# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_P212121
_database_code_depnum_ccdc_archive 'CCDC 2061446'
loop_
_audit_author_name
_audit_author_address
'Wei-Qiang Liao'
;Nanchang University
China
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H14 Br3 N Pb'
_chemical_formula_sum            'C6 H14 Br3 N Pb'
_chemical_formula_weight         547.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   8.1775(3)
_cell_length_b                   10.0778(5)
_cell_length_c                   15.5422(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1280.85(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3003
_cell_measurement_theta_min      2.4040
_cell_measurement_theta_max      27.7540

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.837
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    22.484
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.26800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            6254
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.815
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.927
_reflns_number_total             2440
_reflns_number_gt                1972
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.596
_reflns_Friedel_fraction_max     0.820
_reflns_Friedel_fraction_full    0.842

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0239P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0239(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 621 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.058(19)
_chemical_absolute_configuration R
_refine_ls_number_reflns         2440
_refine_ls_number_parameters     102
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.45872(5) 0.75326(6) 0.50191(3) 0.03313(18) Uani 1 1 d . U . . .
Br1 Br 0.67151(18) 0.52731(14) 0.53223(9) 0.0381(4) Uani 1 1 d . U . . .
Br3 Br 0.26511(15) 0.58447(16) 0.39613(9) 0.0430(4) Uani 1 1 d . U . . .
Br2 Br 0.66949(18) 0.81738(17) 0.35406(8) 0.0460(4) Uani 1 1 d . U . . .
N1 N 0.6066(12) 0.3928(12) 0.3248(7) 0.040(3) Uani 1 1 d . U . . .
H1A H 0.5041 0.4050 0.3072 0.047 Uiso 1 1 calc R U . . .
H1B H 0.6183 0.4343 0.3749 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8975(5) 0.4364(4) 0.2917(6) 0.056(5) Uani 1 1 d D U . . .
H4A H 0.9137 0.4867 0.3442 0.068 Uiso 1 1 calc R U . . .
H4B H 0.9711 0.4716 0.2483 0.068 Uiso 1 1 calc R U . . .
C1 C 0.6353(4) 0.2469(9) 0.3379(3) 0.042(3) Uani 1 1 d D U . . .
H1 H 0.6187 0.1998 0.2834 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5107(7) 0.1972(10) 0.4048(4) 0.070(5) Uani 1 1 d D U . . .
H6A H 0.5029 0.2603 0.4510 0.104 Uiso 1 1 calc R U . . .
H6B H 0.5458 0.1131 0.4272 0.104 Uiso 1 1 calc R U . . .
H6C H 0.4056 0.1874 0.3780 0.104 Uiso 1 1 calc R U . . .
C2 C 0.8123(4) 0.2259(8) 0.3689(4) 0.062(5) Uani 1 1 d D U . . .
H2A H 0.8243 0.2639 0.4259 0.074 Uiso 1 1 calc R U . . .
H2B H 0.8340 0.1315 0.3732 0.074 Uiso 1 1 calc R U . . .
C5 C 0.7196(5) 0.4531(15) 0.2610(6) 0.057(4) Uani 1 1 d D U . . .
H5A H 0.6947 0.5466 0.2544 0.068 Uiso 1 1 calc R U . . .
H5B H 0.7056 0.4104 0.2056 0.068 Uiso 1 1 calc R U . . .
C3 C 0.9388(7) 0.2895(3) 0.3082(4) 0.070(5) Uani 1 1 d D U . . .
H3A H 0.9400 0.2418 0.2540 0.083 Uiso 1 1 calc R U . . .
H3B H 1.0468 0.2829 0.3336 0.083 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br3 2.8465(15) . ?
Pb1 Br1 2.9042(15) . ?
Pb1 Br2 2.9443(14) . ?
N1 C5 1.485(13) . ?
N1 C1 1.503(14) . ?
C4 C5 1.54000(14) . ?
C4 C3 1.54000(15) . ?
C1 C6 1.54000(14) . ?
C1 C2 1.54000(15) . ?
C2 C3 1.54000(14) . ?

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 Br1 87.62(4) . . ?
Br3 Pb1 Br2 90.34(4) . . ?
Br1 Pb1 Br2 87.02(4) . . ?
C5 N1 C1 113.2(9) . . ?
C5 C4 C3 111.3(7) . . ?
N1 C1 C6 107.8(7) . . ?
N1 C1 C2 108.9(7) . . ?
C6 C1 C2 111.5(4) . . ?
C3 C2 C1 112.4(4) . . ?
N1 C5 C4 109.7(7) . . ?
C2 C3 C4 110.8(5) . . ?

_refine_diff_density_max         1.304
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.184



####################################################################### 
# 
# 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_P212121_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2061447'
loop_
_audit_author_name
_audit_author_address
'Wei-Qiang Liao'
;Nanchang University
China
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H14 I3 N Pb'
_chemical_formula_sum            'C6 H14 I3 N Pb'
_chemical_formula_weight         688.07

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   8.4005(4)
_cell_length_b                   10.4483(5)
_cell_length_c                   16.0931(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1412.51(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4948
_cell_measurement_theta_min      2.3120
_cell_measurement_theta_max      31.1000

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.236
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    18.460
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.01864
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            6561
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.324
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_full        24.992
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             2408
_reflns_number_gt                2158
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.665
_reflns_Friedel_fraction_max     0.929
_reflns_Friedel_fraction_full    0.929

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0707P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0096(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 770 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(9)
_chemical_absolute_configuration R
_refine_ls_number_reflns         2408
_refine_ls_number_parameters     102
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C -0.0700(7) -0.2878(4) -0.3120(4) 0.086(10) Uani 1 1 d D . . . .
H3A H 0.0369 -0.2830 -0.3346 0.104 Uiso 1 1 calc R U . . .
H3B H -0.0724 -0.2394 -0.2605 0.104 Uiso 1 1 calc R U . . .
C5 C -0.2878(5) -0.442(2) -0.2658(8) 0.084(10) Uani 1 1 d D . . . .
H5A H -0.3149 -0.5322 -0.2608 0.100 Uiso 1 1 calc R U . . .
H5B H -0.3010 -0.4026 -0.2117 0.100 Uiso 1 1 calc R U . . .
C1 C -0.3623(4) -0.2392(11) -0.3430(3) 0.048(5) Uani 1 1 d D . . . .
H1 H -0.3737 -0.1911 -0.2911 0.058 Uiso 1 1 calc R U . . .
Pb1 Pb -0.45498(8) -0.25234(7) -0.00122(4) 0.0370(3) Uani 1 1 d . . . . .
I3 I -0.17185(17) -0.47808(11) -0.03932(8) 0.0403(4) Uani 1 1 d . . . . .
I2 I -0.25111(16) -0.07457(13) -0.10633(8) 0.0453(4) Uani 1 1 d . . . . .
I1 I -0.68362(18) -0.31325(15) -0.15229(8) 0.0491(4) Uani 1 1 d . . . . .
N1 N -0.396(2) -0.3792(18) -0.3276(10) 0.047(4) Uani 1 1 d . . . . .
H1A H -0.4959 -0.3870 -0.3099 0.057 Uiso 1 1 calc R U . . .
H1B H -0.3884 -0.4209 -0.3757 0.057 Uiso 1 1 calc R U . . .
C2 C -0.1893(4) -0.2301(10) -0.3742(3) 0.064(7) Uani 1 1 d D . . . .
H2A H -0.1803 -0.2749 -0.4268 0.077 Uiso 1 1 calc R U . . .
H2B H -0.1627 -0.1410 -0.3838 0.077 Uiso 1 1 calc R U . . .
C4 C -0.1138(5) -0.4284(4) -0.2946(7) 0.070(8) Uani 1 1 d D . . . .
H4A H -0.0437 -0.4622 -0.2521 0.084 Uiso 1 1 calc R U . . .
H4B H -0.0981 -0.4783 -0.3448 0.084 Uiso 1 1 calc R U . . .
C6 C -0.4839(8) -0.1907(12) -0.4073(4) 0.104(12) Uani 1 1 d D . . . .
H6A H -0.4937 -0.2521 -0.4514 0.156 Uiso 1 1 calc R U . . .
H6B H -0.4485 -0.1104 -0.4297 0.156 Uiso 1 1 calc R U . . .
H6C H -0.5855 -0.1794 -0.3810 0.156 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 C4 1.54000(15) . ?
C3 C2 1.54000(14) . ?
C5 N1 1.50(2) . ?
C5 C4 1.54000(15) . ?
C1 N1 1.51(2) . ?
C1 C6 1.54000(14) . ?
C1 C2 1.54000(15) . ?
Pb1 I2 3.0404(14) . ?
Pb1 I3 3.0887(14) 4_445 ?
Pb1 I1 3.1629(15) . ?
Pb1 I3 3.4053(15) . ?
I3 Pb1 3.0888(14) 4_545 ?

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
C4 C3 C2 109.6(6) . . ?
N1 C5 C4 109.5(11) . . ?
N1 C1 C6 107.7(9) . . ?
N1 C1 C2 106.9(9) . . ?
C6 C1 C2 112.8(5) . . ?
I2 Pb1 I3 88.49(4) . 4_445 ?
I2 Pb1 I1 92.14(4) . . ?
I3 Pb1 I1 87.77(4) 4_445 . ?
I2 Pb1 I3 85.96(4) . . ?
I3 Pb1 I3 171.83(5) 4_445 . ?
I1 Pb1 I3 98.42(4) . . ?
Pb1 I3 Pb1 80.45(3) 4_545 . ?
C5 N1 C1 114.9(15) . . ?
C3 C2 C1 112.2(5) . . ?
C3 C4 C5 111.8(10) . . ?

_refine_diff_density_max         1.984
_refine_diff_density_min         -2.047
_refine_diff_density_rms         0.286



