data_a
_audit_creation_date               2025-08-13
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_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          ?
_chemical_formula_moiety           'C16 H32 O8, C43 H61 N7 O9'
_chemical_formula_sum              'C59 H93 N7 O17'
_chemical_formula_weight           1172.40
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C11 H10 N O'
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'
 '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        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     8.94590(10)
_cell_length_b                     17.2753(2)
_cell_length_c                     21.8372(3)
_cell_angle_alpha                  110.1070(10)
_cell_angle_beta                   91.7090(10)
_cell_angle_gamma                  93.8590(10)
_cell_volume                       3156.86(7)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      20785
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        76.1140
_cell_measurement_theta_min        2.1330
_shelx_estimated_absorpt_T_max     0.916
_shelx_estimated_absorpt_T_min     0.830
_exptl_absorpt_coefficient_mu      0.744
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.29666
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'metallic light colourless'
_exptl_crystal_colour_lustre       metallic
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.233
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               1264
_exptl_crystal_size_max            0.26
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.12
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0749
_diffrn_reflns_av_unetI/netI       0.0573
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.955
_diffrn_reflns_limit_h_max         8
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -27
_diffrn_reflns_number              40532
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.955
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           76.544
_diffrn_reflns_theta_min           2.158
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.995
_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    -21.00   4.00   0.50    0.05    --  -47.01  19.00 -60.00   50
  2  ω    -17.00   8.00   0.50    0.05    --  -47.01  19.00   0.00   50
  3  ω    -38.00  23.00   0.50    0.05    --  -47.01  38.00  30.00  122
  4  ω     -1.00  27.00   0.50    0.05    --  -47.01  19.00 120.00   56
  5  ω    -37.00  26.00   0.50    0.05    --  -47.01  38.00 150.00  126
  6  ω    -18.00  29.00   0.50    0.05    --  -47.01  19.00 -90.00   94
  7  ω    -24.00  25.00   0.50    0.05    --   47.01 -19.00 -60.00   98
  8  ω     35.00  75.00   0.50    0.16    --  105.43 -61.00-180.00   80
  9  ω     23.00  93.00   0.50    0.05    --   47.01-129.00 -59.00  140
 10  ω     50.00 114.00   0.50    0.16    --  105.43-129.00 -59.00  128
 11  ω     75.00 110.00   0.50    0.16    --  105.43-125.00  60.00   70
 12  ω     78.00 113.00   0.50    0.16    --  105.43-141.00 128.00   70
 13  ω     78.00 101.50   0.50    0.16    --  105.43 -95.00 120.00   47
 14  ω     39.00 106.00   0.50    0.16    --  105.43 -77.00 120.00  134
 15  ω     37.00  70.00   0.50    0.16    --  105.43 -95.00 120.00   66
 16  ω     53.00 101.00   0.50    0.05    --   47.01-141.00 128.00   96
 17  ω     38.00  63.00   0.50    0.16    --  105.43 -95.00 -90.00   50
 18  ω     66.00 102.00   0.50    0.16    --  105.43 -95.00 -90.00   72
 19  ω     93.00 154.00   0.50    0.16    --  105.43  45.00-180.00  122
 20  ω    105.00 178.00   0.50    0.16    --  105.43  30.00 -60.00  146
 21  ω    129.00 154.00   0.50    0.16    --  105.43  30.00 120.00   50
 22  ω     93.00 124.00   0.50    0.16    --  105.43  30.00 120.00   62
 23  ω     83.00 112.00   0.50    0.16    --  105.43 125.00  60.00   58
 24  ω    103.00 128.00   0.50    0.16    --  105.43 129.00  13.00   50
 25  ω    138.00 164.00   0.50    0.16    --  105.43 125.00  60.00   52
 26  ω     75.00 144.00   0.50    0.16    --  105.43 141.00-174.00  138
 27  ω     69.00 108.00   0.50    0.05    --   47.01 141.00-174.00   78
 28  ω    -61.00 -33.00   0.50    0.16    -- -104.50  61.00-120.00   56
 29  ω    -68.00 -33.00   0.50    0.16    -- -104.50  61.00-180.00   70
 30  ω    -99.00 -74.00   0.50    0.16    -- -104.50  77.00-180.00   50
 31  ω    -68.00 -33.00   0.50    0.16    -- -104.50  61.00 -30.00   70
 32  ω    -94.00 -34.00   0.50    0.16    -- -104.50  77.00   0.00  120
 33  ω   -105.50 -36.00   0.50    0.16    -- -104.50 125.00  60.00  139
 34  ω   -108.00 -81.00   0.50    0.16    -- -104.50 129.00  13.00   54
 35  ω    -84.00 -36.00   0.50    0.16    -- -104.50 125.00   0.00   96
 36  ω   -111.00 -57.00   0.50    0.16    -- -104.50 125.00 -30.00  108
 37  ω    -81.00 -55.00   0.50    0.05    --  -47.01 129.00  13.00   52
 38  ω    -75.00 -49.00   0.50    0.05    --  -47.01 141.00-174.00   52
 39  ω   -123.00 -98.00   0.50    0.16    -- -104.50 141.00-174.00   50
 40  ω   -169.00 -93.00   0.50    0.16    -- -104.50 -15.00-120.00  152
 41  ω   -118.00 -93.00   0.50    0.05    --  -47.01-129.00 -59.00   50
 42  ω   -166.00-104.00   0.50    0.16    -- -104.50 -30.00   0.00  124
 43  ω   -102.00 -66.00   0.50    0.05    --  -47.01-141.00 128.00   72
 44  ω   -140.00-114.00   0.50    0.16    -- -104.50-141.00 128.00   52
 45  ω   -170.00-144.00   0.50    0.16    -- -104.50-125.00  90.00   52
 46  ω   -120.00 -74.00   0.50    0.16    -- -104.50-125.00  90.00   92
 47  ω   -144.00-106.00   0.50    0.16    -- -104.50-129.00 -59.00   76
 48  ω   -115.00 -88.00   0.50    0.16    -- -104.50 -95.00-150.00   54
 49  ω   -170.00-140.00   0.50    0.16    -- -104.50 -95.00-150.00   60
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0305278000
_diffrn_orient_matrix_UB_12        -0.0647112000
_diffrn_orient_matrix_UB_13        -0.0690504000
_diffrn_orient_matrix_UB_21        -0.0272851000
_diffrn_orient_matrix_UB_22        -0.0683728000
_diffrn_orient_matrix_UB_23        0.0297137000
_diffrn_orient_matrix_UB_31        -0.1679574000
_diffrn_orient_matrix_UB_32        0.0147647000
_diffrn_orient_matrix_UB_33        0.0033461000
_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                'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  10763
_reflns_number_total               12687
_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 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection         'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction          'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics      'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           0.770
_refine_diff_density_min           -0.367
_refine_diff_density_rms           0.078
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.062
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       820
_refine_ls_number_reflns           12687
_refine_ls_number_restraints       120
_refine_ls_R_factor_all            0.0809
_refine_ls_R_factor_gt             0.0730
_refine_ls_restrained_S_all        1.059
_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)+(0.1462P)²+0.7725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2074
_refine_ls_wR_factor_ref           0.2149
_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. Uiso/Uaniso restraints and constraints
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C40A \\sim C41A \\sim C42A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C34A \\sim C35A \\sim C36A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Same fragment restrains
{C33, C34A, C35A, C36A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C33, C34, C35, C36}
{C39, C40A, C41A, C42A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C39, C40, C41, C42}
4. Others
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=
 Sof(H41F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(2)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,
 H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B),
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
  C58(H58A,H58B), C59(H59A,H59B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,
 H15B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
  C29(H29A,H29B)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C21(H21), C31(H31), C37(H37)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C40A(H40D,H40E,H40F),
 C41A(H41D,H41E,H41F), C42A(H42D,H42E,H42F), C34A(H34D,H34E,H34F), C35A(H35D,
 H35E,H35F), C36A(H36D,H36E,H36F)
;
_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
 O1 O 0.68295(18) 0.19423(10) 0.91238(8) 0.0362(4) Uani 1 1 d . . . . .
 O2 O 0.47411(17) 0.31761(10) 0.96833(8) 0.0340(3) Uani 1 1 d . . . . .
 O3 O 0.47496(16) 0.43072(10) 0.89125(7) 0.0316(3) Uani 1 1 d . . . . .
 O4 O 0.59685(16) 0.41938(9) 0.73588(7) 0.0295(3) Uani 1 1 d . . . . .
 O5 O 0.79409(18) 0.31696(10) 0.64303(8) 0.0350(3) Uani 1 1 d . . . . .
 O6 O 0.76800(19) 0.13349(10) 0.58583(8) 0.0378(4) Uani 1 1 d . . . . .
 O7 O 0.8156(2) 0.02169(11) 0.66610(9) 0.0413(4) Uani 1 1 d . . . . .
 O8 O 0.80394(18) 0.05429(10) 0.81001(8) 0.0374(4) Uani 1 1 d . . . . .
 C44 C 0.7085(3) 0.04871(16) 0.85901(13) 0.0415(5) Uani 1 1 d . . . . .
 H44A H 0.724462 -0.002102 0.868765 0.050 Uiso 1 1 calc R U . . .
 H44B H 0.602419 0.045428 0.843355 0.050 Uiso 1 1 calc R U . . .
 C45 C 0.7406(3) 0.12268(18) 0.91945(13) 0.0452(6) Uani 1 1 d . . . . .
 H45A H 0.694844 0.111665 0.956672 0.054 Uiso 1 1 calc R U . . .
 H45B H 0.850402 0.133042 0.929215 0.054 Uiso 1 1 calc R U . . .
 C46 C 0.7097(3) 0.26261(17) 0.97077(12) 0.0417(5) Uani 1 1 d . . . . .
 H46A H 0.818946 0.278181 0.978656 0.050 Uiso 1 1 calc R U . . .
 H46B H 0.673960 0.247083 1.007783 0.050 Uiso 1 1 calc R U . . .
 C47 C 0.6308(2) 0.33565(16) 0.96761(11) 0.0359(5) Uani 1 1 d . . . . .
 H47A H 0.665051 0.385563 1.005466 0.043 Uiso 1 1 calc R U . . .
 H47B H 0.654414 0.346519 0.927152 0.043 Uiso 1 1 calc R U . . .
 C48 C 0.3878(3) 0.38653(14) 0.97781(11) 0.0338(5) Uani 1 1 d . . . . .
 H48A H 0.445424 0.436759 1.008020 0.041 Uiso 1 1 calc R U . . .
 H48B H 0.294664 0.377739 0.998799 0.041 Uiso 1 1 calc R U . . .
 C49 C 0.3464(2) 0.40092(14) 0.91557(11) 0.0318(4) Uani 1 1 d . . . . .
 H49A H 0.302535 0.348502 0.882566 0.038 Uiso 1 1 calc R U . . .
 H49B H 0.270050 0.441684 0.923861 0.038 Uiso 1 1 calc R U . . .
 C50 C 0.4498(2) 0.42513(14) 0.82549(10) 0.0317(4) Uani 1 1 d . . . . .
 H50A H 0.364078 0.456812 0.821573 0.038 Uiso 1 1 calc R U . . .
 H50B H 0.425918 0.366665 0.797329 0.038 Uiso 1 1 calc R U . . .
 C51 C 0.5901(2) 0.45998(13) 0.80428(10) 0.0299(4) Uani 1 1 d . . . . .
 H51A H 0.587076 0.520281 0.814505 0.036 Uiso 1 1 calc R U . . .
 H51B H 0.679753 0.450461 0.827566 0.036 Uiso 1 1 calc R U . . .
 C52 C 0.7254(2) 0.44900(13) 0.71113(11) 0.0324(5) Uani 1 1 d . . . . .
 H52A H 0.815797 0.450565 0.738960 0.039 Uiso 1 1 calc R U . . .
 H52B H 0.713507 0.505883 0.711915 0.039 Uiso 1 1 calc R U . . .
 C53 C 0.7440(2) 0.39336(14) 0.64269(11) 0.0336(5) Uani 1 1 d . . . . .
 H53A H 0.647118 0.383046 0.616969 0.040 Uiso 1 1 calc R U . . .
 H53B H 0.818041 0.420233 0.621947 0.040 Uiso 1 1 calc R U . . .
 C54 C 0.8329(3) 0.26742(16) 0.57986(12) 0.0415(5) Uani 1 1 d . . . . .
 H54A H 0.911263 0.298293 0.564302 0.050 Uiso 1 1 calc R U . . .
 H54B H 0.743683 0.254862 0.549072 0.050 Uiso 1 1 calc R U . . .
 C55 C 0.8898(3) 0.18807(17) 0.58103(13) 0.0428(6) Uani 1 1 d . . . . .
 H55A H 0.941955 0.161666 0.540645 0.051 Uiso 1 1 calc R U . . .
 H55B H 0.962602 0.199851 0.618781 0.051 Uiso 1 1 calc R U . . .
 C56 C 0.8018(3) 0.04957(16) 0.56655(13) 0.0455(6) Uani 1 1 d . . . . .
 H56A H 0.851452 0.035582 0.524626 0.055 Uiso 1 1 calc R U . . .
 H56B H 0.706201 0.014354 0.558406 0.055 Uiso 1 1 calc R U . . .
 C57 C 0.9007(3) 0.02748(19) 0.61440(14) 0.0505(7) Uani 1 1 d . . . . .
 H57A H 0.942538 -0.026010 0.592002 0.061 Uiso 1 1 calc R U . . .
 H57B H 0.985256 0.070399 0.631722 0.061 Uiso 1 1 calc R U . . .
 C58 C 0.8958(3) -0.01459(17) 0.70539(14) 0.0483(6) Uani 1 1 d . . . . .
 H58A H 0.989154 0.020479 0.724980 0.058 Uiso 1 1 calc R U . . .
 H58B H 0.923720 -0.069783 0.677843 0.058 Uiso 1 1 calc R U . . .
 C59 C 0.8003(4) -0.02292(16) 0.75850(14) 0.0478(6) Uani 1 1 d . . . . .
 H59A H 0.695723 -0.041461 0.740856 0.057 Uiso 1 1 calc R U . . .
 H59B H 0.838331 -0.064871 0.775160 0.057 Uiso 1 1 calc R U . . .
 O9 O 0.17856(19) 0.16662(10) 0.89789(8) 0.0368(4) Uani 1 1 d . . . . .
 O10 O 0.36979(18) 0.12621(10) 0.93826(7) 0.0356(4) Uani 1 1 d . . . . .
 O11 O 0.82564(16) 0.66255(10) 0.73442(8) 0.0340(3) Uani 1 1 d . . . . .
 O12 O 0.83429(19) 0.76678(10) 0.70054(8) 0.0379(4) Uani 1 1 d . . . . .
 O13 O 0.55819(18) 0.77118(9) 0.78881(7) 0.0308(3) Uani 1 1 d . . . . .
 O14 O 0.57361(16) 0.68536(9) 0.84713(7) 0.0274(3) Uani 1 1 d . . . . .
 O15 O 0.52677(15) 0.63099(8) 0.74358(6) 0.0234(3) Uani 1 1 d . . . . .
 O16 O 0.38758(19) 0.41773(9) 0.59506(7) 0.0340(3) Uani 1 1 d . . . . .
 O17 O 0.21587(16) 0.21265(10) 0.70490(8) 0.0312(3) Uani 1 1 d . . . . .
 N1 N 0.26123(19) 0.34562(10) 0.64880(8) 0.0266(3) Uani 1 1 d . . . . .
 H1 H 0.198021 0.347553 0.679312 0.032 Uiso 1 1 calc R U . . .
 N2 N 0.44614(18) 0.19358(10) 0.73988(8) 0.0240(3) Uani 1 1 d . . . . .
 N3 N 0.9912(2) 0.37252(12) 0.83680(10) 0.0349(4) Uani 1 1 d . . . . .
 N4 N 1.0592(2) 0.40138(12) 0.79411(10) 0.0353(4) Uani 1 1 d . . . . .
 N5 N 1.0642(2) 0.48264(12) 0.81873(10) 0.0346(4) Uani 1 1 d . . . . .
 N6 N 0.77699(19) 0.70039(11) 0.70062(9) 0.0280(4) Uani 1 1 d . . . . .
 N7 N 0.2791(2) 0.12070(10) 0.89345(8) 0.0274(4) Uani 1 1 d . . . . .
 C1 C 0.2710(3) 0.55116(15) 0.52077(11) 0.0343(5) Uani 1 1 d . . . . .
 H1A H 0.183612 0.583815 0.529214 0.052 Uiso 1 1 calc R U . . .
 H1B H 0.241613 0.494979 0.519629 0.052 Uiso 1 1 calc R U . . .
 H1C H 0.309587 0.548778 0.478677 0.052 Uiso 1 1 calc R U . . .
 C2 C 0.3920(2) 0.59116(12) 0.57450(10) 0.0256(4) Uani 1 1 d . . . . .
 C3 C 0.5204(2) 0.62237(13) 0.55279(10) 0.0291(4) Uani 1 1 d . . . . .
 H3 H 0.520556 0.617424 0.508103 0.035 Uiso 1 1 calc R U . . .
 C4 C 0.6474(2) 0.66003(12) 0.59253(10) 0.0281(4) Uani 1 1 d . . . . .
 C5 C 0.7806(3) 0.69169(15) 0.56403(11) 0.0350(5) Uani 1 1 d . . . . .
 H5A H 0.769154 0.668934 0.516237 0.052 Uiso 1 1 calc R U . . .
 H5B H 0.873082 0.674387 0.578754 0.052 Uiso 1 1 calc R U . . .
 H5C H 0.785738 0.752211 0.578670 0.052 Uiso 1 1 calc R U . . .
 C6 C 0.6433(2) 0.66367(12) 0.65647(10) 0.0251(4) Uani 1 1 d . . . . .
 C7 C 0.5172(2) 0.63219(11) 0.67986(9) 0.0228(4) Uani 1 1 d . . . . .
 C8 C 0.3858(2) 0.59664(11) 0.64041(10) 0.0238(4) Uani 1 1 d . . . . .
 C9 C 0.2500(2) 0.56802(12) 0.67302(10) 0.0254(4) Uani 1 1 d . . . . .
 C10 C 0.2083(2) 0.64094(13) 0.73256(11) 0.0315(4) Uani 1 1 d . . . . .
 H10A H 0.288314 0.654546 0.767126 0.047 Uiso 1 1 calc R U . . .
 H10B H 0.114118 0.625382 0.748777 0.047 Uiso 1 1 calc R U . . .
 H10C H 0.196007 0.689201 0.719580 0.047 Uiso 1 1 calc R U . . .
 C11 C 0.1031(2) 0.53932(15) 0.62966(12) 0.0348(5) Uani 1 1 d . . . . .
 H11A H 0.076256 0.582936 0.613181 0.052 Uiso 1 1 calc R U . . .
 H11B H 0.022422 0.527829 0.655485 0.052 Uiso 1 1 calc R U . . .
 H11C H 0.117393 0.488987 0.592787 0.052 Uiso 1 1 calc R U . . .
 C12 C 0.2860(2) 0.49562(12) 0.69599(10) 0.0256(4) Uani 1 1 d . . . . .
 H12A H 0.375301 0.513516 0.726882 0.031 Uiso 1 1 calc R U . . .
 H12B H 0.200790 0.483622 0.720145 0.031 Uiso 1 1 calc R U . . .
 C13 C 0.3155(2) 0.41663(12) 0.64177(10) 0.0262(4) Uani 1 1 d . . . . .
 C14 C 0.3051(2) 0.26591(12) 0.60699(10) 0.0289(4) Uani 1 1 d . . . . .
 H14A H 0.348372 0.272037 0.567545 0.035 Uiso 1 1 calc R U . . .
 H14B H 0.214850 0.226352 0.592694 0.035 Uiso 1 1 calc R U . . .
 C15 C 0.4195(2) 0.23099(12) 0.64143(10) 0.0266(4) Uani 1 1 d . . . . .
 H15A H 0.454482 0.180077 0.609826 0.032 Uiso 1 1 calc R U . . .
 H15B H 0.507479 0.271777 0.658153 0.032 Uiso 1 1 calc R U . . .
 C16 C 0.3516(2) 0.21128(11) 0.69762(10) 0.0240(4) Uani 1 1 d . . . . .
 C17 C 0.6060(2) 0.18146(12) 0.73074(10) 0.0266(4) Uani 1 1 d . . . . .
 H17A H 0.626989 0.174460 0.684961 0.032 Uiso 1 1 calc R U . . .
 H17B H 0.628180 0.129896 0.738152 0.032 Uiso 1 1 calc R U . . .
 C18 C 0.7096(2) 0.25258(12) 0.77607(10) 0.0273(4) Uani 1 1 d . . . . .
 H18A H 0.684102 0.262968 0.821861 0.033 Uiso 1 1 calc R U . . .
 H18B H 0.695424 0.303356 0.765990 0.033 Uiso 1 1 calc R U . . .
 C19 C 0.8728(2) 0.23271(13) 0.76828(12) 0.0322(4) Uani 1 1 d . . . . .
 H19A H 0.878213 0.173186 0.761028 0.039 Uiso 1 1 calc R U . . .
 H19B H 0.907675 0.242615 0.728807 0.039 Uiso 1 1 calc R U . . .
 C20 C 0.9783(3) 0.28215(15) 0.82567(14) 0.0397(5) Uani 1 1 d . . . . .
 H20A H 0.942504 0.273508 0.865483 0.048 Uiso 1 1 calc R U . . .
 H20B H 1.078969 0.261283 0.818276 0.048 Uiso 1 1 calc R U . . .
 C21 C 0.9541(2) 0.43495(15) 0.88897(12) 0.0355(5) Uani 1 1 d . . . . .
 H21 H 0.905678 0.431184 0.926102 0.043 Uiso 1 1 calc R U . . .
 C22 C 1.0005(2) 0.50457(14) 0.87724(10) 0.0305(4) Uani 1 1 d . . . . .
 C23 C 0.9941(3) 0.59478(15) 0.91766(12) 0.0378(5) Uani 1 1 d . . . . .
 H23A H 1.095044 0.623415 0.920468 0.045 Uiso 1 1 calc R U . . .
 H23B H 0.969450 0.598933 0.962526 0.045 Uiso 1 1 calc R U . . .
 C24 C 0.8816(2) 0.63990(13) 0.89210(10) 0.0312(4) Uani 1 1 d . . . . .
 H24A H 0.779561 0.613120 0.890696 0.037 Uiso 1 1 calc R U . . .
 H24B H 0.904196 0.635496 0.846977 0.037 Uiso 1 1 calc R U . . .
 C25 C 0.8851(3) 0.73112(14) 0.93470(11) 0.0338(5) Uani 1 1 d . . . . .
 H25A H 0.856754 0.734588 0.978995 0.041 Uiso 1 1 calc R U . . .
 H25B H 0.989503 0.755967 0.938708 0.041 Uiso 1 1 calc R U . . .
 C26 C 0.7838(3) 0.78266(14) 0.91051(11) 0.0327(5) Uani 1 1 d . . . . .
 H26A H 0.812583 0.779993 0.866455 0.039 Uiso 1 1 calc R U . . .
 H26B H 0.801024 0.841049 0.939816 0.039 Uiso 1 1 calc R U . . .
 C27 C 0.6175(3) 0.75603(14) 0.90700(10) 0.0319(4) Uani 1 1 d . . . . .
 H27A H 0.594116 0.740615 0.945541 0.038 Uiso 1 1 calc R U . . .
 H27B H 0.558598 0.802961 0.908100 0.038 Uiso 1 1 calc R U . . .
 C28 C 0.5547(2) 0.70401(12) 0.79366(10) 0.0247(4) Uani 1 1 d . . . . .
 C29 C 0.3823(2) 0.17610(12) 0.79454(10) 0.0256(4) Uani 1 1 d . . . . .
 H29A H 0.291855 0.206811 0.806707 0.031 Uiso 1 1 calc R U . . .
 H29B H 0.455886 0.196442 0.832490 0.031 Uiso 1 1 calc R U . . .
 C30 C 0.3395(2) 0.08462(12) 0.77991(10) 0.0246(4) Uani 1 1 d . . . . .
 C31 C 0.3508(2) 0.02691(12) 0.71809(10) 0.0254(4) Uani 1 1 d . . . . .
 H31 H 0.383263 0.045415 0.684055 0.030 Uiso 1 1 calc R U . . .
 C32 C 0.3162(2) -0.05717(12) 0.70444(10) 0.0263(4) Uani 1 1 d . . . . .
 C33 C 0.3317(2) -0.11999(12) 0.63604(10) 0.0290(4) Uani 1 1 d D U . . .
 C34 C 0.3495(18) -0.0790(10) 0.5851(7) 0.045(3) Uani 0.46(2) 1 d D U P A 1
 H34A H 0.267941 -0.043093 0.587451 0.068 Uiso 0.46(2) 1 calc R U P A 1
 H34B H 0.345824 -0.121539 0.541566 0.068 Uiso 0.46(2) 1 calc R U P A 1
 H34C H 0.446078 -0.045849 0.593462 0.068 Uiso 0.46(2) 1 calc R U P A 1
 C35 C 0.1874(11) -0.1799(7) 0.6157(5) 0.041(2) Uani 0.46(2) 1 d D U P A 1
 H35A H 0.171348 -0.206657 0.648224 0.062 Uiso 0.46(2) 1 calc R U P A 1
 H35B H 0.198453 -0.222099 0.572977 0.062 Uiso 0.46(2) 1 calc R U P A 1
 H35C H 0.101219 -0.148776 0.613177 0.062 Uiso 0.46(2) 1 calc R U P A 1
 C36 C 0.4655(13) -0.1693(8) 0.6369(5) 0.047(2) Uani 0.46(2) 1 d D U P A 1
 H36A H 0.558235 -0.132879 0.644892 0.070 Uiso 0.46(2) 1 calc R U P A 1
 H36B H 0.467736 -0.214084 0.594728 0.070 Uiso 0.46(2) 1 calc R U P A 1
 H36C H 0.456961 -0.192879 0.671718 0.070 Uiso 0.46(2) 1 calc R U P A 1
 C37 C 0.2729(2) -0.08256(12) 0.75583(10) 0.0289(4) Uani 1 1 d . . . . .
 H37 H 0.251701 -0.140093 0.747108 0.035 Uiso 1 1 calc R U . . .
 C38 C 0.2587(2) -0.02823(12) 0.81956(10) 0.0275(4) Uani 1 1 d . . . . .
 C39 C 0.2149(3) -0.06288(13) 0.87347(11) 0.0352(5) Uani 1 1 d D U . . .
 C40 C 0.0902(18) -0.0166(12) 0.9149(8) 0.036(2) Uani 0.61(7) 1 d D U P B 1
 H40A H 0.131980 0.038106 0.943845 0.054 Uiso 0.61(7) 1 calc R U P B 1
 H40B H 0.049888 -0.048295 0.941195 0.054 Uiso 0.61(7) 1 calc R U P B 1
 H40C H 0.009636 -0.010344 0.886007 0.054 Uiso 0.61(7) 1 calc R U P B 1
 C41 C 0.3580(13) -0.0568(14) 0.9164(8) 0.043(3) Uani 0.61(7) 1 d D U P B 1
 H41A H 0.438085 -0.082440 0.888723 0.064 Uiso 0.61(7) 1 calc R U P B 1
 H41B H 0.337363 -0.085496 0.947324 0.064 Uiso 0.61(7) 1 calc R U P B 1
 H41C H 0.389620 0.001541 0.940636 0.064 Uiso 0.61(7) 1 calc R U P B 1
 C42 C 0.161(3) -0.1557(6) 0.8440(10) 0.048(3) Uani 0.61(7) 1 d D U P B 1
 H42A H 0.078238 -0.163618 0.811347 0.072 Uiso 0.61(7) 1 calc R U P B 1
 H42B H 0.125776 -0.175039 0.878768 0.072 Uiso 0.61(7) 1 calc R U P B 1
 H42C H 0.243889 -0.187215 0.823258 0.072 Uiso 0.61(7) 1 calc R U P B 1
 C43 C 0.2925(2) 0.05570(12) 0.82890(10) 0.0250(4) Uani 1 1 d . . . . .
 C40A C 0.108(3) -0.0085(19) 0.9212(15) 0.043(5) Uani 0.39(7) 1 d D U P B 2
 H40D H 0.157522 0.047039 0.942876 0.065 Uiso 0.39(7) 1 calc R U P B 2
 H40E H 0.081694 -0.033298 0.954028 0.065 Uiso 0.39(7) 1 calc R U P B 2
 H40F H 0.016322 -0.004808 0.896848 0.065 Uiso 0.39(7) 1 calc R U P B 2
 C41A C 0.356(2) -0.072(2) 0.9117(14) 0.045(4) Uani 0.39(7) 1 d D U P B 2
 H41D H 0.424853 -0.104738 0.881179 0.068 Uiso 0.39(7) 1 calc R U P B 2
 H41E H 0.326648 -0.100038 0.942234 0.068 Uiso 0.39(7) 1 calc R U P B 2
 H41F H 0.405026 -0.017158 0.936130 0.068 Uiso 0.39(7) 1 calc R U P B 2
 C42A C 0.129(3) -0.1491(9) 0.8431(14) 0.041(4) Uani 0.39(7) 1 d D U P B 2
 H42D H 0.046770 -0.146466 0.813272 0.062 Uiso 0.39(7) 1 calc R U P B 2
 H42E H 0.087401 -0.166428 0.877861 0.062 Uiso 0.39(7) 1 calc R U P B 2
 H42F H 0.197388 -0.189178 0.818881 0.062 Uiso 0.39(7) 1 calc R U P B 2
 C34A C 0.2959(16) -0.0825(8) 0.5841(5) 0.042(2) Uani 0.54(2) 1 d D U P A 2
 H34D H 0.194348 -0.063994 0.588857 0.062 Uiso 0.54(2) 1 calc R U P A 2
 H34E H 0.302033 -0.124195 0.540629 0.062 Uiso 0.54(2) 1 calc R U P A 2
 H34F H 0.368316 -0.035205 0.589306 0.062 Uiso 0.54(2) 1 calc R U P A 2
 C35A C 0.2321(15) -0.2002(5) 0.6225(5) 0.049(2) Uani 0.54(2) 1 d D U P A 2
 H35D H 0.268629 -0.230135 0.649984 0.074 Uiso 0.54(2) 1 calc R U P A 2
 H35E H 0.235152 -0.234663 0.576379 0.074 Uiso 0.54(2) 1 calc R U P A 2
 H35F H 0.128639 -0.187143 0.632360 0.074 Uiso 0.54(2) 1 calc R U P A 2
 C36A C 0.4966(7) -0.1400(8) 0.6296(5) 0.050(2) Uani 0.54(2) 1 d D U P A 2
 H36D H 0.559260 -0.090524 0.631122 0.076 Uiso 0.54(2) 1 calc R U P A 2
 H36E H 0.506782 -0.184424 0.587896 0.076 Uiso 0.54(2) 1 calc R U P A 2
 H36F H 0.528740 -0.157745 0.665608 0.076 Uiso 0.54(2) 1 calc R U P A 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
 O1 C45 1.425(3) . ?
 O1 C46 1.409(3) . ?
 O2 C47 1.417(3) . ?
 O2 C48 1.422(3) . ?
 O3 C49 1.419(3) . ?
 O3 C50 1.416(3) . ?
 O4 C51 1.420(3) . ?
 O4 C52 1.423(3) . ?
 O5 C53 1.424(3) . ?
 O5 C54 1.419(3) . ?
 O6 C55 1.423(3) . ?
 O6 C56 1.420(3) . ?
 O7 C57 1.408(3) . ?
 O7 C58 1.427(3) . ?
 O8 C44 1.414(3) . ?
 O8 C59 1.416(3) . ?
 C44 C45 1.492(4) . ?
 C46 C47 1.507(3) . ?
 C48 C49 1.503(3) . ?
 C50 C51 1.509(3) . ?
 C52 C53 1.495(3) . ?
 C54 C55 1.502(4) . ?
 C56 C57 1.511(4) . ?
 C58 C59 1.501(4) . ?
 O9 N7 1.223(2) . ?
 O10 N7 1.226(2) . ?
 O11 N6 1.230(2) . ?
 O12 N6 1.225(2) . ?
 O13 C28 1.200(2) . ?
 O14 C27 1.470(3) . ?
 O14 C28 1.323(2) . ?
 O15 C7 1.399(2) . ?
 O15 C28 1.357(2) . ?
 O16 C13 1.228(3) . ?
 O17 C16 1.230(3) . ?
 N1 C13 1.348(3) . ?
 N1 C14 1.454(3) . ?
 N2 C16 1.357(3) . ?
 N2 C17 1.469(3) . ?
 N2 C29 1.452(3) . ?
 N3 N4 1.342(3) . ?
 N3 C20 1.491(3) . ?
 N3 C21 1.341(3) . ?
 N4 N5 1.316(3) . ?
 N5 C22 1.356(3) . ?
 N6 C6 1.474(3) . ?
 N7 C43 1.484(2) . ?
 C1 C2 1.513(3) . ?
 C2 C3 1.401(3) . ?
 C2 C8 1.412(3) . ?
 C3 C4 1.386(3) . ?
 C4 C5 1.515(3) . ?
 C4 C6 1.378(3) . ?
 C6 C7 1.404(3) . ?
 C7 C8 1.407(3) . ?
 C8 C9 1.562(3) . ?
 C9 C10 1.544(3) . ?
 C9 C11 1.544(3) . ?
 C9 C12 1.548(3) . ?
 C12 C13 1.513(3) . ?
 C14 C15 1.525(3) . ?
 C15 C16 1.515(3) . ?
 C17 C18 1.518(3) . ?
 C18 C19 1.523(3) . ?
 C19 C20 1.508(3) . ?
 C21 C22 1.355(3) . ?
 C22 C23 1.510(3) . ?
 C23 C24 1.517(3) . ?
 C24 C25 1.528(3) . ?
 C25 C26 1.515(3) . ?
 C26 C27 1.519(3) . ?
 C29 C30 1.520(3) . ?
 C30 C31 1.387(3) . ?
 C30 C43 1.392(3) . ?
 C31 C32 1.390(3) . ?
 C32 C33 1.532(3) . ?
 C32 C37 1.394(3) . ?
 C33 C34 1.516(7) . ?
 C33 C35 1.551(6) . ?
 C33 C36 1.519(6) . ?
 C33 C34A 1.524(6) . ?
 C33 C35A 1.529(6) . ?
 C33 C36A 1.537(6) . ?
 C37 C38 1.401(3) . ?
 C38 C39 1.542(3) . ?
 C38 C43 1.403(3) . ?
 C39 C40 1.544(6) . ?
 C39 C41 1.540(6) . ?
 C39 C42 1.545(6) . ?
 C39 C40A 1.547(7) . ?
 C39 C41A 1.537(8) . ?
 C39 C42A 1.546(7) . ?

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
 C46 O1 C45 110.48(18) . . ?
 C47 O2 C48 114.51(18) . . ?
 C50 O3 C49 111.97(16) . . ?
 C51 O4 C52 111.93(16) . . ?
 C54 O5 C53 111.05(18) . . ?
 C56 O6 C55 113.54(19) . . ?
 C57 O7 C58 111.2(2) . . ?
 C44 O8 C59 110.4(2) . . ?
 O8 C44 C45 109.9(2) . . ?
 O1 C45 C44 111.4(2) . . ?
 O1 C46 C47 111.30(19) . . ?
 O2 C47 C46 108.6(2) . . ?
 O2 C48 C49 113.49(18) . . ?
 O3 C49 C48 110.43(17) . . ?
 O3 C50 C51 108.41(17) . . ?
 O4 C51 C50 107.85(16) . . ?
 O4 C52 C53 109.62(17) . . ?
 O5 C53 C52 109.76(18) . . ?
 O5 C54 C55 110.7(2) . . ?
 O6 C55 C54 110.0(2) . . ?
 O6 C56 C57 116.0(2) . . ?
 O7 C57 C56 109.5(2) . . ?
 O7 C58 C59 110.0(2) . . ?
 O8 C59 C58 109.6(2) . . ?
 C28 O14 C27 115.22(16) . . ?
 C28 O15 C7 118.33(15) . . ?
 C13 N1 C14 121.31(17) . . ?
 C16 N2 C17 124.94(17) . . ?
 C16 N2 C29 117.92(16) . . ?
 C29 N2 C17 116.77(16) . . ?
 N4 N3 C20 120.4(2) . . ?
 C21 N3 N4 110.81(19) . . ?
 C21 N3 C20 128.5(2) . . ?
 N5 N4 N3 106.99(19) . . ?
 N4 N5 C22 108.51(19) . . ?
 O11 N6 C6 118.64(17) . . ?
 O12 N6 O11 123.97(18) . . ?
 O12 N6 C6 117.39(17) . . ?
 O9 N7 O10 124.21(18) . . ?
 O9 N7 C43 117.09(17) . . ?
 O10 N7 C43 118.69(16) . . ?
 C3 C2 C1 113.27(18) . . ?
 C3 C2 C8 120.41(18) . . ?
 C8 C2 C1 126.29(18) . . ?
 C4 C3 C2 124.00(19) . . ?
 C3 C4 C5 119.73(19) . . ?
 C6 C4 C3 115.76(19) . . ?
 C6 C4 C5 124.48(19) . . ?
 C4 C6 N6 118.35(18) . . ?
 C4 C6 C7 121.89(18) . . ?
 C7 C6 N6 119.74(17) . . ?
 O15 C7 C6 118.48(17) . . ?
 O15 C7 C8 118.71(17) . . ?
 C6 C7 C8 122.65(18) . . ?
 C2 C8 C9 126.94(17) . . ?
 C7 C8 C2 115.21(18) . . ?
 C7 C8 C9 117.84(17) . . ?
 C10 C9 C8 109.74(16) . . ?
 C10 C9 C11 104.43(16) . . ?
 C10 C9 C12 108.73(16) . . ?
 C11 C9 C8 115.45(17) . . ?
 C11 C9 C12 106.30(16) . . ?
 C12 C9 C8 111.76(15) . . ?
 C13 C12 C9 114.82(16) . . ?
 O16 C13 N1 122.43(19) . . ?
 O16 C13 C12 121.50(18) . . ?
 N1 C13 C12 116.05(17) . . ?
 N1 C14 C15 112.32(17) . . ?
 C16 C15 C14 110.87(16) . . ?
 O17 C16 N2 121.62(18) . . ?
 O17 C16 C15 120.80(18) . . ?
 N2 C16 C15 117.57(17) . . ?
 N2 C17 C18 113.37(16) . . ?
 C17 C18 C19 110.62(17) . . ?
 C20 C19 C18 114.62(19) . . ?
 N3 C20 C19 113.22(19) . . ?
 N3 C21 C22 105.0(2) . . ?
 N5 C22 C23 120.2(2) . . ?
 C21 C22 N5 108.7(2) . . ?
 C21 C22 C23 131.1(2) . . ?
 C22 C23 C24 115.22(19) . . ?
 C23 C24 C25 111.90(18) . . ?
 C26 C25 C24 115.73(18) . . ?
 C25 C26 C27 114.50(19) . . ?
 O14 C27 C26 111.36(17) . . ?
 O13 C28 O14 128.28(18) . . ?
 O13 C28 O15 125.39(18) . . ?
 O14 C28 O15 106.32(16) . . ?
 N2 C29 C30 113.20(16) . . ?
 C31 C30 C29 121.32(18) . . ?
 C31 C30 C43 117.76(18) . . ?
 C43 C30 C29 120.88(17) . . ?
 C30 C31 C32 121.97(18) . . ?
 C31 C32 C33 121.11(18) . . ?
 C31 C32 C37 117.62(18) . . ?
 C37 C32 C33 121.22(18) . . ?
 C32 C33 C35 108.9(4) . . ?
 C32 C33 C36A 108.3(3) . . ?
 C34 C33 C32 112.3(7) . . ?
 C34 C33 C35 107.3(6) . . ?
 C34 C33 C36 109.6(7) . . ?
 C36 C33 C32 109.6(4) . . ?
 C36 C33 C35 109.1(5) . . ?
 C34A C33 C32 110.5(5) . . ?
 C34A C33 C35A 109.4(6) . . ?
 C34A C33 C36A 106.4(5) . . ?
 C35A C33 C32 112.9(4) . . ?
 C35A C33 C36A 109.1(5) . . ?
 C32 C37 C38 123.87(18) . . ?
 C37 C38 C39 119.79(18) . . ?
 C37 C38 C43 114.92(18) . . ?
 C43 C38 C39 125.24(18) . . ?
 C38 C39 C40 112.5(8) . . ?
 C38 C39 C42 111.1(8) . . ?
 C38 C39 C40A 112.3(15) . . ?
 C38 C39 C42A 110.3(12) . . ?
 C40 C39 C42 108.3(9) . . ?
 C41 C39 C38 107.4(8) . . ?
 C41 C39 C40 110.9(8) . . ?
 C41 C39 C42 106.4(8) . . ?
 C41A C39 C38 110.6(13) . . ?
 C41A C39 C40A 109.7(14) . . ?
 C41A C39 C42A 108.0(12) . . ?
 C42A C39 C40A 105.7(12) . . ?
 C30 C43 N7 115.09(17) . . ?
 C30 C43 C38 123.83(18) . . ?
 C38 C43 N7 121.08(17) . . ?

_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  2.543
_oxdiff_exptl_absorpt_empirical_full_min  0.316
