# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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. 
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data_ly_qj_0113_2
_database_code_depnum_ccdc_archive 'CCDC 2486626'
loop_
_audit_author_name
_audit_author_address
'Li Yao'
;FJIRSM
China
;
_audit_update_record             
;
2025-09-09 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2025-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H14 I6 N2 Pb2'
_chemical_formula_sum            'C4 H14 I6 N2 Pb2'
_chemical_formula_weight         1265.95
_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      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.9786(7)
_cell_length_b                   17.5359(13)
_cell_length_c                   6.4660(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1018.06(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2647
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      30.297
_cell_measurement_theta_min      2.549
_shelx_estimated_absorpt_T_max   0.149
_shelx_estimated_absorpt_T_min   0.114
_exptl_absorpt_coefficient_mu    25.593
_exptl_absorpt_correction_T_max  0.0158
_exptl_absorpt_correction_T_min  0.0005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1561 before and 0.0853 after correction.
The Ratio of minimum to maximum transmission is 0.0316.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8887
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.047
_diffrn_reflns_theta_min         2.323
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1327
_reflns_number_total             1755
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.975
_refine_diff_density_min         -2.222
_refine_diff_density_rms         0.464
_refine_ls_extinction_coef       0.0065(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1755
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1234P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(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
 1.51 with sigma of 0.002
 N2-C4
 1.508 with sigma of 0.002
 C2-C1
 1.516 with sigma of 0.002
 C3-C2
 1.522 with sigma of 0.002
 N2-C3
 1.497 with sigma of 0.002
 C3-C4
 2.32 with sigma of 0.002
 N1-C2
 2.347 with sigma of 0.002
 C1-C3
 2.374 with sigma of 0.002
 C2-N2
 2.347 with sigma of 0.002
3. Restrained planarity
 N1, N2, C1, C2, C3, C4
 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: N1(0.25) H1A(0.25) H1B(0.25) H1C(0.25) N2(0.25) H2A(0.25)
 H2B(0.25) C1(0.25) H1D(0.25) H1E(0.25) C2(0.25) H2C(0.25) H2D(0.25) C3(0.25)
 H3A(0.25) H3B(0.25) C4(0.25) H4A(0.25) H4B(0.25) H4C(0.25)
6.a Riding coordinates:
 C4(H4A,H4B,H4C)
6.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C1(H1D,H1E), C2(H2C,H2D), C3(H3A,H3B)
6.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.55418(6) 0.37162(3) 1.000000 0.0630(3) Uani 1 2 d S T P . .
I1 I 0.25894(11) 0.47273(6) 1.000000 0.0719(4) Uani 1 2 d S T P . .
I2 I 0.55473(14) 0.37261(8) 0.500000 0.0870(5) Uani 1 2 d S T P . .
I3 I 0.36563(18) 0.21789(9) 1.000000 0.1055(6) Uani 1 2 d S T P . .
N1 N 0.083(2) 0.3547(9) 0.5387(19) 0.116(11) Uani 0.25 1 d D U P A -1
H1A H 0.007160 0.337609 0.463333 0.139 Uiso 0.25 1 calc R U P A -1
H1B H 0.058772 0.353318 0.672068 0.139 Uiso 0.25 1 calc R U P A -1
H1C H 0.162478 0.325301 0.517114 0.139 Uiso 0.25 1 calc R U P A -1
N2 N -0.1286(19) 0.5994(9) 0.5442(19) 0.117(9) Uani 0.25 1 d D U P A -1
H2A H -0.144112 0.595441 0.679710 0.141 Uiso 0.25 1 calc R U P A -1
H2B H -0.207587 0.581672 0.476512 0.141 Uiso 0.25 1 calc R U P A -1
C1 C 0.1187(17) 0.4357(9) 0.4769(17) 0.110(9) Uani 0.25 1 d D U P A -1
H1D H 0.135918 0.439841 0.329214 0.132 Uiso 0.25 1 calc R U P A -1
H1E H 0.205059 0.454840 0.550556 0.132 Uiso 0.25 1 calc R U P A -1
C2 C -0.0219(15) 0.4772(8) 0.5409(14) 0.112(9) Uani 0.25 1 d D U P A -1
H2C H -0.039034 0.472767 0.688522 0.134 Uiso 0.25 1 calc R U P A -1
H2D H -0.108115 0.457782 0.467376 0.134 Uiso 0.25 1 calc R U P A -1
C3 C 0.0112(16) 0.5594(8) 0.4800(15) 0.114(9) Uani 0.25 1 d D U P A -1
H3A H 0.097120 0.578982 0.553664 0.136 Uiso 0.25 1 calc R U P A -1
H3B H 0.027996 0.563988 0.332380 0.136 Uiso 0.25 1 calc R U P A -1
C4 C -0.093(3) 0.6804(9) 0.483(2) 0.113(11) Uani 0.25 1 d D U P A -1
H4A H -0.161488 0.696648 0.377173 0.170 Uiso 0.25 1 d R U P A -1
H4B H 0.006732 0.682928 0.430413 0.170 Uiso 0.25 1 d R U P A -1
H4C H -0.102498 0.713098 0.600952 0.170 Uiso 0.25 1 d R U P A -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 3.1892(11) . ?
Pb1 I1 3.2038(11) 5_667 ?
Pb1 I2 3.2331(2) 1_556 ?
Pb1 I2 3.2331(2) . ?
Pb1 I3 3.1833(14) . ?
Pb1 I3 3.2068(13) 7_665 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.510(2) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C3 1.497(2) . ?
N2 C4 1.508(2) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 C2 1.516(2) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C2 C3 1.522(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9598 . ?
C4 H4B 0.9602 . ?
C4 H4C 0.9599 . ?

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 I1 87.80(3) . 5_667 ?
I1 Pb1 I2 89.90(3) . 1_556 ?
I1 Pb1 I2 89.69(3) 5_667 1_556 ?
I1 Pb1 I2 89.69(3) 5_667 . ?
I1 Pb1 I2 89.90(3) . . ?
I1 Pb1 I3 175.53(4) . 7_665 ?
I1 Pb1 I3 87.72(4) 5_667 7_665 ?
I2 Pb1 I2 179.36(5) . 1_556 ?
I3 Pb1 I1 179.45(4) . 5_667 ?
I3 Pb1 I1 91.65(4) . . ?
I3 Pb1 I2 90.31(3) . . ?
I3 Pb1 I2 90.31(3) . 1_556 ?
I3 Pb1 I2 90.07(2) 7_665 . ?
I3 Pb1 I2 90.07(2) 7_665 1_556 ?
I3 Pb1 I3 92.822(18) . 7_665 ?
Pb1 I1 Pb1 92.20(3) . 5_667 ?
Pb1 I2 Pb1 179.36(6) 1_554 . ?
Pb1 I3 Pb1 151.43(7) . 7_565 ?
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 . . ?
H2A N2 H2B 109.4 . . ?
C3 N2 H2A 111.5 . . ?
C3 N2 H2B 111.5 . . ?
C3 N2 C4 101.11(18) . . ?
C4 N2 H2A 111.5 . . ?
C4 N2 H2B 111.5 . . ?
N1 C1 H1D 111.4 . . ?
N1 C1 H1E 111.4 . . ?
N1 C1 C2 101.76(18) . . ?
H1D C1 H1E 109.3 . . ?
C2 C1 H1D 111.4 . . ?
C2 C1 H1E 111.4 . . ?
C1 C2 H2C 111.2 . . ?
C1 C2 H2D 111.2 . . ?
C1 C2 C3 102.80(18) . . ?
H2C C2 H2D 109.1 . . ?
C3 C2 H2C 111.2 . . ?
C3 C2 H2D 111.2 . . ?
N2 C3 C2 102.07(18) . . ?
N2 C3 H3A 111.4 . . ?
N2 C3 H3B 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
N1 C1 C2 C3 180.00(3) . . . . ?
C1 C2 C3 N2 180.00(3) . . . . ?
C4 N2 C3 C2 180.00(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
