# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_2a
_database_code_depnum_ccdc_archive 'CCDC 2440170'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-08-05 downloaded from the CCDC.
;
_audit_creation_date             2024-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        MB043
_chemical_formula_moiety         'C55 H105 N O2 S Sb2 Si8'
_chemical_formula_sum            'C55 H105 N O2 S Sb2 Si8'
_chemical_formula_weight         1312.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   24.2212(7)
_cell_length_b                   13.1556(4)
_cell_length_c                   24.2421(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.608(2)
_cell_angle_gamma                90
_cell_volume                     7023.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21160
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.55
_cell_measurement_theta_min      1.99
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.9161
_exptl_absorpt_correction_T_min  0.2937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plank
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.060
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37454
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.997
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      '73 frames, detector distance = 70 mm'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Anton Paar Primux50'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11588
_reflns_number_total             16697
_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       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.29.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.3, Darmstadt 2023
;
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.185
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         16697
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²+18.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1235
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C39 \\sim C38 \\sim C41 \\sim C40: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
3.a Ternary CH refined with riding coordinates:
 C7(H7), C18(H18), C31(H31), C42(H42)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C27(H27), C29(H29), C50(H50), C51(H51), C53(H53), C54(H54)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C55(H55A,H55B,H55C)
;
_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
Sb1 Sb 0.19470(2) 0.45366(2) 0.28439(2) 0.01658(7) Uani 1 1 d . . . . .
Sb2 Sb 0.30471(2) 0.55319(2) 0.30321(2) 0.01343(7) Uani 1 1 d . . . . .
S S 0.18094(5) 0.68487(8) 0.23204(5) 0.0194(2) Uani 1 1 d . . . . .
Si1 Si 0.15463(6) 0.13221(10) 0.32885(6) 0.0221(3) Uani 1 1 d . . . . .
Si2 Si 0.03587(6) 0.27144(10) 0.25468(6) 0.0223(3) Uani 1 1 d . . . . .
Si3 Si 0.32980(5) 0.30421(8) 0.20915(5) 0.0165(2) Uani 1 1 d . . . . .
Si4 Si 0.23879(5) 0.44957(8) 0.10352(5) 0.0163(2) Uani 1 1 d . . . . .
Si5 Si 0.30937(6) 0.47667(8) 0.48090(5) 0.0185(2) Uani 1 1 d . . . . .
Si6 Si 0.21469(5) 0.66489(9) 0.45087(5) 0.0176(2) Uani 1 1 d . . . . .
Si7 Si 0.46476(6) 0.69243(9) 0.33138(5) 0.0191(2) Uani 1 1 d . . . . .
Si8 Si 0.37018(5) 0.88308(8) 0.28260(5) 0.0170(2) Uani 1 1 d . . . . .
O1 O 0.14993(15) 0.6930(2) 0.27082(15) 0.0270(7) Uani 1 1 d . . . . .
O2 O 0.22440(15) 0.7628(2) 0.23627(15) 0.0279(7) Uani 1 1 d . . . . .
N N 0.21430(15) 0.5759(3) 0.23841(16) 0.0171(7) Uani 1 1 d . . . . .
C1 C 0.18199(19) 0.3260(3) 0.22403(17) 0.0147(8) Uani 1 1 d . . . . .
C2 C 0.14075(19) 0.2531(3) 0.22763(18) 0.0148(8) Uani 1 1 d . . . . .
C3 C 0.11728(19) 0.1786(3) 0.18246(19) 0.0171(8) Uani 1 1 d . . . . .
H3 H 0.087468 0.132874 0.183702 0.021 Uiso 1 1 calc R U . . .
C4 C 0.13625(18) 0.1696(3) 0.13589(19) 0.0164(8) Uani 1 1 d . . . . .
C5 C 0.18062(19) 0.2366(3) 0.13596(18) 0.0165(8) Uani 1 1 d . . . . .
H5 H 0.195431 0.229111 0.105547 0.020 Uiso 1 1 calc R U . . .
C6 C 0.20461(18) 0.3148(3) 0.17862(18) 0.0147(8) Uani 1 1 d . . . . .
C7 C 0.12024(19) 0.2480(3) 0.27904(18) 0.0164(8) Uani 1 1 d . . . . .
H7 H 0.140507 0.307425 0.305476 0.020 Uiso 1 1 calc R U . . .
C8 C 0.1259(2) 0.1225(4) 0.3894(2) 0.0359(12) Uani 1 1 d . . . . .
H8A H 0.135167 0.185569 0.413112 0.054 Uiso 1 1 calc R U . . .
H8B H 0.145686 0.065227 0.416199 0.054 Uiso 1 1 calc R U . . .
H8C H 0.081892 0.111777 0.370643 0.054 Uiso 1 1 calc R U . . .
C9 C 0.1390(2) 0.0089(4) 0.2869(2) 0.0327(12) Uani 1 1 d . . . . .
H9A H 0.095095 0.000465 0.263974 0.049 Uiso 1 1 calc R U . . .
H9B H 0.155050 -0.047121 0.315841 0.049 Uiso 1 1 calc R U . . .
H9C H 0.158696 0.008774 0.258818 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2385(2) 0.1515(4) 0.3668(2) 0.0333(12) Uani 1 1 d . . . . .
H10A H 0.254415 0.160472 0.335915 0.050 Uiso 1 1 calc R U . . .
H10B H 0.257671 0.092074 0.391781 0.050 Uiso 1 1 calc R U . . .
H10C H 0.247586 0.212203 0.392499 0.050 Uiso 1 1 calc R U . . .
C11 C -0.0086(2) 0.1506(4) 0.2306(3) 0.0368(12) Uani 1 1 d . . . . .
H11A H -0.051191 0.163742 0.222258 0.055 Uiso 1 1 calc R U . . .
H11B H 0.008124 0.100010 0.263015 0.055 Uiso 1 1 calc R U . . .
H11C H -0.006125 0.124690 0.193754 0.055 Uiso 1 1 calc R U . . .
C12 C 0.0234(2) 0.3296(4) 0.3189(2) 0.0310(11) Uani 1 1 d . . . . .
H12A H 0.035359 0.281173 0.352598 0.046 Uiso 1 1 calc R U . . .
H12B H -0.019638 0.346806 0.305356 0.046 Uiso 1 1 calc R U . . .
H12C H 0.047946 0.391481 0.332462 0.046 Uiso 1 1 calc R U . . .
C13 C 0.0092(3) 0.3650(5) 0.1915(3) 0.0468(16) Uani 1 1 d . . . . .
H13A H 0.032003 0.428522 0.205122 0.070 Uiso 1 1 calc R U . . .
H13B H -0.034153 0.378238 0.178934 0.070 Uiso 1 1 calc R U . . .
H13C H 0.015759 0.337538 0.157104 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1143(2) 0.0832(3) 0.0890(2) 0.0218(9) Uani 1 1 d . . . . .
C15 C 0.1660(2) 0.0070(3) 0.1034(2) 0.0323(12) Uani 1 1 d . . . . .
H15A H 0.200393 0.040429 0.099541 0.048 Uiso 1 1 calc R U . . .
H15B H 0.152105 -0.050101 0.074952 0.048 Uiso 1 1 calc R U . . .
H15C H 0.178717 -0.018087 0.144946 0.048 Uiso 1 1 calc R U . . .
C16 C 0.0592(2) 0.0266(4) 0.0903(2) 0.0332(12) Uani 1 1 d . . . . .
H16A H 0.071118 -0.007232 0.129599 0.050 Uiso 1 1 calc R U . . .
H16B H 0.044951 -0.024355 0.057830 0.050 Uiso 1 1 calc R U . . .
H16C H 0.026566 0.075196 0.084246 0.050 Uiso 1 1 calc R U . . .
C17 C 0.0958(2) 0.1240(4) 0.0244(2) 0.0292(11) Uani 1 1 d . . . . .
H17A H 0.059798 0.167149 0.013103 0.044 Uiso 1 1 calc R U . . .
H17B H 0.086667 0.066914 -0.004061 0.044 Uiso 1 1 calc R U . . .
H17C H 0.129295 0.163991 0.022794 0.044 Uiso 1 1 calc R U . . .
C18 C 0.25572(18) 0.3778(3) 0.17669(18) 0.0150(8) Uani 1 1 d . . . . .
H18 H 0.261671 0.432681 0.207214 0.018 Uiso 1 1 calc R U . . .
C19 C 0.3481(2) 0.2638(4) 0.2885(2) 0.0270(10) Uani 1 1 d . . . . .
H19A H 0.356304 0.323989 0.314620 0.041 Uiso 1 1 calc R U . . .
H19B H 0.384032 0.219893 0.303083 0.041 Uiso 1 1 calc R U . . .
H19C H 0.313609 0.226440 0.289687 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3273(2) 0.1855(3) 0.1653(2) 0.0255(10) Uani 1 1 d . . . . .
H20A H 0.298148 0.137649 0.169368 0.038 Uiso 1 1 calc R U . . .
H20B H 0.367670 0.154261 0.181315 0.038 Uiso 1 1 calc R U . . .
H20C H 0.314678 0.202462 0.122437 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3936(2) 0.3878(3) 0.2104(2) 0.0244(10) Uani 1 1 d . . . . .
H21A H 0.389772 0.397524 0.168830 0.037 Uiso 1 1 calc R U . . .
H21B H 0.432650 0.355355 0.234806 0.037 Uiso 1 1 calc R U . . .
H21C H 0.391577 0.453883 0.228060 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2655(2) 0.3835(4) 0.0508(2) 0.0280(10) Uani 1 1 d . . . . .
H22A H 0.309542 0.373168 0.071128 0.042 Uiso 1 1 calc R U . . .
H22B H 0.255842 0.425156 0.014399 0.042 Uiso 1 1 calc R U . . .
H22C H 0.245196 0.317464 0.039107 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1551(2) 0.4689(3) 0.0611(2) 0.0256(10) Uani 1 1 d . . . . .
H23A H 0.135925 0.404663 0.042397 0.038 Uiso 1 1 calc R U . . .
H23B H 0.147422 0.520237 0.029426 0.038 Uiso 1 1 calc R U . . .
H23C H 0.138073 0.492025 0.089187 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2783(2) 0.5747(3) 0.1247(2) 0.0280(10) Uani 1 1 d . . . . .
H24A H 0.263498 0.611811 0.150873 0.042 Uiso 1 1 calc R U . . .
H24B H 0.270124 0.614372 0.087904 0.042 Uiso 1 1 calc R U . . .
H24C H 0.322169 0.563530 0.146456 0.042 Uiso 1 1 calc R U . . .
C25 C 0.33155(18) 0.6662(3) 0.37469(17) 0.0129(8) Uani 1 1 d . . . . .
C26 C 0.31977(18) 0.6605(3) 0.42690(18) 0.0141(8) Uani 1 1 d . . . . .
C27 C 0.3544(2) 0.7218(3) 0.47683(19) 0.0197(9) Uani 1 1 d . . . . .
H27 H 0.347462 0.716621 0.512532 0.024 Uiso 1 1 calc R U . . .
C28 C 0.3978(2) 0.7889(3) 0.47650(18) 0.0197(9) Uani 1 1 d . . . . .
C29 C 0.4067(2) 0.7964(3) 0.42361(18) 0.0179(8) Uani 1 1 d . . . . .
H29 H 0.435733 0.843440 0.421984 0.021 Uiso 1 1 calc R U . . .
C30 C 0.37411(19) 0.7367(3) 0.37279(17) 0.0146(8) Uani 1 1 d . . . . .
C31 C 0.27270(19) 0.5917(3) 0.43293(17) 0.0148(8) Uani 1 1 d . . . . .
H31 H 0.249263 0.563962 0.391208 0.018 Uiso 1 1 calc R U . . .
C32 C 0.2486(3) 0.3882(4) 0.4795(2) 0.0347(12) Uani 1 1 d . . . . .
H32A H 0.229754 0.415410 0.505136 0.052 Uiso 1 1 calc R U . . .
H32B H 0.266365 0.321506 0.494773 0.052 Uiso 1 1 calc R U . . .
H32C H 0.217780 0.381313 0.437726 0.052 Uiso 1 1 calc R U . . .
C33 C 0.3599(2) 0.5106(4) 0.5610(2) 0.0307(11) Uani 1 1 d . . . . .
H33A H 0.393213 0.553555 0.561691 0.046 Uiso 1 1 calc R U . . .
H33B H 0.376541 0.448394 0.584281 0.046 Uiso 1 1 calc R U . . .
H33C H 0.336427 0.547575 0.579132 0.046 Uiso 1 1 calc R U . . .
C34 C 0.3577(3) 0.4090(4) 0.4497(2) 0.0320(11) Uani 1 1 d . . . . .
H34A H 0.332214 0.383410 0.408986 0.048 Uiso 1 1 calc R U . . .
H34B H 0.378341 0.351924 0.476242 0.048 Uiso 1 1 calc R U . . .
H34C H 0.388033 0.456125 0.447367 0.048 Uiso 1 1 calc R U . . .
C35 C 0.1409(2) 0.5934(4) 0.4181(2) 0.0293(11) Uani 1 1 d . . . . .
H35A H 0.129069 0.581853 0.374744 0.044 Uiso 1 1 calc R U . . .
H35B H 0.109387 0.633249 0.423655 0.044 Uiso 1 1 calc R U . . .
H35C H 0.145775 0.527950 0.438895 0.044 Uiso 1 1 calc R U . . .
C36 C 0.2373(2) 0.6796(4) 0.5342(2) 0.0248(10) Uani 1 1 d . . . . .
H36A H 0.240228 0.612451 0.552646 0.037 Uiso 1 1 calc R U . . .
H36B H 0.206774 0.720371 0.540841 0.037 Uiso 1 1 calc R U . . .
H36C H 0.276794 0.713781 0.552670 0.037 Uiso 1 1 calc R U . . .
C37 C 0.2030(3) 0.7931(4) 0.4158(2) 0.0322(11) Uani 1 1 d . . . . .
H37A H 0.240769 0.832235 0.434254 0.048 Uiso 1 1 calc R U . . .
H37B H 0.170736 0.828354 0.422618 0.048 Uiso 1 1 calc R U . . .
H37C H 0.191384 0.786422 0.372147 0.048 Uiso 1 1 calc R U . . .
C38 C 0.4360(3) 0.8547(4) 0.5318(2) 0.0362(8) Uani 1 1 d . U . . .
C39 C 0.4211(3) 0.8354(4) 0.5860(2) 0.0401(10) Uani 1 1 d . U . . .
H39A H 0.378928 0.854792 0.575735 0.060 Uiso 1 1 calc R U . . .
H39B H 0.448284 0.875944 0.620616 0.060 Uiso 1 1 calc R U . . .
H39C H 0.426685 0.763122 0.596651 0.060 Uiso 1 1 calc R U . . .
C40 C 0.5034(3) 0.8301(4) 0.5508(2) 0.0413(11) Uani 1 1 d . U . . .
H40A H 0.510299 0.757387 0.559829 0.062 Uiso 1 1 calc R U . . .
H40B H 0.528115 0.869559 0.587002 0.062 Uiso 1 1 calc R U . . .
H40C H 0.514906 0.847651 0.517689 0.062 Uiso 1 1 calc R U . . .
C41 C 0.4246(3) 0.9664(4) 0.5141(2) 0.0414(11) Uani 1 1 d . U . . .
H41A H 0.435526 0.980149 0.480178 0.062 Uiso 1 1 calc R U . . .
H41B H 0.449381 1.008828 0.548849 0.062 Uiso 1 1 calc R U . . .
H41C H 0.381546 0.982110 0.501905 0.062 Uiso 1 1 calc R U . . .
C42 C 0.38835(19) 0.7504(3) 0.31741(17) 0.0144(8) Uani 1 1 d . . . . .
H42 H 0.358343 0.705441 0.285893 0.017 Uiso 1 1 calc R U . . .
C43 C 0.4699(2) 0.5619(4) 0.3637(3) 0.0344(12) Uani 1 1 d . . . . .
H43A H 0.467751 0.566275 0.403070 0.052 Uiso 1 1 calc R U . . .
H43B H 0.508535 0.530709 0.368922 0.052 Uiso 1 1 calc R U . . .
H43C H 0.436193 0.520423 0.335931 0.052 Uiso 1 1 calc R U . . .
C44 C 0.4700(2) 0.6843(4) 0.2568(2) 0.0307(11) Uani 1 1 d . . . . .
H44A H 0.435993 0.643916 0.228524 0.046 Uiso 1 1 calc R U . . .
H44B H 0.508390 0.651774 0.262473 0.046 Uiso 1 1 calc R U . . .
H44C H 0.468351 0.752799 0.240392 0.046 Uiso 1 1 calc R U . . .
C45 C 0.5316(2) 0.7642(4) 0.3872(2) 0.0249(10) Uani 1 1 d . . . . .
H45A H 0.530290 0.834503 0.373385 0.037 Uiso 1 1 calc R U . . .
H45B H 0.569223 0.731798 0.390462 0.037 Uiso 1 1 calc R U . . .
H45C H 0.530068 0.763787 0.427006 0.037 Uiso 1 1 calc R U . . .
C46 C 0.3346(2) 0.8658(4) 0.19913(19) 0.0264(10) Uani 1 1 d . . . . .
H46A H 0.363143 0.830982 0.186383 0.040 Uiso 1 1 calc R U . . .
H46B H 0.324290 0.932408 0.179314 0.040 Uiso 1 1 calc R U . . .
H46C H 0.297649 0.824978 0.187556 0.040 Uiso 1 1 calc R U . . .
C47 C 0.3169(2) 0.9504(3) 0.3076(2) 0.0277(10) Uani 1 1 d . . . . .
H47A H 0.282372 0.906049 0.301713 0.042 Uiso 1 1 calc R U . . .
H47B H 0.302197 1.012580 0.283667 0.042 Uiso 1 1 calc R U . . .
H47C H 0.338055 0.968093 0.350683 0.042 Uiso 1 1 calc R U . . .
C48 C 0.4386(2) 0.9664(3) 0.3020(2) 0.0290(11) Uani 1 1 d . . . . .
H48A H 0.460303 0.971969 0.346225 0.043 Uiso 1 1 calc R U . . .
H48B H 0.425689 1.034194 0.284611 0.043 Uiso 1 1 calc R U . . .
H48C H 0.465547 0.936728 0.285403 0.043 Uiso 1 1 calc R U . . .
C49 C 0.1249(2) 0.6829(3) 0.15610(19) 0.0201(9) Uani 1 1 d . . . . .
C50 C 0.1374(2) 0.7308(3) 0.1121(2) 0.0226(9) Uani 1 1 d . . . . .
H50 H 0.174258 0.767241 0.122798 0.027 Uiso 1 1 calc R U . . .
C51 C 0.0955(2) 0.7253(3) 0.0521(2) 0.0261(10) Uani 1 1 d . . . . .
H51 H 0.103544 0.760154 0.021915 0.031 Uiso 1 1 calc R U . . .
C52 C 0.0419(2) 0.6696(3) 0.0352(2) 0.0253(10) Uani 1 1 d . . . . .
C53 C 0.0293(2) 0.6248(4) 0.0806(2) 0.0261(10) Uani 1 1 d . . . . .
H53 H -0.007960 0.589636 0.070355 0.031 Uiso 1 1 calc R U . . .
C54 C 0.0709(2) 0.6311(3) 0.1411(2) 0.0228(9) Uani 1 1 d . . . . .
H54 H 0.062125 0.599970 0.171882 0.027 Uiso 1 1 calc R U . . .
C55 C 0.0005(2) 0.6564(4) -0.0307(2) 0.0376(13) Uani 1 1 d . . . . .
H55A H 0.015083 0.600000 -0.047447 0.056 Uiso 1 1 calc R U . . .
H55B H 0.000143 0.719035 -0.052709 0.056 Uiso 1 1 calc R U . . .
H55C H -0.040696 0.641567 -0.034852 0.056 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 Sb2 2.8302(4) . ?
Sb1 N 2.120(4) . ?
Sb1 C1 2.164(4) . ?
Sb2 N 2.118(3) . ?
Sb2 C25 2.168(4) . ?
S O1 1.431(3) . ?
S O2 1.442(3) . ?
S N 1.621(4) . ?
S C49 1.775(4) . ?
Si1 C7 1.907(4) . ?
Si1 C8 1.872(5) . ?
Si1 C9 1.868(5) . ?
Si1 C10 1.867(5) . ?
Si2 C7 1.901(4) . ?
Si2 C11 1.873(5) . ?
Si2 C12 1.869(5) . ?
Si2 C13 1.859(5) . ?
Si3 C18 1.898(4) . ?
Si3 C19 1.863(5) . ?
Si3 C20 1.876(4) . ?
Si3 C21 1.887(5) . ?
Si4 C18 1.897(4) . ?
Si4 C22 1.871(5) . ?
Si4 C23 1.870(5) . ?
Si4 C24 1.865(5) . ?
Si5 C31 1.889(4) . ?
Si5 C32 1.865(5) . ?
Si5 C33 1.868(5) . ?
Si5 C34 1.864(5) . ?
Si6 C31 1.897(4) . ?
Si6 C35 1.878(5) . ?
Si6 C36 1.869(5) . ?
Si6 C37 1.856(5) . ?
Si7 C42 1.897(4) . ?
Si7 C43 1.869(5) . ?
Si7 C44 1.866(5) . ?
Si7 C45 1.876(5) . ?
Si8 C42 1.908(4) . ?
Si8 C46 1.854(4) . ?
Si8 C47 1.863(5) . ?
Si8 C48 1.877(5) . ?
C1 C2 1.414(6) . ?
C1 C6 1.427(6) . ?
C2 C3 1.401(5) . ?
C2 C7 1.523(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(6) . ?
C4 C5 1.390(6) . ?
C4 C14 1.538(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(5) . ?
C6 C18 1.507(6) . ?
C7 H7 1.0000 . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
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 C15 1.527(7) . ?
C14 C16 1.539(6) . ?
C14 C17 1.536(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.411(5) . ?
C25 C30 1.401(5) . ?
C26 C27 1.404(6) . ?
C26 C31 1.510(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(6) . ?
C28 C29 1.389(6) . ?
C28 C38 1.539(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(5) . ?
C30 C42 1.530(5) . ?
C31 H31 1.0000 . ?
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 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.522(7) . ?
C38 C40 1.536(8) . ?
C38 C41 1.523(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.375(6) . ?
C49 C54 1.383(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.386(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.397(7) . ?
C52 C53 1.391(7) . ?
C52 C55 1.500(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.393(6) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
N Sb1 Sb2 48.08(9) . . ?
N Sb1 C1 103.49(14) . . ?
C1 Sb1 Sb2 109.11(11) . . ?
N Sb2 Sb1 48.14(10) . . ?
N Sb2 C25 111.67(14) . . ?
C25 Sb2 Sb1 113.28(11) . . ?
O1 S O2 117.9(2) . . ?
O1 S N 112.35(19) . . ?
O1 S C49 107.4(2) . . ?
O2 S N 107.57(19) . . ?
O2 S C49 107.7(2) . . ?
N S C49 102.82(19) . . ?
C8 Si1 C7 110.1(2) . . ?
C9 Si1 C7 114.4(2) . . ?
C9 Si1 C8 108.1(3) . . ?
C9 Si1 C10 108.6(3) . . ?
C10 Si1 C7 107.6(2) . . ?
C10 Si1 C8 107.9(2) . . ?
C11 Si2 C7 111.3(2) . . ?
C12 Si2 C7 109.5(2) . . ?
C12 Si2 C11 109.7(2) . . ?
C13 Si2 C7 108.8(2) . . ?
C13 Si2 C11 110.3(3) . . ?
C13 Si2 C12 107.1(3) . . ?
C19 Si3 C18 110.5(2) . . ?
C19 Si3 C20 106.6(2) . . ?
C19 Si3 C21 108.0(2) . . ?
C20 Si3 C18 112.83(19) . . ?
C20 Si3 C21 109.1(2) . . ?
C21 Si3 C18 109.63(19) . . ?
C22 Si4 C18 114.0(2) . . ?
C23 Si4 C18 110.2(2) . . ?
C23 Si4 C22 107.0(2) . . ?
C24 Si4 C18 107.2(2) . . ?
C24 Si4 C22 108.3(2) . . ?
C24 Si4 C23 110.3(2) . . ?
C32 Si5 C31 108.8(2) . . ?
C32 Si5 C33 109.8(2) . . ?
C33 Si5 C31 112.7(2) . . ?
C34 Si5 C31 110.3(2) . . ?
C34 Si5 C32 108.6(2) . . ?
C34 Si5 C33 106.6(2) . . ?
C35 Si6 C31 108.3(2) . . ?
C36 Si6 C31 112.85(19) . . ?
C36 Si6 C35 107.9(2) . . ?
C37 Si6 C31 110.0(2) . . ?
C37 Si6 C35 108.9(2) . . ?
C37 Si6 C36 108.7(2) . . ?
C43 Si7 C42 109.5(2) . . ?
C43 Si7 C45 105.8(2) . . ?
C44 Si7 C42 107.7(2) . . ?
C44 Si7 C43 109.4(3) . . ?
C44 Si7 C45 110.0(2) . . ?
C45 Si7 C42 114.2(2) . . ?
C46 Si8 C42 106.72(19) . . ?
C46 Si8 C47 110.1(2) . . ?
C46 Si8 C48 107.8(2) . . ?
C47 Si8 C42 110.7(2) . . ?
C47 Si8 C48 107.4(2) . . ?
C48 Si8 C42 114.0(2) . . ?
Sb2 N Sb1 83.78(12) . . ?
S N Sb1 120.6(2) . . ?
S N Sb2 121.06(19) . . ?
C2 C1 Sb1 113.0(3) . . ?
C2 C1 C6 119.1(3) . . ?
C6 C1 Sb1 127.6(3) . . ?
C1 C2 C7 124.0(3) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 C7 116.4(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 C14 122.3(4) . . ?
C5 C4 C14 120.0(4) . . ?
C4 C5 H5 118.3 . . ?
C4 C5 C6 123.3(4) . . ?
C6 C5 H5 118.3 . . ?
C1 C6 C18 123.5(3) . . ?
C5 C6 C1 118.1(4) . . ?
C5 C6 C18 118.3(4) . . ?
Si1 C7 H7 104.5 . . ?
Si2 C7 Si1 117.1(2) . . ?
Si2 C7 H7 104.5 . . ?
C2 C7 Si1 110.3(3) . . ?
C2 C7 Si2 114.4(3) . . ?
C2 C7 H7 104.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 C16 112.3(4) . . ?
C15 C14 C4 108.5(4) . . ?
C15 C14 C16 108.3(4) . . ?
C15 C14 C17 109.0(4) . . ?
C17 C14 C4 111.1(4) . . ?
C17 C14 C16 107.7(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18 104.0 . . ?
Si4 C18 Si3 116.1(2) . . ?
Si4 C18 H18 104.0 . . ?
C6 C18 Si3 110.7(3) . . ?
C6 C18 Si4 116.3(3) . . ?
C6 C18 H18 104.0 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Sb2 125.1(3) . . ?
C30 C25 Sb2 114.0(3) . . ?
C30 C25 C26 119.4(3) . . ?
C25 C26 C31 124.2(3) . . ?
C27 C26 C25 118.1(4) . . ?
C27 C26 C31 117.7(4) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 C26 123.1(4) . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C29 117.6(4) . . ?
C27 C28 C38 122.7(4) . . ?
C29 C28 C38 119.7(4) . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.8(4) . . ?
C30 C29 H29 119.1 . . ?
C25 C30 C42 123.0(3) . . ?
C29 C30 C25 119.8(4) . . ?
C29 C30 C42 117.2(4) . . ?
Si5 C31 Si6 117.9(2) . . ?
Si5 C31 H31 104.7 . . ?
Si6 C31 H31 104.7 . . ?
C26 C31 Si5 111.1(3) . . ?
C26 C31 Si6 112.3(3) . . ?
C26 C31 H31 104.7 . . ?
Si5 C32 H32A 109.5 . . ?
Si5 C32 H32B 109.5 . . ?
Si5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si5 C33 H33A 109.5 . . ?
Si5 C33 H33B 109.5 . . ?
Si5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C36 H36A 109.5 . . ?
Si6 C36 H36B 109.5 . . ?
Si6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C28 112.7(4) . . ?
C39 C38 C40 108.0(5) . . ?
C40 C38 C28 108.7(4) . . ?
C41 C38 C28 109.0(4) . . ?
C41 C38 C39 108.9(5) . . ?
C41 C38 C40 109.5(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si7 C42 Si8 118.3(2) . . ?
Si7 C42 H42 104.1 . . ?
Si8 C42 H42 104.1 . . ?
C30 C42 Si7 110.8(3) . . ?
C30 C42 Si8 113.7(3) . . ?
C30 C42 H42 104.1 . . ?
Si7 C43 H43A 109.5 . . ?
Si7 C43 H43B 109.5 . . ?
Si7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si7 C44 H44A 109.5 . . ?
Si7 C44 H44B 109.5 . . ?
Si7 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si7 C45 H45A 109.5 . . ?
Si7 C45 H45B 109.5 . . ?
Si7 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si8 C46 H46A 109.5 . . ?
Si8 C46 H46B 109.5 . . ?
Si8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si8 C47 H47A 109.5 . . ?
Si8 C47 H47B 109.5 . . ?
Si8 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si8 C48 H48A 109.5 . . ?
Si8 C48 H48B 109.5 . . ?
Si8 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 S 118.5(3) . . ?
C50 C49 C54 120.7(4) . . ?
C54 C49 S 120.8(3) . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.3(4) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.4(5) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 C55 120.1(5) . . ?
C53 C52 C51 118.3(4) . . ?
C53 C52 C55 121.6(5) . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.5(4) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C53 119.8(4) . . ?
C49 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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 C1 C2 C3 165.6(3) . . . . ?
Sb1 C1 C2 C7 -15.6(5) . . . . ?
Sb1 C1 C6 C5 -166.5(3) . . . . ?
Sb1 C1 C6 C18 17.7(6) . . . . ?
Sb2 C25 C26 C27 161.5(3) . . . . ?
Sb2 C25 C26 C31 -17.7(5) . . . . ?
Sb2 C25 C30 C29 -163.6(3) . . . . ?
Sb2 C25 C30 C42 14.8(5) . . . . ?
S C49 C50 C51 176.5(4) . . . . ?
S C49 C54 C53 -175.7(4) . . . . ?
O1 S N Sb1 12.8(3) . . . . ?
O1 S N Sb2 -89.3(3) . . . . ?
O1 S C49 C50 143.9(4) . . . . ?
O1 S C49 C54 -38.6(4) . . . . ?
O2 S N Sb1 144.1(2) . . . . ?
O2 S N Sb2 42.0(3) . . . . ?
O2 S C49 C50 16.0(4) . . . . ?
O2 S C49 C54 -166.5(3) . . . . ?
N S C49 C50 -97.5(4) . . . . ?
N S C49 C54 80.1(4) . . . . ?
C1 C2 C3 C4 4.3(6) . . . . ?
C1 C2 C7 Si1 -109.0(4) . . . . ?
C1 C2 C7 Si2 116.4(4) . . . . ?
C1 C6 C18 Si3 100.2(4) . . . . ?
C1 C6 C18 Si4 -124.4(4) . . . . ?
C2 C1 C6 C5 5.7(6) . . . . ?
C2 C1 C6 C18 -170.1(4) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C2 C3 C4 C14 175.3(4) . . . . ?
C3 C2 C7 Si1 69.8(4) . . . . ?
C3 C2 C7 Si2 -64.8(4) . . . . ?
C3 C4 C5 C6 -3.1(6) . . . . ?
C3 C4 C14 C15 -105.8(5) . . . . ?
C3 C4 C14 C16 13.8(6) . . . . ?
C3 C4 C14 C17 134.5(4) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C4 C5 C6 C18 175.7(4) . . . . ?
C5 C4 C14 C15 68.3(5) . . . . ?
C5 C4 C14 C16 -172.1(4) . . . . ?
C5 C4 C14 C17 -51.4(5) . . . . ?
C5 C6 C18 Si3 -75.5(4) . . . . ?
C5 C6 C18 Si4 59.8(4) . . . . ?
C6 C1 C2 C3 -7.7(6) . . . . ?
C6 C1 C2 C7 171.1(4) . . . . ?
C7 C2 C3 C4 -174.5(4) . . . . ?
C14 C4 C5 C6 -177.5(4) . . . . ?
C19 Si3 C18 Si4 166.9(2) . . . . ?
C19 Si3 C18 C6 -57.7(3) . . . . ?
C20 Si3 C18 Si4 -73.9(3) . . . . ?
C20 Si3 C18 C6 61.5(3) . . . . ?
C21 Si3 C18 Si4 47.9(3) . . . . ?
C21 Si3 C18 C6 -176.7(3) . . . . ?
C22 Si4 C18 Si3 35.3(3) . . . . ?
C22 Si4 C18 C6 -97.6(3) . . . . ?
C23 Si4 C18 Si3 155.5(2) . . . . ?
C23 Si4 C18 C6 22.6(4) . . . . ?
C24 Si4 C18 Si3 -84.5(3) . . . . ?
C24 Si4 C18 C6 142.6(3) . . . . ?
C25 C26 C27 C28 1.9(6) . . . . ?
C25 C26 C31 Si5 103.0(4) . . . . ?
C25 C26 C31 Si6 -122.5(4) . . . . ?
C25 C30 C42 Si7 -105.6(4) . . . . ?
C25 C30 C42 Si8 118.2(4) . . . . ?
C26 C25 C30 C29 3.5(6) . . . . ?
C26 C25 C30 C42 -178.1(4) . . . . ?
C26 C27 C28 C29 0.9(7) . . . . ?
C26 C27 C28 C38 -179.2(4) . . . . ?
C27 C26 C31 Si5 -76.2(4) . . . . ?
C27 C26 C31 Si6 58.2(4) . . . . ?
C27 C28 C29 C30 -1.5(7) . . . . ?
C27 C28 C38 C39 1.2(7) . . . . ?
C27 C28 C38 C40 120.9(5) . . . . ?
C27 C28 C38 C41 -119.8(5) . . . . ?
C28 C29 C30 C25 -0.6(6) . . . . ?
C28 C29 C30 C42 -179.2(4) . . . . ?
C29 C28 C38 C39 -178.9(5) . . . . ?
C29 C28 C38 C40 -59.2(6) . . . . ?
C29 C28 C38 C41 60.1(6) . . . . ?
C29 C30 C42 Si7 72.9(4) . . . . ?
C29 C30 C42 Si8 -63.3(4) . . . . ?
C30 C25 C26 C27 -4.0(6) . . . . ?
C30 C25 C26 C31 176.7(4) . . . . ?
C31 C26 C27 C28 -178.8(4) . . . . ?
C32 Si5 C31 Si6 54.6(3) . . . . ?
C32 Si5 C31 C26 -173.8(3) . . . . ?
C33 Si5 C31 Si6 -67.4(3) . . . . ?
C33 Si5 C31 C26 64.2(3) . . . . ?
C34 Si5 C31 Si6 173.6(2) . . . . ?
C34 Si5 C31 C26 -54.8(3) . . . . ?
C35 Si6 C31 Si5 -78.5(3) . . . . ?
C35 Si6 C31 C26 150.4(3) . . . . ?
C36 Si6 C31 Si5 40.9(3) . . . . ?
C36 Si6 C31 C26 -90.1(3) . . . . ?
C37 Si6 C31 Si5 162.5(2) . . . . ?
C37 Si6 C31 C26 31.5(3) . . . . ?
C38 C28 C29 C30 178.6(4) . . . . ?
C43 Si7 C42 Si8 -178.6(2) . . . . ?
C43 Si7 C42 C30 47.5(3) . . . . ?
C44 Si7 C42 Si8 -59.6(3) . . . . ?
C44 Si7 C42 C30 166.5(3) . . . . ?
C45 Si7 C42 Si8 62.9(3) . . . . ?
C45 Si7 C42 C30 -71.0(3) . . . . ?
C49 S N Sb1 -102.3(2) . . . . ?
C49 S N Sb2 155.6(2) . . . . ?
C49 C50 C51 C52 -2.0(7) . . . . ?
C50 C49 C54 C53 1.8(7) . . . . ?
C50 C51 C52 C53 4.1(7) . . . . ?
C50 C51 C52 C55 -173.8(5) . . . . ?
C51 C52 C53 C54 -3.3(7) . . . . ?
C52 C53 C54 C49 0.4(7) . . . . ?
C54 C49 C50 C51 -1.1(7) . . . . ?
C55 C52 C53 C54 174.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '70.0 mm'
_STOE_evaluation_LANA_completeness 95.9
_STOE_evaluation_LANA_max_2theta_available 66.9
_STOE_evaluation_LANA_max_2theta_desired 66.9
_STOE_evaluation_LANA_mean_redundancy 2.1
_STOE_evaluation_LANA_number_refls_after_OR 54177
_STOE_evaluation_LANA_number_refls_outliers 7051
_STOE_evaluation_LANA_number_refls_total 61228
_STOE_evaluation_LANA_number_refls_unique 26314
_STOE_evaluation_LANA_number_refls_written 54177
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.6   13.8   21.0   28.2   35.4   42.6   49.8   57.0   64.2
#----------------------------------------------------------------------------
<Resolution>    4.90   2.82   1.91   1.44   1.16   0.97   0.84   0.74   0.67
N(total)         220   1163   2630   4563   6854   8689  10783  13276  13050
<Redundancy>     1.9    2.2    2.1    2.2    2.2    2.1    2.0    2.0    2.1
Complet. [%%]    88.9   93.6   95.4   96.5   97.7   97.2   98.1   97.1   91.8
<I/sigma>      120.4   73.2   43.1   27.6   15.7    8.9    5.2    2.3    0.8
R(int)         0.038  0.033  0.032  0.033  0.046  0.070  0.104  0.208  0.419
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     8332
_STOE_measurement_max_exposure_per_frame '120.0 s'
_STOE_measurement_mean_exposure_per_frame '120.0 s'
_STOE_measurement_min_exposure_per_frame '120.0 s'
_STOE_measurement_total_exposure_time '2.4 h'
_STOE_measurement_total_frame_number 73
_STOE_measurement_total_run_number 1
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2440175'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-08-05 downloaded from the CCDC.
;
_audit_creation_date             2023-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        PP-TR75
_chemical_formula_moiety         'C51 H107 N Sb2 Si9'
_chemical_formula_sum            'C51 H107 N Sb2 Si9'
_chemical_formula_weight         1230.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   24.8225(13)
_cell_length_b                   13.0211(6)
_cell_length_c                   24.1973(12)
_cell_angle_alpha                90
_cell_angle_beta                 116.486(2)
_cell_angle_gamma                90
_cell_volume                     7000.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9590
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.140
_cell_measurement_theta_min      2.223
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0788 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.8884.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            120851
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.250
_diffrn_reflns_theta_min         1.813
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16181
_reflns_number_total             19047
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         19047
_refine_ls_number_restraints     592
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+6.2762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C41-C42 \\sim C41-C42A
 with sigma of 0.02
 C41-C43 \\sim C41-C43A
 with sigma of 0.02
 C41-C44 \\sim C41-C44A
 with sigma of 0.02
 Sb1-Sb1A \\sim Sb2-Sb2A
 with sigma of 0.001
 Sb1-Sb1B \\sim Sb2-Sb2B
 with sigma of 0.001
 Sb2B-Sb1B \\sim Sb2-Sb1 \\sim Sb2A-Sb1A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Sb2B \\sim Sb2 \\sim Sb2A \\sim Sb1A \\sim Sb1 \\sim Sb1B: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 1*[Sof(Sb1)+Sof(Sb2)]+1*[Sof(Sb1A)+Sof(Sb2A)]+1*[Sof(Sb1B)+Sof(Sb2B)]=1 with
 esd of 0.0001
 Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=
 Sof(H44F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(Sb1)=Sof(Sb2)=FVAR(2)
 Sof(Sb1A)=Sof(Sb2A)=FVAR(3)
 Sof(Sb1B)=Sof(Sb2B)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C21(H21), C34(H34), C45(H45)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C30(H30), C32(H32)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F), C42A(H42D,H42E,H42F)
;
_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
Sb1 Sb 0.21426(2) 0.59583(2) 0.46745(2) 0.02139(6) Uani 0.9498(8) 1 d D U P A 1
Sb2 Sb 0.29388(2) 0.44206(2) 0.54023(2) 0.01911(6) Uani 0.9498(8) 1 d D U P A 1
Si1 Si 0.35768(3) 0.68658(6) 0.53502(4) 0.03754(17) Uani 1 1 d . . . B 1
Si2 Si 0.28485(3) 0.63798(5) 0.69320(3) 0.02450(12) Uani 1 1 d . . . . .
Si3 Si 0.17751(3) 0.47212(5) 0.62761(3) 0.02679(13) Uani 1 1 d . . . . .
Si4 Si 0.12413(3) 0.90178(5) 0.39023(3) 0.02663(13) Uani 1 1 d . . . . .
Si5 Si 0.03478(3) 0.70362(5) 0.35718(3) 0.02478(12) Uani 1 1 d . . . . .
Si6 Si 0.26853(3) 0.46657(5) 0.31834(3) 0.02781(13) Uani 1 1 d . . . . .
Si7 Si 0.17989(3) 0.32279(5) 0.34920(3) 0.02527(12) Uani 1 1 d . . . . .
Si8 Si 0.48676(3) 0.33487(6) 0.62802(3) 0.03640(17) Uani 1 1 d . . . . .
Si9 Si 0.39002(4) 0.16624(6) 0.63434(3) 0.03825(17) Uani 1 1 d . . . . .
N N 0.30496(9) 0.59497(16) 0.52790(12) 0.0365(5) Uani 1 1 d . . . . .
C1 C 0.31962(18) 0.8146(2) 0.52000(18) 0.0605(8) Uani 1 1 d . . . B 1
H1A H 0.292257 0.821130 0.475908 0.091 Uiso 1 1 calc R U . B 1
H1B H 0.349981 0.869149 0.532273 0.091 Uiso 1 1 calc R U . B 1
H1C H 0.296685 0.820707 0.543945 0.091 Uiso 1 1 calc R U . B 1
C2 C 0.38874(15) 0.6715(3) 0.47828(16) 0.0620(9) Uani 1 1 d . . . B 1
H2A H 0.404288 0.601601 0.480804 0.093 Uiso 1 1 calc R U . B 1
H2B H 0.421429 0.720959 0.487629 0.093 Uiso 1 1 calc R U . B 1
H2C H 0.356860 0.684042 0.436531 0.093 Uiso 1 1 calc R U . B 1
C3 C 0.42100(14) 0.6864(3) 0.61469(14) 0.0507(7) Uani 1 1 d . . . B 1
H3A H 0.406052 0.707899 0.644157 0.076 Uiso 1 1 calc R U . B 1
H3B H 0.452326 0.734107 0.616644 0.076 Uiso 1 1 calc R U . B 1
H3C H 0.437866 0.617014 0.625112 0.076 Uiso 1 1 calc R U . B 1
C4 C 0.16987(8) 0.67684(15) 0.51481(8) 0.0164(3) Uani 1 1 d . . . . .
C5 C 0.17988(9) 0.66397(15) 0.57666(9) 0.0184(3) Uani 1 1 d . . . . .
C6 C 0.14667(10) 0.72253(17) 0.59942(9) 0.0231(4) Uani 1 1 d . . . . .
H6 H 0.154543 0.714314 0.641354 0.028 Uiso 1 1 calc R U . . .
C7 C 0.10274(10) 0.79199(17) 0.56298(9) 0.0238(4) Uani 1 1 d . . . . .
C8 C 0.09288(9) 0.80310(16) 0.50166(9) 0.0215(4) Uani 1 1 d . . . . .
H8 H 0.062991 0.850111 0.475811 0.026 Uiso 1 1 calc R U . . .
C9 C 0.12525(9) 0.74779(15) 0.47700(9) 0.0178(3) Uani 1 1 d . . . . .
C10 C 0.22250(10) 0.58480(16) 0.61969(9) 0.0218(4) Uani 1 1 d . . . . .
H10 H 0.243767 0.556143 0.596426 0.026 Uiso 1 1 calc R U . . .
C11 C 0.35334(11) 0.5577(2) 0.71101(11) 0.0337(5) Uani 1 1 d . . . . .
H11A H 0.345414 0.486597 0.718422 0.051 Uiso 1 1 calc R U . . .
H11B H 0.387315 0.584704 0.747929 0.051 Uiso 1 1 calc R U . . .
H11C H 0.363109 0.559960 0.676003 0.051 Uiso 1 1 calc R U . . .
C12 C 0.30080(12) 0.7746(2) 0.68112(12) 0.0366(5) Uani 1 1 d . . . . .
H12A H 0.310022 0.778508 0.645784 0.055 Uiso 1 1 calc R U . . .
H12B H 0.335289 0.799738 0.718215 0.055 Uiso 1 1 calc R U . . .
H12C H 0.265443 0.817004 0.673029 0.055 Uiso 1 1 calc R U . . .
C13 C 0.26865(11) 0.6342(2) 0.76192(10) 0.0318(5) Uani 1 1 d . . . . .
H13A H 0.232156 0.673876 0.753015 0.048 Uiso 1 1 calc R U . . .
H13B H 0.302643 0.663809 0.797758 0.048 Uiso 1 1 calc R U . . .
H13C H 0.262699 0.562801 0.770851 0.048 Uiso 1 1 calc R U . . .
C14 C 0.12478(14) 0.4234(2) 0.54913(12) 0.0428(6) Uani 1 1 d . . . . .
H14A H 0.098280 0.479263 0.524969 0.064 Uiso 1 1 calc R U . . .
H14B H 0.100468 0.367342 0.553224 0.064 Uiso 1 1 calc R U . . .
H14C H 0.147996 0.398128 0.528114 0.064 Uiso 1 1 calc R U . . .
C15 C 0.23004(13) 0.3657(2) 0.67063(13) 0.0389(6) Uani 1 1 d . . . . .
H15A H 0.257245 0.351896 0.652076 0.058 Uiso 1 1 calc R U . . .
H15B H 0.206815 0.303722 0.668476 0.058 Uiso 1 1 calc R U . . .
H15C H 0.253619 0.385801 0.713900 0.058 Uiso 1 1 calc R U . . .
C16 C 0.13091(13) 0.5053(2) 0.66799(13) 0.0387(6) Uani 1 1 d . . . . .
H16A H 0.156677 0.535388 0.708391 0.058 Uiso 1 1 calc R U . . .
H16B H 0.111758 0.443011 0.673627 0.058 Uiso 1 1 calc R U . . .
H16C H 0.099836 0.554943 0.643149 0.058 Uiso 1 1 calc R U . . .
C17 C 0.06503(11) 0.8535(2) 0.58712(11) 0.0315(5) Uani 1 1 d . . . . .
C18 C 0.08261(16) 0.8321(3) 0.65485(13) 0.0536(8) Uani 1 1 d . . . . .
H18A H 0.076642 0.759037 0.660245 0.080 Uiso 1 1 calc R U . . .
H18B H 0.057492 0.873411 0.668123 0.080 Uiso 1 1 calc R U . . .
H18C H 0.125031 0.849952 0.679807 0.080 Uiso 1 1 calc R U . . .
C19 C 0.07346(15) 0.9682(2) 0.57952(15) 0.0478(7) Uani 1 1 d . . . . .
H19A H 0.115812 0.986673 0.604275 0.072 Uiso 1 1 calc R U . . .
H19B H 0.048332 1.008042 0.593479 0.072 Uiso 1 1 calc R U . . .
H19C H 0.061629 0.983248 0.535946 0.072 Uiso 1 1 calc R U . . .
C20 C -0.00135(13) 0.8246(3) 0.54921(14) 0.0452(6) Uani 1 1 d . . . . .
H20A H -0.014211 0.842252 0.505774 0.068 Uiso 1 1 calc R U . . .
H20B H -0.025898 0.862386 0.564782 0.068 Uiso 1 1 calc R U . . .
H20C H -0.006371 0.750622 0.552847 0.068 Uiso 1 1 calc R U . . .
C21 C 0.10894(9) 0.76613(16) 0.40923(9) 0.0210(4) Uani 1 1 d . . . . .
H21 H 0.139056 0.723684 0.402474 0.025 Uiso 1 1 calc R U . . .
C22 C 0.17327(14) 0.9742(2) 0.46217(14) 0.0453(6) Uani 1 1 d . . . . .
H22A H 0.150269 0.990695 0.485044 0.068 Uiso 1 1 calc R U . . .
H22B H 0.187133 1.037827 0.451065 0.068 Uiso 1 1 calc R U . . .
H22C H 0.208094 0.931811 0.488023 0.068 Uiso 1 1 calc R U . . .
C23 C 0.05477(13) 0.9807(2) 0.34805(13) 0.0389(6) Uani 1 1 d . . . . .
H23A H 0.028904 0.947621 0.308672 0.058 Uiso 1 1 calc R U . . .
H23B H 0.066078 1.049356 0.340238 0.058 Uiso 1 1 calc R U . . .
H23C H 0.032962 0.986600 0.373140 0.058 Uiso 1 1 calc R U . . .
C24 C 0.16286(15) 0.8894(2) 0.33964(15) 0.0465(7) Uani 1 1 d . . . . .
H24A H 0.200597 0.851451 0.361659 0.070 Uiso 1 1 calc R U . . .
H24B H 0.171550 0.957939 0.328900 0.070 Uiso 1 1 calc R U . . .
H24C H 0.136728 0.852350 0.301863 0.070 Uiso 1 1 calc R U . . .
C25 C 0.03719(12) 0.5672(2) 0.38219(13) 0.0369(5) Uani 1 1 d . . . . .
H25A H 0.074303 0.534736 0.385987 0.055 Uiso 1 1 calc R U . . .
H25B H 0.002344 0.530080 0.351500 0.055 Uiso 1 1 calc R U . . .
H25C H 0.036189 0.565256 0.422212 0.055 Uiso 1 1 calc R U . . .
C26 C -0.03252(10) 0.76537(19) 0.35924(11) 0.0306(5) Uani 1 1 d . . . . .
H26A H -0.030348 0.756902 0.400423 0.046 Uiso 1 1 calc R U . . .
H26B H -0.069279 0.732792 0.328500 0.046 Uiso 1 1 calc R U . . .
H26C H -0.033110 0.838700 0.349863 0.046 Uiso 1 1 calc R U . . .
C27 C 0.02670(13) 0.7056(2) 0.27638(11) 0.0385(6) Uani 1 1 d . . . . .
H27A H 0.025071 0.776879 0.262742 0.058 Uiso 1 1 calc R U . . .
H27B H -0.010452 0.670050 0.248841 0.058 Uiso 1 1 calc R U . . .
H27C H 0.061248 0.670858 0.275316 0.058 Uiso 1 1 calc R U . . .
C28 C 0.32916(9) 0.34549(16) 0.48976(9) 0.0198(4) Uani 1 1 d . . . . .
C29 C 0.30490(9) 0.33448(16) 0.42489(9) 0.0192(4) Uani 1 1 d . . . . .
C30 C 0.32888(9) 0.26018(17) 0.40043(9) 0.0235(4) Uani 1 1 d . . . . .
H30 H 0.312472 0.253647 0.356841 0.028 Uiso 1 1 calc R U . . .
C31 C 0.37591(10) 0.19525(18) 0.43739(10) 0.0263(4) Uani 1 1 d . . . . .
C32 C 0.39836(10) 0.20590(18) 0.50095(10) 0.0272(4) Uani 1 1 d . . . . .
H32 H 0.429918 0.161675 0.527030 0.033 Uiso 1 1 calc R U . . .
C33 C 0.37645(9) 0.27892(17) 0.52806(9) 0.0227(4) Uani 1 1 d . . . . .
C34 C 0.25319(9) 0.39781(16) 0.37927(9) 0.0201(4) Uani 1 1 d . . . . .
H34 H 0.248126 0.454266 0.404575 0.024 Uiso 1 1 calc R U . . .
C35 C 0.35117(13) 0.4832(2) 0.34503(15) 0.0445(6) Uani 1 1 d . . . . .
H35A H 0.370011 0.506519 0.388060 0.067 Uiso 1 1 calc R U . . .
H35B H 0.357952 0.534411 0.319091 0.067 Uiso 1 1 calc R U . . .
H35C H 0.368896 0.417545 0.341936 0.067 Uiso 1 1 calc R U . . .
C36 C 0.23307(15) 0.5967(2) 0.30679(13) 0.0419(6) Uani 1 1 d . . . . .
H36A H 0.189688 0.589274 0.293065 0.063 Uiso 1 1 calc R U . . .
H36B H 0.240030 0.634240 0.275453 0.063 Uiso 1 1 calc R U . . .
H36C H 0.250940 0.634782 0.345817 0.063 Uiso 1 1 calc R U . . .
C37 C 0.23883(14) 0.3998(2) 0.24160(12) 0.0410(6) Uani 1 1 d . . . . .
H37A H 0.260438 0.334948 0.246190 0.062 Uiso 1 1 calc R U . . .
H37B H 0.244767 0.443815 0.211910 0.062 Uiso 1 1 calc R U . . .
H37C H 0.195797 0.385865 0.226654 0.062 Uiso 1 1 calc R U . . .
C38 C 0.16414(12) 0.2826(2) 0.41490(12) 0.0368(5) Uani 1 1 d . . . . .
H38A H 0.198866 0.245029 0.445445 0.055 Uiso 1 1 calc R U . . .
H38B H 0.128561 0.238130 0.399376 0.055 Uiso 1 1 calc R U . . .
H38C H 0.156751 0.343604 0.434244 0.055 Uiso 1 1 calc R U . . .
C39 C 0.11670(11) 0.4072(2) 0.29666(12) 0.0362(5) Uani 1 1 d . . . . .
H39A H 0.118373 0.472742 0.317250 0.054 Uiso 1 1 calc R U . . .
H39B H 0.078187 0.373312 0.286625 0.054 Uiso 1 1 calc R U . . .
H39C H 0.120473 0.419658 0.258592 0.054 Uiso 1 1 calc R U . . .
C40 C 0.18180(12) 0.20259(19) 0.30765(12) 0.0329(5) Uani 1 1 d . . . . .
H40A H 0.189486 0.220157 0.272427 0.049 Uiso 1 1 calc R U . . .
H40B H 0.143019 0.167159 0.292887 0.049 Uiso 1 1 calc R U . . .
H40C H 0.213897 0.157538 0.335904 0.049 Uiso 1 1 calc R U . . .
C41 C 0.40169(12) 0.1141(2) 0.41024(11) 0.0371(5) Uani 1 1 d D . . . .
C42 C 0.46930(18) 0.1240(4) 0.4390(2) 0.0460(10) Uani 0.784(5) 1 d D . P C 1
H42A H 0.480093 0.192669 0.430643 0.069 Uiso 0.784(5) 1 calc R U P C 1
H42B H 0.485726 0.072143 0.421352 0.069 Uiso 0.784(5) 1 calc R U P C 1
H42C H 0.485990 0.113677 0.483718 0.069 Uiso 0.784(5) 1 calc R U P C 1
C43 C 0.3750(2) 0.1188(4) 0.34042(16) 0.0534(11) Uani 0.784(5) 1 d D . P C 1
H43A H 0.331367 0.108207 0.322580 0.080 Uiso 0.784(5) 1 calc R U P C 1
H43B H 0.393020 0.065117 0.325649 0.080 Uiso 0.784(5) 1 calc R U P C 1
H43C H 0.383267 0.186248 0.327896 0.080 Uiso 0.784(5) 1 calc R U P C 1
C44 C 0.38519(18) 0.0055(3) 0.42698(18) 0.0469(9) Uani 0.784(5) 1 d D . P C 1
H44A H 0.403942 -0.002645 0.471961 0.070 Uiso 0.784(5) 1 calc R U P C 1
H44B H 0.399973 -0.048247 0.408837 0.070 Uiso 0.784(5) 1 calc R U P C 1
H44C H 0.341387 -0.000288 0.410575 0.070 Uiso 0.784(5) 1 calc R U P C 1
C45 C 0.40697(10) 0.28339(19) 0.59838(9) 0.0284(4) Uani 1 1 d . . . . .
H45 H 0.385131 0.339960 0.607853 0.034 Uiso 1 1 calc R U . . .
C46 C 0.48511(14) 0.4364(3) 0.57255(15) 0.0501(7) Uani 1 1 d . . . . .
H46A H 0.480969 0.404069 0.534288 0.075 Uiso 1 1 calc R U . . .
H46B H 0.522607 0.476003 0.590942 0.075 Uiso 1 1 calc R U . . .
H46C H 0.450900 0.482381 0.563379 0.075 Uiso 1 1 calc R U . . .
C47 C 0.54391(13) 0.2376(3) 0.63345(14) 0.0502(7) Uani 1 1 d . . . . .
H47A H 0.545901 0.183488 0.662429 0.075 Uiso 1 1 calc R U . . .
H47B H 0.583362 0.270720 0.648142 0.075 Uiso 1 1 calc R U . . .
H47C H 0.532552 0.207520 0.592630 0.075 Uiso 1 1 calc R U . . .
C48 C 0.51032(15) 0.3929(3) 0.70614(15) 0.0602(9) Uani 1 1 d . . . . .
H48A H 0.479997 0.442753 0.704274 0.090 Uiso 1 1 calc R U . . .
H48B H 0.549148 0.427537 0.719303 0.090 Uiso 1 1 calc R U . . .
H48C H 0.514168 0.338658 0.735781 0.090 Uiso 1 1 calc R U . . .
C49 C 0.4069(2) 0.1958(3) 0.71600(15) 0.0692(10) Uani 1 1 d . . . . .
H49A H 0.450578 0.200242 0.741151 0.104 Uiso 1 1 calc R U . . .
H49B H 0.390640 0.141255 0.732111 0.104 Uiso 1 1 calc R U . . .
H49C H 0.388361 0.261508 0.717569 0.104 Uiso 1 1 calc R U . . .
C50 C 0.30816(16) 0.1394(3) 0.59064(17) 0.0579(8) Uani 1 1 d . . . . .
H50A H 0.285302 0.201309 0.589611 0.087 Uiso 1 1 calc R U . . .
H50B H 0.297119 0.083713 0.610888 0.087 Uiso 1 1 calc R U . . .
H50C H 0.298895 0.118935 0.548359 0.087 Uiso 1 1 calc R U . . .
C51 C 0.43275(18) 0.0482(3) 0.63392(18) 0.0613(9) Uani 1 1 d . . . . .
H51A H 0.423427 0.030257 0.591263 0.092 Uiso 1 1 calc R U . . .
H51B H 0.421189 -0.008724 0.652927 0.092 Uiso 1 1 calc R U . . .
H51C H 0.476020 0.061122 0.657352 0.092 Uiso 1 1 calc R U . . .
C43A C 0.4079(6) 0.1702(11) 0.3513(5) 0.0393(18) Uani 0.216(5) 1 d D . P C 2
H43D H 0.368823 0.198912 0.322622 0.059 Uiso 0.216(5) 1 calc R U P C 2
H43E H 0.420640 0.119303 0.329735 0.059 Uiso 0.216(5) 1 calc R U P C 2
H43F H 0.437759 0.225456 0.366960 0.059 Uiso 0.216(5) 1 calc R U P C 2
C44A C 0.3580(6) 0.0319(10) 0.3813(7) 0.0467(19) Uani 0.216(5) 1 d D . P C 2
H44D H 0.375617 -0.020574 0.365249 0.070 Uiso 0.216(5) 1 calc R U P C 2
H44E H 0.321820 0.060220 0.347266 0.070 Uiso 0.216(5) 1 calc R U P C 2
H44F H 0.347213 0.000936 0.411919 0.070 Uiso 0.216(5) 1 calc R U P C 2
C42A C 0.4677(6) 0.0883(14) 0.4508(8) 0.041(2) Uani 0.216(5) 1 d D . P C 2
H42D H 0.491699 0.151415 0.460470 0.062 Uiso 0.216(5) 1 calc R U P C 2
H42E H 0.481905 0.040687 0.428734 0.062 Uiso 0.216(5) 1 calc R U P C 2
H42F H 0.471939 0.056242 0.489139 0.062 Uiso 0.216(5) 1 calc R U P C 2
Sb1A Sb 0.1941(2) 0.5506(5) 0.46674(19) 0.0219(5) Uani 0.0334(6) 1 d D U P A 2
Sb1B Sb 0.2371(4) 0.6317(7) 0.4930(5) 0.0222(5) Uani 0.0169(5) 1 d D U P A 3
Sb2B Sb 0.3143(5) 0.4678(7) 0.5398(4) 0.0194(6) Uani 0.0169(5) 1 d D U P A 3
Sb2A Sb 0.2860(4) 0.4211(6) 0.5403(5) 0.0197(6) Uani 0.0334(6) 1 d D 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
Sb1 Sb2 2.8130(3) . ?
Sb1 N 2.067(2) . ?
Sb1 C4 2.1833(19) . ?
Sb2 N 2.050(2) . ?
Sb2 C28 2.189(2) . ?
Si1 N 1.722(2) . ?
Si1 C1 1.870(4) . ?
Si1 C2 1.861(3) . ?
Si1 C3 1.867(3) . ?
Si2 C10 1.893(2) . ?
Si2 C11 1.875(2) . ?
Si2 C12 1.873(3) . ?
Si2 C13 1.878(2) . ?
Si3 C10 1.904(2) . ?
Si3 C14 1.872(3) . ?
Si3 C15 1.869(3) . ?
Si3 C16 1.868(3) . ?
Si4 C21 1.905(2) . ?
Si4 C22 1.874(3) . ?
Si4 C23 1.870(3) . ?
Si4 C24 1.870(3) . ?
Si5 C21 1.889(2) . ?
Si5 C25 1.869(3) . ?
Si5 C26 1.874(2) . ?
Si5 C27 1.874(2) . ?
Si6 C34 1.903(2) . ?
Si6 C35 1.868(3) . ?
Si6 C36 1.872(3) . ?
Si6 C37 1.878(3) . ?
Si7 C34 1.901(2) . ?
Si7 C38 1.873(3) . ?
Si7 C39 1.872(2) . ?
Si7 C40 1.872(2) . ?
Si8 C45 1.902(3) . ?
Si8 C46 1.872(3) . ?
Si8 C47 1.862(3) . ?
Si8 C48 1.871(3) . ?
Si9 C45 1.894(3) . ?
Si9 C49 1.868(3) . ?
Si9 C50 1.858(4) . ?
Si9 C51 1.870(3) . ?
N Sb1A 2.543(6) . ?
N Sb1B 1.584(9) . ?
N Sb2B 1.679(9) . ?
N Sb2A 2.358(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.414(3) . ?
C4 C9 1.419(3) . ?
C4 Sb1A 2.245(5) . ?
C4 Sb1B 2.049(8) . ?
C5 C6 1.403(3) . ?
C5 C10 1.511(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(3) . ?
C7 C8 1.400(3) . ?
C7 C17 1.532(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(3) . ?
C9 C21 1.523(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.522(3) . ?
C17 C19 1.531(4) . ?
C17 C20 1.533(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.416(3) . ?
C28 C33 1.420(3) . ?
C28 Sb2B 2.131(9) . ?
C28 Sb2A 2.186(11) . ?
C29 C30 1.398(3) . ?
C29 C34 1.511(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(3) . ?
C31 C32 1.390(3) . ?
C31 C41 1.528(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(3) . ?
C33 C45 1.524(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.508(5) . ?
C41 C43 1.516(4) . ?
C41 C44 1.575(5) . ?
C41 C43A 1.669(12) . ?
C41 C44A 1.461(12) . ?
C41 C42A 1.525(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
Sb1A Sb2A 2.756(7) . ?
Sb1B Sb2B 2.751(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
N Sb1 Sb2 46.65(6) . . ?
N Sb1 C4 106.06(8) . . ?
C4 Sb1 Sb2 113.17(5) . . ?
N Sb2 Sb1 47.15(6) . . ?
N Sb2 C28 111.32(9) . . ?
C28 Sb2 Sb1 113.81(5) . . ?
N Si1 C1 107.62(14) . . ?
N Si1 C2 113.56(15) . . ?
N Si1 C3 110.77(13) . . ?
C2 Si1 C1 106.87(19) . . ?
C2 Si1 C3 109.08(15) . . ?
C3 Si1 C1 108.76(17) . . ?
C11 Si2 C10 106.85(11) . . ?
C11 Si2 C13 108.18(11) . . ?
C12 Si2 C10 109.99(11) . . ?
C12 Si2 C11 109.39(12) . . ?
C12 Si2 C13 107.88(12) . . ?
C13 Si2 C10 114.47(11) . . ?
C14 Si3 C10 109.57(11) . . ?
C15 Si3 C10 109.41(11) . . ?
C15 Si3 C14 108.20(14) . . ?
C16 Si3 C10 113.72(11) . . ?
C16 Si3 C14 107.05(14) . . ?
C16 Si3 C15 108.74(13) . . ?
C22 Si4 C21 111.04(11) . . ?
C23 Si4 C21 114.10(11) . . ?
C23 Si4 C22 106.85(14) . . ?
C23 Si4 C24 107.89(14) . . ?
C24 Si4 C21 107.03(12) . . ?
C24 Si4 C22 109.86(15) . . ?
C25 Si5 C21 108.21(11) . . ?
C25 Si5 C26 107.42(12) . . ?
C25 Si5 C27 108.90(13) . . ?
C26 Si5 C21 114.36(10) . . ?
C27 Si5 C21 107.98(11) . . ?
C27 Si5 C26 109.87(12) . . ?
C35 Si6 C34 110.79(12) . . ?
C35 Si6 C36 108.48(14) . . ?
C35 Si6 C37 106.37(14) . . ?
C36 Si6 C34 107.36(11) . . ?
C36 Si6 C37 108.69(13) . . ?
C37 Si6 C34 114.99(11) . . ?
C38 Si7 C34 110.19(10) . . ?
C39 Si7 C34 109.11(11) . . ?
C39 Si7 C38 108.16(13) . . ?
C40 Si7 C34 112.70(10) . . ?
C40 Si7 C38 106.68(12) . . ?
C40 Si7 C39 109.89(12) . . ?
C46 Si8 C45 107.01(12) . . ?
C47 Si8 C45 114.79(14) . . ?
C47 Si8 C46 107.65(16) . . ?
C47 Si8 C48 108.55(15) . . ?
C48 Si8 C45 109.09(13) . . ?
C48 Si8 C46 109.67(18) . . ?
C49 Si9 C45 109.20(15) . . ?
C49 Si9 C51 108.36(18) . . ?
C50 Si9 C45 107.50(13) . . ?
C50 Si9 C49 108.27(19) . . ?
C50 Si9 C51 108.72(18) . . ?
C51 Si9 C45 114.62(14) . . ?
Sb2 N Sb1 86.20(8) . . ?
Si1 N Sb1 127.34(13) . . ?
Si1 N Sb2 143.49(12) . . ?
Sb1B N Sb2B 114.9(6) . . ?
Sb2A N Sb1A 68.3(2) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 Sb1 127.37(14) . . ?
C5 C4 C9 118.56(17) . . ?
C5 C4 Sb1A 120.03(18) . . ?
C5 C4 Sb1B 117.4(3) . . ?
C9 C4 Sb1 114.05(13) . . ?
C9 C4 Sb1A 117.06(17) . . ?
C9 C4 Sb1B 120.8(3) . . ?
C4 C5 C10 123.30(17) . . ?
C6 C5 C4 119.62(18) . . ?
C6 C5 C10 116.97(17) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.51(18) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C8 117.20(19) . . ?
C6 C7 C17 122.62(19) . . ?
C8 C7 C17 120.18(18) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.56(18) . . ?
C9 C8 H8 118.7 . . ?
C4 C9 C21 123.56(17) . . ?
C8 C9 C4 119.53(17) . . ?
C8 C9 C21 116.89(17) . . ?
Si2 C10 Si3 117.24(11) . . ?
Si2 C10 H10 104.5 . . ?
Si3 C10 H10 104.5 . . ?
C5 C10 Si2 115.19(15) . . ?
C5 C10 Si3 109.47(15) . . ?
C5 C10 H10 104.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C17 C20 108.7(2) . . ?
C18 C17 C7 112.60(19) . . ?
C18 C17 C19 108.6(2) . . ?
C18 C17 C20 108.4(2) . . ?
C19 C17 C7 108.9(2) . . ?
C19 C17 C20 109.6(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21 103.3 . . ?
Si5 C21 Si4 118.52(10) . . ?
Si5 C21 H21 103.3 . . ?
C9 C21 Si4 114.78(14) . . ?
C9 C21 Si5 111.25(14) . . ?
C9 C21 H21 103.3 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si5 C26 H26A 109.5 . . ?
Si5 C26 H26B 109.5 . . ?
Si5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si5 C27 H27A 109.5 . . ?
Si5 C27 H27B 109.5 . . ?
Si5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Sb2 126.76(14) . . ?
C29 C28 C33 118.73(18) . . ?
C29 C28 Sb2B 127.6(3) . . ?
C29 C28 Sb2A 126.4(3) . . ?
C33 C28 Sb2 113.97(14) . . ?
C33 C28 Sb2B 112.8(3) . . ?
C33 C28 Sb2A 112.2(2) . . ?
C28 C29 C34 123.89(18) . . ?
C30 C29 C28 119.25(18) . . ?
C30 C29 C34 116.86(17) . . ?
C29 C30 H30 118.6 . . ?
C31 C30 C29 122.71(19) . . ?
C31 C30 H30 118.6 . . ?
C30 C31 C41 122.34(19) . . ?
C32 C31 C30 117.19(19) . . ?
C32 C31 C41 120.5(2) . . ?
C31 C32 H32 118.7 . . ?
C31 C32 C33 122.7(2) . . ?
C33 C32 H32 118.7 . . ?
C28 C33 C45 124.04(18) . . ?
C32 C33 C28 119.40(18) . . ?
C32 C33 C45 116.53(18) . . ?
Si6 C34 H34 104.6 . . ?
Si7 C34 Si6 115.68(10) . . ?
Si7 C34 H34 104.6 . . ?
C29 C34 Si6 115.13(15) . . ?
C29 C34 Si7 110.83(14) . . ?
C29 C34 H34 104.6 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C36 H36A 109.5 . . ?
Si6 C36 H36B 109.5 . . ?
Si6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si7 C38 H38A 109.5 . . ?
Si7 C38 H38B 109.5 . . ?
Si7 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si7 C39 H39A 109.5 . . ?
Si7 C39 H39B 109.5 . . ?
Si7 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si7 C40 H40A 109.5 . . ?
Si7 C40 H40B 109.5 . . ?
Si7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C41 C44 107.7(2) . . ?
C31 C41 C43A 106.3(4) . . ?
C42 C41 C31 109.6(3) . . ?
C42 C41 C43 110.8(3) . . ?
C42 C41 C44 108.8(3) . . ?
C43 C41 C31 113.1(2) . . ?
C43 C41 C44 106.8(3) . . ?
C44A C41 C31 110.4(6) . . ?
C44A C41 C43A 104.0(8) . . ?
C44A C41 C42A 120.1(9) . . ?
C42A C41 C31 114.3(7) . . ?
C42A C41 C43A 99.4(9) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si8 C45 H45 103.5 . . ?
Si9 C45 Si8 121.19(12) . . ?
Si9 C45 H45 103.5 . . ?
C33 C45 Si8 110.49(16) . . ?
C33 C45 Si9 112.36(17) . . ?
C33 C45 H45 103.5 . . ?
Si8 C46 H46A 109.5 . . ?
Si8 C46 H46B 109.5 . . ?
Si8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si8 C47 H47A 109.5 . . ?
Si8 C47 H47B 109.5 . . ?
Si8 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si8 C48 H48A 109.5 . . ?
Si8 C48 H48B 109.5 . . ?
Si8 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si9 C49 H49A 109.5 . . ?
Si9 C49 H49B 109.5 . . ?
Si9 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si9 C50 H50A 109.5 . . ?
Si9 C50 H50B 109.5 . . ?
Si9 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si9 C51 H51A 109.5 . . ?
Si9 C51 H51B 109.5 . . ?
Si9 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C41 C43A H43D 109.5 . . ?
C41 C43A H43E 109.5 . . ?
C41 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C41 C44A H44D 109.5 . . ?
C41 C44A H44E 109.5 . . ?
C41 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C41 C42A H42D 109.5 . . ?
C41 C42A H42E 109.5 . . ?
C41 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
N Sb1A Sb2A 52.7(2) . . ?
C4 Sb1A N 90.1(2) . . ?
C4 Sb1A Sb2A 116.7(3) . . ?
N Sb1B C4 138.1(6) . . ?
N Sb1B Sb2B 33.6(3) . . ?
C4 Sb1B Sb2B 127.9(4) . . ?
N Sb2B C28 133.2(6) . . ?
N Sb2B Sb1B 31.5(3) . . ?
C28 Sb2B Sb1B 127.7(4) . . ?
N Sb2A Sb1A 59.0(2) . . ?
C28 Sb2A N 100.7(4) . . ?
C28 Sb2A Sb1A 112.7(4) . . ?

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 C4 C5 C6 -179.52(16) . . . . ?
Sb1 C4 C5 C10 -3.3(3) . . . . ?
Sb1 C4 C9 C8 178.87(15) . . . . ?
Sb1 C4 C9 C21 0.4(3) . . . . ?
Sb2 C28 C29 C30 -172.39(16) . . . . ?
Sb2 C28 C29 C34 6.7(3) . . . . ?
Sb2 C28 C33 C32 173.24(18) . . . . ?
Sb2 C28 C33 C45 -8.5(3) . . . . ?
C1 Si1 N Sb1 34.8(2) . . . . ?
C1 Si1 N Sb2 -172.3(2) . . . . ?
C2 Si1 N Sb1 -83.3(2) . . . . ?
C2 Si1 N Sb2 69.7(3) . . . . ?
C3 Si1 N Sb1 153.56(17) . . . . ?
C3 Si1 N Sb2 -53.5(3) . . . . ?
C4 C5 C6 C7 1.5(3) . . . . ?
C4 C5 C10 Si2 122.10(19) . . . . ?
C4 C5 C10 Si3 -103.3(2) . . . . ?
C4 C9 C21 Si4 -117.22(19) . . . . ?
C4 C9 C21 Si5 104.7(2) . . . . ?
C5 C4 C9 C8 0.4(3) . . . . ?
C5 C4 C9 C21 -178.07(19) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C5 C6 C7 C17 178.0(2) . . . . ?
C6 C5 C10 Si2 -61.6(2) . . . . ?
C6 C5 C10 Si3 73.0(2) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C6 C7 C17 C18 1.8(4) . . . . ?
C6 C7 C17 C19 122.4(3) . . . . ?
C6 C7 C17 C20 -118.3(3) . . . . ?
C7 C8 C9 C4 0.3(3) . . . . ?
C7 C8 C9 C21 178.9(2) . . . . ?
C8 C7 C17 C18 -179.4(3) . . . . ?
C8 C7 C17 C19 -58.9(3) . . . . ?
C8 C7 C17 C20 60.5(3) . . . . ?
C8 C9 C21 Si4 64.3(2) . . . . ?
C8 C9 C21 Si5 -73.8(2) . . . . ?
C9 C4 C5 C6 -1.2(3) . . . . ?
C9 C4 C5 C10 174.93(19) . . . . ?
C10 C5 C6 C7 -174.9(2) . . . . ?
C11 Si2 C10 Si3 85.09(14) . . . . ?
C11 Si2 C10 C5 -143.89(16) . . . . ?
C12 Si2 C10 Si3 -156.27(13) . . . . ?
C12 Si2 C10 C5 -25.26(19) . . . . ?
C13 Si2 C10 Si3 -34.64(16) . . . . ?
C13 Si2 C10 C5 96.38(17) . . . . ?
C17 C7 C8 C9 -179.0(2) . . . . ?
C25 Si5 C21 Si4 173.41(13) . . . . ?
C25 Si5 C21 C9 -50.26(17) . . . . ?
C26 Si5 C21 Si4 -66.93(15) . . . . ?
C26 Si5 C21 C9 69.40(17) . . . . ?
C27 Si5 C21 Si4 55.69(15) . . . . ?
C27 Si5 C21 C9 -167.98(15) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C28 C29 C34 Si6 125.98(19) . . . . ?
C28 C29 C34 Si7 -100.3(2) . . . . ?
C28 C33 C45 Si8 -109.0(2) . . . . ?
C28 C33 C45 Si9 112.2(2) . . . . ?
C29 C28 C33 C32 1.1(3) . . . . ?
C29 C28 C33 C45 179.3(2) . . . . ?
C29 C30 C31 C32 0.8(4) . . . . ?
C29 C30 C31 C41 179.8(2) . . . . ?
C30 C29 C34 Si6 -54.9(2) . . . . ?
C30 C29 C34 Si7 78.8(2) . . . . ?
C30 C31 C32 C33 -1.1(4) . . . . ?
C30 C31 C41 C42 129.4(3) . . . . ?
C30 C31 C41 C43 5.3(4) . . . . ?
C30 C31 C41 C44 -112.5(3) . . . . ?
C30 C31 C41 C43A 43.0(6) . . . . ?
C30 C31 C41 C44A -69.3(7) . . . . ?
C30 C31 C41 C42A 151.6(8) . . . . ?
C31 C32 C33 C28 0.2(4) . . . . ?
C31 C32 C33 C45 -178.2(2) . . . . ?
C32 C31 C41 C42 -51.6(4) . . . . ?
C32 C31 C41 C43 -175.8(3) . . . . ?
C32 C31 C41 C44 66.5(3) . . . . ?
C32 C31 C41 C43A -138.1(6) . . . . ?
C32 C31 C41 C44A 109.7(7) . . . . ?
C32 C31 C41 C42A -29.4(9) . . . . ?
C32 C33 C45 Si8 69.2(2) . . . . ?
C32 C33 C45 Si9 -69.5(2) . . . . ?
C33 C28 C29 C30 -1.3(3) . . . . ?
C33 C28 C29 C34 177.8(2) . . . . ?
C34 C29 C30 C31 -178.8(2) . . . . ?
C41 C31 C32 C33 179.9(2) . . . . ?
C49 Si9 C45 Si8 64.6(2) . . . . ?
C49 Si9 C45 C33 -161.7(2) . . . . ?
C50 Si9 C45 Si8 -178.15(16) . . . . ?
C50 Si9 C45 C33 -44.4(2) . . . . ?
C51 Si9 C45 Si8 -57.2(2) . . . . ?
C51 Si9 C45 C33 76.6(2) . . . . ?
Sb1A C4 C5 C6 -157.2(2) . . . . ?
Sb1A C4 C5 C10 19.0(3) . . . . ?
Sb1A C4 C9 C8 157.0(3) . . . . ?
Sb1A C4 C9 C21 -21.4(3) . . . . ?
Sb1B N Sb2B C28 94.1(9) . . . . ?
Sb1B C4 C5 C6 158.6(4) . . . . ?
Sb1B C4 C5 C10 -25.3(4) . . . . ?
Sb1B C4 C9 C8 -158.7(4) . . . . ?
Sb1B C4 C9 C21 22.8(5) . . . . ?
Sb2B N Sb1B C4 89.1(10) . . . . ?
Sb2B C28 C29 C30 167.3(5) . . . . ?
Sb2B C28 C29 C34 -13.6(5) . . . . ?
Sb2B C28 C33 C32 -169.2(4) . . . . ?
Sb2B C28 C33 C45 9.1(5) . . . . ?
Sb2A C28 C29 C30 -161.4(3) . . . . ?
Sb2A C28 C29 C34 17.6(4) . . . . ?
Sb2A C28 C33 C32 163.9(3) . . . . ?
Sb2A C28 C33 C45 -17.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2440171'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-08-05 downloaded from the CCDC.
;
_audit_creation_date             2025-02-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        PP-197
_chemical_formula_moiety         'C38 H68 Bi N3 O2 S Si4'
_chemical_formula_sum            'C38 H68 Bi N3 O2 S Si4'
_chemical_formula_weight         952.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.785(4)
_cell_length_b                   13.602(5)
_cell_length_c                   40.116(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.571(12)
_cell_angle_gamma                90
_cell_volume                     4771(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2647
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      20.064
_cell_measurement_theta_min      2.141
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.576
_exptl_absorpt_coefficient_mu    3.871
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1491 before and 0.0948 after correction.
The Ratio of minimum to maximum transmission is 0.8003.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1050
_diffrn_reflns_av_unetI/netI     0.1611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            20235
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.040
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5798
_reflns_number_total             8854
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.386
_refine_diff_density_min         -2.550
_refine_diff_density_rms         0.646
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         8854
_refine_ls_number_restraints     420
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0002P)²+75.4576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2050
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9933(5)
 0.0067(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Ternary CH refined with riding coordinates:
 C14(H14), C25(H25)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C33(H33), C34(H34), C36(H36), C37(H37)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C38(H38A,H38B,H38C)
;
_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
Bi Bi 0.53245(7) 0.29521(4) 0.65144(2) 0.0261(2) Uani 1 1 d . . . . .
S S 0.4768(5) 0.1353(3) 0.70284(9) 0.0388(10) Uani 1 1 d . . . . .
Si1 Si 0.3905(5) 0.0725(3) 0.57798(9) 0.0300(9) Uani 1 1 d . . . . .
Si2 Si 0.7179(5) -0.0273(3) 0.60753(10) 0.0332(9) Uani 1 1 d . . . . .
Si3 Si 0.5599(5) 0.5270(3) 0.57645(10) 0.0286(9) Uani 1 1 d . . . . .
Si4 Si 0.9064(5) 0.5243(3) 0.61631(10) 0.0329(9) Uani 1 1 d . . . . .
O1 O 0.3249(15) 0.1854(7) 0.7001(3) 0.048(2) Uani 1 1 d . . . . .
O2 O 0.4703(16) 0.0285(7) 0.7092(3) 0.052(2) Uani 1 1 d . . . . .
N1 N 0.5771(16) 0.1569(8) 0.6739(3) 0.0373(19) Uani 1 1 d . . . . .
N2 N 0.7272(15) 0.4356(8) 0.7093(3) 0.031(2) Uani 1 1 d . . . . .
N3 N 0.8759(16) 0.3183(8) 0.6964(3) 0.037(2) Uani 1 1 d . . . . .
C1 C 0.7370(18) 0.3581(10) 0.6870(3) 0.0315(18) Uani 1 1 d . . . . .
C2 C 0.859(2) 0.4411(10) 0.7312(4) 0.039(3) Uani 1 1 d . . . . .
C3 C 0.953(2) 0.3696(12) 0.7231(4) 0.051(4) Uani 1 1 d . . . . .
C4 C 0.5923(19) 0.5001(11) 0.7101(4) 0.041(3) Uani 1 1 d . . . . .
H4A H 0.618134 0.566590 0.703087 0.061 Uiso 1 1 calc R U . . .
H4B H 0.561347 0.502281 0.732908 0.061 Uiso 1 1 calc R U . . .
H4C H 0.507929 0.474299 0.694814 0.061 Uiso 1 1 calc R U . . .
C5 C 0.877(2) 0.5175(12) 0.7584(4) 0.052(4) Uani 1 1 d . . . . .
H5A H 0.956649 0.496292 0.775753 0.078 Uiso 1 1 calc R U . . .
H5B H 0.780333 0.525813 0.768212 0.078 Uiso 1 1 calc R U . . .
H5C H 0.907324 0.580127 0.748863 0.078 Uiso 1 1 calc R U . . .
C6 C 1.105(3) 0.3366(16) 0.7400(6) 0.098(9) Uani 1 1 d . . . . .
H6A H 1.092631 0.274512 0.751769 0.147 Uiso 1 1 calc R U . . .
H6B H 1.145396 0.386789 0.756021 0.147 Uiso 1 1 calc R U . . .
H6C H 1.177348 0.327106 0.723034 0.147 Uiso 1 1 calc R U . . .
C7 C 0.931(2) 0.2295(11) 0.6805(4) 0.048(4) Uani 1 1 d . . . . .
H7A H 0.875646 0.171998 0.687681 0.072 Uiso 1 1 calc R U . . .
H7B H 1.040798 0.221281 0.687135 0.072 Uiso 1 1 calc R U . . .
H7C H 0.914039 0.236080 0.656104 0.072 Uiso 1 1 calc R U . . .
C8 C 0.6667(17) 0.2702(9) 0.6066(3) 0.026(2) Uani 1 1 d . . . . .
C9 C 0.6769(17) 0.1764(9) 0.5899(3) 0.0276(19) Uani 1 1 d . . . . .
C10 C 0.7458(16) 0.1702(10) 0.5610(3) 0.026(2) Uani 1 1 d . . . . .
H10 H 0.745593 0.108021 0.550255 0.031 Uiso 1 1 calc R U . . .
C11 C 0.8186(18) 0.2502(10) 0.5457(3) 0.0293(18) Uani 1 1 d . . . . .
C12 C 0.8037(17) 0.3396(10) 0.5621(3) 0.029(2) Uani 1 1 d . . . . .
H12 H 0.847167 0.395577 0.552473 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7317(17) 0.3550(9) 0.5910(3) 0.0262(19) Uani 1 1 d . . . . .
C14 C 0.5911(19) 0.0843(10) 0.6018(4) 0.0340(16) Uani 1 1 d . . . . .
H14 H 0.569676 0.101604 0.625093 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2606(19) 0.1662(10) 0.5943(3) 0.036(2) Uani 1 1 d . . . . .
H15A H 0.304287 0.231888 0.592153 0.053 Uiso 1 1 calc R U . . .
H15B H 0.249331 0.152652 0.617931 0.053 Uiso 1 1 calc R U . . .
H15C H 0.160192 0.163009 0.581371 0.053 Uiso 1 1 calc R U . . .
C16 C 0.302(2) -0.0505(11) 0.5851(4) 0.043(3) Uani 1 1 d . . . . .
H16A H 0.373415 -0.102803 0.580507 0.064 Uiso 1 1 calc R U . . .
H16B H 0.207323 -0.057626 0.570175 0.064 Uiso 1 1 calc R U . . .
H16C H 0.278061 -0.055200 0.608463 0.064 Uiso 1 1 calc R U . . .
C17 C 0.395(2) 0.0910(12) 0.5323(3) 0.042(3) Uani 1 1 d . . . . .
H17A H 0.289859 0.089535 0.521347 0.063 Uiso 1 1 calc R U . . .
H17B H 0.454539 0.038431 0.523171 0.063 Uiso 1 1 calc R U . . .
H17C H 0.441306 0.154713 0.528226 0.063 Uiso 1 1 calc R U . . .
C18 C 0.922(2) 0.0109(11) 0.6238(4) 0.046(3) Uani 1 1 d . . . . .
H18A H 0.964492 0.053192 0.607224 0.069 Uiso 1 1 calc R U . . .
H18B H 0.985787 -0.047850 0.627578 0.069 Uiso 1 1 calc R U . . .
H18C H 0.919785 0.046977 0.644900 0.069 Uiso 1 1 calc R U . . .
C19 C 0.644(2) -0.1054(11) 0.6405(4) 0.043(3) Uani 1 1 d . . . . .
H19A H 0.630717 -0.065200 0.660348 0.065 Uiso 1 1 calc R U . . .
H19B H 0.716332 -0.158571 0.646649 0.065 Uiso 1 1 calc R U . . .
H19C H 0.544758 -0.133552 0.632001 0.065 Uiso 1 1 calc R U . . .
C20 C 0.734(2) -0.1023(11) 0.5686(4) 0.046(3) Uani 1 1 d . . . . .
H20A H 0.793858 -0.065960 0.553320 0.069 Uiso 1 1 calc R U . . .
H20B H 0.631473 -0.115283 0.557553 0.069 Uiso 1 1 calc R U . . .
H20C H 0.784834 -0.164805 0.574675 0.069 Uiso 1 1 calc R U . . .
C21 C 0.8928(18) 0.2407(10) 0.5129(3) 0.0319(16) Uani 1 1 d . . . . .
C22 C 0.9329(18) 0.1331(10) 0.5053(3) 0.034(2) Uani 1 1 d . . . . .
H22A H 0.839553 0.093202 0.503514 0.051 Uiso 1 1 calc R U . . .
H22B H 1.005107 0.107457 0.523344 0.051 Uiso 1 1 calc R U . . .
H22C H 0.979544 0.130176 0.484057 0.051 Uiso 1 1 calc R U . . .
C23 C 0.7763(18) 0.2790(11) 0.4846(3) 0.035(2) Uani 1 1 d . . . . .
H23A H 0.754320 0.348420 0.488557 0.052 Uiso 1 1 calc R U . . .
H23B H 0.681624 0.240752 0.484261 0.052 Uiso 1 1 calc R U . . .
H23C H 0.819047 0.272051 0.463065 0.052 Uiso 1 1 calc R U . . .
C24 C 1.0456(17) 0.3015(10) 0.5144(3) 0.034(2) Uani 1 1 d . . . . .
H24A H 1.022409 0.371746 0.515848 0.052 Uiso 1 1 calc R U . . .
H24B H 1.096185 0.289021 0.494049 0.052 Uiso 1 1 calc R U . . .
H24C H 1.113273 0.281592 0.534051 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7167(19) 0.4587(10) 0.6040(4) 0.0360(17) Uani 1 1 d . . . . .
H25 H 0.671704 0.449588 0.625742 0.043 Uiso 1 1 calc R U . . .
C26 C 0.3901(19) 0.4439(10) 0.5663(4) 0.039(3) Uani 1 1 d . . . . .
H26A H 0.419528 0.388999 0.552424 0.058 Uiso 1 1 calc R U . . .
H26B H 0.307202 0.481163 0.553964 0.058 Uiso 1 1 calc R U . . .
H26C H 0.355318 0.418411 0.587061 0.058 Uiso 1 1 calc R U . . .
C27 C 0.626(2) 0.5689(11) 0.5349(4) 0.043(3) Uani 1 1 d . . . . .
H27A H 0.698874 0.622979 0.538809 0.065 Uiso 1 1 calc R U . . .
H27B H 0.537077 0.591448 0.520089 0.065 Uiso 1 1 calc R U . . .
H27C H 0.674613 0.513914 0.524299 0.065 Uiso 1 1 calc R U . . .
C28 C 0.493(2) 0.6363(11) 0.5990(4) 0.045(3) Uani 1 1 d . . . . .
H28A H 0.446795 0.614576 0.619051 0.068 Uiso 1 1 calc R U . . .
H28B H 0.417133 0.672350 0.584276 0.068 Uiso 1 1 calc R U . . .
H28C H 0.580287 0.679307 0.605669 0.068 Uiso 1 1 calc R U . . .
C29 C 0.981(2) 0.5979(11) 0.5820(4) 0.044(3) Uani 1 1 d . . . . .
H29A H 0.981594 0.557271 0.561804 0.066 Uiso 1 1 calc R U . . .
H29B H 1.086025 0.619554 0.589071 0.066 Uiso 1 1 calc R U . . .
H29C H 0.916067 0.655529 0.577068 0.066 Uiso 1 1 calc R U . . .
C30 C 0.871(2) 0.6119(12) 0.6508(4) 0.048(3) Uani 1 1 d . . . . .
H30A H 0.791505 0.658840 0.642693 0.072 Uiso 1 1 calc R U . . .
H30B H 0.965897 0.647523 0.657887 0.072 Uiso 1 1 calc R U . . .
H30C H 0.838171 0.575180 0.669825 0.072 Uiso 1 1 calc R U . . .
C31 C 1.062(2) 0.4375(12) 0.6317(4) 0.046(3) Uani 1 1 d . . . . .
H31A H 1.035826 0.406026 0.652419 0.069 Uiso 1 1 calc R U . . .
H31B H 1.158125 0.473776 0.636227 0.069 Uiso 1 1 calc R U . . .
H31C H 1.073551 0.387140 0.614714 0.069 Uiso 1 1 calc R U . . .
C32 C 0.577(2) 0.1852(11) 0.7405(4) 0.045(2) Uani 1 1 d . U . . .
C33 C 0.520(2) 0.2638(11) 0.7558(4) 0.049(3) Uani 1 1 d . U . . .
H33 H 0.425731 0.291836 0.747168 0.058 Uiso 1 1 calc R U . . .
C34 C 0.602(2) 0.3043(12) 0.7847(4) 0.054(3) Uani 1 1 d . U . . .
H34 H 0.561422 0.359918 0.795132 0.065 Uiso 1 1 calc R U . . .
C35 C 0.735(3) 0.2649(14) 0.7975(4) 0.065(3) Uani 1 1 d . U . . .
C36 C 0.791(3) 0.1834(14) 0.7822(5) 0.073(3) Uani 1 1 d . U . . .
H36 H 0.886305 0.155944 0.790835 0.088 Uiso 1 1 calc R U . . .
C37 C 0.709(3) 0.1403(14) 0.7538(4) 0.064(3) Uani 1 1 d . U . . .
H37 H 0.744645 0.081714 0.744147 0.077 Uiso 1 1 calc R U . . .
C38 C 0.828(3) 0.3106(16) 0.8289(5) 0.091(6) Uani 1 1 d . U . . .
H38A H 0.788725 0.376637 0.832855 0.136 Uiso 1 1 calc R U . . .
H38B H 0.935911 0.314555 0.825068 0.136 Uiso 1 1 calc R U . . .
H38C H 0.816279 0.269132 0.848493 0.136 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
Bi N1 2.106(11) . ?
Bi C1 2.344(15) . ?
Bi C8 2.270(14) . ?
S O1 1.493(13) . ?
S O2 1.478(11) . ?
S N1 1.552(13) . ?
S C32 1.805(16) . ?
Si1 C14 1.928(16) . ?
Si1 C15 1.870(16) . ?
Si1 C16 1.880(15) . ?
Si1 C17 1.853(14) . ?
Si2 C14 1.884(15) . ?
Si2 C18 1.919(18) . ?
Si2 C19 1.865(15) . ?
Si2 C20 1.882(15) . ?
Si3 C25 1.920(16) . ?
Si3 C26 1.884(16) . ?
Si3 C27 1.905(16) . ?
Si3 C28 1.865(15) . ?
Si4 C25 1.913(16) . ?
Si4 C29 1.875(15) . ?
Si4 C30 1.874(16) . ?
Si4 C31 1.865(17) . ?
N2 C1 1.392(17) . ?
N2 C2 1.382(19) . ?
N2 C4 1.477(19) . ?
N3 C1 1.355(19) . ?
N3 C3 1.396(19) . ?
N3 C7 1.470(18) . ?
C2 C3 1.34(2) . ?
C2 C5 1.503(19) . ?
C3 C6 1.51(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.447(18) . ?
C8 C13 1.456(18) . ?
C9 C10 1.361(19) . ?
C9 C14 1.560(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.431(19) . ?
C11 C12 1.394(19) . ?
C11 C21 1.53(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(19) . ?
C13 C25 1.512(18) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.544(19) . ?
C21 C23 1.543(19) . ?
C21 C24 1.57(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.35(2) . ?
C32 C37 1.37(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.41(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.35(3) . ?
C35 C36 1.38(2) . ?
C35 C38 1.56(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.42(2) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
N1 Bi C1 88.0(5) . . ?
N1 Bi C8 96.6(5) . . ?
C8 Bi C1 96.3(5) . . ?
O1 S Bi 80.1(4) . . ?
O1 S N1 115.3(7) . . ?
O1 S C32 104.5(7) . . ?
O2 S Bi 145.6(5) . . ?
O2 S O1 114.3(7) . . ?
O2 S N1 110.5(7) . . ?
O2 S C32 104.4(7) . . ?
N1 S Bi 39.1(5) . . ?
N1 S C32 106.7(8) . . ?
C32 S Bi 101.4(5) . . ?
C15 Si1 C14 109.2(7) . . ?
C15 Si1 C16 106.1(7) . . ?
C16 Si1 C14 111.8(7) . . ?
C17 Si1 C14 111.9(7) . . ?
C17 Si1 C15 109.0(7) . . ?
C17 Si1 C16 108.6(7) . . ?
C14 Si2 C18 110.2(7) . . ?
C19 Si2 C14 107.6(7) . . ?
C19 Si2 C18 107.0(7) . . ?
C19 Si2 C20 109.9(7) . . ?
C20 Si2 C14 115.2(7) . . ?
C20 Si2 C18 106.6(8) . . ?
C26 Si3 C25 110.1(7) . . ?
C26 Si3 C27 106.9(7) . . ?
C27 Si3 C25 112.8(7) . . ?
C28 Si3 C25 110.4(7) . . ?
C28 Si3 C26 107.7(8) . . ?
C28 Si3 C27 108.9(7) . . ?
C29 Si4 C25 114.8(7) . . ?
C30 Si4 C25 106.6(8) . . ?
C30 Si4 C29 107.3(7) . . ?
C31 Si4 C25 112.5(7) . . ?
C31 Si4 C29 106.5(8) . . ?
C31 Si4 C30 109.0(7) . . ?
S N1 Bi 113.2(7) . . ?
C1 N2 C4 124.3(12) . . ?
C2 N2 C1 110.5(13) . . ?
C2 N2 C4 125.2(12) . . ?
C1 N3 C3 111.6(12) . . ?
C1 N3 C7 122.3(12) . . ?
C3 N3 C7 126.1(14) . . ?
N2 C1 Bi 125.2(11) . . ?
N3 C1 Bi 129.8(9) . . ?
N3 C1 N2 103.5(12) . . ?
N2 C2 C5 121.6(14) . . ?
C3 C2 N2 107.7(13) . . ?
C3 C2 C5 130.7(16) . . ?
N3 C3 C6 122.4(14) . . ?
C2 C3 N3 106.7(15) . . ?
C2 C3 C6 130.6(15) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 Bi 124.0(10) . . ?
C9 C8 C13 117.1(12) . . ?
C13 C8 Bi 118.5(9) . . ?
C8 C9 C14 120.9(12) . . ?
C10 C9 C8 120.1(12) . . ?
C10 C9 C14 118.5(12) . . ?
C9 C10 H10 117.5 . . ?
C9 C10 C11 125.0(13) . . ?
C11 C10 H10 117.5 . . ?
C10 C11 C21 123.5(12) . . ?
C12 C11 C10 113.2(12) . . ?
C12 C11 C21 123.1(12) . . ?
C11 C12 H12 116.7 . . ?
C13 C12 C11 126.6(13) . . ?
C13 C12 H12 116.7 . . ?
C8 C13 C25 122.7(13) . . ?
C12 C13 C8 117.9(12) . . ?
C12 C13 C25 119.3(12) . . ?
Si1 C14 H14 103.7 . . ?
Si2 C14 Si1 119.7(7) . . ?
Si2 C14 H14 103.7 . . ?
C9 C14 Si1 111.2(10) . . ?
C9 C14 Si2 112.8(11) . . ?
C9 C14 H14 103.7 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C21 C22 112.1(12) . . ?
C11 C21 C23 107.3(12) . . ?
C11 C21 C24 111.0(12) . . ?
C22 C21 C24 107.2(13) . . ?
C23 C21 C22 108.7(11) . . ?
C23 C21 C24 110.6(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25 103.9 . . ?
Si4 C25 Si3 118.8(7) . . ?
Si4 C25 H25 103.9 . . ?
C13 C25 Si3 109.6(10) . . ?
C13 C25 Si4 114.9(11) . . ?
C13 C25 H25 103.9 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 S 120.4(14) . . ?
C33 C32 C37 120.6(16) . . ?
C37 C32 S 118.9(12) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(18) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(16) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 119.0(17) . . ?
C34 C35 C38 121.1(16) . . ?
C36 C35 C38 119.9(18) . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121(2) . . ?
C37 C36 H36 119.5 . . ?
C32 C37 C36 118.2(16) . . ?
C32 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
Bi S C32 C33 71.8(15) . . . . ?
Bi S C32 C37 -110.3(15) . . . . ?
Bi C8 C9 C10 172.8(10) . . . . ?
Bi C8 C9 C14 1.1(18) . . . . ?
Bi C8 C13 C12 -175.2(10) . . . . ?
Bi C8 C13 C25 1.6(18) . . . . ?
S C32 C33 C34 -178.2(14) . . . . ?
S C32 C37 C36 176.6(16) . . . . ?
O1 S N1 Bi 27.8(9) . . . . ?
O1 S C32 C33 -10.8(16) . . . . ?
O1 S C32 C37 167.1(15) . . . . ?
O2 S N1 Bi 159.4(7) . . . . ?
O2 S C32 C33 -131.1(15) . . . . ?
O2 S C32 C37 46.8(18) . . . . ?
N1 S C32 C33 111.8(15) . . . . ?
N1 S C32 C37 -70.3(17) . . . . ?
N2 C2 C3 N3 -1(2) . . . . ?
N2 C2 C3 C6 -175(2) . . . . ?
C1 N2 C2 C3 0.6(19) . . . . ?
C1 N2 C2 C5 -179.0(14) . . . . ?
C1 N3 C3 C2 2(2) . . . . ?
C1 N3 C3 C6 176(2) . . . . ?
C2 N2 C1 Bi 167.6(10) . . . . ?
C2 N2 C1 N3 0.4(16) . . . . ?
C3 N3 C1 Bi -167.6(12) . . . . ?
C3 N3 C1 N2 -1.3(17) . . . . ?
C4 N2 C1 Bi -10.3(19) . . . . ?
C4 N2 C1 N3 -177.5(13) . . . . ?
C4 N2 C2 C3 178.5(15) . . . . ?
C4 N2 C2 C5 -1(2) . . . . ?
C5 C2 C3 N3 178.3(17) . . . . ?
C5 C2 C3 C6 5(4) . . . . ?
C7 N3 C1 Bi 10(2) . . . . ?
C7 N3 C1 N2 176.5(13) . . . . ?
C7 N3 C3 C2 -176.0(15) . . . . ?
C7 N3 C3 C6 -2(3) . . . . ?
C8 C9 C10 C11 3(2) . . . . ?
C8 C9 C14 Si1 91.6(14) . . . . ?
C8 C9 C14 Si2 -130.8(12) . . . . ?
C8 C13 C25 Si3 -101.7(13) . . . . ?
C8 C13 C25 Si4 121.6(13) . . . . ?
C9 C8 C13 C12 -2.4(19) . . . . ?
C9 C8 C13 C25 174.4(13) . . . . ?
C9 C10 C11 C12 -4(2) . . . . ?
C9 C10 C11 C21 -179.0(14) . . . . ?
C10 C9 C14 Si1 -80.3(15) . . . . ?
C10 C9 C14 Si2 57.3(16) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C10 C11 C21 C22 -21(2) . . . . ?
C10 C11 C21 C23 98.5(16) . . . . ?
C10 C11 C21 C24 -140.6(14) . . . . ?
C11 C12 C13 C8 1(2) . . . . ?
C11 C12 C13 C25 -175.7(14) . . . . ?
C12 C11 C21 C22 164.9(14) . . . . ?
C12 C11 C21 C23 -75.9(17) . . . . ?
C12 C11 C21 C24 45.1(19) . . . . ?
C12 C13 C25 Si3 75.0(15) . . . . ?
C12 C13 C25 Si4 -61.7(16) . . . . ?
C13 C8 C9 C10 0(2) . . . . ?
C13 C8 C9 C14 -171.3(13) . . . . ?
C14 C9 C10 C11 175.0(13) . . . . ?
C18 Si2 C14 Si1 168.5(8) . . . . ?
C18 Si2 C14 C9 34.8(12) . . . . ?
C19 Si2 C14 Si1 -75.2(10) . . . . ?
C19 Si2 C14 C9 151.2(10) . . . . ?
C20 Si2 C14 Si1 47.8(11) . . . . ?
C20 Si2 C14 C9 -85.9(11) . . . . ?
C21 C11 C12 C13 176.8(14) . . . . ?
C32 S N1 Bi -87.7(8) . . . . ?
C32 C33 C34 C35 -1(3) . . . . ?
C33 C32 C37 C36 -6(3) . . . . ?
C33 C34 C35 C36 -1(3) . . . . ?
C33 C34 C35 C38 179(2) . . . . ?
C34 C35 C36 C37 -1(4) . . . . ?
C35 C36 C37 C32 4(3) . . . . ?
C37 C32 C33 C34 4(3) . . . . ?
C38 C35 C36 C37 180(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9933(5)
2 0.0067(5)

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2440173'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-08-05 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        DM-PP-20
_chemical_formula_moiety         '2(C51 H107 Br2 Ge N Sb2 Si9), C4 H10 O'
_chemical_formula_sum            'C106 H224 Br4 Ge2 N2 O Sb4 Si18'
_chemical_formula_weight         3000.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.7931(4)
_cell_length_b                   13.6137(2)
_cell_length_c                   27.7062(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.868(1)
_cell_angle_gamma                90
_cell_volume                     7421.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    82998
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.78
_cell_measurement_theta_min      1.55
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    2.38
_exptl_absorpt_correction_T_max  0.8097
_exptl_absorpt_correction_T_min  0.0984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3084
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            66932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.563
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14766
_reflns_number_total             17895
_reflns_special_details          ?
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.570
_refine_diff_density_min         -2.468
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         17895
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²+33.9016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1474
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55-C54 = C53-C52
 1.5 with sigma of 0.01
 O-C54 = O-C53
 1.39 with sigma of 0.01
 O-C53 = O-C54
 1.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C14 \\sim C15 \\sim C15S \\sim C16 \\sim C16S \\sim C17 \\sim C17S: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002
O \\sim C52 \\sim C53 \\sim C54 \\sim C55: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
4. Others
 Sof(C15S)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16S)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17S)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Fixed Sof: O(0.5) C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C53(0.5) H53A(0.5)
 H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5) C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C18(H18), C31(H31), C42(H42)
5.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C54(H54A,H54B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C27(H27), C29(H29)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C15S(H15D,H15E,
 H15F), C16(H16A,H16B,H16C), C16S(H16D,H16E,H16F), C17(H17A,H17B,H17C),
 C17S(H17D,H17E,H17F), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Sb1 Sb 0.79274(2) 0.53673(2) 0.57342(2) 0.02623(8) Uani 1 1 d . . . . .
Sb2 Sb 0.71559(2) 0.36667(2) 0.52035(2) 0.02624(8) Uani 1 1 d . . . . .
Br1 Br 0.87677(3) 0.40347(5) 0.46271(2) 0.04890(15) Uani 1 1 d . . . . .
Br2 Br 0.89717(3) 0.20063(5) 0.55094(2) 0.04910(15) Uani 1 1 d . . . . .
Ge Ge 0.84427(3) 0.35240(4) 0.53163(2) 0.03104(12) Uani 1 1 d . . . . .
Si1 Si 0.83077(8) 0.24297(11) 0.69020(6) 0.0391(3) Uani 1 1 d . . . . .
Si2 Si 0.68479(8) 0.34159(11) 0.66556(5) 0.0359(3) Uani 1 1 d . . . . .
Si3 Si 0.85726(9) 0.82340(11) 0.65599(6) 0.0419(3) Uani 1 1 d . . . . .
Si4 Si 0.70674(8) 0.77903(11) 0.65650(6) 0.0393(3) Uani 1 1 d . . . . .
Si5 Si 0.70569(8) 0.11138(11) 0.40863(6) 0.0387(3) Uani 1 1 d . . . . .
Si6 Si 0.57929(8) 0.13660(12) 0.45312(7) 0.0431(3) Uani 1 1 d . . . . .
Si7 Si 0.73285(8) 0.63315(12) 0.39467(6) 0.0406(3) Uani 1 1 d . . . . .
Si8 Si 0.61692(7) 0.64201(10) 0.44898(5) 0.0327(3) Uani 1 1 d . . . . .
Si9 Si 0.95808(7) 0.48728(13) 0.60637(6) 0.0417(3) Uani 1 1 d . . . . .
N N 0.87445(19) 0.4398(3) 0.58330(16) 0.0313(8) Uani 1 1 d . . . . .
C1 C 0.7947(2) 0.5376(3) 0.65213(16) 0.0255(8) Uani 1 1 d . . . . .
C2 C 0.8018(2) 0.4536(4) 0.68348(17) 0.0288(9) Uani 1 1 d . . . . .
C3 C 0.8304(2) 0.4657(4) 0.73595(17) 0.0315(10) Uani 1 1 d . . . . .
H3 H 0.836207 0.409188 0.757065 0.038 Uiso 1 1 calc R . . . .
C4 C 0.8511(2) 0.5563(4) 0.75910(17) 0.0307(10) Uani 1 1 d . . . . .
C5 C 0.8356(3) 0.6387(4) 0.72807(17) 0.0337(10) Uani 1 1 d . . . . .
H5 H 0.845293 0.701832 0.743333 0.040 Uiso 1 1 calc R . . . .
C6 C 0.8060(2) 0.6321(3) 0.67466(17) 0.0282(9) Uani 1 1 d . . . . .
C7 C 0.7750(2) 0.3533(3) 0.66335(18) 0.0298(9) Uani 1 1 d . . . . .
H7 H 0.770271 0.354749 0.626267 0.036 Uiso 1 1 calc R . . . .
C8 C 0.9208(3) 0.2711(5) 0.6997(2) 0.0498(14) Uani 1 1 d . . . . .
H8A H 0.947755 0.210807 0.708595 0.075 Uiso 1 1 calc GR . . . .
H8B H 0.937328 0.319096 0.727285 0.075 Uiso 1 1 calc GR . . . .
H8C H 0.925089 0.298440 0.668121 0.075 Uiso 1 1 calc GR . . . .
C9 C 0.8030(4) 0.1429(4) 0.6419(3) 0.0517(15) Uani 1 1 d . . . . .
H9A H 0.760127 0.114900 0.643067 0.077 Uiso 1 1 calc GR . . . .
H9B H 0.837841 0.091503 0.649348 0.077 Uiso 1 1 calc GR . . . .
H9C H 0.796443 0.169766 0.607786 0.077 Uiso 1 1 calc GR . . . .
C10 C 0.8249(4) 0.1958(5) 0.7524(2) 0.0561(17) Uani 1 1 d . . . . .
H10A H 0.844076 0.244503 0.779286 0.084 Uiso 1 1 calc GR . . . .
H10B H 0.850365 0.134185 0.761367 0.084 Uiso 1 1 calc GR . . . .
H10C H 0.777127 0.184075 0.749100 0.084 Uiso 1 1 calc GR . . . .
C11 C 0.6268(3) 0.4239(4) 0.6165(2) 0.0389(11) Uani 1 1 d . . . . .
H11A H 0.652879 0.478901 0.609550 0.058 Uiso 1 1 calc GR . . . .
H11B H 0.591188 0.449131 0.629262 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.605937 0.386690 0.585037 0.058 Uiso 1 1 calc GR . . . .
C12 C 0.6501(3) 0.2149(5) 0.6505(3) 0.0518(15) Uani 1 1 d . . . . .
H12A H 0.653930 0.194092 0.617669 0.078 Uiso 1 1 calc GR . . . .
H12B H 0.602214 0.214217 0.648589 0.078 Uiso 1 1 calc GR . . . .
H12C H 0.675933 0.169708 0.677310 0.078 Uiso 1 1 calc GR . . . .
C13 C 0.6805(3) 0.3783(6) 0.7294(2) 0.0535(16) Uani 1 1 d . . . . .
H13A H 0.709403 0.334620 0.755659 0.080 Uiso 1 1 calc GR . . . .
H13B H 0.633399 0.373317 0.729371 0.080 Uiso 1 1 calc GR . . . .
H13C H 0.696276 0.446167 0.736811 0.080 Uiso 1 1 calc GR . . . .
C14 C 0.8881(3) 0.5647(5) 0.8165(2) 0.0453(9) Uani 1 1 d . U . . .
C15 C 0.9586(5) 0.5199(7) 0.8279(3) 0.0477(11) Uani 0.667(6) 1 d . U P A 1
H15A H 0.983936 0.527364 0.864298 0.072 Uiso 0.667(6) 1 calc GR . P A 1
H15B H 0.982934 0.553526 0.807747 0.072 Uiso 0.667(6) 1 calc GR . P A 1
H15C H 0.954302 0.449967 0.819064 0.072 Uiso 0.667(6) 1 calc GR . P A 1
C15S C 0.9537(10) 0.6026(14) 0.8257(6) 0.0466(11) Uani 0.333(6) 1 d . U P A 2
H15D H 0.978799 0.560622 0.809199 0.070 Uiso 0.333(6) 1 calc GR . P A 2
H15E H 0.977588 0.604376 0.862509 0.070 Uiso 0.333(6) 1 calc GR . P A 2
H15F H 0.950681 0.669258 0.811765 0.070 Uiso 0.333(6) 1 calc GR . P A 2
C16 C 0.8492(5) 0.5199(7) 0.8461(3) 0.0478(11) Uani 0.667(6) 1 d . U P A 1
H16A H 0.874620 0.525702 0.882598 0.072 Uiso 0.667(6) 1 calc GR . P A 1
H16B H 0.841334 0.450401 0.836989 0.072 Uiso 0.667(6) 1 calc GR . P A 1
H16C H 0.805405 0.553679 0.838757 0.072 Uiso 0.667(6) 1 calc GR . P A 1
C16S C 0.8958(10) 0.4566(14) 0.8442(6) 0.0471(11) Uani 0.333(6) 1 d . U P A 2
H16D H 0.851838 0.422863 0.833084 0.071 Uiso 0.333(6) 1 calc GR . P A 2
H16E H 0.910819 0.465193 0.881300 0.071 Uiso 0.333(6) 1 calc GR . P A 2
H16F H 0.929398 0.417347 0.834726 0.071 Uiso 0.333(6) 1 calc GR . P A 2
C17 C 0.9027(5) 0.6769(7) 0.8343(3) 0.0458(11) Uani 0.667(6) 1 d . U P A 1
H17A H 0.926054 0.679266 0.871189 0.069 Uiso 0.667(6) 1 calc GR . P A 1
H17B H 0.859631 0.712630 0.826043 0.069 Uiso 0.667(6) 1 calc GR . P A 1
H17C H 0.931485 0.707294 0.816545 0.069 Uiso 0.667(6) 1 calc GR . P A 1
C17S C 0.8454(10) 0.6197(14) 0.8406(6) 0.0468(11) Uani 0.333(6) 1 d . U P A 2
H17D H 0.836663 0.685714 0.825744 0.070 Uiso 0.333(6) 1 calc GR . P A 2
H17E H 0.869093 0.624856 0.877338 0.070 Uiso 0.333(6) 1 calc GR . P A 2
H17F H 0.802235 0.585156 0.834626 0.070 Uiso 0.333(6) 1 calc GR . P A 2
C18 C 0.7865(3) 0.7287(4) 0.64656(18) 0.0349(10) Uani 1 1 d . . . . .
H18 H 0.772525 0.710998 0.609578 0.042 Uiso 1 1 calc R . . . .
C19 C 0.9416(3) 0.7631(5) 0.6714(3) 0.0596(17) Uani 1 1 d . . . . .
H19A H 0.952924 0.731214 0.704816 0.089 Uiso 1 1 calc GR . . . .
H19B H 0.976187 0.812512 0.672152 0.089 Uiso 1 1 calc GR . . . .
H19C H 0.940216 0.713717 0.645332 0.089 Uiso 1 1 calc GR . . . .
C20 C 0.8395(4) 0.8914(5) 0.5944(3) 0.0569(17) Uani 1 1 d . . . . .
H20A H 0.838590 0.844969 0.567134 0.085 Uiso 1 1 calc GR . . . .
H20B H 0.875188 0.940315 0.597602 0.085 Uiso 1 1 calc GR . . . .
H20C H 0.795378 0.924407 0.586160 0.085 Uiso 1 1 calc GR . . . .
C21 C 0.8641(4) 0.9103(4) 0.7098(2) 0.0533(16) Uani 1 1 d . . . . .
H21A H 0.819687 0.940194 0.705242 0.080 Uiso 1 1 calc GR . . . .
H21B H 0.897225 0.961792 0.710217 0.080 Uiso 1 1 calc GR . . . .
H21C H 0.879108 0.874316 0.742197 0.080 Uiso 1 1 calc GR . . . .
C22 C 0.6825(4) 0.8978(5) 0.6220(3) 0.0581(17) Uani 1 1 d . . . . .
H22A H 0.719977 0.944798 0.634414 0.087 Uiso 1 1 calc GR . . . .
H22B H 0.641879 0.924052 0.627967 0.087 Uiso 1 1 calc GR . . . .
H22C H 0.672989 0.887135 0.585326 0.087 Uiso 1 1 calc GR . . . .
C23 C 0.6354(3) 0.6906(5) 0.6299(3) 0.0552(16) Uani 1 1 d . . . . .
H23A H 0.631286 0.675423 0.594427 0.083 Uiso 1 1 calc GR . . . .
H23B H 0.592970 0.719865 0.631161 0.083 Uiso 1 1 calc GR . . . .
H23C H 0.644660 0.630042 0.650102 0.083 Uiso 1 1 calc GR . . . .
C24 C 0.7146(4) 0.7973(6) 0.7247(2) 0.0622(18) Uani 1 1 d . . . . .
H24A H 0.722416 0.733802 0.742339 0.093 Uiso 1 1 calc GR . . . .
H24B H 0.672679 0.826588 0.727078 0.093 Uiso 1 1 calc GR . . . .
H24C H 0.752969 0.841200 0.740770 0.093 Uiso 1 1 calc GR . . . .
C25 C 0.6680(2) 0.3805(4) 0.43812(16) 0.0267(9) Uani 1 1 d . . . . .
C26 C 0.6401(2) 0.2913(4) 0.41431(17) 0.0314(10) Uani 1 1 d . . . . .
C27 C 0.5969(3) 0.2944(4) 0.36342(19) 0.0376(11) Uani 1 1 d . . . . .
H27 H 0.577187 0.234892 0.347449 0.045 Uiso 1 1 calc R . . . .
C28 C 0.5819(3) 0.3810(4) 0.33562(18) 0.0390(12) Uani 1 1 d . . . . .
C29 C 0.6114(3) 0.4673(4) 0.35981(18) 0.0362(11) Uani 1 1 d . . . . .
H29 H 0.601765 0.527343 0.341386 0.043 Uiso 1 1 calc R . . . .
C30 C 0.6548(2) 0.4684(4) 0.41055(17) 0.0309(10) Uani 1 1 d . . . . .
C31 C 0.6549(3) 0.1919(4) 0.43939(18) 0.0324(10) Uani 1 1 d . . . . .
H31 H 0.687623 0.206402 0.474000 0.039 Uiso 1 1 calc R . . . .
C32 C 0.7635(4) 0.1939(5) 0.3881(3) 0.0643(19) Uani 1 1 d . . . . .
H32A H 0.736414 0.239071 0.361794 0.096 Uiso 1 1 calc GR . . . .
H32B H 0.792784 0.154369 0.374194 0.096 Uiso 1 1 calc GR . . . .
H32C H 0.791630 0.231612 0.417447 0.096 Uiso 1 1 calc GR . . . .
C33 C 0.6524(4) 0.0397(5) 0.3525(2) 0.0532(15) Uani 1 1 d . . . . .
H33A H 0.623497 -0.006161 0.363385 0.080 Uiso 1 1 calc GR . . . .
H33B H 0.681953 0.002816 0.337653 0.080 Uiso 1 1 calc GR . . . .
H33C H 0.623827 0.084765 0.326856 0.080 Uiso 1 1 calc GR . . . .
C34 C 0.7562(4) 0.0223(5) 0.4564(3) 0.0610(18) Uani 1 1 d . . . . .
H34A H 0.785598 0.057770 0.486181 0.092 Uiso 1 1 calc GR . . . .
H34B H 0.784307 -0.017214 0.441393 0.092 Uiso 1 1 calc GR . . . .
H34C H 0.725538 -0.020949 0.467019 0.092 Uiso 1 1 calc GR . . . .
C35 C 0.5132(4) 0.0850(8) 0.3959(4) 0.090(3) Uani 1 1 d . . . . .
H35A H 0.495846 0.137201 0.370665 0.135 Uiso 1 1 calc GR . . . .
H35B H 0.475840 0.057821 0.405973 0.135 Uiso 1 1 calc GR . . . .
H35C H 0.533353 0.032922 0.380964 0.135 Uiso 1 1 calc GR . . . .
C36 C 0.6088(5) 0.0377(6) 0.5015(4) 0.089(3) Uani 1 1 d . . . . .
H36A H 0.622749 -0.019564 0.485846 0.134 Uiso 1 1 calc GR . . . .
H36B H 0.571802 0.019079 0.514308 0.134 Uiso 1 1 calc GR . . . .
H36C H 0.647566 0.061439 0.529837 0.134 Uiso 1 1 calc GR . . . .
C37 C 0.5382(3) 0.2324(5) 0.4799(3) 0.0523(15) Uani 1 1 d . . . . .
H37A H 0.568142 0.250566 0.514021 0.078 Uiso 1 1 calc GR . . . .
H37B H 0.495116 0.207317 0.482323 0.078 Uiso 1 1 calc GR . . . .
H37C H 0.529353 0.290328 0.457747 0.078 Uiso 1 1 calc GR . . . .
C38 C 0.5336(3) 0.3834(5) 0.2806(2) 0.0485(15) Uani 1 1 d . . . . .
C39 C 0.5714(5) 0.4246(10) 0.2466(3) 0.106(4) Uani 1 1 d . . . . .
H39A H 0.583765 0.493174 0.255911 0.160 Uiso 1 1 calc GR . . . .
H39B H 0.542166 0.421416 0.210882 0.160 Uiso 1 1 calc GR . . . .
H39C H 0.612651 0.386010 0.250969 0.160 Uiso 1 1 calc GR . . . .
C40 C 0.5088(6) 0.2811(6) 0.2605(3) 0.098(4) Uani 1 1 d . . . . .
H40A H 0.476445 0.286312 0.225912 0.148 Uiso 1 1 calc GR . . . .
H40B H 0.486334 0.250399 0.282861 0.148 Uiso 1 1 calc GR . . . .
H40C H 0.547581 0.240772 0.260015 0.148 Uiso 1 1 calc GR . . . .
C41 C 0.4729(4) 0.4454(7) 0.2779(3) 0.084(3) Uani 1 1 d . . . . .
H41A H 0.451433 0.420442 0.302123 0.126 Uiso 1 1 calc GR . . . .
H41B H 0.440263 0.442712 0.243254 0.126 Uiso 1 1 calc GR . . . .
H41C H 0.487356 0.513486 0.286441 0.126 Uiso 1 1 calc GR . . . .
C42 C 0.6837(3) 0.5672(4) 0.43188(18) 0.0319(10) Uani 1 1 d . . . . .
H42 H 0.718572 0.551587 0.465454 0.038 Uiso 1 1 calc R . . . .
C43 C 0.8096(3) 0.6890(5) 0.4423(3) 0.0545(16) Uani 1 1 d . . . . .
H43A H 0.795271 0.734234 0.464419 0.082 Uiso 1 1 calc GR . . . .
H43B H 0.835878 0.725012 0.424432 0.082 Uiso 1 1 calc GR . . . .
H43C H 0.837872 0.636927 0.463140 0.082 Uiso 1 1 calc GR . . . .
C44 C 0.6848(4) 0.7346(5) 0.3529(3) 0.0573(17) Uani 1 1 d . . . . .
H44A H 0.643575 0.707917 0.327955 0.086 Uiso 1 1 calc GR . . . .
H44B H 0.713360 0.764831 0.334979 0.086 Uiso 1 1 calc GR . . . .
H44C H 0.672187 0.784161 0.373886 0.086 Uiso 1 1 calc GR . . . .
C45 C 0.7590(4) 0.5463(5) 0.3527(2) 0.0547(16) Uani 1 1 d . . . . .
H45A H 0.775996 0.485560 0.371427 0.082 Uiso 1 1 calc GR . . . .
H45B H 0.794974 0.576288 0.341868 0.082 Uiso 1 1 calc GR . . . .
H45C H 0.719824 0.531371 0.322604 0.082 Uiso 1 1 calc GR . . . .
C46 C 0.6586(3) 0.7513(4) 0.4872(2) 0.0464(13) Uani 1 1 d . . . . .
H46A H 0.696747 0.729576 0.516571 0.070 Uiso 1 1 calc GR . . . .
H46B H 0.625507 0.786298 0.499297 0.070 Uiso 1 1 calc GR . . . .
H46C H 0.675299 0.795172 0.465918 0.070 Uiso 1 1 calc GR . . . .
C47 C 0.5456(3) 0.6855(5) 0.3928(2) 0.0469(13) Uani 1 1 d . . . . .
H47A H 0.562129 0.736753 0.374945 0.070 Uiso 1 1 calc GR . . . .
H47B H 0.509358 0.712360 0.404425 0.070 Uiso 1 1 calc GR . . . .
H47C H 0.527790 0.630368 0.369631 0.070 Uiso 1 1 calc GR . . . .
C48 C 0.5784(3) 0.5633(4) 0.4874(2) 0.0426(12) Uani 1 1 d . . . . .
H48A H 0.559039 0.504235 0.467872 0.064 Uiso 1 1 calc GR . . . .
H48B H 0.542492 0.599985 0.495237 0.064 Uiso 1 1 calc GR . . . .
H48C H 0.613505 0.544330 0.519197 0.064 Uiso 1 1 calc GR . . . .
C49 C 1.0199(3) 0.3963(6) 0.5972(3) 0.068(2) Uani 1 1 d . . . . .
H49A H 1.018589 0.336667 0.616667 0.102 Uiso 1 1 calc GR . . . .
H49B H 1.065721 0.424373 0.609164 0.102 Uiso 1 1 calc GR . . . .
H49C H 1.007854 0.379941 0.560901 0.102 Uiso 1 1 calc GR . . . .
C50 C 0.9803(3) 0.5135(5) 0.6755(2) 0.0495(14) Uani 1 1 d . . . . .
H50A H 0.941962 0.546075 0.682092 0.074 Uiso 1 1 calc GR . . . .
H50B H 1.020241 0.556532 0.686273 0.074 Uiso 1 1 calc GR . . . .
H50C H 0.990549 0.451817 0.694698 0.074 Uiso 1 1 calc GR . . . .
C51 C 0.9634(3) 0.5997(5) 0.5700(3) 0.0550(16) Uani 1 1 d . . . . .
H51A H 0.957135 0.582181 0.534452 0.083 Uiso 1 1 calc GR . . . .
H51B H 1.008097 0.630297 0.585129 0.083 Uiso 1 1 calc GR . . . .
H51C H 0.927863 0.645946 0.571194 0.083 Uiso 1 1 calc GR . . . .
O O 1.0129(6) 1.0030(7) 0.5198(3) 0.0695(18) Uani 0.5 1 d D U P B -1
C52 C 0.9834(9) 0.8438(11) 0.5371(6) 0.071(2) Uani 0.5 1 d D U P B -1
H52A H 0.960717 0.783835 0.520480 0.106 Uiso 0.5 1 calc GR . P B -1
H52B H 0.967238 0.860317 0.565682 0.106 Uiso 0.5 1 calc GR . P B -1
H52C H 1.032610 0.833135 0.549882 0.106 Uiso 0.5 1 calc GR . P B -1
C53 C 0.9675(9) 0.9260(10) 0.4997(6) 0.0699(18) Uani 0.5 1 d D U P B -1
H53A H 0.972073 0.903724 0.466926 0.084 Uiso 0.5 1 calc R . P B -1
H53B H 0.920151 0.948593 0.493226 0.084 Uiso 0.5 1 calc R . P B -1
C54 C 1.0049(9) 1.0746(10) 0.4820(5) 0.0695(18) Uani 0.5 1 d D U P B -1
H54A H 0.957942 1.100584 0.470729 0.083 Uiso 0.5 1 calc R . P B -1
H54B H 1.014485 1.046389 0.452062 0.083 Uiso 0.5 1 calc R . P B -1
C55 C 1.0544(8) 1.1539(11) 0.5054(6) 0.069(2) Uani 0.5 1 d D U P B -1
H55A H 1.049366 1.207463 0.480841 0.104 Uiso 0.5 1 calc GR . P B -1
H55B H 1.100682 1.127695 0.515021 0.104 Uiso 0.5 1 calc GR . P B -1
H55C H 1.045585 1.178900 0.535889 0.104 Uiso 0.5 1 calc GR . P B -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 Sb2 2.9274(4) . ?
Sb1 Ge 3.0965(6) . ?
Sb1 N 2.098(4) . ?
Sb1 C1 2.168(4) . ?
Sb2 Ge 2.5989(6) . ?
Sb2 C25 2.179(4) . ?
Br1 Ge 2.3282(8) . ?
Br2 Ge 2.3204(8) . ?
Ge N 1.810(4) . ?
Si1 C7 1.896(5) . ?
Si1 C8 1.844(7) . ?
Si1 C9 1.866(6) . ?
Si1 C10 1.881(6) . ?
Si2 C7 1.904(5) . ?
Si2 C11 1.870(6) . ?
Si2 C12 1.864(6) . ?
Si2 C13 1.869(6) . ?
Si3 C18 1.910(5) . ?
Si3 C19 1.857(7) . ?
Si3 C20 1.870(6) . ?
Si3 C21 1.873(6) . ?
Si4 C18 1.895(6) . ?
Si4 C22 1.864(6) . ?
Si4 C23 1.866(7) . ?
Si4 C24 1.861(7) . ?
Si5 C31 1.904(5) . ?
Si5 C32 1.863(8) . ?
Si5 C33 1.867(6) . ?
Si5 C34 1.852(7) . ?
Si6 C31 1.889(6) . ?
Si6 C35 1.867(8) . ?
Si6 C36 1.858(8) . ?
Si6 C37 1.843(6) . ?
Si7 C42 1.896(5) . ?
Si7 C43 1.873(7) . ?
Si7 C44 1.870(6) . ?
Si7 C45 1.859(7) . ?
Si8 C42 1.901(5) . ?
Si8 C46 1.869(6) . ?
Si8 C47 1.865(6) . ?
Si8 C48 1.863(6) . ?
Si9 N 1.770(4) . ?
Si9 C49 1.860(7) . ?
Si9 C50 1.854(6) . ?
Si9 C51 1.855(7) . ?
C1 C2 1.413(6) . ?
C1 C6 1.417(6) . ?
C2 C3 1.391(6) . ?
C2 C7 1.512(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(7) . ?
C4 C5 1.386(7) . ?
C4 C14 1.530(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.410(6) . ?
C6 C18 1.515(7) . ?
C7 H7 1.0000 . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
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 C15 1.523(11) . ?
C14 C15S 1.40(2) . ?
C14 C16 1.461(11) . ?
C14 C16S 1.644(19) . ?
C14 C17 1.603(11) . ?
C14 C17S 1.48(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16S H16D 0.9800 . ?
C16S H16E 0.9800 . ?
C16S H16F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17S H17D 0.9800 . ?
C17S H17E 0.9800 . ?
C17S H17F 0.9800 . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.414(7) . ?
C25 C30 1.399(7) . ?
C26 C27 1.406(6) . ?
C26 C31 1.507(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(8) . ?
C28 C29 1.392(8) . ?
C28 C38 1.532(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.404(6) . ?
C30 C42 1.514(7) . ?
C31 H31 1.0000 . ?
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 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.516(12) . ?
C38 C40 1.526(10) . ?
C38 C41 1.499(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O C53 1.400(7) . ?
O C54 1.402(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.489(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.488(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
Sb2 Sb1 Ge 51.022(12) . . ?
N Sb1 Sb2 81.79(12) . . ?
N Sb1 Ge 34.46(11) . . ?
N Sb1 C1 96.95(16) . . ?
C1 Sb1 Sb2 109.78(12) . . ?
C1 Sb1 Ge 118.96(12) . . ?
Ge Sb2 Sb1 67.856(15) . . ?
C25 Sb2 Sb1 116.53(13) . . ?
C25 Sb2 Ge 103.52(12) . . ?
Sb2 Ge Sb1 61.122(13) . . ?
Br1 Ge Sb1 106.98(3) . . ?
Br1 Ge Sb2 116.08(3) . . ?
Br2 Ge Sb1 146.19(3) . . ?
Br2 Ge Sb2 119.15(3) . . ?
Br2 Ge Br1 102.32(3) . . ?
N Ge Sb1 40.99(12) . . ?
N Ge Sb2 97.24(12) . . ?
N Ge Br1 109.51(14) . . ?
N Ge Br2 112.67(13) . . ?
C8 Si1 C7 110.8(3) . . ?
C8 Si1 C9 108.5(3) . . ?
C8 Si1 C10 107.7(3) . . ?
C9 Si1 C7 106.8(3) . . ?
C9 Si1 C10 108.2(3) . . ?
C10 Si1 C7 114.7(3) . . ?
C11 Si2 C7 109.7(2) . . ?
C12 Si2 C7 112.6(3) . . ?
C12 Si2 C11 106.2(3) . . ?
C12 Si2 C13 109.0(3) . . ?
C13 Si2 C7 111.0(3) . . ?
C13 Si2 C11 108.1(3) . . ?
C19 Si3 C18 111.2(3) . . ?
C19 Si3 C20 108.8(4) . . ?
C19 Si3 C21 105.8(3) . . ?
C20 Si3 C18 107.0(3) . . ?
C20 Si3 C21 110.9(3) . . ?
C21 Si3 C18 113.1(3) . . ?
C22 Si4 C18 110.1(3) . . ?
C22 Si4 C23 108.0(3) . . ?
C23 Si4 C18 109.3(3) . . ?
C24 Si4 C18 113.7(3) . . ?
C24 Si4 C22 109.0(4) . . ?
C24 Si4 C23 106.6(4) . . ?
C32 Si5 C31 107.2(3) . . ?
C32 Si5 C33 109.1(3) . . ?
C33 Si5 C31 114.1(3) . . ?
C34 Si5 C31 109.0(3) . . ?
C34 Si5 C32 109.9(4) . . ?
C34 Si5 C33 107.5(3) . . ?
C35 Si6 C31 114.2(3) . . ?
C36 Si6 C31 109.3(3) . . ?
C36 Si6 C35 108.7(5) . . ?
C37 Si6 C31 108.9(3) . . ?
C37 Si6 C35 107.4(4) . . ?
C37 Si6 C36 108.1(4) . . ?
C43 Si7 C42 107.1(3) . . ?
C44 Si7 C42 114.3(3) . . ?
C44 Si7 C43 107.5(3) . . ?
C45 Si7 C42 111.0(3) . . ?
C45 Si7 C43 110.2(3) . . ?
C45 Si7 C44 106.8(3) . . ?
C46 Si8 C42 109.0(3) . . ?
C47 Si8 C42 114.2(2) . . ?
C47 Si8 C46 108.5(3) . . ?
C48 Si8 C42 108.5(2) . . ?
C48 Si8 C46 109.9(3) . . ?
C48 Si8 C47 106.6(3) . . ?
N Si9 C49 110.4(3) . . ?
N Si9 C50 109.3(2) . . ?
N Si9 C51 109.3(2) . . ?
C50 Si9 C49 108.5(3) . . ?
C50 Si9 C51 111.3(3) . . ?
C51 Si9 C49 108.0(4) . . ?
Ge N Sb1 104.55(18) . . ?
Si9 N Sb1 118.5(2) . . ?
Si9 N Ge 125.1(2) . . ?
C2 C1 Sb1 125.3(3) . . ?
C2 C1 C6 119.6(4) . . ?
C6 C1 Sb1 113.2(3) . . ?
C1 C2 C7 123.4(4) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C7 118.3(4) . . ?
C2 C3 H3 118.3 . . ?
C2 C3 C4 123.3(4) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C14 121.4(5) . . ?
C5 C4 C3 117.1(4) . . ?
C5 C4 C14 121.4(5) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.3(5) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C18 125.7(4) . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 C18 116.0(4) . . ?
Si1 C7 Si2 113.9(2) . . ?
Si1 C7 H7 105.3 . . ?
Si2 C7 H7 105.3 . . ?
C2 C7 Si1 117.7(3) . . ?
C2 C7 Si2 108.3(3) . . ?
C2 C7 H7 105.3 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 C16S 111.0(7) . . ?
C4 C14 C17 111.9(5) . . ?
C15 C14 C4 108.3(5) . . ?
C15 C14 C17 104.1(6) . . ?
C15S C14 C4 110.5(8) . . ?
C15S C14 C16S 107.6(11) . . ?
C15S C14 C17S 115.0(11) . . ?
C16 C14 C4 111.6(5) . . ?
C16 C14 C15 112.8(7) . . ?
C16 C14 C17 108.0(6) . . ?
C17S C14 C4 109.5(8) . . ?
C17S C14 C16S 103.0(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15S H15D 109.5 . . ?
C14 C15S H15E 109.5 . . ?
C14 C15S H15F 109.5 . . ?
H15D C15S H15E 109.5 . . ?
H15D C15S H15F 109.5 . . ?
H15E C15S H15F 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C16S H16D 109.5 . . ?
C14 C16S H16E 109.5 . . ?
C14 C16S H16F 109.5 . . ?
H16D C16S H16E 109.5 . . ?
H16D C16S H16F 109.5 . . ?
H16E C16S H16F 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C17S H17D 109.5 . . ?
C14 C17S H17E 109.5 . . ?
C14 C17S H17F 109.5 . . ?
H17D C17S H17E 109.5 . . ?
H17D C17S H17F 109.5 . . ?
H17E C17S H17F 109.5 . . ?
Si3 C18 H18 105.0 . . ?
Si4 C18 Si3 114.1(3) . . ?
Si4 C18 H18 105.0 . . ?
C6 C18 Si3 116.7(4) . . ?
C6 C18 Si4 109.9(4) . . ?
C6 C18 H18 105.0 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Sb2 113.1(3) . . ?
C30 C25 Sb2 126.0(3) . . ?
C30 C25 C26 120.1(4) . . ?
C25 C26 C31 124.4(4) . . ?
C27 C26 C25 118.4(5) . . ?
C27 C26 C31 117.3(4) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.5(5) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C29 117.7(4) . . ?
C27 C28 C38 121.8(5) . . ?
C29 C28 C38 120.4(5) . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.1(5) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 C29 119.1(5) . . ?
C25 C30 C42 124.4(4) . . ?
C29 C30 C42 116.5(4) . . ?
Si5 C31 H31 103.8 . . ?
Si6 C31 Si5 118.6(3) . . ?
Si6 C31 H31 103.8 . . ?
C26 C31 Si5 111.7(3) . . ?
C26 C31 Si6 113.1(3) . . ?
C26 C31 H31 103.8 . . ?
Si5 C32 H32A 109.5 . . ?
Si5 C32 H32B 109.5 . . ?
Si5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si5 C33 H33A 109.5 . . ?
Si5 C33 H33B 109.5 . . ?
Si5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C36 H36A 109.5 . . ?
Si6 C36 H36B 109.5 . . ?
Si6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C28 108.7(6) . . ?
C39 C38 C40 107.1(7) . . ?
C40 C38 C28 112.2(5) . . ?
C41 C38 C28 109.4(5) . . ?
C41 C38 C39 111.0(7) . . ?
C41 C38 C40 108.4(7) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si7 C42 Si8 116.6(3) . . ?
Si7 C42 H42 104.5 . . ?
Si8 C42 H42 104.5 . . ?
C30 C42 Si7 115.1(3) . . ?
C30 C42 Si8 110.1(3) . . ?
C30 C42 H42 104.5 . . ?
Si7 C43 H43A 109.5 . . ?
Si7 C43 H43B 109.5 . . ?
Si7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si7 C44 H44A 109.5 . . ?
Si7 C44 H44B 109.5 . . ?
Si7 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si7 C45 H45A 109.5 . . ?
Si7 C45 H45B 109.5 . . ?
Si7 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si8 C46 H46A 109.5 . . ?
Si8 C46 H46B 109.5 . . ?
Si8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si8 C47 H47A 109.5 . . ?
Si8 C47 H47B 109.5 . . ?
Si8 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si8 C48 H48A 109.5 . . ?
Si8 C48 H48B 109.5 . . ?
Si8 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si9 C49 H49A 109.5 . . ?
Si9 C49 H49B 109.5 . . ?
Si9 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si9 C50 H50A 109.5 . . ?
Si9 C50 H50B 109.5 . . ?
Si9 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si9 C51 H51A 109.5 . . ?
Si9 C51 H51B 109.5 . . ?
Si9 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 O C54 108.7(9) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
O C53 C52 108.3(12) . . ?
O C53 H53A 110.0 . . ?
O C53 H53B 110.0 . . ?
C52 C53 H53A 110.0 . . ?
C52 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
O C54 H54A 110.5 . . ?
O C54 H54B 110.5 . . ?
O C54 C55 106.3(12) . . ?
H54A C54 H54B 108.7 . . ?
C55 C54 H54A 110.5 . . ?
C55 C54 H54B 110.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2440176'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-08-05 downloaded from the CCDC.
;
_audit_creation_date             2024-07-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        MB036
_chemical_formula_moiety         'C54 H103 N Sb2 Si8'
_chemical_formula_sum            'C54 H103 N Sb2 Si8'
_chemical_formula_weight         1234.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.4116(6)
_cell_length_b                   12.4085(3)
_cell_length_c                   28.9774(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.2220(10)
_cell_angle_gamma                90
_cell_volume                     6978.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.534
_cell_measurement_theta_min      2.389
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1277 before and 0.0799 after correction.
The Ratio of minimum to maximum transmission is 0.9382.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            271236
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.389
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14251
_reflns_number_total             16848
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         16848
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+7.8340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C24(H24), C37(H37), C48(H48)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C11(H11), C33(H33), C35(H35)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C51(H51B,H51A,H51C), C52(H52A,H52B,H52C), C53(H53A,H53C,H53B), C54(H54A,
 H54B,H54C)
;
_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
Sb1 Sb 0.21227(2) 0.45274(2) 0.64858(2) 0.01350(4) Uani 1 1 d . . . . .
Sb2 Sb 0.29442(2) 0.35311(2) 0.58149(2) 0.01398(4) Uani 1 1 d . . . . .
Si1 Si 0.34668(3) 0.18981(5) 0.71952(2) 0.01951(13) Uani 1 1 d . . . . .
Si2 Si 0.45777(3) 0.37831(5) 0.69985(3) 0.02122(14) Uani 1 1 d . . . . .
Si3 Si 0.08550(3) 0.51489(5) 0.76020(2) 0.01777(13) Uani 1 1 d . . . . .
Si4 Si 0.16172(4) 0.74494(5) 0.74771(2) 0.01929(13) Uani 1 1 d . . . . .
Si5 Si 0.07323(3) 0.17744(5) 0.58938(2) 0.01578(12) Uani 1 1 d . . . . .
Si6 Si 0.20308(3) 0.05022(5) 0.54648(2) 0.01636(12) Uani 1 1 d . . . . .
Si7 Si 0.23073(4) 0.65296(5) 0.48621(2) 0.01838(13) Uani 1 1 d . . . . .
Si8 Si 0.33598(4) 0.48025(5) 0.44015(2) 0.02291(15) Uani 1 1 d . . . . .
N N 0.28236(10) 0.51222(14) 0.60223(6) 0.0157(4) Uani 1 1 d . . . . .
C1 C 0.33082(12) 0.59424(18) 0.60776(8) 0.0181(5) Uani 1 1 d . . . . .
C2 C 0.31450(14) 0.68702(19) 0.63288(9) 0.0236(5) Uani 1 1 d . . . . .
H2 H 0.271502 0.691638 0.647806 0.028 Uiso 1 1 calc R U . . .
C3 C 0.36086(16) 0.7725(2) 0.63611(10) 0.0321(6) Uani 1 1 d . . . . .
H3 H 0.349113 0.834668 0.653360 0.038 Uiso 1 1 calc R U . . .
C4 C 0.42369(15) 0.7682(2) 0.61463(10) 0.0324(6) Uani 1 1 d . . . . .
H4 H 0.454765 0.827291 0.616638 0.039 Uiso 1 1 calc R U . . .
C5 C 0.44058(14) 0.6765(2) 0.59013(10) 0.0289(6) Uani 1 1 d . . . . .
H5 H 0.483781 0.672643 0.575424 0.035 Uiso 1 1 calc R U . . .
C6 C 0.39527(13) 0.59005(19) 0.58673(9) 0.0225(5) Uani 1 1 d . . . . .
H6 H 0.408009 0.527527 0.570032 0.027 Uiso 1 1 calc R U . . .
C7 C 0.26211(11) 0.46602(17) 0.71669(7) 0.0141(4) Uani 1 1 d . . . . .
C8 C 0.32210(12) 0.41141(17) 0.73253(8) 0.0154(4) Uani 1 1 d . . . . .
C9 C 0.34575(12) 0.42729(18) 0.77821(8) 0.0188(5) Uani 1 1 d . . . . .
H9 H 0.385927 0.389880 0.788490 0.023 Uiso 1 1 calc R U . . .
C10 C 0.31333(12) 0.49472(18) 0.80886(8) 0.0181(5) Uani 1 1 d . . . . .
C11 C 0.25380(12) 0.54739(17) 0.79305(8) 0.0174(4) Uani 1 1 d . . . . .
H11 H 0.230351 0.593647 0.813590 0.021 Uiso 1 1 calc R U . . .
C12 C 0.22739(11) 0.53457(16) 0.74806(8) 0.0146(4) Uani 1 1 d . . . . .
C13 C 0.36394(11) 0.33524(17) 0.70355(8) 0.0156(4) Uani 1 1 d . . . . .
H13 H 0.344668 0.343368 0.671459 0.019 Uiso 1 1 calc R U . . .
C14 C 0.40221(15) 0.0962(2) 0.68593(10) 0.0316(6) Uani 1 1 d . . . . .
H14A H 0.450673 0.107960 0.694673 0.047 Uiso 1 1 calc R U . . .
H14B H 0.395507 0.110129 0.652847 0.047 Uiso 1 1 calc R U . . .
H14C H 0.389518 0.021483 0.692674 0.047 Uiso 1 1 calc R U . . .
C15 C 0.35903(15) 0.1631(2) 0.78254(9) 0.0293(6) Uani 1 1 d . . . . .
H15A H 0.353476 0.085890 0.788483 0.044 Uiso 1 1 calc R U . . .
H15B H 0.324706 0.203625 0.799779 0.044 Uiso 1 1 calc R U . . .
H15C H 0.405385 0.185819 0.792434 0.044 Uiso 1 1 calc R U . . .
C16 C 0.25484(14) 0.1573(2) 0.70447(11) 0.0301(6) Uani 1 1 d . . . . .
H16A H 0.244713 0.083221 0.713861 0.045 Uiso 1 1 calc R U . . .
H16B H 0.247235 0.164557 0.671071 0.045 Uiso 1 1 calc R U . . .
H16C H 0.224449 0.207159 0.720589 0.045 Uiso 1 1 calc R U . . .
C17 C 0.46240(14) 0.5279(2) 0.70407(11) 0.0308(6) Uani 1 1 d . . . . .
H17A H 0.508590 0.552129 0.695845 0.046 Uiso 1 1 calc R U . . .
H17B H 0.452854 0.550179 0.735741 0.046 Uiso 1 1 calc R U . . .
H17C H 0.428205 0.560015 0.682856 0.046 Uiso 1 1 calc R U . . .
C18 C 0.51642(14) 0.3200(2) 0.74547(11) 0.0328(6) Uani 1 1 d . . . . .
H18A H 0.512888 0.241255 0.744948 0.049 Uiso 1 1 calc R U . . .
H18B H 0.503059 0.346901 0.775793 0.049 Uiso 1 1 calc R U . . .
H18C H 0.564019 0.341421 0.739548 0.049 Uiso 1 1 calc R U . . .
C19 C 0.48929(14) 0.3340(2) 0.64244(10) 0.0312(6) Uani 1 1 d . . . . .
H19A H 0.462216 0.369550 0.617893 0.047 Uiso 1 1 calc R U . . .
H19B H 0.484241 0.255714 0.639567 0.047 Uiso 1 1 calc R U . . .
H19C H 0.537950 0.353566 0.639723 0.047 Uiso 1 1 calc R U . . .
C20 C 0.34086(13) 0.5149(2) 0.85800(8) 0.0235(5) Uani 1 1 d . . . . .
C21 C 0.28681(16) 0.4817(3) 0.89282(9) 0.0384(7) Uani 1 1 d . . . . .
H21A H 0.304581 0.495283 0.924194 0.058 Uiso 1 1 calc R U . . .
H21B H 0.276516 0.404815 0.889210 0.058 Uiso 1 1 calc R U . . .
H21C H 0.244668 0.523737 0.887401 0.058 Uiso 1 1 calc R U . . .
C22 C 0.40695(15) 0.4517(2) 0.86866(10) 0.0342(6) Uani 1 1 d . . . . .
H22A H 0.442658 0.473197 0.847099 0.051 Uiso 1 1 calc R U . . .
H22B H 0.397828 0.374385 0.865384 0.051 Uiso 1 1 calc R U . . .
H22C H 0.422711 0.467074 0.900337 0.051 Uiso 1 1 calc R U . . .
C23 C 0.35683(17) 0.6358(2) 0.86316(11) 0.0390(7) Uani 1 1 d . . . . .
H23A H 0.314359 0.677430 0.858437 0.058 Uiso 1 1 calc R U . . .
H23B H 0.390478 0.657154 0.840141 0.058 Uiso 1 1 calc R U . . .
H23C H 0.375815 0.649812 0.894187 0.058 Uiso 1 1 calc R U . . .
C24 C 0.16062(11) 0.59375(17) 0.73637(8) 0.0148(4) Uani 1 1 d . . . . .
H24 H 0.155159 0.587119 0.702094 0.018 Uiso 1 1 calc R U . . .
C25 C 0.08792(15) 0.3734(2) 0.73770(11) 0.0317(6) Uani 1 1 d . . . . .
H25A H 0.050580 0.331575 0.751208 0.048 Uiso 1 1 calc R U . . .
H25B H 0.132311 0.340446 0.746102 0.048 Uiso 1 1 calc R U . . .
H25C H 0.082133 0.374281 0.704024 0.048 Uiso 1 1 calc R U . . .
C26 C 0.08918(13) 0.5052(2) 0.82456(9) 0.0248(5) Uani 1 1 d . . . . .
H26A H 0.089715 0.577835 0.837859 0.037 Uiso 1 1 calc R U . . .
H26B H 0.131083 0.466685 0.834322 0.037 Uiso 1 1 calc R U . . .
H26C H 0.048683 0.466065 0.835245 0.037 Uiso 1 1 calc R U . . .
C27 C 0.00263(13) 0.5764(2) 0.73923(9) 0.0269(6) Uani 1 1 d . . . . .
H27A H -0.001500 0.649424 0.751782 0.040 Uiso 1 1 calc R U . . .
H27B H -0.036064 0.532406 0.749480 0.040 Uiso 1 1 calc R U . . .
H27C H 0.002039 0.579705 0.705431 0.040 Uiso 1 1 calc R U . . .
C28 C 0.25162(15) 0.7991(2) 0.74904(10) 0.0324(6) Uani 1 1 d . . . . .
H28A H 0.276892 0.769823 0.722938 0.049 Uiso 1 1 calc R U . . .
H28B H 0.274830 0.777950 0.778008 0.049 Uiso 1 1 calc R U . . .
H28C H 0.250258 0.877878 0.746865 0.049 Uiso 1 1 calc R U . . .
C29 C 0.11200(16) 0.8080(2) 0.69888(9) 0.0320(6) Uani 1 1 d . . . . .
H29A H 0.111536 0.886402 0.702826 0.048 Uiso 1 1 calc R U . . .
H29B H 0.064608 0.780694 0.698518 0.048 Uiso 1 1 calc R U . . .
H29C H 0.133748 0.789887 0.669667 0.048 Uiso 1 1 calc R U . . .
C30 C 0.12028(15) 0.7870(2) 0.80277(9) 0.0287(6) Uani 1 1 d . . . . .
H30A H 0.120803 0.865775 0.805153 0.043 Uiso 1 1 calc R U . . .
H30B H 0.145848 0.755929 0.829094 0.043 Uiso 1 1 calc R U . . .
H30C H 0.072559 0.761249 0.802837 0.043 Uiso 1 1 calc R U . . .
C31 C 0.21657(11) 0.35080(16) 0.52679(7) 0.0130(4) Uani 1 1 d . . . . .
C32 C 0.16805(11) 0.26630(16) 0.52602(7) 0.0133(4) Uani 1 1 d . . . . .
C33 C 0.12215(12) 0.25704(17) 0.48833(8) 0.0165(4) Uani 1 1 d . . . . .
H33 H 0.089449 0.200070 0.488119 0.020 Uiso 1 1 calc R U . . .
C34 C 0.12253(12) 0.32751(17) 0.45142(8) 0.0165(4) Uani 1 1 d . . . . .
C35 C 0.17064(12) 0.41088(17) 0.45285(8) 0.0175(5) Uani 1 1 d . . . . .
H35 H 0.171270 0.460762 0.427992 0.021 Uiso 1 1 calc R U . . .
C36 C 0.21800(12) 0.42393(16) 0.48943(8) 0.0152(4) Uani 1 1 d . . . . .
C37 C 0.16271(11) 0.18277(16) 0.56421(7) 0.0140(4) Uani 1 1 d . . . . .
H37 H 0.193157 0.210451 0.589833 0.017 Uiso 1 1 calc R U . . .
C38 C 0.08114(13) 0.1343(2) 0.65078(8) 0.0235(5) Uani 1 1 d . . . . .
H38A H 0.112824 0.182723 0.667464 0.035 Uiso 1 1 calc R U . . .
H38B H 0.098996 0.060482 0.652291 0.035 Uiso 1 1 calc R U . . .
H38C H 0.035755 0.136977 0.664919 0.035 Uiso 1 1 calc R U . . .
C39 C 0.03320(13) 0.3140(2) 0.58740(9) 0.0254(5) Uani 1 1 d . . . . .
H39A H -0.009696 0.313209 0.604626 0.038 Uiso 1 1 calc R U . . .
H39B H 0.023186 0.333996 0.555238 0.038 Uiso 1 1 calc R U . . .
H39C H 0.065088 0.366579 0.601310 0.038 Uiso 1 1 calc R U . . .
C40 C 0.01284(13) 0.0820(2) 0.55897(9) 0.0261(5) Uani 1 1 d . . . . .
H40A H 0.032304 0.009148 0.559891 0.039 Uiso 1 1 calc R U . . .
H40B H 0.006275 0.104710 0.526783 0.039 Uiso 1 1 calc R U . . .
H40C H -0.031654 0.082241 0.574326 0.039 Uiso 1 1 calc R U . . .
C41 C 0.19493(15) -0.05237(19) 0.59333(9) 0.0280(6) Uani 1 1 d . . . . .
H41A H 0.146241 -0.070649 0.597020 0.042 Uiso 1 1 calc R U . . .
H41B H 0.213629 -0.022868 0.622365 0.042 Uiso 1 1 calc R U . . .
H41C H 0.220648 -0.117352 0.585169 0.042 Uiso 1 1 calc R U . . .
C42 C 0.29687(13) 0.0739(2) 0.53655(10) 0.0274(6) Uani 1 1 d . . . . .
H42A H 0.317967 0.007346 0.525345 0.041 Uiso 1 1 calc R U . . .
H42B H 0.319630 0.095702 0.565584 0.041 Uiso 1 1 calc R U . . .
H42C H 0.302111 0.130980 0.513525 0.041 Uiso 1 1 calc R U . . .
C43 C 0.16290(13) -0.00338(19) 0.49204(9) 0.0242(5) Uani 1 1 d . . . . .
H43A H 0.183711 -0.073025 0.484597 0.036 Uiso 1 1 calc R U . . .
H43B H 0.170617 0.047488 0.466803 0.036 Uiso 1 1 calc R U . . .
H43C H 0.113275 -0.012723 0.496157 0.036 Uiso 1 1 calc R U . . .
C44 C 0.07307(13) 0.31602(18) 0.40957(8) 0.0202(5) Uani 1 1 d . . . . .
C45 C 0.02500(14) 0.2195(2) 0.41435(9) 0.0290(6) Uani 1 1 d . . . . .
H45A H -0.003385 0.229123 0.441611 0.043 Uiso 1 1 calc R U . . .
H45B H 0.052377 0.153545 0.417752 0.043 Uiso 1 1 calc R U . . .
H45C H -0.004861 0.213976 0.386754 0.043 Uiso 1 1 calc R U . . .
C46 C 0.02896(15) 0.4183(2) 0.40529(10) 0.0313(6) Uani 1 1 d . . . . .
H46A H 0.058806 0.480461 0.399746 0.047 Uiso 1 1 calc R U . . .
H46B H 0.003961 0.429403 0.433931 0.047 Uiso 1 1 calc R U . . .
H46C H -0.004066 0.410361 0.379460 0.047 Uiso 1 1 calc R U . . .
C47 C 0.11515(15) 0.3012(2) 0.36583(9) 0.0292(6) Uani 1 1 d . . . . .
H47A H 0.083817 0.292809 0.339103 0.044 Uiso 1 1 calc R U . . .
H47B H 0.144092 0.236831 0.369047 0.044 Uiso 1 1 calc R U . . .
H47C H 0.144430 0.364550 0.361378 0.044 Uiso 1 1 calc R U . . .
C48 C 0.27080(12) 0.51349(16) 0.48601(8) 0.0160(4) Uani 1 1 d . . . . .
H48 H 0.297723 0.509516 0.515766 0.019 Uiso 1 1 calc R U . . .
C49 C 0.30222(14) 0.75298(18) 0.49436(9) 0.0257(5) Uani 1 1 d . . . . .
H49A H 0.282973 0.825952 0.495162 0.039 Uiso 1 1 calc R U . . .
H49B H 0.334091 0.747150 0.468704 0.039 Uiso 1 1 calc R U . . .
H49C H 0.327015 0.738179 0.523492 0.039 Uiso 1 1 calc R U . . .
C50 C 0.18126(15) 0.6895(2) 0.43202(10) 0.0314(6) Uani 1 1 d . . . . .
H50A H 0.140621 0.643060 0.428804 0.047 Uiso 1 1 calc R U . . .
H50B H 0.210729 0.679612 0.405303 0.047 Uiso 1 1 calc R U . . .
H50C H 0.166632 0.764995 0.433673 0.047 Uiso 1 1 calc R U . . .
C51 C 0.16891(14) 0.6620(2) 0.53432(9) 0.0276(6) Uani 1 1 d . . . . .
H51B H 0.133488 0.606244 0.530437 0.041 Uiso 1 1 calc R U . . .
H51A H 0.147084 0.733200 0.534040 0.041 Uiso 1 1 calc R U . . .
H51C H 0.193616 0.651241 0.563809 0.041 Uiso 1 1 calc R U . . .
C52 C 0.42252(15) 0.5281(2) 0.46002(10) 0.0349(6) Uani 1 1 d . . . . .
H52A H 0.437421 0.487166 0.487370 0.052 Uiso 1 1 calc R U . . .
H52B H 0.420069 0.604893 0.467794 0.052 Uiso 1 1 calc R U . . .
H52C H 0.455633 0.517581 0.435365 0.052 Uiso 1 1 calc R U . . .
C53 C 0.34066(19) 0.3310(2) 0.43261(14) 0.0524(10) Uani 1 1 d . . . . .
H53A H 0.295883 0.303977 0.421473 0.079 Uiso 1 1 calc R U . . .
H53C H 0.352581 0.297209 0.462279 0.079 Uiso 1 1 calc R U . . .
H53B H 0.375970 0.313596 0.410121 0.079 Uiso 1 1 calc R U . . .
C54 C 0.31632(18) 0.5413(3) 0.38239(10) 0.0416(7) Uani 1 1 d . . . . .
H54A H 0.350380 0.516776 0.360221 0.062 Uiso 1 1 calc R U . . .
H54B H 0.318122 0.620039 0.384820 0.062 Uiso 1 1 calc R U . . .
H54C H 0.270165 0.519130 0.371836 0.062 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 Sb2 2.8254(2) . ?
Sb1 N 2.0683(19) . ?
Sb1 C7 2.186(2) . ?
Sb2 N 2.0785(18) . ?
Sb2 C31 2.167(2) . ?
Si1 C13 1.895(2) . ?
Si1 C14 1.872(3) . ?
Si1 C15 1.866(3) . ?
Si1 C16 1.870(3) . ?
Si2 C13 1.903(2) . ?
Si2 C17 1.862(3) . ?
Si2 C18 1.871(3) . ?
Si2 C19 1.867(3) . ?
Si3 C24 1.898(2) . ?
Si3 C25 1.873(3) . ?
Si3 C26 1.869(3) . ?
Si3 C27 1.870(3) . ?
Si4 C24 1.905(2) . ?
Si4 C28 1.870(3) . ?
Si4 C29 1.867(3) . ?
Si4 C30 1.876(3) . ?
Si5 C37 1.899(2) . ?
Si5 C38 1.861(2) . ?
Si5 C39 1.865(2) . ?
Si5 C40 1.873(2) . ?
Si6 C37 1.897(2) . ?
Si6 C41 1.870(3) . ?
Si6 C42 1.872(3) . ?
Si6 C43 1.867(2) . ?
Si7 C48 1.897(2) . ?
Si7 C49 1.873(3) . ?
Si7 C50 1.879(3) . ?
Si7 C51 1.862(3) . ?
Si8 C48 1.899(2) . ?
Si8 C52 1.862(3) . ?
Si8 C53 1.867(3) . ?
Si8 C54 1.869(3) . ?
N C1 1.393(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.404(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(3) . ?
C7 C12 1.425(3) . ?
C8 C9 1.406(3) . ?
C8 C13 1.512(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 C11 1.396(3) . ?
C10 C20 1.531(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(3) . ?
C12 C24 1.522(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.528(4) . ?
C20 C22 1.529(4) . ?
C20 C23 1.538(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 1.409(3) . ?
C31 C36 1.413(3) . ?
C32 C33 1.399(3) . ?
C32 C37 1.521(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(3) . ?
C34 C35 1.394(3) . ?
C34 C44 1.537(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(3) . ?
C36 C48 1.517(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.526(3) . ?
C44 C46 1.535(3) . ?
C44 C47 1.534(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53C 0.9800 . ?
C53 H53B 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
N Sb1 Sb2 47.20(5) . . ?
N Sb1 C7 105.96(8) . . ?
C7 Sb1 Sb2 114.14(6) . . ?
N Sb2 Sb1 46.90(5) . . ?
N Sb2 C31 98.22(7) . . ?
C31 Sb2 Sb1 96.55(6) . . ?
C14 Si1 C13 110.93(12) . . ?
C15 Si1 C13 112.85(11) . . ?
C15 Si1 C14 109.60(13) . . ?
C15 Si1 C16 106.97(13) . . ?
C16 Si1 C13 108.72(11) . . ?
C16 Si1 C14 107.55(13) . . ?
C17 Si2 C13 108.73(11) . . ?
C17 Si2 C18 108.11(13) . . ?
C17 Si2 C19 109.61(13) . . ?
C18 Si2 C13 114.84(12) . . ?
C19 Si2 C13 107.44(12) . . ?
C19 Si2 C18 108.04(13) . . ?
C25 Si3 C24 109.34(11) . . ?
C26 Si3 C24 112.51(11) . . ?
C26 Si3 C25 106.65(13) . . ?
C26 Si3 C27 111.40(12) . . ?
C27 Si3 C24 109.47(11) . . ?
C27 Si3 C25 107.29(13) . . ?
C28 Si4 C24 111.38(11) . . ?
C28 Si4 C30 107.42(13) . . ?
C29 Si4 C24 106.15(11) . . ?
C29 Si4 C28 109.40(14) . . ?
C29 Si4 C30 107.69(13) . . ?
C30 Si4 C24 114.66(11) . . ?
C38 Si5 C37 108.64(11) . . ?
C38 Si5 C39 108.45(12) . . ?
C38 Si5 C40 107.81(12) . . ?
C39 Si5 C37 109.90(11) . . ?
C39 Si5 C40 107.69(12) . . ?
C40 Si5 C37 114.19(11) . . ?
C41 Si6 C37 110.59(11) . . ?
C41 Si6 C42 108.41(13) . . ?
C42 Si6 C37 108.32(10) . . ?
C43 Si6 C37 111.71(10) . . ?
C43 Si6 C41 109.30(12) . . ?
C43 Si6 C42 108.42(12) . . ?
C49 Si7 C48 107.58(11) . . ?
C49 Si7 C50 108.03(12) . . ?
C50 Si7 C48 114.83(11) . . ?
C51 Si7 C48 109.14(11) . . ?
C51 Si7 C49 110.69(12) . . ?
C51 Si7 C50 106.57(13) . . ?
C52 Si8 C48 108.93(12) . . ?
C52 Si8 C53 107.87(16) . . ?
C52 Si8 C54 108.25(15) . . ?
C53 Si8 C48 109.39(12) . . ?
C53 Si8 C54 107.86(17) . . ?
C54 Si8 C48 114.34(13) . . ?
Sb1 N Sb2 85.90(7) . . ?
C1 N Sb1 129.64(15) . . ?
C1 N Sb2 130.35(16) . . ?
N C1 C2 120.0(2) . . ?
N C1 C6 121.9(2) . . ?
C2 C1 C6 118.0(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(2) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 Sb1 127.01(16) . . ?
C8 C7 C12 118.4(2) . . ?
C12 C7 Sb1 114.51(15) . . ?
C7 C8 C13 124.5(2) . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 C13 116.23(19) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 C8 123.1(2) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C11 117.2(2) . . ?
C9 C10 C20 122.8(2) . . ?
C11 C10 C20 119.9(2) . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.4(2) . . ?
C12 C11 H11 118.8 . . ?
C7 C12 C24 123.95(19) . . ?
C11 C12 C7 119.6(2) . . ?
C11 C12 C24 116.5(2) . . ?
Si1 C13 Si2 117.10(11) . . ?
Si1 C13 H13 105.0 . . ?
Si2 C13 H13 105.0 . . ?
C8 C13 Si1 111.08(15) . . ?
C8 C13 Si2 112.44(15) . . ?
C8 C13 H13 105.0 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 C23 108.4(2) . . ?
C21 C20 C10 109.8(2) . . ?
C21 C20 C22 108.3(2) . . ?
C21 C20 C23 109.8(2) . . ?
C22 C20 C10 112.3(2) . . ?
C22 C20 C23 108.3(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 Si4 116.80(12) . . ?
Si3 C24 H24 104.7 . . ?
Si4 C24 H24 104.7 . . ?
C12 C24 Si3 109.12(14) . . ?
C12 C24 Si4 115.50(15) . . ?
C12 C24 H24 104.7 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Sb2 118.49(15) . . ?
C32 C31 C36 119.31(19) . . ?
C36 C31 Sb2 121.81(15) . . ?
C31 C32 C37 123.45(19) . . ?
C33 C32 C31 119.19(19) . . ?
C33 C32 C37 117.36(18) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.6(2) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 C35 117.5(2) . . ?
C33 C34 C44 122.6(2) . . ?
C35 C34 C44 119.9(2) . . ?
C34 C35 H35 118.7 . . ?
C34 C35 C36 122.6(2) . . ?
C36 C35 H35 118.7 . . ?
C31 C36 C48 123.0(2) . . ?
C35 C36 C31 118.9(2) . . ?
C35 C36 C48 118.03(19) . . ?
Si5 C37 H37 104.9 . . ?
Si6 C37 Si5 117.40(11) . . ?
Si6 C37 H37 104.9 . . ?
C32 C37 Si5 112.34(15) . . ?
C32 C37 Si6 111.02(15) . . ?
C32 C37 H37 104.9 . . ?
Si5 C38 H38A 109.5 . . ?
Si5 C38 H38B 109.5 . . ?
Si5 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si5 C39 H39A 109.5 . . ?
Si5 C39 H39B 109.5 . . ?
Si5 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si5 C40 H40A 109.5 . . ?
Si5 C40 H40B 109.5 . . ?
Si5 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si6 C41 H41A 109.5 . . ?
Si6 C41 H41B 109.5 . . ?
Si6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si6 C42 H42A 109.5 . . ?
Si6 C42 H42B 109.5 . . ?
Si6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si6 C43 H43A 109.5 . . ?
Si6 C43 H43B 109.5 . . ?
Si6 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C34 111.96(19) . . ?
C45 C44 C46 108.4(2) . . ?
C45 C44 C47 108.6(2) . . ?
C46 C44 C34 108.97(19) . . ?
C47 C44 C34 109.2(2) . . ?
C47 C44 C46 109.8(2) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si7 C48 Si8 118.65(12) . . ?
Si7 C48 H48 104.4 . . ?
Si8 C48 H48 104.4 . . ?
C36 C48 Si7 112.98(16) . . ?
C36 C48 Si8 110.36(15) . . ?
C36 C48 H48 104.4 . . ?
Si7 C49 H49A 109.5 . . ?
Si7 C49 H49B 109.5 . . ?
Si7 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si7 C50 H50A 109.5 . . ?
Si7 C50 H50B 109.5 . . ?
Si7 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si7 C51 H51B 109.5 . . ?
Si7 C51 H51A 109.5 . . ?
Si7 C51 H51C 109.5 . . ?
H51B C51 H51A 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
Si8 C52 H52A 109.5 . . ?
Si8 C52 H52B 109.5 . . ?
Si8 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si8 C53 H53A 109.5 . . ?
Si8 C53 H53C 109.5 . . ?
Si8 C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53C C53 H53B 109.5 . . ?
Si8 C54 H54A 109.5 . . ?
Si8 C54 H54B 109.5 . . ?
Si8 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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 N C1 C2 -38.4(3) . . . . ?
Sb1 N C1 C6 145.06(19) . . . . ?
Sb1 C7 C8 C9 -177.97(16) . . . . ?
Sb1 C7 C8 C13 2.0(3) . . . . ?
Sb1 C7 C12 C11 178.64(16) . . . . ?
Sb1 C7 C12 C24 0.7(3) . . . . ?
Sb2 N C1 C2 -164.01(17) . . . . ?
Sb2 N C1 C6 19.5(3) . . . . ?
Sb2 C31 C32 C33 -173.20(16) . . . . ?
Sb2 C31 C32 C37 6.5(3) . . . . ?
Sb2 C31 C36 C35 173.25(16) . . . . ?
Sb2 C31 C36 C48 -3.9(3) . . . . ?
N C1 C2 C3 -175.8(2) . . . . ?
N C1 C6 C5 175.3(2) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C1 C6 C5 -1.3(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C7 C8 C13 Si1 -103.8(2) . . . . ?
C7 C8 C13 Si2 122.8(2) . . . . ?
C7 C12 C24 Si3 98.7(2) . . . . ?
C7 C12 C24 Si4 -127.33(19) . . . . ?
C8 C7 C12 C11 1.0(3) . . . . ?
C8 C7 C12 C24 -176.9(2) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C8 C9 C10 C20 -177.7(2) . . . . ?
C9 C8 C13 Si1 76.2(2) . . . . ?
C9 C8 C13 Si2 -57.2(2) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C9 C10 C20 C21 -120.9(3) . . . . ?
C9 C10 C20 C22 -0.4(3) . . . . ?
C9 C10 C20 C23 119.2(3) . . . . ?
C10 C11 C12 C7 -0.4(3) . . . . ?
C10 C11 C12 C24 177.7(2) . . . . ?
C11 C10 C20 C21 60.5(3) . . . . ?
C11 C10 C20 C22 -179.0(2) . . . . ?
C11 C10 C20 C23 -59.4(3) . . . . ?
C11 C12 C24 Si3 -79.3(2) . . . . ?
C11 C12 C24 Si4 54.7(2) . . . . ?
C12 C7 C8 C9 -0.6(3) . . . . ?
C12 C7 C8 C13 179.3(2) . . . . ?
C13 C8 C9 C10 179.7(2) . . . . ?
C14 Si1 C13 Si2 -45.75(17) . . . . ?
C14 Si1 C13 C8 -176.81(16) . . . . ?
C15 Si1 C13 Si2 77.68(16) . . . . ?
C15 Si1 C13 C8 -53.38(19) . . . . ?
C16 Si1 C13 Si2 -163.82(14) . . . . ?
C16 Si1 C13 C8 65.12(19) . . . . ?
C20 C10 C11 C12 178.1(2) . . . . ?
C25 Si3 C24 Si4 171.67(14) . . . . ?
C25 Si3 C24 C12 -55.04(19) . . . . ?
C26 Si3 C24 Si4 -70.03(15) . . . . ?
C26 Si3 C24 C12 63.26(18) . . . . ?
C27 Si3 C24 Si4 54.40(16) . . . . ?
C27 Si3 C24 C12 -172.31(15) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C31 C32 C37 Si5 123.6(2) . . . . ?
C31 C32 C37 Si6 -102.7(2) . . . . ?
C31 C36 C48 Si7 -117.4(2) . . . . ?
C31 C36 C48 Si8 107.1(2) . . . . ?
C32 C31 C36 C35 0.6(3) . . . . ?
C32 C31 C36 C48 -176.6(2) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C32 C33 C34 C44 178.8(2) . . . . ?
C33 C32 C37 Si5 -56.8(2) . . . . ?
C33 C32 C37 Si6 76.9(2) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C33 C34 C44 C45 0.2(3) . . . . ?
C33 C34 C44 C46 120.0(3) . . . . ?
C33 C34 C44 C47 -120.1(2) . . . . ?
C34 C35 C36 C31 -0.9(3) . . . . ?
C34 C35 C36 C48 176.4(2) . . . . ?
C35 C34 C44 C45 179.5(2) . . . . ?
C35 C34 C44 C46 -60.7(3) . . . . ?
C35 C34 C44 C47 59.2(3) . . . . ?
C35 C36 C48 Si7 65.4(2) . . . . ?
C35 C36 C48 Si8 -70.1(2) . . . . ?
C36 C31 C32 C33 -0.3(3) . . . . ?
C36 C31 C32 C37 179.4(2) . . . . ?
C37 C32 C33 C34 -179.4(2) . . . . ?
C38 Si5 C37 Si6 78.78(14) . . . . ?
C38 Si5 C37 C32 -150.70(15) . . . . ?
C39 Si5 C37 Si6 -162.71(12) . . . . ?
C39 Si5 C37 C32 -32.18(18) . . . . ?
C40 Si5 C37 Si6 -41.58(16) . . . . ?
C40 Si5 C37 C32 88.95(17) . . . . ?
C41 Si6 C37 Si5 -47.97(16) . . . . ?
C41 Si6 C37 C32 -179.10(16) . . . . ?
C42 Si6 C37 Si5 -166.64(13) . . . . ?
C42 Si6 C37 C32 62.23(18) . . . . ?
C43 Si6 C37 Si5 74.01(15) . . . . ?
C43 Si6 C37 C32 -57.12(18) . . . . ?
C44 C34 C35 C36 -178.5(2) . . . . ?
C49 Si7 C48 Si8 -60.22(16) . . . . ?
C49 Si7 C48 C36 168.31(16) . . . . ?
C50 Si7 C48 Si8 60.07(18) . . . . ?
C50 Si7 C48 C36 -71.4(2) . . . . ?
C51 Si7 C48 Si8 179.62(13) . . . . ?
C51 Si7 C48 C36 48.15(19) . . . . ?
C52 Si8 C48 Si7 84.45(16) . . . . ?
C52 Si8 C48 C36 -142.93(17) . . . . ?
C53 Si8 C48 Si7 -157.86(17) . . . . ?
C53 Si8 C48 C36 -25.2(2) . . . . ?
C54 Si8 C48 Si7 -36.79(18) . . . . ?
C54 Si8 C48 C36 95.84(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 14.3 1.6 ?
2 0.000 0.500 0.500 14.3 1.6 ?
3 0.194 0.118 0.791 38.5 1.8 ?
4 0.194 0.382 0.291 38.5 1.8 ?
5 0.500 0.500 0.000 215.8 89.3 ?
6 0.500 1.000 0.500 215.8 89.3 ?
7 0.806 -0.118 0.209 38.5 1.9 ?
8 0.806 0.618 0.709 38.5 1.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 2440172'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-08-05 downloaded from the CCDC.
;
_audit_creation_date             2024-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        MBO68
_chemical_formula_moiety         '2(C31 H56 Bi N O2 S Si4)'
_chemical_formula_sum            'C62 H112 Bi2 N2 O4 S2 Si8'
_chemical_formula_weight         1656.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.3099(10)
_cell_length_b                   13.9032(4)
_cell_length_c                   28.5661(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.583(4)
_cell_angle_gamma                90
_cell_volume                     7730.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30828
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      1.64
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.647
_exptl_absorpt_coefficient_mu    4.765
_exptl_absorpt_correction_T_max  0.5967
_exptl_absorpt_correction_T_min  0.4015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            95660
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.137
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Anton Paar Primux50'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11035
_reflns_number_total             15180
_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       'X-Area Recipe 2.0.2 (STOE, 2024)'
_computing_data_collection       'X-Area WinXpose 2.0.29.0 (STOE, 2023)'
_computing_data_reduction        
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.652
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         15180
_refine_ls_number_restraints     668
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0092P)²+155.9660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1319
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14'-C15' \\sim C14'-C16' \\sim C14'-C17' \\sim C14'-C15" \\sim C14'-C16"
\\sim C14'-C17"
 with sigma of 0.001
 C15'-C16' \\sim C16'-C17' \\sim C17'-C15'
 with sigma of 0.001
 C15"-C16" \\sim C16"-C17" \\sim C17"-C15"
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Bi" \\sim Bi': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(Bi') \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Bi") \\sim Ueq, Uanis(Bi') \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C15")=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16")=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17")=Sof(H17A)=Sof(H17B)=Sof(H17C)=1-FVAR(1)
 Sof(C15')=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16')=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17')=Sof(H17D)=Sof(H17E)=Sof(H17F)=FVAR(1)
 Sof(Bi")=1-FVAR(2)
 Sof(Bi')=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C18(H18), C7'(H7'), C18'(H18')
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C26(H26), C27(H27), C29(H29), C30(H30), C3'(H3'), C5'(H5'),
 C26'(H26'), C27'(H27'), C29'(H29'), C30'(H30')
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10D,H10E,H10F), C11(H11D,H11E,H11F),
 C12(H12D,H12E,H12F), C13(H13D,H13E,H13F), C15(H15G,H15H,H15I), C16(H16G,H16H,
 H16I), C17(H17G,H17H,H17I), C19(H19D,H19E,H19F), C20(H20D,H20E,H20F), C21(H21D,
 H21E,H21F), C22(H22D,H22E,H22F), C23(H23D,H23E,H23F), C24(H24D,H24E,H24F),
 C31(H31D,H31E,H31F), C8'(H8'A,H8'B,H8'C), C9'(H9'A,H9'B,H9'C), C10'(H10A,H10B,
 H10C), C11'(H11A,H11B,H11C), C12'(H12A,H12B,H12C), C13'(H13A,H13B,H13C),
 C15"(H15A,H15B,H15C), C15'(H15D,H15E,H15F), C16"(H16A,H16B,H16C), C16'(H16D,
 H16E,H16F), C17"(H17A,H17B,H17C), C17'(H17D,H17E,H17F), C19'(H19A,H19B,H19C),
 C20'(H20A,H20B,H20C), C21'(H21A,H21B,H21C), C22'(H22A,H22B,H22C), C23'(H23A,
 H23B,H23C), C24'(H24A,H24B,H24C), C31'(H31A,H31B,H31C)
;
_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
Bi Bi 0.99165(2) 0.90245(3) 0.45842(2) 0.02430(10) Uani 1 1 d . . . . .
S S 0.90931(13) 0.88522(18) 0.53705(8) 0.0288(5) Uani 1 1 d . . . . .
Si1 Si 0.83291(14) 0.63805(19) 0.41120(9) 0.0259(6) Uani 1 1 d . . . . .
Si2 Si 0.93068(14) 0.70210(19) 0.34615(9) 0.0264(6) Uani 1 1 d . . . . .
Si3 Si 0.85547(16) 1.21135(19) 0.41362(10) 0.0310(6) Uani 1 1 d . . . . .
Si4 Si 0.91405(14) 1.1362(2) 0.32750(9) 0.0267(6) Uani 1 1 d . . . . .
O1 O 0.9024(3) 0.8017(5) 0.5054(2) 0.0304(13) Uani 1 1 d . . . . .
O2 O 0.9329(4) 0.8683(5) 0.5891(2) 0.0354(14) Uani 1 1 d . . . . .
N N 0.9573(4) 0.9576(6) 0.5193(3) 0.0297(14) Uani 1 1 d . . . . .
C1 C 0.8914(5) 0.9238(6) 0.3995(3) 0.0212(13) Uani 1 1 d . . . . .
C2 C 0.8561(5) 0.8368(6) 0.3842(3) 0.0216(14) Uani 1 1 d . . . . .
C3 C 0.7883(5) 0.8391(7) 0.3552(3) 0.0238(16) Uani 1 1 d . . . . .
H3 H 0.765018 0.780393 0.344495 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7541(5) 0.9257(7) 0.3416(3) 0.0250(13) Uani 1 1 d . . . . .
C5 C 0.7889(5) 1.0104(7) 0.3550(3) 0.0247(15) Uani 1 1 d . . . . .
H5 H 0.765611 1.069544 0.345144 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8583(5) 1.0120(6) 0.3831(3) 0.0233(14) Uani 1 1 d . . . . .
C7 C 0.8892(5) 0.7364(7) 0.3958(3) 0.0267(12) Uani 1 1 d . . . . .
H7 H 0.928262 0.745031 0.426086 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7673(5) 0.6819(7) 0.4405(3) 0.0309(18) Uani 1 1 d . . . . .
H8A H 0.789596 0.722236 0.468638 0.046 Uiso 1 1 calc R U . . .
H8B H 0.745378 0.626731 0.451300 0.046 Uiso 1 1 calc R U . . .
H8C H 0.732454 0.719616 0.416784 0.046 Uiso 1 1 calc R U . . .
C9 C 0.8935(6) 0.5583(7) 0.4558(4) 0.0346(19) Uani 1 1 d . . . . .
H9A H 0.925849 0.529197 0.440237 0.052 Uiso 1 1 calc R U . . .
H9B H 0.867539 0.507484 0.466459 0.052 Uiso 1 1 calc R U . . .
H9C H 0.918836 0.596195 0.484117 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7829(5) 0.5677(7) 0.3563(3) 0.0324(19) Uani 1 1 d . . . . .
H10D H 0.751939 0.611032 0.333130 0.049 Uiso 1 1 calc R U . . .
H10E H 0.756013 0.517692 0.366621 0.049 Uiso 1 1 calc R U . . .
H10F H 0.814810 0.537656 0.340620 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9606(6) 0.5738(7) 0.3522(4) 0.037(2) Uani 1 1 d . . . . .
H11D H 0.996215 0.565348 0.383286 0.056 Uiso 1 1 calc R U . . .
H11E H 0.979522 0.557833 0.325165 0.056 Uiso 1 1 calc R U . . .
H11F H 0.921751 0.531321 0.351157 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8700(5) 0.7236(8) 0.2839(4) 0.0351(19) Uani 1 1 d . . . . .
H12D H 0.827693 0.686968 0.280395 0.053 Uiso 1 1 calc R U . . .
H12E H 0.891585 0.702863 0.258962 0.053 Uiso 1 1 calc R U . . .
H12F H 0.859141 0.792354 0.279813 0.053 Uiso 1 1 calc R U . . .
C13 C 1.0081(5) 0.7778(7) 0.3517(4) 0.0337(19) Uani 1 1 d . . . . .
H13D H 0.995372 0.845932 0.350811 0.051 Uiso 1 1 calc R U . . .
H13E H 1.027025 0.763816 0.324432 0.051 Uiso 1 1 calc R U . . .
H13F H 1.042736 0.763630 0.382610 0.051 Uiso 1 1 calc R U . . .
C14 C 0.6785(5) 0.9254(7) 0.3087(4) 0.0318(13) Uani 1 1 d . . . . .
C15 C 0.6378(5) 0.8418(7) 0.3219(4) 0.0323(17) Uani 1 1 d . . . . .
H15G H 0.658813 0.780661 0.316923 0.048 Uiso 1 1 calc R U . . .
H15H H 0.590231 0.844023 0.301123 0.048 Uiso 1 1 calc R U . . .
H15I H 0.638412 0.847386 0.356264 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6797(6) 0.9158(8) 0.2561(3) 0.0370(18) Uani 1 1 d . . . . .
H16G H 0.703216 0.971482 0.247215 0.055 Uiso 1 1 calc R U . . .
H16H H 0.632450 0.913001 0.234642 0.055 Uiso 1 1 calc R U . . .
H16I H 0.704063 0.856830 0.252322 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6420(6) 1.0189(8) 0.3148(4) 0.0399(18) Uani 1 1 d . . . . .
H17G H 0.643580 1.027030 0.349133 0.060 Uiso 1 1 calc R U . . .
H17H H 0.594022 1.016139 0.294692 0.060 Uiso 1 1 calc R U . . .
H17I H 0.665008 1.073374 0.304323 0.060 Uiso 1 1 calc R U . . .
C18 C 0.8946(5) 1.1079(7) 0.3871(3) 0.0287(13) Uani 1 1 d . . . . .
H18 H 0.940551 1.096873 0.411183 0.034 Uiso 1 1 calc R U . . .
C19 C 0.8122(6) 1.1667(8) 0.4586(4) 0.038(2) Uani 1 1 d . . . . .
H19D H 0.773668 1.125049 0.441959 0.057 Uiso 1 1 calc R U . . .
H19E H 0.795065 1.221374 0.473283 0.057 Uiso 1 1 calc R U . . .
H19F H 0.845063 1.130010 0.484122 0.057 Uiso 1 1 calc R U . . .
C20 C 0.7896(6) 1.2801(8) 0.3670(4) 0.039(2) Uani 1 1 d . . . . .
H20D H 0.810353 1.306694 0.342753 0.058 Uiso 1 1 calc R U . . .
H20E H 0.772074 1.332687 0.382924 0.058 Uiso 1 1 calc R U . . .
H20F H 0.751687 1.237198 0.350758 0.058 Uiso 1 1 calc R U . . .
C21 C 0.9259(6) 1.2962(7) 0.4446(4) 0.0374(19) Uani 1 1 d . . . . .
H21D H 0.968256 1.259871 0.458883 0.056 Uiso 1 1 calc R U . . .
H21E H 0.912936 1.330914 0.470504 0.056 Uiso 1 1 calc R U . . .
H21F H 0.933496 1.342301 0.420718 0.056 Uiso 1 1 calc R U . . .
C22 C 0.9679(5) 1.0404(8) 0.3128(3) 0.0341(18) Uani 1 1 d . . . . .
H22D H 1.008618 1.030473 0.340732 0.051 Uiso 1 1 calc R U . . .
H22E H 0.982342 1.059230 0.284195 0.051 Uiso 1 1 calc R U . . .
H22F H 0.941474 0.980497 0.305811 0.051 Uiso 1 1 calc R U . . .
C23 C 0.8342(5) 1.1367(8) 0.2749(4) 0.0354(19) Uani 1 1 d . . . . .
H23D H 0.814308 1.071966 0.270366 0.053 Uiso 1 1 calc R U . . .
H23E H 0.845544 1.156449 0.245164 0.053 Uiso 1 1 calc R U . . .
H23F H 0.800989 1.181912 0.281545 0.053 Uiso 1 1 calc R U . . .
C24 C 0.9577(5) 1.2541(7) 0.3292(4) 0.0355(19) Uani 1 1 d . . . . .
H24D H 0.927094 1.305705 0.333560 0.053 Uiso 1 1 calc R U . . .
H24E H 0.969281 1.263957 0.298540 0.053 Uiso 1 1 calc R U . . .
H24F H 0.999884 1.254935 0.356560 0.053 Uiso 1 1 calc R U . . .
C25 C 0.8267(5) 0.9353(7) 0.5270(3) 0.0300(15) Uani 1 1 d . . . . .
C26 C 0.7772(5) 0.9252(7) 0.4824(3) 0.0283(17) Uani 1 1 d . . . . .
H26 H 0.788663 0.896332 0.455605 0.034 Uiso 1 1 calc R U . . .
C27 C 0.7116(5) 0.9571(7) 0.4771(4) 0.0334(18) Uani 1 1 d . . . . .
H27 H 0.678054 0.948417 0.446473 0.040 Uiso 1 1 calc R U . . .
C28 C 0.6922(6) 1.0013(8) 0.5143(4) 0.039(2) Uani 1 1 d . . . . .
C29 C 0.7440(6) 1.0154(9) 0.5584(4) 0.049(3) Uani 1 1 d . . . . .
H29 H 0.733465 1.049692 0.584117 0.059 Uiso 1 1 calc R U . . .
C30 C 0.8091(6) 0.9813(8) 0.5653(4) 0.040(2) Uani 1 1 d . . . . .
H30 H 0.842403 0.988793 0.596100 0.048 Uiso 1 1 calc R U . . .
C31 C 0.6188(6) 1.0320(10) 0.5092(4) 0.054(3) Uani 1 1 d . . . . .
H31D H 0.590041 1.017487 0.476096 0.081 Uiso 1 1 calc R U . . .
H31E H 0.617503 1.101226 0.515243 0.081 Uiso 1 1 calc R U . . .
H31F H 0.601346 0.996945 0.532972 0.081 Uiso 1 1 calc R U . . .
Bi" Bi 0.5788(6) 0.5913(14) 0.5196(4) 0.0242(6) Uani 0.0354(17) 1 d . U P A 2
Bi' Bi 0.58562(2) 0.54203(5) 0.52266(2) 0.02400(14) Uani 0.9646(17) 1 d . U P A
1
S' S 0.55687(17) 0.3119(2) 0.52246(9) 0.0399(7) Uani 1 1 d . . . . .
Si1' Si 0.42189(15) 0.5519(2) 0.62618(10) 0.0322(6) Uani 1 1 d . . . . .
Si2' Si 0.50829(17) 0.7480(2) 0.63848(11) 0.0378(7) Uani 1 1 d . . . . .
Si3' Si 0.79714(16) 0.4058(2) 0.61843(11) 0.0367(7) Uani 1 1 d . . . . .
Si4' Si 0.77958(16) 0.6337(2) 0.60091(10) 0.0323(6) Uani 1 1 d . . . . .
O1' O 0.6305(5) 0.3307(6) 0.5319(3) 0.0547(17) Uani 1 1 d . . . . .
O2' O 0.5256(5) 0.2477(6) 0.4844(3) 0.0571(18) Uani 1 1 d . . . . .
N' N 0.5209(5) 0.4132(6) 0.5152(3) 0.0359(15) Uani 1 1 d . . . . .
C1' C 0.6120(5) 0.5513(7) 0.6058(3) 0.0274(14) Uani 1 1 d . . . . .
C2' C 0.5680(5) 0.5684(7) 0.6351(3) 0.0304(16) Uani 1 1 d . . . . .
C3' C 0.5932(6) 0.5481(8) 0.6853(3) 0.038(2) Uani 1 1 d . . . . .
H3' H 0.563064 0.556191 0.705062 0.045 Uiso 1 1 calc R U . . .
C4' C 0.6596(6) 0.5171(10) 0.7074(4) 0.0466(18) Uani 1 1 d . . . . .
C5' C 0.7020(6) 0.5074(8) 0.6775(3) 0.0336(19) Uani 1 1 d . . . . .
H5' H 0.748430 0.489222 0.692003 0.040 Uiso 1 1 calc R U . . .
C6' C 0.6806(5) 0.5229(7) 0.6274(3) 0.0285(15) Uani 1 1 d . . . . .
C7' C 0.4997(5) 0.6181(8) 0.6166(4) 0.0367(14) Uani 1 1 d . . . . .
H7' H 0.490832 0.621915 0.580423 0.044 Uiso 1 1 calc R U . . .
C8' C 0.4332(6) 0.4185(8) 0.6239(4) 0.043(2) Uani 1 1 d . . . . .
H8'A H 0.441868 0.400857 0.593022 0.065 Uiso 1 1 calc R U . . .
H8'B H 0.391383 0.386243 0.626418 0.065 Uiso 1 1 calc R U . . .
H8'C H 0.472197 0.398435 0.651234 0.065 Uiso 1 1 calc R U . . .
C9' C 0.3434(5) 0.5876(9) 0.5762(4) 0.038(2) Uani 1 1 d . . . . .
H9'A H 0.331666 0.654545 0.581012 0.057 Uiso 1 1 calc R U . . .
H9'B H 0.305010 0.545701 0.577100 0.057 Uiso 1 1 calc R U . . .
H9'C H 0.352698 0.581220 0.544543 0.057 Uiso 1 1 calc R U . . .
C10' C 0.4043(6) 0.5804(9) 0.6855(4) 0.044(2) Uani 1 1 d . . . . .
H10A H 0.443900 0.561623 0.712641 0.066 Uiso 1 1 calc R U . . .
H10B H 0.363567 0.544785 0.687685 0.066 Uiso 1 1 calc R U . . .
H10C H 0.396057 0.649544 0.687294 0.066 Uiso 1 1 calc R U . . .
C11' C 0.4270(6) 0.8145(9) 0.6119(4) 0.050(2) Uani 1 1 d . . . . .
H11A H 0.408077 0.796749 0.577500 0.075 Uiso 1 1 calc R U . . .
H11B H 0.436096 0.883847 0.614442 0.075 Uiso 1 1 calc R U . . .
H11C H 0.393941 0.798119 0.629815 0.075 Uiso 1 1 calc R U . . .
C12' C 0.5309(7) 0.7624(10) 0.7070(4) 0.052(2) Uani 1 1 d . . . . .
H12A H 0.498324 0.725828 0.719545 0.078 Uiso 1 1 calc R U . . .
H12B H 0.528658 0.830588 0.715140 0.078 Uiso 1 1 calc R U . . .
H12C H 0.577551 0.738272 0.721935 0.078 Uiso 1 1 calc R U . . .
C13' C 0.5792(6) 0.8074(9) 0.6208(4) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.622438 0.773935 0.636195 0.074 Uiso 1 1 calc R U . . .
H13B H 0.582875 0.874578 0.631685 0.074 Uiso 1 1 calc R U . . .
H13C H 0.569869 0.805198 0.585231 0.074 Uiso 1 1 calc R U . . .
C14' C 0.6892(4) 0.4978(5) 0.7626(4) 0.0525(18) Uani 1 1 d D . . . .
C15" C 0.6608(10) 0.4043(10) 0.7752(12) 0.054(3) Uani 0.232(11) 1 d D . P B 2
H15A H 0.680584 0.390783 0.810039 0.081 Uiso 0.232(11) 1 calc R U P B 2
H15B H 0.672556 0.352126 0.755926 0.081 Uiso 0.232(11) 1 calc R U P B 2
H15C H 0.610719 0.409163 0.767718 0.081 Uiso 0.232(11) 1 calc R U P B 2
C15' C 0.6324(6) 0.4833(9) 0.7861(5) 0.059(3) Uani 0.768(11) 1 d D . P B 1
H15D H 0.608729 0.544602 0.786728 0.088 Uiso 0.768(11) 1 calc R U P B 1
H15E H 0.651778 0.460040 0.819633 0.088 Uiso 0.768(11) 1 calc R U P B 1
H15F H 0.599565 0.436008 0.767374 0.088 Uiso 0.768(11) 1 calc R U P B 1
C16" C 0.6594(10) 0.5774(13) 0.7860(10) 0.053(3) Uani 0.232(11) 1 d D . P B 2
H16A H 0.683095 0.637878 0.783739 0.080 Uiso 0.232(11) 1 calc R U P B 2
H16B H 0.665194 0.561891 0.820380 0.080 Uiso 0.232(11) 1 calc R U P B 2
H16C H 0.610321 0.584320 0.768981 0.080 Uiso 0.232(11) 1 calc R U P B 2
C16' C 0.7302(6) 0.5858(8) 0.7839(5) 0.055(3) Uani 0.768(11) 1 d D . P B 1
H16D H 0.768112 0.594032 0.769439 0.083 Uiso 0.768(11) 1 calc R U P B 1
H16E H 0.748671 0.578112 0.819373 0.083 Uiso 0.768(11) 1 calc R U P B 1
H16F H 0.700346 0.642572 0.776858 0.083 Uiso 0.768(11) 1 calc R U P B 1
C17" C 0.7656(5) 0.4967(15) 0.7866(13) 0.054(3) Uani 0.232(11) 1 d D . P B 2
H17A H 0.783921 0.562043 0.786946 0.081 Uiso 0.232(11) 1 calc R U P B 2
H17B H 0.787821 0.454206 0.768325 0.081 Uiso 0.232(11) 1 calc R U P B 2
H17C H 0.774864 0.473275 0.820234 0.081 Uiso 0.232(11) 1 calc R U P B 2
C17' C 0.7357(6) 0.4111(7) 0.7722(5) 0.054(3) Uani 0.768(11) 1 d D . P B 1
H17D H 0.709598 0.354230 0.757104 0.081 Uiso 0.768(11) 1 calc R U P B 1
H17E H 0.753771 0.400910 0.807496 0.081 Uiso 0.768(11) 1 calc R U P B 1
H17F H 0.773898 0.421629 0.758207 0.081 Uiso 0.768(11) 1 calc R U P B 1
C18' C 0.7355(5) 0.5110(7) 0.6005(4) 0.0333(13) Uani 1 1 d . . . . .
H18' H 0.709465 0.499294 0.565551 0.040 Uiso 1 1 calc R U . . .
C19' C 0.7572(7) 0.2959(9) 0.6338(5) 0.054(2) Uani 1 1 d . . . . .
H19A H 0.741900 0.307480 0.662831 0.081 Uiso 1 1 calc R U . . .
H19B H 0.790867 0.243447 0.640304 0.081 Uiso 1 1 calc R U . . .
H19C H 0.717717 0.278254 0.606304 0.081 Uiso 1 1 calc R U . . .
C20' C 0.8723(6) 0.4322(8) 0.6729(4) 0.043(2) Uani 1 1 d . . . . .
H20A H 0.896498 0.489434 0.666389 0.064 Uiso 1 1 calc R U . . .
H20B H 0.903784 0.377201 0.679272 0.064 Uiso 1 1 calc R U . . .
H20C H 0.855914 0.443851 0.701530 0.064 Uiso 1 1 calc R U . . .
C21' C 0.8262(6) 0.3763(9) 0.5641(4) 0.047(2) Uani 1 1 d . . . . .
H21A H 0.786568 0.375115 0.534962 0.071 Uiso 1 1 calc R U . . .
H21B H 0.848458 0.313000 0.568639 0.071 Uiso 1 1 calc R U . . .
H21C H 0.859047 0.425024 0.560123 0.071 Uiso 1 1 calc R U . . .
C22' C 0.7187(6) 0.7186(8) 0.5603(4) 0.038(2) Uani 1 1 d . . . . .
H22A H 0.707664 0.695764 0.526521 0.056 Uiso 1 1 calc R U . . .
H22B H 0.739705 0.782484 0.562694 0.056 Uiso 1 1 calc R U . . .
H22C H 0.676443 0.722265 0.570381 0.056 Uiso 1 1 calc R U . . .
C23' C 0.8066(6) 0.6837(8) 0.6643(4) 0.045(2) Uani 1 1 d . . . . .
H23A H 0.765934 0.694776 0.675551 0.067 Uiso 1 1 calc R U . . .
H23B H 0.830863 0.744725 0.664435 0.067 Uiso 1 1 calc R U . . .
H23C H 0.837213 0.637952 0.686199 0.067 Uiso 1 1 calc R U . . .
C24' C 0.8564(6) 0.6243(8) 0.5781(4) 0.042(2) Uani 1 1 d . . . . .
H24A H 0.892095 0.586798 0.601284 0.063 Uiso 1 1 calc R U . . .
H24B H 0.873985 0.688879 0.574855 0.063 Uiso 1 1 calc R U . . .
H24C H 0.843779 0.592314 0.546232 0.063 Uiso 1 1 calc R U . . .
C25' C 0.5477(6) 0.2546(8) 0.5764(4) 0.0365(17) Uani 1 1 d . . . . .
C26' C 0.5824(6) 0.2920(8) 0.6212(4) 0.040(2) Uani 1 1 d . . . . .
H26' H 0.605530 0.351914 0.623562 0.047 Uiso 1 1 calc R U . . .
C27' C 0.5829(6) 0.2401(9) 0.6632(4) 0.043(2) Uani 1 1 d . . . . .
H27' H 0.607549 0.265048 0.694275 0.052 Uiso 1 1 calc R U . . .
C28' C 0.5488(5) 0.1541(8) 0.6609(4) 0.0351(19) Uani 1 1 d . . . . .
C29' C 0.5140(6) 0.1195(9) 0.6153(4) 0.045(2) Uani 1 1 d . . . . .
H29' H 0.490629 0.059663 0.612969 0.054 Uiso 1 1 calc R U . . .
C30' C 0.5120(6) 0.1692(8) 0.5728(4) 0.038(2) Uani 1 1 d . . . . .
H30' H 0.486616 0.144881 0.541857 0.046 Uiso 1 1 calc R U . . .
C31' C 0.5539(6) 0.0960(9) 0.7061(4) 0.049(3) Uani 1 1 d . . . . .
H31A H 0.599528 0.066480 0.717280 0.074 Uiso 1 1 calc R U . . .
H31B H 0.518733 0.045629 0.698752 0.074 Uiso 1 1 calc R U . . .
H31C H 0.546833 0.138137 0.731744 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi Bi 3.5574(7) 3_776 ?
Bi N 2.212(8) 3_776 ?
Bi N 2.189(8) . ?
Bi C1 2.260(9) . ?
S O1 1.454(7) . ?
S O2 1.445(7) . ?
S N 1.581(8) . ?
S C25 1.762(11) . ?
Si1 C7 1.913(10) . ?
Si1 C8 1.866(10) . ?
Si1 C9 1.863(10) . ?
Si1 C10 1.881(10) . ?
Si2 C7 1.904(10) . ?
Si2 C11 1.876(10) . ?
Si2 C12 1.876(10) . ?
Si2 C13 1.862(10) . ?
Si3 C18 1.902(10) . ?
Si3 C19 1.857(11) . ?
Si3 C20 1.860(11) . ?
Si3 C21 1.871(11) . ?
Si4 C18 1.896(10) . ?
Si4 C22 1.847(11) . ?
Si4 C23 1.870(10) . ?
Si4 C24 1.858(11) . ?
C1 C2 1.410(12) . ?
C1 C6 1.413(12) . ?
C2 C3 1.389(13) . ?
C2 C7 1.545(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(13) . ?
C4 C5 1.371(13) . ?
C4 C14 1.556(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(13) . ?
C6 C18 1.512(13) . ?
C7 H7 1.0000 . ?
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 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C14 C15 1.535(14) . ?
C14 C16 1.516(13) . ?
C14 C17 1.530(14) . ?
C15 H15G 0.9800 . ?
C15 H15H 0.9800 . ?
C15 H15I 0.9800 . ?
C16 H16G 0.9800 . ?
C16 H16H 0.9800 . ?
C16 H16I 0.9800 . ?
C17 H17G 0.9800 . ?
C17 H17H 0.9800 . ?
C17 H17I 0.9800 . ?
C18 H18 1.0000 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 C26 1.388(13) . ?
C25 C30 1.398(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(14) . ?
C28 C29 1.406(15) . ?
C28 C31 1.517(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.364(16) . ?
C30 H30 0.9500 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
Bi" S' 2.993(15) 3_666 ?
Bi" N' 2.73(2) . ?
Bi" N' 1.986(15) 3_666 ?
Bi" C1' 2.424(15) . ?
Bi' Bi' 3.5449(8) 3_666 ?
Bi' N' 2.196(9) . ?
Bi' N' 2.214(9) 3_666 ?
Bi' C1' 2.284(9) . ?
S' O1' 1.466(9) . ?
S' O2' 1.410(9) . ?
S' N' 1.572(9) . ?
S' C25' 1.792(11) . ?
Si1' C7' 1.913(11) . ?
Si1' C8' 1.873(12) . ?
Si1' C9' 1.877(11) . ?
Si1' C10' 1.872(10) . ?
Si2' C7' 1.903(12) . ?
Si2' C11' 1.855(13) . ?
Si2' C12' 1.890(11) . ?
Si2' C13' 1.851(12) . ?
Si3' C18' 1.898(11) . ?
Si3' C19' 1.840(13) . ?
Si3' C20' 1.880(11) . ?
Si3' C21' 1.857(12) . ?
Si4' C18' 1.924(11) . ?
Si4' C22' 1.857(11) . ?
Si4' C23' 1.871(11) . ?
Si4' C24' 1.860(11) . ?
C1' C2' 1.408(13) . ?
C1' C6' 1.410(14) . ?
C2' C3' 1.407(13) . ?
C2' C7' 1.506(15) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.385(15) . ?
C4' C5' 1.383(15) . ?
C4' C14' 1.543(14) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.387(13) . ?
C6' C18' 1.534(14) . ?
C7' H7' 1.0000 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' H10A 0.9800 . ?
C10' H10B 0.9800 . ?
C10' H10C 0.9800 . ?
C11' H11A 0.9800 . ?
C11' H11B 0.9800 . ?
C11' H11C 0.9800 . ?
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' C15" 1.507(8) . ?
C14' C15' 1.507(8) . ?
C14' C16" 1.507(8) . ?
C14' C16' 1.507(8) . ?
C14' C17" 1.507(8) . ?
C14' C17' 1.507(8) . ?
C15" H15A 0.9800 . ?
C15" H15B 0.9800 . ?
C15" H15C 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16" H16A 0.9800 . ?
C16" H16B 0.9800 . ?
C16" H16C 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17" H17A 0.9800 . ?
C17" H17B 0.9800 . ?
C17" H17C 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18' 1.0000 . ?
C19' H19A 0.9800 . ?
C19' H19B 0.9800 . ?
C19' H19C 0.9800 . ?
C20' H20A 0.9800 . ?
C20' H20B 0.9800 . ?
C20' H20C 0.9800 . ?
C21' H21A 0.9800 . ?
C21' H21B 0.9800 . ?
C21' H21C 0.9800 . ?
C22' H22A 0.9800 . ?
C22' H22B 0.9800 . ?
C22' H22C 0.9800 . ?
C23' H23A 0.9800 . ?
C23' H23B 0.9800 . ?
C23' H23C 0.9800 . ?
C24' H24A 0.9800 . ?
C24' H24B 0.9800 . ?
C24' H24C 0.9800 . ?
C25' C26' 1.374(14) . ?
C25' C30' 1.380(15) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.398(14) . ?
C27' H27' 0.9500 . ?
C27' C28' 1.375(16) . ?
C28' C29' 1.378(15) . ?
C28' C31' 1.501(14) . ?
C29' H29' 0.9500 . ?
C29' C30' 1.388(14) . ?
C30' H30' 0.9500 . ?
C31' H31A 0.9800 . ?
C31' H31B 0.9800 . ?
C31' H31C 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
N Bi Bi 36.3(2) . 3_776 ?
N Bi Bi 35.9(2) 3_776 3_776 ?
N Bi N 72.1(3) . 3_776 ?
N Bi C1 97.0(3) . . ?
N Bi C1 110.3(3) 3_776 . ?
C1 Bi Bi 106.9(2) . 3_776 ?
O1 S N 105.5(4) . . ?
O1 S C25 107.3(4) . . ?
O2 S O1 117.1(4) . . ?
O2 S N 112.3(4) . . ?
O2 S C25 104.6(4) . . ?
N S C25 110.0(5) . . ?
C8 Si1 C7 114.9(4) . . ?
C8 Si1 C10 105.0(5) . . ?
C9 Si1 C7 105.1(5) . . ?
C9 Si1 C8 107.7(5) . . ?
C9 Si1 C10 110.7(5) . . ?
C10 Si1 C7 113.3(4) . . ?
C11 Si2 C7 111.7(4) . . ?
C12 Si2 C7 110.8(5) . . ?
C12 Si2 C11 110.3(5) . . ?
C13 Si2 C7 109.7(4) . . ?
C13 Si2 C11 106.6(5) . . ?
C13 Si2 C12 107.5(5) . . ?
C19 Si3 C18 110.8(5) . . ?
C19 Si3 C20 106.3(5) . . ?
C19 Si3 C21 109.4(5) . . ?
C20 Si3 C18 113.6(5) . . ?
C20 Si3 C21 108.1(5) . . ?
C21 Si3 C18 108.4(5) . . ?
C22 Si4 C18 110.0(4) . . ?
C22 Si4 C23 104.7(5) . . ?
C22 Si4 C24 109.5(5) . . ?
C23 Si4 C18 111.6(5) . . ?
C24 Si4 C18 112.3(5) . . ?
C24 Si4 C23 108.4(5) . . ?
Bi N Bi 107.9(3) . 3_776 ?
S N Bi 138.5(5) . 3_776 ?
S N Bi 113.4(4) . . ?
C2 C1 Bi 112.9(6) . . ?
C2 C1 C6 119.3(8) . . ?
C6 C1 Bi 127.1(6) . . ?
C1 C2 C7 123.8(8) . . ?
C3 C2 C1 119.7(8) . . ?
C3 C2 C7 116.5(8) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(9) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C14 119.8(8) . . ?
C5 C4 C3 119.3(9) . . ?
C5 C4 C14 120.8(8) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(9) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C18 124.4(8) . . ?
C5 C6 C1 118.6(8) . . ?
C5 C6 C18 116.4(8) . . ?
Si1 C7 H7 105.4 . . ?
Si2 C7 Si1 114.4(5) . . ?
Si2 C7 H7 105.4 . . ?
C2 C7 Si1 116.2(7) . . ?
C2 C7 Si2 109.0(6) . . ?
C2 C7 H7 105.4 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10D 109.5 . . ?
Si1 C10 H10E 109.5 . . ?
Si1 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
Si2 C11 H11D 109.5 . . ?
Si2 C11 H11E 109.5 . . ?
Si2 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
Si2 C12 H12D 109.5 . . ?
Si2 C12 H12E 109.5 . . ?
Si2 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
Si2 C13 H13D 109.5 . . ?
Si2 C13 H13E 109.5 . . ?
Si2 C13 H13F 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
C15 C14 C4 111.1(8) . . ?
C16 C14 C4 107.9(8) . . ?
C16 C14 C15 109.9(8) . . ?
C16 C14 C17 109.4(9) . . ?
C17 C14 C4 110.9(8) . . ?
C17 C14 C15 107.6(9) . . ?
C14 C15 H15G 109.5 . . ?
C14 C15 H15H 109.5 . . ?
C14 C15 H15I 109.5 . . ?
H15G C15 H15H 109.5 . . ?
H15G C15 H15I 109.5 . . ?
H15H C15 H15I 109.5 . . ?
C14 C16 H16G 109.5 . . ?
C14 C16 H16H 109.5 . . ?
C14 C16 H16I 109.5 . . ?
H16G C16 H16H 109.5 . . ?
H16G C16 H16I 109.5 . . ?
H16H C16 H16I 109.5 . . ?
C14 C17 H17G 109.5 . . ?
C14 C17 H17H 109.5 . . ?
C14 C17 H17I 109.5 . . ?
H17G C17 H17H 109.5 . . ?
H17G C17 H17I 109.5 . . ?
H17H C17 H17I 109.5 . . ?
Si3 C18 H18 104.9 . . ?
Si4 C18 Si3 114.7(5) . . ?
Si4 C18 H18 104.9 . . ?
C6 C18 Si3 116.5(7) . . ?
C6 C18 Si4 109.7(6) . . ?
C6 C18 H18 104.9 . . ?
Si3 C19 H19D 109.5 . . ?
Si3 C19 H19E 109.5 . . ?
Si3 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
Si3 C20 H20D 109.5 . . ?
Si3 C20 H20E 109.5 . . ?
Si3 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
Si3 C21 H21D 109.5 . . ?
Si3 C21 H21E 109.5 . . ?
Si3 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
Si4 C22 H22D 109.5 . . ?
Si4 C22 H22E 109.5 . . ?
Si4 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
Si4 C23 H23D 109.5 . . ?
Si4 C23 H23E 109.5 . . ?
Si4 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
Si4 C24 H24D 109.5 . . ?
Si4 C24 H24E 109.5 . . ?
Si4 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C26 C25 S 121.1(8) . . ?
C26 C25 C30 119.0(10) . . ?
C30 C25 S 119.9(8) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(9) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 118.6 . . ?
C26 C27 C28 122.8(10) . . ?
C28 C27 H27 118.6 . . ?
C27 C28 C29 116.6(11) . . ?
C27 C28 C31 122.7(10) . . ?
C29 C28 C31 120.7(10) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.9(11) . . ?
C30 C29 H29 119.1 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0(10) . . ?
C29 C30 H30 120.0 . . ?
C28 C31 H31D 109.5 . . ?
C28 C31 H31E 109.5 . . ?
C28 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
N' Bi" S' 28.7(4) 3_666 3_666 ?
N' Bi" S' 93.1(4) . 3_666 ?
N' Bi" N' 65.4(6) 3_666 . ?
N' Bi" C1' 116.7(6) 3_666 . ?
C1' Bi" S' 117.9(5) . 3_666 ?
C1' Bi" N' 80.2(6) . . ?
N' Bi' Bi' 36.3(2) 3_666 3_666 ?
N' Bi' Bi' 36.7(2) . 3_666 ?
N' Bi' N' 73.0(4) . 3_666 ?
N' Bi' C1' 113.5(3) 3_666 . ?
N' Bi' C1' 95.9(3) . . ?
C1' Bi' Bi' 108.2(2) . 3_666 ?
O1' S' Bi" 140.2(5) . 3_666 ?
O1' S' N' 106.0(5) . . ?
O1' S' C25' 105.8(5) . . ?
O2' S' Bi" 79.3(5) . 3_666 ?
O2' S' O1' 117.8(6) . . ?
O2' S' N' 112.0(5) . . ?
O2' S' C25' 104.3(5) . . ?
N' S' Bi" 37.3(5) . 3_666 ?
N' S' C25' 110.7(5) . . ?
C25' S' Bi" 103.7(4) . 3_666 ?
C8' Si1' C7' 111.0(5) . . ?
C8' Si1' C9' 108.8(5) . . ?
C9' Si1' C7' 108.7(5) . . ?
C10' Si1' C7' 114.0(5) . . ?
C10' Si1' C8' 107.3(5) . . ?
C10' Si1' C9' 107.0(5) . . ?
C11' Si2' C7' 110.6(5) . . ?
C11' Si2' C12' 107.2(6) . . ?
C12' Si2' C7' 114.3(5) . . ?
C13' Si2' C7' 109.9(5) . . ?
C13' Si2' C11' 109.7(6) . . ?
C13' Si2' C12' 104.9(6) . . ?
C19' Si3' C18' 113.8(5) . . ?
C19' Si3' C20' 105.9(5) . . ?
C19' Si3' C21' 106.3(6) . . ?
C20' Si3' C18' 113.0(5) . . ?
C21' Si3' C18' 106.7(5) . . ?
C21' Si3' C20' 111.0(5) . . ?
C22' Si4' C18' 109.5(5) . . ?
C22' Si4' C23' 109.1(5) . . ?
C22' Si4' C24' 107.6(5) . . ?
C23' Si4' C18' 110.1(5) . . ?
C24' Si4' C18' 111.8(5) . . ?
C24' Si4' C23' 108.7(5) . . ?
Bi" N' Bi" 114.6(6) 3_666 . ?
Bi' N' Bi' 107.0(4) . 3_666 ?
S' N' Bi" 129.0(6) . . ?
S' N' Bi" 114.0(7) . 3_666 ?
S' N' Bi' 132.0(5) . 3_666 ?
S' N' Bi' 118.4(5) . . ?
C2' C1' Bi" 121.7(8) . . ?
C2' C1' Bi' 128.8(7) . . ?
C2' C1' C6' 120.2(8) . . ?
C6' C1' Bi" 117.6(7) . . ?
C6' C1' Bi' 110.4(6) . . ?
C1' C2' C7' 123.2(8) . . ?
C3' C2' C1' 117.7(9) . . ?
C3' C2' C7' 118.6(9) . . ?
C2' C3' H3' 118.3 . . ?
C4' C3' C2' 123.4(10) . . ?
C4' C3' H3' 118.3 . . ?
C3' C4' C14' 124.4(9) . . ?
C5' C4' C3' 116.5(9) . . ?
C5' C4' C14' 119.0(9) . . ?
C4' C5' H5' 118.1 . . ?
C4' C5' C6' 123.8(10) . . ?
C6' C5' H5' 118.1 . . ?
C1' C6' C18' 125.4(8) . . ?
C5' C6' C1' 118.3(9) . . ?
C5' C6' C18' 116.2(9) . . ?
Si1' C7' H7' 105.2 . . ?
Si2' C7' Si1' 114.4(5) . . ?
Si2' C7' H7' 105.2 . . ?
C2' C7' Si1' 116.5(8) . . ?
C2' C7' Si2' 109.4(7) . . ?
C2' C7' H7' 105.2 . . ?
Si1' C8' H8'A 109.5 . . ?
Si1' C8' H8'B 109.5 . . ?
Si1' C8' H8'C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
Si1' C9' H9'A 109.5 . . ?
Si1' C9' H9'B 109.5 . . ?
Si1' C9' H9'C 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
Si1' C10' H10A 109.5 . . ?
Si1' C10' H10B 109.5 . . ?
Si1' C10' H10C 109.5 . . ?
H10A C10' H10B 109.5 . . ?
H10A C10' H10C 109.5 . . ?
H10B C10' H10C 109.5 . . ?
Si2' C11' H11A 109.5 . . ?
Si2' C11' H11B 109.5 . . ?
Si2' C11' H11C 109.5 . . ?
H11A C11' H11B 109.5 . . ?
H11A C11' H11C 109.5 . . ?
H11B C11' H11C 109.5 . . ?
Si2' C12' H12A 109.5 . . ?
Si2' C12' H12B 109.5 . . ?
Si2' C12' H12C 109.5 . . ?
H12A C12' H12B 109.5 . . ?
H12A C12' H12C 109.5 . . ?
H12B C12' H12C 109.5 . . ?
Si2' C13' H13A 109.5 . . ?
Si2' C13' H13B 109.5 . . ?
Si2' C13' H13C 109.5 . . ?
H13A C13' H13B 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C15" C14' C4' 109.2(15) . . ?
C15" C14' C16" 107.3(9) . . ?
C15" C14' C17" 107.4(9) . . ?
C15' C14' C4' 110.7(8) . . ?
C15' C14' C16' 109.4(5) . . ?
C15' C14' C17' 109.4(5) . . ?
C16" C14' C4' 103.6(13) . . ?
C16' C14' C4' 106.4(9) . . ?
C16' C14' C17' 109.4(5) . . ?
C17" C14' C4' 121.2(17) . . ?
C17" C14' C16" 107.3(9) . . ?
C17' C14' C4' 111.5(9) . . ?
C14' C15" H15A 109.5 . . ?
C14' C15" H15B 109.5 . . ?
C14' C15" H15C 109.5 . . ?
H15A C15" H15B 109.5 . . ?
H15A C15" H15C 109.5 . . ?
H15B C15" H15C 109.5 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14' C16" H16A 109.5 . . ?
C14' C16" H16B 109.5 . . ?
C14' C16" H16C 109.5 . . ?
H16A C16" H16B 109.5 . . ?
H16A C16" H16C 109.5 . . ?
H16B C16" H16C 109.5 . . ?
C14' C16' H16D 109.5 . . ?
C14' C16' H16E 109.5 . . ?
C14' C16' H16F 109.5 . . ?
H16D C16' H16E 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C14' C17" H17A 109.5 . . ?
C14' C17" H17B 109.5 . . ?
C14' C17" H17C 109.5 . . ?
H17A C17" H17B 109.5 . . ?
H17A C17" H17C 109.5 . . ?
H17B C17" H17C 109.5 . . ?
C14' C17' H17D 109.5 . . ?
C14' C17' H17E 109.5 . . ?
C14' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
Si3' C18' Si4' 114.3(5) . . ?
Si3' C18' H18' 105.3 . . ?
Si4' C18' H18' 105.3 . . ?
C6' C18' Si3' 117.7(7) . . ?
C6' C18' Si4' 107.7(7) . . ?
C6' C18' H18' 105.3 . . ?
Si3' C19' H19A 109.5 . . ?
Si3' C19' H19B 109.5 . . ?
Si3' C19' H19C 109.5 . . ?
H19A C19' H19B 109.5 . . ?
H19A C19' H19C 109.5 . . ?
H19B C19' H19C 109.5 . . ?
Si3' C20' H20A 109.5 . . ?
Si3' C20' H20B 109.5 . . ?
Si3' C20' H20C 109.5 . . ?
H20A C20' H20B 109.5 . . ?
H20A C20' H20C 109.5 . . ?
H20B C20' H20C 109.5 . . ?
Si3' C21' H21A 109.5 . . ?
Si3' C21' H21B 109.5 . . ?
Si3' C21' H21C 109.5 . . ?
H21A C21' H21B 109.5 . . ?
H21A C21' H21C 109.5 . . ?
H21B C21' H21C 109.5 . . ?
Si4' C22' H22A 109.5 . . ?
Si4' C22' H22B 109.5 . . ?
Si4' C22' H22C 109.5 . . ?
H22A C22' H22B 109.5 . . ?
H22A C22' H22C 109.5 . . ?
H22B C22' H22C 109.5 . . ?
Si4' C23' H23A 109.5 . . ?
Si4' C23' H23B 109.5 . . ?
Si4' C23' H23C 109.5 . . ?
H23A C23' H23B 109.5 . . ?
H23A C23' H23C 109.5 . . ?
H23B C23' H23C 109.5 . . ?
Si4' C24' H24A 109.5 . . ?
Si4' C24' H24B 109.5 . . ?
Si4' C24' H24C 109.5 . . ?
H24A C24' H24B 109.5 . . ?
H24A C24' H24C 109.5 . . ?
H24B C24' H24C 109.5 . . ?
C26' C25' S' 118.8(9) . . ?
C26' C25' C30' 120.9(10) . . ?
C30' C25' S' 120.0(8) . . ?
C25' C26' H26' 120.6 . . ?
C25' C26' C27' 118.8(11) . . ?
C27' C26' H26' 120.6 . . ?
C26' C27' H27' 119.1 . . ?
C28' C27' C26' 121.8(11) . . ?
C28' C27' H27' 119.1 . . ?
C27' C28' C29' 117.8(10) . . ?
C27' C28' C31' 121.0(10) . . ?
C29' C28' C31' 121.0(11) . . ?
C28' C29' H29' 119.0 . . ?
C28' C29' C30' 122.1(11) . . ?
C30' C29' H29' 119.0 . . ?
C25' C30' C29' 118.7(10) . . ?
C25' C30' H30' 120.7 . . ?
C29' C30' H30' 120.7 . . ?
C28' C31' H31A 109.5 . . ?
C28' C31' H31B 109.5 . . ?
C28' C31' H31C 109.5 . . ?
H31A C31' H31B 109.5 . . ?
H31A C31' H31C 109.5 . . ?
H31B C31' H31C 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
Bi C1 C2 C3 168.0(6) . . . . ?
Bi C1 C2 C7 -15.0(10) . . . . ?
Bi C1 C6 C5 -164.6(6) . . . . ?
Bi C1 C6 C18 24.8(12) . . . . ?
S C25 C26 C27 174.0(8) . . . . ?
S C25 C30 C29 -176.4(9) . . . . ?
O1 S N Bi -0.6(5) . . . . ?
O1 S N Bi -174.4(6) . . . 3_776 ?
O1 S C25 C26 -28.2(9) . . . . ?
O1 S C25 C30 148.2(8) . . . . ?
O2 S N Bi 128.0(5) . . . . ?
O2 S N Bi -45.8(9) . . . 3_776 ?
O2 S C25 C26 -153.1(8) . . . . ?
O2 S C25 C30 23.2(9) . . . . ?
N S C25 C26 86.1(9) . . . . ?
N S C25 C30 -97.6(9) . . . . ?
C1 C2 C3 C4 -1.2(13) . . . . ?
C1 C2 C7 Si1 141.1(8) . . . . ?
C1 C2 C7 Si2 -87.8(9) . . . . ?
C1 C6 C18 Si3 -131.1(8) . . . . ?
C1 C6 C18 Si4 96.4(9) . . . . ?
C2 C1 C6 C5 5.0(12) . . . . ?
C2 C1 C6 C18 -165.6(8) . . . . ?
C2 C3 C4 C5 3.3(13) . . . . ?
C2 C3 C4 C14 179.4(8) . . . . ?
C3 C2 C7 Si1 -41.8(10) . . . . ?
C3 C2 C7 Si2 89.2(8) . . . . ?
C3 C4 C5 C6 -1.2(13) . . . . ?
C3 C4 C14 C15 37.5(12) . . . . ?
C3 C4 C14 C16 -83.1(11) . . . . ?
C3 C4 C14 C17 157.1(9) . . . . ?
C4 C5 C6 C1 -3.0(13) . . . . ?
C4 C5 C6 C18 168.4(8) . . . . ?
C5 C4 C14 C15 -146.5(9) . . . . ?
C5 C4 C14 C16 93.0(11) . . . . ?
C5 C4 C14 C17 -26.8(12) . . . . ?
C5 C6 C18 Si3 58.1(10) . . . . ?
C5 C6 C18 Si4 -74.4(9) . . . . ?
C6 C1 C2 C3 -3.0(12) . . . . ?
C6 C1 C2 C7 173.9(8) . . . . ?
C7 C2 C3 C4 -178.4(8) . . . . ?
C14 C4 C5 C6 -177.3(8) . . . . ?
C22 Si4 C18 Si3 168.0(5) . . . . ?
C22 Si4 C18 C6 -58.6(8) . . . . ?
C23 Si4 C18 Si3 -76.2(6) . . . . ?
C23 Si4 C18 C6 57.2(8) . . . . ?
C24 Si4 C18 Si3 45.8(7) . . . . ?
C24 Si4 C18 C6 179.2(7) . . . . ?
C25 S N Bi 70.2(8) . . . 3_776 ?
C25 S N Bi -116.0(5) . . . . ?
C25 C26 C27 C28 1.3(15) . . . . ?
C26 C25 C30 C29 0.0(16) . . . . ?
C26 C27 C28 C29 2.0(16) . . . . ?
C26 C27 C28 C31 -176.8(11) . . . . ?
C27 C28 C29 C30 -4.4(18) . . . . ?
C28 C29 C30 C25 3.5(19) . . . . ?
C30 C25 C26 C27 -2.4(14) . . . . ?
C31 C28 C29 C30 174.4(12) . . . . ?
Bi" S' N' Bi" -161.1(8) 3_666 . . . ?
Bi" S' C25' C26' -107.6(9) 3_666 . . . ?
Bi" S' C25' C30' 78.7(10) 3_666 . . . ?
Bi" C1' C2' C3' -176.3(9) . . . . ?
Bi" C1' C2' C7' -4.1(14) . . . . ?
Bi" C1' C6' C5' 174.8(9) . . . . ?
Bi" C1' C6' C18' -2.8(14) . . . . ?
Bi' C1' C2' C3' 165.1(8) . . . . ?
Bi' C1' C2' C7' -22.7(15) . . . . ?
Bi' C1' C6' C5' -168.6(7) . . . . ?
Bi' C1' C6' C18' 13.8(12) . . . . ?
S' C25' C26' C27' -171.4(9) . . . . ?
S' C25' C30' C29' 171.0(9) . . . . ?
O1' S' N' Bi" 160.3(6) . . . 3_666 ?
O1' S' N' Bi" -0.8(7) . . . . ?
O1' S' N' Bi' -1.7(6) . . . . ?
O1' S' N' Bi' 157.2(6) . . . 3_666 ?
O1' S' C25' C26' 45.3(10) . . . . ?
O1' S' C25' C30' -128.4(9) . . . . ?
O2' S' N' Bi" -130.5(6) . . . . ?
O2' S' N' Bi" 30.5(8) . . . 3_666 ?
O2' S' N' Bi' 27.4(8) . . . 3_666 ?
O2' S' N' Bi' -131.4(5) . . . . ?
O2' S' C25' C26' 170.1(9) . . . . ?
O2' S' C25' C30' -3.6(11) . . . . ?
N' S' C25' C26' -69.2(10) . . . . ?
N' S' C25' C30' 117.1(9) . . . . ?
C1' C2' C3' C4' 3.3(17) . . . . ?
C1' C2' C7' Si1' 126.8(9) . . . . ?
C1' C2' C7' Si2' -101.6(10) . . . . ?
C1' C6' C18' Si3' -140.6(9) . . . . ?
C1' C6' C18' Si4' 88.4(10) . . . . ?
C2' C1' C6' C5' 3.5(14) . . . . ?
C2' C1' C6' C18' -174.0(9) . . . . ?
C2' C3' C4' C5' 0.8(18) . . . . ?
C2' C3' C4' C14' 177.7(10) . . . . ?
C3' C2' C7' Si1' -61.0(12) . . . . ?
C3' C2' C7' Si2' 70.5(11) . . . . ?
C3' C4' C5' C6' -3.0(18) . . . . ?
C3' C4' C14' C15" 75.3(15) . . . . ?
C3' C4' C14' C15' 19.7(14) . . . . ?
C3' C4' C14' C16" -38.9(15) . . . . ?
C3' C4' C14' C16' -99.1(12) . . . . ?
C3' C4' C14' C17" -159.3(13) . . . . ?
C3' C4' C14' C17' 141.8(11) . . . . ?
C4' C5' C6' C1' 0.9(16) . . . . ?
C4' C5' C6' C18' 178.6(10) . . . . ?
C5' C4' C14' C15" -107.9(13) . . . . ?
C5' C4' C14' C15' -163.4(10) . . . . ?
C5' C4' C14' C16" 138.0(13) . . . . ?
C5' C4' C14' C16' 77.8(12) . . . . ?
C5' C4' C14' C17" 17.6(16) . . . . ?
C5' C4' C14' C17' -41.4(13) . . . . ?
C5' C6' C18' Si3' 41.8(12) . . . . ?
C5' C6' C18' Si4' -89.2(9) . . . . ?
C6' C1' C2' C3' -5.4(15) . . . . ?
C6' C1' C2' C7' 166.8(9) . . . . ?
C7' C2' C3' C4' -169.3(11) . . . . ?
C14' C4' C5' C6' 179.9(9) . . . . ?
C19' Si3' C18' Si4' 164.6(6) . . . . ?
C19' Si3' C18' C6' 36.7(10) . . . . ?
C20' Si3' C18' Si4' 43.8(7) . . . . ?
C20' Si3' C18' C6' -84.2(9) . . . . ?
C21' Si3' C18' Si4' -78.5(7) . . . . ?
C21' Si3' C18' C6' 153.6(8) . . . . ?
C25' S' N' Bi" 113.5(7) . . . . ?
C25' S' N' Bi" -85.4(7) . . . 3_666 ?
C25' S' N' Bi' 112.7(6) . . . . ?
C25' S' N' Bi' -88.5(7) . . . 3_666 ?
C25' C26' C27' C28' -1.2(18) . . . . ?
C26' C25' C30' C29' -2.6(17) . . . . ?
C26' C27' C28' C29' 0.5(17) . . . . ?
C26' C27' C28' C31' 175.7(11) . . . . ?
C27' C28' C29' C30' -0.9(17) . . . . ?
C28' C29' C30' C25' 1.9(17) . . . . ?
C30' C25' C26' C27' 2.3(17) . . . . ?
C31' C28' C29' C30' -176.0(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 2440174'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-08-05 downloaded from the CCDC.
;
_audit_creation_date             2024-07-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        MB037
_chemical_formula_moiety         'C62 H123 N O Sb2 Si8'
_chemical_formula_sum            'C62 H123 N O Sb2 Si8'
_chemical_formula_weight         1366.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.8015(6)
_cell_length_b                   12.3747(4)
_cell_length_c                   34.4746(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.9310(10)
_cell_angle_gamma                90
_cell_volume                     7456.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9774
_cell_measurement_temperature    103.00
_cell_measurement_theta_max      27.613
_cell_measurement_theta_min      2.412
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1005 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.9053.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            206446
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.040
_diffrn_ambient_temperature      103.00
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16800
_reflns_number_total             18010
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.312
_refine_diff_density_min         -1.734
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.316
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         18010
_refine_ls_number_restraints     539
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+42.5292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1364
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55S-C49 = C56S-C55S
 1.5 with sigma of 0.01
 C60-C59
 1.5 with sigma of 0.01
 O1-C60
 1.42 with sigma of 0.01
 C55-C49 = C55S-C49 = C50-C49 = C50S-C49 = C54-C49 = C54S-C49 = C56-C55 = C54S-
 C53S = C53S-C52S = C58-C51 = C58S-C56S = C51S-C50S = C51-C50 = C54-C53
 1.5 with sigma of 0.01
 N1-C49 \\sim N1S-C49
 with sigma of 0.001
 Sb2-N1 \\sim Sb2S-N1S \\sim Sb1-N1 \\sim Sb1S-N1S
 with sigma of 0.001
 Sb2-Sb1 \\sim Sb2S-Sb1S
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C14 \\sim C15 \\sim C15S \\sim C16 \\sim C16S \\sim C17 \\sim C17S: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C49 \\sim C50 \\sim C50S \\sim C51 \\sim C51S \\sim C52 \\sim C52S \\sim C53
\\sim C54 \\sim C54S \\sim C55 \\sim C55S \\sim C56 \\sim C56S \\sim C57 \\sim
C57S \\sim C58 \\sim C58S \\sim C53S: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
N1 \\sim N1S: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Sb1 \\sim Sb1S \\sim Sb2S \\sim Sb2: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
C40 \\sim C39 \\sim C44 \\sim C39S \\sim C41 \\sim C38S \\sim C38 \\sim C41S
\\sim C40S: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
N1 \\sim N1S \\sim C49 \\sim C55 \\sim C54S \\sim C54 \\sim C55S \\sim C50
\\sim C50S: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
4. Rigid body (RIGU) restrains
 C62, C61, O1, C60, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C32S)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33S)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C34S)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Sof(C35S)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36S)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=Sof(C37S)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(2)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(2)
 Sof(Sb1S)=Sof(Sb2S)=Sof(N1S)=1-FVAR(3)
 Sof(Sb1)=Sof(Sb2)=Sof(N1)=FVAR(3)
 Sof(C50S)=Sof(H50C)=Sof(H50D)=Sof(C51S)=Sof(H51S)=Sof(C52S)=Sof(H52C)=
 Sof(H52D)=Sof(C54S)=Sof(H54C)=Sof(H54D)=Sof(C55S)=Sof(H55C)=Sof(H55D)=
 Sof(C56S)=Sof(H56S)=Sof(C57S)=Sof(H57C)=Sof(H57D)=Sof(C58S)=Sof(H58C)=
 Sof(H58D)=Sof(C53S)=Sof(H53S)=1-FVAR(4)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=
 Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=
 FVAR(4)
 Sof(C38S)=Sof(C39S)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40S)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=Sof(C41S)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(5)
 Sof(C38)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=
 Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(5)
 Sof(C15S)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16S)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17S)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(6)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(6)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C18(H18), C31(H31), C42(H42), C51(H51), C51S(H51S), C53(H53),
 C56(H56), C56S(H56S), C53S(H53S)
6.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C50S(H50C,H50D), C52(H52A,H52B), C52S(H52C,H52D), C54(H54A,
 H54B), C54S(H54C,H54D), C55(H55A,H55B), C55S(H55C,H55D), C57(H57A,H57B),
 C57S(H57C,H57D), C58(H58A,H58B), C58S(H58C,H58D), C60(H60A,H60B), C61(H61A,
 H61B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C27(H27), C29(H29)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C15S(H15D,H15E,
 H15F), C16(H16A,H16B,H16C), C16S(H16D,H16E,H16F), C17(H17A,H17B,H17C),
 C17S(H17D,H17E,H17F), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C32(H32A,
 H32B,H32C), C32S(H32D,H32E,H32F), C33(H33A,H33B,H33C), C33S(H33D,H33E,H33F),
 C34(H34A,H34B,H34C), C34S(H34D,H34E,H34F), C35(H35A,H35B,H35C), C35S(H35D,H35E,
 H35F), C36(H36A,H36B,H36C), C36S(H36D,H36E,H36F), C37(H37A,H37B,H37C),
 C37S(H37D,H37E,H37F), C39(H39A,H39B,H39C), C39S(H39D,H39E,H39F), C40(H40A,H40B,
 H40C), C40S(H40D,H40E,H40F), C41(H41A,H41B,H41C), C41S(H41D,H41E,H41F),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C59(H59A,H59B,H59C), C62(H62A,
 H62B,H62C)
;
_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
Sb1 Sb 0.35521(14) 0.7094(3) 0.64271(11) 0.0156(3) Uani 0.696(9) 1 d D U P A 1
Sb1S Sb 0.3474(4) 0.7155(8) 0.6379(3) 0.0154(5) Uani 0.304(9) 1 d D U P A 2
Sb2 Sb 0.19806(12) 0.6425(2) 0.62259(7) 0.0165(3) Uani 0.696(9) 1 d D U P A 1
Sb2S Sb 0.1973(3) 0.6220(4) 0.62844(15) 0.0197(5) Uani 0.304(9) 1 d D U P A 2
Si1 Si 0.58169(8) 0.80439(13) 0.66583(5) 0.0308(3) Uani 1 1 d . . . . .
Si2 Si 0.54404(9) 0.85347(12) 0.57233(5) 0.0342(3) Uani 1 1 d . . . . .
Si3 Si 0.38477(8) 0.35587(12) 0.66571(4) 0.0275(3) Uani 1 1 d . . . . .
Si4 Si 0.30587(8) 0.35291(10) 0.57275(4) 0.0234(3) Uani 1 1 d . . . . .
Si5 Si 0.25957(8) 0.73068(14) 0.75555(4) 0.0313(3) Uani 1 1 d . . . . .
Si6 Si 0.24582(8) 0.96143(12) 0.71032(4) 0.0286(3) Uani 1 1 d . . . . .
Si7 Si -0.02375(8) 0.50001(12) 0.61834(4) 0.0298(3) Uani 1 1 d . . . . .
Si8 Si -0.06132(7) 0.71842(14) 0.56727(4) 0.0300(3) Uani 1 1 d . . . . .
N1 N 0.2605(2) 0.7664(5) 0.60376(15) 0.0321(7) Uani 0.696(9) 1 d D U P A 1
N1S N 0.2481(4) 0.7312(10) 0.5959(3) 0.0330(7) Uani 0.304(9) 1 d D U P A 2
C1 C 0.4312(2) 0.6105(3) 0.61436(12) 0.0155(8) Uani 1 1 d . . . . .
C2 C 0.5003(2) 0.6621(3) 0.60921(12) 0.0161(8) Uani 1 1 d . . . . .
C3 C 0.5586(3) 0.6006(4) 0.59865(14) 0.0208(9) Uani 1 1 d . . . . .
H3 H 0.603969 0.636096 0.594819 0.025 Uiso 1 1 calc R U . . .
C4 C 0.5531(3) 0.4888(4) 0.59345(16) 0.0248(10) Uani 1 1 d . . . . .
C5 C 0.4858(3) 0.4398(4) 0.59887(16) 0.0258(10) Uani 1 1 d . . . . .
H5 H 0.480749 0.363838 0.595448 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4247(2) 0.4979(4) 0.60922(13) 0.0185(8) Uani 1 1 d . . . . .
C7 C 0.5163(2) 0.7822(4) 0.61623(14) 0.0208(9) Uani 1 1 d . . . . .
H7 H 0.466071 0.814535 0.618994 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5398(3) 0.7421(5) 0.70648(16) 0.0375(13) Uani 1 1 d . . . . .
H8A H 0.492644 0.780217 0.708849 0.056 Uiso 1 1 calc R U . . .
H8B H 0.576614 0.747730 0.731440 0.056 Uiso 1 1 calc R U . . .
H8C H 0.528322 0.665846 0.700415 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5922(5) 0.9534(6) 0.6756(3) 0.071(2) Uani 1 1 d . . . . .
H9A H 0.617405 0.986918 0.655695 0.106 Uiso 1 1 calc R U . . .
H9B H 0.623178 0.965334 0.701936 0.106 Uiso 1 1 calc R U . . .
H9C H 0.541538 0.985786 0.674251 0.106 Uiso 1 1 calc R U . . .
C10 C 0.6779(3) 0.7424(7) 0.6687(2) 0.060(2) Uani 1 1 d . . . . .
H10A H 0.672860 0.663543 0.667103 0.090 Uiso 1 1 calc R U . . .
H10B H 0.710889 0.762350 0.693745 0.090 Uiso 1 1 calc R U . . .
H10C H 0.700627 0.768541 0.646665 0.090 Uiso 1 1 calc R U . . .
C11 C 0.5082(4) 0.9962(5) 0.5714(2) 0.0557(19) Uani 1 1 d . . . . .
H11A H 0.452630 0.995846 0.569844 0.084 Uiso 1 1 calc R U . . .
H11B H 0.520400 1.033813 0.548398 0.084 Uiso 1 1 calc R U . . .
H11C H 0.532790 1.033468 0.595605 0.084 Uiso 1 1 calc R U . . .
C12 C 0.6493(4) 0.8604(6) 0.5728(2) 0.0535(18) Uani 1 1 d . . . . .
H12A H 0.674870 0.897773 0.596716 0.080 Uiso 1 1 calc R U . . .
H12B H 0.658178 0.899925 0.549445 0.080 Uiso 1 1 calc R U . . .
H12C H 0.669835 0.786984 0.572413 0.080 Uiso 1 1 calc R U . . .
C13 C 0.4993(4) 0.7819(6) 0.52607(17) 0.0491(16) Uani 1 1 d . . . . .
H13A H 0.525874 0.713185 0.524274 0.074 Uiso 1 1 calc R U . . .
H13B H 0.503324 0.826955 0.503187 0.074 Uiso 1 1 calc R U . . .
H13C H 0.445298 0.767806 0.526464 0.074 Uiso 1 1 calc R U . . .
C14 C 0.6185(3) 0.4253(5) 0.5813(2) 0.0446(11) Uani 1 1 d . U . . .
C15 C 0.6935(7) 0.4661(11) 0.5948(6) 0.0451(12) Uani 0.483(13) 1 d . U P B 1
H15A H 0.696849 0.539872 0.584859 0.068 Uiso 0.483(13) 1 calc R U P B 1
H15B H 0.730595 0.419979 0.584992 0.068 Uiso 0.483(13) 1 calc R U P B 1
H15C H 0.704723 0.466730 0.623704 0.068 Uiso 0.483(13) 1 calc R U P B 1
C15S C 0.6951(7) 0.4477(11) 0.6163(5) 0.0453(13) Uani 0.517(13) 1 d . U P B 2
H15D H 0.710413 0.523633 0.615417 0.068 Uiso 0.517(13) 1 calc R U P B 2
H15E H 0.737154 0.401188 0.611764 0.068 Uiso 0.517(13) 1 calc R U P B 2
H15F H 0.682840 0.431612 0.642186 0.068 Uiso 0.517(13) 1 calc R U P B 2
C16 C 0.6031(8) 0.4447(12) 0.5316(5) 0.0452(13) Uani 0.483(13) 1 d . U P B 1
H16A H 0.551853 0.418714 0.519713 0.068 Uiso 0.483(13) 1 calc R U P B 1
H16B H 0.641468 0.404715 0.520404 0.068 Uiso 0.483(13) 1 calc R U P B 1
H16C H 0.607002 0.521919 0.525951 0.068 Uiso 0.483(13) 1 calc R U P B 1
C16S C 0.6347(8) 0.4558(10) 0.5440(5) 0.0451(12) Uani 0.517(13) 1 d . U P B 2
H16D H 0.587903 0.450746 0.523808 0.068 Uiso 0.517(13) 1 calc R U P B 2
H16E H 0.673633 0.407354 0.537005 0.068 Uiso 0.517(13) 1 calc R U P B 2
H16F H 0.653686 0.530276 0.545335 0.068 Uiso 0.517(13) 1 calc R U P B 2
C17 C 0.6043(13) 0.301(2) 0.5856(10) 0.0443(14) Uani 0.483(13) 1 d . U P B 1
H17A H 0.609330 0.282328 0.613673 0.066 Uiso 0.483(13) 1 calc R U P B 1
H17B H 0.641975 0.259679 0.574268 0.066 Uiso 0.483(13) 1 calc R U P B 1
H17C H 0.552631 0.282179 0.571672 0.066 Uiso 0.483(13) 1 calc R U P B 1
C17S C 0.6132(12) 0.305(2) 0.5828(9) 0.0443(14) Uani 0.517(13) 1 d . U P B 2
H17D H 0.606771 0.282867 0.609199 0.066 Uiso 0.517(13) 1 calc R U P B 2
H17E H 0.660062 0.273321 0.576825 0.066 Uiso 0.517(13) 1 calc R U P B 2
H17F H 0.569127 0.280739 0.563204 0.066 Uiso 0.517(13) 1 calc R U P B 2
C18 C 0.3574(2) 0.4318(3) 0.61712(13) 0.0189(8) Uani 1 1 d . . . . .
H18 H 0.319273 0.486723 0.622211 0.023 Uiso 1 1 calc R U . . .
C19 C 0.2972(3) 0.3292(5) 0.68699(17) 0.0407(14) Uani 1 1 d . . . . .
H19A H 0.268983 0.396762 0.687962 0.061 Uiso 1 1 calc R U . . .
H19B H 0.312372 0.299990 0.713760 0.061 Uiso 1 1 calc R U . . .
H19C H 0.264575 0.276757 0.670374 0.061 Uiso 1 1 calc R U . . .
C20 C 0.4516(3) 0.4435(5) 0.70065(17) 0.0412(14) Uani 1 1 d . . . . .
H20A H 0.496835 0.459731 0.689361 0.062 Uiso 1 1 calc R U . . .
H20B H 0.467199 0.405682 0.725864 0.062 Uiso 1 1 calc R U . . .
H20C H 0.425635 0.511028 0.705034 0.062 Uiso 1 1 calc R U . . .
C21 C 0.4338(3) 0.2240(5) 0.6605(2) 0.0474(16) Uani 1 1 d . . . . .
H21A H 0.398741 0.175952 0.643074 0.071 Uiso 1 1 calc R U . . .
H21B H 0.448853 0.190323 0.686488 0.071 Uiso 1 1 calc R U . . .
H21C H 0.479394 0.236929 0.649040 0.071 Uiso 1 1 calc R U . . .
C22 C 0.2257(3) 0.2732(5) 0.58653(18) 0.0411(14) Uani 1 1 d . . . . .
H22A H 0.246636 0.212471 0.603429 0.062 Uiso 1 1 calc R U . . .
H22B H 0.192771 0.245551 0.562545 0.062 Uiso 1 1 calc R U . . .
H22C H 0.195682 0.319711 0.600831 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2596(5) 0.4498(5) 0.53407(19) 0.0524(18) Uani 1 1 d . . . . .
H23A H 0.220364 0.491327 0.544049 0.079 Uiso 1 1 calc R U . . .
H23B H 0.235800 0.409832 0.510376 0.079 Uiso 1 1 calc R U . . .
H23C H 0.298268 0.499313 0.527456 0.079 Uiso 1 1 calc R U . . .
C24 C 0.3649(4) 0.2588(6) 0.5494(2) 0.0551(19) Uani 1 1 d . . . . .
H24A H 0.404908 0.299418 0.539749 0.083 Uiso 1 1 calc R U . . .
H24B H 0.332416 0.221908 0.527175 0.083 Uiso 1 1 calc R U . . .
H24C H 0.388565 0.205196 0.568846 0.083 Uiso 1 1 calc R U . . .
C25 C 0.1201(2) 0.7233(4) 0.65578(13) 0.0201(9) Uani 1 1 d . . . . .
C26 C 0.1429(3) 0.7845(4) 0.69073(14) 0.0225(9) Uani 1 1 d . . . . .
C27 C 0.0873(3) 0.8215(4) 0.71127(15) 0.0280(11) Uani 1 1 d . . . . .
H27 H 0.103468 0.861462 0.734898 0.034 Uiso 1 1 calc R U . . .
C28 C 0.0098(3) 0.8025(4) 0.69873(16) 0.0318(12) Uani 1 1 d . . . . .
C29 C -0.0119(3) 0.7444(4) 0.66382(15) 0.0253(10) Uani 1 1 d . . . . .
H29 H -0.064798 0.732111 0.654201 0.030 Uiso 1 1 calc R U . . .
C30 C 0.0411(3) 0.7032(4) 0.64218(13) 0.0213(9) Uani 1 1 d . . . . .
C31 C 0.2255(2) 0.8106(4) 0.70889(13) 0.0213(9) Uani 1 1 d . . . . .
H31 H 0.255822 0.781303 0.689605 0.026 Uiso 1 1 calc R U . . .
C32 C 0.3686(8) 0.7237(14) 0.7660(5) 0.048(4) Uani 0.605(16) 1 d . . P C 1
H32A H 0.386333 0.696932 0.742573 0.072 Uiso 0.605(16) 1 calc R U P C 1
H32B H 0.385933 0.674694 0.788263 0.072 Uiso 0.605(16) 1 calc R U P C 1
H32C H 0.389694 0.796027 0.772681 0.072 Uiso 0.605(16) 1 calc R U P C 1
C32S C 0.3557(13) 0.7551(19) 0.7768(7) 0.038(5) Uani 0.395(16) 1 d . . P C 2
H32D H 0.387511 0.745728 0.756718 0.057 Uiso 0.395(16) 1 calc R U P C 2
H32E H 0.372148 0.704065 0.798464 0.057 Uiso 0.395(16) 1 calc R U P C 2
H32F H 0.361185 0.829154 0.787003 0.057 Uiso 0.395(16) 1 calc R U P C 2
C33 C 0.2431(7) 0.5780(9) 0.7417(3) 0.039(3) Uani 0.605(16) 1 d . . P C 1
H33A H 0.188988 0.565959 0.730431 0.058 Uiso 0.605(16) 1 calc R U P C 1
H33B H 0.257807 0.533593 0.765498 0.058 Uiso 0.605(16) 1 calc R U P C 1
H33C H 0.274388 0.557870 0.722308 0.058 Uiso 0.605(16) 1 calc R U P C 1
C33S C 0.2147(9) 0.6094(13) 0.7541(5) 0.034(4) Uani 0.395(16) 1 d . . P C 2
H33D H 0.160687 0.620622 0.755342 0.051 Uiso 0.395(16) 1 calc R U P C 2
H33E H 0.238963 0.565462 0.776714 0.051 Uiso 0.395(16) 1 calc R U P C 2
H33F H 0.218495 0.571965 0.729525 0.051 Uiso 0.395(16) 1 calc R U P C 2
C34 C 0.2024(8) 0.7479(11) 0.7958(3) 0.055(4) Uani 0.605(16) 1 d . . P C 1
H34A H 0.196481 0.825057 0.800872 0.083 Uiso 0.605(16) 1 calc R U P C 1
H34B H 0.229069 0.712605 0.819956 0.083 Uiso 0.605(16) 1 calc R U P C 1
H34C H 0.151805 0.714994 0.787497 0.083 Uiso 0.605(16) 1 calc R U P C 1
C34S C 0.2476(12) 0.8170(15) 0.8011(4) 0.048(5) Uani 0.395(16) 1 d . . P C 2
H34D H 0.279148 0.882257 0.802135 0.072 Uiso 0.395(16) 1 calc R U P C 2
H34E H 0.263918 0.774734 0.825253 0.072 Uiso 0.395(16) 1 calc R U P C 2
H34F H 0.193809 0.837555 0.798820 0.072 Uiso 0.395(16) 1 calc R U P C 2
C35 C 0.3443(8) 0.9816(11) 0.7081(6) 0.048(4) Uani 0.581(17) 1 d . . P D 1
H35A H 0.376453 0.943585 0.730102 0.073 Uiso 0.581(17) 1 calc R U P D 1
H35B H 0.356061 1.058982 0.709879 0.073 Uiso 0.581(17) 1 calc R U P D 1
H35C H 0.354374 0.953203 0.683022 0.073 Uiso 0.581(17) 1 calc R U P D 1
C35S C 0.3533(8) 0.9926(14) 0.7285(5) 0.029(3) Uani 0.419(17) 1 d . . P D 2
H35D H 0.367454 0.976495 0.756766 0.043 Uiso 0.419(17) 1 calc R U P D 2
H35E H 0.362887 1.069214 0.724041 0.043 Uiso 0.419(17) 1 calc R U P D 2
H35F H 0.383918 0.948048 0.713870 0.043 Uiso 0.419(17) 1 calc R U P D 2
C36 C 0.1799(9) 1.0269(10) 0.6697(5) 0.058(4) Uani 0.581(17) 1 d . . P D 1
H36A H 0.186767 0.995749 0.644502 0.088 Uiso 0.581(17) 1 calc R U P D 1
H36B H 0.190679 1.104619 0.669861 0.088 Uiso 0.581(17) 1 calc R U P D 1
H36C H 0.127081 1.015436 0.673143 0.088 Uiso 0.581(17) 1 calc R U P D 1
C36S C 0.2268(10) 1.0112(10) 0.6565(4) 0.035(4) Uani 0.419(17) 1 d . . P D 2
H36D H 0.261767 0.974712 0.641968 0.052 Uiso 0.419(17) 1 calc R U P D 2
H36E H 0.235176 1.089428 0.656024 0.052 Uiso 0.419(17) 1 calc R U P D 2
H36F H 0.173841 0.994834 0.644105 0.052 Uiso 0.419(17) 1 calc R U P D 2
C37 C 0.2272(9) 1.0232(11) 0.7588(5) 0.052(4) Uani 0.581(17) 1 d . . P D 1
H37A H 0.174185 1.008999 0.761285 0.078 Uiso 0.581(17) 1 calc R U P D 1
H37B H 0.235826 1.101444 0.758540 0.078 Uiso 0.581(17) 1 calc R U P D 1
H37C H 0.262080 0.990832 0.781142 0.078 Uiso 0.581(17) 1 calc R U P D 1
C37S C 0.1930(10) 1.0514(11) 0.7364(6) 0.036(4) Uani 0.419(17) 1 d . . P D 2
H37D H 0.140366 1.058017 0.721828 0.055 Uiso 0.419(17) 1 calc R U P D 2
H37E H 0.217428 1.122694 0.738830 0.055 Uiso 0.419(17) 1 calc R U P D 2
H37F H 0.192638 1.022325 0.762841 0.055 Uiso 0.419(17) 1 calc R U P D 2
C38 C -0.0459(4) 0.8316(6) 0.7264(2) 0.0326(9) Uani 0.793(7) 1 d . U P E 1
C38S C -0.0599(16) 0.871(3) 0.7109(9) 0.0328(10) Uani 0.207(7) 1 d . U P E 2
C39 C -0.0317(4) 0.7560(6) 0.7628(2) 0.0355(11) Uani 0.793(7) 1 d . U P E 1
H39A H 0.020427 0.766693 0.777559 0.053 Uiso 0.793(7) 1 calc R U P E 1
H39B H -0.038159 0.680657 0.753965 0.053 Uiso 0.793(7) 1 calc R U P E 1
H39C H -0.068459 0.772638 0.779788 0.053 Uiso 0.793(7) 1 calc R U P E 1
C39S C -0.0994(15) 0.782(2) 0.7311(8) 0.0336(11) Uani 0.207(7) 1 d . U P E 2
H39D H -0.067236 0.763791 0.756541 0.050 Uiso 0.207(7) 1 calc R U P E 2
H39E H -0.107304 0.718160 0.714226 0.050 Uiso 0.207(7) 1 calc R U P E 2
H39F H -0.149006 0.809160 0.735458 0.050 Uiso 0.207(7) 1 calc R U P E 2
C40 C -0.0305(7) 0.9471(8) 0.7423(2) 0.0325(11) Uani 0.793(7) 1 d . U P E 1
H40A H -0.067248 0.965514 0.759115 0.049 Uiso 0.793(7) 1 calc R U P E 1
H40B H -0.036021 0.997824 0.720104 0.049 Uiso 0.793(7) 1 calc R U P E 1
H40C H 0.021596 0.951550 0.757772 0.049 Uiso 0.793(7) 1 calc R U P E 1
C40S C -0.032(3) 0.961(3) 0.7330(10) 0.0326(12) Uani 0.207(7) 1 d . U P E 2
H40D H -0.068639 1.020782 0.727023 0.049 Uiso 0.207(7) 1 calc R U P E 2
H40E H 0.017088 0.982922 0.726412 0.049 Uiso 0.207(7) 1 calc R U P E 2
H40F H -0.024537 0.943931 0.761241 0.049 Uiso 0.207(7) 1 calc R U P E 2
C41 C -0.1285(4) 0.8184(6) 0.7055(2) 0.0330(10) Uani 0.793(7) 1 d . U P E 1
H41A H -0.138471 0.742247 0.698538 0.050 Uiso 0.793(7) 1 calc R U P E 1
H41B H -0.137715 0.862379 0.681428 0.050 Uiso 0.793(7) 1 calc R U P E 1
H41C H -0.162681 0.841995 0.723042 0.050 Uiso 0.793(7) 1 calc R U P E 1
C41S C -0.1215(14) 0.918(2) 0.6795(8) 0.0331(12) Uani 0.207(7) 1 d . U P E 2
H41D H -0.151050 0.858949 0.664803 0.050 Uiso 0.207(7) 1 calc R U P E 2
H41E H -0.098022 0.961631 0.661418 0.050 Uiso 0.207(7) 1 calc R U P E 2
H41F H -0.155447 0.962795 0.691948 0.050 Uiso 0.207(7) 1 calc R U P E 2
C42 C 0.0086(3) 0.6392(4) 0.60526(13) 0.0237(9) Uani 1 1 d . . . . .
H42 H 0.053433 0.625322 0.592307 0.028 Uiso 1 1 calc R U . . .
C43 C -0.0963(3) 0.5044(5) 0.65115(18) 0.0411(14) Uani 1 1 d . . . . .
H43A H -0.075152 0.543730 0.675438 0.062 Uiso 1 1 calc R U . . .
H43B H -0.109255 0.430548 0.657766 0.062 Uiso 1 1 calc R U . . .
H43C H -0.142500 0.541225 0.637408 0.062 Uiso 1 1 calc R U . . .
C44 C 0.0612(3) 0.4254(5) 0.64513(19) 0.0416(14) Uani 1 1 d . . . . .
H44A H 0.095893 0.409383 0.626918 0.062 Uiso 1 1 calc R U . . .
H44B H 0.044636 0.357629 0.655580 0.062 Uiso 1 1 calc R U . . .
H44C H 0.087959 0.469797 0.666987 0.062 Uiso 1 1 calc R U . . .
C45 C -0.0652(4) 0.4228(5) 0.57246(19) 0.0455(15) Uani 1 1 d . . . . .
H45A H -0.110057 0.461226 0.558041 0.068 Uiso 1 1 calc R U . . .
H45B H -0.080428 0.350595 0.579710 0.068 Uiso 1 1 calc R U . . .
H45C H -0.026756 0.416280 0.555666 0.068 Uiso 1 1 calc R U . . .
C46 C -0.0392(3) 0.8650(6) 0.5722(2) 0.0463(15) Uani 1 1 d . . . . .
H46A H -0.059544 0.894507 0.594528 0.069 Uiso 1 1 calc R U . . .
H46B H -0.062762 0.902352 0.547907 0.069 Uiso 1 1 calc R U . . .
H46C H 0.016354 0.875381 0.576919 0.069 Uiso 1 1 calc R U . . .
C47 C -0.1640(3) 0.6994(6) 0.57132(17) 0.0411(14) Uani 1 1 d . . . . .
H47A H -0.176269 0.622181 0.570210 0.062 Uiso 1 1 calc R U . . .
H47B H -0.196924 0.736801 0.549413 0.062 Uiso 1 1 calc R U . . .
H47C H -0.172386 0.729420 0.596460 0.062 Uiso 1 1 calc R U . . .
C48 C -0.0492(3) 0.6724(6) 0.51689(16) 0.0471(16) Uani 1 1 d . . . . .
H48A H 0.004419 0.680860 0.514389 0.071 Uiso 1 1 calc R U . . .
H48B H -0.081761 0.716106 0.496690 0.071 Uiso 1 1 calc R U . . .
H48C H -0.063915 0.596214 0.513302 0.071 Uiso 1 1 calc R U . . .
C49 C 0.2422(3) 0.8099(4) 0.56312(16) 0.0336(5) Uani 1 1 d D U . . .
C50 C 0.1640(3) 0.8634(6) 0.55657(19) 0.0340(5) Uani 0.824(4) 1 d D U P A 1
H50A H 0.162162 0.915613 0.578113 0.041 Uiso 0.824(4) 1 calc R U P A 1
H50B H 0.124276 0.807821 0.557249 0.041 Uiso 0.824(4) 1 calc R U P A 1
C50S C 0.1732(12) 0.754(2) 0.5382(7) 0.0340(6) Uani 0.176(4) 1 d D U P A 2
H50C H 0.188622 0.680679 0.531448 0.041 Uiso 0.176(4) 1 calc R U P A 2
H50D H 0.133109 0.746138 0.554328 0.041 Uiso 0.176(4) 1 calc R U P A 2
C51 C 0.1474(4) 0.9221(6) 0.5168(2) 0.0344(5) Uani 0.824(4) 1 d D U P A 1
H51 H 0.095375 0.955637 0.513014 0.041 Uiso 0.824(4) 1 calc R U P A 1
C51S C 0.1391(18) 0.812(3) 0.5004(8) 0.0343(5) Uani 0.176(4) 1 d D U P A 2
H51S H 0.093528 0.774529 0.484662 0.041 Uiso 0.176(4) 1 calc R U P A 2
C52 C 0.1499(4) 0.8415(6) 0.4841(2) 0.0343(5) Uani 0.824(4) 1 d . U P A 1
H52A H 0.137682 0.878128 0.458143 0.041 Uiso 0.824(4) 1 calc R U P A 1
H52B H 0.111421 0.784022 0.484706 0.041 Uiso 0.824(4) 1 calc R U P A 1
C52S C 0.2068(16) 0.823(3) 0.4784(9) 0.0344(6) Uani 0.176(4) 1 d D U P A 2
H52C H 0.223018 0.751494 0.470243 0.041 Uiso 0.176(4) 1 calc R U P A 2
H52D H 0.192300 0.868945 0.454541 0.041 Uiso 0.176(4) 1 calc R U P A 2
C53 C 0.2299(4) 0.7920(6) 0.48989(19) 0.0343(5) Uani 0.824(4) 1 d D U P A 1
H53 H 0.231478 0.738060 0.468452 0.041 Uiso 0.824(4) 1 calc R U P A 1
C54 C 0.2480(4) 0.7351(5) 0.52972(17) 0.0338(5) Uani 0.824(4) 1 d D U P A 1
H54A H 0.212000 0.674173 0.529829 0.041 Uiso 0.824(4) 1 calc R U P A 1
H54B H 0.300437 0.704985 0.533613 0.041 Uiso 0.824(4) 1 calc R U P A 1
C54S C 0.3015(13) 0.793(2) 0.5385(7) 0.0341(5) Uani 0.176(4) 1 d D U P A 2
H54C H 0.300699 0.718858 0.527660 0.041 Uiso 0.176(4) 1 calc R U P A 2
H54D H 0.353582 0.811414 0.552679 0.041 Uiso 0.176(4) 1 calc R U P A 2
C55 C 0.3023(4) 0.9008(5) 0.56080(19) 0.0343(5) Uani 0.824(4) 1 d D U P A 1
H55A H 0.300750 0.954485 0.581917 0.041 Uiso 0.824(4) 1 calc R U P A 1
H55B H 0.354164 0.868773 0.565277 0.041 Uiso 0.824(4) 1 calc R U P A 1
C55S C 0.2045(17) 0.9041(16) 0.5785(7) 0.0341(6) Uani 0.176(4) 1 d D U P A 2
H55C H 0.240239 0.940705 0.599978 0.041 Uiso 0.176(4) 1 calc R U P A 2
H55D H 0.158659 0.880886 0.588609 0.041 Uiso 0.176(4) 1 calc R U P A 2
C56 C 0.2863(4) 0.9580(6) 0.52034(19) 0.0347(5) Uani 0.824(4) 1 d D U P A 1
H56 H 0.325546 1.015496 0.519722 0.042 Uiso 0.824(4) 1 calc R U P A 1
C56S C 0.1828(16) 0.978(2) 0.5434(7) 0.0344(5) Uani 0.176(4) 1 d D U P A 2
H56S H 0.164827 1.049444 0.551272 0.041 Uiso 0.176(4) 1 calc R U P A 2
C57 C 0.2884(4) 0.8785(6) 0.4880(2) 0.0346(6) Uani 0.824(4) 1 d . U P A 1
H57A H 0.340003 0.845971 0.491140 0.042 Uiso 0.824(4) 1 calc R U P A 1
H57B H 0.276925 0.915418 0.462077 0.042 Uiso 0.824(4) 1 calc R U P A 1
C57S C 0.2578(19) 0.987(3) 0.5288(10) 0.0345(6) Uani 0.176(4) 1 d . U P A 2
H57C H 0.300532 1.000136 0.551262 0.041 Uiso 0.176(4) 1 calc R U P A 2
H57D H 0.255487 1.047982 0.509989 0.041 Uiso 0.176(4) 1 calc R U P A 2
C58 C 0.2067(4) 1.0095(5) 0.5156(2) 0.0349(5) Uani 0.824(4) 1 d D U P A 1
H58A H 0.205883 1.062132 0.537112 0.042 Uiso 0.824(4) 1 calc R U P A 1
H58B H 0.194661 1.048516 0.490092 0.042 Uiso 0.824(4) 1 calc R U P A 1
C58S C 0.1215(16) 0.920(3) 0.5152(10) 0.0344(5) Uani 0.176(4) 1 d D U P A 2
H58C H 0.076809 0.911658 0.528282 0.041 Uiso 0.176(4) 1 calc R U P A 2
H58D H 0.105401 0.967411 0.492051 0.041 Uiso 0.176(4) 1 calc R U P A 2
O1 O 0.0728(4) 0.8725(7) 0.3883(2) 0.107(2) Uani 1 1 d D . . . .
C59 C -0.0426(6) 0.8585(7) 0.4116(3) 0.083(2) Uani 1 1 d D . . . .
H59A H -0.098274 0.865761 0.404184 0.125 Uiso 1 1 calc R U . . .
H59B H -0.023070 0.909934 0.432754 0.125 Uiso 1 1 calc R U . . .
H59C H -0.029690 0.784766 0.420926 0.125 Uiso 1 1 calc R U . . .
C60 C -0.0070(5) 0.8815(9) 0.3765(3) 0.095(3) Uani 1 1 d D . . . .
H60A H -0.025796 0.829250 0.355123 0.114 Uiso 1 1 calc R U . . .
H60B H -0.020761 0.955256 0.366484 0.114 Uiso 1 1 calc R U . . .
C61 C 0.1115(8) 0.9067(14) 0.3581(3) 0.135(5) Uani 1 1 d . . . . .
H61A H 0.093328 0.979219 0.348419 0.162 Uiso 1 1 calc R U . . .
H61B H 0.101568 0.855589 0.335606 0.162 Uiso 1 1 calc R U . . .
C62 C 0.1963(8) 0.9101(17) 0.3756(4) 0.180(8) Uani 1 1 d . . . . .
H62A H 0.223917 0.943122 0.356567 0.270 Uiso 1 1 calc R U . . .
H62B H 0.215180 0.836439 0.381573 0.270 Uiso 1 1 calc R U . . .
H62C H 0.204657 0.953008 0.399924 0.270 Uiso 1 1 calc R U . . .
C53S C 0.2698(16) 0.875(2) 0.5075(8) 0.0344(5) Uani 0.176(4) 1 d D U P A 2
H53S H 0.311844 0.889368 0.492609 0.041 Uiso 0.176(4) 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
Sb1 Sb2 2.8732(7) . ?
Sb1 N1 2.069(4) . ?
Sb1 C1 2.187(6) . ?
Sb1S Sb2S 2.8730(10) . ?
Sb1S N1S 2.070(4) . ?
Sb1S C1 2.242(12) . ?
Sb2 N1 2.070(4) . ?
Sb2 C25 2.199(5) . ?
Sb2S N1S 2.071(4) . ?
Sb2S C25 2.201(7) . ?
Si1 C7 1.898(5) . ?
Si1 C8 1.873(6) . ?
Si1 C9 1.878(7) . ?
Si1 C10 1.863(6) . ?
Si2 C7 1.897(5) . ?
Si2 C11 1.876(6) . ?
Si2 C12 1.872(6) . ?
Si2 C13 1.865(7) . ?
Si3 C18 1.901(5) . ?
Si3 C19 1.873(6) . ?
Si3 C20 1.870(6) . ?
Si3 C21 1.875(6) . ?
Si4 C18 1.898(5) . ?
Si4 C22 1.869(6) . ?
Si4 C23 1.865(7) . ?
Si4 C24 1.852(6) . ?
Si5 C31 1.888(5) . ?
Si5 C32 1.909(14) . ?
Si5 C32S 1.76(2) . ?
Si5 C33 1.957(11) . ?
Si5 C33S 1.697(16) . ?
Si5 C34 1.882(11) . ?
Si5 C34S 1.943(15) . ?
Si6 C31 1.900(5) . ?
Si6 C35 1.787(13) . ?
Si6 C35S 1.936(14) . ?
Si6 C36 1.836(13) . ?
Si6 C36S 1.923(13) . ?
Si6 C37 1.922(12) . ?
Si6 C37S 1.804(13) . ?
Si7 C42 1.897(5) . ?
Si7 C43 1.872(6) . ?
Si7 C44 1.862(6) . ?
Si7 C45 1.875(6) . ?
Si8 C42 1.900(5) . ?
Si8 C46 1.857(7) . ?
Si8 C47 1.874(5) . ?
Si8 C48 1.879(6) . ?
N1 C49 1.478(7) . ?
N1S C49 1.480(7) . ?
C1 C2 1.426(6) . ?
C1 C6 1.407(6) . ?
C2 C3 1.390(6) . ?
C2 C7 1.524(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(6) . ?
C4 C5 1.388(6) . ?
C4 C14 1.527(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(6) . ?
C6 C18 1.518(6) . ?
C7 H7 1.0000 . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
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 C15 1.421(14) . ?
C14 C15S 1.664(16) . ?
C14 C16 1.701(18) . ?
C14 C16S 1.422(16) . ?
C14 C17 1.58(3) . ?
C14 C17S 1.49(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16S H16D 0.9800 . ?
C16S H16E 0.9800 . ?
C16S H16F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17S H17D 0.9800 . ?
C17S H17E 0.9800 . ?
C17S H17F 0.9800 . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.415(6) . ?
C25 C30 1.418(6) . ?
C26 C27 1.399(6) . ?
C26 C31 1.520(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(7) . ?
C28 C29 1.392(7) . ?
C28 C38 1.543(8) . ?
C28 C38S 1.62(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.404(6) . ?
C30 C42 1.517(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32S H32D 0.9800 . ?
C32S H32E 0.9800 . ?
C32S H32F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33S H33D 0.9800 . ?
C33S H33E 0.9800 . ?
C33S H33F 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34S H34D 0.9800 . ?
C34S H34E 0.9800 . ?
C34S H34F 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35S H35D 0.9800 . ?
C35S H35E 0.9800 . ?
C35S H35F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36S H36D 0.9800 . ?
C36S H36E 0.9800 . ?
C36S H36F 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37S H37D 0.9800 . ?
C37S H37E 0.9800 . ?
C37S H37F 0.9800 . ?
C38 C39 1.546(11) . ?
C38 C40 1.537(13) . ?
C38 C41 1.519(10) . ?
C38S C39S 1.54(4) . ?
C38S C40S 1.40(5) . ?
C38S C41S 1.50(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39S H39D 0.9800 . ?
C39S H39E 0.9800 . ?
C39S H39F 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40S H40D 0.9800 . ?
C40S H40E 0.9800 . ?
C40S H40F 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41S H41D 0.9800 . ?
C41S H41E 0.9800 . ?
C41S H41F 0.9800 . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.519(6) . ?
C49 C50S 1.525(10) . ?
C49 C54 1.496(7) . ?
C49 C54S 1.489(10) . ?
C49 C55 1.564(7) . ?
C49 C55S 1.491(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.529(7) . ?
C50S H50C 0.9900 . ?
C50S H50D 0.9900 . ?
C50S C51S 1.508(10) . ?
C51 H51 1.0000 . ?
C51 C52 1.513(10) . ?
C51 C58 1.518(7) . ?
C51S H51S 1.0000 . ?
C51S C52S 1.55(4) . ?
C51S C58S 1.48(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.529(9) . ?
C52S H52C 0.9900 . ?
C52S H52D 0.9900 . ?
C52S C53S 1.503(10) . ?
C53 H53 1.0000 . ?
C53 C54 1.522(7) . ?
C53 C57 1.504(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54S H54C 0.9900 . ?
C54S H54D 0.9900 . ?
C54S C53S 1.505(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.542(7) . ?
C55S H55C 0.9900 . ?
C55S H55D 0.9900 . ?
C55S C56S 1.503(10) . ?
C56 H56 1.0000 . ?
C56 C57 1.492(10) . ?
C56 C58 1.534(9) . ?
C56S H56S 1.0000 . ?
C56S C57S 1.52(4) . ?
C56S C58S 1.498(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57S H57C 0.9900 . ?
C57S H57D 0.9900 . ?
C57S C53S 1.60(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58S H58C 0.9900 . ?
C58S H58D 0.9900 . ?
O1 C60 1.406(8) . ?
O1 C61 1.417(13) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C60 1.496(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.517(17) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C53S H53S 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sb1 Sb2 46.04(10) . . ?
N1 Sb1 C1 113.4(3) . . ?
C1 Sb1 Sb2 112.8(2) . . ?
N1S Sb1S Sb2S 46.08(10) . . ?
N1S Sb1S C1 109.9(6) . . ?
C1 Sb1S Sb2S 113.2(4) . . ?
N1 Sb2 Sb1 46.04(10) . . ?
N1 Sb2 C25 104.8(2) . . ?
C25 Sb2 Sb1 115.14(18) . . ?
N1S Sb2S Sb1S 46.06(10) . . ?
N1S Sb2S C25 103.4(4) . . ?
C25 Sb2S Sb1S 111.4(3) . . ?
C8 Si1 C7 110.6(2) . . ?
C8 Si1 C9 108.1(3) . . ?
C9 Si1 C7 109.1(3) . . ?
C10 Si1 C7 112.9(3) . . ?
C10 Si1 C8 106.5(3) . . ?
C10 Si1 C9 109.6(4) . . ?
C11 Si2 C7 108.2(3) . . ?
C12 Si2 C7 115.2(3) . . ?
C12 Si2 C11 107.1(3) . . ?
C13 Si2 C7 109.1(3) . . ?
C13 Si2 C11 110.2(3) . . ?
C13 Si2 C12 107.0(3) . . ?
C19 Si3 C18 109.8(2) . . ?
C19 Si3 C21 108.7(3) . . ?
C20 Si3 C18 107.8(2) . . ?
C20 Si3 C19 108.9(3) . . ?
C20 Si3 C21 108.4(3) . . ?
C21 Si3 C18 113.0(3) . . ?
C22 Si4 C18 110.0(2) . . ?
C23 Si4 C18 109.0(2) . . ?
C23 Si4 C22 105.4(3) . . ?
C24 Si4 C18 116.5(3) . . ?
C24 Si4 C22 107.6(3) . . ?
C24 Si4 C23 107.7(4) . . ?
C31 Si5 C32 109.6(5) . . ?
C31 Si5 C33 106.8(3) . . ?
C31 Si5 C34S 109.5(5) . . ?
C32 Si5 C33 95.9(8) . . ?
C32S Si5 C31 113.3(9) . . ?
C32S Si5 C34S 79.4(9) . . ?
C33S Si5 C31 111.5(6) . . ?
C33S Si5 C32S 125.5(10) . . ?
C33S Si5 C34S 112.7(9) . . ?
C34 Si5 C31 116.0(4) . . ?
C34 Si5 C32 122.6(7) . . ?
C34 Si5 C33 102.2(5) . . ?
C31 Si6 C35S 112.1(5) . . ?
C31 Si6 C36S 107.0(4) . . ?
C31 Si6 C37 110.5(4) . . ?
C35 Si6 C31 108.6(5) . . ?
C35 Si6 C36 113.3(7) . . ?
C35 Si6 C37 108.3(6) . . ?
C36 Si6 C31 108.9(4) . . ?
C36 Si6 C37 107.2(7) . . ?
C36S Si6 C35S 103.3(7) . . ?
C37S Si6 C31 120.3(5) . . ?
C37S Si6 C35S 107.0(7) . . ?
C37S Si6 C36S 105.7(7) . . ?
C43 Si7 C42 113.1(3) . . ?
C43 Si7 C45 108.6(3) . . ?
C44 Si7 C42 108.3(2) . . ?
C44 Si7 C43 107.7(3) . . ?
C44 Si7 C45 108.6(3) . . ?
C45 Si7 C42 110.5(3) . . ?
C46 Si8 C42 109.9(2) . . ?
C46 Si8 C47 108.0(3) . . ?
C46 Si8 C48 108.8(3) . . ?
C47 Si8 C42 113.9(3) . . ?
C47 Si8 C48 108.4(3) . . ?
C48 Si8 C42 107.8(3) . . ?
Sb1 N1 Sb2 87.9(2) . . ?
C49 N1 Sb1 138.2(4) . . ?
C49 N1 Sb2 122.1(3) . . ?
Sb1S N1S Sb2S 87.9(2) . . ?
C49 N1S Sb1S 121.5(5) . . ?
C49 N1S Sb2S 150.2(5) . . ?
C2 C1 Sb1 115.3(3) . . ?
C2 C1 Sb1S 115.7(3) . . ?
C6 C1 Sb1 124.6(3) . . ?
C6 C1 Sb1S 125.1(3) . . ?
C6 C1 C2 118.6(4) . . ?
C1 C2 C7 123.8(4) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 C7 116.7(4) . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.6(4) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C14 120.5(4) . . ?
C5 C4 C3 117.2(4) . . ?
C5 C4 C14 122.3(4) . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.7(4) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C18 124.1(4) . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C18 116.4(4) . . ?
Si1 C7 H7 105.2 . . ?
Si2 C7 Si1 116.3(2) . . ?
Si2 C7 H7 105.2 . . ?
C2 C7 Si1 110.4(3) . . ?
C2 C7 Si2 113.3(3) . . ?
C2 C7 H7 105.2 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 C15S 106.1(6) . . ?
C4 C14 C16 102.6(6) . . ?
C4 C14 C17 109.5(8) . . ?
C15 C14 C4 116.4(7) . . ?
C15 C14 C16 103.9(9) . . ?
C15 C14 C17 118.4(13) . . ?
C16S C14 C4 114.1(7) . . ?
C16S C14 C15S 109.4(8) . . ?
C16S C14 C17S 108.7(13) . . ?
C17 C14 C16 103.7(14) . . ?
C17S C14 C4 116.6(8) . . ?
C17S C14 C15S 101.0(14) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15S H15D 109.5 . . ?
C14 C15S H15E 109.5 . . ?
C14 C15S H15F 109.5 . . ?
H15D C15S H15E 109.5 . . ?
H15D C15S H15F 109.5 . . ?
H15E C15S H15F 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C16S H16D 109.5 . . ?
C14 C16S H16E 109.5 . . ?
C14 C16S H16F 109.5 . . ?
H16D C16S H16E 109.5 . . ?
H16D C16S H16F 109.5 . . ?
H16E C16S H16F 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C17S H17D 109.5 . . ?
C14 C17S H17E 109.5 . . ?
C14 C17S H17F 109.5 . . ?
H17D C17S H17E 109.5 . . ?
H17D C17S H17F 109.5 . . ?
H17E C17S H17F 109.5 . . ?
Si3 C18 H18 104.5 . . ?
Si4 C18 Si3 117.4(2) . . ?
Si4 C18 H18 104.5 . . ?
C6 C18 Si3 110.2(3) . . ?
C6 C18 Si4 114.2(3) . . ?
C6 C18 H18 104.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Sb2 125.3(3) . . ?
C26 C25 Sb2S 124.6(3) . . ?
C26 C25 C30 118.8(4) . . ?
C30 C25 Sb2 115.6(3) . . ?
C30 C25 Sb2S 114.8(3) . . ?
C25 C26 C31 124.3(4) . . ?
C27 C26 C25 119.3(4) . . ?
C27 C26 C31 116.4(4) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 C26 123.0(5) . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C29 116.9(4) . . ?
C27 C28 C38 119.1(5) . . ?
C27 C28 C38S 126.7(11) . . ?
C29 C28 C38 123.4(5) . . ?
C29 C28 C38S 113.1(11) . . ?
C28 C29 H29 118.5 . . ?
C28 C29 C30 122.9(4) . . ?
C30 C29 H29 118.5 . . ?
C25 C30 C42 124.4(4) . . ?
C29 C30 C25 119.0(4) . . ?
C29 C30 C42 116.6(4) . . ?
Si5 C31 Si6 117.6(2) . . ?
Si5 C31 H31 104.5 . . ?
Si6 C31 H31 104.5 . . ?
C26 C31 Si5 111.6(3) . . ?
C26 C31 Si6 112.6(3) . . ?
C26 C31 H31 104.5 . . ?
Si5 C32 H32A 109.5 . . ?
Si5 C32 H32B 109.5 . . ?
Si5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si5 C32S H32D 109.5 . . ?
Si5 C32S H32E 109.5 . . ?
Si5 C32S H32F 109.5 . . ?
H32D C32S H32E 109.5 . . ?
H32D C32S H32F 109.5 . . ?
H32E C32S H32F 109.5 . . ?
Si5 C33 H33A 109.5 . . ?
Si5 C33 H33B 109.5 . . ?
Si5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si5 C33S H33D 109.5 . . ?
Si5 C33S H33E 109.5 . . ?
Si5 C33S H33F 109.5 . . ?
H33D C33S H33E 109.5 . . ?
H33D C33S H33F 109.5 . . ?
H33E C33S H33F 109.5 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si5 C34S H34D 109.5 . . ?
Si5 C34S H34E 109.5 . . ?
Si5 C34S H34F 109.5 . . ?
H34D C34S H34E 109.5 . . ?
H34D C34S H34F 109.5 . . ?
H34E C34S H34F 109.5 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C35S H35D 109.5 . . ?
Si6 C35S H35E 109.5 . . ?
Si6 C35S H35F 109.5 . . ?
H35D C35S H35E 109.5 . . ?
H35D C35S H35F 109.5 . . ?
H35E C35S H35F 109.5 . . ?
Si6 C36 H36A 109.5 . . ?
Si6 C36 H36B 109.5 . . ?
Si6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C36S H36D 109.5 . . ?
Si6 C36S H36E 109.5 . . ?
Si6 C36S H36F 109.5 . . ?
H36D C36S H36E 109.5 . . ?
H36D C36S H36F 109.5 . . ?
H36E C36S H36F 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si6 C37S H37D 109.5 . . ?
Si6 C37S H37E 109.5 . . ?
Si6 C37S H37F 109.5 . . ?
H37D C37S H37E 109.5 . . ?
H37D C37S H37F 109.5 . . ?
H37E C37S H37F 109.5 . . ?
C28 C38 C39 109.5(6) . . ?
C40 C38 C28 110.2(6) . . ?
C40 C38 C39 106.5(6) . . ?
C41 C38 C28 111.1(6) . . ?
C41 C38 C39 108.3(6) . . ?
C41 C38 C40 111.1(7) . . ?
C39S C38S C28 101(2) . . ?
C40S C38S C28 110(2) . . ?
C40S C38S C39S 118(3) . . ?
C40S C38S C41S 103(3) . . ?
C41S C38S C28 120(2) . . ?
C41S C38S C39S 106(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38S C39S H39D 109.5 . . ?
C38S C39S H39E 109.5 . . ?
C38S C39S H39F 109.5 . . ?
H39D C39S H39E 109.5 . . ?
H39D C39S H39F 109.5 . . ?
H39E C39S H39F 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38S C40S H40D 109.5 . . ?
C38S C40S H40E 109.5 . . ?
C38S C40S H40F 109.5 . . ?
H40D C40S H40E 109.5 . . ?
H40D C40S H40F 109.5 . . ?
H40E C40S H40F 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38S C41S H41D 109.5 . . ?
C38S C41S H41E 109.5 . . ?
C38S C41S H41F 109.5 . . ?
H41D C41S H41E 109.5 . . ?
H41D C41S H41F 109.5 . . ?
H41E C41S H41F 109.5 . . ?
Si7 C42 Si8 116.3(2) . . ?
Si7 C42 H42 104.8 . . ?
Si8 C42 H42 104.8 . . ?
C30 C42 Si7 111.0(3) . . ?
C30 C42 Si8 113.9(3) . . ?
C30 C42 H42 104.8 . . ?
Si7 C43 H43A 109.5 . . ?
Si7 C43 H43B 109.5 . . ?
Si7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si7 C44 H44A 109.5 . . ?
Si7 C44 H44B 109.5 . . ?
Si7 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si7 C45 H45A 109.5 . . ?
Si7 C45 H45B 109.5 . . ?
Si7 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si8 C46 H46A 109.5 . . ?
Si8 C46 H46B 109.5 . . ?
Si8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si8 C47 H47A 109.5 . . ?
Si8 C47 H47B 109.5 . . ?
Si8 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si8 C48 H48A 109.5 . . ?
Si8 C48 H48B 109.5 . . ?
Si8 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 C50 109.3(4) . . ?
N1 C49 C54 118.0(5) . . ?
N1 C49 C55 106.3(4) . . ?
N1S C49 C50S 93.8(11) . . ?
N1S C49 C54S 112.8(11) . . ?
N1S C49 C55S 102.4(11) . . ?
C50 C49 C55 107.2(5) . . ?
C54 C49 C50 110.5(5) . . ?
C54 C49 C55 105.0(5) . . ?
C54S C49 C50S 101.4(18) . . ?
C54S C49 C55S 136.6(17) . . ?
C55S C49 C50S 100.7(17) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 C51 110.9(5) . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C49 C50S H50C 108.5 . . ?
C49 C50S H50D 108.5 . . ?
H50C C50S H50D 107.5 . . ?
C51S C50S C49 114.9(19) . . ?
C51S C50S H50C 108.5 . . ?
C51S C50S H50D 108.5 . . ?
C50 C51 H51 109.4 . . ?
C52 C51 C50 109.1(6) . . ?
C52 C51 H51 109.4 . . ?
C52 C51 C58 109.2(6) . . ?
C58 C51 C50 110.3(6) . . ?
C58 C51 H51 109.4 . . ?
C50S C51S H51S 113.7 . . ?
C50S C51S C52S 104(2) . . ?
C52S C51S H51S 113.7 . . ?
C58S C51S C50S 102(3) . . ?
C58S C51S H51S 113.7 . . ?
C58S C51S C52S 109(3) . . ?
C51 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
C51 C52 C53 109.0(6) . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
C51S C52S H52C 110.7 . . ?
C51S C52S H52D 110.7 . . ?
H52C C52S H52D 108.8 . . ?
C53S C52S C51S 105(3) . . ?
C53S C52S H52C 110.7 . . ?
C53S C52S H52D 110.7 . . ?
C52 C53 H53 109.1 . . ?
C54 C53 C52 109.6(6) . . ?
C54 C53 H53 109.1 . . ?
C57 C53 C52 110.2(6) . . ?
C57 C53 H53 109.1 . . ?
C57 C53 C54 109.8(6) . . ?
C49 C54 C53 112.0(5) . . ?
C49 C54 H54A 109.2 . . ?
C49 C54 H54B 109.2 . . ?
C53 C54 H54A 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C49 C54S H54C 112.6 . . ?
C49 C54S H54D 112.6 . . ?
C49 C54S C53S 95.7(18) . . ?
H54C C54S H54D 110.1 . . ?
C53S C54S H54C 112.6 . . ?
C53S C54S H54D 112.6 . . ?
C49 C55 H55A 109.3 . . ?
C49 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 C49 111.5(5) . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
C49 C55S H55C 110.8 . . ?
C49 C55S H55D 110.8 . . ?
C49 C55S C56S 104.6(17) . . ?
H55C C55S H55D 108.9 . . ?
C56S C55S H55C 110.8 . . ?
C56S C55S H55D 110.8 . . ?
C55 C56 H56 109.7 . . ?
C57 C56 C55 110.3(6) . . ?
C57 C56 H56 109.7 . . ?
C57 C56 C58 110.3(6) . . ?
C58 C56 C55 107.2(6) . . ?
C58 C56 H56 109.7 . . ?
C55S C56S H56S 111.6 . . ?
C55S C56S C57S 102(2) . . ?
C57S C56S H56S 111.6 . . ?
C58S C56S C55S 106(2) . . ?
C58S C56S H56S 111.6 . . ?
C58S C56S C57S 114(3) . . ?
C53 C57 H57A 109.9 . . ?
C53 C57 H57B 109.9 . . ?
C56 C57 C53 108.8(6) . . ?
C56 C57 H57A 109.9 . . ?
C56 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
C56S C57S H57C 110.4 . . ?
C56S C57S H57D 110.4 . . ?
C56S C57S C53S 107(3) . . ?
H57C C57S H57D 108.6 . . ?
C53S C57S H57C 110.4 . . ?
C53S C57S H57D 110.4 . . ?
C51 C58 C56 109.6(6) . . ?
C51 C58 H58A 109.8 . . ?
C51 C58 H58B 109.8 . . ?
C56 C58 H58A 109.8 . . ?
C56 C58 H58B 109.8 . . ?
H58A C58 H58B 108.2 . . ?
C51S C58S C56S 118(3) . . ?
C51S C58S H58C 107.7 . . ?
C51S C58S H58D 107.7 . . ?
C56S C58S H58C 107.7 . . ?
C56S C58S H58D 107.7 . . ?
H58C C58S H58D 107.1 . . ?
C60 O1 C61 111.7(8) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
O1 C60 C59 108.1(8) . . ?
O1 C60 H60A 110.1 . . ?
O1 C60 H60B 110.1 . . ?
C59 C60 H60A 110.1 . . ?
C59 C60 H60B 110.1 . . ?
H60A C60 H60B 108.4 . . ?
O1 C61 H61A 110.2 . . ?
O1 C61 H61B 110.2 . . ?
O1 C61 C62 107.6(10) . . ?
H61A C61 H61B 108.5 . . ?
C62 C61 H61A 110.2 . . ?
C62 C61 H61B 110.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C52S C53S C54S 108(2) . . ?
C52S C53S C57S 122(3) . . ?
C52S C53S H53S 105.4 . . ?
C54S C53S C57S 109(2) . . ?
C54S C53S H53S 105.4 . . ?
C57S C53S H53S 105.4 . . ?

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 N1 C49 C50 -165.4(5) . . . . ?
Sb1 N1 C49 C54 67.3(7) . . . . ?
Sb1 N1 C49 C55 -50.1(7) . . . . ?
Sb1 C1 C2 C3 167.7(3) . . . . ?
Sb1 C1 C2 C7 -9.8(5) . . . . ?
Sb1 C1 C6 C5 -165.8(4) . . . . ?
Sb1 C1 C6 C18 9.4(6) . . . . ?
Sb1S N1S C49 C50S 161.7(15) . . . . ?
Sb1S N1S C49 C54S 57.7(18) . . . . ?
Sb1S N1S C49 C55S -96.5(16) . . . . ?
Sb1S C1 C2 C3 173.5(4) . . . . ?
Sb1S C1 C2 C7 -4.0(6) . . . . ?
Sb1S C1 C6 C5 -172.2(4) . . . . ?
Sb1S C1 C6 C18 3.0(7) . . . . ?
Sb2 N1 C49 C50 64.9(6) . . . . ?
Sb2 N1 C49 C54 -62.4(6) . . . . ?
Sb2 N1 C49 C55 -179.7(4) . . . . ?
Sb2 C25 C26 C27 -172.9(4) . . . . ?
Sb2 C25 C26 C31 4.9(7) . . . . ?
Sb2 C25 C30 C29 174.7(4) . . . . ?
Sb2 C25 C30 C42 -5.4(6) . . . . ?
Sb2S N1S C49 C50S -29(2) . . . . ?
Sb2S N1S C49 C54S -133(2) . . . . ?
Sb2S N1S C49 C55S 73(2) . . . . ?
Sb2S C25 C26 C27 -162.6(4) . . . . ?
Sb2S C25 C26 C31 15.3(7) . . . . ?
Sb2S C25 C30 C29 165.3(4) . . . . ?
Sb2S C25 C30 C42 -14.7(6) . . . . ?
N1 C49 C50 C51 172.7(5) . . . . ?
N1 C49 C54 C53 -178.2(5) . . . . ?
N1 C49 C55 C56 -176.5(5) . . . . ?
N1S C49 C50S C51S 175(2) . . . . ?
N1S C49 C54S C53S 173.2(14) . . . . ?
N1S C49 C55S C56S -169.0(17) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
C1 C2 C7 Si1 101.5(4) . . . . ?
C1 C2 C7 Si2 -126.0(4) . . . . ?
C1 C6 C18 Si3 -103.6(4) . . . . ?
C1 C6 C18 Si4 121.7(4) . . . . ?
C2 C1 C6 C5 -0.5(7) . . . . ?
C2 C1 C6 C18 174.7(4) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C2 C3 C4 C14 179.2(5) . . . . ?
C3 C2 C7 Si1 -76.0(5) . . . . ?
C3 C2 C7 Si2 56.5(5) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C3 C4 C14 C15 31.5(12) . . . . ?
C3 C4 C14 C15S 59.0(9) . . . . ?
C3 C4 C14 C16 -81.3(8) . . . . ?
C3 C4 C14 C16S -61.5(10) . . . . ?
C3 C4 C14 C17 169.1(14) . . . . ?
C3 C4 C14 C17S 170.4(15) . . . . ?
C4 C5 C6 C1 0.1(8) . . . . ?
C4 C5 C6 C18 -175.5(5) . . . . ?
C5 C4 C14 C15 -150.1(10) . . . . ?
C5 C4 C14 C15S -122.6(8) . . . . ?
C5 C4 C14 C16 97.2(8) . . . . ?
C5 C4 C14 C16S 116.9(9) . . . . ?
C5 C4 C14 C17 -12.5(16) . . . . ?
C5 C4 C14 C17S -11.2(17) . . . . ?
C5 C6 C18 Si3 71.7(5) . . . . ?
C5 C6 C18 Si4 -63.0(5) . . . . ?
C6 C1 C2 C3 1.1(6) . . . . ?
C6 C1 C2 C7 -176.4(4) . . . . ?
C7 C2 C3 C4 176.4(4) . . . . ?
C8 Si1 C7 Si2 173.3(3) . . . . ?
C8 Si1 C7 C2 -55.8(4) . . . . ?
C9 Si1 C7 Si2 54.6(4) . . . . ?
C9 Si1 C7 C2 -174.5(4) . . . . ?
C10 Si1 C7 Si2 -67.6(4) . . . . ?
C10 Si1 C7 C2 63.4(4) . . . . ?
C11 Si2 C7 Si1 -82.5(3) . . . . ?
C11 Si2 C7 C2 147.9(4) . . . . ?
C12 Si2 C7 Si1 37.3(4) . . . . ?
C12 Si2 C7 C2 -92.3(4) . . . . ?
C13 Si2 C7 Si1 157.7(3) . . . . ?
C13 Si2 C7 C2 28.1(4) . . . . ?
C14 C4 C5 C6 -178.6(5) . . . . ?
C22 Si4 C18 Si3 47.6(3) . . . . ?
C22 Si4 C18 C6 178.9(3) . . . . ?
C23 Si4 C18 Si3 162.8(3) . . . . ?
C23 Si4 C18 C6 -65.9(4) . . . . ?
C24 Si4 C18 Si3 -75.1(4) . . . . ?
C24 Si4 C18 C6 56.2(4) . . . . ?
C25 C26 C27 C28 -0.9(8) . . . . ?
C25 C26 C31 Si5 -107.5(5) . . . . ?
C25 C26 C31 Si6 117.6(5) . . . . ?
C25 C30 C42 Si7 105.5(5) . . . . ?
C25 C30 C42 Si8 -120.9(4) . . . . ?
C26 C25 C30 C29 0.0(7) . . . . ?
C26 C25 C30 C42 179.9(4) . . . . ?
C26 C27 C28 C29 -0.5(9) . . . . ?
C26 C27 C28 C38 171.0(6) . . . . ?
C26 C27 C28 C38S -158.6(16) . . . . ?
C27 C26 C31 Si5 70.4(5) . . . . ?
C27 C26 C31 Si6 -64.5(5) . . . . ?
C27 C28 C29 C30 1.8(8) . . . . ?
C27 C28 C38 C39 -67.7(7) . . . . ?
C27 C28 C38 C40 49.1(9) . . . . ?
C27 C28 C38 C41 172.7(6) . . . . ?
C27 C28 C38S C39S -119.0(16) . . . . ?
C27 C28 C38S C40S 6(3) . . . . ?
C27 C28 C38S C41S 126(2) . . . . ?
C28 C29 C30 C25 -1.5(8) . . . . ?
C28 C29 C30 C42 178.5(5) . . . . ?
C29 C28 C38 C39 103.3(7) . . . . ?
C29 C28 C38 C40 -139.9(7) . . . . ?
C29 C28 C38 C41 -16.3(9) . . . . ?
C29 C28 C38S C39S 82(2) . . . . ?
C29 C28 C38S C40S -152(2) . . . . ?
C29 C28 C38S C41S -33(3) . . . . ?
C29 C30 C42 Si7 -74.6(5) . . . . ?
C29 C30 C42 Si8 59.0(5) . . . . ?
C30 C25 C26 C27 1.2(7) . . . . ?
C30 C25 C26 C31 179.1(4) . . . . ?
C31 C26 C27 C28 -179.0(5) . . . . ?
C32 Si5 C31 Si6 -69.1(7) . . . . ?
C32 Si5 C31 C26 158.5(7) . . . . ?
C32S Si5 C31 Si6 -49.5(7) . . . . ?
C32S Si5 C31 C26 178.1(7) . . . . ?
C33 Si5 C31 Si6 -171.9(5) . . . . ?
C33 Si5 C31 C26 55.7(5) . . . . ?
C33S Si5 C31 Si6 162.5(7) . . . . ?
C33S Si5 C31 C26 30.1(8) . . . . ?
C34 Si5 C31 Si6 74.9(5) . . . . ?
C34 Si5 C31 C26 -57.4(6) . . . . ?
C34S Si5 C31 Si6 37.0(7) . . . . ?
C34S Si5 C31 C26 -95.3(8) . . . . ?
C35 Si6 C31 Si5 76.4(7) . . . . ?
C35 Si6 C31 C26 -151.6(7) . . . . ?
C35S Si6 C31 Si5 53.9(6) . . . . ?
C35S Si6 C31 C26 -174.1(6) . . . . ?
C36 Si6 C31 Si5 -159.8(6) . . . . ?
C36 Si6 C31 C26 -27.8(7) . . . . ?
C36S Si6 C31 Si5 166.5(6) . . . . ?
C36S Si6 C31 C26 -61.5(7) . . . . ?
C37 Si6 C31 Si5 -42.3(6) . . . . ?
C37 Si6 C31 C26 89.7(6) . . . . ?
C37S Si6 C31 Si5 -73.1(8) . . . . ?
C37S Si6 C31 C26 58.9(8) . . . . ?
C38 C28 C29 C30 -169.3(6) . . . . ?
C38S C28 C29 C30 162.8(13) . . . . ?
C43 Si7 C42 Si8 -75.3(3) . . . . ?
C43 Si7 C42 C30 57.1(4) . . . . ?
C44 Si7 C42 Si8 165.5(3) . . . . ?
C44 Si7 C42 C30 -62.1(4) . . . . ?
C45 Si7 C42 Si8 46.7(3) . . . . ?
C45 Si7 C42 C30 179.1(3) . . . . ?
C46 Si8 C42 Si7 158.1(3) . . . . ?
C46 Si8 C42 C30 27.1(4) . . . . ?
C47 Si8 C42 Si7 36.9(4) . . . . ?
C47 Si8 C42 C30 -94.2(4) . . . . ?
C48 Si8 C42 Si7 -83.4(3) . . . . ?
C48 Si8 C42 C30 145.5(4) . . . . ?
C49 C50 C51 C52 59.5(7) . . . . ?
C49 C50 C51 C58 -60.4(7) . . . . ?
C49 C50S C51S C52S 57(3) . . . . ?
C49 C50S C51S C58S -57(3) . . . . ?
C49 C54S C53S C52S -83(3) . . . . ?
C49 C54S C53S C57S 51(3) . . . . ?
C49 C55 C56 C57 -59.1(7) . . . . ?
C49 C55 C56 C58 61.0(7) . . . . ?
C49 C55S C56S C57S -51(3) . . . . ?
C49 C55S C56S C58S 68(3) . . . . ?
C50 C49 C54 C53 55.0(7) . . . . ?
C50 C49 C55 C56 -59.7(7) . . . . ?
C50 C51 C52 C53 -61.2(7) . . . . ?
C50 C51 C58 C56 61.1(7) . . . . ?
C50S C49 C54S C53S 74(2) . . . . ?
C50S C49 C55S C56S -73(2) . . . . ?
C50S C51S C52S C53S -53(3) . . . . ?
C50S C51S C58S C56S 50(4) . . . . ?
C51 C52 C53 C54 60.0(7) . . . . ?
C51 C52 C53 C57 -60.9(7) . . . . ?
C51S C52S C53S C54S 73(3) . . . . ?
C51S C52S C53S C57S -55(4) . . . . ?
C52 C51 C58 C56 -58.8(7) . . . . ?
C52 C53 C54 C49 -57.3(7) . . . . ?
C52 C53 C57 C56 60.9(7) . . . . ?
C52S C51S C58S C56S -60(4) . . . . ?
C54 C49 C50 C51 -55.9(7) . . . . ?
C54 C49 C55 C56 57.8(6) . . . . ?
C54 C53 C57 C56 -59.9(7) . . . . ?
C54S C49 C50S C51S -71(3) . . . . ?
C54S C49 C55S C56S 47(3) . . . . ?
C55 C49 C50 C51 57.9(7) . . . . ?
C55 C49 C54 C53 -60.2(6) . . . . ?
C55 C56 C57 C53 58.2(7) . . . . ?
C55 C56 C58 C51 -60.6(7) . . . . ?
C55S C49 C50S C51S 72(3) . . . . ?
C55S C49 C54S C53S -45(3) . . . . ?
C55S C56S C57S C53S 75(2) . . . . ?
C55S C56S C58S C51S -59(4) . . . . ?
C56S C57S C53S C52S 47(4) . . . . ?
C56S C57S C53S C54S -81(3) . . . . ?
C57 C53 C54 C49 63.8(7) . . . . ?
C57 C56 C58 C51 59.5(7) . . . . ?
C57S C56S C58S C51S 52(4) . . . . ?
C58 C51 C52 C53 59.4(7) . . . . ?
C58 C56 C57 C53 -60.0(7) . . . . ?
C58S C51S C52S C53S 55(3) . . . . ?
C58S C56S C57S C53S -39(3) . . . . ?
C60 O1 C61 C62 171.6(12) . . . . ?
C61 O1 C60 C59 -172.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
