# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L459
_database_code_depnum_ccdc_archive 'CCDC 2234755'
loop_
_audit_author_name
_audit_author_address
'Xiao WU'
;National university of Singapore
Singapore
;
_audit_update_record             
;
2023-01-06 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br5 Cs Pb2'
_chemical_formula_weight         946.84

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'
Cs Cs -0.3680 2.1192 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'

_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, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   8.49570(10)
_cell_length_b                   8.49570(10)
_cell_length_c                   15.1977(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1096.92(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4185
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      30.13

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    5.733
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.119
_exptl_absorpt_coefficient_mu    52.066
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3118
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus Sealed Tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6969
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.391
_diffrn_reflns_theta_max         30.503
_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             473
_reflns_number_gt                427
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'

_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)+(0.0253P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual Space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00158(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         473
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0487
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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
Pb1 Pb 0.33061(2) 0.16939(2) 0.500000 0.02683(15) Uani 1 4 d S T P . .
Cs1 Cs 0.500000 0.500000 0.750000 0.02628(19) Uani 1 8 d S T P . .
Br1 Br 0.500000 0.500000 0.500000 0.0200(2) Uani 1 8 d S T P . .
Br2 Br 0.15391(5) 0.34609(5) 0.62912(4) 0.02419(16) Uani 1 2 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 Br2 2.8909(6) 18_556 ?
Pb1 Br2 2.8909(6) . ?
Pb1 Br1 3.15595(9) . ?
Pb1 Br1 3.15595(9) 13_545 ?
Cs1 Br2 3.7054(4) 26_556 ?
Cs1 Br2 3.7054(4) 27_556 ?
Cs1 Br2 3.7054(4) 3_655 ?
Cs1 Br2 3.7054(4) 2_665 ?
Cs1 Br2 3.7054(4) 25_556 ?
Cs1 Br2 3.7054(4) 28_556 ?
Cs1 Br2 3.7054(4) 4_565 ?
Cs1 Br2 3.7054(4) . ?
Cs1 Br1 3.79943(13) . ?
Cs1 Br1 3.79943(12) 5_656 ?

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
Br2 Pb1 Br2 85.50(2) 18_556 . ?
Br2 Pb1 Br1 76.977(5) 18_556 . ?
Br2 Pb1 Br1 76.977(5) . . ?
Br2 Pb1 Br1 76.977(5) 18_556 13_545 ?
Br2 Pb1 Br1 76.977(5) . 13_545 ?
Br1 Pb1 Br1 144.259(10) . 13_545 ?
Br2 Cs1 Br2 75.770(7) 26_556 27_556 ?
Br2 Cs1 Br2 138.671(16) 26_556 3_655 ?
Br2 Cs1 Br2 71.685(15) 27_556 3_655 ?
Br2 Cs1 Br2 71.685(15) 26_556 2_665 ?
Br2 Cs1 Br2 74.971(17) 27_556 2_665 ?
Br2 Cs1 Br2 75.770(7) 3_655 2_665 ?
Br2 Cs1 Br2 120.556(16) 26_556 25_556 ?
Br2 Cs1 Br2 75.770(7) 27_556 25_556 ?
Br2 Cs1 Br2 74.971(17) 3_655 25_556 ?
Br2 Cs1 Br2 143.694(16) 2_665 25_556 ?
Br2 Cs1 Br2 75.770(7) 26_556 28_556 ?
Br2 Cs1 Br2 120.556(16) 27_556 28_556 ?
Br2 Cs1 Br2 143.694(17) 3_655 28_556 ?
Br2 Cs1 Br2 138.671(16) 2_665 28_556 ?
Br2 Cs1 Br2 75.770(7) 25_556 28_556 ?
Br2 Cs1 Br2 74.971(17) 26_556 4_565 ?
Br2 Cs1 Br2 143.694(17) 27_556 4_565 ?
Br2 Cs1 Br2 120.556(16) 3_655 4_565 ?
Br2 Cs1 Br2 75.770(7) 2_665 4_565 ?
Br2 Cs1 Br2 138.671(16) 25_556 4_565 ?
Br2 Cs1 Br2 71.685(15) 28_556 4_565 ?
Br2 Cs1 Br2 143.693(16) 26_556 . ?
Br2 Cs1 Br2 138.671(16) 27_556 . ?
Br2 Cs1 Br2 75.771(7) 3_655 . ?
Br2 Cs1 Br2 120.556(16) 2_665 . ?
Br2 Cs1 Br2 71.685(15) 25_556 . ?
Br2 Cs1 Br2 74.971(17) 28_556 . ?
Br2 Cs1 Br2 75.770(7) 4_565 . ?
Br2 Cs1 Br1 119.722(8) 26_556 . ?
Br2 Cs1 Br1 119.722(8) 27_556 . ?
Br2 Cs1 Br1 60.278(8) 3_655 . ?
Br2 Cs1 Br1 60.278(8) 2_665 . ?
Br2 Cs1 Br1 119.722(8) 25_556 . ?
Br2 Cs1 Br1 119.722(8) 28_556 . ?
Br2 Cs1 Br1 60.278(8) 4_565 . ?
Br2 Cs1 Br1 60.278(8) . . ?
Br2 Cs1 Br1 60.278(8) 26_556 5_656 ?
Br2 Cs1 Br1 60.278(8) 27_556 5_656 ?
Br2 Cs1 Br1 119.722(8) 3_655 5_656 ?
Br2 Cs1 Br1 119.722(8) 2_665 5_656 ?
Br2 Cs1 Br1 60.278(8) 25_556 5_656 ?
Br2 Cs1 Br1 60.278(8) 28_556 5_656 ?
Br2 Cs1 Br1 119.722(8) 4_565 5_656 ?
Br2 Cs1 Br1 119.722(8) . 5_656 ?
Br1 Cs1 Br1 180.0 . 5_656 ?
Pb1 Br1 Pb1 90.0 17_666 19_566 ?
Pb1 Br1 Pb1 90.0 17_666 3_655 ?
Pb1 Br1 Pb1 180.0 19_566 3_655 ?
Pb1 Br1 Pb1 180.0 17_666 . ?
Pb1 Br1 Pb1 90.0 19_566 . ?
Pb1 Br1 Pb1 90.0 3_655 . ?
Pb1 Br1 Cs1 90.0 17_666 17_666 ?
Pb1 Br1 Cs1 90.0 19_566 17_666 ?
Pb1 Br1 Cs1 90.0 3_655 17_666 ?
Pb1 Br1 Cs1 90.0 . 17_666 ?
Pb1 Br1 Cs1 90.0 17_666 . ?
Pb1 Br1 Cs1 90.0 19_566 . ?
Pb1 Br1 Cs1 90.0 3_655 . ?
Pb1 Br1 Cs1 90.0 . . ?
Cs1 Br1 Cs1 180.0 17_666 . ?
Pb1 Br2 Cs1 96.185(11) . . ?
Pb1 Br2 Cs1 96.185(11) . 25_556 ?
Cs1 Br2 Cs1 108.314(15) . 25_556 ?

_refine_diff_density_max         1.403
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.260



####################################################################### 
# 
# 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_mo_ww_wx001_300k_0m
_database_code_depnum_ccdc_archive 'CCDC 2234756'
loop_
_audit_author_name
_audit_author_address
'Xiao WU'
;National university of Singapore
Singapore
;
_audit_update_record             
;
2023-01-06 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_audit_creation_date             2022-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br10 Pb4, 2(Cs)'
_chemical_formula_sum            'Br10 Cs2 Pb4'
_chemical_formula_weight         1893.68
_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'
Cs Cs -0.3680 2.1192 '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'

_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      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   8.4893(3)
_cell_length_b                   8.4893(3)
_cell_length_c                   15.1887(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1094.62(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2678
_cell_measurement_temperature    300(5)
_cell_measurement_theta_max      26.293
_cell_measurement_theta_min      2.682
_shelx_estimated_absorpt_T_max   0.242
_shelx_estimated_absorpt_T_min   0.027
_exptl_absorpt_coefficient_mu    52.175
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1684 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.1856.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    5.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4188
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.335
_diffrn_reflns_theta_min         3.394
_diffrn_ambient_temperature      300(5)
_diffrn_detector                 'photon counting detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker PHOTON III 14'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'D8 Venture'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                299
_reflns_number_total             319
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.796
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.435
_refine_ls_extinction_coef       0.0038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.209
_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)+(0.0800P)²+7.8291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1213
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Pb1 Pb 0.83065(6) 0.33065(6) 0.500000 0.0342(5) Uani 1 4 d S T P . .
Cs1 Cs 0.500000 0.500000 0.250000 0.0339(6) Uani 1 8 d S T P . .
Br2 Br 0.500000 0.500000 0.500000 0.0282(7) Uani 1 8 d S T P . .
Br1 Br 0.65400(12) 0.15400(12) 0.37082(12) 0.0315(6) Uani 1 2 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 Br2 3.1538(2) . ?
Pb1 Br2 3.1538(2) 13_645 ?
Pb1 Br1 2.8893(16) . ?
Pb1 Br1 2.8892(16) 18_556 ?
Cs1 Br2 3.7972(2) . ?
Cs1 Br2 3.7972(2) 5_655 ?
Cs1 Br1 3.7020(10) 28_545 ?
Cs1 Br1 3.7020(10) 25_655 ?
Cs1 Br1 3.7020(10) 3_655 ?
Cs1 Br1 3.7020(10) 2_665 ?
Cs1 Br1 3.7020(10) . ?
Cs1 Br1 3.7020(10) 4_565 ?
Cs1 Br1 3.7020(10) 27_565 ?
Cs1 Br1 3.7020(10) 26_455 ?

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
Br2 Pb1 Br2 144.24(2) 13_645 . ?
Br1 Pb1 Br2 76.974(13) . . ?
Br1 Pb1 Br2 76.975(13) 18_556 13_645 ?
Br1 Pb1 Br2 76.974(13) 18_556 . ?
Br1 Pb1 Br2 76.974(13) . 13_645 ?
Br1 Pb1 Br1 85.54(7) 18_556 . ?
Br2 Cs1 Br2 180.0 . 5_655 ?
Br1 Cs1 Br2 60.28(2) . . ?
Br1 Cs1 Br2 119.72(2) . 5_655 ?
Br1 Cs1 Br2 119.72(2) 27_565 . ?
Br1 Cs1 Br2 60.28(2) 28_545 5_655 ?
Br1 Cs1 Br2 60.28(2) 4_565 . ?
Br1 Cs1 Br2 60.28(2) 26_455 5_655 ?
Br1 Cs1 Br2 119.72(2) 25_655 . ?
Br1 Cs1 Br2 119.72(2) 4_565 5_655 ?
Br1 Cs1 Br2 60.28(2) 2_665 . ?
Br1 Cs1 Br2 119.72(2) 3_655 5_655 ?
Br1 Cs1 Br2 119.72(2) 28_545 . ?
Br1 Cs1 Br2 119.72(2) 2_665 5_655 ?
Br1 Cs1 Br2 60.28(2) 25_655 5_655 ?
Br1 Cs1 Br2 60.28(2) 27_565 5_655 ?
Br1 Cs1 Br2 119.72(2) 26_455 . ?
Br1 Cs1 Br2 60.28(2) 3_655 . ?
Br1 Cs1 Br1 120.57(5) 26_455 25_655 ?
Br1 Cs1 Br1 74.98(5) 26_455 4_565 ?
Br1 Cs1 Br1 74.98(5) 3_655 25_655 ?
Br1 Cs1 Br1 75.77(2) 28_545 26_455 ?
Br1 Cs1 Br1 75.77(2) 26_455 27_565 ?
Br1 Cs1 Br1 138.64(4) 4_565 25_655 ?
Br1 Cs1 Br1 143.72(4) 28_545 3_655 ?
Br1 Cs1 Br1 75.77(2) 27_565 25_655 ?
Br1 Cs1 Br1 120.57(5) 28_545 27_565 ?
Br1 Cs1 Br1 75.77(2) 3_655 . ?
Br1 Cs1 Br1 143.72(4) 4_565 27_565 ?
Br1 Cs1 Br1 143.72(4) 26_455 . ?
Br1 Cs1 Br1 71.66(4) 26_455 2_665 ?
Br1 Cs1 Br1 120.57(5) 2_665 . ?
Br1 Cs1 Br1 120.57(5) 3_655 4_565 ?
Br1 Cs1 Br1 75.77(2) 4_565 . ?
Br1 Cs1 Br1 75.77(2) 2_665 4_565 ?
Br1 Cs1 Br1 138.64(4) 27_565 . ?
Br1 Cs1 Br1 71.66(4) 3_655 27_565 ?
Br1 Cs1 Br1 71.66(4) 25_655 . ?
Br1 Cs1 Br1 74.98(5) 2_665 27_565 ?
Br1 Cs1 Br1 138.64(4) 3_655 26_455 ?
Br1 Cs1 Br1 75.77(2) 28_545 25_655 ?
Br1 Cs1 Br1 138.64(4) 28_545 2_665 ?
Br1 Cs1 Br1 75.77(2) 3_655 2_665 ?
Br1 Cs1 Br1 71.66(4) 28_545 4_565 ?
Br1 Cs1 Br1 143.72(4) 2_665 25_655 ?
Br1 Cs1 Br1 74.98(5) 28_545 . ?
Pb1 Br2 Pb1 90.0 19_566 17_666 ?
Pb1 Br2 Pb1 180.0 17_666 . ?
Pb1 Br2 Pb1 90.0 3_655 . ?
Pb1 Br2 Pb1 90.0 3_655 17_666 ?
Pb1 Br2 Pb1 90.0 19_566 . ?
Pb1 Br2 Pb1 180.0 19_566 3_655 ?
Pb1 Br2 Cs1 90.0 19_566 17_666 ?
Pb1 Br2 Cs1 90.0 19_566 . ?
Pb1 Br2 Cs1 90.0 . . ?
Pb1 Br2 Cs1 90.0 3_655 17_666 ?
Pb1 Br2 Cs1 90.0 17_666 . ?
Pb1 Br2 Cs1 90.0 17_666 17_666 ?
Pb1 Br2 Cs1 90.0 . 17_666 ?
Pb1 Br2 Cs1 90.0 3_655 . ?
Cs1 Br2 Cs1 180.0 17_666 . ?
Pb1 Br1 Cs1 96.20(3) . . ?
Pb1 Br1 Cs1 96.20(3) . 25_655 ?
Cs1 Br1 Cs1 108.34(4) 25_655 . ?

_olex2_submission_special_instructions 'No special instructions were received'
