# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_rf1812d_0m
_database_code_depnum_ccdc_archive 'CCDC 2072047'
loop_
_audit_author_name
_audit_author_address
'Roland C Fischer'
;Graz University of Technology
Austria
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_audit_creation_date             2020-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H138 Bi8 Sn3, 1.5(C4 H10 O2)'
_chemical_formula_sum            'C96 H153 Bi8 O3 Sn3'
_chemical_formula_weight         3383.08
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4251(8)
_cell_length_b                   18.3927(12)
_cell_length_c                   25.1535(18)
_cell_angle_alpha                103.471(3)
_cell_angle_beta                 90.449(4)
_cell_angle_gamma                103.813(4)
_cell_volume                     5416.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.664
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1827 before and 0.0924 after correction. The Ratio of minimum to maximum transmission is 0.4673. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3134
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1357
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            105823
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.805
_diffrn_ambient_temperature      99.92
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_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_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15864
_reflns_number_total             21252
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         2.326
_refine_diff_density_min         -2.203
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         21252
_refine_ls_number_restraints     666
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      0.897
_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)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1032
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq,
Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C89) \\sim Ueq,
Uanis(C88) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq,
Uanis(C96) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C22(H22), C25(H25), C28(H28), C37(H37), C40(H40),
 C43(H43), C52(H52), C55(H55), C58(H58), C67(H67), C70(H70), C73(H73), C82(H82),
  C85(H85), C88(H88)
3.b Secondary CH2 refined with riding coordinates:
 C92(H92A,H92B), C93(H93A,H93B), C96(H96A,H96B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C18(H18), C20(H20), C33(H33), C35(H35), C48(H48), C50(H50),
 C63(H63), C65(H65), C78(H78), C80(H80)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C38(H38A,H38B,H38C), C39(H39C,H39A,H39B), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C56(H56C,H56B,H56A), C57(H57A,H57C,H57B), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C75(H75A,H75B,
 H75C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C86(H86C,H86A,H86B), C87(H87A,
 H87B,H87C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C),
 C94(H94A,H94B,H94C), C95(H95A,H95B,H95C)
;
_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
C1 C 0.5995(8) 0.3605(6) 0.5130(4) 0.017(2) Uani 1 1 d . U . . .
O1 O 1.0208(7) 0.7599(5) 0.6525(4) 0.039(2) Uani 1 1 d . . . . .
Bi1 Bi 0.78187(3) 0.39269(2) 0.72100(2) 0.01433(9) Uani 1 1 d . . . . .
Sn1 Sn 0.52428(5) 0.30154(4) 0.57508(3) 0.01238(14) Uani 1 1 d . . . . .
Bi2 Bi 0.67304(3) 0.24522(2) 0.63840(2) 0.01396(9) Uani 1 1 d . . . . .
O2 O 1.1298(8) 0.9167(5) 0.5921(4) 0.051(3) Uani 1 1 d . . . . .
C2 C 0.5308(8) 0.3651(6) 0.4695(4) 0.0166(19) Uani 1 1 d . U . . .
Sn2 Sn 0.61138(5) 0.19942(4) 0.79341(3) 0.01126(14) Uani 1 1 d . . . . .
Bi3 Bi 0.71288(3) 0.36450(2) 0.83073(2) 0.01374(9) Uani 1 1 d . . . . .
O3 O 0.8613(7) 0.4893(5) 0.9759(4) 0.053(3) Uani 1 1 d . . . . .
C3 C 0.5805(8) 0.3929(5) 0.4253(4) 0.0145(19) Uani 1 1 d . U . . .
H3 H 0.533674 0.394141 0.395670 0.017 Uiso 1 1 calc R . . . .
Sn3 Sn 0.56211(5) 0.53731(4) 0.80849(3) 0.01194(14) Uani 1 1 d . . . . .
Bi4 Bi 0.65335(3) 0.50456(2) 0.70138(2) 0.01425(9) Uani 1 1 d . . . . .
C4 C 0.6943(8) 0.4185(6) 0.4234(4) 0.0184(19) Uani 1 1 d . U . . .
Bi5 Bi 0.36612(3) 0.30303(2) 0.73165(2) 0.01461(9) Uani 1 1 d . . . . .
C5 C 0.7603(8) 0.4140(6) 0.4675(4) 0.018(2) Uani 1 1 d . U . . .
H5 H 0.838747 0.429213 0.466584 0.022 Uiso 1 1 calc R . . . .
Bi6 Bi 0.47973(3) 0.17386(2) 0.69157(2) 0.01365(9) Uani 1 1 d . . . . .
C6 C 0.7168(8) 0.3887(6) 0.5117(4) 0.0175(19) Uani 1 1 d . U . . .
C7 C 0.4040(8) 0.3438(6) 0.4692(5) 0.021(2) Uani 1 1 d . U . . .
H7 H 0.383107 0.328573 0.504142 0.025 Uiso 1 1 calc R . . . .
Bi7 Bi 0.48823(3) 0.39216(2) 0.84001(2) 0.01376(9) Uani 1 1 d . . . . .
C8 C 0.3548(8) 0.4134(7) 0.4665(5) 0.029(3) Uani 1 1 d . U . . .
H8A H 0.373305 0.428848 0.432313 0.044 Uiso 1 1 calc GR . . . .
H8B H 0.386355 0.456844 0.497742 0.044 Uiso 1 1 calc GR . . . .
H8C H 0.273915 0.398400 0.467909 0.044 Uiso 1 1 calc GR . . . .
Bi8 Bi 0.43283(3) 0.40753(2) 0.65537(2) 0.01451(9) Uani 1 1 d . . . . .
C9 C 0.3521(8) 0.2745(6) 0.4211(4) 0.019(2) Uani 1 1 d . U . . .
H9A H 0.270990 0.262262 0.421865 0.029 Uiso 1 1 calc GR . . . .
H9B H 0.378937 0.229715 0.424381 0.029 Uiso 1 1 calc GR . . . .
H9C H 0.373380 0.287620 0.386381 0.029 Uiso 1 1 calc GR . . . .
C10 C 0.7467(8) 0.4481(6) 0.3765(4) 0.021(2) Uani 1 1 d . U . . .
H10 H 0.685925 0.450394 0.351163 0.025 Uiso 1 1 calc R . . . .
C11 C 0.8201(8) 0.5297(6) 0.3974(5) 0.027(3) Uani 1 1 d . U . . .
H11A H 0.875518 0.529792 0.425321 0.041 Uiso 1 1 calc GR . . . .
H11B H 0.774012 0.564596 0.413324 0.041 Uiso 1 1 calc GR . . . .
H11C H 0.857756 0.546977 0.366792 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.8128(11) 0.3941(8) 0.3444(6) 0.044(3) Uani 1 1 d . U . . .
H12A H 0.764744 0.341719 0.332792 0.066 Uiso 1 1 calc GR . . . .
H12B H 0.876100 0.393816 0.367751 0.066 Uiso 1 1 calc GR . . . .
H12C H 0.839726 0.412085 0.312064 0.066 Uiso 1 1 calc GR . . . .
C13 C 0.7971(7) 0.3940(6) 0.5600(4) 0.017(2) Uani 1 1 d . U . . .
H13 H 0.751352 0.378492 0.589952 0.020 Uiso 1 1 calc R . . . .
C14 C 0.8658(8) 0.4766(6) 0.5824(5) 0.026(3) Uani 1 1 d . U . . .
H14A H 0.911534 0.493448 0.553891 0.040 Uiso 1 1 calc GR . . . .
H14B H 0.913884 0.478727 0.614089 0.040 Uiso 1 1 calc GR . . . .
H14C H 0.815955 0.510636 0.593651 0.040 Uiso 1 1 calc GR . . . .
C15 C 0.8723(9) 0.3375(6) 0.5440(5) 0.026(3) Uani 1 1 d . U . . .
H15A H 0.825979 0.284815 0.530761 0.038 Uiso 1 1 calc GR . . . .
H15B H 0.919544 0.340030 0.576138 0.038 Uiso 1 1 calc GR . . . .
H15C H 0.919068 0.351685 0.515049 0.038 Uiso 1 1 calc GR . . . .
C16 C 0.4117(8) 0.1945(5) 0.5249(4) 0.012(2) Uani 1 1 d . U . . .
C17 C 0.4607(8) 0.1454(6) 0.4877(4) 0.015(2) Uani 1 1 d . U . . .
C18 C 0.3926(8) 0.0792(6) 0.4532(4) 0.020(2) Uani 1 1 d . U . . .
H18 H 0.426326 0.045787 0.427945 0.024 Uiso 1 1 calc R . . . .
C19 C 0.2766(8) 0.0601(6) 0.4542(4) 0.019(2) Uani 1 1 d . U . . .
C20 C 0.2307(8) 0.1112(6) 0.4910(4) 0.020(2) Uani 1 1 d . U . . .
H20 H 0.152130 0.100216 0.491860 0.024 Uiso 1 1 calc R . . . .
C21 C 0.2945(8) 0.1784(6) 0.5270(4) 0.018(2) Uani 1 1 d . U . . .
C22 C 0.5844(8) 0.1595(6) 0.4812(4) 0.018(2) Uani 1 1 d . U . . .
H22 H 0.620459 0.207432 0.509623 0.022 Uiso 1 1 calc R . . . .
C23 C 0.6170(8) 0.1750(7) 0.4260(4) 0.025(3) Uani 1 1 d . U . . .
H23A H 0.584626 0.128935 0.396859 0.037 Uiso 1 1 calc GR . . . .
H23B H 0.698085 0.187614 0.425263 0.037 Uiso 1 1 calc GR . . . .
H23C H 0.589227 0.218393 0.420332 0.037 Uiso 1 1 calc GR . . . .
C24 C 0.6297(8) 0.0943(7) 0.4938(5) 0.030(3) Uani 1 1 d . U . . .
H24A H 0.596562 0.045966 0.466805 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.611007 0.088441 0.530588 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.710645 0.106805 0.491994 0.045 Uiso 1 1 calc GR . . . .
C25 C 0.2078(9) -0.0094(6) 0.4143(5) 0.026(3) Uani 1 1 d . U . . .
H25 H 0.257733 -0.043581 0.399642 0.031 Uiso 1 1 calc R . . . .
C26 C 0.1594(10) 0.0130(7) 0.3649(5) 0.039(3) Uani 1 1 d . U . . .
H26A H 0.118036 -0.033786 0.338673 0.059 Uiso 1 1 calc GR . . . .
H26B H 0.220252 0.040596 0.347023 0.059 Uiso 1 1 calc GR . . . .
H26C H 0.109471 0.046386 0.377995 0.059 Uiso 1 1 calc GR . . . .
C27 C 0.1116(9) -0.0571(6) 0.4406(5) 0.033(3) Uani 1 1 d . U . . .
H27A H 0.054594 -0.028366 0.449841 0.049 Uiso 1 1 calc GR . . . .
H27B H 0.140753 -0.066644 0.474028 0.049 Uiso 1 1 calc GR . . . .
H27C H 0.078955 -0.106529 0.414649 0.049 Uiso 1 1 calc GR . . . .
C28 C 0.2312(8) 0.2275(6) 0.5649(4) 0.022(2) Uani 1 1 d . U . . .
H28 H 0.286122 0.276161 0.584037 0.027 Uiso 1 1 calc R . . . .
C29 C 0.1784(9) 0.1868(7) 0.6100(5) 0.036(3) Uani 1 1 d . U . . .
H29A H 0.117229 0.142468 0.593167 0.053 Uiso 1 1 calc GR . . . .
H29B H 0.150119 0.223327 0.637727 0.053 Uiso 1 1 calc GR . . . .
H29C H 0.234967 0.169064 0.627344 0.053 Uiso 1 1 calc GR . . . .
C30 C 0.1410(9) 0.2507(7) 0.5354(5) 0.030(3) Uani 1 1 d . U . . .
H30A H 0.171686 0.270156 0.504132 0.045 Uiso 1 1 calc GR . . . .
H30B H 0.115328 0.291204 0.560816 0.045 Uiso 1 1 calc GR . . . .
H30C H 0.078474 0.205693 0.522302 0.045 Uiso 1 1 calc GR . . . .
C31 C 0.7243(7) 0.1221(5) 0.7790(4) 0.011(2) Uani 1 1 d . U . . .
C32 C 0.6802(8) 0.0431(6) 0.7779(4) 0.016(2) Uani 1 1 d . U . . .
C33 C 0.7511(7) -0.0046(6) 0.7796(4) 0.017(2) Uani 1 1 d . U . . .
H33 H 0.720199 -0.057477 0.778316 0.020 Uiso 1 1 calc R . . . .
C34 C 0.8665(8) 0.0230(6) 0.7830(4) 0.018(2) Uani 1 1 d . U . . .
C35 C 0.9100(8) 0.0992(6) 0.7808(4) 0.016(2) Uani 1 1 d . U . . .
H35 H 0.988281 0.118086 0.781320 0.020 Uiso 1 1 calc R . . . .
C36 C 0.8416(8) 0.1487(6) 0.7778(4) 0.015(2) Uani 1 1 d . U . . .
C37 C 0.5550(8) 0.0081(6) 0.7712(4) 0.019(2) Uani 1 1 d . U . . .
H37 H 0.518061 0.051153 0.772649 0.023 Uiso 1 1 calc R . . . .
C38 C 0.5219(8) -0.0483(6) 0.7153(5) 0.024(3) Uani 1 1 d . U . . .
H38A H 0.541025 -0.020719 0.686377 0.036 Uiso 1 1 calc GR . . . .
H38B H 0.441678 -0.071252 0.712326 0.036 Uiso 1 1 calc GR . . . .
H38C H 0.561669 -0.089075 0.711362 0.036 Uiso 1 1 calc GR . . . .
C39 C 0.5135(8) -0.0301(6) 0.8181(5) 0.021(2) Uani 1 1 d . U . . .
H39C H 0.432060 -0.044432 0.815702 0.031 Uiso 1 1 calc GR . . . .
H39A H 0.540801 0.006247 0.853421 0.031 Uiso 1 1 calc GR . . . .
H39B H 0.541120 -0.076457 0.815158 0.031 Uiso 1 1 calc GR . . . .
C41 C 0.9618(12) -0.0292(8) 0.8474(6) 0.055(4) Uani 1 1 d . U . . .
H41A H 0.891088 -0.053826 0.860041 0.082 Uiso 1 1 calc GR . . . .
H41B H 0.988467 0.023592 0.869914 0.082 Uiso 1 1 calc GR . . . .
H41C H 1.016675 -0.058667 0.850642 0.082 Uiso 1 1 calc GR . . . .
C40 C 0.9453(9) -0.0272(6) 0.7879(5) 0.028(3) Uani 1 1 d . U . . .
H40 H 1.018859 -0.002635 0.775973 0.034 Uiso 1 1 calc R . . . .
C42 C 0.9085(9) -0.1088(6) 0.7527(5) 0.028(3) Uani 1 1 d . U . . .
H42A H 0.887368 -0.107396 0.715367 0.042 Uiso 1 1 calc GR . . . .
H42B H 0.844625 -0.137565 0.768080 0.042 Uiso 1 1 calc GR . . . .
H42C H 0.969676 -0.134098 0.751787 0.042 Uiso 1 1 calc GR . . . .
C43 C 0.8960(8) 0.2306(6) 0.7734(4) 0.017(2) Uani 1 1 d . U . . .
H43 H 0.835064 0.255712 0.768050 0.020 Uiso 1 1 calc R . . . .
C44 C 0.9640(8) 0.2282(6) 0.7224(5) 0.023(2) Uani 1 1 d . U . . .
H44A H 0.918218 0.193347 0.690426 0.034 Uiso 1 1 calc GR . . . .
H44B H 1.029706 0.209482 0.728191 0.034 Uiso 1 1 calc GR . . . .
H44C H 0.987455 0.280124 0.716182 0.034 Uiso 1 1 calc GR . . . .
C45 C 0.9674(8) 0.2804(6) 0.8251(4) 0.021(2) Uani 1 1 d . U . . .
H45A H 0.989784 0.334091 0.822230 0.031 Uiso 1 1 calc GR . . . .
H45B H 1.033643 0.261406 0.828806 0.031 Uiso 1 1 calc GR . . . .
H45C H 0.924178 0.277513 0.857329 0.031 Uiso 1 1 calc GR . . . .
C46 C 0.5235(8) 0.1671(6) 0.8636(4) 0.016(2) Uani 1 1 d . U . . .
C47 C 0.4057(8) 0.1439(5) 0.8637(4) 0.014(2) Uani 1 1 d . U . . .
C48 C 0.3567(8) 0.1177(5) 0.9074(4) 0.015(2) Uani 1 1 d . U . . .
H48 H 0.277960 0.102049 0.906672 0.018 Uiso 1 1 calc R . . . .
C49 C 0.4196(8) 0.1137(5) 0.9524(4) 0.016(2) Uani 1 1 d . U . . .
C50 C 0.5348(8) 0.1395(5) 0.9537(4) 0.014(2) Uani 1 1 d . U . . .
H50 H 0.578978 0.139507 0.984675 0.017 Uiso 1 1 calc R . . . .
C51 C 0.5868(8) 0.1655(5) 0.9095(4) 0.014(2) Uani 1 1 d . U . . .
C52 C 0.3266(8) 0.1453(6) 0.8173(4) 0.020(2) Uani 1 1 d . U . . .
H52 H 0.372374 0.174302 0.792860 0.024 Uiso 1 1 calc R . . . .
C53 C 0.2728(8) 0.0646(7) 0.7822(5) 0.033(3) Uani 1 1 d . U . . .
H53A H 0.217382 0.067964 0.755559 0.049 Uiso 1 1 calc GR . . . .
H53B H 0.236559 0.031760 0.805811 0.049 Uiso 1 1 calc GR . . . .
H53C H 0.329908 0.042351 0.762845 0.049 Uiso 1 1 calc GR . . . .
C54 C 0.2385(8) 0.1878(6) 0.8373(5) 0.024(3) Uani 1 1 d . U . . .
H54A H 0.197100 0.193315 0.805752 0.036 Uiso 1 1 calc GR . . . .
H54B H 0.273963 0.238947 0.860330 0.036 Uiso 1 1 calc GR . . . .
H54C H 0.187362 0.158460 0.858679 0.036 Uiso 1 1 calc GR . . . .
C55 C 0.3580(8) 0.0887(6) 1.0012(4) 0.018(2) Uani 1 1 d . U . . .
H55 H 0.314907 0.127445 1.016334 0.021 Uiso 1 1 calc R . . . .
C56 C 0.2733(9) 0.0096(7) 0.9802(5) 0.034(3) Uani 1 1 d . U . . .
H56C H 0.222271 0.013040 0.951536 0.051 Uiso 1 1 calc GR . . . .
H56B H 0.231045 -0.004272 1.010679 0.051 Uiso 1 1 calc GR . . . .
H56A H 0.313027 -0.029902 0.965271 0.051 Uiso 1 1 calc GR . . . .
C57 C 0.4360(9) 0.0863(6) 1.0483(4) 0.024(3) Uani 1 1 d . U . . .
H57A H 0.474048 0.045039 1.035748 0.036 Uiso 1 1 calc GR . . . .
H57C H 0.392445 0.076318 1.079293 0.036 Uiso 1 1 calc GR . . . .
H57B H 0.490998 0.135890 1.059758 0.036 Uiso 1 1 calc GR . . . .
C58 C 0.7129(8) 0.1931(5) 0.9150(4) 0.014(2) Uani 1 1 d . U . . .
H58 H 0.737103 0.205837 0.879712 0.017 Uiso 1 1 calc R . . . .
C59 C 0.7544(8) 0.2674(6) 0.9611(4) 0.020(2) Uani 1 1 d . U . . .
H59A H 0.834021 0.288414 0.958734 0.030 Uiso 1 1 calc GR . . . .
H59B H 0.741642 0.255233 0.996788 0.030 Uiso 1 1 calc GR . . . .
H59C H 0.713882 0.305600 0.956949 0.030 Uiso 1 1 calc GR . . . .
C60 C 0.7676(8) 0.1296(6) 0.9233(5) 0.025(3) Uani 1 1 d . U . . .
H60A H 0.741493 0.083467 0.893348 0.037 Uiso 1 1 calc GR . . . .
H60B H 0.747731 0.117051 0.958292 0.037 Uiso 1 1 calc GR . . . .
H60C H 0.848464 0.147909 0.923555 0.037 Uiso 1 1 calc GR . . . .
C61 C 0.6730(8) 0.6189(6) 0.8763(4) 0.017(2) Uani 1 1 d . U . . .
C62 C 0.6271(7) 0.6509(5) 0.9237(4) 0.013(2) Uani 1 1 d . U . . .
C63 C 0.6918(8) 0.7117(6) 0.9645(4) 0.018(2) Uani 1 1 d . U . . .
H63 H 0.657554 0.734246 0.995557 0.022 Uiso 1 1 calc R . . . .
C64 C 0.8057(8) 0.7397(6) 0.9602(4) 0.017(2) Uani 1 1 d . U . . .
C65 C 0.8529(8) 0.7050(6) 0.9141(4) 0.018(2) Uani 1 1 d . U . . .
H65 H 0.930259 0.722482 0.910564 0.021 Uiso 1 1 calc R . . . .
C66 C 0.7883(7) 0.6441(5) 0.8724(4) 0.014(2) Uani 1 1 d . U . . .
C67 C 0.5043(8) 0.6243(6) 0.9343(5) 0.019(2) Uani 1 1 d . U . . .
H67 H 0.469370 0.579248 0.903494 0.023 Uiso 1 1 calc R . . . .
C68 C 0.4401(8) 0.6860(6) 0.9363(4) 0.021(2) Uani 1 1 d . U . . .
H68A H 0.453173 0.706783 0.903772 0.031 Uiso 1 1 calc GR . . . .
H68B H 0.465241 0.727640 0.969308 0.031 Uiso 1 1 calc GR . . . .
H68C H 0.360501 0.662994 0.937041 0.031 Uiso 1 1 calc GR . . . .
C69 C 0.4918(9) 0.5969(7) 0.9876(5) 0.033(3) Uani 1 1 d . U . . .
H69A H 0.413329 0.573272 0.990818 0.050 Uiso 1 1 calc GR . . . .
H69B H 0.518630 0.641020 1.018931 0.050 Uiso 1 1 calc GR . . . .
H69C H 0.535327 0.558786 0.987053 0.050 Uiso 1 1 calc GR . . . .
C70 C 0.8754(8) 0.8021(6) 1.0065(4) 0.021(2) Uani 1 1 d . U . . .
H70 H 0.823605 0.829932 1.027930 0.025 Uiso 1 1 calc R . . . .
C71 C 0.9628(10) 0.8626(7) 0.9863(5) 0.037(3) Uani 1 1 d . U . . .
H71A H 1.017438 0.837958 0.966587 0.055 Uiso 1 1 calc GR . . . .
H71B H 1.000432 0.903603 1.017756 0.055 Uiso 1 1 calc GR . . . .
H71C H 0.926147 0.884871 0.961687 0.055 Uiso 1 1 calc GR . . . .
C72 C 0.9261(8) 0.7638(7) 1.0453(5) 0.029(3) Uani 1 1 d . U . . .
H72A H 0.868391 0.722237 1.053774 0.044 Uiso 1 1 calc GR . . . .
H72B H 0.956598 0.802335 1.079300 0.044 Uiso 1 1 calc GR . . . .
H72C H 0.985546 0.742487 1.027611 0.044 Uiso 1 1 calc GR . . . .
C73 C 0.8511(8) 0.6060(6) 0.8269(4) 0.021(2) Uani 1 1 d . U . . .
H73 H 0.796328 0.560386 0.803800 0.025 Uiso 1 1 calc R . . . .
C74 C 0.9440(8) 0.5755(7) 0.8481(5) 0.029(3) Uani 1 1 d . U . . .
H74A H 0.912407 0.538924 0.870004 0.043 Uiso 1 1 calc GR . . . .
H74B H 0.999959 0.618729 0.870845 0.043 Uiso 1 1 calc GR . . . .
H74C H 0.978818 0.549438 0.816941 0.043 Uiso 1 1 calc GR . . . .
C75 C 0.8985(9) 0.6587(7) 0.7894(5) 0.035(3) Uani 1 1 d . U . . .
H75A H 0.933712 0.630490 0.759458 0.052 Uiso 1 1 calc GR . . . .
H75B H 0.953714 0.703935 0.810490 0.052 Uiso 1 1 calc GR . . . .
H75C H 0.838292 0.675492 0.774234 0.052 Uiso 1 1 calc GR . . . .
C76 C 0.4384(8) 0.6031(5) 0.7987(4) 0.014(2) Uani 1 1 d . U . . .
C77 C 0.3252(8) 0.5762(6) 0.8040(4) 0.016(2) Uani 1 1 d . U . . .
C78 C 0.2557(9) 0.6281(6) 0.8075(5) 0.026(3) Uani 1 1 d . U . . .
H78 H 0.178856 0.610232 0.812185 0.031 Uiso 1 1 calc R . . . .
C79 C 0.2968(9) 0.7046(6) 0.8042(5) 0.029(3) Uani 1 1 d . U . . .
C80 C 0.4089(8) 0.7275(6) 0.7950(5) 0.020(2) Uani 1 1 d . U . . .
H80 H 0.437020 0.777810 0.789536 0.024 Uiso 1 1 calc R . . . .
C81 C 0.4815(8) 0.6802(6) 0.7935(4) 0.016(2) Uani 1 1 d . U . . .
C82 C 0.2691(7) 0.4945(6) 0.8072(4) 0.017(2) Uani 1 1 d . U . . .
H82 H 0.327294 0.464628 0.803047 0.020 Uiso 1 1 calc R . . . .
C83 C 0.2198(9) 0.4911(6) 0.8626(5) 0.025(3) Uani 1 1 d . U . . .
H83A H 0.161712 0.519491 0.867825 0.038 Uiso 1 1 calc GR . . . .
H83B H 0.278486 0.514504 0.892064 0.038 Uiso 1 1 calc GR . . . .
H83C H 0.187777 0.437202 0.863141 0.038 Uiso 1 1 calc GR . . . .
C84 C 0.1795(8) 0.4545(6) 0.7598(5) 0.025(3) Uani 1 1 d . U . . .
H84A H 0.211591 0.458905 0.724845 0.037 Uiso 1 1 calc GR . . . .
H84B H 0.117489 0.479373 0.764583 0.037 Uiso 1 1 calc GR . . . .
H84C H 0.152434 0.399896 0.759730 0.037 Uiso 1 1 calc GR . . . .
C85 C 0.2200(10) 0.7591(7) 0.8126(6) 0.041(3) Uani 1 1 d . U . . .
H85 H 0.142242 0.727547 0.812182 0.050 Uiso 1 1 calc R . . . .
C86 C 0.2487(12) 0.8158(8) 0.8688(6) 0.057(4) Uani 1 1 d . U . . .
H86C H 0.318140 0.854251 0.867851 0.085 Uiso 1 1 calc GR . . . .
H86A H 0.257759 0.787761 0.896547 0.085 Uiso 1 1 calc GR . . . .
H86B H 0.188739 0.841879 0.878014 0.085 Uiso 1 1 calc GR . . . .
C87 C 0.2244(11) 0.8019(7) 0.7681(6) 0.052(4) Uani 1 1 d . U . . .
H87A H 0.203453 0.764824 0.732506 0.078 Uiso 1 1 calc GR . . . .
H87B H 0.299955 0.833545 0.767827 0.078 Uiso 1 1 calc GR . . . .
H87C H 0.172628 0.835276 0.774862 0.078 Uiso 1 1 calc GR . . . .
C89 C 0.6132(10) 0.7277(7) 0.7270(5) 0.036(3) Uani 1 1 d . U . . .
H89A H 0.575127 0.681456 0.699284 0.054 Uiso 1 1 calc GR . . . .
H89B H 0.691910 0.742057 0.719710 0.054 Uiso 1 1 calc GR . . . .
H89C H 0.579322 0.770236 0.725496 0.054 Uiso 1 1 calc GR . . . .
C88 C 0.6028(8) 0.7111(6) 0.7845(4) 0.017(2) Uani 1 1 d . U . . .
H88 H 0.641710 0.669675 0.785407 0.021 Uiso 1 1 calc R . . . .
C90 C 0.6588(8) 0.7817(6) 0.8298(4) 0.020(2) Uani 1 1 d . U . . .
H90A H 0.738373 0.796456 0.824540 0.031 Uiso 1 1 calc GR . . . .
H90B H 0.648110 0.769241 0.865515 0.031 Uiso 1 1 calc GR . . . .
H90C H 0.625703 0.824571 0.828358 0.031 Uiso 1 1 calc GR . . . .
C91 C 0.9375(10) 0.6892(8) 0.6363(7) 0.051(4) Uani 1 1 d . U . . .
H91A H 0.864567 0.700291 0.633555 0.076 Uiso 1 1 calc GR . . . .
H91B H 0.937652 0.658904 0.663568 0.076 Uiso 1 1 calc GR . . . .
H91C H 0.952898 0.659874 0.600600 0.076 Uiso 1 1 calc GR . . . .
C92 C 1.0307(10) 0.8020(8) 0.6124(6) 0.042(3) Uani 1 1 d . U . . .
H92A H 0.957723 0.810409 0.603286 0.051 Uiso 1 1 calc R . . . .
H92B H 1.056787 0.773319 0.578726 0.051 Uiso 1 1 calc R . . . .
C93 C 1.1130(10) 0.8784(7) 0.6346(5) 0.039(3) Uani 1 1 d . U . . .
H93A H 1.083677 0.909433 0.666082 0.047 Uiso 1 1 calc R . . . .
H93B H 1.183981 0.870173 0.647026 0.047 Uiso 1 1 calc R . . . .
C94 C 1.2028(13) 0.9927(7) 0.6126(6) 0.058(4) Uani 1 1 d . U . . .
H94A H 1.215415 1.019298 0.582844 0.087 Uiso 1 1 calc GR . . . .
H94B H 1.273878 0.987814 0.626623 0.087 Uiso 1 1 calc GR . . . .
H94C H 1.168474 1.022344 0.642179 0.087 Uiso 1 1 calc GR . . . .
C95 C 0.7836(9) 0.5376(7) 0.9820(5) 0.033(3) Uani 1 1 d . U . . .
H95A H 0.812931 0.582025 0.966570 0.050 Uiso 1 1 calc GR . . . .
H95B H 0.773052 0.555691 1.021021 0.050 Uiso 1 1 calc GR . . . .
H95C H 0.712282 0.507727 0.962715 0.050 Uiso 1 1 calc GR . . . .
C96 C 0.9625(10) 0.5269(8) 1.0035(6) 0.042(3) Uani 1 1 d . U . . .
H96A H 0.952211 0.545464 1.042873 0.051 Uiso 1 1 calc R . . . .
H96B H 0.996408 0.572212 0.989009 0.051 Uiso 1 1 calc R . . . .


_vrf_PLAT307_rf1812d_0m          
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        Bi1 Check 
RESPONSE: Bi-Bi bonds involving Bi1 are not recognised by checkcif - 
the Bi covalent radius used by checkcif is set to 1.48 A
;
_vrf_PLAT308_rf1812d_0m          
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)        Bi3 Check 
RESPONSE: Bi-Bi bonds involving Bi3 are not recognised by checkcif - 
the Bi covalent radius used by checkcif is set to 1.48 A
;



_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
C1 Sn1 2.194(10) . ?
C1 C2 1.414(14) . ?
C1 C6 1.429(13) . ?
O1 C91 1.425(14) . ?
O1 C92 1.397(15) . ?
Bi1 Bi2 3.0136(6) . ?
Bi1 Bi3 3.0187(6) . ?
Bi1 Bi4 3.0095(5) . ?
Sn1 Bi2 2.9433(7) . ?
Sn1 Bi8 2.9034(8) . ?
Sn1 C16 2.219(9) . ?
Bi2 Bi6 2.9399(5) . ?
O2 C93 1.402(14) . ?
O2 C94 1.446(15) . ?
C2 C3 1.414(13) . ?
C2 C7 1.529(13) . ?
Sn2 Bi3 2.9182(8) . ?
Sn2 Bi6 2.9096(8) . ?
Sn2 C31 2.201(9) . ?
Sn2 C46 2.207(10) . ?
Bi3 Bi7 2.9560(5) . ?
O3 C95 1.446(14) . ?
O3 C96 1.373(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(13) . ?
Sn3 Bi4 2.9196(8) . ?
Sn3 Bi7 2.9027(7) . ?
Sn3 C61 2.201(11) . ?
Sn3 C76 2.216(10) . ?
Bi4 Bi8 2.9471(5) . ?
C4 C5 1.402(14) . ?
C4 C10 1.502(13) . ?
Bi5 Bi6 3.0268(6) . ?
Bi5 Bi7 3.0141(6) . ?
Bi5 Bi8 3.0076(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(13) . ?
C6 C13 1.537(13) . ?
C7 H7 1.0000 . ?
C7 C8 1.559(15) . ?
C7 C9 1.544(14) . ?
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 H10 1.0000 . ?
C10 C11 1.526(14) . ?
C10 C12 1.530(15) . ?
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 H13 1.0000 . ?
C13 C14 1.526(14) . ?
C13 C15 1.546(14) . ?
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 C17 1.393(13) . ?
C16 C21 1.419(13) . ?
C17 C18 1.398(14) . ?
C17 C22 1.513(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(13) . ?
C19 C20 1.386(15) . ?
C19 C25 1.497(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.406(14) . ?
C21 C28 1.514(14) . ?
C22 H22 1.0000 . ?
C22 C23 1.521(14) . ?
C22 C24 1.534(14) . ?
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 . ?
C25 C26 1.555(16) . ?
C25 C27 1.556(15) . ?
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 H28 1.0000 . ?
C28 C29 1.566(15) . ?
C28 C30 1.534(15) . ?
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 1.418(13) . ?
C31 C36 1.425(12) . ?
C32 C33 1.391(13) . ?
C32 C37 1.526(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.397(13) . ?
C34 C35 1.390(13) . ?
C34 C40 1.519(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.400(13) . ?
C36 C43 1.526(13) . ?
C37 H37 1.0000 . ?
C37 C38 1.525(15) . ?
C37 C39 1.543(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C40 1.520(18) . ?
C40 H40 1.0000 . ?
C40 C42 1.513(15) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.539(14) . ?
C43 C45 1.535(14) . ?
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 C47 1.424(13) . ?
C46 C51 1.402(14) . ?
C47 C48 1.388(13) . ?
C47 C52 1.529(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(13) . ?
C49 C50 1.395(13) . ?
C49 C55 1.553(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.411(13) . ?
C51 C58 1.522(13) . ?
C52 H52 1.0000 . ?
C52 C53 1.529(16) . ?
C52 C54 1.515(14) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 1.0000 . ?
C55 C56 1.550(14) . ?
C55 C57 1.539(14) . ?
C56 H56C 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56A 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57C 0.9800 . ?
C57 H57B 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.547(14) . ?
C58 C60 1.536(14) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.393(14) . ?
C61 C66 1.408(13) . ?
C62 C63 1.403(14) . ?
C62 C67 1.532(13) . ?
C63 H63 0.9500 . ?
C63 C64 1.400(13) . ?
C64 C65 1.394(15) . ?
C64 C70 1.520(14) . ?
C65 H65 0.9500 . ?
C65 C66 1.418(14) . ?
C66 C73 1.519(14) . ?
C67 H67 1.0000 . ?
C67 C68 1.527(14) . ?
C67 C69 1.535(14) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.540(15) . ?
C70 C72 1.539(15) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73 1.0000 . ?
C73 C74 1.539(14) . ?
C73 C75 1.529(15) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.393(13) . ?
C76 C81 1.428(13) . ?
C77 C78 1.421(14) . ?
C77 C82 1.521(13) . ?
C78 H78 0.9500 . ?
C78 C79 1.400(15) . ?
C79 C80 1.394(14) . ?
C79 C85 1.523(16) . ?
C80 H80 0.9500 . ?
C80 C81 1.389(13) . ?
C81 C88 1.517(13) . ?
C82 H82 1.0000 . ?
C82 C83 1.533(14) . ?
C82 C84 1.544(14) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85 1.0000 . ?
C85 C86 1.53(2) . ?
C85 C87 1.508(19) . ?
C86 H86C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89 C88 1.548(14) . ?
C88 H88 1.0000 . ?
C88 C90 1.527(14) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.506(17) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C96 1.50(2) 2_767 ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?

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
C2 C1 Sn1 119.1(7) . . ?
C2 C1 C6 117.8(9) . . ?
C6 C1 Sn1 122.8(7) . . ?
C92 O1 C91 111.6(10) . . ?
Bi2 Bi1 Bi3 105.189(15) . . ?
Bi4 Bi1 Bi2 103.473(16) . . ?
Bi4 Bi1 Bi3 103.936(16) . . ?
C1 Sn1 Bi2 116.7(3) . . ?
C1 Sn1 Bi8 109.0(3) . . ?
C1 Sn1 C16 102.8(4) . . ?
Bi8 Sn1 Bi2 105.58(2) . . ?
C16 Sn1 Bi2 103.9(2) . . ?
C16 Sn1 Bi8 119.5(2) . . ?
Sn1 Bi2 Bi1 100.293(19) . . ?
Bi6 Bi2 Bi1 104.612(16) . . ?
Bi6 Bi2 Sn1 89.044(18) . . ?
C93 O2 C94 109.4(10) . . ?
C1 C2 C7 122.3(9) . . ?
C3 C2 C1 119.1(9) . . ?
C3 C2 C7 118.5(9) . . ?
Bi6 Sn2 Bi3 107.94(2) . . ?
C31 Sn2 Bi3 117.0(2) . . ?
C31 Sn2 Bi6 107.8(3) . . ?
C31 Sn2 C46 101.7(4) . . ?
C46 Sn2 Bi3 105.1(3) . . ?
C46 Sn2 Bi6 117.6(3) . . ?
Sn2 Bi3 Bi1 97.482(19) . . ?
Sn2 Bi3 Bi7 89.042(18) . . ?
Bi7 Bi3 Bi1 104.903(15) . . ?
C96 O3 C95 112.6(10) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 122.9(9) . . ?
C4 C3 H3 118.5 . . ?
Bi7 Sn3 Bi4 107.65(2) . . ?
C61 Sn3 Bi4 117.3(3) . . ?
C61 Sn3 Bi7 107.5(3) . . ?
C61 Sn3 C76 101.1(4) . . ?
C76 Sn3 Bi4 104.9(3) . . ?
C76 Sn3 Bi7 118.8(2) . . ?
Sn3 Bi4 Bi1 98.601(18) . . ?
Sn3 Bi4 Bi8 88.973(18) . . ?
Bi8 Bi4 Bi1 104.795(16) . . ?
C3 C4 C5 116.6(9) . . ?
C3 C4 C10 122.8(9) . . ?
C5 C4 C10 120.6(9) . . ?
Bi7 Bi5 Bi6 104.717(15) . . ?
Bi8 Bi5 Bi6 104.131(16) . . ?
Bi8 Bi5 Bi7 104.860(16) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 123.0(9) . . ?
C6 C5 H5 118.5 . . ?
Bi2 Bi6 Bi5 103.930(15) . . ?
Sn2 Bi6 Bi2 92.212(18) . . ?
Sn2 Bi6 Bi5 95.809(19) . . ?
C1 C6 C13 121.5(9) . . ?
C5 C6 C1 120.3(9) . . ?
C5 C6 C13 118.2(8) . . ?
C2 C7 H7 108.1 . . ?
C2 C7 C8 111.6(8) . . ?
C2 C7 C9 111.3(9) . . ?
C8 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C9 C7 C8 109.7(8) . . ?
Bi3 Bi7 Bi5 104.373(16) . . ?
Sn3 Bi7 Bi3 91.391(18) . . ?
Sn3 Bi7 Bi5 95.766(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Sn1 Bi8 Bi4 93.444(18) . . ?
Sn1 Bi8 Bi5 96.555(19) . . ?
Bi4 Bi8 Bi5 104.257(15) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10 108.0 . . ?
C4 C10 C11 110.2(9) . . ?
C4 C10 C12 111.4(9) . . ?
C11 C10 H10 108.0 . . ?
C11 C10 C12 111.0(9) . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13 107.6 . . ?
C6 C13 C15 111.3(9) . . ?
C14 C13 C6 111.2(8) . . ?
C14 C13 H13 107.6 . . ?
C14 C13 C15 111.4(8) . . ?
C15 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Sn1 116.8(7) . . ?
C17 C16 C21 120.5(9) . . ?
C21 C16 Sn1 122.5(7) . . ?
C16 C17 C18 118.9(9) . . ?
C16 C17 C22 124.1(9) . . ?
C18 C17 C22 117.0(9) . . ?
C17 C18 H18 118.6 . . ?
C17 C18 C19 122.8(10) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C25 120.3(10) . . ?
C20 C19 C18 116.7(10) . . ?
C20 C19 C25 122.8(9) . . ?
C19 C20 H20 118.3 . . ?
C19 C20 C21 123.3(9) . . ?
C21 C20 H20 118.3 . . ?
C16 C21 C28 125.6(9) . . ?
C20 C21 C16 117.8(10) . . ?
C20 C21 C28 116.6(9) . . ?
C17 C22 H22 106.6 . . ?
C17 C22 C23 113.2(8) . . ?
C17 C22 C24 111.2(8) . . ?
C23 C22 H22 106.6 . . ?
C23 C22 C24 112.1(9) . . ?
C24 C22 H22 106.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25 107.5 . . ?
C19 C25 C26 111.4(9) . . ?
C19 C25 C27 113.4(10) . . ?
C26 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C27 C25 C26 109.4(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 H28 107.3 . . ?
C21 C28 C29 111.3(9) . . ?
C21 C28 C30 114.0(9) . . ?
C29 C28 H28 107.3 . . ?
C30 C28 H28 107.3 . . ?
C30 C28 C29 109.4(9) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Sn2 118.2(6) . . ?
C32 C31 C36 118.0(8) . . ?
C36 C31 Sn2 123.4(7) . . ?
C31 C32 C37 120.8(9) . . ?
C33 C32 C31 120.1(9) . . ?
C33 C32 C37 119.0(9) . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.0(9) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C40 122.7(9) . . ?
C35 C34 C33 118.1(9) . . ?
C35 C34 C40 119.2(9) . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.7(9) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C43 121.9(8) . . ?
C35 C36 C31 119.8(9) . . ?
C35 C36 C43 118.3(8) . . ?
C32 C37 H37 107.4 . . ?
C32 C37 C39 112.0(8) . . ?
C38 C37 C32 110.8(9) . . ?
C38 C37 H37 107.4 . . ?
C38 C37 C39 111.5(9) . . ?
C39 C37 H37 107.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39C C39 H39A 109.5 . . ?
H39C C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
C34 C40 C41 109.8(10) . . ?
C34 C40 H40 107.7 . . ?
C41 C40 H40 107.7 . . ?
C42 C40 C34 114.1(9) . . ?
C42 C40 C41 109.6(10) . . ?
C42 C40 H40 107.7 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C43 H43 107.4 . . ?
C36 C43 C44 110.1(8) . . ?
C36 C43 C45 113.4(8) . . ?
C44 C43 H43 107.4 . . ?
C45 C43 H43 107.4 . . ?
C45 C43 C44 111.0(8) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 Sn2 123.5(7) . . ?
C51 C46 Sn2 118.4(7) . . ?
C51 C46 C47 117.9(9) . . ?
C46 C47 C52 123.5(9) . . ?
C48 C47 C46 120.2(9) . . ?
C48 C47 C52 116.3(8) . . ?
C47 C48 H48 119.0 . . ?
C47 C48 C49 122.0(9) . . ?
C49 C48 H48 119.0 . . ?
C48 C49 C50 118.1(9) . . ?
C48 C49 C55 118.6(8) . . ?
C50 C49 C55 122.9(9) . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 120.9(9) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 C50 120.7(9) . . ?
C46 C51 C58 122.3(8) . . ?
C50 C51 C58 116.9(8) . . ?
C47 C52 H52 106.9 . . ?
C53 C52 C47 112.5(8) . . ?
C53 C52 H52 106.9 . . ?
C54 C52 C47 113.0(9) . . ?
C54 C52 H52 106.9 . . ?
C54 C52 C53 110.3(8) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C49 C55 H55 107.4 . . ?
C56 C55 C49 109.8(9) . . ?
C56 C55 H55 107.4 . . ?
C57 C55 C49 113.9(8) . . ?
C57 C55 H55 107.4 . . ?
C57 C55 C56 110.7(8) . . ?
C55 C56 H56C 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56A 109.5 . . ?
H56C C56 H56B 109.5 . . ?
H56C C56 H56A 109.5 . . ?
H56B C56 H56A 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57C 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57C C57 H57B 109.5 . . ?
C51 C58 H58 107.3 . . ?
C51 C58 C59 112.2(8) . . ?
C51 C58 C60 111.8(8) . . ?
C59 C58 H58 107.3 . . ?
C60 C58 H58 107.3 . . ?
C60 C58 C59 110.6(8) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 Sn3 119.0(7) . . ?
C62 C61 C66 118.4(10) . . ?
C66 C61 Sn3 122.5(8) . . ?
C61 C62 C63 121.0(9) . . ?
C61 C62 C67 123.0(9) . . ?
C63 C62 C67 116.0(9) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 C62 121.4(10) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 C70 120.4(10) . . ?
C65 C64 C63 117.6(10) . . ?
C65 C64 C70 121.9(9) . . ?
C64 C65 H65 119.2 . . ?
C64 C65 C66 121.6(9) . . ?
C66 C65 H65 119.2 . . ?
C61 C66 C65 119.8(9) . . ?
C61 C66 C73 123.5(9) . . ?
C65 C66 C73 116.5(9) . . ?
C62 C67 H67 107.6 . . ?
C62 C67 C69 110.9(9) . . ?
C68 C67 C62 113.5(8) . . ?
C68 C67 H67 107.6 . . ?
C68 C67 C69 109.3(9) . . ?
C69 C67 H67 107.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C64 C70 H70 107.1 . . ?
C64 C70 C71 113.3(9) . . ?
C64 C70 C72 109.1(9) . . ?
C71 C70 H70 107.1 . . ?
C72 C70 H70 107.1 . . ?
C72 C70 C71 113.0(9) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C66 C73 H73 106.9 . . ?
C66 C73 C74 113.4(9) . . ?
C66 C73 C75 112.6(9) . . ?
C74 C73 H73 106.9 . . ?
C75 C73 H73 106.9 . . ?
C75 C73 C74 109.7(9) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 Sn3 123.1(7) . . ?
C77 C76 C81 119.9(9) . . ?
C81 C76 Sn3 116.5(6) . . ?
C76 C77 C78 118.9(9) . . ?
C76 C77 C82 124.7(9) . . ?
C78 C77 C82 116.4(8) . . ?
C77 C78 H78 119.0 . . ?
C79 C78 C77 122.0(10) . . ?
C79 C78 H78 119.0 . . ?
C78 C79 C85 119.6(10) . . ?
C80 C79 C78 117.2(10) . . ?
C80 C79 C85 123.2(10) . . ?
C79 C80 H80 118.5 . . ?
C81 C80 C79 123.0(10) . . ?
C81 C80 H80 118.5 . . ?
C76 C81 C88 122.1(8) . . ?
C80 C81 C76 118.7(9) . . ?
C80 C81 C88 119.1(9) . . ?
C77 C82 H82 107.3 . . ?
C77 C82 C83 112.7(9) . . ?
C77 C82 C84 111.3(8) . . ?
C83 C82 H82 107.3 . . ?
C83 C82 C84 110.6(8) . . ?
C84 C82 H82 107.3 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C79 C85 H85 108.0 . . ?
C79 C85 C86 109.7(11) . . ?
C86 C85 H85 108.0 . . ?
C87 C85 C79 112.6(12) . . ?
C87 C85 H85 108.0 . . ?
C87 C85 C86 110.5(11) . . ?
C85 C86 H86C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86C C86 H86A 109.5 . . ?
H86C C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
C81 C88 C89 109.7(8) . . ?
C81 C88 H88 107.5 . . ?
C81 C88 C90 112.2(9) . . ?
C89 C88 H88 107.5 . . ?
C90 C88 C89 112.1(8) . . ?
C90 C88 H88 107.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O1 C91 H91A 109.5 . . ?
O1 C91 H91B 109.5 . . ?
O1 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O1 C92 H92A 110.0 . . ?
O1 C92 H92B 110.0 . . ?
O1 C92 C93 108.3(11) . . ?
H92A C92 H92B 108.4 . . ?
C93 C92 H92A 110.0 . . ?
C93 C92 H92B 110.0 . . ?
O2 C93 C92 107.5(11) . . ?
O2 C93 H93A 110.2 . . ?
O2 C93 H93B 110.2 . . ?
C92 C93 H93A 110.2 . . ?
C92 C93 H93B 110.2 . . ?
H93A C93 H93B 108.5 . . ?
O2 C94 H94A 109.5 . . ?
O2 C94 H94B 109.5 . . ?
O2 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O3 C95 H95A 109.5 . . ?
O3 C95 H95B 109.5 . . ?
O3 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O3 C96 C96 109.7(14) . 2_767 ?
O3 C96 H96A 109.7 . . ?
O3 C96 H96B 109.7 . . ?
C96 C96 H96A 109.7 2_767 . ?
C96 C96 H96B 109.7 2_767 . ?
H96A C96 H96B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -2.1(16) . . . . ?
C1 C2 C7 C8 120.0(11) . . . . ?
C1 C2 C7 C9 -117.2(11) . . . . ?
C1 C6 C13 C14 -121.4(11) . . . . ?
C1 C6 C13 C15 113.9(11) . . . . ?
O1 C92 C93 O2 174.5(10) . . . . ?
Sn1 C1 C2 C3 -170.9(7) . . . . ?
Sn1 C1 C2 C7 11.4(14) . . . . ?
Sn1 C1 C6 C5 169.7(8) . . . . ?
Sn1 C1 C6 C13 -12.4(14) . . . . ?
Sn1 C16 C17 C18 -176.7(7) . . . . ?
Sn1 C16 C17 C22 2.1(12) . . . . ?
Sn1 C16 C21 C20 176.1(7) . . . . ?
Sn1 C16 C21 C28 -3.9(14) . . . . ?
C2 C1 C6 C5 -4.5(16) . . . . ?
C2 C1 C6 C13 173.4(9) . . . . ?
C2 C3 C4 C5 1.5(16) . . . . ?
C2 C3 C4 C10 -179.9(10) . . . . ?
Sn2 C31 C32 C33 -167.5(8) . . . . ?
Sn2 C31 C32 C37 16.3(12) . . . . ?
Sn2 C31 C36 C35 165.6(8) . . . . ?
Sn2 C31 C36 C43 -14.3(13) . . . . ?
Sn2 C46 C47 C48 174.2(7) . . . . ?
Sn2 C46 C47 C52 -5.4(14) . . . . ?
Sn2 C46 C51 C50 -175.0(7) . . . . ?
Sn2 C46 C51 C58 6.4(13) . . . . ?
C3 C2 C7 C8 -57.8(13) . . . . ?
C3 C2 C7 C9 65.1(12) . . . . ?
C3 C4 C5 C6 -2.4(16) . . . . ?
C3 C4 C10 C11 123.4(11) . . . . ?
C3 C4 C10 C12 -112.9(12) . . . . ?
Sn3 C61 C62 C63 -170.2(7) . . . . ?
Sn3 C61 C62 C67 8.2(12) . . . . ?
Sn3 C61 C66 C65 170.8(7) . . . . ?
Sn3 C61 C66 C73 -13.4(13) . . . . ?
Sn3 C76 C77 C78 168.0(8) . . . . ?
Sn3 C76 C77 C82 -11.1(14) . . . . ?
Sn3 C76 C81 C80 -171.0(8) . . . . ?
Sn3 C76 C81 C88 11.0(13) . . . . ?
C4 C5 C6 C1 4.0(17) . . . . ?
C4 C5 C6 C13 -173.9(10) . . . . ?
C5 C4 C10 C11 -58.0(13) . . . . ?
C5 C4 C10 C12 65.7(14) . . . . ?
C5 C6 C13 C14 56.6(13) . . . . ?
C5 C6 C13 C15 -68.2(12) . . . . ?
C6 C1 C2 C3 3.5(15) . . . . ?
C6 C1 C2 C7 -174.2(10) . . . . ?
C7 C2 C3 C4 175.7(10) . . . . ?
C10 C4 C5 C6 178.9(10) . . . . ?
C16 C17 C18 C19 0.1(15) . . . . ?
C16 C17 C22 C23 -113.6(11) . . . . ?
C16 C17 C22 C24 119.1(11) . . . . ?
C16 C21 C28 C29 -109.4(11) . . . . ?
C16 C21 C28 C30 126.2(11) . . . . ?
C17 C16 C21 C20 0.8(14) . . . . ?
C17 C16 C21 C28 -179.2(10) . . . . ?
C17 C18 C19 C20 1.2(15) . . . . ?
C17 C18 C19 C25 176.9(10) . . . . ?
C18 C17 C22 C23 65.2(12) . . . . ?
C18 C17 C22 C24 -62.0(12) . . . . ?
C18 C19 C20 C21 -1.5(15) . . . . ?
C18 C19 C25 C26 -98.5(12) . . . . ?
C18 C19 C25 C27 137.6(10) . . . . ?
C19 C20 C21 C16 0.5(15) . . . . ?
C19 C20 C21 C28 -179.4(10) . . . . ?
C20 C19 C25 C26 76.9(13) . . . . ?
C20 C19 C25 C27 -46.9(14) . . . . ?
C20 C21 C28 C29 70.5(12) . . . . ?
C20 C21 C28 C30 -53.8(13) . . . . ?
C21 C16 C17 C18 -1.2(14) . . . . ?
C21 C16 C17 C22 177.7(9) . . . . ?
C22 C17 C18 C19 -178.8(9) . . . . ?
C25 C19 C20 C21 -177.1(10) . . . . ?
C31 C32 C33 C34 0.8(16) . . . . ?
C31 C32 C37 C38 110.6(11) . . . . ?
C31 C32 C37 C39 -124.2(10) . . . . ?
C31 C36 C43 C44 -122.0(10) . . . . ?
C31 C36 C43 C45 112.9(11) . . . . ?
C32 C31 C36 C35 -6.0(14) . . . . ?
C32 C31 C36 C43 174.1(9) . . . . ?
C32 C33 C34 C35 -4.6(16) . . . . ?
C32 C33 C34 C40 176.8(10) . . . . ?
C33 C32 C37 C38 -65.6(12) . . . . ?
C33 C32 C37 C39 59.6(13) . . . . ?
C33 C34 C35 C36 3.0(15) . . . . ?
C33 C34 C40 C41 -83.6(13) . . . . ?
C33 C34 C40 C42 39.9(15) . . . . ?
C34 C35 C36 C31 2.3(16) . . . . ?
C34 C35 C36 C43 -177.8(9) . . . . ?
C35 C34 C40 C41 97.7(12) . . . . ?
C35 C34 C40 C42 -138.7(11) . . . . ?
C35 C36 C43 C44 58.1(12) . . . . ?
C35 C36 C43 C45 -67.0(12) . . . . ?
C36 C31 C32 C33 4.5(14) . . . . ?
C36 C31 C32 C37 -171.6(9) . . . . ?
C37 C32 C33 C34 177.0(10) . . . . ?
C40 C34 C35 C36 -178.3(10) . . . . ?
C46 C47 C48 C49 0.5(16) . . . . ?
C46 C47 C52 C53 106.1(11) . . . . ?
C46 C47 C52 C54 -128.2(10) . . . . ?
C46 C51 C58 C59 112.3(11) . . . . ?
C46 C51 C58 C60 -122.8(10) . . . . ?
C47 C46 C51 C50 1.9(15) . . . . ?
C47 C46 C51 C58 -176.7(9) . . . . ?
C47 C48 C49 C50 2.2(15) . . . . ?
C47 C48 C49 C55 176.2(9) . . . . ?
C48 C47 C52 C53 -73.4(12) . . . . ?
C48 C47 C52 C54 52.3(12) . . . . ?
C48 C49 C50 C51 -2.9(15) . . . . ?
C48 C49 C55 C56 55.1(12) . . . . ?
C48 C49 C55 C57 179.9(9) . . . . ?
C49 C50 C51 C46 0.8(15) . . . . ?
C49 C50 C51 C58 179.5(9) . . . . ?
C50 C49 C55 C56 -131.2(10) . . . . ?
C50 C49 C55 C57 -6.4(14) . . . . ?
C50 C51 C58 C59 -66.4(11) . . . . ?
C50 C51 C58 C60 58.6(12) . . . . ?
C51 C46 C47 C48 -2.6(15) . . . . ?
C51 C46 C47 C52 177.9(9) . . . . ?
C52 C47 C48 C49 -179.9(9) . . . . ?
C55 C49 C50 C51 -176.6(9) . . . . ?
C61 C62 C63 C64 -3.2(15) . . . . ?
C61 C62 C67 C68 -114.3(11) . . . . ?
C61 C62 C67 C69 122.2(11) . . . . ?
C61 C66 C73 C74 -121.0(11) . . . . ?
C61 C66 C73 C75 113.7(11) . . . . ?
C62 C61 C66 C65 -5.0(14) . . . . ?
C62 C61 C66 C73 170.9(9) . . . . ?
C62 C63 C64 C65 -0.2(14) . . . . ?
C62 C63 C64 C70 -176.1(9) . . . . ?
C63 C62 C67 C68 64.2(12) . . . . ?
C63 C62 C67 C69 -59.3(12) . . . . ?
C63 C64 C65 C66 0.9(14) . . . . ?
C63 C64 C70 C71 -140.6(10) . . . . ?
C63 C64 C70 C72 92.7(11) . . . . ?
C64 C65 C66 C61 1.7(15) . . . . ?
C64 C65 C66 C73 -174.4(9) . . . . ?
C65 C64 C70 C71 43.7(14) . . . . ?
C65 C64 C70 C72 -83.0(12) . . . . ?
C65 C66 C73 C74 55.0(12) . . . . ?
C65 C66 C73 C75 -70.3(12) . . . . ?
C66 C61 C62 C63 5.8(14) . . . . ?
C66 C61 C62 C67 -175.8(9) . . . . ?
C67 C62 C63 C64 178.3(9) . . . . ?
C70 C64 C65 C66 176.8(9) . . . . ?
C76 C77 C78 C79 1.8(17) . . . . ?
C76 C77 C82 C83 115.3(11) . . . . ?
C76 C77 C82 C84 -119.8(11) . . . . ?
C76 C81 C88 C89 113.6(11) . . . . ?
C76 C81 C88 C90 -121.1(11) . . . . ?
C77 C76 C81 C80 1.3(15) . . . . ?
C77 C76 C81 C88 -176.7(10) . . . . ?
C77 C78 C79 C80 2.6(18) . . . . ?
C77 C78 C79 C85 -175.3(12) . . . . ?
C78 C77 C82 C83 -63.8(12) . . . . ?
C78 C77 C82 C84 61.1(12) . . . . ?
C78 C79 C80 C81 -5.3(18) . . . . ?
C78 C79 C85 C86 106.0(13) . . . . ?
C78 C79 C85 C87 -130.6(12) . . . . ?
C79 C80 C81 C76 3.4(17) . . . . ?
C79 C80 C81 C88 -178.6(11) . . . . ?
C80 C79 C85 C86 -71.8(16) . . . . ?
C80 C79 C85 C87 51.7(17) . . . . ?
C80 C81 C88 C89 -64.4(13) . . . . ?
C80 C81 C88 C90 60.9(12) . . . . ?
C81 C76 C77 C78 -3.8(15) . . . . ?
C81 C76 C77 C82 177.1(9) . . . . ?
C82 C77 C78 C79 -179.0(10) . . . . ?
C85 C79 C80 C81 172.5(12) . . . . ?
C91 O1 C92 C93 175.3(10) . . . . ?
C94 O2 C93 C92 176.2(11) . . . . ?
C95 O3 C96 C96 178.5(14) . . . 2_767 ?

_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_rf1974_0m
_database_code_depnum_ccdc_archive 'CCDC 2072050'
loop_
_audit_author_name
_audit_author_address
'Roland C Fischer'
;Graz University of Technology
Austria
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_audit_creation_date             2020-10-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H102 Sn3'
_chemical_formula_sum            'C72 H102 Sn3'
_chemical_formula_weight         1323.60
_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'
Sn Sn -0.6537 1.4246 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.8602(7)
_cell_length_b                   25.223(2)
_cell_length_c                   22.4048(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.905(3)
_cell_angle_gamma                90
_cell_volume                     6677.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    249.95
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1290 before and 0.0464 after correction.
The Ratio of minimum to maximum transmission is 0.9171.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52712
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.029
_diffrn_reflns_theta_min         2.046
_diffrn_ambient_temperature      249.95
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_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           0.99
_diffrn_source_power             0.0495
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6928
_reflns_number_total             8870
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         1.556
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         8870
_refine_ls_number_restraints     1092
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+12.6516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0713
_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
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A
\\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim
C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim
C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim
C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim
C34A \\sim C35A \\sim C36A: within 2A with sigma of 0.015 and sigma for
terminal atoms of 0.03 within 2A
3. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=
 Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
 Sof(C13A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(H17A)=Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22A)=
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=1-FVAR(2)
 Sof(C13)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=
 Sof(C18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=
 Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(2)
 Sof(C25A)=Sof(C26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=
 Sof(H29A)=Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=
 Sof(H32F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34A)=
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=1-FVAR(3)
 Sof(C25)=Sof(C26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=
 Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=
 Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C19(H19), C22(H22), C31(H31), C34(H34), C7A(H7A),
 C10A(H10A), C19A(H19A), C22A(H22A), C31A(H31A), C34A(H34A)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28),
 C29(H29), C3A(H3A), C4A(H4A), C5A(H5A), C15A(H15A), C16A(H16A), C17A(H17A),
 C27A(H27A), C28A(H28A), C29A(H29A)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C11A(H11D,H11E,H11F),
 C12A(H12D,H12E,H12F), C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F), C23A(H23D,
 H23E,H23F), C24A(H24D,H24E,H24F), C32A(H32D,H32E,H32F), C33A(H33D,H33E,H33F),
 C35A(H35D,H35E,H35F), C36A(H36D,H36E,H36F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.5000 0.73911(2) 0.7500 0.03519(6) Uani 1 2 d S T P A .
Sn2 Sn 0.49540(2) 0.63698(2) 0.68527(2) 0.03793(6) Uani 1 1 d . . . . .
C1 C 0.6412(8) 0.7954(4) 0.7739(3) 0.0421(15) Uani 0.715(7) 1 d . U P A 1
C2 C 0.7406(5) 0.7953(3) 0.7431(3) 0.0547(14) Uani 0.715(7) 1 d . U P A 1
C3 C 0.8322(5) 0.8271(3) 0.7638(4) 0.0759(18) Uani 0.715(7) 1 d . U P A 1
H3 H 0.8985 0.8269 0.7437 0.091 Uiso 0.715(7) 1 calc R U P A 1
C4 C 0.8264(7) 0.8588(3) 0.8134(4) 0.091(2) Uani 0.715(7) 1 d . U P A 1
H4 H 0.8897 0.8789 0.8279 0.109 Uiso 0.715(7) 1 calc R U P A 1
C5 C 0.7276(6) 0.8611(3) 0.8420(3) 0.0788(18) Uani 0.715(7) 1 d . U P A 1
H5 H 0.7237 0.8838 0.8750 0.095 Uiso 0.715(7) 1 calc R U P A 1
C6 C 0.6343(7) 0.8306(3) 0.8227(3) 0.0538(15) Uani 0.715(7) 1 d . U P A 1
C7 C 0.7534(5) 0.7630(3) 0.6872(3) 0.0656(15) Uani 0.715(7) 1 d . U P A 1
H7 H 0.6786 0.7474 0.6744 0.079 Uiso 0.715(7) 1 calc R U P A 1
C8 C 0.8363(6) 0.7176(3) 0.6987(4) 0.100(2) Uani 0.715(7) 1 d . U P A 1
H8A H 0.8415 0.6977 0.6620 0.150 Uiso 0.715(7) 1 calc R U P A 1
H8B H 0.8102 0.6944 0.7292 0.150 Uiso 0.715(7) 1 calc R U P A 1
H8C H 0.9103 0.7316 0.7123 0.150 Uiso 0.715(7) 1 calc R U P A 1
C9 C 0.7905(8) 0.7961(4) 0.6348(4) 0.122(3) Uani 0.715(7) 1 d . U P A 1
H9A H 0.7905 0.7740 0.5993 0.183 Uiso 0.715(7) 1 calc R U P A 1
H9B H 0.8660 0.8099 0.6450 0.183 Uiso 0.715(7) 1 calc R U P A 1
H9C H 0.7382 0.8254 0.6269 0.183 Uiso 0.715(7) 1 calc R U P A 1
C10 C 0.5262(7) 0.8395(3) 0.8537(4) 0.0653(18) Uani 0.715(7) 1 d . U P A 1
H10 H 0.4763 0.8085 0.8451 0.078 Uiso 0.715(7) 1 calc R U P A 1
C11 C 0.4629(9) 0.8892(5) 0.8288(5) 0.089(3) Uani 0.715(7) 1 d . U P A 1
H11A H 0.4387 0.8839 0.7868 0.133 Uiso 0.715(7) 1 calc R U P A 1
H11B H 0.5128 0.9196 0.8331 0.133 Uiso 0.715(7) 1 calc R U P A 1
H11C H 0.3972 0.8953 0.8509 0.133 Uiso 0.715(7) 1 calc R U P A 1
C12 C 0.5468(7) 0.8448(3) 0.9219(3) 0.089(2) Uani 0.715(7) 1 d . U P A 1
H12A H 0.5866 0.8777 0.9317 0.134 Uiso 0.715(7) 1 calc R U P A 1
H12B H 0.5921 0.8152 0.9377 0.134 Uiso 0.715(7) 1 calc R U P A 1
H12C H 0.4748 0.8450 0.9394 0.134 Uiso 0.715(7) 1 calc R U P A 1
C13 C 0.6464(8) 0.6184(6) 0.6338(5) 0.055(2) Uani 0.665(8) 1 d . U P B 1
C14 C 0.6443(6) 0.6393(3) 0.5755(3) 0.0681(17) Uani 0.665(8) 1 d . U P B 1
C15 C 0.7359(8) 0.6301(4) 0.5414(4) 0.092(2) Uani 0.665(8) 1 d . U P B 1
H15 H 0.7354 0.6444 0.5027 0.110 Uiso 0.665(8) 1 calc R U P B 1
C16 C 0.8256(8) 0.6006(4) 0.5640(4) 0.108(3) Uani 0.665(8) 1 d . U P B 1
H16 H 0.8870 0.5952 0.5409 0.130 Uiso 0.665(8) 1 calc R U P B 1
C17 C 0.8276(7) 0.5786(4) 0.6206(4) 0.094(2) Uani 0.665(8) 1 d . U P B 1
H17 H 0.8902 0.5583 0.6356 0.113 Uiso 0.665(8) 1 calc R U P B 1
C18 C 0.7380(7) 0.5863(5) 0.6553(4) 0.0654(19) Uani 0.665(8) 1 d . U P B 1
C19 C 0.5470(7) 0.6719(3) 0.5463(3) 0.0673(18) Uani 0.665(8) 1 d . U P B 1
H19 H 0.4934 0.6780 0.5771 0.081 Uiso 0.665(8) 1 calc R U P B 1
C20 C 0.4834(8) 0.6418(4) 0.4952(4) 0.092(2) Uani 0.665(8) 1 d . U P B 1
H20A H 0.4201 0.6630 0.4785 0.138 Uiso 0.665(8) 1 calc R U P B 1
H20B H 0.4555 0.6086 0.5102 0.138 Uiso 0.665(8) 1 calc R U P B 1
H20C H 0.5339 0.6345 0.4644 0.138 Uiso 0.665(8) 1 calc R U P B 1
C21 C 0.5853(8) 0.7258(3) 0.5260(4) 0.092(2) Uani 0.665(8) 1 d . U P B 1
H21A H 0.6382 0.7213 0.4957 0.137 Uiso 0.665(8) 1 calc R U P B 1
H21B H 0.6220 0.7448 0.5600 0.137 Uiso 0.665(8) 1 calc R U P B 1
H21C H 0.5202 0.7459 0.5094 0.137 Uiso 0.665(8) 1 calc R U P B 1
C22 C 0.7441(15) 0.5597(8) 0.7166(5) 0.081(3) Uani 0.665(8) 1 d . U P B 1
H22 H 0.6805 0.5705 0.7398 0.097 Uiso 0.665(8) 1 calc R U P B 1
C23 C 0.8526(12) 0.5777(6) 0.7446(7) 0.148(5) Uani 0.665(8) 1 d . U P B 1
H23A H 0.9119 0.5691 0.7189 0.223 Uiso 0.665(8) 1 calc R U P B 1
H23B H 0.8680 0.5603 0.7830 0.223 Uiso 0.665(8) 1 calc R U P B 1
H23C H 0.8503 0.6158 0.7504 0.223 Uiso 0.665(8) 1 calc R U P B 1
C24 C 0.7462(9) 0.4993(7) 0.7063(9) 0.130(4) Uani 0.665(8) 1 d . U P B 1
H24A H 0.8030 0.4908 0.6791 0.195 Uiso 0.665(8) 1 calc R U P B 1
H24B H 0.6725 0.4877 0.6891 0.195 Uiso 0.665(8) 1 calc R U P B 1
H24C H 0.7644 0.4815 0.7443 0.195 Uiso 0.665(8) 1 calc R U P B 1
C25 C 0.3551(9) 0.6024(5) 0.6306(6) 0.051(2) Uani 0.707(7) 1 d . U P B 1
C26 C 0.3685(7) 0.5492(3) 0.6122(3) 0.0669(18) Uani 0.707(7) 1 d . U P B 1
C27 C 0.2853(7) 0.5266(2) 0.5711(3) 0.092(2) Uani 0.707(7) 1 d . U P B 1
H27 H 0.2933 0.4912 0.5590 0.111 Uiso 0.707(7) 1 calc R U P B 1
C28 C 0.1937(7) 0.5550(3) 0.5485(3) 0.099(2) Uani 0.707(7) 1 d . U P B 1
H28 H 0.1407 0.5398 0.5200 0.119 Uiso 0.707(7) 1 calc R U P B 1
C29 C 0.1796(6) 0.6062(3) 0.5679(3) 0.0815(19) Uani 0.707(7) 1 d . U P B 1
H29 H 0.1145 0.6251 0.5536 0.098 Uiso 0.707(7) 1 calc R U P B 1
C30 C 0.2599(7) 0.6309(4) 0.6084(4) 0.0575(18) Uani 0.707(7) 1 d . U P B 1
C31 C 0.4658(8) 0.5138(5) 0.6360(6) 0.073(2) Uani 0.707(7) 1 d . U P B 1
H31 H 0.5151 0.5356 0.6642 0.088 Uiso 0.707(7) 1 calc R U P B 1
C32 C 0.4272(14) 0.4645(8) 0.6725(10) 0.117(5) Uani 0.707(7) 1 d . U P B 1
H32A H 0.3719 0.4441 0.6477 0.175 Uiso 0.707(7) 1 calc R U P B 1
H32B H 0.3937 0.4767 0.7080 0.175 Uiso 0.707(7) 1 calc R U P B 1
H32C H 0.4923 0.4424 0.6841 0.175 Uiso 0.707(7) 1 calc R U P B 1
C33 C 0.5392(8) 0.4967(5) 0.5846(5) 0.104(3) Uani 0.707(7) 1 d . U P B 1
H33A H 0.4924 0.4775 0.5543 0.157 Uiso 0.707(7) 1 calc R U P B 1
H33B H 0.6005 0.4741 0.6009 0.157 Uiso 0.707(7) 1 calc R U P B 1
H33C H 0.5702 0.5280 0.5668 0.157 Uiso 0.707(7) 1 calc R U P B 1
C34 C 0.234(2) 0.6869(12) 0.6260(9) 0.060(3) Uani 0.707(7) 1 d . U P B 1
H34 H 0.2813 0.6947 0.6634 0.071 Uiso 0.707(7) 1 calc R U P B 1
C35 C 0.1134(5) 0.6977(3) 0.6382(3) 0.0785(19) Uani 0.707(7) 1 d . U P B 1
H35A H 0.1091 0.7315 0.6584 0.118 Uiso 0.707(7) 1 calc R U P B 1
H35B H 0.0870 0.6698 0.6634 0.118 Uiso 0.707(7) 1 calc R U P B 1
H35C H 0.0663 0.6986 0.6006 0.118 Uiso 0.707(7) 1 calc R U P B 1
C36 C 0.2678(6) 0.7259(2) 0.5784(3) 0.0815(18) Uani 0.707(7) 1 d . U P B 1
H36A H 0.3490 0.7242 0.5759 0.122 Uiso 0.707(7) 1 calc R U P B 1
H36B H 0.2468 0.7616 0.5892 0.122 Uiso 0.707(7) 1 calc R U P B 1
H36C H 0.2292 0.7167 0.5398 0.122 Uiso 0.707(7) 1 calc R U P B 1
C1A C 0.651(2) 0.7897(10) 0.7565(8) 0.042(3) Uani 0.285(7) 1 d . U P A 2
C2A C 0.7321(14) 0.7895(7) 0.7160(8) 0.054(3) Uani 0.285(7) 1 d . U P A 2
C3A C 0.8263(12) 0.8215(6) 0.7265(8) 0.070(3) Uani 0.285(7) 1 d . U P A 2
H3A H 0.8814 0.8221 0.6988 0.083 Uiso 0.285(7) 1 calc R U P A 2
C4A C 0.8402(16) 0.8525(8) 0.7771(10) 0.075(3) Uani 0.285(7) 1 d . U P A 2
H4A H 0.9081 0.8715 0.7845 0.090 Uiso 0.285(7) 1 calc R U P A 2
C5A C 0.7613(17) 0.8568(7) 0.8166(9) 0.070(3) Uani 0.285(7) 1 d . U P A 2
H5A H 0.7707 0.8796 0.8499 0.084 Uiso 0.285(7) 1 calc R U P A 2
C6A C 0.6603(15) 0.8241(8) 0.8049(9) 0.052(3) Uani 0.285(7) 1 d . U P A 2
C7A C 0.7201(14) 0.7602(7) 0.6577(8) 0.071(3) Uani 0.285(7) 1 d . U P A 2
H7A H 0.6472 0.7408 0.6542 0.086 Uiso 0.285(7) 1 calc R U P A 2
C8A C 0.8164(16) 0.7210(7) 0.6522(10) 0.101(5) Uani 0.285(7) 1 d . U P A 2
H8AA H 0.8058 0.7031 0.6138 0.152 Uiso 0.285(7) 1 calc R U P A 2
H8AB H 0.8166 0.6950 0.6842 0.152 Uiso 0.285(7) 1 calc R U P A 2
H8AC H 0.8879 0.7398 0.6551 0.152 Uiso 0.285(7) 1 calc R U P A 2
C9A C 0.7206(19) 0.8018(9) 0.6057(10) 0.110(6) Uani 0.285(7) 1 d . U P A 2
H9AA H 0.7379 0.7840 0.5692 0.164 Uiso 0.285(7) 1 calc R U P A 2
H9AB H 0.7775 0.8286 0.6162 0.164 Uiso 0.285(7) 1 calc R U P A 2
H9AC H 0.6468 0.8184 0.5996 0.164 Uiso 0.285(7) 1 calc R U P A 2
C10A C 0.5725(16) 0.8323(8) 0.8496(10) 0.060(3) Uani 0.285(7) 1 d . U P A 2
H10A H 0.5156 0.8037 0.8433 0.072 Uiso 0.285(7) 1 calc R U P A 2
C11A C 0.614(2) 0.8326(10) 0.9153(9) 0.111(6) Uani 0.285(7) 1 d . U P A 2
H11D H 0.6595 0.8012 0.9246 0.167 Uiso 0.285(7) 1 calc R U P A 2
H11E H 0.5498 0.8327 0.9393 0.167 Uiso 0.285(7) 1 calc R U P A 2
H11F H 0.6596 0.8640 0.9243 0.167 Uiso 0.285(7) 1 calc R U P A 2
C12A C 0.509(2) 0.8866(14) 0.8397(14) 0.092(6) Uani 0.285(7) 1 d . U P A 2
H12D H 0.5602 0.9153 0.8521 0.138 Uiso 0.285(7) 1 calc R U P A 2
H12E H 0.4444 0.8873 0.8634 0.138 Uiso 0.285(7) 1 calc R U P A 2
H12F H 0.4837 0.8906 0.7977 0.138 Uiso 0.285(7) 1 calc R U P A 2
C13A C 0.6151(16) 0.6163(11) 0.6226(10) 0.051(3) Uani 0.335(8) 1 d . U P B 2
C14A C 0.5928(14) 0.6359(8) 0.5629(7) 0.067(3) Uani 0.335(8) 1 d . U P B 2
C15A C 0.6708(15) 0.6220(6) 0.5212(7) 0.086(3) Uani 0.335(8) 1 d . U P B 2
H15A H 0.6564 0.6327 0.4811 0.103 Uiso 0.335(8) 1 calc R U P B 2
C16A C 0.7649(16) 0.5940(8) 0.5372(7) 0.094(3) Uani 0.335(8) 1 d . U P B 2
H16A H 0.8159 0.5872 0.5082 0.112 Uiso 0.335(8) 1 calc R U P B 2
C17A C 0.7888(14) 0.5754(7) 0.5933(8) 0.082(3) Uani 0.335(8) 1 d . U P B 2
H17A H 0.8544 0.5553 0.6035 0.098 Uiso 0.335(8) 1 calc R U P B 2
C18A C 0.7081(15) 0.5876(10) 0.6383(8) 0.065(3) Uani 0.335(8) 1 d . U P B 2
C19A C 0.4885(14) 0.6641(7) 0.5402(7) 0.069(3) Uani 0.335(8) 1 d . U P B 2
H19A H 0.4456 0.6724 0.5750 0.082 Uiso 0.335(8) 1 calc R U P B 2
C20A C 0.4112(17) 0.6295(8) 0.4966(7) 0.101(5) Uani 0.335(8) 1 d . U P B 2
H20D H 0.3459 0.6501 0.4812 0.152 Uiso 0.335(8) 1 calc R U P B 2
H20E H 0.3861 0.5987 0.5177 0.152 Uiso 0.335(8) 1 calc R U P B 2
H20F H 0.4531 0.6182 0.4635 0.152 Uiso 0.335(8) 1 calc R U P B 2
C21A C 0.5145(18) 0.7175(7) 0.5094(8) 0.104(5) Uani 0.335(8) 1 d . U P B 2
H21D H 0.5514 0.7105 0.4732 0.156 Uiso 0.335(8) 1 calc R U P B 2
H21E H 0.5640 0.7388 0.5366 0.156 Uiso 0.335(8) 1 calc R U P B 2
H21F H 0.4444 0.7366 0.4993 0.156 Uiso 0.335(8) 1 calc R U P B 2
C22A C 0.746(3) 0.5625(15) 0.7001(12) 0.071(4) Uani 0.335(8) 1 d . U P B 2
H22A H 0.6718 0.5584 0.7165 0.085 Uiso 0.335(8) 1 calc R U P B 2
C23A C 0.7952(16) 0.5030(11) 0.7095(14) 0.099(5) Uani 0.335(8) 1 d . U P B 2
H23D H 0.7639 0.4806 0.6769 0.148 Uiso 0.335(8) 1 calc R U P B 2
H23E H 0.7739 0.4890 0.7472 0.148 Uiso 0.335(8) 1 calc R U P B 2
H23F H 0.8770 0.5036 0.7098 0.148 Uiso 0.335(8) 1 calc R U P B 2
C24A C 0.8237(19) 0.5900(11) 0.7617(11) 0.099(5) Uani 0.335(8) 1 d . U P B 2
H24D H 0.8984 0.5996 0.7508 0.149 Uiso 0.335(8) 1 calc R U P B 2
H24E H 0.8306 0.5644 0.7941 0.149 Uiso 0.335(8) 1 calc R U P B 2
H24F H 0.7853 0.6214 0.7747 0.149 Uiso 0.335(8) 1 calc R U P B 2
C25A C 0.331(2) 0.5972(14) 0.6382(15) 0.053(4) Uani 0.293(7) 1 d . U P B 2
C26A C 0.3291(15) 0.5424(8) 0.6274(8) 0.062(3) Uani 0.293(7) 1 d . U P B 2
C27A C 0.2318(14) 0.5194(6) 0.6011(8) 0.081(3) Uani 0.293(7) 1 d . U P B 2
H27A H 0.2296 0.4826 0.5948 0.097 Uiso 0.293(7) 1 calc R U P B 2
C28A C 0.1377(15) 0.5496(6) 0.5838(8) 0.089(3) Uani 0.293(7) 1 d . U P B 2
H28A H 0.0740 0.5335 0.5635 0.107 Uiso 0.293(7) 1 calc R U P B 2
C29A C 0.1361(14) 0.6011(7) 0.5957(8) 0.076(3) Uani 0.293(7) 1 d . U P B 2
H29A H 0.0694 0.6205 0.5859 0.091 Uiso 0.293(7) 1 calc R U P B 2
C30A C 0.2311(17) 0.6269(10) 0.6223(9) 0.058(3) Uani 0.293(7) 1 d . U P B 2
C31A C 0.4299(18) 0.5079(11) 0.6372(15) 0.062(4) Uani 0.293(7) 1 d . U P B 2
H31A H 0.4869 0.5259 0.6650 0.074 Uiso 0.293(7) 1 calc R U P B 2
C32A C 0.4829(14) 0.4923(11) 0.5833(12) 0.080(5) Uani 0.293(7) 1 d . U P B 2
H32D H 0.4287 0.4729 0.5567 0.120 Uiso 0.293(7) 1 calc R U P B 2
H32E H 0.5478 0.4699 0.5944 0.120 Uiso 0.293(7) 1 calc R U P B 2
H32F H 0.5073 0.5237 0.5630 0.120 Uiso 0.293(7) 1 calc R U P B 2
C33A C 0.398(3) 0.4587(16) 0.664(2) 0.084(6) Uani 0.293(7) 1 d . U P B 2
H33D H 0.4126 0.4296 0.6371 0.126 Uiso 0.293(7) 1 calc R U P B 2
H33E H 0.3185 0.4596 0.6702 0.126 Uiso 0.293(7) 1 calc R U P B 2
H33F H 0.4425 0.4538 0.7018 0.126 Uiso 0.293(7) 1 calc R U P B 2
C34A C 0.224(5) 0.688(3) 0.633(2) 0.061(4) Uani 0.293(7) 1 d . U P B 2
H34A H 0.2972 0.7018 0.6509 0.074 Uiso 0.293(7) 1 calc R U P B 2
C35A C 0.1276(18) 0.6992(9) 0.6762(10) 0.104(5) Uani 0.293(7) 1 d . U P B 2
H35D H 0.1072 0.7365 0.6742 0.156 Uiso 0.293(7) 1 calc R U P B 2
H35E H 0.1550 0.6902 0.7169 0.156 Uiso 0.293(7) 1 calc R U P B 2
H35F H 0.0617 0.6779 0.6639 0.156 Uiso 0.293(7) 1 calc R U P B 2
C36A C 0.189(2) 0.7168(7) 0.5747(9) 0.115(5) Uani 0.293(7) 1 d . U P B 2
H36D H 0.2410 0.7078 0.5451 0.172 Uiso 0.293(7) 1 calc R U P B 2
H36E H 0.1908 0.7548 0.5815 0.172 Uiso 0.293(7) 1 calc R U P B 2
H36F H 0.1129 0.7062 0.5601 0.172 Uiso 0.293(7) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Sn2 2.9543(3) 2_656 ?
Sn1 Sn2 2.9543(3) . ?
Sn1 C1 2.225(10) 2_656 ?
Sn1 C1 2.225(10) . ?
Sn1 C1A 2.19(3) 2_656 ?
Sn1 C1A 2.19(3) . ?
Sn2 Sn2 2.8933(4) 2_656 ?
Sn2 C13 2.261(11) . ?
Sn2 C25 2.164(12) . ?
Sn2 C13A 2.15(2) . ?
Sn2 C25A 2.36(3) . ?
C1 C2 1.416(10) . ?
C1 C6 1.417(8) . ?
C2 C3 1.399(8) . ?
C2 C7 1.512(8) . ?
C3 H3 0.9400 . ?
C3 C4 1.374(10) . ?
C4 H4 0.9400 . ?
C4 C5 1.384(10) . ?
C5 H5 0.9400 . ?
C5 C6 1.386(9) . ?
C6 C10 1.526(9) . ?
C7 H7 0.9900 . ?
C7 C8 1.517(10) . ?
C7 C9 1.536(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10 0.9900 . ?
C10 C11 1.541(12) . ?
C10 C12 1.532(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C14 1.407(13) . ?
C13 C18 1.405(13) . ?
C14 C15 1.399(9) . ?
C14 C19 1.518(11) . ?
C15 H15 0.9400 . ?
C15 C16 1.360(12) . ?
C16 H16 0.9400 . ?
C16 C17 1.381(12) . ?
C17 H17 0.9400 . ?
C17 C18 1.383(11) . ?
C18 C22 1.525(16) . ?
C19 H19 0.9900 . ?
C19 C20 1.520(10) . ?
C19 C21 1.516(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22 0.9900 . ?
C22 C23 1.46(2) . ?
C22 C24 1.54(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C26 1.416(15) . ?
C25 C30 1.394(14) . ?
C26 C27 1.411(8) . ?
C26 C31 1.518(12) . ?
C27 H27 0.9400 . ?
C27 C28 1.362(9) . ?
C28 H28 0.9400 . ?
C28 C29 1.376(9) . ?
C29 H29 0.9400 . ?
C29 C30 1.404(10) . ?
C30 C34 1.51(3) . ?
C31 H31 0.9900 . ?
C31 C32 1.58(2) . ?
C31 C33 1.562(16) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34 0.9900 . ?
C34 C35 1.50(2) . ?
C34 C36 1.53(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C1A C2A 1.38(2) . ?
C1A C6A 1.39(2) . ?
C2A C3A 1.38(2) . ?
C2A C7A 1.50(2) . ?
C3A H3A 0.9400 . ?
C3A C4A 1.38(2) . ?
C4A H4A 0.9400 . ?
C4A C5A 1.35(3) . ?
C5A H5A 0.9400 . ?
C5A C6A 1.46(2) . ?
C6A C10A 1.52(2) . ?
C7A H7A 0.9900 . ?
C7A C8A 1.52(2) . ?
C7A C9A 1.57(2) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C10A H10A 0.9900 . ?
C10A C11A 1.51(3) . ?
C10A C12A 1.57(3) . ?
C11A H11D 0.9700 . ?
C11A H11E 0.9700 . ?
C11A H11F 0.9700 . ?
C12A H12D 0.9700 . ?
C12A H12E 0.9700 . ?
C12A H12F 0.9700 . ?
C13A C14A 1.43(3) . ?
C13A C18A 1.34(3) . ?
C14A C15A 1.414(18) . ?
C14A C19A 1.48(2) . ?
C15A H15A 0.9400 . ?
C15A C16A 1.34(2) . ?
C16A H16A 0.9400 . ?
C16A C17A 1.35(2) . ?
C17A H17A 0.9400 . ?
C17A C18A 1.48(2) . ?
C18A C22A 1.55(3) . ?
C19A H19A 0.9900 . ?
C19A C20A 1.55(2) . ?
C19A C21A 1.56(2) . ?
C20A H20D 0.9700 . ?
C20A H20E 0.9700 . ?
C20A H20F 0.9700 . ?
C21A H21D 0.9700 . ?
C21A H21E 0.9700 . ?
C21A H21F 0.9700 . ?
C22A H22A 0.9900 . ?
C22A C23A 1.62(5) . ?
C22A C24A 1.74(4) . ?
C23A H23D 0.9700 . ?
C23A H23E 0.9700 . ?
C23A H23F 0.9700 . ?
C24A H24D 0.9700 . ?
C24A H24E 0.9700 . ?
C24A H24F 0.9700 . ?
C25A C26A 1.40(4) . ?
C25A C30A 1.42(4) . ?
C26A C27A 1.38(2) . ?
C26A C31A 1.48(3) . ?
C27A H27A 0.9400 . ?
C27A C28A 1.38(2) . ?
C28A H28A 0.9400 . ?
C28A C29A 1.33(2) . ?
C29A H29A 0.9400 . ?
C29A C30A 1.39(2) . ?
C30A C34A 1.57(7) . ?
C31A H31A 0.9900 . ?
C31A C32A 1.46(4) . ?
C31A C33A 1.44(5) . ?
C32A H32D 0.9700 . ?
C32A H32E 0.9700 . ?
C32A H32F 0.9700 . ?
C33A H33D 0.9700 . ?
C33A H33E 0.9700 . ?
C33A H33F 0.9700 . ?
C34A H34A 0.9900 . ?
C34A C35A 1.58(6) . ?
C34A C36A 1.52(6) . ?
C35A H35D 0.9700 . ?
C35A H35E 0.9700 . ?
C35A H35F 0.9700 . ?
C36A H36D 0.9700 . ?
C36A H36E 0.9700 . ?
C36A H36F 0.9700 . ?

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
Sn2 Sn1 Sn2 58.639(10) . 2_656 ?
C1 Sn1 Sn2 117.1(2) 2_656 . ?
C1 Sn1 Sn2 131.0(2) 2_656 2_656 ?
C1 Sn1 Sn2 117.1(2) . 2_656 ?
C1 Sn1 Sn2 131.0(2) . . ?
C1 Sn1 C1 100.8(5) 2_656 . ?
C1A Sn1 Sn2 119.6(7) 2_656 . ?
C1A Sn1 Sn2 119.6(7) . 2_656 ?
C1A Sn1 Sn2 121.4(5) . . ?
C1A Sn1 Sn2 121.4(5) 2_656 2_656 ?
C1A Sn1 C1A 108.8(13) . 2_656 ?
Sn2 Sn2 Sn1 60.681(5) 2_656 . ?
C13 Sn2 Sn1 116.7(3) . . ?
C13 Sn2 Sn2 123.2(3) . 2_656 ?
C25 Sn2 Sn1 127.6(4) . . ?
C25 Sn2 Sn2 121.9(3) . 2_656 ?
C25 Sn2 C13 103.4(4) . . ?
C13A Sn2 Sn1 123.3(7) . . ?
C13A Sn2 Sn2 133.3(5) . 2_656 ?
C13A Sn2 C25A 99.9(10) . . ?
C25A Sn2 Sn1 124.7(9) . . ?
C25A Sn2 Sn2 114.0(7) . 2_656 ?
C2 C1 Sn1 121.5(5) . . ?
C2 C1 C6 118.8(7) . . ?
C6 C1 Sn1 119.6(5) . . ?
C1 C2 C7 123.5(5) . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 C7 117.0(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C10 123.3(6) . . ?
C5 C6 C1 119.5(7) . . ?
C5 C6 C10 117.1(6) . . ?
C2 C7 H7 107.6 . . ?
C2 C7 C8 112.1(5) . . ?
C2 C7 C9 113.3(6) . . ?
C8 C7 H7 107.6 . . ?
C8 C7 C9 108.5(6) . . ?
C9 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.9 . . ?
C6 C10 C11 110.9(7) . . ?
C6 C10 C12 113.5(6) . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C12 C10 C11 108.7(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Sn2 116.3(7) . . ?
C18 C13 Sn2 124.6(8) . . ?
C18 C13 C14 119.1(9) . . ?
C13 C14 C19 123.7(6) . . ?
C15 C14 C13 119.4(7) . . ?
C15 C14 C19 116.9(7) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(7) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.9(7) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(8) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C22 122.5(10) . . ?
C17 C18 C13 119.8(9) . . ?
C17 C18 C22 117.7(9) . . ?
C14 C19 H19 107.2 . . ?
C14 C19 C20 111.3(7) . . ?
C20 C19 H19 107.2 . . ?
C21 C19 C14 112.3(6) . . ?
C21 C19 H19 107.2 . . ?
C21 C19 C20 111.4(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22 111.9 . . ?
C18 C22 C24 107.6(12) . . ?
C23 C22 C18 102.8(14) . . ?
C23 C22 H22 111.9 . . ?
C23 C22 C24 110.4(13) . . ?
C24 C22 H22 111.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Sn2 116.5(7) . . ?
C30 C25 Sn2 123.7(9) . . ?
C30 C25 C26 119.5(9) . . ?
C25 C26 C31 123.8(7) . . ?
C27 C26 C25 118.8(7) . . ?
C27 C26 C31 117.4(7) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(6) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.7(7) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 C29 119.1(9) . . ?
C25 C30 C34 124.7(11) . . ?
C29 C30 C34 116.1(11) . . ?
C26 C31 H31 106.7 . . ?
C26 C31 C32 113.5(9) . . ?
C26 C31 C33 111.0(9) . . ?
C32 C31 H31 106.7 . . ?
C33 C31 H31 106.7 . . ?
C33 C31 C32 111.6(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 107.1 . . ?
C30 C34 C36 110.3(13) . . ?
C35 C34 C30 116.1(18) . . ?
C35 C34 H34 107.1 . . ?
C35 C34 C36 108.8(17) . . ?
C36 C34 H34 107.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C2A C1A Sn1 124.6(14) . . ?
C2A C1A C6A 120(2) . . ?
C6A C1A Sn1 115.3(13) . . ?
C1A C2A C3A 119.1(17) . . ?
C1A C2A C7A 123.8(15) . . ?
C3A C2A C7A 116.9(14) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A C2A 120.7(15) . . ?
C4A C3A H3A 119.7 . . ?
C3A C4A H4A 118.4 . . ?
C5A C4A C3A 123.1(16) . . ?
C5A C4A H4A 118.4 . . ?
C4A C5A H5A 121.9 . . ?
C4A C5A C6A 116.2(15) . . ?
C6A C5A H5A 121.9 . . ?
C1A C6A C5A 120.3(16) . . ?
C1A C6A C10A 126.0(17) . . ?
C5A C6A C10A 113.7(17) . . ?
C2A C7A H7A 109.2 . . ?
C2A C7A C8A 112.0(16) . . ?
C2A C7A C9A 108.2(15) . . ?
C8A C7A H7A 109.2 . . ?
C8A C7A C9A 108.9(13) . . ?
C9A C7A H7A 109.2 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C6A C10A H10A 107.7 . . ?
C6A C10A C12A 112.0(19) . . ?
C11A C10A C6A 117.2(17) . . ?
C11A C10A H10A 107.7 . . ?
C11A C10A C12A 104.2(18) . . ?
C12A C10A H10A 107.7 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C14A C13A Sn2 116.6(13) . . ?
C18A C13A Sn2 122.3(15) . . ?
C18A C13A C14A 121.0(18) . . ?
C13A C14A C19A 124.8(13) . . ?
C15A C14A C13A 116.9(16) . . ?
C15A C14A C19A 117.9(14) . . ?
C14A C15A H15A 119.0 . . ?
C16A C15A C14A 122.0(14) . . ?
C16A C15A H15A 119.0 . . ?
C15A C16A H16A 118.8 . . ?
C15A C16A C17A 122.3(14) . . ?
C17A C16A H16A 118.8 . . ?
C16A C17A H17A 121.1 . . ?
C16A C17A C18A 117.7(15) . . ?
C18A C17A H17A 121.1 . . ?
C13A C18A C17A 119.9(17) . . ?
C13A C18A C22A 128.6(19) . . ?
C17A C18A C22A 111.5(18) . . ?
C14A C19A H19A 107.5 . . ?
C14A C19A C20A 112.2(14) . . ?
C14A C19A C21A 112.1(13) . . ?
C20A C19A H19A 107.5 . . ?
C20A C19A C21A 109.7(13) . . ?
C21A C19A H19A 107.5 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C18A C22A H22A 100.1 . . ?
C18A C22A C23A 125(2) . . ?
C18A C22A C24A 130(3) . . ?
C23A C22A H22A 100.1 . . ?
C23A C22A C24A 96(2) . . ?
C24A C22A H22A 100.1 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C26A C25A Sn2 119.6(19) . . ?
C26A C25A C30A 119(2) . . ?
C30A C25A Sn2 122(2) . . ?
C25A C26A C31A 123.7(18) . . ?
C27A C26A C25A 119.1(18) . . ?
C27A C26A C31A 116.9(16) . . ?
C26A C27A H27A 119.5 . . ?
C26A C27A C28A 121.1(14) . . ?
C28A C27A H27A 119.5 . . ?
C27A C28A H28A 119.7 . . ?
C29A C28A C27A 120.6(13) . . ?
C29A C28A H28A 119.7 . . ?
C28A C29A H29A 119.3 . . ?
C28A C29A C30A 121.3(16) . . ?
C30A C29A H29A 119.3 . . ?
C25A C30A C34A 123(3) . . ?
C29A C30A C25A 119(2) . . ?
C29A C30A C34A 118(3) . . ?
C26A C31A H31A 108.9 . . ?
C32A C31A C26A 116(2) . . ?
C32A C31A H31A 108.9 . . ?
C33A C31A C26A 109(2) . . ?
C33A C31A H31A 108.9 . . ?
C33A C31A C32A 105(3) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C30A C34A H34A 110.3 . . ?
C30A C34A C35A 109(4) . . ?
C35A C34A H34A 110.3 . . ?
C36A C34A C30A 111(4) . . ?
C36A C34A H34A 110.3 . . ?
C36A C34A C35A 107(4) . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34A C36A H36D 109.5 . . ?
C34A C36A H36E 109.5 . . ?
C34A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 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
Sn1 C1 C2 C3 -172.9(5) . . . . ?
Sn1 C1 C2 C7 8.3(9) . . . . ?
Sn1 C1 C6 C5 172.4(5) . . . . ?
Sn1 C1 C6 C10 -11.2(9) . . . . ?
Sn1 C1A C2A C3A -177.0(15) . . . . ?
Sn1 C1A C2A C7A 9(3) . . . . ?
Sn1 C1A C6A C5A 175.2(15) . . . . ?
Sn1 C1A C6A C10A -5(3) . . . . ?
Sn2 C13 C14 C15 179.0(7) . . . . ?
Sn2 C13 C14 C19 -1.2(11) . . . . ?
Sn2 C13 C18 C17 -178.4(8) . . . . ?
Sn2 C13 C18 C22 0.8(15) . . . . ?
Sn2 C25 C26 C27 -172.9(6) . . . . ?
Sn2 C25 C26 C31 9.3(11) . . . . ?
Sn2 C25 C30 C29 172.9(6) . . . . ?
Sn2 C25 C30 C34 -9.0(14) . . . . ?
Sn2 C13A C14A C15A -179.5(13) . . . . ?
Sn2 C13A C14A C19A -7(2) . . . . ?
Sn2 C13A C18A C17A -178.9(15) . . . . ?
Sn2 C13A C18A C22A 3(3) . . . . ?
Sn2 C25A C26A C27A 178.6(15) . . . . ?
Sn2 C25A C26A C31A -8(3) . . . . ?
Sn2 C25A C30A C29A -178.8(16) . . . . ?
Sn2 C25A C30A C34A 2(4) . . . . ?
C1 C2 C3 C4 -0.6(10) . . . . ?
C1 C2 C7 C8 -110.0(7) . . . . ?
C1 C2 C7 C9 126.8(7) . . . . ?
C1 C6 C10 C11 -96.9(9) . . . . ?
C1 C6 C10 C12 140.4(7) . . . . ?
C2 C1 C6 C5 -4.9(10) . . . . ?
C2 C1 C6 C10 171.5(7) . . . . ?
C2 C3 C4 C5 -2.6(11) . . . . ?
C3 C2 C7 C8 71.1(7) . . . . ?
C3 C2 C7 C9 -52.1(8) . . . . ?
C3 C4 C5 C6 2.1(11) . . . . ?
C4 C5 C6 C1 1.7(10) . . . . ?
C4 C5 C6 C10 -174.9(7) . . . . ?
C5 C6 C10 C11 79.6(8) . . . . ?
C5 C6 C10 C12 -43.1(9) . . . . ?
C6 C1 C2 C3 4.4(10) . . . . ?
C6 C1 C2 C7 -174.5(6) . . . . ?
C7 C2 C3 C4 178.3(6) . . . . ?
C13 C14 C15 C16 0.8(14) . . . . ?
C13 C14 C19 C20 -111.0(9) . . . . ?
C13 C14 C19 C21 123.3(8) . . . . ?
C13 C18 C22 C23 -125.5(12) . . . . ?
C13 C18 C22 C24 118.0(12) . . . . ?
C14 C13 C18 C17 4.1(13) . . . . ?
C14 C13 C18 C22 -176.7(11) . . . . ?
C14 C15 C16 C17 0.9(15) . . . . ?
C15 C14 C19 C20 68.9(9) . . . . ?
C15 C14 C19 C21 -56.8(9) . . . . ?
C15 C16 C17 C18 -0.1(15) . . . . ?
C16 C17 C18 C13 -2.5(14) . . . . ?
C16 C17 C18 C22 178.3(11) . . . . ?
C17 C18 C22 C23 53.7(15) . . . . ?
C17 C18 C22 C24 -62.8(14) . . . . ?
C18 C13 C14 C15 -3.3(13) . . . . ?
C18 C13 C14 C19 176.6(8) . . . . ?
C19 C14 C15 C16 -179.0(8) . . . . ?
C25 C26 C27 C28 0.5(12) . . . . ?
C25 C26 C31 C32 115.6(11) . . . . ?
C25 C26 C31 C33 -117.6(9) . . . . ?
C25 C30 C34 C35 -136.2(13) . . . . ?
C25 C30 C34 C36 99.6(15) . . . . ?
C26 C25 C30 C29 -0.5(11) . . . . ?
C26 C25 C30 C34 177.7(11) . . . . ?
C26 C27 C28 C29 -2.4(13) . . . . ?
C27 C26 C31 C32 -62.1(12) . . . . ?
C27 C26 C31 C33 64.6(10) . . . . ?
C27 C28 C29 C30 2.9(12) . . . . ?
C28 C29 C30 C25 -1.5(11) . . . . ?
C28 C29 C30 C34 -179.7(11) . . . . ?
C29 C30 C34 C35 42.0(17) . . . . ?
C29 C30 C34 C36 -82.3(16) . . . . ?
C30 C25 C26 C27 0.9(11) . . . . ?
C30 C25 C26 C31 -176.9(8) . . . . ?
C31 C26 C27 C28 178.4(9) . . . . ?
C1A C2A C3A C4A 1(3) . . . . ?
C1A C2A C7A C8A -123(2) . . . . ?
C1A C2A C7A C9A 117(2) . . . . ?
C1A C6A C10A C11A 133(2) . . . . ?
C1A C6A C10A C12A -106(2) . . . . ?
C2A C1A C6A C5A -6(3) . . . . ?
C2A C1A C6A C10A 174(2) . . . . ?
C2A C3A C4A C5A -5(3) . . . . ?
C3A C2A C7A C8A 63(2) . . . . ?
C3A C2A C7A C9A -57(2) . . . . ?
C3A C4A C5A C6A 3(3) . . . . ?
C4A C5A C6A C1A 2(3) . . . . ?
C4A C5A C6A C10A -177.7(19) . . . . ?
C5A C6A C10A C11A -47(2) . . . . ?
C5A C6A C10A C12A 73(2) . . . . ?
C6A C1A C2A C3A 4(3) . . . . ?
C6A C1A C2A C7A -170.0(19) . . . . ?
C7A C2A C3A C4A 175.7(17) . . . . ?
C13A C14A C15A C16A -3(2) . . . . ?
C13A C14A C19A C20A -107.7(19) . . . . ?
C13A C14A C19A C21A 128.3(18) . . . . ?
C13A C18A C22A C23A 135(3) . . . . ?
C13A C18A C22A C24A -87(3) . . . . ?
C14A C13A C18A C17A -1(3) . . . . ?
C14A C13A C18A C22A -179(2) . . . . ?
C14A C15A C16A C17A 3(3) . . . . ?
C15A C14A C19A C20A 64.9(19) . . . . ?
C15A C14A C19A C21A -59.1(19) . . . . ?
C15A C16A C17A C18A -1(3) . . . . ?
C16A C17A C18A C13A 0(3) . . . . ?
C16A C17A C18A C22A 179(2) . . . . ?
C17A C18A C22A C23A -43(3) . . . . ?
C17A C18A C22A C24A 95(3) . . . . ?
C18A C13A C14A C15A 2(3) . . . . ?
C18A C13A C14A C19A 175.0(18) . . . . ?
C19A C14A C15A C16A -176.5(16) . . . . ?
C25A C26A C27A C28A 2(3) . . . . ?
C25A C26A C31A C32A -103(3) . . . . ?
C25A C26A C31A C33A 139(3) . . . . ?
C25A C30A C34A C35A -120(4) . . . . ?
C25A C30A C34A C36A 124(4) . . . . ?
C26A C25A C30A C29A -1(3) . . . . ?
C26A C25A C30A C34A 179(3) . . . . ?
C26A C27A C28A C29A -4(3) . . . . ?
C27A C26A C31A C32A 71(2) . . . . ?
C27A C26A C31A C33A -47(3) . . . . ?
C27A C28A C29A C30A 4(3) . . . . ?
C28A C29A C30A C25A -1(3) . . . . ?
C28A C29A C30A C34A 178(3) . . . . ?
C29A C30A C34A C35A 61(4) . . . . ?
C29A C30A C34A C36A -56(4) . . . . ?
C30A C25A C26A C27A 1(3) . . . . ?
C30A C25A C26A C31A 175(2) . . . . ?
C31A C26A C27A C28A -172(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_rf1966_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2072049'
loop_
_audit_author_name
_audit_author_address
'Roland C Fischer'
;Graz University of Technology
Austria
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_audit_creation_date             2020-11-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H102 Bi8 Sn3, 2(C4 H10 O2)'
_chemical_formula_sum            'C80 H122 Bi8 O4 Sn3'
_chemical_formula_weight         3175.68
_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'
Bi Bi -4.1077 10.2566 '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'
Sn Sn -0.6537 1.4246 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.7205(9)
_cell_length_b                   16.5280(6)
_cell_length_c                   23.0120(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.630(2)
_cell_angle_gamma                90
_cell_volume                     9093.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100.14
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.194
_shelx_estimated_absorpt_T_min   0.112
_exptl_absorpt_coefficient_mu    16.269
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1476 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.4334.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             5792
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            91234
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.999
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.904
_diffrn_ambient_temperature      100.14
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD 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 SMART APEX2 area detector'
_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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8542
_reflns_number_total             9928
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         3.253
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         9928
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+126.7436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0757
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C19(H19), C22(H22), C31(H31), C34(H34)
3.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C38(H38A,H38B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C5(H5), C16(H16), C15(H15), C17(H17), C27(H27), C28(H28),
 C29(H29)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C40(H40A,H40B,H40C), C37(H37A,H37B,H37C), C9(H9A,H9B,H9C),
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_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
Bi1 Bi 0.46788(2) 0.39014(2) 0.84257(2) 0.01337(7) Uani 1 1 d . . . . .
O1 O 0.1912(4) 0.2289(6) 0.6513(4) 0.082(3) Uani 1 1 d . U . . .
C1 C 0.3618(3) 0.6114(4) 0.5993(3) 0.0176(15) Uani 1 1 d . . . . .
Sn1 Sn 0.37197(2) 0.50136(3) 0.65709(2) 0.01149(10) Uani 1 1 d . . . . .
Bi2 Bi 0.45538(2) 0.54929(2) 0.77655(2) 0.01327(6) Uani 1 1 d . . . . .
O2 O 0.0781(4) 0.2907(5) 0.6175(3) 0.061(2) Uani 1 1 d . U . . .
C2 C 0.3819(3) 0.6169(5) 0.5504(3) 0.0207(16) Uani 1 1 d . . . . .
Sn2 Sn 0.5000 0.17188(4) 0.7500 0.01074(13) Uani 1 2 d S T P . .
Bi4 Bi 0.40584(2) 0.27562(2) 0.73807(2) 0.01344(7) Uani 1 1 d . . . . .
C4 C 0.3393(3) 0.7485(5) 0.5232(4) 0.0305(19) Uani 1 1 d . . . . .
H4 H 0.3311 0.7948 0.4969 0.037 Uiso 1 1 calc R U . . .
Bi3 Bi 0.41060(2) 0.34911(2) 0.62306(2) 0.01377(7) Uani 1 1 d . . . . .
C3 C 0.3696(3) 0.6861(5) 0.5123(4) 0.0275(18) Uani 1 1 d . . . . .
H3 H 0.3825 0.6896 0.4787 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4174(3) 0.5511(4) 0.5376(3) 0.0200(16) Uani 1 1 d . . . . .
H7 H 0.4243 0.5096 0.5712 0.024 Uiso 1 1 calc R U . . .
C6 C 0.3316(3) 0.6768(5) 0.6112(3) 0.0219(16) Uani 1 1 d . . . . .
C5 C 0.3210(3) 0.7442(5) 0.5719(4) 0.0279(18) Uani 1 1 d . . . . .
H5 H 0.3005 0.7882 0.5792 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3875(4) 0.5080(6) 0.4752(4) 0.035(2) Uani 1 1 d . . . . .
H8A H 0.3830 0.5455 0.4407 0.053 Uiso 1 1 calc R U . . .
H8B H 0.3507 0.4894 0.4730 0.053 Uiso 1 1 calc R U . . .
H8C H 0.4098 0.4614 0.4719 0.053 Uiso 1 1 calc R U . . .
C40 C 0.0284(5) 0.2825(6) 0.6265(5) 0.047(3) Uani 1 1 d . U . . .
H40A H 0.0006 0.2574 0.5895 0.070 Uiso 1 1 calc R U . . .
H40B H 0.0151 0.3359 0.6332 0.070 Uiso 1 1 calc R U . . .
H40C H 0.0341 0.2483 0.6631 0.070 Uiso 1 1 calc R U . . .
C39 C 0.0953(4) 0.2183(6) 0.5985(5) 0.048(3) Uani 1 1 d . U . . .
H39A H 0.0657 0.1995 0.5595 0.057 Uiso 1 1 calc R U . . .
H39B H 0.1000 0.1766 0.6309 0.057 Uiso 1 1 calc R U . . .
C38 C 0.1492(5) 0.2269(7) 0.5876(6) 0.067(3) Uani 1 1 d . U . . .
H38A H 0.1552 0.1803 0.5638 0.080 Uiso 1 1 calc R U . . .
H38B H 0.1497 0.2775 0.5647 0.080 Uiso 1 1 calc R U . . .
C37 C 0.2448(7) 0.2420(9) 0.6493(7) 0.089(4) Uani 1 1 d . U . . .
H37A H 0.2514 0.2030 0.6207 0.133 Uiso 1 1 calc R U . . .
H37B H 0.2733 0.2351 0.6912 0.133 Uiso 1 1 calc R U . . .
H37C H 0.2470 0.2971 0.6345 0.133 Uiso 1 1 calc R U . . .
C9 C 0.4745(3) 0.5830(5) 0.5421(4) 0.0264(17) Uani 1 1 d . . . . .
H9A H 0.4701 0.6161 0.5053 0.040 Uiso 1 1 calc R U . . .
H9B H 0.4993 0.5373 0.5441 0.040 Uiso 1 1 calc R U . . .
H9C H 0.4905 0.6160 0.5799 0.040 Uiso 1 1 calc R U . . .
C12 C 0.2484(3) 0.6820(5) 0.6462(4) 0.0294(18) Uani 1 1 d . . . . .
H12A H 0.2344 0.7318 0.6226 0.044 Uiso 1 1 calc R U . . .
H12B H 0.2385 0.6814 0.6835 0.044 Uiso 1 1 calc R U . . .
H12C H 0.2315 0.6351 0.6200 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3403(4) 0.7476(5) 0.7114(4) 0.0310(19) Uani 1 1 d . . . . .
H11A H 0.3810 0.7414 0.7261 0.047 Uiso 1 1 calc R U . . .
H11B H 0.3283 0.7460 0.7472 0.047 Uiso 1 1 calc R U . . .
H11C H 0.3295 0.7996 0.6898 0.047 Uiso 1 1 calc R U . . .
C10 C 0.3119(3) 0.6781(4) 0.6659(4) 0.0230(16) Uani 1 1 d . . . . .
H10 H 0.3244 0.6263 0.6893 0.028 Uiso 1 1 calc R U . . .
C16 C 0.1721(3) 0.4458(6) 0.6232(4) 0.034(2) Uani 1 1 d . . . . .
H16 H 0.1335 0.4391 0.6158 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1893(3) 0.4558(5) 0.5743(4) 0.0247(17) Uani 1 1 d . . . . .
H15 H 0.1624 0.4540 0.5329 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2457(3) 0.4686(5) 0.5836(3) 0.0204(15) Uani 1 1 d . . . . .
C13 C 0.2850(3) 0.4716(4) 0.6456(3) 0.0144(14) Uani 1 1 d . . . . .
C17 C 0.2112(3) 0.4455(5) 0.6839(4) 0.0244(17) Uani 1 1 d . . . . .
H17 H 0.1994 0.4365 0.7179 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2613(3) 0.4724(5) 0.5264(3) 0.0212(16) Uani 1 1 d . . . . .
H19 H 0.3030 0.4777 0.5415 0.025 Uiso 1 1 calc R U . . .
C20 C 0.2455(4) 0.3940(5) 0.4875(4) 0.032(2) Uani 1 1 d . . . . .
H20A H 0.2046 0.3898 0.4683 0.049 Uiso 1 1 calc R U . . .
H20B H 0.2603 0.3473 0.5148 0.049 Uiso 1 1 calc R U . . .
H20C H 0.2613 0.3952 0.4548 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2365(3) 0.5459(5) 0.4858(4) 0.0284(18) Uani 1 1 d . . . . .
H21A H 0.2472 0.5453 0.4491 0.043 Uiso 1 1 calc R U . . .
H21B H 0.2506 0.5953 0.5100 0.043 Uiso 1 1 calc R U . . .
H21C H 0.1956 0.5443 0.4722 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3087(3) 0.4559(5) 0.7631(3) 0.0201(16) Uani 1 1 d . . . . .
H22 H 0.3470 0.4484 0.7623 0.024 Uiso 1 1 calc R U . . .
C23 C 0.3094(3) 0.5362(5) 0.7979(3) 0.0239(17) Uani 1 1 d . . . . .
H23A H 0.3168 0.5812 0.7744 0.036 Uiso 1 1 calc R U . . .
H23B H 0.3387 0.5340 0.8397 0.036 Uiso 1 1 calc R U . . .
H23C H 0.2730 0.5441 0.8017 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2981(3) 0.3848(5) 0.8004(4) 0.0269(18) Uani 1 1 d . . . . .
H24A H 0.2633 0.3942 0.8076 0.040 Uiso 1 1 calc R U . . .
H24B H 0.3293 0.3802 0.8407 0.040 Uiso 1 1 calc R U . . .
H24C H 0.2948 0.3345 0.7767 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4694(3) 0.0879(4) 0.6701(3) 0.0109(13) Uani 1 1 d . . . . .
C26 C 0.4318(3) 0.0277(4) 0.6727(3) 0.0175(15) Uani 1 1 d . . . . .
C27 C 0.4164(3) -0.0343(5) 0.6279(3) 0.0233(17) Uani 1 1 d . . . . .
H27 H 0.3922 -0.0762 0.6307 0.028 Uiso 1 1 calc R U . . .
C28 C 0.4363(3) -0.0345(5) 0.5796(3) 0.0259(18) Uani 1 1 d . . . . .
H28 H 0.4257 -0.0765 0.5493 0.031 Uiso 1 1 calc R U . . .
C29 C 0.4715(3) 0.0259(5) 0.5755(3) 0.0234(17) Uani 1 1 d . . . . .
H29 H 0.4848 0.0252 0.5421 0.028 Uiso 1 1 calc R U . . .
C30 C 0.4880(3) 0.0879(4) 0.6191(3) 0.0196(15) Uani 1 1 d . . . . .
C31 C 0.4060(3) 0.0256(5) 0.7223(3) 0.0208(16) Uani 1 1 d . . . . .
H31 H 0.4221 0.0724 0.7509 0.025 Uiso 1 1 calc R U . . .
C32 C 0.3424(3) 0.0396(5) 0.6930(4) 0.0255(17) Uani 1 1 d . . . . .
H32A H 0.3348 0.0886 0.6672 0.038 Uiso 1 1 calc R U . . .
H32B H 0.3275 0.0460 0.7262 0.038 Uiso 1 1 calc R U . . .
H32C H 0.3245 -0.0069 0.6669 0.038 Uiso 1 1 calc R U . . .
C33 C 0.4210(3) -0.0505(5) 0.7628(3) 0.0233(17) Uani 1 1 d . . . . .
H33A H 0.4038 -0.0977 0.7372 0.035 Uiso 1 1 calc R U . . .
H33B H 0.4072 -0.0453 0.7970 0.035 Uiso 1 1 calc R U . . .
H33C H 0.4618 -0.0572 0.7801 0.035 Uiso 1 1 calc R U . . .
C34 C 0.5250(3) 0.1540(5) 0.6099(3) 0.0218(16) Uani 1 1 d . . . . .
H34 H 0.5298 0.1957 0.6430 0.026 Uiso 1 1 calc R U . . .
C35 C 0.5832(4) 0.1244(6) 0.6169(4) 0.036(2) Uani 1 1 d . . . . .
H35A H 0.5798 0.0821 0.5859 0.054 Uiso 1 1 calc R U . . .
H35B H 0.6020 0.1023 0.6590 0.054 Uiso 1 1 calc R U . . .
H35C H 0.6050 0.1697 0.6104 0.054 Uiso 1 1 calc R U . . .
C36 C 0.4971(4) 0.1959(5) 0.5461(4) 0.035(2) Uani 1 1 d . . . . .
H36A H 0.4943 0.1576 0.5126 0.052 Uiso 1 1 calc R U . . .
H36B H 0.5197 0.2425 0.5436 0.052 Uiso 1 1 calc R U . . .
H36C H 0.4596 0.2143 0.5417 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2681(3) 0.4586(4) 0.6956(3) 0.0184(15) Uani 1 1 d . . . . .

_vrf_PLAT307_rf1966_0m_a         
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        Bi1 Check 
RESPONSE: RESPONSE: Bi-Bi bonds involving Bi1 are not recognised by checkcif - 
the Bi covalent radius used by checkcif is set to 1.48 A
;
_vrf_PLAT308_rf1966_0m_a         
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)        Bi2 Check 
RESPONSE: RESPONSE: Bi-Bi bonds involving Bi2 are not recognised by checkcif - 
the Bi covalent radius used by checkcif is set to 1.48 A
;


_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
Bi1 Bi2 2.9951(4) . ?
Bi1 Bi4 3.0136(4) . ?
Bi1 Bi3 3.0053(4) 2_656 ?
O1 C38 1.467(14) . ?
O1 C37 1.413(16) . ?
C1 Sn1 2.211(7) . ?
C1 C2 1.403(10) . ?
C1 C6 1.415(10) . ?
Sn1 Bi2 2.9051(5) . ?
Sn1 Bi3 2.9164(5) . ?
Sn1 C13 2.208(7) . ?
Bi2 Bi2 2.9714(5) 2_656 ?
O2 C40 1.374(13) . ?
O2 C39 1.400(12) . ?
C2 C3 1.402(10) . ?
C2 C7 1.516(10) . ?
Sn2 Bi4 2.8966(4) 2_656 ?
Sn2 Bi4 2.8965(4) . ?
Sn2 C25 2.204(6) . ?
Sn2 C25 2.204(6) 2_656 ?
Bi4 Bi3 2.9552(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.370(12) . ?
C4 C5 1.370(12) . ?
Bi3 Bi1 3.0053(4) 2_656 ?
C3 H3 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.533(11) . ?
C7 C9 1.527(10) . ?
C6 C5 1.397(11) . ?
C6 C10 1.520(11) . ?
C5 H5 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.504(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.527(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.545(11) . ?
C10 H10 1.0000 . ?
C16 H16 0.9500 . ?
C16 C15 1.362(11) . ?
C16 C17 1.389(11) . ?
C15 H15 0.9500 . ?
C15 C14 1.402(10) . ?
C14 C13 1.413(10) . ?
C14 C19 1.514(10) . ?
C13 C18 1.388(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.404(10) . ?
C19 H19 1.0000 . ?
C19 C20 1.541(11) . ?
C19 C21 1.522(11) . ?
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 H22 1.0000 . ?
C22 C23 1.545(10) . ?
C22 C24 1.539(10) . ?
C22 C18 1.521(10) . ?
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 1.403(10) . ?
C25 C30 1.421(9) . ?
C26 C27 1.403(10) . ?
C26 C31 1.518(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(10) . ?
C30 C34 1.514(10) . ?
C31 H31 1.0000 . ?
C31 C32 1.540(10) . ?
C31 C33 1.527(10) . ?
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 H34 1.0000 . ?
C34 C35 1.526(12) . ?
C34 C36 1.540(11) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
Bi2 Bi1 Bi4 102.746(10) . . ?
Bi2 Bi1 Bi3 103.794(10) . 2_656 ?
Bi3 Bi1 Bi4 105.172(10) 2_656 . ?
C37 O1 C38 109.8(11) . . ?
C2 C1 Sn1 122.6(5) . . ?
C2 C1 C6 119.8(6) . . ?
C6 C1 Sn1 117.5(5) . . ?
C1 Sn1 Bi2 103.14(18) . . ?
C1 Sn1 Bi3 121.63(19) . . ?
Bi2 Sn1 Bi3 106.471(15) . . ?
C13 Sn1 C1 102.8(3) . . ?
C13 Sn1 Bi2 122.42(18) . . ?
C13 Sn1 Bi3 101.87(17) . . ?
Sn1 Bi2 Bi1 98.293(12) . . ?
Sn1 Bi2 Bi2 91.358(14) . 2_656 ?
Bi2 Bi2 Bi1 104.704(8) 2_656 . ?
C40 O2 C39 112.4(8) . . ?
C1 C2 C7 122.3(6) . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 C7 118.4(6) . . ?
Bi4 Sn2 Bi4 107.41(2) . 2_656 ?
C25 Sn2 Bi4 118.75(17) 2_656 . ?
C25 Sn2 Bi4 105.36(16) 2_656 2_656 ?
C25 Sn2 Bi4 118.75(17) . 2_656 ?
C25 Sn2 Bi4 105.36(16) . . ?
C25 Sn2 C25 101.9(3) . 2_656 ?
Sn2 Bi4 Bi1 96.768(11) . . ?
Sn2 Bi4 Bi3 91.090(10) . . ?
Bi3 Bi4 Bi1 105.778(10) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0(7) . . ?
Sn1 Bi3 Bi1 99.139(13) . 2_656 ?
Sn1 Bi3 Bi4 89.059(12) . . ?
Bi4 Bi3 Bi1 103.849(10) . 2_656 ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(7) . . ?
C4 C3 H3 119.6 . . ?
C2 C7 H7 106.9 . . ?
C2 C7 C8 112.7(7) . . ?
C2 C7 C9 111.8(6) . . ?
C8 C7 H7 106.9 . . ?
C9 C7 H7 106.9 . . ?
C9 C7 C8 111.1(6) . . ?
C1 C6 C10 123.2(6) . . ?
C5 C6 C1 118.3(7) . . ?
C5 C6 C10 118.5(7) . . ?
C4 C5 C6 121.8(7) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O2 C39 H39A 109.0 . . ?
O2 C39 H39B 109.0 . . ?
O2 C39 C38 112.9(9) . . ?
H39A C39 H39B 107.8 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
O1 C38 C39 102.7(10) . . ?
O1 C38 H38A 111.2 . . ?
O1 C38 H38B 111.2 . . ?
C39 C38 H38A 111.2 . . ?
C39 C38 H38B 111.2 . . ?
H38A C38 H38B 109.1 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C6 C10 C12 113.8(6) . . ?
C6 C10 C11 110.7(6) . . ?
C6 C10 H10 107.0 . . ?
C12 C10 C11 110.9(6) . . ?
C12 C10 H10 107.0 . . ?
C11 C10 H10 107.0 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(7) . . ?
C17 C16 H16 120.2 . . ?
C16 C15 H15 119.2 . . ?
C16 C15 C14 121.7(7) . . ?
C14 C15 H15 119.2 . . ?
C15 C14 C13 118.4(7) . . ?
C15 C14 C19 117.8(6) . . ?
C13 C14 C19 123.7(7) . . ?
C14 C13 Sn1 116.5(5) . . ?
C18 C13 Sn1 123.2(5) . . ?
C18 C13 C14 120.2(6) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(7) . . ?
C18 C17 H17 119.6 . . ?
C14 C19 H19 107.2 . . ?
C14 C19 C20 111.8(7) . . ?
C14 C19 C21 112.4(6) . . ?
C20 C19 H19 107.2 . . ?
C21 C19 H19 107.2 . . ?
C21 C19 C20 110.7(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22 107.1 . . ?
C24 C22 H22 107.1 . . ?
C24 C22 C23 109.7(6) . . ?
C18 C22 H22 107.1 . . ?
C18 C22 C23 112.1(6) . . ?
C18 C22 C24 113.3(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Sn2 116.8(5) . . ?
C26 C25 C30 118.8(6) . . ?
C30 C25 Sn2 124.3(5) . . ?
C25 C26 C31 123.2(6) . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 C31 116.9(6) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(7) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(7) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.5(7) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C34 122.4(6) . . ?
C29 C30 C25 119.4(7) . . ?
C29 C30 C34 118.2(6) . . ?
C26 C31 H31 106.6 . . ?
C26 C31 C32 110.8(6) . . ?
C26 C31 C33 113.2(6) . . ?
C32 C31 H31 106.6 . . ?
C33 C31 H31 106.6 . . ?
C33 C31 C32 112.4(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 107.4 . . ?
C30 C34 C35 113.3(6) . . ?
C30 C34 C36 111.2(7) . . ?
C35 C34 H34 107.4 . . ?
C35 C34 C36 109.8(6) . . ?
C36 C34 H34 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C13 C18 C17 119.2(7) . . ?
C13 C18 C22 123.0(6) . . ?
C17 C18 C22 117.8(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1.2(12) . . . . ?
C1 C2 C7 C8 113.5(8) . . . . ?
C1 C2 C7 C9 -120.5(8) . . . . ?
C1 C6 C5 C4 -0.6(12) . . . . ?
C1 C6 C10 C12 -117.8(8) . . . . ?
C1 C6 C10 C11 116.5(8) . . . . ?
Sn1 C1 C2 C3 174.5(6) . . . . ?
Sn1 C1 C2 C7 -6.5(10) . . . . ?
Sn1 C1 C6 C5 -175.0(6) . . . . ?
Sn1 C1 C6 C10 7.0(9) . . . . ?
Sn1 C13 C18 C17 175.6(5) . . . . ?
Sn1 C13 C18 C22 -5.7(10) . . . . ?
O2 C39 C38 O1 76.1(11) . . . . ?
C2 C1 C6 C5 2.3(11) . . . . ?
C2 C1 C6 C10 -175.7(7) . . . . ?
Sn2 C25 C26 C27 -171.5(5) . . . . ?
Sn2 C25 C26 C31 8.6(9) . . . . ?
Sn2 C25 C30 C29 171.6(5) . . . . ?
Sn2 C25 C30 C34 -8.9(9) . . . . ?
C3 C2 C7 C8 -67.6(9) . . . . ?
C3 C2 C7 C9 58.5(9) . . . . ?
C3 C4 C5 C6 -0.9(13) . . . . ?
C7 C2 C3 C4 -177.8(7) . . . . ?
C6 C1 C2 C3 -2.6(11) . . . . ?
C6 C1 C2 C7 176.3(7) . . . . ?
C5 C4 C3 C2 0.5(13) . . . . ?
C5 C6 C10 C12 64.2(9) . . . . ?
C5 C6 C10 C11 -61.5(9) . . . . ?
C40 O2 C39 C38 179.1(9) . . . . ?
C37 O1 C38 C39 -176.4(10) . . . . ?
C10 C6 C5 C4 177.5(7) . . . . ?
C16 C15 C14 C13 -0.4(12) . . . . ?
C16 C15 C14 C19 175.3(8) . . . . ?
C16 C17 C18 C13 -0.2(12) . . . . ?
C16 C17 C18 C22 -178.9(7) . . . . ?
C15 C16 C17 C18 2.5(13) . . . . ?
C15 C14 C13 Sn1 -175.4(6) . . . . ?
C15 C14 C13 C18 2.8(11) . . . . ?
C15 C14 C19 C20 -58.7(9) . . . . ?
C15 C14 C19 C21 66.4(9) . . . . ?
C14 C13 C18 C17 -2.5(11) . . . . ?
C14 C13 C18 C22 176.2(7) . . . . ?
C13 C14 C19 C20 116.7(8) . . . . ?
C13 C14 C19 C21 -118.1(8) . . . . ?
C17 C16 C15 C14 -2.2(13) . . . . ?
C19 C14 C13 Sn1 9.2(9) . . . . ?
C19 C14 C13 C18 -172.7(7) . . . . ?
C23 C22 C18 C13 100.7(8) . . . . ?
C23 C22 C18 C17 -80.6(8) . . . . ?
C24 C22 C18 C13 -134.5(7) . . . . ?
C24 C22 C18 C17 44.3(9) . . . . ?
C25 C26 C27 C28 -2.6(11) . . . . ?
C25 C26 C31 C32 113.9(8) . . . . ?
C25 C26 C31 C33 -118.7(7) . . . . ?
C25 C30 C34 C35 114.0(8) . . . . ?
C25 C30 C34 C36 -121.7(7) . . . . ?
C26 C25 C30 C29 -4.2(10) . . . . ?
C26 C25 C30 C34 175.3(7) . . . . ?
C26 C27 C28 C29 0.2(12) . . . . ?
C27 C26 C31 C32 -65.9(9) . . . . ?
C27 C26 C31 C33 61.4(8) . . . . ?
C27 C28 C29 C30 0.2(12) . . . . ?
C28 C29 C30 C25 1.8(11) . . . . ?
C28 C29 C30 C34 -177.7(7) . . . . ?
C29 C30 C34 C35 -66.6(9) . . . . ?
C29 C30 C34 C36 57.7(9) . . . . ?
C30 C25 C26 C27 4.5(10) . . . . ?
C30 C25 C26 C31 -175.3(6) . . . . ?
C31 C26 C27 C28 177.2(7) . . . . ?

_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_rf1905a_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2072048'
loop_
_audit_author_name
_audit_author_address
'Roland C Fischer'
;Graz University of Technology
Austria
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_audit_creation_date             2020-11-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H138 Bi4 Sn4, 2(C2 H5 O)'
_chemical_formula_sum            'C100 H148 Bi4 O2 Sn4'
_chemical_formula_weight         2692.86
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.2666(9)
_cell_length_b                   16.4529(8)
_cell_length_c                   21.8940(12)
_cell_angle_alpha                78.431(2)
_cell_angle_beta                 80.056(2)
_cell_angle_gamma                75.059(2)
_cell_volume                     5162.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.455
_shelx_estimated_absorpt_T_min   0.211
_exptl_absorpt_coefficient_mu    7.784
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1593 before and 0.0965 after correction.
The Ratio of minimum to maximum transmission is 0.3767.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            145026
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.585
_diffrn_ambient_temperature      100.11
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15377
_reflns_number_total             20225
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         2.886
_refine_diff_density_min         -2.599
_refine_diff_density_rms         0.274
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         20225
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.048
_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)+(0.0380P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0965
_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, All Sn(H) groups
2. Restrained distances
 Sn1-H \\sim Sn4-HA
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C61) \\sim Ueq, Uanis(C66) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
4.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C19(H19), C22(H22), C31(H31), C34(H34), C43(H43), C46(H46),
 C55(H55), C58(H58), C67(H67), C70(H70), C79(H79), C82(H82), C91(H91), C94(H94)
4.b Secondary CH2 refined with riding coordinates:
 C98(H98A,H98B), C99(H99A,H99B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28),
 C29(H29), C39(H39), C40(H40), C41(H41), C51(H51), C52(H52), C53(H53), C63(H63),
  C64(H64), C65(H65), C75(H75), C76(H76), C77(H77), C87(H87), C88(H88), C89(H89)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,
 H83C), C84(H84A,H84B,H84C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C95(H95A,
 H95B,H95C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C100(H10A,H10B,H10C),
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.56120(2) 0.10392(2) 0.26619(2) 0.01252(7) Uani 1 1 d . . . . .
Sn1 Sn 0.68450(3) -0.01332(3) 0.19073(2) 0.01278(11) Uani 1 1 d D . . . .
H H 0.636(4) -0.016(4) 0.129(3) 0.019 Uiso 1 1 d D U . . .
O1 O 1.0060(4) 0.3960(4) -0.0159(3) 0.0448(17) Uani 1 1 d . . . . .
C1 C 0.7285(5) -0.1480(4) 0.2335(3) 0.0168(17) Uani 1 1 d . . . . .
Bi2 Bi 0.60828(2) 0.25160(2) 0.17256(2) 0.01342(7) Uani 1 1 d . . . . .
Sn2 Sn 0.39863(3) 0.15585(3) 0.20146(2) 0.01180(11) Uani 1 1 d . . . . .
O2 O 0.0161(6) 0.1057(6) 0.4867(4) 0.085(3) Uani 1 1 d . . . . .
C2 C 0.6970(6) -0.1821(4) 0.2954(4) 0.0223(19) Uani 1 1 d . . . . .
Bi3 Bi 0.40567(2) 0.33418(2) 0.17722(2) 0.01397(7) Uani 1 1 d . . . . .
Sn3 Sn 0.58645(3) 0.34922(3) 0.27416(2) 0.01135(11) Uani 1 1 d . . . . .
C3 C 0.7420(6) -0.2625(5) 0.3226(4) 0.027(2) Uani 1 1 d . . . . .
H3 H 0.7229 -0.2845 0.3650 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8141(6) -0.3105(5) 0.2884(4) 0.036(2) Uani 1 1 d . . . . .
H4 H 0.8439 -0.3657 0.3073 0.044 Uiso 1 1 calc R U . . .
Sn4 Sn 0.29564(3) 0.49731(3) 0.30555(2) 0.01498(12) Uani 1 1 d D . . . .
HA H 0.370(4) 0.557(4) 0.273(3) 0.022 Uiso 1 1 d D U . . .
Bi4 Bi 0.40150(2) 0.32299(2) 0.31561(2) 0.01365(7) Uani 1 1 d . . . . .
C5 C 0.8434(6) -0.2793(5) 0.2274(4) 0.036(2) Uani 1 1 d . . . . .
H5 H 0.8932 -0.3129 0.2043 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8000(5) -0.1977(4) 0.1990(4) 0.0223(18) Uani 1 1 d . . . . .
C7 C 0.6139(6) -0.1358(5) 0.3362(3) 0.0229(19) Uani 1 1 d . . . . .
H7 H 0.5837 -0.0831 0.3091 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5444(6) -0.1913(5) 0.3586(4) 0.033(2) Uani 1 1 d . . . . .
H9A H 0.5235 -0.2033 0.3222 0.049 Uiso 1 1 calc R U . . .
H9B H 0.4920 -0.1611 0.3846 0.049 Uiso 1 1 calc R U . . .
H9C H 0.5730 -0.2450 0.3836 0.049 Uiso 1 1 calc R U . . .
C10 C 0.8347(6) -0.1710(5) 0.1302(4) 0.027(2) Uani 1 1 d . . . . .
H10 H 0.8016 -0.1104 0.1179 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8103(6) -0.2226(6) 0.0878(4) 0.039(2) Uani 1 1 d . . . . .
H11A H 0.8303 -0.2015 0.0438 0.059 Uiso 1 1 calc R U . . .
H11B H 0.7439 -0.2167 0.0938 0.059 Uiso 1 1 calc R U . . .
H11C H 0.8409 -0.2828 0.0985 0.059 Uiso 1 1 calc R U . . .
C12 C 0.9364(6) -0.1726(5) 0.1185(4) 0.037(2) Uani 1 1 d . . . . .
H12A H 0.9528 -0.1484 0.0746 0.056 Uiso 1 1 calc R U . . .
H12B H 0.9717 -0.2315 0.1272 0.056 Uiso 1 1 calc R U . . .
H12C H 0.9501 -0.1387 0.1462 0.056 Uiso 1 1 calc R U . . .
C13 C 0.8137(5) 0.0284(4) 0.1687(4) 0.0184(17) Uani 1 1 d . . . . .
C14 C 0.8687(5) 0.0092(4) 0.2178(4) 0.0196(18) Uani 1 1 d . . . . .
C15 C 0.9567(6) 0.0211(5) 0.2042(4) 0.028(2) Uani 1 1 d . . . . .
H15 H 0.9931 0.0095 0.2374 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9933(6) 0.0493(5) 0.1439(4) 0.032(2) Uani 1 1 d . . . . .
H16 H 1.0554 0.0530 0.1349 0.038 Uiso 1 1 calc R U . . .
C17 C 0.9381(5) 0.0716(5) 0.0974(4) 0.029(2) Uani 1 1 d . . . . .
H17 H 0.9618 0.0944 0.0563 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8489(5) 0.0622(4) 0.1080(4) 0.0212(18) Uani 1 1 d . . . . .
C19 C 0.8335(5) -0.0204(5) 0.2856(4) 0.0228(18) Uani 1 1 d . . . . .
H19 H 0.7706 -0.0285 0.2859 0.027 Uiso 1 1 calc R U . . .
C20 C 0.8919(6) -0.1074(5) 0.3127(4) 0.034(2) Uani 1 1 d . . . . .
H20A H 0.9001 -0.1478 0.2836 0.051 Uiso 1 1 calc R U . . .
H20B H 0.8609 -0.1292 0.3534 0.051 Uiso 1 1 calc R U . . .
H20C H 0.9517 -0.1004 0.3183 0.051 Uiso 1 1 calc R U . . .
C21 C 0.8247(6) 0.0453(5) 0.3277(4) 0.032(2) Uani 1 1 d . . . . .
H21A H 0.8854 0.0540 0.3293 0.049 Uiso 1 1 calc R U . . .
H21B H 0.7979 0.0249 0.3702 0.049 Uiso 1 1 calc R U . . .
H21C H 0.7853 0.0994 0.3107 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7937(5) 0.0894(5) 0.0527(4) 0.0247(19) Uani 1 1 d . . . . .
H22 H 0.7294 0.0850 0.0690 0.030 Uiso 1 1 calc R U . . .
C23 C 0.8296(6) 0.0326(6) 0.0027(4) 0.037(2) Uani 1 1 d . . . . .
H23A H 0.7923 0.0528 -0.0320 0.056 Uiso 1 1 calc R U . . .
H23B H 0.8266 -0.0262 0.0210 0.056 Uiso 1 1 calc R U . . .
H23C H 0.8932 0.0347 -0.0133 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7914(6) 0.1828(5) 0.0224(4) 0.039(2) Uani 1 1 d . . . . .
H24A H 0.8532 0.1881 0.0038 0.059 Uiso 1 1 calc R U . . .
H24B H 0.7687 0.2195 0.0546 0.059 Uiso 1 1 calc R U . . .
H24C H 0.7508 0.2001 -0.0104 0.059 Uiso 1 1 calc R U . . .
C25 C 0.4039(5) 0.0969(4) 0.1196(3) 0.0145(16) Uani 1 1 d . . . . .
C26 C 0.3809(5) 0.0169(4) 0.1300(3) 0.0166(17) Uani 1 1 d . . . . .
C27 C 0.3679(5) -0.0151(5) 0.0782(4) 0.0244(19) Uani 1 1 d . . . . .
H27 H 0.3506 -0.0680 0.0851 0.029 Uiso 1 1 calc R U . . .
C28 C 0.3795(6) 0.0276(5) 0.0184(4) 0.0244(19) Uani 1 1 d . . . . .
H28 H 0.3687 0.0054 -0.0157 0.029 Uiso 1 1 calc R U . . .
C29 C 0.4070(5) 0.1037(5) 0.0077(4) 0.0224(18) Uani 1 1 d . . . . .
H29 H 0.4173 0.1321 -0.0343 0.027 Uiso 1 1 calc R U . . .
C30 C 0.4198(5) 0.1391(4) 0.0563(3) 0.0141(16) Uani 1 1 d . . . . .
C31 C 0.3693(5) -0.0364(4) 0.1943(4) 0.0223(18) Uani 1 1 d . . . . .
H31 H 0.3800 -0.0037 0.2251 0.027 Uiso 1 1 calc R U . . .
C32 C 0.4427(6) -0.1206(5) 0.1983(4) 0.030(2) Uani 1 1 d . . . . .
H32A H 0.4338 -0.1551 0.1692 0.045 Uiso 1 1 calc R U . . .
H32B H 0.4376 -0.1521 0.2413 0.045 Uiso 1 1 calc R U . . .
H32C H 0.5035 -0.1083 0.1871 0.045 Uiso 1 1 calc R U . . .
C33 C 0.2729(5) -0.0510(5) 0.2133(4) 0.032(2) Uani 1 1 d . . . . .
H33A H 0.2619 -0.0873 0.1864 0.048 Uiso 1 1 calc R U . . .
H33B H 0.2284 0.0040 0.2085 0.048 Uiso 1 1 calc R U . . .
H33C H 0.2666 -0.0789 0.2573 0.048 Uiso 1 1 calc R U . . .
C34 C 0.4507(5) 0.2217(4) 0.0413(3) 0.0205(18) Uani 1 1 d . . . . .
H34 H 0.4654 0.2326 0.0813 0.025 Uiso 1 1 calc R U . . .
C35 C 0.3755(6) 0.2966(5) 0.0184(4) 0.030(2) Uani 1 1 d . . . . .
H35A H 0.3976 0.3491 0.0099 0.046 Uiso 1 1 calc R U . . .
H35B H 0.3222 0.3018 0.0508 0.046 Uiso 1 1 calc R U . . .
H35C H 0.3581 0.2872 -0.0202 0.046 Uiso 1 1 calc R U . . .
C36 C 0.5391(6) 0.2167(5) -0.0065(4) 0.030(2) Uani 1 1 d . . . . .
H36A H 0.5268 0.2072 -0.0467 0.045 Uiso 1 1 calc R U . . .
H36B H 0.5874 0.1695 0.0098 0.045 Uiso 1 1 calc R U . . .
H36C H 0.5587 0.2703 -0.0127 0.045 Uiso 1 1 calc R U . . .
C37 C 0.2628(5) 0.1488(4) 0.2540(3) 0.0164(17) Uani 1 1 d . . . . .
C38 C 0.2492(5) 0.1115(5) 0.3180(4) 0.0226(18) Uani 1 1 d . . . . .
C39 C 0.1630(5) 0.0987(5) 0.3438(4) 0.0248(19) Uani 1 1 d . . . . .
H39 H 0.1536 0.0724 0.3864 0.030 Uiso 1 1 calc R U . . .
C40 C 0.0915(5) 0.1235(5) 0.3090(4) 0.029(2) Uani 1 1 d . . . . .
H40 H 0.0338 0.1121 0.3269 0.035 Uiso 1 1 calc R U . . .
C41 C 0.1033(5) 0.1650(5) 0.2477(4) 0.029(2) Uani 1 1 d . . . . .
H41 H 0.0526 0.1843 0.2245 0.035 Uiso 1 1 calc R U . . .
C42 C 0.1883(5) 0.1788(4) 0.2196(4) 0.0201(18) Uani 1 1 d . . . . .
C43 C 0.3242(6) 0.0866(6) 0.3603(4) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.3772 0.1090 0.3360 0.055 Uiso 1 1 calc R U . . .
C44 C 0.3575(8) -0.0086(6) 0.3762(5) 0.069(4) Uani 1 1 d . . . . .
H44A H 0.3874 -0.0316 0.3379 0.103 Uiso 1 1 calc R U . . .
H44B H 0.3056 -0.0341 0.3943 0.103 Uiso 1 1 calc R U . . .
H44C H 0.4013 -0.0219 0.4067 0.103 Uiso 1 1 calc R U . . .
C45 C 0.2975(7) 0.1261(6) 0.4199(4) 0.046(3) Uani 1 1 d . . . . .
H45A H 0.3523 0.1199 0.4397 0.070 Uiso 1 1 calc R U . . .
H45B H 0.2545 0.0971 0.4491 0.070 Uiso 1 1 calc R U . . .
H45C H 0.2685 0.1867 0.4093 0.070 Uiso 1 1 calc R U . . .
C46 C 0.1945(5) 0.2313(4) 0.1537(4) 0.0230(18) Uani 1 1 d . . . . .
H46 H 0.2605 0.2311 0.1400 0.028 Uiso 1 1 calc R U . . .
C47 C 0.1440(6) 0.3240(5) 0.1550(4) 0.032(2) Uani 1 1 d . . . . .
H47A H 0.1505 0.3570 0.1126 0.048 Uiso 1 1 calc R U . . .
H47B H 0.1700 0.3477 0.1835 0.048 Uiso 1 1 calc R U . . .
H47C H 0.0791 0.3269 0.1699 0.048 Uiso 1 1 calc R U . . .
C48 C 0.1636(6) 0.1933(5) 0.1055(4) 0.033(2) Uani 1 1 d . . . . .
H48A H 0.1740 0.2268 0.0637 0.049 Uiso 1 1 calc R U . . .
H48B H 0.0984 0.1942 0.1163 0.049 Uiso 1 1 calc R U . . .
H48C H 0.1986 0.1343 0.1054 0.049 Uiso 1 1 calc R U . . .
C49 C 0.5958(5) 0.4837(4) 0.2473(3) 0.0183(17) Uani 1 1 d . . . . .
C50 C 0.5865(5) 0.5284(5) 0.2971(4) 0.0222(18) Uani 1 1 d . . . . .
C51 C 0.5972(7) 0.6125(5) 0.2827(4) 0.041(2) Uani 1 1 d . . . . .
H51 H 0.5927 0.6432 0.3160 0.049 Uiso 1 1 calc R U . . .
C52 C 0.6137(7) 0.6514(6) 0.2223(5) 0.049(3) Uani 1 1 d . . . . .
H52 H 0.6196 0.7088 0.2138 0.059 Uiso 1 1 calc R U . . .
C53 C 0.6218(6) 0.6073(5) 0.1734(4) 0.034(2) Uani 1 1 d . . . . .
H53 H 0.6331 0.6347 0.1313 0.041 Uiso 1 1 calc R U . . .
C54 C 0.6135(5) 0.5227(4) 0.1853(4) 0.0189(17) Uani 1 1 d . . . . .
C55 C 0.5722(6) 0.4902(5) 0.3665(4) 0.026(2) Uani 1 1 d . . . . .
H55 H 0.5622 0.4318 0.3690 0.032 Uiso 1 1 calc R U . . .
C56 C 0.4895(6) 0.5406(5) 0.4029(4) 0.030(2) Uani 1 1 d . . . . .
H56A H 0.4355 0.5488 0.3817 0.045 Uiso 1 1 calc R U . . .
H56B H 0.4999 0.5963 0.4049 0.045 Uiso 1 1 calc R U . . .
H56C H 0.4795 0.5094 0.4456 0.045 Uiso 1 1 calc R U . . .
C57 C 0.6590(6) 0.4804(5) 0.3958(4) 0.034(2) Uani 1 1 d . . . . .
H57A H 0.7103 0.4431 0.3738 0.051 Uiso 1 1 calc R U . . .
H57B H 0.6501 0.4553 0.4403 0.051 Uiso 1 1 calc R U . . .
H57C H 0.6723 0.5365 0.3920 0.051 Uiso 1 1 calc R U . . .
C58 C 0.6224(6) 0.4800(5) 0.1288(4) 0.026(2) Uani 1 1 d . . . . .
H58 H 0.6245 0.4183 0.1450 0.032 Uiso 1 1 calc R U . . .
C59 C 0.5381(7) 0.5152(6) 0.0946(4) 0.045(3) Uani 1 1 d . . . . .
H59A H 0.5296 0.5770 0.0820 0.067 Uiso 1 1 calc R U . . .
H59B H 0.4841 0.5027 0.1227 0.067 Uiso 1 1 calc R U . . .
H59C H 0.5463 0.4885 0.0572 0.067 Uiso 1 1 calc R U . . .
C60 C 0.7102(6) 0.4843(6) 0.0840(4) 0.038(2) Uani 1 1 d . . . . .
H60A H 0.7152 0.4502 0.0510 0.057 Uiso 1 1 calc R U . . .
H60B H 0.7629 0.4616 0.1074 0.057 Uiso 1 1 calc R U . . .
H60C H 0.7089 0.5437 0.0647 0.057 Uiso 1 1 calc R U . . .
C61 C 0.7001(5) 0.2901(4) 0.3299(3) 0.0133(15) Uani 1 1 d . U . . .
C62 C 0.7873(5) 0.2947(4) 0.2982(4) 0.0180(17) Uani 1 1 d . . . . .
C63 C 0.8629(5) 0.2593(5) 0.3305(4) 0.0218(18) Uani 1 1 d . . . . .
H63 H 0.9221 0.2623 0.3093 0.026 Uiso 1 1 calc R U . . .
C64 C 0.8540(6) 0.2201(5) 0.3919(4) 0.027(2) Uani 1 1 d . . . . .
H64 H 0.9066 0.1968 0.4129 0.032 Uiso 1 1 calc R U . . .
C65 C 0.7686(5) 0.2147(5) 0.4233(4) 0.0231(19) Uani 1 1 d . . . . .
H65 H 0.7627 0.1869 0.4657 0.028 Uiso 1 1 calc R U . . .
C66 C 0.6902(5) 0.2502(4) 0.3926(3) 0.0182(17) Uani 1 1 d . U . . .
C67 C 0.8054(5) 0.3331(5) 0.2292(4) 0.0206(18) Uani 1 1 d . . . . .
H67 H 0.7445 0.3606 0.2145 0.025 Uiso 1 1 calc R U . . .
C68 C 0.8575(6) 0.4032(6) 0.2209(4) 0.044(3) Uani 1 1 d . . . . .
H68A H 0.8665 0.4278 0.1763 0.067 Uiso 1 1 calc R U . . .
H68B H 0.9171 0.3789 0.2360 0.067 Uiso 1 1 calc R U . . .
H68C H 0.8224 0.4478 0.2450 0.067 Uiso 1 1 calc R U . . .
C69 C 0.8531(5) 0.2654(6) 0.1885(4) 0.034(2) Uani 1 1 d . . . . .
H69A H 0.8189 0.2206 0.1962 0.052 Uiso 1 1 calc R U . . .
H69B H 0.9153 0.2404 0.1990 0.052 Uiso 1 1 calc R U . . .
H69C H 0.8556 0.2915 0.1441 0.052 Uiso 1 1 calc R U . . .
C70 C 0.5991(6) 0.2443(5) 0.4313(3) 0.027(2) Uani 1 1 d . . . . .
H70 H 0.5505 0.2807 0.4058 0.032 Uiso 1 1 calc R U . . .
C71 C 0.5855(6) 0.1540(6) 0.4431(4) 0.038(2) Uani 1 1 d . . . . .
H71A H 0.5914 0.1345 0.4028 0.057 Uiso 1 1 calc R U . . .
H71B H 0.5244 0.1530 0.4658 0.057 Uiso 1 1 calc R U . . .
H71C H 0.6318 0.1163 0.4683 0.057 Uiso 1 1 calc R U . . .
C72 C 0.5851(6) 0.2791(5) 0.4928(4) 0.038(2) Uani 1 1 d . . . . .
H72A H 0.5934 0.3376 0.4838 0.057 Uiso 1 1 calc R U . . .
H72B H 0.6298 0.2433 0.5200 0.057 Uiso 1 1 calc R U . . .
H72C H 0.5231 0.2787 0.5140 0.057 Uiso 1 1 calc R U . . .
C73 C 0.1874(5) 0.5172(4) 0.2463(3) 0.0210(18) Uani 1 1 d . . . . .
C74 C 0.1056(5) 0.4917(4) 0.2737(4) 0.0218(18) Uani 1 1 d . . . . .
C75 C 0.0346(6) 0.5079(5) 0.2387(4) 0.030(2) Uani 1 1 d . . . . .
H75 H -0.0204 0.4913 0.2575 0.036 Uiso 1 1 calc R U . . .
C76 C 0.0415(6) 0.5477(5) 0.1771(4) 0.034(2) Uani 1 1 d . . . . .
H76 H -0.0083 0.5586 0.1537 0.041 Uiso 1 1 calc R U . . .
C77 C 0.1216(6) 0.5715(5) 0.1497(4) 0.030(2) Uani 1 1 d . . . . .
H77 H 0.1264 0.5986 0.1070 0.036 Uiso 1 1 calc R U . . .
C78 C 0.1952(5) 0.5570(5) 0.1830(4) 0.0243(19) Uani 1 1 d . . . . .
C79 C 0.0944(6) 0.4447(5) 0.3407(4) 0.0260(19) Uani 1 1 d . . . . .
H79 H 0.1510 0.4407 0.3594 0.031 Uiso 1 1 calc R U . . .
C80 C 0.0854(8) 0.3534(6) 0.3425(5) 0.057(3) Uani 1 1 d . . . . .
H80A H 0.0296 0.3552 0.3254 0.085 Uiso 1 1 calc R U . . .
H80B H 0.0824 0.3236 0.3861 0.085 Uiso 1 1 calc R U . . .
H80C H 0.1386 0.3230 0.3173 0.085 Uiso 1 1 calc R U . . .
C81 C 0.0143(7) 0.4926(7) 0.3808(5) 0.058(3) Uani 1 1 d . . . . .
H81A H 0.0228 0.5497 0.3807 0.086 Uiso 1 1 calc R U . . .
H81B H 0.0107 0.4616 0.4239 0.086 Uiso 1 1 calc R U . . .
H81C H -0.0424 0.4977 0.3636 0.086 Uiso 1 1 calc R U . . .
C82 C 0.2789(6) 0.5873(5) 0.1486(4) 0.034(2) Uani 1 1 d . . . . .
H82 H 0.3319 0.5540 0.1711 0.041 Uiso 1 1 calc R U . . .
C83 C 0.2701(7) 0.6819(6) 0.1506(4) 0.052(3) Uani 1 1 d . . . . .
H83A H 0.3269 0.6983 0.1304 0.078 Uiso 1 1 calc R U . . .
H83B H 0.2586 0.6911 0.1945 0.078 Uiso 1 1 calc R U . . .
H83C H 0.2192 0.7168 0.1284 0.078 Uiso 1 1 calc R U . . .
C84 C 0.3025(7) 0.5724(6) 0.0802(4) 0.046(3) Uani 1 1 d . . . . .
H84A H 0.2571 0.6116 0.0550 0.069 Uiso 1 1 calc R U . . .
H84B H 0.3023 0.5134 0.0783 0.069 Uiso 1 1 calc R U . . .
H84C H 0.3633 0.5826 0.0636 0.069 Uiso 1 1 calc R U . . .
C85 C 0.2342(5) 0.5435(4) 0.3944(3) 0.0133(16) Uani 1 1 d . . . . .
C86 C 0.2224(5) 0.4908(4) 0.4525(3) 0.0177(17) Uani 1 1 d . . . . .
C87 C 0.1869(5) 0.5272(5) 0.5063(4) 0.0245(19) Uani 1 1 d . . . . .
H87 H 0.1787 0.4912 0.5455 0.029 Uiso 1 1 calc R U . . .
C88 C 0.1636(6) 0.6138(5) 0.5039(4) 0.034(2) Uani 1 1 d . . . . .
H88 H 0.1403 0.6372 0.5414 0.040 Uiso 1 1 calc R U . . .
C89 C 0.1737(6) 0.6670(5) 0.4472(4) 0.030(2) Uani 1 1 d . . . . .
H89 H 0.1569 0.7271 0.4458 0.036 Uiso 1 1 calc R U . . .
C90 C 0.2087(5) 0.6334(5) 0.3915(4) 0.0238(19) Uani 1 1 d . . . . .
C91 C 0.2509(5) 0.3939(4) 0.4596(3) 0.0183(17) Uani 1 1 d . . . . .
H91 H 0.2559 0.3785 0.4169 0.022 Uiso 1 1 calc R U . . .
C92 C 0.3443(5) 0.3598(5) 0.4820(4) 0.0263(19) Uani 1 1 d . . . . .
H92A H 0.3893 0.3858 0.4525 0.039 Uiso 1 1 calc R U . . .
H92B H 0.3620 0.2978 0.4840 0.039 Uiso 1 1 calc R U . . .
H92C H 0.3417 0.3738 0.5238 0.039 Uiso 1 1 calc R U . . .
C93 C 0.1797(6) 0.3493(5) 0.5036(4) 0.032(2) Uani 1 1 d . . . . .
H93A H 0.1189 0.3746 0.4906 0.048 Uiso 1 1 calc R U . . .
H93B H 0.1790 0.3568 0.5470 0.048 Uiso 1 1 calc R U . . .
H93C H 0.1962 0.2883 0.5010 0.048 Uiso 1 1 calc R U . . .
C94 C 0.2178(6) 0.6949(5) 0.3308(4) 0.034(2) Uani 1 1 d . . . . .
H94 H 0.2285 0.6611 0.2959 0.040 Uiso 1 1 calc R U . . .
C95 C 0.3013(7) 0.7315(6) 0.3250(5) 0.063(3) Uani 1 1 d . . . . .
H95A H 0.3551 0.6849 0.3324 0.095 Uiso 1 1 calc R U . . .
H95B H 0.2914 0.7693 0.3561 0.095 Uiso 1 1 calc R U . . .
H95C H 0.3111 0.7639 0.2827 0.095 Uiso 1 1 calc R U . . .
C96 C 0.1335(7) 0.7644(6) 0.3206(5) 0.054(3) Uani 1 1 d . . . . .
H96A H 0.1228 0.8018 0.3521 0.081 Uiso 1 1 calc R U . . .
H96B H 0.0808 0.7391 0.3246 0.081 Uiso 1 1 calc R U . . .
H96C H 0.1417 0.7977 0.2785 0.081 Uiso 1 1 calc R U . . .
C97 C 0.9631(6) 0.3282(6) 0.0118(4) 0.043(2) Uani 1 1 d . . . . .
H97A H 0.8969 0.3481 0.0112 0.064 Uiso 1 1 calc R U . . .
H97B H 0.9760 0.3089 0.0553 0.064 Uiso 1 1 calc R U . . .
H97C H 0.9866 0.2809 -0.0120 0.064 Uiso 1 1 calc R U . . .
C98 C 0.9737(6) 0.4670(6) 0.0154(4) 0.039(2) Uani 1 1 d . . . . .
H98A H 0.9824 0.4498 0.0603 0.047 Uiso 1 1 calc R U . . .
H98B H 0.9076 0.4904 0.0126 0.047 Uiso 1 1 calc R U . . .
C99 C 0.0157(9) 0.0239(8) 0.5182(5) 0.070(4) Uani 1 1 d . . . . .
H99A H -0.0246 0.0270 0.5587 0.084 Uiso 1 1 calc R U . . .
H99B H 0.0782 -0.0059 0.5275 0.084 Uiso 1 1 calc R U . . .
C100 C 0.0473(8) 0.1602(8) 0.5168(5) 0.073(4) Uani 1 1 d . . . . .
H10A H 0.0376 0.2176 0.4920 0.110 Uiso 1 1 calc R U . . .
H10B H 0.1126 0.1379 0.5202 0.110 Uiso 1 1 calc R U . . .
H10C H 0.0133 0.1624 0.5590 0.110 Uiso 1 1 calc R U . . .
C8 C 0.6393(6) -0.1086(5) 0.3918(4) 0.032(2) Uani 1 1 d . . . . .
H8A H 0.6803 -0.0697 0.3766 0.049 Uiso 1 1 calc R U . . .
H8B H 0.6703 -0.1589 0.4189 0.049 Uiso 1 1 calc R U . . .
H8C H 0.5838 -0.0795 0.4158 0.049 Uiso 1 1 calc R U . . .

_vrf_PLAT308_rf1905a_1_0m        
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)        Bi3 Check 
RESPONSE: Bi-Bi bonds involving Bi3 are not recognised by checkcif - 
the Bi covalent radius used by checkcif is set to 1.48 A
;



_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
Bi1 Sn1 2.8855(5) . ?
Bi1 Bi2 3.0027(4) . ?
Bi1 Sn2 2.9213(6) . ?
Sn1 H 1.67(5) . ?
Sn1 C1 2.203(7) . ?
Sn1 C13 2.199(7) . ?
O1 C97 1.418(10) . ?
O1 C98 1.408(10) . ?
C1 C2 1.412(10) . ?
C1 C6 1.392(10) . ?
Bi2 Bi3 3.0338(4) . ?
Bi2 Sn3 2.9222(5) . ?
Sn2 Bi3 2.9019(5) . ?
Sn2 C25 2.183(7) . ?
Sn2 C37 2.210(7) . ?
O2 C99 1.384(12) . ?
O2 C100 1.426(13) . ?
C2 C3 1.391(10) . ?
C2 C7 1.540(10) . ?
Bi3 Bi4 2.9891(4) . ?
Sn3 Bi4 2.9272(6) . ?
Sn3 C49 2.208(7) . ?
Sn3 C61 2.198(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(12) . ?
Sn4 HA 1.67(5) . ?
Sn4 Bi4 2.8924(5) . ?
Sn4 C73 2.193(7) . ?
Sn4 C85 2.200(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(10) . ?
C6 C10 1.524(11) . ?
C7 H7 1.0000 . ?
C7 C9 1.529(11) . ?
C7 C8 1.518(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.524(11) . ?
C10 C12 1.524(11) . ?
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 C14 1.414(10) . ?
C13 C18 1.404(10) . ?
C14 C15 1.380(11) . ?
C14 C19 1.517(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(11) . ?
C18 C22 1.523(11) . ?
C19 H19 1.0000 . ?
C19 C20 1.543(10) . ?
C19 C21 1.524(10) . ?
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 H22 1.0000 . ?
C22 C23 1.520(11) . ?
C22 C24 1.540(10) . ?
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(9) . ?
C25 C30 1.431(10) . ?
C26 C27 1.403(10) . ?
C26 C31 1.510(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.363(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(10) . ?
C30 C34 1.509(9) . ?
C31 H31 1.0000 . ?
C31 C32 1.539(10) . ?
C31 C33 1.526(11) . ?
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 H34 1.0000 . ?
C34 C35 1.520(10) . ?
C34 C36 1.552(10) . ?
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 C38 1.416(10) . ?
C37 C42 1.399(10) . ?
C38 C39 1.391(10) . ?
C38 C43 1.520(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.368(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(11) . ?
C42 C46 1.528(10) . ?
C43 H43 1.0000 . ?
C43 C44 1.504(13) . ?
C43 C45 1.519(13) . ?
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 H46 1.0000 . ?
C46 C47 1.524(10) . ?
C46 C48 1.523(11) . ?
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 1.402(10) . ?
C49 C54 1.392(10) . ?
C50 C51 1.402(10) . ?
C50 C55 1.523(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.360(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.398(10) . ?
C54 C58 1.512(10) . ?
C55 H55 1.0000 . ?
C55 C56 1.515(11) . ?
C55 C57 1.529(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.525(12) . ?
C58 C60 1.528(11) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.403(10) . ?
C61 C66 1.398(10) . ?
C62 C63 1.392(10) . ?
C62 C67 1.523(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.370(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.380(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.409(10) . ?
C66 C70 1.515(11) . ?
C67 H67 1.0000 . ?
C67 C68 1.528(10) . ?
C67 C69 1.524(11) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.518(11) . ?
C70 C72 1.526(11) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.416(11) . ?
C73 C78 1.409(10) . ?
C74 C75 1.375(11) . ?
C74 C79 1.518(11) . ?
C75 H75 0.9500 . ?
C75 C76 1.375(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.382(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.388(11) . ?
C78 C82 1.514(12) . ?
C79 H79 1.0000 . ?
C79 C80 1.535(11) . ?
C79 C81 1.515(12) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 1.0000 . ?
C82 C83 1.536(11) . ?
C82 C84 1.532(12) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.400(10) . ?
C85 C90 1.421(9) . ?
C86 C87 1.389(10) . ?
C86 C91 1.524(9) . ?
C87 H87 0.9500 . ?
C87 C88 1.369(10) . ?
C88 H88 0.9500 . ?
C88 C89 1.378(11) . ?
C89 H89 0.9500 . ?
C89 C90 1.404(11) . ?
C90 C94 1.509(11) . ?
C91 H91 1.0000 . ?
C91 C92 1.519(10) . ?
C91 C93 1.555(10) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94 1.0000 . ?
C94 C95 1.520(13) . ?
C94 C96 1.501(11) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C98 1.500(16) 2_765 ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C99 1.43(2) 2_556 ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
Sn1 Bi1 Bi2 90.059(13) . . ?
Sn1 Bi1 Sn2 102.446(16) . . ?
Sn2 Bi1 Bi2 80.412(13) . . ?
Bi1 Sn1 H 110(2) . . ?
C1 Sn1 Bi1 118.82(19) . . ?
C1 Sn1 H 105(2) . . ?
C13 Sn1 Bi1 106.29(18) . . ?
C13 Sn1 H 115(2) . . ?
C13 Sn1 C1 102.5(3) . . ?
C98 O1 C97 112.3(7) . . ?
C2 C1 Sn1 124.0(5) . . ?
C6 C1 Sn1 116.0(5) . . ?
C6 C1 C2 119.4(6) . . ?
Bi1 Bi2 Bi3 88.628(11) . . ?
Sn3 Bi2 Bi1 90.063(13) . . ?
Sn3 Bi2 Bi3 80.344(13) . . ?
Bi3 Sn2 Bi1 92.802(15) . . ?
C25 Sn2 Bi1 116.71(19) . . ?
C25 Sn2 Bi3 116.69(17) . . ?
C25 Sn2 C37 103.4(3) . . ?
C37 Sn2 Bi1 120.56(19) . . ?
C37 Sn2 Bi3 106.72(17) . . ?
C99 O2 C100 117.8(8) . . ?
C1 C2 C7 124.1(6) . . ?
C3 C2 C1 119.6(7) . . ?
C3 C2 C7 116.3(7) . . ?
Sn2 Bi3 Bi2 80.200(13) . . ?
Sn2 Bi3 Bi4 87.725(13) . . ?
Bi4 Bi3 Bi2 87.359(10) . . ?
Bi2 Sn3 Bi4 90.653(15) . . ?
C49 Sn3 Bi2 117.24(19) . . ?
C49 Sn3 Bi4 115.2(2) . . ?
C61 Sn3 Bi2 107.51(18) . . ?
C61 Sn3 Bi4 122.57(18) . . ?
C61 Sn3 C49 103.8(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(7) . . ?
C5 C4 H4 119.7 . . ?
Bi4 Sn4 HA 105(2) . . ?
C73 Sn4 HA 111(2) . . ?
C73 Sn4 Bi4 110.29(19) . . ?
C73 Sn4 C85 108.7(3) . . ?
C85 Sn4 HA 105(2) . . ?
C85 Sn4 Bi4 116.45(18) . . ?
Sn3 Bi4 Bi3 81.011(13) . . ?
Sn4 Bi4 Bi3 88.971(13) . . ?
Sn4 Bi4 Sn3 100.980(16) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(8) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.6(7) . . ?
C1 C6 C10 124.3(7) . . ?
C5 C6 C10 116.1(7) . . ?
C2 C7 H7 107.5 . . ?
C9 C7 C2 110.4(6) . . ?
C9 C7 H7 107.5 . . ?
C8 C7 C2 113.3(7) . . ?
C8 C7 H7 107.5 . . ?
C8 C7 C9 110.3(7) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 106.7 . . ?
C6 C10 C11 111.6(7) . . ?
C6 C10 C12 113.5(7) . . ?
C11 C10 H10 106.7 . . ?
C11 C10 C12 111.2(7) . . ?
C12 C10 H10 106.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Sn1 116.4(5) . . ?
C18 C13 Sn1 124.0(6) . . ?
C18 C13 C14 119.1(7) . . ?
C13 C14 C19 122.5(7) . . ?
C15 C14 C13 119.1(7) . . ?
C15 C14 C19 118.4(7) . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 121.9(8) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.4(8) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.3(8) . . ?
C18 C17 H17 118.8 . . ?
C13 C18 C22 123.3(7) . . ?
C17 C18 C13 119.0(7) . . ?
C17 C18 C22 117.7(7) . . ?
C14 C19 H19 107.1 . . ?
C14 C19 C20 112.0(7) . . ?
C14 C19 C21 112.7(6) . . ?
C20 C19 H19 107.1 . . ?
C21 C19 H19 107.1 . . ?
C21 C19 C20 110.6(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22 107.9 . . ?
C18 C22 C24 111.3(7) . . ?
C23 C22 C18 112.5(6) . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C24 109.2(7) . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Sn2 117.9(5) . . ?
C26 C25 C30 118.6(6) . . ?
C30 C25 Sn2 123.1(5) . . ?
C25 C26 C31 123.2(6) . . ?
C27 C26 C25 118.8(7) . . ?
C27 C26 C31 118.0(6) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(7) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.5(7) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(7) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 C34 121.7(6) . . ?
C29 C30 C25 119.5(6) . . ?
C29 C30 C34 118.8(6) . . ?
C26 C31 H31 107.0 . . ?
C26 C31 C32 110.5(6) . . ?
C26 C31 C33 112.7(6) . . ?
C32 C31 H31 107.0 . . ?
C33 C31 H31 107.0 . . ?
C33 C31 C32 112.2(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 107.2 . . ?
C30 C34 C35 111.8(7) . . ?
C30 C34 C36 112.4(6) . . ?
C35 C34 H34 107.2 . . ?
C35 C34 C36 110.7(6) . . ?
C36 C34 H34 107.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Sn2 123.5(5) . . ?
C42 C37 Sn2 116.5(5) . . ?
C42 C37 C38 119.8(7) . . ?
C37 C38 C43 122.9(7) . . ?
C39 C38 C37 118.6(7) . . ?
C39 C38 C43 118.4(7) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.3(7) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(7) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 120.9(8) . . ?
C42 C41 H41 119.5 . . ?
C37 C42 C46 122.9(7) . . ?
C41 C42 C37 119.1(7) . . ?
C41 C42 C46 117.9(7) . . ?
C38 C43 H43 106.8 . . ?
C44 C43 C38 112.1(9) . . ?
C44 C43 H43 106.8 . . ?
C44 C43 C45 110.4(8) . . ?
C45 C43 C38 113.4(7) . . ?
C45 C43 H43 106.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46 106.8 . . ?
C47 C46 C42 110.8(7) . . ?
C47 C46 H46 106.8 . . ?
C48 C46 C42 113.2(6) . . ?
C48 C46 H46 106.8 . . ?
C48 C46 C47 112.1(6) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 Sn3 115.8(5) . . ?
C54 C49 Sn3 123.5(5) . . ?
C54 C49 C50 120.7(7) . . ?
C49 C50 C55 124.7(6) . . ?
C51 C50 C49 118.0(7) . . ?
C51 C50 C55 117.1(7) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 C50 121.7(8) . . ?
C52 C51 H51 119.1 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.8(8) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.7(8) . . ?
C54 C53 H53 119.7 . . ?
C49 C54 C53 119.0(7) . . ?
C49 C54 C58 124.1(6) . . ?
C53 C54 C58 116.8(7) . . ?
C50 C55 H55 107.6 . . ?
C50 C55 C57 109.4(7) . . ?
C56 C55 C50 113.4(7) . . ?
C56 C55 H55 107.6 . . ?
C56 C55 C57 111.2(7) . . ?
C57 C55 H55 107.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58 106.9 . . ?
C54 C58 C59 110.8(7) . . ?
C54 C58 C60 113.5(7) . . ?
C59 C58 H58 106.9 . . ?
C59 C58 C60 111.5(7) . . ?
C60 C58 H58 106.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 Sn3 115.3(5) . . ?
C66 C61 Sn3 124.6(5) . . ?
C66 C61 C62 120.1(6) . . ?
C61 C62 C67 123.9(6) . . ?
C63 C62 C61 118.8(7) . . ?
C63 C62 C67 117.2(7) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 C62 121.6(8) . . ?
C64 C63 H63 119.2 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.1(7) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 119.9 . . ?
C64 C65 C66 120.2(7) . . ?
C66 C65 H65 119.9 . . ?
C61 C66 C65 119.3(7) . . ?
C61 C66 C70 124.1(6) . . ?
C65 C66 C70 116.6(7) . . ?
C62 C67 H67 107.1 . . ?
C62 C67 C68 111.4(7) . . ?
C62 C67 C69 112.1(6) . . ?
C68 C67 H67 107.1 . . ?
C69 C67 H67 107.1 . . ?
C69 C67 C68 111.8(7) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70 107.0 . . ?
C66 C70 C71 111.4(7) . . ?
C66 C70 C72 112.9(7) . . ?
C71 C70 H70 107.0 . . ?
C71 C70 C72 111.2(7) . . ?
C72 C70 H70 107.0 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 Sn4 118.4(5) . . ?
C78 C73 Sn4 122.3(6) . . ?
C78 C73 C74 119.2(7) . . ?
C73 C74 C79 121.9(7) . . ?
C75 C74 C73 119.6(7) . . ?
C75 C74 C79 118.5(7) . . ?
C74 C75 H75 119.3 . . ?
C74 C75 C76 121.4(8) . . ?
C76 C75 H75 119.3 . . ?
C75 C76 H76 120.3 . . ?
C75 C76 C77 119.4(8) . . ?
C77 C76 H76 120.3 . . ?
C76 C77 H77 119.2 . . ?
C76 C77 C78 121.6(8) . . ?
C78 C77 H77 119.2 . . ?
C73 C78 C82 124.1(7) . . ?
C77 C78 C73 118.8(8) . . ?
C77 C78 C82 117.1(7) . . ?
C74 C79 H79 107.5 . . ?
C74 C79 C80 111.5(7) . . ?
C80 C79 H79 107.5 . . ?
C81 C79 C74 111.8(7) . . ?
C81 C79 H79 107.5 . . ?
C81 C79 C80 110.8(8) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82 107.2 . . ?
C78 C82 C83 111.8(7) . . ?
C78 C82 C84 114.0(8) . . ?
C83 C82 H82 107.2 . . ?
C84 C82 H82 107.2 . . ?
C84 C82 C83 109.3(7) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 Sn4 124.6(5) . . ?
C86 C85 C90 119.2(7) . . ?
C90 C85 Sn4 116.1(5) . . ?
C85 C86 C91 122.1(6) . . ?
C87 C86 C85 119.6(7) . . ?
C87 C86 C91 118.3(7) . . ?
C86 C87 H87 119.3 . . ?
C88 C87 C86 121.5(8) . . ?
C88 C87 H87 119.3 . . ?
C87 C88 H88 120.0 . . ?
C87 C88 C89 120.1(8) . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 119.7 . . ?
C88 C89 C90 120.7(7) . . ?
C90 C89 H89 119.7 . . ?
C85 C90 C94 122.8(7) . . ?
C89 C90 C85 119.0(7) . . ?
C89 C90 C94 118.2(7) . . ?
C86 C91 H91 107.4 . . ?
C86 C91 C93 113.0(6) . . ?
C92 C91 C86 111.3(6) . . ?
C92 C91 H91 107.4 . . ?
C92 C91 C93 110.1(6) . . ?
C93 C91 H91 107.4 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94 106.7 . . ?
C90 C94 C95 111.1(8) . . ?
C95 C94 H94 106.7 . . ?
C96 C94 C90 113.9(7) . . ?
C96 C94 H94 106.7 . . ?
C96 C94 C95 111.2(8) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O1 C97 H97A 109.5 . . ?
O1 C97 H97B 109.5 . . ?
O1 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O1 C98 C98 108.1(9) . 2_765 ?
O1 C98 H98A 110.1 . . ?
O1 C98 H98B 110.1 . . ?
C98 C98 H98A 110.1 2_765 . ?
C98 C98 H98B 110.1 2_765 . ?
H98A C98 H98B 108.4 . . ?
O2 C99 C99 111.6(11) . 2_556 ?
O2 C99 H99A 109.3 . . ?
O2 C99 H99B 109.3 . . ?
C99 C99 H99A 109.3 2_556 . ?
C99 C99 H99B 109.3 2_556 . ?
H99A C99 H99B 108.0 . . ?
O2 C100 H10A 109.5 . . ?
O2 C100 H10B 109.5 . . ?
O2 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
Sn1 C1 C2 C3 -166.7(6) . . . . ?
Sn1 C1 C2 C7 13.5(11) . . . . ?
Sn1 C1 C6 C5 168.3(6) . . . . ?
Sn1 C1 C6 C10 -13.2(10) . . . . ?
Sn1 C13 C14 C15 169.6(6) . . . . ?
Sn1 C13 C14 C19 -13.2(9) . . . . ?
Sn1 C13 C18 C17 -168.1(5) . . . . ?
Sn1 C13 C18 C22 11.9(10) . . . . ?
C1 C2 C3 C4 -3.2(12) . . . . ?
C1 C2 C7 C9 124.2(8) . . . . ?
C1 C2 C7 C8 -111.5(8) . . . . ?
C1 C6 C10 C11 -109.6(9) . . . . ?
C1 C6 C10 C12 123.7(8) . . . . ?
Sn2 C25 C26 C27 168.8(6) . . . . ?
Sn2 C25 C26 C31 -11.2(10) . . . . ?
Sn2 C25 C30 C29 -169.2(6) . . . . ?
Sn2 C25 C30 C34 11.1(10) . . . . ?
Sn2 C37 C38 C39 -170.3(6) . . . . ?
Sn2 C37 C38 C43 11.2(11) . . . . ?
Sn2 C37 C42 C41 170.9(6) . . . . ?
Sn2 C37 C42 C46 -13.1(9) . . . . ?
C2 C1 C6 C5 -3.8(12) . . . . ?
C2 C1 C6 C10 174.7(7) . . . . ?
C2 C3 C4 C5 0.9(14) . . . . ?
Sn3 C49 C50 C51 176.4(6) . . . . ?
Sn3 C49 C50 C55 0.9(10) . . . . ?
Sn3 C49 C54 C53 -177.4(6) . . . . ?
Sn3 C49 C54 C58 4.1(11) . . . . ?
Sn3 C61 C62 C63 179.5(5) . . . . ?
Sn3 C61 C62 C67 -3.1(9) . . . . ?
Sn3 C61 C66 C65 -180.0(5) . . . . ?
Sn3 C61 C66 C70 -1.7(10) . . . . ?
C3 C2 C7 C9 -55.6(9) . . . . ?
C3 C2 C7 C8 68.7(9) . . . . ?
C3 C4 C5 C6 0.0(14) . . . . ?
C4 C5 C6 C1 1.5(13) . . . . ?
C4 C5 C6 C10 -177.1(8) . . . . ?
Sn4 C73 C74 C75 176.2(5) . . . . ?
Sn4 C73 C74 C79 -5.3(9) . . . . ?
Sn4 C73 C78 C77 -176.4(5) . . . . ?
Sn4 C73 C78 C82 2.1(10) . . . . ?
Sn4 C85 C86 C87 176.8(5) . . . . ?
Sn4 C85 C86 C91 -0.8(10) . . . . ?
Sn4 C85 C90 C89 -176.5(6) . . . . ?
Sn4 C85 C90 C94 3.3(10) . . . . ?
C5 C6 C10 C11 68.9(10) . . . . ?
C5 C6 C10 C12 -57.7(10) . . . . ?
C6 C1 C2 C3 4.7(11) . . . . ?
C6 C1 C2 C7 -175.1(7) . . . . ?
C7 C2 C3 C4 176.6(8) . . . . ?
C13 C14 C15 C16 -1.6(11) . . . . ?
C13 C14 C19 C20 122.8(7) . . . . ?
C13 C14 C19 C21 -111.7(8) . . . . ?
C13 C18 C22 C23 -112.5(8) . . . . ?
C13 C18 C22 C24 124.6(8) . . . . ?
C14 C13 C18 C17 3.3(10) . . . . ?
C14 C13 C18 C22 -176.7(6) . . . . ?
C14 C15 C16 C17 4.7(12) . . . . ?
C15 C14 C19 C20 -59.9(9) . . . . ?
C15 C14 C19 C21 65.5(9) . . . . ?
C15 C16 C17 C18 -3.9(12) . . . . ?
C16 C17 C18 C13 -0.1(12) . . . . ?
C16 C17 C18 C22 179.9(7) . . . . ?
C17 C18 C22 C23 67.6(9) . . . . ?
C17 C18 C22 C24 -55.4(9) . . . . ?
C18 C13 C14 C15 -2.5(10) . . . . ?
C18 C13 C14 C19 174.7(7) . . . . ?
C19 C14 C15 C16 -178.9(7) . . . . ?
C25 C26 C27 C28 1.9(12) . . . . ?
C25 C26 C31 C32 -115.4(8) . . . . ?
C25 C26 C31 C33 118.2(8) . . . . ?
C25 C30 C34 C35 -109.0(8) . . . . ?
C25 C30 C34 C36 125.8(8) . . . . ?
C26 C25 C30 C29 3.9(11) . . . . ?
C26 C25 C30 C34 -175.8(7) . . . . ?
C26 C27 C28 C29 1.7(13) . . . . ?
C27 C26 C31 C32 64.7(9) . . . . ?
C27 C26 C31 C33 -61.7(9) . . . . ?
C27 C28 C29 C30 -2.5(12) . . . . ?
C28 C29 C30 C25 -0.3(12) . . . . ?
C28 C29 C30 C34 179.4(7) . . . . ?
C29 C30 C34 C35 71.2(9) . . . . ?
C29 C30 C34 C36 -53.9(9) . . . . ?
C30 C25 C26 C27 -4.6(11) . . . . ?
C30 C25 C26 C31 175.4(7) . . . . ?
C31 C26 C27 C28 -178.1(7) . . . . ?
C37 C38 C39 C40 -1.7(12) . . . . ?
C37 C38 C43 C44 -109.0(9) . . . . ?
C37 C38 C43 C45 125.2(8) . . . . ?
C37 C42 C46 C47 -108.0(8) . . . . ?
C37 C42 C46 C48 125.1(8) . . . . ?
C38 C37 C42 C41 -5.2(11) . . . . ?
C38 C37 C42 C46 170.7(7) . . . . ?
C38 C39 C40 C41 -2.6(13) . . . . ?
C39 C38 C43 C44 72.5(10) . . . . ?
C39 C38 C43 C45 -53.3(11) . . . . ?
C39 C40 C41 C42 2.9(13) . . . . ?
C40 C41 C42 C37 1.0(12) . . . . ?
C40 C41 C42 C46 -175.2(7) . . . . ?
C41 C42 C46 C47 68.0(9) . . . . ?
C41 C42 C46 C48 -58.9(10) . . . . ?
C42 C37 C38 C39 5.6(11) . . . . ?
C42 C37 C38 C43 -172.9(7) . . . . ?
C43 C38 C39 C40 176.9(8) . . . . ?
C49 C50 C51 C52 1.7(14) . . . . ?
C49 C50 C55 C56 -126.4(8) . . . . ?
C49 C50 C55 C57 108.9(9) . . . . ?
C49 C54 C58 C59 106.2(8) . . . . ?
C49 C54 C58 C60 -127.6(8) . . . . ?
C50 C49 C54 C53 0.0(12) . . . . ?
C50 C49 C54 C58 -178.6(7) . . . . ?
C50 C51 C52 C53 -1.0(16) . . . . ?
C51 C50 C55 C56 58.0(10) . . . . ?
C51 C50 C55 C57 -66.6(10) . . . . ?
C51 C52 C53 C54 -0.2(16) . . . . ?
C52 C53 C54 C49 0.7(13) . . . . ?
C52 C53 C54 C58 179.4(9) . . . . ?
C53 C54 C58 C59 -72.4(9) . . . . ?
C53 C54 C58 C60 53.9(10) . . . . ?
C54 C49 C50 C51 -1.1(12) . . . . ?
C54 C49 C50 C55 -176.6(7) . . . . ?
C55 C50 C51 C52 177.5(9) . . . . ?
C61 C62 C63 C64 0.2(11) . . . . ?
C61 C62 C67 C68 124.9(8) . . . . ?
C61 C62 C67 C69 -109.0(8) . . . . ?
C61 C66 C70 C71 108.5(8) . . . . ?
C61 C66 C70 C72 -125.5(8) . . . . ?
C62 C61 C66 C65 -0.1(10) . . . . ?
C62 C61 C66 C70 178.1(7) . . . . ?
C62 C63 C64 C65 0.3(12) . . . . ?
C63 C62 C67 C68 -57.7(9) . . . . ?
C63 C62 C67 C69 68.4(9) . . . . ?
C63 C64 C65 C66 -0.8(12) . . . . ?
C64 C65 C66 C61 0.7(11) . . . . ?
C64 C65 C66 C70 -177.7(7) . . . . ?
C65 C66 C70 C71 -73.2(9) . . . . ?
C65 C66 C70 C72 52.8(9) . . . . ?
C66 C61 C62 C63 -0.3(10) . . . . ?
C66 C61 C62 C67 177.1(7) . . . . ?
C67 C62 C63 C64 -177.3(7) . . . . ?
C73 C74 C75 C76 0.7(11) . . . . ?
C73 C74 C79 C80 -113.9(9) . . . . ?
C73 C74 C79 C81 121.5(9) . . . . ?
C73 C78 C82 C83 -94.2(9) . . . . ?
C73 C78 C82 C84 141.3(8) . . . . ?
C74 C73 C78 C77 1.2(11) . . . . ?
C74 C73 C78 C82 179.8(7) . . . . ?
C74 C75 C76 C77 0.3(12) . . . . ?
C75 C74 C79 C80 64.6(10) . . . . ?
C75 C74 C79 C81 -60.0(10) . . . . ?
C75 C76 C77 C78 -0.6(12) . . . . ?
C76 C77 C78 C73 -0.2(12) . . . . ?
C76 C77 C78 C82 -178.9(7) . . . . ?
C77 C78 C82 C83 84.3(9) . . . . ?
C77 C78 C82 C84 -40.2(10) . . . . ?
C78 C73 C74 C75 -1.5(11) . . . . ?
C78 C73 C74 C79 177.0(7) . . . . ?
C79 C74 C75 C76 -177.8(7) . . . . ?
C85 C86 C87 C88 -0.4(12) . . . . ?
C85 C86 C91 C92 97.6(8) . . . . ?
C85 C86 C91 C93 -137.9(7) . . . . ?
C85 C90 C94 C95 -102.1(10) . . . . ?
C85 C90 C94 C96 131.3(9) . . . . ?
C86 C85 C90 C89 1.0(11) . . . . ?
C86 C85 C90 C94 -179.2(7) . . . . ?
C86 C87 C88 C89 1.0(13) . . . . ?
C87 C86 C91 C92 -80.0(9) . . . . ?
C87 C86 C91 C93 44.5(9) . . . . ?
C87 C88 C89 C90 -0.5(13) . . . . ?
C88 C89 C90 C85 -0.5(12) . . . . ?
C88 C89 C90 C94 179.7(8) . . . . ?
C89 C90 C94 C95 77.7(10) . . . . ?
C89 C90 C94 C96 -48.9(11) . . . . ?
C90 C85 C86 C87 -0.6(11) . . . . ?
C90 C85 C86 C91 -178.1(7) . . . . ?
C91 C86 C87 C88 177.2(7) . . . . ?
C97 O1 C98 C98 177.3(9) . . . 2_765 ?
C100 O2 C99 C99 -178.9(14) . . . 2_556 ?

_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_rf1964b_0m
_database_code_depnum_ccdc_archive 'CCDC 2072052'
loop_
_audit_author_name
_audit_author_address
'Roland C Fischer'
;Graz University of Technology
Austria
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_audit_creation_date             2020-11-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H101 Bi2 Sn4, C4 H9 O2'
_chemical_formula_sum            'C76 H110 Bi2 O2 Sn4'
_chemical_formula_weight         1948.35
_chemical_absolute_configuration ?
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   14.1893(5)
_cell_length_b                   14.1893(5)
_cell_length_c                   37.5042(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7551.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.989
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1187 before and 0.0720 after correction.
The Ratio of minimum to maximum transmission is 0.5380.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            192012
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.086
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                15314
_reflns_number_total             16239
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         3.591
_refine_diff_density_min         -1.911
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details 
;
 Flack x determined using 6536 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         16239
_refine_ls_number_restraints     469
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.053
_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)+(0.0553P)²+120.0653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1172
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9005(11)
 0.0995(11)
2. 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
3. Uiso/Uaniso restraints and constraints
C19 \\sim C20: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C69) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C62) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C55) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C41) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C76) \\sim Ueq,
Uanis(C75) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.008 and sigma for terminal atoms of 0.016
Uanis(C20) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C19(H19), C22(H22), C31(H31), C34(H34), C70(H70), C67(H67),
 C58(H58), C55(H55), C46(H46), C43(H43)
4.b Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B), C75(H75A,H75B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28), C29(H29),
 C65(H65), C64(H64), C63(H63), C53(H53), C52(H52), C51(H51), C41(H41), C40(H40),
  C39(H39), C3(H3)
4.d X=CH2 refined with riding coordinates:
 C12(H12A,H12B), C76(H76A,H76B)
4.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C72(H72A,
 H72B,H72C), C71(H71A,H71B,H71C), C69(H69A,H69B,H69C), C68(H68A,H68B,H68C),
 C60(H60A,H60B,H60C), C59(H59A,H59B,H59C), C57(H57A,H57B,H57C), C56(H56A,H56B,
 H56C), C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C45(H45A,H45B,H45C), C44(H44A,
 H44B,H44C), C73(H73A,H73B,H73C)
;
_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
Bi1 Bi 0.45823(4) 0.98069(4) 0.45963(2) 0.01065(13) Uani 1 1 d . . . . .
C1 C 0.7395(13) 1.0479(14) 0.4129(5) 0.021(4) Uani 1 1 d . U . . .
O1 O 0.5928(12) 0.9808(13) 0.5989(5) 0.051(4) Uani 1 1 d . U . . .
Sn1 Sn 0.58620(7) 1.06157(7) 0.40705(3) 0.0121(2) Uani 1 1 d . . . . .
Bi2 Bi 0.50397(4) 0.93874(4) 0.35331(2) 0.01150(13) Uani 1 1 d . . . . .
C2 C 0.7871(13) 1.0112(12) 0.4439(5) 0.018(4) Uani 1 1 d . U . . .
O2 O 0.5534(13) 0.9596(13) 0.6745(5) 0.051(5) Uani 1 1 d . . . . .
Sn2 Sn 0.33358(7) 0.97809(7) 0.39654(3) 0.0098(2) Uani 1 1 d . . . . .
Sn4 Sn 0.49486(7) 0.81173(7) 0.41505(3) 0.0084(2) Uani 1 1 d . . . . .
C4 C 0.9348(14) 1.0789(14) 0.4247(6) 0.025(4) Uani 1 1 d . U . . .
H4 H 0.9995 1.0912 0.4292 0.030 Uiso 1 1 calc R U . . .
C5 C 0.8928(13) 1.1108(14) 0.3939(6) 0.026(4) Uani 1 1 d . U . . .
H5 H 0.9294 1.1435 0.3767 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7958(14) 1.0955(14) 0.3876(5) 0.024(4) Uani 1 1 d . U . . .
C7 C 0.7351(13) 0.9467(13) 0.4701(5) 0.021(4) Uani 1 1 d . U . . .
H7 H 0.6702 0.9352 0.4606 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7866(13) 0.8513(14) 0.4722(6) 0.026(4) Uani 1 1 d . U . . .
H8A H 0.7894 0.8230 0.4483 0.039 Uiso 1 1 calc R U . . .
H8B H 0.7525 0.8090 0.4883 0.039 Uiso 1 1 calc R U . . .
H8C H 0.8508 0.8611 0.4811 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7256(16) 0.9918(17) 0.5076(6) 0.034(5) Uani 1 1 d . U . . .
H9A H 0.6918 1.0518 0.5056 0.051 Uiso 1 1 calc R U . . .
H9B H 0.7885 1.0029 0.5175 0.051 Uiso 1 1 calc R U . . .
H9C H 0.6905 0.9491 0.5233 0.051 Uiso 1 1 calc R U . . .
C10 C 0.7582(15) 1.1290(14) 0.3514(6) 0.029(4) Uani 1 1 d . U . . .
H10 H 0.6883 1.1195 0.3518 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7960(19) 1.0675(17) 0.3219(6) 0.041(6) Uani 1 1 d . U . . .
H11A H 0.7655 1.0844 0.2993 0.061 Uiso 1 1 calc R U . . .
H11B H 0.7830 1.0012 0.3274 0.061 Uiso 1 1 calc R U . . .
H11C H 0.8642 1.0768 0.3197 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7748(17) 1.2314(15) 0.3438(7) 0.038(5) Uani 1 1 d . U . . .
H12A H 0.8058 1.2499 0.3225 0.045 Uiso 1 1 calc R U . . .
H12B H 0.7543 1.2777 0.3604 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5717(15) 1.2169(15) 0.4017(5) 0.027(4) Uani 1 1 d . U . . .
C14 C 0.6139(13) 1.2687(14) 0.4301(5) 0.021(4) Uani 1 1 d . U . . .
C15 C 0.6238(15) 1.3684(14) 0.4265(6) 0.029(4) Uani 1 1 d . U . . .
H15 H 0.6523 1.4046 0.4448 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5913(15) 1.4111(14) 0.3958(6) 0.029(4) Uani 1 1 d . U . . .
H16 H 0.6014 1.4766 0.3924 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5451(14) 1.3608(13) 0.3703(6) 0.025(4) Uani 1 1 d . U . . .
H17 H 0.5201 1.3929 0.3502 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5332(13) 1.2621(13) 0.3730(5) 0.021(4) Uani 1 1 d . U . . .
C19 C 0.6473(13) 1.2262(13) 0.4657(5) 0.020(3) Uani 1 1 d . U . . .
H19 H 0.6429 1.1561 0.4635 0.024 Uiso 1 1 calc R U . . .
C20 C 0.7498(13) 1.2502(14) 0.4742(5) 0.024(4) Uani 1 1 d . U . . .
H20A H 0.7903 1.2276 0.4548 0.036 Uiso 1 1 calc R U . . .
H20B H 0.7682 1.2196 0.4965 0.036 Uiso 1 1 calc R U . . .
H20C H 0.7566 1.3186 0.4766 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5817(16) 1.2558(17) 0.4957(6) 0.034(5) Uani 1 1 d . U . . .
H21A H 0.5829 1.3245 0.4981 0.051 Uiso 1 1 calc R U . . .
H21B H 0.6025 1.2268 0.5181 0.051 Uiso 1 1 calc R U . . .
H21C H 0.5174 1.2351 0.4902 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4730(14) 1.2146(14) 0.3445(5) 0.023(4) Uani 1 1 d . U . . .
H22 H 0.4556 1.1507 0.3537 0.028 Uiso 1 1 calc R U . . .
C23 C 0.5290(17) 1.2004(19) 0.3099(6) 0.043(6) Uani 1 1 d . U . . .
H23A H 0.4852 1.1935 0.2898 0.064 Uiso 1 1 calc R U . . .
H23B H 0.5678 1.1435 0.3119 0.064 Uiso 1 1 calc R U . . .
H23C H 0.5698 1.2551 0.3058 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3812(16) 1.2672(15) 0.3368(6) 0.034(5) Uani 1 1 d . U . . .
H24A H 0.3955 1.3275 0.3253 0.052 Uiso 1 1 calc R U . . .
H24B H 0.3476 1.2787 0.3592 0.052 Uiso 1 1 calc R U . . .
H24C H 0.3417 1.2291 0.3210 0.052 Uiso 1 1 calc R U . . .
C25 C 0.2311(12) 1.0823(11) 0.3771(5) 0.014(3) Uani 1 1 d . U . . .
C26 C 0.2008(12) 1.1576(11) 0.3992(5) 0.016(3) Uani 1 1 d . U . . .
C27 C 0.1393(13) 1.2230(13) 0.3846(5) 0.022(4) Uani 1 1 d . U . . .
H27 H 0.1191 1.2745 0.3989 0.026 Uiso 1 1 calc R U . . .
C28 C 0.1064(13) 1.2159(13) 0.3501(5) 0.022(4) Uani 1 1 d . U . . .
H28 H 0.0646 1.2619 0.3407 0.026 Uiso 1 1 calc R U . . .
C29 C 0.1350(13) 1.1414(13) 0.3297(5) 0.022(4) Uani 1 1 d . U . . .
H29 H 0.1121 1.1362 0.3060 0.027 Uiso 1 1 calc R U . . .
C30 C 0.1970(12) 1.0724(12) 0.3427(5) 0.015(3) Uani 1 1 d . U . . .
C31 C 0.2402(12) 1.1706(13) 0.4369(5) 0.017(4) Uani 1 1 d . U . . .
H31 H 0.2524 1.1061 0.4466 0.021 Uiso 1 1 calc R U . . .
C32 C 0.3320(14) 1.2209(13) 0.4368(6) 0.024(4) Uani 1 1 d . U . . .
H32A H 0.3790 1.1829 0.4242 0.036 Uiso 1 1 calc R U . . .
H32B H 0.3528 1.2312 0.4614 0.036 Uiso 1 1 calc R U . . .
H32C H 0.3249 1.2818 0.4248 0.036 Uiso 1 1 calc R U . . .
C33 C 0.1721(15) 1.2188(14) 0.4627(6) 0.029(4) Uani 1 1 d . U . . .
H33A H 0.1125 1.1839 0.4633 0.043 Uiso 1 1 calc R U . . .
H33B H 0.1603 1.2835 0.4548 0.043 Uiso 1 1 calc R U . . .
H33C H 0.1998 1.2199 0.4867 0.043 Uiso 1 1 calc R U . . .
C34 C 0.2255(15) 0.9933(14) 0.3175(5) 0.026(4) Uani 1 1 d . U . . .
H34 H 0.2500 0.9408 0.3326 0.031 Uiso 1 1 calc R U . . .
C35 C 0.3047(17) 1.0212(17) 0.2924(5) 0.034(5) Uani 1 1 d . U . . .
H35A H 0.3256 0.9658 0.2790 0.052 Uiso 1 1 calc R U . . .
H35B H 0.3575 1.0464 0.3063 0.052 Uiso 1 1 calc R U . . .
H35C H 0.2821 1.0695 0.2758 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1404(18) 0.9525(17) 0.2959(6) 0.036(5) Uani 1 1 d . U . . .
H36A H 0.1287 0.9922 0.2749 0.055 Uiso 1 1 calc R U . . .
H36B H 0.0841 0.9517 0.3110 0.055 Uiso 1 1 calc R U . . .
H36C H 0.1551 0.8882 0.2881 0.055 Uiso 1 1 calc R U . . .
C72 C 0.4873(17) 0.5986(15) 0.5111(6) 0.033(5) Uani 1 1 d . U . . .
H72A H 0.4830 0.5459 0.4943 0.050 Uiso 1 1 calc R U . . .
H72B H 0.4254 0.6096 0.5219 0.050 Uiso 1 1 calc R U . . .
H72C H 0.5331 0.5834 0.5298 0.050 Uiso 1 1 calc R U . . .
C71 C 0.5480(16) 0.7633(14) 0.5170(5) 0.027(4) Uani 1 1 d . U . . .
H71A H 0.5608 0.8220 0.5041 0.041 Uiso 1 1 calc R U . . .
H71B H 0.6050 0.7433 0.5297 0.041 Uiso 1 1 calc R U . . .
H71C H 0.4971 0.7737 0.5342 0.041 Uiso 1 1 calc R U . . .
C70 C 0.5193(13) 0.6883(12) 0.4910(5) 0.017(4) Uani 1 1 d . U . . .
H70 H 0.4641 0.7125 0.4772 0.021 Uiso 1 1 calc R U . . .
C69 C 0.7102(15) 0.6480(13) 0.3411(5) 0.024(4) Uani 1 1 d . U . . .
H69A H 0.6725 0.5908 0.3444 0.037 Uiso 1 1 calc R U . . .
H69B H 0.7771 0.6331 0.3443 0.037 Uiso 1 1 calc R U . . .
H69C H 0.7000 0.6727 0.3170 0.037 Uiso 1 1 calc R U . . .
C68 C 0.7407(13) 0.8081(14) 0.3661(6) 0.025(4) Uani 1 1 d . U . . .
H68A H 0.7326 0.8377 0.3427 0.038 Uiso 1 1 calc R U . . .
H68B H 0.8070 0.7909 0.3695 0.038 Uiso 1 1 calc R U . . .
H68C H 0.7216 0.8525 0.3848 0.038 Uiso 1 1 calc R U . . .
C67 C 0.6807(12) 0.7214(12) 0.3683(5) 0.016(3) Uani 1 1 d . U . . .
H67 H 0.6156 0.7415 0.3614 0.020 Uiso 1 1 calc R U . . .
C66 C 0.5990(13) 0.6671(12) 0.4643(5) 0.018(4) Uani 1 1 d . U . . .
C65 C 0.6723(14) 0.6090(13) 0.4749(5) 0.024(4) Uani 1 1 d . U . . .
H65 H 0.6707 0.5803 0.4978 0.028 Uiso 1 1 calc R U . . .
C64 C 0.7487(15) 0.5924(15) 0.4523(6) 0.029(5) Uani 1 1 d . U . . .
H64 H 0.8014 0.5575 0.4606 0.035 Uiso 1 1 calc R U . . .
C63 C 0.7479(13) 0.6258(13) 0.4184(5) 0.022(4) Uani 1 1 d . U . . .
H63 H 0.7979 0.6099 0.4026 0.026 Uiso 1 1 calc R U . . .
C62 C 0.6736(11) 0.6842(11) 0.4062(5) 0.013(3) Uani 1 1 d . U . . .
C61 C 0.6020(11) 0.7066(11) 0.4300(5) 0.012(3) Uani 1 1 d . U . . .
C60 C 0.2091(14) 0.4897(14) 0.3981(6) 0.029(4) Uani 1 1 d . U . . .
H60A H 0.2424 0.4552 0.3793 0.044 Uiso 1 1 calc R U . . .
H60B H 0.1589 0.5280 0.3875 0.044 Uiso 1 1 calc R U . . .
H60C H 0.1815 0.4448 0.4150 0.044 Uiso 1 1 calc R U . . .
C59 C 0.3632(15) 0.4989(15) 0.4314(6) 0.029(5) Uani 1 1 d . U . . .
H59A H 0.3856 0.4556 0.4129 0.044 Uiso 1 1 calc R U . . .
H59B H 0.3452 0.4630 0.4527 0.044 Uiso 1 1 calc R U . . .
H59C H 0.4136 0.5433 0.4376 0.044 Uiso 1 1 calc R U . . .
C58 C 0.2780(12) 0.5534(12) 0.4176(5) 0.017(3) Uani 1 1 d . U . . .
H58 H 0.3019 0.6003 0.3999 0.021 Uiso 1 1 calc R U . . .
C57 C 0.2394(15) 0.8896(15) 0.5160(6) 0.029(4) Uani 1 1 d . U . . .
H57A H 0.3042 0.8658 0.5153 0.044 Uiso 1 1 calc R U . . .
H57B H 0.2067 0.8630 0.5367 0.044 Uiso 1 1 calc R U . . .
H57C H 0.2404 0.9585 0.5180 0.044 Uiso 1 1 calc R U . . .
C56 C 0.0914(17) 0.9044(16) 0.4805(6) 0.035(5) Uani 1 1 d . U . . .
H56A H 0.0968 0.9732 0.4816 0.052 Uiso 1 1 calc R U . . .
H56B H 0.0540 0.8821 0.5008 0.052 Uiso 1 1 calc R U . . .
H56C H 0.0604 0.8861 0.4582 0.052 Uiso 1 1 calc R U . . .
C55 C 0.1880(13) 0.8612(13) 0.4820(5) 0.020(4) Uani 1 1 d . U . . .
H55 H 0.2247 0.8877 0.4616 0.023 Uiso 1 1 calc R U . . .
C54 C 0.2296(12) 0.6090(12) 0.4474(4) 0.015(3) Uani 1 1 d . U . . .
C53 C 0.1820(13) 0.5590(13) 0.4739(5) 0.022(4) Uani 1 1 d . U . . .
H53 H 0.1817 0.4921 0.4733 0.026 Uiso 1 1 calc R U . . .
C52 C 0.1356(15) 0.6052(15) 0.5008(5) 0.028(4) Uani 1 1 d . U . . .
H52 H 0.1008 0.5705 0.5180 0.033 Uiso 1 1 calc R U . . .
C51 C 0.1395(14) 0.6994(15) 0.5028(5) 0.025(4) Uani 1 1 d . U . . .
H51 H 0.1080 0.7303 0.5219 0.030 Uiso 1 1 calc R U . . .
C50 C 0.1884(12) 0.7540(11) 0.4778(5) 0.014(3) Uani 1 1 d . U . . .
C49 C 0.2322(12) 0.7081(12) 0.4494(5) 0.015(3) Uani 1 1 d . U . . .
C48 C 0.0068(14) 0.7063(14) 0.4027(6) 0.029(4) Uani 1 1 d . U . . .
H48A H -0.0422 0.6895 0.3855 0.043 Uiso 1 1 calc R U . . .
H48B H -0.0227 0.7315 0.4244 0.043 Uiso 1 1 calc R U . . .
H48C H 0.0437 0.6502 0.4088 0.043 Uiso 1 1 calc R U . . .
C47 C 0.0155(13) 0.8678(14) 0.3763(5) 0.025(4) Uani 1 1 d . U . . .
H47A H 0.0589 0.9188 0.3699 0.037 Uiso 1 1 calc R U . . .
H47B H -0.0237 0.8876 0.3965 0.037 Uiso 1 1 calc R U . . .
H47C H -0.0249 0.8532 0.3558 0.037 Uiso 1 1 calc R U . . .
C46 C 0.0715(13) 0.7808(14) 0.3866(5) 0.022(4) Uani 1 1 d . U . . .
H46 H 0.1167 0.8003 0.4057 0.026 Uiso 1 1 calc R U . . .
C45 C 0.4106(15) 0.5719(14) 0.3281(6) 0.030(5) Uani 1 1 d . U . . .
H45A H 0.3850 0.5401 0.3070 0.045 Uiso 1 1 calc R U . . .
H45B H 0.3849 0.5426 0.3496 0.045 Uiso 1 1 calc R U . . .
H45C H 0.4794 0.5661 0.3281 0.045 Uiso 1 1 calc R U . . .
C44 C 0.4276(14) 0.7253(13) 0.2954(6) 0.025(4) Uani 1 1 d . U . . .
H44A H 0.4023 0.6986 0.2733 0.038 Uiso 1 1 calc R U . . .
H44B H 0.4961 0.7165 0.2959 0.038 Uiso 1 1 calc R U . . .
H44C H 0.4131 0.7928 0.2964 0.038 Uiso 1 1 calc R U . . .
C43 C 0.3834(12) 0.6758(13) 0.3272(4) 0.016(3) Uani 1 1 d . U . . .
H43 H 0.4099 0.7056 0.3492 0.019 Uiso 1 1 calc R U . . .
C42 C 0.1293(12) 0.7394(12) 0.3565(5) 0.016(3) Uani 1 1 d . U . . .
C41 C 0.0824(14) 0.7090(14) 0.3255(5) 0.025(4) Uani 1 1 d . U . . .
H41 H 0.0158 0.7154 0.3243 0.030 Uiso 1 1 calc R U . . .
C40 C 0.1286(15) 0.6710(15) 0.2975(5) 0.028(4) Uani 1 1 d . U . . .
H40 H 0.0944 0.6514 0.2770 0.033 Uiso 1 1 calc R U . . .
C39 C 0.2243(14) 0.6604(13) 0.2985(5) 0.021(4) Uani 1 1 d . U . . .
H39 H 0.2562 0.6327 0.2788 0.025 Uiso 1 1 calc R U . . .
C38 C 0.2754(12) 0.6902(11) 0.3282(5) 0.015(3) Uani 1 1 d . U . . .
C37 C 0.2277(12) 0.7305(12) 0.3568(5) 0.014(3) Uani 1 1 d . U . . .
C73 C 0.5367(17) 1.020(2) 0.5727(7) 0.045(6) Uani 1 1 d . U . . .
H73A H 0.5747 1.0312 0.5513 0.068 Uiso 1 1 calc R U . . .
H73B H 0.5102 1.0792 0.5812 0.068 Uiso 1 1 calc R U . . .
H73C H 0.4855 0.9759 0.5669 0.068 Uiso 1 1 calc R U . . .
C74 C 0.5542(16) 0.9018(16) 0.6157(6) 0.033(5) Uani 1 1 d . U . . .
H74A H 0.5674 0.8445 0.6015 0.040 Uiso 1 1 calc R U . . .
H74B H 0.4850 0.9089 0.6178 0.040 Uiso 1 1 calc R U . . .
C76 C 0.5966(19) 0.9624(17) 0.7079(7) 0.046(6) Uani 1 1 d . U . . .
H76A H 0.6484 0.9222 0.7128 0.055 Uiso 1 1 calc R U . . .
H76B H 0.5741 1.0046 0.7256 0.055 Uiso 1 1 calc R U . . .
C75 C 0.5968(15) 0.8925(16) 0.6518(6) 0.033(5) Uani 1 1 d . U . . .
H75A H 0.5866 0.8281 0.6611 0.040 Uiso 1 1 calc R U . . .
H75B H 0.6655 0.9042 0.6505 0.040 Uiso 1 1 calc R U . . .
Sn3 Sn 0.29944(7) 0.78276(7) 0.40499(3) 0.0084(2) Uani 1 1 d . . . . .
C3 C 0.8805(12) 1.0280(12) 0.4492(5) 0.020(4) Uani 1 1 d . U . . .
H3 H 0.9097 1.0044 0.4702 0.024 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
Bi1 Sn1 2.9160(12) . ?
Bi1 Sn2 2.9544(12) . ?
Bi1 Sn4 2.9686(12) . ?
C1 Sn1 2.194(19) . ?
C1 C2 1.44(3) . ?
C1 C6 1.41(3) . ?
O1 C73 1.38(3) . ?
O1 C74 1.40(3) . ?
Sn1 Bi2 2.9087(13) . ?
Sn1 C13 2.22(2) . ?
Bi2 Sn2 2.9640(12) . ?
Bi2 Sn4 2.9370(12) . ?
C2 C7 1.53(3) . ?
C2 C3 1.36(3) . ?
O2 C76 1.39(3) . ?
O2 C75 1.42(3) . ?
Sn2 C25 2.198(15) . ?
Sn2 Sn3 2.8314(14) . ?
Sn4 C61 2.203(16) . ?
Sn4 Sn3 2.8284(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(3) . ?
C4 C3 1.40(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.41(3) . ?
C6 C10 1.53(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.54(3) . ?
C7 C9 1.55(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.51(3) . ?
C10 C12 1.50(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
C13 C14 1.43(3) . ?
C13 C18 1.37(3) . ?
C14 C15 1.43(3) . ?
C14 C19 1.54(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.38(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.36(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.42(3) . ?
C18 C22 1.52(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.53(2) . ?
C19 C21 1.52(3) . ?
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 H22 1.0000 . ?
C22 C23 1.54(3) . ?
C22 C24 1.53(3) . ?
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 1.42(2) . ?
C25 C30 1.39(2) . ?
C26 C27 1.38(2) . ?
C26 C31 1.53(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.38(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.37(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.40(2) . ?
C30 C34 1.52(3) . ?
C31 H31 1.0000 . ?
C31 C32 1.49(3) . ?
C31 C33 1.53(2) . ?
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 H34 1.0000 . ?
C34 C35 1.52(3) . ?
C34 C36 1.56(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C70 1.55(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C70 1.50(3) . ?
C70 H70 1.0000 . ?
C70 C66 1.54(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C67 1.52(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C67 1.50(2) . ?
C67 H67 1.0000 . ?
C67 C62 1.52(2) . ?
C66 C65 1.39(3) . ?
C66 C61 1.40(2) . ?
C65 H65 0.9500 . ?
C65 C64 1.40(3) . ?
C64 H64 0.9500 . ?
C64 C63 1.36(3) . ?
C63 H63 0.9500 . ?
C63 C62 1.42(2) . ?
C62 C61 1.39(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C58 1.52(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C58 1.53(3) . ?
C58 H58 1.0000 . ?
C58 C54 1.53(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C55 1.52(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C55 1.50(3) . ?
C55 H55 1.0000 . ?
C55 C50 1.53(2) . ?
C54 C53 1.40(2) . ?
C54 C49 1.41(2) . ?
C53 H53 0.9500 . ?
C53 C52 1.37(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.34(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.40(3) . ?
C50 C49 1.39(2) . ?
C49 Sn3 2.194(16) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C46 1.52(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C46 1.52(3) . ?
C46 H46 1.0000 . ?
C46 C42 1.51(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C43 1.52(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C43 1.52(3) . ?
C43 H43 1.0000 . ?
C43 C38 1.55(2) . ?
C42 C41 1.41(2) . ?
C42 C37 1.40(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.35(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.37(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.40(2) . ?
C38 C37 1.39(2) . ?
C37 Sn3 2.202(16) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.49(3) . ?
C76 H76A 0.9500 . ?
C76 H76B 0.9500 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C3 H3 0.9500 . ?

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
Sn1 Bi1 Sn2 80.57(3) . . ?
Sn1 Bi1 Sn4 80.09(3) . . ?
Sn2 Bi1 Sn4 69.13(3) . . ?
C2 C1 Sn1 125.2(13) . . ?
C6 C1 Sn1 116.9(14) . . ?
C6 C1 C2 116.7(17) . . ?
C73 O1 C74 114.5(19) . . ?
C1 Sn1 Bi1 121.0(5) . . ?
C1 Sn1 Bi2 114.4(5) . . ?
C1 Sn1 C13 100.9(7) . . ?
Bi2 Sn1 Bi1 89.02(3) . . ?
C13 Sn1 Bi1 113.2(5) . . ?
C13 Sn1 Bi2 119.7(5) . . ?
Sn1 Bi2 Sn2 80.53(3) . . ?
Sn1 Bi2 Sn4 80.74(3) . . ?
Sn4 Bi2 Sn2 69.42(3) . . ?
C1 C2 C7 120.5(16) . . ?
C3 C2 C1 120.7(17) . . ?
C3 C2 C7 118.6(17) . . ?
C76 O2 C75 111.6(17) . . ?
Bi1 Sn2 Bi2 87.25(3) . . ?
C25 Sn2 Bi1 130.8(5) . . ?
C25 Sn2 Bi2 119.0(4) . . ?
C25 Sn2 Sn3 125.6(5) . . ?
Sn3 Sn2 Bi1 91.43(4) . . ?
Sn3 Sn2 Bi2 90.94(4) . . ?
Bi2 Sn4 Bi1 87.49(3) . . ?
C61 Sn4 Bi1 121.6(4) . . ?
C61 Sn4 Bi2 125.9(4) . . ?
C61 Sn4 Sn3 127.8(4) . . ?
Sn3 Sn4 Bi1 91.20(4) . . ?
Sn3 Sn4 Bi2 91.56(4) . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.8(18) . . ?
C3 C4 H4 120.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(18) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.8(19) . . ?
C1 C6 C10 123.0(18) . . ?
C5 C6 C10 116.1(18) . . ?
C2 C7 H7 108.1 . . ?
C2 C7 C8 109.1(16) . . ?
C2 C7 C9 112.2(16) . . ?
C8 C7 H7 108.1 . . ?
C8 C7 C9 111.1(16) . . ?
C9 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 106.8 . . ?
C11 C10 C6 110.3(18) . . ?
C11 C10 H10 106.8 . . ?
C12 C10 C6 114.3(19) . . ?
C12 C10 H10 106.8 . . ?
C12 C10 C11 111.5(18) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 120.0 . . ?
C10 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C14 C13 Sn1 113.9(14) . . ?
C18 C13 Sn1 124.9(14) . . ?
C18 C13 C14 121.0(19) . . ?
C13 C14 C15 118.7(19) . . ?
C13 C14 C19 125.1(17) . . ?
C15 C14 C19 116.1(17) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(19) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(19) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.7(19) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C17 118.2(19) . . ?
C13 C18 C22 124.7(17) . . ?
C17 C18 C22 117.0(17) . . ?
C14 C19 H19 107.3 . . ?
C20 C19 C14 112.6(16) . . ?
C20 C19 H19 107.3 . . ?
C21 C19 C14 110.2(16) . . ?
C21 C19 H19 107.3 . . ?
C21 C19 C20 111.7(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22 107.3 . . ?
C18 C22 C23 111.1(17) . . ?
C18 C22 C24 113.3(17) . . ?
C23 C22 H22 107.3 . . ?
C24 C22 H22 107.3 . . ?
C24 C22 C23 110.1(18) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Sn2 121.0(12) . . ?
C30 C25 Sn2 118.1(12) . . ?
C30 C25 C26 120.9(15) . . ?
C25 C26 C31 121.2(14) . . ?
C27 C26 C25 117.8(17) . . ?
C27 C26 C31 120.9(16) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.2(18) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.8(17) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.1(18) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 C29 118.1(16) . . ?
C25 C30 C34 124.2(15) . . ?
C29 C30 C34 117.7(16) . . ?
C26 C31 H31 106.8 . . ?
C32 C31 C26 112.1(15) . . ?
C32 C31 H31 106.8 . . ?
C32 C31 C33 109.9(16) . . ?
C33 C31 C26 114.1(15) . . ?
C33 C31 H31 106.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 106.7 . . ?
C30 C34 C36 112.9(17) . . ?
C35 C34 C30 112.9(17) . . ?
C35 C34 H34 106.7 . . ?
C35 C34 C36 110.4(17) . . ?
C36 C34 H34 106.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
C72 C70 H70 107.7 . . ?
C71 C70 C72 110.4(16) . . ?
C71 C70 H70 107.7 . . ?
C71 C70 C66 111.2(16) . . ?
C66 C70 C72 111.9(16) . . ?
C66 C70 H70 107.7 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
C69 C67 H67 106.1 . . ?
C69 C67 C62 114.1(14) . . ?
C68 C67 C69 111.8(15) . . ?
C68 C67 H67 106.1 . . ?
C68 C67 C62 111.9(15) . . ?
C62 C67 H67 106.1 . . ?
C65 C66 C70 118.6(17) . . ?
C65 C66 C61 118.6(17) . . ?
C61 C66 C70 122.8(15) . . ?
C66 C65 H65 119.8 . . ?
C66 C65 C64 120.4(18) . . ?
C64 C65 H65 119.8 . . ?
C65 C64 H64 119.8 . . ?
C63 C64 C65 120.4(19) . . ?
C63 C64 H64 119.8 . . ?
C64 C63 H63 119.6 . . ?
C64 C63 C62 120.9(19) . . ?
C62 C63 H63 119.6 . . ?
C63 C62 C67 117.2(15) . . ?
C61 C62 C67 124.8(14) . . ?
C61 C62 C63 118.0(16) . . ?
C66 C61 Sn4 118.9(12) . . ?
C62 C61 Sn4 119.7(12) . . ?
C62 C61 C66 121.4(15) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
C60 C58 C59 111.9(15) . . ?
C60 C58 H58 107.1 . . ?
C60 C58 C54 111.7(15) . . ?
C59 C58 H58 107.1 . . ?
C59 C58 C54 111.6(15) . . ?
C54 C58 H58 107.1 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
C57 C55 H55 107.0 . . ?
C57 C55 C50 110.5(16) . . ?
C56 C55 C57 111.1(17) . . ?
C56 C55 H55 107.0 . . ?
C56 C55 C50 113.9(17) . . ?
C50 C55 H55 107.0 . . ?
C53 C54 C58 118.3(16) . . ?
C53 C54 C49 118.8(16) . . ?
C49 C54 C58 122.9(15) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 C54 120.9(17) . . ?
C52 C53 H53 119.6 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 119.9(18) . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 118.9 . . ?
C52 C51 C50 122.2(19) . . ?
C50 C51 H51 118.9 . . ?
C51 C50 C55 118.5(16) . . ?
C49 C50 C55 123.1(15) . . ?
C49 C50 C51 118.3(16) . . ?
C54 C49 Sn3 116.9(12) . . ?
C50 C49 C54 119.8(15) . . ?
C50 C49 Sn3 123.2(12) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
C48 C46 H46 107.1 . . ?
C47 C46 C48 110.5(16) . . ?
C47 C46 H46 107.1 . . ?
C42 C46 C48 110.7(16) . . ?
C42 C46 C47 114.1(16) . . ?
C42 C46 H46 107.1 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
C45 C43 H43 107.2 . . ?
C45 C43 C38 112.2(15) . . ?
C44 C43 C45 111.1(15) . . ?
C44 C43 H43 107.2 . . ?
C44 C43 C38 111.6(15) . . ?
C38 C43 H43 107.2 . . ?
C41 C42 C46 118.6(16) . . ?
C37 C42 C46 124.6(16) . . ?
C37 C42 C41 116.9(16) . . ?
C42 C41 H41 118.8 . . ?
C40 C41 C42 122.4(18) . . ?
C40 C41 H41 118.8 . . ?
C41 C40 H40 119.8 . . ?
C41 C40 C39 120.4(18) . . ?
C39 C40 H40 119.8 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.2(18) . . ?
C38 C39 H39 119.9 . . ?
C39 C38 C43 117.0(15) . . ?
C37 C38 C43 123.8(15) . . ?
C37 C38 C39 119.2(17) . . ?
C42 C37 Sn3 116.0(12) . . ?
C38 C37 C42 120.9(16) . . ?
C38 C37 Sn3 123.1(12) . . ?
O1 C73 H73A 109.5 . . ?
O1 C73 H73B 109.5 . . ?
O1 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O1 C74 H74A 109.9 . . ?
O1 C74 H74B 109.9 . . ?
O1 C74 C75 108.7(18) . . ?
H74A C74 H74B 108.3 . . ?
C75 C74 H74A 109.9 . . ?
C75 C74 H74B 109.9 . . ?
O2 C76 H76A 120.0 . . ?
O2 C76 H76B 120.0 . . ?
H76A C76 H76B 120.0 . . ?
O2 C75 C74 108.1(19) . . ?
O2 C75 H75A 110.1 . . ?
O2 C75 H75B 110.1 . . ?
C74 C75 H75A 110.1 . . ?
C74 C75 H75B 110.1 . . ?
H75A C75 H75B 108.4 . . ?
Sn4 Sn3 Sn2 72.84(4) . . ?
C49 Sn3 Sn2 129.2(5) . . ?
C49 Sn3 Sn4 113.3(5) . . ?
C49 Sn3 C37 105.0(6) . . ?
C37 Sn3 Sn2 108.5(4) . . ?
C37 Sn3 Sn4 127.7(5) . . ?
C2 C3 C4 122.0(18) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C7 C8 120.5(18) . . . . ?
C1 C2 C7 C9 -116.0(19) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C1 C6 C10 C11 -107(2) . . . . ?
C1 C6 C10 C12 127(2) . . . . ?
O1 C74 C75 O2 77(2) . . . . ?
Sn1 C1 C2 C7 22(2) . . . . ?
Sn1 C1 C2 C3 -162.4(14) . . . . ?
Sn1 C1 C6 C5 164.1(15) . . . . ?
Sn1 C1 C6 C10 -19(2) . . . . ?
Sn1 C13 C14 C15 169.0(14) . . . . ?
Sn1 C13 C14 C19 -13(2) . . . . ?
Sn1 C13 C18 C17 -168.0(14) . . . . ?
Sn1 C13 C18 C22 16(3) . . . . ?
C2 C1 C6 C5 -4(3) . . . . ?
C2 C1 C6 C10 173.1(18) . . . . ?
Sn2 C25 C26 C27 177.2(13) . . . . ?
Sn2 C25 C26 C31 2(2) . . . . ?
Sn2 C25 C30 C29 -177.1(13) . . . . ?
Sn2 C25 C30 C34 0(2) . . . . ?
C4 C5 C6 C1 1(3) . . . . ?
C4 C5 C6 C10 -176.4(19) . . . . ?
C5 C4 C3 C2 -2(3) . . . . ?
C5 C6 C10 C11 70(2) . . . . ?
C5 C6 C10 C12 -56(2) . . . . ?
C6 C1 C2 C7 -171.3(17) . . . . ?
C6 C1 C2 C3 4(3) . . . . ?
C7 C2 C3 C4 174.1(17) . . . . ?
C13 C14 C15 C16 1(3) . . . . ?
C13 C14 C19 C20 126(2) . . . . ?
C13 C14 C19 C21 -108(2) . . . . ?
C13 C18 C22 C23 -105(2) . . . . ?
C13 C18 C22 C24 131(2) . . . . ?
C14 C13 C18 C17 7(3) . . . . ?
C14 C13 C18 C22 -169.6(18) . . . . ?
C14 C15 C16 C17 4(3) . . . . ?
C15 C14 C19 C20 -56(2) . . . . ?
C15 C14 C19 C21 70(2) . . . . ?
C15 C16 C17 C18 -4(3) . . . . ?
C16 C17 C18 C13 -2(3) . . . . ?
C16 C17 C18 C22 174.9(18) . . . . ?
C17 C18 C22 C23 79(2) . . . . ?
C17 C18 C22 C24 -45(2) . . . . ?
C18 C13 C14 C15 -6(3) . . . . ?
C18 C13 C14 C19 171.4(18) . . . . ?
C19 C14 C15 C16 -177.1(18) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
C25 C26 C31 C32 83(2) . . . . ?
C25 C26 C31 C33 -151.5(17) . . . . ?
C25 C30 C34 C35 -96(2) . . . . ?
C25 C30 C34 C36 138.4(19) . . . . ?
C26 C25 C30 C29 3(3) . . . . ?
C26 C25 C30 C34 -179.6(17) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C27 C26 C31 C32 -93(2) . . . . ?
C27 C26 C31 C33 33(2) . . . . ?
C27 C28 C29 C30 0(3) . . . . ?
C28 C29 C30 C25 -1(3) . . . . ?
C28 C29 C30 C34 -179.0(18) . . . . ?
C29 C30 C34 C35 82(2) . . . . ?
C29 C30 C34 C36 -44(2) . . . . ?
C30 C25 C26 C27 -3(3) . . . . ?
C30 C25 C26 C31 -178.3(16) . . . . ?
C31 C26 C27 C28 176.6(17) . . . . ?
C72 C70 C66 C65 -44(2) . . . . ?
C72 C70 C66 C61 138.2(18) . . . . ?
C71 C70 C66 C65 80(2) . . . . ?
C71 C70 C66 C61 -98(2) . . . . ?
C70 C66 C65 C64 -176.3(17) . . . . ?
C70 C66 C61 Sn4 5(2) . . . . ?
C70 C66 C61 C62 -178.3(15) . . . . ?
C69 C67 C62 C63 45(2) . . . . ?
C69 C67 C62 C61 -138.2(17) . . . . ?
C68 C67 C62 C63 -83.3(19) . . . . ?
C68 C67 C62 C61 94(2) . . . . ?
C67 C62 C61 Sn4 -5(2) . . . . ?
C67 C62 C61 C66 178.1(15) . . . . ?
C66 C65 C64 C63 -6(3) . . . . ?
C65 C66 C61 Sn4 -173.0(13) . . . . ?
C65 C66 C61 C62 4(3) . . . . ?
C65 C64 C63 C62 5(3) . . . . ?
C64 C63 C62 C67 177.6(17) . . . . ?
C64 C63 C62 C61 0(3) . . . . ?
C63 C62 C61 Sn4 171.9(12) . . . . ?
C63 C62 C61 C66 -5(2) . . . . ?
C61 C66 C65 C64 2(3) . . . . ?
C60 C58 C54 C53 57(2) . . . . ?
C60 C58 C54 C49 -124.0(19) . . . . ?
C59 C58 C54 C53 -69(2) . . . . ?
C59 C58 C54 C49 109.9(19) . . . . ?
C58 C54 C53 C52 -178.6(18) . . . . ?
C58 C54 C49 C50 -178.6(16) . . . . ?
C58 C54 C49 Sn3 5(2) . . . . ?
C57 C55 C50 C51 65(2) . . . . ?
C57 C55 C50 C49 -117.1(19) . . . . ?
C56 C55 C50 C51 -61(2) . . . . ?
C56 C55 C50 C49 117(2) . . . . ?
C55 C50 C49 C54 179.9(16) . . . . ?
C55 C50 C49 Sn3 -4(2) . . . . ?
C54 C53 C52 C51 -3(3) . . . . ?
C53 C54 C49 C50 1(3) . . . . ?
C53 C54 C49 Sn3 -175.8(13) . . . . ?
C53 C52 C51 C50 1(3) . . . . ?
C52 C51 C50 C55 179.4(19) . . . . ?
C52 C51 C50 C49 2(3) . . . . ?
C51 C50 C49 C54 -2(3) . . . . ?
C51 C50 C49 Sn3 173.6(13) . . . . ?
C49 C54 C53 C52 2(3) . . . . ?
C48 C46 C42 C41 66(2) . . . . ?
C48 C46 C42 C37 -116(2) . . . . ?
C47 C46 C42 C41 -60(2) . . . . ?
C47 C46 C42 C37 119.1(19) . . . . ?
C46 C42 C41 C40 -179.7(19) . . . . ?
C46 C42 C37 C38 179.0(17) . . . . ?
C46 C42 C37 Sn3 -1(2) . . . . ?
C45 C43 C38 C39 -67(2) . . . . ?
C45 C43 C38 C37 112.4(19) . . . . ?
C44 C43 C38 C39 58(2) . . . . ?
C44 C43 C38 C37 -122.2(18) . . . . ?
C43 C38 C37 C42 -178.4(16) . . . . ?
C43 C38 C37 Sn3 1(2) . . . . ?
C42 C41 C40 C39 0(3) . . . . ?
C41 C42 C37 C38 -2(3) . . . . ?
C41 C42 C37 Sn3 178.2(13) . . . . ?
C41 C40 C39 C38 -1(3) . . . . ?
C40 C39 C38 C43 -180.0(17) . . . . ?
C40 C39 C38 C37 0(3) . . . . ?
C39 C38 C37 C42 1(3) . . . . ?
C39 C38 C37 Sn3 -178.9(13) . . . . ?
C37 C42 C41 C40 1(3) . . . . ?
C73 O1 C74 C75 -156(2) . . . . ?
C76 O2 C75 C74 -174(2) . . . . ?
C3 C2 C7 C8 -55(2) . . . . ?
C3 C2 C7 C9 68(2) . . . . ?
C3 C4 C5 C6 2(3) . . . . ?

