# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_ssd50_200122
_database_code_depnum_ccdc_archive 'CCDC 2153083'
loop_
_audit_author_name
_audit_author_address
'Abinash Pradhan'
;National Institute of Technology Rourkela
India
;
_audit_update_record             
;
2022-02-18 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_audit_creation_date             2022-01-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H6 Bi Br5 O S, 2(C3 H9 S)'
_chemical_formula_sum            'C8 H24 Bi Br5 O S3'
_chemical_formula_weight         840.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         ((CH3)3S)3BiBr6
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'
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                   8.2321(3)
_cell_length_b                   9.2196(3)
_cell_length_c                   15.2213(4)
_cell_angle_alpha                89.117(3)
_cell_angle_beta                 88.201(2)
_cell_angle_gamma                78.949(3)
_cell_volume                     1133.21(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6580
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3690
_cell_measurement_theta_min      2.2400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    2.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             772
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16179
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.067
_diffrn_reflns_theta_min         2.251
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.946
_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  37.00   0.50   37.45    --   10.00  77.00   0.00   52
  2  ω      2.00  37.00   0.50   37.45    --   10.00  77.00 -30.00   70
  3  ω    -79.00  39.00   0.50   37.45    --   10.00 -19.00 -60.00  236
  4  ω    -13.00  12.00   0.50   37.45    --   10.00  82.00-120.00   50
  5  ω    -16.00  33.00   0.50   37.45    --   10.00  82.00-150.00   98
  6  ω     60.00  99.00   0.50   37.45    --   10.00  57.00 150.00   78
  7  ω     54.00  81.00   0.50   37.45    --   10.00  82.00-150.00   54
  8  ω     64.00  99.00   0.50   37.45    --   10.00 -19.00 -60.00   70
  9  ω    -20.00  14.00   0.50   37.45    --   10.00  57.00 -30.00   68
 10  ω    -35.00  33.00   0.50   37.45    --   10.00 -77.00 120.00  136
 11  ω    -20.00  20.00   0.50   37.45    --   10.00  57.00 150.00   80
 12  ω    -16.00  73.00   0.50   37.45    --  -10.20  82.00-180.00  178
 13  ω    -84.00  17.00   0.50   37.45    --  -10.20 -82.00 -60.00  202
 14  ω    -43.00  13.00   0.50   37.45    --  -10.20 -82.00  30.00  112
 15  ω    -37.00   7.00   0.50   37.45    --  -10.20 -82.00-150.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0310307000
_diffrn_orient_matrix_UB_12      -0.0724251000
_diffrn_orient_matrix_UB_13      0.0158873000
_diffrn_orient_matrix_UB_21      0.0111150000
_diffrn_orient_matrix_UB_22      -0.0259909000
_diffrn_orient_matrix_UB_23      -0.0438073000
_diffrn_orient_matrix_UB_31      0.0814081000
_diffrn_orient_matrix_UB_32      0.0149746000
_diffrn_orient_matrix_UB_33      -0.0015327000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3788
_reflns_number_total             4716
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.834
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4716
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.068
_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)+(0.0369P)²+4.9600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1004
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S009-C00C \\sim S0-C1
 with sigma of 0.02
 S009-C00D \\sim S0-C2
 with sigma of 0.02
 S009-C00G \\sim S0-C3
 with sigma of 0.02
 C00C-C00G \\sim C1-C3
 with sigma of 0.04
 C00D-C00G \\sim C2-C3
 with sigma of 0.04
 C00C-C00D \\sim C1-C2
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C2 \\sim S0 \\sim C1 \\sim C3: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
S0 \\sim C1 \\sim C2 \\sim C3: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C00C \\sim S009 \\sim C00D \\sim C00G: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C2, S0, C1, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00C, S009, C00D, C00G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S0, C1, C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S0)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(1)
 Sof(S009)=Sof(C00C)=Sof(H00M)=Sof(H00N)=Sof(H00O)=Sof(C00D)=Sof(H00P)=
 Sof(H00Q)=Sof(H00R)=Sof(C00G)=Sof(H00S)=Sof(H00T)=Sof(H00U)=FVAR(1)
6.a Me refined with riding coordinates:
 C00C(H00M,H00N,H00O), C00D(H00P,H00Q,H00R), C00G(H00S,H00T,H00U), C1(H1A,H1B,
 H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
6.b Idealised Me refined as rotating group:
 C00B(H00D,H00E,H00F), C00E(H00G,H00H,H00I), C00F(H00J,H00K,H00L), C00H(H00A,
 H00B,H00C), C11(H11A,H11B,H11C)
;
_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
Bi01 Bi 0.26337(4) 0.75242(3) 0.25020(2) 0.03648(11) Uani 1 1 d . . . . .
Br02 Br 0.29271(13) 0.80027(11) 0.06567(6) 0.0606(3) Uani 1 1 d . . . . .
Br03 Br -0.00955(12) 0.97385(10) 0.27263(7) 0.0590(3) Uani 1 1 d . . . . .
Br04 Br 0.27306(14) 0.66045(11) 0.43038(6) 0.0608(3) Uani 1 1 d . . . . .
Br05 Br 0.05869(13) 0.54385(10) 0.21545(7) 0.0599(3) Uani 1 1 d . . . . .
Br06 Br 0.46728(13) 0.96211(11) 0.28638(7) 0.0633(3) Uani 1 1 d . . . . .
S007 S -0.2923(3) 0.7873(3) 0.51589(17) 0.0588(6) Uani 1 1 d . . . . .
S008 S 0.5171(3) 0.3878(3) 0.25038(18) 0.0614(7) Uani 1 1 d . . . . .
S009 S 0.7156(4) 0.7921(4) -0.0121(2) 0.0517(12) Uani 0.722(8) 1 d D U P A 1
O00A O 0.5131(8) 0.5486(7) 0.2272(5) 0.071(2) Uani 1 1 d . . . . .
C00B C -0.2235(14) 0.6789(10) 0.4233(6) 0.065(3) Uani 1 1 d . . . . .
H00D H -0.291452 0.714515 0.374467 0.098 Uiso 1 1 calc R U . . .
H00E H -0.230768 0.577966 0.435787 0.098 Uiso 1 1 calc R U . . .
H00F H -0.110569 0.685103 0.409032 0.098 Uiso 1 1 calc R U . . .
C00C C 0.9077(19) 0.7900(16) -0.0710(11) 0.079(5) Uani 0.722(8) 1 d D U P A 1
H00M H 0.911747 0.887711 -0.092605 0.119 Uiso 0.722(8) 1 calc R U P A 1
H00N H 0.997952 0.757704 -0.032520 0.119 Uiso 0.722(8) 1 calc R U P A 1
H00O H 0.916426 0.723537 -0.119632 0.119 Uiso 0.722(8) 1 calc R U P A 1
C00D C 0.736(5) 0.607(2) 0.0201(18) 0.079(8) Uani 0.722(8) 1 d D U P A 1
H00P H 0.721641 0.548343 -0.029741 0.118 Uiso 0.722(8) 1 calc R U P A 1
H00Q H 0.844863 0.572558 0.042653 0.118 Uiso 0.722(8) 1 calc R U P A 1
H00R H 0.654370 0.597189 0.064868 0.118 Uiso 0.722(8) 1 calc R U P A 1
C00E C -0.2401(17) 0.9575(11) 0.4854(7) 0.086(4) Uani 1 1 d . . . . .
H00G H -0.123789 0.943257 0.471070 0.129 Uiso 1 1 calc R U . . .
H00H H -0.266159 1.025239 0.533397 0.129 Uiso 1 1 calc R U . . .
H00I H -0.301893 0.997134 0.435177 0.129 Uiso 1 1 calc R U . . .
C00F C -0.1434(15) 0.7238(12) 0.5939(7) 0.079(3) Uani 1 1 d . . . . .
H00J H -0.156441 0.627814 0.614851 0.119 Uiso 1 1 calc R U . . .
H00K H -0.157161 0.791174 0.642212 0.119 Uiso 1 1 calc R U . . .
H00L H -0.034896 0.717488 0.567501 0.119 Uiso 1 1 calc R U . . .
C00G C 0.747(4) 0.879(3) 0.0871(12) 0.076(7) Uani 0.722(8) 1 d D U P A 1
H00S H 0.737784 0.982838 0.076922 0.113 Uiso 0.722(8) 1 calc R U P A 1
H00T H 0.664326 0.862350 0.130255 0.113 Uiso 0.722(8) 1 calc R U P A 1
H00U H 0.854819 0.837719 0.108039 0.113 Uiso 0.722(8) 1 calc R U P A 1
C00H C 0.6562(19) 0.3436(13) 0.3334(8) 0.110(5) Uani 1 1 d . . . . .
H00A H 0.760463 0.367944 0.315161 0.165 Uiso 1 1 calc R U . . .
H00B H 0.671190 0.239662 0.346302 0.165 Uiso 1 1 calc R U . . .
H00C H 0.614414 0.398448 0.385115 0.165 Uiso 1 1 calc R U . . .
C11 C 0.647(2) 0.2901(14) 0.1682(8) 0.112(5) Uani 1 1 d . U . . .
H11A H 0.599678 0.313982 0.111790 0.168 Uiso 1 1 calc R U . . .
H11B H 0.658847 0.185874 0.179170 0.168 Uiso 1 1 calc R U . . .
H11C H 0.754079 0.317292 0.168915 0.168 Uiso 1 1 calc R U . . .
S0 S 0.8551(13) 0.7210(11) -0.0039(7) 0.072(4) Uani 0.278(8) 1 d D U P A 2
C1 C 0.748(10) 0.574(6) 0.023(4) 0.064(15) Uani 0.278(8) 1 d D U P A 2
H1A H 0.801041 0.516514 0.070770 0.096 Uiso 0.278(8) 1 calc R U P A 2
H1B H 0.635257 0.614190 0.039426 0.096 Uiso 0.278(8) 1 calc R U P A 2
H1C H 0.750694 0.511675 -0.027464 0.096 Uiso 0.278(8) 1 calc R U P A 2
C2 C 0.738(6) 0.807(4) -0.091(2) 0.087(13) Uani 0.278(8) 1 d D U P A 2
H2A H 0.766005 0.749727 -0.143345 0.131 Uiso 0.278(8) 1 calc R U P A 2
H2B H 0.622048 0.814051 -0.076739 0.131 Uiso 0.278(8) 1 calc R U P A 2
H2C H 0.760793 0.904268 -0.100650 0.131 Uiso 0.278(8) 1 calc R U P A 2
C3 C 0.782(10) 0.845(6) 0.083(3) 0.065(16) Uani 0.278(8) 1 d D U P A 2
H3A H 0.837247 0.810183 0.135698 0.098 Uiso 0.278(8) 1 calc R U P A 2
H3B H 0.803360 0.941221 0.067746 0.098 Uiso 0.278(8) 1 calc R U P A 2
H3C H 0.664616 0.851004 0.091657 0.098 Uiso 0.278(8) 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
Bi01 Br02 2.8465(9) . ?
Bi01 Br03 2.7472(9) . ?
Bi01 Br04 2.8572(9) . ?
Bi01 Br05 2.8541(10) . ?
Bi01 Br06 2.8624(10) . ?
Bi01 O00A 2.525(6) . ?
S007 C00B 1.755(10) . ?
S007 C00E 1.757(10) . ?
S007 C00F 1.746(10) . ?
S008 O00A 1.513(6) . ?
S008 C00H 1.724(10) . ?
S008 C11 1.762(12) . ?
S009 C00C 1.791(14) . ?
S009 C00D 1.749(19) . ?
S009 C00G 1.766(16) . ?
C00B H00D 0.9600 . ?
C00B H00E 0.9600 . ?
C00B H00F 0.9600 . ?
C00C H00M 0.9600 . ?
C00C H00N 0.9600 . ?
C00C H00O 0.9600 . ?
C00D H00P 0.9600 . ?
C00D H00Q 0.9600 . ?
C00D H00R 0.9600 . ?
C00E H00G 0.9600 . ?
C00E H00H 0.9600 . ?
C00E H00I 0.9600 . ?
C00F H00J 0.9600 . ?
C00F H00K 0.9600 . ?
C00F H00L 0.9600 . ?
C00G H00S 0.9600 . ?
C00G H00T 0.9600 . ?
C00G H00U 0.9600 . ?
C00H H00A 0.9600 . ?
C00H H00B 0.9600 . ?
C00H H00C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
S0 C1 1.79(2) . ?
S0 C2 1.75(2) . ?
S0 C3 1.77(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

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
Br02 Bi01 Br04 170.52(3) . . ?
Br02 Bi01 Br05 88.43(3) . . ?
Br02 Bi01 Br06 91.97(3) . . ?
Br03 Bi01 Br02 94.27(3) . . ?
Br03 Bi01 Br04 95.03(3) . . ?
Br03 Bi01 Br05 91.17(3) . . ?
Br03 Bi01 Br06 88.58(3) . . ?
Br04 Bi01 Br06 90.12(3) . . ?
Br05 Bi01 Br04 89.51(3) . . ?
Br05 Bi01 Br06 179.54(3) . . ?
O00A Bi01 Br02 84.93(16) . . ?
O00A Bi01 Br03 179.12(16) . . ?
O00A Bi01 Br04 85.76(16) . . ?
O00A Bi01 Br05 88.46(16) . . ?
O00A Bi01 Br06 91.80(16) . . ?
C00B S007 C00E 101.9(5) . . ?
C00F S007 C00B 103.8(5) . . ?
C00F S007 C00E 101.1(6) . . ?
O00A S008 C00H 106.6(5) . . ?
O00A S008 C11 104.2(5) . . ?
C00H S008 C11 95.3(7) . . ?
C00D S009 C00C 101.2(13) . . ?
C00D S009 C00G 102.4(12) . . ?
C00G S009 C00C 102.2(13) . . ?
S008 O00A Bi01 124.3(4) . . ?
S007 C00B H00D 109.5 . . ?
S007 C00B H00E 109.5 . . ?
S007 C00B H00F 109.5 . . ?
H00D C00B H00E 109.5 . . ?
H00D C00B H00F 109.5 . . ?
H00E C00B H00F 109.5 . . ?
S009 C00C H00M 109.5 . . ?
S009 C00C H00N 109.5 . . ?
S009 C00C H00O 109.5 . . ?
H00M C00C H00N 109.5 . . ?
H00M C00C H00O 109.5 . . ?
H00N C00C H00O 109.5 . . ?
S009 C00D H00P 109.5 . . ?
S009 C00D H00Q 109.5 . . ?
S009 C00D H00R 109.5 . . ?
H00P C00D H00Q 109.5 . . ?
H00P C00D H00R 109.5 . . ?
H00Q C00D H00R 109.5 . . ?
S007 C00E H00G 109.5 . . ?
S007 C00E H00H 109.5 . . ?
S007 C00E H00I 109.5 . . ?
H00G C00E H00H 109.5 . . ?
H00G C00E H00I 109.5 . . ?
H00H C00E H00I 109.5 . . ?
S007 C00F H00J 109.5 . . ?
S007 C00F H00K 109.5 . . ?
S007 C00F H00L 109.5 . . ?
H00J C00F H00K 109.5 . . ?
H00J C00F H00L 109.5 . . ?
H00K C00F H00L 109.5 . . ?
S009 C00G H00S 109.5 . . ?
S009 C00G H00T 109.5 . . ?
S009 C00G H00U 109.5 . . ?
H00S C00G H00T 109.5 . . ?
H00S C00G H00U 109.5 . . ?
H00T C00G H00U 109.5 . . ?
S008 C00H H00A 109.5 . . ?
S008 C00H H00B 109.5 . . ?
S008 C00H H00C 109.5 . . ?
H00A C00H H00B 109.5 . . ?
H00A C00H H00C 109.5 . . ?
H00B C00H H00C 109.5 . . ?
S008 C11 H11A 109.5 . . ?
S008 C11 H11B 109.5 . . ?
S008 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 S0 C1 101(2) . . ?
C2 S0 C3 101(2) . . ?
C3 S0 C1 101(2) . . ?
S0 C1 H1A 109.5 . . ?
S0 C1 H1B 109.5 . . ?
S0 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S0 C2 H2A 109.5 . . ?
S0 C2 H2B 109.5 . . ?
S0 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S0 C3 H3A 109.5 . . ?
S0 C3 H3B 109.5 . . ?
S0 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
C00H S008 O00A Bi01 -114.7(7) . . . . ?
C11 S008 O00A Bi01 145.3(6) . . . . ?


_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 2.196
_oxdiff_exptl_absorpt_empirical_full_min 0.536
