# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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 2329605'
loop_
_audit_author_name
_audit_author_address
'Jiazheng ZHOU'
;Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-01-30 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2024-01-04
_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         '0.5(Br6 Ge2 Pb7 S8)'
_chemical_formula_sum            'Br3 Ge Pb3.50 S4'
_chemical_formula_weight         1165.73
_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
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   11.0145(2)
_cell_length_b                   11.0145(2)
_cell_length_c                   6.0539(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     636.06(3)
_cell_formula_units_Z            1.99998
_cell_measurement_reflns_used    4768
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.289
_cell_measurement_theta_min      3.700
_shelx_estimated_absorpt_T_max   0.127
_shelx_estimated_absorpt_T_min   0.049
_exptl_absorpt_coefficient_mu    58.535
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.2934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1511 before and 0.0764 after correction. The Ratio of minimum to maximum transmission is 0.3937. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    6.087
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8186
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.289
_diffrn_reflns_theta_min         2.135
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_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         0.805
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                743
_reflns_number_total             751
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 
;
 Flack x determined using 317 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(8)
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         751
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0140
_refine_ls_R_factor_gt           0.0136
_refine_ls_restrained_S_all      1.013
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0311
_refine_ls_wR_factor_ref         0.0312
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Pb2(0.16667)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.14538(3) 0.40406(3) 0.87847(6) 0.02432(13) Uani 1 1 d . . . . .
Pb2 Pb 0.000000 0.000000 0.1517(2) 0.0220(2) Uani 0.5 3 d S T P . .
Br1 Br 0.07863(7) 0.26063(7) 0.40028(15) 0.02333(19) Uani 1 1 d . . . . .
Ge1 Ge 0.333333 0.666667 0.4759(2) 0.0130(3) Uani 1 3 d S T P . .
S2 S 0.12304(19) 0.6000(2) 0.6184(3) 0.0154(4) Uani 1 1 d . . . . .
S1 S 0.333333 0.666667 0.1140(5) 0.0190(7) Uani 1 3 d S T P . .


_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
Pb1 Br1 3.2024(10) . ?
Pb1 S2 2.7797(19) . ?
Pb1 S2 2.8960(19) 2_665 ?
Pb1 S1 2.9490(16) 1_556 ?
Pb2 Pb2 3.02697(10) 4 ?
Pb2 Pb2 3.02693(11) 4_554 ?
Pb2 Br1 2.9613(10) . ?
Pb2 Br1 2.9702(11) 5_554 ?
Pb2 Br1 2.9613(10) 3 ?
Pb2 Br1 2.9613(10) 2 ?
Pb2 Br1 2.9702(11) 6_554 ?
Pb2 Br1 2.9702(11) 4_554 ?
Ge1 S2 2.2243(19) 2_665 ?
Ge1 S2 2.2243(19) 3_565 ?
Ge1 S2 2.2243(19) . ?
Ge1 S1 2.191(3) . ?

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
S2 Pb1 Br1 77.49(4) . . ?
S2 Pb1 Br1 70.33(4) 2_665 . ?
S2 Pb1 S2 77.43(7) . 2_665 ?
S2 Pb1 S1 78.67(6) . 1_556 ?
S2 Pb1 S1 76.87(6) 2_665 1_556 ?
S1 Pb1 Br1 142.78(6) 1_556 . ?
Pb2 Pb2 Pb2 180.0 4_554 4 ?
Br1 Pb2 Pb2 59.17(3) 4_554 4_554 ?
Br1 Pb2 Pb2 120.54(3) 2 4_554 ?
Br1 Pb2 Pb2 59.46(3) . 4 ?
Br1 Pb2 Pb2 120.83(3) 6_554 4 ?
Br1 Pb2 Pb2 59.17(3) 5_554 4_554 ?
Br1 Pb2 Pb2 59.46(3) 3 4 ?
Br1 Pb2 Pb2 120.54(3) 3 4_554 ?
Br1 Pb2 Pb2 59.46(3) 2 4 ?
Br1 Pb2 Pb2 120.54(3) . 4_554 ?
Br1 Pb2 Pb2 120.83(3) 4_554 4 ?
Br1 Pb2 Pb2 59.17(3) 6_554 4_554 ?
Br1 Pb2 Pb2 120.83(3) 5_554 4 ?
Br1 Pb2 Br1 96.09(4) 4_554 5_554 ?
Br1 Pb2 Br1 179.71(6) 2 5_554 ?
Br1 Pb2 Br1 83.722(9) 2 4_554 ?
Br1 Pb2 Br1 179.71(6) . 4_554 ?
Br1 Pb2 Br1 83.722(9) 3 4_554 ?
Br1 Pb2 Br1 83.722(9) 3 5_554 ?
Br1 Pb2 Br1 83.721(9) . 5_554 ?
Br1 Pb2 Br1 96.47(4) 3 2 ?
Br1 Pb2 Br1 96.09(4) 4_554 6_554 ?
Br1 Pb2 Br1 179.71(6) 3 6_554 ?
Br1 Pb2 Br1 96.09(4) 6_554 5_554 ?
Br1 Pb2 Br1 83.722(9) 2 6_554 ?
Br1 Pb2 Br1 83.721(9) . 6_554 ?
Br1 Pb2 Br1 96.47(4) 2 . ?
Br1 Pb2 Br1 96.47(4) 3 . ?
Pb2 Br1 Pb1 145.21(4) . . ?
Pb2 Br1 Pb1 84.12(3) 4 . ?
Pb2 Br1 Pb2 61.371(14) . 4 ?
S2 Ge1 S2 105.93(6) 3_565 2_665 ?
S2 Ge1 S2 105.93(6) . 3_565 ?
S2 Ge1 S2 105.93(6) . 2_665 ?
S1 Ge1 S2 112.82(6) . 2_665 ?
S1 Ge1 S2 112.82(6) . 3_565 ?
S1 Ge1 S2 112.82(6) . . ?
Pb1 S2 Pb1 103.94(6) . 3_565 ?
Ge1 S2 Pb1 86.74(6) . 3_565 ?
Ge1 S2 Pb1 89.67(6) . . ?
Pb1 S1 Pb1 98.59(7) 3_564 1_554 ?
Pb1 S1 Pb1 98.59(7) 3_564 2_664 ?
Pb1 S1 Pb1 98.59(7) 1_554 2_664 ?
Ge1 S1 Pb1 118.91(6) . 2_664 ?
Ge1 S1 Pb1 118.91(6) . 3_564 ?
Ge1 S1 Pb1 118.91(6) . 1_554 ?


_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2329606'
loop_
_audit_author_name
_audit_author_address
'Jiazheng ZHOU'
;Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-01-30 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-03-16
_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         'Br2 Ge Pb3 S4'
_chemical_formula_sum            'Br2 Ge Pb3 S4'
_chemical_formula_weight         982.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.8452(9)
_cell_length_b                   8.0502(5)
_cell_length_c                   11.4712(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.129(2)
_cell_angle_gamma                90
_cell_volume                     1064.97(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7729
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.513
_cell_measurement_theta_min      3.086
_shelx_estimated_absorpt_T_max   0.054
_shelx_estimated_absorpt_T_min   0.019
_exptl_absorpt_coefficient_mu    58.296
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1557 before and 0.0760 after correction. The Ratio of minimum to maximum transmission is 0.3086. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    6.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12072
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         1.766
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2269
_reflns_number_total             2426
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.476
_refine_diff_density_min         -2.100
_refine_diff_density_rms         0.459
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.079
_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)+(0.0302P)²+12.1314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0869
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb3 Pb 0.54609(3) -0.09442(4) 0.33662(4) 0.02799(12) Uani 1 1 d . . . . .
Pb1 Pb 0.80133(4) 0.69288(5) 0.64844(4) 0.03856(14) Uani 1 1 d . . . . .
Pb2 Pb 0.84597(3) 0.26625(7) 0.41202(5) 0.04547(15) Uani 1 1 d . . . . .
Ge1 Ge 0.62544(7) 0.29482(10) 0.51606(8) 0.01587(18) Uani 1 1 d . . . . .
Br2 Br 0.96743(8) 0.43564(13) 0.69933(10) 0.0358(2) Uani 1 1 d . . . . .
Br1 Br 0.87357(10) 0.68754(15) 0.93435(10) 0.0388(3) Uani 1 1 d . . . . .
S3 S 0.45007(16) 0.1914(2) 0.39822(19) 0.0160(4) Uani 1 1 d . . . . .
S1 S 0.66725(17) 0.4938(3) 0.4097(2) 0.0211(4) Uani 1 1 d . . . . .
S2 S 0.74853(18) 0.0915(3) 0.5463(2) 0.0235(4) Uani 1 1 d . . . . .
S4 S 0.6511(2) 0.3843(3) 0.7074(2) 0.0290(5) 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
Pb3 S3 2.8430(19) . ?
Pb3 S3 3.120(2) 3_656 ?
Pb3 S1 3.030(2) 2_645 ?
Pb3 S2 3.046(2) . ?
Pb3 S4 2.939(2) 4_565 ?
Pb1 Br2 2.8432(10) . ?
Pb1 Br1 3.1346(11) 4_575 ?
Pb1 Br1 2.9899(11) . ?
Pb1 S1 2.980(2) . ?
Pb2 S1 2.928(2) . ?
Pb2 S2 2.760(2) . ?
Pb2 S4 2.841(2) 4_565 ?
Ge1 S3 2.216(2) . ?
Ge1 S1 2.218(2) . ?
Ge1 S2 2.194(2) . ?
Ge1 S4 2.193(2) . ?

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
S3 Pb3 S3 77.44(6) . 3_656 ?
S3 Pb3 S1 74.27(6) . 2_645 ?
S3 Pb3 S2 73.68(5) . . ?
S3 Pb3 S4 90.29(7) . 4_565 ?
S1 Pb3 S3 125.98(5) 2_645 3_656 ?
S1 Pb3 S2 136.75(6) 2_645 . ?
S2 Pb3 S3 73.25(6) . 3_656 ?
S4 Pb3 S3 145.30(6) 4_565 3_656 ?
S4 Pb3 S1 79.75(6) 4_565 2_645 ?
S4 Pb3 S2 72.16(6) 4_565 . ?
Br2 Pb1 Br1 85.53(3) . . ?
Br2 Pb1 Br1 86.00(3) . 4_575 ?
Br2 Pb1 S1 82.80(5) . . ?
Br1 Pb1 Br1 143.89(4) . 4_575 ?
S1 Pb1 Br1 140.79(5) . . ?
S1 Pb1 Br1 72.30(5) . 4_575 ?
S2 Pb2 S1 77.13(6) . . ?
S2 Pb2 S4 78.02(7) . 4_565 ?
S4 Pb2 S1 81.79(7) 4_565 . ?
S3 Ge1 S1 111.29(8) . . ?
S2 Ge1 S3 106.52(8) . . ?
S2 Ge1 S1 107.06(9) . . ?
S4 Ge1 S3 113.45(9) . . ?
S4 Ge1 S1 110.33(10) . . ?
S4 Ge1 S2 107.86(9) . . ?
Pb1 Br1 Pb1 143.04(5) . 4_576 ?
Pb3 S3 Pb3 102.56(6) . 3_656 ?
Ge1 S3 Pb3 91.14(6) . . ?
Ge1 S3 Pb3 85.64(6) . 3_656 ?
Pb1 S1 Pb3 154.49(8) . 2_655 ?
Pb2 S1 Pb3 104.21(7) . 2_655 ?
Pb2 S1 Pb1 101.22(6) . . ?
Ge1 S1 Pb3 90.30(7) . 2_655 ?
Ge1 S1 Pb1 93.73(8) . . ?
Ge1 S1 Pb2 85.53(7) . . ?
Pb2 S2 Pb3 104.42(7) . . ?
Ge1 S2 Pb3 86.36(7) . . ?
Ge1 S2 Pb2 90.23(7) . . ?
Pb2 S4 Pb3 105.19(7) 4_566 4_566 ?
Ge1 S4 Pb3 142.56(10) . 4_566 ?
Ge1 S4 Pb2 112.09(8) . 4_566 ?


_olex2_submission_special_instructions 'No special instructions were received'
