# 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_L
_database_code_depnum_ccdc_archive 'CCDC 2310909'
loop_
_audit_author_name
_audit_author_address
'Li-Ling Zhang '
;JiangXi Normal University 
China
;
_audit_update_record             
;
2023-11-29 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2023-05-15
_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        (C10H11N3)PbCl4
_chemical_formula_moiety         'Cl4 Pb, C10 H11 N3'
_chemical_formula_sum            'C10 H11 Cl4 N3 Pb'
_chemical_formula_weight         522.21
_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
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'
Cl Cl 0.1484 0.1585 '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'
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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   4.2699(2)
_cell_length_b                   23.1667(11)
_cell_length_c                   15.0175(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.952(5)
_cell_angle_gamma                90
_cell_volume                     1471.24(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4762
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6040
_cell_measurement_theta_min      4.4440
_shelx_estimated_absorpt_T_max   0.300
_shelx_estimated_absorpt_T_min   0.144
_exptl_absorpt_coefficient_mu    12.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4663
_diffrn_reflns_point_group_measured_fraction_full 0.828
_diffrn_reflns_point_group_measured_fraction_max 0.684
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.154
_diffrn_reflns_theta_min         3.518
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.579
_reflns_Friedel_fraction_full    0.661
_reflns_Friedel_fraction_max     0.503
_reflns_number_gt                2605
_reflns_number_total             2709
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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         0.992
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.044(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2709
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+0.0680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0554
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.956(10)
 0.044(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C1(H1A), C2(H2A), C4(H4), C5(H5), C6(H6), C7(H7),
 C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_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 0.34343(8) 0.64436(2) 0.70602(5) 0.02579(10) Uani 1 1 d . . . . .
Cl1 Cl 0.8517(5) 0.69473(10) 0.81696(15) 0.0314(5) Uani 1 1 d . . . . .
Cl3 Cl 0.4704(5) 0.54904(10) 0.82928(16) 0.0321(5) Uani 1 1 d . . . . .
Cl2 Cl 0.7512(5) 0.58619(11) 0.60383(15) 0.0305(5) Uani 1 1 d . . . . .
Cl4 Cl 0.3803(7) 0.73787(10) 0.58555(18) 0.0389(6) Uani 1 1 d . . . . .
N1 N 0.044(2) 0.3993(4) 0.4819(6) 0.041(2) Uani 1 1 d . . . . .
H1 H -0.070986 0.393145 0.431123 0.049 Uiso 1 1 calc R U . . .
N2 N 1.071(2) 0.3362(4) 0.9248(6) 0.039(2) Uani 1 1 d . . . . .
H2 H 1.170757 0.316969 0.968822 0.047 Uiso 1 1 calc R U . . .
N3 N 0.589(2) 0.4324(4) 0.7229(5) 0.0329(19) Uani 1 1 d . . . . .
H3 H 0.602939 0.468775 0.733899 0.039 Uiso 1 1 calc R U . . .
C1 C 0.022(2) 0.4490(5) 0.5228(6) 0.039(3) Uani 1 1 d . . . . .
H1A H -0.119307 0.476624 0.496475 0.047 Uiso 1 1 calc R U . . .
C2 C 0.200(2) 0.4608(5) 0.6017(6) 0.032(2) Uani 1 1 d . . . . .
H2A H 0.187079 0.496585 0.629044 0.038 Uiso 1 1 calc R U . . .
C3 C 0.406(2) 0.4182(4) 0.6421(6) 0.027(2) Uani 1 1 d . . . . .
C4 C 0.430(3) 0.3657(4) 0.5970(7) 0.035(2) Uani 1 1 d . . . . .
H4 H 0.569378 0.336977 0.620719 0.042 Uiso 1 1 calc R U . . .
C5 C 0.240(3) 0.3584(5) 0.5172(7) 0.043(3) Uani 1 1 d . . . . .
H5 H 0.248303 0.323720 0.486448 0.051 Uiso 1 1 calc R U . . .
C6 C 0.862(3) 0.3093(5) 0.8651(7) 0.039(3) Uani 1 1 d . . . . .
H6 H 0.829266 0.269790 0.870489 0.047 Uiso 1 1 calc R U . . .
C7 C 0.697(3) 0.3389(5) 0.7967(7) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.547421 0.320129 0.755706 0.041 Uiso 1 1 calc R U . . .
C8 C 0.752(2) 0.3982(4) 0.7881(6) 0.025(2) Uani 1 1 d . . . . .
C9 C 0.974(2) 0.4244(4) 0.8497(6) 0.031(2) Uani 1 1 d . . . . .
H9 H 1.014628 0.463623 0.844293 0.037 Uiso 1 1 calc R U . . .
C10 C 1.132(2) 0.3940(5) 0.9177(6) 0.038(3) Uani 1 1 d . . . . .
H10 H 1.281358 0.412041 0.959557 0.046 Uiso 1 1 calc R U . . .


_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 Cl1 2.801(2) . ?
Pb1 Cl3 2.884(2) . ?
Pb1 Cl2 3.081(2) 1_455 ?
Pb1 Cl2 2.818(2) . ?
Pb1 Cl4 2.841(2) . ?
N1 H1 0.8600 . ?
N1 C1 1.315(13) . ?
N1 C5 1.324(14) . ?
N2 H2 0.8600 . ?
N2 C6 1.332(13) . ?
N2 C10 1.371(14) . ?
N3 H3 0.8600 . ?
N3 C3 1.389(11) . ?
N3 C8 1.372(12) . ?
C1 H1A 0.9300 . ?
C1 C2 1.345(13) . ?
C2 H2A 0.9300 . ?
C2 C3 1.401(13) . ?
C3 C4 1.404(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(15) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.350(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.403(13) . ?
C8 C9 1.370(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.344(13) . ?
C10 H10 0.9300 . ?

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 Pb1 Cl3 82.87(7) . . ?
Cl1 Pb1 Cl2 92.11(7) . . ?
Cl1 Pb1 Cl2 173.43(7) . 1_455 ?
Cl1 Pb1 Cl4 87.39(7) . . ?
Cl3 Pb1 Cl2 93.05(7) . 1_455 ?
Cl2 Pb1 Cl3 84.72(7) . . ?
Cl2 Pb1 Cl2 92.63(6) . 1_455 ?
Cl4 Pb1 Cl3 166.06(8) . . ?
Cl4 Pb1 Cl2 85.70(8) . . ?
Cl4 Pb1 Cl2 97.49(7) . 1_455 ?
Pb1 Cl2 Pb1 92.63(6) . 1_655 ?
C1 N1 H1 119.3 . . ?
C5 N1 H1 119.3 . . ?
C5 N1 C1 121.4(9) . . ?
C6 N2 H2 119.2 . . ?
C6 N2 C10 121.5(8) . . ?
C10 N2 H2 119.2 . . ?
C3 N3 H3 114.5 . . ?
C3 N3 C8 131.0(8) . . ?
C8 N3 H3 114.5 . . ?
N1 C1 H1A 119.3 . . ?
N1 C1 C2 121.4(10) . . ?
C2 C1 H1A 119.3 . . ?
C1 C2 H2A 120.6 . . ?
C1 C2 C3 118.8(10) . . ?
C3 C2 H2A 120.6 . . ?
N3 C3 C2 117.1(8) . . ?
N3 C3 C4 123.7(9) . . ?
C2 C3 C4 119.0(9) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 C3 117.2(10) . . ?
C5 C4 H4 121.4 . . ?
N1 C5 C4 122.0(10) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
N2 C6 H6 119.8 . . ?
N2 C6 C7 120.3(10) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(10) . . ?
C8 C7 H7 120.3 . . ?
N3 C8 C7 123.8(9) . . ?
N3 C8 C9 117.4(8) . . ?
C7 C8 C9 118.9(9) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(9) . . ?
C10 C9 H9 119.7 . . ?
N2 C10 C9 119.4(9) . . ?
N2 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?

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 H1 Cl1 0.86 2.65 3.315(10) 134.8 2_464 yes
N1 H1 Cl3 0.86 2.67 3.337(9) 135.2 2_464 yes
N2 H2 Cl4 0.86 2.25 3.104(9) 173.8 2_665 yes
N3 H3 Cl3 0.86 2.46 3.215(8) 146.9 . yes

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
N1 C1 C2 C3 -2.0(16) . . . . ?
N2 C6 C7 C8 1.2(16) . . . . ?
N3 C3 C4 C5 -178.3(10) . . . . ?
N3 C8 C9 C10 177.1(9) . . . . ?
C1 N1 C5 C4 -0.3(17) . . . . ?
C1 C2 C3 N3 179.0(9) . . . . ?
C1 C2 C3 C4 2.9(15) . . . . ?
C2 C3 C4 C5 -2.5(16) . . . . ?
C3 N3 C8 C7 -17.8(16) . . . . ?
C3 N3 C8 C9 164.4(10) . . . . ?
C3 C4 C5 N1 1.2(18) . . . . ?
C5 N1 C1 C2 0.7(16) . . . . ?
C6 N2 C10 C9 0.9(15) . . . . ?
C6 C7 C8 N3 -177.7(10) . . . . ?
C6 C7 C8 C9 0.1(14) . . . . ?
C7 C8 C9 C10 -0.9(14) . . . . ?
C8 N3 C3 C2 162.8(10) . . . . ?
C8 N3 C3 C4 -21.2(17) . . . . ?
C8 C9 C10 N2 0.4(15) . . . . ?
C10 N2 C6 C7 -1.8(16) . . . . ?


__diffrn_source                  'micro-focus sealed X-ray tube'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.956(10)
2 0.044(10)

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2310914'
loop_
_audit_author_name
_audit_author_address
'Qing-Yan Liu'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-05-07 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            'C10 H11 Br4 N3 Pb'
_chemical_formula_weight         700.05

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'
Br Br -0.2901 2.4595 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   4.41520(10)
_cell_length_b                   23.9772(6)
_cell_length_c                   15.2356(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.245(2)
_cell_angle_gamma                90
_cell_volume                     1600.03(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    284(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.1710
_cell_measurement_theta_max      31.0130

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.906
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    20.520
_shelx_estimated_absorpt_T_min   0.079
_shelx_estimated_absorpt_T_max   0.192
_exptl_absorpt_correction_T_min  0.13574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      284(2)
_diffrn_ambient_environment      air
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12085
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.168
_diffrn_reflns_theta_max         30.789
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.770
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             3864
_reflns_number_gt                3703
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_max     0.681
_reflns_Friedel_fraction_full    0.960

_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0516P)²+0.1680P] 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_abs_structure_details 
;
 Flack x determined using 1590 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3864
_refine_ls_number_parameters     163
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_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 0.65765(3) 0.35659(2) 0.29411(2) 0.02965(10) Uani 1 1 d . . . . .
Br1 Br 0.1423(2) 0.30382(4) 0.18129(6) 0.0374(2) Uani 1 1 d . . . . .
Br3 Br 0.5264(2) 0.45272(4) 0.16479(6) 0.0367(2) Uani 1 1 d . . . . .
Br2 Br 0.2388(2) 0.41566(4) 0.40004(7) 0.0397(2) Uani 1 1 d . . . . .
Br4 Br 0.6306(3) 0.26209(4) 0.41643(8) 0.0502(3) Uani 1 1 d . . . . .
N1 N 0.946(2) 0.6024(4) 0.5118(6) 0.046(2) Uani 1 1 d . . . . .
H1 H 1.063613 0.608827 0.560185 0.055 Uiso 1 1 calc R U . . .
N2 N -0.074(2) 0.6615(5) 0.0799(6) 0.049(2) Uani 1 1 d . . . . .
H2 H -0.170894 0.680073 0.036939 0.058 Uiso 1 1 calc R U . . .
N3 N 0.4018(19) 0.5690(3) 0.2785(5) 0.0358(17) Uani 1 1 d . . . . .
H3 H 0.384858 0.533862 0.267834 0.043 Uiso 1 1 calc R U . . .
C1 C 0.964(2) 0.5530(5) 0.4713(7) 0.043(2) Uani 1 1 d . . . . .
H1A H 1.098416 0.525863 0.496593 0.052 Uiso 1 1 calc R U . . .
C2 C 0.788(2) 0.5425(4) 0.3935(7) 0.039(2) Uani 1 1 d . . . . .
H2A H 0.804960 0.508448 0.365362 0.046 Uiso 1 1 calc R U . . .
C3 C 0.583(2) 0.5824(4) 0.3554(6) 0.0305(17) Uani 1 1 d . . . . .
C4 C 0.564(3) 0.6335(4) 0.4002(7) 0.041(2) Uani 1 1 d . . . . .
H4 H 0.429064 0.661056 0.377045 0.049 Uiso 1 1 calc R U . . .
C5 C 0.749(3) 0.6419(4) 0.4787(7) 0.045(3) Uani 1 1 d . . . . .
H5 H 0.736676 0.675281 0.509160 0.054 Uiso 1 1 calc R U . . .
C6 C 0.130(3) 0.6872(4) 0.1363(8) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.162644 0.725112 0.129056 0.055 Uiso 1 1 calc R U . . .
C7 C 0.297(2) 0.6598(4) 0.2057(7) 0.039(2) Uani 1 1 d . . . . .
H7 H 0.441587 0.678483 0.244789 0.047 Uiso 1 1 calc R U . . .
C8 C 0.243(2) 0.6028(4) 0.2154(6) 0.0315(17) Uani 1 1 d . . . . .
C9 C 0.020(2) 0.5761(4) 0.1546(7) 0.038(2) Uani 1 1 d . . . . .
H9 H -0.019564 0.538261 0.160178 0.045 Uiso 1 1 calc R U . . .
C10 C -0.135(2) 0.6063(5) 0.0880(7) 0.046(2) Uani 1 1 d . . . . .
H10 H -0.283116 0.589189 0.047989 0.055 Uiso 1 1 calc R U . . .


_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 Br4 2.9459(11) . ?
Pb1 Br1 2.9576(10) . ?
Pb1 Br2 2.9637(9) . ?
Pb1 Br3 3.0401(10) . ?
Pb1 Br1 3.1720(10) 1_655 ?
Pb1 Br2 3.1859(10) 1_655 ?
N1 C5 1.342(16) . ?
N1 C1 1.343(15) . ?
N1 H1 0.8600 . ?
N2 C6 1.318(16) . ?
N2 C10 1.359(16) . ?
N2 H2 0.8600 . ?
N3 C3 1.371(11) . ?
N3 C8 1.380(12) . ?
N3 H3 0.8600 . ?
C1 C2 1.355(15) . ?
C1 H1A 0.9300 . ?
C2 C3 1.394(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.409(13) . ?
C4 C5 1.374(16) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.378(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.414(12) . ?
C9 C10 1.360(15) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?

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
Br4 Pb1 Br1 87.08(3) . . ?
Br4 Pb1 Br2 86.86(3) . . ?
Br1 Pb1 Br2 91.93(3) . . ?
Br4 Pb1 Br3 166.80(3) . . ?
Br1 Pb1 Br3 82.99(3) . . ?
Br2 Pb1 Br3 84.81(3) . . ?
Br4 Pb1 Br1 96.89(3) . 1_655 ?
Br1 Pb1 Br1 92.09(3) . 1_655 ?
Br2 Pb1 Br1 174.63(3) . 1_655 ?
Br3 Pb1 Br1 92.16(3) . 1_655 ?
Br4 Pb1 Br2 96.65(3) . 1_655 ?
Br1 Pb1 Br2 174.93(3) . 1_655 ?
Br2 Pb1 Br2 91.70(3) . 1_655 ?
Br3 Pb1 Br2 93.83(3) . 1_655 ?
Br1 Pb1 Br2 84.07(2) 1_655 1_655 ?
Pb1 Br1 Pb1 92.09(3) . 1_455 ?
Pb1 Br2 Pb1 91.70(3) . 1_455 ?
C5 N1 C1 121.6(9) . . ?
C5 N1 H1 119.2 . . ?
C1 N1 H1 119.2 . . ?
C6 N2 C10 121.6(9) . . ?
C6 N2 H2 119.2 . . ?
C10 N2 H2 119.2 . . ?
C3 N3 C8 130.5(8) . . ?
C3 N3 H3 114.7 . . ?
C8 N3 H3 114.7 . . ?
N1 C1 C2 120.3(10) . . ?
N1 C1 H1A 119.9 . . ?
C2 C1 H1A 119.9 . . ?
C1 C2 C3 120.5(10) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
N3 C3 C2 118.3(8) . . ?
N3 C3 C4 123.7(9) . . ?
C2 C3 C4 118.0(9) . . ?
C5 C4 C3 119.0(10) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 120.6(10) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N2 C6 C7 122.3(10) . . ?
N2 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C8 117.6(9) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
N3 C8 C7 124.5(8) . . ?
N3 C8 C9 116.2(8) . . ?
C7 C8 C9 119.2(8) . . ?
C10 C9 C8 119.4(9) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 119.9(9) . . ?
N2 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?

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
C5 N1 C1 C2 2.1(17) . . . . ?
N1 C1 C2 C3 -1.1(16) . . . . ?
C8 N3 C3 C2 -160.9(10) . . . . ?
C8 N3 C3 C4 21.7(16) . . . . ?
C1 C2 C3 N3 -177.6(10) . . . . ?
C1 C2 C3 C4 -0.1(15) . . . . ?
N3 C3 C4 C5 177.6(10) . . . . ?
C2 C3 C4 C5 0.3(15) . . . . ?
C1 N1 C5 C4 -1.9(17) . . . . ?
C3 C4 C5 N1 0.7(17) . . . . ?
C10 N2 C6 C7 1.1(18) . . . . ?
N2 C6 C7 C8 -0.4(17) . . . . ?
C3 N3 C8 C7 17.7(16) . . . . ?
C3 N3 C8 C9 -165.4(10) . . . . ?
C6 C7 C8 N3 176.5(10) . . . . ?
C6 C7 C8 C9 -0.3(15) . . . . ?
N3 C8 C9 C10 -176.8(9) . . . . ?
C7 C8 C9 C10 0.2(14) . . . . ?
C6 N2 C10 C9 -1.2(17) . . . . ?
C8 C9 C10 N2 0.5(16) . . . . ?

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 H1 Br1 0.86 2.78 3.451(9) 135.6 2_665 yes
N1 H1 Br3 0.86 2.84 3.498(10) 134.5 2_665 yes
N2 H2 Br4 0.86 2.38 3.232(9) 171.6 2_464 yes
N3 H3 Br3 0.86 2.62 3.364(8) 144.9 . yes

_refine_diff_density_max         1.953
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.177



