# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_mo_xzy107t220k_0ma_h
_database_code_depnum_ccdc_archive 'CCDC 2353249'
loop_
_audit_author_name
_audit_author_address
'Jingtian Zhang'
;ShanghaiTech University
China
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I7 Pb2, 2(C5 H14 N), C H6 N3'
_chemical_formula_sum            'C11 H34 I7 N5 Pb2'
_chemical_formula_weight         1539.11
_chemical_absolute_configuration ?
_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           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   42.466(3)
_cell_length_b                   9.0662(6)
_cell_length_c                   9.0525(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3485.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1593
_cell_measurement_temperature    320.01
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.856
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.933
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    flaky
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_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  0.0402
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14267
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.297
_diffrn_ambient_temperature      320.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    0.835
_reflns_Friedel_fraction_max     0.818
_reflns_number_gt                1745
_reflns_number_total             3714
_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 1.5 (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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.410
_refine_diff_density_min         -1.643
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 
;
 Flack x determined using 569 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.44(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3714
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0588P)²+38.2898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1653
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N1-C1 = N3-C1 = N2-C1
 1.35 with sigma of 0.02
 C4-C5 = C6-C5 = C2-C5 = C2-C3
 1.5 with sigma of 0.02
 N4-C3
 1.5 with sigma of 0.02
 N3-N1
 2.3 with sigma of 0.04
 N2-N3
 2.3 with sigma of 0.04
 N2-N1
 2.3 with sigma of 0.04
 C3-C5
 2.121 with sigma of 0.04
 C6-C2
 2.121 with sigma of 0.04
 C4-C6
 2.121 with sigma of 0.04
 C2-C4
 2.13 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C1 \\sim C5 \\sim C3 \\sim C2 \\sim C6 \\sim C4 \\sim N4 \\sim N3 \\sim N1
\\sim N2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C1) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C5(H2)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H8A,H8B)
3.c X=CH2 refined with riding coordinates:
 N3(H1A,H1B), N1(H3C,H3D), N2(H12A,H12B)
3.d Idealised Me refined as rotating group:
 N4(H2A,H2B,H2C), C6(H23A,H23B,H23C), C4(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.57987(2) 0.75021(3) 0.61367(2) 0.08200(9) Uani 1 1 d . . . . .
I2 I 0.500000 0.76425(8) 0.6117(2) 0.1082(3) Uani 1 2 d S T P . .
I3 I 0.57369(2) 0.49955(17) 0.36330(14) 0.1259(3) Uani 1 1 d . . . . .
I1 I 0.58272(2) 0.9998(2) 0.86503(14) 0.1410(3) Uani 1 1 d . . . . .
I4 I 0.65026(2) 0.71498(10) 0.6094(3) 0.1960(5) Uani 1 1 d . . . . .
N4 N 0.6286(2) 0.7208(13) 0.120(2) 0.321(5) Uani 1 1 d D U . . .
H2A H 0.621386 0.657302 0.053641 0.386 Uiso 1 1 calc R U . . .
H2B H 0.614681 0.792876 0.133330 0.386 Uiso 1 1 calc R U . . .
H2C H 0.631750 0.674207 0.205711 0.386 Uiso 1 1 calc R U . . .
N3 N 0.500000 0.1378(12) 0.5013(13) 0.299(5) Uani 1 2 d DS TU P . .
H1A H 0.500000 0.047445 0.530278 0.359 Uiso 1 2 calc R U P . .
H1B H 0.500000 0.157928 0.408489 0.359 Uiso 1 2 calc R U P . .
C1 C 0.500000 0.2456(9) 0.5995(10) 0.289(3) Uani 1 2 d DS TU P . .
N1 N 0.500000 0.3844(10) 0.5490(17) 0.288(5) Uani 1 2 d DS TU P . .
H3C H 0.500000 0.456991 0.610141 0.346 Uiso 1 2 calc R U P . .
H3D H 0.500000 0.400925 0.455471 0.346 Uiso 1 2 calc R U P . .
N2 N 0.500000 0.216(2) 0.7422(10) 0.300(5) Uani 1 2 d DS TU P . .
H12A H 0.500000 0.126453 0.772240 0.360 Uiso 1 2 calc R U P . .
H12B H 0.500000 0.287411 0.805253 0.360 Uiso 1 2 calc R U P . .
C5 C 0.7071(2) 0.8297(11) 0.0886(12) 0.410(2) Uani 1 1 d D U . . .
H2 H 0.700642 0.905637 0.017665 0.492 Uiso 1 1 calc R U . . .
C3 C 0.6586(2) 0.7837(16) 0.0685(16) 0.379(2) Uani 1 1 d D U . . .
H3A H 0.657567 0.890622 0.069407 0.454 Uiso 1 1 calc R U . . .
H3B H 0.662931 0.751493 -0.031625 0.454 Uiso 1 1 calc R U . . .
C2 C 0.6838(2) 0.7311(14) 0.1706(13) 0.395(2) Uani 1 1 d D U . . .
H8A H 0.688332 0.626612 0.162051 0.474 Uiso 1 1 calc R U . . .
H8B H 0.680524 0.759066 0.272909 0.474 Uiso 1 1 calc R U . . .
C6 C 0.7273(3) 0.7006(13) 0.048(2) 0.423(5) Uani 1 1 d D U . . .
H23A H 0.748173 0.734283 0.025284 0.634 Uiso 1 1 calc R U . . .
H23B H 0.718530 0.651557 -0.036264 0.634 Uiso 1 1 calc R U . . .
H23C H 0.728195 0.633073 0.129842 0.634 Uiso 1 1 calc R U . . .
C4 C 0.7250(4) 0.863(2) 0.2274(12) 0.427(5) Uani 1 1 d D U . . .
H24A H 0.726357 0.775342 0.286803 0.640 Uiso 1 1 calc R U . . .
H24B H 0.714371 0.938811 0.281781 0.640 Uiso 1 1 calc R U . . .
H24C H 0.745867 0.895597 0.202493 0.640 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 I2 3.3944(4) . ?
Pb1 I3 3.2203(14) . ?
Pb1 I3 3.2098(14) 3_565 ?
Pb1 I1 3.2112(15) . ?
Pb1 I1 3.1967(15) 3_574 ?
Pb1 I4 3.0064(11) . ?
N4 H2A 0.8900 . ?
N4 H2B 0.8900 . ?
N4 H2C 0.8900 . ?
N4 C3 1.471(14) . ?
N3 H1A 0.8600 . ?
N3 H1B 0.8600 . ?
N3 C1 1.321(13) . ?
C1 N1 1.338(12) . ?
C1 N2 1.319(12) . ?
N1 H3C 0.8600 . ?
N1 H3D 0.8600 . ?
N2 H12A 0.8600 . ?
N2 H12B 0.8600 . ?
C5 H2 0.9800 . ?
C5 C2 1.526(14) . ?
C5 C6 1.497(14) . ?
C5 C4 1.501(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.493(14) . ?
C2 H8A 0.9700 . ?
C2 H8B 0.9700 . ?
C6 H23A 0.9600 . ?
C6 H23B 0.9600 . ?
C6 H23C 0.9600 . ?
C4 H24A 0.9600 . ?
C4 H24B 0.9600 . ?
C4 H24C 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 I2 86.64(3) . . ?
I3 Pb1 I2 87.04(3) 3_565 . ?
I3 Pb1 I3 89.485(8) 3_565 . ?
I3 Pb1 I1 90.07(4) 3_565 . ?
I1 Pb1 I2 90.85(3) . . ?
I1 Pb1 I2 90.43(3) 3_574 . ?
I1 Pb1 I3 177.47(2) . . ?
I1 Pb1 I3 177.47(2) 3_574 3_565 ?
I1 Pb1 I3 90.45(4) 3_574 . ?
I1 Pb1 I1 89.878(8) 3_574 . ?
I4 Pb1 I2 175.92(3) . . ?
I4 Pb1 I3 89.83(5) . . ?
I4 Pb1 I3 90.88(5) . 3_565 ?
I4 Pb1 I1 91.64(5) . 3_574 ?
I4 Pb1 I1 92.66(5) . . ?
Pb1 I2 Pb1 175.66(3) . 4_655 ?
Pb1 I3 Pb1 170.63(3) 3_564 . ?
Pb1 I1 Pb1 175.66(3) 3_575 . ?
H2A N4 H2B 109.5 . . ?
H2A N4 H2C 109.5 . . ?
H2B N4 H2C 109.5 . . ?
C3 N4 H2A 109.5 . . ?
C3 N4 H2B 109.5 . . ?
C3 N4 H2C 109.5 . . ?
H1A N3 H1B 120.0 . . ?
C1 N3 H1A 120.0 . . ?
C1 N3 H1B 120.0 . . ?
N3 C1 N1 117.8(10) . . ?
N2 C1 N3 120.7(11) . . ?
N2 C1 N1 121.5(12) . . ?
C1 N1 H3C 120.0 . . ?
C1 N1 H3D 120.0 . . ?
H3C N1 H3D 120.0 . . ?
C1 N2 H12A 120.0 . . ?
C1 N2 H12B 120.0 . . ?
H12A N2 H12B 120.0 . . ?
C2 C5 H2 123.3 . . ?
C6 C5 H2 123.3 . . ?
C6 C5 C2 91.9(9) . . ?
C6 C5 C4 94.0(11) . . ?
C4 C5 H2 123.3 . . ?
C4 C5 C2 92.2(9) . . ?
N4 C3 H3A 110.2 . . ?
N4 C3 H3B 110.2 . . ?
N4 C3 C2 107.3(12) . . ?
H3A C3 H3B 108.5 . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
C5 C2 H8A 113.9 . . ?
C5 C2 H8B 113.9 . . ?
C3 C2 C5 88.6(9) . . ?
C3 C2 H8A 113.9 . . ?
C3 C2 H8B 113.9 . . ?
H8A C2 H8B 111.1 . . ?
C5 C6 H23A 109.5 . . ?
C5 C6 H23B 109.5 . . ?
C5 C6 H23C 109.5 . . ?
H23A C6 H23B 109.5 . . ?
H23A C6 H23C 109.5 . . ?
H23B C6 H23C 109.5 . . ?
C5 C4 H24A 109.5 . . ?
C5 C4 H24B 109.5 . . ?
C5 C4 H24C 109.5 . . ?
H24A C4 H24B 109.5 . . ?
H24A C4 H24C 109.5 . . ?
H24B C4 H24C 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
N4 C3 C2 C5 -174.7(12) . . . . ?
C6 C5 C2 C3 -120.8(11) . . . . ?
C4 C5 C2 C3 145.2(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
