#------------------------------------------------------------------------------
#$Date: 2023-07-11 02:22:52 +0200 (Tue 11 de Jul de 2023) $
#$Revision: 285134 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/25/7062584.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_7062584
loop_
_publ_author_name
'Ozturk, Ibrahim I.'
'Turk, Kadriye'
'Grześkiewicz, Anita M.'
'Kubicki, Maciej'
'Banti, Christina N.'
'Hadjikakou, Sotiris K.'
_publ_section_title
;
 Heteroleptic six-coordinate bismuth(iii) complexes with 2-acetylthiophene
 thiosemicarbazones: synthesis, characterization, and biological
 properties
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12779
_journal_page_last               12789
_journal_paper_doi               10.1039/D3NJ01411H
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety
'2(C24 H33 Bi Cl3 N9 S6), 0.5(C H4 O), 0.25[CH4O]'
_chemical_formula_sum            'C48.5 H68 Bi2 Cl6 N18 O0.5 S12'
_chemical_formula_weight         1926.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-05-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-31 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                96.771(2)
_cell_angle_beta                 96.425(2)
_cell_angle_gamma                95.962(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0476(4)
_cell_length_b                   14.9502(4)
_cell_length_c                   18.4873(6)
_cell_measurement_reflns_used    12754
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.9550
_cell_measurement_theta_min      4.2570
_cell_volume                     3804.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.73a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.73a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 16.2413
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  40.00   1.00   12.50    --    0.23  57.00   0.00   78
  2  ω     54.00  84.00   1.00   12.50    --    0.23  57.00   0.00   30
  3  ω     80.00 117.00   1.00   40.00    --   30.40 125.00 120.00   37
  4  ω     78.00 109.00   1.00   40.00    --   30.40 125.00-150.00   31
  5  ω    -24.00  17.00   1.00   12.50    --    0.23 -99.00  60.00   41
  6  ω    -47.00 -22.00   1.00   40.00    --   30.40 125.00   0.00   25
  7  ω    -67.00 115.00   1.00   40.00    --   30.40  19.00 -60.00  182
  8  ω    -25.00  30.00   1.00   40.00    --  -29.93 -99.00  60.00   55
  9  ω    -25.00  30.00   1.00   40.00    --  -29.93 -99.00 -60.00   55
 10  ω    -25.00  28.00   1.00   40.00    --  -29.93 -99.00-180.00   53
 11  ω    -67.00 -35.00   1.00   12.50    --    0.23-178.00  90.00   32
 12  ω   -104.00 -77.00   1.00   12.50    --    0.23-178.00  90.00   27
 13  ω   -118.00 -93.00   1.00   40.00    --  -29.93-125.00  90.00   25
 14  ω   -118.00 -93.00   1.00   40.00    --  -29.93-125.00 150.00   25
 15  ω   -118.00 -93.00   1.00   40.00    --  -29.93-125.00  30.00   25
 16  ω   -116.00 -86.00   1.00   40.00    --  -29.93-125.00   0.00   30
 17  ω   -117.00 -74.00   1.00   40.00    --  -29.93-125.00 -90.00   43
 18  ω   -110.00 -85.00   1.00   40.00    --  -29.93-125.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31133
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.166
_diffrn_reflns_theta_min         3.096
_exptl_absorpt_coefficient_mu    5.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.73a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       plate
_exptl_crystal_F_000             1898
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         15243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0140P)²+4.3107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13218
_reflns_number_total             15243
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01411h2.cif
_cod_data_source_block           ibo_82_lt2
_cod_original_cell_volume        3804.25(19)
_cod_original_formula_sum        'C48.50 H68 Bi2 Cl6 N18 O0.50 S12'
_cod_database_code               7062584
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.781
_shelx_estimated_absorpt_t_min   0.230
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O3R(0.5) H3R(0.5) C4R(0.5) H4RA(0.5) H4RB(0.5) H4RC(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), N8(H8), N10(H10), C22(H22), C23(H23), C24(H24),
 N28(H28), N30(H30), C42(H42), C43(H43), C44(H44), N48(H48), N50(H50), C62(H62),
  C63(H63), C64(H64), N68(H68), N70(H70), C82(H82), C83(H83), C84(H84),
 N88(H88), N90(H90), C102(H102), C103(H103), C104(H104), N108(H108), N110(H110)
3.b Idealised Me refined as rotating group:
 C6'(H6'A,H6'B,H6'C), C11(H11A,H11B,H11C), C26'(H26A,H26B,H26C), C31(H31A,H31B,
 H31C), C46'(H46A,H46B,H46C), C51(H51A,H51B,H51C), C1(H1A,H1B,H1C), C66'(H66A,
 H66B,H66C), C71(H71A,H71B,H71C), C86'(H86A,H86B,H86C), C92(H92A,H92B,H92C),
 C111(H11D,H11E,H11F), C4R(H4RA,H4RB,H4RC)
3.c Idealised tetrahedral OH refined as rotating group:
 O3R(H3R)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 10 electrons were 
found in a volume of 289Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.25[CH4O] per Unit Cell 
which account for 9 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.45475(2) 0.32108(2) 0.25398(2) 0.01236(3) Uani 1 1 d . . . . .
Cl1 Cl 0.32113(5) 0.19198(5) 0.18743(4) 0.02069(16) Uani 1 1 d . . . . .
S1 S 0.64742(7) -0.10293(6) 0.07792(6) 0.0368(2) Uani 1 1 d . . . . .
Cl2 Cl 0.36828(5) 0.45538(5) 0.20609(4) 0.02103(16) Uani 1 1 d . . . . .
C2 C 0.6329(3) -0.2178(2) 0.0734(2) 0.0385(9) Uani 1 1 d . . . . .
H2 H 0.684017 -0.254143 0.068555 0.046 Uiso 1 1 calc R U . . .
Cl3 Cl 0.59507(5) 0.43270(5) 0.34793(4) 0.01669(15) Uani 1 1 d . . . . .
C3 C 0.5418(3) -0.2519(2) 0.0774(2) 0.0350(9) Uani 1 1 d . . . . .
H3 H 0.521779 -0.314972 0.075011 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4774(3) -0.1840(2) 0.08572(18) 0.0289(8) Uani 1 1 d . . . . .
H4 H 0.410753 -0.195983 0.090165 0.035 Uiso 1 1 calc R U . . .
C5 C 0.5268(2) -0.0977(2) 0.08633(18) 0.0239(7) Uani 1 1 d . . . . .
C6 C 0.4876(2) -0.0109(2) 0.09437(18) 0.0225(7) Uani 1 1 d . . . . .
C6' C 0.3835(2) -0.0094(2) 0.1036(2) 0.0345(9) Uani 1 1 d . . . . .
H6'A H 0.377518 0.010813 0.155158 0.052 Uiso 1 1 calc R U . . .
H6'B H 0.349072 -0.070444 0.089254 0.052 Uiso 1 1 calc R U . . .
H6'C H 0.355592 0.032517 0.072616 0.052 Uiso 1 1 calc R U . . .
N7 N 0.54830(19) 0.05964(17) 0.09392(14) 0.0209(6) Uani 1 1 d . . . . .
N8 N 0.51559(19) 0.14347(16) 0.10442(14) 0.0211(6) Uani 1 1 d . . . . .
H8 H 0.455582 0.148216 0.112308 0.025 Uiso 1 1 calc R U . . .
S9 S 0.54110(7) 0.32317(5) 0.12103(5) 0.02714(19) Uani 1 1 d . . . . .
C9 C 0.5776(2) 0.2179(2) 0.10233(17) 0.0221(7) Uani 1 1 d . . . . .
N10 N 0.6631(2) 0.2057(2) 0.08312(16) 0.0311(7) Uani 1 1 d . . . . .
H10 H 0.677949 0.149769 0.076785 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7348(3) 0.2782(3) 0.0717(2) 0.0526(13) Uani 1 1 d . . . . .
H11A H 0.713629 0.302794 0.026486 0.079 Uiso 1 1 calc R U . . .
H11B H 0.796589 0.254342 0.067355 0.079 Uiso 1 1 calc R U . . .
H11C H 0.742498 0.326407 0.113391 0.079 Uiso 1 1 calc R U . . .
C22 C 0.3248(2) 0.84754(19) 0.53161(17) 0.0165(6) Uani 1 1 d . . . . .
H22 H 0.338526 0.889764 0.575105 0.020 Uiso 1 1 calc R U . . .
C23 C 0.2741(2) 0.86469(19) 0.46867(17) 0.0164(6) Uani 1 1 d . . . . .
H23 H 0.247963 0.920051 0.463568 0.020 Uiso 1 1 calc R U . . .
C24 C 0.26441(19) 0.79114(18) 0.41161(17) 0.0145(6) Uani 1 1 d . . . . .
H24 H 0.231472 0.791570 0.363911 0.017 Uiso 1 1 calc R U . . .
C25 C 0.30848(19) 0.71876(18) 0.43347(16) 0.0132(6) Uani 1 1 d . . . . .
C26 C 0.30625(19) 0.62994(19) 0.39158(16) 0.0142(6) Uani 1 1 d . . . . .
C26' C 0.2604(2) 0.6156(2) 0.31324(18) 0.0250(7) Uani 1 1 d . . . . .
H26A H 0.309712 0.605139 0.280710 0.037 Uiso 1 1 calc R U . . .
H26B H 0.230271 0.669507 0.302176 0.037 Uiso 1 1 calc R U . . .
H26C H 0.211122 0.562783 0.305643 0.037 Uiso 1 1 calc R U . . .
N27 N 0.34281(17) 0.56827(15) 0.42544(14) 0.0152(5) Uani 1 1 d . . . . .
N28 N 0.33832(17) 0.48352(15) 0.38503(14) 0.0158(5) Uani 1 1 d . . . . .
H28 H 0.320976 0.475596 0.337267 0.019 Uiso 1 1 calc R U . . .
S29 S 0.34836(5) 0.30634(5) 0.37104(4) 0.01710(16) Uani 1 1 d . . . . .
C29 C 0.36113(19) 0.41342(19) 0.42059(17) 0.0144(6) Uani 1 1 d . . . . .
N30 N 0.38662(17) 0.42757(16) 0.49146(14) 0.0156(5) Uani 1 1 d . . . . .
H30 H 0.388313 0.483163 0.513773 0.019 Uiso 1 1 calc R U . . .
C31 C 0.4125(2) 0.35745(19) 0.53632(17) 0.0176(6) Uani 1 1 d . . . . .
H31A H 0.455026 0.319535 0.511382 0.026 Uiso 1 1 calc R U . . .
H31B H 0.353925 0.319711 0.543583 0.026 Uiso 1 1 calc R U . . .
H31C H 0.446041 0.386093 0.584080 0.026 Uiso 1 1 calc R U . . .
S41 S 1.01402(5) 0.25390(5) 0.26969(5) 0.02326(18) Uani 1 1 d . . . . .
C42 C 1.1186(2) 0.3048(2) 0.24675(19) 0.0250(7) Uani 1 1 d . . . . .
H42 H 1.177359 0.278400 0.248911 0.030 Uiso 1 1 calc R U . . .
C43 C 1.1088(2) 0.3873(2) 0.22505(18) 0.0218(7) Uani 1 1 d . . . . .
H43 H 1.159728 0.425029 0.210139 0.026 Uiso 1 1 calc R U . . .
C44 C 1.0145(2) 0.41075(19) 0.22713(17) 0.0158(6) Uani 1 1 d . . . . .
H44 H 0.994864 0.466050 0.213665 0.019 Uiso 1 1 calc R U . . .
C45 C 0.95352(19) 0.34448(19) 0.25091(16) 0.0143(6) Uani 1 1 d . . . . .
C46 C 0.85118(19) 0.34333(18) 0.25868(16) 0.0130(6) Uani 1 1 d . . . . .
C46' C 0.8044(2) 0.42777(18) 0.25127(17) 0.0174(7) Uani 1 1 d . . . . .
H46A H 0.736083 0.411463 0.232142 0.026 Uiso 1 1 calc R U . . .
H46B H 0.836455 0.462717 0.217358 0.026 Uiso 1 1 calc R U . . .
H46C H 0.809986 0.464444 0.299447 0.026 Uiso 1 1 calc R U . . .
N47 N 0.80896(16) 0.26676(16) 0.27133(14) 0.0147(5) Uani 1 1 d . . . . .
N48 N 0.71223(16) 0.26279(15) 0.28106(14) 0.0142(5) Uani 1 1 d . . . . .
H48 H 0.683428 0.312157 0.287396 0.017 Uiso 1 1 calc R U . . .
S49 S 0.54568(5) 0.16622(5) 0.29451(4) 0.01598(15) Uani 1 1 d . . . . .
C49 C 0.66436(19) 0.17946(18) 0.28035(16) 0.0130(6) Uani 1 1 d . . . . .
N50 N 0.71195(16) 0.10851(15) 0.26809(14) 0.0150(5) Uani 1 1 d . . . . .
H50 H 0.772359 0.118971 0.259873 0.018 Uiso 1 1 calc R U . . .
C51 C 0.6723(2) 0.01465(18) 0.26712(18) 0.0196(7) Uani 1 1 d . . . . .
H51A H 0.613415 0.001107 0.231995 0.029 Uiso 1 1 calc R U . . .
H51B H 0.656946 0.004914 0.316231 0.029 Uiso 1 1 calc R U . . .
H51C H 0.719697 -0.025389 0.252478 0.029 Uiso 1 1 calc R U . . .
S108 S 0.36123(5) 0.74163(5) 0.52375(4) 0.01476(15) Uani 1 1 d . . . . .
C1 C 0.8812(2) 0.69807(19) 0.52103(17) 0.0193(7) Uani 1 1 d . . . . .
H1A H 0.839664 0.743136 0.506153 0.029 Uiso 1 1 calc R U . . .
H1B H 0.948605 0.720016 0.517658 0.029 Uiso 1 1 calc R U . . .
H1C H 0.874148 0.688374 0.571759 0.029 Uiso 1 1 calc R U . . .
Bi2 Bi 0.96191(2) 0.81943(2) 0.25553(2) 0.01310(3) Uani 1 1 d . . . . .
Cl4 Cl 1.00144(5) 0.83892(5) 0.40113(4) 0.02078(16) Uani 1 1 d . . . . .
Cl5 Cl 1.14788(5) 0.85246(5) 0.23159(4) 0.02205(16) Uani 1 1 d . . . . .
Cl6 Cl 0.97602(6) 0.64575(5) 0.23989(4) 0.02135(16) Uani 1 1 d . . . . .
S61 S 1.12017(6) 0.49354(5) -0.06979(5) 0.02133(17) Uani 1 1 d . . . . .
C62 C 1.2090(2) 0.4271(2) -0.0880(2) 0.0298(8) Uani 1 1 d . . . . .
H62 H 1.206460 0.385656 -0.131424 0.036 Uiso 1 1 calc R U . . .
C63 C 1.2831(3) 0.4407(2) -0.0332(2) 0.0336(9) Uani 1 1 d . . . . .
H63 H 1.338892 0.409864 -0.033907 0.040 Uiso 1 1 calc R U . . .
C64 C 1.2689(2) 0.5055(2) 0.0252(2) 0.0281(8) Uani 1 1 d . . . . .
H64 H 1.314204 0.522691 0.067974 0.034 Uiso 1 1 calc R U . . .
C65 C 1.1836(2) 0.5411(2) 0.01408(17) 0.0192(7) Uani 1 1 d . . . . .
C66 C 1.1471(2) 0.6120(2) 0.06004(17) 0.0199(7) Uani 1 1 d . . . . .
C66' C 1.1964(3) 0.6398(3) 0.13662(19) 0.0345(9) Uani 1 1 d . . . . .
H66A H 1.148710 0.635929 0.171336 0.052 Uiso 1 1 calc R U . . .
H66B H 1.227467 0.702348 0.141184 0.052 Uiso 1 1 calc R U . . .
H66C H 1.245202 0.599377 0.147493 0.052 Uiso 1 1 calc R U . . .
N67 N 1.07371(18) 0.64640(16) 0.03162(14) 0.0187(6) Uani 1 1 d . . . . .
N68 N 1.03852(18) 0.71339(17) 0.07525(14) 0.0200(6) Uani 1 1 d . . . . .
H68 H 1.068056 0.734254 0.119451 0.024 Uiso 1 1 calc R U . . .
S69 S 0.90863(6) 0.82741(6) 0.10087(5) 0.02728(19) Uani 1 1 d . . . . .
C69 C 0.9576(2) 0.7462(2) 0.04855(18) 0.0210(7) Uani 1 1 d . . . . .
N70 N 0.9197(2) 0.7137(2) -0.01897(15) 0.0305(7) Uani 1 1 d . . . . .
H70 H 0.949141 0.672368 -0.042643 0.037 Uiso 1 1 calc R U . . .
C71 C 0.8330(3) 0.7401(3) -0.0580(2) 0.0467(11) Uani 1 1 d . . . . .
H71A H 0.790680 0.761243 -0.022547 0.070 Uiso 1 1 calc R U . . .
H71B H 0.798911 0.687774 -0.091197 0.070 Uiso 1 1 calc R U . . .
H71C H 0.851115 0.789022 -0.086557 0.070 Uiso 1 1 calc R U . . .
S81 S 1.28252(5) 1.12122(5) 0.55291(5) 0.01926(16) Uani 1 1 d . . . . .
C82 C 1.3945(2) 1.1386(2) 0.60316(19) 0.0216(7) Uani 1 1 d . . . . .
H82 H 1.405625 1.156073 0.654781 0.026 Uiso 1 1 calc R U . . .
C83 C 1.4655(2) 1.1246(2) 0.56049(19) 0.0235(7) Uani 1 1 d . . . . .
H83 H 1.532040 1.131026 0.579101 0.028 Uiso 1 1 calc R U . . .
C84 C 1.4301(2) 1.09924(19) 0.48532(19) 0.0211(7) Uani 1 1 d . . . . .
H84 H 1.470046 1.086487 0.448130 0.025 Uiso 1 1 calc R U . . .
C85 C 1.3314(2) 1.09516(19) 0.47214(17) 0.0167(6) Uani 1 1 d . . . . .
C86 C 1.2697(2) 1.07044(18) 0.40246(18) 0.0169(6) Uani 1 1 d . . . . .
C86' C 1.3131(2) 1.0430(2) 0.33412(19) 0.0262(8) Uani 1 1 d . . . . .
H86A H 1.291180 1.079051 0.295870 0.039 Uiso 1 1 calc R U . . .
H86B H 1.292921 0.978514 0.317228 0.039 Uiso 1 1 calc R U . . .
H86C H 1.383591 1.053553 0.344497 0.039 Uiso 1 1 calc R U . . .
N87 N 1.17824(17) 1.07167(15) 0.40541(14) 0.0167(5) Uani 1 1 d . . . . .
N88 N 1.11717(17) 1.04510(16) 0.34063(14) 0.0177(5) Uani 1 1 d . . . . .
H88 H 1.139991 1.027160 0.299603 0.021 Uiso 1 1 calc R U . . .
S89 S 0.94483(5) 1.01133(5) 0.26269(4) 0.01810(16) Uani 1 1 d . . . . .
C89 C 1.0221(2) 1.04748(18) 0.34214(17) 0.0148(6) Uani 1 1 d . . . . .
N90 N 0.99330(17) 1.08054(16) 0.40340(14) 0.0183(6) Uani 1 1 d . . . . .
H90 H 1.037687 1.098533 0.441276 0.022 Uiso 1 1 calc R U . . .
C92 C 0.8938(2) 1.0900(3) 0.4140(2) 0.0325(9) Uani 1 1 d . . . . .
H92A H 0.889508 1.106086 0.466380 0.049 Uiso 1 1 calc R U . . .
H92B H 0.853458 1.032441 0.395986 0.049 Uiso 1 1 calc R U . . .
H92C H 0.871179 1.137753 0.386775 0.049 Uiso 1 1 calc R U . . .
S101 S 0.83953(5) 0.42241(5) 0.44735(4) 0.01873(16) Uani 1 1 d . . . . .
C102 C 0.8863(2) 0.3670(2) 0.51627(18) 0.0201(7) Uani 1 1 d . . . . .
H102 H 0.887224 0.303152 0.511913 0.024 Uiso 1 1 calc R U . . .
C103 C 0.9220(2) 0.4247(2) 0.57819(19) 0.0226(7) Uani 1 1 d . . . . .
H103 H 0.950406 0.405364 0.621925 0.027 Uiso 1 1 calc R U . . .
C104 C 0.91238(19) 0.5165(2) 0.57037(17) 0.0164(6) Uani 1 1 d . . . . .
H104 H 0.933661 0.565653 0.608123 0.020 Uiso 1 1 calc R U . . .
C105 C 0.86836(19) 0.52656(19) 0.50140(17) 0.0142(6) Uani 1 1 d . . . . .
C106 C 0.8528(2) 0.61070(19) 0.47154(17) 0.0149(6) Uani 1 1 d . . . . .
N107 N 0.81614(16) 0.60298(15) 0.40343(14) 0.0143(5) Uani 1 1 d . . . . .
N108 N 0.81228(17) 0.68381(15) 0.37328(13) 0.0141(5) Uani 1 1 d . . . . .
H108 H 0.847771 0.733797 0.394893 0.017 Uiso 1 1 calc R U . . .
S109 S 0.76164(5) 0.77872(5) 0.26523(4) 0.01832(16) Uani 1 1 d . . . . .
C109 C 0.7538(2) 0.68448(19) 0.31088(16) 0.0146(6) Uani 1 1 d . . . . .
N110 N 0.68882(17) 0.61376(16) 0.28854(14) 0.0166(5) Uani 1 1 d . . . . .
H110 H 0.689070 0.568371 0.314817 0.020 Uiso 1 1 calc R U . . .
C111 C 0.6167(2) 0.6039(2) 0.22438(18) 0.0257(8) Uani 1 1 d . . . . .
H11D H 0.552397 0.590307 0.239071 0.039 Uiso 1 1 calc R U . . .
H11E H 0.629298 0.554222 0.188478 0.039 Uiso 1 1 calc R U . . .
H11F H 0.619752 0.660435 0.202343 0.039 Uiso 1 1 calc R U . . .
O3R O 0.7950(3) 0.0925(4) 0.0324(3) 0.0380(13) Uani 0.5 1 d . . P A 1
H3R H 0.817691 0.084144 -0.007730 0.057 Uiso 0.5 1 calc R U P A 1
C4R C 0.8658(7) 0.0940(6) 0.0883(5) 0.057(3) Uani 0.5 1 d . . P A 1
H4RA H 0.928282 0.095827 0.069245 0.085 Uiso 0.5 1 calc R U P A 1
H4RB H 0.855084 0.039319 0.112171 0.085 Uiso 0.5 1 calc R U P A 1
H4RC H 0.865555 0.147837 0.123972 0.085 Uiso 0.5 1 calc R U P A 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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cl1 Bi1 Cl2 95.13(2) . . ?
Cl1 Bi1 Cl3 167.44(2) . . ?
Cl1 Bi1 S9 89.76(2) . . ?
Cl1 Bi1 S29 82.67(2) . . ?
Cl1 Bi1 S49 81.53(2) . . ?
Cl2 Bi1 Cl3 94.65(2) . . ?
Cl2 Bi1 S9 83.26(2) . . ?
Cl2 Bi1 S29 95.07(2) . . ?
Cl2 Bi1 S49 175.36(2) . . ?
Cl3 Bi1 S9 99.21(2) . . ?
Cl3 Bi1 S29 88.64(2) . . ?
Cl3 Bi1 S49 89.12(2) . . ?
S9 Bi1 S49 93.47(2) . . ?
S29 Bi1 S9 172.08(2) . . ?
S29 Bi1 S49 87.73(2) . . ?
C2 S1 C5 91.61(18) . . ?
S1 C2 H2 123.5 . . ?
C3 C2 S1 113.0(3) . . ?
C3 C2 H2 123.5 . . ?
C2 C3 H3 123.2 . . ?
C2 C3 C4 113.6(3) . . ?
C4 C3 H3 123.2 . . ?
C3 C4 H4 124.8 . . ?
C5 C4 C3 110.4(3) . . ?
C5 C4 H4 124.8 . . ?
C4 C5 S1 111.4(3) . . ?
C4 C5 C6 127.5(3) . . ?
C6 C5 S1 121.1(2) . . ?
C5 C6 C6' 119.3(3) . . ?
N7 C6 C5 115.6(3) . . ?
N7 C6 C6' 125.1(3) . . ?
C6 C6' H6'A 109.5 . . ?
C6 C6' H6'B 109.5 . . ?
C6 C6' H6'C 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C6 N7 N8 117.7(3) . . ?
N7 N8 H8 120.7 . . ?
C9 N8 N7 118.5(3) . . ?
C9 N8 H8 120.7 . . ?
C9 S9 Bi1 106.00(11) . . ?
N8 C9 S9 119.5(2) . . ?
N10 C9 N8 117.5(3) . . ?
N10 C9 S9 123.0(2) . . ?
C9 N10 H10 117.8 . . ?
C9 N10 C11 124.4(3) . . ?
C11 N10 H10 117.8 . . ?
N10 C11 H11A 109.5 . . ?
N10 C11 H11B 109.5 . . ?
N10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C23 C22 H22 123.7 . . ?
C23 C22 S108 112.5(2) . . ?
S108 C22 H22 123.7 . . ?
C22 C23 H23 123.6 . . ?
C22 C23 C24 112.7(3) . . ?
C24 C23 H23 123.6 . . ?
C23 C24 H24 124.0 . . ?
C25 C24 C23 112.0(3) . . ?
C25 C24 H24 124.0 . . ?
C24 C25 C26 127.0(3) . . ?
C24 C25 S108 111.4(2) . . ?
C26 C25 S108 121.3(2) . . ?
C25 C26 C26' 118.2(3) . . ?
N27 C26 C25 117.0(3) . . ?
N27 C26 C26' 124.7(3) . . ?
C26 C26' H26A 109.5 . . ?
C26 C26' H26B 109.5 . . ?
C26 C26' H26C 109.5 . . ?
H26A C26' H26B 109.5 . . ?
H26A C26' H26C 109.5 . . ?
H26B C26' H26C 109.5 . . ?
C26 N27 N28 116.2(2) . . ?
N27 N28 H28 120.8 . . ?
C29 N28 N27 118.4(3) . . ?
C29 N28 H28 120.8 . . ?
C29 S29 Bi1 106.16(10) . . ?
N28 C29 S29 118.4(2) . . ?
N30 C29 N28 119.2(3) . . ?
N30 C29 S29 122.3(2) . . ?
C29 N30 H30 117.7 . . ?
C29 N30 C31 124.5(2) . . ?
C31 N30 H30 117.7 . . ?
N30 C31 H31A 109.5 . . ?
N30 C31 H31B 109.5 . . ?
N30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C42 S41 C45 91.84(15) . . ?
S41 C42 H42 123.7 . . ?
C43 C42 S41 112.5(2) . . ?
C43 C42 H42 123.7 . . ?
C42 C43 H43 123.8 . . ?
C42 C43 C44 112.3(3) . . ?
C44 C43 H43 123.8 . . ?
C43 C44 H44 123.6 . . ?
C45 C44 C43 112.8(3) . . ?
C45 C44 H44 123.6 . . ?
C44 C45 S41 110.5(2) . . ?
C44 C45 C46 128.7(3) . . ?
C46 C45 S41 120.7(2) . . ?
C45 C46 C46' 119.0(2) . . ?
N47 C46 C45 115.1(2) . . ?
N47 C46 C46' 125.9(2) . . ?
C46 C46' H46A 109.5 . . ?
C46 C46' H46B 109.5 . . ?
C46 C46' H46C 109.5 . . ?
H46A C46' H46B 109.5 . . ?
H46A C46' H46C 109.5 . . ?
H46B C46' H46C 109.5 . . ?
C46 N47 N48 117.4(2) . . ?
N47 N48 H48 121.6 . . ?
C49 N48 N47 116.8(2) . . ?
C49 N48 H48 121.6 . . ?
C49 S49 Bi1 109.58(10) . . ?
N48 C49 S49 121.0(2) . . ?
N50 C49 N48 117.9(2) . . ?
N50 C49 S49 121.1(2) . . ?
C49 N50 H50 117.5 . . ?
C49 N50 C51 125.1(2) . . ?
C51 N50 H50 117.5 . . ?
N50 C51 H51A 109.5 . . ?
N50 C51 H51B 109.5 . . ?
N50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C22 S108 C25 91.31(14) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C106 C1 H1A 109.5 . . ?
C106 C1 H1B 109.5 . . ?
C106 C1 H1C 109.5 . . ?
Cl4 Bi2 Cl5 94.83(2) . . ?
Cl4 Bi2 S69 170.62(2) . . ?
Cl4 Bi2 S89 89.63(2) . . ?
Cl4 Bi2 S109 90.86(2) . . ?
Cl5 Bi2 S69 87.46(2) . . ?
Cl5 Bi2 S89 89.58(2) . . ?
Cl5 Bi2 S109 174.20(2) . . ?
Cl6 Bi2 Cl4 94.04(2) . . ?
Cl6 Bi2 Cl5 89.73(2) . . ?
Cl6 Bi2 S69 95.07(2) . . ?
Cl6 Bi2 S89 176.31(2) . . ?
Cl6 Bi2 S109 88.74(2) . . ?
S89 Bi2 S69 81.27(2) . . ?
S109 Bi2 S69 87.11(2) . . ?
S109 Bi2 S89 91.60(2) . . ?
C62 S61 C65 91.73(16) . . ?
S61 C62 H62 124.0 . . ?
C63 C62 S61 111.9(3) . . ?
C63 C62 H62 124.0 . . ?
C62 C63 H63 123.6 . . ?
C62 C63 C64 112.8(3) . . ?
C64 C63 H63 123.6 . . ?
C63 C64 H64 123.3 . . ?
C65 C64 C63 113.3(3) . . ?
C65 C64 H64 123.3 . . ?
C64 C65 S61 110.2(2) . . ?
C64 C65 C66 128.7(3) . . ?
C66 C65 S61 121.0(2) . . ?
C65 C66 C66' 118.4(3) . . ?
N67 C66 C65 117.1(3) . . ?
N67 C66 C66' 124.6(3) . . ?
C66 C66' H66A 109.5 . . ?
C66 C66' H66B 109.5 . . ?
C66 C66' H66C 109.5 . . ?
H66A C66' H66B 109.5 . . ?
H66A C66' H66C 109.5 . . ?
H66B C66' H66C 109.5 . . ?
C66 N67 N68 117.2(3) . . ?
N67 N68 H68 120.8 . . ?
C69 N68 N67 118.4(3) . . ?
C69 N68 H68 120.8 . . ?
C69 S69 Bi2 110.65(11) . . ?
N68 C69 S69 120.7(2) . . ?
N70 C69 N68 117.1(3) . . ?
N70 C69 S69 122.3(2) . . ?
C69 N70 H70 117.1 . . ?
C69 N70 C71 125.7(3) . . ?
C71 N70 H70 117.1 . . ?
N70 C71 H71A 109.5 . . ?
N70 C71 H71B 109.5 . . ?
N70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C82 S81 C85 91.62(16) . . ?
S81 C82 H82 124.0 . . ?
C83 C82 S81 112.0(3) . . ?
C83 C82 H82 124.0 . . ?
C82 C83 H83 123.5 . . ?
C82 C83 C84 112.9(3) . . ?
C84 C83 H83 123.5 . . ?
C83 C84 H84 123.7 . . ?
C85 C84 C83 112.5(3) . . ?
C85 C84 H84 123.7 . . ?
C84 C85 S81 110.9(2) . . ?
C84 C85 C86 128.1(3) . . ?
C86 C85 S81 120.9(2) . . ?
C85 C86 C86' 119.9(3) . . ?
N87 C86 C85 115.6(3) . . ?
N87 C86 C86' 124.5(3) . . ?
C86 C86' H86A 109.5 . . ?
C86 C86' H86B 109.5 . . ?
C86 C86' H86C 109.5 . . ?
H86A C86' H86B 109.5 . . ?
H86A C86' H86C 109.5 . . ?
H86B C86' H86C 109.5 . . ?
C86 N87 N88 117.1(3) . . ?
N87 N88 H88 120.9 . . ?
C89 N88 N87 118.1(3) . . ?
C89 N88 H88 120.9 . . ?
C89 S89 Bi2 98.00(9) . . ?
N88 C89 S89 118.7(2) . . ?
N90 C89 N88 118.0(3) . . ?
N90 C89 S89 123.2(2) . . ?
C89 N90 H90 117.4 . . ?
C89 N90 C92 125.1(3) . . ?
C92 N90 H90 117.4 . . ?
N90 C92 H92A 109.5 . . ?
N90 C92 H92B 109.5 . . ?
N90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C102 S101 C105 91.73(15) . . ?
S101 C102 H102 123.8 . . ?
C103 C102 S101 112.4(2) . . ?
C103 C102 H102 123.8 . . ?
C102 C103 H103 123.6 . . ?
C102 C103 C104 112.7(3) . . ?
C104 C103 H103 123.6 . . ?
C103 C104 H104 123.9 . . ?
C105 C104 C103 112.3(3) . . ?
C105 C104 H104 123.9 . . ?
C104 C105 S101 110.9(2) . . ?
C104 C105 C106 127.9(3) . . ?
C106 C105 S101 121.1(2) . . ?
C105 C106 C1 118.0(3) . . ?
N107 C106 C1 125.4(3) . . ?
N107 C106 C105 116.6(3) . . ?
C106 N107 N108 115.9(2) . . ?
N107 N108 H108 120.4 . . ?
C109 N108 N107 119.1(2) . . ?
C109 N108 H108 120.4 . . ?
C109 S109 Bi2 104.85(10) . . ?
N108 C109 S109 119.7(2) . . ?
N110 C109 N108 117.9(2) . . ?
N110 C109 S109 122.3(2) . . ?
C109 N110 H110 117.0 . . ?
C109 N110 C111 125.9(2) . . ?
C111 N110 H110 117.0 . . ?
N110 C111 H11D 109.5 . . ?
N110 C111 H11E 109.5 . . ?
N110 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C4R O3R H3R 109.5 . . ?
O3R C4R H4RA 109.5 . . ?
O3R C4R H4RB 109.5 . . ?
O3R C4R H4RC 109.5 . . ?
H4RA C4R H4RB 109.5 . . ?
H4RA C4R H4RC 109.5 . . ?
H4RB C4R H4RC 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 Cl1 2.6330(7) . ?
Bi1 Cl2 2.6412(7) . ?
Bi1 Cl3 2.7485(7) . ?
Bi1 S9 2.8620(9) . ?
Bi1 S29 2.7810(8) . ?
Bi1 S49 2.8918(7) . ?
S1 C2 1.700(4) . ?
S1 C5 1.728(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.341(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.434(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(4) . ?
C5 C6 1.459(4) . ?
C6 C6' 1.494(4) . ?
C6 N7 1.287(4) . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
N7 N8 1.379(3) . ?
N8 H8 0.8800 . ?
N8 C9 1.347(4) . ?
S9 C9 1.713(3) . ?
C9 N10 1.315(4) . ?
N10 H10 0.8800 . ?
N10 C11 1.452(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.360(4) . ?
C22 S108 1.709(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.415(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(4) . ?
C25 C26 1.452(4) . ?
C25 S108 1.729(3) . ?
C26 C26' 1.499(4) . ?
C26 N27 1.292(4) . ?
C26' H26A 0.9800 . ?
C26' H26B 0.9800 . ?
C26' H26C 0.9800 . ?
N27 N28 1.385(3) . ?
N28 H28 0.8800 . ?
N28 C29 1.348(4) . ?
S29 C29 1.730(3) . ?
C29 N30 1.305(4) . ?
N30 H30 0.8800 . ?
N30 C31 1.461(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
S41 C42 1.704(3) . ?
S41 C45 1.721(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.357(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.408(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(4) . ?
C45 C46 1.459(4) . ?
C46 C46' 1.496(4) . ?
C46 N47 1.292(3) . ?
C46' H46A 0.9800 . ?
C46' H46B 0.9800 . ?
C46' H46C 0.9800 . ?
N47 N48 1.387(3) . ?
N48 H48 0.8800 . ?
N48 C49 1.351(3) . ?
S49 C49 1.711(3) . ?
C49 N50 1.322(3) . ?
N50 H50 0.8800 . ?
N50 C51 1.452(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C106 1.494(4) . ?
Bi2 Cl4 2.6619(8) . ?
Bi2 Cl5 2.7032(7) . ?
Bi2 Cl6 2.6091(7) . ?
Bi2 S69 2.8931(9) . ?
Bi2 S89 2.8926(7) . ?
Bi2 S109 2.8460(7) . ?
S61 C62 1.711(3) . ?
S61 C65 1.733(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.350(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.408(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.366(4) . ?
C65 C66 1.451(4) . ?
C66 C66' 1.496(4) . ?
C66 N67 1.287(4) . ?
C66' H66A 0.9800 . ?
C66' H66B 0.9800 . ?
C66' H66C 0.9800 . ?
N67 N68 1.378(3) . ?
N68 H68 0.8800 . ?
N68 C69 1.350(4) . ?
S69 C69 1.711(3) . ?
C69 N70 1.317(4) . ?
N70 H70 0.8800 . ?
N70 C71 1.460(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
S81 C82 1.714(3) . ?
S81 C85 1.732(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.357(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.416(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.374(4) . ?
C85 C86 1.455(4) . ?
C86 C86' 1.496(4) . ?
C86 N87 1.294(4) . ?
C86' H86A 0.9800 . ?
C86' H86B 0.9800 . ?
C86' H86C 0.9800 . ?
N87 N88 1.384(3) . ?
N88 H88 0.8800 . ?
N88 C89 1.343(4) . ?
S89 C89 1.721(3) . ?
C89 N90 1.305(4) . ?
N90 H90 0.8800 . ?
N90 C92 1.452(4) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
S101 C102 1.708(3) . ?
S101 C105 1.732(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.362(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.417(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.385(4) . ?
C105 C106 1.459(4) . ?
C106 N107 1.293(4) . ?
N107 N108 1.393(3) . ?
N108 H108 0.8800 . ?
N108 C109 1.341(4) . ?
S109 C109 1.726(3) . ?
C109 N110 1.317(3) . ?
N110 H110 0.8800 . ?
N110 C111 1.454(4) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
O3R H3R 0.8400 . ?
O3R C4R 1.348(9) . ?
C4R H4RA 0.9800 . ?
C4R H4RB 0.9800 . ?
C4R H4RC 0.9800 . ?
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
Bi1 S9 C9 N8 48.6(3) . . . . ?
Bi1 S9 C9 N10 -133.9(3) . . . . ?
Bi1 S29 C29 N28 54.7(2) . . . . ?
Bi1 S29 C29 N30 -129.3(2) . . . . ?
Bi1 S49 C49 N48 25.1(3) . . . . ?
Bi1 S49 C49 N50 -154.7(2) . . . . ?
S1 C2 C3 C4 -0.9(4) . . . . ?
S1 C5 C6 C6' -178.2(3) . . . . ?
S1 C5 C6 N7 0.7(4) . . . . ?
C2 S1 C5 C4 0.1(3) . . . . ?
C2 S1 C5 C6 179.0(3) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 S1 -0.6(4) . . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
C4 C5 C6 C6' 0.4(5) . . . . ?
C4 C5 C6 N7 179.3(3) . . . . ?
C5 S1 C2 C3 0.4(3) . . . . ?
C5 C6 N7 N8 -177.4(3) . . . . ?
C6 N7 N8 C9 -178.4(3) . . . . ?
C6' C6 N7 N8 1.5(5) . . . . ?
N7 N8 C9 S9 -175.8(2) . . . . ?
N7 N8 C9 N10 6.6(4) . . . . ?
N8 C9 N10 C11 174.1(3) . . . . ?
S9 C9 N10 C11 -3.4(5) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C22 S108 C25 0.5(2) . . . . ?
C23 C24 C25 C26 174.6(3) . . . . ?
C23 C24 C25 S108 0.0(3) . . . . ?
C24 C25 C26 C26' 6.7(4) . . . . ?
C24 C25 C26 N27 -172.0(3) . . . . ?
C24 C25 S108 C22 -0.3(2) . . . . ?
C25 C26 N27 N28 178.8(2) . . . . ?
C26 C25 S108 C22 -175.2(2) . . . . ?
C26 N27 N28 C29 -169.6(2) . . . . ?
C26' C26 N27 N28 0.1(4) . . . . ?
N27 N28 C29 S29 176.08(19) . . . . ?
N27 N28 C29 N30 0.0(4) . . . . ?
N28 C29 N30 C31 179.7(2) . . . . ?
S29 C29 N30 C31 3.7(4) . . . . ?
S41 C42 C43 C44 0.2(4) . . . . ?
S41 C45 C46 C46' 172.2(2) . . . . ?
S41 C45 C46 N47 -8.1(4) . . . . ?
C42 S41 C45 C44 0.5(2) . . . . ?
C42 S41 C45 C46 178.8(3) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C43 C44 C45 S41 -0.4(3) . . . . ?
C43 C44 C45 C46 -178.5(3) . . . . ?
C44 C45 C46 C46' -9.9(5) . . . . ?
C44 C45 C46 N47 169.8(3) . . . . ?
C45 S41 C42 C43 -0.4(3) . . . . ?
C45 C46 N47 N48 178.4(2) . . . . ?
C46 N47 N48 C49 167.9(3) . . . . ?
C46' C46 N47 N48 -2.0(4) . . . . ?
N47 N48 C49 S49 178.0(2) . . . . ?
N47 N48 C49 N50 -2.2(4) . . . . ?
N48 C49 N50 C51 178.5(3) . . . . ?
S49 C49 N50 C51 -1.7(4) . . . . ?
S108 C22 C23 C24 -0.6(3) . . . . ?
S108 C25 C26 C26' -179.2(2) . . . . ?
S108 C25 C26 N27 2.0(4) . . . . ?
C1 C106 N107 N108 6.5(4) . . . . ?
Bi2 S69 C69 N68 -25.3(3) . . . . ?
Bi2 S69 C69 N70 155.4(2) . . . . ?
Bi2 S89 C89 N88 71.1(2) . . . . ?
Bi2 S89 C89 N90 -111.7(2) . . . . ?
Bi2 S109 C109 N108 48.9(2) . . . . ?
Bi2 S109 C109 N110 -134.3(2) . . . . ?
S61 C62 C63 C64 0.2(4) . . . . ?
S61 C65 C66 C66' 170.3(3) . . . . ?
S61 C65 C66 N67 -9.5(4) . . . . ?
C62 S61 C65 C64 0.1(3) . . . . ?
C62 S61 C65 C66 177.1(3) . . . . ?
C62 C63 C64 C65 -0.2(5) . . . . ?
C63 C64 C65 S61 0.1(4) . . . . ?
C63 C64 C65 C66 -176.6(3) . . . . ?
C64 C65 C66 C66' -13.3(5) . . . . ?
C64 C65 C66 N67 166.9(3) . . . . ?
C65 S61 C62 C63 -0.2(3) . . . . ?
C65 C66 N67 N68 179.7(2) . . . . ?
C66 N67 N68 C69 -175.5(3) . . . . ?
C66' C66 N67 N68 -0.1(4) . . . . ?
N67 N68 C69 S69 178.4(2) . . . . ?
N67 N68 C69 N70 -2.3(4) . . . . ?
N68 C69 N70 C71 -179.8(3) . . . . ?
S69 C69 N70 C71 -0.5(5) . . . . ?
S81 C82 C83 C84 0.1(3) . . . . ?
S81 C85 C86 C86' -176.5(2) . . . . ?
S81 C85 C86 N87 1.6(4) . . . . ?
C82 S81 C85 C84 0.7(2) . . . . ?
C82 S81 C85 C86 179.1(2) . . . . ?
C82 C83 C84 C85 0.4(4) . . . . ?
C83 C84 C85 S81 -0.8(3) . . . . ?
C83 C84 C85 C86 -179.0(3) . . . . ?
C84 C85 C86 C86' 1.6(4) . . . . ?
C84 C85 C86 N87 179.7(3) . . . . ?
C85 S81 C82 C83 -0.5(2) . . . . ?
C85 C86 N87 N88 -177.5(2) . . . . ?
C86 N87 N88 C89 -178.8(3) . . . . ?
C86' C86 N87 N88 0.4(4) . . . . ?
N87 N88 C89 S89 -178.01(18) . . . . ?
N87 N88 C89 N90 4.6(4) . . . . ?
N88 C89 N90 C92 178.5(3) . . . . ?
S89 C89 N90 C92 1.3(4) . . . . ?
S101 C102 C103 C104 -0.4(3) . . . . ?
S101 C105 C106 C1 -178.8(2) . . . . ?
S101 C105 C106 N107 0.4(4) . . . . ?
C102 S101 C105 C104 -0.2(2) . . . . ?
C102 S101 C105 C106 175.3(2) . . . . ?
C102 C103 C104 C105 0.2(4) . . . . ?
C103 C104 C105 S101 0.0(3) . . . . ?
C103 C104 C105 C106 -175.0(3) . . . . ?
C104 C105 C106 C1 -4.1(4) . . . . ?
C104 C105 C106 N107 175.1(3) . . . . ?
C105 S101 C102 C103 0.3(2) . . . . ?
C105 C106 N107 N108 -172.7(2) . . . . ?
C106 N107 N108 C109 -162.6(3) . . . . ?
N107 N108 C109 S109 -170.0(2) . . . . ?
N107 N108 C109 N110 13.1(4) . . . . ?
N108 C109 N110 C111 177.2(3) . . . . ?
S109 C109 N110 C111 0.3(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 106.4 10.0 '0.5 methanol'
2 0.500 0.500 0.000 182.8 0.0 ?
