# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2095630'
loop_
_audit_author_name
_audit_author_address
'Li Yilin'
;ShanghaiTech University
China
;
_audit_update_record             
;
2021-07-25 deposited with the CCDC.	2021-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi I O7 S'
_chemical_formula_weight         479.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4355(2)
_cell_length_b                   6.9168(2)
_cell_length_c                   8.3374(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.168(2)
_cell_angle_gamma                90
_cell_volume                     525.17(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6149
_cell_measurement_theta_min      2.9180
_cell_measurement_theta_max      33.1390

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.070
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    39.827
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.27195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5685
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.699
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1159
_reflns_number_gt                1132
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+4.6072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1159
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0493
_refine_ls_wR_factor_gt          0.0490
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.69918(3) 0.14050(4) 0.97987(3) 0.01523(9) Uani 1 1 d . . . . .
I1 I 1.03055(4) 0.21033(6) 1.36951(5) 0.00850(11) Uani 1 1 d . . . . .
S1 S 0.39450(16) 0.1687(2) 0.69007(18) 0.0079(3) Uani 1 1 d . . . . .
O1 O 0.8374(5) 0.2784(7) 1.2813(6) 0.0134(10) Uani 1 1 d . . . . .
O2 O 1.1019(5) 0.4554(6) 1.3923(6) 0.0121(9) Uani 1 1 d . . . . .
O3 O 1.0062(6) 0.1749(8) 1.5755(6) 0.0216(11) Uani 1 1 d . . . . .
O4 O 0.4104(5) 0.0992(7) 0.8637(6) 0.0136(9) Uani 1 1 d . . . . .
O5 O 0.5471(5) 0.1983(7) 0.6807(6) 0.0145(10) Uani 1 1 d . . . . .
O6 O 0.3147(5) 0.3545(6) 0.6735(6) 0.0141(10) Uani 1 1 d . . . . .
O7 O 0.3131(5) 0.0311(7) 0.5660(6) 0.0176(10) 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
Bi1 O2 2.291(4) 2_747 ?
Bi1 O6 2.340(5) 2_646 ?
Bi1 O1 2.426(5) 4_565 ?
Bi1 O4 2.495(5) 3_657 ?
Bi1 O5 2.563(5) . ?
Bi1 O4 2.657(5) . ?
Bi1 O1 2.686(5) . ?
Bi1 O5 2.713(5) 4_566 ?
Bi1 O7 2.727(5) 2_656 ?
I1 O3 1.808(5) . ?
I1 O2 1.816(4) . ?
I1 O1 1.839(4) . ?
S1 O7 1.467(5) . ?
S1 O5 1.477(5) . ?
S1 O6 1.477(5) . ?
S1 O4 1.495(5) . ?
O1 Bi1 2.426(4) 4_566 ?
O2 Bi1 2.291(4) 2_757 ?
O4 Bi1 2.495(5) 3_657 ?
O5 Bi1 2.713(5) 4_565 ?
O6 Bi1 2.340(5) 2_656 ?
O7 Bi1 2.727(5) 2_646 ?

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
O2 Bi1 O6 72.79(16) 2_747 2_646 ?
O2 Bi1 O1 85.73(16) 2_747 4_565 ?
O6 Bi1 O1 77.65(16) 2_646 4_565 ?
O2 Bi1 O4 77.68(16) 2_747 3_657 ?
O6 Bi1 O4 75.66(16) 2_646 3_657 ?
O1 Bi1 O4 151.74(16) 4_565 3_657 ?
O2 Bi1 O5 136.21(16) 2_747 . ?
O6 Bi1 O5 70.31(16) 2_646 . ?
O1 Bi1 O5 64.14(14) 4_565 . ?
O4 Bi1 O5 114.17(15) 3_657 . ?
O2 Bi1 O4 138.27(16) 2_747 . ?
O6 Bi1 O4 78.71(15) 2_646 . ?
O1 Bi1 O4 117.34(14) 4_565 . ?
O4 Bi1 O4 66.00(17) 3_657 . ?
O5 Bi1 O4 53.32(14) . . ?
O2 Bi1 O1 67.96(15) 2_747 . ?
O6 Bi1 O1 139.07(15) 2_646 . ?
O1 Bi1 O1 109.88(14) 4_565 . ?
O4 Bi1 O1 85.01(15) 3_657 . ?
O5 Bi1 O1 150.07(15) . . ?
O4 Bi1 O1 125.45(13) . . ?
O2 Bi1 O5 116.32(16) 2_747 4_566 ?
O6 Bi1 O5 136.16(15) 2_646 4_566 ?
O1 Bi1 O5 142.32(16) 4_565 4_566 ?
O4 Bi1 O5 65.92(15) 3_657 4_566 ?
O5 Bi1 O5 106.54(14) . 4_566 ?
O4 Bi1 O5 67.16(14) . 4_566 ?
O1 Bi1 O5 58.83(13) . 4_566 ?
O2 Bi1 O7 128.19(15) 2_747 2_656 ?
O6 Bi1 O7 140.04(16) 2_646 2_656 ?
O1 Bi1 O7 71.68(15) 4_565 2_656 ?
O4 Bi1 O7 136.34(15) 3_657 2_656 ?
O5 Bi1 O7 73.52(15) . 2_656 ?
O4 Bi1 O7 93.07(14) . 2_656 ?
O1 Bi1 O7 76.82(15) . 2_656 ?
O5 Bi1 O7 70.71(15) 4_566 2_656 ?
O3 I1 O2 99.4(2) . . ?
O3 I1 O1 93.2(2) . . ?
O2 I1 O1 96.0(2) . . ?
O7 S1 O5 113.0(3) . . ?
O7 S1 O6 109.8(3) . . ?
O5 S1 O6 110.8(3) . . ?
O7 S1 O4 112.0(3) . . ?
O5 S1 O4 104.1(3) . . ?
O6 S1 O4 106.9(3) . . ?
I1 O1 Bi1 116.1(2) . 4_566 ?
I1 O1 Bi1 118.1(2) . . ?
Bi1 O1 Bi1 120.29(17) 4_566 . ?
I1 O2 Bi1 143.8(2) . 2_757 ?
S1 O4 Bi1 140.3(3) . 3_657 ?
S1 O4 Bi1 98.7(2) . . ?
Bi1 O4 Bi1 114.00(17) 3_657 . ?
S1 O5 Bi1 103.4(2) . . ?
S1 O5 Bi1 140.4(3) . 4_565 ?
Bi1 O5 Bi1 114.40(17) . 4_565 ?
S1 O6 Bi1 137.8(3) . 2_656 ?
S1 O7 Bi1 137.5(3) . 2_646 ?

_refine_diff_density_max         1.364
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.252

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2095629'
loop_
_audit_author_name
_audit_author_address
'Li Yilin'
;ShanghaiTech University
China
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2021-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi Cd I O11 S2'
_chemical_formula_weight         688.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cd Cd -0.8075 1.2024 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.777(2)
_cell_length_b                   6.8491(9)
_cell_length_c                   9.9835(14)
_cell_angle_alpha                90
_cell_angle_beta                 103.226(15)
_cell_angle_gamma                90
_cell_volume                     850.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2425
_cell_measurement_theta_min      3.6020
_cell_measurement_theta_max      30.0760

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.376
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    27.341
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3468
_diffrn_reflns_number            6764
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.276
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1736
_reflns_number_gt                1499
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0119P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1736
_refine_ls_number_parameters     145
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0534
_refine_ls_wR_factor_gt          0.0500
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 0.93845(5) 0.79152(8) 0.39007(6) 0.01157(16) Uani 1 1 d . . . . .
Bi1 Bi 0.68823(3) 0.23363(4) 0.50179(3) 0.01250(11) Uani 1 1 d . . . . .
I1 I 0.47451(5) 0.16369(7) 0.22107(5) 0.00868(14) Uani 1 1 d . . . . .
S1 S 0.88481(18) 0.2869(3) 0.31530(19) 0.0093(4) Uani 1 1 d . . . . .
S2 S 0.75367(18) 0.7338(3) 0.07342(19) 0.0094(4) Uani 1 1 d . . . . .
O1 O 0.5720(5) 0.0387(7) 0.3613(5) 0.0124(13) Uani 1 1 d . . . . .
O2 O 0.5477(5) 0.1807(8) 0.0907(5) 0.0167(14) Uani 1 1 d . . . . .
O3 O 0.4328(5) -0.1099(7) 0.1732(5) 0.0098(12) Uani 1 1 d . U . . .
O4 O 0.9551(5) 0.1345(7) 0.3957(5) 0.0128(13) Uani 1 1 d . . . . .
O5 O 0.7707(5) 0.2340(8) 0.3020(6) 0.0180(14) Uani 1 1 d . . . . .
O6 O 0.9020(5) 0.2967(8) 0.1746(5) 0.0170(14) Uani 1 1 d . . . . .
O7 O 0.9082(6) 0.4705(8) 0.3892(6) 0.0262(17) Uani 1 1 d . . . . .
O8 O 0.8424(5) 0.8172(8) 0.1758(6) 0.0209(15) Uani 1 1 d . . . . .
O9 O 0.7946(5) 0.6219(8) -0.0295(5) 0.0166(14) Uani 1 1 d . . . . .
O10 O 0.6876(5) 0.5953(8) 0.1321(5) 0.0193(14) Uani 1 1 d . . . . .
O11 O 0.6855(5) 0.8936(8) 0.0037(6) 0.0217(16) 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
Cd1 O8 2.217(6) . ?
Cd1 O7 2.232(5) . ?
Cd1 O9 2.247(6) 4_576 ?
Cd1 O6 2.275(6) 2_755 ?
Cd1 O4 2.313(5) 3_766 ?
Cd1 O4 2.358(5) 1_565 ?
Bi1 O1 2.236(5) . ?
Bi1 O2 2.255(6) 4_566 ?
Bi1 O3 2.314(5) 2_655 ?
Bi1 O5 2.460(6) . ?
Bi1 O11 2.554(5) 4_576 ?
Bi1 O10 2.603(6) 4_566 ?
I1 O2 1.771(6) . ?
I1 O1 1.856(5) . ?
I1 O3 1.976(5) . ?
I1 O3 2.085(5) 2_655 ?
S1 O7 1.454(6) . ?
S1 O6 1.472(6) . ?
S1 O5 1.478(7) . ?
S1 O4 1.486(5) . ?
S2 O8 1.458(6) . ?
S2 O9 1.470(6) . ?
S2 O11 1.471(6) . ?
S2 O10 1.477(6) . ?
O2 Bi1 2.255(6) 4_565 ?
O3 I1 2.085(5) 2_645 ?
O3 Bi1 2.315(5) 2_645 ?
O4 Cd1 2.313(5) 3_766 ?
O4 Cd1 2.358(5) 1_545 ?
O6 Cd1 2.275(6) 2_745 ?
O9 Cd1 2.247(6) 4_575 ?
O10 Bi1 2.603(6) 4_565 ?
O11 Bi1 2.554(5) 4_575 ?

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
O8 Cd1 O7 91.0(2) . . ?
O8 Cd1 O9 90.4(2) . 4_576 ?
O7 Cd1 O9 96.1(2) . 4_576 ?
O8 Cd1 O6 93.4(2) . 2_755 ?
O7 Cd1 O6 100.4(2) . 2_755 ?
O9 Cd1 O6 163.0(2) 4_576 2_755 ?
O8 Cd1 O4 162.51(19) . 3_766 ?
O7 Cd1 O4 106.49(19) . 3_766 ?
O9 Cd1 O4 88.1(2) 4_576 3_766 ?
O6 Cd1 O4 83.3(2) 2_755 3_766 ?
O8 Cd1 O4 88.32(19) . 1_565 ?
O7 Cd1 O4 174.8(2) . 1_565 ?
O9 Cd1 O4 78.8(2) 4_576 1_565 ?
O6 Cd1 O4 84.8(2) 2_755 1_565 ?
O4 Cd1 O4 74.29(19) 3_766 1_565 ?
O1 Bi1 O2 85.9(2) . 4_566 ?
O1 Bi1 O3 64.52(18) . 2_655 ?
O2 Bi1 O3 73.8(2) 4_566 2_655 ?
O1 Bi1 O5 80.7(2) . . ?
O2 Bi1 O5 147.81(19) 4_566 . ?
O3 Bi1 O5 74.0(2) 2_655 . ?
O1 Bi1 O11 126.38(18) . 4_576 ?
O2 Bi1 O11 73.9(2) 4_566 4_576 ?
O3 Bi1 O11 62.26(17) 2_655 4_576 ?
O5 Bi1 O11 90.80(18) . 4_576 ?
O1 Bi1 O10 73.71(18) . 4_566 ?
O2 Bi1 O10 86.26(19) 4_566 4_566 ?
O3 Bi1 O10 134.45(19) 2_655 4_566 ?
O5 Bi1 O10 117.21(18) . 4_566 ?
O11 Bi1 O10 149.35(17) 4_576 4_566 ?
O2 I1 O1 102.0(3) . . ?
O2 I1 O3 92.5(2) . . ?
O1 I1 O3 80.9(2) . . ?
O2 I1 O3 89.4(2) . 2_655 ?
O1 I1 O3 75.9(2) . 2_655 ?
O3 I1 O3 156.60(14) . 2_655 ?
O7 S1 O6 112.7(4) . . ?
O7 S1 O5 110.0(4) . . ?
O6 S1 O5 106.6(3) . . ?
O7 S1 O4 107.7(3) . . ?
O6 S1 O4 110.1(3) . . ?
O5 S1 O4 109.8(3) . . ?
O8 S2 O9 110.5(4) . . ?
O8 S2 O11 108.7(3) . . ?
O9 S2 O11 108.9(3) . . ?
O8 S2 O10 113.4(3) . . ?
O9 S2 O10 105.6(3) . . ?
O11 S2 O10 109.6(4) . . ?
I1 O1 Bi1 115.6(2) . . ?
I1 O2 Bi1 155.2(3) . 4_565 ?
I1 O3 I1 119.5(3) . 2_645 ?
I1 O3 Bi1 135.9(2) . 2_645 ?
I1 O3 Bi1 103.98(19) 2_645 2_645 ?
S1 O4 Cd1 120.0(3) . 3_766 ?
S1 O4 Cd1 130.3(3) . 1_545 ?
Cd1 O4 Cd1 105.71(19) 3_766 1_545 ?
S1 O5 Bi1 121.6(3) . . ?
S1 O6 Cd1 127.5(4) . 2_745 ?
S1 O7 Cd1 150.4(4) . . ?
S2 O8 Cd1 144.6(4) . . ?
S2 O9 Cd1 124.3(3) . 4_575 ?
S2 O10 Bi1 106.9(3) . 4_565 ?
S2 O11 Bi1 137.7(4) . 4_575 ?

_refine_diff_density_max         1.426
_refine_diff_density_min         -1.794
_refine_diff_density_rms         0.320

