# Electronic Supplementary Material (ESI) for Materials Advances.
# 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_1-293K
_database_code_depnum_ccdc_archive 'CCDC 2101468'
loop_
_audit_author_name
_audit_author_address
'Leping Miao'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2021-09-08 deposited with the CCDC.	2021-09-14 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            'C2 H12 Bi Cl6 K N2'
_chemical_formula_weight         524.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   7.8314(2)
_cell_length_b                   7.8314(2)
_cell_length_c                   20.9786(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1114.26(7)
_cell_formula_units_Z            3
_cell_measurement_temperature    292.94(10)
_cell_measurement_reflns_used    5787
_cell_measurement_theta_min      2.913
_cell_measurement_theta_max      30.911

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.347
_exptl_crystal_F_000             726
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    13.189
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      292.94(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5787
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.913
_diffrn_reflns_theta_max         30.911
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             472
_reflns_number_gt                428
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0218P)²+1.3848P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         429
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0396
_refine_ls_wR_factor_gt          0.0396
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_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
Bi1 Bi 0.666667 0.333333 0.333333 0.02650(14) Uani 1 12 d S T P . .
Cl1 Cl 0.50297(12) 0.49703(12) 0.26187(8) 0.1005(7) Uani 1 2 d S T P . .
K1 K 0.333333 0.666667 0.166667 0.0329(4) Uani 1 12 d S T P . .
N1 N 0.333333 0.666667 0.3830(5) 0.120(5) Uani 1 6 d S T P . .
H1A H 0.447952 0.764314 0.368898 0.179 Uiso 0.1667 1 calc R U P . .
H1B H 0.235686 0.683637 0.368898 0.179 Uiso 0.1667 1 calc R U P . .
H1C H 0.316363 0.552048 0.368898 0.179 Uiso 0.1667 1 calc R U P . .
C1 C 0.333333 0.666667 0.4444(6) 0.119(6) Uani 1 6 d S T P . .
H1D H 0.224270 0.678737 0.459662 0.178 Uiso 0.1667 1 calc R U P . .
H1E H 0.454468 0.775730 0.459662 0.178 Uiso 0.1667 1 calc R U P . .
H1F H 0.321262 0.545532 0.459662 0.178 Uiso 0.1667 1 calc R U 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
Bi1 Cl1 2.6791(13) 31_655 ?
Bi1 Cl1 2.6791(13) 32 ?
Bi1 Cl1 2.6791(13) 33_545 ?
Bi1 Cl1 2.6791(13) 2_655 ?
Bi1 Cl1 2.6791(13) 3_665 ?
Bi1 Cl1 2.6792(13) . ?
Cl1 K1 3.0469(13) . ?
N1 C1 1.287(16) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 H1A 0.89(5) 22_665 ?
N1 H1A 0.89(18) 23 ?
N1 H1A 0.89(13) 24_565 ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?
C1 H1D 0.96(12) 22_665 ?
C1 H1D 0.96(3) 23 ?
C1 H1D 0.96(16) 24_565 ?

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 Cl1 91.74(6) 31_655 32 ?
Cl1 Bi1 Cl1 91.74(6) 31_655 33_545 ?
Cl1 Bi1 Cl1 91.74(6) 32 33_545 ?
Cl1 Bi1 Cl1 88.26(6) 31_655 2_655 ?
Cl1 Bi1 Cl1 180.0 32 2_655 ?
Cl1 Bi1 Cl1 88.26(6) 33_545 2_655 ?
Cl1 Bi1 Cl1 88.26(6) 31_655 3_665 ?
Cl1 Bi1 Cl1 88.26(6) 32 3_665 ?
Cl1 Bi1 Cl1 180.0 33_545 3_665 ?
Cl1 Bi1 Cl1 91.74(6) 2_655 3_665 ?
Cl1 Bi1 Cl1 180.0 31_655 . ?
Cl1 Bi1 Cl1 88.26(6) 32 . ?
Cl1 Bi1 Cl1 88.26(6) 33_545 . ?
Cl1 Bi1 Cl1 91.74(6) 2_655 . ?
Cl1 Bi1 Cl1 91.74(6) 3_665 . ?
Bi1 Cl1 K1 173.07(8) . . ?
Cl1 K1 Cl1 81.69(5) 26_455 27 ?
Cl1 K1 Cl1 180.0 26_455 2_665 ?
Cl1 K1 Cl1 98.31(5) 27 2_665 ?
Cl1 K1 Cl1 98.31(5) 26_455 3_565 ?
Cl1 K1 Cl1 180.0 27 3_565 ?
Cl1 K1 Cl1 81.69(5) 2_665 3_565 ?
Cl1 K1 Cl1 98.31(5) 26_455 . ?
Cl1 K1 Cl1 98.31(5) 27 . ?
Cl1 K1 Cl1 81.69(5) 2_665 . ?
Cl1 K1 Cl1 81.69(5) 3_565 . ?
Cl1 K1 Cl1 81.69(5) 26_455 25_565 ?
Cl1 K1 Cl1 81.69(5) 27 25_565 ?
Cl1 K1 Cl1 98.31(5) 2_665 25_565 ?
Cl1 K1 Cl1 98.31(5) 3_565 25_565 ?
Cl1 K1 Cl1 180.0 . 25_565 ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5(12) . 22_665 ?
H1A N1 H1A 138.1 . 22_665 ?
H1B N1 H1A 70.8 . 22_665 ?
H1C N1 H1A 41.6 . 22_665 ?
C1 N1 H1A 109(4) . 23 ?
H1A N1 H1A 70.8 . 23 ?
H1B N1 H1A 41.6 . 23 ?
H1C N1 H1A 138.1 . 23 ?
H1A N1 H1A 109.5 22_665 23 ?
C1 N1 H1A 109(3) . 24_565 ?
H1A N1 H1A 41.6 . 24_565 ?
H1B N1 H1A 138.1 . 24_565 ?
H1C N1 H1A 70.8 . 24_565 ?
H1A N1 H1A 109.5 22_665 24_565 ?
H1A N1 H1A 109.5 23 24_565 ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
N1 C1 H1F 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
N1 C1 H1D 109(3) . 22_665 ?
H1D C1 H1D 46.6 . 22_665 ?
H1E C1 H1D 65.8 . 22_665 ?
H1F C1 H1D 139.7 . 22_665 ?
N1 C1 H1D 109.5(6) . 23 ?
H1D C1 H1D 139.7 . 23 ?
H1E C1 H1D 46.6 . 23 ?
H1F C1 H1D 65.8 . 23 ?
H1D C1 H1D 109.5 22_665 23 ?
N1 C1 H1D 109(3) . 24_565 ?
H1D C1 H1D 65.8 . 24_565 ?
H1E C1 H1D 139.7 . 24_565 ?
H1F C1 H1D 46.6 . 24_565 ?
H1D C1 H1D 109.5 22_665 24_565 ?
H1D C1 H1D 109.5 23 24_565 ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Cl1 0.89 2.83 3.429(7) 126.2 2_665 yes
N1 H1B Cl1 0.89 2.83 3.429(7) 126.2 3_565 yes
N1 H1C Cl1 0.89 2.83 3.429(7) 126.2 . yes

_refine_diff_density_max         0.756
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.112


# start Validation Reply Form
_vrf_PLAT241_1-293K              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Cl1 Check 
RESPONSE: This should be caused by disorder of Cl1
;
####################################################################### 
# 
# 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_1-373K
_database_code_depnum_ccdc_archive 'CCDC 2101469'
loop_
_audit_author_name
_audit_author_address
'Leping Miao'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2021-09-08 deposited with the CCDC.	2021-09-14 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            'C4 H24.02 Bi2 Cl12 K2 N4'
_chemical_formula_weight         1049.93

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'
C C 0.0033 0.0016 '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'
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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

_cell_length_a                   11.4524(3)
_cell_length_b                   11.4524(3)
_cell_length_c                   11.4524(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1502.07(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    373.02(10)
_cell_measurement_reflns_used    1805
_cell_measurement_theta_min      3.081
_cell_measurement_theta_max      30.276

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.321
_exptl_crystal_F_000             968.1
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    13.045
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      373.02(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1805
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.081
_diffrn_reflns_theta_max         30.276
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             149
_reflns_number_gt                142
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0150P)²+3.7940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         143
_refine_ls_number_parameters     26
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0156
_refine_ls_wR_factor_ref         0.0314
_refine_ls_wR_factor_gt          0.0313
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.021
_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
Bi1 Bi 0.000000 0.500000 0.500000 0.04440(18) Uani 1 48 d S T P . .
Cl1 Cl 0.23454(19) 0.500000 0.500000 0.1358(12) Uani 1 8 d S T P . .
K1 K 0.500000 0.500000 0.500000 0.0590(8) Uani 1 48 d S T P . .
N1 N 0.212(6) 0.267(6) 0.828(5) 0.06(3) Uani 0.0417 1 d D U P A -1
H1A H 0.153859 0.313331 0.850305 0.092 Uiso 0.0417 1 calc R U P A -1
H1B H 0.279987 0.299334 0.849512 0.092 Uiso 0.0417 1 calc R U P A -1
H1C H 0.204963 0.197834 0.862699 0.092 Uiso 0.0417 1 calc R U P A -1
C1 C 0.210(8) 0.254(5) 0.712(6) 0.06(3) Uani 0.0417 1 d D U P A -1
H1D H 0.268483 0.197885 0.688845 0.086 Uiso 0.0417 1 calc R U P A -1
H1E H 0.225981 0.327232 0.674683 0.086 Uiso 0.0417 1 calc R U P A -1
H1F H 0.134567 0.226234 0.688127 0.086 Uiso 0.0417 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Cl1 2.686(2) 173_556 ?
Bi1 Cl1 2.686(2) . ?
Bi1 Cl1 2.686(2) 153_565 ?
Bi1 Cl1 2.686(2) 97_566 ?
Bi1 Cl1 2.686(2) 77_455 ?
Bi1 Cl1 2.686(2) 57_455 ?
Cl1 K1 3.040(2) . ?
N1 C1 1.35(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
Cl1 Bi1 Cl1 90.0 173_556 . ?
Cl1 Bi1 Cl1 90.0 173_556 153_565 ?
Cl1 Bi1 Cl1 90.0 . 153_565 ?
Cl1 Bi1 Cl1 90.0 173_556 97_566 ?
Cl1 Bi1 Cl1 180.0 . 97_566 ?
Cl1 Bi1 Cl1 90.0 153_565 97_566 ?
Cl1 Bi1 Cl1 180.0 173_556 77_455 ?
Cl1 Bi1 Cl1 90.0 . 77_455 ?
Cl1 Bi1 Cl1 90.0 153_565 77_455 ?
Cl1 Bi1 Cl1 90.0 97_566 77_455 ?
Cl1 Bi1 Cl1 90.0 173_556 57_455 ?
Cl1 Bi1 Cl1 90.0 . 57_455 ?
Cl1 Bi1 Cl1 180.0 153_565 57_455 ?
Cl1 Bi1 Cl1 90.0 97_566 57_455 ?
Cl1 Bi1 Cl1 90.0 77_455 57_455 ?
Bi1 Cl1 K1 180.0 . . ?
Cl1 K1 Cl1 180.0 105_666 9 ?
Cl1 K1 Cl1 90.0 105_666 97_666 ?
Cl1 K1 Cl1 90.0 9 97_666 ?
Cl1 K1 Cl1 90.0 105_666 5 ?
Cl1 K1 Cl1 90.0 9 5 ?
Cl1 K1 Cl1 90.0 97_666 5 ?
Cl1 K1 Cl1 90.0 105_666 101_666 ?
Cl1 K1 Cl1 90.0 9 101_666 ?
Cl1 K1 Cl1 90.0 97_666 101_666 ?
Cl1 K1 Cl1 180.0 5 101_666 ?
Cl1 K1 Cl1 90.0 105_666 . ?
Cl1 K1 Cl1 90.0 9 . ?
Cl1 K1 Cl1 180.0 97_666 . ?
Cl1 K1 Cl1 90.0 5 . ?
Cl1 K1 Cl1 90.0 101_666 . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1^a H1A^a Cl1 0.89 2.62 3.15(8) 119.1 53_455 yes
N1^a H1B^a Cl1 0.89 2.88 3.37(5) 116.3 145_566 yes
N1^a H1C^a Cl1 0.89 2.78 3.65(7) 164.9 25_545 yes
C1^a H1E^a Cl1 0.96 2.82 3.73(8) 159.5 . yes
C1^a H1F^a Cl1 0.96 2.69 3.42(6) 133.5 173_556 yes

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.066


# start Validation Reply Form
_vrf_PLAT088_1-373K              
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.73 Note  
RESPONSE: This should be that high temperature reslts in the 
crystallographic data to deteriorate.
;
_vrf_PLAT110_1-373K              
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: We checked the crystal structure with 
platon, but still prompted to use space group Fm-3m
;
_vrf_PLAT112_1-373K              
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         I        100 %Fit  
RESPONSE: We checked the crystal structure with 
platon, but still prompted to use space group Fm-3m
;
_vrf_PLAT113_1-373K              
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      Pm-3m Check 
RESPONSE: We checked the crystal structure with 
platon, but still prompted to use space group Fm-3m
;
_vrf_PLAT241_1-373K              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Cl1 Check 
RESPONSE: This should be attributed to the disorder of Cl1
;
# end Validation Reply Form
