0.5809(2) 0.0268(8) Uani 1 1 d . . . . .
C35 C 0.45027(10) 0.30818(15) 0.6402(2) 0.0282(9) Uani 1 1 d . . . . .
C36 C 0.42262(10) 0.32450(15) 0.6152(2) 0.0270(9) Uani 1 1 d . . . . .
C37 C 0.40449(10) 0.36076(16) 0.6440(2) 0.0281(9) Uani 1 1 d . . . . .
C38 C 0.41272(10) 0.38224(16) 0.6966(2) 0.0297(9) Uani 1 1 d . . . . .
C39 C 0.44001(10) 0.36437(16) 0.7218(2) 0.0288(9) Uani 1 1 d . . . . .
C40 C 0.45914(10) 0.32863(15) 0.6940(2) 0.0283(9) Uani 1 1 d . . . . .
C41 C 0.61595(11) 0.53137(16) 0.4518(2) 0.0290(9) Uani 1 1 d . . . . .
C42 C 0.65962(11) 0.58246(17) 0.4524(2) 0.0352(10) Uani 1 1 d . . . . .
H42A H 0.658107 0.598621 0.490910 0.042 Uiso 1 1 d R U . . .
H42B H 0.652555 0.598758 0.416319 0.042 Uiso 1 1 d R U . . .
C43 C 0.69370(12) 0.57608(18) 0.4511(3) 0.0387(11) Uani 1 1 d . . . . .
H43A H 0.703345 0.607842 0.441007 0.046 Uiso 1 1 calc R U . . .
H43B H 0.699109 0.552061 0.420442 0.046 Uiso 1 1 calc R U . . .
C44 C 0.70622(13) 0.5583(2) 0.5092(3) 0.0456(12) Uani 1 1 d . . . . .
H44A H 0.700242 0.581758 0.540155 0.055 Uiso 1 1 calc R U . . .
H44B H 0.697152 0.526002 0.518700 0.055 Uiso 1 1 calc R U . . .
C45 C 0.74050(15) 0.5537(2) 0.5082(3) 0.0520(14) Uani 1 1 d . . . . .
H45A H 0.746496 0.530192 0.477931 0.078 Uiso 1 1 calc R U . . .
H45B H 0.747695 0.542053 0.546117 0.078 Uiso 1 1 calc R U . . .
H45C H 0.749581 0.585822 0.499736 0.078 Uiso 1 1 calc R U . . .
C46 C 0.42630(10) 0.31856(15) 0.4125(2) 0.0291(9) Uani 1 1 d . . . . .
C47 C 0.43460(10) 0.32252(15) 0.3543(2) 0.0292(9) Uani 1 1 d . . . . .
H47 H 0.454765 0.332199 0.344491 0.035 Uiso 1 1 calc R U . . .
C48 C 0.41369(11) 0.31247(15) 0.3102(2) 0.0316(9) Uani 1 1 d . . . . .
C49 C 0.38422(11) 0.29732(16) 0.3243(2) 0.0332(10) Uani 1 1 d . . . . .
H49 H 0.369849 0.290272 0.294546 0.040 Uiso 1 1 calc R U . . .
C50 C 0.37627(11) 0.29275(16) 0.3820(2) 0.0333(10) Uani 1 1 d . . . . .
C51 C 0.39649(10) 0.30294(15) 0.4261(2) 0.0302(9) Uani 1 1 d . . . . .
H51 H 0.390407 0.299470 0.465587 0.036 Uiso 1 1 calc R U . . .
C52 C 0.42335(11) 0.31731(17) 0.2482(2) 0.0340(10) Uani 1 1 d . . . . .
C53 C 0.34544(12) 0.27346(17) 0.3985(2) 0.0356(10) Uani 1 1 d . . . . .
C54 C 0.37255(11) 0.50523(16) 0.6731(2) 0.0300(9) Uani 1 1 d . . . . .
C55 C 0.33351(13) 0.56395(18) 0.6575(3) 0.0446(13) Uani 1 1 d . . . . .
H55A H 0.339302 0.577255 0.618927 0.054 Uiso 1 1 calc R U . . .
H55B H 0.343552 0.584037 0.687858 0.054 Uiso 1 1 calc R U . . .
C56 C 0.29977(14) 0.5661(2) 0.6648(3) 0.0482(13) Uani 1 1 d . . . . .
H56A H 0.293286 0.600941 0.663762 0.058 Uiso 1 1 calc R U . . .
H56B H 0.294465 0.552846 0.703592 0.058 Uiso 1 1 calc R U . . .
C57 C 0.28218(13) 0.5382(2) 0.6194(3) 0.0481(13) Uani 1 1 d . . . . .
H57A H 0.286918 0.502764 0.622863 0.058 Uiso 1 1 calc R U . . .
H57B H 0.288685 0.549231 0.580271 0.058 Uiso 1 1 calc R U . . .
C58 C 0.24796(13) 0.5456(2) 0.6255(3) 0.0511(14) Uani 1 1 d . . . . .
H58A H 0.237393 0.527582 0.594603 0.077 Uiso 1 1 calc R U . . .
H58B H 0.243172 0.580678 0.622441 0.077 Uiso 1 1 calc R U . . .
H58C H 0.241256 0.533296 0.663536 0.077 Uiso 1 1 calc R U . . .
C59 C 0.40605(11) 0.49808(18) 0.7896(2) 0.0339(10) Uani 1 1 d . . . . .
C60 C 0.36362(12) 0.54574(17) 0.8159(2) 0.0354(10) Uani 1 1 d . . . . .
H60A H 0.368539 0.572631 0.788480 0.042 Uiso 1 1 calc R U . . .
H60B H 0.372850 0.553617 0.854148 0.042 Uiso 1 1 calc R U . . .
C61 C 0.32956(11) 0.54060(17) 0.8220(2) 0.0338(10) Uani 1 1 d . . . . .
H61A H 0.324945 0.519040 0.855578 0.041 Uiso 1 1 calc R U . . .
H61B H 0.321242 0.524813 0.786583 0.041 Uiso 1 1 calc R U . . .
C62 C 0.31408(12) 0.59029(18) 0.8309(3) 0.0402(11) Uani 1 1 d . . . . .
H62A H 0.323559 0.607192 0.864458 0.048 Uiso 1 1 calc R U . . .
H62B H 0.317385 0.610904 0.795932 0.048 Uiso 1 1 calc R U . . .
C63 C 0.28009(13) 0.5851(2) 0.8416(3) 0.0471(13) Uani 1 1 d . . . . .
H63A H 0.270651 0.567955 0.808775 0.071 Uiso 1 1 calc R U . . .
H63B H 0.270954 0.617832 0.845672 0.071 Uiso 1 1 calc R U . . .
H63C H 0.276716 0.566325 0.877435 0.071 Uiso 1 1 calc R U . . .
C64 C 0.56842(10) 0.33171(15) 0.7092(2) 0.0279(8) Uani 1 1 d . . . . .
C65 C 0.56342(11) 0.34152(16) 0.7678(2) 0.0310(9) Uani 1 1 d . . . . .
H65 H 0.543665 0.350360 0.781156 0.037 Uiso 1 1 calc R U . . .
C66 C 0.58777(11) 0.33826(16) 0.8070(2) 0.0309(9) Uani 1 1 d . . . . .
C67 C 0.61684(11) 0.32476(17) 0.7890(2) 0.0342(10) Uani 1 1 d . . . . .
H67 H 0.633153 0.322295 0.816052 0.041 Uiso 1 1 calc R U . . .
C68 C 0.62133(11) 0.31504(16) 0.7305(2) 0.0317(9) Uani 1 1 d . . . . .
C69 C 0.59760(11) 0.31765(16) 0.6913(2) 0.0296(9) Uani 1 1 d . . . . .
H69 H 0.601127 0.309780 0.651595 0.036 Uiso 1 1 calc R U . . .
C70 C 0.58247(12) 0.34636(19) 0.8703(2) 0.0382(11) Uani 1 1 d . . . . .
C71 C 0.65170(11) 0.29754(17) 0.7093(2) 0.0343(10) Uani 1 1 d . . . . .
C72 C 0.57420(10) 0.52726(16) 0.3445(2) 0.0272(8) Uani 1 1 d . . . . .
C73 C 0.61767(10) 0.56883(16) 0.3077(2) 0.0307(9) Uani 1 1 d . . . . .
H73A H 0.615278 0.596475 0.335308 0.037 Uiso 1 1 calc R U . . .
H73B H 0.607844 0.577973 0.270426 0.037 Uiso 1 1 calc R U . . .
C74 C 0.65102(10) 0.55799(16) 0.2981(2) 0.0312(9) Uani 1 1 d . . . . .
H74A H 0.653195 0.536128 0.263891 0.037 Uiso 1 1 calc R U . . .
H74B H 0.659128 0.540335 0.332433 0.037 Uiso 1 1 calc R U . . .
C75 C 0.66977(12) 0.60439(19) 0.2882(2) 0.0365(10) Uani 1 1 d . . . . .
H75A H 0.661829 0.621786 0.253498 0.044 Uiso 1 1 calc R U . . .
H75B H 0.667338 0.626450 0.322117 0.044 Uiso 1 1 calc R U . . .
C76 C 0.70323(13) 0.5938(2) 0.2794(3) 0.0475(13) Uani 1 1 d . . . . .
H76A H 0.705994 0.574962 0.243396 0.071 Uiso 1 1 calc R U . . .
H76B H 0.710922 0.574634 0.312413 0.071 Uiso 1 1 calc R U . . .
H76C H 0.714482 0.624782 0.276671 0.071 Uiso 1 1 calc R U . . .
C78 C 0.5195(4) 0.5363(5) 0.5440(8) 0.281(7) Uani 1 1 d D U . . .
H78A H 0.508317 0.506299 0.557161 0.337 Uiso 0.5 1 calc R U P A -1
H78 H 0.497136 0.540178 0.537058 0.337 Uiso 0.5 1 calc R U P B -2
Cl4A Cl 0.5274(5) 0.4738(5) 0.5567(13) 0.320(9) Uani 0.5 1 d D U P C -2
Cl5A Cl 0.5395(6) 0.5555(9) 0.4801(10) 0.318(9) Uani 0.5 1 d D U P C -2
Cl6A Cl 0.5314(4) 0.5815(5) 0.5899(9) 0.267(6) Uani 0.5 1 d D U P C -2
Cl4 Cl 0.5522(3) 0.5370(6) 0.5904(9) 0.231(6) Uani 0.5 1 d D U P C -1
Cl5 Cl 0.5241(5) 0.5259(8) 0.4701(9) 0.285(8) Uani 0.5 1 d D U P C -1
Cl6 Cl 0.4958(3) 0.5844(3) 0.5680(7) 0.201(5) Uani 0.5 1 d D U P C -1
Cl1 Cl 0.5101(4) 0.5472(6) 0.2071(10) 0.201(7) Uani 0.5 1 d D U P D -1
Cl2 Cl 0.48044(10) 0.45677(19) 0.2149(3) 0.0600(10) Uani 0.5 1 d D U P D -1
Cl3 Cl 0.500000 0.500000 0.1038(2) 0.162(3) Uani 0.5 1 d DS U P D -1
C77 C 0.5090(3) 0.4877(6) 0.1764(5) 0.100(7) Uani 0.5 1 d D U P D -1
H77 H 0.529108 0.470671 0.180051 0.121 Uiso 0.5 1 calc R U P D -1


_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
F1 C52 1.338(6) . ?
F2 C52 1.326(6) . ?
F3 C52 1.343(6) . ?
F4 C53 1.322(7) . ?
F5 C53 1.314(7) . ?
F6 C53 1.318(6) . ?
F7 C70 1.338(6) . ?
F8 C70 1.356(6) . ?
F9 C70 1.343(6) . ?
F10 C71 1.319(6) . ?
F11 C71 1.335(6) . ?
F12 C71 1.346(6) . ?
O1 C72 1.218(6) . ?
O2 C72 1.331(6) . ?
O2 C73 1.456(5) . ?
O3 C41 1.217(6) . ?
O4 C41 1.333(6) . ?
O4 C42 1.454(5) . ?
O5 C54 1.225(6) . ?
O6 C54 1.322(6) . ?
O6 C55 1.462(6) . ?
O7 C59 1.219(6) . ?
O8 C59 1.338(6) . ?
O8 C60 1.458(5) . ?
N1 H1 0.8800 . ?
N1 C3 1.403(6) . ?
N1 C4 1.406(6) . ?
N2 C5 1.445(6) . ?
N2 C6 1.425(6) . ?
N2 C46 1.416(6) . ?
N3 H3 0.8800 . ?
N3 C7 1.400(6) . ?
N3 C8 1.395(6) . ?
N4 H4 0.8800 . ?
N4 C14 1.398(6) . ?
N4 C15 1.400(6) . ?
N5 C16 1.451(6) . ?
N5 C17 1.425(6) . ?
N5 C64 1.416(6) . ?
N6 H6 0.8800 . ?
N6 C18 1.402(6) . ?
N6 C19 1.394(6) . ?
C1 C2 1.400(6) . ?
C1 C22 1.437(6) . ?
C1 C72 1.499(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.407(6) . ?
C3 C24 1.396(6) . ?
C4 C5 1.417(6) . ?
C4 C25 1.436(6) . ?
C5 C30 1.412(6) . ?
C6 C7 1.434(6) . ?
C6 C31 1.387(7) . ?
C7 C36 1.402(7) . ?
C8 C9 1.409(6) . ?
C8 C37 1.394(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(7) . ?
C10 C11 1.447(7) . ?
C10 C54 1.498(6) . ?
C11 C12 1.458(7) . ?
C11 C38 1.423(6) . ?
C12 C13 1.376(7) . ?
C12 C59 1.491(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.418(7) . ?
C14 C39 1.378(7) . ?
C15 C16 1.432(7) . ?
C15 C40 1.409(7) . ?
C16 C33 1.398(7) . ?
C17 C18 1.431(6) . ?
C17 C34 1.391(6) . ?
C18 C27 1.399(7) . ?
C19 C20 1.410(6) . ?
C19 C28 1.389(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(7) . ?
C21 C22 1.456(6) . ?
C21 C41 1.494(6) . ?
C22 C23 1.417(6) . ?
C23 C24 1.413(6) . ?
C23 C28 1.404(6) . ?
C24 C25 1.412(6) . ?
C25 C26 1.407(7) . ?
C26 C27 1.406(6) . ?
C26 C29 1.400(7) . ?
C27 C28 1.407(6) . ?
C29 C30 1.403(6) . ?
C29 C34 1.417(7) . ?
C30 C31 1.418(6) . ?
C31 C32 1.437(7) . ?
C32 C33 1.419(6) . ?
C32 C35 1.400(6) . ?
C33 C34 1.424(6) . ?
C35 C36 1.414(7) . ?
C35 C40 1.411(7) . ?
C36 C37 1.430(6) . ?
C37 C38 1.390(7) . ?
C38 C39 1.416(7) . ?
C39 C40 1.435(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.505(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.522(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.509(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.390(7) . ?
C46 C51 1.410(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(7) . ?
C48 C49 1.395(7) . ?
C48 C52 1.493(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.377(8) . ?
C50 C51 1.375(7) . ?
C50 C53 1.500(7) . ?
C51 H51 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.491(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.502(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.521(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.507(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.527(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.518(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.391(7) . ?
C64 C69 1.398(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.400(7) . ?
C66 C67 1.390(8) . ?
C66 C70 1.488(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.384(8) . ?
C68 C69 1.378(7) . ?
C68 C71 1.496(7) . ?
C69 H69 0.9500 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.508(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.524(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.509(8) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C78 H78A 1.0000 . ?
C78 H78 1.0000 . ?
C78 Cl4A 1.761(11) . ?
C78 Cl5A 1.787(12) . ?
C78 Cl6A 1.703(12) . ?
C78 Cl4 1.785(12) . ?
C78 Cl5 1.732(13) . ?
C78 Cl6 1.760(11) . ?
Cl1 C77 1.766(12) . ?
Cl2 C77 1.749(10) . ?
Cl3 C77 1.748(12) . ?
C77 H77 1.0000 . ?

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
C72 O2 C73 116.7(3) . . ?
C41 O4 C42 116.3(4) . . ?
C54 O6 C55 116.6(4) . . ?
C59 O8 C60 114.1(4) . . ?
C3 N1 H1 124.9 . . ?
C3 N1 C4 110.1(4) . . ?
C4 N1 H1 124.9 . . ?
C6 N2 C5 106.9(4) . . ?
C46 N2 C5 122.9(4) . . ?
C46 N2 C6 121.3(4) . . ?
C7 N3 H3 125.9 . . ?
C8 N3 H3 125.9 . . ?
C8 N3 C7 108.3(4) . . ?
C14 N4 H4 125.6 . . ?
C14 N4 C15 108.8(4) . . ?
C15 N4 H4 125.6 . . ?
C17 N5 C16 106.9(4) . . ?
C64 N5 C16 127.1(4) . . ?
C64 N5 C17 118.8(4) . . ?
C18 N6 H6 125.8 . . ?
C19 N6 H6 125.8 . . ?
C19 N6 C18 108.4(4) . . ?
C2 C1 C22 123.4(4) . . ?
C2 C1 C72 115.0(4) . . ?
C22 C1 C72 121.6(4) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
N1 C3 C2 135.1(4) . . ?
C24 C3 N1 106.8(4) . . ?
C24 C3 C2 117.3(4) . . ?
N1 C4 C5 135.4(4) . . ?
N1 C4 C25 106.2(4) . . ?
C5 C4 C25 115.7(4) . . ?
C4 C5 N2 132.0(4) . . ?
C30 C5 N2 106.6(4) . . ?
C30 C5 C4 118.0(4) . . ?
N2 C6 C7 130.1(4) . . ?
C31 C6 N2 108.8(4) . . ?
C31 C6 C7 117.1(4) . . ?
N3 C7 C6 131.2(4) . . ?
N3 C7 C36 108.2(4) . . ?
C36 C7 C6 117.2(4) . . ?
N3 C8 C9 132.1(4) . . ?
C37 C8 N3 108.3(4) . . ?
C37 C8 C9 117.4(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 122.4(4) . . ?
C9 C10 C54 113.1(4) . . ?
C11 C10 C54 122.1(4) . . ?
C10 C11 C12 128.5(4) . . ?
C38 C11 C10 115.5(4) . . ?
C38 C11 C12 114.9(4) . . ?
C11 C12 C59 122.4(4) . . ?
C13 C12 C11 122.5(4) . . ?
C13 C12 C59 115.0(5) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(5) . . ?
C14 C13 H13 120.0 . . ?
N4 C14 C13 133.0(4) . . ?
C39 C14 N4 108.4(4) . . ?
C39 C14 C13 117.4(4) . . ?
N4 C15 C16 133.6(4) . . ?
N4 C15 C40 107.0(4) . . ?
C40 C15 C16 117.1(4) . . ?
C15 C16 N5 132.4(4) . . ?
C33 C16 N5 106.8(4) . . ?
C33 C16 C15 116.1(4) . . ?
N5 C17 C18 131.4(4) . . ?
C34 C17 N5 108.7(4) . . ?
C34 C17 C18 117.3(4) . . ?
N6 C18 C17 132.9(4) . . ?
C27 C18 N6 107.6(4) . . ?
C27 C18 C17 116.7(4) . . ?
N6 C19 C20 134.3(4) . . ?
C28 C19 N6 107.6(4) . . ?
C28 C19 C20 116.7(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 122.7(4) . . ?
C20 C21 C41 113.7(4) . . ?
C22 C21 C41 122.8(4) . . ?
C1 C22 C21 129.9(4) . . ?
C23 C22 C1 114.4(4) . . ?
C23 C22 C21 114.8(4) . . ?
C24 C23 C22 121.0(4) . . ?
C28 C23 C22 120.4(4) . . ?
C28 C23 C24 115.1(4) . . ?
C3 C24 C23 122.1(4) . . ?
C3 C24 C25 109.5(4) . . ?
C25 C24 C23 123.2(4) . . ?
C24 C25 C4 107.1(4) . . ?
C26 C25 C4 125.0(4) . . ?
C26 C25 C24 120.3(4) . . ?
C27 C26 C25 117.3(4) . . ?
C29 C26 C25 118.0(4) . . ?
C29 C26 C27 118.6(4) . . ?
C18 C27 C26 125.0(4) . . ?
C18 C27 C28 107.3(4) . . ?
C26 C27 C28 121.3(4) . . ?
C19 C28 C23 123.4(4) . . ?
C19 C28 C27 108.6(4) . . ?
C23 C28 C27 122.7(4) . . ?
C26 C29 C30 117.3(4) . . ?
C26 C29 C34 116.1(4) . . ?
C30 C29 C34 119.9(4) . . ?
C5 C30 C31 108.7(4) . . ?
C29 C30 C5 125.4(4) . . ?
C29 C30 C31 120.2(4) . . ?
C6 C31 C30 108.2(4) . . ?
C6 C31 C32 125.6(4) . . ?
C30 C31 C32 120.0(4) . . ?
C33 C32 C31 119.6(4) . . ?
C35 C32 C31 116.6(4) . . ?
C35 C32 C33 117.3(4) . . ?
C16 C33 C32 126.3(4) . . ?
C16 C33 C34 109.2(4) . . ?
C32 C33 C34 119.3(4) . . ?
C17 C34 C29 125.9(4) . . ?
C17 C34 C33 107.8(4) . . ?
C29 C34 C33 120.8(4) . . ?
C32 C35 C36 118.1(4) . . ?
C32 C35 C40 117.1(4) . . ?
C40 C35 C36 118.0(4) . . ?
C7 C36 C35 125.1(4) . . ?
C7 C36 C37 106.9(4) . . ?
C35 C36 C37 120.4(4) . . ?
C8 C37 C36 107.8(4) . . ?
C38 C37 C8 123.2(4) . . ?
C38 C37 C36 123.2(4) . . ?
C37 C38 C11 120.5(4) . . ?
C37 C38 C39 115.5(4) . . ?
C39 C38 C11 119.6(4) . . ?
C14 C39 C38 122.9(4) . . ?
C14 C39 C40 107.7(4) . . ?
C38 C39 C40 123.0(5) . . ?
C15 C40 C35 125.6(4) . . ?
C15 C40 C39 107.3(4) . . ?
C35 C40 C39 119.8(4) . . ?
O3 C41 O4 123.1(4) . . ?
O3 C41 C21 124.8(4) . . ?
O4 C41 C21 111.9(4) . . ?
O4 C42 H42A 107.8 . . ?
O4 C42 H42B 110.3 . . ?
O4 C42 C43 107.5(4) . . ?
H42A C42 H42B 121.9 . . ?
C43 C42 H42A 97.8 . . ?
C43 C42 H42B 110.2 . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C42 C43 C44 112.2(5) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 C43 111.8(5) . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N2 121.9(4) . . ?
C47 C46 C51 118.6(4) . . ?
C51 C46 N2 119.4(4) . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.8(4) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C49 119.9(5) . . ?
C47 C48 C52 119.3(4) . . ?
C49 C48 C52 120.8(4) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 C48 119.1(5) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 C53 120.3(5) . . ?
C51 C50 C49 121.9(5) . . ?
C51 C50 C53 117.8(5) . . ?
C46 C51 H51 120.1 . . ?
C50 C51 C46 119.7(5) . . ?
C50 C51 H51 120.1 . . ?
F1 C52 F3 106.9(4) . . ?
F1 C52 C48 111.7(4) . . ?
F2 C52 F1 107.5(4) . . ?
F2 C52 F3 106.5(4) . . ?
F2 C52 C48 112.9(4) . . ?
F3 C52 C48 111.0(4) . . ?
F4 C53 C50 112.7(5) . . ?
F5 C53 F4 107.1(5) . . ?
F5 C53 F6 107.4(5) . . ?
F5 C53 C50 112.9(4) . . ?
F6 C53 F4 103.7(5) . . ?
F6 C53 C50 112.4(4) . . ?
O5 C54 O6 123.4(4) . . ?
O5 C54 C10 124.1(4) . . ?
O6 C54 C10 112.4(4) . . ?
O6 C55 H55A 109.9 . . ?
O6 C55 H55B 109.9 . . ?
O6 C55 C56 108.7(4) . . ?
H55A C55 H55B 108.3 . . ?
C56 C55 H55A 109.9 . . ?
C56 C55 H55B 109.9 . . ?
C55 C56 H56A 108.7 . . ?
C55 C56 H56B 108.7 . . ?
C55 C56 C57 114.3(5) . . ?
H56A C56 H56B 107.6 . . ?
C57 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
C56 C57 H57A 109.2 . . ?
C56 C57 H57B 109.2 . . ?
C56 C57 C58 112.1(6) . . ?
H57A C57 H57B 107.9 . . ?
C58 C57 H57A 109.2 . . ?
C58 C57 H57B 109.2 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O7 C59 O8 121.5(4) . . ?
O7 C59 C12 124.6(4) . . ?
O8 C59 C12 113.8(4) . . ?
O8 C60 H60A 110.1 . . ?
O8 C60 H60B 110.1 . . ?
O8 C60 C61 108.0(4) . . ?
H60A C60 H60B 108.4 . . ?
C61 C60 H60A 110.1 . . ?
C61 C60 H60B 110.1 . . ?
C60 C61 H61A 109.3 . . ?
C60 C61 H61B 109.3 . . ?
C60 C61 C62 111.8(4) . . ?
H61A C61 H61B 107.9 . . ?
C62 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C61 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C63 C62 C61 112.2(4) . . ?
C63 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 N5 122.1(4) . . ?
C65 C64 C69 118.8(4) . . ?
C69 C64 N5 119.1(4) . . ?
C64 C65 H65 120.3 . . ?
C64 C65 C66 119.4(5) . . ?
C66 C65 H65 120.3 . . ?
C65 C66 C70 120.0(5) . . ?
C67 C66 C65 121.7(5) . . ?
C67 C66 C70 118.2(4) . . ?
C66 C67 H67 121.0 . . ?
C68 C67 C66 118.0(5) . . ?
C68 C67 H67 121.0 . . ?
C67 C68 C71 120.2(4) . . ?
C69 C68 C67 121.1(5) . . ?
C69 C68 C71 118.5(5) . . ?
C64 C69 H69 119.5 . . ?
C68 C69 C64 120.9(5) . . ?
C68 C69 H69 119.5 . . ?
F7 C70 F8 105.9(4) . . ?
F7 C70 F9 107.0(4) . . ?
F7 C70 C66 113.5(4) . . ?
F8 C70 C66 111.4(4) . . ?
F9 C70 F8 106.1(4) . . ?
F9 C70 C66 112.5(4) . . ?
F10 C71 F11 106.7(4) . . ?
F10 C71 F12 106.6(4) . . ?
F10 C71 C68 113.8(4) . . ?
F11 C71 F12 104.3(4) . . ?
F11 C71 C68 112.2(4) . . ?
F12 C71 C68 112.4(4) . . ?
O1 C72 O2 124.2(4) . . ?
O1 C72 C1 125.6(4) . . ?
O2 C72 C1 110.2(4) . . ?
O2 C73 H73A 110.2 . . ?
O2 C73 H73B 110.2 . . ?
O2 C73 C74 107.5(3) . . ?
H73A C73 H73B 108.5 . . ?
C74 C73 H73A 110.2 . . ?
C74 C73 H73B 110.2 . . ?
C73 C74 H74A 109.1 . . ?
C73 C74 H74B 109.1 . . ?
C73 C74 C75 112.5(4) . . ?
H74A C74 H74B 107.8 . . ?
C75 C74 H74A 109.1 . . ?
C75 C74 H74B 109.1 . . ?
C74 C75 H75A 109.1 . . ?
C74 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
C76 C75 C74 112.7(4) . . ?
C76 C75 H75A 109.1 . . ?
C76 C75 H75B 109.1 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Cl4A C78 H78 108.8 . . ?
Cl4A C78 Cl5A 108.7(11) . . ?
Cl5A C78 H78 108.8 . . ?
Cl6A C78 H78 108.8 . . ?
Cl6A C78 Cl4A 122.4(12) . . ?
Cl6A C78 Cl5A 98.5(12) . . ?
Cl4 C78 H78A 102.8 . . ?
Cl5 C78 H78A 102.8 . . ?
Cl5 C78 Cl4 119.6(15) . . ?
Cl5 C78 Cl6 119.7(13) . . ?
Cl6 C78 H78A 102.8 . . ?
Cl6 C78 Cl4 106.2(12) . . ?
Cl1 C77 H77 111.6 . . ?
Cl2 C77 Cl1 105.0(8) . . ?
Cl2 C77 H77 111.6 . . ?
Cl3 C77 Cl1 102.2(11) . . ?
Cl3 C77 Cl2 114.4(8) . . ?
Cl3 C77 H77 111.6 . . ?

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
O2 C73 C74 C75 -165.5(4) . . . . ?
O4 C42 C43 C44 -68.4(5) . . . . ?
O6 C55 C56 C57 -61.7(7) . . . . ?
O8 C60 C61 C62 -166.8(4) . . . . ?
N1 C3 C24 C23 -156.0(4) . . . . ?
N1 C3 C24 C25 -1.0(5) . . . . ?
N1 C4 C5 N2 3.3(9) . . . . ?
N1 C4 C5 C30 -152.7(5) . . . . ?
N1 C4 C25 C24 4.9(5) . . . . ?
N1 C4 C25 C26 154.3(4) . . . . ?
N2 C5 C30 C29 -159.8(4) . . . . ?
N2 C5 C30 C31 -6.5(4) . . . . ?
N2 C6 C7 N3 0.5(8) . . . . ?
N2 C6 C7 C36 -156.2(4) . . . . ?
N2 C6 C31 C30 4.5(5) . . . . ?
N2 C6 C31 C32 156.5(4) . . . . ?
N2 C46 C47 C48 178.7(4) . . . . ?
N2 C46 C51 C50 -178.2(4) . . . . ?
N3 C7 C36 C35 -156.2(4) . . . . ?
N3 C7 C36 C37 -7.0(5) . . . . ?
N3 C8 C9 C10 -152.7(5) . . . . ?
N3 C8 C37 C36 1.2(5) . . . . ?
N3 C8 C37 C38 154.9(4) . . . . ?
N4 C14 C39 C38 -154.2(4) . . . . ?
N4 C14 C39 C40 -1.6(5) . . . . ?
N4 C15 C16 N5 -3.1(9) . . . . ?
N4 C15 C16 C33 -155.0(5) . . . . ?
N4 C15 C40 C35 157.0(4) . . . . ?
N4 C15 C40 C39 7.4(5) . . . . ?
N5 C16 C33 C32 -158.9(4) . . . . ?
N5 C16 C33 C34 -5.1(5) . . . . ?
N5 C17 C18 N6 -0.1(8) . . . . ?
N5 C17 C18 C27 -158.4(4) . . . . ?
N5 C17 C34 C29 158.6(4) . . . . ?
N5 C17 C34 C33 4.9(5) . . . . ?
N5 C64 C65 C66 -179.7(4) . . . . ?
N5 C64 C69 C68 179.0(4) . . . . ?
N6 C18 C27 C26 -158.9(4) . . . . ?
N6 C18 C27 C28 -6.9(5) . . . . ?
N6 C19 C20 C21 -154.6(5) . . . . ?
N6 C19 C28 C23 154.1(4) . . . . ?
N6 C19 C28 C27 -0.5(5) . . . . ?
C1 C2 C3 N1 159.7(5) . . . . ?
C1 C2 C3 C24 -8.1(7) . . . . ?
C1 C22 C23 C24 -6.1(6) . . . . ?
C1 C22 C23 C28 -164.0(4) . . . . ?
C2 C1 C22 C21 -155.1(5) . . . . ?
C2 C1 C22 C23 13.0(6) . . . . ?
C2 C1 C72 O1 42.9(7) . . . . ?
C2 C1 C72 O2 -135.2(4) . . . . ?
C2 C3 C24 C23 15.1(6) . . . . ?
C2 C3 C24 C25 170.1(4) . . . . ?
C3 N1 C4 C5 153.9(5) . . . . ?
C3 N1 C4 C25 -5.6(5) . . . . ?
C3 C24 C25 C4 -2.5(5) . . . . ?
C3 C24 C25 C26 -153.5(4) . . . . ?
C4 N1 C3 C2 -164.6(5) . . . . ?
C4 N1 C3 C24 4.2(5) . . . . ?
C4 C5 C30 C29 1.9(6) . . . . ?
C4 C5 C30 C31 155.1(4) . . . . ?
C4 C25 C26 C27 -145.5(4) . . . . ?
C4 C25 C26 C29 6.7(6) . . . . ?
C5 N2 C6 C7 147.8(4) . . . . ?
C5 N2 C6 C31 -8.4(4) . . . . ?
C5 N2 C46 C47 -23.0(6) . . . . ?
C5 N2 C46 C51 154.0(4) . . . . ?
C5 C4 C25 C24 -159.3(4) . . . . ?
C5 C4 C25 C26 -9.9(6) . . . . ?
C5 C30 C31 C6 1.4(5) . . . . ?
C5 C30 C31 C32 -152.5(4) . . . . ?
C6 N2 C5 C4 -148.9(5) . . . . ?
C6 N2 C5 C30 9.1(4) . . . . ?
C6 N2 C46 C47 -166.1(4) . . . . ?
C6 N2 C46 C51 10.9(6) . . . . ?
C6 C7 C36 C35 5.6(6) . . . . ?
C6 C7 C36 C37 154.8(4) . . . . ?
C6 C31 C32 C33 -146.6(4) . . . . ?
C6 C31 C32 C35 4.2(6) . . . . ?
C7 N3 C8 C9 156.7(5) . . . . ?
C7 N3 C8 C37 -5.5(5) . . . . ?
C7 C6 C31 C30 -155.3(4) . . . . ?
C7 C6 C31 C32 -3.2(6) . . . . ?
C7 C36 C37 C8 3.6(5) . . . . ?
C7 C36 C37 C38 -150.1(4) . . . . ?
C8 N3 C7 C6 -150.5(5) . . . . ?
C8 N3 C7 C36 7.8(5) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C8 C9 C10 C54 162.5(4) . . . . ?
C8 C37 C38 C11 4.2(7) . . . . ?
C8 C37 C38 C39 -152.3(4) . . . . ?
C9 C8 C37 C36 -164.1(4) . . . . ?
C9 C8 C37 C38 -10.3(6) . . . . ?
C9 C10 C11 C12 161.9(5) . . . . ?
C9 C10 C11 C38 -5.8(6) . . . . ?
C9 C10 C54 O5 -118.7(5) . . . . ?
C9 C10 C54 O6 56.8(5) . . . . ?
C10 C11 C12 C13 -153.0(5) . . . . ?
C10 C11 C12 C59 25.0(7) . . . . ?
C10 C11 C38 C37 3.9(6) . . . . ?
C10 C11 C38 C39 159.4(4) . . . . ?
C11 C10 C54 O5 44.2(7) . . . . ?
C11 C10 C54 O6 -140.3(5) . . . . ?
C11 C12 C13 C14 -4.8(7) . . . . ?
C11 C12 C59 O7 -146.4(5) . . . . ?
C11 C12 C59 O8 36.3(6) . . . . ?
C11 C38 C39 C14 -4.7(7) . . . . ?
C11 C38 C39 C40 -153.1(4) . . . . ?
C12 C11 C38 C37 -165.5(4) . . . . ?
C12 C11 C38 C39 -9.9(6) . . . . ?
C12 C13 C14 N4 155.8(5) . . . . ?
C12 C13 C14 C39 -10.3(7) . . . . ?
C13 C12 C59 O7 31.8(7) . . . . ?
C13 C12 C59 O8 -145.6(4) . . . . ?
C13 C14 C39 C38 15.2(7) . . . . ?
C13 C14 C39 C40 167.7(4) . . . . ?
C14 N4 C15 C16 153.5(5) . . . . ?
C14 N4 C15 C40 -8.5(5) . . . . ?
C14 C39 C40 C15 -3.6(5) . . . . ?
C14 C39 C40 C35 -155.3(4) . . . . ?
C15 N4 C14 C13 -160.7(5) . . . . ?
C15 N4 C14 C39 6.3(5) . . . . ?
C15 C16 C33 C32 -0.3(6) . . . . ?
C15 C16 C33 C34 153.6(4) . . . . ?
C16 N5 C17 C18 152.6(5) . . . . ?
C16 N5 C17 C34 -8.0(5) . . . . ?
C16 N5 C64 C65 -37.9(6) . . . . ?
C16 N5 C64 C69 140.9(4) . . . . ?
C16 C15 C40 C35 -8.5(6) . . . . ?
C16 C15 C40 C39 -158.1(4) . . . . ?
C16 C33 C34 C17 0.2(5) . . . . ?
C16 C33 C34 C29 -155.1(4) . . . . ?
C17 N5 C16 C15 -145.8(5) . . . . ?
C17 N5 C16 C33 8.0(5) . . . . ?
C17 N5 C64 C65 175.9(4) . . . . ?
C17 N5 C64 C69 -5.3(6) . . . . ?
C17 C18 C27 C26 4.6(6) . . . . ?
C17 C18 C27 C28 156.6(4) . . . . ?
C18 N6 C19 C20 162.3(5) . . . . ?
C18 N6 C19 C28 -3.8(5) . . . . ?
C18 C17 C34 C29 -5.1(7) . . . . ?
C18 C17 C34 C33 -158.8(4) . . . . ?
C18 C27 C28 C19 4.6(5) . . . . ?
C18 C27 C28 C23 -150.2(4) . . . . ?
C19 N6 C18 C17 -153.1(5) . . . . ?
C19 N6 C18 C27 6.7(5) . . . . ?
C19 C20 C21 C22 1.6(7) . . . . ?
C19 C20 C21 C41 171.4(4) . . . . ?
C20 C19 C28 C23 -14.8(6) . . . . ?
C20 C19 C28 C27 -169.4(4) . . . . ?
C20 C21 C22 C1 158.2(5) . . . . ?
C20 C21 C22 C23 -9.9(6) . . . . ?
C20 C21 C41 O3 -119.6(5) . . . . ?
C20 C21 C41 O4 56.2(5) . . . . ?
C21 C22 C23 C24 163.9(4) . . . . ?
C21 C22 C23 C28 6.0(6) . . . . ?
C22 C1 C2 C3 -6.1(7) . . . . ?
C22 C1 C72 O1 -138.4(5) . . . . ?
C22 C1 C72 O2 43.6(6) . . . . ?
C22 C21 C41 O3 50.2(7) . . . . ?
C22 C21 C41 O4 -134.0(4) . . . . ?
C22 C23 C24 C3 -7.8(7) . . . . ?
C22 C23 C24 C25 -159.4(4) . . . . ?
C22 C23 C28 C19 6.3(7) . . . . ?
C22 C23 C28 C27 157.4(4) . . . . ?
C23 C24 C25 C4 152.2(4) . . . . ?
C23 C24 C25 C26 1.1(6) . . . . ?
C24 C23 C28 C19 -152.8(4) . . . . ?
C24 C23 C28 C27 -1.7(6) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C24 C25 C26 C29 152.4(4) . . . . ?
C25 C4 C5 N2 161.4(4) . . . . ?
C25 C4 C5 C30 5.4(6) . . . . ?
C25 C26 C27 C18 146.2(4) . . . . ?
C25 C26 C27 C28 -2.2(6) . . . . ?
C25 C26 C29 C30 1.1(6) . . . . ?
C25 C26 C29 C34 -150.3(4) . . . . ?
C26 C27 C28 C19 157.9(4) . . . . ?
C26 C27 C28 C23 3.1(7) . . . . ?
C26 C29 C30 C5 -5.3(7) . . . . ?
C26 C29 C30 C31 -155.7(4) . . . . ?
C26 C29 C34 C17 3.9(6) . . . . ?
C26 C29 C34 C33 154.5(4) . . . . ?
C27 C26 C29 C30 152.9(4) . . . . ?
C27 C26 C29 C34 1.6(6) . . . . ?
C28 C19 C20 C21 10.6(6) . . . . ?
C28 C23 C24 C3 151.2(4) . . . . ?
C28 C23 C24 C25 -0.4(6) . . . . ?
C29 C26 C27 C18 -5.9(6) . . . . ?
C29 C26 C27 C28 -154.2(4) . . . . ?
C29 C30 C31 C6 156.2(4) . . . . ?
C29 C30 C31 C32 2.3(6) . . . . ?
C30 C29 C34 C17 -146.7(4) . . . . ?
C30 C29 C34 C33 3.9(6) . . . . ?
C30 C31 C32 C33 2.5(6) . . . . ?
C30 C31 C32 C35 153.2(4) . . . . ?
C31 C6 C7 N3 155.1(4) . . . . ?
C31 C6 C7 C36 -1.6(6) . . . . ?
C31 C32 C33 C16 147.5(4) . . . . ?
C31 C32 C33 C34 -4.0(6) . . . . ?
C31 C32 C35 C36 -0.3(6) . . . . ?
C31 C32 C35 C40 -150.7(4) . . . . ?
C32 C33 C34 C17 156.2(4) . . . . ?
C32 C33 C34 C29 0.9(6) . . . . ?
C32 C35 C36 C7 -4.6(6) . . . . ?
C32 C35 C36 C37 -150.0(4) . . . . ?
C32 C35 C40 C15 5.1(6) . . . . ?
C32 C35 C40 C39 151.3(4) . . . . ?
C33 C32 C35 C36 151.2(4) . . . . ?
C33 C32 C35 C40 0.8(6) . . . . ?
C34 C17 C18 N6 159.1(4) . . . . ?
C34 C17 C18 C27 0.8(6) . . . . ?
C34 C29 C30 C5 144.9(4) . . . . ?
C34 C29 C30 C31 -5.5(6) . . . . ?
C35 C32 C33 C16 -3.1(6) . . . . ?
C35 C32 C33 C34 -154.6(4) . . . . ?
C35 C36 C37 C8 154.5(4) . . . . ?
C35 C36 C37 C38 0.8(6) . . . . ?
C36 C35 C40 C15 -145.4(4) . . . . ?
C36 C35 C40 C39 0.8(6) . . . . ?
C36 C37 C38 C11 153.9(4) . . . . ?
C36 C37 C38 C39 -2.6(6) . . . . ?
C37 C8 C9 C10 8.2(6) . . . . ?
C37 C38 C39 C14 152.0(4) . . . . ?
C37 C38 C39 C40 3.6(6) . . . . ?
C38 C11 C12 C13 14.7(7) . . . . ?
C38 C11 C12 C59 -167.2(4) . . . . ?
C38 C39 C40 C15 148.9(4) . . . . ?
C38 C39 C40 C35 -2.8(6) . . . . ?
C40 C15 C16 N5 157.5(4) . . . . ?
C40 C15 C16 C33 5.7(6) . . . . ?
C40 C35 C36 C7 145.6(4) . . . . ?
C40 C35 C36 C37 0.2(6) . . . . ?
C41 O4 C42 C43 -171.8(4) . . . . ?
C41 C21 C22 C1 -10.6(7) . . . . ?
C41 C21 C22 C23 -178.8(4) . . . . ?
C42 O4 C41 O3 -3.4(7) . . . . ?
C42 O4 C41 C21 -179.3(4) . . . . ?
C42 C43 C44 C45 -178.1(5) . . . . ?
C46 N2 C5 C4 63.6(6) . . . . ?
C46 N2 C5 C30 -138.5(4) . . . . ?
C46 N2 C6 C7 -64.0(6) . . . . ?
C46 N2 C6 C31 139.8(4) . . . . ?
C46 C47 C48 C49 -1.2(6) . . . . ?
C46 C47 C48 C52 179.7(4) . . . . ?
C47 C46 C51 C50 -1.0(6) . . . . ?
C47 C48 C49 C50 0.2(7) . . . . ?
C47 C48 C52 F1 -162.0(4) . . . . ?
C47 C48 C52 F2 -40.7(6) . . . . ?
C47 C48 C52 F3 78.8(5) . . . . ?
C48 C49 C50 C51 0.4(7) . . . . ?
C48 C49 C50 C53 -176.1(4) . . . . ?
C49 C48 C52 F1 18.9(6) . . . . ?
C49 C48 C52 F2 140.3(4) . . . . ?
C49 C48 C52 F3 -100.3(5) . . . . ?
C49 C50 C51 C46 0.0(7) . . . . ?
C49 C50 C53 F4 -12.4(7) . . . . ?
C49 C50 C53 F5 -133.9(6) . . . . ?
C49 C50 C53 F6 104.4(6) . . . . ?
C51 C46 C47 C48 1.6(6) . . . . ?
C51 C50 C53 F4 171.0(5) . . . . ?
C51 C50 C53 F5 49.5(7) . . . . ?
C51 C50 C53 F6 -72.2(6) . . . . ?
C52 C48 C49 C50 179.2(4) . . . . ?
C53 C50 C51 C46 176.5(4) . . . . ?
C54 O6 C55 C56 -161.8(5) . . . . ?
C54 C10 C11 C12 0.6(7) . . . . ?
C54 C10 C11 C38 -167.0(4) . . . . ?
C55 O6 C54 O5 2.0(7) . . . . ?
C55 O6 C54 C10 -173.6(5) . . . . ?
C55 C56 C57 C58 -174.6(5) . . . . ?
C59 O8 C60 C61 -176.8(4) . . . . ?
C59 C12 C13 C14 177.1(4) . . . . ?
C60 O8 C59 O7 10.3(7) . . . . ?
C60 O8 C59 C12 -172.3(4) . . . . ?
C60 C61 C62 C63 -175.6(5) . . . . ?
C64 N5 C16 C15 64.8(7) . . . . ?
C64 N5 C16 C33 -141.4(4) . . . . ?
C64 N5 C17 C18 -55.0(6) . . . . ?
C64 N5 C17 C34 144.4(4) . . . . ?
C64 C65 C66 C67 -0.9(7) . . . . ?
C64 C65 C66 C70 -177.1(4) . . . . ?
C65 C64 C69 C68 -2.1(6) . . . . ?
C65 C66 C67 C68 0.7(7) . . . . ?
C65 C66 C70 F7 -29.9(6) . . . . ?
C65 C66 C70 F8 89.5(5) . . . . ?
C65 C66 C70 F9 -151.6(4) . . . . ?
C66 C67 C68 C69 -1.3(7) . . . . ?
C66 C67 C68 C71 -176.4(4) . . . . ?
C67 C66 C70 F7 153.7(4) . . . . ?
C67 C66 C70 F8 -86.9(5) . . . . ?
C67 C66 C70 F9 32.0(6) . . . . ?
C67 C68 C69 C64 2.0(7) . . . . ?
C67 C68 C71 F10 -17.0(7) . . . . ?
C67 C68 C71 F11 104.4(5) . . . . ?
C67 C68 C71 F12 -138.4(5) . . . . ?
C69 C64 C65 C66 1.5(6) . . . . ?
C69 C68 C71 F10 167.7(4) . . . . ?
C69 C68 C71 F11 -70.9(6) . . . . ?
C69 C68 C71 F12 46.3(6) . . . . ?
C70 C66 C67 C68 177.1(4) . . . . ?
C71 C68 C69 C64 177.2(4) . . . . ?
C72 O2 C73 C74 178.0(4) . . . . ?
C72 C1 C2 C3 172.6(4) . . . . ?
C72 C1 C22 C21 26.2(7) . . . . ?
C72 C1 C22 C23 -165.6(4) . . . . ?
C73 O2 C72 O1 8.4(6) . . . . ?
C73 O2 C72 C1 -173.6(4) . . . . ?
C73 C74 C75 C76 179.2(5) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.666
_oxdiff_exptl_absorpt_empirical_full_min 0.648
