# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_je332m
_database_code_depnum_ccdc_archive 'CCDC 1915482'
loop_
_audit_author_name
_audit_author_address
'Li Yongxin'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-05-12 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H10 Br4 N3 Pb'
_chemical_formula_iupac          ?
_chemical_formula_weight         638.99

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.5053(2)
_cell_length_b                   11.7946(2)
_cell_length_c                   23.5189(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2636.73(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8804
_cell_measurement_theta_min      2.8853
_cell_measurement_theta_max      37.1850
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    3.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264

_exptl_absorpt_coefficient_mu    24.886
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_T_max  0.24

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            30720
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34

_refine_special_details          
;
;

_reflns_number_total             4193
_reflns_number_gt                3378
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0471
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_number_reflns         4193
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+0.2316P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.188
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.48926(4) 0.34604(4) 0.41527(2) 0.01231(8) Uani d . . . 1 . .
Br Br2 0.09031(4) 0.22572(4) 0.42894(2) 0.01859(10) Uani d . . . 1 . .
Br Br3 -0.00382(4) 0.27643(4) 0.26164(2) 0.01774(9) Uani d . . . 1 . .
Br Br4 0.31977(5) 0.02886(3) 0.33603(2) 0.01526(9) Uani d . . . 1 . .
C C1 0.7152(4) 0.5743(4) 0.46738(17) 0.0137(9) Uani d . . . 1 . .
H H1 0.65036 0.634982 0.471835 0.016 Uiso calc U . R 1 . .
C C2 0.8455(4) 0.4246(4) 0.48471(17) 0.0144(9) Uani d . . . 1 . .
H H2 0.887026 0.362031 0.503844 0.017 Uiso calc U . R 1 . .
C C3 0.8712(4) 0.4572(4) 0.43073(18) 0.0145(9) Uani d . . . 1 . .
H H3 0.934248 0.422274 0.40474 0.017 Uiso calc U . R 1 . .
C C4 0.7858(4) 0.6170(3) 0.36727(17) 0.0151(9) Uani d . . . 1 . .
H H4A 0.879559 0.651482 0.361227 0.018 Uiso calc U . R 1 . .
H H4B 0.716792 0.679425 0.371153 0.018 Uiso calc U . R 1 . .
C C5 0.7482(4) 0.5473(4) 0.31607(18) 0.0144(9) Uani d . . . 1 . .
H H5A 0.775892 0.589271 0.281361 0.017 Uiso calc U . R 1 . .
H H5B 0.802692 0.475802 0.316988 0.017 Uiso calc U . R 1 . .
N N1 0.7481(4) 0.4983(3) 0.50690(15) 0.0152(8) Uani d . . . 1 . .
N N2 0.7883(4) 0.5513(3) 0.42052(14) 0.0124(7) Uani d . . . 1 . .
N N3 0.5962(4) 0.5199(3) 0.31278(15) 0.0157(8) Uani d . . . 1 . .
H H3A 0.570459 0.479652 0.344115 0.024 Uiso calc U . R 1 . .
H H3B 0.579271 0.477952 0.281037 0.024 Uiso calc U . R 1 . .
H H3C 0.545481 0.585277 0.311184 0.024 Uiso calc U . R 1 . .
Pb Pb1 0.26374(2) 0.28122(2) 0.33828(2) 0.00806(4) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Pb1 . 2.9082(4) ?
Br2 Pb1 . 2.7735(4) ?
Br3 Pb1 . 3.1177(4) ?
Br3 Pb1 6_556 3.2260(4) ?
Br4 Pb1 . 3.0242(4) ?
Br4 Pb1 8_655 3.0272(4) ?
C1 N1 . 1.329(5) ?
C1 N2 . 1.331(5) ?
C1 H1 . 0.95 ?
C2 C3 . 1.349(6) ?
C2 N1 . 1.373(5) ?
C2 H2 . 0.95 ?
C3 N2 . 1.382(5) ?
C3 H3 . 0.95 ?
C4 N2 . 1.473(5) ?
C4 C5 . 1.501(6) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 N3 . 1.483(5) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
N3 H3A . 0.91 ?
N3 H3B . 0.91 ?
N3 H3C . 0.91 ?

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_3
_geom_angle
_geom_angle_publ_flag
Pb1 Br3 Pb1 . 6_556 168.381(16) ?
Pb1 Br4 Pb1 . 8_655 154.573(17) ?
N1 C1 N2 . . 108.6(4) ?
N1 C1 H1 . . 125.7 ?
N2 C1 H1 . . 125.7 ?
C3 C2 N1 . . 107.4(4) ?
C3 C2 H2 . . 126.3 ?
N1 C2 H2 . . 126.3 ?
C2 C3 N2 . . 106.8(4) ?
C2 C3 H3 . . 126.6 ?
N2 C3 H3 . . 126.6 ?
N2 C4 C5 . . 113.5(3) ?
N2 C4 H4A . . 108.9 ?
C5 C4 H4A . . 108.9 ?
N2 C4 H4B . . 108.9 ?
C5 C4 H4B . . 108.9 ?
H4A C4 H4B . . 107.7 ?
N3 C5 C4 . . 113.1(3) ?
N3 C5 H5A . . 109.0 ?
C4 C5 H5A . . 109.0 ?
N3 C5 H5B . . 109.0 ?
C4 C5 H5B . . 109.0 ?
H5A C5 H5B . . 107.8 ?
C1 N1 C2 . . 108.7(4) ?
C1 N2 C3 . . 108.5(3) ?
C1 N2 C4 . . 126.0(4) ?
C3 N2 C4 . . 125.4(3) ?
C5 N3 H3A . . 109.5 ?
C5 N3 H3B . . 109.5 ?
H3A N3 H3B . . 109.5 ?
C5 N3 H3C . . 109.5 ?
H3A N3 H3C . . 109.5 ?
H3B N3 H3C . . 109.5 ?
Br2 Pb1 Br1 . . 91.235(13) ?
Br2 Pb1 Br4 . . 83.445(13) ?
Br1 Pb1 Br4 . . 98.038(13) ?
Br2 Pb1 Br4 . 8_665 94.895(13) ?
Br1 Pb1 Br4 . 8_665 87.167(12) ?
Br4 Pb1 Br4 . 8_665 174.556(8) ?
Br2 Pb1 Br3 . . 87.439(13) ?
Br1 Pb1 Br3 . . 165.010(13) ?
Br4 Pb1 Br3 . . 96.643(13) ?
Br4 Pb1 Br3 8_665 . 78.080(12) ?
Br2 Pb1 Br3 . 6_656 164.355(13) ?
Br1 Pb1 Br3 . 6_656 87.324(11) ?
Br4 Pb1 Br3 . 6_656 81.338(12) ?
Br4 Pb1 Br3 8_665 6_656 100.587(12) ?
Br3 Pb1 Br3 . 6_656 97.885(4) ?

####################################################################### 
# 
# 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_je550m_0m_5
_database_code_depnum_ccdc_archive 'CCDC 1915484'
loop_
_audit_author_name
_audit_author_address
'Li Yongxin'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-05-12 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H10 Br4 N3 Pb'
_chemical_formula_iupac          ?
_chemical_formula_weight         638.99

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.0629(6)
_cell_length_b                   11.6838(8)
_cell_length_c                   11.9306(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.486(4)
_cell_angle_gamma                90
_cell_volume                     1330.34(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2284
_cell_measurement_theta_min      3.4875
_cell_measurement_theta_max      29.4924
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    3.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1132

_exptl_absorpt_coefficient_mu    24.662
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_T_max  0.64

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            4187
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         31.04
_diffrn_reflns_theta_full        31.04
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             4187
_reflns_number_gt                2941
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1503
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_number_reflns         4187
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+21.4593P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.031
_refine_diff_density_min         -2.676
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.18255(14) 0.17401(12) 0.15275(15) 0.0275(3) Uani d . . . 1 . .
Br Br2 0.44344(14) 0.46466(12) 0.25968(15) 0.0265(3) Uani d . . . 1 . .
Br Br3 0.50676(15) 0.23862(12) 0.03274(14) 0.0266(3) Uani d . . . 1 . .
Br Br4 0.79725(15) 0.25927(12) 0.37225(15) 0.0252(3) Uani d . . . 1 . .
C C1 -0.1670(15) 0.5695(13) 0.0385(14) 0.025(3) Uani d . . . 1 . .
H H1 -0.19522 0.621578 -0.025787 0.03 Uiso calc U . R 1 . .
C C2 -0.2466(15) 0.4883(13) 0.0664(16) 0.029(3) Uani d . . . 1 . .
H H2 -0.34234 0.472507 0.025466 0.034 Uiso calc U . R 1 . .
C C3 -0.0338(14) 0.4779(13) 0.1985(13) 0.024(3) Uani d . . . 1 . .
C C4 0.0849(15) 0.4418(13) 0.3023(15) 0.026(3) Uani d . . . 1 . .
H H4A 0.152961 0.397618 0.275185 0.031 Uiso calc U . R 1 . .
H H4B 0.049746 0.391298 0.35332 0.031 Uiso calc U . R 1 . .
C C5 0.1583(15) 0.5455(13) 0.3737(16) 0.029(4) Uani d . . . 1 . .
H H5A 0.190616 0.597963 0.322505 0.035 Uiso calc U . R 1 . .
H H5B 0.092309 0.587771 0.404942 0.035 Uiso calc U . R 1 . .
N N1 -0.0339(12) 0.5613(11) 0.1241(12) 0.026(3) Uani d . . . 1 . .
N N2 -0.1634(12) 0.4329(10) 0.1648(13) 0.026(3) Uani d . . . 1 . .
H H2A -0.190742 0.376143 0.200708 0.031 Uiso calc U . R 1 . .
N N3 0.2807(12) 0.5045(11) 0.4736(13) 0.028(3) Uani d . . . 1 . .
H H3A 0.250182 0.45679 0.520526 0.042 Uiso calc U . R 1 . .
H H3B 0.32524 0.565535 0.516767 0.042 Uiso calc U . R 1 . .
H H3C 0.341192 0.466259 0.444228 0.042 Uiso calc U . R 1 . .
Pb Pb1 0.48299(5) 0.21477(4) 0.26492(5) 0.02178(13) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Pb1 . 2.9312(14) ?
Br2 Pb1 . 2.9446(15) ?
Br2 Pb1 2_655 3.0515(15) ?
Br3 Pb1 . 2.8684(17) ?
Br3 Pb1 4_565 3.1748(17) ?
Br4 Pb1 . 3.0566(15) ?
C1 C2 . 1.35(2) ?
C1 N1 . 1.407(18) ?
C1 H1 . 0.95 ?
C2 N2 . 1.37(2) ?
C2 H2 . 0.95 ?
C3 N1 . 1.317(19) ?
C3 N2 . 1.344(16) ?
C3 C4 . 1.48(2) ?
C4 C5 . 1.53(2) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 N3 . 1.495(19) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
N2 H2A . 0.88 ?
N3 H3A . 0.91 ?
N3 H3B . 0.91 ?
N3 H3C . 0.91 ?

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_3
_geom_angle
_geom_angle_publ_flag
Pb1 Br2 Pb1 . 2_655 156.39(6) ?
Pb1 Br3 Pb1 . 4_565 170.35(5) ?
C2 C1 N1 . . 106.1(14) ?
C2 C1 H1 . . 127.0 ?
N1 C1 H1 . . 127.0 ?
C1 C2 N2 . . 107.1(13) ?
C1 C2 H2 . . 126.5 ?
N2 C2 H2 . . 126.5 ?
N1 C3 N2 . . 107.1(13) ?
N1 C3 C4 . . 127.0(12) ?
N2 C3 C4 . . 125.9(13) ?
C3 C4 C5 . . 111.0(12) ?
C3 C4 H4A . . 109.4 ?
C5 C4 H4A . . 109.4 ?
C3 C4 H4B . . 109.4 ?
C5 C4 H4B . . 109.4 ?
H4A C4 H4B . . 108.0 ?
N3 C5 C4 . . 108.7(12) ?
N3 C5 H5A . . 110.0 ?
C4 C5 H5A . . 110.0 ?
N3 C5 H5B . . 110.0 ?
C4 C5 H5B . . 110.0 ?
H5A C5 H5B . . 108.3 ?
C3 N1 C1 . . 109.6(12) ?
C3 N2 C2 . . 110.1(13) ?
C3 N2 H2A . . 125.0 ?
C2 N2 H2A . . 125.0 ?
C5 N3 H3A . . 109.5 ?
C5 N3 H3B . . 109.5 ?
H3A N3 H3B . . 109.5 ?
C5 N3 H3C . . 109.5 ?
H3A N3 H3C . . 109.5 ?
H3B N3 H3C . . 109.5 ?
Br3 Pb1 Br1 . . 87.98(5) ?
Br3 Pb1 Br2 . . 86.29(5) ?
Br1 Pb1 Br2 . . 92.21(4) ?
Br3 Pb1 Br2 . 2_645 84.44(5) ?
Br1 Pb1 Br2 . 2_645 92.70(4) ?
Br2 Pb1 Br2 . 2_645 169.35(2) ?
Br3 Pb1 Br4 . . 89.77(4) ?
Br1 Pb1 Br4 . . 177.74(5) ?
Br2 Pb1 Br4 . . 87.43(4) ?
Br2 Pb1 Br4 2_645 . 87.30(4) ?
Br3 Pb1 Br3 . 4_566 162.28(3) ?
Br1 Pb1 Br3 . 4_566 103.00(5) ?
Br2 Pb1 Br3 . 4_566 79.50(4) ?
Br2 Pb1 Br3 2_645 4_566 108.53(4) ?
Br4 Pb1 Br3 . 4_566 79.13(4) ?

####################################################################### 
# 
# 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_je437m
_database_code_depnum_ccdc_archive 'CCDC 1915483'
loop_
_audit_author_name
_audit_author_address
'Li Yongxin'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-05-12 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H5 Br4 N3 Pb'
_chemical_formula_iupac          ?
_chemical_formula_weight         633.95

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.5249(7)
_cell_length_b                   11.4885(7)
_cell_length_c                   11.9069(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.985(2)
_cell_angle_gamma                90
_cell_volume                     1353.03(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3107
_cell_measurement_theta_min      3.5179
_cell_measurement_theta_max      32.4793
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    3.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112

_exptl_absorpt_coefficient_mu    24.248
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_T_max  0.64

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            15540
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             3944
_reflns_number_gt                2902
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1018
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_number_reflns         3944
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+3.1350P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.091
_refine_diff_density_min         -1.623
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2017)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb Pb1 0.48283(3) 0.77613(3) 0.76022(3) 0.02111(9) Uani d . . . 1 . .
Br Br3 0.43261(9) 0.52679(8) 0.76161(8) 0.0257(2) Uani d . . . 1 . .
Br Br4 0.77340(9) 0.72666(8) 0.86538(8) 0.0255(2) Uani d . . . 1 . .
Br Br1 0.18283(9) 0.81153(8) 0.63628(8) 0.0266(2) Uani d . . . 1 . .
Br Br2 0.49857(10) 0.74327(9) 0.52363(8) 0.0284(2) Uani d . . . 1 . .
N N3 0.2733(8) 0.4952(7) 0.9681(7) 0.0268(17) Uani d . . . 1 . .
H H3A 0.332018 0.530269 0.937741 0.04 Uiso calc U . R 1 . .
H H3B 0.314903 0.433857 1.014548 0.04 Uiso calc U . R 1 . .
H H3C 0.24631 0.547202 1.01304 0.04 Uiso calc U . R 1 . .
N N2 -0.1709(8) 0.5604(7) 0.6597(7) 0.0279(17) Uani d . . . 1 . .
H H2 -0.196603 0.61647 0.697501 0.033 Uiso calc U . R 1 . .
C C4 0.0721(9) 0.5565(9) 0.7993(8) 0.027(2) Uani d . . . 1 . .
H H4A 0.035339 0.601554 0.852215 0.032 Uiso calc U . R 1 . .
H H4B 0.132503 0.608306 0.773989 0.032 Uiso calc U . R 1 . .
N N1 -0.1788(8) 0.4272(8) 0.5325(7) 0.0327(19) Uani d . . . 1 . .
H H1 -0.209584 0.380287 0.470715 0.039 Uiso calc U . R 1 . .
C C3 -0.0416(10) 0.5159(9) 0.6918(9) 0.030(2) Uani d . . . 1 . .
C C5 0.1523(9) 0.4526(8) 0.8675(8) 0.0235(19) Uani d . . . 1 . .
H H5A 0.094389 0.404726 0.899669 0.028 Uiso calc U . R 1 . .
H H5B 0.182024 0.403404 0.812779 0.028 Uiso calc U . R 1 . .
C C2 -0.0489(9) 0.4300(9) 0.6117(8) 0.027(2) Uani d . . . 1 . .
H H2A 0.023027 0.380549 0.610743 0.033 Uiso calc U . R 1 . .
C C1 -0.2495(10) 0.5064(9) 0.5644(10) 0.032(2) Uani d . . . 1 . .
H H1A -0.342799 0.522101 0.524713 0.039 Uiso calc U . R 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb1 Br2 . 2.9026(10) ?
Pb1 Br3 . 2.9140(10) ?
Pb1 Br4 . 2.9371(9) ?
Pb1 Br1 . 3.0212(10) ?
Pb1 Br3 2_656 3.0513(10) ?
Pb1 Br2 4_576 3.0917(10) ?
N3 C5 . 1.501(11) ?
N3 H3A . 0.91 ?
N3 H3B . 0.91 ?
N3 H3C . 0.91 ?
N2 C1 . 1.310(12) ?
N2 C3 . 1.380(12) ?
N2 H2 . 0.88 ?
C4 C3 . 1.497(13) ?
C4 C5 . 1.527(13) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
N1 C1 . 1.310(13) ?
N1 C2 . 1.371(11) ?
N1 H1 . 0.88 ?
C3 C2 . 1.356(13) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C2 H2A . 0.95 ?
C1 H1A . 0.95 ?

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_3
_geom_angle
_geom_angle_publ_flag
Br2 Pb1 Br3 . . 87.04(3) ?
Br2 Pb1 Br4 . . 89.55(3) ?
Br3 Pb1 Br4 . . 88.38(3) ?
Br2 Pb1 Br1 . . 86.57(3) ?
Br3 Pb1 Br1 . . 88.50(3) ?
Br4 Pb1 Br1 . . 175.14(3) ?
Br2 Pb1 Br3 . 2_656 85.70(3) ?
Br3 Pb1 Br3 . 2_656 170.747(16) ?
Br4 Pb1 Br3 . 2_656 85.84(3) ?
Br1 Pb1 Br3 . 2_656 96.77(3) ?
Br2 Pb1 Br2 . 4_576 166.94(2) ?
Br3 Pb1 Br2 . 4_576 82.55(3) ?
Br4 Pb1 Br2 . 4_576 82.33(3) ?
Br1 Pb1 Br2 . 4_576 100.95(3) ?
Br3 Pb1 Br2 2_656 4_576 103.79(3) ?
Pb1 Br3 Pb1 . 2_646 150.29(4) ?
Pb1 Br2 Pb1 . 4_575 173.17(4) ?
C5 N3 H3A . . 109.5 ?
C5 N3 H3B . . 109.5 ?
H3A N3 H3B . . 109.5 ?
C5 N3 H3C . . 109.5 ?
H3A N3 H3C . . 109.5 ?
H3B N3 H3C . . 109.5 ?
C1 N2 C3 . . 109.6(9) ?
C1 N2 H2 . . 125.2 ?
C3 N2 H2 . . 125.2 ?
C3 C4 C5 . . 110.2(8) ?
C3 C4 H4A . . 109.6 ?
C5 C4 H4A . . 109.6 ?
C3 C4 H4B . . 109.6 ?
C5 C4 H4B . . 109.6 ?
H4A C4 H4B . . 108.1 ?
C1 N1 C2 . . 108.4(9) ?
C1 N1 H1 . . 125.8 ?
C2 N1 H1 . . 125.8 ?
C2 C3 N2 . . 105.1(8) ?
C2 C3 C4 . . 131.7(9) ?
N2 C3 C4 . . 123.0(9) ?
N3 C5 C4 . . 109.5(7) ?
N3 C5 H5A . . 109.8 ?
C4 C5 H5A . . 109.8 ?
N3 C5 H5B . . 109.8 ?
C4 C5 H5B . . 109.8 ?
H5A C5 H5B . . 108.2 ?
C3 C2 N1 . . 107.7(8) ?
C3 C2 H2A . . 126.1 ?
N1 C2 H2A . . 126.1 ?
N2 C1 N1 . . 109.1(9) ?
N2 C1 H1A . . 125.5 ?
N1 C1 H1A . . 125.5 ?

####################################################################### 
# 
# 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_je400m
_database_code_depnum_ccdc_archive 'CCDC 1915485'
loop_
_audit_author_name
_audit_author_address
'Li Yongxin'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-05-12 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H12 Br4 N2 Pb'
_chemical_formula_iupac          ?
_chemical_formula_weight         651.02

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.8270(7)
_cell_length_b                   8.3941(3)
_cell_length_c                   19.8920(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2809.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3369
_cell_measurement_theta_min      2.3787
_cell_measurement_theta_max      32.7520
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    3.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320

_exptl_absorpt_coefficient_mu    23.355
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_T_max  0.65

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            18962
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             3065
_reflns_number_gt                2253
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1089
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      0.994
_refine_ls_number_reflns         3065
_refine_ls_number_parameters     211
_refine_ls_number_restraints     411
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+42.7986P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.133
_refine_diff_density_min         -1.832
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.39445(8) 0.8932(2) 0.41056(7) 0.0581(4) Uani d . . . 1.0 . .
Br Br2 0.24253(7) 0.66336(13) 0.27689(7) 0.0425(3) Uani d . . . 1.0 . .
Br Br3 0.34213(9) 0.8467(2) 0.11483(7) 0.0590(4) Uani d . . . 1.0 . .
Br Br4 0.49861(7) 0.64636(14) 0.25013(7) 0.0460(3) Uani d . . . 1.0 . .
C C1 0.1270(13) 0.577(2) 0.5930(10) 0.047(3) Uani d U P D 0.597(11) A 1
H H1A 0.077371 0.520679 0.580532 0.056 Uiso calc U P R 0.597(11) A 1
H H1B 0.169161 0.54336 0.561236 0.056 Uiso calc U P R 0.597(11) A 1
C C2 0.1145(12) 0.7550(19) 0.5876(9) 0.044(3) Uani d U P D 0.597(11) A 1
H H2A 0.063262 0.783713 0.608911 0.053 Uiso calc U P R 0.597(11) A 1
H H2B 0.157419 0.810847 0.612161 0.053 Uiso calc U P R 0.597(11) A 1
C C3 0.1141(11) 0.8080(12) 0.5159(8) 0.044(2) Uani d U P D 0.597(11) A 1
C C4 0.0461(11) 0.8293(17) 0.4785(9) 0.046(3) Uani d U P D 0.597(11) A 1
H H4 -0.004061 0.809838 0.498711 0.055 Uiso calc U P R 0.597(11) A 1
C C5 0.0490(13) 0.876(2) 0.4147(9) 0.048(3) Uani d U P D 0.597(11) A 1
H H5 0.000917 0.889531 0.3903 0.058 Uiso calc U P R 0.597(11) A 1
C C6 0.1200(14) 0.9066(19) 0.3834(10) 0.053(3) Uani d U P D 0.597(11) A 1
H H6 0.121273 0.940777 0.337931 0.064 Uiso calc U P R 0.597(11) A 1
C C7 0.1863(11) 0.8382(17) 0.4839(9) 0.047(3) Uani d U P D 0.597(11) A 1
H H7 0.234739 0.824828 0.507793 0.057 Uiso calc U P R 0.597(11) A 1
N N1 0.1490(17) 0.535(2) 0.6589(9) 0.056(5) Uani d U P D 0.597(11) A 1
H H1C 0.191036 0.595036 0.672117 0.084 Uiso calc U P R 0.597(11) A 1
H H1D 0.162767 0.429783 0.66003 0.084 Uiso calc U P R 0.597(11) A 1
H H1E 0.107282 0.551617 0.687135 0.084 Uiso calc U P R 0.597(11) A 1
N N2 0.1880(12) 0.8870(19) 0.4183(9) 0.051(3) Uani d U P D 0.597(11) A 1
H H2 0.233885 0.905747 0.398703 0.062 Uiso calc U P R 0.597(11) A 1
C C1A 0.126(2) 0.692(3) 0.6205(12) 0.045(3) Uani d U P D 0.403(11) A 2
H H1A1 0.166016 0.778034 0.622108 0.054 Uiso calc U P R 0.403(11) A 2
H H1A2 0.072646 0.742113 0.625553 0.054 Uiso calc U P R 0.403(11) A 2
C C2A 0.1301(18) 0.609(3) 0.5531(11) 0.045(3) Uani d U P D 0.403(11) A 2
H H2A1 0.181595 0.552694 0.548826 0.053 Uiso calc U P R 0.403(11) A 2
H H2A2 0.086938 0.529424 0.549425 0.053 Uiso calc U P R 0.403(11) A 2
C C3A 0.1222(14) 0.7305(19) 0.4981(8) 0.044(3) Uani d U P D 0.403(11) A 2
C C4A 0.0507(14) 0.773(3) 0.4696(11) 0.047(3) Uani d U P D 0.403(11) A 2
H H4A 0.003276 0.724173 0.485102 0.056 Uiso calc U P R 0.403(11) A 2
C C5A 0.0465(16) 0.881(3) 0.4209(11) 0.049(3) Uani d U P D 0.403(11) A 2
H H5A -0.003742 0.908029 0.402278 0.058 Uiso calc U P R 0.403(11) A 2
C C6A 0.113(2) 0.955(3) 0.3973(11) 0.050(3) Uani d U P D 0.403(11) A 2
H H6A 0.109899 1.032749 0.362575 0.06 Uiso calc U P R 0.403(11) A 2
C C7A 0.1905(13) 0.805(3) 0.4740(11) 0.047(3) Uani d U P D 0.403(11) A 2
H H7A 0.241043 0.778977 0.492169 0.056 Uiso calc U P R 0.403(11) A 2
N N1A 0.139(2) 0.586(3) 0.6740(10) 0.046(5) Uani d U P D 0.403(11) A 2
H H1A3 0.118359 0.488771 0.663289 0.069 Uiso calc U P R 0.403(11) A 2
H H1A4 0.114073 0.623458 0.711636 0.069 Uiso calc U P R 0.403(11) A 2
H H1A5 0.191684 0.577108 0.681836 0.069 Uiso calc U P R 0.403(11) A 2
N N2A 0.1845(16) 0.917(3) 0.4240(11) 0.050(3) Uani d U P D 0.403(11) A 2
H H2A3 0.227734 0.963535 0.408955 0.06 Uiso calc U P R 0.403(11) A 2
Pb Pb1 0.37512(2) 0.89950(5) 0.26528(2) 0.02967(14) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Pb1 . 2.9086(14) ?
Br2 Pb1 8_655 2.9796(11) ?
Br2 Pb1 . 2.9934(11) ?
Br3 Pb1 . 3.0760(14) ?
Br4 Pb1 3_645 2.9837(12) ?
Br4 Pb1 . 2.9872(12) ?
C1 N1 . 1.41(2) ?
C1 C2 . 1.51(2) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 C3 . 1.50(2) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.38(2) ?
C3 C7 . 1.40(2) ?
C4 C5 . 1.33(2) ?
C4 H4 . 0.95 ?
C5 C6 . 1.37(2) ?
C5 H5 . 0.95 ?
C6 N2 . 1.35(2) ?
C6 H6 . 0.95 ?
C7 N2 . 1.366(18) ?
C7 H7 . 0.95 ?
N1 H1C . 0.91 ?
N1 H1D . 0.91 ?
N1 H1E . 0.91 ?
N2 H2 . 0.88 ?
C1A N1A . 1.41(2) ?
C1A C2A . 1.51(2) ?
C1A H1A1 . 0.99 ?
C1A H1A2 . 0.99 ?
C2A C3A . 1.50(2) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.38(2) ?
C3A C7A . 1.39(2) ?
C4A C5A . 1.33(2) ?
C4A H4A . 0.95 ?
C5A C6A . 1.37(2) ?
C5A H5A . 0.95 ?
C6A N2A . 1.35(2) ?
C6A H6A . 0.95 ?
C7A N2A . 1.368(19) ?
C7A H7A . 0.95 ?
N1A H1A3 . 0.91 ?
N1A H1A4 . 0.91 ?
N1A H1A5 . 0.91 ?
N2A H2A3 . 0.88 ?

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_3
_geom_angle
_geom_angle_publ_flag
Pb1 Br2 Pb1 8_655 . 168.95(5) ?
Pb1 Br4 Pb1 3_645 . 178.64(5) ?
N1 C1 C2 . . 110.5(15) ?
N1 C1 H1A . . 109.6 ?
C2 C1 H1A . . 109.6 ?
N1 C1 H1B . . 109.6 ?
C2 C1 H1B . . 109.6 ?
H1A C1 H1B . . 108.1 ?
C3 C2 C1 . . 111.2(10) ?
C3 C2 H2A . . 109.4 ?
C1 C2 H2A . . 109.4 ?
C3 C2 H2B . . 109.4 ?
C1 C2 H2B . . 109.4 ?
H2A C2 H2B . . 108.0 ?
C4 C3 C7 . . 116.9(15) ?
C4 C3 C2 . . 123.9(16) ?
C7 C3 C2 . . 119.1(16) ?
C5 C4 C3 . . 121.6(15) ?
C5 C4 H4 . . 119.2 ?
C3 C4 H4 . . 119.2 ?
C4 C5 C6 . . 121.3(16) ?
C4 C5 H5 . . 119.4 ?
C6 C5 H5 . . 119.4 ?
N2 C6 C5 . . 118.9(16) ?
N2 C6 H6 . . 120.5 ?
C5 C6 H6 . . 120.5 ?
N2 C7 C3 . . 120.5(15) ?
N2 C7 H7 . . 119.7 ?
C3 C7 H7 . . 119.7 ?
C1 N1 H1C . . 109.5 ?
C1 N1 H1D . . 109.5 ?
H1C N1 H1D . . 109.5 ?
C1 N1 H1E . . 109.5 ?
H1C N1 H1E . . 109.5 ?
H1D N1 H1E . . 109.5 ?
C6 N2 C7 . . 120.7(14) ?
C6 N2 H2 . . 119.6 ?
C7 N2 H2 . . 119.6 ?
N1A C1A C2A . . 111.7(17) ?
N1A C1A H1A1 . . 109.3 ?
C2A C1A H1A1 . . 109.3 ?
N1A C1A H1A2 . . 109.3 ?
C2A C1A H1A2 . . 109.3 ?
H1A1 C1A H1A2 . . 107.9 ?
C3A C2A C1A . . 109.1(12) ?
C3A C2A H2A1 . . 109.9 ?
C1A C2A H2A1 . . 109.9 ?
C3A C2A H2A2 . . 109.9 ?
C1A C2A H2A2 . . 109.9 ?
H2A1 C2A H2A2 . . 108.3 ?
C4A C3A C7A . . 117.4(16) ?
C4A C3A C2A . . 123.7(17) ?
C7A C3A C2A . . 118.9(17) ?
C5A C4A C3A . . 121.6(17) ?
C5A C4A H4A . . 119.2 ?
C3A C4A H4A . . 119.2 ?
C4A C5A C6A . . 121.0(17) ?
C4A C5A H5A . . 119.5 ?
C6A C5A H5A . . 119.5 ?
N2A C6A C5A . . 119.0(17) ?
N2A C6A H6A . . 120.5 ?
C5A C6A H6A . . 120.5 ?
N2A C7A C3A . . 119.8(16) ?
N2A C7A H7A . . 120.1 ?
C3A C7A H7A . . 120.1 ?
C1A N1A H1A3 . . 109.5 ?
C1A N1A H1A4 . . 109.5 ?
H1A3 N1A H1A4 . . 109.5 ?
C1A N1A H1A5 . . 109.5 ?
H1A3 N1A H1A5 . . 109.5 ?
H1A4 N1A H1A5 . . 109.5 ?
C6A N2A C7A . . 121.1(15) ?
C6A N2A H2A3 . . 119.4 ?
C7A N2A H2A3 . . 119.4 ?
Br1 Pb1 Br2 . 8_665 90.61(4) ?
Br1 Pb1 Br4 . 3_655 92.01(4) ?
Br2 Pb1 Br4 8_665 3_655 87.99(4) ?
Br1 Pb1 Br4 . . 90.55(4) ?
Br2 Pb1 Br4 8_665 . 177.11(4) ?
Br4 Pb1 Br4 3_655 . 89.329(11) ?
Br1 Pb1 Br2 . . 89.70(4) ?
Br2 Pb1 Br2 8_665 . 89.486(12) ?
Br4 Pb1 Br2 3_655 . 176.97(4) ?
Br4 Pb1 Br2 . . 93.16(4) ?
Br1 Pb1 Br3 . . 169.83(5) ?
Br2 Pb1 Br3 8_665 . 93.59(4) ?
Br4 Pb1 Br3 3_655 . 97.39(4) ?
Br4 Pb1 Br3 . . 85.70(4) ?
Br2 Pb1 Br3 . . 81.09(4) ?

####################################################################### 
# 
# 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_je420m
_database_code_depnum_ccdc_archive 'CCDC 1915486'
loop_
_audit_author_name
_audit_author_address
'Li Yongxin'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-05-12 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H12 Br4 N2 Pb'
_chemical_formula_iupac          ?
_chemical_formula_weight         651.02

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.9837(2)
_cell_length_b                   11.8526(4)
_cell_length_c                   19.4795(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.9990(14)
_cell_angle_gamma                90
_cell_volume                     1378.17(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6043
_cell_measurement_theta_min      3.4377
_cell_measurement_theta_max      37.7248
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    3.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160

_exptl_absorpt_coefficient_mu    23.808
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_T_max  0.45

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            24583
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         34.00
_diffrn_reflns_theta_full        34.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             5625
_reflns_number_gt                4466
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0637
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_number_reflns         5625
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.289
_refine_diff_density_min         -2.076
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2017)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 1.26131(7) 0.43491(4) 0.24607(2) 0.01650(9) Uani d . . . 1 . .
Br Br2 0.88356(7) 0.40189(4) 0.40119(2) 0.01116(9) Uani d . . . 1 . .
Br Br3 0.77178(8) 0.68103(4) 0.27714(2) 0.01567(9) Uani d . . . 1 . .
Br Br4 0.69220(7) 0.49438(4) 0.10304(2) 0.01304(9) Uani d . . . 1 . .
C C1 0.3152(8) 0.8071(4) 0.4611(2) 0.0126(8) Uani d . . . 1 . .
H H1 0.27785 0.881408 0.474535 0.015 Uiso calc U . R 1 . .
C C2 0.1715(8) 0.7470(4) 0.4168(2) 0.0146(9) Uani d . . . 1 . .
H H2 0.034504 0.779945 0.399186 0.018 Uiso calc U . R 1 . .
C C3 0.4178(8) 0.5932(4) 0.4201(2) 0.0154(9) Uani d . . . 1 . .
H H3 0.451758 0.519312 0.405041 0.018 Uiso calc U . R 1 . .
C C4 0.5655(7) 0.6497(4) 0.4637(2) 0.0134(9) Uani d . . . 1 . .
H H4 0.703353 0.615125 0.478994 0.016 Uiso calc U . R 1 . .
C C5 0.5167(7) 0.7579(4) 0.4862(2) 0.0102(8) Uani d . . . 1 . .
C C6 0.6718(7) 0.8175(4) 0.5388(2) 0.0130(8) Uani d . . . 1 . .
H H6A 0.829393 0.802144 0.529427 0.016 Uiso calc U . R 1 . .
H H6B 0.646659 0.899928 0.535746 0.016 Uiso calc U . R 1 . .
C C7 0.6285(7) 0.7766(4) 0.6099(2) 0.0110(8) Uani d . . . 1 . .
H H7A 0.484556 0.807804 0.623429 0.013 Uiso calc U . R 1 . .
H H7B 0.616674 0.693299 0.609655 0.013 Uiso calc U . R 1 . .
N N1 0.2242(6) 0.6424(4) 0.3984(2) 0.0172(8) Uani d . . . 1 . .
H H1A 0.128148 0.6044 0.371064 0.021 Uiso calc U . R 1 . .
N N2 0.8130(7) 0.8122(3) 0.6607(2) 0.0167(8) Uani d . . . 1 . .
H H2A 0.943454 0.779318 0.650005 0.025 Uiso calc U . R 1 . .
H H2B 0.780117 0.790471 0.703676 0.025 Uiso calc U . R 1 . .
H H2C 0.827829 0.888589 0.659514 0.025 Uiso calc U . R 1 . .
Pb Pb1 0.76355(2) 0.43652(2) 0.24670(2) 0.00727(4) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Pb1 . 2.9794(4) ?
Br1 Pb1 1_655 3.0045(4) ?
Br2 Pb1 . 3.0723(5) ?
Br3 Pb1 . 2.9579(5) ?
Br3 Pb1 2_655 3.0687(5) ?
Br4 Pb1 . 2.8841(5) ?
C1 C2 . 1.375(6) ?
C1 C5 . 1.397(6) ?
C1 H1 . 0.95 ?
C2 N1 . 1.334(6) ?
C2 H2 . 0.95 ?
C3 N1 . 1.339(6) ?
C3 C4 . 1.359(6) ?
C3 H3 . 0.95 ?
C4 C5 . 1.393(6) ?
C4 H4 . 0.95 ?
C5 C6 . 1.509(6) ?
C6 C7 . 1.506(6) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 N2 . 1.492(5) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
N1 H1A . 0.88 ?
N2 H2A . 0.91 ?
N2 H2B . 0.91 ?
N2 H2C . 0.91 ?

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_3
_geom_angle
_geom_angle_publ_flag
Pb1 Br1 Pb1 . 1_655 179.13(2) ?
Pb1 Br3 Pb1 . 2_655 159.475(17) ?
C2 C1 C5 . . 119.4(4) ?
C2 C1 H1 . . 120.3 ?
C5 C1 H1 . . 120.3 ?
N1 C2 C1 . . 120.1(4) ?
N1 C2 H2 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
N1 C3 C4 . . 119.5(4) ?
N1 C3 H3 . . 120.2 ?
C4 C3 H3 . . 120.2 ?
C3 C4 C5 . . 120.6(4) ?
C3 C4 H4 . . 119.7 ?
C5 C4 H4 . . 119.7 ?
C4 C5 C1 . . 118.0(4) ?
C4 C5 C6 . . 120.8(4) ?
C1 C5 C6 . . 121.2(4) ?
C7 C6 C5 . . 109.7(4) ?
C7 C6 H6A . . 109.7 ?
C5 C6 H6A . . 109.7 ?
C7 C6 H6B . . 109.7 ?
C5 C6 H6B . . 109.7 ?
H6A C6 H6B . . 108.2 ?
N2 C7 C6 . . 110.7(4) ?
N2 C7 H7A . . 109.5 ?
C6 C7 H7A . . 109.5 ?
N2 C7 H7B . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 108.1 ?
C2 N1 C3 . . 122.4(4) ?
C2 N1 H1A . . 118.8 ?
C3 N1 H1A . . 118.8 ?
C7 N2 H2A . . 109.5 ?
C7 N2 H2B . . 109.5 ?
H2A N2 H2B . . 109.5 ?
C7 N2 H2C . . 109.5 ?
H2A N2 H2C . . 109.5 ?
H2B N2 H2C . . 109.5 ?
Br4 Pb1 Br3 . . 87.752(14) ?
Br4 Pb1 Br1 . . 94.466(13) ?
Br3 Pb1 Br1 . . 90.254(15) ?
Br4 Pb1 Br1 . 1_455 85.247(13) ?
Br3 Pb1 Br1 . 1_455 90.554(14) ?
Br1 Pb1 Br1 . 1_455 179.13(2) ?
Br4 Pb1 Br3 . 2_645 94.807(14) ?
Br3 Pb1 Br3 . 2_645 175.732(6) ?
Br1 Pb1 Br3 . 2_645 92.946(14) ?
Br1 Pb1 Br3 1_455 2_645 86.262(14) ?
Br4 Pb1 Br2 . . 172.269(14) ?
Br3 Pb1 Br2 . . 86.276(13) ?
Br1 Pb1 Br2 . . 80.666(12) ?
Br1 Pb1 Br2 1_455 . 99.706(12) ?
Br3 Pb1 Br2 2_645 . 91.455(13) ?

