# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2060701'
loop_
_audit_author_name
_audit_author_address
'Jian Zhou'
;Chongqing normal university
China
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H18 I N21 Pb2'
_chemical_formula_sum            'C30 H18 I N21 Pb2'
_chemical_formula_weight         1213.95

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 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+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'x-1/2, y-1/2, -z-1/2'

_cell_length_a                   13.065(4)
_cell_length_b                   15.691(5)
_cell_length_c                   16.493(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3381.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15619
_cell_measurement_theta_min      2.921
_cell_measurement_theta_max      25.498

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.383
_exptl_crystal_F_000             2248
_exptl_transmission_factor_min   0.261
_exptl_transmission_factor_max   0.416
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    10.919
_shelx_estimated_absorpt_T_min   0.247
_shelx_estimated_absorpt_T_max   0.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15619
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.921
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3137
_reflns_number_gt                2254
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0182P)²+20.7082P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3137
_refine_ls_number_parameters     245
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.075
_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 0.31782(2) 0.23187(2) 0.25446(2) 0.01531(11) Uani 1 1 d . . . . .
I1 I 0.000000 0.23413(6) 0.250000 0.0450(2) Uani 1 2 d S T P . .
N5 N 0.5016(6) 0.1262(4) 0.4793(4) 0.0213(15) Uani 1 1 d . U . . .
N11 N 0.500000 0.4752(6) 0.250000 0.029(2) Uani 1 2 d S TU P . .
N2 N 0.7888(7) 0.0148(6) 0.5157(5) 0.048(2) Uani 1 1 d . U . . .
N9 N 0.2030(5) 0.5627(5) 0.2831(5) 0.0292(17) Uani 1 1 d . U . . .
N7 N 0.2089(6) 0.1652(5) 0.5930(4) 0.0319(18) Uani 1 1 d . U . . .
N10 N 0.4486(4) 0.3452(4) 0.2574(4) 0.0170(13) Uani 1 1 d . U . . .
C13 C 0.2959(6) 0.5348(5) 0.2732(5) 0.025(2) Uani 1 1 d . U . . .
H13A H 0.348387 0.573752 0.264423 0.030 Uiso 1 1 calc R U . . .
N8 N 0.2444(5) 0.3972(4) 0.2893(5) 0.0280(17) Uani 1 1 d . U . . .
N4 N 0.4488(5) 0.1900(4) 0.3611(4) 0.0171(15) Uani 1 1 d . U . . .
C15 C 0.4217(6) 0.4233(5) 0.2614(5) 0.0197(17) Uani 1 1 d . U . . .
N3 N 0.5486(5) 0.1695(4) 0.3496(4) 0.0168(15) Uani 1 1 d . U . . .
C14 C 0.3179(6) 0.4528(5) 0.2751(5) 0.0208(18) Uani 1 1 d . U . . .
C4 C 0.6797(6) 0.1021(5) 0.4384(5) 0.0190(18) Uani 1 1 d . U . . .
C12 C 0.1298(6) 0.5078(6) 0.2975(6) 0.030(2) Uani 1 1 d . U . . .
H12A H 0.063083 0.527007 0.304922 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3021(7) 0.1610(6) 0.5607(5) 0.031(2) Uani 1 1 d . U . . .
H8A H 0.356924 0.148441 0.594704 0.037 Uiso 1 1 calc R U . . .
N6 N 0.2483(5) 0.1997(5) 0.4226(4) 0.0257(17) Uani 1 1 d . U . . .
N1 N 0.7571(5) 0.1391(5) 0.4004(5) 0.0345(19) Uani 1 1 d . U . . .
C5 C 0.5774(6) 0.1314(5) 0.4214(5) 0.0188(18) Uani 1 1 d . U . . .
C11 C 0.1499(7) 0.4248(6) 0.3015(6) 0.034(2) Uani 1 1 d . U . . .
H11B H 0.097766 0.386319 0.312850 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6961(7) 0.0389(6) 0.4941(6) 0.035(2) Uani 1 1 d . U . . .
H3A H 0.639872 0.012152 0.517564 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1348(7) 0.1847(6) 0.5379(6) 0.031(2) Uani 1 1 d . U . . .
H10A H 0.067254 0.185858 0.555660 0.037 Uiso 1 1 calc R U . . .
C7 C 0.3227(6) 0.1748(5) 0.4756(5) 0.0188(18) Uani 1 1 d . U . . .
C6 C 0.4244(6) 0.1635(5) 0.4385(5) 0.0179(18) Uani 1 1 d . U . . .
C9 C 0.1543(7) 0.2034(6) 0.4553(5) 0.033(2) Uani 1 1 d . U . . .
H9A H 0.099675 0.218988 0.422298 0.039 Uiso 1 1 calc R U . . .
C2 C 0.8656(8) 0.0544(7) 0.4807(7) 0.052(3) Uani 1 1 d . U . . .
H2A H 0.932159 0.041694 0.496645 0.063 Uiso 1 1 calc R U . . .
C1 C 0.8498(8) 0.1138(7) 0.4214(7) 0.050(3) Uani 1 1 d . U . . .
H1A H 0.906110 0.137068 0.394953 0.060 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 N10 2.467(6) . ?
Pb1 N4 2.540(6) . ?
Pb1 N3 2.637(6) 3_655 ?
Pb1 N9 2.709(7) 6_655 ?
N5 C6 1.345(10) . ?
N5 C5 1.378(10) . ?
N11 C15 1.320(9) . ?
N11 C15 1.320(9) 3_655 ?
N2 C2 1.313(13) . ?
N2 C3 1.319(12) . ?
N9 C13 1.302(10) . ?
N9 C12 1.308(11) . ?
N7 C8 1.331(11) . ?
N7 C10 1.363(11) . ?
N10 C15 1.277(9) . ?
N10 N10 1.364(12) 3_655 ?
C13 C14 1.318(11) . ?
C13 H13A 0.9300 . ?
N8 C14 1.318(10) . ?
N8 C11 1.324(11) . ?
N4 N3 1.356(8) . ?
N4 C6 1.381(10) . ?
C15 C14 1.451(10) . ?
N3 C5 1.378(10) . ?
C4 N1 1.324(10) . ?
C4 C3 1.368(12) . ?
C4 C5 1.441(11) . ?
C12 C11 1.330(13) . ?
C12 H12A 0.9300 . ?
C8 C7 1.446(11) . ?
C8 H8A 0.9300 . ?
N6 C9 1.343(11) . ?
N6 C7 1.364(10) . ?
N1 C1 1.320(12) . ?
C11 H11B 0.9300 . ?
C3 H3A 0.9300 . ?
C10 C9 1.418(12) . ?
C10 H10A 0.9300 . ?
C7 C6 1.474(11) . ?
C9 H9A 0.9300 . ?
C2 C1 1.367(14) . ?
C2 H2A 0.9300 . ?
C1 H1A 0.9300 . ?

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
N10 Pb1 N4 72.9(2) . . ?
N10 Pb1 N3 79.7(2) . 3_655 ?
N4 Pb1 N3 84.77(19) . 3_655 ?
N10 Pb1 N9 140.5(2) . 6_655 ?
N4 Pb1 N9 72.1(2) . 6_655 ?
N3 Pb1 N9 79.4(2) 3_655 6_655 ?
C6 N5 C5 99.6(6) . . ?
C15 N11 C15 103.9(9) . 3_655 ?
C2 N2 C3 116.6(9) . . ?
C13 N9 C12 118.9(8) . . ?
C13 N9 Pb1 113.7(5) . 6_665 ?
C12 N9 Pb1 127.1(6) . 6_665 ?
C8 N7 C10 113.2(8) . . ?
C15 N10 N10 106.3(4) . 3_655 ?
C15 N10 Pb1 120.1(5) . . ?
N10 N10 Pb1 132.70(19) 3_655 . ?
N9 C13 C14 121.9(8) . . ?
N9 C13 H13A 119.0 . . ?
C14 C13 H13A 119.0 . . ?
C14 N8 C11 119.3(8) . . ?
N3 N4 C6 106.2(6) . . ?
N3 N4 Pb1 127.8(4) . . ?
C6 N4 Pb1 124.3(5) . . ?
N10 C15 N11 111.8(7) . . ?
N10 C15 C14 124.8(7) . . ?
N11 C15 C14 123.4(7) . . ?
N4 N3 C5 104.2(6) . . ?
N4 N3 Pb1 129.7(5) . 3_655 ?
C5 N3 Pb1 122.6(5) . 3_655 ?
N8 C14 C13 119.4(8) . . ?
N8 C14 C15 119.9(7) . . ?
C13 C14 C15 120.7(7) . . ?
N1 C4 C3 121.1(8) . . ?
N1 C4 C5 118.4(7) . . ?
C3 C4 C5 120.4(8) . . ?
N9 C12 C11 120.6(8) . . ?
N9 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
N7 C8 C7 123.5(8) . . ?
N7 C8 H8A 118.3 . . ?
C7 C8 H8A 118.3 . . ?
C9 N6 C7 114.0(7) . . ?
C1 N1 C4 116.4(8) . . ?
N5 C5 N3 115.1(7) . . ?
N5 C5 C4 120.9(7) . . ?
N3 C5 C4 124.0(7) . . ?
N8 C11 C12 119.8(8) . . ?
N8 C11 H11B 120.1 . . ?
C12 C11 H11B 120.1 . . ?
N2 C3 C4 122.2(9) . . ?
N2 C3 H3A 118.9 . . ?
C4 C3 H3A 118.9 . . ?
N7 C10 C9 124.1(8) . . ?
N7 C10 H10A 118.0 . . ?
C9 C10 H10A 118.0 . . ?
N6 C7 C8 122.2(7) . . ?
N6 C7 C6 114.3(7) . . ?
C8 C7 C6 123.5(7) . . ?
N5 C6 N4 114.9(7) . . ?
N5 C6 C7 121.4(7) . . ?
N4 C6 C7 123.7(7) . . ?
N6 C9 C10 122.8(8) . . ?
N6 C9 H9A 118.6 . . ?
C10 C9 H9A 118.6 . . ?
N2 C2 C1 121.5(10) . . ?
N2 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
N1 C1 C2 122.1(10) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?

_refine_diff_density_max         1.141
_refine_diff_density_min         -1.989
_refine_diff_density_rms         0.200



