# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc2chhw8
_database_code_depnum_ccdc_archive 'CCDC 2189650'
loop_
_audit_author_name
_audit_author_address
'Chengmin Li'
;ShanghaiTech University
China
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2022-09-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT660_1                   
;
PROBLEM: No Valid _diffrn_radiation_type Value Reported .     Please Do !
RESPONSE: 200kV electron diffraction.
;
_vrf_RINTA01_1                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The R value of electron diffraction data is usually higher than X-ray.
;
_vrf_PLAT020_1                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.197 Report
RESPONSE: The R value of electron diffraction data is usually higher than X-ray.
;
_vrf_PLAT082_1                   
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: The R value of electron diffraction data is usually higher than X-ray.
;
# Added during the CSD deposition process: Tuesday 12 July 2022 08:44 AM
# end Validation Reply Form

_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br3 Pb1, 2(C0.5 N1)'
_chemical_formula_sum            'C Br3 N2 Pb'
_chemical_formula_weight         486.94
_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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb 0.0000 0.0000 '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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, x'

_cell_length_a                   5.9968(7)
_cell_length_b                   5.9968(7)
_cell_length_c                   5.9968(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     215.65(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1738
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.105
_cell_measurement_theta_min      0.120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             41
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1967
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1738
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        0.862
_diffrn_reflns_theta_max         1.105
_diffrn_reflns_theta_min         0.120
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'JEOL JEM-F200'
_diffrn_measurement_method       ?
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.02508
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                113
_reflns_number_total             115
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       815(18)
_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   1.595
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.1601
_refine_ls_restrained_S_all      1.595
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3246
_refine_ls_wR_factor_ref         0.3266
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C1(0.02083) N1(0.04167)
;
_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
Pb01 Pb 0.000000 0.000000 0.000000 0.0318(13) Uani 1 48 d S T P . .
Br Br 0.000000 0.000000 0.500000 0.162(10) Uani 1 16 d S T P . .
C1 C -0.32(3) -0.500000 0.500000 0.07(3) Uiso 0.1666 8 d S . P . .
N1 N -0.38(2) -0.38(2) 0.62(2) 0.14(6) Uiso 0.25 6 d S . 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
Pb01 Br 2.9984(4) 10 ?
Pb01 Br 2.9984(4) 10_545 ?
Pb01 Br 2.9984(4) 9_455 ?
Pb01 Br 2.9984(4) . ?
Pb01 Br 2.9984(4) 1_554 ?
Pb01 Br 2.9984(4) 9 ?
C1 C1 1.5(3) 26_546 ?
C1 C1 1.5(3) 2_455 ?
C1 C1 1.5(3) 17_546 ?
C1 C1 1.5(3) 41_455 ?
C1 N1 2.0(2) 28_456 ?
C1 N1 2.0(2) 3_445 ?
C1 N1 2.0(2) 25_446 ?
C1 N1 1.05(12) 4_545 ?
C1 N1 1.05(12) . ?
C1 N1 2.0(2) 2_455 ?
C1 N1 1.05(12) 27_556 ?
C1 N1 1.05(12) 26_546 ?
N1 N1 1.4(2) 4_545 ?
N1 N1 2.0(4) 3_445 ?
N1 N1 2.0(4) 28_456 ?
N1 N1 1.4(2) 27_556 ?
N1 N1 2.0(4) 26_546 ?
N1 N1 1.4(2) 2_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
Br Pb01 Br 90.0 10 . ?
Br Pb01 Br 90.0 1_554 9 ?
Br Pb01 Br 90.0 1_554 10_545 ?
Br Pb01 Br 90.0 10 1_554 ?
Br Pb01 Br 180.0 10 10_545 ?
Br Pb01 Br 180.0 . 1_554 ?
Br Pb01 Br 90.0 . 9 ?
Br Pb01 Br 90.0 10 9_455 ?
Br Pb01 Br 180.0 9_455 9 ?
Br Pb01 Br 90.0 . 9_455 ?
Br Pb01 Br 90.0 . 10_545 ?
Br Pb01 Br 90.0 1_554 9_455 ?
Br Pb01 Br 90.0 9 10_545 ?
Br Pb01 Br 90.0 10 9 ?
Br Pb01 Br 90.0 9_455 10_545 ?
Pb01 Br Pb01 180.0 1_556 . ?
C1 C1 C1 60.000(16) 41_455 2_455 ?
C1 C1 C1 90.000(8) 26_546 2_455 ?
C1 C1 C1 60.000(16) 26_546 17_546 ?
C1 C1 C1 60.000(16) 17_546 2_455 ?
C1 C1 C1 90.000(8) 41_455 17_546 ?
C1 C1 C1 60.000(8) 26_546 41_455 ?
C1 C1 N1 30.6(8) 2_455 2_455 ?
C1 C1 N1 68(4) 26_546 28_456 ?
C1 C1 N1 68(4) 26_546 2_455 ?
C1 C1 N1 30.6(8) 41_455 25_446 ?
C1 C1 N1 68(4) 17_546 28_456 ?
C1 C1 N1 68(4) 17_546 25_446 ?
C1 C1 N1 30.6(8) 17_546 2_455 ?
C1 C1 N1 68(4) 2_455 25_446 ?
C1 C1 N1 30.6(8) 41_455 28_456 ?
C1 C1 N1 30.6(8) 26_546 3_445 ?
C1 C1 N1 30.6(8) 2_455 28_456 ?
C1 C1 N1 68(4) 41_455 3_445 ?
C1 C1 N1 68(4) 41_455 2_455 ?
C1 C1 N1 30.6(8) 17_546 3_445 ?
C1 C1 N1 68(4) 2_455 3_445 ?
C1 C1 N1 30.6(8) 26_546 25_446 ?
N1 C1 C1 44(10) 27_556 41_455 ?
N1 C1 C1 102(10) 26_546 2_455 ?
N1 C1 C1 102(10) 27_556 26_546 ?
N1 C1 C1 102(10) 4_545 41_455 ?
N1 C1 C1 102(10) 4_545 2_455 ?
N1 C1 C1 102(10) 26_546 17_546 ?
N1 C1 C1 102(10) . 41_455 ?
N1 C1 C1 44(10) . 17_546 ?
N1 C1 C1 44(10) . 2_455 ?
N1 C1 C1 44(10) 4_545 17_546 ?
N1 C1 C1 44(10) 4_545 26_546 ?
N1 C1 C1 102(10) 27_556 17_546 ?
N1 C1 C1 44(10) 26_546 41_455 ?
N1 C1 C1 44(10) 26_546 26_546 ?
N1 C1 C1 102(10) . 26_546 ?
N1 C1 C1 44(10) 27_556 2_455 ?
N1 C1 N1 40(10) 4_545 3_445 ?
N1 C1 N1 58(8) 3_445 28_456 ?
N1 C1 N1 58(8) 25_446 2_455 ?
N1 C1 N1 98(10) 27_556 3_445 ?
N1 C1 N1 83(10) . 27_556 ?
N1 C1 N1 138(10) 26_546 . ?
N1 C1 N1 83(10) 26_546 27_556 ?
N1 C1 N1 83(10) 26_546 4_545 ?
N1 C1 N1 40(10) . 2_455 ?
N1 C1 N1 83(10) . 4_545 ?
N1 C1 N1 40(6) 28_456 2_455 ?
N1 C1 N1 40(10) 26_546 25_446 ?
N1 C1 N1 72(10) . 3_445 ?
N1 C1 N1 40(6) 25_446 3_445 ?
N1 C1 N1 40(6) 25_446 28_456 ?
N1 C1 N1 72(10) 26_546 28_456 ?
N1 C1 N1 98(10) 26_546 2_455 ?
N1 C1 N1 72(10) . 28_456 ?
N1 C1 N1 72(10) 27_556 2_455 ?
N1 C1 N1 98(10) 4_545 28_456 ?
N1 C1 N1 138(10) 4_545 27_556 ?
N1 C1 N1 40(10) 27_556 28_456 ?
N1 C1 N1 72(10) 26_546 3_445 ?
N1 C1 N1 98(10) . 25_446 ?
N1 C1 N1 40(6) 3_445 2_455 ?
N1 C1 N1 72(10) 4_545 25_446 ?
N1 C1 N1 72(10) 27_556 25_446 ?
N1 C1 N1 72(10) 4_545 2_455 ?
C1 N1 C1 92(10) 17_546 2_455 ?
C1 N1 C1 82(10) . 25_446 ?
C1 N1 C1 82(10) 2_455 26_546 ?
C1 N1 C1 92(10) 17_546 . ?
C1 N1 C1 44(7) 41_455 25_446 ?
C1 N1 C1 92(10) 2_455 . ?
C1 N1 C1 47(10) 2_455 25_446 ?
C1 N1 C1 44(7) 25_446 26_546 ?
C1 N1 C1 44(7) 41_455 26_546 ?
C1 N1 C1 82(10) 17_546 41_455 ?
C1 N1 C1 47(10) 17_546 26_546 ?
C1 N1 C1 47(10) . 41_455 ?
C1 N1 C1 47(10) . 26_546 ?
C1 N1 C1 47(10) 17_546 25_446 ?
C1 N1 C1 47(10) 2_455 41_455 ?
C1 N1 N1 21(10) 17_546 3_445 ?
C1 N1 N1 111(10) . 2_455 ?
C1 N1 N1 49(5) 2_455 27_556 ?
C1 N1 N1 78(10) 2_455 3_445 ?
C1 N1 N1 21(10) 2_455 28_456 ?
C1 N1 N1 78(10) . 3_445 ?
C1 N1 N1 78(10) 17_546 28_456 ?
C1 N1 N1 78(10) 17_546 26_546 ?
C1 N1 N1 49(5) . 4_545 ?
C1 N1 N1 78(10) 2_455 26_546 ?
C1 N1 N1 111(10) 17_546 27_556 ?
C1 N1 N1 21(10) . 26_546 ?
C1 N1 N1 49(5) . 27_556 ?
C1 N1 N1 49(5) 17_546 4_545 ?
C1 N1 N1 49(5) 2_455 2_455 ?
C1 N1 N1 111(10) 2_455 4_545 ?
C1 N1 N1 78(10) . 28_456 ?
C1 N1 N1 49(5) 17_546 2_455 ?
N1 N1 C1 30.6(8) 28_456 41_455 ?
N1 N1 C1 29(4) 27_556 41_455 ?
N1 N1 C1 61(4) 26_546 25_446 ?
N1 N1 C1 70(3) 4_545 41_455 ?
N1 N1 C1 30.6(8) 3_445 25_446 ?
N1 N1 C1 70(3) 27_556 25_446 ?
N1 N1 C1 70(3) 27_556 26_546 ?
N1 N1 C1 30.6(8) 3_445 26_546 ?
N1 N1 C1 70(3) 2_455 41_455 ?
N1 N1 C1 30.6(8) 28_456 25_446 ?
N1 N1 C1 29(4) 4_545 26_546 ?
N1 N1 C1 61(4) 3_445 41_455 ?
N1 N1 C1 70(3) 2_455 26_546 ?
N1 N1 C1 30.6(8) 26_546 41_455 ?
N1 N1 C1 61(4) 28_456 26_546 ?
N1 N1 C1 30.6(8) 26_546 26_546 ?
N1 N1 C1 29(4) 2_455 25_446 ?
N1 N1 C1 70(3) 4_545 25_446 ?
N1 N1 N1 90.000(5) 27_556 2_455 ?
N1 N1 N1 45.000(10) 4_545 26_546 ?
N1 N1 N1 60.0 3_445 26_546 ?
N1 N1 N1 45.000(16) 4_545 3_445 ?
N1 N1 N1 90.0 2_455 26_546 ?
N1 N1 N1 90.0 27_556 3_445 ?
N1 N1 N1 45.0 2_455 28_456 ?
N1 N1 N1 45.00(3) 2_455 3_445 ?
N1 N1 N1 90.000(5) 4_545 27_556 ?
N1 N1 N1 60.000(10) 28_456 3_445 ?
N1 N1 N1 60.001(5) 28_456 26_546 ?
N1 N1 N1 90.000(5) 4_545 28_456 ?
N1 N1 N1 90.000(5) 4_545 2_455 ?
N1 N1 N1 45.000(5) 27_556 28_456 ?
N1 N1 N1 45.0 27_556 26_546 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 N1 C1 15(13) 26_546 . . 17_546 ?
C1 C1 N1 C1 -30.8(18) 26_546 . . 25_446 ?
C1 C1 N1 C1 -62(4) 26_546 . . 41_455 ?
C1 C1 N1 C1 77(10) 41_455 . . 17_546 ?
C1 C1 N1 C1 62(4) 41_455 . . 26_546 ?
C1 C1 N1 C1 92(23) 2_455 . . 17_546 ?
C1 C1 N1 C1 15(13) 2_455 . . 41_455 ?
C1 C1 N1 C1 -77(10) 26_546 . . 2_455 ?
C1 C1 N1 C1 46(12) 2_455 . . 25_446 ?
C1 C1 N1 C1 -15(13) 41_455 . . 2_455 ?
C1 C1 N1 C1 -15(13) 17_546 . . 26_546 ?
C1 C1 N1 C1 -92(23) 17_546 . . 2_455 ?
C1 C1 N1 C1 -77(10) 17_546 . . 41_455 ?
C1 C1 N1 C1 77(10) 2_455 . . 26_546 ?
C1 C1 N1 C1 -46(12) 17_546 . . 25_446 ?
C1 C1 N1 C1 30.8(18) 41_455 . . 25_446 ?
C1 C1 N1 N1 30.8(18) 41_455 . . 2_455 ?
C1 C1 N1 N1 -116.4(13) 17_546 . . 27_556 ?
C1 C1 N1 N1 30.8(18) 41_455 . . 26_546 ?
C1 C1 N1 N1 101(15) 41_455 . . 4_545 ?
C1 C1 N1 N1 77(10) 2_455 . . 3_445 ?
C1 C1 N1 N1 40(11) 26_546 . . 4_545 ?
C1 C1 N1 N1 46(12) 2_455 . . 26_546 ?
C1 C1 N1 N1 116.4(13) 2_455 . . 4_545 ?
C1 C1 N1 N1 -30.8(18) 26_546 . . 2_455 ?
C1 C1 N1 N1 -101(15) 26_546 . . 27_556 ?
C1 C1 N1 N1 -30.8(18) 26_546 . . 26_546 ?
C1 C1 N1 N1 -77(10) 17_546 . . 28_456 ?
C1 C1 N1 N1 -46(12) 17_546 . . 26_546 ?
C1 C1 N1 N1 15(13) 2_455 . . 28_456 ?
C1 C1 N1 N1 -40(11) 41_455 . . 27_556 ?
C1 C1 N1 N1 0.000(8) 26_546 . . 3_445 ?
C1 C1 N1 N1 -24(25) 2_455 . . 27_556 ?
C1 C1 N1 N1 62(4) 41_455 . . 3_445 ?
C1 C1 N1 N1 -15(13) 17_546 . . 3_445 ?
C1 C1 N1 N1 -46(12) 17_546 . . 2_455 ?
C1 C1 N1 N1 24(25) 17_546 . . 4_545 ?
C1 C1 N1 N1 46(12) 2_455 . . 2_455 ?
C1 C1 N1 N1 -62(4) 26_546 . . 28_456 ?
C1 C1 N1 N1 0.000(5) 41_455 . . 28_456 ?
N1 C1 N1 C1 30.8(18) 2_455 . . 26_546 ?
N1 C1 N1 C1 -0.001(5) 26_546 . . 25_446 ?
N1 C1 N1 C1 -30.8(18) 3_445 . . 25_446 ?
N1 C1 N1 C1 -116.4(13) 4_545 . . 2_455 ?
N1 C1 N1 C1 15(13) 3_445 . . 17_546 ?
N1 C1 N1 C1 24(25) 27_556 . . 2_455 ?
N1 C1 N1 C1 -40(11) 4_545 . . 26_546 ?
N1 C1 N1 C1 46(12) 26_546 . . 17_546 ?
N1 C1 N1 C1 70(13) 27_556 . . 25_446 ?
N1 C1 N1 C1 -24(25) 4_545 . . 17_546 ?
N1 C1 N1 C1 46(12) 2_455 . . 17_546 ?
N1 C1 N1 C1 116.4(13) 27_556 . . 17_546 ?
N1 C1 N1 C1 0.001(11) 2_455 . . 25_446 ?
N1 C1 N1 C1 -30.8(18) 26_546 . . 41_455 ?
N1 C1 N1 C1 -46(12) 26_546 . . 2_455 ?
N1 C1 N1 C1 -101(15) 4_545 . . 41_455 ?
N1 C1 N1 C1 -70(13) 4_545 . . 25_446 ?
N1 C1 N1 C1 40(11) 27_556 . . 41_455 ?
N1 C1 N1 C1 -46(12) 2_455 . . 2_455 ?
N1 C1 N1 C1 -46(12) 25_446 . . 2_455 ?
N1 C1 N1 C1 77(10) 28_456 . . 17_546 ?
N1 C1 N1 C1 -77(10) 3_445 . . 2_455 ?
N1 C1 N1 C1 0.0 25_446 . . 25_446 ?
N1 C1 N1 C1 46(12) 25_446 . . 17_546 ?
N1 C1 N1 C1 30.8(18) 28_456 . . 25_446 ?
N1 C1 N1 C1 -30.8(18) 25_446 . . 41_455 ?
N1 C1 N1 C1 30.8(18) 26_546 . . 26_546 ?
N1 C1 N1 C1 -62(4) 3_445 . . 41_455 ?
N1 C1 N1 C1 101(15) 27_556 . . 26_546 ?
N1 C1 N1 C1 0.000(8) 28_456 . . 41_455 ?
N1 C1 N1 C1 0.000(11) 3_445 . . 26_546 ?
N1 C1 N1 C1 -30.8(18) 2_455 . . 41_455 ?
N1 C1 N1 C1 30.8(18) 25_446 . . 26_546 ?
N1 C1 N1 C1 -15(13) 28_456 . . 2_455 ?
N1 C1 N1 C1 62(4) 28_456 . . 26_546 ?
N1 C1 N1 N1 70(13) 25_446 . . 4_545 ?
N1 C1 N1 N1 -70(13) 26_546 . . 27_556 ?
N1 C1 N1 N1 -0.002(18) 26_546 . . 2_455 ?
N1 C1 N1 N1 0.00(2) 25_446 . . 26_546 ?
N1 C1 N1 N1 -40(11) 4_545 . . 3_445 ?
N1 C1 N1 N1 -30.8(17) 3_445 . . 26_546 ?
N1 C1 N1 N1 30.8(18) 2_455 . . 3_445 ?
N1 C1 N1 N1 30.8(17) 28_456 . . 26_546 ?
N1 C1 N1 N1 -30.8(18) 2_455 . . 28_456 ?
N1 C1 N1 N1 0.002(11) 2_455 . . 26_546 ?
N1 C1 N1 N1 -40(11) 28_456 . . 27_556 ?
N1 C1 N1 N1 70(13) 26_546 . . 4_545 ?
N1 C1 N1 N1 30.8(18) 25_446 . . 3_445 ?
N1 C1 N1 N1 -0.001(5) 25_446 . . 2_455 ?
N1 C1 N1 N1 70(13) 27_556 . . 26_546 ?
N1 C1 N1 N1 -30.8(18) 3_445 . . 2_455 ?
N1 C1 N1 N1 -62(4) 3_445 . . 28_456 ?
N1 C1 N1 N1 30.8(18) 28_456 . . 2_455 ?
N1 C1 N1 N1 30.8(18) 26_546 . . 3_445 ?
N1 C1 N1 N1 -30.8(18) 26_546 . . 28_456 ?
N1 C1 N1 N1 101(15) 27_556 . . 3_445 ?
N1 C1 N1 N1 -101(15) 4_545 . . 28_456 ?
N1 C1 N1 N1 -70(13) 2_455 . . 27_556 ?
N1 C1 N1 N1 40(11) 27_556 . . 28_456 ?
N1 C1 N1 N1 -70(13) 4_545 . . 2_455 ?
N1 C1 N1 N1 141(26) 27_556 . . 4_545 ?
N1 C1 N1 N1 62(4) 28_456 . . 3_445 ?
N1 C1 N1 N1 70(13) 2_455 . . 4_545 ?
N1 C1 N1 N1 -70(13) 4_545 . . 26_546 ?
N1 C1 N1 N1 -70(13) 25_446 . . 27_556 ?
N1 C1 N1 N1 70(13) 27_556 . . 2_455 ?
N1 C1 N1 N1 -101(15) 3_445 . . 27_556 ?
N1 C1 N1 N1 -141(26) 4_545 . . 27_556 ?
N1 C1 N1 N1 -30.8(18) 25_446 . . 28_456 ?
N1 C1 N1 N1 40(11) 3_445 . . 4_545 ?
N1 C1 N1 N1 101(15) 28_456 . . 4_545 ?

_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
_audit_block_doi                 10.25505/fiz.icsd.cc2chhx9
_database_code_depnum_ccdc_archive 'CCDC 2189651'
loop_
_audit_author_name
_audit_author_address
'Chengmin Li'
;ShanghaiTech University
China
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2022-09-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br0.625 Pb0.25, 0.125(N)'
_chemical_formula_sum            'Br0.62 N0.12 Pb0.25'
_chemical_formula_weight         103.49
_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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb 0.0000 0.0000 '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'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'-y, -x, -z+1/2'
'y, x, -z+1/2'
'y, -x, z'
'-y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+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'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'y, x, z-1/2'
'-y, -x, z-1/2'
'-y, x, -z'
'y, -x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+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'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   8.400
_cell_length_b                   8.400
_cell_length_c                   14.500
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1023.1
_cell_formula_units_Z            32
_cell_measurement_radiation      electron
_cell_measurement_reflns_used    3904
_cell_measurement_temperature    293
_cell_measurement_theta_max      1.120
_cell_measurement_theta_min      0.121
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    5.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             251
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3020
_diffrn_reflns_av_unetI/netI     0.2131
_diffrn_reflns_Laue_measured_fraction_full 0.908
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3904
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        0.862
_diffrn_reflns_theta_max         1.120
_diffrn_reflns_theta_min         0.121
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'JEOL JEM-F200'
_diffrn_measurement_method       ?
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.02508
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                393
_reflns_number_total             510
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       24252(75)
_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   1.806
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2340
_refine_ls_R_factor_gt           0.2093
_refine_ls_restrained_S_all      1.806
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5218
_refine_ls_wR_factor_ref         0.5346
_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
Pb2 Pb 0.6658(3) 0.1658(3) 0.500000 0.0394(18) Uani 1 4 d S T P . .
Br Br 1.000000 0.000000 0.500000 0.026(2) Uani 1 8 d S T P . .
N7 N 0.500000 0.500000 0.750000 0.024(8) Uani 1 8 d S T P . .
Br1 Br 0.8454(4) 0.3454(4) 0.6362(6) 0.0304(18) 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
Pb2 Br1 2.907(7) . ?
Pb2 Br1 2.907(7) 18_556 ?

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
Br1 Pb2 Br1 85.5(3) . 18_556 ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_RINTA01_1                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The R value of electron diffraction data is usually higher than X-ray.
;
_vrf_PLAT020_1                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.302 Report
RESPONSE: The R value of electron diffraction data is usually higher than X-ray.
;
_vrf_PLAT082_1                   
;
PROBLEM: High R1 Value ..................................       0.21 Report
RESPONSE: The R value of electron diffraction data is usually higher than X-ray.
;
_vrf_PLAT084_1                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.53 Report
RESPONSE: The R value of electron diffraction data is usually higher than X-ray.
;
_vrf_PLAT660_1                   
;
PROBLEM: No Valid _diffrn_radiation_type Value Reported .     Please Do !  
RESPONSE: 200kV electron diffraction.
;
# end Validation Reply Form
