# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_am_a
_database_code_depnum_ccdc_archive 'CCDC 2210029'
loop_
_audit_author_name
_audit_author_address
'Elaheh Sadrollahi'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2022-09-28 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
'2,6-diammoniumnaphthalene tetraiodoplumbate(II)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10H12N2, Pb1 I4'
_chemical_formula_sum            'C10 H12 I4 N2 Pb'
_chemical_formula_weight         875.01

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

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

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

_cell_length_a                   12.000(4)
_cell_length_b                   18.768(7)
_cell_length_c                   8.072(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.396(7)
_cell_angle_gamma                90
_cell_volume                     1775.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8805
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      28.41

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.273
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   0.1343
_exptl_transmission_factor_max   0.3343
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    16.442
_shelx_estimated_absorpt_T_min   0.044
_shelx_estimated_absorpt_T_max   0.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_device       'Bruker AXS Kappa APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17415
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.738
_diffrn_reflns_theta_max         28.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4358
_reflns_number_gt                3951
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0279P)²+1.0280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00265(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4358
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0568
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.09283(2) 0.53745(2) 0.27984(2) 0.03050(6) Uani 1 1 d . . . . .
I1 I 0.33038(3) 0.53298(2) 0.50544(4) 0.04663(9) Uani 1 1 d . . . . .
I2 I 0.11824(2) 0.68986(2) 0.14154(4) 0.03914(8) Uani 1 1 d . . . . .
I3 I 0.17428(2) 0.46476(2) -0.02707(4) 0.03511(8) Uani 1 1 d . . . . .
I4 I 0.02629(2) 0.38374(2) 0.43053(3) 0.03306(8) Uani 1 1 d . . . . .
C1 C 0.7394(3) 0.7693(2) 1.2514(5) 0.0297(8) Uani 1 1 d . . . . .
N1 N 0.8532(3) 0.78434(19) 1.3601(4) 0.0356(8) Uani 1 1 d . . . . .
H1A H 0.880348 0.744360 1.418906 0.053 Uiso 1 1 calc R U . . .
H1B H 0.846981 0.819931 1.434147 0.053 Uiso 1 1 calc R U . . .
H1C H 0.902006 0.797924 1.293936 0.053 Uiso 1 1 calc R U . . .
C2 C 0.6763(4) 0.8274(2) 1.1723(6) 0.0364(9) Uani 1 1 d . . . . .
H2A H 0.705514 0.874521 1.189712 0.044 Uiso 1 1 calc R U . . .
C3 C 0.5715(4) 0.8149(2) 1.0693(6) 0.0358(9) Uani 1 1 d . . . . .
H3A H 0.528354 0.853645 1.013009 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5268(3) 0.7454(2) 1.0459(5) 0.0285(8) Uani 1 1 d . . . . .
C5 C 0.4182(3) 0.7317(2) 0.9412(5) 0.0341(8) Uani 1 1 d . . . . .
H5A H 0.373729 0.769455 0.882631 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3782(3) 0.6634(2) 0.9257(5) 0.0332(8) Uani 1 1 d . . . . .
N6 N 0.2647(3) 0.6482(2) 0.8174(5) 0.0420(9) Uani 1 1 d . . . . .
H6A H 0.219548 0.627465 0.880984 0.063 Uiso 1 1 calc R U . . .
H6B H 0.272631 0.618198 0.732128 0.063 Uiso 1 1 calc R U . . .
H6C H 0.232095 0.689637 0.772455 0.063 Uiso 1 1 calc R U . . .
C7 C 0.4392(4) 0.6062(2) 1.0102(7) 0.0438(11) Uani 1 1 d . . . . .
H7A H 0.407951 0.559522 0.997909 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5451(4) 0.6180(2) 1.1116(6) 0.0402(10) Uani 1 1 d . . . . .
H8A H 0.587375 0.579354 1.169677 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5913(3) 0.6877(2) 1.1300(5) 0.0292(8) Uani 1 1 d . . . . .
C10 C 0.7003(3) 0.7012(2) 1.2340(5) 0.0312(8) Uani 1 1 d . . . . .
H10A H 0.745267 0.663203 1.290587 0.037 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 I1 3.0365(9) . ?
Pb1 I2 3.1093(10) . ?
Pb1 I3 3.1612(8) . ?
Pb1 I4 3.2950(9) . ?
Pb1 I4 3.3364(8) 3_566 ?
Pb1 I3 3.4104(10) 3_565 ?
C1 C10 1.359(5) . ?
C1 C2 1.401(6) . ?
C1 N1 1.483(5) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C2 C3 1.371(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.407(6) . ?
C3 H3A 0.9500 . ?
C4 C9 1.417(5) . ?
C4 C5 1.417(6) . ?
C5 C6 1.364(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.392(6) . ?
C6 N6 1.480(5) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
C7 C8 1.373(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.415(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.416(6) . ?
C10 H10A 0.9500 . ?

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
I1 Pb1 I2 95.103(13) . . ?
I1 Pb1 I3 92.85(2) . . ?
I2 Pb1 I3 92.58(2) . . ?
I1 Pb1 I4 91.438(15) . . ?
I2 Pb1 I4 171.206(9) . . ?
I3 Pb1 I4 92.96(2) . . ?
I1 Pb1 I4 94.61(2) . 3_566 ?
I2 Pb1 I4 86.19(2) . 3_566 ?
I3 Pb1 I4 172.525(9) . 3_566 ?
I4 Pb1 I4 87.44(2) . 3_566 ?
I1 Pb1 I3 177.716(9) . 3_565 ?
I2 Pb1 I3 87.043(12) . 3_565 ?
I3 Pb1 I3 86.27(2) . 3_565 ?
I4 Pb1 I3 86.507(14) . 3_565 ?
I4 Pb1 I3 86.31(2) 3_566 3_565 ?
Pb1 I3 Pb1 93.73(2) . 3_565 ?
Pb1 I4 Pb1 92.56(2) . 3_566 ?
C10 C1 C2 123.0(4) . . ?
C10 C1 N1 119.6(4) . . ?
C2 C1 N1 117.4(3) . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C9 119.4(4) . . ?
C3 C4 C5 121.6(4) . . ?
C9 C4 C5 119.0(4) . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C5 C6 C7 122.8(4) . . ?
C5 C6 N6 119.7(4) . . ?
C7 C6 N6 117.5(4) . . ?
C6 N6 H6A 109.5 . . ?
C6 N6 H6B 109.5 . . ?
H6A N6 H6B 109.5 . . ?
C6 N6 H6C 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C8 C7 C6 119.3(4) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C8 C9 C10 121.2(4) . . ?
C8 C9 C4 119.6(4) . . ?
C10 C9 C4 119.1(4) . . ?
C1 C10 C9 118.9(4) . . ?
C1 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?

_refine_diff_density_max         1.304
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.152



####################################################################### 
# 
# 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_1b1_a
_database_code_depnum_ccdc_archive 'CCDC 2210030'
loop_
_audit_author_name
_audit_author_address
'Elaheh Sadrollahi'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2022-09-28 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        '1-Naphthylammonium triiodoplumbate(II)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20H20N2, Pb2 I6'
_chemical_formula_sum            'C80 H80 I24 N8 Pb8'
_chemical_formula_weight         5856.64

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

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

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

_cell_length_a                   15.387(3)
_cell_length_b                   7.8556(14)
_cell_length_c                   25.135(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3038.3(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8505
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.09

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.201
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   0.0361
_exptl_transmission_factor_max   0.1126
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    17.176
_shelx_estimated_absorpt_T_min   0.044
_shelx_estimated_absorpt_T_max   0.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_device       'Bruker AXS Kappa APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54306
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.092
_diffrn_reflns_theta_max         23.381
_diffrn_reflns_theta_full        23.381
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             2199
_reflns_number_gt                2142
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0154P)²+126.1838P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00265(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2199
_refine_ls_number_parameters     137
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_restrained_S_all      1.200
_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
C8 C 0.5685(9) 0.5426(18) 0.2719(5) 0.025(3) Uani 1 1 d . U . . .
H8A H 0.548024 0.655428 0.266623 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6702(8) 0.0508(18) 0.2976(5) 0.024(3) Uani 1 1 d . U . . .
H4A H 0.698784 -0.007848 0.269563 0.029 Uiso 1 1 calc R U . . .
Pb1 Pb 0.25120(3) 0.59936(5) 0.44318(2) 0.01243(15) Uani 1 1 d . U . . .
I1 I 0.33381(5) 0.35743(10) 0.35811(3) 0.0141(2) Uani 1 1 d . U . . .
N1 N 0.5384(6) 0.2989(13) 0.4233(4) 0.015(2) Uani 1 1 d . U . . .
H1A H 0.482847 0.319514 0.412646 0.022 Uiso 1 1 calc R U . . .
H1B H 0.564403 0.398832 0.432346 0.022 Uiso 1 1 calc R U . . .
H1C H 0.537860 0.228111 0.451953 0.022 Uiso 1 1 calc R U . . .
C10 C 0.5931(7) 0.3043(16) 0.3305(5) 0.014(2) Uani 1 1 d . U . . .
I2 I 0.08478(5) 0.35586(10) 0.44217(3) 0.0156(2) Uani 1 1 d . U . . .
C9 C 0.5621(8) 0.4693(16) 0.3212(5) 0.018(2) Uani 1 1 d . U . . .
H9A H 0.536232 0.531315 0.349507 0.022 Uiso 1 1 calc R U . . .
I3 I 0.33775(5) 0.35765(10) 0.52985(3) 0.0191(2) Uani 1 1 d . U . . .
C6 C 0.6378(9) 0.2943(18) 0.2377(5) 0.025(3) Uani 1 1 d . U . . .
H6A H 0.663497 0.234308 0.208870 0.030 Uiso 1 1 calc R U . . .
C1 C 0.5874(7) 0.2177(16) 0.3791(5) 0.014(2) Uani 1 1 d . U . . .
C7 C 0.6053(9) 0.4523(18) 0.2290(5) 0.025(3) Uani 1 1 d . U . . .
H7A H 0.607346 0.501436 0.194500 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6344(8) 0.2162(17) 0.2882(5) 0.018(2) Uani 1 1 d . U . . .
C2 C 0.6221(8) 0.0598(17) 0.3881(5) 0.020(2) Uani 1 1 d . U . . .
H2A H 0.617974 0.007956 0.422117 0.024 Uiso 1 1 calc R U . . .
C3 C 0.6635(9) -0.0231(16) 0.3463(6) 0.025(3) Uani 1 1 d . U . . .
H3A H 0.687542 -0.133076 0.351849 0.030 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
C8 C9 1.369(18) . ?
C8 C7 1.41(2) . ?
C8 H8A 0.9500 . ?
C4 C3 1.358(19) . ?
C4 C5 1.431(19) . ?
C4 H4A 0.9500 . ?
Pb1 I1 3.1305(9) . ?
Pb1 I3 3.1820(10) . ?
Pb1 I2 3.1964(10) . ?
Pb1 I1 3.2238(9) 8_665 ?
Pb1 I2 3.2297(10) 8_665 ?
Pb1 I3 3.2767(10) 8_665 ?
N1 C1 1.486(15) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C10 C9 1.400(18) . ?
C10 C1 1.402(17) . ?
C10 C5 1.419(17) . ?
C9 H9A 0.9500 . ?
C6 C7 1.36(2) . ?
C6 C5 1.411(19) . ?
C6 H6A 0.9500 . ?
C1 C2 1.369(18) . ?
C7 H7A 0.9500 . ?
C2 C3 1.391(19) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?

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
C9 C8 C7 120.6(13) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C3 C4 C5 120.5(12) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
I1 Pb1 I3 86.30(3) . . ?
I1 Pb1 I2 87.51(3) . . ?
I3 Pb1 I2 89.06(3) . . ?
I1 Pb1 I1 95.36(3) . 8_665 ?
I3 Pb1 I1 177.67(3) . 8_665 ?
I2 Pb1 I1 92.64(2) . 8_665 ?
I1 Pb1 I2 93.21(2) . 8_665 ?
I3 Pb1 I2 92.90(3) . 8_665 ?
I2 Pb1 I2 177.95(3) . 8_665 ?
I1 Pb1 I2 85.38(2) 8_665 8_665 ?
I1 Pb1 I3 178.58(3) . 8_665 ?
I3 Pb1 I3 95.11(3) . 8_665 ?
I2 Pb1 I3 92.36(2) . 8_665 ?
I1 Pb1 I3 83.23(3) 8_665 8_665 ?
I2 Pb1 I3 86.86(3) 8_665 8_665 ?
Pb1 I1 Pb1 76.35(2) . 8_655 ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C9 C10 C1 125.0(11) . . ?
C9 C10 C5 118.6(11) . . ?
C1 C10 C5 116.4(11) . . ?
Pb1 I2 Pb1 75.36(2) . 8_655 ?
C8 C9 C10 121.0(12) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
Pb1 I3 Pb1 74.90(2) . 8_655 ?
C7 C6 C5 121.9(13) . . ?
C7 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
C2 C1 C10 123.9(11) . . ?
C2 C1 N1 117.7(11) . . ?
C10 C1 N1 118.4(11) . . ?
C6 C7 C8 119.1(12) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
C6 C5 C10 118.6(12) . . ?
C6 C5 C4 122.0(12) . . ?
C10 C5 C4 119.5(12) . . ?
C1 C2 C3 118.6(12) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C4 C3 C2 121.0(12) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?

_refine_diff_density_max         2.597
_refine_diff_density_min         -2.005
_refine_diff_density_rms         0.236



