# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_barysh23
_database_code_depnum_ccdc_archive 'CCDC 2468189'
loop_
_audit_author_name
_audit_author_address
'Ilya Yakushev'
;Kurnakov Institute of general and inorganic chemistry, RAS
Russia
;
_audit_update_record             
;
2025-06-29 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H59 N2 O2 Sb, 0.5(C6 H14)'
_chemical_formula_sum            'C55 H66 N2 O2 Sb'
_chemical_formula_weight         908.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0018 '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 0.0071 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0124 0.0068 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.4628 1.7160 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   22.677(3)
_cell_length_b                   22.677(3)
_cell_length_c                   18.449(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9487(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13874
_cell_measurement_theta_min      1.900
_cell_measurement_theta_max      27.315

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             3816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.719
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.75172
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       φ
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43275
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.900
_diffrn_reflns_theta_max         27.315
_diffrn_reflns_theta_full        26.810
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8996
_reflns_number_gt                7265
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.995

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+8.0851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00093(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8996
_refine_ls_number_parameters     584
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Sb1 Sb 0.47424(2) 0.20133(2) 0.51637(3) 0.02307(12) Uani 1 1 d . . . . .
O1 O 0.5391(2) 0.1664(2) 0.5867(3) 0.0251(11) Uani 1 1 d . . . . .
O2 O 0.39227(19) 0.2306(2) 0.4729(3) 0.0262(11) Uani 1 1 d . . . . .
N1 N 0.5724(2) 0.1906(2) 0.4557(3) 0.0212(12) Uani 1 1 d . . . . .
N2 N 0.4865(2) 0.2483(3) 0.3929(3) 0.0240(13) Uani 1 1 d . . . . .
C1 C 0.5871(3) 0.1400(3) 0.5630(4) 0.0225(14) Uani 1 1 d . . . . .
C2 C 0.6215(3) 0.1034(3) 0.6101(4) 0.0220(14) Uani 1 1 d . . . . .
C3 C 0.6679(3) 0.0740(3) 0.5793(4) 0.0240(15) Uani 1 1 d . . . . .
H3 H 0.691598 0.050179 0.610161 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6833(3) 0.0764(3) 0.5048(4) 0.0243(16) Uani 1 1 d . . . . .
C5 C 0.6524(3) 0.1153(3) 0.4625(4) 0.0217(14) Uani 1 1 d . . . . .
H5 H 0.662673 0.119610 0.412849 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6063(3) 0.1489(3) 0.4909(4) 0.0236(15) Uani 1 1 d . . . . .
C7 C 0.6045(3) 0.0957(3) 0.6890(4) 0.0253(16) Uani 1 1 d . . . . .
C8 C 0.6034(4) 0.1551(3) 0.7281(4) 0.0321(17) Uani 1 1 d . . . . .
H8A H 0.643383 0.171578 0.729523 0.048 Uiso 1 1 calc R U . . .
H8B H 0.588912 0.149671 0.777652 0.048 Uiso 1 1 calc R U . . .
H8C H 0.577303 0.182305 0.702076 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5437(3) 0.0655(4) 0.6945(4) 0.0336(18) Uani 1 1 d . . . . .
H9A H 0.513140 0.092589 0.677146 0.050 Uiso 1 1 calc R U . . .
H9B H 0.535811 0.055045 0.745104 0.050 Uiso 1 1 calc R U . . .
H9C H 0.543568 0.029726 0.664698 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6493(3) 0.0563(3) 0.7302(4) 0.0320(17) Uani 1 1 d . . . . .
H10A H 0.648768 0.016437 0.709554 0.048 Uiso 1 1 calc R U . . .
H10B H 0.638432 0.054452 0.781523 0.048 Uiso 1 1 calc R U . . .
H10C H 0.688922 0.073023 0.725383 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7327(3) 0.0359(3) 0.4777(5) 0.0282(15) Uani 1 1 d . . . . .
C12 C 0.7235(3) -0.0278(3) 0.5031(4) 0.0342(19) Uani 1 1 d . . . . .
H12A H 0.685695 -0.042519 0.484772 0.051 Uiso 1 1 calc R U . . .
H12B H 0.723393 -0.029075 0.556216 0.051 Uiso 1 1 calc R U . . .
H12C H 0.755539 -0.052623 0.484624 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7918(3) 0.0583(3) 0.5063(5) 0.0354(18) Uani 1 1 d . . . . .
H13A H 0.823274 0.031238 0.491427 0.053 Uiso 1 1 calc R U . . .
H13B H 0.790458 0.060350 0.559375 0.053 Uiso 1 1 calc R U . . .
H13C H 0.799669 0.097628 0.486597 0.053 Uiso 1 1 calc R U . . .
C14 C 0.7348(3) 0.0346(3) 0.3948(4) 0.0300(16) Uani 1 1 d . . . . .
H14A H 0.763838 0.005327 0.378858 0.045 Uiso 1 1 calc R U . . .
H14B H 0.746086 0.073604 0.376587 0.045 Uiso 1 1 calc R U . . .
H14C H 0.695842 0.024052 0.375792 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5877(3) 0.2245(3) 0.4014(4) 0.0245(15) Uani 1 1 d . . . . .
C16 C 0.6453(3) 0.2324(3) 0.3721(4) 0.0279(16) Uani 1 1 d . . . . .
H16 H 0.675509 0.205069 0.384180 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6579(3) 0.2783(3) 0.3271(4) 0.0317(17) Uani 1 1 d . . . . .
H17 H 0.696769 0.282803 0.308803 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6140(3) 0.3192(4) 0.3075(5) 0.038(2) Uani 1 1 d . . . . .
H18 H 0.624619 0.352409 0.278801 0.045 Uiso 1 1 calc R U . . .
C19 C 0.5568(3) 0.3125(3) 0.3285(4) 0.0316(17) Uani 1 1 d . . . . .
H19 H 0.527947 0.340547 0.314129 0.038 Uiso 1 1 calc R U . . .
C20 C 0.5402(3) 0.2626(3) 0.3727(4) 0.0269(16) Uani 1 1 d . . . . .
C21 C 0.4341(3) 0.2681(3) 0.3642(4) 0.0248(15) Uani 1 1 d . . . . .
C22 C 0.4259(3) 0.2927(3) 0.2951(4) 0.0251(15) Uani 1 1 d . . . . .
H22 H 0.459050 0.300282 0.265046 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3699(3) 0.3060(3) 0.2706(4) 0.0260(15) Uani 1 1 d . . . . .
C24 C 0.3225(3) 0.2902(3) 0.3141(4) 0.0265(15) Uani 1 1 d . . . . .
H24 H 0.284036 0.299349 0.296934 0.032 Uiso 1 1 calc R U . . .
C25 C 0.3267(3) 0.2627(3) 0.3796(4) 0.0245(15) Uani 1 1 d . . . . .
C26 C 0.3845(3) 0.2524(3) 0.4082(4) 0.0240(15) Uani 1 1 d . . . . .
C27 C 0.3604(3) 0.3392(3) 0.1991(4) 0.0299(17) Uani 1 1 d . . . . .
C28 C 0.3498(4) 0.4039(3) 0.2181(5) 0.0380(19) Uani 1 1 d . . . . .
H28A H 0.343908 0.426556 0.173467 0.057 Uiso 1 1 calc R U . . .
H28B H 0.384081 0.419365 0.244234 0.057 Uiso 1 1 calc R U . . .
H28C H 0.314671 0.407152 0.248727 0.057 Uiso 1 1 calc R U . . .
C29 C 0.3069(4) 0.3151(3) 0.1581(4) 0.0368(18) Uani 1 1 d . . . . .
H29A H 0.271366 0.320434 0.187509 0.055 Uiso 1 1 calc R U . . .
H29B H 0.312737 0.273005 0.148269 0.055 Uiso 1 1 calc R U . . .
H29C H 0.302480 0.336340 0.112146 0.055 Uiso 1 1 calc R U . . .
C30 C 0.4149(4) 0.3356(4) 0.1495(5) 0.041(2) Uani 1 1 d . . . . .
H30A H 0.424785 0.294192 0.140623 0.061 Uiso 1 1 calc R U . . .
H30B H 0.448319 0.355261 0.173072 0.061 Uiso 1 1 calc R U . . .
H30C H 0.406357 0.355184 0.103328 0.061 Uiso 1 1 calc R U . . .
C31 C 0.2727(3) 0.2413(3) 0.4225(4) 0.0273(16) Uani 1 1 d . . . . .
C32 C 0.2152(3) 0.2561(4) 0.3830(5) 0.042(2) Uani 1 1 d . . . . .
H32A H 0.212089 0.298947 0.376888 0.063 Uiso 1 1 calc R U . . .
H32B H 0.181650 0.241852 0.411522 0.063 Uiso 1 1 calc R U . . .
H32C H 0.215069 0.237065 0.335348 0.063 Uiso 1 1 calc R U . . .
C33 C 0.2700(3) 0.2704(3) 0.4965(4) 0.035(2) Uani 1 1 d . . . . .
H33A H 0.304644 0.258906 0.524950 0.053 Uiso 1 1 calc R U . . .
H33B H 0.234132 0.257705 0.521732 0.053 Uiso 1 1 calc R U . . .
H33C H 0.269437 0.313344 0.490683 0.053 Uiso 1 1 calc R U . . .
C34 C 0.2756(3) 0.1743(3) 0.4326(4) 0.0305(17) Uani 1 1 d . . . . .
H34A H 0.275141 0.154993 0.385109 0.046 Uiso 1 1 calc R U . . .
H34B H 0.241524 0.161109 0.461007 0.046 Uiso 1 1 calc R U . . .
H34C H 0.312006 0.163870 0.458268 0.046 Uiso 1 1 calc R U . . .
C35 C 0.4592(3) 0.1188(3) 0.4627(4) 0.0258(16) Uani 1 1 d . . . . .
C36 C 0.4528(3) 0.1153(3) 0.3878(4) 0.0274(16) Uani 1 1 d . . . . .
H36 H 0.459403 0.148860 0.358102 0.033 Uiso 1 1 calc R U . . .
C37 C 0.4366(3) 0.0620(3) 0.3577(4) 0.0311(17) Uani 1 1 d . . . . .
H37 H 0.431849 0.059006 0.306707 0.037 Uiso 1 1 calc R U . . .
C38 C 0.4274(3) 0.0136(3) 0.4000(4) 0.0324(18) Uani 1 1 d . . . . .
H38 H 0.415934 -0.022595 0.378110 0.039 Uiso 1 1 calc R U . . .
C39 C 0.4344(3) 0.0165(3) 0.4736(4) 0.0273(16) Uani 1 1 d . . . . .
H39 H 0.427983 -0.017370 0.502908 0.033 Uiso 1 1 calc R U . . .
C40 C 0.4512(3) 0.0701(3) 0.5052(4) 0.0278(16) Uani 1 1 d . . . . .
H40 H 0.457040 0.072561 0.556134 0.033 Uiso 1 1 calc R U . . .
C41 C 0.4206(3) 0.1876(3) 0.6119(4) 0.0253(15) Uani 1 1 d . . . . .
C42 C 0.3722(3) 0.1513(3) 0.6114(4) 0.0307(17) Uani 1 1 d . . . . .
H42 H 0.359745 0.133879 0.567134 0.037 Uiso 1 1 calc R U . . .
C43 C 0.3411(3) 0.1397(3) 0.6745(4) 0.0329(18) Uani 1 1 d . . . . .
H43 H 0.307776 0.114338 0.673743 0.039 Uiso 1 1 calc R U . . .
C44 C 0.3595(3) 0.1655(4) 0.7390(5) 0.036(2) Uani 1 1 d . . . . .
H44 H 0.338796 0.157546 0.782613 0.043 Uiso 1 1 calc R U . . .
C45 C 0.4070(3) 0.2023(4) 0.7400(4) 0.0390(19) Uani 1 1 d . . . . .
H45 H 0.418957 0.220215 0.784181 0.047 Uiso 1 1 calc R U . . .
C46 C 0.4381(3) 0.2137(3) 0.6767(4) 0.0321(17) Uani 1 1 d . . . . .
H46 H 0.471279 0.239289 0.677595 0.039 Uiso 1 1 calc R U . . .
C47 C 0.5023(3) 0.2897(3) 0.5422(4) 0.0266(15) Uani 1 1 d . . . . .
C48 C 0.5596(3) 0.3016(3) 0.5621(4) 0.0309(16) Uani 1 1 d . . . . .
H48 H 0.588288 0.271061 0.562340 0.037 Uiso 1 1 calc R U . . .
C49 C 0.5750(3) 0.3588(3) 0.5818(5) 0.0368(19) Uani 1 1 d . . . . .
H49 H 0.614536 0.367654 0.594741 0.044 Uiso 1 1 calc R U . . .
C50 C 0.5331(4) 0.4022(3) 0.5825(5) 0.040(2) Uani 1 1 d . . . . .
H50 H 0.543677 0.441061 0.596799 0.049 Uiso 1 1 calc R U . . .
C51 C 0.4763(4) 0.3902(3) 0.5630(5) 0.0402(19) Uani 1 1 d . . . . .
H51 H 0.447659 0.420776 0.563568 0.048 Uiso 1 1 calc R U . . .
C52 C 0.4600(3) 0.3336(3) 0.5422(5) 0.0349(18) Uani 1 1 d . . . . .
H52 H 0.420558 0.325268 0.528227 0.042 Uiso 1 1 calc R U . . .
C1S C 0.4110(17) 0.3730(15) 0.873(3) 0.101(9) Uani 0.5 1 d D U P A -1
H1SA H 0.374804 0.361860 0.847220 0.151 Uiso 0.5 1 calc R U P A -1
H1SB H 0.401353 0.384945 0.922416 0.151 Uiso 0.5 1 calc R U P A -1
H1SC H 0.438006 0.339268 0.874018 0.151 Uiso 0.5 1 calc R U P A -1
C2S C 0.4408(12) 0.4249(12) 0.8328(18) 0.093(7) Uani 0.5 1 d D U P A -1
H2SA H 0.466798 0.409355 0.794165 0.112 Uiso 0.5 1 calc R U P A -1
H2SB H 0.410180 0.449681 0.809588 0.112 Uiso 0.5 1 calc R U P A -1
C3S C 0.4770(16) 0.4626(16) 0.8846(18) 0.100(7) Uani 0.5 1 d D U P A -1
H3SA H 0.507342 0.437865 0.908250 0.120 Uiso 0.5 1 calc R U P A -1
H3SB H 0.450941 0.478785 0.922792 0.120 Uiso 0.5 1 calc R U P A -1
C4S C 0.507(2) 0.5135(18) 0.8437(19) 0.112(9) Uani 0.5 1 d D U P A -1
H4SA H 0.476842 0.537430 0.818194 0.135 Uiso 0.5 1 calc R U P A -1
H4SB H 0.534603 0.497548 0.807108 0.135 Uiso 0.5 1 calc R U P A -1
C5S C 0.541(2) 0.5525(19) 0.899(2) 0.122(10) Uani 0.5 1 d D U P A -1
H5SA H 0.512197 0.566743 0.935165 0.147 Uiso 0.5 1 calc R U P A -1
H5SB H 0.569528 0.527069 0.924256 0.147 Uiso 0.5 1 calc R U P A -1
C6S C 0.574(2) 0.606(2) 0.869(3) 0.131(14) Uani 0.5 1 d D U P A -1
H6SA H 0.553247 0.621119 0.826252 0.197 Uiso 0.5 1 calc R U P A -1
H6SB H 0.614002 0.594001 0.855177 0.197 Uiso 0.5 1 calc R U P A -1
H6SC H 0.575907 0.636500 0.906197 0.197 Uiso 0.5 1 calc R U P A -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
Sb1 O1 2.116(5) . ?
Sb1 O2 2.131(4) . ?
Sb1 C35 2.144(7) . ?
Sb1 C47 2.157(7) . ?
Sb1 C41 2.165(7) . ?
Sb1 N1 2.504(5) . ?
Sb1 N2 2.530(6) . ?
O1 C1 1.316(8) . ?
O2 C26 1.305(9) . ?
N1 C15 1.310(9) . ?
N1 C6 1.380(8) . ?
N2 C20 1.314(9) . ?
N2 C21 1.377(9) . ?
C1 C6 1.414(10) . ?
C1 C2 1.433(9) . ?
C2 C3 1.370(10) . ?
C2 C7 1.516(10) . ?
C3 C4 1.421(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(9) . ?
C4 C11 1.532(9) . ?
C5 C6 1.396(9) . ?
C5 H5 0.9500 . ?
C7 C8 1.530(10) . ?
C7 C9 1.542(10) . ?
C7 C10 1.551(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.529(9) . ?
C11 C14 1.531(11) . ?
C11 C12 1.533(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.426(10) . ?
C15 C20 1.478(10) . ?
C16 C17 1.362(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.408(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.363(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.445(10) . ?
C19 H19 0.9500 . ?
C21 C22 1.403(10) . ?
C21 C26 1.433(10) . ?
C22 C23 1.382(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(10) . ?
C23 C27 1.534(10) . ?
C24 C25 1.364(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.430(10) . ?
C25 C31 1.537(10) . ?
C27 C28 1.526(11) . ?
C27 C29 1.530(11) . ?
C27 C30 1.541(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.517(10) . ?
C31 C32 1.532(10) . ?
C31 C34 1.534(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.368(10) . ?
C35 C36 1.391(10) . ?
C36 C37 1.380(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.363(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.370(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.400(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.373(10) . ?
C41 C46 1.391(10) . ?
C42 C43 1.386(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.363(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(11) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.376(10) . ?
C47 C52 1.383(10) . ?
C48 C49 1.392(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.368(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.366(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.388(11) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C1S C2S 1.55(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.52(2) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.54(2) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.55(3) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.53(3) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 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
O1 Sb1 O2 162.60(18) . . ?
O1 Sb1 C35 93.9(2) . . ?
O2 Sb1 C35 87.7(2) . . ?
O1 Sb1 C47 90.4(2) . . ?
O2 Sb1 C47 92.9(2) . . ?
C35 Sb1 C47 163.8(3) . . ?
O1 Sb1 C41 80.6(2) . . ?
O2 Sb1 C41 82.0(2) . . ?
C35 Sb1 C41 99.3(3) . . ?
C47 Sb1 C41 96.9(3) . . ?
O1 Sb1 N1 67.62(18) . . ?
O2 Sb1 N1 129.65(18) . . ?
C35 Sb1 N1 81.4(2) . . ?
C47 Sb1 N1 85.8(2) . . ?
C41 Sb1 N1 148.2(2) . . ?
O1 Sb1 N2 129.30(17) . . ?
O2 Sb1 N2 68.03(18) . . ?
C35 Sb1 N2 88.2(2) . . ?
C47 Sb1 N2 77.0(2) . . ?
C41 Sb1 N2 148.8(2) . . ?
N1 Sb1 N2 62.67(17) . . ?
C1 O1 Sb1 122.8(4) . . ?
C26 O2 Sb1 125.5(4) . . ?
C15 N1 C6 128.0(6) . . ?
C15 N1 Sb1 121.3(4) . . ?
C6 N1 Sb1 110.5(4) . . ?
C20 N2 C21 127.6(6) . . ?
C20 N2 Sb1 117.5(4) . . ?
C21 N2 Sb1 112.9(4) . . ?
O1 C1 C6 120.1(6) . . ?
O1 C1 C2 120.8(6) . . ?
C6 C1 C2 119.1(6) . . ?
C3 C2 C1 116.7(6) . . ?
C3 C2 C7 122.5(6) . . ?
C1 C2 C7 120.7(6) . . ?
C2 C3 C4 124.9(6) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C5 C4 C3 116.8(6) . . ?
C5 C4 C11 125.1(7) . . ?
C3 C4 C11 118.2(6) . . ?
C4 C5 C6 121.4(7) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
N1 C6 C5 127.8(7) . . ?
N1 C6 C1 111.7(6) . . ?
C5 C6 C1 120.4(6) . . ?
C2 C7 C8 110.8(6) . . ?
C2 C7 C9 109.9(6) . . ?
C8 C7 C9 110.2(6) . . ?
C2 C7 C10 111.8(6) . . ?
C8 C7 C10 106.7(6) . . ?
C9 C7 C10 107.3(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 108.9(6) . . ?
C13 C11 C4 109.2(6) . . ?
C14 C11 C4 111.1(6) . . ?
C13 C11 C12 109.1(6) . . ?
C14 C11 C12 107.0(6) . . ?
C4 C11 C12 111.5(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 127.3(6) . . ?
N1 C15 C20 115.2(6) . . ?
C16 C15 C20 117.3(6) . . ?
C17 C16 C15 121.2(7) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 120.9(7) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 121.7(7) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 119.8(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
N2 C20 C19 126.5(7) . . ?
N2 C20 C15 115.4(6) . . ?
C19 C20 C15 118.0(6) . . ?
N2 C21 C22 126.4(7) . . ?
N2 C21 C26 112.3(6) . . ?
C22 C21 C26 120.6(6) . . ?
C23 C22 C21 120.4(7) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 117.8(7) . . ?
C22 C23 C27 121.2(6) . . ?
C24 C23 C27 121.0(6) . . ?
C25 C24 C23 125.1(7) . . ?
C25 C24 H24 117.4 . . ?
C23 C24 H24 117.4 . . ?
C24 C25 C26 117.8(7) . . ?
C24 C25 C31 123.0(6) . . ?
C26 C25 C31 119.2(6) . . ?
O2 C26 C25 121.6(6) . . ?
O2 C26 C21 120.4(6) . . ?
C25 C26 C21 118.0(7) . . ?
C28 C27 C29 109.4(6) . . ?
C28 C27 C23 107.3(6) . . ?
C29 C27 C23 111.1(6) . . ?
C28 C27 C30 108.2(6) . . ?
C29 C27 C30 108.9(7) . . ?
C23 C27 C30 111.8(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 107.4(6) . . ?
C33 C31 C34 108.9(6) . . ?
C32 C31 C34 108.1(6) . . ?
C33 C31 C25 111.0(6) . . ?
C32 C31 C25 111.4(6) . . ?
C34 C31 C25 109.9(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 120.6(7) . . ?
C40 C35 Sb1 117.5(5) . . ?
C36 C35 Sb1 121.7(5) . . ?
C37 C36 C35 118.6(7) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C38 C37 C36 121.1(7) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 120.7(7) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 119.1(7) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C35 C40 C39 119.9(7) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C46 119.3(7) . . ?
C42 C41 Sb1 122.0(5) . . ?
C46 C41 Sb1 118.5(5) . . ?
C41 C42 C43 121.0(7) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C44 119.1(7) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C45 C44 C43 120.5(7) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.2(7) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 119.9(7) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
C48 C47 C52 121.0(7) . . ?
C48 C47 Sb1 121.3(5) . . ?
C52 C47 Sb1 117.7(5) . . ?
C47 C48 C49 119.2(7) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C50 C49 C48 120.0(7) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.5(7) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 120.5(7) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C51 118.7(7) . . ?
C47 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C2S C1S 111(3) . . ?
C3S C2S H2SA 109.4 . . ?
C1S C2S H2SA 109.4 . . ?
C3S C2S H2SB 109.4 . . ?
C1S C2S H2SB 109.4 . . ?
H2SA C2S H2SB 108.0 . . ?
C2S C3S C4S 111(3) . . ?
C2S C3S H3SA 109.5 . . ?
C4S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 108.1 . . ?
C3S C4S C5S 109(3) . . ?
C3S C4S H4SA 109.9 . . ?
C5S C4S H4SA 109.9 . . ?
C3S C4S H4SB 109.9 . . ?
C5S C4S H4SB 109.9 . . ?
H4SA C4S H4SB 108.3 . . ?
C6S C5S C4S 117(4) . . ?
C6S C5S H5SA 107.9 . . ?
C4S C5S H5SA 107.9 . . ?
C6S C5S H5SB 107.9 . . ?
C4S C5S H5SB 107.9 . . ?
H5SA C5S H5SB 107.2 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 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
Sb1 O1 C1 C6 18.8(8) . . . . ?
Sb1 O1 C1 C2 -162.8(5) . . . . ?
O1 C1 C2 C3 174.9(6) . . . . ?
C6 C1 C2 C3 -6.7(9) . . . . ?
O1 C1 C2 C7 -2.0(10) . . . . ?
C6 C1 C2 C7 176.3(6) . . . . ?
C1 C2 C3 C4 -1.4(10) . . . . ?
C7 C2 C3 C4 175.5(6) . . . . ?
C2 C3 C4 C5 6.3(10) . . . . ?
C2 C3 C4 C11 -173.8(6) . . . . ?
C3 C4 C5 C6 -2.9(9) . . . . ?
C11 C4 C5 C6 177.1(6) . . . . ?
C15 N1 C6 C5 -29.3(11) . . . . ?
Sb1 N1 C6 C5 155.5(5) . . . . ?
C15 N1 C6 C1 153.7(7) . . . . ?
Sb1 N1 C6 C1 -21.5(6) . . . . ?
C4 C5 C6 N1 178.2(6) . . . . ?
C4 C5 C6 C1 -5.0(9) . . . . ?
O1 C1 C6 N1 5.6(8) . . . . ?
C2 C1 C6 N1 -172.8(6) . . . . ?
O1 C1 C6 C5 -171.7(6) . . . . ?
C2 C1 C6 C5 10.0(9) . . . . ?
C3 C2 C7 C8 124.4(7) . . . . ?
C1 C2 C7 C8 -58.8(8) . . . . ?
C3 C2 C7 C9 -113.5(7) . . . . ?
C1 C2 C7 C9 63.3(8) . . . . ?
C3 C2 C7 C10 5.6(9) . . . . ?
C1 C2 C7 C10 -177.7(6) . . . . ?
C5 C4 C11 C13 108.3(8) . . . . ?
C3 C4 C11 C13 -71.7(8) . . . . ?
C5 C4 C11 C14 -11.9(9) . . . . ?
C3 C4 C11 C14 168.1(6) . . . . ?
C5 C4 C11 C12 -131.2(7) . . . . ?
C3 C4 C11 C12 48.9(8) . . . . ?
C6 N1 C15 C16 -9.4(12) . . . . ?
Sb1 N1 C15 C16 165.4(6) . . . . ?
C6 N1 C15 C20 176.7(6) . . . . ?
Sb1 N1 C15 C20 -8.5(8) . . . . ?
N1 C15 C16 C17 -164.8(7) . . . . ?
C20 C15 C16 C17 9.0(11) . . . . ?
C15 C16 C17 C18 -0.7(12) . . . . ?
C16 C17 C18 C19 -4.4(13) . . . . ?
C17 C18 C19 C20 0.6(12) . . . . ?
C21 N2 C20 C19 16.4(12) . . . . ?
Sb1 N2 C20 C19 -146.1(6) . . . . ?
C21 N2 C20 C15 -166.5(7) . . . . ?
Sb1 N2 C20 C15 31.1(8) . . . . ?
C18 C19 C20 N2 -175.2(8) . . . . ?
C18 C19 C20 C15 7.8(11) . . . . ?
N1 C15 C20 N2 -15.1(9) . . . . ?
C16 C15 C20 N2 170.3(7) . . . . ?
N1 C15 C20 C19 162.3(7) . . . . ?
C16 C15 C20 C19 -12.3(10) . . . . ?
C20 N2 C21 C22 21.0(12) . . . . ?
Sb1 N2 C21 C22 -175.8(6) . . . . ?
C20 N2 C21 C26 -168.7(7) . . . . ?
Sb1 N2 C21 C26 -5.5(7) . . . . ?
N2 C21 C22 C23 174.1(7) . . . . ?
C26 C21 C22 C23 4.6(10) . . . . ?
C21 C22 C23 C24 -4.6(10) . . . . ?
C21 C22 C23 C27 173.0(7) . . . . ?
C22 C23 C24 C25 0.2(11) . . . . ?
C27 C23 C24 C25 -177.4(7) . . . . ?
C23 C24 C25 C26 4.1(11) . . . . ?
C23 C24 C25 C31 -174.4(7) . . . . ?
Sb1 O2 C26 C25 170.5(5) . . . . ?
Sb1 O2 C26 C21 -11.1(9) . . . . ?
C24 C25 C26 O2 174.5(6) . . . . ?
C31 C25 C26 O2 -6.9(10) . . . . ?
C24 C25 C26 C21 -4.0(9) . . . . ?
C31 C25 C26 C21 174.6(6) . . . . ?
N2 C21 C26 O2 10.4(9) . . . . ?
C22 C21 C26 O2 -178.6(6) . . . . ?
N2 C21 C26 C25 -171.1(6) . . . . ?
C22 C21 C26 C25 -0.2(10) . . . . ?
C22 C23 C27 C28 -98.8(8) . . . . ?
C24 C23 C27 C28 78.7(8) . . . . ?
C22 C23 C27 C29 141.6(7) . . . . ?
C24 C23 C27 C29 -40.9(9) . . . . ?
C22 C23 C27 C30 19.8(10) . . . . ?
C24 C23 C27 C30 -162.8(7) . . . . ?
C24 C25 C31 C33 -120.7(8) . . . . ?
C26 C25 C31 C33 60.7(8) . . . . ?
C24 C25 C31 C32 -1.1(10) . . . . ?
C26 C25 C31 C32 -179.7(6) . . . . ?
C24 C25 C31 C34 118.7(7) . . . . ?
C26 C25 C31 C34 -59.8(8) . . . . ?
C40 C35 C36 C37 1.8(10) . . . . ?
Sb1 C35 C36 C37 -172.8(5) . . . . ?
C35 C36 C37 C38 -0.4(11) . . . . ?
C36 C37 C38 C39 -0.5(11) . . . . ?
C37 C38 C39 C40 0.1(11) . . . . ?
C36 C35 C40 C39 -2.2(10) . . . . ?
Sb1 C35 C40 C39 172.5(5) . . . . ?
C38 C39 C40 C35 1.3(10) . . . . ?
C46 C41 C42 C43 -1.0(11) . . . . ?
Sb1 C41 C42 C43 175.0(6) . . . . ?
C41 C42 C43 C44 0.3(12) . . . . ?
C42 C43 C44 C45 0.6(12) . . . . ?
C43 C44 C45 C46 -0.8(12) . . . . ?
C44 C45 C46 C41 0.1(12) . . . . ?
C42 C41 C46 C45 0.7(11) . . . . ?
Sb1 C41 C46 C45 -175.4(6) . . . . ?
C52 C47 C48 C49 -0.5(11) . . . . ?
Sb1 C47 C48 C49 -176.8(6) . . . . ?
C47 C48 C49 C50 1.2(12) . . . . ?
C48 C49 C50 C51 -1.0(13) . . . . ?
C49 C50 C51 C52 0.2(14) . . . . ?
C48 C47 C52 C51 -0.3(11) . . . . ?
Sb1 C47 C52 C51 176.1(6) . . . . ?
C50 C51 C52 C47 0.5(13) . . . . ?
C1S C2S C3S C4S 179(3) . . . . ?
C2S C3S C4S C5S 177(3) . . . . ?
C3S C4S C5S C6S 180(4) . . . . ?

_refine_diff_density_max         0.468
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_barysh31
_database_code_depnum_ccdc_archive 'CCDC 2468190'
loop_
_audit_author_name
_audit_author_address
'Ilya Yakushev'
;Kurnakov Institute of general and inorganic chemistry, RAS
Russia
;
_audit_update_record             
;
2025-06-29 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65.50 H77 N2 O2 Sb'
_chemical_formula_sum            'C65.50 H77 N2 O2 Sb'
_chemical_formula_weight         1046.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0018 '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 0.0071 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0124 0.0068 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.4628 1.7160 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   10.3867(14)
_cell_length_b                   28.242(2)
_cell_length_c                   18.7780(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.676(9)
_cell_angle_gamma                90
_cell_volume                     5490.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    42773
_cell_measurement_theta_min      1.381
_cell_measurement_theta_max      30.538

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             2204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.631
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.75172
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       φ
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            105549
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.381
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_full        26.810
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14164
_reflns_number_gt                11747
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     empirical
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00252(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14164
_refine_ls_number_parameters     683
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Sb1 Sb 0.37411(2) 0.31847(2) 0.66673(2) 0.01761(5) Uani 1 1 d . . . . .
O1 O 0.25775(12) 0.26928(4) 0.60512(6) 0.0200(2) Uani 1 1 d . . . . .
O2 O 0.49668(12) 0.35002(4) 0.74937(6) 0.0194(2) Uani 1 1 d . . . . .
N1 N 0.27179(15) 0.35413(6) 0.55085(8) 0.0209(3) Uani 1 1 d . . . . .
N2 N 0.44320(15) 0.40072(6) 0.63382(8) 0.0213(3) Uani 1 1 d . . . . .
C1 C 0.18770(17) 0.27789(6) 0.54446(9) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.11422(17) 0.24149(6) 0.50796(9) 0.0196(3) Uani 1 1 d . . . . .
C3 C 0.04255(17) 0.25378(7) 0.44508(9) 0.0212(3) Uani 1 1 d . . . . .
H3 H -0.007060 0.229644 0.420628 0.025 Uiso 1 1 calc R U . . .
C4 C 0.03805(18) 0.29945(7) 0.41492(9) 0.0209(3) Uani 1 1 d . . . . .
C5 C 0.11071(18) 0.33413(7) 0.45023(9) 0.0214(3) Uani 1 1 d . . . . .
H5 H 0.109913 0.365415 0.431594 0.026 Uiso 1 1 calc R U . . .
C6 C 0.18620(18) 0.32358(6) 0.51376(9) 0.0198(3) Uani 1 1 d . . . . .
C7 C 0.12091(19) 0.19047(7) 0.53556(10) 0.0236(4) Uani 1 1 d . . . . .
C8 C 0.0775(2) 0.18807(8) 0.61185(11) 0.0308(4) Uani 1 1 d . . . . .
H8A H 0.135188 0.207510 0.643738 0.046 Uiso 1 1 calc R U . . .
H8B H 0.080753 0.155163 0.628470 0.046 Uiso 1 1 calc R U . . .
H8C H -0.011072 0.200001 0.611962 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2601(2) 0.17204(7) 0.53484(12) 0.0316(4) Uani 1 1 d . . . . .
H9A H 0.285197 0.171781 0.485647 0.047 Uiso 1 1 calc R U . . .
H9B H 0.265211 0.139825 0.554257 0.047 Uiso 1 1 calc R U . . .
H9C H 0.318624 0.192767 0.564143 0.047 Uiso 1 1 calc R U . . .
C10 C 0.0322(2) 0.15771(7) 0.48862(12) 0.0335(5) Uani 1 1 d . . . . .
H10A H -0.056721 0.169477 0.487062 0.050 Uiso 1 1 calc R U . . .
H10B H 0.036030 0.125649 0.508665 0.050 Uiso 1 1 calc R U . . .
H10C H 0.060647 0.157043 0.440136 0.050 Uiso 1 1 calc R U . . .
C11 C -0.04312(19) 0.30865(7) 0.34424(10) 0.0236(4) Uani 1 1 d . . . . .
C12 C -0.0066(3) 0.35510(9) 0.31029(12) 0.0410(6) Uani 1 1 d . . . . .
H12A H -0.029211 0.381534 0.340699 0.061 Uiso 1 1 calc R U . . .
H12B H -0.053599 0.358201 0.263109 0.061 Uiso 1 1 calc R U . . .
H12C H 0.086536 0.355510 0.305183 0.061 Uiso 1 1 calc R U . . .
C13 C -0.0206(3) 0.26931(9) 0.29041(11) 0.0393(5) Uani 1 1 d . . . . .
H13A H -0.066640 0.276992 0.244224 0.059 Uiso 1 1 calc R U . . .
H13B H -0.052756 0.239204 0.307894 0.059 Uiso 1 1 calc R U . . .
H13C H 0.072073 0.266586 0.284689 0.059 Uiso 1 1 calc R U . . .
C14 C -0.1862(2) 0.30892(11) 0.35759(12) 0.0416(6) Uani 1 1 d . . . . .
H14A H -0.203491 0.335256 0.389435 0.062 Uiso 1 1 calc R U . . .
H14B H -0.208552 0.278964 0.379856 0.062 Uiso 1 1 calc R U . . .
H14C H -0.238344 0.312723 0.312064 0.062 Uiso 1 1 calc R U . . .
C15 C 0.2954(2) 0.39719(7) 0.53335(10) 0.0254(4) Uani 1 1 d . . . . .
H15 H 0.251096 0.411823 0.492908 0.030 Uiso 1 1 calc R U . . .
C16 C 0.39255(19) 0.42211(7) 0.57814(10) 0.0253(4) Uani 1 1 d . . . . .
H16 H 0.418126 0.453325 0.566782 0.030 Uiso 1 1 calc R U . . .
C17 C 0.53648(18) 0.41919(7) 0.68278(9) 0.0216(3) Uani 1 1 d . . . . .
C18 C 0.60423(19) 0.46142(7) 0.67447(10) 0.0242(4) Uani 1 1 d . . . . .
H18 H 0.591357 0.478730 0.631092 0.029 Uiso 1 1 calc R U . . .
C19 C 0.68921(19) 0.47798(7) 0.72868(10) 0.0240(4) Uani 1 1 d . . . . .
C20 C 0.70178(17) 0.45145(6) 0.79267(9) 0.0212(3) Uani 1 1 d . . . . .
H20 H 0.756489 0.463715 0.831324 0.025 Uiso 1 1 calc R U . . .
C21 C 0.64011(17) 0.40889(6) 0.80303(9) 0.0198(3) Uani 1 1 d . . . . .
C22 C 0.55678(17) 0.39109(6) 0.74497(9) 0.0199(3) Uani 1 1 d . . . . .
C23 C 0.7637(2) 0.52441(7) 0.72284(11) 0.0287(4) Uani 1 1 d . . . . .
C24 C 0.9081(2) 0.51591(8) 0.74096(12) 0.0339(5) Uani 1 1 d . . . . .
H24A H 0.922301 0.503751 0.789852 0.051 Uiso 1 1 calc R U . . .
H24B H 0.955082 0.545768 0.737080 0.051 Uiso 1 1 calc R U . . .
H24C H 0.939454 0.492749 0.707560 0.051 Uiso 1 1 calc R U . . .
C25 C 0.7138(3) 0.56057(8) 0.77483(14) 0.0407(5) Uani 1 1 d . . . . .
H25A H 0.622344 0.567040 0.761528 0.061 Uiso 1 1 calc R U . . .
H25B H 0.763416 0.589989 0.772723 0.061 Uiso 1 1 calc R U . . .
H25C H 0.723869 0.547802 0.823494 0.061 Uiso 1 1 calc R U . . .
C26 C 0.7457(3) 0.54491(9) 0.64714(13) 0.0455(6) Uani 1 1 d . . . . .
H26A H 0.774054 0.521641 0.612993 0.068 Uiso 1 1 calc R U . . .
H26B H 0.797255 0.573836 0.644653 0.068 Uiso 1 1 calc R U . . .
H26C H 0.654300 0.552351 0.635365 0.068 Uiso 1 1 calc R U . . .
C27 C 0.65514(18) 0.38185(7) 0.87418(9) 0.0213(3) Uani 1 1 d . . . . .
C28 C 0.7139(2) 0.33256(7) 0.86341(10) 0.0248(4) Uani 1 1 d . . . . .
H28A H 0.655275 0.313984 0.830796 0.037 Uiso 1 1 calc R U . . .
H28B H 0.726549 0.316307 0.909554 0.037 Uiso 1 1 calc R U . . .
H28C H 0.797289 0.336034 0.843016 0.037 Uiso 1 1 calc R U . . .
C29 C 0.52282(19) 0.37605(8) 0.90392(10) 0.0278(4) Uani 1 1 d . . . . .
H29A H 0.462731 0.361025 0.867810 0.042 Uiso 1 1 calc R U . . .
H29B H 0.489480 0.407224 0.916110 0.042 Uiso 1 1 calc R U . . .
H29C H 0.531717 0.356197 0.946842 0.042 Uiso 1 1 calc R U . . .
C30 C 0.74270(19) 0.40829(7) 0.93024(10) 0.0248(4) Uani 1 1 d . . . . .
H30A H 0.750495 0.390029 0.974757 0.037 Uiso 1 1 calc R U . . .
H30B H 0.705349 0.439399 0.939101 0.037 Uiso 1 1 calc R U . . .
H30C H 0.828391 0.412410 0.912802 0.037 Uiso 1 1 calc R U . . .
C31 C 0.21306(17) 0.35407(6) 0.70557(9) 0.0204(3) Uani 1 1 d . . . . .
C32 C 0.09374(19) 0.33211(7) 0.69939(10) 0.0258(4) Uani 1 1 d . . . . .
H32 H 0.081906 0.303676 0.672627 0.031 Uiso 1 1 calc R U . . .
C33 C -0.0090(2) 0.35165(8) 0.73239(11) 0.0292(4) Uani 1 1 d . . . . .
H33 H -0.091135 0.336656 0.727614 0.035 Uiso 1 1 calc R U . . .
C34 C 0.0075(2) 0.39253(8) 0.77186(11) 0.0307(4) Uani 1 1 d . . . . .
H34 H -0.062855 0.405565 0.794608 0.037 Uiso 1 1 calc R U . . .
C35 C 0.1268(2) 0.41464(8) 0.77837(12) 0.0332(4) Uani 1 1 d . . . . .
H35 H 0.138448 0.442915 0.805528 0.040 Uiso 1 1 calc R U . . .
C36 C 0.22941(19) 0.39545(7) 0.74519(11) 0.0279(4) Uani 1 1 d . . . . .
H36 H 0.311194 0.410700 0.749611 0.034 Uiso 1 1 calc R U . . .
C37 C 0.53340(18) 0.30116(7) 0.60708(9) 0.0202(3) Uani 1 1 d . . . . .
C38 C 0.65562(19) 0.29760(7) 0.64298(10) 0.0247(4) Uani 1 1 d . . . . .
H38 H 0.668119 0.305687 0.692163 0.030 Uiso 1 1 calc R U . . .
C39 C 0.75914(19) 0.28222(8) 0.60688(10) 0.0284(4) Uani 1 1 d . . . . .
H39 H 0.842405 0.279635 0.631546 0.034 Uiso 1 1 calc R U . . .
C40 C 0.7418(2) 0.27059(8) 0.53497(11) 0.0303(4) Uani 1 1 d . . . . .
H40 H 0.813064 0.260439 0.510177 0.036 Uiso 1 1 calc R U . . .
C41 C 0.6197(2) 0.27392(8) 0.49958(10) 0.0307(4) Uani 1 1 d . . . . .
H41 H 0.607198 0.265827 0.450402 0.037 Uiso 1 1 calc R U . . .
C42 C 0.51594(19) 0.28894(8) 0.53542(10) 0.0264(4) Uani 1 1 d . . . . .
H42 H 0.432442 0.290891 0.510864 0.032 Uiso 1 1 calc R U . . .
C43 C 0.38541(17) 0.26094(6) 0.74113(9) 0.0208(3) Uani 1 1 d . . . . .
C44 C 0.4381(2) 0.21762(7) 0.72413(10) 0.0260(4) Uani 1 1 d . . . . .
H44 H 0.469443 0.213272 0.678447 0.031 Uiso 1 1 calc R U . . .
C45 C 0.4457(2) 0.18044(7) 0.77299(12) 0.0326(4) Uani 1 1 d . . . . .
H45 H 0.482868 0.151088 0.760827 0.039 Uiso 1 1 calc R U . . .
C46 C 0.3990(2) 0.18641(8) 0.83929(12) 0.0331(5) Uani 1 1 d . . . . .
H46 H 0.403617 0.161105 0.872735 0.040 Uiso 1 1 calc R U . . .
C47 C 0.3455(2) 0.22922(8) 0.85682(10) 0.0298(4) Uani 1 1 d . . . . .
H47 H 0.312918 0.233175 0.902277 0.036 Uiso 1 1 calc R U . . .
C48 C 0.33900(18) 0.26655(7) 0.80841(9) 0.0243(4) Uani 1 1 d . . . . .
H48 H 0.302896 0.295970 0.821103 0.029 Uiso 1 1 calc R U . . .
C1S C 0.9093(6) 0.5164(2) 1.0065(4) 0.0378(12) Uani 0.5 1 d . . P A -1
C2S C 0.9595(10) 0.4838(3) 1.0559(4) 0.0428(19) Uani 0.5 1 d . . P A -1
H2S H 0.911586 0.474453 1.094514 0.051 Uiso 0.5 1 calc R U P A -1
C3S C 1.0812(8) 0.4649(3) 1.0485(5) 0.052(2) Uani 0.5 1 d . . P A -1
H3S H 1.117705 0.443224 1.083240 0.063 Uiso 0.5 1 calc R U P A -1
C4S C 1.1502(8) 0.4773(3) 0.9906(5) 0.0497(18) Uani 0.5 1 d . . P A -1
H4S H 1.232516 0.463566 0.985647 0.060 Uiso 0.5 1 calc R U P A -1
C5S C 1.1004(8) 0.5086(3) 0.9417(6) 0.0468(18) Uani 0.5 1 d . . P A -1
H5S H 1.147636 0.517274 0.902491 0.056 Uiso 0.5 1 calc R U P A -1
C6S C 0.9804(8) 0.5281(2) 0.9490(4) 0.0331(14) Uani 0.5 1 d . . P A -1
H6S H 0.945423 0.549931 0.914132 0.040 Uiso 0.5 1 calc R U P A -1
C7S C 0.7778(6) 0.5374(2) 1.0152(3) 0.0470(12) Uani 0.5 1 d . . P A -1
H7SA H 0.787855 0.567465 1.041164 0.070 Uiso 0.5 1 calc R U P A -1
H7SB H 0.727303 0.515388 1.042185 0.070 Uiso 0.5 1 calc R U P A -1
H7SC H 0.732826 0.542985 0.968063 0.070 Uiso 0.5 1 calc R U P A -1
C8S C 0.3506(2) 0.59890(9) 0.86137(12) 0.0392(5) Uani 1 1 d . . . . .
C9S C 0.2917(3) 0.57324(11) 0.80440(16) 0.0534(7) Uani 1 1 d . . . . .
H9S H 0.229617 0.588452 0.772178 0.064 Uiso 1 1 calc R U . . .
C10S C 0.3209(3) 0.52651(11) 0.79355(14) 0.0494(6) Uani 1 1 d . . . . .
H10S H 0.278767 0.509932 0.754253 0.059 Uiso 1 1 calc R U . . .
C11S C 0.4102(3) 0.50359(11) 0.83884(14) 0.0484(6) Uani 1 1 d . . . . .
H11S H 0.430309 0.471231 0.831545 0.058 Uiso 1 1 calc R U . . .
C12S C 0.4695(3) 0.52825(12) 0.89464(16) 0.0600(8) Uani 1 1 d . . . . .
H12S H 0.530955 0.512757 0.926874 0.072 Uiso 1 1 calc R U . . .
C13S C 0.4415(3) 0.57558(11) 0.90505(14) 0.0499(7) Uani 1 1 d . . . . .
H13S H 0.486394 0.592218 0.943403 0.060 Uiso 1 1 calc R U . . .
C14S C 0.3154(3) 0.64954(11) 0.87406(16) 0.0549(7) Uani 1 1 d . . . . .
H14D H 0.231638 0.650833 0.894515 0.082 Uiso 1 1 calc R U . . .
H14E H 0.310057 0.666806 0.828646 0.082 Uiso 1 1 calc R U . . .
H14F H 0.381546 0.664076 0.907322 0.082 Uiso 1 1 calc R U . . .
C15S C 0.8334(3) 0.42531(10) 0.51093(13) 0.0444(6) Uani 1 1 d . . . . .
C16S C 0.8718(3) 0.45422(12) 0.45720(14) 0.0520(7) Uani 1 1 d . . . . .
H16S H 0.957221 0.466487 0.460598 0.062 Uiso 1 1 calc R U . . .
C17S C 0.7891(3) 0.46555(12) 0.39911(15) 0.0553(7) Uani 1 1 d . . . . .
H17S H 0.817292 0.485753 0.363037 0.066 Uiso 1 1 calc R U . . .
C18S C 0.6642(3) 0.44761(11) 0.39278(14) 0.0483(6) Uani 1 1 d . . . . .
H18S H 0.606609 0.455152 0.352460 0.058 Uiso 1 1 calc R U . . .
C19S C 0.6254(3) 0.41868(10) 0.44609(14) 0.0471(6) Uani 1 1 d . . . . .
H19S H 0.540151 0.406192 0.442390 0.056 Uiso 1 1 calc R U . . .
C20S C 0.7090(3) 0.40756(10) 0.50506(14) 0.0463(6) Uani 1 1 d . . . . .
H20S H 0.680688 0.387689 0.541513 0.056 Uiso 1 1 calc R U . . .
C21S C 0.9244(3) 0.41195(15) 0.57404(15) 0.0669(9) Uani 1 1 d . . . . .
H21A H 0.880781 0.415811 0.618040 0.100 Uiso 1 1 calc R U . . .
H21B H 1.000677 0.432447 0.575821 0.100 Uiso 1 1 calc R U . . .
H21C H 0.950932 0.378866 0.569434 0.100 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
Sb1 O2 2.1215(12) . ?
Sb1 O1 2.1216(12) . ?
Sb1 C37 2.1292(18) . ?
Sb1 C31 2.1307(18) . ?
Sb1 C43 2.1399(17) . ?
Sb1 N2 2.5227(16) . ?
Sb1 N1 2.5497(15) . ?
O1 C1 1.323(2) . ?
O2 C22 1.323(2) . ?
N1 C15 1.289(2) . ?
N1 C6 1.385(2) . ?
N2 C16 1.283(2) . ?
N2 C17 1.382(2) . ?
C1 C6 1.413(2) . ?
C1 C2 1.423(2) . ?
C2 C3 1.388(2) . ?
C2 C7 1.531(3) . ?
C3 C4 1.408(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(3) . ?
C4 C11 1.535(2) . ?
C5 C6 1.405(2) . ?
C5 H5 0.9500 . ?
C7 C10 1.533(3) . ?
C7 C9 1.538(3) . ?
C7 C8 1.538(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.520(3) . ?
C11 C14 1.527(3) . ?
C11 C13 1.533(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.443(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.400(3) . ?
C17 C22 1.413(2) . ?
C18 C19 1.374(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.413(2) . ?
C19 C23 1.531(3) . ?
C20 C21 1.383(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.427(2) . ?
C21 C27 1.536(2) . ?
C23 C24 1.529(3) . ?
C23 C25 1.532(3) . ?
C23 C26 1.532(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.529(2) . ?
C27 C29 1.534(3) . ?
C27 C28 1.540(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.382(3) . ?
C31 C36 1.388(3) . ?
C32 C33 1.391(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.387(2) . ?
C37 C38 1.392(3) . ?
C38 C39 1.387(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.388(3) . ?
C43 C48 1.397(2) . ?
C44 C45 1.392(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C1S C2S 1.378(11) . ?
C1S C6S 1.397(10) . ?
C1S C7S 1.510(9) . ?
C2S C3S 1.390(10) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.394(14) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.349(14) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.378(9) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C13S 1.368(4) . ?
C8S C9S 1.392(4) . ?
C8S C14S 1.500(4) . ?
C9S C10S 1.373(4) . ?
C9S H9S 0.9500 . ?
C10S C11S 1.369(4) . ?
C10S H10S 0.9500 . ?
C11S C12S 1.363(4) . ?
C11S H11S 0.9500 . ?
C12S C13S 1.385(4) . ?
C12S H12S 0.9500 . ?
C13S H13S 0.9500 . ?
C14S H14D 0.9800 . ?
C14S H14E 0.9800 . ?
C14S H14F 0.9800 . ?
C15S C16S 1.382(4) . ?
C15S C20S 1.382(4) . ?
C15S C21S 1.502(4) . ?
C16S C17S 1.370(4) . ?
C16S H16S 0.9500 . ?
C17S C18S 1.389(4) . ?
C17S H17S 0.9500 . ?
C18S C19S 1.378(4) . ?
C18S H18S 0.9500 . ?
C19S C20S 1.387(4) . ?
C19S H19S 0.9500 . ?
C20S H20S 0.9500 . ?
C21S H21A 0.9800 . ?
C21S H21B 0.9800 . ?
C21S H21C 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
O2 Sb1 O1 162.77(5) . . ?
O2 Sb1 C37 92.04(6) . . ?
O1 Sb1 C37 89.73(6) . . ?
O2 Sb1 C31 89.57(6) . . ?
O1 Sb1 C31 93.87(6) . . ?
C37 Sb1 C31 162.52(7) . . ?
O2 Sb1 C43 81.01(6) . . ?
O1 Sb1 C43 81.80(6) . . ?
C37 Sb1 C43 99.53(7) . . ?
C31 Sb1 C43 97.91(7) . . ?
O2 Sb1 N2 68.09(5) . . ?
O1 Sb1 N2 129.05(5) . . ?
C37 Sb1 N2 80.43(6) . . ?
C31 Sb1 N2 84.05(6) . . ?
C43 Sb1 N2 149.04(6) . . ?
O2 Sb1 N1 129.93(5) . . ?
O1 Sb1 N1 67.29(5) . . ?
C37 Sb1 N1 85.95(6) . . ?
C31 Sb1 N1 79.72(6) . . ?
C43 Sb1 N1 148.64(6) . . ?
N2 Sb1 N1 62.25(5) . . ?
C1 O1 Sb1 126.72(11) . . ?
C22 O2 Sb1 125.49(11) . . ?
C15 N1 C6 125.97(16) . . ?
C15 N1 Sb1 121.03(12) . . ?
C6 N1 Sb1 112.89(11) . . ?
C16 N2 C17 125.66(17) . . ?
C16 N2 Sb1 121.83(13) . . ?
C17 N2 Sb1 112.49(11) . . ?
O1 C1 C6 120.40(16) . . ?
O1 C1 C2 121.18(16) . . ?
C6 C1 C2 118.40(16) . . ?
C3 C2 C1 117.31(16) . . ?
C3 C2 C7 122.00(16) . . ?
C1 C2 C7 120.61(15) . . ?
C2 C3 C4 124.71(17) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C5 C4 C3 117.40(16) . . ?
C5 C4 C11 122.54(17) . . ?
C3 C4 C11 120.04(16) . . ?
C4 C5 C6 120.34(17) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C5 125.86(17) . . ?
N1 C6 C1 112.23(15) . . ?
C5 C6 C1 121.80(17) . . ?
C2 C7 C10 111.40(16) . . ?
C2 C7 C9 109.41(16) . . ?
C10 C7 C9 108.18(17) . . ?
C2 C7 C8 110.38(16) . . ?
C10 C7 C8 107.51(17) . . ?
C9 C7 C8 109.91(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C14 110.1(2) . . ?
C12 C11 C13 106.99(18) . . ?
C14 C11 C13 108.36(19) . . ?
C12 C11 C4 111.73(16) . . ?
C14 C11 C4 109.39(16) . . ?
C13 C11 C4 110.17(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 116.76(16) . . ?
N1 C15 H15 121.6 . . ?
C16 C15 H15 121.6 . . ?
N2 C16 C15 117.79(17) . . ?
N2 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
N2 C17 C18 125.36(16) . . ?
N2 C17 C22 112.76(16) . . ?
C18 C17 C22 121.87(16) . . ?
C19 C18 C17 120.38(17) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 117.31(17) . . ?
C18 C19 C23 122.44(17) . . ?
C20 C19 C23 120.19(16) . . ?
C21 C20 C19 124.66(16) . . ?
C21 C20 H20 117.7 . . ?
C19 C20 H20 117.7 . . ?
C20 C21 C22 117.24(16) . . ?
C20 C21 C27 122.62(16) . . ?
C22 C21 C27 120.11(16) . . ?
O2 C22 C17 120.30(16) . . ?
O2 C22 C21 121.40(15) . . ?
C17 C22 C21 118.27(16) . . ?
C24 C23 C19 109.98(17) . . ?
C24 C23 C25 109.84(18) . . ?
C19 C23 C25 109.02(18) . . ?
C24 C23 C26 108.01(19) . . ?
C19 C23 C26 111.45(16) . . ?
C25 C23 C26 108.5(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C29 107.57(15) . . ?
C30 C27 C21 111.63(15) . . ?
C29 C27 C21 109.83(15) . . ?
C30 C27 C28 108.19(15) . . ?
C29 C27 C28 109.14(16) . . ?
C21 C27 C28 110.40(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 119.49(17) . . ?
C32 C31 Sb1 118.89(14) . . ?
C36 C31 Sb1 121.03(14) . . ?
C31 C32 C33 119.98(19) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.45(19) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.84(19) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 119.94(19) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.29(19) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C42 C37 C38 119.61(17) . . ?
C42 C37 Sb1 121.46(14) . . ?
C38 C37 Sb1 118.62(13) . . ?
C39 C38 C37 119.92(17) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.39(18) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 119.43(19) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C42 C41 C40 120.43(18) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C37 120.20(18) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C44 C43 C48 118.65(17) . . ?
C44 C43 Sb1 121.39(13) . . ?
C48 C43 Sb1 119.97(14) . . ?
C43 C44 C45 121.03(18) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 119.7(2) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 C45 119.91(19) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.46(19) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C43 120.22(19) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C2S C1S C6S 118.9(6) . . ?
C2S C1S C7S 119.0(7) . . ?
C6S C1S C7S 122.1(7) . . ?
C1S C2S C3S 119.2(8) . . ?
C1S C2S H2S 120.4 . . ?
C3S C2S H2S 120.4 . . ?
C2S C3S C4S 120.7(9) . . ?
C2S C3S H3S 119.7 . . ?
C4S C3S H3S 119.6 . . ?
C5S C4S C3S 120.2(8) . . ?
C5S C4S H4S 119.9 . . ?
C3S C4S H4S 119.9 . . ?
C4S C5S C6S 119.6(11) . . ?
C4S C5S H5S 120.2 . . ?
C6S C5S H5S 120.2 . . ?
C5S C6S C1S 121.4(9) . . ?
C5S C6S H6S 119.3 . . ?
C1S C6S H6S 119.3 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C13S C8S C9S 116.7(3) . . ?
C13S C8S C14S 121.9(3) . . ?
C9S C8S C14S 121.4(3) . . ?
C10S C9S C8S 121.7(3) . . ?
C10S C9S H9S 119.1 . . ?
C8S C9S H9S 119.1 . . ?
C11S C10S C9S 120.6(3) . . ?
C11S C10S H10S 119.7 . . ?
C9S C10S H10S 119.7 . . ?
C12S C11S C10S 118.5(3) . . ?
C12S C11S H11S 120.8 . . ?
C10S C11S H11S 120.8 . . ?
C11S C12S C13S 121.0(3) . . ?
C11S C12S H12S 119.5 . . ?
C13S C12S H12S 119.5 . . ?
C8S C13S C12S 121.5(3) . . ?
C8S C13S H13S 119.2 . . ?
C12S C13S H13S 119.2 . . ?
C8S C14S H14D 109.5 . . ?
C8S C14S H14E 109.5 . . ?
H14D C14S H14E 109.5 . . ?
C8S C14S H14F 109.5 . . ?
H14D C14S H14F 109.5 . . ?
H14E C14S H14F 109.5 . . ?
C16S C15S C20S 118.6(3) . . ?
C16S C15S C21S 121.6(3) . . ?
C20S C15S C21S 119.7(3) . . ?
C17S C16S C15S 121.3(3) . . ?
C17S C16S H16S 119.3 . . ?
C15S C16S H16S 119.3 . . ?
C16S C17S C18S 120.2(3) . . ?
C16S C17S H17S 119.9 . . ?
C18S C17S H17S 119.9 . . ?
C19S C18S C17S 118.7(3) . . ?
C19S C18S H18S 120.6 . . ?
C17S C18S H18S 120.6 . . ?
C18S C19S C20S 120.9(3) . . ?
C18S C19S H19S 119.6 . . ?
C20S C19S H19S 119.6 . . ?
C15S C20S C19S 120.1(3) . . ?
C15S C20S H20S 119.9 . . ?
C19S C20S H20S 119.9 . . ?
C15S C21S H21A 109.5 . . ?
C15S C21S H21B 109.5 . . ?
H21A C21S H21B 109.5 . . ?
C15S C21S H21C 109.5 . . ?
H21A C21S H21C 109.5 . . ?
H21B C21S H21C 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
Sb1 O1 C1 C6 0.7(2) . . . . ?
Sb1 O1 C1 C2 179.55(12) . . . . ?
O1 C1 C2 C3 179.37(16) . . . . ?
C6 C1 C2 C3 -1.8(2) . . . . ?
O1 C1 C2 C7 -3.8(3) . . . . ?
C6 C1 C2 C7 175.03(16) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C7 C2 C3 C4 -176.41(17) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C2 C3 C4 C11 178.94(17) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C11 C4 C5 C6 -178.22(17) . . . . ?
C15 N1 C6 C5 0.4(3) . . . . ?
Sb1 N1 C6 C5 176.67(15) . . . . ?
C15 N1 C6 C1 176.55(18) . . . . ?
Sb1 N1 C6 C1 -7.22(18) . . . . ?
C4 C5 C6 N1 174.04(18) . . . . ?
C4 C5 C6 C1 -1.7(3) . . . . ?
O1 C1 C6 N1 5.1(2) . . . . ?
C2 C1 C6 N1 -173.79(15) . . . . ?
O1 C1 C6 C5 -178.62(16) . . . . ?
C2 C1 C6 C5 2.5(3) . . . . ?
C3 C2 C7 C10 -4.4(3) . . . . ?
C1 C2 C7 C10 179.01(17) . . . . ?
C3 C2 C7 C9 115.20(19) . . . . ?
C1 C2 C7 C9 -61.4(2) . . . . ?
C3 C2 C7 C8 -123.73(19) . . . . ?
C1 C2 C7 C8 59.6(2) . . . . ?
C5 C4 C11 C12 14.5(3) . . . . ?
C3 C4 C11 C12 -163.93(19) . . . . ?
C5 C4 C11 C14 -107.7(2) . . . . ?
C3 C4 C11 C14 73.9(2) . . . . ?
C5 C4 C11 C13 133.3(2) . . . . ?
C3 C4 C11 C13 -45.1(2) . . . . ?
C6 N1 C15 C16 -177.45(18) . . . . ?
Sb1 N1 C15 C16 6.6(2) . . . . ?
C17 N2 C16 C15 -179.55(18) . . . . ?
Sb1 N2 C16 C15 -1.3(2) . . . . ?
N1 C15 C16 N2 -3.5(3) . . . . ?
C16 N2 C17 C18 -9.7(3) . . . . ?
Sb1 N2 C17 C18 171.88(15) . . . . ?
C16 N2 C17 C22 169.23(18) . . . . ?
Sb1 N2 C17 C22 -9.20(19) . . . . ?
N2 C17 C18 C19 175.84(18) . . . . ?
C22 C17 C18 C19 -3.0(3) . . . . ?
C17 C18 C19 C20 -1.7(3) . . . . ?
C17 C18 C19 C23 -178.82(18) . . . . ?
C18 C19 C20 C21 3.7(3) . . . . ?
C23 C19 C20 C21 -179.14(18) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C19 C20 C21 C27 -178.88(18) . . . . ?
Sb1 O2 C22 C17 3.5(2) . . . . ?
Sb1 O2 C22 C21 -178.40(12) . . . . ?
N2 C17 C22 O2 5.0(2) . . . . ?
C18 C17 C22 O2 -176.07(17) . . . . ?
N2 C17 C22 C21 -173.15(16) . . . . ?
C18 C17 C22 C21 5.8(3) . . . . ?
C20 C21 C22 O2 178.07(16) . . . . ?
C27 C21 C22 O2 -3.8(3) . . . . ?
C20 C21 C22 C17 -3.8(2) . . . . ?
C27 C21 C22 C17 174.28(16) . . . . ?
C18 C19 C23 C24 -127.9(2) . . . . ?
C20 C19 C23 C24 55.1(2) . . . . ?
C18 C19 C23 C25 111.6(2) . . . . ?
C20 C19 C23 C25 -65.4(2) . . . . ?
C18 C19 C23 C26 -8.1(3) . . . . ?
C20 C19 C23 C26 174.8(2) . . . . ?
C20 C21 C27 C30 1.1(2) . . . . ?
C22 C21 C27 C30 -176.89(16) . . . . ?
C20 C21 C27 C29 120.33(19) . . . . ?
C22 C21 C27 C29 -57.7(2) . . . . ?
C20 C21 C27 C28 -119.28(19) . . . . ?
C22 C21 C27 C28 62.7(2) . . . . ?
C36 C31 C32 C33 0.4(3) . . . . ?
Sb1 C31 C32 C33 171.69(15) . . . . ?
C31 C32 C33 C34 -0.7(3) . . . . ?
C32 C33 C34 C35 0.5(3) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C34 C35 C36 C31 -0.1(3) . . . . ?
C32 C31 C36 C35 0.0(3) . . . . ?
Sb1 C31 C36 C35 -171.09(16) . . . . ?
C42 C37 C38 C39 0.5(3) . . . . ?
Sb1 C37 C38 C39 174.17(15) . . . . ?
C37 C38 C39 C40 0.4(3) . . . . ?
C38 C39 C40 C41 -0.8(3) . . . . ?
C39 C40 C41 C42 0.4(3) . . . . ?
C40 C41 C42 C37 0.5(3) . . . . ?
C38 C37 C42 C41 -0.9(3) . . . . ?
Sb1 C37 C42 C41 -174.41(16) . . . . ?
C48 C43 C44 C45 -0.4(3) . . . . ?
Sb1 C43 C44 C45 179.66(16) . . . . ?
C43 C44 C45 C46 0.7(3) . . . . ?
C44 C45 C46 C47 -0.3(3) . . . . ?
C45 C46 C47 C48 -0.4(3) . . . . ?
C46 C47 C48 C43 0.7(3) . . . . ?
C44 C43 C48 C47 -0.2(3) . . . . ?
Sb1 C43 C48 C47 179.67(15) . . . . ?
C6S C1S C2S C3S 2.3(10) . . . . ?
C7S C1S C2S C3S -179.2(6) . . . . ?
C1S C2S C3S C4S -2.2(11) . . . . ?
C2S C3S C4S C5S 1.3(12) . . . . ?
C3S C4S C5S C6S -0.5(13) . . . . ?
C4S C5S C6S C1S 0.6(12) . . . . ?
C2S C1S C6S C5S -1.5(10) . . . . ?
C7S C1S C6S C5S 180.0(7) . . . . ?
C13S C8S C9S C10S 1.6(4) . . . . ?
C14S C8S C9S C10S -178.2(3) . . . . ?
C8S C9S C10S C11S -0.2(5) . . . . ?
C9S C10S C11S C12S -0.2(5) . . . . ?
C10S C11S C12S C13S -0.7(5) . . . . ?
C9S C8S C13S C12S -2.5(4) . . . . ?
C14S C8S C13S C12S 177.3(3) . . . . ?
C11S C12S C13S C8S 2.2(5) . . . . ?
C20S C15S C16S C17S 0.3(5) . . . . ?
C21S C15S C16S C17S 178.8(3) . . . . ?
C15S C16S C17S C18S -0.6(5) . . . . ?
C16S C17S C18S C19S 0.5(5) . . . . ?
C17S C18S C19S C20S 0.0(4) . . . . ?
C16S C15S C20S C19S 0.2(4) . . . . ?
C21S C15S C20S C19S -178.3(3) . . . . ?
C18S C19S C20S C15S -0.3(4) . . . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.074

