#------------------------------------------------------------------------------
#$Date: 2023-07-11 03:22:52 +0300 (Tue, 11 Jul 2023) $
#$Revision: 285134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/25/7062583.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_7062583
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         'C28 H36 Bi2 Br6 N12 S8'
_chemical_formula_sum            'C28 H36 Bi2 Br6 N12 S8'
_chemical_formula_weight         1694.59
_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
_atom_sites_solution_primary     iterative
_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                96.698(6)
_cell_angle_beta                 114.671(7)
_cell_angle_gamma                100.972(6)
_cell_formula_units_Z            1
_cell_length_a                   10.3573(7)
_cell_length_b                   11.2631(8)
_cell_length_c                   11.6777(8)
_cell_measurement_reflns_used    4017
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.2350
_cell_measurement_theta_min      3.5500
_cell_volume                     1185.57(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  38.00   1.00    9.50    --   16.56 -57.00 -90.00   90
  2  ω    -44.00  41.00   1.00    9.50    --   16.56 -37.00   0.00   85
  3  ω    -49.00  21.00   1.00    9.50    --   16.56 -57.00 150.00   70
  4  ω     -5.00  26.00   1.00    9.50    --   16.56  57.00  60.00   31
  5  ω    -39.00  12.00   1.00    9.50    --  -17.42 -77.00-180.00   51
  6  ω    -39.00   8.00   1.00    9.50    --  -17.42 -77.00  60.00   47
;
_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  0.0238
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8697
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.585
_diffrn_reflns_theta_min         3.294
_exptl_absorpt_coefficient_mu    12.858
_exptl_absorpt_correction_T_max  0.258
_exptl_absorpt_correction_T_min  0.082
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    2.373
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.675
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.303
_refine_diff_density_max         1.289
_refine_diff_density_min         -1.961
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4968
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0217P)²+0.6544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4731
_reflns_number_total             4968
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01411h2.cif
_cod_data_source_block           ibo91_lt_sm_f
_cod_original_cell_volume        1185.57(16)
_cod_database_code               7062583
_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   0.112
_shelx_estimated_absorpt_t_min   0.042
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C24
 1.36 with sigma of 0.001
 C25-S21
 1.72 with sigma of 0.001
 S21-C25 \\sim S21A-C25A
 with sigma of 0.02
 S21-C22 \\sim S21A-C22A
 with sigma of 0.02
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C26-C25 \\sim C26-C25A
 with sigma of 0.02
 C23-C22 \\sim C23A-C22A
 with sigma of 0.02
 S21-C24 \\sim S21A-C24A
 with sigma of 0.04
 S21-C26 \\sim S21A-C26
 with sigma of 0.04
 S21-C23 \\sim S21A-C23A
 with sigma of 0.04
 C24-C26 \\sim C24A-C26
 with sigma of 0.04
 C24-C22 \\sim C24A-C22A
 with sigma of 0.04
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 C25-C22 \\sim C25A-C22A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(S21) = Uanis(S21A)
Uanis(C25) = Uanis(C25A)
Uanis(C24A) = Uanis(C24)
Uanis(C22A) = Uanis(C23)
Uanis(C23A) = Uanis(C22)
4. Others
 Fixed Sof: S21(0.92) C24(0.92) H24(0.92) C23(0.92) H23(0.92) C25(0.92)
 C22(0.92) H22(0.92) C25A(0.08) S21A(0.08) C22A(0.08) H22A(0.08) C23A(0.08)
 H23A(0.08) C24A(0.08) H24A(0.08)
5.a Aromatic/amide H refined with riding coordinates:
 N8(H8), N28(H28), C24(H24), C4(H4), C3(H3), C23(H23), C22(H22), C2(H2),
 C22A(H22A), C23A(H23A), C24A(H24A)
5.b X=CH2 refined with riding coordinates:
 N10(H10A,H10B), N30(H30A,H30B)
5.c Idealised Me refined as rotating group:
 C6'(H6'A,H6'B,H6'C), C26'(H26A,H26B,H26C)
;
_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 0.83808(2) 0.61877(2) 0.43797(2) 0.00929(5) Uani 1 1 d . . . . .
Br3 Br 0.99496(4) 0.52609(4) 0.66773(4) 0.01259(9) Uani 1 1 d . . . . .
Br1 Br 0.72197(5) 0.67038(4) 0.19605(4) 0.01601(10) Uani 1 1 d . . . . .
Br2 Br 0.73759(5) 0.77041(4) 0.55877(4) 0.01912(10) Uani 1 1 d . . . . .
S9 S 1.07164(11) 0.82442(10) 0.50052(10) 0.0126(2) Uani 1 1 d . . . . .
S29 S 0.58010(11) 0.42039(10) 0.36180(11) 0.0151(2) Uani 1 1 d . . . . .
S1 S 1.36559(12) 1.06104(10) 1.13063(10) 0.0155(2) Uani 1 1 d . . . . .
S21 S 0.03977(15) 0.66305(15) -0.00280(14) 0.0202(3) Uani 0.92 1 d D . P A 1
N8 N 1.1970(4) 0.8369(3) 0.7524(3) 0.0128(8) Uani 1 1 d . . . . .
H8 H 1.200037 0.759940 0.733102 0.015 Uiso 1 1 calc R U . . .
N28 N 0.3926(4) 0.5585(3) 0.2958(3) 0.0139(8) Uani 1 1 d . . . . .
H28 H 0.428199 0.588957 0.379090 0.017 Uiso 1 1 calc R U . . .
N27 N 0.2823(4) 0.5999(3) 0.2053(3) 0.0142(8) Uani 1 1 d . . . . .
N7 N 1.2574(4) 0.9004(3) 0.8791(3) 0.0117(7) Uani 1 1 d . . . . .
C24 C 0.0895(9) 0.8423(5) 0.1762(8) 0.0139(13) Uani 0.92 1 d D U P A 1
H24 H 0.127220 0.895098 0.258985 0.017 Uiso 0.92 1 calc R U P A 1
N10 N 1.1300(4) 1.0102(3) 0.6924(3) 0.0168(8) Uani 1 1 d . . . . .
H10A H 1.168928 1.047234 0.774425 0.020 Uiso 1 1 calc R U . . .
H10B H 1.088459 1.049772 0.632046 0.020 Uiso 1 1 calc R U . . .
C29 C 0.4423(4) 0.4721(4) 0.2528(4) 0.0139(9) Uani 1 1 d . . . . .
N30 N 0.3822(4) 0.4267(4) 0.1274(4) 0.0221(9) Uani 1 1 d . . . . .
H30A H 0.310631 0.453790 0.074214 0.026 Uiso 1 1 calc R U . . .
H30B H 0.413558 0.369232 0.096901 0.026 Uiso 1 1 calc R U . . .
C9 C 1.1338(4) 0.8958(4) 0.6601(4) 0.0117(9) Uani 1 1 d . . . . .
C6' C 1.3628(5) 0.7244(4) 0.9402(4) 0.0153(9) Uani 1 1 d . . . . .
H6'A H 1.273816 0.658851 0.918559 0.023 Uiso 1 1 calc R U . . .
H6'B H 1.444678 0.714884 1.017281 0.023 Uiso 1 1 calc R U . . .
H6'C H 1.387508 0.718165 0.867757 0.023 Uiso 1 1 calc R U . . .
C26 C 0.2495(4) 0.6936(4) 0.2504(4) 0.0136(9) Uani 1 1 d D . . . .
C6 C 1.3356(4) 0.8490(4) 0.9664(4) 0.0120(9) Uani 1 1 d . . . . .
C26' C 0.3214(4) 0.7581(4) 0.3884(4) 0.0144(9) Uani 1 1 d . . . . .
H26A H 0.283335 0.708167 0.436433 0.022 Uiso 1 1 calc R U . . .
H26B H 0.300190 0.839071 0.395963 0.022 Uiso 1 1 calc R U . . .
H26C H 0.428105 0.769843 0.423982 0.022 Uiso 1 1 calc R U . . .
C4 C 1.4922(4) 0.8919(4) 1.2105(4) 0.0130(9) Uani 1 1 d . . . . .
H4 H 1.525335 0.818739 1.213182 0.016 Uiso 1 1 calc R U . . .
C3 C 1.5319(4) 0.9838(4) 1.3211(4) 0.0140(9) Uani 1 1 d . . . . .
H3 H 1.593903 0.978497 1.406357 0.017 Uiso 1 1 calc R U . . .
C23 C -0.0172(9) 0.8640(6) 0.0648(5) 0.0209(12) Uani 0.92 1 d D . P A 1
H23 H -0.058930 0.932362 0.062724 0.025 Uiso 0.92 1 calc R U P A 1
C25 C 0.1351(5) 0.7395(4) 0.1569(2) 0.0129(11) Uani 0.92 1 d D . P A 1
C22 C -0.0540(7) 0.7732(6) -0.0415(5) 0.0236(14) Uani 0.92 1 d D . P A 1
H22 H -0.123477 0.772047 -0.126650 0.028 Uiso 0.92 1 calc R U P A 1
C2 C 1.4727(4) 1.0801(4) 1.2934(4) 0.0166(9) Uani 1 1 d . . . . .
H2 H 1.488448 1.149946 1.356449 0.020 Uiso 1 1 calc R U . . .
C5 C 1.4010(4) 0.9197(4) 1.0993(4) 0.0114(9) Uani 1 1 d . . . . .
C25A C 0.116(5) 0.716(4) 0.154(3) 0.0129(11) Uani 0.08 1 d D . P A 2
S21A S 0.093(3) 0.861(2) 0.188(2) 0.0202(3) Uani 0.08 1 d D . P A 2
C22A C -0.033(11) 0.840(8) 0.031(4) 0.0209(12) Uani 0.08 1 d D . P A 2
H22A H -0.096102 0.892560 0.000311 0.025 Uiso 0.08 1 calc R U P A 2
C23A C -0.032(9) 0.740(7) -0.048(3) 0.0236(14) Uani 0.08 1 d D . P A 2
H23A H -0.091970 0.714755 -0.138830 0.028 Uiso 0.08 1 calc R U P A 2
C24A C 0.070(8) 0.679(6) 0.024(3) 0.0139(13) Uani 0.08 1 d D . P A 2
H24A H 0.102912 0.618983 -0.012709 0.017 Uiso 0.08 1 calc R U P A 2
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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 7 11 0.1536
14 -8 -4 0.1820
12 -6 -13 0.1590
-3 12 -10 0.2011
-7 7 -10 0.1984
-9 -5 -4 0.2668
3 -13 10 0.2052
9 4 5 0.3834
9 6 3 0.3829
-4 -14 8 0.2790
2 14 -10 0.2588
7 12 -5 0.3514
12 0 -14 0.1901
4 3 -16 0.2277
-15 2 6 0.2077
-2 4 -14 0.2090
-11 -1 15 0.2245
-4 -3 16 0.2970
-10 11 10 0.1331
10 -11 -10 0.1678
12 -10 0 0.1789
-1 -2 -13 0.2369
-10 7 -5 0.1897
-4 15 2 0.2297
-1 13 6 0.2727
5 -16 -1 0.2121
-3 -8 -9 0.2566
2 10 -14 0.1985
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
Br3 Bi1 Br3 81.687(14) . 2_766 ?
Br1 Bi1 Br3 84.204(14) . 2_766 ?
Br1 Bi1 Br3 165.846(14) . . ?
Br1 Bi1 S9 85.74(2) . . ?
Br1 Bi1 S29 90.45(3) . . ?
Br2 Bi1 Br3 170.322(13) . 2_766 ?
Br2 Bi1 Br3 94.175(15) . . ?
Br2 Bi1 Br1 99.942(15) . . ?
Br2 Bi1 S9 86.14(3) . . ?
Br2 Bi1 S29 90.98(3) . . ?
S9 Bi1 Br3 94.24(2) . . ?
S9 Bi1 Br3 85.45(3) . 2_766 ?
S9 Bi1 S29 174.75(3) . . ?
S29 Bi1 Br3 97.77(3) . 2_766 ?
S29 Bi1 Br3 90.33(2) . . ?
Bi1 Br3 Bi1 98.312(14) . 2_766 ?
C9 S9 Bi1 107.88(14) . . ?
C29 S29 Bi1 103.04(14) . . ?
C2 S1 C5 91.3(2) . . ?
C22 S21 C25 91.8(2) . . ?
N7 N8 H8 121.1 . . ?
C9 N8 H8 121.1 . . ?
C9 N8 N7 117.9(4) . . ?
N27 N28 H28 120.9 . . ?
C29 N28 H28 120.9 . . ?
C29 N28 N27 118.2(4) . . ?
C26 N27 N28 115.9(4) . . ?
C6 N7 N8 117.1(4) . . ?
C23 C24 H24 122.7 . . ?
C25 C24 H24 122.7 . . ?
C25 C24 C23 114.7(6) . . ?
H10A N10 H10B 120.0 . . ?
C9 N10 H10A 120.0 . . ?
C9 N10 H10B 120.0 . . ?
N28 C29 S29 119.3(3) . . ?
N30 C29 S29 122.1(4) . . ?
N30 C29 N28 118.6(4) . . ?
C29 N30 H30A 120.0 . . ?
C29 N30 H30B 120.0 . . ?
H30A N30 H30B 120.0 . . ?
N8 C9 S9 119.2(3) . . ?
N10 C9 S9 121.2(3) . . ?
N10 C9 N8 119.4(4) . . ?
H6'A C6' H6'B 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C6 C6' H6'A 109.5 . . ?
C6 C6' H6'B 109.5 . . ?
C6 C6' H6'C 109.5 . . ?
N27 C26 C26' 124.5(4) . . ?
N27 C26 C25 116.8(4) . . ?
N27 C26 C25A 111.8(13) . . ?
C25 C26 C26' 118.7(4) . . ?
C25A C26 C26' 123.0(15) . . ?
N7 C6 C6' 124.8(4) . . ?
N7 C6 C5 115.9(4) . . ?
C5 C6 C6' 119.3(4) . . ?
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 . . ?
C3 C4 H4 123.7 . . ?
C5 C4 H4 123.7 . . ?
C5 C4 C3 112.5(4) . . ?
C4 C3 H3 123.4 . . ?
C2 C3 C4 113.2(4) . . ?
C2 C3 H3 123.4 . . ?
C24 C23 H23 124.5 . . ?
C22 C23 C24 111.0(5) . . ?
C22 C23 H23 124.5 . . ?
C24 C25 S21 110.3(4) . . ?
C24 C25 C26 128.8(4) . . ?
C26 C25 S21 120.9(3) . . ?
S21 C22 H22 123.9 . . ?
C23 C22 S21 112.2(4) . . ?
C23 C22 H22 123.9 . . ?
S1 C2 H2 124.1 . . ?
C3 C2 S1 111.8(4) . . ?
C3 C2 H2 124.1 . . ?
C6 C5 S1 119.6(3) . . ?
C4 C5 S1 111.1(3) . . ?
C4 C5 C6 129.3(4) . . ?
C26 C25A S21A 115(2) . . ?
C24A C25A C26 123(3) . . ?
C24A C25A S21A 110(2) . . ?
C22A S21A C25A 89.7(14) . . ?
S21A C22A H22A 123.7 . . ?
C23A C22A S21A 113(2) . . ?
C23A C22A H22A 123.7 . . ?
C22A C23A H23A 124.7 . . ?
C22A C23A C24A 111(2) . . ?
C24A C23A H23A 124.7 . . ?
C25A C24A C23A 112(2) . . ?
C25A C24A H24A 123.8 . . ?
C23A C24A H24A 123.8 . . ?
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 Br3 2.9305(5) . ?
Bi1 Br3 3.0923(5) 2_766 ?
Bi1 Br1 2.7528(5) . ?
Bi1 Br2 2.7076(5) . ?
Bi1 S9 2.7835(11) . ?
Bi1 S29 2.8641(11) . ?
S9 C9 1.728(4) . ?
S29 C29 1.723(4) . ?
S1 C2 1.716(4) . ?
S1 C5 1.732(4) . ?
S21 C25 1.7202(10) . ?
S21 C22 1.706(6) . ?
N8 H8 0.8800 . ?
N8 N7 1.380(5) . ?
N8 C9 1.331(5) . ?
N28 H28 0.8800 . ?
N28 N27 1.396(5) . ?
N28 C29 1.325(6) . ?
N27 C26 1.289(6) . ?
N7 C6 1.287(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.397(9) . ?
C24 C25 1.3603(10) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N10 C9 1.312(5) . ?
C29 N30 1.317(6) . ?
N30 H30A 0.8800 . ?
N30 H30B 0.8800 . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C6' C6 1.506(6) . ?
C26 C26' 1.483(6) . ?
C26 C25 1.466(5) . ?
C26 C25A 1.458(19) . ?
C6 C5 1.460(6) . ?
C26' H26A 0.9800 . ?
C26' H26B 0.9800 . ?
C26' H26C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.411(6) . ?
C4 C5 1.364(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.352(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.376(8) . ?
C22 H22 0.9500 . ?
C2 H2 0.9500 . ?
C25A S21A 1.730(19) . ?
C25A C24A 1.368(19) . ?
S21A C22A 1.71(2) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.38(2) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.40(2) . ?
C24A H24A 0.9500 . ?
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 66.5(3) . . . . ?
Bi1 S9 C9 N10 -118.7(3) . . . . ?
Bi1 S29 C29 N28 -75.8(3) . . . . ?
Bi1 S29 C29 N30 105.5(4) . . . . ?
N8 N7 C6 C6' -1.4(6) . . . . ?
N8 N7 C6 C5 178.6(3) . . . . ?
N28 N27 C26 C26' 0.6(6) . . . . ?
N28 N27 C26 C25 179.3(4) . . . . ?
N28 N27 C26 C25A -170(3) . . . . ?
N27 N28 C29 S29 179.2(3) . . . . ?
N27 N28 C29 N30 -2.1(6) . . . . ?
N27 C26 C25 S21 5.3(6) . . . . ?
N27 C26 C25 C24 -173.4(6) . . . . ?
N27 C26 C25A S21A -162(3) . . . . ?
N27 C26 C25A C24A -25(6) . . . . ?
N7 N8 C9 S9 174.3(3) . . . . ?
N7 N8 C9 N10 -0.7(6) . . . . ?
N7 C6 C5 S1 2.0(5) . . . . ?
N7 C6 C5 C4 -177.4(4) . . . . ?
C24 C23 C22 S21 1.0(10) . . . . ?
C29 N28 N27 C26 -172.3(4) . . . . ?
C9 N8 N7 C6 -170.6(4) . . . . ?
C6' C6 C5 S1 -178.0(3) . . . . ?
C6' C6 C5 C4 2.5(7) . . . . ?
C26 C25A S21A C22A 163(6) . . . . ?
C26 C25A C24A C23A -162(7) . . . . ?
C26' C26 C25 S21 -176.0(3) . . . . ?
C26' C26 C25 C24 5.3(8) . . . . ?
C26' C26 C25A S21A 27(5) . . . . ?
C26' C26 C25A C24A 165(5) . . . . ?
C4 C3 C2 S1 0.2(5) . . . . ?
C3 C4 C5 S1 0.8(5) . . . . ?
C3 C4 C5 C6 -179.7(4) . . . . ?
C23 C24 C25 S21 -2.1(9) . . . . ?
C23 C24 C25 C26 176.7(6) . . . . ?
C25 S21 C22 C23 -1.8(6) . . . . ?
C25 C24 C23 C22 0.7(11) . . . . ?
C22 S21 C25 C24 2.2(6) . . . . ?
C22 S21 C25 C26 -176.7(4) . . . . ?
C2 S1 C5 C6 179.9(3) . . . . ?
C2 S1 C5 C4 -0.6(3) . . . . ?
C5 S1 C2 C3 0.2(4) . . . . ?
C5 C4 C3 C2 -0.7(5) . . . . ?
C25A S21A C22A C23A -13(10) . . . . ?
S21A C25A C24A C23A -23(8) . . . . ?
S21A C22A C23A C24A 2(14) . . . . ?
C22A C23A C24A C25A 14(13) . . . . ?
C24A C25A S21A C22A 20(7) . . . . ?
