# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_a
_database_code_depnum_ccdc_archive 'CCDC 2059479'
loop_
_audit_author_name
_audit_author_address
'Xiaoqi Li'
;Fujian Institute of Research of the Structure of Matter
China
;
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-01-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I7 Pb2, C8 H24 N2, C H6 N'
_chemical_formula_sum            'C9 H30 I7 N3 Pb2'
_chemical_formula_weight         1483.04
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_H-M_alt        'P 42/m n m'
_space_group_name_Hall           '-P 4n 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, z'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'y-1/2, -x-1/2, -z-1/2'
'x, y, -z'
'-y-1/2, x-1/2, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'

_cell_length_a                   8.9753(7)
_cell_length_b                   8.9753(7)
_cell_length_c                   37.215(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2997.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2316
_cell_measurement_temperature    269.15
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      3.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.425
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            13302
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.068
_diffrn_reflns_theta_max         23.068
_diffrn_reflns_theta_min         2.334
_diffrn_ambient_temperature      269.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                829
_reflns_number_total             1183
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1183
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+67.8178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1225
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C1
 1.48 with sigma of 0.02
 C3-C2 = C4-C2 = C5-C4
 1.48 with sigma of 0.02
 N2-C2
 1.47 with sigma of 0.02
 C2-C5 = C3-C4
 2.5 with sigma of 0.04
 C3-C5
 3 with sigma of 0.04
 N2-C4 \\sim N2-C3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2 \\sim N2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
N1 \\sim C1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Fixed Sof: H2(0.5) N2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C3(0.5) H3A(0.5)
 H3B(0.5) H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5)
 N1(0.25) H1A(0.25) H1B(0.25) H1C(0.25) C1(0.25) H1D(0.25) H1E(0.25) H1F(0.25)
5.a Ternary CH refined with riding coordinates:
 C2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
5.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), N1(H1A,H1B,H1C), C1(H1D,
 H1E,H1F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.75085(3) 0.24915(3) 0.58598(2) 0.05370(10) Uani 1 2 d S T P . .
I1 I 1.000000 0.000000 0.56706(3) 0.0676(3) Uani 1 4 d S T P . .
I2 I 1.000000 0.500000 0.58526(2) 0.0690(2) Uani 1 2 d S T P . .
I3 I 0.70910(10) 0.29090(10) 0.500000 0.0858(4) Uani 1 4 d S T P . .
I4 I 0.500000 0.500000 0.59919(3) 0.0675(3) Uani 1 4 d S T P . .
I5 I 0.81353(8) 0.18647(8) 0.66649(2) 0.0950(3) Uani 1 2 d S T P . .
C2 C 0.7420(7) -0.2580(7) 0.68033(19) 0.1347(19) Uani 1 2 d DS TU P . .
H2 H 0.781474 -0.173320 0.693983 0.162 Uiso 0.5 1 calc R U P A .
N2 N 0.7775(9) -0.2175(13) 0.64295(18) 0.107(3) Uani 0.5 1 d D U P A -1
H2A H 0.696695 -0.228650 0.629351 0.128 Uiso 0.5 1 calc R U P A -1
H2B H 0.849797 -0.276312 0.634794 0.128 Uiso 0.5 1 calc R U P A -1
H2C H 0.807417 -0.123001 0.642113 0.128 Uiso 0.5 1 calc R U P A -1
C3 C 0.8288(10) -0.3833(9) 0.6943(2) 0.135(4) Uani 0.5 1 d D U P A -1
H3A H 0.843623 -0.370920 0.719632 0.202 Uiso 0.5 1 calc R U P A -1
H3B H 0.923629 -0.386741 0.682382 0.202 Uiso 0.5 1 calc R U P A -1
H3C H 0.775900 -0.474540 0.689913 0.202 Uiso 0.5 1 calc R U P A -1
C4 C 0.5831(7) -0.2540(19) 0.68892(18) 0.139(2) Uani 0.5 1 d D U P A -1
H4A H 0.534477 -0.340150 0.678401 0.166 Uiso 0.5 1 calc R U P A -1
H4B H 0.538892 -0.165364 0.678486 0.166 Uiso 0.5 1 calc R U P A -1
C5 C 0.5576(15) -0.254(2) 0.7284(2) 0.153(5) Uani 0.5 1 d D U P A -1
H5A H 0.453440 -0.239592 0.733212 0.229 Uiso 0.5 1 calc R U P A -1
H5B H 0.613491 -0.174178 0.739183 0.229 Uiso 0.5 1 calc R U P A -1
H5C H 0.589402 -0.347140 0.738360 0.229 Uiso 0.5 1 calc R U P A -1
N1 N 1.260(2) 0.2784(10) 0.5118(5) 0.1239(7) Uani 0.25 1 d D U P B -1
H1A H 1.317259 0.343378 0.500142 0.149 Uiso 0.25 1 calc R U P B -1
H1B H 1.277939 0.284506 0.535265 0.149 Uiso 0.25 1 calc R U P B -1
H1C H 1.164620 0.299003 0.507588 0.149 Uiso 0.25 1 calc R U P B -1
C1 C 1.294(2) 0.1259(10) 0.4991(7) 0.1177(7) Uani 0.25 1 d D U P B -1
H1D H 1.202700 0.076340 0.492742 0.177 Uiso 0.25 1 calc R U P B -1
H1E H 1.342691 0.071330 0.517905 0.177 Uiso 0.25 1 calc R U P B -1
H1F H 1.357699 0.130977 0.478478 0.177 Uiso 0.25 1 calc R U P B -1


_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 3.2400(5) . ?
Pb1 I2 3.1734(2) 15_665 ?
Pb1 I2 3.1734(3) . ?
Pb1 I3 3.2434(5) . ?
Pb1 I4 3.2218(5) . ?
Pb1 I5 3.0999(9) . ?
C2 H2 0.9800 16_645 ?
C2 H2 0.9800 . ?
C2 N2 1.473(9) . ?
C2 C3 1.463(8) . ?
C2 C4 1.463(8) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.488(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.479(14) . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 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
I1 Pb1 I3 86.85(3) . . ?
I2 Pb1 I1 90.084(7) . . ?
I2 Pb1 I1 90.084(7) 15_665 . ?
I2 Pb1 I2 178.95(3) . 15_665 ?
I2 Pb1 I3 89.488(14) . . ?
I2 Pb1 I3 89.487(14) 15_665 . ?
I2 Pb1 I4 89.882(7) 15_665 . ?
I2 Pb1 I4 89.882(7) . . ?
I4 Pb1 I1 176.22(3) . . ?
I4 Pb1 I3 89.37(3) . . ?
I5 Pb1 I1 87.68(3) . . ?
I5 Pb1 I2 90.522(14) . 15_665 ?
I5 Pb1 I2 90.521(14) . . ?
I5 Pb1 I3 174.53(3) . . ?
I5 Pb1 I4 96.09(3) . . ?
Pb1 I1 Pb1 154.89(4) . 3_755 ?
Pb1 I2 Pb1 179.02(3) . 3_765 ?
Pb1 I3 Pb1 161.20(5) . 11_556 ?
Pb1 I4 Pb1 162.45(4) 3_665 . ?
H2 C2 H2 34.0 . 16_645 ?
N2 C2 H2 102.7 . . ?
N2 C2 H2 103.5(5) . 16_645 ?
C3 C2 H2 71.4(5) . 16_645 ?
C3 C2 H2 102.7 . . ?
C3 C2 N2 114.2(6) . . ?
C4 C2 H2 129.4(5) . 16_645 ?
C4 C2 H2 102.7 . . ?
C4 C2 N2 114.3(6) . . ?
C4 C2 C3 117.4(9) . . ?
C2 N2 H2A 109.5 . . ?
C2 N2 H2B 109.5 . . ?
C2 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C2 C3 H2 38.9(2) . 16_645 ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H2 83.9 . 16_645 ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H2 92.3 . 16_645 ?
H3B C3 H3C 109.5 . . ?
H3C C3 H2 147.7 . 16_645 ?
C2 C4 H4A 109.3 . . ?
C2 C4 H4B 109.3 . . ?
C2 C4 C5 111.5(7) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
N1 C1 H1F 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 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
N2 C2 C4 C5 -164.1(12) . . . . ?
C3 C2 C4 C5 58.2(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
