# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1915413'
loop_
_audit_author_name
_audit_author_address
'Kaichuang Chen'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-05-11 deposited with the CCDC.	2019-07-10 downloaded from the CCDC.
;
_audit_creation_date             2019-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        (NH4)2Bi2(SO4)2Cl4
_chemical_formula_moiety         'Bi2 Cl4 O8 S2, 2(H4 N)'
_chemical_formula_sum            'Bi2 H8 Cl4 N2 O8 S2'
_chemical_formula_weight         787.96
_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
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.3845(3)
_cell_length_b                   6.3593(3)
_cell_length_c                   15.5636(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     730.87(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2747
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      60.3350
_cell_measurement_theta_min      2.4820
_shelx_estimated_absorpt_T_max   0.520
_shelx_estimated_absorpt_T_min   0.117
_exptl_absorpt_coefficient_mu    25.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by ---'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2884
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         2.617
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.669
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                1528
_reflns_number_total             1560
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         2.186
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.382
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       0.0079(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1560
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+5.3249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0899
_refine_special_details          
'Refined as a 2-component perfect inversion twin.,Twin'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(S1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Riding coordinates:
 N1(H1A,H1B,H1C), N1(H1D)
;
_atom_sites_solution_hydrogens   difmap
_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 0.38328(6) 0.73745(7) 0.36707(3) 0.0060(2) Uani 1 1 d . . . . .
Cl1 Cl 0.0839(4) 0.8156(5) 0.3028(2) 0.0105(7) Uani 1 1 d . . . . .
Cl2 Cl 0.2389(4) 0.6535(6) 0.51175(19) 0.0081(7) Uani 1 1 d . . . . .
O2 O 0.4971(13) 0.1232(16) 0.2859(6) 0.010(2) Uani 1 1 d . U . . .
O3 O 0.3531(14) 0.0955(14) 0.4226(6) 0.0067(18) Uani 1 1 d . . . . .
O4 O 0.2884(13) 0.3981(15) 0.3321(6) 0.0077(19) Uani 1 1 d . . . . .
S1 S 0.4311(4) 0.2456(5) 0.35990(18) 0.0043(6) Uani 1 1 d . U . . .
N1 N 0.4504(15) 0.233(2) 0.5941(7) 0.012(2) Uani 1 1 d . . . . .
H1A H 0.527238 0.340273 0.590593 0.014 Uiso 1 1 d R . . . .
H1B H 0.351318 0.272993 0.622163 0.014 Uiso 1 1 d R . . . .
H1C H 0.502788 0.127073 0.622163 0.014 Uiso 1 1 d R . . . .
H1D H 0.420408 0.190723 0.541433 0.014 Uiso 1 1 d R . . . .
O1 O 0.5751(14) 0.3698(16) 0.3999(6) 0.013(2) Uiso 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.0059(3) 0.0068(3) 0.0054(3) 0.00003(18) 0.00070(14) -0.00017(19)
Cl1 0.0088(13) 0.0148(16) 0.0079(13) -0.0018(12) -0.0042(11) 0.0025(12)
Cl2 0.0088(14) 0.0115(17) 0.0039(13) 0.0019(12) 0.0012(11) 0.0020(12)
O2 0.010(2) 0.010(2) 0.010(2) 0.0001(13) 0.0010(12) 0.0001(13)
O3 0.012(5) 0.003(4) 0.005(4) -0.001(3) 0.001(4) 0.003(4)
O4 0.005(4) 0.010(5) 0.007(4) -0.006(4) 0.000(4) 0.001(4)
S1 0.0044(9) 0.0037(10) 0.0047(10) -0.0014(10) 0.0005(8) 0.0008(8)
N1 0.010(5) 0.020(7) 0.005(5) 0.001(5) -0.003(4) -0.005(5)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Cl1 2.477(3) . ?
Bi1 Cl2 2.548(3) . ?
Bi1 O2 2.641(10) 3_655 ?
Bi1 O3 2.445(9) 1_565 ?
Bi1 O4 2.333(9) . ?
O2 S1 1.473(10) . ?
O3 S1 1.481(9) . ?
O4 S1 1.497(10) . ?
S1 O1 1.464(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Bi1 Cl2 91.46(11) . . ?
Cl1 Bi1 O2 89.4(2) . 3_655 ?
Cl2 Bi1 O2 151.5(2) . 3_655 ?
O3 Bi1 Cl1 82.8(2) 1_565 . ?
O3 Bi1 Cl2 81.1(2) 1_565 . ?
O3 Bi1 O2 127.2(3) 1_565 3_655 ?
O4 Bi1 Cl1 79.8(2) . . ?
O4 Bi1 Cl2 83.5(3) . . ?
O4 Bi1 O2 68.6(3) . 3_655 ?
O4 Bi1 O3 156.4(3) . 1_565 ?
S1 O2 Bi1 132.1(6) . 3_645 ?
S1 O3 Bi1 109.4(5) . 1_545 ?
S1 O4 Bi1 108.7(5) . . ?
O2 S1 O3 107.6(6) . . ?
O2 S1 O4 110.4(6) . . ?
O3 S1 O4 109.5(6) . . ?
O1 S1 O2 112.2(6) . . ?
O1 S1 O3 110.5(6) . . ?
O1 S1 O4 106.6(6) . . ?

_olex2_exptl_crystal_mounting_method 'The crystal was mounted on a None'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       NLO
####################################################################### 
# 
# 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 1915416'
loop_
_audit_author_name
_audit_author_address
'Kaichuang Chen'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-05-11 deposited with the CCDC.	2019-07-10 downloaded from the CCDC.
;
_audit_creation_date             2019-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        Rb2Bi2(SO4)2Cl4
_chemical_formula_moiety         '0.5(Bi4 Cl8 O16 Rb4 S4)'
_chemical_formula_sum            'Bi2 Cl4 O8 Rb2 S2'
_chemical_formula_weight         922.82
_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
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.3352(3)
_cell_length_b                   7.4450(3)
_cell_length_c                   15.5302(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     732.49(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2665
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.1920
_cell_measurement_theta_min      2.4790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    31.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2917
_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         27.417
_diffrn_reflns_theta_min         2.623
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.672
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                1482
_reflns_number_total             1506
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         3.612
_refine_diff_density_min         -3.928
_refine_diff_density_rms         0.472
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       0.0052(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1506
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.062
_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)+(0.0715P)²+15.3113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1088
_refine_special_details          
'Refined as a 2-component perfect inversion twin.,Twin'
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.001 and
sigma for terminal atoms of 0.002
;
_atom_sites_solution_hydrogens   .
_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 0.01503(10) -0.36520(7) -0.38408(4) 0.0057(3) Uani 1 1 d . . . . .
Rb1 Rb 0.4724(3) -0.7970(2) -0.34297(10) 0.0096(4) Uani 1 1 d . . . . .
S1 S 0.4947(7) -0.8174(5) -0.1105(2) 0.0037(7) Uani 1 1 d . . . . .
Cl1 Cl -0.0655(7) -0.6632(5) -0.4464(2) 0.0078(8) Uani 1 1 d . . . . .
Cl2 Cl 0.0990(7) -0.5100(5) -0.2385(3) 0.0077(8) Uani 1 1 d . . . . .
O3 O 0.3445(19) -0.8972(17) -0.1723(7) 0.006(2) Uani 1 1 d . . . . .
O1 O 0.646(2) -0.9591(17) -0.0819(8) 0.007(2) Uani 1 1 d . . . . .
O4 O 0.621(2) -0.6748(18) -0.1522(8) 0.009(2) Uani 1 1 d . . . . .
O2 O 0.367(2) -0.7505(18) -0.0377(8) 0.008(2) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.0078(4) 0.0055(3) 0.0037(3) 0.00038(18) -0.0001(2) 0.0001(2)
Rb1 0.0165(8) 0.0065(6) 0.0059(6) 0.0013(5) 0.0006(7) 0.0002(6)
S1 0.0042(12) 0.0039(10) 0.0029(11) -0.0007(9) 0.0015(11) -0.0004(10)
Cl1 0.0097(13) 0.0079(12) 0.0059(11) -0.0013(10) 0.0004(10) -0.0011(10)
Cl2 0.0085(13) 0.0079(12) 0.0066(12) 0.0005(10) -0.0008(10) 0.0000(10)
O3 0.006(3) 0.006(3) 0.005(3) 0.0003(13) -0.0002(13) -0.0001(13)
O1 0.007(3) 0.007(3) 0.007(3) 0.0002(13) -0.0001(13) 0.0002(13)
O4 0.008(3) 0.008(3) 0.009(3) 0.0001(13) 0.0001(13) 0.0002(13)
O2 0.008(3) 0.008(3) 0.008(3) -0.0007(13) 0.0000(13) -0.0002(13)

_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 Rb1 4.3748(19) . ?
Bi1 S1 3.128(4) 3_654 ?
Bi1 Cl1 2.474(4) . ?
Bi1 Cl2 2.561(4) . ?
Bi1 O3 2.452(12) 3_554 ?
Bi1 O1 2.317(13) 3_654 ?
Bi1 O2 2.645(13) 2_544 ?
Rb1 S1 3.616(4) . ?
Rb1 S1 3.648(4) 3_654 ?
Rb1 Cl1 3.485(5) 1_655 ?
Rb1 Cl1 3.293(4) 4_534 ?
Rb1 Cl1 3.897(5) . ?
Rb1 Cl2 3.577(5) . ?
Rb1 Cl2 3.389(5) 3_644 ?
Rb1 O3 3.203(13) 3_654 ?
Rb1 O3 2.870(12) . ?
Rb1 O1 2.873(13) 3_654 ?
Rb1 O4 3.239(13) . ?
Rb1 O4 2.876(13) 3_644 ?
S1 O3 1.476(12) . ?
S1 O1 1.494(13) . ?
S1 O4 1.479(13) . ?
S1 O2 1.476(13) . ?

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
S1 Bi1 Rb1 55.22(8) 3_654 . ?
Cl1 Bi1 Rb1 62.27(10) . . ?
Cl1 Bi1 S1 107.23(12) . 3_654 ?
Cl1 Bi1 Cl2 90.63(13) . . ?
Cl1 Bi1 O2 89.8(3) . 2_544 ?
Cl2 Bi1 Rb1 54.84(10) . . ?
Cl2 Bi1 S1 82.25(12) . 3_654 ?
Cl2 Bi1 O2 151.1(3) . 2_544 ?
O3 Bi1 Rb1 119.5(3) 3_554 . ?
O3 Bi1 S1 160.6(3) 3_554 3_654 ?
O3 Bi1 Cl1 82.0(3) 3_554 . ?
O3 Bi1 Cl2 80.6(3) 3_554 . ?
O3 Bi1 O2 128.1(4) 3_554 2_544 ?
O1 Bi1 Rb1 36.7(3) 3_654 . ?
O1 Bi1 S1 27.0(3) 3_654 3_654 ?
O1 Bi1 Cl1 80.3(3) 3_654 . ?
O1 Bi1 Cl2 83.2(3) 3_654 . ?
O1 Bi1 O3 155.8(4) 3_654 3_554 ?
O1 Bi1 O2 68.4(4) 3_654 2_544 ?
O2 Bi1 Rb1 100.6(3) 2_544 . ?
O2 Bi1 S1 70.0(3) 2_544 3_654 ?
S1 Rb1 S1 103.69(10) . 3_654 ?
S1 Rb1 Cl1 117.16(10) . . ?
S1 Rb1 Cl1 73.63(9) 3_654 . ?
Cl1 Rb1 S1 172.17(11) 4_534 . ?
Cl1 Rb1 S1 116.08(11) 1_655 . ?
Cl1 Rb1 S1 65.23(10) 1_655 3_654 ?
Cl1 Rb1 S1 84.01(9) 4_534 3_654 ?
Cl1 Rb1 Cl1 68.23(8) 4_534 1_655 ?
Cl1 Rb1 Cl1 63.24(9) 4_534 . ?
Cl1 Rb1 Cl1 118.13(11) 1_655 . ?
Cl1 Rb1 Cl2 126.44(10) 1_655 . ?
Cl1 Rb1 Cl2 112.77(11) 4_534 3_644 ?
Cl1 Rb1 Cl2 117.14(11) 4_534 . ?
Cl2 Rb1 S1 64.94(10) 3_644 . ?
Cl2 Rb1 S1 62.81(9) . 3_654 ?
Cl2 Rb1 S1 119.08(11) 3_644 3_654 ?
Cl2 Rb1 S1 66.30(9) . . ?
Cl2 Rb1 Cl1 166.91(10) 3_644 . ?
Cl2 Rb1 Cl1 68.46(11) 3_644 1_655 ?
Cl2 Rb1 Cl1 57.05(9) . . ?
Cl2 Rb1 Cl2 129.79(7) 3_644 . ?
O3 Rb1 S1 23.8(2) 3_654 3_654 ?
O3 Rb1 S1 117.0(3) . 3_654 ?
O3 Rb1 S1 22.8(2) . . ?
O3 Rb1 S1 87.2(2) 3_654 . ?
O3 Rb1 Cl1 150.8(3) . 4_534 ?
O3 Rb1 Cl1 137.5(3) . 1_655 ?
O3 Rb1 Cl1 57.6(2) 3_654 1_655 ?
O3 Rb1 Cl1 100.6(2) 3_654 4_534 ?
O3 Rb1 Cl1 96.3(2) 3_654 . ?
O3 Rb1 Cl1 101.5(2) . . ?
O3 Rb1 Cl2 96.7(2) 3_654 3_644 ?
O3 Rb1 Cl2 69.6(2) 3_654 . ?
O3 Rb1 Cl2 76.1(3) . 3_644 ?
O3 Rb1 Cl2 63.2(3) . . ?
O3 Rb1 O3 106.0(3) . 3_654 ?
O3 Rb1 O1 121.9(4) . 3_654 ?
O3 Rb1 O4 46.4(3) . . ?
O3 Rb1 O4 64.3(3) 3_654 . ?
O3 Rb1 O4 73.2(4) . 3_644 ?
O1 Rb1 S1 116.9(3) 3_654 . ?
O1 Rb1 S1 22.8(3) 3_654 3_654 ?
O1 Rb1 Cl1 69.9(3) 3_654 4_534 ?
O1 Rb1 Cl1 77.4(3) 3_654 1_655 ?
O1 Rb1 Cl1 51.7(3) 3_654 . ?
O1 Rb1 Cl2 59.2(3) 3_654 . ?
O1 Rb1 Cl2 140.4(3) 3_654 3_644 ?
O1 Rb1 O3 46.5(3) 3_654 3_654 ?
O1 Rb1 O4 142.4(4) 3_654 3_644 ?
O1 Rb1 O4 101.6(3) 3_654 . ?
O4 Rb1 S1 24.1(2) . . ?
O4 Rb1 S1 83.7(2) . 3_654 ?
O4 Rb1 S1 89.6(3) 3_644 . ?
O4 Rb1 S1 164.5(3) 3_644 3_654 ?
O4 Rb1 Cl1 116.1(3) 3_644 1_655 ?
O4 Rb1 Cl1 124.0(3) . . ?
O4 Rb1 Cl1 93.4(3) 3_644 . ?
O4 Rb1 Cl1 162.8(3) . 4_534 ?
O4 Rb1 Cl1 95.6(2) . 1_655 ?
O4 Rb1 Cl1 82.6(3) 3_644 4_534 ?
O4 Rb1 Cl2 73.6(3) 3_644 3_644 ?
O4 Rb1 Cl2 63.7(3) . 3_644 ?
O4 Rb1 Cl2 117.4(3) 3_644 . ?
O4 Rb1 Cl2 67.0(3) . . ?
O4 Rb1 O3 170.2(4) 3_644 3_654 ?
O4 Rb1 O4 111.0(3) 3_644 . ?
Bi1 S1 Rb1 90.96(10) 3_644 . ?
Bi1 S1 Rb1 93.11(10) 3_644 3_654 ?
Bi1 S1 Rb1 80.02(10) 3_644 3_644 ?
Rb1 S1 Rb1 81.13(8) . 3_644 ?
Rb1 S1 Rb1 157.13(11) 3_644 3_654 ?
Rb1 S1 Rb1 77.17(7) . 3_654 ?
O3 S1 Bi1 125.2(5) . 3_644 ?
O3 S1 Rb1 48.9(5) . . ?
O3 S1 Rb1 108.1(5) . 3_654 ?
O3 S1 Rb1 61.0(5) . 3_644 ?
O3 S1 O1 108.9(7) . . ?
O3 S1 O4 110.7(7) . . ?
O1 S1 Bi1 44.7(5) . 3_644 ?
O1 S1 Rb1 135.5(5) . 3_654 ?
O1 S1 Rb1 110.6(5) . . ?
O1 S1 Rb1 48.0(5) . 3_644 ?
O4 S1 Bi1 62.1(5) . 3_644 ?
O4 S1 Rb1 125.8(5) . 3_644 ?
O4 S1 Rb1 35.6(5) . 3_654 ?
O4 S1 Rb1 63.5(5) . . ?
O4 S1 O1 106.8(8) . . ?
O2 S1 Bi1 127.1(6) . 3_644 ?
O2 S1 Rb1 136.8(6) . . ?
O2 S1 Rb1 120.9(6) . 3_644 ?
O2 S1 Rb1 80.7(5) . 3_654 ?
O2 S1 O3 106.3(7) . . ?
O2 S1 O1 111.3(7) . . ?
O2 S1 O4 112.9(8) . . ?
Bi1 Cl1 Rb1 117.03(14) . 4_434 ?
Bi1 Cl1 Rb1 104.43(13) . 1_455 ?
Bi1 Cl1 Rb1 83.54(11) . . ?
Rb1 Cl1 Rb1 119.57(13) 4_434 1_455 ?
Rb1 Cl1 Rb1 108.82(12) 4_434 . ?
Rb1 Cl1 Rb1 118.13(11) 1_455 . ?
Bi1 Cl2 Rb1 107.41(14) . 3_654 ?
Bi1 Cl2 Rb1 89.33(11) . . ?
Rb1 Cl2 Rb1 85.36(10) 3_654 . ?
Bi1 O3 Rb1 113.6(4) 3_544 3_644 ?
Bi1 O3 Rb1 124.6(5) 3_544 . ?
Rb1 O3 Rb1 102.0(4) . 3_644 ?
S1 O3 Bi1 109.1(6) . 3_544 ?
S1 O3 Rb1 108.3(6) . . ?
S1 O3 Rb1 95.3(6) . 3_644 ?
Bi1 O1 Rb1 114.5(5) 3_644 3_644 ?
S1 O1 Bi1 108.3(7) . 3_644 ?
S1 O1 Rb1 109.2(6) . 3_644 ?
Rb1 O4 Rb1 101.0(4) 3_654 . ?
S1 O4 Rb1 127.0(7) . 3_654 ?
S1 O4 Rb1 92.4(6) . . ?
S1 O2 Bi1 130.3(8) . 2_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       NLO
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1921737'
loop_
_audit_author_name
_audit_author_address
'Kaichuang Chen'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-06-09 deposited with the CCDC.	2019-07-10 downloaded from the CCDC.
;
_audit_creation_date             2019-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Bi4 Cl8 K4 O16 S4)'
_chemical_formula_sum            'Bi2 Cl4 K2 O8 S2'
_chemical_formula_weight         830.08
_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
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.3320(2)
_cell_length_b                   7.2113(2)
_cell_length_c                   15.2418(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     695.97(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2590
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      60.4520
_cell_measurement_theta_min      5.8930
_shelx_estimated_absorpt_T_max   0.107
_shelx_estimated_absorpt_T_min   0.019
_exptl_absorpt_coefficient_mu    26.937
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.961
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2772
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.673
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.664
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                1477
_reflns_number_total             1500
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.485
_refine_diff_density_min         -3.330
_refine_diff_density_rms         0.599
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1500
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+3.5453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0829
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(S04) \\sim Ueq, Uanis(O006) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O009) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_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
Bi01 Bi 0.98496(7) 0.13634(6) 0.38380(3) 0.00453(16) Uani 1 1 d . . . . .
K002 K 0.5231(6) 0.7041(4) 0.34225(17) 0.0092(6) Uani 1 1 d . . . . .
Cl6 Cl 1.0703(5) -0.1697(4) 0.4488(2) 0.0068(6) Uani 1 1 d . . . . .
S04 S 0.4925(5) 0.1821(4) 0.38703(18) 0.0025(5) Uani 1 1 d . U . . .
Cl05 Cl 0.8940(5) -0.0097(4) 0.2352(2) 0.0063(6) Uani 1 1 d . . . . .
O006 O 0.6429(15) 0.0365(13) 0.4170(6) 0.0044(18) Uani 1 1 d . U . . .
O007 O 0.6161(15) 0.3312(13) 0.3466(6) 0.0070(19) Uani 1 1 d . . . . .
O008 O 0.3635(16) 0.2474(14) 0.4624(6) 0.008(2) Uani 1 1 d . . . . .
O009 O 0.3436(14) 0.0984(12) 0.3236(6) 0.0038(18) Uani 1 1 d . U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi01 0.0050(2) 0.0057(2) 0.0029(2) -0.00032(15) -0.00030(19) 0.00002(17)
K002 0.0185(17) 0.0054(11) 0.0037(12) -0.0023(9) -0.0009(14) -0.0002(12)
Cl6 0.0086(15) 0.0071(12) 0.0046(13) 0.0027(11) 0.0013(12) 0.0026(12)
S04 0.0020(10) 0.0036(9) 0.0018(9) -0.0008(8) 0.0010(10) -0.0005(8)
Cl05 0.0078(16) 0.0078(13) 0.0033(13) -0.0029(11) -0.0020(12) 0.0008(12)
O006 0.004(2) 0.005(2) 0.004(2) 0.0000(12) -0.0002(13) -0.0001(12)
O007 0.009(5) 0.004(4) 0.008(4) 0.003(4) 0.000(4) 0.002(4)
O008 0.006(5) 0.012(5) 0.007(5) -0.005(4) -0.001(4) -0.001(4)
O009 0.004(2) 0.004(2) 0.004(2) 0.0003(12) -0.0002(12) 0.0002(12)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi01 K002 4.321(3) 1_545 ?
Bi01 Cl6 2.479(3) . ?
Bi01 Cl05 2.563(3) . ?
Bi01 O006 2.338(9) . ?
Bi01 O008 2.606(10) 4_556 ?
Bi01 O009 2.465(9) 1_655 ?
K002 Cl6 3.419(5) 1_465 ?
K002 Cl6 3.208(4) 4_456 ?
K002 S04 3.500(4) 3_655 ?
K002 S04 3.519(4) 1_565 ?
K002 Cl05 3.278(5) 3_655 ?
K002 Cl05 3.526(5) 1_565 ?
K002 O006 2.761(10) 1_565 ?
K002 O007 2.754(10) . ?
K002 O007 3.147(10) 3_655 ?
K002 O009 3.075(9) 1_565 ?
K002 O009 2.772(9) 3_655 ?
S04 O006 1.490(9) . ?
S04 O007 1.466(10) . ?
S04 O008 1.486(10) . ?
S04 O009 1.479(9) . ?

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
Cl6 Bi01 K002 64.14(9) . 1_545 ?
Cl6 Bi01 Cl05 92.08(11) . . ?
Cl6 Bi01 O008 89.5(2) . 4_556 ?
Cl05 Bi01 K002 54.68(9) . 1_545 ?
Cl05 Bi01 O008 149.4(3) . 4_556 ?
O006 Bi01 K002 35.2(2) . 1_545 ?
O006 Bi01 Cl6 80.9(2) . . ?
O006 Bi01 Cl05 81.8(2) . . ?
O006 Bi01 O008 68.3(3) . 4_556 ?
O006 Bi01 O009 154.2(3) . 1_655 ?
O008 Bi01 K002 99.4(2) 4_556 1_545 ?
O009 Bi01 K002 119.3(2) 1_655 1_545 ?
O009 Bi01 Cl6 81.3(2) 1_655 . ?
O009 Bi01 Cl05 80.4(2) 1_655 . ?
O009 Bi01 O008 130.0(3) 1_655 4_556 ?
Cl6 K002 Bi01 81.21(8) 4_456 1_565 ?
Cl6 K002 Bi01 107.82(8) 1_465 1_565 ?
Cl6 K002 Cl6 68.10(8) 4_456 1_465 ?
Cl6 K002 S04 66.49(9) 1_465 1_565 ?
Cl6 K002 S04 83.58(9) 4_456 1_565 ?
Cl6 K002 S04 172.04(12) 4_456 3_655 ?
Cl6 K002 S04 117.58(12) 1_465 3_655 ?
Cl6 K002 Cl05 116.26(12) 4_456 1_565 ?
Cl6 K002 Cl05 128.51(11) 1_465 1_565 ?
Cl6 K002 Cl05 113.34(12) 4_456 3_655 ?
S04 K002 Bi01 45.76(6) 1_565 1_565 ?
S04 K002 Bi01 101.42(8) 3_655 1_565 ?
S04 K002 S04 103.68(10) 3_655 1_565 ?
S04 K002 Cl05 63.46(8) 1_565 1_565 ?
S04 K002 Cl05 65.37(9) 3_655 1_565 ?
Cl05 K002 Bi01 36.38(6) 1_565 1_565 ?
Cl05 K002 Bi01 159.62(10) 3_655 1_565 ?
Cl05 K002 Cl6 67.71(11) 3_655 1_465 ?
Cl05 K002 S04 66.19(9) 3_655 3_655 ?
Cl05 K002 S04 119.10(12) 3_655 1_565 ?
Cl05 K002 Cl05 130.18(9) 3_655 1_565 ?
O006 K002 Bi01 29.2(2) 1_565 1_565 ?
O006 K002 Cl6 78.7(2) 1_565 1_465 ?
O006 K002 Cl6 68.4(2) 1_565 4_456 ?
O006 K002 S04 23.7(2) 1_565 1_565 ?
O006 K002 S04 117.3(2) 1_565 3_655 ?
O006 K002 Cl05 141.1(2) 1_565 3_655 ?
O006 K002 Cl05 60.0(2) 1_565 1_565 ?
O006 K002 O007 101.6(3) 1_565 3_655 ?
O006 K002 O009 122.1(3) 1_565 3_655 ?
O006 K002 O009 48.5(3) 1_565 1_565 ?
O007 K002 Bi01 123.8(2) . 1_565 ?
O007 K002 Bi01 96.52(19) 3_655 1_565 ?
O007 K002 Cl6 115.3(2) . 1_465 ?
O007 K002 Cl6 83.1(2) . 4_456 ?
O007 K002 Cl6 163.1(2) 3_655 4_456 ?
O007 K002 Cl6 97.0(2) 3_655 1_465 ?
O007 K002 S04 24.75(18) 3_655 3_655 ?
O007 K002 S04 89.2(2) . 3_655 ?
O007 K002 S04 82.92(19) 3_655 1_565 ?
O007 K002 S04 164.5(2) . 1_565 ?
O007 K002 Cl05 65.29(19) 3_655 3_655 ?
O007 K002 Cl05 73.8(2) . 3_655 ?
O007 K002 Cl05 116.1(2) . 1_565 ?
O007 K002 Cl05 65.98(19) 3_655 1_565 ?
O007 K002 O006 141.2(3) . 1_565 ?
O007 K002 O007 111.5(3) . 3_655 ?
O007 K002 O009 169.8(3) . 1_565 ?
O007 K002 O009 71.8(3) . 3_655 ?
O009 K002 Bi01 66.22(17) 1_565 1_565 ?
O009 K002 Bi01 97.2(2) 3_655 1_565 ?
O009 K002 Cl6 148.8(2) 3_655 4_456 ?
O009 K002 Cl6 59.20(18) 1_565 1_465 ?
O009 K002 Cl6 139.6(2) 3_655 1_465 ?
O009 K002 Cl6 101.40(19) 1_565 4_456 ?
O009 K002 S04 117.6(2) 3_655 1_565 ?
O009 K002 S04 86.50(18) 1_565 3_655 ?
O009 K002 S04 24.77(17) 1_565 1_565 ?
O009 K002 S04 23.87(19) 3_655 3_655 ?
O009 K002 Cl05 62.4(2) 3_655 1_565 ?
O009 K002 Cl05 77.7(2) 3_655 3_655 ?
O009 K002 Cl05 70.26(18) 1_565 1_565 ?
O009 K002 Cl05 95.97(19) 1_565 3_655 ?
O009 K002 O007 48.0(3) 3_655 3_655 ?
O009 K002 O007 62.8(2) 1_565 3_655 ?
O009 K002 O009 106.4(2) 3_655 1_565 ?
Bi01 Cl6 K002 103.28(11) . 1_645 ?
Bi01 Cl6 K002 116.44(12) . 4_556 ?
K002 Cl6 K002 121.95(14) 4_556 1_645 ?
K002 S04 K002 81.50(8) 3_645 1_545 ?
O006 S04 K002 48.2(4) . 1_545 ?
O006 S04 K002 110.9(4) . 3_645 ?
O007 S04 K002 127.4(4) . 1_545 ?
O007 S04 K002 64.0(4) . 3_645 ?
O007 S04 O006 107.7(5) . . ?
O007 S04 O008 112.7(5) . . ?
O007 S04 O009 111.4(6) . . ?
O008 S04 K002 137.9(4) . 3_645 ?
O008 S04 K002 119.4(4) . 1_545 ?
O008 S04 O006 109.7(5) . . ?
O009 S04 K002 60.6(4) . 1_545 ?
O009 S04 K002 49.3(4) . 3_645 ?
O009 S04 O006 108.7(5) . . ?
O009 S04 O008 106.5(6) . . ?
Bi01 Cl05 K002 107.82(12) . 3_645 ?
Bi01 Cl05 K002 88.94(10) . 1_545 ?
K002 Cl05 K002 84.57(9) 3_645 1_545 ?
Bi01 O006 K002 115.6(4) . 1_545 ?
S04 O006 Bi01 108.0(5) . . ?
S04 O006 K002 108.0(5) . 1_545 ?
K002 O007 K002 101.7(3) . 3_645 ?
S04 O007 K002 91.2(4) . 3_645 ?
S04 O007 K002 127.8(5) . . ?
S04 O008 Bi01 129.4(6) . 4_456 ?
Bi01 O009 K002 114.1(3) 1_455 1_545 ?
Bi01 O009 K002 126.1(4) 1_455 3_645 ?
K002 O009 K002 103.1(3) 3_645 1_545 ?
S04 O009 Bi01 107.3(5) . 1_455 ?
S04 O009 K002 106.8(5) . 3_645 ?
S04 O009 K002 94.7(4) . 1_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       NLO
