# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ibo_92_lt_2
_database_code_depnum_ccdc_archive 'CCDC 2250668'
loop_
_audit_author_name
_audit_author_address
'Anita Grzeskiewicz'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H22 Bi Br3 N6 S4'
_chemical_formula_sum            'C16 H22 Bi Br3 N6 S4'
_chemical_formula_weight         875.34
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5852(3)
_cell_length_b                   11.5076(3)
_cell_length_c                   11.7328(3)
_cell_angle_alpha                96.255(2)
_cell_angle_beta                 107.865(2)
_cell_angle_gamma                103.806(2)
_cell_volume                     1295.06(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16751
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.3390
_cell_measurement_theta_min      2.7800
_shelx_estimated_absorpt_T_max   0.719
_shelx_estimated_absorpt_T_min   0.386
_exptl_absorpt_coefficient_mu    11.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    2.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26149
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.588
_diffrn_reflns_theta_min         2.357
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  85.00   1.00   12.31    --   16.41  72.00  52.00   96
  2  ω    -53.00  44.00   1.00   12.31    --   16.41 -72.00 -77.00   97
  3  ω     -9.00  89.00   1.00   12.31    --   16.41  37.00 -30.00   98
  4  ω    -39.00  52.00   1.00   12.31    --  -17.27  57.00-180.00   91
  5  ω    -39.00  13.00   1.00   12.31    --  -17.27 -77.00  60.00   52
  6  ω    -86.00   4.00   1.00   12.31    --  -17.27 -57.00 150.00   90
  7  ω    -20.00  58.00   1.00   12.31    --   16.41 -99.00  30.00   78
  8  ω    -20.00  58.00   1.00   12.31    --   16.41 -99.00-180.00   78
  9  ω    -14.00  39.00   1.00   12.31    --   16.41  77.00 -90.00   53
 10  ω     39.00  92.00   1.00   12.31    --   16.41 178.00-180.00   53
 11  ω    -20.00  58.00   1.00   12.31    --   16.41 -99.00 -90.00   78
 12  ω     39.00  92.00   1.00   12.31    --   16.41 178.00 150.00   53
 13  ω    -90.00  -3.00   1.00   12.31    --  -17.27 -37.00 120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0165921000
_diffrn_orient_matrix_UB_12      -0.0510573000
_diffrn_orient_matrix_UB_13      -0.0246528000
_diffrn_orient_matrix_UB_21      -0.0270031000
_diffrn_orient_matrix_UB_22      0.0115308000
_diffrn_orient_matrix_UB_23      -0.0595407000
_diffrn_orient_matrix_UB_31      0.0663245000
_diffrn_orient_matrix_UB_32      0.0380995000
_diffrn_orient_matrix_UB_33      0.0066793000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5512
_reflns_number_total             5927
_reflns_odcompleteness_completeness 52.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5927
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0182
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+0.7240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0419
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1A-C5
 1.72 with sigma of 0.001
 S1-C5
 1.72 with sigma of 0.001
 S21-C25
 1.72 with sigma of 0.001
 S21A-C25
 1.72 with sigma of 0.001
 C24-C25
 1.36 with sigma of 0.001
 C4-C5
 1.36 with sigma of 0.001
 C4A-C5
 1.36 with sigma of 0.001
 S1A-C2A
 1.7 with sigma of 0.002
 S21-C22 \\sim S21A-C22A
 with sigma of 0.02
 S21-C26 \\sim S21A-C26
 with sigma of 0.04
 S1-C2 \\sim S1A-C2A
 with sigma of 0.02
 C4-C2 \\sim C4A-C2A
 with sigma of 0.04
 C4-C3 \\sim C4A-C3A
 with sigma of 0.02
 C4-C6 \\sim C4A-C6
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 S1-C4 \\sim S1A-C4A
 with sigma of 0.04
 S1-C6 \\sim S1A-C6
 with sigma of 0.04
 S1-C3 \\sim S1A-C3A
 with sigma of 0.04
3. Restrained planarity
 C25, S21A, C22A, C23, C24
 with sigma of 0.1
 S21, C25, C24, C23, C22
 with sigma of 0.1
4. Rigid bond restraints
 C4, C5, S1, C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 H23a, C3A, S1A, S21A, C22A, C2A, H22A, C4A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
S1 \\sim C3 \\sim C22 \\sim S21 \\sim C2 \\sim H23 \\sim H22 \\sim C4 \\sim C5:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C4A \\sim S1A \\sim C2A \\sim C3A: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
6. Others
 Fixed Sof: S1(0.5) S21(0.5) H23(0.5) H23a(0.5) C4(0.5) H4(0.5) C2(0.5)
 H2(0.5) C22(0.5) H22(0.5) C3(0.5) H3(0.5) S21A(0.5) C22A(0.5) H22A(0.5)
 C4A(0.5) H4A(0.5) S1A(0.5) C2A(0.5) H2A(0.5) C3A(0.5) H3A(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 N10(H10), N30(H30), N28(H28), N8(H8), C23(H23), C23(H23a), C24(H24), C4(H4),
 C2(H2), C22(H22), C3(H3), C22A(H22A), C4A(H4A), C2A(H2A), C3A(H3A)
7.b Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C31(H31a,H31b,H31c), C26'(H26a,H26b,H26c), C6'(H6'a,H6'b,
 H6'c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.35785(2) 0.46589(2) 0.59378(2) 0.01262(4) Uani 1 1 d . . . . .
Br1 Br 0.49943(3) 0.69000(2) 0.52324(3) 0.01900(6) Uani 1 1 d . . . . .
Br2 Br 0.27511(3) 0.62042(2) 0.72763(3) 0.01754(6) Uani 1 1 d . . . . .
Br3 Br 0.25297(3) 0.26150(2) 0.66992(3) 0.01739(6) Uani 1 1 d . . . . .
S1 S 0.7016(6) 0.0710(5) 1.04465(16) 0.0242(8) Uani 0.5 1 d D U P A 1
S21 S 0.0755(5) 0.8847(7) 0.17120(12) 0.0185(7) Uani 0.5 1 d D . P B 1
N10 N 0.6920(3) 0.4558(2) 0.9751(2) 0.0258(6) Uani 1 1 d . . . . .
H10 H 0.708350 0.395531 1.011829 0.031 Uiso 1 1 calc R U . . .
N27 N 0.1040(2) 0.71683(19) 0.3367(2) 0.0167(5) Uani 1 1 d . . . . .
N30 N 0.0485(2) 0.4975(2) 0.2153(2) 0.0172(5) Uani 1 1 d . . . . .
H30 H 0.048910 0.563619 0.183900 0.021 Uiso 1 1 calc R U . . .
C11 C 0.7201(4) 0.5745(3) 1.0518(3) 0.0332(8) Uani 1 1 d . . . . .
H11A H 0.771139 0.638644 1.020644 0.050 Uiso 1 1 calc R U . . .
H11B H 0.775631 0.574883 1.135850 0.050 Uiso 1 1 calc R U . . .
H11C H 0.632303 0.589460 1.050311 0.050 Uiso 1 1 calc R U . . .
N28 N 0.1123(2) 0.62302(19) 0.3997(2) 0.0172(5) Uani 1 1 d . . . . .
H28 H 0.135050 0.636141 0.479655 0.021 Uiso 1 1 calc R U . . .
N8 N 0.6196(2) 0.31848(19) 0.7975(2) 0.0199(5) Uani 1 1 d . . . . .
H8 H 0.592948 0.299435 0.717328 0.024 Uiso 1 1 calc R U . . .
N7 N 0.6379(2) 0.2318(2) 0.8688(3) 0.0227(6) Uani 1 1 d . . . . .
C29 C 0.0845(3) 0.5106(2) 0.3344(3) 0.0153(6) Uani 1 1 d . . . . .
C9 C 0.6442(3) 0.4330(2) 0.8556(3) 0.0162(6) Uani 1 1 d . . . . .
C31 C 0.0078(3) 0.3814(2) 0.1313(3) 0.0214(6) Uani 1 1 d . . . . .
H31A H 0.086593 0.347360 0.146285 0.032 Uiso 1 1 calc R U . . .
H31B H -0.021103 0.394162 0.047024 0.032 Uiso 1 1 calc R U . . .
H31C H -0.069399 0.324477 0.144063 0.032 Uiso 1 1 calc R U . . .
C26' C 0.1647(4) 0.8549(3) 0.5342(3) 0.0281(7) Uani 1 1 d . . . . .
H26A H 0.244701 0.826864 0.574063 0.042 Uiso 1 1 calc R U . . .
H26B H 0.085834 0.814681 0.556822 0.042 Uiso 1 1 calc R U . . .
H26C H 0.187943 0.943514 0.560472 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1416(4) 1.1085(3) 0.2730(3) 0.0332(8) Uani 1 1 d . . . . .
H23 H 0.152364 1.193764 0.285691 0.040 Uiso 0.5 1 calc R U P C 1
H23A H 0.177649 1.194429 0.283807 0.040 Uiso 0.5 1 calc R U P D 2
C25 C 0.1173(3) 0.91925(18) 0.32704(12) 0.0176(6) Uani 1 1 d D . . . .
C26 C 0.1275(3) 0.8239(2) 0.3985(3) 0.0185(6) Uani 1 1 d D . . . .
C24 C 0.1571(3) 1.04226(18) 0.3670(3) 0.0271(7) Uani 1 1 d D . . . .
H24 H 0.192308 1.079736 0.451015 0.033 Uiso 1 1 calc R U . . .
C6' C 0.5388(3) 0.0782(3) 0.6755(3) 0.0351(9) Uani 1 1 d . . . . .
H6'A H 0.450216 0.096965 0.645453 0.053 Uiso 1 1 calc R U . . .
H6'B H 0.523437 -0.010020 0.654082 0.053 Uiso 1 1 calc R U . . .
H6'C H 0.602439 0.120826 0.637917 0.053 Uiso 1 1 calc R U . . .
C4 C 0.587(2) -0.0918(3) 0.8466(10) 0.027(3) Uani 0.5 1 d D U P A 1
H4 H 0.544967 -0.130380 0.762888 0.032 Uiso 0.5 1 calc R U P A 1
C5 C 0.6229(3) 0.0306(2) 0.88867(14) 0.0288(8) Uani 1 1 d D U . . .
C6 C 0.6008(3) 0.1194(3) 0.8125(3) 0.0261(7) Uani 1 1 d D . . . .
S9 S 0.62134(7) 0.54634(6) 0.77491(7) 0.01830(15) Uani 1 1 d . . . . .
S29 S 0.09498(7) 0.39088(6) 0.40789(7) 0.01708(14) Uani 1 1 d . . . . .
C2 C 0.683(3) -0.0796(10) 1.0555(12) 0.021(3) Uani 0.5 1 d D U P A 1
H2 H 0.711621 -0.106806 1.130299 0.026 Uiso 0.5 1 calc R U P A 1
C22 C 0.1076(14) 1.0336(10) 0.1550(16) 0.019(2) Uani 0.5 1 d D U P B 1
H22 H 0.103771 1.061989 0.081252 0.023 Uiso 0.5 1 calc R U P B 1
C3 C 0.622(3) -0.1542(10) 0.9448(12) 0.025(3) Uani 0.5 1 d D U P A 1
H3 H 0.603761 -0.240402 0.933506 0.030 Uiso 0.5 1 calc R U P A 1
S21A S 0.0408(5) 0.8825(8) 0.17064(12) 0.0378(14) Uani 0.5 1 d D U P B 2
C22A C 0.0717(16) 1.0359(12) 0.1705(18) 0.037(4) Uani 0.5 1 d D U P B 2
H22A H 0.038423 1.065379 0.097828 0.044 Uiso 0.5 1 calc R U P B 2
C4A C 0.580(2) -0.0932(2) 0.8711(14) 0.061(5) Uani 0.5 1 d D U P A 2
H4A H 0.522506 -0.142916 0.793715 0.073 Uiso 0.5 1 calc R U P A 2
S1A S 0.7205(7) 0.0841(5) 1.04098(19) 0.0524(18) Uani 0.5 1 d D U P A 2
C2A C 0.706(3) -0.0571(9) 1.0756(17) 0.053(5) Uani 0.5 1 d D U P A 2
H2A H 0.748999 -0.072407 1.154134 0.064 Uiso 0.5 1 calc R U P A 2
C3A C 0.626(2) -0.1435(12) 0.9775(15) 0.055(5) Uani 0.5 1 d D U P A 2
H3A H 0.603181 -0.228353 0.978101 0.066 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Br1 3.0685(3) 2_666 ?
Bi1 Br1 2.9940(3) . ?
Bi1 Br2 2.7156(3) . ?
Bi1 Br3 2.7170(3) . ?
Bi1 S9 2.8026(7) . ?
Bi1 S29 2.8221(7) . ?
S1 C5 1.7187(10) . ?
S1 C2 1.720(9) . ?
S21 C25 1.7201(10) . ?
S21 C22 1.709(10) . ?
N10 H10 0.8800 . ?
N10 C11 1.462(4) . ?
N10 C9 1.308(4) . ?
N27 N28 1.378(3) . ?
N27 C26 1.286(3) . ?
N30 H30 0.8800 . ?
N30 C29 1.312(4) . ?
N30 C31 1.456(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N28 H28 0.8800 . ?
N28 C29 1.346(3) . ?
N8 H8 0.8800 . ?
N8 N7 1.381(3) . ?
N8 C9 1.343(3) . ?
N7 C6 1.295(4) . ?
C29 S29 1.711(3) . ?
C9 S9 1.713(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C26' H26A 0.9800 . ?
C26' H26B 0.9800 . ?
C26' H26C 0.9800 . ?
C26' C26 1.497(4) . ?
C23 H23 0.9500 . ?
C23 H23A 0.9500 . ?
C23 C24 1.398(4) . ?
C23 C22 1.441(16) . ?
C23 C22A 1.277(19) . ?
C25 C26 1.456(3) . ?
C25 C24 1.3603(10) . ?
C25 S21A 1.7198(10) . ?
C24 H24 0.9500 . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C6' C6 1.509(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.3606(10) . ?
C4 C3 1.424(10) . ?
C5 C6 1.443(4) . ?
C5 C4A 1.3603(10) . ?
C5 S1A 1.7216(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.349(10) . ?
C22 H22 0.9500 . ?
C3 H3 0.9500 . ?
S21A C22A 1.717(10) . ?
C22A H22A 0.9500 . ?
C4A H4A 0.9500 . ?
C4A C3A 1.432(12) . ?
S1A C2A 1.701(2) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.334(13) . ?
C3A H3A 0.9500 . ?

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
Br1 Bi1 Br1 91.719(7) . 2_666 ?
Br2 Bi1 Br1 85.401(8) . . ?
Br2 Bi1 Br1 170.134(9) . 2_666 ?
Br2 Bi1 Br3 96.411(9) . . ?
Br2 Bi1 S9 88.433(17) . . ?
Br2 Bi1 S29 91.480(16) . . ?
Br3 Bi1 Br1 174.717(9) . . ?
Br3 Bi1 Br1 85.669(8) . 2_666 ?
Br3 Bi1 S9 98.692(15) . . ?
Br3 Bi1 S29 83.069(15) . . ?
S9 Bi1 Br1 76.362(15) . . ?
S9 Bi1 Br1 81.716(16) . 2_666 ?
S9 Bi1 S29 178.236(19) . . ?
S29 Bi1 Br1 98.349(16) . 2_666 ?
S29 Bi1 Br1 101.874(15) . . ?
Bi1 Br1 Bi1 88.282(7) . 2_666 ?
C2 S1 C5 90.9(5) . . ?
C22 S21 C25 94.4(7) . . ?
C11 N10 H10 117.7 . . ?
C9 N10 H10 117.7 . . ?
C9 N10 C11 124.6(2) . . ?
C26 N27 N28 117.7(3) . . ?
C29 N30 H30 117.7 . . ?
C29 N30 C31 124.6(2) . . ?
C31 N30 H30 117.7 . . ?
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 . . ?
N27 N28 H28 121.2 . . ?
C29 N28 N27 117.5(2) . . ?
C29 N28 H28 121.2 . . ?
N7 N8 H8 121.4 . . ?
C9 N8 H8 121.4 . . ?
C9 N8 N7 117.1(3) . . ?
C6 N7 N8 117.0(3) . . ?
N30 C29 N28 117.8(2) . . ?
N30 C29 S29 122.6(2) . . ?
N28 C29 S29 119.6(2) . . ?
N10 C9 N8 117.8(2) . . ?
N10 C9 S9 121.5(2) . . ?
N8 C9 S9 120.6(2) . . ?
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 . . ?
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 . . ?
C24 C23 H23 123.6 . . ?
C24 C23 H23A 125.2 . . ?
C24 C23 C22 112.8(5) . . ?
C22 C23 H23 123.6 . . ?
C22A C23 H23A 125.2 . . ?
C22A C23 C24 109.7(6) . . ?
C26 C25 S21 120.1(3) . . ?
C26 C25 S21A 120.6(3) . . ?
C24 C25 S21 110.4(3) . . ?
C24 C25 C26 128.7(2) . . ?
C24 C25 S21A 110.7(3) . . ?
N27 C26 C26' 125.0(3) . . ?
N27 C26 C25 115.2(3) . . ?
C25 C26 C26' 119.8(2) . . ?
C23 C24 H24 123.1 . . ?
C25 C24 C23 113.9(3) . . ?
C25 C24 H24 123.1 . . ?
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 . . ?
C5 C4 H4 124.6 . . ?
C5 C4 C3 110.9(7) . . ?
C3 C4 H4 124.6 . . ?
C4 C5 S1 112.8(5) . . ?
C4 C5 C6 124.7(5) . . ?
C6 C5 S1 122.5(3) . . ?
C6 C5 S1A 117.7(3) . . ?
C4A C5 C6 135.1(7) . . ?
C4A C5 S1A 107.2(7) . . ?
N7 C6 C6' 124.3(3) . . ?
N7 C6 C5 116.1(3) . . ?
C5 C6 C6' 119.6(2) . . ?
C9 S9 Bi1 108.62(10) . . ?
C29 S29 Bi1 105.96(9) . . ?
S1 C2 H2 124.2 . . ?
C3 C2 S1 111.7(8) . . ?
C3 C2 H2 124.2 . . ?
S21 C22 H22 126.1 . . ?
C23 C22 S21 107.8(9) . . ?
C23 C22 H22 126.1 . . ?
C4 C3 H3 123.2 . . ?
C2 C3 C4 113.7(9) . . ?
C2 C3 H3 123.2 . . ?
C22A S21A C25 88.1(7) . . ?
C23 C22A S21A 116.7(11) . . ?
C23 C22A H22A 121.6 . . ?
S21A C22A H22A 121.6 . . ?
C5 C4A H4A 122.3 . . ?
C5 C4A C3A 115.3(10) . . ?
C3A C4A H4A 122.3 . . ?
C5 S1A C2A 94.6(7) . . ?
S1A C2A H2A 124.6 . . ?
C3A C2A S1A 110.7(9) . . ?
C3A C2A H2A 124.6 . . ?
C4A C3A H3A 124.0 . . ?
C2A C3A C4A 112.1(10) . . ?
C2A C3A H3A 124.0 . . ?

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
S1 C5 C6 N7 -3.1(5) . . . . ?
S1 C5 C6 C6' 176.3(4) . . . . ?
S1 C2 C3 C4 0(3) . . . . ?
S21 C25 C26 N27 0.3(4) . . . . ?
S21 C25 C26 C26' 179.6(3) . . . . ?
S21 C25 C24 C23 5.9(4) . . . . ?
N10 C9 S9 Bi1 -132.6(2) . . . . ?
N27 N28 C29 N30 -1.4(4) . . . . ?
N27 N28 C29 S29 179.35(18) . . . . ?
N30 C29 S29 Bi1 129.2(2) . . . . ?
C11 N10 C9 N8 -178.1(3) . . . . ?
C11 N10 C9 S9 5.1(4) . . . . ?
N28 N27 C26 C26' 0.6(4) . . . . ?
N28 N27 C26 C25 179.9(2) . . . . ?
N28 C29 S29 Bi1 -51.6(2) . . . . ?
N8 N7 C6 C6' -0.4(4) . . . . ?
N8 N7 C6 C5 179.0(2) . . . . ?
N8 C9 S9 Bi1 50.7(2) . . . . ?
N7 N8 C9 N10 4.3(4) . . . . ?
N7 N8 C9 S9 -178.84(18) . . . . ?
C9 N8 N7 C6 173.2(3) . . . . ?
C31 N30 C29 N28 -176.5(2) . . . . ?
C31 N30 C29 S29 2.7(4) . . . . ?
C25 S21 C22 C23 -4.1(7) . . . . ?
C25 S21A C22A C23 5.3(8) . . . . ?
C26 N27 N28 C29 178.5(2) . . . . ?
C26 C25 C24 C23 175.6(3) . . . . ?
C26 C25 S21A C22A 179.0(4) . . . . ?
C24 C23 C22 S21 8.1(9) . . . . ?
C24 C23 C22A S21A -9.9(9) . . . . ?
C24 C25 C26 N27 -168.5(3) . . . . ?
C24 C25 C26 C26' 10.9(4) . . . . ?
C24 C25 S21A C22A 1.2(5) . . . . ?
C4 C5 C6 N7 178.2(13) . . . . ?
C4 C5 C6 C6' -2.4(13) . . . . ?
C5 S1 C2 C3 1(2) . . . . ?
C5 C4 C3 C2 -1(3) . . . . ?
C5 C4A C3A C2A -1(3) . . . . ?
C5 S1A C2A C3A -2(3) . . . . ?
C6 C5 C4A C3A -178.3(12) . . . . ?
C6 C5 S1A C2A 179.6(13) . . . . ?
C2 S1 C5 C4 -1.6(16) . . . . ?
C2 S1 C5 C6 179.6(11) . . . . ?
C22 S21 C25 C26 -171.5(5) . . . . ?
C22 S21 C25 C24 -0.9(5) . . . . ?
C22 C23 C24 C25 -9.3(7) . . . . ?
C3 C4 C5 S1 2(2) . . . . ?
C3 C4 C5 C6 -179.5(13) . . . . ?
S21A C25 C26 N27 14.2(4) . . . . ?
S21A C25 C26 C26' -166.4(3) . . . . ?
S21A C25 C24 C23 -6.9(4) . . . . ?
C22A C23 C24 C25 10.7(7) . . . . ?
C4A C5 C6 N7 166.6(16) . . . . ?
C4A C5 C6 C6' -14.0(16) . . . . ?
C4A C5 S1A C2A 1.8(18) . . . . ?
S1A C5 C6 N7 -10.5(5) . . . . ?
S1A C5 C6 C6' 169.0(4) . . . . ?
S1A C5 C4A C3A -1(2) . . . . ?
S1A C2A C3A C4A 2(3) . . . . ?

_olex2_date_sample_data_collection 2022-10-11
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.378
_oxdiff_exptl_absorpt_empirical_full_min 0.660
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ibo_83_lt_spr
_database_code_depnum_ccdc_archive 'CCDC 2250671'
loop_
_audit_author_name
_audit_author_address
'Anita Grzeskiewicz'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-03-22 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2023-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H27 Bi Cl3 N9 S6'
_chemical_formula_sum            'C21 H27 Bi Cl3 N9 S6'
_chemical_formula_weight         913.20
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8136(3)
_cell_length_b                   12.7560(7)
_cell_length_c                   17.6388(11)
_cell_angle_alpha                70.310(5)
_cell_angle_beta                 84.830(4)
_cell_angle_gamma                88.196(4)
_cell_volume                     1648.53(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5450
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.8250
_cell_measurement_theta_min      4.0440
_shelx_estimated_absorpt_T_max   0.380
_shelx_estimated_absorpt_T_min   0.198
_exptl_absorpt_coefficient_mu    6.001
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.840
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10860
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.912
_diffrn_reflns_theta_min         3.225
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2413
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00   3.00   1.00    7.50    --  -29.93 -57.00  60.00   38
  2  ω    -20.00   6.00   1.00    7.50    --  -29.93 -99.00 120.00   26
  3  ω    -57.00  81.00   1.00    7.50    --   30.40 -57.00 150.00  138
  4  ω     -4.00 107.00   1.00    7.50    --   30.40  57.00   0.00  111
  5  ω     58.00  83.00   1.00    2.06    --    0.23 -37.00 -90.00   25
  6  ω     12.00  37.00   1.00    2.06    --    0.23 -37.00 -90.00   25
  7  ω    -15.00 131.00   1.00    7.50    --   30.40  77.00  60.00  146
  8  ω     34.00  59.00   1.00    2.06    --    0.23-178.00 -30.00   25
  9  ω     71.00 103.00   1.00    2.06    --    0.23-178.00 -30.00   32
 10  ω    -44.00   1.00   1.00    7.50    --   30.40 125.00-150.00   45
 11  ω    -88.00 -63.00   1.00    2.06    --    0.23 -37.00 -90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0256221000
_diffrn_orient_matrix_UB_12      -0.0301519000
_diffrn_orient_matrix_UB_13      0.0390108000
_diffrn_orient_matrix_UB_21      -0.0086052000
_diffrn_orient_matrix_UB_22      0.0489159000
_diffrn_orient_matrix_UB_23      0.0106418000
_diffrn_orient_matrix_UB_31      -0.0870484000
_diffrn_orient_matrix_UB_32      -0.0136341000
_diffrn_orient_matrix_UB_33      0.0142176000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6061
_reflns_number_total             6403
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.007
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0198
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+0.1637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0442
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 N28(H28), N8(H8), N48(H48), C44(H44), C4(H4), C22(H22), C24(H24), C2(H2),
 C3(H3), C42(H42), C43(H43), C23(H23)
2.b X=CH2 refined with riding coordinates:
 N30(H30A,H30B), N10(H10A,H10B), N50(H50A,H50B)
2.c Idealised Me refined as rotating group:
 C26'(H26A,H26B,H26C), C46'(H46A,H46B,H46C), C6'(H6'A,H6'B,H6'C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.46669(2) 0.81172(2) 0.35414(2) 0.01109(4) Uani 1 1 d . . . . .
Cl1 Cl 0.55888(9) 0.87304(7) 0.19673(4) 0.01995(16) Uani 1 1 d . . . . .
Cl2 Cl 0.66745(8) 0.62139(6) 0.40917(4) 0.01512(15) Uani 1 1 d . . . . .
Cl3 Cl 0.24442(10) 0.97071(7) 0.34472(5) 0.02330(17) Uani 1 1 d . . . . .
S29 S 0.38844(10) 0.79147(7) 0.52165(4) 0.02013(17) Uani 1 1 d . . . . .
S9 S 0.22161(10) 0.66089(7) 0.32769(4) 0.01961(17) Uani 1 1 d . . . . .
S49 S 0.73870(10) 0.94637(6) 0.34343(4) 0.01893(17) Uani 1 1 d . . . . .
S41 S 0.99478(10) 0.75727(7) 0.71813(5) 0.02058(17) Uani 1 1 d . . . . .
S1 S -0.16226(9) 0.86796(7) -0.01080(5) 0.02012(17) Uani 1 1 d . . . . .
S21 S 0.71418(12) 0.46883(7) 0.85829(5) 0.0287(2) Uani 1 1 d . . . . .
N30 N 0.5513(3) 0.6021(2) 0.59770(14) 0.0175(5) Uani 1 1 d . . . . .
H30A H 0.597508 0.556519 0.640275 0.021 Uiso 1 1 calc R U . . .
H30B H 0.547290 0.583372 0.554232 0.021 Uiso 1 1 calc R U . . .
N28 N 0.4960(3) 0.7245(2) 0.66601(14) 0.0161(5) Uani 1 1 d . . . . .
H28 H 0.457517 0.789238 0.667834 0.019 Uiso 1 1 calc R U . . .
N8 N 0.1906(3) 0.7725(2) 0.17223(13) 0.0143(5) Uani 1 1 d . . . . .
H8 H 0.303369 0.777823 0.165694 0.017 Uiso 1 1 calc R U . . .
N48 N 0.8572(3) 0.8060(2) 0.47752(14) 0.0151(5) Uani 1 1 d . . . . .
H48 H 0.863412 0.755796 0.453236 0.018 Uiso 1 1 calc R U . . .
N10 N -0.0602(3) 0.7299(2) 0.25202(15) 0.0204(6) Uani 1 1 d . . . . .
H10A H -0.115828 0.760677 0.208662 0.024 Uiso 1 1 calc R U . . .
H10B H -0.117724 0.700957 0.299531 0.024 Uiso 1 1 calc R U . . .
N47 N 0.9063(3) 0.7809(2) 0.55549(14) 0.0136(5) Uani 1 1 d . . . . .
N7 N 0.0920(3) 0.8104(2) 0.10708(14) 0.0138(5) Uani 1 1 d . . . . .
N27 N 0.5653(3) 0.6485(2) 0.73218(14) 0.0166(5) Uani 1 1 d . . . . .
N50 N 0.8001(3) 0.9804(2) 0.47881(16) 0.0269(7) Uani 1 1 d . . . . .
H50A H 0.837027 0.960517 0.527367 0.032 Uiso 1 1 calc R U . . .
H50B H 0.763176 1.048710 0.455871 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4883(3) 0.6979(2) 0.59902(17) 0.0150(6) Uani 1 1 d . . . . .
C49 C 0.8003(3) 0.9085(2) 0.44085(17) 0.0147(6) Uani 1 1 d . . . . .
C26' C 0.5011(4) 0.7849(3) 0.80255(19) 0.0221(7) Uani 1 1 d . . . . .
H26A H 0.583577 0.844093 0.773253 0.033 Uiso 1 1 calc R U . . .
H26B H 0.486695 0.779060 0.859595 0.033 Uiso 1 1 calc R U . . .
H26C H 0.390158 0.802478 0.779225 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1081(4) 0.7273(2) 0.24586(17) 0.0139(6) Uani 1 1 d . . . . .
C44 C 1.1175(4) 0.5708(3) 0.71328(18) 0.0210(7) Uani 1 1 d . . . . .
H44 H 1.151652 0.510147 0.695513 0.025 Uiso 1 1 calc R U . . .
C46' C 1.0176(4) 0.6027(2) 0.54414(17) 0.0179(7) Uani 1 1 d . . . . .
H46A H 0.911461 0.563174 0.545134 0.027 Uiso 1 1 calc R U . . .
H46B H 1.103517 0.549352 0.571910 0.027 Uiso 1 1 calc R U . . .
H46C H 1.061548 0.640900 0.487986 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5664(4) 0.6766(3) 0.79577(17) 0.0158(6) Uani 1 1 d . . . . .
C46 C 0.9813(3) 0.6863(2) 0.58588(17) 0.0127(6) Uani 1 1 d . . . . .
C45 C 1.0336(3) 0.6623(2) 0.66780(17) 0.0150(6) Uani 1 1 d . . . . .
C6 C 0.1701(4) 0.8504(2) 0.03571(17) 0.0137(6) Uani 1 1 d . . . . .
C4 C 0.1024(4) 0.9268(2) -0.11268(17) 0.0161(6) Uani 1 1 d . . . . .
H4 H 0.217503 0.940121 -0.135960 0.019 Uiso 1 1 calc R U . . .
C22 C 0.7930(5) 0.4329(3) 0.9510(2) 0.0320(8) Uani 1 1 d . . . . .
H22 H 0.847451 0.363759 0.976151 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6827(4) 0.6073(3) 0.93538(19) 0.0257(8) Uani 1 1 d . . . . .
H24 H 0.654097 0.671174 0.950184 0.031 Uiso 1 1 calc R U . . .
C2 C -0.1923(4) 0.9230(3) -0.11192(19) 0.0209(7) Uani 1 1 d . . . . .
H2 H -0.302037 0.932910 -0.132620 0.025 Uiso 1 1 calc R U . . .
C3 C -0.0435(4) 0.9504(3) -0.15866(18) 0.0206(7) Uani 1 1 d . . . . .
H3 H -0.036549 0.982075 -0.215913 0.025 Uiso 1 1 calc R U . . .
C6' C 0.3612(4) 0.8621(3) 0.01669(18) 0.0194(7) Uani 1 1 d . . . . .
H6'A H 0.409711 0.893443 0.053736 0.029 Uiso 1 1 calc R U . . .
H6'B H 0.386505 0.911719 -0.039078 0.029 Uiso 1 1 calc R U . . .
H6'C H 0.412257 0.788786 0.022989 0.029 Uiso 1 1 calc R U . . .
C5 C 0.0584(3) 0.8825(2) -0.03077(17) 0.0146(6) Uani 1 1 d . . . . .
C42 C 1.0888(4) 0.6711(3) 0.80065(19) 0.0247(7) Uani 1 1 d . . . . .
H42 H 1.098150 0.688250 0.848498 0.030 Uiso 1 1 calc R U . . .
C43 C 1.1484(4) 0.5756(3) 0.79009(19) 0.0268(8) Uani 1 1 d . . . . .
H43 H 1.204519 0.518407 0.829610 0.032 Uiso 1 1 calc R U . . .
C25 C 0.6443(4) 0.5960(3) 0.86380(18) 0.0179(7) Uani 1 1 d . . . . .
C23 C 0.7696(5) 0.5131(3) 0.9844(2) 0.0332(9) Uani 1 1 d . . . . .
H23 H 0.807187 0.507258 1.035426 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.6554(7) . ?
Bi1 Cl2 2.7827(7) . ?
Bi1 Cl3 2.6000(7) . ?
Bi1 S29 2.8880(8) . ?
Bi1 S9 2.9299(8) . ?
Bi1 S49 2.7280(8) . ?
S29 C29 1.712(3) . ?
S9 C9 1.717(3) . ?
S49 C49 1.730(3) . ?
S41 C45 1.732(3) . ?
S41 C42 1.712(3) . ?
S1 C2 1.718(3) . ?
S1 C5 1.731(3) . ?
S21 C22 1.710(3) . ?
S21 C25 1.726(3) . ?
N30 H30A 0.8800 . ?
N30 H30B 0.8800 . ?
N30 C29 1.309(4) . ?
N28 H28 0.8800 . ?
N28 N27 1.383(3) . ?
N28 C29 1.341(4) . ?
N8 H8 0.8800 . ?
N8 N7 1.382(3) . ?
N8 C9 1.343(3) . ?
N48 H48 0.8800 . ?
N48 N47 1.390(3) . ?
N48 C49 1.332(4) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N10 C9 1.310(3) . ?
N47 C46 1.290(4) . ?
N7 C6 1.291(3) . ?
N27 C26 1.288(4) . ?
N50 H50A 0.8800 . ?
N50 H50B 0.8800 . ?
N50 C49 1.304(4) . ?
C26' H26A 0.9800 . ?
C26' H26B 0.9800 . ?
C26' H26C 0.9800 . ?
C26' C26 1.497(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.361(4) . ?
C44 C43 1.419(4) . ?
C46' H46A 0.9800 . ?
C46' H46B 0.9800 . ?
C46' H46C 0.9800 . ?
C46' C46 1.493(4) . ?
C26 C25 1.459(4) . ?
C46 C45 1.466(4) . ?
C6 C6' 1.502(4) . ?
C6 C5 1.464(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.424(4) . ?
C4 C5 1.378(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.342(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(4) . ?
C24 C23 1.417(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.347(4) . ?
C3 H3 0.9500 . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.355(5) . ?
C43 H43 0.9500 . ?
C23 H23 0.9500 . ?

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 100.00(2) . . ?
Cl1 Bi1 S29 168.02(2) . . ?
Cl1 Bi1 S9 86.71(2) . . ?
Cl1 Bi1 S49 79.74(2) . . ?
Cl2 Bi1 S29 86.91(2) . . ?
Cl2 Bi1 S9 84.48(2) . . ?
Cl3 Bi1 Cl1 95.96(2) . . ?
Cl3 Bi1 Cl2 163.94(2) . . ?
Cl3 Bi1 S29 77.68(2) . . ?
Cl3 Bi1 S9 94.71(2) . . ?
Cl3 Bi1 S49 92.93(3) . . ?
S29 Bi1 S9 103.79(2) . . ?
S49 Bi1 Cl2 91.67(2) . . ?
S49 Bi1 S29 90.36(2) . . ?
S49 Bi1 S9 165.07(2) . . ?
C29 S29 Bi1 123.17(10) . . ?
C9 S9 Bi1 111.37(10) . . ?
C49 S49 Bi1 104.84(10) . . ?
C42 S41 C45 91.16(15) . . ?
C2 S1 C5 91.44(14) . . ?
C22 S21 C25 91.50(16) . . ?
H30A N30 H30B 120.0 . . ?
C29 N30 H30A 120.0 . . ?
C29 N30 H30B 120.0 . . ?
N27 N28 H28 120.5 . . ?
C29 N28 H28 120.5 . . ?
C29 N28 N27 119.0(2) . . ?
N7 N8 H8 121.2 . . ?
C9 N8 H8 121.2 . . ?
C9 N8 N7 117.6(2) . . ?
N47 N48 H48 121.2 . . ?
C49 N48 H48 121.2 . . ?
C49 N48 N47 117.7(2) . . ?
H10A N10 H10B 120.0 . . ?
C9 N10 H10A 120.0 . . ?
C9 N10 H10B 120.0 . . ?
C46 N47 N48 116.6(2) . . ?
C6 N7 N8 118.1(2) . . ?
C26 N27 N28 116.8(2) . . ?
H50A N50 H50B 120.0 . . ?
C49 N50 H50A 120.0 . . ?
C49 N50 H50B 120.0 . . ?
N30 C29 S29 124.5(2) . . ?
N30 C29 N28 118.8(3) . . ?
N28 C29 S29 116.7(2) . . ?
N48 C49 S49 120.4(2) . . ?
N50 C49 S49 121.3(2) . . ?
N50 C49 N48 118.3(3) . . ?
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 . . ?
N8 C9 S9 120.2(2) . . ?
N10 C9 S9 121.6(2) . . ?
N10 C9 N8 118.0(3) . . ?
C45 C44 H44 123.6 . . ?
C45 C44 C43 112.7(3) . . ?
C43 C44 H44 123.6 . . ?
H46A C46' H46B 109.5 . . ?
H46A C46' H46C 109.5 . . ?
H46B C46' H46C 109.5 . . ?
C46 C46' H46A 109.5 . . ?
C46 C46' H46B 109.5 . . ?
C46 C46' H46C 109.5 . . ?
N27 C26 C26' 124.9(3) . . ?
N27 C26 C25 115.5(3) . . ?
C25 C26 C26' 119.5(3) . . ?
N47 C46 C46' 125.1(3) . . ?
N47 C46 C45 115.5(3) . . ?
C45 C46 C46' 119.3(3) . . ?
C44 C45 S41 111.3(2) . . ?
C44 C45 C46 127.9(3) . . ?
C46 C45 S41 120.8(2) . . ?
N7 C6 C6' 125.6(3) . . ?
N7 C6 C5 115.2(2) . . ?
C5 C6 C6' 119.1(2) . . ?
C3 C4 H4 123.7 . . ?
C5 C4 H4 123.7 . . ?
C5 C4 C3 112.6(3) . . ?
S21 C22 H22 123.7 . . ?
C23 C22 S21 112.6(3) . . ?
C23 C22 H22 123.7 . . ?
C25 C24 H24 123.8 . . ?
C25 C24 C23 112.4(3) . . ?
C23 C24 H24 123.8 . . ?
S1 C2 H2 123.7 . . ?
C3 C2 S1 112.7(2) . . ?
C3 C2 H2 123.7 . . ?
C4 C3 H3 123.8 . . ?
C2 C3 C4 112.5(3) . . ?
C2 C3 H3 123.8 . . ?
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 C5 S1 120.2(2) . . ?
C4 C5 S1 110.8(2) . . ?
C4 C5 C6 129.0(3) . . ?
S41 C42 H42 123.8 . . ?
C43 C42 S41 112.5(2) . . ?
C43 C42 H42 123.8 . . ?
C44 C43 H43 123.8 . . ?
C42 C43 C44 112.3(3) . . ?
C42 C43 H43 123.8 . . ?
C26 C25 S21 120.2(2) . . ?
C24 C25 S21 110.7(2) . . ?
C24 C25 C26 129.0(3) . . ?
C22 C23 C24 112.7(3) . . ?
C22 C23 H23 123.6 . . ?
C24 C23 H23 123.6 . . ?

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 S29 C29 N30 -28.8(3) . . . . ?
Bi1 S29 C29 N28 153.56(17) . . . . ?
Bi1 S9 C9 N8 59.9(2) . . . . ?
Bi1 S9 C9 N10 -124.2(2) . . . . ?
Bi1 S49 C49 N48 62.8(2) . . . . ?
Bi1 S49 C49 N50 -120.5(2) . . . . ?
S41 C42 C43 C44 -0.2(4) . . . . ?
S1 C2 C3 C4 0.2(4) . . . . ?
S21 C22 C23 C24 1.0(4) . . . . ?
N28 N27 C26 C26' -0.9(4) . . . . ?
N28 N27 C26 C25 -178.5(2) . . . . ?
N8 N7 C6 C6' -1.4(4) . . . . ?
N8 N7 C6 C5 176.3(2) . . . . ?
N48 N47 C46 C46' -0.4(4) . . . . ?
N48 N47 C46 C45 179.3(2) . . . . ?
N47 N48 C49 S49 179.38(19) . . . . ?
N47 N48 C49 N50 2.6(4) . . . . ?
N47 C46 C45 S41 0.0(4) . . . . ?
N47 C46 C45 C44 -178.5(3) . . . . ?
N7 N8 C9 S9 170.79(19) . . . . ?
N7 N8 C9 N10 -5.3(4) . . . . ?
N7 C6 C5 S1 1.1(4) . . . . ?
N7 C6 C5 C4 -179.8(3) . . . . ?
N27 N28 C29 S29 175.8(2) . . . . ?
N27 N28 C29 N30 -1.9(4) . . . . ?
N27 C26 C25 S21 -4.3(4) . . . . ?
N27 C26 C25 C24 171.5(3) . . . . ?
C29 N28 N27 C26 -178.5(3) . . . . ?
C49 N48 N47 C46 -171.4(3) . . . . ?
C26' C26 C25 S21 177.9(2) . . . . ?
C26' C26 C25 C24 -6.2(5) . . . . ?
C9 N8 N7 C6 -177.6(3) . . . . ?
C46' C46 C45 S41 179.7(2) . . . . ?
C46' C46 C45 C44 1.2(4) . . . . ?
C45 S41 C42 C43 0.7(3) . . . . ?
C45 C44 C43 C42 -0.6(4) . . . . ?
C22 S21 C25 C26 176.6(3) . . . . ?
C22 S21 C25 C24 0.0(3) . . . . ?
C2 S1 C5 C6 178.5(2) . . . . ?
C2 S1 C5 C4 -0.8(2) . . . . ?
C3 C4 C5 S1 1.0(3) . . . . ?
C3 C4 C5 C6 -178.2(3) . . . . ?
C6' C6 C5 S1 179.0(2) . . . . ?
C6' C6 C5 C4 -1.9(5) . . . . ?
C5 S1 C2 C3 0.3(3) . . . . ?
C5 C4 C3 C2 -0.8(4) . . . . ?
C42 S41 C45 C44 -1.0(2) . . . . ?
C42 S41 C45 C46 -179.7(2) . . . . ?
C43 C44 C45 S41 1.1(3) . . . . ?
C43 C44 C45 C46 179.7(3) . . . . ?
C25 S21 C22 C23 -0.6(3) . . . . ?
C25 C24 C23 C22 -1.0(5) . . . . ?
C23 C24 C25 S21 0.5(4) . . . . ?
C23 C24 C25 C26 -175.7(3) . . . . ?

_olex2_date_sample_data_collection 2021-04-28
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.509
_oxdiff_exptl_absorpt_empirical_full_min 0.778
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ibo_86_lt_sm_f
_database_code_depnum_ccdc_archive 'CCDC 2250669'
loop_
_audit_author_name
_audit_author_address
'Anita Grzeskiewicz'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2023-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H36 Bi2 I6 N12 S8'
_chemical_formula_sum            'C28 H36 Bi2 I6 N12 S8'
_chemical_formula_weight         1976.53
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6012(4)
_cell_length_b                   11.3117(4)
_cell_length_c                   11.8373(4)
_cell_angle_alpha                97.356(3)
_cell_angle_beta                 113.144(3)
_cell_angle_gamma                100.017(3)
_cell_volume                     1254.76(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8894
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.2740
_cell_measurement_theta_min      3.4040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             900
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

_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5198
_reflns_number_total             5499
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.113
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ibo91_lt_sm_f
_database_code_depnum_ccdc_archive 'CCDC 2250670'
loop_
_audit_author_name
_audit_author_address
'Anita Grzeskiewicz'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2023-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H36 Bi2 Br6 N12 S8'
_chemical_formula_sum            'C28 H36 Bi2 Br6 N12 S8'
_chemical_formula_weight         1694.59
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3573(7)
_cell_length_b                   11.2631(8)
_cell_length_c                   11.6777(8)
_cell_angle_alpha                96.698(6)
_cell_angle_beta                 114.671(7)
_cell_angle_gamma                100.972(6)
_cell_volume                     1185.57(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4017
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.2350
_cell_measurement_theta_min      3.5500
_shelx_estimated_absorpt_T_max   0.112
_shelx_estimated_absorpt_T_min   0.042
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
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

_exptl_crystal_size_max          0.675
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.303
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4731
_reflns_number_total             4968
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.289
_refine_diff_density_min         -1.961
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.119
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ibo_82_lt2
_database_code_depnum_ccdc_archive 'CCDC 2250672'
loop_
_audit_author_name
_audit_author_address
'Anita Grzeskiewicz'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2023-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C24 H33 Bi Cl3 N9 S6), 0.5(C H4 O), 0.25[CH4O]'
_chemical_formula_sum            'C48.50 H68 Bi2 Cl6 N18 O0.50 S12'
_chemical_formula_weight         1926.58
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0476(4)
_cell_length_b                   14.9502(4)
_cell_length_c                   18.4873(6)
_cell_angle_alpha                96.771(2)
_cell_angle_beta                 96.425(2)
_cell_angle_gamma                95.962(2)
_cell_volume                     3804.25(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12754
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.9550
_cell_measurement_theta_min      4.2570
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.230
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13218
_reflns_number_total             15243
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.031
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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.
;
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 ?

_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
;
