# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2182488'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2022-08-15 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_audit_creation_date             2020-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag Bi I5, C3 H9 S'
_chemical_formula_sum            'C3 H9 Ag Bi I5 S'
_chemical_formula_weight         1028.51
_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 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4976(15)
_cell_length_b                   17.660(3)
_cell_length_c                   10.9308(19)
_cell_angle_alpha                90
_cell_angle_beta                 92.046(14)
_cell_angle_gamma                90
_cell_volume                     1639.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12461
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.91
_cell_measurement_theta_min      4.76
_shelx_estimated_absorpt_T_max   0.524
_shelx_estimated_absorpt_T_min   0.126
_exptl_absorpt_coefficient_mu    105.225
_exptl_absorpt_correction_T_max  0.0148
_exptl_absorpt_correction_T_min  0.0008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    4.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.03362
_exptl_crystal_size_mid          0.01281
_exptl_crystal_size_min          0.00706
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            16999
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         75.512
_diffrn_reflns_theta_min         4.760
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  Stoe_Stadivari_Cu
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2639
_reflns_number_total             3345
_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_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.640
_refine_diff_density_min         -1.653
_refine_diff_density_rms         0.366
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         3345
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.032
_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)+(0.0638P)²+9.1776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Restrained distances
 S1A-C1 \\sim S2B-C1
 with sigma of 0.02
 S1A-C2 \\sim S2B-C2
 with sigma of 0.02
 S1A-C3 \\sim S2B-C3
 with sigma of 0.02
3. Others
 Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(H2BD)=Sof(H2BE)=Sof(H2BF)=Sof(H3BD)=
 Sof(H3BE)=Sof(H3BF)=Sof(S2B)=1-FVAR(1)
 Sof(S1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=
 Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=FVAR(1)
4.a Idealised Me refined as rotating group:
 C1(H1AA,H1AB,H1AC), C1(H1BD,H1BE,H1BF), C2(H2AA,H2AB,H2AC), C2(H2BD,H2BE,
 H2BF), C3(H3AA,H3AB,H3AC), C3(H3BD,H3BE,H3BF)
;
_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 0.62359(6) 0.43414(3) 0.65843(5) 0.02440(14) Uani 1 1 d . . . . .
I2 I 0.38868(10) 0.38985(4) 0.44912(8) 0.02621(19) Uani 1 1 d . . . . .
I4 I 0.09325(10) 0.61381(4) 0.50849(8) 0.02652(19) Uani 1 1 d . . . . .
I3 I 0.34547(10) 0.46140(4) 0.81537(8) 0.02633(19) Uani 1 1 d . . . . .
I5 I -0.15012(10) 0.50442(5) 0.84944(8) 0.0298(2) Uani 1 1 d . . . . .
I1 I 0.65644(10) 0.28311(4) 0.76498(8) 0.0287(2) Uani 1 1 d . . . . .
Ag1 Ag 0.07382(13) 0.48575(6) 0.66442(11) 0.0371(3) Uani 1 1 d . . . . .
S1A S 0.3406(5) 0.6667(2) 0.7943(4) 0.0273(13) Uani 0.725(12) 1 d D . P A 1
C1 C 0.335(2) 0.7618(8) 0.7417(15) 0.040(4) Uani 1 1 d D . . . .
H1AA H 0.319238 0.795848 0.810933 0.060 Uiso 0.725(12) 1 calc GR . P A 1
H1AB H 0.248536 0.767904 0.680989 0.060 Uiso 0.725(12) 1 calc GR . P A 1
H1AC H 0.435109 0.774120 0.704155 0.060 Uiso 0.725(12) 1 calc GR . P A 1
H1BD H 0.438230 0.782309 0.721293 0.060 Uiso 0.275(12) 1 calc GR . P A 2
H1BE H 0.255093 0.801406 0.731678 0.060 Uiso 0.275(12) 1 calc GR . P A 2
H1BF H 0.308588 0.719329 0.687090 0.060 Uiso 0.275(12) 1 calc GR . P A 2
C2 C 0.5078(16) 0.6670(8) 0.8990(14) 0.033(3) Uani 1 1 d D . . . .
H2AA H 0.603565 0.676329 0.853975 0.049 Uiso 0.725(12) 1 calc GR . P A 1
H2AB H 0.516078 0.617783 0.940247 0.049 Uiso 0.725(12) 1 calc GR . P A 1
H2AC H 0.495173 0.706955 0.960030 0.049 Uiso 0.725(12) 1 calc GR . P A 1
H2BD H 0.487850 0.625948 0.840085 0.049 Uiso 0.275(12) 1 calc GR . P A 2
H2BE H 0.524470 0.645578 0.981171 0.049 Uiso 0.275(12) 1 calc GR . P A 2
H2BF H 0.601838 0.695117 0.876473 0.049 Uiso 0.275(12) 1 calc GR . P A 2
C3 C 0.1804(17) 0.6664(7) 0.8935(13) 0.030(3) Uani 1 1 d D . . . .
H3AA H 0.132578 0.716928 0.894485 0.045 Uiso 0.725(12) 1 calc GR . P A 1
H3AB H 0.218166 0.652934 0.976381 0.045 Uiso 0.725(12) 1 calc GR . P A 1
H3AC H 0.101810 0.629368 0.864463 0.045 Uiso 0.725(12) 1 calc GR . P A 1
H3BD H 0.082346 0.695389 0.883881 0.045 Uiso 0.275(12) 1 calc GR . P A 2
H3BE H 0.179838 0.637487 0.969933 0.045 Uiso 0.275(12) 1 calc GR . P A 2
H3BF H 0.189270 0.631605 0.824282 0.045 Uiso 0.275(12) 1 calc GR . P A 2
S2B S 0.3425(13) 0.7294(6) 0.8977(11) 0.032(4) Uani 0.275(12) 1 d D . 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 I2 3.3236(11) 3_666 ?
Bi1 I2 3.0830(11) . ?
Bi1 I4 3.1858(11) 3_666 ?
Bi1 I3 3.0083(11) . ?
Bi1 I5 3.0513(11) 1_655 ?
Bi1 I1 2.9198(10) . ?
I4 Ag1 2.8403(14) . ?
I4 Ag1 2.9134(15) 3_566 ?
I3 Ag1 2.8221(15) . ?
I5 Ag1 2.8451(16) . ?
S1A C1 1.776(14) . ?
S1A C2 1.792(15) . ?
S1A C3 1.770(15) . ?
C1 H1AA 0.9800 . ?
C1 H1AB 0.9800 . ?
C1 H1AC 0.9800 . ?
C1 H1BD 0.9800 . ?
C1 H1BE 0.9800 . ?
C1 H1BF 0.9800 . ?
C1 S2B 1.797(18) . ?
C2 H2AA 0.9800 . ?
C2 H2AB 0.9800 . ?
C2 H2AC 0.9800 . ?
C2 H2BD 0.9800 . ?
C2 H2BE 0.9800 . ?
C2 H2BF 0.9800 . ?
C2 S2B 1.785(16) . ?
C3 H3AA 0.9800 . ?
C3 H3AB 0.9800 . ?
C3 H3AC 0.9800 . ?
C3 H3BD 0.9800 . ?
C3 H3BE 0.9800 . ?
C3 H3BF 0.9800 . ?
C3 S2B 1.769(17) . ?

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
I2 Bi1 I2 87.91(3) . 3_666 ?
I2 Bi1 I4 89.42(3) . 3_666 ?
I4 Bi1 I2 93.49(3) 3_666 3_666 ?
I3 Bi1 I2 87.87(3) . . ?
I3 Bi1 I2 92.10(3) . 3_666 ?
I3 Bi1 I4 173.69(3) . 3_666 ?
I3 Bi1 I5 91.92(3) . 1_655 ?
I5 Bi1 I2 170.58(3) 1_655 . ?
I5 Bi1 I2 82.69(3) 1_655 3_666 ?
I5 Bi1 I4 91.69(3) 1_655 3_666 ?
I1 Bi1 I2 175.40(3) . 3_666 ?
I1 Bi1 I2 96.57(3) . . ?
I1 Bi1 I4 85.54(3) . 3_666 ?
I1 Bi1 I3 89.12(3) . . ?
I1 Bi1 I5 92.85(3) . 1_655 ?
Bi1 I2 Bi1 92.09(3) . 3_666 ?
Ag1 I4 Bi1 101.14(4) . 3_666 ?
Ag1 I4 Bi1 80.13(3) 3_566 3_666 ?
Ag1 I4 Ag1 82.61(4) . 3_566 ?
Ag1 I3 Bi1 109.50(4) . . ?
Ag1 I5 Bi1 83.55(4) . 1_455 ?
I4 Ag1 I4 97.39(4) . 3_566 ?
I4 Ag1 I5 112.89(5) . . ?
I3 Ag1 I4 114.10(4) . . ?
I3 Ag1 I4 131.06(5) . 3_566 ?
I3 Ag1 I5 98.97(5) . . ?
I5 Ag1 I4 102.02(4) . 3_566 ?
C1 S1A C2 102.4(7) . . ?
C3 S1A C1 100.9(7) . . ?
C3 S1A C2 102.6(7) . . ?
S1A C1 H1AA 109.5 . . ?
S1A C1 H1AB 109.5 . . ?
S1A C1 H1AC 109.5 . . ?
H1AA C1 H1AB 109.5 . . ?
H1AA C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
H1BD C1 H1BE 109.5 . . ?
H1BD C1 H1BF 109.5 . . ?
H1BE C1 H1BF 109.5 . . ?
S2B C1 H1BD 109.5 . . ?
S2B C1 H1BE 109.5 . . ?
S2B C1 H1BF 109.5 . . ?
S1A C2 H2AA 109.5 . . ?
S1A C2 H2AB 109.5 . . ?
S1A C2 H2AC 109.5 . . ?
H2AA C2 H2AB 109.5 . . ?
H2AA C2 H2AC 109.5 . . ?
H2AB C2 H2AC 109.5 . . ?
H2BD C2 H2BE 109.5 . . ?
H2BD C2 H2BF 109.5 . . ?
H2BE C2 H2BF 109.5 . . ?
S2B C2 H2BD 109.5 . . ?
S2B C2 H2BE 109.5 . . ?
S2B C2 H2BF 109.5 . . ?
S1A C3 H3AA 109.5 . . ?
S1A C3 H3AB 109.5 . . ?
S1A C3 H3AC 109.5 . . ?
H3AA C3 H3AB 109.5 . . ?
H3AA C3 H3AC 109.5 . . ?
H3AB C3 H3AC 109.5 . . ?
H3BD C3 H3BE 109.5 . . ?
H3BD C3 H3BF 109.5 . . ?
H3BE C3 H3BF 109.5 . . ?
S2B C3 H3BD 109.5 . . ?
S2B C3 H3BE 109.5 . . ?
S2B C3 H3BF 109.5 . . ?
C2 S2B C1 101.8(8) . . ?
C3 S2B C1 100.1(8) . . ?
C3 S2B C2 102.9(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2182491'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2022-08-15 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I9 Sb2, 3(C3 H9 S)'
_chemical_formula_sum            'C9 H27 I9 S3 Sb2'
_chemical_formula_weight         1617.08
_chemical_absolute_configuration ?
_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'
I I -0.4742 1.8119 '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'
Sb Sb -0.5866 1.5461 '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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   22.0808(8)
_cell_length_b                   9.6940(2)
_cell_length_c                   16.2226(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.086(3)
_cell_angle_gamma                90
_cell_volume                     3428.90(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29980
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      1.9
_shelx_estimated_absorpt_T_max   0.319
_shelx_estimated_absorpt_T_min   0.211
_exptl_absorpt_coefficient_mu    9.860
_exptl_absorpt_correction_T_max  0.3134
_exptl_absorpt_correction_T_min  0.1788
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Red32 1.65'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.22929
_exptl_crystal_size_mid          0.15642
_exptl_crystal_size_min          0.15019
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29282
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.287
_diffrn_reflns_theta_min         1.868
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_full    0.845
_reflns_Friedel_fraction_max     0.806
_reflns_number_gt                6964
_reflns_number_total             8405
_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_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.76.3.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018) 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.230
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         8405
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      0.945
_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)+(0.0491P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0795
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C2(H2A,
 H2B,H2C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_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
Sb1 Sb 0.58245(4) 0.80210(8) 0.62023(5) 0.02858(17) Uani 1 1 d . . . . .
I1 I 0.65368(4) 1.00068(9) 0.55116(5) 0.03204(18) Uani 1 1 d . . . . .
I4 I 0.50893(4) 0.74179(8) 0.44054(5) 0.03126(17) Uani 1 1 d . . . . .
I5 I 0.48120(4) 1.03339(8) 0.63906(5) 0.03205(17) Uani 1 1 d . . . . .
I2 I 0.66497(4) 0.57977(8) 0.60214(5) 0.03230(18) Uani 1 1 d . . . . .
I3 I 0.64475(4) 0.86182(8) 0.78789(5) 0.03243(18) Uani 1 1 d . . . . .
Sb2 Sb 0.39294(4) 0.79892(8) 0.55358(5) 0.02824(17) Uani 1 1 d . . . . .
I6 I 0.47518(4) 0.57993(8) 0.66865(5) 0.03340(18) Uani 1 1 d . . . . .
I7 I 0.33181(4) 0.99993(9) 0.43520(5) 0.03435(18) Uani 1 1 d . . . . .
I8 I 0.31275(4) 0.58810(9) 0.47252(5) 0.03470(18) Uani 1 1 d . . . . .
I9 I 0.31926(4) 0.84726(9) 0.67797(5) 0.03457(19) Uani 1 1 d . . . . .
C1_1 C 0.6432(7) 0.4850(14) 0.8481(9) 0.040(3) Uani 1 1 d . . . . .
H1A_1 H 0.610354 0.447235 0.875496 0.060 Uiso 1 1 calc GR . . . .
H1B_1 H 0.626231 0.555001 0.807290 0.060 Uiso 1 1 calc GR . . . .
H1C_1 H 0.674563 0.527200 0.890037 0.060 Uiso 1 1 calc GR . . . .
C2_1 C 0.6963(8) 0.2277(15) 0.8778(10) 0.050(4) Uani 1 1 d . . . . .
H2A_1 H 0.727312 0.267070 0.921244 0.075 Uiso 1 1 calc GR . . . .
H2B_1 H 0.712619 0.144294 0.855166 0.075 Uiso 1 1 calc GR . . . .
H2C_1 H 0.659569 0.204052 0.901838 0.075 Uiso 1 1 calc GR . . . .
C3_1 C 0.6102(6) 0.2711(15) 0.7376(9) 0.041(3) Uani 1 1 d . . . . .
H3A_1 H 0.580629 0.249593 0.774939 0.061 Uiso 1 1 calc GR . . . .
H3B_1 H 0.622151 0.185935 0.711961 0.061 Uiso 1 1 calc GR . . . .
H3C_1 H 0.591400 0.334611 0.693942 0.061 Uiso 1 1 calc GR . . . .
S1_1 S 0.67675(16) 0.3503(3) 0.7964(2) 0.0358(7) Uani 1 1 d . . . . .
C1_2 C 0.5391(9) 0.6763(15) 0.9975(10) 0.053(4) Uani 1 1 d . . . . .
H1A_2 H 0.513262 0.723303 1.032582 0.080 Uiso 1 1 calc GR . . . .
H1B_2 H 0.580456 0.716004 1.007574 0.080 Uiso 1 1 calc GR . . . .
H1C_2 H 0.541346 0.577792 1.011303 0.080 Uiso 1 1 calc GR . . . .
C2_2 C 0.4304(7) 0.6425(17) 0.8897(10) 0.048(4) Uani 1 1 d . . . . .
H2A_2 H 0.429492 0.542062 0.896058 0.073 Uiso 1 1 calc GR . . . .
H2B_2 H 0.405489 0.668931 0.836647 0.073 Uiso 1 1 calc GR . . . .
H2C_2 H 0.413872 0.686255 0.935904 0.073 Uiso 1 1 calc GR . . . .
C3_2 C 0.4967(7) 0.8793(15) 0.8816(10) 0.040(3) Uani 1 1 d . . . . .
H3A_2 H 0.474162 0.912020 0.925175 0.060 Uiso 1 1 calc GR . . . .
H3B_2 H 0.473412 0.901178 0.826584 0.060 Uiso 1 1 calc GR . . . .
H3C_2 H 0.536827 0.924731 0.887849 0.060 Uiso 1 1 calc GR . . . .
S1_2 S 0.50715(15) 0.6975(3) 0.8908(2) 0.0345(7) Uani 1 1 d . . . . .
C1_3 C 0.3043(6) 0.5350(14) 0.2237(9) 0.036(3) Uani 1 1 d . . . . .
H1A_3 H 0.341557 0.495184 0.207748 0.053 Uiso 1 1 calc GR . . . .
H1B_3 H 0.268311 0.500111 0.186413 0.053 Uiso 1 1 calc GR . . . .
H1C_3 H 0.301489 0.508852 0.281384 0.053 Uiso 1 1 calc GR . . . .
C2_3 C 0.3818(6) 0.7524(14) 0.2720(9) 0.038(3) Uani 1 1 d . . . . .
H2A_3 H 0.383144 0.726563 0.330650 0.056 Uiso 1 1 calc GR . . . .
H2B_3 H 0.391129 0.850864 0.268342 0.056 Uiso 1 1 calc GR . . . .
H2C_3 H 0.412086 0.698304 0.247803 0.056 Uiso 1 1 calc GR . . . .
C3_3 C 0.3203(7) 0.7383(16) 0.1101(9) 0.042(3) Uani 1 1 d . . . . .
H3A_3 H 0.354798 0.679668 0.100845 0.064 Uiso 1 1 calc GR . . . .
H3B_3 H 0.329982 0.834857 0.099904 0.064 Uiso 1 1 calc GR . . . .
H3C_3 H 0.283448 0.710842 0.071789 0.064 Uiso 1 1 calc GR . . . .
S1_3 S 0.30710(15) 0.7190(3) 0.2159(2) 0.0332(7) Uani 1 1 d . . . . .


_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
Sb1 I1 2.8269(11) . ?
Sb1 I4 3.1590(11) . ?
Sb1 I5 3.2148(11) . ?
Sb1 I2 2.8671(11) . ?
Sb1 I3 2.9059(11) . ?
Sb1 I6 3.3843(12) . ?
I4 Sb2 3.4224(12) . ?
I5 Sb2 3.1676(11) . ?
Sb2 I6 3.1966(11) . ?
Sb2 I7 2.9135(11) . ?
Sb2 I8 2.8819(11) . ?
Sb2 I9 2.8240(12) . ?
C1_1 S1_1 1.776(14) . ?
C2_1 S1_1 1.779(15) . ?
C3_1 S1_1 1.793(14) . ?
C1_2 S1_2 1.775(15) . ?
C2_2 S1_2 1.774(15) . ?
C3_2 S1_2 1.780(15) . ?
C1_3 S1_3 1.790(14) . ?
C2_3 S1_3 1.783(13) . ?
C3_3 S1_3 1.796(15) . ?

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 Sb1 I4 89.84(3) . . ?
I1 Sb1 I5 90.09(3) . . ?
I1 Sb1 I2 93.95(3) . . ?
I1 Sb1 I3 91.41(3) . . ?
I1 Sb1 I6 168.22(4) . . ?
I4 Sb1 I5 87.31(3) . . ?
I4 Sb1 I6 79.63(3) . . ?
I5 Sb1 I6 84.21(3) . . ?
I2 Sb1 I4 90.50(3) . . ?
I2 Sb1 I5 175.40(4) . . ?
I2 Sb1 I3 91.77(3) . . ?
I2 Sb1 I6 91.42(3) . . ?
I3 Sb1 I4 177.32(4) . . ?
I3 Sb1 I5 90.32(3) . . ?
I3 Sb1 I6 98.90(3) . . ?
Sb1 I4 Sb2 78.15(3) . . ?
Sb2 I5 Sb1 81.20(3) . . ?
I5 Sb2 I4 83.68(3) . . ?
I5 Sb2 I6 88.13(3) . . ?
I6 Sb2 I4 78.54(3) . . ?
I7 Sb2 I4 93.61(3) . . ?
I7 Sb2 I5 89.86(3) . . ?
I7 Sb2 I6 172.06(4) . . ?
I8 Sb2 I4 95.66(3) . . ?
I8 Sb2 I5 178.83(4) . . ?
I8 Sb2 I6 92.69(3) . . ?
I8 Sb2 I7 89.21(3) . . ?
I9 Sb2 I4 166.92(4) . . ?
I9 Sb2 I5 87.26(3) . . ?
I9 Sb2 I6 91.79(3) . . ?
I9 Sb2 I7 95.79(3) . . ?
I9 Sb2 I8 93.55(3) . . ?
Sb2 I6 Sb1 78.21(3) . . ?
C1_1 S1_1 C2_1 102.2(7) . . ?
C1_1 S1_1 C3_1 101.4(7) . . ?
C2_1 S1_1 C3_1 101.0(7) . . ?
C1_2 S1_2 C3_2 102.9(7) . . ?
C2_2 S1_2 C1_2 102.0(8) . . ?
C2_2 S1_2 C3_2 100.7(7) . . ?
C1_3 S1_3 C3_3 100.6(7) . . ?
C2_3 S1_3 C1_3 100.6(6) . . ?
C2_3 S1_3 C3_3 101.1(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2182490'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2022-08-15 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Bi2 I9, 2.75(C3 H9 S), 0.09(S), 0.5(C1.5 H4.5 S0.31)'
_chemical_formula_sum            'C9 H27 Bi2 I9 S3'
_chemical_formula_weight         1791.54
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.9347(13)
_cell_length_b                   33.0271(14)
_cell_length_c                   22.7116(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.934(5)
_cell_angle_gamma                90
_cell_volume                     14194.8(14)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    28982
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      1.24
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.356
_exptl_absorpt_coefficient_mu    17.909
_exptl_absorpt_correction_T_max  0.1693
_exptl_absorpt_correction_T_min  0.0511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area LANA 1.71.6.0 (STOE, 2017)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             12352
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.0728
_exptl_crystal_size_mid          0.04175
_exptl_crystal_size_min          0.02221
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1435
_diffrn_reflns_av_unetI/netI     0.1738
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            59021
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.127
_diffrn_reflns_theta_min         1.233
_diffrn_ambient_temperature      100
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detetor, ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'STOE C-Tech Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6487
_reflns_number_total             15293
_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_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area LANA 1.71.6.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.653
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.390
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         15293
_refine_ls_number_restraints     626
_refine_ls_R_factor_all          0.1836
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      0.882
_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)+(0.0730P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C1_2-S1_2 \\sim C1_2-S2
 with sigma of 0.02
 C2_2-S1_2 \\sim C2_2-S2
 with sigma of 0.02
 C3_2-S1_2 \\sim C3_2-S2
 with sigma of 0.02
 C1_3-S1_3 \\sim C1_3-S3
 with sigma of 0.02
 C2_3-S1_3 \\sim C2_3-S3
 with sigma of 0.02
 C3_3-S1_3 \\sim C3_3-S3
 with sigma of 0.02
 S1_1-C1_1 \\sim S1_1-C2_1 \\sim S1_1-C3_1
 S1_2-C1_2 \\sim S1_2-C2_2 \\sim S1_2-C3_2
 S1_3-C1_3 \\sim S1_3-C2_3 \\sim S1_3-C3_3
 S1_4-C1_4 \\sim S1_4-C2_4 \\sim S1_4-C3_4
 S1_5-C1_5 \\sim S1_5-C2_5 \\sim S1_5-C3_5
 S1_6-C1_6 \\sim S1_6-C2_6 \\sim S1_6-C3_6
 S1_7-C1_7 \\sim S1_7-C2_7 \\sim S1_7-C3_7
 with sigma of 0.02
 C1_1-C2_1 \\sim C2_1-C3_1 \\sim C3_1-C1_1
 C1_2-C2_2 \\sim C2_2-C3_2 \\sim C3_2-C1_2
 C1_3-C2_3 \\sim C2_3-C3_3 \\sim C3_3-C1_3
 C1_4-C2_4 \\sim C2_4-C3_4 \\sim C3_4-C1_4
 C1_5-C2_5 \\sim C2_5-C3_5 \\sim C3_5-C1_5
 C1_6-C2_6 \\sim C2_6-C3_6 \\sim C3_6-C1_6
 C1_7-C2_7 \\sim C2_7-C3_7 \\sim C3_7-C1_7
 with sigma of 0.04
 C1_7-S1_7 \\sim C1_7-S4
 with sigma of 0.02
 C2_7-S1_7 \\sim C2_7-S4
 with sigma of 0.02
 C3_7-S1_7 \\sim C3_7-S4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S3 \\sim S1_3: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.08
S2 \\sim S1_2: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
C1_3 \\sim C3_3 \\sim C2_3: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.08
C3_2 \\sim C1_2 \\sim C2_2: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.02
S1_1 \\sim C3_1 \\sim S1_2 \\sim C3_2 \\sim S1_3 \\sim C3_3 \\sim S1_4 \\sim
C3_4 \\sim S1_5 \\sim C3_5 \\sim S1_6 \\sim C3_6 \\sim S1_7 \\sim C3_7: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C1_5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C2_5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 S1_1, C3_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1_2, C3_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1_3, C3_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1_4, C3_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1_5, C3_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1_7, C3_7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S2)=Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(H2BD)=Sof(H2BE)=Sof(H2BF)=Sof(H3BD)=
 Sof(H3BE)=Sof(H3BF)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(H3AA)=
 Sof(H3AB)=Sof(H3AC)=Sof(S1)=FVAR(1)
 Sof(S3)=Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(H2BD)=Sof(H2BE)=Sof(H2BF)=Sof(H3BD)=
 Sof(H3BE)=Sof(H3BF)=1-FVAR(2)
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(H3AA)=
 Sof(H3AB)=Sof(H3AC)=Sof(S1)=FVAR(2)
 Sof(S4)=0.5*(1-FVAR(4))
 Sof(S1)=0.5*FVAR(4)
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) S1(0.5) C1(0.5) H1A(0.5) H1B(0.5)
 H1C(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5)
6.a Me refined with riding coordinates:
 C1(H1BD,H1BE,H1BF), C1(H1AA,H1AB,H1AC), C2(H2BD,H2BE,H2BF), C2(H2AA,H2AB,
 H2AC), C3(H3BD,H3BE,H3BF), C3(H3AA,H3AB,H3AC), C1(H1BD,H1BE,H1BF), C1(H1AA,
 H1AB,H1AC), C2(H2BD,H2BE,H2BF), C2(H2AA,H2AB,H2AC), C3(H3BD,H3BE,H3BF),
 C3(H3AA,H3AB,H3AC), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C1(H1A,
 H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
6.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C2(H2A,
 H2B,H2C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_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 0.26018(5) 0.41168(3) 0.83379(4) 0.0386(2) Uani 1 1 d . . . . .
Bi4 Bi -0.00600(5) 0.17119(3) 0.65665(4) 0.0392(2) Uani 1 1 d . . . . .
Bi3 Bi 0.01755(5) 0.66257(3) 0.65819(4) 0.0392(2) Uani 1 1 d . . . . .
Bi2 Bi 0.24962(5) 0.42208(3) 0.64745(4) 0.0395(2) Uani 1 1 d . . . . .
I6 I 0.12622(9) 0.39599(5) 0.74127(7) 0.0407(4) Uani 1 1 d . . . . .
I5 I 0.35129(9) 0.36794(5) 0.73318(7) 0.0409(4) Uani 1 1 d . . . . .
I14 I -0.08382(9) 0.69288(5) 0.56566(7) 0.0424(4) Uani 1 1 d . . . . .
I3 I 0.25283(9) 0.33052(5) 0.88760(7) 0.0420(4) Uani 1 1 d . . . . .
I18 I 0.00216(9) 0.10612(5) 0.56578(7) 0.0426(4) Uani 1 1 d . . . . .
I12 I -0.11185(9) 0.62646(5) 0.73123(7) 0.0444(4) Uani 1 1 d . . . . .
I1 I 0.16665(9) 0.45141(5) 0.91883(8) 0.0453(4) Uani 1 1 d . . . . .
I11 I 0.03736(9) 0.58593(5) 0.59370(7) 0.0434(4) Uani 1 1 d . . . . .
I10 I 0.14233(9) 0.70378(5) 0.61062(7) 0.0433(4) Uani 1 1 d . . . . .
I2 I 0.38810(9) 0.43581(5) 0.90313(7) 0.0451(4) Uani 1 1 d . . . . .
I7 I 0.15734(9) 0.47696(5) 0.57708(7) 0.0447(4) Uani 1 1 d . . . . .
I17 I 0.10663(9) 0.12440(5) 0.74563(7) 0.0450(4) Uani 1 1 d . . . . .
I15 I 0.000000 0.24156(7) 0.750000 0.0450(6) Uani 1 2 d S T P . .
I16 I 0.10007(9) 0.21958(5) 0.59456(7) 0.0455(4) Uani 1 1 d . . . . .
I9 I 0.21287(9) 0.34997(5) 0.57599(7) 0.0452(4) Uani 1 1 d . . . . .
I19 I -0.12885(9) 0.21410(5) 0.60188(8) 0.0462(4) Uani 1 1 d . . . . .
I8 I 0.37897(9) 0.44094(5) 0.58370(8) 0.0484(4) Uani 1 1 d . . . . .
I13 I 0.000000 0.73759(7) 0.750000 0.0532(7) Uani 1 2 d S T P . .
I4 I 0.27569(11) 0.49157(5) 0.74919(8) 0.0575(5) Uani 1 1 d . . . . .
S2 S 0.2435(9) 0.5813(5) 0.8762(8) 0.045(4) Uani 0.307(13) 1 d D U . A 2
S3 S 0.5027(12) 0.3401(8) 0.5722(10) 0.043(9) Uani 0.125(13) 1 d D U . B 2
S4 S 0.0027(17) 0.4809(6) 0.7367(10) 0.020(8) Uiso 0.187(12) 1 d D . . C -2
C1_1 C 0.2374(10) 0.5955(7) 0.6489(9) 0.043(6) Uiso 1 1 d D . . . .
H1A_1 H 0.206114 0.574229 0.633031 0.065 Uiso 1 1 calc GR . . . .
H1B_1 H 0.211970 0.621351 0.648871 0.065 Uiso 1 1 calc GR . . . .
H1C_1 H 0.252677 0.588593 0.689327 0.065 Uiso 1 1 calc GR . . . .
C2_1 C 0.3266(13) 0.5480(4) 0.5864(10) 0.048(7) Uiso 1 1 d D . . . .
H2A_1 H 0.339092 0.532846 0.622334 0.072 Uiso 1 1 calc GR . . . .
H2B_1 H 0.365190 0.546042 0.558851 0.072 Uiso 1 1 calc GR . . . .
H2C_1 H 0.283350 0.536767 0.568084 0.072 Uiso 1 1 calc GR . . . .
C3_1 C 0.2746(14) 0.6181(8) 0.5370(8) 0.067(8) Uiso 1 1 d D U . . .
H3A_1 H 0.235185 0.600588 0.524401 0.101 Uiso 1 1 calc GR . . . .
H3B_1 H 0.310468 0.618059 0.506899 0.101 Uiso 1 1 calc GR . . . .
H3C_1 H 0.257361 0.645756 0.542618 0.101 Uiso 1 1 calc GR . . . .
S1_1 S 0.3125(4) 0.59976(19) 0.6045(3) 0.0475(16) Uani 1 1 d D U . . .
C1_2 C 0.1676(8) 0.5753(7) 0.9201(9) 0.056(7) Uiso 1 1 d D U . . .
H1BD_2 H 0.141722 0.550891 0.907681 0.084 Uiso 0.307(13) 1 calc R . . A 2
H1BE_2 H 0.182602 0.572787 0.961661 0.084 Uiso 0.307(13) 1 calc R . . A 2
H1BF_2 H 0.136791 0.598989 0.915028 0.084 Uiso 0.307(13) 1 calc R . . A 2
H1AA_2 H 0.135482 0.594304 0.938786 0.084 Uiso 0.693(13) 1 calc R . . A 1
H1AB_2 H 0.166900 0.580222 0.877537 0.084 Uiso 0.693(13) 1 calc R . . A 1
H1AC_2 H 0.152292 0.547493 0.927640 0.084 Uiso 0.693(13) 1 calc R . . A 1
C2_2 C 0.2778(14) 0.6266(5) 0.9085(10) 0.083(10) Uiso 1 1 d D U . . .
H2BD_2 H 0.250168 0.649761 0.893804 0.124 Uiso 0.307(13) 1 calc R . . A 2
H2BE_2 H 0.274817 0.625005 0.951482 0.124 Uiso 0.307(13) 1 calc R . . A 2
H2BF_2 H 0.327269 0.629911 0.898148 0.124 Uiso 0.307(13) 1 calc R . . A 2
H2AA_2 H 0.326046 0.634895 0.919864 0.124 Uiso 0.693(13) 1 calc R . . A 1
H2AB_2 H 0.275057 0.620359 0.866340 0.124 Uiso 0.693(13) 1 calc R . . A 1
H2AC_2 H 0.244928 0.648585 0.916971 0.124 Uiso 0.693(13) 1 calc R . . A 1
C3_2 C 0.3024(12) 0.5456(6) 0.9103(10) 0.080(9) Uiso 1 1 d D U . . .
H3BD_2 H 0.290192 0.518277 0.896633 0.120 Uiso 0.307(13) 1 calc R . . A 2
H3BE_2 H 0.351012 0.551929 0.899830 0.120 Uiso 0.307(13) 1 calc R . . A 2
H3BF_2 H 0.298560 0.547023 0.953164 0.120 Uiso 0.307(13) 1 calc R . . A 2
H3AA_2 H 0.352393 0.546552 0.923011 0.120 Uiso 0.693(13) 1 calc R . . A 1
H3AB_2 H 0.283367 0.518633 0.918102 0.120 Uiso 0.693(13) 1 calc R . . A 1
H3AC_2 H 0.297975 0.551362 0.867999 0.120 Uiso 0.693(13) 1 calc R . . A 1
S1_2 S 0.2546(5) 0.5824(3) 0.9497(4) 0.046(2) Uani 0.693(13) 1 d D U . A 1
C1_3 C 0.5441(12) 0.2974(8) 0.5390(9) 0.068(9) Uani 1 1 d D U . . .
H1BD_3 H 0.594563 0.303013 0.535034 0.102 Uiso 0.125(13) 1 calc R . . B 2
H1BE_3 H 0.538297 0.273493 0.563852 0.102 Uiso 0.125(13) 1 calc R . . B 2
H1BF_3 H 0.522128 0.292504 0.499999 0.102 Uiso 0.125(13) 1 calc R . . B 2
H1AA_3 H 0.526915 0.277975 0.509302 0.102 Uiso 0.875(13) 1 calc R . . B 1
H1AB_3 H 0.542359 0.324817 0.522361 0.102 Uiso 0.875(13) 1 calc R . . B 1
H1AC_3 H 0.592939 0.290807 0.551039 0.102 Uiso 0.875(13) 1 calc R . . B 1
C2_3 C 0.4143(9) 0.3222(8) 0.5740(11) 0.071(9) Uani 1 1 d D U . . .
H2BD_3 H 0.391631 0.324810 0.534795 0.106 Uiso 0.125(13) 1 calc R . . B 2
H2BE_3 H 0.414368 0.293685 0.586007 0.106 Uiso 0.125(13) 1 calc R . . B 2
H2BF_3 H 0.388109 0.338224 0.602342 0.106 Uiso 0.125(13) 1 calc R . . B 2
H2AA_3 H 0.386058 0.304651 0.547608 0.106 Uiso 0.875(13) 1 calc R . . B 1
H2AB_3 H 0.385667 0.330704 0.607007 0.106 Uiso 0.875(13) 1 calc R . . B 1
H2AC_3 H 0.429605 0.346116 0.552364 0.106 Uiso 0.875(13) 1 calc R . . B 1
C3_3 C 0.5312(12) 0.3322(7) 0.6470(9) 0.065(8) Uani 1 1 d D U . . .
H3BD_3 H 0.580416 0.340983 0.652471 0.097 Uiso 0.125(13) 1 calc R . . B 2
H3BE_3 H 0.501282 0.347905 0.672963 0.097 Uiso 0.125(13) 1 calc R . . B 2
H3BF_3 H 0.527541 0.303367 0.656628 0.097 Uiso 0.125(13) 1 calc R . . B 2
H3AA_3 H 0.574498 0.320918 0.665270 0.097 Uiso 0.875(13) 1 calc R . . B 1
H3AB_3 H 0.543021 0.355813 0.623126 0.097 Uiso 0.875(13) 1 calc R . . B 1
H3AC_3 H 0.499083 0.340401 0.677769 0.097 Uiso 0.875(13) 1 calc R . . B 1
S1_3 S 0.4897(4) 0.2952(2) 0.6016(3) 0.044(2) Uani 0.875(13) 1 d D U . B 1
C1_4 C 0.2345(13) 0.2080(5) 0.7494(11) 0.061(8) Uiso 1 1 d D . . . .
H1A_4 H 0.220108 0.202959 0.789835 0.091 Uiso 1 1 calc GR . . . .
H1B_4 H 0.270073 0.187926 0.738762 0.091 Uiso 1 1 calc GR . . . .
H1C_4 H 0.193305 0.205740 0.722372 0.091 Uiso 1 1 calc GR . . . .
C2_4 C 0.1919(8) 0.2860(6) 0.7322(9) 0.035(5) Uiso 1 1 d D . . . .
H2A_4 H 0.168830 0.277416 0.694990 0.053 Uiso 1 1 calc GR . . . .
H2B_4 H 0.203364 0.314885 0.730142 0.053 Uiso 1 1 calc GR . . . .
H2C_4 H 0.160066 0.281263 0.764603 0.053 Uiso 1 1 calc GR . . . .
C3_4 C 0.3037(13) 0.2557(7) 0.6727(7) 0.056(7) Uiso 1 1 d D U . . .
H3A_4 H 0.343526 0.236797 0.671813 0.084 Uiso 1 1 calc GR . . . .
H3B_4 H 0.319423 0.282730 0.661128 0.084 Uiso 1 1 calc GR . . . .
H3C_4 H 0.266062 0.246486 0.645128 0.084 Uiso 1 1 calc GR . . . .
S1_4 S 0.2712(4) 0.25760(19) 0.7446(3) 0.0488(17) Uani 1 1 d D U . . .
C1_5 C -0.0781(12) 0.3371(7) 0.5345(7) 0.051(7) Uani 1 1 d D U . . .
H1A_5 H -0.109815 0.355357 0.512152 0.077 Uiso 1 1 calc GR . . . .
H1B_5 H -0.102789 0.311621 0.542113 0.077 Uiso 1 1 calc GR . . . .
H1C_5 H -0.036210 0.331564 0.511635 0.077 Uiso 1 1 calc GR . . . .
C2_5 C 0.0144(12) 0.3938(7) 0.5779(12) 0.076(9) Uani 1 1 d D U . . .
H2A_5 H 0.047994 0.378748 0.554358 0.114 Uiso 1 1 calc GR . . . .
H2B_5 H 0.039487 0.405939 0.612010 0.114 Uiso 1 1 calc GR . . . .
H2C_5 H -0.007681 0.415215 0.553775 0.114 Uiso 1 1 calc GR . . . .
C3_5 C 0.0036(15) 0.3220(6) 0.6334(13) 0.087(11) Uani 1 1 d D U . . .
H3A_5 H -0.025327 0.299240 0.646291 0.131 Uiso 1 1 calc GR . . . .
H3B_5 H 0.030710 0.332999 0.667231 0.131 Uiso 1 1 calc GR . . . .
H3C_5 H 0.036107 0.312571 0.603646 0.131 Uiso 1 1 calc GR . . . .
S1_5 S -0.0520(4) 0.3602(2) 0.6027(3) 0.0521(18) Uani 1 1 d D U . . .
C1_6 C 0.517(3) 0.5215(14) 0.6893(18) 0.051(18) Uiso 0.5 1 d D . . D -1
H1A_6 H 0.499542 0.511408 0.650808 0.076 Uiso 0.5 1 calc R . . D -1
H1B_6 H 0.510054 0.550870 0.691045 0.076 Uiso 0.5 1 calc R . . D -1
H1C_6 H 0.566832 0.514998 0.695060 0.076 Uiso 0.5 1 calc R . . D -1
C2_6 C 0.509(3) 0.5214(14) 0.8085(16) 0.051(17) Uiso 0.5 1 d D . . D -1
H2A_6 H 0.491016 0.549048 0.812566 0.076 Uiso 0.5 1 calc R . . D -1
H2B_6 H 0.498915 0.505804 0.843887 0.076 Uiso 0.5 1 calc R . . D -1
H2C_6 H 0.560404 0.522373 0.803670 0.076 Uiso 0.5 1 calc R . . D -1
C3_6 C 0.509(3) 0.4497(7) 0.749(3) 0.041(11) Uiso 0.5 1 d D U . D -1
H3A_6 H 0.491401 0.432999 0.716029 0.061 Uiso 0.5 1 calc R . . D -1
H3B_6 H 0.560641 0.453054 0.746014 0.061 Uiso 0.5 1 calc R . . D -1
H3C_6 H 0.499152 0.436485 0.786231 0.061 Uiso 0.5 1 calc R . . D -1
S1_6 S 0.4679(7) 0.4980(4) 0.7458(7) 0.056(4) Uani 0.5 1 d D U . D -1
C1_7 C -0.0887(17) 0.5165(14) 0.765(2) 0.055(14) Uiso 0.5 1 d D . . C -1
H1A_7 H -0.123342 0.527421 0.736285 0.083 Uiso 0.5 1 calc R . . C -1
H1B_7 H -0.096226 0.487262 0.769363 0.083 Uiso 0.5 1 calc R . . C -1
H1C_7 H -0.094457 0.529758 0.803236 0.083 Uiso 0.5 1 calc R . . C -1
C2_7 C 0.051(3) 0.504(2) 0.798(2) 0.18(5) Uiso 0.5 1 d D . . C -1
H2A_7 H 0.101187 0.507155 0.788294 0.266 Uiso 0.5 1 calc R . . C -1
H2B_7 H 0.042227 0.517423 0.834891 0.266 Uiso 0.5 1 calc R . . C -1
H2C_7 H 0.040458 0.474927 0.801017 0.266 Uiso 0.5 1 calc R . . C -1
C3_7 C 0.003(3) 0.4886(13) 0.6839(18) 0.064(16) Uiso 0.5 1 d D U . C -1
H3A_7 H -0.025762 0.497516 0.649400 0.096 Uiso 0.5 1 calc R . . C -1
H3B_7 H 0.051975 0.485371 0.672981 0.096 Uiso 0.5 1 calc R . . C -1
H3C_7 H -0.015453 0.462664 0.697884 0.096 Uiso 0.5 1 calc R . . C -1
S1_7 S -0.0024(14) 0.5254(4) 0.7407(10) 0.039(6) Uiso 0.313(12) 1 d D U . C -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 I6 3.2801(19) . ?
Bi1 I5 3.2482(19) . ?
Bi1 I3 2.9511(18) . ?
Bi1 I1 2.9696(18) . ?
Bi1 I2 2.9536(19) . ?
Bi1 I4 3.2829(19) . ?
Bi4 I18 2.9871(18) . ?
Bi4 I17 3.2754(19) . ?
Bi4 I17 3.3510(19) 2_556 ?
Bi4 I15 3.1454(19) . ?
Bi4 I16 2.9610(19) . ?
Bi4 I19 2.9618(19) . ?
Bi3 I14 2.9716(19) . ?
Bi3 I12 3.2579(19) 2_556 ?
Bi3 I12 3.2329(19) . ?
Bi3 I11 2.9547(18) . ?
Bi3 I10 2.9622(19) . ?
Bi3 I13 3.263(2) . ?
Bi2 I6 3.3282(19) . ?
Bi2 I5 3.2312(19) . ?
Bi2 I7 2.9503(19) . ?
Bi2 I9 2.9519(19) . ?
Bi2 I8 2.953(2) . ?
Bi2 I4 3.282(2) . ?
S2 C1_2 1.788(14) . ?
S2 C2_2 1.780(14) . ?
S2 C3_2 1.780(14) . ?
S3 C1_3 1.791(15) . ?
S3 C2_3 1.777(15) . ?
S3 C3_3 1.783(15) . ?
C1_1 S1_1 1.777(13) . ?
C2_1 S1_1 1.779(13) . ?
C3_1 S1_1 1.776(14) . ?
C1_2 S1_2 1.774(13) . ?
C2_2 S1_2 1.796(14) . ?
C3_2 S1_2 1.775(14) . ?
C1_3 S1_3 1.784(13) . ?
C2_3 S1_3 1.779(14) . ?
C3_3 S1_3 1.767(13) . ?
C1_4 S1_4 1.785(13) . ?
C2_4 S1_4 1.784(13) . ?
C3_4 S1_4 1.767(13) . ?
C1_5 S1_5 1.782(13) . ?
C2_5 S1_5 1.783(14) . ?
C3_5 S1_5 1.771(13) . ?
C1_6 S1_6 1.781(15) . ?
C2_6 S1_6 1.778(15) . ?
C3_6 S1_6 1.779(15) . ?
C1_7 S1_7 1.768(15) . ?
C2_7 S1_7 1.767(16) . ?
C3_7 S1_7 1.778(15) . ?

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
I6 Bi1 I4 80.48(5) . . ?
I5 Bi1 I6 84.06(5) . . ?
I5 Bi1 I4 83.43(5) . . ?
I3 Bi1 I6 94.33(5) . . ?
I3 Bi1 I5 85.47(5) . . ?
I3 Bi1 I1 95.42(5) . . ?
I3 Bi1 I2 94.22(5) . . ?
I3 Bi1 I4 168.16(6) . . ?
I1 Bi1 I6 91.21(5) . . ?
I1 Bi1 I5 175.25(6) . . ?
I1 Bi1 I4 95.32(5) . . ?
I2 Bi1 I6 170.65(5) . . ?
I2 Bi1 I5 92.85(5) . . ?
I2 Bi1 I1 91.74(5) . . ?
I2 Bi1 I4 90.42(5) . . ?
I18 Bi4 I17 99.77(5) . 2_556 ?
I18 Bi4 I17 92.24(5) . . ?
I18 Bi4 I15 174.72(5) . . ?
I17 Bi4 I17 75.33(6) . 2_556 ?
I15 Bi4 I17 84.42(4) . 2_556 ?
I15 Bi4 I17 85.68(4) . . ?
I16 Bi4 I18 90.44(5) . . ?
I16 Bi4 I17 96.35(5) . . ?
I16 Bi4 I17 166.97(6) . 2_556 ?
I16 Bi4 I15 84.98(4) . . ?
I16 Bi4 I19 94.44(5) . . ?
I19 Bi4 I18 96.45(5) . . ?
I19 Bi4 I17 166.09(6) . . ?
I19 Bi4 I17 92.45(5) . 2_556 ?
I19 Bi4 I15 86.53(4) . . ?
I14 Bi3 I12 173.00(6) . 2_556 ?
I14 Bi3 I12 90.26(5) . . ?
I14 Bi3 I13 96.82(4) . . ?
I12 Bi3 I12 82.80(5) . 2_556 ?
I12 Bi3 I13 81.40(4) 2_556 . ?
I12 Bi3 I13 81.77(4) . . ?
I11 Bi3 I14 91.59(5) . . ?
I11 Bi3 I12 92.84(5) . . ?
I11 Bi3 I12 89.61(5) . 2_556 ?
I11 Bi3 I10 95.55(5) . . ?
I11 Bi3 I13 170.00(5) . . ?
I10 Bi3 I14 95.24(5) . . ?
I10 Bi3 I12 91.50(5) . 2_556 ?
I10 Bi3 I12 169.83(6) . . ?
I10 Bi3 I13 89.07(4) . . ?
I5 Bi2 I6 83.56(5) . . ?
I5 Bi2 I4 83.70(5) . . ?
I7 Bi2 I6 95.17(5) . . ?
I7 Bi2 I5 175.06(6) . . ?
I7 Bi2 I9 94.22(5) . . ?
I7 Bi2 I8 95.20(6) . . ?
I7 Bi2 I4 91.37(5) . . ?
I9 Bi2 I6 89.18(5) . . ?
I9 Bi2 I5 90.54(5) . . ?
I9 Bi2 I8 94.85(6) . . ?
I9 Bi2 I4 168.03(6) . . ?
I8 Bi2 I6 168.56(6) . . ?
I8 Bi2 I5 85.70(5) . . ?
I8 Bi2 I4 95.17(6) . . ?
I4 Bi2 I6 79.78(5) . . ?
Bi1 I6 Bi2 79.91(4) . . ?
Bi2 I5 Bi1 81.84(4) . . ?
Bi3 I12 Bi3 81.68(5) . 2_556 ?
Bi4 I17 Bi4 79.53(5) . 2_556 ?
Bi4 I15 Bi4 84.72(6) . 2_556 ?
Bi3 I13 Bi3 81.16(6) . 2_556 ?
Bi2 I4 Bi1 80.55(4) . . ?
C2_2 S2 C1_2 98.7(11) . . ?
C2_2 S2 C3_2 99.3(11) . . ?
C3_2 S2 C1_2 100.9(11) . . ?
C2_3 S3 C1_3 100.0(13) . . ?
C2_3 S3 C3_3 100.6(13) . . ?
C3_3 S3 C1_3 99.4(13) . . ?
C1_1 S1_1 C2_1 100.6(9) . . ?
C3_1 S1_1 C1_1 102.1(10) . . ?
C3_1 S1_1 C2_1 100.8(10) . . ?
C1_2 S1_2 C2_2 98.6(10) . . ?
C1_2 S1_2 C3_2 101.6(10) . . ?
C3_2 S1_2 C2_2 98.9(10) . . ?
C2_3 S1_3 C1_3 100.2(10) . . ?
C3_3 S1_3 C1_3 100.3(11) . . ?
C3_3 S1_3 C2_3 101.2(11) . . ?
C2_4 S1_4 C1_4 99.5(10) . . ?
C3_4 S1_4 C1_4 99.9(10) . . ?
C3_4 S1_4 C2_4 100.9(10) . . ?
C1_5 S1_5 C2_5 99.8(10) . . ?
C3_5 S1_5 C1_5 100.5(11) . . ?
C3_5 S1_5 C2_5 98.7(12) . . ?
C2_6 S1_6 C1_6 99.4(14) . . ?
C2_6 S1_6 C3_6 100.2(15) . . ?
C3_6 S1_6 C1_6 100.3(15) . . ?
C1_7 S1_7 C3_7 100.8(15) . . ?
C2_7 S1_7 C1_7 102.7(16) . . ?
C2_7 S1_7 C3_7 102.2(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2182489'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2022-08-15 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I9 Sb2, 3(C3 H9 S)'
_chemical_formula_sum            'C9 H27 I9 S3 Sb2'
_chemical_formula_weight         1617.08
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.2137(7)
_cell_length_b                   33.5700(18)
_cell_length_c                   22.9179(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.447(3)
_cell_angle_gamma                90
_cell_volume                     14777.4(11)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    33923
_cell_measurement_temperature    293
_cell_measurement_theta_max      69.72
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.265
_shelx_estimated_absorpt_T_min   0.050
_exptl_absorpt_coefficient_mu    72.220
_exptl_absorpt_correction_T_max  0.0025
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.858
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10896
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55892
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.499
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_min         2.633
_diffrn_ambient_temperature      293
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  Stoe_Stadivari_Cu
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5310
_reflns_number_total             13177
_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_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.101
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         13177
_refine_ls_number_restraints     678
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      0.891
_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)+(0.1062P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 S10-C13 \\sim S9-C13 \\sim S10-C14 \\sim S9-C15 \\sim S10-C15 \\sim S8-C10
\\sim S7-C10 \\sim S8-C12 \\sim S7-
 C12 \\sim S7-C11 \\sim S11-C17 \\sim S11-C16 \\sim S1_$1-C2_$1 \\sim
S2_$1-C2_$1 \\sim S2_$1-C1_$1 ~
 S1_$1-C1_$1 \\sim S1_$1-C3_$1 \\sim S2_$1-C3_$1 \\sim S6_$2-C7_$2 \\sim
S5_$2-C7_$2 \\sim S6_$2-
 C8_$2 \\sim S6_$2-C9_$2 \\sim S5_$2-C9_$2 \\sim S5_$2-C8_$2 \\sim S3-C6 \\sim
S4-C6 \\sim S4-C5 \\sim S3-
 C5 \\sim S4-C4 \\sim S3-C4 \\sim S8-C11
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
S2 \\sim S1 \\sim C3 \\sim C2 \\sim C1 \\sim C5 \\sim S3 \\sim C4 \\sim C6
\\sim S4 \\sim C16 \\sim S11 \\sim C17 \\sim S9 \\sim S10 \\sim C14 \\sim C13
\\sim C15 \\sim C10 \\sim S7 \\sim C12 \\sim C11 \\sim S8 \\sim S13 \\sim C18
\\sim C19 \\sim S12 \\sim C7 \\sim S6 \\sim C8 \\sim C9 \\sim S5: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C7) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C11) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C7, S6, C8, C9, S5, S3, C4, C5, C6, S4, S2, S1, C3, C2, C1, S11, C16, C17, S9,
  S10, C14, C13, C15, S8, S7, C12, C11, C10, S12, S13, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(S2)=1-FVAR(1)
 Sof(S1)=FVAR(1)
 Sof(S4)=1-FVAR(2)
 Sof(S3)=FVAR(2)
 Sof(S6)=1-FVAR(3)
 Sof(S5)=FVAR(3)
 Sof(S8)=1-FVAR(4)
 Sof(S7)=FVAR(4)
 Sof(S10)=1-FVAR(5)
 Sof(S9)=FVAR(5)
 Sof(S13)=0.5*(1-FVAR(7))
 Sof(S12)=0.5*FVAR(7)
 Fixed Sof: S11(0.5) C18(0.75) C19(0.75)
;
_atom_sites_solution_hydrogens   .
_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
Sb3 Sb 0.76136(6) 0.41202(4) 0.32921(5) 0.0944(4) Uani 1 1 d . . . . .
Sb1 Sb 0.48558(6) 0.66154(4) 0.33971(5) 0.0961(4) Uani 1 1 d . . . . .
Sb2 Sb 0.75258(6) 0.42139(4) 0.14653(5) 0.0967(4) Uani 1 1 d . . . . .
I13 I 0.85256(6) 0.36999(4) 0.23148(5) 0.1038(4) Uani 1 1 d . . . . .
Sb4 Sb 0.50731(6) 0.17402(4) 0.34067(5) 0.1002(4) Uani 1 1 d . . . . .
I7 I 0.63254(6) 0.39481(4) 0.23754(6) 0.1065(4) Uani 1 1 d . . . . .
I3 I 0.61087(6) 0.62618(4) 0.26578(5) 0.1105(4) Uani 1 1 d . . . . .
I9 I 0.77586(7) 0.49018(4) 0.24680(6) 0.1122(4) Uani 1 1 d . . . . .
I14 I 0.88290(7) 0.43434(5) 0.39757(6) 0.1193(5) Uani 1 1 d . . . . .
I15 I 0.500000 0.24370(6) 0.250000 0.1200(6) Uani 1 2 d S T P . .
I6 I 0.66057(7) 0.47251(5) 0.07983(6) 0.1204(5) Uani 1 1 d . . . . .
I12 I 0.75099(8) 0.33468(5) 0.38304(6) 0.1213(5) Uani 1 1 d . . . . .
I18 I 0.60676(7) 0.12974(5) 0.24676(6) 0.1228(5) Uani 1 1 d . . . . .
I4 I 0.58372(7) 0.69245(5) 0.42547(6) 0.1234(5) Uani 1 1 d . . . . .
I2 I 0.46756(8) 0.58891(5) 0.40406(6) 0.1237(5) Uani 1 1 d . . . . .
I19 I 0.50359(8) 0.10928(5) 0.42370(6) 0.1238(5) Uani 1 1 d . . . . .
I8 I 0.72093(8) 0.35323(5) 0.07512(6) 0.1234(5) Uani 1 1 d . . . . .
I11 I 0.66962(7) 0.44935(5) 0.41052(7) 0.1288(5) Uani 1 1 d . . . . .
I1 I 0.36755(8) 0.70063(5) 0.38999(7) 0.1341(5) Uani 1 1 d . . . . .
I10 I 0.87436(8) 0.44164(5) 0.08254(7) 0.1331(5) Uani 1 1 d . . . . .
I16 I 0.40742(8) 0.21861(5) 0.40615(6) 0.1338(6) Uani 1 1 d . . . . .
I5 I 0.500000 0.73496(6) 0.250000 0.1444(8) Uani 1 2 d S T P . .
I17 I 0.62546(8) 0.21307(5) 0.39391(7) 0.1369(6) Uani 1 1 d . . . . .
S3 S 0.7711(4) 0.2584(3) 0.2430(4) 0.145(3) Uani 0.793(12) 1 d D U . A 1
S13 S 0.500000 0.4827(4) 0.250000 0.142(5) Uani 0.672(17) 2 d S TU P B 1
S7 S 0.7400(5) 0.5793(3) 0.0728(4) 0.123(4) Uani 0.557(12) 1 d D U . C 1
S1 S 1.0037(5) 0.3382(3) 0.0785(4) 0.123(4) Uani 0.553(13) 1 d D U . D 1
S10 S 0.7515(5) 0.5813(3) 0.3712(4) 0.137(4) Uani 0.566(13) 1 d D U . E 1
S6 S 0.5101(6) 0.3351(4) 0.0825(6) 0.156(5) Uani 0.561(13) 1 d D U . F 1
S2 S 0.9934(7) 0.2993(4) 0.0996(6) 0.140(6) Uani 0.447(13) 1 d D U . D 2
S8 S 0.8025(6) 0.5986(4) 0.1019(5) 0.124(5) Uani 0.443(12) 1 d D U . C 2
S9 S 0.7618(8) 0.5822(5) 0.4364(6) 0.151(6) Uani 0.434(13) 1 d D U . E 2
S11 S 0.9702(6) 0.5021(4) 0.2514(10) 0.193(8) Uani 0.5 1 d D U . . .
S5 S 0.4524(8) 0.3593(5) 0.1028(7) 0.173(6) Uani 0.439(13) 1 d D U . F 2
C3 C 0.9189(8) 0.3216(7) 0.0709(13) 0.178(10) Uani 1 1 d D U . . .
C12 C 0.7657(12) 0.6232(6) 0.0419(10) 0.165(9) Uani 1 1 d D U . . .
C2 C 1.0263(13) 0.3305(7) 0.1519(6) 0.167(10) Uani 1 1 d D U . . .
C11 C 0.8156(9) 0.5506(5) 0.0741(11) 0.153(8) Uani 1 1 d D U . . .
C1 C 1.0540(12) 0.3032(7) 0.0447(9) 0.176(11) Uani 1 1 d D U . . .
C10 C 0.7353(10) 0.5896(9) 0.1477(7) 0.172(10) Uani 1 1 d D U . . .
C8 C 0.5185(11) 0.3866(5) 0.0718(11) 0.154(9) Uani 1 1 d D U . . .
C9 C 0.4321(10) 0.3297(9) 0.0424(10) 0.192(12) Uani 1 1 d D U . . .
C7 C 0.4912(14) 0.3296(8) 0.1542(8) 0.195(9) Uani 1 1 d D U . . .
C14 C 0.6787(10) 0.5713(8) 0.4127(12) 0.161(9) Uani 1 1 d D U . . .
C13 C 0.7756(13) 0.6267(5) 0.4006(10) 0.160(9) Uani 1 1 d D U . . .
C15 C 0.8157(12) 0.5501(7) 0.4003(11) 0.192(12) Uani 1 1 d D U . . .
C16 C 1.000000 0.4536(6) 0.250000 0.20(2) Uani 1 2 d DS TU P . .
C17 C 1.007(2) 0.5261(8) 0.3102(9) 0.199(13) Uani 1 1 d D U . . .
C4 C 0.6931(8) 0.2852(6) 0.2332(11) 0.134(7) Uani 1 1 d D U . . .
C5 C 0.8028(14) 0.2585(9) 0.1719(8) 0.185(11) Uani 1 1 d D U . . .
C6 C 0.7471(13) 0.2088(5) 0.2530(13) 0.174(8) Uani 1 1 d D U . . .
S4 S 0.7269(13) 0.2433(6) 0.2016(11) 0.162(8) Uani 0.207(12) 1 d D U . A 2
S12 S 0.500000 0.5240(10) 0.250000 0.160(8) Uani 0.328(17) 2 d S TU P B 2
C18 C 0.4250(18) 0.5140(10) 0.255(2) 0.166(9) Uani 0.75 1 d . U . . .
C19 C 0.489(2) 0.4784(10) 0.1894(19) 0.165(9) Uani 0.75 1 d . 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
Sb3 I13 3.2056(17) . ?
Sb3 I7 3.2573(16) . ?
Sb3 I9 3.2492(19) . ?
Sb3 I14 2.8783(17) . ?
Sb3 I12 2.8834(19) . ?
Sb3 I11 2.8839(18) . ?
Sb1 I3 3.2064(17) . ?
Sb1 I3 3.2345(17) 2_655 ?
Sb1 I4 2.8823(18) . ?
Sb1 I2 2.8752(19) . ?
Sb1 I1 2.8851(19) . ?
Sb1 I5 3.226(2) . ?
Sb2 I13 3.2047(17) . ?
Sb2 I7 3.2726(18) . ?
Sb2 I9 3.2804(18) . ?
Sb2 I6 2.8758(18) . ?
Sb2 I8 2.8693(19) . ?
Sb2 I10 2.8740(19) . ?
Sb4 I15 3.130(2) . ?
Sb4 I18 3.2712(19) . ?
Sb4 I18 3.2870(18) 2_655 ?
Sb4 I19 2.8908(19) . ?
Sb4 I16 2.8847(19) . ?
Sb4 I17 2.8673(19) . ?
S3 C4 1.756(13) . ?
S3 C5 1.752(14) . ?
S3 C6 1.746(14) . ?
S13 C18 1.79(3) . ?
S13 C18 1.79(3) 2_655 ?
S13 C19 1.41(4) . ?
S13 C19 1.41(4) 2_655 ?
S7 C12 1.714(14) . ?
S7 C11 1.743(14) . ?
S7 C10 1.756(14) . ?
S1 C3 1.726(14) . ?
S1 C2 1.746(13) . ?
S1 C1 1.717(14) . ?
S10 C14 1.744(14) . ?
S10 C13 1.726(14) . ?
S10 C15 1.739(14) . ?
S6 C8 1.754(14) . ?
S6 C9 1.747(14) . ?
S6 C7 1.701(15) . ?
S2 C3 1.729(14) . ?
S2 C2 1.700(14) . ?
S2 C1 1.740(14) . ?
S8 C12 1.740(14) . ?
S8 C11 1.754(14) . ?
S8 C10 1.713(14) . ?
S9 C14 1.71(3) . ?
S9 C13 1.728(14) . ?
S9 C15 1.721(15) . ?
S11 S11 1.15(2) 2_755 ?
S11 C16 1.726(15) . ?
S11 C17 1.70(3) 2_755 ?
S11 C17 1.705(14) . ?
S5 C8 1.732(14) . ?
S5 C9 1.743(14) . ?
S5 C7 1.700(15) . ?
C4 S4 1.715(15) . ?
C5 S4 1.703(15) . ?
C6 S4 1.691(15) . ?
S12 C18 1.49(4) 2_655 ?
S12 C18 1.49(4) . ?
S12 C19 2.08(4) . ?
S12 C19 2.08(4) 2_655 ?

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
I13 Sb3 I7 83.76(4) . . ?
I13 Sb3 I9 83.85(4) . . ?
I9 Sb3 I7 80.98(4) . . ?
I14 Sb3 I13 92.56(5) . . ?
I14 Sb3 I7 171.90(6) . . ?
I14 Sb3 I9 91.48(5) . . ?
I14 Sb3 I12 93.75(5) . . ?
I14 Sb3 I11 92.05(5) . . ?
I12 Sb3 I13 86.99(5) . . ?
I12 Sb3 I7 93.25(5) . . ?
I12 Sb3 I9 169.65(6) . . ?
I12 Sb3 I11 93.72(6) . . ?
I11 Sb3 I13 175.28(6) . . ?
I11 Sb3 I7 91.54(5) . . ?
I11 Sb3 I9 95.02(5) . . ?
I3 Sb1 I3 83.84(5) . 2_655 ?
I3 Sb1 I5 82.44(4) . . ?
I4 Sb1 I3 173.93(6) . 2_655 ?
I4 Sb1 I3 90.38(5) . . ?
I4 Sb1 I1 94.08(6) . . ?
I4 Sb1 I5 95.42(5) . . ?
I2 Sb1 I3 93.37(5) . . ?
I2 Sb1 I3 89.88(5) . 2_655 ?
I2 Sb1 I4 92.33(6) . . ?
I2 Sb1 I1 94.29(6) . . ?
I2 Sb1 I5 171.21(6) . . ?
I1 Sb1 I3 170.97(6) . . ?
I1 Sb1 I3 91.38(5) . 2_655 ?
I1 Sb1 I5 89.32(5) . . ?
I5 Sb1 I3 82.00(4) . 2_655 ?
I13 Sb2 I7 83.53(4) . . ?
I13 Sb2 I9 83.37(4) . . ?
I7 Sb2 I9 80.29(4) . . ?
I6 Sb2 I13 174.43(6) . . ?
I6 Sb2 I7 93.89(5) . . ?
I6 Sb2 I9 91.34(5) . . ?
I8 Sb2 I13 91.85(5) . . ?
I8 Sb2 I7 90.20(5) . . ?
I8 Sb2 I9 169.75(6) . . ?
I8 Sb2 I6 93.10(5) . . ?
I8 Sb2 I10 93.50(6) . . ?
I10 Sb2 I13 87.37(5) . . ?
I10 Sb2 I7 170.28(6) . . ?
I10 Sb2 I9 95.31(5) . . ?
I10 Sb2 I6 94.89(6) . . ?
Sb2 I13 Sb3 81.81(4) . . ?
I15 Sb4 I18 85.14(4) . 2_655 ?
I15 Sb4 I18 85.41(5) . . ?
I18 Sb4 I18 77.59(5) . 2_655 ?
I19 Sb4 I15 176.00(6) . . ?
I19 Sb4 I18 91.95(5) . 2_655 ?
I19 Sb4 I18 96.66(6) . . ?
I16 Sb4 I15 86.46(5) . . ?
I16 Sb4 I18 170.21(6) . . ?
I16 Sb4 I18 96.29(5) . 2_655 ?
I16 Sb4 I19 91.14(6) . . ?
I17 Sb4 I15 87.85(5) . . ?
I17 Sb4 I18 91.05(5) . . ?
I17 Sb4 I18 167.08(6) . 2_655 ?
I17 Sb4 I19 95.51(6) . . ?
I17 Sb4 I16 94.09(6) . . ?
Sb3 I7 Sb2 80.01(4) . . ?
Sb1 I3 Sb1 80.53(5) . 2_655 ?
Sb3 I9 Sb2 80.01(4) . . ?
Sb4 I15 Sb4 83.26(7) . 2_655 ?
Sb4 I18 Sb4 78.70(5) . 2_655 ?
Sb1 I5 Sb1 80.36(6) 2_655 . ?
C5 S3 C4 101.3(12) . . ?
C6 S3 C4 106.0(12) . . ?
C6 S3 C5 102.8(14) . . ?
C18 S13 C18 108(2) . 2_655 ?
C19 S13 C18 91(2) . . ?
C19 S13 C18 96(2) . 2_655 ?
C19 S13 C18 91(2) 2_655 2_655 ?
C19 S13 C18 96(2) 2_655 . ?
C19 S13 C19 168(3) . 2_655 ?
C12 S7 C11 103.6(12) . . ?
C12 S7 C10 104.9(13) . . ?
C11 S7 C10 98.9(13) . . ?
C3 S1 C2 105.1(13) . . ?
C1 S1 C3 105.9(14) . . ?
C1 S1 C2 101.8(12) . . ?
C13 S10 C14 99.7(13) . . ?
C13 S10 C15 101.6(13) . . ?
C15 S10 C14 104.2(14) . . ?
C9 S6 C8 96.3(14) . . ?
C7 S6 C8 105.2(14) . . ?
C7 S6 C9 107.2(14) . . ?
C3 S2 C1 104.8(13) . . ?
C2 S2 C3 107.0(15) . . ?
C2 S2 C1 102.7(13) . . ?
C12 S8 C11 102.1(12) . . ?
C10 S8 C12 105.7(13) . . ?
C10 S8 C11 100.2(13) . . ?
C14 S9 C13 100.8(13) . . ?
C14 S9 C15 106.3(14) . . ?
C15 S9 C13 102.2(14) . . ?
S11 S11 C16 70.6(4) 2_755 . ?
S11 S11 C17 70.6(16) 2_755 2_755 ?
S11 S11 C17 69.9(19) 2_755 . ?
C17 S11 C16 109.4(14) . . ?
C17 S11 C16 109.8(12) 2_755 . ?
C17 S11 C17 108.7(18) 2_755 . ?
C8 S5 C9 97.3(14) . . ?
C7 S5 C8 106.2(14) . . ?
C7 S5 C9 107.4(15) . . ?
S11 C16 S11 38.9(9) . 2_755 ?
S11 C17 S11 39.5(9) 2_755 . ?
C5 S4 C4 105.1(15) . . ?
C6 S4 C4 110.4(16) . . ?
C6 S4 C5 107.4(17) . . ?
C18 S12 C18 154(4) 2_655 . ?
C18 S12 C19 83(2) 2_655 . ?
C18 S12 C19 78(2) 2_655 2_655 ?
C18 S12 C19 78(2) . . ?
C18 S12 C19 83(2) . 2_655 ?
C19 S12 C19 85(2) . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
