#------------------------------------------------------------------------------
#$Date: 2023-07-11 03:22:52 +0300 (Tue, 11 Jul 2023) $
#$Revision: 285134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/25/7062582.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_7062582
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 I6 N12 S8'
_chemical_formula_sum            'C28 H36 Bi2 I6 N12 S8'
_chemical_formula_weight         1976.53
_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                97.356(3)
_cell_angle_beta                 113.144(3)
_cell_angle_gamma                100.017(3)
_cell_formula_units_Z            1
_cell_length_a                   10.6012(4)
_cell_length_b                   11.3117(4)
_cell_length_c                   11.8373(4)
_cell_measurement_reflns_used    8894
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.2740
_cell_measurement_theta_min      3.4040
_cell_volume                     1254.76(9)
_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    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  39.00   1.00    4.50    --   16.41  77.00 -90.00   53
  2  ω    -39.00  52.00   1.00    4.50    --  -17.27  57.00-180.00   91
  3  ω    -86.00   4.00   1.00    4.50    --  -17.27 -57.00 -90.00   90
  4  ω    -39.00  13.00   1.00    4.50    --  -17.27 -77.00  60.00   52
  5  ω    -20.00  25.00   1.00    4.50    --  -17.27 -99.00 -60.00   45
  6  ω    -39.00  52.00   1.00    4.50    --  -17.27  57.00  60.00   91
  7  ω     38.00  93.00   1.00    4.50    --   16.41 179.00  30.00   55
  8  ω    -14.00  25.00   1.00    4.50    --   16.41  77.00-150.00   39
  9  ω    -86.00   4.00   1.00    4.50    --  -17.27 -57.00  30.00   90
;
_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  0.0275
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15052
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.377
_diffrn_reflns_theta_min         2.809
_exptl_absorpt_coefficient_mu    11.063
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_correction_T_min  0.068
_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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.616
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.095
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0222
_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)+(0.0199P)²+0.0537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5198
_reflns_number_total             5499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01411h2.cif
_cod_data_source_block           ibo_86_lt_sm_f
_cod_original_cell_volume        1254.76(8)
_cod_database_code               7062582
_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.
;
_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
 S21-C25
 1.72 with sigma of 0.002
 C24-C25
 1.36 with sigma of 0.002
 S21-C22 \\sim S21A-C22A
 with sigma of 0.02
 S21-C25 \\sim S21A-C25A
 with sigma of 0.02
 C26-C25 \\sim C26-C25A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 S21-C26 \\sim S21A-C26
 with sigma of 0.04
 S21-C23 \\sim S21A-C23A
 with sigma of 0.04
 S21-C24 \\sim S21A-C24A
 with sigma of 0.04
 C26-C24 \\sim C26-C24A
 with sigma of 0.04
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C22-C25 \\sim C22A-C25A
 with sigma of 0.04
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C25) = Uanis(C25A)
Uanis(S21A) = Uanis(S21)
Uanis(C24A) = Uanis(C24)
Uanis(C23A) = Uanis(C22)
Uanis(C22A) = Uanis(C23)
4. Others
 Fixed Sof: S21(0.93) C22(0.93) H22(0.93) C23(0.93) H23(0.93) C24(0.93)
 H24(0.93) C25(0.93) S21A(0.07) C25A(0.07) C24A(0.07) H24A(0.07) C23A(0.07)
 H23A(0.07) C22A(0.07) H22A(0.07)
5.a Aromatic/amide H refined with riding coordinates:
 N8(H8), N28(H28), C3(H3), C22(H22), C4(H4), C2(H2), C23(H23), C24(H24),
 C24A(H24A), C23A(H23A), C22A(H22A)
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 0.83814(2) 0.12521(2) 0.43964(2) 0.01188(5) Uani 1 1 d . . . . .
I1 I 0.97944(3) 0.02143(2) 0.67427(2) 0.01409(6) Uani 1 1 d . . . . .
I2 I 0.71654(3) 0.16621(2) 0.17718(2) 0.01861(7) Uani 1 1 d . . . . .
I3 I 0.74577(3) 0.29945(2) 0.57503(2) 0.02079(7) Uani 1 1 d . . . . .
S9 S 1.07118(11) 0.32181(9) 0.49708(9) 0.0154(2) Uani 1 1 d . . . . .
S29 S 0.58882(11) -0.06483(9) 0.37946(9) 0.0156(2) Uani 1 1 d . . . . .
S1 S 1.36023(12) 0.56776(9) 1.10994(9) 0.0191(2) Uani 1 1 d . . . . .
S21 S 0.06122(14) 0.16703(11) 0.01829(11) 0.0224(3) Uani 0.93 1 d D . P A 1
N8 N 1.1913(4) 0.3380(3) 0.7432(3) 0.0150(7) Uani 1 1 d . . . . .
H8 H 1.193556 0.260634 0.725320 0.018 Uiso 1 1 calc R U . . .
N10 N 1.1274(4) 0.5099(3) 0.6837(3) 0.0198(8) Uani 1 1 d . . . . .
H10A H 1.165812 0.547838 0.763454 0.024 Uiso 1 1 calc R U . . .
H10B H 1.087245 0.548887 0.624746 0.024 Uiso 1 1 calc R U . . .
N28 N 0.4083(4) 0.0773(3) 0.3107(3) 0.0160(7) Uani 1 1 d . . . . .
H28 H 0.447382 0.115888 0.390244 0.019 Uiso 1 1 calc R U . . .
N27 N 0.3001(4) 0.1136(3) 0.2220(3) 0.0178(7) Uani 1 1 d . . . . .
N24 N 1.2512(4) 0.4023(3) 0.8657(3) 0.0164(7) Uani 1 1 d . . . . .
N30 N 0.3859(4) -0.0751(3) 0.1539(3) 0.0257(9) Uani 1 1 d . . . . .
H30A H 0.314872 -0.050729 0.101714 0.031 Uiso 1 1 calc R U . . .
H30B H 0.412616 -0.137922 0.126365 0.031 Uiso 1 1 calc R U . . .
C29 C 0.4522(4) -0.0175(3) 0.2730(3) 0.0163(9) Uani 1 1 d . . . . .
C9 C 1.1302(4) 0.3941(3) 0.6525(3) 0.0144(8) Uani 1 1 d . . . . .
C6' C 1.3527(5) 0.2262(3) 0.9262(4) 0.0180(9) Uani 1 1 d . . . . .
H6'A H 1.269584 0.162917 0.913322 0.027 Uiso 1 1 calc R U . . .
H6'B H 1.435297 0.218934 0.998499 0.027 Uiso 1 1 calc R U . . .
H6'C H 1.370525 0.215343 0.850720 0.027 Uiso 1 1 calc R U . . .
C26' C 0.3371(5) 0.2822(4) 0.3961(3) 0.0184(9) Uani 1 1 d . . . . .
H26A H 0.310603 0.233557 0.449730 0.028 Uiso 1 1 calc R U . . .
H26B H 0.306394 0.358853 0.400635 0.028 Uiso 1 1 calc R U . . .
H26C H 0.440088 0.301375 0.425205 0.028 Uiso 1 1 calc R U . . .
C6 C 1.3264(4) 0.3512(3) 0.9506(3) 0.0148(8) Uani 1 1 d . . . . .
C26 C 0.2674(4) 0.2104(3) 0.2633(4) 0.0151(8) Uani 1 1 d D . . . .
C3 C 1.5281(5) 0.4955(4) 1.2938(4) 0.0179(9) Uani 1 1 d . . . . .
H3 H 1.591880 0.492567 1.375893 0.022 Uiso 1 1 calc R U . . .
C22 C -0.0358(6) 0.2725(5) -0.0238(4) 0.0230(11) Uani 0.93 1 d D . P A 1
H22 H -0.105382 0.266146 -0.106414 0.028 Uiso 0.93 1 calc R U P A 1
C4 C 1.4823(4) 0.3994(4) 1.1864(3) 0.0170(9) Uani 1 1 d . . . . .
H4 H 1.511335 0.324521 1.189229 0.020 Uiso 1 1 calc R U . . .
C2 C 1.4712(5) 0.5913(4) 1.2662(3) 0.0192(9) Uani 1 1 d . . . . .
H2 H 1.490435 0.663824 1.326609 0.023 Uiso 1 1 calc R U . . .
C5 C 1.3922(4) 0.4253(3) 1.0788(3) 0.0128(8) Uani 1 1 d . . . . .
C23 C -0.0016(7) 0.3672(5) 0.0752(4) 0.0241(12) Uani 0.93 1 d D . P A 1
H23 H -0.045198 0.434180 0.069749 0.029 Uiso 0.93 1 calc R U P A 1
C24 C 0.1064(12) 0.3541(8) 0.1869(10) 0.0160(12) Uani 0.93 1 d D . P A 1
H24 H 0.142996 0.411357 0.265080 0.019 Uiso 0.93 1 calc R U P A 1
C25 C 0.1524(8) 0.2509(6) 0.1706(4) 0.0157(11) Uani 0.93 1 d D . P A 1
S21A S 0.100(5) 0.372(4) 0.189(4) 0.0224(3) Uani 0.07 1 d D . P A 2
C25A C 0.144(10) 0.234(7) 0.166(6) 0.0157(11) Uani 0.07 1 d D . P A 2
C24A C 0.049(5) 0.160(4) 0.054(3) 0.0160(12) Uani 0.07 1 d D . P A 2
H24A H 0.030817 0.072811 0.034301 0.019 Uiso 0.07 1 calc R U P A 2
C23A C -0.020(8) 0.232(6) -0.029(3) 0.0230(11) Uani 0.07 1 d D . P A 2
H23A H -0.062109 0.206856 -0.118118 0.028 Uiso 0.07 1 calc R U P A 2
C22A C -0.018(9) 0.342(6) 0.035(5) 0.0241(12) Uani 0.07 1 d D . P A 2
H22A H -0.075158 0.395033 -0.000966 0.029 Uiso 0.07 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'
I I -0.4742 1.8119 '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
6 0 -17 0.1440
2 -11 -10 0.1254
-5 4 16 0.1224
-2 9 11 0.1180
3 14 -10 0.1961
6 -10 -11 0.1228
12 -3 3 0.0736
8 -9 8 0.0942
-9 11 -6 0.0934
-6 4 -11 0.0691
-3 -15 5 0.1369
-9 2 -8 0.0155
-12 10 0 0.0601
12 -7 3 0.0608
-12 4 -4 0.0155
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
I1 Bi1 I1 84.385(7) . 2_756 ?
I2 Bi1 I1 81.286(8) . 2_756 ?
I2 Bi1 I1 164.243(9) . . ?
I3 Bi1 I1 165.537(9) . 2_756 ?
I3 Bi1 I1 92.405(8) . . ?
I3 Bi1 I2 103.085(9) . . ?
S9 Bi1 I1 95.84(2) . . ?
S9 Bi1 I1 80.96(2) . 2_756 ?
S9 Bi1 I2 88.37(2) . . ?
S9 Bi1 I3 85.36(2) . . ?
S9 Bi1 S29 176.35(3) . . ?
S29 Bi1 I1 86.32(2) . . ?
S29 Bi1 I1 102.20(2) . 2_756 ?
S29 Bi1 I2 90.31(2) . . ?
S29 Bi1 I3 91.63(2) . . ?
Bi1 I1 Bi1 95.615(7) . 2_756 ?
C9 S9 Bi1 107.69(13) . . ?
C29 S29 Bi1 104.78(13) . . ?
C2 S1 C5 91.55(19) . . ?
C22 S21 C25 91.7(2) . . ?
N24 N8 H8 120.6 . . ?
C9 N8 H8 120.6 . . ?
C9 N8 N24 118.8(3) . . ?
H10A N10 H10B 120.0 . . ?
C9 N10 H10A 120.0 . . ?
C9 N10 H10B 120.0 . . ?
N27 N28 H28 120.7 . . ?
C29 N28 H28 120.7 . . ?
C29 N28 N27 118.6(3) . . ?
C26 N27 N28 115.6(3) . . ?
C6 N24 N8 117.5(3) . . ?
H30A N30 H30B 120.0 . . ?
C29 N30 H30A 120.0 . . ?
C29 N30 H30B 120.0 . . ?
N28 C29 S29 120.4(3) . . ?
N30 C29 S29 121.6(3) . . ?
N30 C29 N28 118.0(4) . . ?
N8 C9 S9 120.1(3) . . ?
N8 C9 N10 118.6(3) . . ?
N10 C9 S9 121.0(3) . . ?
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 . . ?
H26A C26' H26B 109.5 . . ?
H26A C26' H26C 109.5 . . ?
H26B C26' H26C 109.5 . . ?
C26 C26' H26A 109.5 . . ?
C26 C26' H26B 109.5 . . ?
C26 C26' H26C 109.5 . . ?
N24 C6 C6' 125.2(3) . . ?
N24 C6 C5 115.4(3) . . ?
C5 C6 C6' 119.5(3) . . ?
N27 C26 C26' 124.9(4) . . ?
N27 C26 C25 116.6(3) . . ?
N27 C26 C25A 111.1(18) . . ?
C25 C26 C26' 118.4(3) . . ?
C25A C26 C26' 124(2) . . ?
C4 C3 H3 123.8 . . ?
C2 C3 H3 123.8 . . ?
C2 C3 C4 112.4(4) . . ?
S21 C22 H22 124.0 . . ?
C23 C22 S21 112.0(4) . . ?
C23 C22 H22 124.0 . . ?
C3 C4 H4 123.4 . . ?
C5 C4 C3 113.1(4) . . ?
C5 C4 H4 123.4 . . ?
S1 C2 H2 123.8 . . ?
C3 C2 S1 112.3(3) . . ?
C3 C2 H2 123.8 . . ?
C6 C5 S1 120.4(3) . . ?
C4 C5 S1 110.6(3) . . ?
C4 C5 C6 129.0(3) . . ?
C22 C23 H23 123.9 . . ?
C22 C23 C24 112.1(5) . . ?
C24 C23 H23 123.9 . . ?
C23 C24 H24 123.6 . . ?
C25 C24 C23 112.9(7) . . ?
C25 C24 H24 123.6 . . ?
C26 C25 S21 120.6(3) . . ?
C24 C25 S21 111.2(5) . . ?
C24 C25 C26 128.1(5) . . ?
C22A S21A C25A 90.9(14) . . ?
C26 C25A S21A 119(2) . . ?
C24A C25A C26 130(3) . . ?
C24A C25A S21A 110.8(19) . . ?
C25A C24A H24A 125.0 . . ?
C25A C24A C23A 110(3) . . ?
C23A C24A H24A 125.0 . . ?
C24A C23A H23A 124.3 . . ?
C22A C23A C24A 111(2) . . ?
C22A C23A H23A 124.3 . . ?
S21A C22A H22A 124.3 . . ?
C23A C22A S21A 111(2) . . ?
C23A C22A H22A 124.3 . . ?
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 I1 3.3018(3) 2_756 ?
Bi1 I1 3.0842(3) . ?
Bi1 I2 2.9930(3) . ?
Bi1 I3 2.9169(3) . ?
Bi1 S9 2.8094(10) . ?
Bi1 S29 2.8750(10) . ?
S9 C9 1.726(4) . ?
S29 C29 1.726(4) . ?
S1 C2 1.712(4) . ?
S1 C5 1.728(4) . ?
S21 C22 1.705(5) . ?
S21 C25 1.7199(19) . ?
N8 H8 0.8800 . ?
N8 N24 1.371(4) . ?
N8 C9 1.322(5) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N10 C9 1.322(5) . ?
N28 H28 0.8800 . ?
N28 N27 1.383(5) . ?
N28 C29 1.334(5) . ?
N27 C26 1.299(5) . ?
N24 C6 1.288(5) . ?
N30 H30A 0.8800 . ?
N30 H30B 0.8800 . ?
N30 C29 1.316(5) . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C6' C6 1.502(5) . ?
C26' H26A 0.9800 . ?
C26' H26B 0.9800 . ?
C26' H26C 0.9800 . ?
C26' C26 1.493(5) . ?
C6 C5 1.460(5) . ?
C26 C25 1.473(5) . ?
C26 C25A 1.456(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(5) . ?
C3 C2 1.345(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(5) . ?
C2 H2 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.414(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.362(2) . ?
S21A C25A 1.723(18) . ?
S21A C22A 1.70(2) . ?
C25A C24A 1.357(19) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.42(2) . ?
C23A H23A 0.9500 . ?
C23A C22A 1.36(2) . ?
C22A H22A 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 69.1(3) . . . . ?
Bi1 S9 C9 N10 -117.2(3) . . . . ?
Bi1 S29 C29 N28 -71.5(3) . . . . ?
Bi1 S29 C29 N30 110.4(3) . . . . ?
S21 C22 C23 C24 0.6(9) . . . . ?
N8 N24 C6 C6' -0.5(6) . . . . ?
N8 N24 C6 C5 177.8(3) . . . . ?
N28 N27 C26 C26' -0.1(6) . . . . ?
N28 N27 C26 C25 -180.0(6) . . . . ?
N28 N27 C26 C25A -175(7) . . . . ?
N27 N28 C29 S29 179.0(3) . . . . ?
N27 N28 C29 N30 -2.9(5) . . . . ?
N27 C26 C25 S21 3.6(10) . . . . ?
N27 C26 C25 C24 -174.0(11) . . . . ?
N27 C26 C25A S21A -169(7) . . . . ?
N27 C26 C25A C24A 14(16) . . . . ?
N24 N8 C9 S9 172.8(3) . . . . ?
N24 N8 C9 N10 -1.0(6) . . . . ?
N24 C6 C5 S1 3.2(5) . . . . ?
N24 C6 C5 C4 -176.4(4) . . . . ?
C29 N28 N27 C26 -176.4(4) . . . . ?
C9 N8 N24 C6 -170.8(4) . . . . ?
C6' C6 C5 S1 -178.5(3) . . . . ?
C6' C6 C5 C4 2.0(6) . . . . ?
C26' C26 C25 S21 -176.3(5) . . . . ?
C26' C26 C25 C24 6.1(14) . . . . ?
C26' C26 C25A S21A 17(14) . . . . ?
C26' C26 C25A C24A -160(10) . . . . ?
C26 C25A C24A C23A -159(13) . . . . ?
C3 C4 C5 S1 -1.3(4) . . . . ?
C3 C4 C5 C6 178.3(4) . . . . ?
C22 S21 C25 C26 -176.8(8) . . . . ?
C22 S21 C25 C24 1.2(9) . . . . ?
C22 C23 C24 C25 0.3(14) . . . . ?
C4 C3 C2 S1 0.2(5) . . . . ?
C2 S1 C5 C6 -178.4(3) . . . . ?
C2 S1 C5 C4 1.2(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C5 S1 C2 C3 -0.8(3) . . . . ?
C23 C24 C25 S21 -1.1(14) . . . . ?
C23 C24 C25 C26 176.7(9) . . . . ?
C25 S21 C22 C23 -1.0(6) . . . . ?
S21A C25A C24A C23A 24(11) . . . . ?
C25A S21A C22A C23A -1(11) . . . . ?
C25A C24A C23A C22A -25(11) . . . . ?
C24A C23A C22A S21A 14(11) . . . . ?
C22A S21A C25A C26 169(11) . . . . ?
C22A S21A C25A C24A -14(11) . . . . ?
