#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:18:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179836 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/32/7013220.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_7013220
loop_
_publ_author_name
'Anderson, Kirsty M.'
'Baylies, Christian J.'
'Monowar Jahan, A. H. M.'
'Norman, Nicholas C.'
'Orpen, A. Guy'
'Starbuck, Jonathan'
_publ_section_title
;
 Coordination complexes of the bismuth(iii) thiolates Bi(SC6F5)3 and
 Bi(SC6Cl5)3 with pyridine ligands
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              3270
_journal_paper_doi               10.1039/b305711a
_journal_year                    2003
_chemical_formula_moiety         'C6 H8 N, C12 H15 N2, C66 Bi3 F55 S11'
_chemical_formula_sum            'C84 H23 Bi3 F55 N3 S11'
_chemical_formula_weight         3097.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.93(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.128(8)
_cell_length_b                   28.483(15)
_cell_length_c                   22.941(9)
_cell_measurement_reflns_used    149
_cell_measurement_temperature    173(2)
_cell_volume                     9737(8)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens CCD area detector'
_diffrn_measurement_method       '/w scans with narrow frames'
_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  0.1158
_diffrn_reflns_av_sigmaI/netI    0.1359
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51982
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.798
_exptl_absorpt_correction_T_max  0.310
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             5869
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.281
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1396
_refine_ls_number_reflns         17128
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0347P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                9651
_reflns_number_total             17128
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b305711a.txt
_cod_data_source_block           12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7013220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.43719(3) 1.132626(14) 0.62993(2) 0.03288(12) Uani 1 1 d . . .
Bi2 Bi 0.25700(3) 1.144226(15) 0.75282(2) 0.03426(13) Uani 1 1 d . . .
Bi3 Bi 0.04648(3) 1.114019(14) 0.86739(2) 0.03560(13) Uani 1 1 d . . .
S1 S 0.5580(2) 1.13435(10) 0.72396(14) 0.0394(8) Uani 1 1 d . . .
C1 C 0.6241(8) 1.0843(4) 0.7186(5) 0.040(3) Uani 1 1 d . . .
C2 C 0.6137(9) 1.0424(4) 0.7489(5) 0.042(3) Uani 1 1 d . . .
F2 F 0.5524(5) 1.0413(2) 0.7846(3) 0.057(2) Uani 1 1 d . . .
C3 C 0.6669(11) 1.0037(5) 0.7450(7) 0.066(5) Uani 1 1 d . . .
F3 F 0.6568(6) 0.9662(3) 0.7774(4) 0.086(3) Uani 1 1 d . . .
C4 C 0.7323(9) 1.0061(5) 0.7095(7) 0.054(4) Uani 1 1 d . . .
F4 F 0.7853(6) 0.9688(3) 0.7086(4) 0.089(3) Uani 1 1 d . . .
C5 C 0.7417(9) 1.0456(5) 0.6770(6) 0.055(4) Uani 1 1 d . . .
F5 F 0.8036(5) 1.0463(3) 0.6415(4) 0.083(3) Uani 1 1 d . . .
C6 C 0.6893(9) 1.0837(4) 0.6821(6) 0.046(3) Uani 1 1 d . . .
F6 F 0.7005(5) 1.1210(3) 0.6487(3) 0.063(2) Uani 1 1 d . . .
S2 S 0.5291(3) 1.18484(14) 0.5664(2) 0.0777(13) Uani 1 1 d . . .
C21 C 0.4342(9) 1.2195(5) 0.5405(6) 0.048(4) Uani 1 1 d . . .
F21 F 0.3636(6) 1.1627(3) 0.4756(4) 0.081(3) Uani 1 1 d . . .
C22 C 0.3624(10) 1.2059(5) 0.4990(6) 0.054(4) Uani 1 1 d . . .
C23 C 0.2915(11) 1.2345(5) 0.4785(6) 0.057(4) Uani 1 1 d . . .
F23 F 0.2234(6) 1.2187(3) 0.4384(4) 0.096(3) Uani 1 1 d . . .
C24 C 0.2881(11) 1.2782(5) 0.4999(7) 0.055(4) Uani 1 1 d . . .
F24 F 0.2171(6) 1.3073(3) 0.4817(4) 0.087(3) Uani 1 1 d . . .
C25 C 0.3566(13) 1.2941(4) 0.5436(7) 0.063(5) Uani 1 1 d . . .
F25 F 0.3538(7) 1.3374(3) 0.5641(4) 0.094(3) Uani 1 1 d . . .
C26 C 0.4274(10) 1.2657(5) 0.5615(6) 0.056(4) Uani 1 1 d . . .
F26 F 0.4946(6) 1.2829(3) 0.6038(4) 0.094(3) Uani 1 1 d . . .
S3 S 0.4840(3) 1.05140(10) 0.59647(15) 0.0529(10) Uani 1 1 d . . .
C31 C 0.4899(8) 1.0598(4) 0.5211(5) 0.037(3) Uani 1 1 d . . .
C32 C 0.5720(10) 1.0622(4) 0.5008(8) 0.062(4) Uani 1 1 d . . .
F32 F 0.6480(6) 1.0583(3) 0.5401(4) 0.090(3) Uani 1 1 d . . .
C33 C 0.5758(15) 1.0641(5) 0.4426(10) 0.087(7) Uani 1 1 d . . .
F33 F 0.6591(8) 1.0646(3) 0.4267(5) 0.123(4) Uani 1 1 d . . .
C34 C 0.4974(19) 1.0666(5) 0.4013(7) 0.089(8) Uani 1 1 d . . .
F34 F 0.5072(9) 1.0696(3) 0.3445(4) 0.134(5) Uani 1 1 d . . .
C35 C 0.4170(13) 1.0664(5) 0.4208(7) 0.066(5) Uani 1 1 d . . .
F35 F 0.3440(8) 1.0694(3) 0.3786(4) 0.118(4) Uani 1 1 d . . .
C36 C 0.4138(9) 1.0625(4) 0.4784(6) 0.037(3) Uani 1 1 d . . .
F36 F 0.3330(6) 1.0614(3) 0.4948(4) 0.073(2) Uani 1 1 d . . .
S4 S 0.3531(2) 1.06863(9) 0.70692(13) 0.0324(7) Uani 1 1 d . . .
C41 C 0.2725(7) 1.0366(4) 0.6589(5) 0.026(3) Uani 1 1 d . . .
C42 C 0.2270(8) 1.0529(3) 0.6047(5) 0.032(3) Uani 1 1 d . . .
F42 F 0.2383(4) 1.0983(2) 0.5894(3) 0.0428(17) Uani 1 1 d . . .
C43 C 0.1685(8) 1.0266(4) 0.5653(5) 0.036(3) Uani 1 1 d . . .
F43 F 0.1282(5) 1.0440(2) 0.5139(3) 0.054(2) Uani 1 1 d . . .
C44 C 0.1532(8) 0.9808(4) 0.5804(6) 0.039(3) Uani 1 1 d . . .
F44 F 0.0957(5) 0.9541(2) 0.5436(3) 0.065(2) Uani 1 1 d . . .
C45 C 0.1962(8) 0.9624(4) 0.6338(5) 0.033(3) Uani 1 1 d . . .
F45 F 0.1802(5) 0.9180(2) 0.6482(3) 0.060(2) Uani 1 1 d . . .
C46 C 0.2537(8) 0.9901(4) 0.6718(5) 0.035(3) Uani 1 1 d . . .
F46 F 0.2934(5) 0.9708(2) 0.7230(3) 0.0469(18) Uani 1 1 d . . .
S5 S 0.3824(2) 1.20646(10) 0.72731(14) 0.0394(8) Uani 1 1 d . . .
C51 C 0.3098(8) 1.2509(4) 0.6921(5) 0.035(3) Uani 1 1 d . . .
C52 C 0.3248(10) 1.2975(5) 0.7071(6) 0.053(4) Uani 1 1 d . . .
F52 F 0.3949(6) 1.3094(2) 0.7484(4) 0.072(2) Uani 1 1 d . . .
C53 C 0.2699(12) 1.3322(5) 0.6797(8) 0.070(5) Uani 1 1 d . . .
F53 F 0.2876(7) 1.3775(3) 0.6963(5) 0.103(3) Uani 1 1 d . . .
C54 C 0.1992(11) 1.3222(6) 0.6375(7) 0.066(5) Uani 1 1 d . . .
F54 F 0.1432(7) 1.3556(3) 0.6103(5) 0.118(4) Uani 1 1 d . . .
C55 C 0.1831(9) 1.2760(6) 0.6210(6) 0.059(4) Uani 1 1 d . . .
F55 F 0.1119(6) 1.2650(3) 0.5797(4) 0.096(3) Uani 1 1 d . . .
C56 C 0.2400(9) 1.2417(5) 0.6478(6) 0.045(3) Uani 1 1 d . . .
F56 F 0.2202(5) 1.1965(3) 0.6285(3) 0.062(2) Uani 1 1 d . . .
S6 S 0.3751(2) 1.11360(10) 0.83660(14) 0.0409(8) Uani 1 1 d . . .
C61 C 0.3811(7) 1.1524(3) 0.8965(5) 0.028(3) Uani 1 1 d . . .
C62 C 0.3289(8) 1.1459(4) 0.9395(5) 0.038(3) Uani 1 1 d . . .
F62 F 0.2674(5) 1.1129(3) 0.9340(3) 0.064(2) Uani 1 1 d . . .
C63 C 0.3438(9) 1.1723(5) 0.9918(6) 0.045(3) Uani 1 1 d . . .
F63 F 0.2962(5) 1.1638(3) 1.0355(3) 0.072(2) Uani 1 1 d . . .
C64 C 0.4072(10) 1.2060(5) 1.0003(6) 0.052(4) Uani 1 1 d . . .
F64 F 0.4200(6) 1.2326(2) 1.0493(3) 0.071(2) Uani 1 1 d . . .
C65 C 0.4594(9) 1.2140(4) 0.9576(7) 0.048(4) Uani 1 1 d . . .
F65 F 0.5241(5) 1.2465(2) 0.9652(3) 0.067(2) Uani 1 1 d . . .
C66 C 0.4465(8) 1.1882(4) 0.9066(5) 0.033(3) Uani 1 1 d . . .
F66 F 0.4977(4) 1.1965(2) 0.8658(3) 0.0502(19) Uani 1 1 d . . .
S7 S 0.2039(2) 1.20503(11) 0.83191(15) 0.0483(9) Uani 1 1 d . . .
C71 C 0.1324(9) 1.2420(4) 0.7832(5) 0.040(3) Uani 1 1 d . . .
C72 C 0.0577(10) 1.2257(4) 0.7459(6) 0.050(4) Uani 1 1 d . . .
F72 F 0.0394(5) 1.1795(3) 0.7422(3) 0.065(2) Uani 1 1 d . . .
C73 C -0.0004(11) 1.2549(6) 0.7083(7) 0.068(4) Uani 1 1 d . . .
F73 F -0.0716(6) 1.2362(3) 0.6726(4) 0.093(3) Uani 1 1 d . . .
C74 C 0.0135(11) 1.3014(6) 0.7112(8) 0.074(5) Uani 1 1 d . . .
F74 F -0.0419(7) 1.3314(3) 0.6776(5) 0.118(4) Uani 1 1 d . . .
C75 C 0.0871(11) 1.3201(5) 0.7479(7) 0.067(4) Uani 1 1 d . . .
F75 F 0.1021(7) 1.3660(3) 0.7501(5) 0.108(3) Uani 1 1 d . . .
C76 C 0.1468(10) 1.2899(5) 0.7849(7) 0.055(4) Uani 1 1 d . . .
F76 F 0.2172(6) 1.3087(3) 0.8196(4) 0.080(3) Uani 1 1 d . . .
S8 S 0.1600(2) 1.06269(10) 0.79336(14) 0.0354(8) Uani 1 1 d . . .
C81 C 0.0882(7) 1.0309(4) 0.7377(5) 0.029(3) Uani 1 1 d . . .
C82 C 0.0656(8) 0.9853(4) 0.7493(6) 0.041(3) Uani 1 1 d . . .
F82 F 0.0997(5) 0.9644(2) 0.8010(3) 0.054(2) Uani 1 1 d . . .
C83 C 0.0090(8) 0.9589(4) 0.7081(6) 0.046(3) Uani 1 1 d . . .
F83 F -0.0104(5) 0.9145(2) 0.7205(3) 0.070(2) Uani 1 1 d . . .
C84 C -0.0284(8) 0.9785(4) 0.6534(6) 0.043(3) Uani 1 1 d . . .
F84 F -0.0819(5) 0.9526(2) 0.6143(3) 0.067(2) Uani 1 1 d . . .
C85 C -0.0057(8) 1.0241(4) 0.6424(5) 0.036(3) Uani 1 1 d . . .
F85 F -0.0385(5) 1.0421(2) 0.5894(3) 0.058(2) Uani 1 1 d . . .
C86 C 0.0497(7) 1.0493(4) 0.6830(5) 0.032(3) Uani 1 1 d . . .
F86 F 0.0700(4) 1.0939(2) 0.6701(3) 0.0454(18) Uani 1 1 d . . .
S9 S -0.0807(2) 1.08468(11) 0.78595(14) 0.0432(8) Uani 1 1 d . . .
C91 C -0.1714(8) 1.0936(4) 0.8220(5) 0.030(3) Uani 1 1 d . . .
C92 C -0.2052(8) 1.0591(4) 0.8538(5) 0.035(3) Uani 1 1 d . . .
F92 F -0.1717(5) 1.0157(2) 0.8561(3) 0.0516(19) Uani 1 1 d . . .
C93 C -0.2766(8) 1.0672(4) 0.8839(5) 0.039(3) Uani 1 1 d . . .
F93 F -0.3069(5) 1.0317(2) 0.9141(3) 0.060(2) Uani 1 1 d . . .
C94 C -0.3151(7) 1.1103(4) 0.8822(5) 0.034(3) Uani 1 1 d . . .
F94 F -0.3853(4) 1.1171(2) 0.9101(3) 0.056(2) Uani 1 1 d . . .
C95 C -0.2873(7) 1.1457(4) 0.8488(5) 0.035(3) Uani 1 1 d . . .
F95 F -0.3244(5) 1.1882(2) 0.8470(3) 0.0528(19) Uani 1 1 d . . .
C96 C -0.2172(8) 1.1366(4) 0.8185(5) 0.039(3) Uani 1 1 d . . .
F96 F -0.1909(4) 1.1724(2) 0.7873(3) 0.0456(18) Uani 1 1 d . . .
S10 S -0.0598(2) 1.15998(10) 0.92770(14) 0.0397(8) Uani 1 1 d . . .
C101 C 0.0002(9) 1.2133(4) 0.9270(5) 0.040(3) Uani 1 1 d . . .
C102 C 0.0821(10) 1.2182(5) 0.9603(7) 0.053(4) Uani 1 1 d . . .
F102 F 0.1203(6) 1.1835(3) 0.9955(4) 0.082(3) Uani 1 1 d . . .
C103 C 0.1313(11) 1.2608(5) 0.9612(8) 0.072(5) Uani 1 1 d . . .
F103 F 0.2123(6) 1.2639(3) 0.9950(5) 0.114(4) Uani 1 1 d . . .
C104 C 0.0970(13) 1.2973(5) 0.9290(8) 0.074(5) Uani 1 1 d . . .
F104 F 0.1410(7) 1.3377(3) 0.9290(5) 0.115(4) Uani 1 1 d . . .
C105 C 0.0104(13) 1.2927(5) 0.8925(7) 0.065(5) Uani 1 1 d . . .
F105 F -0.0242(8) 1.3290(3) 0.8606(4) 0.101(4) Uani 1 1 d . . .
C106 C -0.0356(10) 1.2503(5) 0.8918(6) 0.049(4) Uani 1 1 d . . .
F106 F -0.1164(6) 1.2487(2) 0.8592(4) 0.076(3) Uani 1 1 d . . .
S11 S 0.0430(3) 1.03823(11) 0.92633(17) 0.0803(15) Uani 1 1 d . . .
C111 C 0.0654(10) 1.0577(3) 0.9947(4) 0.063(5) Uani 1 1 d G . .
C112 C -0.0090(8) 1.0675(4) 1.0207(6) 0.104(7) Uani 1 1 d GD . .
F112 F -0.0943(9) 1.0628(4) 0.9965(6) 0.168(7) Uani 1 1 d D . .
C113 C 0.0025(9) 1.0827(4) 1.0790(6) 0.19(2) Uani 1 1 d GD . .
F113 F -0.0740(13) 1.0866(4) 1.1042(7) 0.258(12) Uani 1 1 d D . .
C114 C 0.0884(11) 1.0881(4) 1.1114(4) 0.20(2) Uani 1 1 d GD . .
F114 F 0.0764(15) 1.1020(4) 1.1737(6) 0.250(11) Uani 1 1 d D . .
C115 C 0.1628(8) 1.0783(5) 1.0854(6) 0.20(2) Uani 1 1 d GD . .
F115 F 0.2303(11) 1.0861(5) 1.1265(8) 0.332(18) Uani 1 1 d D . .
C116 C 0.1513(8) 1.0631(4) 1.0271(6) 0.143(15) Uani 1 1 d GD . .
F116 F 0.2193(8) 1.0495(5) 1.0066(7) 0.166(7) Uani 1 1 d D . .
C916 C 0.2954(10) 0.9795(5) 0.9076(8) 0.069(5) Uani 1 1 d . . .
H10A H 0.2363 0.9842 0.9154 0.083 Uiso 1 1 calc R . .
N911 N 0.3183(9) 0.9953(3) 0.8574(5) 0.059(3) Uani 1 1 d . . .
H11A H 0.2780 1.0101 0.8317 0.071 Uiso 1 1 calc R . .
C912 C 0.4433(10) 0.9502(4) 0.9362(6) 0.051(4) Uani 1 1 d . . .
C914 C 0.3994(11) 0.9893(5) 0.8453(6) 0.060(4) Uani 1 1 d . . .
H10B H 0.4134 1.0002 0.8088 0.072 Uiso 1 1 calc R . .
C915 C 0.3583(12) 0.9564(5) 0.9479(6) 0.074(5) Uani 1 1 d . . .
H10C H 0.3429 0.9448 0.9837 0.089 Uiso 1 1 calc R . .
C913 C 0.4634(10) 0.9673(4) 0.8852(7) 0.057(4) Uani 1 1 d . . .
H10D H 0.5225 0.9640 0.8770 0.068 Uiso 1 1 calc R . .
N921 N -0.0267(9) 0.8422(4) 0.5856(6) 0.062(3) Uani 1 1 d . . .
N901 N -0.1158(8) 0.8228(4) 0.6713(5) 0.060(3) Uani 1 1 d . . .
C922 C 0.0781(11) 0.8477(4) 0.4957(7) 0.059(4) Uani 1 1 d . . .
C906 C -0.1797(10) 0.8483(5) 0.6883(7) 0.070(5) Uani 1 1 d . . .
H90A H -0.1982 0.8761 0.6668 0.084 Uiso 1 1 calc R . .
C904 C -0.0904(10) 0.7848(5) 0.7015(7) 0.063(4) Uani 1 1 d . . .
H90B H -0.0462 0.7654 0.6889 0.075 Uiso 1 1 calc R . .
C924 C -0.0621(11) 0.8525(4) 0.5299(9) 0.070(5) Uani 1 1 d . . .
H80A H -0.1252 0.8570 0.5211 0.084 Uiso 1 1 calc R . .
C923 C -0.0151(11) 0.8571(4) 0.4843(7) 0.066(4) Uani 1 1 d . . .
H80B H -0.0443 0.8665 0.4460 0.079 Uiso 1 1 calc R . .
C925 C 0.1144(11) 0.8381(5) 0.5518(7) 0.063(4) Uani 1 1 d . . .
H80C H 0.1773 0.8332 0.5620 0.075 Uiso 1 1 calc R . .
C903 C -0.1255(11) 0.7714(5) 0.7518(7) 0.070(5) Uani 1 1 d . . .
H90C H -0.1032 0.7441 0.7734 0.085 Uiso 1 1 calc R . .
C905 C -0.2220(11) 0.8369(6) 0.7362(9) 0.089(6) Uani 1 1 d . . .
H90D H -0.2698 0.8557 0.7450 0.106 Uiso 1 1 calc R . .
C921 C 0.1337(11) 0.8524(5) 0.4472(7) 0.083(5) Uani 1 1 d . . .
H80D H 0.1974 0.8489 0.4642 0.124 Uiso 1 1 calc R . .
H80E H 0.1236 0.8834 0.4288 0.124 Uiso 1 1 calc R . .
H80F H 0.1162 0.8280 0.4174 0.124 Uiso 1 1 calc R . .
C926 C 0.0610(12) 0.8352(5) 0.5958(8) 0.073(5) Uani 1 1 d . . .
H80G H 0.0892 0.8280 0.6350 0.088 Uiso 1 1 calc R . .
C902 C -0.1937(11) 0.7984(6) 0.7701(8) 0.078(5) Uani 1 1 d . . .
C911 C 0.5112(12) 0.9241(5) 0.9803(8) 0.113(7) Uani 1 1 d . . .
H10E H 0.5709 0.9275 0.9696 0.170 Uiso 1 1 calc R . .
H10F H 0.4951 0.8907 0.9800 0.170 Uiso 1 1 calc R . .
H10G H 0.5119 0.9370 1.0199 0.170 Uiso 1 1 calc R . .
C901 C -0.2338(14) 0.7857(7) 0.8241(9) 0.147(9) Uani 1 1 d . . .
H90E H -0.2923 0.8010 0.8218 0.220 Uiso 1 1 calc R . .
H90F H -0.1936 0.7963 0.8599 0.220 Uiso 1 1 calc R . .
H90G H -0.2414 0.7516 0.8258 0.220 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
S3 Bi1 S1 94.29(10) . . ?
S3 Bi1 S2 98.23(13) . . ?
S1 Bi1 S2 94.97(13) . . ?
S3 Bi1 S4 78.12(10) . . ?
S1 Bi1 S4 80.14(9) . . ?
S2 Bi1 S4 173.58(11) . . ?
S6 Bi2 S7 87.96(10) . . ?
S6 Bi2 S5 87.77(11) . . ?
S7 Bi2 S5 91.48(11) . . ?
S6 Bi2 S4 71.84(9) . . ?
S7 Bi2 S4 159.71(9) . . ?
S5 Bi2 S4 89.65(9) . . ?
S6 Bi2 S8 79.42(10) . . ?
S7 Bi2 S8 94.00(10) . . ?
S5 Bi2 S8 165.86(9) . . ?
S4 Bi2 S8 80.74(9) . . ?
S11 Bi3 S9 91.64(12) . . ?
S11 Bi3 S10 94.11(13) . . ?
S9 Bi3 S10 95.43(11) . . ?
S11 Bi3 S8 87.36(12) . . ?
S9 Bi3 S8 81.96(10) . . ?
S10 Bi3 S8 177.05(10) . . ?
C1 S1 Bi1 104.8(4) . . ?
C6 C1 C2 116.0(11) . . ?
C6 C1 S1 121.3(9) . . ?
C2 C1 S1 122.7(10) . . ?
F2 C2 C3 119.7(13) . . ?
F2 C2 C1 118.2(11) . . ?
C3 C2 C1 122.0(13) . . ?
F3 C3 C2 119.0(16) . . ?
F3 C3 C4 122.1(13) . . ?
C2 C3 C4 118.9(13) . . ?
F4 C4 C5 121.7(15) . . ?
F4 C4 C3 117.5(14) . . ?
C5 C4 C3 120.8(12) . . ?
F5 C5 C6 121.2(14) . . ?
F5 C5 C4 119.5(13) . . ?
C6 C5 C4 119.4(14) . . ?
F6 C6 C5 116.8(13) . . ?
F6 C6 C1 120.3(11) . . ?
C5 C6 C1 122.9(13) . . ?
C21 S2 Bi1 91.5(4) . . ?
C22 C21 C26 113.9(13) . . ?
C22 C21 S2 125.3(12) . . ?
C26 C21 S2 120.8(12) . . ?
F21 C22 C23 118.2(14) . . ?
F21 C22 C21 118.2(14) . . ?
C23 C22 C21 123.5(14) . . ?
F23 C23 C24 119.4(16) . . ?
F23 C23 C22 120.2(14) . . ?
C24 C23 C22 120.4(15) . . ?
C23 C24 F24 122.0(16) . . ?
C23 C24 C25 119.7(14) . . ?
F24 C24 C25 118.2(14) . . ?
F25 C25 C26 121.6(17) . . ?
F25 C25 C24 119.7(16) . . ?
C26 C25 C24 118.6(13) . . ?
C25 C26 F26 117.1(14) . . ?
C25 C26 C21 123.8(14) . . ?
F26 C26 C21 119.1(14) . . ?
C31 S3 Bi1 103.5(4) . . ?
C36 C31 C32 116.1(13) . . ?
C36 C31 S3 121.8(10) . . ?
C32 C31 S3 122.1(11) . . ?
F32 C32 C33 119.5(16) . . ?
F32 C32 C31 118.7(15) . . ?
C33 C32 C31 121.6(16) . . ?
C32 C33 F33 118(2) . . ?
C32 C33 C34 120.2(17) . . ?
F33 C33 C34 122(2) . . ?
F34 C34 C35 125(2) . . ?
F34 C34 C33 116(2) . . ?
C35 C34 C33 118.7(16) . . ?
C36 C35 F35 123.6(17) . . ?
C36 C35 C34 120.7(17) . . ?
F35 C35 C34 115.6(17) . . ?
C35 C36 F36 118.1(14) . . ?
C35 C36 C31 122.6(14) . . ?
F36 C36 C31 119.3(11) . . ?
C41 S4 Bi2 106.1(3) . . ?
C41 S4 Bi1 105.6(4) . . ?
Bi2 S4 Bi1 93.05(9) . . ?
C42 C41 C46 114.7(10) . . ?
C42 C41 S4 124.8(8) . . ?
C46 C41 S4 120.4(9) . . ?
F42 C42 C43 116.5(10) . . ?
F42 C42 C41 118.9(10) . . ?
C43 C42 C41 124.6(10) . . ?
F43 C43 C42 121.7(10) . . ?
F43 C43 C44 120.4(10) . . ?
C42 C43 C44 117.9(11) . . ?
F44 C44 C43 119.8(11) . . ?
F44 C44 C45 119.8(11) . . ?
C43 C44 C45 120.4(11) . . ?
F45 C45 C46 120.6(11) . . ?
F45 C45 C44 119.8(10) . . ?
C46 C45 C44 119.6(11) . . ?
F46 C46 C45 117.4(10) . . ?
F46 C46 C41 119.8(10) . . ?
C45 C46 C41 122.8(11) . . ?
C51 S5 Bi2 99.3(4) . . ?
C56 C51 C52 116.4(11) . . ?
C56 C51 S5 122.9(9) . . ?
C52 C51 S5 120.7(10) . . ?
F52 C52 C53 119.1(13) . . ?
F52 C52 C51 119.7(12) . . ?
C53 C52 C51 121.2(14) . . ?
C54 C53 F53 119.8(15) . . ?
C54 C53 C52 121.5(14) . . ?
F53 C53 C52 118.7(16) . . ?
C53 C54 F54 122.8(16) . . ?
C53 C54 C55 118.8(13) . . ?
F54 C54 C55 118.4(15) . . ?
F55 C55 C56 120.7(14) . . ?
F55 C55 C54 120.0(13) . . ?
C56 C55 C54 119.2(13) . . ?
C51 C56 C55 122.8(13) . . ?
C51 C56 F56 121.2(11) . . ?
C55 C56 F56 116.0(12) . . ?
C61 S6 Bi2 108.1(3) . . ?
C62 C61 C66 116.8(10) . . ?
C62 C61 S6 121.2(9) . . ?
C66 C61 S6 121.6(9) . . ?
F62 C62 C61 120.7(11) . . ?
F62 C62 C63 118.3(12) . . ?
C61 C62 C63 120.9(11) . . ?
C64 C63 F63 118.5(12) . . ?
C64 C63 C62 120.8(12) . . ?
F63 C63 C62 120.7(13) . . ?
F64 C64 C63 121.4(14) . . ?
F64 C64 C65 118.9(14) . . ?
C63 C64 C65 119.7(12) . . ?
F65 C65 C66 118.5(13) . . ?
F65 C65 C64 121.2(13) . . ?
C66 C65 C64 120.3(12) . . ?
F66 C66 C65 119.4(11) . . ?
F66 C66 C61 119.2(11) . . ?
C65 C66 C61 121.4(11) . . ?
C71 S7 Bi2 100.2(4) . . ?
C72 C71 C76 117.5(12) . . ?
C72 C71 S7 122.6(9) . . ?
C76 C71 S7 119.7(11) . . ?
F72 C72 C71 120.7(12) . . ?
F72 C72 C73 116.3(14) . . ?
C71 C72 C73 122.9(13) . . ?
C74 C73 F73 121.6(15) . . ?
C74 C73 C72 118.8(16) . . ?
F73 C73 C72 119.5(14) . . ?
F74 C74 C73 121.5(17) . . ?
F74 C74 C75 117.6(15) . . ?
C73 C74 C75 120.9(15) . . ?
F75 C75 C74 121.1(15) . . ?
F75 C75 C76 119.3(15) . . ?
C74 C75 C76 119.6(13) . . ?
F76 C76 C71 121.5(13) . . ?
F76 C76 C75 118.4(12) . . ?
C71 C76 C75 120.1(14) . . ?
C81 S8 Bi2 116.5(4) . . ?
C81 S8 Bi3 108.5(4) . . ?
Bi2 S8 Bi3 99.08(9) . . ?
C82 C81 C86 116.7(10) . . ?
C82 C81 S8 118.9(9) . . ?
C86 C81 S8 124.4(8) . . ?
F82 C82 C81 121.0(11) . . ?
F82 C82 C83 117.4(11) . . ?
C81 C82 C83 121.7(12) . . ?
F83 C83 C82 120.0(12) . . ?
F83 C83 C84 119.8(11) . . ?
C82 C83 C84 120.2(12) . . ?
F84 C84 C85 122.9(12) . . ?
F84 C84 C83 119.4(11) . . ?
C85 C84 C83 117.7(11) . . ?
F85 C85 C86 121.1(11) . . ?
F85 C85 C84 117.6(11) . . ?
C86 C85 C84 121.3(11) . . ?
C85 C86 F86 119.0(10) . . ?
C85 C86 C81 122.5(11) . . ?
F86 C86 C81 118.5(10) . . ?
C91 S9 Bi3 99.2(4) . . ?
C92 C91 C96 115.5(11) . . ?
C92 C91 S9 123.1(9) . . ?
C96 C91 S9 121.4(8) . . ?
F92 C92 C91 120.7(11) . . ?
F92 C92 C93 117.0(10) . . ?
C91 C92 C93 122.3(11) . . ?
F93 C93 C94 120.7(11) . . ?
F93 C93 C92 119.3(11) . . ?
C94 C93 C92 120.0(11) . . ?
F94 C94 C93 119.2(11) . . ?
F94 C94 C95 120.0(10) . . ?
C93 C94 C95 120.6(11) . . ?
F95 C95 C94 121.1(11) . . ?
F95 C95 C96 120.6(11) . . ?
C94 C95 C96 118.3(11) . . ?
F96 C96 C95 116.6(10) . . ?
F96 C96 C91 120.3(11) . . ?
C95 C96 C91 123.1(11) . . ?
C101 S10 Bi3 93.5(4) . . ?
C102 C101 C106 118.8(13) . . ?
C102 C101 S10 120.5(10) . . ?
C106 C101 S10 120.7(11) . . ?
F102 C102 C101 121.5(12) . . ?
F102 C102 C103 116.7(15) . . ?
C101 C102 C103 121.7(15) . . ?
C104 C103 F103 120.2(16) . . ?
C104 C103 C102 120.5(17) . . ?
F103 C103 C102 119.4(16) . . ?
F104 C104 C103 121.9(19) . . ?
F104 C104 C105 119.3(16) . . ?
C103 C104 C105 118.8(15) . . ?
F105 C105 C106 121.4(17) . . ?
F105 C105 C104 119.0(15) . . ?
C106 C105 C104 119.5(15) . . ?
F106 C106 C101 122.5(12) . . ?
F106 C106 C105 116.7(14) . . ?
C101 C106 C105 120.7(15) . . ?
C111 S11 Bi3 101.6(4) . . ?
C112 C111 C116 120.0 . . ?
C112 C111 S11 115.4(10) . . ?
C116 C111 S11 124.6(10) . . ?
F112 C112 C111 127.2(12) . . ?
F112 C112 C113 112.8(12) . . ?
C111 C112 C113 120.0 . . ?
F113 C113 C114 122.7(13) . . ?
F113 C113 C112 116.9(13) . . ?
C114 C113 C112 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 F114 106.1(13) . . ?
C115 C114 F114 133.7(13) . . ?
F115 C115 C116 135.5(15) . . ?
F115 C115 C114 104.5(15) . . ?
C116 C115 C114 120.0 . . ?
F116 C116 C115 118.6(15) . . ?
F116 C116 C111 121.0(14) . . ?
C115 C116 C111 120.0 . . ?
N911 C916 C915 119.1(14) . . ?
C914 N911 C916 121.9(13) . . ?
C913 C912 C915 118.9(13) . . ?
C913 C912 C911 122.0(16) . . ?
C915 C912 C911 119.1(15) . . ?
N911 C914 C913 119.8(14) . . ?
C912 C915 C916 119.7(14) . . ?
C912 C913 C914 120.5(15) . . ?
C926 N921 C924 115.3(15) . . ?
C904 N901 C906 117.5(14) . . ?
C925 C922 C923 116.6(15) . . ?
C925 C922 C921 122.5(16) . . ?
C923 C922 C921 120.7(16) . . ?
N901 C906 C905 124.1(15) . . ?
N901 C904 C903 123.0(13) . . ?
N921 C924 C923 125.4(16) . . ?
C924 C923 C922 118.2(15) . . ?
C922 C925 C926 120.9(16) . . ?
C904 C903 C902 119.8(15) . . ?
C902 C905 C906 119.4(16) . . ?
N921 C926 C925 123.4(16) . . ?
C905 C902 C903 116.2(16) . . ?
C905 C902 C901 121.7(17) . . ?
C903 C902 C901 122.1(17) . . ?
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 S3 2.575(3) . ?
Bi1 S1 2.576(3) . ?
Bi1 S2 2.640(4) . ?
Bi1 S4 2.973(3) . ?
Bi2 S6 2.542(3) . ?
Bi2 S7 2.728(3) . ?
Bi2 S5 2.733(3) . ?
Bi2 S4 2.896(3) . ?
Bi2 S8 2.980(3) . ?
Bi3 S11 2.553(4) . ?
Bi3 S9 2.578(3) . ?
Bi3 S10 2.642(3) . ?
Bi3 S8 2.996(3) . ?
S1 C1 1.759(12) . ?
C1 C6 1.398(17) . ?
C1 C2 1.404(15) . ?
C2 F2 1.339(13) . ?
C2 C3 1.376(17) . ?
C3 F3 1.326(15) . ?
C3 C4 1.39(2) . ?
C4 F4 1.333(13) . ?
C4 C5 1.370(19) . ?
C5 F5 1.343(15) . ?
C5 C6 1.361(17) . ?
C6 F6 1.338(13) . ?
S2 C21 1.759(13) . ?
C21 C22 1.371(18) . ?
C21 C26 1.410(17) . ?
F21 C22 1.346(14) . ?
C22 C23 1.365(19) . ?
C23 F23 1.336(15) . ?
C23 C24 1.342(18) . ?
C24 F24 1.363(15) . ?
C24 C25 1.39(2) . ?
C25 F25 1.322(14) . ?
C25 C26 1.350(19) . ?
C26 F26 1.369(15) . ?
S3 C31 1.762(12) . ?
C31 C36 1.380(16) . ?
C31 C32 1.401(17) . ?
C32 F32 1.339(16) . ?
C32 C33 1.35(2) . ?
C33 F33 1.372(18) . ?
C33 C34 1.39(3) . ?
C34 F34 1.339(17) . ?
C34 C35 1.37(3) . ?
C35 C36 1.336(18) . ?
C35 F35 1.340(18) . ?
C36 F36 1.339(13) . ?
S4 C41 1.752(11) . ?
C41 C42 1.393(14) . ?
C41 C46 1.396(14) . ?
C42 F42 1.358(11) . ?
C42 C43 1.374(15) . ?
C43 F43 1.327(12) . ?
C43 C44 1.379(15) . ?
C44 F44 1.341(12) . ?
C44 C45 1.386(16) . ?
C45 F45 1.340(11) . ?
C45 C46 1.371(15) . ?
C46 F46 1.341(12) . ?
S5 C51 1.776(11) . ?
C51 C56 1.360(16) . ?
C51 C52 1.382(16) . ?
C52 F52 1.338(15) . ?
C52 C53 1.371(18) . ?
C53 C54 1.34(2) . ?
C53 F53 1.358(15) . ?
C54 F54 1.352(15) . ?
C54 C55 1.379(18) . ?
C55 F55 1.344(15) . ?
C55 C56 1.377(17) . ?
C56 F56 1.377(13) . ?
S6 C61 1.753(11) . ?
C61 C62 1.379(15) . ?
C61 C66 1.411(15) . ?
C62 F62 1.313(12) . ?
C62 C63 1.401(16) . ?
C63 C64 1.346(18) . ?
C63 F63 1.354(13) . ?
C64 F64 1.342(13) . ?
C64 C65 1.379(18) . ?
C65 F65 1.338(13) . ?
C65 C66 1.366(16) . ?
C66 F66 1.335(12) . ?
S7 C71 1.765(13) . ?
C71 C72 1.375(18) . ?
C71 C76 1.379(16) . ?
C72 F72 1.342(13) . ?
C72 C73 1.397(19) . ?
C73 C74 1.342(19) . ?
C73 F73 1.344(17) . ?
C74 F74 1.342(15) . ?
C74 C75 1.38(2) . ?
C75 F75 1.327(14) . ?
C75 C76 1.419(19) . ?
C76 F76 1.327(15) . ?
S8 C81 1.776(11) . ?
C81 C82 1.379(14) . ?
C81 C86 1.391(15) . ?
C82 F82 1.349(13) . ?
C82 C83 1.383(16) . ?
C83 F83 1.340(13) . ?
C83 C84 1.400(17) . ?
C84 F84 1.323(13) . ?
C84 C85 1.379(15) . ?
C85 F85 1.334(12) . ?
C85 C86 1.347(15) . ?
C86 F86 1.354(12) . ?
S9 C91 1.739(12) . ?
C91 C92 1.373(15) . ?
C91 C96 1.405(15) . ?
C92 F92 1.336(11) . ?
C92 C93 1.396(16) . ?
C93 F93 1.351(12) . ?
C93 C94 1.356(15) . ?
C94 F94 1.346(12) . ?
C94 C95 1.377(15) . ?
C95 F95 1.329(12) . ?
C95 C96 1.390(15) . ?
C96 F96 1.343(12) . ?
S10 C101 1.770(13) . ?
C101 C102 1.347(17) . ?
C101 C106 1.380(17) . ?
C102 F102 1.342(15) . ?
C102 C103 1.422(18) . ?
C103 C104 1.33(2) . ?
C103 F103 1.335(18) . ?
C104 F104 1.327(16) . ?
C104 C105 1.43(2) . ?
C105 F105 1.322(16) . ?
C105 C106 1.392(18) . ?
C106 F106 1.319(15) . ?
S11 C111 1.642(9) . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 F112 1.321(13) . ?
C112 C113 1.3900 . ?
C113 F113 1.385(14) . ?
C113 C114 1.3900 . ?
C114 C115 1.3900 . ?
C114 F114 1.523(10) . ?
C115 F115 1.283(13) . ?
C115 C116 1.3900 . ?
C116 F116 1.262(13) . ?
C916 N911 1.338(17) . ?
C916 C915 1.374(19) . ?
N911 C914 1.315(17) . ?
C912 C913 1.350(18) . ?
C912 C915 1.369(19) . ?
C912 C911 1.509(17) . ?
C914 C913 1.364(18) . ?
N921 C926 1.321(18) . ?
N921 C924 1.331(17) . ?
N901 C904 1.306(16) . ?
N901 C906 1.322(17) . ?
C922 C925 1.338(18) . ?
C922 C923 1.414(19) . ?
C922 C921 1.512(18) . ?
C906 C905 1.40(2) . ?
C904 C903 1.403(19) . ?
C924 C923 1.369(19) . ?
C925 C926 1.40(2) . ?
C903 C902 1.409(19) . ?
C905 C902 1.37(2) . ?
C902 C901 1.51(2) . ?
