# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Com_1
_database_code_depnum_ccdc_archive 'CCDC 2019056'
loop_
_audit_author_name
_audit_author_address
'Weifeng Zhang'
;Jining University
China
;
_audit_update_record             
;
2020-07-26 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C4N2H16Pb2Br6O
_chemical_formula_sum            'C4 H16 Br6 N2 O Pb2'
_chemical_formula_weight         1002.03

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'
N N 0.0061 0.0033 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   7.7317(13)
_cell_length_b                   11.617(2)
_cell_length_c                   20.846(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.684(2)
_cell_angle_gamma                90.00
_cell_volume                     1870.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4812
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    30.782
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2362
_exptl_absorpt_correction_T_max  0.3014
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22024
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         27.91
_reflns_number_total             4422
_reflns_number_gt                3419
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0385P)²+8.0121P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00314(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4422
_refine_ls_number_parameters     143
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.004

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.43260(5) 0.33073(3) 0.058252(17) 0.02264(13) Uani 1 1 d . . .
Pb2 Pb 0.94636(5) 0.51169(3) 0.103210(17) 0.02322(13) Uani 1 1 d . . .
Br1 Br 0.63800(14) 0.44307(9) 0.16886(5) 0.0316(3) Uani 1 1 d . . .
Br2 Br 0.73311(14) 0.41073(9) -0.02796(5) 0.0310(3) Uani 1 1 d . . .
Br3 Br 0.21731(15) 0.25933(9) -0.06274(5) 0.0343(3) Uani 1 1 d . . .
Br4 Br 0.14271(15) 0.29273(10) 0.14111(6) 0.0374(3) Uani 1 1 d . . .
Br5 Br 0.57217(16) 0.11142(10) 0.07991(6) 0.0416(3) Uani 1 1 d . . .
Br6 Br 1.09194(15) 0.61426(10) 0.21619(5) 0.0358(3) Uani 1 1 d . . .
N1 N 0.4831(12) -0.2782(8) 0.1747(5) 0.036(2) Uani 1 1 d . . .
H1A H 0.5536 -0.2935 0.2086 0.054 Uiso 1 1 calc . . .
H1B H 0.5400 -0.2873 0.1389 0.054 Uiso 1 1 calc . . .
H1C H 0.3931 -0.3259 0.1742 0.054 Uiso 1 1 calc . . .
N2 N 0.2015(11) -0.0240(7) 0.1296(4) 0.028(2) Uani 1 1 d . . .
H2 H 0.2773 0.0334 0.1405 0.034 Uiso 1 1 calc . . .
C4 C 0.3022(15) -0.1344(9) 0.1214(5) 0.032(3) Uani 1 1 d . . .
H4A H 0.2217 -0.1979 0.1151 0.039 Uiso 1 1 calc . . .
H4B H 0.3693 -0.1285 0.0834 0.039 Uiso 1 1 calc . . .
C3 C 0.4217(17) -0.1592(10) 0.1786(6) 0.041(3) Uani 1 1 d . . .
H3A H 0.5193 -0.1067 0.1792 0.049 Uiso 1 1 calc . . .
H3B H 0.3610 -0.1483 0.2178 0.049 Uiso 1 1 calc . . .
C2 C 0.1116(18) 0.0051(10) 0.0660(6) 0.049(3) Uani 1 1 d . . .
H2A H 0.1957 0.0117 0.0338 0.073 Uiso 1 1 calc . . .
H2B H 0.0511 0.0768 0.0696 0.073 Uiso 1 1 calc . . .
H2C H 0.0305 -0.0547 0.0542 0.073 Uiso 1 1 calc . . .
C1 C 0.0751(16) -0.0349(11) 0.1806(6) 0.044(3) Uani 1 1 d . . .
H1D H 0.1355 -0.0521 0.2208 0.067 Uiso 1 1 calc . . .
H1E H -0.0050 -0.0958 0.1698 0.067 Uiso 1 1 calc . . .
H1F H 0.0130 0.0362 0.1844 0.067 Uiso 1 1 calc . . .
O1 O 0.7012(12) -0.3206(9) 0.2754(4) 0.057(3) Uani 1 1 d D . .
H1W H 0.780(9) -0.377(6) 0.271(5) 0.085 Uiso 1 1 d D . .
H2W H 0.705(18) -0.322(12) 0.3186(4) 0.085 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br5 2.7952(13) . ?
Pb1 Br4 2.9266(12) . ?
Pb1 Br1 3.0330(12) . ?
Pb1 Br3 3.0704(12) . ?
Pb1 Br2 3.1437(11) . ?
Pb2 Br6 2.8259(12) . ?
Pb2 Br1 2.9152(11) . ?
Pb2 Br4 3.0473(13) 1_655 ?
Pb2 Br3 3.0478(12) 3_665 ?
Pb2 Br2 3.1271(11) 3_765 ?
Br2 Pb2 3.1271(11) 3_765 ?
Br3 Pb2 3.0478(12) 3_665 ?
Br4 Pb2 3.0473(13) 1_455 ?
N1 C3 1.465(14) . ?
N2 C1 1.484(14) . ?
N2 C2 1.505(15) . ?
N2 C4 1.514(13) . ?
C4 C3 1.501(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br5 Pb1 Br4 93.89(4) . . ?
Br5 Pb1 Br1 94.87(4) . . ?
Br4 Pb1 Br1 90.25(3) . . ?
Br5 Pb1 Br3 94.40(4) . . ?
Br4 Pb1 Br3 92.49(4) . . ?
Br1 Pb1 Br3 170.13(3) . . ?
Br5 Pb1 Br2 94.11(3) . . ?
Br4 Pb1 Br2 171.48(3) . . ?
Br1 Pb1 Br2 86.14(3) . . ?
Br3 Pb1 Br2 89.83(3) . . ?
Br6 Pb2 Br1 91.52(3) . . ?
Br6 Pb2 Br4 87.81(4) . 1_655 ?
Br1 Pb2 Br4 93.35(3) . 1_655 ?
Br6 Pb2 Br3 90.38(3) . 3_665 ?
Br1 Pb2 Br3 91.75(3) . 3_665 ?
Br4 Pb2 Br3 174.63(3) 1_655 3_665 ?
Br6 Pb2 Br2 90.14(3) . 3_765 ?
Br1 Pb2 Br2 177.56(3) . 3_765 ?
Br4 Pb2 Br2 88.50(3) 1_655 3_765 ?
Br3 Pb2 Br2 86.45(3) 3_665 3_765 ?
Pb2 Br1 Pb1 99.87(3) . . ?
Pb2 Br2 Pb1 175.05(4) 3_765 . ?
Pb2 Br3 Pb1 101.17(3) 3_665 . ?
Pb1 Br4 Pb2 96.15(3) . 1_455 ?
C1 N2 C2 111.0(9) . . ?
C1 N2 C4 111.6(8) . . ?
C2 N2 C4 108.1(9) . . ?
C3 C4 N2 112.0(8) . . ?
N1 C3 C4 109.0(9) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.91
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         3.636
_refine_diff_density_min         -2.612
_refine_diff_density_rms         0.313
####################################################################### 
# 
# 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_Com_3
_database_code_depnum_ccdc_archive 'CCDC 2019057'
loop_
_audit_author_name
_audit_author_address
'Weifeng Zhang'
;Jining University
China
;
_audit_update_record             
;
2020-07-26 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C14N4H40Pb3Br10
_chemical_formula_sum            'C14 H40 Br10 N4 Pb3'
_chemical_formula_weight         1685.17

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'
N N 0.0061 0.0033 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   I2/a

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

_cell_length_a                   14.597(4)
_cell_length_b                   12.063(3)
_cell_length_c                   21.211(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.264(3)
_cell_angle_gamma                90.00
_cell_volume                     3734.1(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4536
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_exptl_absorpt_coefficient_mu    24.206
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1592
_exptl_absorpt_correction_T_max  0.1957
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21759
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         28.93
_reflns_number_total             4613
_reflns_number_gt                3278
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0608P)²+5.0965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00046(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4613
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1349
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.2500 0.60119(4) 0.5000 0.02636(16) Uani 1 2 d S . .
Pb2 Pb 0.02916(3) 0.40866(3) 0.601602(17) 0.02860(15) Uani 1 1 d . . .
Br1 Br 0.11263(7) 0.42517(9) 0.46430(5) 0.0343(3) Uani 1 1 d . . .
Br2 Br 0.13577(8) 0.23644(10) 0.66950(6) 0.0512(3) Uani 1 1 d . . .
Br3 Br -0.06871(7) 0.45991(9) 0.71308(5) 0.0371(3) Uani 1 1 d . . .
Br4 Br 0.16392(10) 0.58429(12) 0.62859(6) 0.0577(4) Uani 1 1 d . . .
Br5 Br 0.10519(7) 0.76979(9) 0.46512(5) 0.0392(3) Uani 1 1 d . . .
C7 C 0.4954(8) 0.0408(9) 0.6067(5) 0.042(3) Uani 1 1 d . . .
H7A H 0.5260 0.0810 0.5743 0.063 Uiso 1 1 calc . . .
H7B H 0.4818 -0.0329 0.5921 0.063 Uiso 1 1 calc . . .
H7C H 0.5343 0.0370 0.6437 0.063 Uiso 1 1 calc . . .
C6 C 0.4063(7) 0.0999(7) 0.6225(4) 0.027(2) Uani 1 1 d . . .
C5 C 0.3567(7) 0.0361(8) 0.6749(4) 0.028(2) Uani 1 1 d . . .
H5A H 0.3974 0.0300 0.7115 0.034 Uiso 1 1 calc . . .
H5B H 0.3033 0.0781 0.6873 0.034 Uiso 1 1 calc . . .
C4 C 0.4367(7) 0.2113(9) 0.6519(5) 0.038(3) Uani 1 1 d . . .
H4A H 0.4746 0.1958 0.6890 0.045 Uiso 1 1 calc . . .
H4B H 0.4748 0.2495 0.6219 0.045 Uiso 1 1 calc . . .
C3 C 0.3557(11) -0.1651(10) 0.7014(5) 0.066(4) Uani 1 1 d . . .
H3A H 0.3348 -0.2363 0.6870 0.100 Uiso 1 1 calc . . .
H3B H 0.3296 -0.1491 0.7416 0.100 Uiso 1 1 calc . . .
H3C H 0.4213 -0.1656 0.7056 0.100 Uiso 1 1 calc . . .
C2 C 0.3469(8) 0.1182(9) 0.5629(5) 0.041(3) Uani 1 1 d . . .
H2A H 0.3811 0.1594 0.5326 0.061 Uiso 1 1 calc . . .
H2B H 0.2928 0.1588 0.5734 0.061 Uiso 1 1 calc . . .
H2C H 0.3297 0.0477 0.5452 0.061 Uiso 1 1 calc . . .
C1 C 0.2260(8) -0.0857(10) 0.6416(8) 0.073(5) Uani 1 1 d . . .
H1A H 0.2085 -0.0311 0.6107 0.110 Uiso 1 1 calc . . .
H1B H 0.1935 -0.0725 0.6798 0.110 Uiso 1 1 calc . . .
H1C H 0.2111 -0.1582 0.6259 0.110 Uiso 1 1 calc . . .
N2 N 0.3267(5) -0.0784(7) 0.6549(4) 0.0292(19) Uani 1 1 d . . .
H8 H 0.3552 -0.0938 0.6182 0.035 Uiso 1 1 calc . . .
N1 N 0.3632(7) 0.2861(8) 0.6700(4) 0.046(2) Uani 1 1 d . . .
H9A H 0.3873 0.3478 0.6863 0.070 Uiso 1 1 calc . . .
H9B H 0.3288 0.2532 0.6986 0.070 Uiso 1 1 calc . . .
H9C H 0.3288 0.3029 0.6362 0.070 Uiso 1 1 calc . . .


_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 Br1 3.0060(12) 2_556 ?
Pb1 Br1 3.0060(12) . ?
Pb1 Br5 3.0139(12) 2_556 ?
Pb1 Br5 3.0139(12) . ?
Pb1 Br4 3.0350(15) . ?
Pb1 Br4 3.0350(15) 2_556 ?
Pb2 Br3 2.8570(13) . ?
Pb2 Br4 2.9388(13) . ?
Pb2 Br2 2.9518(13) . ?
Pb2 Br1 3.1825(13) 5_566 ?
Pb2 Br1 3.1878(15) . ?
Pb2 Br5 3.2189(13) 5_566 ?
Br1 Pb2 3.1825(13) 5_566 ?
Br5 Pb2 3.2188(13) 5_566 ?
C7 C6 1.527(15) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 C2 1.534(13) . ?
C6 C4 1.542(13) . ?
C6 C5 1.545(13) . ?
C5 N2 1.507(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 N1 1.460(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 N2 1.493(14) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 N2 1.493(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N2 H8 0.9100 . ?
N1 H9A 0.8900 . ?
N1 H9B 0.8900 . ?
N1 H9C 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
Br1 Pb1 Br1 90.12(5) 2_556 . ?
Br1 Pb1 Br5 87.39(4) 2_556 2_556 ?
Br1 Pb1 Br5 177.30(3) . 2_556 ?
Br1 Pb1 Br5 177.30(3) 2_556 . ?
Br1 Pb1 Br5 87.39(4) . . ?
Br5 Pb1 Br5 95.12(5) 2_556 . ?
Br1 Pb1 Br4 90.76(4) 2_556 . ?
Br1 Pb1 Br4 83.79(3) . . ?
Br5 Pb1 Br4 97.28(3) 2_556 . ?
Br5 Pb1 Br4 87.93(4) . . ?
Br1 Pb1 Br4 83.79(3) 2_556 2_556 ?
Br1 Pb1 Br4 90.76(4) . 2_556 ?
Br5 Pb1 Br4 87.93(4) 2_556 2_556 ?
Br5 Pb1 Br4 97.28(3) . 2_556 ?
Br4 Pb1 Br4 172.30(6) . 2_556 ?
Br3 Pb2 Br4 91.58(4) . . ?
Br3 Pb2 Br2 90.94(4) . . ?
Br4 Pb2 Br2 93.95(5) . . ?
Br3 Pb2 Br1 83.97(4) . 5_566 ?
Br4 Pb2 Br1 93.30(4) . 5_566 ?
Br2 Pb2 Br1 171.25(3) . 5_566 ?
Br3 Pb2 Br1 161.94(3) . . ?
Br4 Pb2 Br1 82.26(3) . . ?
Br2 Pb2 Br1 106.36(4) . . ?
Br1 Pb2 Br1 79.48(3) 5_566 . ?
Br3 Pb2 Br5 101.40(4) . 5_566 ?
Br4 Pb2 Br5 165.13(3) . 5_566 ?
Br2 Pb2 Br5 93.06(4) . 5_566 ?
Br1 Pb2 Br5 81.03(3) 5_566 5_566 ?
Br1 Pb2 Br5 83.19(3) . 5_566 ?
Pb1 Br1 Pb2 95.13(4) . 5_566 ?
Pb1 Br1 Pb2 94.60(3) . . ?
Pb2 Br1 Pb2 100.52(3) 5_566 . ?
Pb2 Br4 Pb1 99.32(4) . . ?
Pb1 Br5 Pb2 94.23(4) . 5_566 ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C7 C6 C2 110.7(9) . . ?
C7 C6 C4 104.9(8) . . ?
C2 C6 C4 111.1(8) . . ?
C7 C6 C5 109.9(8) . . ?
C2 C6 C5 113.6(8) . . ?
C4 C6 C5 106.2(8) . . ?
N2 C5 C6 113.1(7) . . ?
N2 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N1 C4 C6 116.0(9) . . ?
N1 C4 H4A 108.3 . . ?
C6 C4 H4A 108.3 . . ?
N1 C4 H4B 108.3 . . ?
C6 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C2 H2A 109.5 . . ?
C6 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C6 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 N2 C1 110.3(10) . . ?
C3 N2 C5 112.3(8) . . ?
C1 N2 C5 112.7(8) . . ?
C3 N2 H8 107.1 . . ?
C1 N2 H8 107.1 . . ?
C5 N2 H8 107.1 . . ?
C4 N1 H9A 109.5 . . ?
C4 N1 H9B 109.5 . . ?
H9A N1 H9B 109.5 . . ?
C4 N1 H9C 109.5 . . ?
H9A N1 H9C 109.5 . . ?
H9B N1 H9C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        28.93
_diffrn_measured_fraction_theta_full 0.933
_refine_diff_density_max         3.408
_refine_diff_density_min         -3.219
_refine_diff_density_rms         0.340
####################################################################### 
# 
# 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_Com_2
_database_code_depnum_ccdc_archive 'CCDC 2019058'
loop_
_audit_author_name
_audit_author_address
'Weifeng Zhang'
;Jining University
China
;
_audit_update_record             
;
2020-07-26 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C9N2H23Pb2Br6O
_chemical_formula_sum            'C9 H23 Br6 N2 O Pb2'
_chemical_formula_weight         1069.13

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   8.194(15)
_cell_length_b                   19.75(4)
_cell_length_c                   14.33(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.072(17)
_cell_angle_gamma                90.00
_cell_volume                     2317(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5213
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1892
_exptl_absorpt_coefficient_mu    24.855
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2251
_exptl_absorpt_correction_T_max  0.5123
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24734
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_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         1.42
_diffrn_reflns_theta_max         25.88
_reflns_number_total             8915
_reflns_number_gt                5686
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0145P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         8915
_refine_ls_number_parameters     326
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0535
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb -0.02542(19) 0.57540(6) 0.81211(11) 0.0342(4) Uani 1 1 d . . .
Pb2 Pb 0.34744(19) 0.57434(7) 0.54158(12) 0.0403(5) Uani 1 1 d . . .
Pb3 Pb -0.52483(19) 0.67571(7) 0.81181(11) 0.0345(4) Uani 1 1 d . . .
Pb4 Pb -0.1527(2) 0.67694(7) 0.54172(12) 0.0403(5) Uani 1 1 d . . .
Br12 Br -0.2424(5) 0.6588(2) 0.9378(3) 0.0460(12) Uani 1 1 d . . .
Br11 Br -0.4150(5) 0.6389(2) 0.4091(3) 0.0546(13) Uani 1 1 d . . .
Br10 Br -0.5937(6) 0.8067(2) 0.8914(4) 0.0500(13) Uani 1 1 d . . .
Br9 Br -0.0938(6) 0.4424(2) 0.8912(3) 0.0469(13) Uani 1 1 d . . .
Br8 Br 0.6417(5) 0.5595(2) 0.6908(3) 0.0545(13) Uani 1 1 d . . .
Br7 Br -0.1052(6) 0.7964(2) 0.4433(4) 0.0515(13) Uani 1 1 d . . .
Br6 Br 0.0911(5) 0.6150(2) 0.4084(3) 0.0453(11) Uani 1 1 d . . .
Br5 Br 0.1463(5) 0.6909(2) 0.6862(3) 0.0509(13) Uani 1 1 d . . .
Br4 Br 0.3975(6) 0.4540(3) 0.4430(4) 0.0560(14) Uani 1 1 d . . .
Br3 Br 0.2547(5) 0.5939(2) 0.9384(3) 0.0529(14) Uani 1 1 d . . .
Br2 Br -0.3720(5) 0.7586(2) 0.6613(3) 0.0531(12) Uani 1 1 d . . .
Br1 Br 0.1205(6) 0.4945(2) 0.6547(3) 0.0672(14) Uani 1 1 d . . .
N1 N 0.611(3) 0.3192(12) 0.8780(17) 0.020(5) Uiso 1 1 d . . .
H1A H 0.6942 0.3489 0.8793 0.024 Uiso 1 1 calc R . .
H1B H 0.5878 0.3095 0.9375 0.024 Uiso 1 1 calc R . .
N3 N 0.531(2) 0.3130(11) 0.5921(15) 0.090(10) Uani 1 1 d . . .
H3A H 0.4446 0.3325 0.5635 0.134 Uiso 1 1 calc R . .
H3B H 0.5618 0.2775 0.5589 0.134 Uiso 1 1 calc R . .
H3C H 0.6121 0.3427 0.5973 0.134 Uiso 1 1 calc R . .
O2 O 0.791(4) 0.4265(16) 0.590(2) 0.121(11) Uani 1 1 d . . .
N4 N 0.968(2) 0.4326(10) 0.4228(7) 0.040(6) Uani 1 1 d . . .
H4D H 0.9271 0.4680 0.4522 0.061 Uiso 1 1 calc R . .
H4E H 1.0695 0.4247 0.4450 0.061 Uiso 1 1 calc R . .
H4F H 0.9066 0.3963 0.4321 0.061 Uiso 1 1 calc R . .
C18 C 0.819(4) 0.4793(14) 0.279(2) 0.027(8) Uani 1 1 d . . .
H18A H 0.8030 0.5220 0.3112 0.032 Uiso 1 1 calc R . .
H18B H 0.7279 0.4500 0.2936 0.032 Uiso 1 1 calc R . .
O1 O 0.724(2) 0.3378(12) 0.4101(17) 0.053(5) Uani 1 1 d . . .
C17 C 1.035(3) 0.3875(12) 0.269(2) 0.044(9) Uani 1 1 d . . .
H17A H 0.9586 0.3503 0.2759 0.052 Uiso 1 1 calc R . .
H17B H 1.1384 0.3743 0.2986 0.052 Uiso 1 1 calc R . .
C16 C 0.464(3) 0.3641(11) 0.7358(18) 0.038(8) Uani 1 1 d . . .
H16A H 0.5571 0.3928 0.7245 0.045 Uiso 1 1 calc R . .
H16B H 0.3666 0.3863 0.7103 0.045 Uiso 1 1 calc R . .
C15 C 0.847(4) 0.245(2) 0.869(3) 0.051(11) Uani 1 1 d . . .
H15A H 0.8446 0.2371 0.9351 0.077 Uiso 1 1 calc R . .
H15B H 0.9063 0.2858 0.8575 0.077 Uiso 1 1 calc R . .
H15C H 0.8985 0.2075 0.8395 0.077 Uiso 1 1 calc R . .
C14 C 0.451(3) 0.3546(14) 0.8264(18) 0.030(7) Uiso 1 1 d . . .
C13 C 1.207(4) 0.4390(19) 0.146(3) 0.047(8) Uiso 1 1 d . . .
H13A H 1.2960 0.4116 0.1691 0.071 Uiso 1 1 calc R . .
H13B H 1.2027 0.4801 0.1817 0.071 Uiso 1 1 calc R . .
H13C H 1.2215 0.4497 0.0815 0.071 Uiso 1 1 calc R . .
C12 C 0.572(3) 0.1959(15) 0.850(2) 0.044(7) Uani 1 1 d . . .
H12A H 0.5664 0.1918 0.9163 0.066 Uiso 1 1 calc R . .
H12B H 0.6210 0.1560 0.8249 0.066 Uiso 1 1 calc R . .
H12C H 0.4637 0.2012 0.8227 0.066 Uiso 1 1 calc R . .
C11 C 0.294(4) 0.3015(19) 0.859(3) 0.062(10) Uani 1 1 d . . .
H11A H 0.2995 0.2598 0.8247 0.093 Uiso 1 1 calc R . .
H11B H 0.1908 0.3230 0.8454 0.093 Uiso 1 1 calc R . .
H11C H 0.3051 0.2922 0.9246 0.093 Uiso 1 1 calc R . .
C10 C 0.487(2) 0.2907(11) 0.6845(16) 0.056(8) Uiso 1 1 d . . .
C9 C 0.433(3) 0.4164(14) 0.8889(16) 0.051(10) Uani 1 1 d . . .
H9A H 0.5214 0.4472 0.8791 0.076 Uiso 1 1 calc R . .
H9B H 0.4354 0.4024 0.9531 0.076 Uiso 1 1 calc R . .
H9C H 0.3312 0.4385 0.8739 0.076 Uiso 1 1 calc R . .
N2 N 0.905(3) 0.4355(15) 0.1305(18) 0.047(7) Uani 1 1 d . . .
H2C H 0.8325 0.4012 0.1263 0.057 Uiso 1 1 calc R . .
H2D H 0.9154 0.4505 0.0718 0.057 Uiso 1 1 calc R . .
C8 C 0.816(4) 0.4916(16) 0.179(3) 0.051(9) Uani 1 1 d . . .
C7 C 0.9721(18) 0.4478(8) 0.3163(9) 0.010(3) Uani 1 1 d . . .
C6 C 0.652(4) 0.504(2) 0.137(3) 0.069(13) Uiso 1 1 d . . .
H6A H 0.5816 0.4671 0.1512 0.103 Uiso 1 1 calc R . .
H6B H 0.6599 0.5081 0.0705 0.103 Uiso 1 1 calc R . .
H6C H 0.6092 0.5453 0.1617 0.103 Uiso 1 1 calc R . .
C5 C 0.923(4) 0.5635(15) 0.165(2) 0.065(9) Uani 1 1 d . . .
H5A H 1.0274 0.5596 0.1962 0.098 Uiso 1 1 calc R . .
H5B H 0.8641 0.6009 0.1901 0.098 Uiso 1 1 calc R . .
H5C H 0.9369 0.5710 0.0992 0.098 Uiso 1 1 calc R . .
C4 C 1.067(4) 0.3306(14) 0.107(2) 0.079(12) Uani 1 1 d . . .
H4A H 1.1659 0.3082 0.1266 0.118 Uiso 1 1 calc R . .
H4B H 1.0632 0.3356 0.0402 0.118 Uiso 1 1 calc R . .
H4C H 0.9747 0.3041 0.1252 0.118 Uiso 1 1 calc R . .
C3 C 1.059(3) 0.4033(14) 0.1545(15) 0.031(6) Uani 1 1 d . . .
C2 C 0.676(4) 0.2758(19) 0.723(3) 0.056(11) Uiso 1 1 d . . .
H2A H 0.7243 0.2406 0.6856 0.068 Uiso 1 1 calc R . .
H2B H 0.7413 0.3165 0.7182 0.068 Uiso 1 1 calc R . .
C1 C 0.666(3) 0.2526(15) 0.8281(19) 0.019(5) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br3 2.894(6) . ?
Pb1 Br9 2.923(7) . ?
Pb1 Br1 3.043(6) . ?
Pb1 Br12 3.058(5) . ?
Pb1 Br8 3.196(6) 1_455 ?
Pb2 Br4 2.803(7) . ?
Pb2 Br6 2.899(6) . ?
Pb2 Br1 2.965(6) . ?
Pb2 Br11 3.047(6) 1_655 ?
Pb2 Br8 3.178(6) . ?
Pb3 Br10 2.891(7) . ?
Pb3 Br12 2.902(6) . ?
Pb3 Br2 3.016(6) . ?
Pb3 Br3 3.066(6) 1_455 ?
Pb3 Br5 3.200(6) 1_455 ?
Pb3 Br8 3.210(6) 1_455 ?
Pb4 Br7 2.784(7) . ?
Pb4 Br11 2.916(6) . ?
Pb4 Br2 2.998(6) . ?
Pb4 Br6 3.068(6) . ?
Pb4 Br5 3.162(6) . ?
Br11 Pb2 3.047(6) 1_455 ?
Br8 Pb1 3.196(6) 1_655 ?
Br8 Pb3 3.210(6) 1_655 ?
Br5 Pb3 3.200(6) 1_655 ?
Br3 Pb3 3.066(6) 1_655 ?
N1 C1 1.57(3) . ?
N1 C14 1.64(4) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N3 C10 1.45(3) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N4 C7 1.556(15) . ?
N4 H4D 0.8900 . ?
N4 H4E 0.8900 . ?
N4 H4F 0.8900 . ?
C18 C7 1.48(3) . ?
C18 C8 1.45(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17 C7 1.47(3) . ?
C17 C3 1.69(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C16 C14 1.32(3) . ?
C16 C10 1.64(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C15 C1 1.58(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 C9 1.52(3) . ?
C14 C11 1.74(4) . ?
C13 C3 1.41(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 C1 1.40(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 C2 1.65(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N2 C3 1.45(4) . ?
N2 C8 1.51(4) . ?
N2 H2C 0.9000 . ?
N2 H2D 0.9000 . ?
C8 C6 1.47(5) . ?
C8 C5 1.69(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 C3 1.59(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2 C1 1.59(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

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 Br9 91.72(16) . . ?
Br3 Pb1 Br1 101.86(18) . . ?
Br9 Pb1 Br1 84.33(19) . . ?
Br3 Pb1 Br12 91.64(19) . . ?
Br9 Pb1 Br12 97.62(17) . . ?
Br1 Pb1 Br12 166.31(14) . . ?
Br3 Pb1 Br8 173.87(13) . 1_455 ?
Br9 Pb1 Br8 87.16(15) . 1_455 ?
Br1 Pb1 Br8 84.04(17) . 1_455 ?
Br12 Pb1 Br8 82.54(17) . 1_455 ?
Br4 Pb2 Br6 91.07(18) . . ?
Br4 Pb2 Br1 86.02(19) . . ?
Br6 Pb2 Br1 93.03(19) . . ?
Br4 Pb2 Br11 86.11(18) . 1_655 ?
Br6 Pb2 Br11 86.5(2) . 1_655 ?
Br1 Pb2 Br11 172.11(15) . 1_655 ?
Br4 Pb2 Br8 98.03(16) . . ?
Br6 Pb2 Br8 169.21(14) . . ?
Br1 Pb2 Br8 93.37(19) . . ?
Br11 Pb2 Br8 88.36(19) 1_655 . ?
Br10 Pb3 Br12 91.16(16) . . ?
Br10 Pb3 Br2 83.56(19) . . ?
Br12 Pb3 Br2 99.47(18) . . ?
Br10 Pb3 Br3 96.37(18) . 1_455 ?
Br12 Pb3 Br3 92.58(19) . 1_455 ?
Br2 Pb3 Br3 167.95(13) . 1_455 ?
Br10 Pb3 Br5 87.99(15) . 1_455 ?
Br12 Pb3 Br5 175.49(14) . 1_455 ?
Br2 Pb3 Br5 84.84(17) . 1_455 ?
Br3 Pb3 Br5 83.11(17) 1_455 1_455 ?
Br10 Pb3 Br8 161.02(15) . 1_455 ?
Br12 Pb3 Br8 84.77(16) . 1_455 ?
Br2 Pb3 Br8 78.86(18) . 1_455 ?
Br3 Pb3 Br8 102.32(18) 1_455 1_455 ?
Br5 Pb3 Br8 97.43(15) 1_455 1_455 ?
Br7 Pb4 Br11 90.11(17) . . ?
Br7 Pb4 Br2 86.03(18) . . ?
Br11 Pb4 Br2 93.92(19) . . ?
Br7 Pb4 Br6 85.24(17) . . ?
Br11 Pb4 Br6 88.4(2) . . ?
Br2 Pb4 Br6 170.97(14) . . ?
Br7 Pb4 Br5 97.94(16) . . ?
Br11 Pb4 Br5 169.98(15) . . ?
Br2 Pb4 Br5 92.58(18) . . ?
Br6 Pb4 Br5 86.33(18) . . ?
Pb3 Br12 Pb1 99.39(19) . . ?
Pb4 Br11 Pb2 100.0(2) . 1_455 ?
Pb2 Br8 Pb1 165.60(18) . 1_655 ?
Pb2 Br8 Pb3 88.30(15) . 1_655 ?
Pb1 Br8 Pb3 90.42(15) 1_655 1_655 ?
Pb2 Br6 Pb4 99.99(19) . . ?
Pb4 Br5 Pb3 167.62(18) . 1_655 ?
Pb1 Br3 Pb3 99.64(18) . 1_655 ?
Pb4 Br2 Pb3 112.9(2) . . ?
Pb2 Br1 Pb1 113.4(2) . . ?
C1 N1 C14 113(2) . . ?
C1 N1 H1A 109.0 . . ?
C14 N1 H1A 109.0 . . ?
C1 N1 H1B 109.0 . . ?
C14 N1 H1B 109.0 . . ?
H1A N1 H1B 107.8 . . ?
C10 N3 H3A 109.5 . . ?
C10 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C10 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C7 N4 H4D 109.5 . . ?
C7 N4 H4E 109.5 . . ?
H4D N4 H4E 109.5 . . ?
C7 N4 H4F 109.5 . . ?
H4D N4 H4F 109.5 . . ?
H4E N4 H4F 109.5 . . ?
C7 C18 C8 114(2) . . ?
C7 C18 H18A 108.7 . . ?
C8 C18 H18A 108.7 . . ?
C7 C18 H18B 108.7 . . ?
C8 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C7 C17 C3 110.6(18) . . ?
C7 C17 H17A 109.5 . . ?
C3 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
C3 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C14 C16 C10 109(2) . . ?
C14 C16 H16A 109.8 . . ?
C10 C16 H16A 109.8 . . ?
C14 C16 H16B 109.8 . . ?
C10 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C14 C9 119(2) . . ?
C16 C14 N1 114(2) . . ?
C9 C14 N1 100(2) . . ?
C16 C14 C11 116(3) . . ?
C9 C14 C11 104(2) . . ?
N1 C14 C11 102(2) . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C12 H12A 109.5 . . ?
C1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C11 H11A 109.5 . . ?
C14 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C14 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C10 C16 100.2(18) . . ?
N3 C10 C2 95.5(19) . . ?
C16 C10 C2 97.5(19) . . ?
C14 C9 H9A 109.5 . . ?
C14 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C14 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 N2 C8 130(2) . . ?
C3 N2 H2C 104.7 . . ?
C8 N2 H2C 104.7 . . ?
C3 N2 H2D 104.7 . . ?
C8 N2 H2D 104.7 . . ?
H2C N2 H2D 105.7 . . ?
C6 C8 C18 115(3) . . ?
C6 C8 N2 112(3) . . ?
C18 C8 N2 110(3) . . ?
C6 C8 C5 106(3) . . ?
C18 C8 C5 106(3) . . ?
N2 C8 C5 107(2) . . ?
C18 C7 C17 118.8(18) . . ?
C18 C7 N4 112.7(15) . . ?
C17 C7 N4 108.2(15) . . ?
C8 C6 H6A 109.5 . . ?
C8 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C8 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C5 H5A 109.5 . . ?
C8 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C8 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C13 C3 N2 120(3) . . ?
C13 C3 C4 112(3) . . ?
N2 C3 C4 110(2) . . ?
C13 C3 C17 108(2) . . ?
N2 C3 C17 100(2) . . ?
C4 C3 C17 104.9(19) . . ?
C1 C2 C10 107(2) . . ?
C1 C2 H2A 110.4 . . ?
C10 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
C10 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C12 C1 C2 119(3) . . ?
C12 C1 N1 114(2) . . ?
C2 C1 N1 102(2) . . ?
C12 C1 C15 111(3) . . ?
C2 C1 C15 108(3) . . ?
N1 C1 C15 101(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.88
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.166
####################################################################### 
# 
# 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_Com_4
_database_code_depnum_ccdc_archive 'CCDC 2019059'
loop_
_audit_author_name
_audit_author_address
'Weifeng Zhang'
;Jining University
China
;
_audit_update_record             
;
2020-07-26 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C14N4H40Pb3Cl10
_chemical_formula_sum            'C14 H40 Cl10 N4 Pb3'
_chemical_formula_weight         1240.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   24.6238(17)
_cell_length_b                   11.6554(8)
_cell_length_c                   14.3516(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.349(3)
_cell_angle_gamma                90.00
_cell_volume                     3400.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4872
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      27.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2271
_exptl_absorpt_coefficient_mu    15.614
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1356
_exptl_absorpt_correction_T_max  0.3546
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19969
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         27.59
_reflns_number_total             3925
_reflns_number_gt                3321
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0222P)²+4.6904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3925
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.0000 0.602303(17) 0.2500 0.02713(6) Uani 1 2 d S . .
Pb2 Pb -0.100546(7) 0.596446(13) 0.431538(13) 0.03003(6) Uani 1 1 d . . .
Cl1 Cl -0.21100(5) 0.54086(9) 0.22891(9) 0.0382(2) Uani 1 1 d . . .
Cl2 Cl -0.03660(6) 0.43402(10) 0.35184(10) 0.0405(3) Uani 1 1 d . . .
Cl3 Cl -0.03725(6) 0.76872(10) 0.35392(10) 0.0464(3) Uani 1 1 d . . .
Cl4 Cl -0.16968(7) 0.76177(11) 0.46900(11) 0.0520(3) Uani 1 1 d . . .
Cl5 Cl -0.12683(7) 0.42598(14) 0.53872(13) 0.0689(5) Uani 1 1 d . . .
N1 N -0.1705(2) 0.2962(3) 0.1897(3) 0.0492(10) Uani 1 1 d . . .
H1A H -0.1866 0.3611 0.1976 0.074 Uiso 1 1 calc . . .
H1B H -0.2011 0.2623 0.1252 0.074 Uiso 1 1 calc . . .
H1C H -0.1354 0.3117 0.1888 0.074 Uiso 1 1 calc . . .
N2 N -0.15705(17) -0.0824(3) 0.1702(3) 0.0283(7) Uani 1 1 d . . .
H2 H -0.1178 -0.0981 0.2360 0.034 Uiso 1 1 calc . . .
C1 C -0.1223(2) 0.1036(3) 0.2831(4) 0.0296(9) Uani 1 1 d . . .
C2 C -0.0600(2) 0.1203(4) 0.2845(4) 0.0391(11) Uani 1 1 d . . .
H2A H -0.0278 0.1617 0.3511 0.059 Uiso 1 1 calc . . .
H2B H -0.0707 0.1627 0.2188 0.059 Uiso 1 1 calc . . .
H2C H -0.0425 0.0467 0.2842 0.059 Uiso 1 1 calc . . .
C3 C -0.1758(2) 0.0386(3) 0.1788(3) 0.0283(9) Uani 1 1 d . . .
H3A H -0.2150 0.0359 0.1794 0.034 Uiso 1 1 calc . . .
H3B H -0.1867 0.0809 0.1122 0.034 Uiso 1 1 calc . . .
C4 C -0.1514(2) 0.2186(4) 0.2853(4) 0.0382(10) Uani 1 1 d . . .
H4A H -0.1898 0.2038 0.2861 0.046 Uiso 1 1 calc . . .
H4B H -0.1194 0.2578 0.3550 0.046 Uiso 1 1 calc . . .
C5 C -0.2053(3) -0.1680(4) 0.1580(5) 0.0649(17) Uani 1 1 d . . .
H5A H -0.1911 -0.2437 0.1545 0.097 Uiso 1 1 calc . . .
H5B H -0.2476 -0.1529 0.0899 0.097 Uiso 1 1 calc . . .
H5C H -0.2084 -0.1629 0.2216 0.097 Uiso 1 1 calc . . .
C6 C -0.1045(2) 0.0390(4) 0.3911(4) 0.0408(11) Uani 1 1 d . . .
H6A H -0.0706 0.0802 0.4564 0.061 Uiso 1 1 calc . . .
H6B H -0.0890 -0.0366 0.3910 0.061 Uiso 1 1 calc . . .
H6C H -0.1428 0.0333 0.3930 0.061 Uiso 1 1 calc . . .
C7 C -0.1473(4) -0.0943(5) 0.0772(5) 0.0693(19) Uani 1 1 d . . .
H7A H -0.1156 -0.0388 0.0870 0.104 Uiso 1 1 calc . . .
H7B H -0.1883 -0.0817 0.0060 0.104 Uiso 1 1 calc . . .
H7C H -0.1315 -0.1701 0.0786 0.104 Uiso 1 1 calc . . .


_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 Cl2 2.8778(11) . ?
Pb1 Cl2 2.8778(11) 2 ?
Pb1 Cl5 2.8930(14) 6_565 ?
Pb1 Cl5 2.8930(14) 5_566 ?
Pb1 Cl3 2.8935(11) . ?
Pb1 Cl3 2.8935(11) 2 ?
Pb1 Pb2 4.4289(3) 6_565 ?
Pb1 Pb2 4.4289(3) 5_566 ?
Pb2 Cl1 2.7108(11) . ?
Pb2 Cl5 2.8028(14) . ?
Pb2 Cl4 2.8165(12) . ?
Pb2 Cl2 3.0574(12) 5_566 ?
Pb2 Cl2 3.0666(12) . ?
Pb2 Cl3 3.1082(13) . ?
Pb2 Pb1 4.4289(3) 5_566 ?
Cl2 Pb2 3.0574(12) 5_566 ?
Cl5 Pb1 2.8930(14) 5_566 ?
N1 C4 1.480(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 C5 1.484(6) . ?
N2 C7 1.491(6) . ?
N2 C3 1.511(5) . ?
N2 H2 0.9100 . ?
C1 C3 1.524(6) . ?
C1 C4 1.528(5) . ?
C1 C2 1.535(6) . ?
C1 C6 1.547(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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
Cl2 Pb1 Cl2 94.07(5) . 2 ?
Cl2 Pb1 Cl5 89.57(5) . 6_565 ?
Cl2 Pb1 Cl5 81.50(4) 2 6_565 ?
Cl2 Pb1 Cl5 81.50(4) . 5_566 ?
Cl2 Pb1 Cl5 89.57(5) 2 5_566 ?
Cl5 Pb1 Cl5 166.91(7) 6_565 5_566 ?
Cl2 Pb1 Cl3 85.06(4) . . ?
Cl2 Pb1 Cl3 179.13(3) 2 . ?
Cl5 Pb1 Cl3 98.51(4) 6_565 . ?
Cl5 Pb1 Cl3 90.27(5) 5_566 . ?
Cl2 Pb1 Cl3 179.13(3) . 2 ?
Cl2 Pb1 Cl3 85.06(4) 2 2 ?
Cl5 Pb1 Cl3 90.28(5) 6_565 2 ?
Cl5 Pb1 Cl3 98.51(4) 5_566 2 ?
Cl3 Pb1 Cl3 95.81(5) . 2 ?
Cl2 Pb1 Pb2 90.84(2) . 6_565 ?
Cl2 Pb1 Pb2 43.31(2) 2 6_565 ?
Cl5 Pb1 Pb2 38.23(3) 6_565 6_565 ?
Cl5 Pb1 Pb2 131.78(4) 5_566 6_565 ?
Cl3 Pb1 Pb2 136.66(2) . 6_565 ?
Cl3 Pb1 Pb2 88.50(2) 2 6_565 ?
Cl2 Pb1 Pb2 43.31(2) . 5_566 ?
Cl2 Pb1 Pb2 90.84(2) 2 5_566 ?
Cl5 Pb1 Pb2 131.78(4) 6_565 5_566 ?
Cl5 Pb1 Pb2 38.23(3) 5_566 5_566 ?
Cl3 Pb1 Pb2 88.51(2) . 5_566 ?
Cl3 Pb1 Pb2 136.66(2) 2 5_566 ?
Pb2 Pb1 Pb2 116.928(8) 6_565 5_566 ?
Cl1 Pb2 Cl5 90.96(4) . . ?
Cl1 Pb2 Cl4 91.13(4) . . ?
Cl5 Pb2 Cl4 91.64(5) . . ?
Cl1 Pb2 Cl2 157.98(3) . 5_566 ?
Cl5 Pb2 Cl2 79.88(4) . 5_566 ?
Cl4 Pb2 Cl2 108.98(4) . 5_566 ?
Cl1 Pb2 Cl2 82.41(3) . . ?
Cl5 Pb2 Cl2 95.35(5) . . ?
Cl4 Pb2 Cl2 170.54(3) . . ?
Cl2 Pb2 Cl2 78.61(3) 5_566 . ?
Cl1 Pb2 Cl3 99.93(3) . . ?
Cl5 Pb2 Cl3 166.50(4) . . ?
Cl4 Pb2 Cl3 96.07(4) . . ?
Cl2 Pb2 Cl3 87.13(3) 5_566 . ?
Cl2 Pb2 Cl3 78.36(3) . . ?
Cl1 Pb2 Pb1 128.34(2) . 5_566 ?
Cl5 Pb2 Pb1 39.70(3) . 5_566 ?
Cl4 Pb2 Pb1 101.95(3) . 5_566 ?
Cl2 Pb2 Pb1 40.21(2) 5_566 5_566 ?
Cl2 Pb2 Pb1 87.50(2) . 5_566 ?
Cl3 Pb2 Pb1 127.33(2) . 5_566 ?
Pb1 Cl2 Pb2 96.48(3) . 5_566 ?
Pb1 Cl2 Pb2 98.19(4) . . ?
Pb2 Cl2 Pb2 101.39(3) 5_566 . ?
Pb1 Cl3 Pb2 96.92(4) . . ?
Pb2 Cl5 Pb1 102.07(4) . 5_566 ?
C4 N1 H1A 109.5 . . ?
C4 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C4 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 N2 C7 110.7(4) . . ?
C5 N2 C3 112.1(3) . . ?
C7 N2 C3 111.8(3) . . ?
C5 N2 H2 107.3 . . ?
C7 N2 H2 107.3 . . ?
C3 N2 H2 107.3 . . ?
C3 C1 C4 107.5(3) . . ?
C3 C1 C2 112.3(3) . . ?
C4 C1 C2 111.4(3) . . ?
C3 C1 C6 110.0(3) . . ?
C4 C1 C6 106.1(3) . . ?
C2 C1 C6 109.4(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C1 114.2(3) . . ?
N2 C3 H3A 108.7 . . ?
C1 C3 H3A 108.7 . . ?
N2 C3 H3B 108.7 . . ?
C1 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N1 C4 C1 115.1(4) . . ?
N1 C4 H4A 108.5 . . ?
C1 C4 H4A 108.5 . . ?
N1 C4 H4B 108.5 . . ?
C1 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.648
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.183
