# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_4appbbr2_1_a_pl
_database_code_depnum_ccdc_archive 'CCDC 1948516'
loop_
_audit_author_name
_audit_author_address
'Mi-Hee Jung'
;Department of Nanotechnology and Advanced Materials Engineering, Sejong University
South Korea
;
_audit_update_record             
;
2019-08-21 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H10 Br4 N2 Pb'
_chemical_formula_weight         636.99

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 -0.2192 2.4085 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.1439 9.9644 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.390(3)
_cell_length_b                   13.824(3)
_cell_length_c                   7.9270(16)
_cell_angle_alpha                90
_cell_angle_beta                 105.47(3)
_cell_angle_gamma                90
_cell_volume                     1308.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12884
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.233
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    24.060
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10730
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.680
_diffrn_reflns_theta_max         33.482
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             4329
_reflns_number_gt                4132
_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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.2000P)²] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4329
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_ref         0.2819
_refine_ls_wR_factor_gt          0.2789
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_restrained_S_all      1.293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.26960(2) 0.17135(2) 0.11634(3) 0.0280(2) Uani 1 1 d . . . . .
Br1 Br 0.12809(6) 0.15485(6) 0.37434(10) 0.0333(3) Uani 1 1 d . . . . .
Br2 Br 0.12125(7) 0.04417(6) -0.13915(10) 0.0407(3) Uani 1 1 d . . . . .
Br3 Br 0.38373(6) -0.00091(5) 0.26709(12) 0.0374(3) Uani 1 1 d . . . . .
Br4 Br 0.43755(6) 0.29254(6) 0.40934(10) 0.0363(3) Uani 1 1 d . . . . .
C1 C 0.9191(6) 0.1955(6) 0.5784(12) 0.0369(14) Uani 1 1 d . . . . .
H1 H 0.984859 0.176998 0.659807 0.044 Uiso 1 1 calc R U . . .
C2 C 0.8437(5) 0.1257(5) 0.4990(10) 0.0337(12) Uani 1 1 d . . . . .
H2 H 0.858752 0.060566 0.524294 0.040 Uiso 1 1 calc R U . . .
C3 C 0.7443(6) 0.1539(6) 0.3800(9) 0.0280(11) Uani 1 1 d . . . . .
C4 C 0.7254(6) 0.2538(5) 0.3432(10) 0.0330(11) Uani 1 1 d . . . . .
H4 H 0.660099 0.275164 0.264216 0.040 Uiso 1 1 calc R U . . .
C5 C 0.8079(7) 0.3191(5) 0.4292(13) 0.0367(15) Uani 1 1 d . . . . .
H5 H 0.797317 0.384983 0.406788 0.044 Uiso 1 1 calc R U . . .
C6 C 0.6543(6) 0.0881(6) 0.2837(11) 0.0439(17) Uani 1 1 d . . . . .
H6A H 0.583382 0.110415 0.299464 0.053 Uiso 1 1 calc R U . . .
H6AB H 0.649711 0.091810 0.159817 0.053 Uiso 1 1 calc R U . . .
N1 N 0.9006(6) 0.2889(5) 0.5418(10) 0.0384(13) Uani 1 1 d . . . . .
H1A H 0.950094 0.330630 0.592661 0.046 Uiso 1 1 calc R U . . .
N2 N 0.6707(6) -0.0144(5) 0.3400(12) 0.0417(14) Uani 1 1 d . . . . .
H2A H 0.614047 -0.049764 0.277378 0.062 Uiso 1 1 calc R U . . .
H2B H 0.734684 -0.036052 0.323321 0.062 Uiso 1 1 calc R U . . .
H2C H 0.673125 -0.018785 0.452926 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br3 2.8630(9) . ?
Pb1 Br2 2.9301(11) . ?
Pb1 Br4 3.0156(10) 4_565 ?
Pb1 Br1 3.0368(11) . ?
Pb1 Br4 3.1549(12) . ?
C1 N1 1.330(11) . ?
C1 C2 1.375(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.392(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.418(11) . ?
C3 C6 1.483(10) . ?
C4 C5 1.398(11) . ?
C4 H4 0.9300 . ?
C5 N1 1.320(11) . ?
C5 H5 0.9300 . ?
C6 N2 1.482(11) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
N1 H1A 0.8600 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3 Pb1 Br2 86.47(3) . . ?
Br3 Pb1 Br4 91.67(3) . 4_565 ?
Br2 Pb1 Br4 96.89(3) . 4_565 ?
Br3 Pb1 Br1 88.05(3) . . ?
Br2 Pb1 Br1 92.98(3) . . ?
Br4 Pb1 Br1 170.09(2) 4_565 . ?
Br3 Pb1 Br4 88.80(3) . . ?
Br2 Pb1 Br4 175.19(2) . . ?
Br4 Pb1 Br4 84.11(2) 4_565 . ?
Br1 Pb1 Br4 85.99(3) . . ?
Pb1 Br4 Pb1 94.19(3) 4_566 . ?
N1 C1 C2 121.7(7) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 119.0(7) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 118.7(6) . . ?
C2 C3 C6 125.8(7) . . ?
C4 C3 C6 115.5(7) . . ?
C5 C4 C3 118.1(6) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 121.1(7) . . ?
N1 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N2 C6 C3 114.0(7) . . ?
N2 C6 H6A 108.7 . . ?
C3 C6 H6A 108.7 . . ?
N2 C6 H6AB 108.7 . . ?
C3 C6 H6AB 108.7 . . ?
H6A C6 H6AB 107.6 . . ?
C5 N1 C1 121.6(7) . . ?
C5 N1 H1A 119.2 . . ?
C1 N1 H1A 119.2 . . ?
C6 N2 H2A 109.5 . . ?
C6 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C6 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.4(12) . . . . ?
C1 C2 C3 C4 0.9(11) . . . . ?
C1 C2 C3 C6 -179.8(8) . . . . ?
C2 C3 C4 C5 -0.2(11) . . . . ?
C6 C3 C4 C5 -179.5(7) . . . . ?
C3 C4 C5 N1 -0.2(13) . . . . ?
C2 C3 C6 N2 7.3(12) . . . . ?
C4 C3 C6 N2 -173.4(7) . . . . ?
C4 C5 N1 C1 -0.2(14) . . . . ?
C2 C1 N1 C5 1.0(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A Br3 0.89 2.91 3.451(7) 120.6 . yes
N2 H2A Br4 0.89 2.62 3.379(7) 144.2 2_645 yes
N2 H2B Br1 0.89 3.03 3.479(8) 113.6 3_656 yes
N2 H2B Br2 0.89 2.59 3.397(9) 150.8 3_655 yes
N2 H2C Br3 0.89 2.52 3.365(9) 159.7 3_656 yes

_refine_diff_density_max         7.025
_refine_diff_density_min         -9.939
_refine_diff_density_rms         0.610

####################################################################### 
# 
# 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_4appbcl2_1_a_pl
_database_code_depnum_ccdc_archive 'CCDC 1948517'
loop_
_audit_author_name
_audit_author_address
'Mi-Hee Jung'
;Department of Nanotechnology and Advanced Materials Engineering, Sejong University
South Korea
;
_audit_update_record             
;
2019-08-21 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H10 Cl4 N2 Pb'
_chemical_formula_weight         459.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1472 0.1563 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.1439 9.9644 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   13.428(3)
_cell_length_b                   7.6610(15)
_cell_length_c                   23.338(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2400.8(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24330
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.541
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    14.232
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19044
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.719
_diffrn_reflns_theta_max         33.674
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.767
_diffrn_measured_fraction_theta_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.767
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.767
_diffrn_reflns_point_group_measured_fraction_full 0.930
_reflns_number_total             3832
_reflns_number_gt                3737
_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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0821P)²+16.8152P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0054(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3832
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1508
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.32423(2) -0.00990(3) 0.13479(2) 0.02177(13) Uani 1 1 d . . . . .
Cl1 Cl 0.49461(9) -0.1092(2) 0.18894(5) 0.0322(3) Uani 1 1 d . . . . .
Cl2 Cl 0.44771(11) 0.1993(3) 0.06895(7) 0.0402(4) Uani 1 1 d . . . . .
Cl3 Cl 0.28932(11) 0.2602(2) 0.21718(6) 0.0341(3) Uani 1 1 d . . . . .
Cl4 Cl 0.15198(10) 0.1816(2) 0.06455(5) 0.0303(3) Uani 1 1 d . . . . .
C1 C 0.3092(5) 0.1198(10) 0.4617(2) 0.0303(13) Uani 1 1 d . . . . .
H1 H 0.331286 0.169726 0.495688 0.036 Uiso 1 1 calc R U . . .
C2 C 0.3769(4) 0.0667(10) 0.4207(2) 0.0279(11) Uani 1 1 d . . . . .
H2 H 0.444876 0.078471 0.427408 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3436(6) -0.0038(8) 0.3699(3) 0.0244(14) Uani 1 1 d . . . . .
C4 C 0.2401(5) -0.0221(10) 0.3619(2) 0.0283(14) Uani 1 1 d . . . . .
H4 H 0.215506 -0.069308 0.328056 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1754(4) 0.0297(12) 0.4043(4) 0.0338(16) Uani 1 1 d . . . . .
H5 H 0.107050 0.016386 0.399521 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4081(4) -0.0604(12) 0.3210(3) 0.0367(15) Uani 1 1 d . . . . .
H6A H 0.399638 -0.184899 0.315333 0.044 Uiso 1 1 calc R U . . .
H6AB H 0.385834 -0.001966 0.286456 0.044 Uiso 1 1 calc R U . . .
N1 N 0.2115(4) 0.0992(9) 0.4522(2) 0.0318(11) Uani 1 1 d . . . . .
H1A H 0.170400 0.132369 0.478282 0.038 Uiso 1 1 calc R U . . .
N2 N 0.5145(4) -0.0234(9) 0.3294(3) 0.0383(14) Uani 1 1 d . . . . .
H2A H 0.548597 -0.060056 0.299012 0.057 Uiso 1 1 calc R U . . .
H2B H 0.523253 0.090973 0.333762 0.057 Uiso 1 1 calc R U . . .
H2C H 0.536064 -0.078794 0.360561 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cl1 2.7221(13) . ?
Pb1 Cl2 2.7712(16) . ?
Pb1 Cl3 2.8630(16) . ?
Pb1 Cl4 2.8942(16) 7_655 ?
Pb1 Cl3 3.0208(16) 7_655 ?
C1 N1 1.339(8) . ?
C1 C2 1.381(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.410(10) . ?
C3 C6 1.495(9) . ?
C4 C5 1.375(10) . ?
C4 H4 0.9300 . ?
C5 N1 1.330(10) . ?
C5 H5 0.9300 . ?
C6 N2 1.469(9) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
N1 H1A 0.8600 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pb1 Cl2 85.19(5) . . ?
Cl1 Pb1 Cl3 91.59(5) . . ?
Cl2 Pb1 Cl3 93.00(6) . . ?
Cl1 Pb1 Cl4 86.67(5) . 7_655 ?
Cl2 Pb1 Cl4 95.30(6) . 7_655 ?
Cl3 Pb1 Cl4 171.35(5) . 7_655 ?
Cl1 Pb1 Cl3 88.04(5) . 7_655 ?
Cl2 Pb1 Cl3 172.86(4) . 7_655 ?
Cl3 Pb1 Cl3 84.91(4) . 7_655 ?
Cl4 Pb1 Cl3 86.56(5) 7_655 7_655 ?
Pb1 Cl3 Pb1 94.39(4) . 7_665 ?
N1 C1 C2 119.8(5) . . ?
N1 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C3 C2 C1 119.8(6) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 118.2(6) . . ?
C2 C3 C6 125.6(7) . . ?
C4 C3 C6 116.3(6) . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 119.3(5) . . ?
N1 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
N2 C6 C3 113.9(6) . . ?
N2 C6 H6A 108.8 . . ?
C3 C6 H6A 108.8 . . ?
N2 C6 H6AB 108.8 . . ?
C3 C6 H6AB 108.8 . . ?
H6A C6 H6AB 107.7 . . ?
C5 N1 C1 122.9(5) . . ?
C5 N1 H1A 118.6 . . ?
C1 N1 H1A 118.6 . . ?
C6 N2 H2A 109.5 . . ?
C6 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C6 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.4(11) . . . . ?
C1 C2 C3 C4 -1.1(10) . . . . ?
C1 C2 C3 C6 177.6(7) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C6 C3 C4 C5 -178.8(8) . . . . ?
C3 C4 C5 N1 0.9(12) . . . . ?
C2 C3 C6 N2 -4.1(11) . . . . ?
C4 C3 C6 N2 174.6(7) . . . . ?
C4 C5 N1 C1 -0.7(13) . . . . ?
C2 C1 N1 C5 -0.4(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A Cl1 0.89 2.70 3.354(7) 131.7 . yes
N2 H2A Cl3 0.89 2.60 3.297(6) 135.5 4_645 yes
N2 H2B Cl1 0.89 2.37 3.204(7) 156.3 4_655 yes
N2 H2C Cl2 0.89 2.38 3.224(8) 159.5 4_645 yes

_refine_diff_density_max         2.615
_refine_diff_density_min         -3.713
_refine_diff_density_rms         0.331

