# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_11_a
_database_code_depnum_ccdc_archive 'CCDC 2385286'
loop_
_audit_author_name
_audit_author_address
'Huilin Huang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-03-14 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_audit_creation_date             2025-03-14
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H12 Cu2 I2 N4 S'
_chemical_formula_sum            'C13 H12 Cu2 I2 N4 S'
_chemical_formula_weight         637.21
_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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2042(7)
_cell_length_b                   9.2118(7)
_cell_length_c                   12.3630(9)
_cell_angle_alpha                99.783(2)
_cell_angle_beta                 99.2390(10)
_cell_angle_gamma                119.037(2)
_cell_volume                     866.47(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5335
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.579
_shelx_estimated_absorpt_T_min   0.526
_exptl_absorpt_coefficient_mu    6.137
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0518 before and 0.0345 after correction.
The Ratio of minimum to maximum transmission is 0.8172.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8815
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.545
_diffrn_reflns_theta_min         2.567
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4420
_reflns_number_total             5290
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         5290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.021
_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)+(0.0165P)²+1.9756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0648
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C10(H10), C11(H11), C8(H8), C12(H12), C4(H4), C5(H5),
 C13(H13), C7(H7)
2.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_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
I1 I 0.97312(3) 1.34588(3) 0.17649(2) 0.02751(7) Uani 1 1 d . . . . .
I2 I 0.96990(3) 1.09219(3) -0.14759(2) 0.02930(7) Uani 1 1 d . . . . .
Cu2 Cu 0.86513(6) 1.02982(6) 0.03702(4) 0.03293(11) Uani 1 1 d . . . . .
N2 N 0.5849(3) 0.6756(3) 0.1134(2) 0.0201(5) Uani 1 1 d . . . . .
H2 H 0.696514 0.734796 0.119824 0.024 Uiso 1 1 calc R U . . .
N3 N 0.5228(4) 0.5654(3) 0.1801(2) 0.0201(5) Uani 1 1 d . . . . .
N4 N 0.3995(4) -0.0136(4) 0.7402(2) 0.0222(5) Uani 1 1 d . . . . .
N1 N 0.3082(3) 0.5929(4) 0.0242(2) 0.0268(6) Uani 1 1 d . . . . .
H1A H 0.269584 0.516727 0.062919 0.032 Uiso 1 1 calc R U . . .
H1B H 0.234679 0.602673 -0.024463 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5957(4) 0.4578(4) 0.3297(3) 0.0212(6) Uani 1 1 d . . . . .
C1 C 0.4755(4) 0.6922(4) 0.0392(2) 0.0177(6) Uani 1 1 d . . . . .
C2 C 0.6397(4) 0.5624(4) 0.2500(3) 0.0228(6) Uani 1 1 d . . . . .
H2A H 0.757136 0.629418 0.249979 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4766(4) 0.1677(4) 0.5744(2) 0.0198(6) Uani 1 1 d . . . . .
C6 C 0.5184(4) 0.2670(4) 0.4890(2) 0.0198(6) Uani 1 1 d . . . . .
C10 C 0.6047(4) 0.1808(5) 0.6593(3) 0.0250(7) Uani 1 1 d . . . . .
H10 H 0.723114 0.253420 0.663046 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5614(4) 0.0893(5) 0.7381(3) 0.0246(7) Uani 1 1 d . . . . .
H11 H 0.652466 0.100371 0.794314 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7267(5) 0.4641(5) 0.4075(3) 0.0329(8) Uani 1 1 d . . . . .
H8 H 0.843571 0.533510 0.407039 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2744(5) -0.0290(5) 0.6581(3) 0.0330(8) Uani 1 1 d . . . . .
H12 H 0.157285 -0.102868 0.656615 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4259(5) 0.3549(5) 0.3309(3) 0.0309(8) Uani 1 1 d . . . . .
H4 H 0.334878 0.348218 0.277312 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3882(4) 0.2611(5) 0.4102(3) 0.0281(7) Uani 1 1 d . . . . .
H5 H 0.271160 0.191670 0.410516 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3070(5) 0.0568(5) 0.5756(3) 0.0333(9) Uani 1 1 d . . . . .
H13 H 0.213062 0.040295 0.518952 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6882(5) 0.3699(5) 0.4859(3) 0.0335(8) Uani 1 1 d . . . . .
H7 H 0.779437 0.375636 0.538634 0.040 Uiso 1 1 calc R U . . .
S1 S 0.56173(9) 0.84273(10) -0.03444(6) 0.01875(15) Uani 1 1 d . . . . .
Cu1 Cu 0.64586(6) 1.11664(6) 0.12839(4) 0.03242(12) Uani 1 1 d . . . . .


_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 2.7152(6) . ?
I1 Cu1 2.5903(5) . ?
I2 Cu2 2.6363(5) 2_775 ?
I2 Cu2 2.6615(5) . ?
Cu2 Cu2 3.0309(10) 2_775 ?
Cu2 S1 2.3595(9) . ?
Cu2 Cu1 2.8250(8) . ?
N2 H2 0.8800 . ?
N2 N3 1.382(3) . ?
N2 C1 1.334(4) . ?
N3 C2 1.282(4) . ?
N4 C11 1.330(4) . ?
N4 C12 1.339(4) . ?
N4 Cu1 2.018(2) 2_666 ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C1 1.314(4) . ?
C3 C2 1.461(4) . ?
C3 C8 1.387(5) . ?
C3 C4 1.383(5) . ?
C1 S1 1.724(3) . ?
C2 H2A 0.9500 . ?
C9 C6 1.489(4) . ?
C9 C10 1.388(4) . ?
C9 C13 1.395(5) . ?
C6 C5 1.390(4) . ?
C6 C7 1.391(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(4) . ?
C11 H11 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.384(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(4) . ?
C5 H5 0.9500 . ?
C13 H13 0.9500 . ?
C7 H7 0.9500 . ?
S1 Cu1 2.2955(9) 2_675 ?
S1 Cu1 2.6259(10) . ?

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
Cu1 I1 Cu2 64.294(17) . . ?
Cu2 I2 Cu2 69.794(19) 2_775 . ?
I1 Cu2 Cu2 118.14(2) . 2_775 ?
I1 Cu2 Cu1 55.707(15) . . ?
I2 Cu2 I1 105.129(17) . . ?
I2 Cu2 I1 106.182(18) 2_775 . ?
I2 Cu2 I2 110.206(19) 2_775 . ?
I2 Cu2 Cu2 54.712(15) . 2_775 ?
I2 Cu2 Cu2 55.494(16) 2_775 2_775 ?
I2 Cu2 Cu1 127.63(2) . . ?
I2 Cu2 Cu1 121.686(19) 2_775 . ?
S1 Cu2 I1 114.76(3) . . ?
S1 Cu2 I2 115.77(3) . 2_775 ?
S1 Cu2 I2 104.29(2) . . ?
S1 Cu2 Cu2 126.50(3) . 2_775 ?
S1 Cu2 Cu1 60.06(3) . . ?
Cu1 Cu2 Cu2 173.24(3) . 2_775 ?
N3 N2 H2 120.0 . . ?
C1 N2 H2 120.0 . . ?
C1 N2 N3 119.9(3) . . ?
C2 N3 N2 114.6(3) . . ?
C11 N4 C12 116.3(3) . . ?
C11 N4 Cu1 120.0(2) . 2_666 ?
C12 N4 Cu1 123.4(2) . 2_666 ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
C8 C3 C2 119.5(3) . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 C8 119.1(3) . . ?
N2 C1 S1 117.9(2) . . ?
N1 C1 N2 119.1(3) . . ?
N1 C1 S1 123.0(2) . . ?
N3 C2 C3 121.3(3) . . ?
N3 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C10 C9 C6 122.0(3) . . ?
C10 C9 C13 115.4(3) . . ?
C13 C9 C6 122.6(3) . . ?
C5 C6 C9 120.8(3) . . ?
C5 C6 C7 117.8(3) . . ?
C7 C6 C9 121.5(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
N4 C11 C10 123.9(3) . . ?
N4 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
N4 C12 H12 118.4 . . ?
N4 C12 C13 123.3(3) . . ?
C13 C12 H12 118.4 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C9 C13 H13 119.7 . . ?
C12 C13 C9 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7 119.4 . . ?
Cu2 S1 Cu1 68.80(3) . . ?
C1 S1 Cu2 113.35(11) . . ?
C1 S1 Cu1 110.73(11) . 2_675 ?
C1 S1 Cu1 97.10(10) . . ?
Cu1 S1 Cu2 130.95(4) 2_675 . ?
Cu1 S1 Cu1 85.64(3) 2_675 . ?
I1 Cu1 Cu2 59.999(16) . . ?
I1 Cu1 S1 110.22(3) . . ?
N4 Cu1 I1 109.13(8) 2_666 . ?
N4 Cu1 Cu2 107.49(9) 2_666 . ?
N4 Cu1 S1 117.24(9) 2_666 2_675 ?
N4 Cu1 S1 100.67(8) 2_666 . ?
S1 Cu1 I1 121.66(3) 2_675 . ?
S1 Cu1 Cu2 51.14(2) . . ?
S1 Cu1 Cu2 128.17(3) 2_675 . ?
S1 Cu1 S1 94.36(3) 2_675 . ?

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 N3 C2 C3 177.5(3) . . . . ?
N2 C1 S1 Cu2 -11.0(3) . . . . ?
N2 C1 S1 Cu1 -168.9(2) . . . 2_675 ?
N2 C1 S1 Cu1 -80.9(2) . . . . ?
N3 N2 C1 N1 -5.3(5) . . . . ?
N3 N2 C1 S1 175.6(2) . . . . ?
N4 C12 C13 C9 -0.5(7) . . . . ?
N1 C1 S1 Cu2 169.9(2) . . . . ?
N1 C1 S1 Cu1 100.0(3) . . . . ?
N1 C1 S1 Cu1 12.0(3) . . . 2_675 ?
C3 C8 C7 C6 0.0(7) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C1 N2 N3 C2 -178.6(3) . . . . ?
C2 C3 C8 C7 178.1(4) . . . . ?
C2 C3 C4 C5 -177.8(3) . . . . ?
C9 C6 C5 C4 179.2(3) . . . . ?
C9 C6 C7 C8 -179.0(4) . . . . ?
C9 C10 C11 N4 -0.8(6) . . . . ?
C6 C9 C10 C11 178.9(3) . . . . ?
C6 C9 C13 C12 -178.3(4) . . . . ?
C10 C9 C6 C5 -175.3(3) . . . . ?
C10 C9 C6 C7 4.0(5) . . . . ?
C10 C9 C13 C12 1.2(6) . . . . ?
C11 N4 C12 C13 -0.8(6) . . . . ?
C8 C3 C2 N3 -177.1(3) . . . . ?
C8 C3 C4 C5 0.8(6) . . . . ?
C12 N4 C11 C10 1.5(5) . . . . ?
C4 C3 C2 N3 1.6(5) . . . . ?
C4 C3 C8 C7 -0.6(6) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C13 C9 C6 C5 4.1(5) . . . . ?
C13 C9 C6 C7 -176.6(4) . . . . ?
C13 C9 C10 C11 -0.6(5) . . . . ?
C7 C6 C5 C4 0.0(6) . . . . ?
Cu1 N4 C11 C10 -172.2(3) 2_666 . . . ?
Cu1 N4 C12 C13 172.7(3) 2_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
