# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2132566'
loop_
_audit_author_name
_audit_author_address
'jian zhou'
;Chongqing Normal University
China
;
_audit_update_record             
;
2022-01-05 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H8 Cu2 I2 N6'
_chemical_formula_sum            'C10 H8 Cu2 I2 N6'
_chemical_formula_weight         593.12

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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.5655(11)
_cell_length_b                   11.3560(9)
_cell_length_c                   17.3817(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.384(2)
_cell_angle_gamma                90
_cell_volume                     3069.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    17574
_cell_measurement_theta_min      2.4859
_cell_measurement_theta_max      27.4095

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   0.555
_exptl_transmission_factor_max   0.633
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    6.791
_shelx_estimated_absorpt_T_min   0.379
_shelx_estimated_absorpt_T_max   0.750
_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      296(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            14079
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.191
_diffrn_reflns_theta_max         25.095
_diffrn_reflns_theta_full        25.095
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2741
_reflns_number_gt                2248
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0279P)²+30.7960P] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2741
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
I1 I 0.37461(3) 1.15718(4) 0.81075(2) 0.03207(16) Uani 1 1 d . . . . .
I2 I 0.59599(3) 1.30663(4) 0.92463(3) 0.04125(17) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 1.01358(10) 0.7500 0.0358(3) Uani 1 2 d S T P . .
Cu2 Cu 0.53779(13) 1.21725(15) 0.80158(10) 0.0406(4) Uani 0.5 1 d . . P . .
Cu3 Cu 0.48831(6) 1.12564(7) 0.93089(4) 0.0348(2) Uani 1 1 d . . . . .
N1 N 0.4484(3) 0.9230(4) 0.6594(3) 0.0258(12) Uani 1 1 d . . . . .
N2 N 0.4671(3) 0.9581(4) 0.5897(3) 0.0232(11) Uani 1 1 d . . . . .
N3 N 0.4451(3) 0.8767(4) 0.5399(3) 0.0270(12) Uani 1 1 d . . . . .
N4 N 0.4135(4) 0.7847(4) 0.5772(3) 0.0297(13) Uani 1 1 d . . . . .
H4A H 0.3953 0.7194 0.5575 0.036 Uiso 1 1 calc R U . . .
N5 N 0.3205(3) 0.5216(4) 0.8967(3) 0.0278(12) Uani 1 1 d . . . . .
N6 N 0.3350(4) 0.3932(5) 0.9873(3) 0.0351(13) Uani 1 1 d . . . . .
C1 C 0.4160(4) 0.8152(5) 0.6509(3) 0.0244(13) Uani 1 1 d . . . . .
C2 C 0.3883(4) 0.7383(5) 0.7139(3) 0.0251(14) Uani 1 1 d . . . . .
C3 C 0.3928(4) 0.6170(6) 0.7067(4) 0.0327(15) Uani 1 1 d . . . . .
H3 H 0.4114 0.5836 0.6615 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3697(5) 0.5463(6) 0.7661(4) 0.0360(16) Uani 1 1 d . . . . .
H4 H 0.3728 0.4648 0.7614 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3419(4) 0.5964(5) 0.8329(3) 0.0270(14) Uani 1 1 d . . . . .
C6 C 0.3336(4) 0.7169(6) 0.8404(4) 0.0335(16) Uani 1 1 d . . . . .
H6 H 0.3125 0.7493 0.8850 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3570(4) 0.7887(5) 0.7805(4) 0.0304(15) Uani 1 1 d . . . . .
H7 H 0.3518 0.8701 0.7845 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2470(4) 0.5269(7) 0.9386(4) 0.0398(17) Uani 1 1 d . . . . .
H8 H 0.1999 0.5763 0.9298 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2574(5) 0.4461(6) 0.9945(4) 0.0398(17) Uani 1 1 d . . . . .
H9 H 0.2182 0.4291 1.0319 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3725(4) 0.4409(5) 0.9281(4) 0.0317(15) Uani 1 1 d . . . . .
H10 H 0.4265 0.4211 0.9112 0.038 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
I1 Cu2 2.5215(17) 2_656 ?
I1 Cu2 2.641(2) . ?
I1 Cu3 2.7044(9) . ?
I1 Cu1 2.7848(8) . ?
I2 Cu2 2.5029(18) . ?
I2 Cu3 2.6572(10) . ?
Cu1 N1 2.019(5) 2_656 ?
Cu1 N1 2.019(5) . ?
Cu1 Cu2 2.541(2) . ?
Cu1 Cu2 2.541(2) 2_656 ?
Cu1 I1 2.7847(8) 2_656 ?
Cu2 Cu2 2.103(4) 2_656 ?
Cu2 I1 2.5215(17) 2_656 ?
Cu2 Cu3 2.6213(18) . ?
Cu3 N3 2.037(5) 6_576 ?
Cu3 N2 2.062(5) 2_656 ?
N1 N2 1.319(6) . ?
N1 C1 1.330(8) . ?
N2 N3 1.302(7) . ?
N2 Cu3 2.062(5) 2_656 ?
N3 N4 1.334(7) . ?
N3 Cu3 2.037(5) 6_575 ?
N4 C1 1.327(7) . ?
N4 H4A 0.8600 . ?
N5 C10 1.324(8) . ?
N5 C8 1.384(8) . ?
N5 C5 1.447(7) . ?
N6 C10 1.321(8) . ?
N6 C9 1.359(9) . ?
C1 C2 1.478(8) . ?
C2 C3 1.386(9) . ?
C2 C7 1.397(8) . ?
C3 C4 1.366(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(9) . ?
C6 C7 1.384(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.342(9) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 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
Cu2 I1 Cu2 48.01(8) 2_656 . ?
Cu2 I1 Cu3 106.03(5) 2_656 . ?
Cu2 I1 Cu3 58.72(4) . . ?
Cu2 I1 Cu1 56.96(4) 2_656 . ?
Cu2 I1 Cu1 55.77(4) . . ?
Cu3 I1 Cu1 76.63(2) . . ?
Cu2 I2 Cu3 60.97(4) . . ?
N1 Cu1 N1 118.7(3) 2_656 . ?
N1 Cu1 Cu2 96.31(15) 2_656 . ?
N1 Cu1 Cu2 144.85(15) . . ?
N1 Cu1 Cu2 144.85(15) 2_656 2_656 ?
N1 Cu1 Cu2 96.31(15) . 2_656 ?
Cu2 Cu1 Cu2 48.90(9) . 2_656 ?
N1 Cu1 I1 109.38(15) 2_656 2_656 ?
N1 Cu1 I1 105.35(14) . 2_656 ?
Cu2 Cu1 I1 56.30(4) . 2_656 ?
Cu2 Cu1 I1 59.25(5) 2_656 2_656 ?
N1 Cu1 I1 105.36(14) 2_656 . ?
N1 Cu1 I1 109.38(15) . . ?
Cu2 Cu1 I1 59.25(5) . . ?
Cu2 Cu1 I1 56.29(4) 2_656 . ?
I1 Cu1 I1 108.31(4) 2_656 . ?
Cu2 Cu2 I2 153.93(7) 2_656 . ?
Cu2 Cu2 I1 68.98(8) 2_656 2_656 ?
I2 Cu2 I1 125.67(8) . 2_656 ?
Cu2 Cu2 Cu1 65.55(4) 2_656 . ?
I2 Cu2 Cu1 137.81(8) . . ?
I1 Cu2 Cu1 66.75(4) 2_656 . ?
Cu2 Cu2 Cu3 123.86(12) 2_656 . ?
I2 Cu2 Cu3 62.42(4) . . ?
I1 Cu2 Cu3 138.09(8) 2_656 . ?
Cu1 Cu2 Cu3 82.49(5) . . ?
Cu2 Cu2 I1 63.02(9) 2_656 . ?
I2 Cu2 I1 111.59(6) . . ?
I1 Cu2 I1 121.95(7) 2_656 . ?
Cu1 Cu2 I1 64.98(4) . . ?
Cu3 Cu2 I1 61.85(5) . . ?
N3 Cu3 N2 106.02(19) 6_576 2_656 ?
N3 Cu3 Cu2 157.35(15) 6_576 . ?
N2 Cu3 Cu2 95.99(13) 2_656 . ?
N3 Cu3 I2 106.33(15) 6_576 . ?
N2 Cu3 I2 119.29(14) 2_656 . ?
Cu2 Cu3 I2 56.60(4) . . ?
N3 Cu3 I1 119.31(16) 6_576 . ?
N2 Cu3 I1 101.68(14) 2_656 . ?
Cu2 Cu3 I1 59.44(5) . . ?
I2 Cu3 I1 105.04(3) . . ?
N2 N1 C1 105.9(5) . . ?
N2 N1 Cu1 117.8(4) . . ?
C1 N1 Cu1 133.8(4) . . ?
N3 N2 N1 109.5(5) . . ?
N3 N2 Cu3 128.4(4) . 2_656 ?
N1 N2 Cu3 121.8(4) . 2_656 ?
N2 N3 N4 109.0(4) . . ?
N2 N3 Cu3 122.7(4) . 6_575 ?
N4 N3 Cu3 125.7(4) . 6_575 ?
C1 N4 N3 105.6(5) . . ?
C1 N4 H4A 127.2 . . ?
N3 N4 H4A 127.2 . . ?
C10 N5 C8 108.6(5) . . ?
C10 N5 C5 124.4(5) . . ?
C8 N5 C5 126.8(5) . . ?
C10 N6 C9 108.3(5) . . ?
N4 C1 N1 110.0(5) . . ?
N4 C1 C2 124.3(5) . . ?
N1 C1 C2 125.6(5) . . ?
C3 C2 C7 120.2(5) . . ?
C3 C2 C1 120.2(5) . . ?
C7 C2 C1 119.6(5) . . ?
C4 C3 C2 120.0(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.7(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.5(6) . . ?
C4 C5 N5 119.6(5) . . ?
C6 C5 N5 118.9(5) . . ?
C5 C6 C7 119.0(6) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C2 119.6(6) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C9 C8 N5 105.8(6) . . ?
C9 C8 H8 127.1 . . ?
N5 C8 H8 127.1 . . ?
C8 C9 N6 108.5(6) . . ?
C8 C9 H9 125.8 . . ?
N6 C9 H9 125.8 . . ?
N6 C10 N5 108.8(6) . . ?
N6 C10 H10 125.6 . . ?
N5 C10 H10 125.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A N6 0.86 1.98 2.803(7) 160.6 6_565
C8 H8 I2 0.93 3.07 3.953(7) 158.1 3_445
C9 H9 I1 0.93 3.29 4.199(7) 164.8 7_567
C10 H10 I2 0.93 2.94 3.801(7) 154.4 1_545

_refine_diff_density_max         0.809
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.147



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2132567'
loop_
_audit_author_name
_audit_author_address
'jian zhou'
;Chongqing Normal University
China
;
_audit_update_record             
;
2022-01-05 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Cu2 I4 N12 Pb'
_chemical_formula_sum            'C20 H16 Cu2 I4 N12 Pb'
_chemical_formula_weight         1266.35

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'
Cu Cu 0.3201 1.2651 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.4277(8)
_cell_length_b                   10.8605(6)
_cell_length_c                   17.2943(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.6794(19)
_cell_angle_gamma                90
_cell_volume                     3050.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    16725
_cell_measurement_theta_min      2.6395
_cell_measurement_theta_max      27.4873

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.758
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   0.645
_exptl_transmission_factor_max   0.776
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    10.970
_shelx_estimated_absorpt_T_min   0.348
_shelx_estimated_absorpt_T_max   0.786
_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      296(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            10540
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.141
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3446
_reflns_number_gt                2764
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0309P)²+76.4233P] 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         3446
_refine_ls_number_parameters     177
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.041
_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 0.0000 1.14134(4) 0.7500 0.02324(15) Uani 1 2 d S T P . .
I1 I 0.15960(5) 1.16420(7) 0.66678(4) 0.0383(2) Uani 1 1 d . . . . .
I2 I 0.07879(5) 1.30543(6) 0.89890(4) 0.0350(2) Uani 1 1 d . . . . .
Cu1 Cu 0.02338(9) 1.12949(11) 0.56550(7) 0.0323(3) Uani 1 1 d . . . . .
N1 N 0.0525(6) 0.9417(7) 0.8381(4) 0.0277(18) Uani 1 1 d . U . . .
N2 N 0.0327(5) 0.9632(7) 0.9101(4) 0.0239(16) Uani 1 1 d . U . . .
N3 N 0.0466(6) 0.8737(7) 0.9532(5) 0.0313(19) Uani 1 1 d . U . . .
N4 N 0.0782(6) 0.7819(8) 0.9162(5) 0.0300(19) Uani 1 1 d . U . . .
H4 H 0.0935 0.7104 0.9342 0.036 Uiso 1 1 calc R U . . .
N5 N 0.1752(5) 0.5420(7) 0.5988(5) 0.0259(18) Uani 1 1 d . . . . .
N6 N 0.1654(6) 0.4093(8) 0.5054(5) 0.036(2) Uani 1 1 d . . . . .
C1 C 0.0807(6) 0.8262(9) 0.8448(5) 0.0245(19) Uani 1 1 d . U . . .
C2 C 0.1071(6) 0.7542(8) 0.7807(5) 0.025(2) Uani 1 1 d . . . . .
C3 C 0.1377(8) 0.8099(9) 0.7196(6) 0.035(3) Uani 1 1 d . . . . .
H3 H 0.1437 0.8951 0.7192 0.042 Uiso 1 1 calc R U . . .
C4 C 0.1597(7) 0.7410(9) 0.6587(6) 0.034(2) Uani 1 1 d . . . . .
H4A H 0.1786 0.7793 0.6167 0.040 Uiso 1 1 calc R U . . .
C5 C 0.1533(6) 0.6158(8) 0.6614(6) 0.025(2) Uani 1 1 d . . . . .
C6 C 0.1252(7) 0.5567(9) 0.7223(6) 0.030(2) Uani 1 1 d . . . . .
H6 H 0.1215 0.4713 0.7229 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1022(7) 0.6261(9) 0.7829(6) 0.029(2) Uani 1 1 d . . . . .
H7 H 0.0837 0.5871 0.8249 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1279(7) 0.4560(9) 0.5593(6) 0.031(2) Uani 1 1 d . . . . .
H10 H 0.0759 0.4331 0.5690 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2457(8) 0.5495(11) 0.5655(7) 0.043(3) Uani 1 1 d . . . . .
H8 H 0.2896 0.6031 0.5796 0.051 Uiso 1 1 calc R U . . .
C9 C 0.2388(8) 0.4642(11) 0.5084(7) 0.042(3) Uani 1 1 d . . . . .
H9 H 0.2782 0.4464 0.4767 0.050 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 N1 2.715(8) 2_556 ?
Pb1 N1 2.715(8) . ?
Pb1 I1 3.1853(8) . ?
Pb1 I1 3.1853(8) 2_556 ?
Pb1 I2 3.2367(7) . ?
Pb1 I2 3.2367(7) 2_556 ?
Pb1 Cu1 3.2735(12) . ?
Pb1 Cu1 3.2735(12) 2_556 ?
I1 Cu1 2.6523(16) . ?
I2 Cu1 2.6757(15) 2_556 ?
Cu1 N3 2.035(9) 6_575 ?
Cu1 N2 2.099(8) 2_556 ?
Cu1 I2 2.6757(15) 2_556 ?
N1 C1 1.336(12) . ?
N1 N2 1.353(11) . ?
N2 N3 1.225(11) . ?
N2 Cu1 2.099(8) 2_556 ?
N3 N4 1.332(11) . ?
N3 Cu1 2.035(9) 6_576 ?
N4 C1 1.332(12) . ?
N4 H4 0.8600 . ?
N5 C10 1.335(12) . ?
N5 C8 1.371(15) . ?
N5 C5 1.437(11) . ?
N6 C10 1.296(13) . ?
N6 C9 1.339(16) . ?
C1 C2 1.474(12) . ?
C2 C3 1.378(14) . ?
C2 C7 1.395(13) . ?
C3 C4 1.384(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.371(14) . ?
C6 C7 1.388(14) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C10 H10 0.9300 . ?
C8 C9 1.346(15) . ?
C8 H8 0.9300 . ?
C9 H9 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
N1 Pb1 N1 74.0(3) 2_556 . ?
N1 Pb1 I1 91.26(18) 2_556 . ?
N1 Pb1 I1 95.89(18) . . ?
N1 Pb1 I1 95.89(18) 2_556 2_556 ?
N1 Pb1 I1 91.26(18) . 2_556 ?
I1 Pb1 I1 171.06(3) . 2_556 ?
N1 Pb1 I2 160.28(17) 2_556 . ?
N1 Pb1 I2 86.45(17) . . ?
I1 Pb1 I2 93.38(2) . . ?
I1 Pb1 I2 81.67(2) 2_556 . ?
N1 Pb1 I2 86.45(17) 2_556 2_556 ?
N1 Pb1 I2 160.28(17) . 2_556 ?
I1 Pb1 I2 81.67(2) . 2_556 ?
I1 Pb1 I2 93.38(2) 2_556 2_556 ?
I2 Pb1 I2 113.19(3) . 2_556 ?
N1 Pb1 Cu1 59.69(16) 2_556 . ?
N1 Pb1 Cu1 116.22(16) . . ?
I1 Pb1 Cu1 48.47(3) . . ?
I1 Pb1 Cu1 132.00(3) 2_556 . ?
I2 Pb1 Cu1 134.87(3) . . ?
I2 Pb1 Cu1 48.53(3) 2_556 . ?
N1 Pb1 Cu1 116.22(16) 2_556 2_556 ?
N1 Pb1 Cu1 59.69(16) . 2_556 ?
I1 Pb1 Cu1 132.00(3) . 2_556 ?
I1 Pb1 Cu1 48.47(3) 2_556 2_556 ?
I2 Pb1 Cu1 48.53(3) . 2_556 ?
I2 Pb1 Cu1 134.87(3) 2_556 2_556 ?
Cu1 Pb1 Cu1 175.49(5) . 2_556 ?
Cu1 I1 Pb1 67.50(3) . . ?
Cu1 I2 Pb1 66.45(3) 2_556 . ?
N3 Cu1 N2 109.2(3) 6_575 2_556 ?
N3 Cu1 I1 111.8(3) 6_575 . ?
N2 Cu1 I1 110.0(2) 2_556 . ?
N3 Cu1 I2 116.5(2) 6_575 2_556 ?
N2 Cu1 I2 105.0(2) 2_556 2_556 ?
I1 Cu1 I2 104.04(5) . 2_556 ?
N3 Cu1 Pb1 175.8(3) 6_575 . ?
N2 Cu1 Pb1 73.6(2) 2_556 . ?
I1 Cu1 Pb1 64.03(3) . . ?
I2 Cu1 Pb1 65.02(3) 2_556 . ?
C1 N1 N2 102.2(7) . . ?
C1 N1 Pb1 151.0(6) . . ?
N2 N1 Pb1 106.2(5) . . ?
N3 N2 N1 112.0(8) . . ?
N3 N2 Cu1 127.4(6) . 2_556 ?
N1 N2 Cu1 120.4(6) . 2_556 ?
N2 N3 N4 110.6(8) . . ?
N2 N3 Cu1 123.4(6) . 6_576 ?
N4 N3 Cu1 126.1(7) . 6_576 ?
C1 N4 N3 104.1(8) . . ?
C1 N4 H4 127.9 . . ?
N3 N4 H4 127.9 . . ?
C10 N5 C8 106.9(9) . . ?
C10 N5 C5 125.7(9) . . ?
C8 N5 C5 127.3(8) . . ?
C10 N6 C9 108.6(9) . . ?
N4 C1 N1 111.1(8) . . ?
N4 C1 C2 124.0(9) . . ?
N1 C1 C2 124.8(8) . . ?
C3 C2 C7 119.2(9) . . ?
C3 C2 C1 121.8(8) . . ?
C7 C2 C1 119.0(9) . . ?
C2 C3 C4 120.9(9) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.8(9) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C4 C5 C6 122.0(9) . . ?
C4 C5 N5 120.0(9) . . ?
C6 C5 N5 118.0(8) . . ?
C5 C6 C7 119.1(9) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C2 119.9(9) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
N6 C10 N5 109.8(10) . . ?
N6 C10 H10 125.1 . . ?
N5 C10 H10 125.1 . . ?
C9 C8 N5 106.5(10) . . ?
C9 C8 H8 126.8 . . ?
N5 C8 H8 126.8 . . ?
N6 C9 C8 108.2(10) . . ?
N6 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?

_refine_diff_density_max         2.654
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.257



