# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_251
_database_code_depnum_ccdc_archive 'CCDC 2174163'
loop_
_audit_author_name
_audit_author_address
'Hong-Bin Luo'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-05-22 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H22 Br1.17 I1.83 N Pb'
_chemical_formula_weight         677.07

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'
I I -0.4742 1.8119 '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   P21/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                   7.8506(5)
_cell_length_b                   19.1273(11)
_cell_length_c                   11.2807(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.981(2)
_cell_angle_gamma                90.00
_cell_volume                     1636.34(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    6468
_cell_measurement_theta_min      3.0044
_cell_measurement_theta_max      27.5729

_exptl_crystal_description       bulk
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1212
_exptl_absorpt_coefficient_mu    16.595
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.0236
_exptl_absorpt_correction_T_max  0.0577
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_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  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24003
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0313
_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       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.52
_reflns_number_total             3757
_reflns_number_gt                3068
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0093P)²+1.2167P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3757
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0371
_refine_ls_wR_factor_gt          0.0347
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.5000 0.0000 0.5000 0.01525(6) Uani 1 2 d S . .
Pb2 Pb 1.0000 0.0000 0.5000 0.01507(6) Uani 1 2 d S . .
N1 N 0.6358(4) 0.31058(16) 0.5947(3) 0.0195(7) Uani 1 1 d . . .
Br1 Br 0.69024(4) 0.096004(14) 0.34260(2) 0.01874(10) Uani 0.251(3) 1 d P . .
I1 I 0.69024(4) 0.096004(14) 0.34260(2) 0.01874(10) Uani 0.749(3) 1 d P . .
Br2 Br 0.83088(4) 0.036236(15) 0.72272(2) 0.02091(10) Uani 0.215(3) 1 d P . .
I2 I 0.83088(4) 0.036236(15) 0.72272(2) 0.02091(10) Uani 0.785(3) 1 d P . .
Br3 Br 0.27306(4) 0.119446(17) 0.55835(3) 0.02061(12) Uani 0.707(3) 1 d P . .
I3 I 0.27306(4) 0.119446(17) 0.55835(3) 0.02061(12) Uani 0.293(3) 1 d P . .
C1 C 0.7227(5) 0.2426(2) 0.5757(4) 0.0275(10) Uani 1 1 d . . .
H1A H 0.7085 0.2359 0.4884 0.033 Uiso 1 1 calc R . .
H1B H 0.6618 0.2046 0.6043 0.033 Uiso 1 1 calc R . .
C2 C 0.9170(6) 0.2381(2) 0.6404(4) 0.0345(11) Uani 1 1 d . . .
H2A H 0.9806 0.2726 0.6071 0.052 Uiso 1 1 calc R . .
H2B H 0.9603 0.1924 0.6286 0.052 Uiso 1 1 calc R . .
H2C H 0.9335 0.2465 0.7265 0.052 Uiso 1 1 calc R . .
C3 C 0.6383(5) 0.3207(2) 0.7292(3) 0.0256(10) Uani 1 1 d . . .
H3A H 0.7600 0.3224 0.7774 0.031 Uiso 1 1 calc R . .
H3B H 0.5852 0.3656 0.7380 0.031 Uiso 1 1 calc R . .
C4 C 0.5425(6) 0.2644(2) 0.7817(4) 0.0323(11) Uani 1 1 d . . .
H4A H 0.4204 0.2637 0.7373 0.049 Uiso 1 1 calc R . .
H4B H 0.5521 0.2741 0.8667 0.049 Uiso 1 1 calc R . .
H4C H 0.5946 0.2197 0.7744 0.049 Uiso 1 1 calc R . .
C5 C 0.4465(5) 0.3071(2) 0.5150(4) 0.0300(11) Uani 1 1 d . . .
H5A H 0.4497 0.3045 0.4297 0.036 Uiso 1 1 calc R . .
H5B H 0.3933 0.2642 0.5341 0.036 Uiso 1 1 calc R . .
C6 C 0.3303(6) 0.3672(3) 0.5289(4) 0.0374(12) Uani 1 1 d . . .
H6A H 0.3186 0.3684 0.6115 0.056 Uiso 1 1 calc R . .
H6B H 0.2161 0.3614 0.4729 0.056 Uiso 1 1 calc R . .
H6C H 0.3818 0.4102 0.5111 0.056 Uiso 1 1 calc R . .
C7 C 0.7309(5) 0.3725(2) 0.5580(3) 0.0224(9) Uani 1 1 d . . .
H7A H 0.8446 0.3771 0.6171 0.027 Uiso 1 1 calc R . .
H7B H 0.6638 0.4144 0.5635 0.027 Uiso 1 1 calc R . .
C8 C 0.7606(6) 0.3691(2) 0.4302(4) 0.0272(10) Uani 1 1 d . . .
H8A H 0.8329 0.3288 0.4237 0.033 Uiso 1 1 calc R . .
H8B H 0.6486 0.3644 0.3693 0.033 Uiso 1 1 calc R . .
C9 C 0.8525(6) 0.4358(2) 0.4080(4) 0.0352(11) Uani 1 1 d . . .
H9A H 0.7782 0.4752 0.4115 0.053 Uiso 1 1 calc R . .
H9B H 0.8757 0.4337 0.3286 0.053 Uiso 1 1 calc R . .
H9C H 0.9617 0.4406 0.4699 0.053 Uiso 1 1 calc R . .


_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 3.0714(3) . ?
Pb1 I3 3.0714(3) 3_656 ?
Pb1 Br3 3.0714(3) 3_656 ?
Pb1 I1 3.1822(3) 3_656 ?
Pb1 Br1 3.1822(3) 3_656 ?
Pb1 Br1 3.1822(3) . ?
Pb1 I2 3.1884(3) 3_656 ?
Pb1 Br2 3.1884(3) 3_656 ?
Pb1 Br2 3.1884(3) . ?
Pb2 I3 3.0853(4) 3_656 ?
Pb2 Br3 3.0853(4) 3_656 ?
Pb2 I3 3.0853(4) 1_655 ?
Pb2 Br3 3.0853(4) 1_655 ?
Pb2 Br1 3.1947(3) . ?
Pb2 Br1 3.1947(3) 3_756 ?
Pb2 I1 3.1947(3) 3_756 ?
Pb2 Br2 3.2063(3) . ?
Pb2 Br2 3.2063(3) 3_756 ?
Pb2 I2 3.2063(3) 3_756 ?
N1 C1 1.510(5) . ?
N1 C7 1.513(5) . ?
N1 C3 1.525(5) . ?
N1 C5 1.526(5) . ?
Br3 Pb2 3.0853(4) 1_455 ?
C1 C2 1.514(6) . ?
C3 C4 1.520(6) . ?
C5 C6 1.501(6) . ?
C7 C8 1.520(6) . ?
C8 C9 1.518(6) . ?

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 I3 180.0 . 3_656 ?
Br3 Pb1 Br3 180.0 . 3_656 ?
I3 Pb1 Br3 0.000(15) 3_656 3_656 ?
Br3 Pb1 I1 85.857(9) . 3_656 ?
I3 Pb1 I1 94.143(9) 3_656 3_656 ?
Br3 Pb1 I1 94.143(9) 3_656 3_656 ?
Br3 Pb1 Br1 85.857(9) . 3_656 ?
I3 Pb1 Br1 94.143(9) 3_656 3_656 ?
Br3 Pb1 Br1 94.143(9) 3_656 3_656 ?
I1 Pb1 Br1 0.000(11) 3_656 3_656 ?
Br3 Pb1 Br1 94.143(9) . . ?
I3 Pb1 Br1 85.857(9) 3_656 . ?
Br3 Pb1 Br1 85.857(9) 3_656 . ?
I1 Pb1 Br1 180.0 3_656 . ?
Br1 Pb1 Br1 180.0 3_656 . ?
Br3 Pb1 I2 86.045(9) . 3_656 ?
I3 Pb1 I2 93.955(9) 3_656 3_656 ?
Br3 Pb1 I2 93.955(9) 3_656 3_656 ?
I1 Pb1 I2 84.835(8) 3_656 3_656 ?
Br1 Pb1 I2 84.835(8) 3_656 3_656 ?
Br1 Pb1 I2 95.165(8) . 3_656 ?
Br3 Pb1 Br2 86.045(9) . 3_656 ?
I3 Pb1 Br2 93.955(9) 3_656 3_656 ?
Br3 Pb1 Br2 93.955(9) 3_656 3_656 ?
I1 Pb1 Br2 84.835(8) 3_656 3_656 ?
Br1 Pb1 Br2 84.835(8) 3_656 3_656 ?
Br1 Pb1 Br2 95.165(8) . 3_656 ?
I2 Pb1 Br2 0.000(13) 3_656 3_656 ?
Br3 Pb1 Br2 93.955(9) . . ?
I3 Pb1 Br2 86.045(9) 3_656 . ?
Br3 Pb1 Br2 86.045(9) 3_656 . ?
I1 Pb1 Br2 95.165(8) 3_656 . ?
Br1 Pb1 Br2 95.165(8) 3_656 . ?
Br1 Pb1 Br2 84.835(8) . . ?
I2 Pb1 Br2 180.0 3_656 . ?
Br2 Pb1 Br2 180.0 3_656 . ?
I3 Pb2 Br3 0.000(16) 3_656 3_656 ?
I3 Pb2 I3 180.000(16) 3_656 1_655 ?
Br3 Pb2 I3 180.000(16) 3_656 1_655 ?
I3 Pb2 Br3 180.000(16) 3_656 1_655 ?
Br3 Pb2 Br3 180.000(16) 3_656 1_655 ?
I3 Pb2 Br3 0.000(16) 1_655 1_655 ?
I3 Pb2 Br1 85.410(9) 3_656 . ?
Br3 Pb2 Br1 85.410(9) 3_656 . ?
I3 Pb2 Br1 94.590(9) 1_655 . ?
Br3 Pb2 Br1 94.590(9) 1_655 . ?
I3 Pb2 Br1 94.590(9) 3_656 3_756 ?
Br3 Pb2 Br1 94.590(9) 3_656 3_756 ?
I3 Pb2 Br1 85.410(9) 1_655 3_756 ?
Br3 Pb2 Br1 85.410(9) 1_655 3_756 ?
Br1 Pb2 Br1 180.0 . 3_756 ?
I3 Pb2 I1 94.590(9) 3_656 3_756 ?
Br3 Pb2 I1 94.590(9) 3_656 3_756 ?
I3 Pb2 I1 85.410(9) 1_655 3_756 ?
Br3 Pb2 I1 85.410(9) 1_655 3_756 ?
Br1 Pb2 I1 180.0 . 3_756 ?
Br1 Pb2 I1 0.000(12) 3_756 3_756 ?
I3 Pb2 Br2 85.505(8) 3_656 . ?
Br3 Pb2 Br2 85.505(8) 3_656 . ?
I3 Pb2 Br2 94.495(8) 1_655 . ?
Br3 Pb2 Br2 94.495(8) 1_655 . ?
Br1 Pb2 Br2 84.339(8) . . ?
Br1 Pb2 Br2 95.661(8) 3_756 . ?
I1 Pb2 Br2 95.661(8) 3_756 . ?
I3 Pb2 Br2 94.495(9) 3_656 3_756 ?
Br3 Pb2 Br2 94.495(9) 3_656 3_756 ?
I3 Pb2 Br2 85.505(8) 1_655 3_756 ?
Br3 Pb2 Br2 85.505(8) 1_655 3_756 ?
Br1 Pb2 Br2 95.661(8) . 3_756 ?
Br1 Pb2 Br2 84.339(8) 3_756 3_756 ?
I1 Pb2 Br2 84.339(8) 3_756 3_756 ?
Br2 Pb2 Br2 180.0 . 3_756 ?
I3 Pb2 I2 94.495(9) 3_656 3_756 ?
Br3 Pb2 I2 94.495(9) 3_656 3_756 ?
I3 Pb2 I2 85.505(8) 1_655 3_756 ?
Br3 Pb2 I2 85.505(8) 1_655 3_756 ?
Br1 Pb2 I2 95.661(8) . 3_756 ?
Br1 Pb2 I2 84.339(8) 3_756 3_756 ?
I1 Pb2 I2 84.339(8) 3_756 3_756 ?
Br2 Pb2 I2 180.0 . 3_756 ?
Br2 Pb2 I2 0.000(11) 3_756 3_756 ?
C1 N1 C7 111.3(3) . . ?
C1 N1 C3 111.2(3) . . ?
C7 N1 C3 107.0(3) . . ?
C1 N1 C5 106.6(3) . . ?
C7 N1 C5 110.3(3) . . ?
C3 N1 C5 110.6(3) . . ?
Pb1 Br1 Pb2 75.984(7) . . ?
Pb1 Br2 Pb2 75.734(7) . . ?
Pb1 Br3 Pb2 79.221(9) . 1_455 ?
N1 C1 C2 114.6(3) . . ?
C4 C3 N1 114.7(3) . . ?
C6 C5 N1 115.5(3) . . ?
N1 C7 C8 115.6(3) . . ?
C9 C8 C7 108.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.163
####################################################################### 
# 
# 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_mono
_database_code_depnum_ccdc_archive 'CCDC 2174165'
loop_
_audit_author_name
_audit_author_address
'Hong-Bin Luo'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-05-22 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H22 Br0.50 I2.51 N Pb'
_chemical_formula_weight         708.91

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'
I I -0.4742 1.8119 '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   P21/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                   7.9355(4)
_cell_length_b                   19.3923(10)
_cell_length_c                   11.3087(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.615(2)
_cell_angle_gamma                90.00
_cell_volume                     1676.04(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    6468
_cell_measurement_theta_min      3.0044
_cell_measurement_theta_max      27.5729

_exptl_crystal_description       bulk
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1260
_exptl_absorpt_coefficient_mu    15.835
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.0277
_exptl_absorpt_correction_T_max  0.0875
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_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  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24431
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         27.55
_reflns_number_total             3867
_reflns_number_gt                3309
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0397P)²+4.1951P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3867
_refine_ls_number_parameters     137
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1193
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.417
_refine_ls_restrained_S_all      1.416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.5000 0.0000 0.5000 0.01307(16) Uani 1 2 d S . .
Pb2 Pb 1.0000 0.0000 0.5000 0.01299(16) Uani 1 2 d S . .
N1 N 0.6335(10) 0.3112(4) 0.5946(7) 0.0179(17) Uani 1 1 d U . .
Br1 Br 0.68880(8) 0.09623(3) 0.34254(6) 0.0155(2) Uani 0.051(10) 1 d P . .
I1 I 0.68880(8) 0.09623(3) 0.34254(6) 0.0155(2) Uani 0.949(10) 1 d P . .
Br2 Br 0.83418(8) 0.03491(3) 0.72428(6) 0.0176(2) Uani 0.075(11) 1 d P . .
I2 I 0.83418(8) 0.03491(3) 0.72428(6) 0.0176(2) Uani 0.925(11) 1 d P . .
Br3 Br 0.27474(9) 0.12052(4) 0.56268(7) 0.0176(3) Uani 0.369(10) 1 d P . .
I3 I 0.27474(9) 0.12052(4) 0.56268(7) 0.0176(3) Uani 0.631(10) 1 d P . .
C1 C 0.7174(13) 0.2436(5) 0.5739(10) 0.022(2) Uani 1 1 d U . .
H1A H 0.6547 0.2061 0.5999 0.026 Uiso 1 1 calc R . .
H1B H 0.7038 0.2381 0.4866 0.026 Uiso 1 1 calc R . .
C2 C 0.9091(15) 0.2372(5) 0.6402(11) 0.031(3) Uani 1 1 d . . .
H2A H 0.9743 0.2712 0.6095 0.046 Uiso 1 1 calc R . .
H2B H 0.9497 0.1920 0.6267 0.046 Uiso 1 1 calc R . .
H2C H 0.9251 0.2442 0.7265 0.046 Uiso 1 1 calc R . .
C3 C 0.6344(14) 0.3211(6) 0.7282(9) 0.024(2) Uani 1 1 d . . .
H3A H 0.5800 0.3650 0.7362 0.029 Uiso 1 1 calc R . .
H3B H 0.7548 0.3232 0.7778 0.029 Uiso 1 1 calc R . .
C4 C 0.5392(15) 0.2641(6) 0.7793(10) 0.032(3) Uani 1 1 d . . .
H4A H 0.4169 0.2649 0.7369 0.049 Uiso 1 1 calc R . .
H4B H 0.5538 0.2717 0.8653 0.049 Uiso 1 1 calc R . .
H4C H 0.5875 0.2201 0.7676 0.049 Uiso 1 1 calc R . .
C5 C 0.4439(13) 0.3094(6) 0.5129(9) 0.023(2) Uani 1 1 d . . .
H5A H 0.4470 0.3077 0.4278 0.027 Uiso 1 1 calc R . .
H5B H 0.3897 0.2670 0.5299 0.027 Uiso 1 1 calc R . .
C6 C 0.3305(15) 0.3685(7) 0.5280(10) 0.033(3) Uani 1 1 d . . .
H6A H 0.3177 0.3685 0.6100 0.049 Uiso 1 1 calc R . .
H6B H 0.2175 0.3640 0.4704 0.049 Uiso 1 1 calc R . .
H6C H 0.3836 0.4110 0.5133 0.049 Uiso 1 1 calc R . .
C7 C 0.7292(14) 0.3722(5) 0.5612(10) 0.022(2) Uani 1 1 d . . .
H7A H 0.8415 0.3762 0.6218 0.027 Uiso 1 1 calc R . .
H7B H 0.6629 0.4136 0.5664 0.027 Uiso 1 1 calc R . .
C8 C 0.7609(15) 0.3692(6) 0.4335(9) 0.026(2) Uani 1 1 d . . .
H8A H 0.8328 0.3297 0.4274 0.031 Uiso 1 1 calc R . .
H8B H 0.6505 0.3652 0.3710 0.031 Uiso 1 1 calc R . .
C9 C 0.8539(14) 0.4360(6) 0.4158(10) 0.028(2) Uani 1 1 d . . .
H9A H 0.7786 0.4746 0.4170 0.041 Uiso 1 1 calc R . .
H9B H 0.8820 0.4345 0.3385 0.041 Uiso 1 1 calc R . .
H9C H 0.9596 0.4407 0.4810 0.041 Uiso 1 1 calc R . .


_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 3.1373(7) . ?
Pb1 I3 3.1373(7) 3_656 ?
Pb1 Br3 3.1373(7) 3_656 ?
Pb1 Br2 3.2098(6) . ?
Pb1 I2 3.2098(6) 3_656 ?
Pb1 Br2 3.2098(6) 3_656 ?
Pb1 Br1 3.2147(6) . ?
Pb1 I1 3.2147(6) 3_656 ?
Pb1 Br1 3.2147(6) 3_656 ?
Pb2 I3 3.1443(7) 1_655 ?
Pb2 Br3 3.1443(7) 1_655 ?
Pb2 I3 3.1443(7) 3_656 ?
Pb2 Br3 3.1443(7) 3_656 ?
Pb2 I1 3.2226(6) 3_756 ?
Pb2 Br1 3.2226(6) 3_756 ?
Pb2 Br1 3.2226(6) . ?
Pb2 Br2 3.2279(6) . ?
Pb2 I2 3.2279(6) 3_756 ?
Pb2 Br2 3.2279(6) 3_756 ?
N1 C7 1.508(13) . ?
N1 C1 1.517(12) . ?
N1 C3 1.521(12) . ?
N1 C5 1.540(12) . ?
Br3 Pb2 3.1443(7) 1_455 ?
C1 C2 1.509(14) . ?
C3 C4 1.536(15) . ?
C5 C6 1.496(15) . ?
C7 C8 1.532(16) . ?
C8 C9 1.530(15) . ?

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 I3 180.0 . 3_656 ?
Br3 Pb1 Br3 180.0 . 3_656 ?
I3 Pb1 Br3 0.00(3) 3_656 3_656 ?
Br3 Pb1 Br2 93.678(18) . . ?
I3 Pb1 Br2 86.322(18) 3_656 . ?
Br3 Pb1 Br2 86.322(18) 3_656 . ?
Br3 Pb1 I2 86.322(18) . 3_656 ?
I3 Pb1 I2 93.678(18) 3_656 3_656 ?
Br3 Pb1 I2 93.678(18) 3_656 3_656 ?
Br2 Pb1 I2 180.0 . 3_656 ?
Br3 Pb1 Br2 86.322(18) . 3_656 ?
I3 Pb1 Br2 93.678(18) 3_656 3_656 ?
Br3 Pb1 Br2 93.678(18) 3_656 3_656 ?
Br2 Pb1 Br2 180.0 . 3_656 ?
I2 Pb1 Br2 0.00(3) 3_656 3_656 ?
Br3 Pb1 Br1 94.101(17) . . ?
I3 Pb1 Br1 85.899(17) 3_656 . ?
Br3 Pb1 Br1 85.899(17) 3_656 . ?
Br2 Pb1 Br1 84.617(16) . . ?
I2 Pb1 Br1 95.383(16) 3_656 . ?
Br2 Pb1 Br1 95.383(16) 3_656 . ?
Br3 Pb1 I1 85.899(17) . 3_656 ?
I3 Pb1 I1 94.101(17) 3_656 3_656 ?
Br3 Pb1 I1 94.101(17) 3_656 3_656 ?
Br2 Pb1 I1 95.383(16) . 3_656 ?
I2 Pb1 I1 84.617(16) 3_656 3_656 ?
Br2 Pb1 I1 84.617(16) 3_656 3_656 ?
Br1 Pb1 I1 180.000(17) . 3_656 ?
Br3 Pb1 Br1 85.899(17) . 3_656 ?
I3 Pb1 Br1 94.101(17) 3_656 3_656 ?
Br3 Pb1 Br1 94.101(17) 3_656 3_656 ?
Br2 Pb1 Br1 95.383(16) . 3_656 ?
I2 Pb1 Br1 84.617(16) 3_656 3_656 ?
Br2 Pb1 Br1 84.617(16) 3_656 3_656 ?
Br1 Pb1 Br1 180.000(17) . 3_656 ?
I1 Pb1 Br1 0.00(3) 3_656 3_656 ?
I3 Pb2 Br3 0.00(3) 1_655 1_655 ?
I3 Pb2 I3 180.000(17) 1_655 3_656 ?
Br3 Pb2 I3 180.000(17) 1_655 3_656 ?
I3 Pb2 Br3 180.000(17) 1_655 3_656 ?
Br3 Pb2 Br3 180.000(17) 1_655 3_656 ?
I3 Pb2 Br3 0.00(3) 3_656 3_656 ?
I3 Pb2 I1 85.652(17) 1_655 3_756 ?
Br3 Pb2 I1 85.652(17) 1_655 3_756 ?
I3 Pb2 I1 94.348(17) 3_656 3_756 ?
Br3 Pb2 I1 94.348(17) 3_656 3_756 ?
I3 Pb2 Br1 85.652(17) 1_655 3_756 ?
Br3 Pb2 Br1 85.652(17) 1_655 3_756 ?
I3 Pb2 Br1 94.348(17) 3_656 3_756 ?
Br3 Pb2 Br1 94.348(17) 3_656 3_756 ?
I1 Pb2 Br1 0.00(3) 3_756 3_756 ?
I3 Pb2 Br1 94.348(17) 1_655 . ?
Br3 Pb2 Br1 94.348(17) 1_655 . ?
I3 Pb2 Br1 85.652(17) 3_656 . ?
Br3 Pb2 Br1 85.652(17) 3_656 . ?
I1 Pb2 Br1 180.00(2) 3_756 . ?
Br1 Pb2 Br1 180.00(2) 3_756 . ?
I3 Pb2 Br2 94.103(18) 1_655 . ?
Br3 Pb2 Br2 94.103(18) 1_655 . ?
I3 Pb2 Br2 85.897(18) 3_656 . ?
Br3 Pb2 Br2 85.897(18) 3_656 . ?
I1 Pb2 Br2 95.802(16) 3_756 . ?
Br1 Pb2 Br2 95.802(16) 3_756 . ?
Br1 Pb2 Br2 84.198(16) . . ?
I3 Pb2 I2 85.897(18) 1_655 3_756 ?
Br3 Pb2 I2 85.897(18) 1_655 3_756 ?
I3 Pb2 I2 94.103(18) 3_656 3_756 ?
Br3 Pb2 I2 94.103(18) 3_656 3_756 ?
I1 Pb2 I2 84.198(16) 3_756 3_756 ?
Br1 Pb2 I2 84.198(16) 3_756 3_756 ?
Br1 Pb2 I2 95.802(16) . 3_756 ?
Br2 Pb2 I2 180.0 . 3_756 ?
I3 Pb2 Br2 85.897(18) 1_655 3_756 ?
Br3 Pb2 Br2 85.897(18) 1_655 3_756 ?
I3 Pb2 Br2 94.103(18) 3_656 3_756 ?
Br3 Pb2 Br2 94.103(18) 3_656 3_756 ?
I1 Pb2 Br2 84.198(16) 3_756 3_756 ?
Br1 Pb2 Br2 84.198(16) 3_756 3_756 ?
Br1 Pb2 Br2 95.802(16) . 3_756 ?
Br2 Pb2 Br2 180.0 . 3_756 ?
I2 Pb2 Br2 0.00(2) 3_756 3_756 ?
C7 N1 C1 111.5(7) . . ?
C7 N1 C3 106.4(8) . . ?
C1 N1 C3 112.2(8) . . ?
C7 N1 C5 110.2(8) . . ?
C1 N1 C5 106.7(7) . . ?
C3 N1 C5 110.0(8) . . ?
Pb1 Br1 Pb2 76.103(14) . . ?
Pb1 Br2 Pb2 76.096(14) . . ?
Pb1 Br3 Pb2 78.344(16) . 1_455 ?
C2 C1 N1 114.9(8) . . ?
N1 C3 C4 114.3(9) . . ?
C6 C5 N1 115.8(9) . . ?
N1 C7 C8 115.4(8) . . ?
C9 C8 C7 107.4(9) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         4.444
_refine_diff_density_min         -4.465
_refine_diff_density_rms         0.483
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2174164'
loop_
_audit_author_name
_audit_author_address
'Hong-Bin Luo'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-05-22 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H22 Br3 N Pb'
_chemical_formula_weight         591.20

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   7.7006(5)
_cell_length_b                   18.7981(11)
_cell_length_c                   11.5875(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.920(3)
_cell_angle_gamma                90.00
_cell_volume                     1533.30(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    6468
_cell_measurement_theta_min      3.0044
_cell_measurement_theta_max      27.5729

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    18.793
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2552
_exptl_absorpt_correction_T_max  0.5202
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_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  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20359
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0260
_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       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         27.53
_reflns_number_total             3517
_reflns_number_gt                3169
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0208P)²+11.8695P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3517
_refine_ls_number_parameters     134
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_restrained_S_all      1.299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.5000 0.0000 0.5000 0.00556(8) Uani 1 2 d S . .
Pb2 Pb 1.0000 0.0000 0.5000 0.00485(8) Uani 1 2 d S . .
Br1 Br 0.71463(8) 0.11842(3) 0.43960(5) 0.00846(12) Uani 1 1 d . . .
Br2 Br 0.11839(8) 0.03193(3) 0.28601(5) 0.01196(13) Uani 1 1 d . . .
Br3 Br 0.65973(8) -0.09295(3) 0.35055(5) 0.00996(12) Uani 1 1 d . . .
N1 N 0.0292(6) 0.3108(2) 0.4017(4) 0.0065(9) Uani 1 1 d U . .
C3 C -0.1034(8) 0.3215(3) 0.2642(5) 0.0112(11) Uani 1 1 d . . .
H3A H -0.0291 0.3201 0.2137 0.013 Uiso 1 1 calc R . .
H3B H -0.1599 0.3684 0.2546 0.013 Uiso 1 1 calc R . .
C4 C -0.2616(9) 0.2668(3) 0.2126(6) 0.0165(13) Uani 1 1 d . . .
H4A H -0.3439 0.2710 0.2562 0.025 Uiso 1 1 calc R . .
H4B H -0.2077 0.2199 0.2251 0.025 Uiso 1 1 calc R . .
H4C H -0.3331 0.2750 0.1241 0.025 Uiso 1 1 calc R . .
C5 C -0.0822(8) 0.3071(3) 0.4836(6) 0.0142(12) Uani 1 1 d . . .
H5A H -0.1614 0.2648 0.4606 0.017 Uiso 1 1 calc R . .
H5B H 0.0067 0.3017 0.5709 0.017 Uiso 1 1 calc R . .
C6 C -0.2064(9) 0.3704(4) 0.4740(6) 0.0183(13) Uani 1 1 d . . .
H6A H -0.3001 0.3747 0.3889 0.027 Uiso 1 1 calc R . .
H6B H -0.1299 0.4127 0.4965 0.027 Uiso 1 1 calc R . .
H6C H -0.2686 0.3644 0.5303 0.027 Uiso 1 1 calc R . .
C7 C 0.1645(8) 0.3735(3) 0.4391(5) 0.0089(11) Uani 1 1 d . . .
H7A H 0.0908 0.4166 0.4292 0.011 Uiso 1 1 calc R . .
H7B H 0.2258 0.3762 0.3808 0.011 Uiso 1 1 calc R . .
C8 C 0.3175(9) 0.3717(3) 0.5724(5) 0.0125(12) Uani 1 1 d . . .
H8A H 0.2594 0.3689 0.6325 0.015 Uiso 1 1 calc R . .
H8B H 0.3971 0.3301 0.5833 0.015 Uiso 1 1 calc R . .
C1 C 0.1360(9) 0.2414(3) 0.4208(6) 0.0130(12) Uani 1 1 d U . .
H1A H 0.0446 0.2032 0.3883 0.016 Uiso 1 1 calc R . .
H1B H 0.2052 0.2337 0.5107 0.016 Uiso 1 1 calc R . .
C2 C 0.2752(9) 0.2371(4) 0.3584(6) 0.0188(13) Uani 1 1 d . . .
H2A H 0.3841 0.2661 0.4042 0.028 Uiso 1 1 calc R . .
H2B H 0.2148 0.2539 0.2730 0.028 Uiso 1 1 calc R . .
H2C H 0.3144 0.1887 0.3584 0.028 Uiso 1 1 calc R . .
C9 C 0.4371(9) 0.4385(3) 0.5961(6) 0.0173(13) Uani 1 1 d . . .
H9A H 0.4860 0.4430 0.5322 0.026 Uiso 1 1 calc R . .
H9B H 0.5409 0.4356 0.6776 0.026 Uiso 1 1 calc R . .
H9C H 0.3603 0.4792 0.5934 0.026 Uiso 1 1 calc R . .


_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 3.0192(5) . ?
Pb1 Br1 3.0192(5) 3_656 ?
Pb1 Br2 3.0390(6) . ?
Pb1 Br2 3.0390(6) 3_656 ?
Pb1 Br3 3.0483(6) 3_656 ?
Pb1 Br3 3.0483(6) . ?
Pb2 Br1 3.0046(5) 3_756 ?
Pb2 Br1 3.0046(5) . ?
Pb2 Br2 3.0287(6) 3_656 ?
Pb2 Br2 3.0287(6) 1_655 ?
Pb2 Br3 3.0395(6) . ?
Pb2 Br3 3.0395(6) 3_756 ?
Br2 Pb2 3.0287(6) 1_455 ?
N1 C1 1.509(7) . ?
N1 C7 1.515(7) . ?
N1 C3 1.517(7) . ?
N1 C5 1.517(7) . ?
C3 C4 1.519(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.503(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.516(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.516(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C1 C2 1.518(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
Br1 Pb1 Br1 180.000(13) . 3_656 ?
Br1 Pb1 Br2 95.990(15) . . ?
Br1 Pb1 Br2 84.010(15) 3_656 . ?
Br1 Pb1 Br2 84.010(15) . 3_656 ?
Br1 Pb1 Br2 95.990(15) 3_656 3_656 ?
Br2 Pb1 Br2 180.0 . 3_656 ?
Br1 Pb1 Br3 95.392(15) . 3_656 ?
Br1 Pb1 Br3 84.608(15) 3_656 3_656 ?
Br2 Pb1 Br3 82.583(15) . 3_656 ?
Br2 Pb1 Br3 97.417(15) 3_656 3_656 ?
Br1 Pb1 Br3 84.608(15) . . ?
Br1 Pb1 Br3 95.392(15) 3_656 . ?
Br2 Pb1 Br3 97.417(15) . . ?
Br2 Pb1 Br3 82.583(15) 3_656 . ?
Br3 Pb1 Br3 180.0 3_656 . ?
Br1 Pb2 Br1 180.0 3_756 . ?
Br1 Pb2 Br2 95.564(15) 3_756 3_656 ?
Br1 Pb2 Br2 84.436(15) . 3_656 ?
Br1 Pb2 Br2 84.436(15) 3_756 1_655 ?
Br1 Pb2 Br2 95.564(15) . 1_655 ?
Br2 Pb2 Br2 180.0 3_656 1_655 ?
Br1 Pb2 Br3 94.987(15) 3_756 . ?
Br1 Pb2 Br3 85.013(15) . . ?
Br2 Pb2 Br3 82.900(16) 3_656 . ?
Br2 Pb2 Br3 97.100(15) 1_655 . ?
Br1 Pb2 Br3 85.013(15) 3_756 3_756 ?
Br1 Pb2 Br3 94.987(15) . 3_756 ?
Br2 Pb2 Br3 97.100(15) 3_656 3_756 ?
Br2 Pb2 Br3 82.900(15) 1_655 3_756 ?
Br3 Pb2 Br3 180.0 . 3_756 ?
Pb2 Br1 Pb1 79.462(13) . . ?
Pb2 Br2 Pb1 78.774(14) 1_455 . ?
Pb2 Br3 Pb1 78.464(13) . . ?
C1 N1 C7 111.0(4) . . ?
C1 N1 C3 111.3(4) . . ?
C7 N1 C3 106.9(4) . . ?
C1 N1 C5 106.3(4) . . ?
C7 N1 C5 110.8(4) . . ?
C3 N1 C5 110.6(4) . . ?
N1 C3 C4 114.5(5) . . ?
N1 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N1 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
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 . . ?
C6 C5 N1 114.9(5) . . ?
C6 C5 H5A 108.5 . . ?
N1 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
N1 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 115.8(4) . . ?
N1 C7 H7A 108.3 . . ?
C8 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
C8 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C9 C8 C7 109.3(5) . . ?
C9 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
N1 C1 C2 115.1(5) . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
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 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
Br1 Pb2 Br1 Pb1 -29(100) 3_756 . . . ?
Br2 Pb2 Br1 Pb1 -41.888(13) 3_656 . . . ?
Br2 Pb2 Br1 Pb1 138.112(13) 1_655 . . . ?
Br3 Pb2 Br1 Pb1 41.442(13) . . . . ?
Br3 Pb2 Br1 Pb1 -138.558(13) 3_756 . . . ?
Br1 Pb1 Br1 Pb2 145(100) 3_656 . . . ?
Br2 Pb1 Br1 Pb2 -138.247(14) . . . . ?
Br2 Pb1 Br1 Pb2 41.753(14) 3_656 . . . ?
Br3 Pb1 Br1 Pb2 138.673(13) 3_656 . . . ?
Br3 Pb1 Br1 Pb2 -41.327(13) . . . . ?
Br1 Pb1 Br2 Pb2 -138.537(13) . . . 1_455 ?
Br1 Pb1 Br2 Pb2 41.463(13) 3_656 . . 1_455 ?
Br2 Pb1 Br2 Pb2 126(100) 3_656 . . 1_455 ?
Br3 Pb1 Br2 Pb2 -43.855(13) 3_656 . . 1_455 ?
Br3 Pb1 Br2 Pb2 136.145(13) . . . 1_455 ?
Br1 Pb2 Br3 Pb1 138.871(13) 3_756 . . . ?
Br1 Pb2 Br3 Pb1 -41.129(13) . . . . ?
Br2 Pb2 Br3 Pb1 43.867(14) 3_656 . . . ?
Br2 Pb2 Br3 Pb1 -136.133(13) 1_655 . . . ?
Br3 Pb2 Br3 Pb1 -159(100) 3_756 . . . ?
Br1 Pb1 Br3 Pb2 40.919(13) . . . . ?
Br1 Pb1 Br3 Pb2 -139.081(13) 3_656 . . . ?
Br2 Pb1 Br3 Pb2 136.279(13) . . . . ?
Br2 Pb1 Br3 Pb2 -43.721(13) 3_656 . . . ?
Br3 Pb1 Br3 Pb2 120(100) 3_656 . . . ?
C1 N1 C3 C4 63.8(6) . . . . ?
C7 N1 C3 C4 -174.9(5) . . . . ?
C5 N1 C3 C4 -54.2(6) . . . . ?
C1 N1 C5 C6 -177.5(5) . . . . ?
C7 N1 C5 C6 61.8(6) . . . . ?
C3 N1 C5 C6 -56.5(7) . . . . ?
C1 N1 C7 C8 -55.5(6) . . . . ?
C3 N1 C7 C8 -177.0(5) . . . . ?
C5 N1 C7 C8 62.4(6) . . . . ?
N1 C7 C8 C9 -178.6(5) . . . . ?
C7 N1 C1 C2 -52.8(6) . . . . ?
C3 N1 C1 C2 66.1(6) . . . . ?
C5 N1 C1 C2 -173.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.190
_refine_diff_density_min         -2.249
_refine_diff_density_rms         0.244
####################################################################### 
# 
# 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_r1709mono
_database_code_depnum_ccdc_archive 'CCDC 2174166'
loop_
_audit_author_name
_audit_author_address
'Hong-Bin Luo'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-05-22 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H22 Br1.91 I1.09 N Pb'
_chemical_formula_weight         642.18

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'
I I -0.4742 1.8119 '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   P21/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                   7.7921(5)
_cell_length_b                   18.9126(12)
_cell_length_c                   11.2022(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.955(2)
_cell_angle_gamma                90.00
_cell_volume                     1594.94(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    6468
_cell_measurement_theta_min      3.0044
_cell_measurement_theta_max      27.5729

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1158
_exptl_absorpt_coefficient_mu    17.449
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2286
_exptl_absorpt_correction_T_max  0.5420
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_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  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22641
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         27.54
_reflns_number_total             3666
_reflns_number_gt                3144
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1106P)²+2.8614P] 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       0.0034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3666
_refine_ls_number_parameters     138
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1620
_refine_ls_wR_factor_gt          0.1556
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.5000 0.0000 0.5000 0.0136(2) Uani 1 2 d S . .
Pb2 Pb 1.0000 0.0000 0.5000 0.0138(2) Uani 1 2 d S . .
N1 N 0.6355(10) 0.3099(4) 0.5960(7) 0.0187(16) Uani 1 1 d . . .
Br1 Br 0.69118(9) 0.09527(4) 0.34495(6) 0.0185(3) Uani 0.538(12) 1 d P . .
I1 I 0.69118(9) 0.09527(4) 0.34495(6) 0.0185(3) Uani 0.462(12) 1 d P . .
Br2 Br 0.82911(9) 0.03616(4) 0.72058(6) 0.0211(3) Uani 0.459(12) 1 d P . .
I2 I 0.82911(9) 0.03616(4) 0.72058(6) 0.0211(3) Uani 0.541(12) 1 d P . .
Br3 Br 0.27271(11) 0.11873(4) 0.55665(8) 0.0175(3) Uani 0.917(11) 1 d P . .
I3 I 0.27271(11) 0.11873(4) 0.55665(8) 0.0175(3) Uani 0.083(11) 1 d P . .
C1 C 0.7234(13) 0.2411(5) 0.5775(9) 0.025(2) Uani 1 1 d U . .
H1A H 0.7059 0.2333 0.4896 0.030 Uiso 1 1 calc R . .
H1B H 0.6649 0.2029 0.6093 0.030 Uiso 1 1 calc R . .
C2 C 0.9225(14) 0.2379(6) 0.6401(11) 0.035(3) Uani 1 1 d . . .
H2A H 0.9847 0.2697 0.5990 0.053 Uiso 1 1 calc R . .
H2B H 0.9648 0.1906 0.6355 0.053 Uiso 1 1 calc R . .
H2C H 0.9430 0.2516 0.7252 0.053 Uiso 1 1 calc R . .
C3 C 0.6368(12) 0.3203(6) 0.7318(8) 0.025(2) Uani 1 1 d . . .
H3A H 0.7593 0.3217 0.7807 0.030 Uiso 1 1 calc R . .
H3B H 0.5842 0.3659 0.7403 0.030 Uiso 1 1 calc R . .
C4 C 0.5406(15) 0.2650(6) 0.7844(10) 0.035(2) Uani 1 1 d . . .
H4A H 0.4164 0.2665 0.7428 0.052 Uiso 1 1 calc R . .
H4B H 0.5562 0.2737 0.8709 0.052 Uiso 1 1 calc R . .
H4C H 0.5875 0.2192 0.7731 0.052 Uiso 1 1 calc R . .
C5 C 0.4459(13) 0.3075(6) 0.5165(9) 0.030(2) Uani 1 1 d . . .
H5A H 0.4494 0.3046 0.4307 0.036 Uiso 1 1 calc R . .
H5B H 0.3914 0.2643 0.5358 0.036 Uiso 1 1 calc R . .
C6 C 0.3286(14) 0.3679(7) 0.5289(10) 0.035(3) Uani 1 1 d . . .
H6A H 0.3114 0.3682 0.6107 0.053 Uiso 1 1 calc R . .
H6B H 0.2159 0.3629 0.4695 0.053 Uiso 1 1 calc R . .
H6C H 0.3832 0.4115 0.5144 0.053 Uiso 1 1 calc R . .
C7 C 0.7308(13) 0.3727(5) 0.5588(9) 0.020(2) Uani 1 1 d . . .
H7A H 0.8464 0.3769 0.6172 0.024 Uiso 1 1 calc R . .
H7B H 0.6642 0.4151 0.5658 0.024 Uiso 1 1 calc R . .
C8 C 0.7575(15) 0.3697(5) 0.4283(9) 0.027(2) Uani 1 1 d . . .
H8A H 0.8285 0.3286 0.4204 0.032 Uiso 1 1 calc R . .
H8B H 0.6434 0.3654 0.3683 0.032 Uiso 1 1 calc R . .
C9 C 0.8504(13) 0.4363(6) 0.4036(10) 0.032(2) Uani 1 1 d . . .
H9A H 0.7788 0.4767 0.4103 0.048 Uiso 1 1 calc R . .
H9B H 0.8677 0.4343 0.3219 0.048 Uiso 1 1 calc R . .
H9C H 0.9635 0.4401 0.4630 0.048 Uiso 1 1 calc R . .


_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 I3 3.0268(8) 3_656 ?
Pb1 Br3 3.0268(8) 3_656 ?
Pb1 Br3 3.0268(8) . ?
Pb1 Br1 3.1333(7) . ?
Pb1 I1 3.1333(7) 3_656 ?
Pb1 Br1 3.1333(7) 3_656 ?
Pb1 I2 3.1431(7) 3_656 ?
Pb1 Br2 3.1431(7) 3_656 ?
Pb1 Br2 3.1431(7) . ?
Pb2 I3 3.0437(8) 3_656 ?
Pb2 Br3 3.0437(8) 3_656 ?
Pb2 I3 3.0437(8) 1_655 ?
Pb2 Br3 3.0437(8) 1_655 ?
Pb2 Br1 3.1459(7) . ?
Pb2 Br1 3.1459(7) 3_756 ?
Pb2 I1 3.1459(7) 3_756 ?
Pb2 Br2 3.1693(7) 3_756 ?
Pb2 I2 3.1693(7) 3_756 ?
Pb2 Br2 3.1693(7) . ?
N1 C1 1.509(11) . ?
N1 C7 1.514(11) . ?
N1 C5 1.516(12) . ?
N1 C3 1.532(11) . ?
Br3 Pb2 3.0437(8) 1_455 ?
C1 C2 1.530(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.493(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.491(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.531(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.514(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
I3 Pb1 Br3 0.00(4) 3_656 3_656 ?
I3 Pb1 Br3 180.00(3) 3_656 . ?
Br3 Pb1 Br3 180.00(3) 3_656 . ?
I3 Pb1 Br1 85.570(19) 3_656 . ?
Br3 Pb1 Br1 85.570(19) 3_656 . ?
Br3 Pb1 Br1 94.430(19) . . ?
I3 Pb1 I1 94.430(19) 3_656 3_656 ?
Br3 Pb1 I1 94.430(19) 3_656 3_656 ?
Br3 Pb1 I1 85.570(19) . 3_656 ?
Br1 Pb1 I1 180.00(2) . 3_656 ?
I3 Pb1 Br1 94.430(19) 3_656 3_656 ?
Br3 Pb1 Br1 94.430(19) 3_656 3_656 ?
Br3 Pb1 Br1 85.570(19) . 3_656 ?
Br1 Pb1 Br1 180.00(2) . 3_656 ?
I1 Pb1 Br1 0.00(3) 3_656 3_656 ?
I3 Pb1 I2 94.39(2) 3_656 3_656 ?
Br3 Pb1 I2 94.39(2) 3_656 3_656 ?
Br3 Pb1 I2 85.61(2) . 3_656 ?
Br1 Pb1 I2 95.594(18) . 3_656 ?
I1 Pb1 I2 84.406(18) 3_656 3_656 ?
Br1 Pb1 I2 84.406(18) 3_656 3_656 ?
I3 Pb1 Br2 94.39(2) 3_656 3_656 ?
Br3 Pb1 Br2 94.39(2) 3_656 3_656 ?
Br3 Pb1 Br2 85.61(2) . 3_656 ?
Br1 Pb1 Br2 95.594(18) . 3_656 ?
I1 Pb1 Br2 84.406(18) 3_656 3_656 ?
Br1 Pb1 Br2 84.406(18) 3_656 3_656 ?
I2 Pb1 Br2 0.00(3) 3_656 3_656 ?
I3 Pb1 Br2 85.61(2) 3_656 . ?
Br3 Pb1 Br2 85.61(2) 3_656 . ?
Br3 Pb1 Br2 94.39(2) . . ?
Br1 Pb1 Br2 84.406(18) . . ?
I1 Pb1 Br2 95.594(18) 3_656 . ?
Br1 Pb1 Br2 95.594(18) 3_656 . ?
I2 Pb1 Br2 180.0 3_656 . ?
Br2 Pb1 Br2 180.0 3_656 . ?
I3 Pb2 Br3 0.00(4) 3_656 3_656 ?
I3 Pb2 I3 180.00(3) 3_656 1_655 ?
Br3 Pb2 I3 180.00(3) 3_656 1_655 ?
I3 Pb2 Br3 180.00(3) 3_656 1_655 ?
Br3 Pb2 Br3 180.00(3) 3_656 1_655 ?
I3 Pb2 Br3 0.000(19) 1_655 1_655 ?
I3 Pb2 Br1 85.07(2) 3_656 . ?
Br3 Pb2 Br1 85.07(2) 3_656 . ?
I3 Pb2 Br1 94.93(2) 1_655 . ?
Br3 Pb2 Br1 94.93(2) 1_655 . ?
I3 Pb2 Br1 94.93(2) 3_656 3_756 ?
Br3 Pb2 Br1 94.93(2) 3_656 3_756 ?
I3 Pb2 Br1 85.07(2) 1_655 3_756 ?
Br3 Pb2 Br1 85.07(2) 1_655 3_756 ?
Br1 Pb2 Br1 180.0 . 3_756 ?
I3 Pb2 I1 94.93(2) 3_656 3_756 ?
Br3 Pb2 I1 94.93(2) 3_656 3_756 ?
I3 Pb2 I1 85.07(2) 1_655 3_756 ?
Br3 Pb2 I1 85.07(2) 1_655 3_756 ?
Br1 Pb2 I1 180.0 . 3_756 ?
Br1 Pb2 I1 0.00(2) 3_756 3_756 ?
I3 Pb2 Br2 95.133(19) 3_656 3_756 ?
Br3 Pb2 Br2 95.133(19) 3_656 3_756 ?
I3 Pb2 Br2 84.867(19) 1_655 3_756 ?
Br3 Pb2 Br2 84.867(19) 1_655 3_756 ?
Br1 Pb2 Br2 96.232(18) . 3_756 ?
Br1 Pb2 Br2 83.768(18) 3_756 3_756 ?
I1 Pb2 Br2 83.768(18) 3_756 3_756 ?
I3 Pb2 I2 95.133(19) 3_656 3_756 ?
Br3 Pb2 I2 95.133(19) 3_656 3_756 ?
I3 Pb2 I2 84.867(19) 1_655 3_756 ?
Br3 Pb2 I2 84.867(19) 1_655 3_756 ?
Br1 Pb2 I2 96.232(18) . 3_756 ?
Br1 Pb2 I2 83.768(18) 3_756 3_756 ?
I1 Pb2 I2 83.768(18) 3_756 3_756 ?
Br2 Pb2 I2 0.00(3) 3_756 3_756 ?
I3 Pb2 Br2 84.867(19) 3_656 . ?
Br3 Pb2 Br2 84.867(19) 3_656 . ?
I3 Pb2 Br2 95.133(19) 1_655 . ?
Br3 Pb2 Br2 95.133(19) 1_655 . ?
Br1 Pb2 Br2 83.768(17) . . ?
Br1 Pb2 Br2 96.232(18) 3_756 . ?
I1 Pb2 Br2 96.232(18) 3_756 . ?
Br2 Pb2 Br2 180.0 3_756 . ?
I2 Pb2 Br2 180.0 3_756 . ?
C1 N1 C7 111.5(7) . . ?
C1 N1 C5 107.6(7) . . ?
C7 N1 C5 109.6(7) . . ?
C1 N1 C3 111.1(7) . . ?
C7 N1 C3 107.1(6) . . ?
C5 N1 C3 110.0(7) . . ?
Pb1 Br1 Pb2 76.702(16) . . ?
Pb1 Br2 Pb2 76.223(16) . . ?
Pb1 Br3 Pb2 79.851(19) . 1_455 ?
N1 C1 C2 114.4(7) . . ?
N1 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
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 . . ?
C4 C3 N1 115.2(8) . . ?
C4 C3 H3A 108.5 . . ?
N1 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
N1 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
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 . . ?
C6 C5 N1 116.8(8) . . ?
C6 C5 H5A 108.1 . . ?
N1 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
N1 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 115.5(7) . . ?
N1 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C9 C8 C7 109.4(8) . . ?
C9 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         4.560
_refine_diff_density_min         -3.864
_refine_diff_density_rms         0.529
