# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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-bromomethylpyridiniumPb2Br5
_database_code_depnum_ccdc_archive 'CCDC 2360018'
loop_
_audit_author_name
_audit_author_address
'Congcong Chen'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-11-30 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_moiety         'Br5 Pb2, C6 H7 Br N'
_chemical_formula_sum            'C6 H7 Br6 N Pb2'
_chemical_formula_weight         986.9
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P -2xab;-2ybc;-2zac'
_symmetry_Int_Tables_number      61

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z

_cell_length_a                   17.1340(5)
_cell_length_b                   8.4626(3)
_cell_length_c                   21.4906(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3116.10(17)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            8

_cell_measurement_reflns_used    11186
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      33.17
_cell_measurement_temperature    173
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    4.2074
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3392

_exptl_absorpt_coefficient_mu    36.942
_exptl_crystal_description       block
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.085
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.061
_exptl_absorpt_correction_T_max  0.094
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      173
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0

_diffrn_reflns_number            41900
_diffrn_reflns_theta_min         1.9
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_full        31.54
_diffrn_measured_fraction_theta_max 0.88
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.2267
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             2806
_reflns_number_gt                2321
_reflns_threshold_expression     I>2σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_gt          0.0804
_refine_ls_R_factor_all          0.0684
_refine_ls_wR_factor_ref         0.0809
_refine_ls_goodness_of_fit_ref   2.36
_refine_ls_goodness_of_fit_gt    2.60
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         2806
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_number_constraints    28
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0146
_refine_ls_shift/su_mean         0.0015
_refine_diff_density_max         4.21
_refine_diff_density_min         -4.63
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       7200(300)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Br -0.2901 2.4595 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Pb -3.3944 10.1111 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       APEX5
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_structure_solution    Superflip
_computing_structure_refinement  jana2006
_computing_molecular_graphics    VESTA
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.20717(4) 0.60117(11) 0.25767(4) Uani 0.0273(3) 8 1 d . . .
Pb2 Pb 0.46290(4) 0.44244(11) 0.24646(3) Uani 0.0271(3) 8 1 d . . .
Br1 Br 0.35470(12) 0.3121(3) -0.00454(10) Uani 0.0373(8) 8 1 d . . .
Br2 Br 0.12440(10) 0.2707(3) 0.25636(9) Uani 0.0259(6) 8 1 d . . .
Br3 Br 0.05780(11) 0.6192(3) 0.16388(8) Uani 0.0249(6) 8 1 d . . .
Br4 Br 0.29886(11) 0.4294(3) 0.34938(9) Uani 0.0267(6) 8 1 d . . .
Br5 Br 0.29626(11) 0.4302(3) 0.16795(9) Uani 0.0252(6) 8 1 d . . .
Br6 Br 0.54468(11) 0.6125(3) 0.15553(9) Uani 0.0289(7) 8 1 d . . .
C1 C 0.2799(12) 0.166(3) 0.0307(10) Uani 0.037(8) 8 1 d . . .
C2 C 0.1984(12) 0.214(2) 0.0156(8) Uani 0.023(6) 8 1 d . . .
C3 C 0.1450(12) 0.263(3) 0.0600(9) Uani 0.028(7) 8 1 d . . .
N1 N 0.1770(10) 0.215(2) -0.0447(7) Uani 0.029(6) 8 1 d . . .
C4 C 0.1076(11) 0.257(3) -0.0652(10) Uani 0.029(7) 8 1 d . . .
C5 C 0.0526(12) 0.306(3) -0.0224(9) Uani 0.042(9) 8 1 d . . .
C6 C 0.0715(12) 0.309(3) 0.0398(9) Uani 0.030(7) 8 1 d . . .
H1 H 0.289606 0.061921 0.014821 Uiso 0.0449 8 1 d . . .
H2 H 0.286372 0.162414 0.075021 Uiso 0.0449 8 1 d . . .
H3 H 0.158527 0.265659 0.103313 Uiso 0.0335 8 1 d . . .
H4 H 0.211451 0.185875 -0.072083 Uiso 0.0342 8 1 d . . .
H5 H 0.095682 0.254729 -0.108841 Uiso 0.0349 8 1 d . . .
H6 H 0.001363 0.336503 -0.035831 Uiso 0.0507 8 1 d . . .
H7 H 0.033467 0.343684 0.069558 Uiso 0.0362 8 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb1 Br2 . . 3.136(2) ?
Pb1 Br2 . 8_555 3.223(2) ?
Pb1 Br3 . . 3.261(2) ?
Pb1 Br4 . . 2.910(2) ?
Pb1 Br5 . . 2.853(2) ?
Pb1 Br5 . 8_555 3.387(2) ?
Pb1 Br6 . 6_455 3.353(2) ?
Pb2 Br2 . 6_555 3.126(2) ?
Pb2 Br2 . 8_555 3.162(2) ?
Pb2 Br3 . 6_555 2.931(2) ?
Pb2 Br3 . 8_545 3.280(2) ?
Pb2 Br5 . . 3.318(2) ?
Pb2 Br6 . . 2.802(2) ?
Br1 C1 . . 1.93(2) ?
Br1 N1 . . 3.270(17) ?
Br1 N1 . 8_555 3.560(19) ?
Br4 N1 . 2_565 3.795(18) ?
Br4 N1 . 7_555 3.323(17) ?
C1 C2 . . 1.49(3) ?
C1 H1 . . 0.96 ?
C1 H2 . . 0.96 ?
C2 C3 . . 1.39(3) ?
C2 N1 . . 1.35(2) ?
C3 C6 . . 1.39(3) ?
C3 H3 . . 0.96 ?
N1 C4 . . 1.32(3) ?
N1 H4 . . 0.87 ?
C4 C5 . . 1.38(3) ?
C4 H5 . . 0.96 ?
C5 C6 . . 1.37(3) ?
C5 H6 . . 0.96 ?
C6 H7 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br2 Pb1 Br2 . . 8_555 143.31(6) ?
Br2 Pb1 Br3 . . . 71.41(6) ?
Br2 Pb1 Br4 . . . 78.74(6) ?
Br2 Pb1 Br5 . . . 77.50(6) ?
Br2 Pb1 Br5 . . 8_555 136.07(5) ?
Br2 Pb1 Br6 . . 6_455 69.81(6) ?
Br2 Pb1 Br3 8_555 . . 132.57(6) ?
Br2 Pb1 Br4 8_555 . . 75.22(6) ?
Br2 Pb1 Br5 8_555 . . 74.98(6) ?
Br2 Pb1 Br5 8_555 . 8_555 69.18(5) ?
Br2 Pb1 Br6 8_555 . 6_455 137.37(6) ?
Br3 Pb1 Br4 . . . 149.97(7) ?
Br3 Pb1 Br5 . . . 91.48(5) ?
Br3 Pb1 Br5 . . 8_555 66.19(5) ?
Br3 Pb1 Br6 . . 6_455 71.99(5) ?
Br4 Pb1 Br5 . . . 85.16(6) ?
Br4 Pb1 Br5 . . 8_555 143.67(6) ?
Br4 Pb1 Br6 . . 6_455 94.92(6) ?
Br5 Pb1 Br5 . . 8_555 92.38(6) ?
Br5 Pb1 Br6 . . 6_455 146.59(7) ?
Br5 Pb1 Br6 8_555 . 6_455 106.19(6) ?
Br2 Pb2 Br2 6_555 . 8_555 145.93(6) ?
Br2 Pb2 Br3 6_555 . 6_555 76.05(6) ?
Br2 Pb2 Br3 6_555 . 8_545 72.39(5) ?
Br2 Pb2 Br5 6_555 . . 137.50(6) ?
Br2 Pb2 Br6 6_555 . . 77.44(6) ?
Br2 Pb2 Br3 8_555 . 6_555 76.70(6) ?
Br2 Pb2 Br3 8_555 . 8_545 135.88(5) ?
Br2 Pb2 Br5 8_555 . . 69.79(5) ?
Br2 Pb2 Br6 8_555 . . 80.35(6) ?
Br3 Pb2 Br3 6_555 . 8_545 147.25(6) ?
Br3 Pb2 Br5 6_555 . . 145.84(6) ?
Br3 Pb2 Br6 6_555 . . 85.36(6) ?
Br3 Pb2 Br5 8_545 . . 66.79(5) ?
Br3 Pb2 Br6 8_545 . . 96.03(6) ?
Br5 Pb2 Br6 . . . 95.26(6) ?
C1 Br1 N1 . . . 47.6(7) ?
C1 Br1 N1 . . 8_555 127.3(7) ?
N1 Br1 N1 . . 8_555 92.0(4) ?
Pb1 Br2 Pb1 . . 8_545 89.54(5) ?
Pb1 Br2 Pb2 . . 6_455 89.19(6) ?
Pb1 Br2 Pb2 . . 8_545 176.38(7) ?
Pb1 Br2 Pb2 8_545 . 6_455 178.59(8) ?
Pb1 Br2 Pb2 8_545 . 8_545 91.89(6) ?
Pb2 Br2 Pb2 6_455 . 8_545 89.34(5) ?
Pb1 Br3 Pb2 . . 6_455 90.30(5) ?
Pb1 Br3 Pb2 . . 8_555 77.84(5) ?
Pb2 Br3 Pb2 6_455 . 8_555 90.57(5) ?
Pb1 Br4 N1 . . 2_565 94.0(3) ?
Pb1 Br4 N1 . . 7_555 108.0(3) ?
N1 Br4 N1 2_565 . 7_555 87.1(4) ?
Pb1 Br5 Pb1 . . 8_545 91.31(6) ?
Pb1 Br5 Pb2 . . . 95.79(6) ?
Pb1 Br5 Pb2 8_545 . . 75.59(5) ?
Pb1 Br6 Pb2 6_555 . . 90.72(6) ?
Br1 C1 C2 . . . 111.3(16) ?
Br1 C1 H1 . . . 109.47 ?
Br1 C1 H2 . . . 109.47 ?
C2 C1 H1 . . . 109.47 ?
C2 C1 H2 . . . 109.47 ?
H1 C1 H2 . . . 107.58 ?
C1 C2 C3 . . . 123.4(17) ?
C1 C2 N1 . . . 117.9(17) ?
C3 C2 N1 . . . 118.7(18) ?
C2 C3 C6 . . . 117.9(18) ?
C2 C3 H3 . . . 121.07 ?
C6 C3 H3 . . . 121.07 ?
Br1 N1 Br1 . . 8_545 108.6(5) ?
Br1 N1 Br4 . . 2_564 81.8(4) ?
Br1 N1 Br4 . . 7_554 71.8(3) ?
Br1 N1 C2 . . . 59.6(10) ?
Br1 N1 C4 . . . 149.4(14) ?
Br1 N1 H4 . . . 67.5 ?
Br1 N1 Br4 8_545 . 2_564 157.1(5) ?
Br1 N1 Br4 8_545 . 7_554 84.8(4) ?
Br1 N1 C2 8_545 . . 78.5(12) ?
Br1 N1 C4 8_545 . . 101.8(13) ?
Br1 N1 H4 8_545 . . 89.72 ?
Br4 N1 Br4 2_564 . 7_554 79.2(3) ?
Br4 N1 C2 2_564 . . 123.6(13) ?
Br4 N1 C4 2_564 . . 71.5(12) ?
Br4 N1 H4 2_564 . . 75.25 ?
Br4 N1 C2 7_554 . . 119.0(12) ?
Br4 N1 C4 7_554 . . 116.0(12) ?
Br4 N1 H4 7_554 . . 5.63 ?
C2 N1 C4 . . . 124.8(18) ?
C2 N1 H4 . . . 117.61 ?
C4 N1 H4 . . . 117.61 ?
N1 C4 C5 . . . 118.3(19) ?
N1 C4 H5 . . . 120.86 ?
C5 C4 H5 . . . 120.87 ?
C4 C5 C6 . . . 120(2) ?
C4 C5 H6 . . . 120.24 ?
C6 C5 H6 . . . 120.24 ?
C3 C6 C5 . . . 120.9(19) ?
C3 C6 H7 . . . 119.57 ?
C5 C6 H7 . . . 119.57 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H4 Br4 . . 7_554 0.87 2.46 3.323(17) 172.38 ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST


####################################################################### 
# 
# 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_4-bromomethylpyridiniumPbBr3
_database_code_depnum_ccdc_archive 'CCDC 2360020'
loop_
_audit_author_name
_audit_author_address
'Congcong Chen'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-11-30 deposited with the CCDC.	2025-02-06 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         (4-BrCH2pyH)PbBr3
_chemical_formula_sum            'C6 H7 Br4 N Pb'
_chemical_formula_weight         619.96

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           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                   4.365(3)
_cell_length_b                   13.137(8)
_cell_length_c                   20.534(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.66(4)
_cell_angle_gamma                90
_cell_volume                     1173.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.526
_cell_measurement_theta_max      30.50

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.509
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    27.950
_shelx_estimated_absorpt_T_min   0.133
_shelx_estimated_absorpt_T_max   0.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1330
_exptl_absorpt_correction_T_max  0.3240
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_reflns_number            10641
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.523
_diffrn_reflns_theta_max         25.310
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2128
_reflns_number_gt                1986
_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       APEX5
_computing_cell_refinement       APEX3
_computing_data_reduction        APEX3
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    VESTA
_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)+(0.0301P)²+0.6925P] 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         2128
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0593
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.002
_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 0.59456(5) 0.86892(2) 0.55991(2) 0.01703(9) Uani 1 1 d . . . . .
Br1 Br 1.05523(13) 0.88738(4) 0.45269(3) 0.01800(14) Uani 1 1 d . . . . .
Br2 Br 0.11988(12) 0.81823(5) 0.65618(3) 0.02032(15) Uani 1 1 d . . . . .
Br3 Br 0.66482(13) 0.41587(5) 0.19443(3) 0.02281(15) Uani 1 1 d . . . . .
Br4 Br 0.56393(12) 0.66578(4) 0.52430(3) 0.01852(14) Uani 1 1 d . . . . .
C1 C 0.6509(14) 0.6199(5) 0.3060(3) 0.0240(14) Uani 1 1 d . . . . .
H1 H 0.520507 0.645747 0.270548 0.029 Uiso 1 1 calc R U . . .
N1 N 1.0042(11) 0.6480(4) 0.3957(2) 0.0195(11) Uani 1 1 d . . . . .
H1A H 1.111052 0.690921 0.421421 0.023 Uiso 1 1 calc R U . . .
C2 C 0.8231(13) 0.6851(5) 0.3466(3) 0.0233(13) Uani 1 1 d . . . . .
H2 H 0.812049 0.756522 0.339319 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6692(12) 0.5162(5) 0.3174(3) 0.0188(12) Uani 1 1 d . . . . .
C4 C 0.4727(14) 0.4437(6) 0.2751(3) 0.0282(15) Uani 1 1 d . . . . .
H4A H 0.266675 0.473768 0.264657 0.034 Uiso 1 1 calc R U . . .
H4AB H 0.447016 0.379233 0.299080 0.034 Uiso 1 1 calc R U . . .
C5 C 0.8660(12) 0.4803(5) 0.3688(3) 0.0188(12) Uani 1 1 d . . . . .
H5 H 0.885523 0.409221 0.376759 0.023 Uiso 1 1 calc R U . . .
C6 C 1.0326(13) 0.5489(4) 0.4081(3) 0.0193(12) Uani 1 1 d . . . . .
H6 H 1.166731 0.525666 0.443723 0.023 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 2.7673(16) . ?
Pb1 Br2 2.9787(18) 1_655 ?
Pb1 Br2 3.0512(17) . ?
Pb1 Br1 3.0992(19) 1_455 ?
Pb1 Br1 3.1092(18) . ?
Br3 C4 1.951(6) . ?
C1 C2 1.375(9) . ?
C1 C3 1.383(9) . ?
C1 H1 0.9500 . ?
N1 C2 1.324(7) . ?
N1 C6 1.330(7) . ?
N1 H1A 0.8800 . ?
C2 H2 0.9500 . ?
C3 C5 1.389(8) . ?
C3 C4 1.509(8) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C6 1.378(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?

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 Br2 88.73(3) . 1_655 ?
Br4 Pb1 Br2 86.56(3) . . ?
Br2 Pb1 Br2 92.74(5) 1_655 . ?
Br4 Pb1 Br1 82.54(2) . 1_455 ?
Br2 Pb1 Br1 171.214(19) 1_655 1_455 ?
Br2 Pb1 Br1 87.75(5) . 1_455 ?
Br4 Pb1 Br1 84.74(2) . . ?
Br2 Pb1 Br1 88.87(5) 1_655 . ?
Br2 Pb1 Br1 171.111(18) . . ?
Br1 Pb1 Br1 89.34(5) 1_455 . ?
Pb1 Br1 Pb1 89.34(5) 1_655 . ?
Pb1 Br2 Pb1 92.74(5) 1_455 . ?
C2 C1 C3 119.4(6) . . ?
C2 C1 H1 120.3 . . ?
C3 C1 H1 120.3 . . ?
C2 N1 C6 123.2(5) . . ?
C2 N1 H1A 118.4 . . ?
C6 N1 H1A 118.4 . . ?
N1 C2 C1 119.7(6) . . ?
N1 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C1 C3 C5 119.1(6) . . ?
C1 C3 C4 120.2(6) . . ?
C5 C3 C4 120.7(6) . . ?
C3 C4 Br3 110.1(4) . . ?
C3 C4 H4A 109.6 . . ?
Br3 C4 H4A 109.6 . . ?
C3 C4 H4AB 109.6 . . ?
Br3 C4 H4AB 109.6 . . ?
H4A C4 H4AB 108.2 . . ?
C6 C5 C3 119.1(6) . . ?
C6 C5 H5 120.4 . . ?
C3 C5 H5 120.4 . . ?
N1 C6 C5 119.5(5) . . ?
N1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?

_refine_diff_density_max         0.931
_refine_diff_density_min         -1.832
_refine_diff_density_rms         0.249


####################################################################### 
# 
# 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_3-bromomethylpyridinePbBr3
_database_code_depnum_ccdc_archive 'CCDC 2360019'
loop_
_audit_author_name
_audit_author_address
'Congcong Chen'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-11-30 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            (3-BrCH2pyH)PbBr3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H7 Br4 N Pb'
_chemical_formula_weight         619.96

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           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                   4.3364(3)
_cell_length_b                   19.7860(15)
_cell_length_c                   14.1395(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.675(2)
_cell_angle_gamma                90
_cell_volume                     1210.67(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7560
_cell_measurement_theta_min      2.514
_cell_measurement_theta_max      30.502

_exptl_crystal_description       'elongated needle'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.401
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    27.090
_shelx_estimated_absorpt_T_min   0.207
_shelx_estimated_absorpt_T_max   0.322
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.2070
_exptl_absorpt_correction_T_max  0.3220
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_reflns_number            11966
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.773
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2379
_reflns_number_gt                2120
_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       APEX5
_computing_cell_refinement       APEX3
_computing_data_reduction        APEX3
_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)+(0.0791P)²+29.5929P] 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         2379
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1505
_refine_ls_wR_factor_gt          0.1376
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.173
_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 0.78473(11) 0.45294(2) 0.12733(3) 0.0185(2) Uani 1 1 d . . . . .
Br1 Br 1.2584(3) 0.56127(7) 0.09450(10) 0.0218(3) Uani 1 1 d . . . . .
Br2 Br 1.2705(3) 0.35089(7) 0.13205(10) 0.0223(3) Uani 1 1 d . . . . .
Br3 Br 0.8832(3) 0.46968(7) 0.33427(10) 0.0246(3) Uani 1 1 d . . . . .
Br4 Br 0.7413(4) 0.77609(8) 0.63851(10) 0.0336(4) Uani 1 1 d . . . . .
N1 N 0.478(3) 0.5984(6) 0.3941(10) 0.029(3) Uani 1 1 d . . . . .
H1N H 0.541029 0.559580 0.371942 0.035 Uiso 1 1 calc R U . . .
C1 C 0.203(3) 0.6995(8) 0.3693(10) 0.027(3) Uani 1 1 d . . . . .
H1C H 0.080623 0.728890 0.329289 0.032 Uiso 1 1 calc R U . . .
C2 C 0.279(3) 0.7171(7) 0.4625(10) 0.023(3) Uani 1 1 d . . . . .
H2 H 0.210725 0.759262 0.485836 0.028 Uiso 1 1 calc R U . . .
C3 C 0.533(4) 0.6891(7) 0.6246(10) 0.026(3) Uani 1 1 d . . . . .
H3A H 0.668824 0.653109 0.652196 0.031 Uiso 1 1 calc R U . . .
H3AB H 0.341772 0.689867 0.659383 0.031 Uiso 1 1 calc R U . . .
C4 C 0.305(4) 0.6393(8) 0.3351(11) 0.031(3) Uani 1 1 d . . . . .
H4 H 0.256037 0.626553 0.271136 0.037 Uiso 1 1 calc R U . . .
C5 C 0.453(3) 0.6742(7) 0.5227(10) 0.021(3) Uani 1 1 d . . . . .
C6 C 0.559(3) 0.6141(7) 0.4851(11) 0.025(3) Uani 1 1 d . . . . .
H6 H 0.686865 0.584488 0.523230 0.030 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 Br2 2.9155(14) . ?
Pb1 Br3 2.9486(15) . ?
Pb1 Br2 3.0122(14) 1_455 ?
Pb1 Br1 3.0252(14) . ?
Pb1 Br1 3.1428(14) 3_765 ?
Pb1 Br1 3.1436(15) 1_455 ?
Br4 C3 1.948(14) . ?
N1 C6 1.35(2) . ?
N1 C4 1.354(19) . ?
N1 H1N 0.8800 . ?
C1 C4 1.37(2) . ?
C1 C2 1.382(19) . ?
C1 H1C 0.9500 . ?
C2 C5 1.391(19) . ?
C2 H2 0.9500 . ?
C3 C5 1.489(19) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 H4 0.9500 . ?
C5 C6 1.393(19) . ?
C6 H6 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Pb1 Br3 89.81(4) . . ?
Br2 Pb1 Br2 94.02(4) . 1_455 ?
Br3 Pb1 Br2 96.53(4) . 1_455 ?
Br2 Pb1 Br1 89.86(4) . . ?
Br3 Pb1 Br1 90.92(4) . . ?
Br2 Pb1 Br1 171.61(4) 1_455 . ?
Br2 Pb1 Br1 87.57(4) . 3_765 ?
Br3 Pb1 Br1 174.91(4) . 3_765 ?
Br2 Pb1 Br1 88.01(4) 1_455 3_765 ?
Br1 Pb1 Br1 84.71(4) . 3_765 ?
Br2 Pb1 Br1 172.83(4) . 1_455 ?
Br3 Pb1 Br1 97.32(4) . 1_455 ?
Br2 Pb1 Br1 85.92(4) 1_455 1_455 ?
Br1 Pb1 Br1 89.31(4) . 1_455 ?
Br1 Pb1 Br1 85.26(4) 3_765 1_455 ?
Pb1 Br1 Pb1 95.28(4) . 3_765 ?
Pb1 Br1 Pb1 89.31(4) . 1_655 ?
Pb1 Br1 Pb1 94.74(4) 3_765 1_655 ?
Pb1 Br2 Pb1 94.02(4) . 1_655 ?
C6 N1 C4 123.4(13) . . ?
C6 N1 H1N 118.3 . . ?
C4 N1 H1N 118.3 . . ?
C4 C1 C2 119.6(14) . . ?
C4 C1 H1C 120.2 . . ?
C2 C1 H1C 120.2 . . ?
C1 C2 C5 121.0(13) . . ?
C1 C2 H2 119.5 . . ?
C5 C2 H2 119.5 . . ?
C5 C3 Br4 110.5(10) . . ?
C5 C3 H3A 109.5 . . ?
Br4 C3 H3A 109.5 . . ?
C5 C3 H3AB 109.5 . . ?
Br4 C3 H3AB 109.5 . . ?
H3A C3 H3AB 108.1 . . ?
N1 C4 C1 118.7(14) . . ?
N1 C4 H4 120.6 . . ?
C1 C4 H4 120.6 . . ?
C2 C5 C6 117.9(13) . . ?
C2 C5 C3 123.6(12) . . ?
C6 C5 C3 118.5(13) . . ?
N1 C6 C5 119.3(13) . . ?
N1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?

_refine_diff_density_max         3.440
_refine_diff_density_min         -2.224
_refine_diff_density_rms         0.539


