#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180007 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/01/7030148.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_7030148
loop_
_publ_author_name
'Andrews, Philip C.'
'Busse, Madleen'
'Deacon, Glen B.'
'Ferrero, Richard L.'
'Junk, Peter C.'
'MacLellan, Jonathan G.'
'Vom, Amelia'
_publ_section_title
;
 Remarkable in vitro bactericidal activity of bismuth(III) sulfonates
 against Helicobacter pylori.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11798
_journal_page_last               11806
_journal_paper_doi               10.1039/c2dt31360j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C180 H232 Bi8 O74 S22, 7(C7 H8)'
_chemical_formula_sum            'C229 H288 Bi8 O74 S22'
_chemical_formula_weight         6601.75
_chemical_name_systematic
;
?
;
_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                111.94(3)
_cell_angle_beta                 109.06(3)
_cell_angle_gamma                96.95(3)
_cell_formula_units_Z            1
_cell_length_a                   18.138(4)
_cell_length_b                   18.677(4)
_cell_length_c                   22.273(5)
_cell_measurement_reflns_used    29770
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      0.41
_cell_volume                     6356(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.1114
_diffrn_reflns_av_sigmaI/netI    0.1731
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67747
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.780
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.820730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3270
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.653
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1418
_refine_ls_number_reflns         21967
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0306P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                12728
_reflns_number_total             21967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31360j.txt
_cod_data_source_block           import
_cod_original_cell_volume        6355(2)
_cod_database_code               7030148
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 0.20104(2) 0.34572(3) 0.26964(2) 0.01844(12) Uani 1 1 d . . .
Bi2 Bi 0.45404(2) 0.37224(3) 0.46995(2) 0.01646(11) Uani 1 1 d . . .
Bi3 Bi 0.39865(2) 0.43223(3) 0.20365(2) 0.01899(12) Uani 1 1 d . . .
Bi4 Bi 0.28746(2) 0.62277(3) 0.32785(2) 0.01817(11) Uani 1 1 d . . .
S1 S 0.16996(15) 0.45516(17) 0.16602(15) 0.0196(7) Uani 1 1 d . . .
S2 S 0.20677(16) 0.51954(18) 0.41265(16) 0.0237(7) Uani 1 1 d . . .
S3 S 0.04684(16) 0.21661(19) 0.17647(16) 0.0286(8) Uani 1 1 d . . .
S4 S 0.25969(15) 0.27977(18) 0.40566(15) 0.0215(7) Uani 1 1 d . . .
S5 S 0.31539(15) 0.25953(17) 0.19020(15) 0.0207(7) Uani 1 1 d . . .
S6 S 0.58042(16) 0.25456(17) 0.48369(15) 0.0214(7) Uani 1 1 d . . .
S7 S 0.59449(15) 0.43940(18) 0.29426(15) 0.0208(7) Uani 1 1 d . . .
S8 S 0.40634(16) 0.40036(19) 0.06461(16) 0.0275(8) Uani 1 1 d . . .
S9 S 0.44162(16) 0.63539(17) 0.27656(15) 0.0205(7) Uani 1 1 d . . .
S10 S 0.20632(16) 0.75037(18) 0.31847(15) 0.0248(7) Uani 1 1 d . . .
S11 S 0.38372(15) 0.48080(17) 0.36001(14) 0.0161(6) Uani 1 1 d . . .
O1 O 0.1828(4) 0.5383(4) 0.2183(4) 0.0199(17) Uani 1 1 d . . .
O2 O 0.1418(4) 0.3987(4) 0.1915(4) 0.0234(18) Uani 1 1 d . . .
O3 O 0.2400(3) 0.4444(4) 0.1504(4) 0.0204(18) Uani 1 1 d . . .
O4 O 0.2212(4) 0.5768(4) 0.3837(4) 0.0284(19) Uani 1 1 d . . .
O5 O 0.1650(4) 0.4397(4) 0.3545(4) 0.0272(19) Uani 1 1 d . . .
O6 O 0.2778(4) 0.5221(5) 0.4655(4) 0.031(2) Uani 1 1 d . . .
O7 O 0.0636(4) 0.2927(4) 0.2411(4) 0.0262(19) Uani 1 1 d . . .
O8 O 0.1261(4) 0.2219(4) 0.1695(4) 0.031(2) Uani 1 1 d . . .
O9 O -0.0211(4) 0.2043(5) 0.1148(4) 0.044(2) Uani 1 1 d . . .
O10 O 0.2049(4) 0.2700(4) 0.3365(3) 0.0188(17) Uani 1 1 d . . .
O11 O 0.3387(4) 0.2679(4) 0.4036(4) 0.0221(18) Uani 1 1 d . . .
O12 O 0.2720(4) 0.3544(4) 0.4624(4) 0.0268(19) Uani 1 1 d . . .
O13 O 0.3994(4) 0.2936(4) 0.2036(4) 0.0207(17) Uani 1 1 d . . .
O14 O 0.2693(4) 0.3172(4) 0.1815(4) 0.0215(18) Uani 1 1 d . . .
O15 O 0.3089(4) 0.2428(4) 0.2474(3) 0.0198(17) Uani 1 1 d . . .
O16 O 0.5037(4) 0.2746(4) 0.4868(3) 0.0179(17) Uani 1 1 d . . .
O17 O 0.6158(4) 0.2953(4) 0.4534(4) 0.0274(19) Uani 1 1 d . . .
O18 O 0.6350(4) 0.2682(4) 0.5547(4) 0.0224(18) Uani 1 1 d . . .
O19 O 0.5236(4) 0.4235(4) 0.2278(3) 0.0171(17) Uani 1 1 d . . .
O20 O 0.6271(4) 0.5231(4) 0.3421(4) 0.0245(18) Uani 1 1 d . . .
O21 O 0.5728(4) 0.3896(4) 0.3267(4) 0.0249(19) Uani 1 1 d . . .
O22 O 0.4088(4) 0.4776(5) 0.1187(4) 0.030(2) Uani 1 1 d . . .
O23 O 0.3837(4) 0.3397(4) 0.0898(4) 0.0294(19) Uani 1 1 d . . .
O24 O 0.3551(4) 0.3810(5) -0.0066(4) 0.045(2) Uani 1 1 d . . .
O25 O 0.4803(4) 0.5691(4) 0.2683(4) 0.0242(18) Uani 1 1 d . . .
O26 O 0.3542(4) 0.6032(4) 0.2395(4) 0.0274(19) Uani 1 1 d . . .
O27 O 0.4628(4) 0.6865(4) 0.3497(4) 0.0271(19) Uani 1 1 d . . .
O28 O 0.2791(4) 0.7393(4) 0.3029(4) 0.0256(19) Uani 1 1 d . . .
O29 O 0.1825(4) 0.6792(4) 0.3320(4) 0.0226(18) Uani 1 1 d . . .
O30 O 0.1410(4) 0.7573(5) 0.2650(4) 0.035(2) Uani 1 1 d . . .
O31 O 0.4440(3) 0.4617(4) 0.3294(3) 0.0170(17) Uani 1 1 d . . .
O32 O 0.3104(3) 0.4804(4) 0.3039(3) 0.0160(16) Uani 1 1 d . . .
O33 O 0.3578(3) 0.4180(4) 0.3799(3) 0.0160(17) Uani 1 1 d . . .
O34 O 0.4159(3) 0.5609(4) 0.4195(3) 0.0159(16) Uani 1 1 d . . .
O35 O 0.4234(4) 0.3609(4) 0.5640(4) 0.0228(18) Uani 1 1 d . . .
O36 O 0.4595(4) 0.2999(4) 0.3568(3) 0.0218(18) Uani 1 1 d . . .
O37 O 0.5661(4) 0.4775(4) 0.4613(4) 0.0207(18) Uani 1 1 d . . .
C1 C 0.0855(6) 0.4344(6) 0.0865(5) 0.016(2) Uani 1 1 d U . .
C2 C 0.0968(6) 0.4219(7) 0.0251(6) 0.030(3) Uani 1 1 d . . .
C3 C 0.0258(6) 0.3982(7) -0.0360(6) 0.028(3) Uani 1 1 d . . .
H3 H 0.0313 0.3876 -0.0792 0.033 Uiso 1 1 calc R . .
C4 C -0.0513(6) 0.3893(7) -0.0375(5) 0.022(3) Uani 1 1 d . . .
C5 C -0.0565(6) 0.4075(7) 0.0267(6) 0.027(3) Uani 1 1 d . . .
H5 H -0.1086 0.4035 0.0280 0.032 Uiso 1 1 calc R . .
C6 C 0.0094(6) 0.4308(7) 0.0886(6) 0.022(3) Uani 1 1 d . . .
C7 C 0.1759(6) 0.4299(8) 0.0167(6) 0.035(3) Uani 1 1 d . . .
H7A H 0.1956 0.3833 0.0166 0.053 Uiso 1 1 calc R . .
H7B H 0.2159 0.4791 0.0562 0.053 Uiso 1 1 calc R . .
H7C H 0.1677 0.4326 -0.0280 0.053 Uiso 1 1 calc R . .
C8 C -0.1257(6) 0.3614(7) -0.1043(6) 0.038(3) Uani 1 1 d . . .
H8A H -0.1113 0.3747 -0.1384 0.057 Uiso 1 1 calc R . .
H8B H -0.1663 0.3882 -0.0938 0.057 Uiso 1 1 calc R . .
H8C H -0.1480 0.3031 -0.1244 0.057 Uiso 1 1 calc R . .
C9 C -0.0051(6) 0.4497(7) 0.1558(6) 0.033(3) Uani 1 1 d . . .
H9A H 0.0079 0.4096 0.1729 0.049 Uiso 1 1 calc R . .
H9B H -0.0621 0.4485 0.1456 0.049 Uiso 1 1 calc R . .
H9C H 0.0297 0.5032 0.1921 0.049 Uiso 1 1 calc R . .
C10 C 0.1369(6) 0.5497(6) 0.4497(6) 0.020(3) Uani 1 1 d . . .
C11 C 0.0605(6) 0.5477(6) 0.4045(5) 0.017(3) Uani 1 1 d . . .
C12 C 0.0059(6) 0.5715(8) 0.4328(7) 0.037(3) Uani 1 1 d . . .
H12 H -0.0459 0.5695 0.4023 0.045 Uiso 1 1 calc R . .
C13 C 0.0236(7) 0.5981(7) 0.5039(7) 0.036(3) Uani 1 1 d . . .
C14 C 0.0982(7) 0.6010(7) 0.5477(6) 0.035(3) Uani 1 1 d . . .
H14 H 0.1107 0.6191 0.5968 0.042 Uiso 1 1 calc R . .
C15 C 0.1570(6) 0.5780(7) 0.5222(6) 0.031(3) Uani 1 1 d . . .
C16 C 0.0357(6) 0.5231(8) 0.3264(6) 0.042(4) Uani 1 1 d . . .
H16A H 0.0408 0.4689 0.3035 0.063 Uiso 1 1 calc R . .
H16B H 0.0709 0.5609 0.3197 0.063 Uiso 1 1 calc R . .
H16C H -0.0208 0.5234 0.3052 0.063 Uiso 1 1 calc R . .
C17 C -0.0381(7) 0.6237(8) 0.5358(7) 0.054(4) Uani 1 1 d . . .
H17A H -0.0270 0.6146 0.5781 0.081 Uiso 1 1 calc R . .
H17B H -0.0932 0.5919 0.5008 0.081 Uiso 1 1 calc R . .
H17C H -0.0332 0.6808 0.5486 0.081 Uiso 1 1 calc R . .
C18 C 0.2372(7) 0.5857(10) 0.5768(7) 0.069(5) Uani 1 1 d . . .
H18A H 0.2465 0.5326 0.5660 0.104 Uiso 1 1 calc R . .
H18B H 0.2361 0.6084 0.6238 0.104 Uiso 1 1 calc R . .
H18C H 0.2810 0.6212 0.5761 0.104 Uiso 1 1 calc R . .
C19 C 0.0289(6) 0.1332(7) 0.1942(6) 0.031(3) Uani 1 1 d . . .
C20 C 0.0031(6) 0.1367(8) 0.2479(7) 0.033(3) Uani 1 1 d . . .
C21 C -0.0178(6) 0.0636(8) 0.2521(7) 0.038(3) Uani 1 1 d . . .
H21 H -0.0349 0.0643 0.2882 0.046 Uiso 1 1 calc R . .
C22 C -0.0142(7) -0.0076(9) 0.2064(8) 0.052(4) Uani 1 1 d . . .
C23 C 0.0124(7) -0.0093(8) 0.1545(7) 0.044(4) Uani 1 1 d . . .
H23 H 0.0147 -0.0589 0.1226 0.053 Uiso 1 1 calc R . .
C24 C 0.0363(7) 0.0613(8) 0.1478(7) 0.038(3) Uani 1 1 d . . .
C25 C -0.0028(7) 0.2106(8) 0.3017(7) 0.047(4) Uani 1 1 d . . .
H25A H 0.0519 0.2457 0.3347 0.070 Uiso 1 1 calc R . .
H25B H -0.0309 0.1955 0.3278 0.070 Uiso 1 1 calc R . .
H25C H -0.0331 0.2391 0.2778 0.070 Uiso 1 1 calc R . .
C26 C -0.0385(8) -0.0855(8) 0.2121(8) 0.072(5) Uani 1 1 d . . .
H26A H -0.0869 -0.1223 0.1699 0.108 Uiso 1 1 calc R . .
H26B H -0.0502 -0.0733 0.2542 0.108 Uiso 1 1 calc R . .
H26C H 0.0061 -0.1106 0.2158 0.108 Uiso 1 1 calc R . .
C27 C 0.0672(9) 0.0544(8) 0.0901(7) 0.063(4) Uani 1 1 d . . .
H27A H 0.1267 0.0715 0.1111 0.094 Uiso 1 1 calc R . .
H27B H 0.0467 0.0889 0.0684 0.094 Uiso 1 1 calc R . .
H27C H 0.0480 -0.0015 0.0539 0.094 Uiso 1 1 calc R . .
C28 C 0.2147(6) 0.1966(6) 0.4139(5) 0.016(2) Uani 1 1 d U . .
C29 C 0.1919(6) 0.2076(7) 0.4707(6) 0.027(3) Uani 1 1 d . . .
C30 C 0.1519(6) 0.1366(8) 0.4691(7) 0.034(3) Uani 1 1 d . . .
H30 H 0.1366 0.1421 0.5072 0.041 Uiso 1 1 calc R . .
C31 C 0.1340(6) 0.0617(8) 0.4180(7) 0.036(3) Uani 1 1 d . . .
C32 C 0.1597(6) 0.0542(7) 0.3640(6) 0.030(3) Uani 1 1 d U . .
H32 H 0.1481 0.0021 0.3273 0.036 Uiso 1 1 calc R . .
C33 C 0.2019(6) 0.1202(7) 0.3617(6) 0.028(3) Uani 1 1 d . . .
C34 C 0.2065(7) 0.2868(8) 0.5302(7) 0.041(4) Uani 1 1 d . . .
H34A H 0.1851 0.2786 0.5629 0.061 Uiso 1 1 calc R . .
H34B H 0.1790 0.3207 0.5114 0.061 Uiso 1 1 calc R . .
H34C H 0.2649 0.3133 0.5554 0.061 Uiso 1 1 calc R . .
C35 C 0.0902(7) -0.0120(8) 0.4201(8) 0.059(4) Uani 1 1 d . . .
H35A H 0.0330 -0.0131 0.4094 0.088 Uiso 1 1 calc R . .
H35B H 0.1158 -0.0094 0.4673 0.088 Uiso 1 1 calc R . .
H35C H 0.0936 -0.0608 0.3849 0.088 Uiso 1 1 calc R . .
C36 C 0.2269(7) 0.1028(7) 0.3013(6) 0.032(3) Uani 1 1 d . . .
H36A H 0.2040 0.0456 0.2684 0.047 Uiso 1 1 calc R . .
H36B H 0.2863 0.1165 0.3192 0.047 Uiso 1 1 calc R . .
H36C H 0.2069 0.1349 0.2767 0.047 Uiso 1 1 calc R . .
C37 C 0.2753(6) 0.1690(7) 0.1123(6) 0.023(3) Uani 1 1 d . . .
C38 C 0.3057(6) 0.1038(7) 0.1165(6) 0.032(3) Uani 1 1 d . . .
C39 C 0.2759(7) 0.0324(8) 0.0551(6) 0.035(3) Uani 1 1 d U . .
H39 H 0.2939 -0.0127 0.0571 0.042 Uiso 1 1 calc R . .
C40 C 0.2210(6) 0.0236(8) -0.0093(6) 0.033(3) Uani 1 1 d . . .
C41 C 0.1933(6) 0.0887(8) -0.0111(6) 0.031(3) Uani 1 1 d . . .
H41 H 0.1546 0.0826 -0.0547 0.037 Uiso 1 1 calc R . .
C42 C 0.2190(6) 0.1627(7) 0.0477(6) 0.023(3) Uani 1 1 d . . .
C43 C 0.3677(6) 0.1082(7) 0.1834(6) 0.036(3) Uani 1 1 d . . .
H43A H 0.3419 0.1082 0.2158 0.054 Uiso 1 1 calc R . .
H43B H 0.4120 0.1576 0.2060 0.054 Uiso 1 1 calc R . .
H43C H 0.3894 0.0616 0.1716 0.054 Uiso 1 1 calc R . .
C44 C 0.1924(7) -0.0563(8) -0.0749(7) 0.052(4) Uani 1 1 d . . .
H44A H 0.1621 -0.0977 -0.0682 0.078 Uiso 1 1 calc R . .
H44B H 0.2395 -0.0715 -0.0827 0.078 Uiso 1 1 calc R . .
H44C H 0.1572 -0.0510 -0.1161 0.078 Uiso 1 1 calc R . .
C45 C 0.1835(7) 0.2273(7) 0.0364(6) 0.037(3) Uani 1 1 d . . .
H45A H 0.1500 0.2411 0.0635 0.056 Uiso 1 1 calc R . .
H45B H 0.1499 0.2081 -0.0140 0.056 Uiso 1 1 calc R . .
H45C H 0.2274 0.2750 0.0524 0.056 Uiso 1 1 calc R . .
C46 C 0.5471(6) 0.1471(6) 0.4316(6) 0.020(3) Uani 1 1 d . . .
C47 C 0.5077(6) 0.1014(7) 0.4553(6) 0.021(3) Uani 1 1 d . . .
C48 C 0.4817(6) 0.0191(7) 0.4141(6) 0.033(3) Uani 1 1 d . . .
H48 H 0.4526 -0.0129 0.4281 0.039 Uiso 1 1 calc R . .
C49 C 0.4952(7) -0.0195(7) 0.3543(7) 0.037(3) Uani 1 1 d . . .
C50 C 0.5344(7) 0.0305(8) 0.3330(6) 0.038(3) Uani 1 1 d . . .
H50 H 0.5423 0.0059 0.2906 0.045 Uiso 1 1 calc R . .
C51 C 0.5622(6) 0.1136(7) 0.3706(6) 0.029(3) Uani 1 1 d . . .
C52 C 0.4889(8) 0.1366(7) 0.5186(7) 0.046(4) Uani 1 1 d . . .
H52A H 0.4577 0.1750 0.5139 0.069 Uiso 1 1 calc R . .
H52B H 0.5396 0.1643 0.5611 0.069 Uiso 1 1 calc R . .
H52C H 0.4569 0.0937 0.5225 0.069 Uiso 1 1 calc R . .
C53 C 0.4649(7) -0.1081(7) 0.3101(7) 0.045(4) Uani 1 1 d . . .
H53A H 0.4642 -0.1350 0.3403 0.068 Uiso 1 1 calc R . .
H53B H 0.5008 -0.1259 0.2863 0.068 Uiso 1 1 calc R . .
H53C H 0.4098 -0.1218 0.2745 0.068 Uiso 1 1 calc R . .
C54 C 0.6054(8) 0.1589(8) 0.3425(7) 0.058(4) Uani 1 1 d . . .
H54A H 0.6027 0.1216 0.2966 0.086 Uiso 1 1 calc R . .
H54B H 0.6624 0.1844 0.3759 0.086 Uiso 1 1 calc R . .
H54C H 0.5793 0.2003 0.3368 0.086 Uiso 1 1 calc R . .
C55 C 0.6652(5) 0.4038(7) 0.2603(5) 0.019(3) Uani 1 1 d . . .
C56 C 0.7289(6) 0.4560(7) 0.2630(6) 0.026(3) Uani 1 1 d . . .
C57 C 0.7872(6) 0.4252(8) 0.2415(6) 0.033(3) Uani 1 1 d . . .
H57 H 0.8316 0.4613 0.2447 0.040 Uiso 1 1 calc R . .
C77 C 0.5979(6) 0.7658(6) 0.2397(6) 0.024(3) Uani 1 1 d . . .
H77 H 0.6546 0.7911 0.2610 0.029 Uiso 1 1 calc R . .
C78 C 0.5646(6) 0.7242(6) 0.2699(5) 0.016(2) Uani 1 1 d . . .
C81 C 0.6229(6) 0.7179(7) 0.3336(6) 0.030(3) Uani 1 1 d . . .
H81A H 0.6070 0.7399 0.3734 0.046 Uiso 1 1 calc R . .
H81B H 0.6782 0.7483 0.3469 0.046 Uiso 1 1 calc R . .
H81C H 0.6209 0.6613 0.3216 0.046 Uiso 1 1 calc R . .
C58 C 0.7830(7) 0.3441(8) 0.2155(6) 0.032(3) Uani 1 1 d . . .
C59 C 0.7160(6) 0.2927(7) 0.2088(6) 0.029(3) Uani 1 1 d . . .
H59 H 0.7101 0.2365 0.1887 0.035 Uiso 1 1 calc R . .
C60 C 0.6566(6) 0.3207(7) 0.2305(5) 0.020(3) Uani 1 1 d . . .
C61 C 0.7390(7) 0.5460(7) 0.2860(7) 0.044(4) Uani 1 1 d . . .
H61A H 0.6854 0.5556 0.2721 0.066 Uiso 1 1 calc R . .
H61B H 0.7695 0.5647 0.2631 0.066 Uiso 1 1 calc R . .
H61C H 0.7685 0.5753 0.3375 0.066 Uiso 1 1 calc R . .
C62 C 0.8478(7) 0.3127(8) 0.1942(7) 0.046(4) Uani 1 1 d . . .
H62A H 0.8616 0.3378 0.1662 0.068 Uiso 1 1 calc R . .
H62B H 0.8277 0.2543 0.1658 0.068 Uiso 1 1 calc R . .
H62C H 0.8963 0.3258 0.2367 0.068 Uiso 1 1 calc R . .
C63 C 0.5867(7) 0.2572(7) 0.2206(7) 0.045(4) Uani 1 1 d . . .
H63A H 0.5960 0.2552 0.2657 0.067 Uiso 1 1 calc R . .
H63B H 0.5834 0.2046 0.1854 0.067 Uiso 1 1 calc R . .
H63C H 0.5357 0.2709 0.2041 0.067 Uiso 1 1 calc R . .
C64 C 0.5080(6) 0.4066(7) 0.0701(6) 0.027(3) Uani 1 1 d . . .
C65 C 0.5536(6) 0.4789(7) 0.0819(5) 0.024(3) Uani 1 1 d . . .
C66 C 0.6315(6) 0.4821(8) 0.0819(6) 0.033(3) Uani 1 1 d . . .
H66 H 0.6642 0.5312 0.0897 0.039 Uiso 1 1 calc R . .
C67 C 0.6623(7) 0.4152(9) 0.0706(6) 0.038(3) Uani 1 1 d . . .
C68 C 0.6142(7) 0.3454(8) 0.0613(6) 0.038(3) Uani 1 1 d . . .
H68 H 0.6352 0.3002 0.0555 0.046 Uiso 1 1 calc R . .
C69 C 0.5359(7) 0.3381(8) 0.0599(6) 0.035(3) Uani 1 1 d . . .
C70 C 0.5280(6) 0.5550(7) 0.0934(6) 0.035(3) Uani 1 1 d . . .
H70A H 0.5327 0.5815 0.1422 0.053 Uiso 1 1 calc R . .
H70B H 0.4716 0.5420 0.0606 0.053 Uiso 1 1 calc R . .
H70C H 0.5631 0.5909 0.0850 0.053 Uiso 1 1 calc R . .
C71 C 0.7465(7) 0.4224(9) 0.0719(7) 0.055(4) Uani 1 1 d . . .
H71A H 0.7589 0.3708 0.0635 0.082 Uiso 1 1 calc R . .
H71B H 0.7860 0.4638 0.1181 0.082 Uiso 1 1 calc R . .
H71C H 0.7493 0.4375 0.0348 0.082 Uiso 1 1 calc R . .
C72 C 0.4886(8) 0.2572(7) 0.0458(7) 0.048(4) Uani 1 1 d . . .
H72A H 0.4866 0.2592 0.0899 0.072 Uiso 1 1 calc R . .
H72B H 0.5153 0.2164 0.0279 0.072 Uiso 1 1 calc R . .
H72C H 0.4333 0.2432 0.0106 0.072 Uiso 1 1 calc R . .
C73 C 0.4805(6) 0.6913(6) 0.2390(6) 0.022(3) Uani 1 1 d . . .
C74 C 0.4305(6) 0.6979(6) 0.1789(6) 0.019(3) Uani 1 1 d . . .
C75 C 0.4668(7) 0.7365(7) 0.1508(6) 0.029(3) Uani 1 1 d . . .
H75 H 0.4336 0.7401 0.1097 0.035 Uiso 1 1 calc R . .
C76 C 0.5499(7) 0.7712(7) 0.1791(6) 0.033(3) Uani 1 1 d . . .
C79 C 0.3397(6) 0.6643(7) 0.1428(6) 0.031(3) Uani 1 1 d . . .
H79A H 0.3175 0.6883 0.1109 0.046 Uiso 1 1 calc R . .
H79B H 0.3167 0.6769 0.1785 0.046 Uiso 1 1 calc R . .
H79C H 0.3257 0.6059 0.1156 0.046 Uiso 1 1 calc R . .
C80 C 0.5894(8) 0.8162(9) 0.1481(7) 0.066(5) Uani 1 1 d . . .
H80A H 0.6261 0.8681 0.1860 0.099 Uiso 1 1 calc R . .
H80B H 0.5473 0.8250 0.1129 0.099 Uiso 1 1 calc R . .
H80C H 0.6203 0.7844 0.1255 0.099 Uiso 1 1 calc R . .
C82 C 0.2379(6) 0.8385(6) 0.3989(6) 0.021(3) Uani 1 1 d . . .
C83 C 0.2678(6) 0.9080(7) 0.3954(6) 0.028(3) Uani 1 1 d . . .
C84 C 0.2941(6) 0.9802(7) 0.4569(7) 0.034(3) Uani 1 1 d . . .
H84 H 0.3166 1.0287 0.4567 0.041 Uiso 1 1 calc R . .
C85 C 0.2882(6) 0.9829(8) 0.5184(6) 0.034(3) Uani 1 1 d . . .
C86 C 0.2569(6) 0.9121(7) 0.5183(6) 0.026(3) Uani 1 1 d . . .
H86 H 0.2536 0.9134 0.5604 0.031 Uiso 1 1 calc R . .
C87 C 0.2297(6) 0.8385(7) 0.4589(7) 0.033(3) Uani 1 1 d . . .
C88 C 0.2753(7) 0.9126(7) 0.3308(7) 0.043(4) Uani 1 1 d . . .
H88A H 0.3131 0.8827 0.3181 0.065 Uiso 1 1 calc R . .
H88B H 0.2959 0.9689 0.3416 0.065 Uiso 1 1 calc R . .
H88C H 0.2219 0.8892 0.2911 0.065 Uiso 1 1 calc R . .
C89 C 0.3134(7) 1.0644(7) 0.5824(7) 0.050(4) Uani 1 1 d . . .
H89A H 0.2665 1.0862 0.5796 0.075 Uiso 1 1 calc R . .
H89B H 0.3566 1.1016 0.5825 0.075 Uiso 1 1 calc R . .
H89C H 0.3333 1.0578 0.6260 0.075 Uiso 1 1 calc R . .
C90 C 0.1964(7) 0.7678(7) 0.4683(7) 0.039(3) Uani 1 1 d . . .
H90A H 0.2344 0.7347 0.4695 0.058 Uiso 1 1 calc R . .
H90B H 0.1439 0.7357 0.4288 0.058 Uiso 1 1 calc R . .
H90C H 0.1892 0.7868 0.5129 0.058 Uiso 1 1 calc R . .
C101 C -0.0834(9) -0.2498(9) 0.3089(8) 0.065(4) Uiso 1 1 d . . .
C102 C -0.1665(9) -0.2633(9) 0.2876(8) 0.065(4) Uiso 1 1 d . . .
H102 H -0.1894 -0.2538 0.3216 0.078 Uiso 1 1 calc R . .
C103 C -0.2164(9) -0.2904(9) 0.2174(8) 0.068(4) Uiso 1 1 d . . .
H103 H -0.2734 -0.3030 0.2042 0.081 Uiso 1 1 calc R . .
C104 C -0.1882(10) -0.3003(10) 0.1658(9) 0.081(5) Uiso 1 1 d . . .
H104 H -0.2238 -0.3182 0.1178 0.097 Uiso 1 1 calc R . .
C105 C -0.1046(11) -0.2827(11) 0.1877(10) 0.099(6) Uiso 1 1 d . . .
H105 H -0.0814 -0.2864 0.1544 0.119 Uiso 1 1 calc R . .
C106 C -0.0539(10) -0.2593(10) 0.2587(9) 0.076(5) Uiso 1 1 d . . .
H106 H 0.0030 -0.2498 0.2720 0.091 Uiso 1 1 calc R . .
C107 C -0.0326(10) -0.2208(11) 0.3863(9) 0.094(6) Uiso 1 1 d . . .
H10A H 0.0247 -0.2141 0.3942 0.142 Uiso 1 1 calc R . .
H10B H -0.0495 -0.2602 0.4019 0.142 Uiso 1 1 calc R . .
H10C H -0.0399 -0.1692 0.4134 0.142 Uiso 1 1 calc R . .
C111 C -0.1869(9) 0.0965(10) 0.3183(9) 0.071(5) Uiso 1 1 d . . .
C112 C -0.1295(9) 0.1238(10) 0.3812(9) 0.073(5) Uiso 1 1 d . . .
H112 H -0.1054 0.1800 0.4088 0.088 Uiso 1 1 calc R . .
C113 C -0.1029(10) 0.0698(11) 0.4085(10) 0.087(5) Uiso 1 1 d . . .
H113 H -0.0641 0.0887 0.4557 0.105 Uiso 1 1 calc R . .
C114 C -0.1343(9) -0.0086(11) 0.3656(9) 0.080(5) Uiso 1 1 d . . .
H114 H -0.1180 -0.0456 0.3836 0.096 Uiso 1 1 calc R . .
C115 C -0.1881(11) -0.0379(13) 0.2978(11) 0.108(6) Uiso 1 1 d . . .
H115 H -0.2060 -0.0943 0.2688 0.130 Uiso 1 1 calc R . .
C116 C -0.2179(11) 0.0130(12) 0.2695(11) 0.101(6) Uiso 1 1 d . . .
H116 H -0.2555 -0.0060 0.2219 0.121 Uiso 1 1 calc R . .
C117 C -0.2153(11) 0.1545(12) 0.2892(10) 0.123(7) Uiso 1 1 d . . .
H11A H -0.1904 0.2096 0.3267 0.184 Uiso 1 1 calc R . .
H11B H -0.2745 0.1425 0.2721 0.184 Uiso 1 1 calc R . .
H11C H -0.1993 0.1486 0.2500 0.184 Uiso 1 1 calc R . .
C121 C 0.1460(8) -0.1793(13) 0.0638(8) 0.073(10) Uiso 0.50 1 d PGD A 1
C122 C 0.1835(9) -0.2072(11) 0.0178(7) 0.051(8) Uiso 0.50 1 d PGD A 1
H122 H 0.1517 -0.2411 -0.0310 0.061 Uiso 0.50 1 calc PR A 1
C123 C 0.2677(9) -0.1854(12) 0.0430(10) 0.065(9) Uiso 0.50 1 d PG A 1
H123 H 0.2934 -0.2045 0.0116 0.078 Uiso 0.50 1 calc PR A 1
C124 C 0.3144(8) -0.1358(13) 0.1144(10) 0.065(9) Uiso 0.50 1 d PG A 1
H124 H 0.3719 -0.1209 0.1317 0.078 Uiso 0.50 1 calc PR A 1
C125 C 0.2768(10) -0.1079(13) 0.1605(8) 0.100(13) Uiso 0.50 1 d PG A 1
H125 H 0.3087 -0.0740 0.2093 0.120 Uiso 0.50 1 calc PR A 1
C126 C 0.1926(10) -0.1297(14) 0.1352(8) 0.103(12) Uiso 0.50 1 d PGD A 1
H126 H 0.1669 -0.1106 0.1667 0.124 Uiso 0.50 1 calc PR A 1
C127 C 0.0550(8) -0.2021(19) 0.0364(12) 0.081(10) Uiso 0.50 1 d PD A 1
H12A H 0.0326 -0.1905 -0.0042 0.122 Uiso 0.50 1 calc PR A 1
H12B H 0.0386 -0.1712 0.0738 0.122 Uiso 0.50 1 calc PR A 1
H12C H 0.0345 -0.2597 0.0218 0.122 Uiso 0.50 1 calc PR A 1
C131 C 0.2134(7) -0.1573(10) 0.0779(7) 0.045(7) Uiso 0.50 1 d PGD B 2
C132 C 0.2104(7) -0.1898(9) 0.0097(6) 0.040(7) Uiso 0.50 1 d PGD B 2
H132 H 0.1595 -0.2151 -0.0298 0.048 Uiso 0.50 1 calc PR B 2
C133 C 0.2819(9) -0.1853(9) -0.0009(7) 0.038(6) Uiso 0.50 1 d PG B 2
H133 H 0.2799 -0.2074 -0.0476 0.045 Uiso 0.50 1 calc PR B 2
C134 C 0.3564(7) -0.1483(10) 0.0568(8) 0.038(6) Uiso 0.50 1 d PG B 2
H134 H 0.4053 -0.1452 0.0496 0.046 Uiso 0.50 1 calc PR B 2
C135 C 0.3594(6) -0.1158(11) 0.1251(7) 0.063(9) Uiso 0.50 1 d PG B 2
H135 H 0.4104 -0.0905 0.1646 0.075 Uiso 0.50 1 calc PR B 2
C136 C 0.2879(8) -0.1203(12) 0.1357(6) 0.050(8) Uiso 0.50 1 d PGD B 2
H136 H 0.2900 -0.0982 0.1823 0.060 Uiso 0.50 1 calc PR B 2
C137 C 0.1362(9) -0.161(2) 0.0893(11) 0.079(10) Uiso 0.50 1 d PD B 2
H13A H 0.1021 -0.1364 0.0636 0.118 Uiso 0.50 1 calc PR B 2
H13B H 0.1490 -0.1322 0.1399 0.118 Uiso 0.50 1 calc PR B 2
H13C H 0.1070 -0.2174 0.0718 0.118 Uiso 0.50 1 calc PR B 2
C141 C 0.5239(16) 0.005(2) 0.0325(12) 0.106(7) Uiso 0.50 1 d PGDU C -1
C142 C 0.4629(14) 0.0433(17) 0.0305(11) 0.089(7) Uiso 0.50 1 d PGDU C -1
H142 H 0.4539 0.0693 0.0721 0.107 Uiso 0.50 1 calc PR C -1
C143 C 0.4150(12) 0.0439(15) -0.0323(13) 0.086(7) Uiso 0.50 1 d PGU C -1
H143 H 0.3734 0.0703 -0.0337 0.103 Uiso 0.50 1 calc PR C -1
C144 C 0.4282(15) 0.0058(17) -0.0932(11) 0.112(8) Uiso 0.50 1 d PGU C -1
H144 H 0.3955 0.0062 -0.1362 0.134 Uiso 0.50 1 calc PR C -1
C145 C 0.4892(14) -0.0329(16) -0.0912(11) 0.101(8) Uiso 0.50 1 d PGU C -1
H145 H 0.4982 -0.0589 -0.1328 0.121 Uiso 0.50 1 calc PR C -1
C146 C 0.5370(14) -0.0334(18) -0.0284(13) 0.097(8) Uiso 0.50 1 d PGDU C -1
H146 H 0.5787 -0.0599 -0.0271 0.116 Uiso 0.50 1 calc PR C -1
C147 C 0.577(2) 0.006(3) 0.1009(13) 0.136(11) Uiso 0.50 1 d PDU C -1
H14A H 0.6140 0.0603 0.1324 0.204 Uiso 0.50 1 calc PR C -1
H14B H 0.6088 -0.0324 0.0915 0.204 Uiso 0.50 1 calc PR C -1
H14C H 0.5433 -0.0082 0.1233 0.204 Uiso 0.50 1 calc PR C -1
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'
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
O2 Bi1 O7 80.3(2) . .
O2 Bi1 O8 82.9(2) . .
O7 Bi1 O8 60.1(2) . .
O2 Bi1 O5 88.0(2) . .
O7 Bi1 O5 72.7(2) . .
O8 Bi1 O5 132.8(2) . .
O2 Bi1 O10 156.9(2) . .
O7 Bi1 O10 76.6(2) . .
O8 Bi1 O10 85.3(2) . .
O5 Bi1 O10 85.4(2) . .
O2 Bi1 O14 73.3(2) . .
O7 Bi1 O14 125.6(2) . .
O8 Bi1 O14 70.0(2) . .
O5 Bi1 O14 149.2(2) . .
O10 Bi1 O14 120.8(2) . .
O2 Bi1 O32 72.7(2) . .
O7 Bi1 O32 142.7(2) . .
O8 Bi1 O32 137.9(2) . .
O5 Bi1 O32 81.0(2) . .
O10 Bi1 O32 127.8(2) . .
O14 Bi1 O32 70.3(2) . .
O2 Bi1 S3 80.60(17) . .
O7 Bi1 S3 30.16(18) . .
O8 Bi1 S3 29.91(17) . .
O5 Bi1 S3 102.86(18) . .
O10 Bi1 S3 79.30(16) . .
O14 Bi1 S3 97.99(16) . .
O32 Bi1 S3 152.92(14) . .
O16 Bi2 O11 80.6(2) . .
O16 Bi2 O35 74.0(2) . .
O11 Bi2 O35 80.9(2) . .
O16 Bi2 O36 79.5(2) . .
O11 Bi2 O36 73.4(2) . .
O35 Bi2 O36 145.6(2) . .
O16 Bi2 O34 73.0(2) . 2_666
O11 Bi2 O34 147.0(2) . 2_666
O35 Bi2 O34 73.1(2) . 2_666
O36 Bi2 O34 119.5(2) . 2_666
O16 Bi2 O33 147.8(2) . .
O11 Bi2 O33 75.3(2) . .
O35 Bi2 O33 121.81(19) . .
O36 Bi2 O33 73.4(2) . .
O34 Bi2 O33 136.1(2) 2_666 .
O16 Bi2 O37 110.9(2) . .
O11 Bi2 O37 143.1(2) . .
O35 Bi2 O37 135.6(2) . .
O36 Bi2 O37 74.6(2) . .
O34 Bi2 O37 67.15(19) 2_666 .
O33 Bi2 O37 78.44(18) . .
O19 Bi3 O23 80.2(2) . .
O19 Bi3 O22 88.7(2) . .
O23 Bi3 O22 59.1(2) . .
O19 Bi3 O25 75.8(2) . .
O23 Bi3 O25 126.3(2) . .
O22 Bi3 O25 72.9(3) . .
O19 Bi3 O31 79.4(2) . .
O23 Bi3 O31 145.6(2) . .
O22 Bi3 O31 147.0(2) . .
O25 Bi3 O31 74.3(2) . .
O19 Bi3 O13 72.8(2) . .
O23 Bi3 O13 71.6(2) . .
O22 Bi3 O13 129.7(2) . .
O25 Bi3 O13 140.0(2) . .
O31 Bi3 O13 76.0(2) . .
O19 Bi3 O14 125.5(2) . .
O23 Bi3 O14 83.9(2) . .
O22 Bi3 O14 125.3(2) . .
O25 Bi3 O14 148.0(2) . .
O31 Bi3 O14 85.8(2) . .
O13 Bi3 O14 52.74(19) . .
O19 Bi3 S8 80.23(17) . .
O23 Bi3 S8 30.12(17) . .
O22 Bi3 S8 29.40(18) . .
O25 Bi3 S8 98.03(18) . .
O31 Bi3 S8 159.47(14) . .
O13 Bi3 S8 100.39(16) . .
O14 Bi3 S8 108.44(16) . .
O4 Bi4 O29 70.0(2) . .
O4 Bi4 O1 90.6(2) . .
O29 Bi4 O1 77.5(2) . .
O4 Bi4 O18 83.8(2) . 2_666
O29 Bi4 O18 85.1(2) . 2_666
O1 Bi4 O18 162.5(2) . 2_666
O4 Bi4 O28 127.6(2) . .
O29 Bi4 O28 59.5(2) . .
O1 Bi4 O28 91.3(2) . .
O18 Bi4 O28 79.2(2) 2_666 .
O4 Bi4 O26 152.9(2) . .
O29 Bi4 O26 127.4(2) . .
O1 Bi4 O26 75.7(2) . .
O18 Bi4 O26 115.7(2) 2_666 .
O28 Bi4 O26 76.8(2) . .
O4 Bi4 O32 75.9(2) . .
O29 Bi4 O32 136.3(2) . .
O1 Bi4 O32 76.3(2) . .
O18 Bi4 O32 117.9(2) 2_666 .
O28 Bi4 O32 154.1(2) . .
O26 Bi4 O32 78.1(2) . .
O4 Bi4 S10 98.43(18) . .
O29 Bi4 S10 29.81(16) . .
O1 Bi4 S10 85.42(17) . .
O18 Bi4 S10 79.07(17) 2_666 .
O28 Bi4 S10 29.79(14) . .
O26 Bi4 S10 103.54(16) . .
O32 Bi4 S10 160.74(14) . .
O3 S1 O2 114.2(4) . .
O3 S1 O1 112.6(4) . .
O2 S1 O1 108.1(4) . .
O3 S1 C1 109.3(4) . .
O2 S1 C1 104.4(4) . .
O1 S1 C1 107.8(4) . .
O6 S2 O5 113.5(5) . .
O6 S2 O4 113.3(4) . .
O5 S2 O4 109.1(4) . .
O6 S2 C10 109.7(5) . .
O5 S2 C10 106.4(5) . .
O4 S2 C10 104.3(4) . .
O9 S3 O8 115.1(5) . .
O9 S3 O7 114.4(5) . .
O8 S3 O7 103.6(4) . .
O9 S3 C19 108.0(5) . .
O8 S3 C19 105.8(5) . .
O7 S3 C19 109.5(5) . .
O9 S3 Bi1 133.3(3) . .
O8 S3 Bi1 52.1(3) . .
O7 S3 Bi1 51.5(2) . .
C19 S3 Bi1 118.7(4) . .
O12 S4 O10 113.9(4) . .
O12 S4 O11 110.6(4) . .
O10 S4 O11 109.6(4) . .
O12 S4 C28 112.9(5) . .
O10 S4 C28 104.0(4) . .
O11 S4 C28 105.3(4) . .
O15 S5 O13 112.6(4) . .
O15 S5 O14 109.0(4) . .
O13 S5 O14 108.3(4) . .
O15 S5 C37 108.5(5) . .
O13 S5 C37 108.1(4) . .
O14 S5 C37 110.3(5) . .
O17 S6 O18 114.1(4) . .
O17 S6 O16 112.3(4) . .
O18 S6 O16 108.6(4) . .
O17 S6 C46 112.8(5) . .
O18 S6 C46 105.4(4) . .
O16 S6 C46 102.8(4) . .
O20 S7 O21 113.3(4) . .
O20 S7 O19 112.4(4) . .
O21 S7 O19 110.4(4) . .
O20 S7 C55 110.2(5) . .
O21 S7 C55 108.1(5) . .
O19 S7 C55 101.7(4) . .
O24 S8 O22 115.3(5) . .
O24 S8 O23 114.2(5) . .
O22 S8 O23 103.9(4) . .
O24 S8 C64 107.7(5) . .
O22 S8 C64 106.9(5) . .
O23 S8 C64 108.5(5) . .
O24 S8 Bi3 140.8(3) . .
O22 S8 Bi3 52.6(3) . .
O23 S8 Bi3 52.2(3) . .
C64 S8 Bi3 111.5(4) . .
O27 S9 O26 110.0(4) . .
O27 S9 O25 111.2(4) . .
O26 S9 O25 110.0(4) . .
O27 S9 C73 109.2(5) . .
O26 S9 C73 110.8(5) . .
O25 S9 C73 105.7(4) . .
O30 S10 O28 115.5(4) . .
O30 S10 O29 113.3(4) . .
O28 S10 O29 103.5(4) . .
O30 S10 C82 108.5(5) . .
O28 S10 C82 107.9(4) . .
O29 S10 C82 107.7(4) . .
O30 S10 Bi4 135.9(3) . .
O28 S10 Bi4 54.8(3) . .
O29 S10 Bi4 49.0(2) . .
C82 S10 Bi4 115.3(3) . .
O34 S11 O33 112.3(4) . .
O34 S11 O31 110.5(4) . .
O33 S11 O31 110.5(4) . .
O34 S11 O32 108.3(4) . .
O33 S11 O32 107.3(4) . .
O31 S11 O32 107.7(4) . .
S1 O1 Bi4 132.3(4) . .
S1 O2 Bi1 137.0(4) . .
S2 O4 Bi4 149.3(4) . .
S2 O5 Bi1 134.5(4) . .
S3 O7 Bi1 98.3(3) . .
S3 O8 Bi1 98.0(4) . .
S4 O10 Bi1 134.7(4) . .
S4 O11 Bi2 120.3(4) . .
S5 O13 Bi3 103.1(3) . .
S5 O14 Bi1 107.6(3) . .
S5 O14 Bi3 95.8(3) . .
Bi1 O14 Bi3 120.5(3) . .
S6 O16 Bi2 129.1(4) . .
S6 O18 Bi4 140.1(4) . 2_666
S7 O19 Bi3 134.5(4) . .
S8 O22 Bi3 98.0(4) . .
S8 O23 Bi3 97.7(4) . .
S9 O25 Bi3 120.3(4) . .
S9 O26 Bi4 110.5(4) . .
S10 O28 Bi4 95.4(3) . .
S10 O29 Bi4 101.2(3) . .
S11 O31 Bi3 115.1(3) . .
S11 O32 Bi4 114.0(4) . .
S11 O32 Bi1 102.7(3) . .
Bi4 O32 Bi1 127.2(2) . .
S11 O33 Bi2 126.4(3) . .
S11 O34 Bi2 132.7(4) . 2_666
C2 C1 C6 121.8(9) . .
C2 C1 S1 120.2(7) . .
C6 C1 S1 118.0(8) . .
C1 C2 C3 115.7(9) . .
C1 C2 C7 127.3(10) . .
C3 C2 C7 117.0(10) . .
C4 C3 C2 124.6(10) . .
C3 C4 C5 115.8(10) . .
C3 C4 C8 122.8(10) . .
C5 C4 C8 121.4(10) . .
C6 C5 C4 123.4(10) . .
C5 C6 C1 118.4(10) . .
C5 C6 C9 117.9(9) . .
C1 C6 C9 123.8(9) . .
C15 C10 C11 120.1(9) . .
C15 C10 S2 121.6(8) . .
C11 C10 S2 118.2(8) . .
C12 C11 C10 118.8(9) . .
C12 C11 C16 117.5(9) . .
C10 C11 C16 123.7(9) . .
C11 C12 C13 122.3(10) . .
C14 C13 C12 118.8(10) . .
C14 C13 C17 118.7(12) . .
C12 C13 C17 122.5(11) . .
C13 C14 C15 121.7(11) . .
C10 C15 C14 118.3(10) . .
C10 C15 C18 125.7(10) . .
C14 C15 C18 115.9(10) . .
C20 C19 C24 122.0(10) . .
C20 C19 S3 122.0(10) . .
C24 C19 S3 115.8(9) . .
C19 C20 C21 116.7(12) . .
C19 C20 C25 125.9(10) . .
C21 C20 C25 117.3(11) . .
C22 C21 C20 122.8(12) . .
C21 C22 C23 119.3(12) . .
C21 C22 C26 121.1(14) . .
C23 C22 C26 119.6(15) . .
C22 C23 C24 121.5(13) . .
C19 C24 C23 117.5(11) . .
C19 C24 C27 124.4(11) . .
C23 C24 C27 118.1(13) . .
C33 C28 C29 121.8(9) . .
C33 C28 S4 117.4(7) . .
C29 C28 S4 120.8(9) . .
C28 C29 C30 115.5(11) . .
C28 C29 C34 125.1(10) . .
C30 C29 C34 119.4(11) . .
C31 C30 C29 125.2(11) . .
C30 C31 C32 116.7(10) . .
C30 C31 C35 122.0(12) . .
C32 C31 C35 121.2(13) . .
C31 C32 C33 122.6(12) . .
C28 C33 C32 117.9(10) . .
C28 C33 C36 125.4(9) . .
C32 C33 C36 116.7(11) . .
C42 C37 C38 121.7(11) . .
C42 C37 S5 121.9(9) . .
C38 C37 S5 116.3(9) . .
C39 C38 C37 117.0(11) . .
C39 C38 C43 119.1(11) . .
C37 C38 C43 123.8(11) . .
C38 C39 C40 123.1(12) . .
C41 C40 C39 117.9(12) . .
C41 C40 C44 122.0(11) . .
C39 C40 C44 120.0(12) . .
C40 C41 C42 123.4(11) . .
C41 C42 C37 116.8(11) . .
C41 C42 C45 116.6(10) . .
C37 C42 C45 126.6(11) . .
C47 C46 C51 123.4(10) . .
C47 C46 S6 117.3(8) . .
C51 C46 S6 119.3(8) . .
C48 C47 C46 116.4(10) . .
C48 C47 C52 119.7(10) . .
C46 C47 C52 123.8(10) . .
C49 C48 C47 124.4(11) . .
C48 C49 C50 116.0(11) . .
C48 C49 C53 123.2(12) . .
C50 C49 C53 120.6(11) . .
C51 C50 C49 123.7(11) . .
C50 C51 C46 116.0(10) . .
C50 C51 C54 117.7(11) . .
C46 C51 C54 126.3(11) . .
C56 C55 C60 119.7(9) . .
C56 C55 S7 121.5(9) . .
C60 C55 S7 118.9(7) . .
C55 C56 C57 118.9(11) . .
C55 C56 C61 124.5(9) . .
C57 C56 C61 116.6(10) . .
C58 C57 C56 122.7(10) . .
C76 C77 C78 121.8(9) . .
C73 C78 C77 117.3(9) . .
C73 C78 C81 125.0(8) . .
C77 C78 C81 117.7(9) . .
C59 C58 C57 117.2(10) . .
C59 C58 C62 121.2(12) . .
C57 C58 C62 121.6(11) . .
C58 C59 C60 122.2(11) . .
C59 C60 C55 119.1(10) . .
C59 C60 C63 116.3(10) . .
C55 C60 C63 124.5(9) . .
C65 C64 C69 123.6(10) . .
C65 C64 S8 117.4(9) . .
C69 C64 S8 119.0(9) . .
C64 C65 C66 117.2(11) . .
C64 C65 C70 126.6(9) . .
C66 C65 C70 116.2(10) . .
C67 C66 C65 122.0(11) . .
C68 C67 C66 117.6(10) . .
C68 C67 C71 122.7(12) . .
C66 C67 C71 119.6(12) . .
C67 C68 C69 123.1(12) . .
C68 C69 C64 116.5(11) . .
C68 C69 C72 117.5(11) . .
C64 C69 C72 126.1(10) . .
C78 C73 C74 121.9(9) . .
C78 C73 S9 115.7(8) . .
C74 C73 S9 122.3(7) . .
C75 C74 C73 117.7(9) . .
C75 C74 C79 117.4(9) . .
C73 C74 C79 124.9(8) . .
C74 C75 C76 123.5(10) . .
C75 C76 C77 117.7(9) . .
C75 C76 C80 122.8(10) . .
C77 C76 C80 119.5(10) . .
C83 C82 C87 122.9(11) . .
C83 C82 S10 113.7(8) . .
C87 C82 S10 123.3(9) . .
C82 C83 C84 117.2(11) . .
C82 C83 C88 125.7(11) . .
C84 C83 C88 117.1(10) . .
C85 C84 C83 121.7(11) . .
C86 C85 C84 118.4(12) . .
C86 C85 C89 122.5(11) . .
C84 C85 C89 119.1(12) . .
C85 C86 C87 122.5(11) . .
C86 C87 C82 117.2(10) . .
C86 C87 C90 115.0(11) . .
C82 C87 C90 127.8(12) . .
C106 C101 C102 117.0(15) . .
C106 C101 C107 125.1(14) . .
C102 C101 C107 117.8(14) . .
C103 C102 C101 120.6(14) . .
C104 C103 C102 123.5(15) . .
C103 C104 C105 116.0(17) . .
C104 C105 C106 120.4(17) . .
C101 C106 C105 122.3(16) . .
C112 C111 C116 123.2(17) . .
C112 C111 C117 120.0(18) . .
C116 C111 C117 116.1(16) . .
C111 C112 C113 120.1(18) . .
C114 C113 C112 117.5(17) . .
C113 C114 C115 123.0(19) . .
C114 C115 C116 121(2) . .
C115 C116 C111 114.3(18) . .
C122 C121 C126 120.0 . .
C122 C121 C127 120.0(3) . .
C126 C121 C127 120.0(3) . .
C123 C122 C121 120.0 . .
C122 C123 C124 120.0 . .
C125 C124 C123 120.0 . .
C126 C125 C124 120.0 . .
C125 C126 C121 120.0 . .
C132 C131 C136 120.0 . .
C132 C131 C137 120.0(3) . .
C136 C131 C137 120.0(3) . .
C131 C132 C133 120.0 . .
C134 C133 C132 120.0 . .
C135 C134 C133 120.0 . .
C134 C135 C136 120.0 . .
C135 C136 C131 120.0 . .
C142 C141 C146 120.0 . .
C142 C141 C147 119.9(3) . .
C146 C141 C147 120.1(3) . .
C141 C142 C143 120.0 . .
C144 C143 C142 120.0 . .
C145 C144 C143 120.0 . .
C146 C145 C144 120.0 . .
C145 C146 C141 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 O2 2.342(6) .
Bi1 O7 2.345(6) .
Bi1 O8 2.361(8) .
Bi1 O5 2.384(7) .
Bi1 O10 2.398(6) .
Bi1 O14 2.577(6) .
Bi1 O32 2.686(6) .
Bi1 S3 2.963(3) .
Bi2 O16 2.229(6) .
Bi2 O11 2.281(7) .
Bi2 O35 2.410(6) .
Bi2 O36 2.417(7) .
Bi2 O34 2.526(6) 2_666
Bi2 O33 2.675(6) .
Bi2 O37 2.757(6) .
Bi3 O19 2.193(6) .
Bi3 O23 2.377(7) .
Bi3 O22 2.391(7) .
Bi3 O25 2.396(7) .
Bi3 O31 2.461(7) .
Bi3 O13 2.591(7) .
Bi3 O14 2.755(6) .
Bi3 S8 2.981(3) .
Bi4 O4 2.292(6) .
Bi4 O29 2.296(6) .
Bi4 O1 2.327(7) .
Bi4 O18 2.427(7) 2_666
Bi4 O28 2.449(7) .
Bi4 O26 2.569(6) .
Bi4 O32 2.623(6) .
Bi4 S10 2.985(3) .
S1 O3 1.441(6) .
S1 O2 1.485(7) .
S1 O1 1.485(7) .
S1 C1 1.790(10) .
S2 O6 1.414(7) .
S2 O5 1.456(8) .
S2 O4 1.479(7) .
S2 C10 1.764(9) .
S3 O9 1.432(7) .
S3 O8 1.492(7) .
S3 O7 1.505(8) .
S3 C19 1.764(11) .
S4 O12 1.418(8) .
S4 O10 1.463(7) .
S4 O11 1.488(6) .
S4 C28 1.766(10) .
S5 O15 1.457(6) .
S5 O13 1.463(6) .
S5 O14 1.472(7) .
S5 C37 1.756(11) .
S6 O17 1.411(7) .
S6 O18 1.470(7) .
S6 O16 1.501(6) .
S6 C46 1.801(11) .
S7 O20 1.431(7) .
S7 O21 1.464(7) .
S7 O19 1.506(7) .
S7 C55 1.768(10) .
S8 O24 1.427(8) .
S8 O22 1.478(8) .
S8 O23 1.510(7) .
S8 C64 1.794(10) .
S9 O27 1.433(7) .
S9 O26 1.449(7) .
S9 O25 1.477(7) .
S9 C73 1.775(10) .
S10 O30 1.439(7) .
S10 O28 1.490(6) .
S10 O29 1.513(7) .
S10 C82 1.773(11) .
S11 O34 1.462(7) .
S11 O33 1.478(6) .
S11 O31 1.480(6) .
S11 O32 1.496(6) .
O18 Bi4 2.427(7) 2_666
O34 Bi2 2.526(6) 2_666
C1 C2 1.387(14) .
C1 C6 1.391(12) .
C2 C3 1.404(14) .
C2 C7 1.503(13) .
C3 C4 1.375(13) .
C4 C5 1.380(14) .
C4 C8 1.498(13) .
C5 C6 1.367(14) .
C6 C9 1.522(14) .
C10 C15 1.398(14) .
C10 C11 1.407(13) .
C11 C12 1.370(14) .
C11 C16 1.511(14) .
C12 C13 1.379(16) .
C13 C14 1.367(15) .
C13 C17 1.541(14) .
C14 C15 1.403(14) .
C15 C18 1.510(15) .
C19 C20 1.402(15) .
C19 C24 1.410(16) .
C20 C21 1.417(15) .
C20 C25 1.495(16) .
C21 C22 1.364(18) .
C22 C23 1.383(17) .
C22 C26 1.531(16) .
C23 C24 1.413(16) .
C24 C27 1.531(16) .
C28 C33 1.395(14) .
C28 C29 1.408(14) .
C29 C30 1.416(14) .
C29 C34 1.492(16) .
C30 C31 1.347(16) .
C31 C32 1.393(15) .
C31 C35 1.528(14) .
C32 C33 1.398(14) .
C33 C36 1.492(14) .
C37 C42 1.418(14) .
C37 C38 1.419(15) .
C38 C39 1.386(15) .
C38 C43 1.510(14) .
C39 C40 1.389(15) .
C40 C41 1.378(15) .
C40 C44 1.523(16) .
C41 C42 1.391(15) .
C42 C45 1.498(14) .
C46 C47 1.398(13) .
C46 C51 1.402(14) .
C47 C48 1.385(14) .
C47 C52 1.487(14) .
C48 C49 1.377(15) .
C49 C50 1.411(15) .
C49 C53 1.490(15) .
C50 C51 1.389(15) .
C51 C54 1.510(14) .
C55 C56 1.388(13) .
C55 C60 1.406(14) .
C56 C57 1.396(14) .
C56 C61 1.531(15) .
C57 C58 1.388(15) .
C77 C76 1.394(14) .
C77 C78 1.402(13) .
C78 C73 1.397(13) .
C78 C81 1.524(13) .
C58 C59 1.382(14) .
C58 C62 1.507(13) .
C59 C60 1.397(13) .
C60 C63 1.523(14) .
C64 C65 1.378(15) .
C64 C69 1.401(15) .
C65 C66 1.407(13) .
C65 C70 1.504(15) .
C66 C67 1.402(16) .
C67 C68 1.380(16) .
C67 C71 1.506(14) .
C68 C69 1.400(14) .
C69 C72 1.508(16) .
C73 C74 1.410(13) .
C74 C75 1.354(13) .
C74 C79 1.503(13) .
C75 C76 1.389(14) .
C76 C80 1.517(14) .
C82 C83 1.384(14) .
C82 C87 1.391(14) .
C83 C84 1.400(16) .
C83 C88 1.523(14) .
C84 C85 1.391(15) .
C85 C86 1.373(15) .
C85 C89 1.531(16) .
C86 C87 1.390(15) .
C87 C90 1.500(14) .
C101 C106 1.354(18) .
C101 C102 1.383(17) .
C101 C107 1.502(19) .
C102 C103 1.374(18) .
C103 C104 1.365(18) .
C104 C105 1.386(19) .
C105 C106 1.41(2) .
C111 C112 1.300(19) .
C111 C116 1.43(2) .
C111 C117 1.52(2) .
C112 C113 1.415(19) .
C113 C114 1.33(2) .
C114 C115 1.35(2) .
C115 C116 1.39(2) .
C121 C122 1.3900 .
C121 C126 1.3900 .
C121 C127 1.5011(11) .
C122 C123 1.3900 .
C123 C124 1.3900 .
C124 C125 1.3900 .
C125 C126 1.3900 .
C131 C132 1.3900 .
C131 C136 1.3900 .
C131 C137 1.5012(11) .
C132 C133 1.3900 .
C133 C134 1.3900 .
C134 C135 1.3900 .
C135 C136 1.3900 .
C141 C142 1.3900 .
C141 C146 1.3900 .
C141 C147 1.5010(11) .
C142 C143 1.3900 .
C143 C144 1.3900 .
C144 C145 1.3900 .
C145 C146 1.3900 .
