# Supplementary Information (SI) 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 2361167'
loop_
_audit_author_name
_audit_author_address
'Qing-Yan Liu'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2024-10-08 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 H10 Br4 N2 Pb S'
_chemical_formula_weight         717.09

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

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

_cell_length_a                   6.0548(3)
_cell_length_b                   11.8366(4)
_cell_length_c                   22.8759(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1639.48(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3690
_cell_measurement_theta_min      3.8030
_cell_measurement_theta_max      28.6680

_exptl_crystal_description       PLATE
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.905
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    20.151
_shelx_estimated_absorpt_T_min   0.077
_shelx_estimated_absorpt_T_max   0.179
_exptl_absorpt_correction_T_min  0.08907
_exptl_absorpt_correction_T_max  1.00000
_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   ?
_diffrn_ambient_temperature      296(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (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  'SuperNova, Single source at offset/far, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9490
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.365
_diffrn_reflns_theta_max         29.277
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2084
_reflns_number_gt                1693
_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       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018 (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)+(0.0311P)²+0.1160P] 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         2084
_refine_ls_number_parameters     87
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.40427(5) 0.63967(2) 0.750000 0.02227(11) Uani 1 2 d S T P . .
Br1 Br -0.09047(14) 0.62761(8) 0.750000 0.0380(2) Uani 1 2 d S T P . .
Br2 Br 0.49119(16) 0.39067(6) 0.750000 0.0367(2) Uani 1 2 d S T P . .
Br3 Br 0.37362(11) 0.62567(5) 0.62077(3) 0.03793(19) Uani 1 1 d . . . . .
S1 S 1.2557(4) 0.250000 0.500000 0.0618(9) Uani 1 2 d S T P . .
N1 N 0.8301(10) 0.4350(5) 0.6256(3) 0.0539(17) Uani 1 1 d . . . . .
H1 H 0.751649 0.473258 0.649926 0.065 Uiso 1 1 calc R U . . .
C1 C 1.0093(13) 0.3844(6) 0.6454(3) 0.0460(19) Uani 1 1 d . . . . .
H1A H 1.048095 0.388824 0.684648 0.055 Uiso 1 1 calc R U . . .
C2 C 1.1375(11) 0.3248(6) 0.6062(3) 0.0386(16) Uani 1 1 d . . . . .
H2 H 1.266348 0.289692 0.618859 0.046 Uiso 1 1 calc R U . . .
C3 C 1.0759(10) 0.3173(5) 0.5492(3) 0.0317(14) Uani 1 1 d . . . . .
C4 C 0.8847(11) 0.3709(5) 0.5302(3) 0.0424(18) Uani 1 1 d . . . . .
H4 H 0.839951 0.366645 0.491392 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7644(13) 0.4303(5) 0.5705(3) 0.0514(19) Uani 1 1 d . . . . .
H5 H 0.636054 0.467360 0.559106 0.062 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 Br3 2.9667(7) 6_557 ?
Pb1 Br3 2.9667(7) . ?
Pb1 Br2 2.9940(8) . ?
Pb1 Br1 2.9989(9) . ?
Pb1 Br2 3.0376(8) 3_656 ?
Pb1 Br1 3.0626(9) 1_655 ?
S1 C3 1.757(6) 4_556 ?
S1 C3 1.757(6) . ?
N1 C1 1.319(9) . ?
N1 C5 1.324(9) . ?
N1 H1 0.8600 . ?
C1 C2 1.380(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.359(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(9) . ?
C4 C5 1.368(9) . ?
C4 H4 0.9300 . ?
C5 H5 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
Br3 Pb1 Br3 170.38(3) 6_557 . ?
Br3 Pb1 Br2 87.478(13) 6_557 . ?
Br3 Pb1 Br2 87.479(13) . . ?
Br3 Pb1 Br1 86.265(14) 6_557 . ?
Br3 Pb1 Br1 86.265(14) . . ?
Br2 Pb1 Br1 97.40(3) . . ?
Br3 Pb1 Br2 93.881(13) 6_557 3_656 ?
Br3 Pb1 Br2 93.880(13) . 3_656 ?
Br2 Pb1 Br2 157.849(11) . 3_656 ?
Br1 Pb1 Br2 104.76(3) . 3_656 ?
Br3 Pb1 Br1 93.433(14) 6_557 1_655 ?
Br3 Pb1 Br1 93.433(14) . 1_655 ?
Br2 Pb1 Br1 77.20(3) . 1_655 ?
Br1 Pb1 Br1 174.60(4) . 1_655 ?
Br2 Pb1 Br1 80.65(3) 3_656 1_655 ?
Pb1 Br1 Pb1 174.60(3) . 1_455 ?
Pb1 Br2 Pb1 178.10(4) . 3_646 ?
C3 S1 C3 103.4(4) 4_556 . ?
C1 N1 C5 123.7(6) . . ?
C1 N1 H1 118.2 . . ?
C5 N1 H1 118.2 . . ?
N1 C1 C2 118.2(7) . . ?
N1 C1 H1A 120.9 . . ?
C2 C1 H1A 120.9 . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 S1 118.3(5) . . ?
C4 C3 S1 121.5(5) . . ?
C5 C4 C3 117.9(7) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
N1 C5 C4 120.2(7) . . ?
N1 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?

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 1.2(11) . . . . ?
N1 C1 C2 C3 -1.4(10) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
C1 C2 C3 S1 175.0(5) . . . . ?
C3 S1 C3 C2 145.3(6) 4_556 . . . ?
C3 S1 C3 C4 -40.5(4) 4_556 . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
S1 C3 C4 C5 -174.0(5) . . . . ?
C1 N1 C5 C4 -0.3(11) . . . . ?
C3 C4 C5 N1 -0.3(10) . . . . ?

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 Br2 0.86 2.95 3.547(6) 128.6 . yes

_refine_diff_density_max         2.524
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.262




# start Validation Reply Form
_vrf_PLAT971_L                   
;
PROBLEM: Check Calcd Resid. Dens.  0.94Ang From Pb1             2.52 eA-3  
RESPONSE: The high residual peak can be resulted from the 
smearing effect of the heavy metal of Pb.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_L4
_database_code_depnum_ccdc_archive 'CCDC 2361168'
loop_
_audit_author_name
_audit_author_address
'Qing-Yan Liu'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2024-10-08 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            'C24 H28 Br10 Cl4 N4 Pb3'
_chemical_formula_weight         1934.97

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.8848(13)
_cell_length_b                   21.3978(15)
_cell_length_c                   8.2775(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.031(10)
_cell_angle_gamma                90
_cell_volume                     2253.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5009
_cell_measurement_theta_min      2.4160
_cell_measurement_theta_max      25.9190

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.851
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    20.301
_shelx_estimated_absorpt_T_min   0.077
_shelx_estimated_absorpt_T_max   0.430
_exptl_absorpt_correction_T_min  0.48160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21454
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.487
_diffrn_reflns_theta_max         29.423
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5264
_reflns_number_gt                3667
_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       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2015 (Sheldrick, 2015)'
_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)+(0.0755P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5264
_refine_ls_number_parameters     205
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.004
_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 0.18533(3) 0.14781(2) 0.09386(5) 0.04217(14) Uani 1 1 d . . . . .
Pb2 Pb 0.000000 0.000000 0.000000 0.04493(18) Uani 1 2 d S . P . .
Br2 Br 0.17456(11) 0.05093(6) -0.17191(17) 0.0614(3) Uani 1 1 d . . . . .
Br3 Br -0.05773(10) 0.13506(5) 0.03132(17) 0.0579(3) Uani 1 1 d . . . . .
Br1 Br 0.17634(11) 0.25585(6) -0.13601(16) 0.0638(4) Uani 1 1 d . . . . .
Br4 Br 0.15677(10) 0.03276(6) 0.31007(15) 0.0578(3) Uani 1 1 d . . . . .
Br5 Br 0.41356(10) 0.16482(6) 0.1824(2) 0.0641(4) Uani 1 1 d . . . . .
Cl2 Cl 0.7296(6) 0.2293(3) 0.6439(10) 0.146(2) Uani 1 1 d . . . . .
N2 N 0.9721(10) 0.1150(6) 0.4911(17) 0.077(4) Uani 1 1 d . . . . .
H2 H 1.021266 0.092569 0.461677 0.093 Uiso 1 1 calc R U . . .
C7 C 0.9992(12) 0.1633(7) 0.5853(19) 0.071(4) Uani 1 1 d . . . . .
H7 H 1.069842 0.172527 0.618916 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6670(11) 0.1242(9) 0.4269(19) 0.100(6) Uani 1 1 d . U . . .
H12A H 0.655952 0.087807 0.358468 0.151 Uiso 1 1 calc R U . . .
H12B H 0.633465 0.118451 0.521492 0.151 Uiso 1 1 calc R U . . .
H12C H 0.637585 0.160082 0.366786 0.151 Uiso 1 1 calc R U . . .
C11 C 0.8706(15) 0.0980(7) 0.4366(17) 0.079(5) Uani 1 1 d . . . . .
H11 H 0.855235 0.063009 0.370334 0.095 Uiso 1 1 calc R U . . .
C9 C 0.8226(10) 0.1843(5) 0.5819(16) 0.054(3) Uani 1 1 d . . . . .
C10 C 0.7901(11) 0.1346(6) 0.4832(17) 0.061(3) Uani 1 1 d . . . . .
C8 C 0.9267(11) 0.1983(6) 0.6316(17) 0.064(3) Uani 1 1 d . . . . .
H8 H 0.945312 0.232803 0.698153 0.077 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5316(3) -0.01035(16) 0.7578(6) 0.0877(13) Uani 1 1 d . . . . .
N1 N 0.4166(11) 0.1826(5) 0.7025(19) 0.080(4) Uani 1 1 d . . . . .
H1 H 0.397271 0.221017 0.691744 0.096 Uiso 1 1 d R U . . .
C6 C 0.6461(12) 0.0998(8) 0.947(2) 0.091(5) Uani 1 1 d . . . . .
H6A H 0.662305 0.056040 0.947309 0.137 Uiso 1 1 calc R U . . .
H6B H 0.702970 0.123128 0.913839 0.137 Uiso 1 1 calc R U . . .
H6C H 0.636067 0.112637 1.054192 0.137 Uiso 1 1 calc R U . . .
C2 C 0.3965(11) 0.0779(7) 0.6289(18) 0.068(4) Uani 1 1 d . . . . .
H2A H 0.359096 0.045905 0.569912 0.081 Uiso 1 1 calc R U . . .
C3 C 0.4880(10) 0.0651(5) 0.7338(17) 0.056(3) Uani 1 1 d . . . . .
C5 C 0.5069(13) 0.1714(6) 0.804(2) 0.073(4) Uani 1 1 d . . . . .
H5 H 0.543252 0.204400 0.859958 0.087 Uiso 1 1 calc R U . . .
C1 C 0.3620(11) 0.1373(8) 0.613(2) 0.078(4) Uani 1 1 d . . . . .
H1A H 0.301174 0.147024 0.541004 0.094 Uiso 1 1 calc R U . . .
C4 C 0.5458(11) 0.1121(6) 0.8264(18) 0.062(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br5 2.9396(14) . ?
Pb1 Br1 2.9849(12) . ?
Pb1 Br2 3.0100(13) . ?
Pb1 Br1 3.0568(13) 4_566 ?
Pb1 Br4 3.0992(13) . ?
Pb1 Br3 3.1050(14) . ?
Pb2 Br3 3.0055(12) . ?
Pb2 Br3 3.0056(12) 3 ?
Pb2 Br2 3.0456(13) . ?
Pb2 Br2 3.0457(13) 3 ?
Pb2 Br4 3.0873(13) . ?
Pb2 Br4 3.0873(13) 3 ?
Cl2 C9 1.679(13) . ?
N2 C7 1.309(19) . ?
N2 C11 1.36(2) . ?
N2 H2 0.8600 . ?
C7 C8 1.302(19) . ?
C7 H7 0.9300 . ?
C12 C10 1.597(18) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 C10 1.40(2) . ?
C11 H11 0.9300 . ?
C9 C10 1.366(18) . ?
C9 C8 1.373(18) . ?
C8 H8 0.9300 . ?
Cl1 C3 1.710(12) . ?
N1 C5 1.35(2) . ?
N1 C1 1.35(2) . ?
N1 H1 0.8601 . ?
C6 C4 1.52(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C2 C1 1.347(19) . ?
C2 C3 1.377(17) . ?
C2 H2A 0.9300 . ?
C3 C4 1.405(18) . ?
C5 C4 1.366(18) . ?
C5 H5 0.9300 . ?
C1 H1A 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
Br5 Pb1 Br1 90.01(4) . . ?
Br5 Pb1 Br2 101.36(4) . . ?
Br1 Pb1 Br2 94.29(4) . . ?
Br5 Pb1 Br1 83.42(4) . 4_566 ?
Br1 Pb1 Br1 86.664(13) . 4_566 ?
Br2 Pb1 Br1 175.11(4) . 4_566 ?
Br5 Pb1 Br4 99.17(4) . . ?
Br1 Pb1 Br4 170.78(4) . . ?
Br2 Pb1 Br4 83.05(4) . . ?
Br1 Pb1 Br4 95.26(4) 4_566 . ?
Br5 Pb1 Br3 174.75(4) . . ?
Br1 Pb1 Br3 91.41(4) . . ?
Br2 Pb1 Br3 83.57(4) . . ?
Br1 Pb1 Br3 91.61(4) 4_566 . ?
Br4 Pb1 Br3 79.54(3) . . ?
Br3 Pb2 Br3 180.0 . 3 ?
Br3 Pb2 Br2 84.67(4) . . ?
Br3 Pb2 Br2 95.33(4) 3 . ?
Br3 Pb2 Br2 95.33(4) . 3 ?
Br3 Pb2 Br2 84.67(4) 3 3 ?
Br2 Pb2 Br2 180.0 . 3 ?
Br3 Pb2 Br4 81.28(3) . . ?
Br3 Pb2 Br4 98.72(3) 3 . ?
Br2 Pb2 Br4 82.67(4) . . ?
Br2 Pb2 Br4 97.33(4) 3 . ?
Br3 Pb2 Br4 98.72(3) . 3 ?
Br3 Pb2 Br4 81.28(3) 3 3 ?
Br2 Pb2 Br4 97.33(4) . 3 ?
Br2 Pb2 Br4 82.67(4) 3 3 ?
Br4 Pb2 Br4 180.00(4) . 3 ?
Pb1 Br2 Pb2 81.82(3) . . ?
Pb2 Br3 Pb1 80.91(3) . . ?
Pb1 Br1 Pb1 170.57(6) . 4_565 ?
Pb2 Br4 Pb1 79.73(3) . . ?
C7 N2 C11 124.1(13) . . ?
C7 N2 H2 117.9 . . ?
C11 N2 H2 117.9 . . ?
N2 C7 C8 119.5(14) . . ?
N2 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C11 C10 118.2(13) . . ?
N2 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C10 C9 C8 122.8(13) . . ?
C10 C9 Cl2 117.6(11) . . ?
C8 C9 Cl2 119.5(11) . . ?
C9 C10 C11 115.4(13) . . ?
C9 C10 C12 118.7(13) . . ?
C11 C10 C12 125.9(13) . . ?
C7 C8 C9 119.9(13) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C5 N1 C1 122.7(12) . . ?
C5 N1 H1 116.3 . . ?
C1 N1 H1 120.8 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C2 C3 119.1(14) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 C4 122.0(12) . . ?
C2 C3 Cl1 119.6(10) . . ?
C4 C3 Cl1 118.4(10) . . ?
N1 C5 C4 120.9(13) . . ?
N1 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
N1 C1 C2 119.2(13) . . ?
N1 C1 H1A 120.4 . . ?
C2 C1 H1A 120.4 . . ?
C5 C4 C3 116.0(13) . . ?
C5 C4 C6 120.2(13) . . ?
C3 C4 C6 123.8(12) . . ?

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
C11 N2 C7 C8 0(2) . . . . ?
C7 N2 C11 C10 0(2) . . . . ?
C8 C9 C10 C11 0.7(19) . . . . ?
Cl2 C9 C10 C11 -179.2(10) . . . . ?
C8 C9 C10 C12 -177.5(12) . . . . ?
Cl2 C9 C10 C12 2.6(17) . . . . ?
N2 C11 C10 C9 -0.6(19) . . . . ?
N2 C11 C10 C12 177.4(13) . . . . ?
N2 C7 C8 C9 0(2) . . . . ?
C10 C9 C8 C7 -1(2) . . . . ?
Cl2 C9 C8 C7 179.4(11) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C1 C2 C3 Cl1 178.9(12) . . . . ?
C1 N1 C5 C4 -3(2) . . . . ?
C5 N1 C1 C2 2(2) . . . . ?
C3 C2 C1 N1 -1(2) . . . . ?
N1 C5 C4 C3 2(2) . . . . ?
N1 C5 C4 C6 -177.8(15) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
Cl1 C3 C4 C5 -179.2(11) . . . . ?
C2 C3 C4 C6 178.6(15) . . . . ?
Cl1 C3 C4 C6 0(2) . . . . ?

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 Br5 0.86 2.45 3.270(11) 158.5 4_566 yes
N2 H2 Br4 0.86 2.64 3.482(12) 168.0 1_655 yes

_refine_diff_density_max         1.993
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.254



