#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303498.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4303498
loop_
_publ_author_name
'Daniel Mendoza-Espinosa'
'Tracy A. Hanna'
_publ_section_title
;
Facile Synthesis of Bismuth(III) and Antimony(III) Complexes Supported by
Silylated Calix[5]arenes.
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10312
_journal_page_last               10325
_journal_paper_doi               10.1021/ic9014477
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C66 H85 Bi O7 S2 Si,C2H6OS'
_chemical_formula_sum            'C68 H91 Bi O8 S3 Si'
_chemical_formula_weight         1369.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.877(4)
_cell_angle_beta                 92.901(4)
_cell_angle_gamma                102.414(4)
_cell_formula_units_Z            2
_cell_length_a                   11.377(3)
_cell_length_b                   17.416(4)
_cell_length_c                   20.856(4)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3676.8(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      218(2)
_diffrn_detector_area_resol_mean 'not recorded'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_sigmaI/netI    0.1839
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14957
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         1.85
_diffrn_standards_interval_count 'not recorded'
_diffrn_standards_interval_time  'not recorded'
_diffrn_standards_number         'not recorded'
_exptl_absorpt_coefficient_mu    2.546
_exptl_absorpt_correction_T_max  0.7170
_exptl_absorpt_correction_T_min  0.6169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.338
_refine_diff_density_min         -1.994
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         10473
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0858P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                6317
_reflns_number_total             10473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9014477_si_001_04.cif
_cod_data_source_block           tcu202m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303498
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.06937(5) 0.68654(4) 0.36818(3) 0.03251(19) Uani 1 1 d . . .
Si1 Si -0.0684(3) 0.8212(3) 0.2668(2) 0.0413(10) Uani 1 1 d . . .
O1 O 0.0436(7) 0.7727(5) 0.2638(4) 0.032(2) Uani 1 1 d . . .
S1 S 0.4121(8) 0.7281(6) 0.3609(5) 0.066(4) Uiso 0.511(13) 1 d PD A 1
S1A S 0.4054(8) 0.6511(6) 0.3399(4) 0.058(4) Uiso 0.489(13) 1 d P A 2
C1 C 0.1519(10) 0.7929(7) 0.2380(6) 0.027(3) Uani 1 1 d . . .
O2 O -0.0459(7) 0.8946(6) 0.3482(4) 0.042(2) Uani 1 1 d . . .
S2 S 0.1775(4) 0.6833(3) 0.5482(2) 0.0635(12) Uani 1 1 d . . .
C2 C 0.1731(11) 0.7258(8) 0.1782(6) 0.034(3) Uani 1 1 d . A .
O3 O -0.1217(7) 0.6944(6) 0.3628(4) 0.042(2) Uani 1 1 d . A .
C3 C 0.2784(11) 0.7464(8) 0.1485(6) 0.034(3) Uani 1 1 d . . .
H3A H 0.2947 0.7034 0.1083 0.041 Uiso 1 1 calc R . .
S3 S -0.1687(5) 0.4484(3) 0.0677(2) 0.0758(14) Uani 1 1 d . . .
O4 O -0.0016(7) 0.5784(5) 0.3911(4) 0.036(2) Uani 1 1 d . A .
C4 C 0.3590(11) 0.8287(8) 0.1769(6) 0.032(3) Uani 1 1 d . . .
O5 O 0.0351(7) 0.5955(5) 0.2619(4) 0.033(2) Uani 1 1 d . A .
C5 C 0.3362(12) 0.8919(9) 0.2385(6) 0.039(3) Uani 1 1 d . . .
H5A H 0.3906 0.9469 0.2589 0.047 Uiso 1 1 calc R . .
O6 O 0.3020(17) 0.6696(13) 0.3732(10) 0.047(6) Uiso 0.511(13) 1 d P A 1
O6A O 0.289(2) 0.6923(15) 0.3513(12) 0.062(7) Uiso 0.489(13) 1 d P A 2
C6 C 0.2320(11) 0.8736(8) 0.2700(6) 0.034(3) Uani 1 1 d . . .
O7 O 0.1673(12) 0.7213(7) 0.4943(5) 0.086(4) Uani 1 1 d . A .
C7 C 0.4705(13) 0.8478(10) 0.1394(7) 0.050(4) Uani 1 1 d . . .
C8 C 0.5558(19) 0.7958(17) 0.1465(17) 0.174(14) Uani 1 1 d . . .
H8A H 0.6257 0.8065 0.1235 0.261 Uiso 1 1 calc R . .
H8B H 0.5141 0.7350 0.1246 0.261 Uiso 1 1 calc R . .
H8C H 0.5828 0.8123 0.1960 0.261 Uiso 1 1 calc R . .
O8 O -0.2816(9) 0.4043(7) 0.0156(5) 0.064(3) Uani 1 1 d . . .
C9 C 0.4317(19) 0.8214(15) 0.0648(9) 0.134(11) Uani 1 1 d . . .
H9A H 0.5019 0.8336 0.0425 0.201 Uiso 1 1 calc R . .
H9B H 0.3742 0.8528 0.0589 0.201 Uiso 1 1 calc R . .
H9C H 0.3930 0.7600 0.0432 0.201 Uiso 1 1 calc R . .
C10 C 0.5400(17) 0.9408(12) 0.1716(9) 0.114(9) Uani 1 1 d . . .
H10A H 0.6079 0.9490 0.1465 0.170 Uiso 1 1 calc R . .
H10B H 0.5705 0.9572 0.2206 0.170 Uiso 1 1 calc R . .
H10C H 0.4868 0.9762 0.1685 0.170 Uiso 1 1 calc R . .
C11 C 0.2074(11) 0.9479(8) 0.3350(6) 0.039(3) Uani 1 1 d . . .
H11A H 0.2822 0.9947 0.3532 0.047 Uiso 1 1 calc R . .
H11B H 0.1452 0.9701 0.3188 0.047 Uiso 1 1 calc R . .
C12 C 0.1661(11) 0.9265(8) 0.3961(6) 0.032(3) Uani 1 1 d . . .
C13 C 0.2524(11) 0.9380(8) 0.4506(6) 0.035(3) Uani 1 1 d . . .
H13A H 0.3354 0.9534 0.4471 0.042 Uiso 1 1 calc R . .
C14 C 0.2188(12) 0.9275(7) 0.5104(6) 0.032(3) Uani 1 1 d . . .
C15 C 0.0975(12) 0.9013(8) 0.5136(7) 0.042(4) Uani 1 1 d . . .
H15A H 0.0740 0.8920 0.5531 0.051 Uiso 1 1 calc R . .
C16 C 0.0078(11) 0.8881(8) 0.4588(7) 0.040(4) Uani 1 1 d . . .
C17 C 0.0417(11) 0.9019(8) 0.4003(7) 0.035(3) Uani 1 1 d . . .
C18 C 0.3177(13) 0.9487(9) 0.5725(7) 0.048(4) Uani 1 1 d . . .
C19 C 0.4134(13) 0.8974(10) 0.5474(8) 0.061(4) Uani 1 1 d . . .
H19A H 0.3747 0.8362 0.5290 0.091 Uiso 1 1 calc R . .
H19B H 0.4761 0.9127 0.5868 0.091 Uiso 1 1 calc R . .
H19C H 0.4498 0.9111 0.5109 0.091 Uiso 1 1 calc R . .
C20 C 0.3861(14) 1.0462(9) 0.6014(8) 0.063(5) Uani 1 1 d . . .
H20A H 0.3289 1.0811 0.6177 0.094 Uiso 1 1 calc R . .
H20B H 0.4230 1.0581 0.5642 0.094 Uiso 1 1 calc R . .
H20C H 0.4490 1.0599 0.6401 0.094 Uiso 1 1 calc R . .
C21 C 0.2644(13) 0.9268(10) 0.6313(8) 0.060(5) Uani 1 1 d . . .
H21A H 0.2229 0.8660 0.6125 0.090 Uiso 1 1 calc R . .
H21B H 0.2071 0.9608 0.6500 0.090 Uiso 1 1 calc R . .
H21C H 0.3296 0.9397 0.6687 0.090 Uiso 1 1 calc R . .
C22 C -0.1271(11) 0.8604(8) 0.4635(7) 0.043(4) Uani 1 1 d . . .
H22A H -0.1743 0.8529 0.4199 0.052 Uiso 1 1 calc R . .
H22B H -0.1473 0.9074 0.5021 0.052 Uiso 1 1 calc R . .
C23 C -0.1690(11) 0.7774(8) 0.4750(7) 0.035(3) Uani 1 1 d . A .
C24 C -0.2182(12) 0.7793(10) 0.5352(7) 0.047(4) Uani 1 1 d . . .
H24A H -0.2116 0.8332 0.5723 0.057 Uiso 1 1 calc R . .
C25 C -0.2763(12) 0.7059(9) 0.5430(7) 0.043(4) Uani 1 1 d . B .
C26 C -0.2858(11) 0.6273(9) 0.4868(7) 0.043(4) Uani 1 1 d . . .
H26A H -0.3265 0.5762 0.4901 0.051 Uiso 1 1 calc R . .
C27 C -0.2360(11) 0.6221(8) 0.4250(7) 0.038(3) Uani 1 1 d . A .
C28 C -0.1718(11) 0.6974(8) 0.4224(7) 0.037(3) Uani 1 1 d . . .
C29 C -0.3330(12) 0.7095(8) 0.6088(7) 0.058(4) Uani 1 1 d D . .
C30 C -0.330(2) 0.7993(12) 0.6600(13) 0.055(9) Uiso 0.516(16) 1 d PD B 1
H30A H -0.2468 0.8306 0.6812 0.083 Uiso 0.516(16) 1 calc PR B 1
H30B H -0.3784 0.7963 0.6965 0.083 Uiso 0.516(16) 1 calc PR B 1
H30C H -0.3636 0.8288 0.6354 0.083 Uiso 0.516(16) 1 calc PR B 1
C31 C -0.296(3) 0.6603(17) 0.6461(16) 0.095(13) Uiso 0.516(16) 1 d PD B 1
H31A H -0.2081 0.6725 0.6538 0.143 Uiso 0.516(16) 1 calc PR B 1
H31B H -0.3302 0.5991 0.6181 0.143 Uiso 0.516(16) 1 calc PR B 1
H31C H -0.3258 0.6767 0.6911 0.143 Uiso 0.516(16) 1 calc PR B 1
C32 C -0.4699(19) 0.6686(17) 0.5802(15) 0.072(11) Uiso 0.516(16) 1 d PD B 1
H32A H -0.5043 0.7081 0.5676 0.108 Uiso 0.516(16) 1 calc PR B 1
H32B H -0.5115 0.6568 0.6161 0.108 Uiso 0.516(16) 1 calc PR B 1
H32C H -0.4799 0.6152 0.5390 0.108 Uiso 0.516(16) 1 calc PR B 1
C30A C -0.416(3) 0.7664(18) 0.6311(18) 0.083(12) Uiso 0.484(16) 1 d PD B 2
H30D H -0.3688 0.8244 0.6614 0.124 Uiso 0.484(16) 1 calc PR B 2
H30E H -0.4741 0.7453 0.6565 0.124 Uiso 0.484(16) 1 calc PR B 2
H30F H -0.4584 0.7671 0.5899 0.124 Uiso 0.484(16) 1 calc PR B 2
C31A C -0.225(3) 0.745(2) 0.6678(18) 0.110(16) Uiso 0.484(16) 1 d PD B 2
H31D H -0.1542 0.7727 0.6536 0.166 Uiso 0.484(16) 1 calc PR B 2
H31E H -0.2076 0.6978 0.6774 0.166 Uiso 0.484(16) 1 calc PR B 2
H31F H -0.2446 0.7863 0.7100 0.166 Uiso 0.484(16) 1 calc PR B 2
C32A C -0.394(3) 0.6225(14) 0.6065(19) 0.088(13) Uiso 0.484(16) 1 d PD B 2
H32D H -0.3333 0.5985 0.6211 0.132 Uiso 0.484(16) 1 calc PR B 2
H32E H -0.4330 0.5843 0.5589 0.132 Uiso 0.484(16) 1 calc PR B 2
H32F H -0.4544 0.6285 0.6380 0.132 Uiso 0.484(16) 1 calc PR B 2
C33 C -0.2700(12) 0.5393(8) 0.3609(7) 0.043(4) Uani 1 1 d . . .
H33A H -0.2911 0.5544 0.3219 0.052 Uiso 1 1 calc R A .
H33B H -0.3458 0.5057 0.3672 0.052 Uiso 1 1 calc R . .
C34 C -0.1895(11) 0.4759(8) 0.3334(6) 0.034(3) Uani 1 1 d . A .
C35 C -0.2498(13) 0.3909(9) 0.2909(7) 0.050(4) Uani 1 1 d . . .
H35A H -0.3349 0.3739 0.2875 0.060 Uiso 1 1 calc R A .
C36 C -0.1883(14) 0.3289(8) 0.2524(7) 0.052(4) Uani 1 1 d . A .
C37 C -0.0656(13) 0.3576(8) 0.2557(7) 0.043(4) Uani 1 1 d . . .
H37A H -0.0225 0.3194 0.2283 0.052 Uiso 1 1 calc R A .
C38 C -0.0034(12) 0.4416(9) 0.2985(6) 0.036(3) Uani 1 1 d . A .
C39 C -0.0638(11) 0.5007(8) 0.3418(6) 0.031(3) Uani 1 1 d . . .
C40 C -0.2577(13) 0.2337(10) 0.2098(7) 0.069(5) Uani 1 1 d D . .
C41 C -0.384(2) 0.208(2) 0.2275(16) 0.082(12) Uiso 0.516(16) 1 d PD A 1
H41A H -0.3783 0.1957 0.2686 0.123 Uiso 0.516(16) 1 calc PR B 1
H41B H -0.4330 0.1579 0.1880 0.123 Uiso 0.516(16) 1 calc PR B 1
H41C H -0.4226 0.2557 0.2371 0.123 Uiso 0.516(16) 1 calc PR B 1
C42 C -0.180(3) 0.186(2) 0.2370(18) 0.123(17) Uiso 0.516(16) 1 d PD A 1
H42D H -0.1069 0.2265 0.2669 0.185 Uiso 0.516(16) 1 calc PR B 1
H42E H -0.1589 0.1417 0.1973 0.185 Uiso 0.516(16) 1 calc PR B 1
H42F H -0.2274 0.1589 0.2638 0.185 Uiso 0.516(16) 1 calc PR B 1
C43 C -0.258(3) 0.205(2) 0.1325(11) 0.102(14) Uiso 0.516(16) 1 d PD A 1
H43A H -0.1893 0.1801 0.1194 0.152 Uiso 0.516(16) 1 calc PR B 1
H43B H -0.2509 0.2538 0.1203 0.152 Uiso 0.516(16) 1 calc PR B 1
H43C H -0.3330 0.1619 0.1076 0.152 Uiso 0.516(16) 1 calc PR B 1
C41A C -0.371(2) 0.234(2) 0.1643(15) 0.080(12) Uiso 0.484(16) 1 d PD A 2
H41D H -0.3624 0.2911 0.1652 0.121 Uiso 0.484(16) 1 calc PR B 2
H41E H -0.4443 0.2186 0.1834 0.121 Uiso 0.484(16) 1 calc PR B 2
H41F H -0.3775 0.1926 0.1162 0.121 Uiso 0.484(16) 1 calc PR B 2
C42A C -0.303(3) 0.184(2) 0.2529(17) 0.106(15) Uiso 0.484(16) 1 d PD A 2
H42A H -0.2342 0.1849 0.2828 0.158 Uiso 0.484(16) 1 calc PR B 2
H42B H -0.3439 0.1255 0.2218 0.158 Uiso 0.484(16) 1 calc PR B 2
H42C H -0.3589 0.2113 0.2819 0.158 Uiso 0.484(16) 1 calc PR B 2
C43A C -0.184(2) 0.1844(19) 0.1561(14) 0.066(10) Uiso 0.484(16) 1 d PD A 2
H43D H -0.1049 0.1907 0.1799 0.099 Uiso 0.484(16) 1 calc PR B 2
H43E H -0.1741 0.2074 0.1207 0.099 Uiso 0.484(16) 1 calc PR B 2
H43F H -0.2271 0.1238 0.1338 0.099 Uiso 0.484(16) 1 calc PR B 2
C44 C 0.1344(11) 0.4729(8) 0.2980(7) 0.037(3) Uani 1 1 d . . .
H44A H 0.1694 0.5247 0.3412 0.045 Uiso 1 1 calc R A .
H44B H 0.1745 0.4283 0.2976 0.045 Uiso 1 1 calc R . .
C45 C 0.1593(11) 0.4931(8) 0.2352(6) 0.038(4) Uani 1 1 d . A .
C46 C 0.2387(12) 0.4542(8) 0.1890(7) 0.044(4) Uani 1 1 d . . .
H46A H 0.2734 0.4147 0.1987 0.053 Uiso 1 1 calc R A .
C47 C 0.2683(13) 0.4706(9) 0.1310(7) 0.044(4) Uani 1 1 d . A .
C48 C 0.2165(12) 0.5292(9) 0.1187(7) 0.043(4) Uani 1 1 d . . .
H48A H 0.2336 0.5409 0.0793 0.051 Uiso 1 1 calc R A .
C49 C 0.1410(10) 0.5714(7) 0.1608(6) 0.029(3) Uani 1 1 d . A .
C50 C 0.1136(11) 0.5547(8) 0.2207(6) 0.032(3) Uani 1 1 d . . .
C51 C 0.3602(16) 0.4313(11) 0.0856(9) 0.067(5) Uani 1 1 d . . .
C52 C 0.4111(19) 0.3720(14) 0.1087(10) 0.111(8) Uani 1 1 d . A .
H52A H 0.4689 0.3501 0.0784 0.167 Uiso 1 1 calc R . .
H52B H 0.3455 0.3243 0.1058 0.167 Uiso 1 1 calc R . .
H52C H 0.4519 0.4034 0.1569 0.167 Uiso 1 1 calc R . .
C53 C 0.2993(18) 0.3839(12) 0.0114(9) 0.101(7) Uani 1 1 d . A .
H53A H 0.3564 0.3590 -0.0180 0.151 Uiso 1 1 calc R . .
H53B H 0.2718 0.4234 -0.0045 0.151 Uiso 1 1 calc R . .
H53C H 0.2300 0.3384 0.0083 0.151 Uiso 1 1 calc R . .
C54 C 0.4674(15) 0.5055(12) 0.0891(9) 0.084(6) Uani 1 1 d . A .
H54A H 0.5264 0.4816 0.0608 0.126 Uiso 1 1 calc R . .
H54B H 0.5060 0.5391 0.1376 0.126 Uiso 1 1 calc R . .
H54C H 0.4370 0.5424 0.0712 0.126 Uiso 1 1 calc R . .
C55 C 0.0907(11) 0.6378(8) 0.1459(6) 0.037(3) Uani 1 1 d . . .
H55A H 0.0752 0.6197 0.0949 0.044 Uiso 1 1 calc R A .
H55B H 0.0127 0.6393 0.1636 0.044 Uiso 1 1 calc R . .
C56 C -0.0606(14) 0.8744(11) 0.2067(9) 0.061(5) Uani 1 1 d . . .
C57 C -0.0640(19) 0.8290(13) 0.1346(11) 0.098(7) Uani 1 1 d . . .
H57A H -0.0662 0.7701 0.1185 0.118 Uiso 1 1 calc R . .
C58 C -0.064(3) 0.862(2) 0.0871(15) 0.169(15) Uani 1 1 d . . .
H58A H -0.0660 0.8268 0.0393 0.203 Uiso 1 1 calc R . .
C59 C -0.062(4) 0.944(3) 0.108(2) 0.21(2) Uani 1 1 d . . .
H59A H -0.0638 0.9676 0.0741 0.249 Uiso 1 1 calc R . .
C60 C -0.057(3) 0.9978(18) 0.180(2) 0.150(11) Uani 1 1 d . . .
H60A H -0.0550 1.0565 0.1950 0.180 Uiso 1 1 calc R . .
C61 C -0.0556(18) 0.9613(15) 0.2278(12) 0.095(6) Uani 1 1 d . . .
H61A H -0.0510 0.9960 0.2759 0.114 Uiso 1 1 calc R . .
C62 C -0.2140(12) 0.7407(10) 0.2458(7) 0.057(4) Uani 1 1 d . . .
H62A H -0.2166 0.7130 0.2783 0.085 Uiso 1 1 calc R . .
H62B H -0.2224 0.6977 0.1981 0.085 Uiso 1 1 calc R . .
H62C H -0.2801 0.7686 0.2500 0.085 Uiso 1 1 calc R . .
C63 C 0.533(2) 0.7215(17) 0.4049(10) 0.148(10) Uani 1 1 d D . .
H63A H 0.5103 0.7127 0.4462 0.222 Uiso 1 1 calc R A 1
H63B H 0.5964 0.7745 0.4192 0.222 Uiso 1 1 calc R A 1
H63C H 0.5625 0.6735 0.3748 0.222 Uiso 1 1 calc R A 1
C64 C 0.427(5) 0.715(3) 0.286(3) 0.106(16) Uiso 0.511(13) 1 d P A 1
H64A H 0.5011 0.7548 0.2864 0.159 Uiso 0.511(13) 1 calc PR A 1
H64B H 0.3579 0.7242 0.2645 0.159 Uiso 0.511(13) 1 calc PR A 1
H64C H 0.4331 0.6561 0.2601 0.159 Uiso 0.511(13) 1 calc PR A 1
C64A C 0.445(4) 0.676(2) 0.2710(19) 0.060(10) Uiso 0.489(13) 1 d P A 2
H64D H 0.3859 0.6392 0.2293 0.090 Uiso 0.489(13) 1 calc PR A 2
H64E H 0.5249 0.6675 0.2622 0.090 Uiso 0.489(13) 1 calc PR A 2
H64F H 0.4462 0.7359 0.2824 0.090 Uiso 0.489(13) 1 calc PR A 2
C65 C 0.1915(18) 0.5769(11) 0.5048(9) 0.089(6) Uani 1 1 d . A .
H65A H 0.2724 0.5782 0.4920 0.133 Uiso 1 1 calc R . .
H65B H 0.1315 0.5465 0.4626 0.133 Uiso 1 1 calc R . .
H65C H 0.1782 0.5474 0.5359 0.133 Uiso 1 1 calc R . .
C66 C 0.0271(14) 0.6536(11) 0.5615(10) 0.080(6) Uani 1 1 d . A .
H66A H -0.0005 0.7049 0.5859 0.120 Uiso 1 1 calc R . .
H66B H 0.0226 0.6201 0.5896 0.120 Uiso 1 1 calc R . .
H66C H -0.0242 0.6192 0.5164 0.120 Uiso 1 1 calc R . .
C67 C -0.0925(16) 0.3666(11) 0.0633(9) 0.080(6) Uani 1 1 d . . .
H67A H -0.0630 0.3456 0.0184 0.121 Uiso 1 1 calc R . .
H67B H -0.1490 0.3194 0.0679 0.121 Uiso 1 1 calc R . .
H67C H -0.0244 0.3908 0.1011 0.121 Uiso 1 1 calc R . .
C68 C -0.2092(14) 0.4710(12) 0.1534(7) 0.075(6) Uani 1 1 d . . .
H68A H -0.2528 0.5157 0.1655 0.112 Uiso 1 1 calc R . .
H68B H -0.1360 0.4905 0.1873 0.112 Uiso 1 1 calc R . .
H68C H -0.2607 0.4192 0.1540 0.112 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O5 Bi1 O4 84.9(3) . . ?
O5 Bi1 O3 90.5(3) . . ?
O4 Bi1 O3 83.5(3) . . ?
O5 Bi1 O6A 83.1(5) . . ?
O4 Bi1 O6A 108.4(6) . . ?
O3 Bi1 O6A 165.8(6) . . ?
O5 Bi1 O7 144.6(4) . . ?
O4 Bi1 O7 72.3(3) . . ?
O3 Bi1 O7 112.7(4) . . ?
O6A Bi1 O7 79.1(6) . . ?
O5 Bi1 O6 88.1(4) . . ?
O4 Bi1 O6 94.3(5) . . ?
O3 Bi1 O6 177.6(5) . . ?
O6A Bi1 O6 15.6(6) . . ?
O7 Bi1 O6 67.6(5) . . ?
O2 Si1 O1 104.4(4) . . ?
O2 Si1 C56 109.0(7) . . ?
O1 Si1 C56 112.1(6) . . ?
O2 Si1 C62 112.1(6) . . ?
O1 Si1 C62 108.5(6) . . ?
C56 Si1 C62 110.6(7) . . ?
C1 O1 Si1 124.0(7) . . ?
C64 S1 O6 118(2) . . ?
C64 S1 C63 113(2) . . ?
O6 S1 C63 105.6(14) . . ?
O6A S1A C64A 96.4(17) . . ?
O6A S1A C63 110.4(11) . . ?
C64A S1A C63 99.2(16) . . ?
C6 C1 O1 121.3(10) . . ?
C6 C1 C2 123.0(11) . . ?
O1 C1 C2 115.7(10) . . ?
C17 O2 Si1 123.5(8) . . ?
O7 S2 C66 103.5(8) . . ?
O7 S2 C65 108.9(8) . . ?
C66 S2 C65 95.4(9) . . ?
C1 C2 C3 116.7(11) . . ?
C1 C2 C55 123.2(11) . . ?
C3 C2 C55 120.1(11) . . ?
C28 O3 Bi1 113.6(7) . . ?
C4 C3 C2 122.2(11) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
O8 S3 C68 108.3(7) . . ?
O8 S3 C67 106.4(7) . . ?
C68 S3 C67 97.4(9) . . ?
C39 O4 Bi1 123.4(7) . . ?
C3 C4 C5 118.5(11) . . ?
C3 C4 C7 119.4(11) . . ?
C5 C4 C7 122.1(11) . . ?
C50 O5 Bi1 129.5(7) . . ?
C4 C5 C6 120.9(12) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
S1 O6 Bi1 125.7(13) . . ?
S1A O6A Bi1 152.7(14) . . ?
C1 C6 C5 118.4(11) . . ?
C1 C6 C11 123.0(11) . . ?
C5 C6 C11 118.3(11) . . ?
S2 O7 Bi1 143.4(5) . . ?
C9 C7 C10 109.6(16) . . ?
C9 C7 C8 107.9(19) . . ?
C10 C7 C8 107.5(17) . . ?
C9 C7 C4 110.7(12) . . ?
C10 C7 C4 112.9(12) . . ?
C8 C7 C4 108.0(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 117.2(11) . . ?
C12 C11 H11A 108.0 . . ?
C6 C11 H11A 108.0 . . ?
C12 C11 H11B 108.0 . . ?
C6 C11 H11B 108.0 . . ?
H11A C11 H11B 107.2 . . ?
C13 C12 C17 119.7(12) . . ?
C13 C12 C11 119.4(11) . . ?
C17 C12 C11 120.7(12) . . ?
C12 C13 C14 121.5(12) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 118.7(12) . . ?
C15 C14 C18 121.6(12) . . ?
C13 C14 C18 119.7(11) . . ?
C14 C15 C16 121.2(13) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C17 C16 C15 119.9(12) . . ?
C17 C16 C22 119.4(13) . . ?
C15 C16 C22 120.7(13) . . ?
O2 C17 C16 120.4(11) . . ?
O2 C17 C12 120.5(12) . . ?
C16 C17 C12 119.0(13) . . ?
C21 C18 C19 107.8(13) . . ?
C21 C18 C14 112.1(11) . . ?
C19 C18 C14 110.5(11) . . ?
C21 C18 C20 110.7(11) . . ?
C19 C18 C20 106.6(12) . . ?
C14 C18 C20 108.9(12) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 C23 116.5(11) . . ?
C16 C22 H22A 108.2 . . ?
C23 C22 H22A 108.2 . . ?
C16 C22 H22B 108.2 . . ?
C23 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
C24 C23 C28 118.0(12) . . ?
C24 C23 C22 120.7(12) . . ?
C28 C23 C22 120.9(11) . . ?
C25 C24 C23 123.2(13) . . ?
C25 C24 H24A 118.4 . . ?
C23 C24 H24A 118.4 . . ?
C24 C25 C26 116.9(12) . . ?
C24 C25 C29 122.3(12) . . ?
C26 C25 C29 120.7(12) . . ?
C25 C26 C27 121.8(13) . . ?
C25 C26 H26A 119.1 . . ?
C27 C26 H26A 119.1 . . ?
C28 C27 C26 118.4(12) . . ?
C28 C27 C33 121.1(12) . . ?
C26 C27 C33 119.8(12) . . ?
C27 C28 O3 119.6(11) . . ?
C27 C28 C23 121.1(12) . . ?
O3 C28 C23 118.8(11) . . ?
C31 C29 C30A 126(2) . . ?
C31 C29 C30 110.5(13) . . ?
C30A C29 C30 40.7(13) . . ?
C31 C29 C32A 48.9(14) . . ?
C30A C29 C32A 109.2(14) . . ?
C30 C29 C32A 132(2) . . ?
C31 C29 C31A 55.6(14) . . ?
C30A C29 C31A 107.3(13) . . ?
C30 C29 C31A 69.0(14) . . ?
C32A C29 C31A 104.2(13) . . ?
C31 C29 C25 117.9(18) . . ?
C30A C29 C25 116.3(18) . . ?
C30 C29 C25 113.9(14) . . ?
C32A C29 C25 114.0(17) . . ?
C31A C29 C25 104.8(19) . . ?
C31 C29 C32 106.3(12) . . ?
C30A C29 C32 63.0(14) . . ?
C30 C29 C32 103.2(12) . . ?
C32A C29 C32 59.4(13) . . ?
C31A C29 C32 151(2) . . ?
C25 C29 C32 103.4(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C32A H32D 109.5 . . ?
C29 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C27 C33 C34 125.9(11) . . ?
C27 C33 H33A 105.8 . . ?
C34 C33 H33A 105.8 . . ?
C27 C33 H33B 105.8 . . ?
C34 C33 H33B 105.8 . . ?
H33A C33 H33B 106.2 . . ?
C39 C34 C35 119.2(12) . . ?
C39 C34 C33 123.9(11) . . ?
C35 C34 C33 116.4(12) . . ?
C34 C35 C36 122.7(13) . . ?
C34 C35 H35A 118.6 . . ?
C36 C35 H35A 118.6 . . ?
C37 C36 C35 116.7(12) . . ?
C37 C36 C40 122.3(13) . . ?
C35 C36 C40 121.0(13) . . ?
C36 C37 C38 121.5(12) . . ?
C36 C37 H37A 119.3 . . ?
C38 C37 H37A 119.3 . . ?
C37 C38 C39 121.3(12) . . ?
C37 C38 C44 119.9(11) . . ?
C39 C38 C44 118.7(11) . . ?
O4 C39 C34 120.6(11) . . ?
O4 C39 C38 121.5(11) . . ?
C34 C39 C38 117.9(12) . . ?
C43 C40 C42A 131(2) . . ?
C43 C40 C41 112.0(14) . . ?
C42A C40 C41 49.6(14) . . ?
C43 C40 C43A 44.2(14) . . ?
C42A C40 C43A 109.8(14) . . ?
C41 C40 C43A 133(2) . . ?
C43 C40 C36 113.1(19) . . ?
C42A C40 C36 115.4(18) . . ?
C41 C40 C36 114.8(16) . . ?
C43A C40 C36 112.0(16) . . ?
C43 C40 C42 108.6(13) . . ?
C42A C40 C42 56.2(15) . . ?
C41 C40 C42 105.3(13) . . ?
C43A C40 C42 65.7(14) . . ?
C36 C40 C42 102.0(19) . . ?
C43 C40 C41A 61.9(14) . . ?
C42A C40 C41A 107.8(13) . . ?
C41 C40 C41A 60.2(14) . . ?
C43A C40 C41A 104.7(12) . . ?
C36 C40 C41A 106.5(18) . . ?
C42 C40 C41A 151(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42D 109.5 . . ?
C40 C42 H42E 109.5 . . ?
H42D C42 H42E 109.5 . . ?
C40 C42 H42F 109.5 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41A H41D 109.5 . . ?
C40 C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C40 C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40 C42A H42A 109.5 . . ?
C40 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C40 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C40 C43A H43D 109.5 . . ?
C40 C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C40 C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C45 C44 C38 112.2(10) . . ?
C45 C44 H44A 109.2 . . ?
C38 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C38 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C50 C45 C46 115.9(12) . . ?
C50 C45 C44 123.0(11) . . ?
C46 C45 C44 121.0(13) . . ?
C47 C46 C45 124.6(14) . . ?
C47 C46 H46A 117.7 . . ?
C45 C46 H46A 117.7 . . ?
C48 C47 C46 116.2(12) . . ?
C48 C47 C51 121.1(13) . . ?
C46 C47 C51 122.6(14) . . ?
C49 C48 C47 123.7(13) . . ?
C49 C48 H48A 118.2 . . ?
C47 C48 H48A 118.2 . . ?
C48 C49 C50 119.2(12) . . ?
C48 C49 C55 121.0(12) . . ?
C50 C49 C55 119.7(11) . . ?
O5 C50 C45 120.3(11) . . ?
O5 C50 C49 119.1(11) . . ?
C45 C50 C49 120.4(11) . . ?
C53 C51 C52 109.7(15) . . ?
C53 C51 C47 108.5(14) . . ?
C52 C51 C47 113.6(13) . . ?
C53 C51 C54 108.1(15) . . ?
C52 C51 C54 108.2(16) . . ?
C47 C51 C54 108.6(13) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C2 C55 C49 113.5(10) . . ?
C2 C55 H55A 108.9 . . ?
C49 C55 H55A 108.9 . . ?
C2 C55 H55B 108.9 . . ?
C49 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C61 C56 C57 114.8(19) . . ?
C61 C56 Si1 123.5(15) . . ?
C57 C56 Si1 121.6(15) . . ?
C58 C57 C56 125(2) . . ?
C58 C57 H57A 117.3 . . ?
C56 C57 H57A 117.3 . . ?
C57 C58 C59 119(3) . . ?
C57 C58 H58A 120.5 . . ?
C59 C58 H58A 120.5 . . ?
C58 C59 C60 121(3) . . ?
C58 C59 H59A 119.6 . . ?
C60 C59 H59A 119.6 . . ?
C61 C60 C59 118(3) . . ?
C61 C60 H60A 121.0 . . ?
C59 C60 H60A 121.0 . . ?
C60 C61 C56 122(2) . . ?
C60 C61 H61A 119.2 . . ?
C56 C61 H61A 119.2 . . ?
Si1 C62 H62A 109.5 . . ?
Si1 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si1 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
S1 C63 S1A 41.3(6) . . ?
S1 C63 H63A 109.5 . . ?
S1A C63 H63A 101.6 . . ?
S1 C63 H63B 109.5 . . ?
S1A C63 H63B 144.4 . . ?
H63A C63 H63B 109.5 . . ?
S1 C63 H63C 109.5 . . ?
S1A C63 H63C 74.8 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
S1 C64 H64A 109.5 . . ?
S1 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
S1 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
S1A C64A H64D 109.5 . . ?
S1A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
S1A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
S2 C65 H65A 109.5 . . ?
S2 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
S2 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
S2 C66 H66A 109.5 . . ?
S2 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
S2 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
S3 C67 H67A 109.5 . . ?
S3 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
S3 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
S3 C68 H68A 109.5 . . ?
S3 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
S3 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
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 O5 2.119(7) . ?
Bi1 O4 2.125(8) . ?
Bi1 O3 2.207(8) . ?
Bi1 O6A 2.53(2) . ?
Bi1 O7 2.589(10) . ?
Bi1 O6 2.73(2) . ?
Si1 O2 1.646(9) . ?
Si1 O1 1.666(9) . ?
Si1 C56 1.821(18) . ?
Si1 C62 1.831(14) . ?
O1 C1 1.399(13) . ?
S1 C64 1.51(5) . ?
S1 O6 1.54(2) . ?
S1 C63 1.662(16) . ?
S1A O6A 1.62(3) . ?
S1A C64A 1.71(4) . ?
S1A C63 1.79(2) . ?
C1 C6 1.382(16) . ?
C1 C2 1.415(16) . ?
O2 C17 1.385(15) . ?
S2 O7 1.521(11) . ?
S2 C66 1.747(16) . ?
S2 C65 1.766(17) . ?
C2 C3 1.418(16) . ?
C2 C55 1.482(16) . ?
O3 C28 1.381(14) . ?
C3 C4 1.402(16) . ?
C3 H3A 0.9400 . ?
S3 O8 1.486(10) . ?
S3 C68 1.782(14) . ?
S3 C67 1.796(17) . ?
O4 C39 1.349(13) . ?
C4 C5 1.410(17) . ?
C4 C7 1.566(17) . ?
O5 C50 1.386(14) . ?
C5 C6 1.421(16) . ?
C5 H5A 0.9400 . ?
C6 C11 1.555(16) . ?
C7 C9 1.45(2) . ?
C7 C10 1.50(2) . ?
C7 C8 1.50(2) . ?
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 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.530(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.386(17) . ?
C12 C17 1.406(17) . ?
C13 C14 1.389(16) . ?
C13 H13A 0.9400 . ?
C14 C15 1.371(17) . ?
C14 C18 1.543(18) . ?
C15 C16 1.406(18) . ?
C15 H15A 0.9400 . ?
C16 C17 1.390(18) . ?
C16 C22 1.526(16) . ?
C18 C21 1.536(19) . ?
C18 C19 1.539(19) . ?
C18 C20 1.563(18) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
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 C23 1.536(18) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.390(17) . ?
C23 C28 1.391(17) . ?
C24 C25 1.383(19) . ?
C24 H24A 0.9400 . ?
C25 C26 1.391(17) . ?
C25 C29 1.531(18) . ?
C26 C27 1.414(17) . ?
C26 H26A 0.9400 . ?
C27 C28 1.380(18) . ?
C27 C33 1.492(17) . ?
C29 C31 1.469(17) . ?
C29 C30A 1.472(18) . ?
C29 C30 1.504(17) . ?
C29 C32A 1.507(18) . ?
C29 C31A 1.529(18) . ?
C29 C32 1.545(17) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A H30E 0.9700 . ?
C30A H30F 0.9700 . ?
C31A H31D 0.9700 . ?
C31A H31E 0.9700 . ?
C31A H31F 0.9700 . ?
C32A H32D 0.9700 . ?
C32A H32E 0.9700 . ?
C32A H32F 0.9700 . ?
C33 C34 1.544(17) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C39 1.383(16) . ?
C34 C35 1.389(17) . ?
C35 C36 1.417(19) . ?
C35 H35A 0.9400 . ?
C36 C37 1.366(18) . ?
C36 C40 1.544(19) . ?
C37 C38 1.383(17) . ?
C37 H37A 0.9400 . ?
C38 C39 1.412(17) . ?
C38 C44 1.548(17) . ?
C40 C43 1.490(18) . ?
C40 C42A 1.503(18) . ?
C40 C41 1.521(18) . ?
C40 C43A 1.532(18) . ?
C40 C42 1.557(19) . ?
C40 C41A 1.566(18) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42D 0.9700 . ?
C42 H42E 0.9700 . ?
C42 H42F 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C41A H41D 0.9700 . ?
C41A H41E 0.9700 . ?
C41A H41F 0.9700 . ?
C42A H42A 0.9700 . ?
C42A H42B 0.9700 . ?
C42A H42C 0.9700 . ?
C43A H43D 0.9700 . ?
C43A H43E 0.9700 . ?
C43A H43F 0.9700 . ?
C44 C45 1.509(17) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C50 1.410(18) . ?
C45 C46 1.431(17) . ?
C46 C47 1.389(18) . ?
C46 H46A 0.9400 . ?
C47 C48 1.379(19) . ?
C47 C51 1.537(18) . ?
C48 C49 1.377(17) . ?
C48 H48A 0.9400 . ?
C49 C50 1.423(16) . ?
C49 C55 1.519(17) . ?
C51 C53 1.49(2) . ?
C51 C52 1.50(2) . ?
C51 C54 1.55(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 C61 1.39(2) . ?
C56 C57 1.39(2) . ?
C57 C58 1.32(3) . ?
C57 H57A 0.9400 . ?
C58 C59 1.32(4) . ?
C58 H58A 0.9400 . ?
C59 C60 1.43(4) . ?
C59 H59A 0.9400 . ?
C60 C61 1.37(3) . ?
C60 H60A 0.9400 . ?
C61 H61A 0.9400 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C64A H64D 0.9700 . ?
C64A H64E 0.9700 . ?
C64A H64F 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 H66C 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Si1 O1 C1 -97.7(9) . . . . ?
C56 Si1 O1 C1 20.1(11) . . . . ?
C62 Si1 O1 C1 142.5(9) . . . . ?
Si1 O1 C1 C6 62.9(14) . . . . ?
Si1 O1 C1 C2 -117.4(10) . . . . ?
O1 Si1 O2 C17 -6.3(11) . . . . ?
C56 Si1 O2 C17 -126.2(11) . . . . ?
C62 Si1 O2 C17 111.0(11) . . . . ?
C6 C1 C2 C3 -4.2(19) . . . . ?
O1 C1 C2 C3 176.1(10) . . . . ?
C6 C1 C2 C55 176.7(12) . . . . ?
O1 C1 C2 C55 -2.9(18) . . . . ?
O5 Bi1 O3 C28 139.0(8) . . . . ?
O4 Bi1 O3 C28 54.1(8) . . . . ?
O6A Bi1 O3 C28 -158(2) . . . . ?
O7 Bi1 O3 C28 -13.7(9) . . . . ?
O6 Bi1 O3 C28 82(12) . . . . ?
C1 C2 C3 C4 0.8(19) . . . . ?
C55 C2 C3 C4 179.8(12) . . . . ?
O5 Bi1 O4 C39 -14.1(9) . . . . ?
O3 Bi1 O4 C39 77.1(9) . . . . ?
O6A Bi1 O4 C39 -95.0(10) . . . . ?
O7 Bi1 O4 C39 -166.6(10) . . . . ?
O6 Bi1 O4 C39 -101.8(9) . . . . ?
C2 C3 C4 C5 2.1(19) . . . . ?
C2 C3 C4 C7 -177.5(12) . . . . ?
O4 Bi1 O5 C50 -97.0(10) . . . . ?
O3 Bi1 O5 C50 179.5(10) . . . . ?
O6A Bi1 O5 C50 12.3(12) . . . . ?
O7 Bi1 O5 C50 -47.6(12) . . . . ?
O6 Bi1 O5 C50 -2.5(11) . . . . ?
C3 C4 C5 C6 -1.7(19) . . . . ?
C7 C4 C5 C6 177.8(13) . . . . ?
C64 S1 O6 Bi1 -78(3) . . . . ?
C63 S1 O6 Bi1 154.1(12) . . . . ?
O5 Bi1 O6 S1 95.0(13) . . . . ?
O4 Bi1 O6 S1 179.8(12) . . . . ?
O3 Bi1 O6 S1 152(11) . . . . ?
O6A Bi1 O6 S1 24(2) . . . . ?
O7 Bi1 O6 S1 -111.3(13) . . . . ?
C64A S1A O6A Bi1 131(3) . . . . ?
C63 S1A O6A Bi1 -126(3) . . . . ?
O5 Bi1 O6A S1A -69(3) . . . . ?
O4 Bi1 O6A S1A 13(3) . . . . ?
O3 Bi1 O6A S1A -133(3) . . . . ?
O7 Bi1 O6A S1A 80(3) . . . . ?
O6 Bi1 O6A S1A 39(3) . . . . ?
O1 C1 C6 C5 -175.8(11) . . . . ?
C2 C1 C6 C5 4.6(19) . . . . ?
O1 C1 C6 C11 -1.5(19) . . . . ?
C2 C1 C6 C11 178.9(12) . . . . ?
C4 C5 C6 C1 -1.5(19) . . . . ?
C4 C5 C6 C11 -176.0(12) . . . . ?
C66 S2 O7 Bi1 -60.0(15) . . . . ?
C65 S2 O7 Bi1 40.6(16) . . . . ?
O5 Bi1 O7 S2 -46.4(16) . . . . ?
O4 Bi1 O7 S2 6.1(13) . . . . ?
O3 Bi1 O7 S2 80.9(14) . . . . ?
O6A Bi1 O7 S2 -107.5(15) . . . . ?
O6 Bi1 O7 S2 -96.5(14) . . . . ?
C3 C4 C7 C9 51(2) . . . . ?
C5 C4 C7 C9 -129.1(17) . . . . ?
C3 C4 C7 C10 173.8(15) . . . . ?
C5 C4 C7 C10 -6(2) . . . . ?
C3 C4 C7 C8 -67(2) . . . . ?
C5 C4 C7 C8 113.0(18) . . . . ?
C1 C6 C11 C12 47.9(17) . . . . ?
C5 C6 C11 C12 -137.9(12) . . . . ?
C6 C11 C12 C13 91.8(14) . . . . ?
C6 C11 C12 C17 -93.3(14) . . . . ?
C17 C12 C13 C14 -1.3(18) . . . . ?
C11 C12 C13 C14 173.7(11) . . . . ?
C12 C13 C14 C15 2.9(18) . . . . ?
C12 C13 C14 C18 -174.7(12) . . . . ?
C13 C14 C15 C16 -2.2(19) . . . . ?
C18 C14 C15 C16 175.4(12) . . . . ?
C14 C15 C16 C17 -0.2(19) . . . . ?
C14 C15 C16 C22 -179.0(11) . . . . ?
Si1 O2 C17 C16 -115.8(11) . . . . ?
Si1 O2 C17 C12 66.6(14) . . . . ?
C15 C16 C17 O2 -175.7(11) . . . . ?
C22 C16 C17 O2 3.1(17) . . . . ?
C15 C16 C17 C12 1.9(18) . . . . ?
C22 C16 C17 C12 -179.3(11) . . . . ?
C13 C12 C17 O2 176.4(11) . . . . ?
C11 C12 C17 O2 1.6(17) . . . . ?
C13 C12 C17 C16 -1.2(18) . . . . ?
C11 C12 C17 C16 -176.1(11) . . . . ?
C15 C14 C18 C21 6.6(18) . . . . ?
C13 C14 C18 C21 -175.8(12) . . . . ?
C15 C14 C18 C19 126.9(13) . . . . ?
C13 C14 C18 C19 -55.5(16) . . . . ?
C15 C14 C18 C20 -116.2(14) . . . . ?
C13 C14 C18 C20 61.4(15) . . . . ?
C17 C16 C22 C23 125.0(13) . . . . ?
C15 C16 C22 C23 -56.2(16) . . . . ?
C16 C22 C23 C24 118.0(14) . . . . ?
C16 C22 C23 C28 -69.4(16) . . . . ?
C28 C23 C24 C25 -4(2) . . . . ?
C22 C23 C24 C25 168.5(13) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C23 C24 C25 C29 -178.2(13) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C29 C25 C26 C27 178.9(12) . . . . ?
C25 C26 C27 C28 3(2) . . . . ?
C25 C26 C27 C33 -167.3(12) . . . . ?
C26 C27 C28 O3 179.7(11) . . . . ?
C33 C27 C28 O3 -10.2(19) . . . . ?
C26 C27 C28 C23 -8(2) . . . . ?
C33 C27 C28 C23 161.9(12) . . . . ?
Bi1 O3 C28 C27 -93.5(12) . . . . ?
Bi1 O3 C28 C23 94.1(12) . . . . ?
C24 C23 C28 C27 9(2) . . . . ?
C22 C23 C28 C27 -164.0(12) . . . . ?
C24 C23 C28 O3 -179.0(11) . . . . ?
C22 C23 C28 O3 8.2(18) . . . . ?
C24 C25 C29 C31 -126.3(18) . . . . ?
C26 C25 C29 C31 56(2) . . . . ?
C24 C25 C29 C30A 51(2) . . . . ?
C26 C25 C29 C30A -126.7(18) . . . . ?
C24 C25 C29 C30 6(2) . . . . ?
C26 C25 C29 C30 -171.8(15) . . . . ?
C24 C25 C29 C32A 179.0(18) . . . . ?
C26 C25 C29 C32A 2(2) . . . . ?
C24 C25 C29 C31A -67.6(19) . . . . ?
C26 C25 C29 C31A 115.0(18) . . . . ?
C24 C25 C29 C32 116.8(17) . . . . ?
C26 C25 C29 C32 -60.5(17) . . . . ?
C28 C27 C33 C34 85.9(18) . . . . ?
C26 C27 C33 C34 -104.1(16) . . . . ?
C27 C33 C34 C39 -31(2) . . . . ?
C27 C33 C34 C35 156.6(13) . . . . ?
C39 C34 C35 C36 -3(2) . . . . ?
C33 C34 C35 C36 169.1(13) . . . . ?
C34 C35 C36 C37 -4(2) . . . . ?
C34 C35 C36 C40 175.7(13) . . . . ?
C35 C36 C37 C38 4(2) . . . . ?
C40 C36 C37 C38 -174.8(13) . . . . ?
C36 C37 C38 C39 1(2) . . . . ?
C36 C37 C38 C44 -176.9(13) . . . . ?
Bi1 O4 C39 C34 -100.5(11) . . . . ?
Bi1 O4 C39 C38 81.0(13) . . . . ?
C35 C34 C39 O4 -169.3(11) . . . . ?
C33 C34 C39 O4 18.8(18) . . . . ?
C35 C34 C39 C38 9.2(18) . . . . ?
C33 C34 C39 C38 -162.7(12) . . . . ?
C37 C38 C39 O4 170.0(11) . . . . ?
C44 C38 C39 O4 -11.6(18) . . . . ?
C37 C38 C39 C34 -8.4(19) . . . . ?
C44 C38 C39 C34 169.9(11) . . . . ?
C37 C36 C40 C43 -66(2) . . . . ?
C35 C36 C40 C43 115.2(18) . . . . ?
C37 C36 C40 C42A 109.0(19) . . . . ?
C35 C36 C40 C42A -70(2) . . . . ?
C37 C36 C40 C41 164.2(17) . . . . ?
C35 C36 C40 C41 -15(2) . . . . ?
C37 C36 C40 C43A -18(2) . . . . ?
C35 C36 C40 C43A 163.2(16) . . . . ?
C37 C36 C40 C42 50.8(19) . . . . ?
C35 C36 C40 C42 -128.4(18) . . . . ?
C37 C36 C40 C41A -131.5(17) . . . . ?
C35 C36 C40 C41A 49.3(19) . . . . ?
C37 C38 C44 C45 78.5(15) . . . . ?
C39 C38 C44 C45 -99.9(13) . . . . ?
C38 C44 C45 C50 58.6(16) . . . . ?
C38 C44 C45 C46 -125.8(12) . . . . ?
C50 C45 C46 C47 -2.7(19) . . . . ?
C44 C45 C46 C47 -178.6(12) . . . . ?
C45 C46 C47 C48 0(2) . . . . ?
C45 C46 C47 C51 176.2(14) . . . . ?
C46 C47 C48 C49 1(2) . . . . ?
C51 C47 C48 C49 -174.8(14) . . . . ?
C47 C48 C49 C50 0.0(19) . . . . ?
C47 C48 C49 C55 177.6(12) . . . . ?
Bi1 O5 C50 C45 68.8(14) . . . . ?
Bi1 O5 C50 C49 -115.4(11) . . . . ?
C46 C45 C50 O5 179.4(10) . . . . ?
C44 C45 C50 O5 -4.8(18) . . . . ?
C46 C45 C50 C49 3.7(17) . . . . ?
C44 C45 C50 C49 179.5(11) . . . . ?
C48 C49 C50 O5 -178.3(11) . . . . ?
C55 C49 C50 O5 4.0(16) . . . . ?
C48 C49 C50 C45 -2.5(17) . . . . ?
C55 C49 C50 C45 179.8(10) . . . . ?
C48 C47 C51 C53 -60(2) . . . . ?
C46 C47 C51 C53 124.0(16) . . . . ?
C48 C47 C51 C52 177.4(15) . . . . ?
C46 C47 C51 C52 2(2) . . . . ?
C48 C47 C51 C54 57(2) . . . . ?
C46 C47 C51 C54 -118.7(16) . . . . ?
C1 C2 C55 C49 -105.8(14) . . . . ?
C3 C2 C55 C49 75.2(15) . . . . ?
C48 C49 C55 C2 -86.4(14) . . . . ?
C50 C49 C55 C2 91.2(13) . . . . ?
O2 Si1 C56 C61 -9.2(16) . . . . ?
O1 Si1 C56 C61 -124.2(14) . . . . ?
C62 Si1 C56 C61 114.6(15) . . . . ?
O2 Si1 C56 C57 173.3(14) . . . . ?
O1 Si1 C56 C57 58.3(16) . . . . ?
C62 Si1 C56 C57 -63.0(17) . . . . ?
C61 C56 C57 C58 -1(3) . . . . ?
Si1 C56 C57 C58 177(2) . . . . ?
C56 C57 C58 C59 0(5) . . . . ?
C57 C58 C59 C60 1(6) . . . . ?
C58 C59 C60 C61 0(6) . . . . ?
C59 C60 C61 C56 -1(4) . . . . ?
C57 C56 C61 C60 2(3) . . . . ?
Si1 C56 C61 C60 -176.0(19) . . . . ?
C64 S1 C63 S1A -77(2) . . . . ?
O6 S1 C63 S1A 53.5(10) . . . . ?
O6A S1A C63 S1 -31.5(13) . . . . ?
C64A S1A C63 S1 68.9(15) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127226
