# Supplementary Information (SI) for Materials Advances.
# 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_Ir
_database_code_depnum_ccdc_archive 'CCDC 2453322'
loop_
_audit_author_name
_audit_author_address
'Vahid Amani'
;Farhangian University
Iran
;
_audit_update_record             
;
2025-05-22 deposited with the CCDC.	2025-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H38 Cl6 Ir1 N4 O2 S2'
_chemical_formula_weight         931.68

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'
Ir Ir -1.4442 7.9887 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3828(6)
_cell_length_b                   9.3867(7)
_cell_length_c                   12.2743(8)
_cell_angle_alpha                87.874(5)
_cell_angle_beta                 75.486(5)
_cell_angle_gamma                72.832(6)
_cell_volume                     892.63(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8117
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.00

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             461
_exptl_absorpt_coefficient_mu    4.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3251
_exptl_absorpt_correction_T_max  0.8412
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8117
_diffrn_reflns_av_R_equivalents  0.1281
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3870
_reflns_number_gt                3856
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0839P)²+0.4064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3870
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0563(10) 0.2173(9) 0.6567(6) 0.0546(16) Uani 1 1 d . . .
H1 H 0.0763 0.2115 0.7282 0.065 Uiso 1 1 calc R . .
C2 C -0.0800(9) 0.3338(8) 0.6364(6) 0.0507(15) Uani 1 1 d . . .
H2 H -0.1497 0.4028 0.6940 0.061 Uiso 1 1 calc R . .
C3 C -0.1109(8) 0.3463(7) 0.5315(6) 0.0444(13) Uani 1 1 d . . .
C4 C -0.2544(10) 0.4711(9) 0.5024(8) 0.0568(17) Uani 1 1 d . . .
H4A H -0.3322 0.4294 0.4783 0.068 Uiso 1 1 calc R . .
H4B H -0.2059 0.5268 0.4428 0.068 Uiso 1 1 calc R . .
H4C H -0.3159 0.5360 0.5676 0.068 Uiso 1 1 calc R . .
C5 C -0.0034(7) 0.2379(7) 0.4488(5) 0.0400(11) Uani 1 1 d . . .
H5 H -0.0200 0.2412 0.3765 0.048 Uiso 1 1 calc R . .
C6 C 0.1281(7) 0.1256(7) 0.4762(5) 0.0378(11) Uani 1 1 d . . .
C7 C 0.2463(7) 0.0089(7) 0.3922(5) 0.0384(11) Uani 1 1 d . . .
C8 C 0.2423(8) -0.0024(7) 0.2805(6) 0.0438(13) Uani 1 1 d . . .
H8 H 0.1588 0.0681 0.2534 0.053 Uiso 1 1 calc R . .
C9 C 0.3605(9) -0.1171(8) 0.2087(6) 0.0494(14) Uani 1 1 d . . .
C10 C 0.3520(15) -0.1280(12) 0.0888(8) 0.076(3) Uani 1 1 d . . .
H10C H 0.4660 -0.1486 0.0400 0.091 Uiso 1 1 calc R . .
H10B H 0.2801 -0.0354 0.0696 0.091 Uiso 1 1 calc R . .
H10A H 0.3046 -0.2071 0.0801 0.091 Uiso 1 1 calc R . .
C11 C 0.4855(9) -0.2191(8) 0.2499(7) 0.0538(16) Uani 1 1 d . . .
H11 H 0.5681 -0.2957 0.2030 0.065 Uiso 1 1 calc R . .
C12 C 0.4871(8) -0.2066(8) 0.3602(6) 0.0498(15) Uani 1 1 d . . .
H12 H 0.5705 -0.2754 0.3885 0.060 Uiso 1 1 calc R . .
C13 C 0.7821(12) 0.1284(12) 0.1901(9) 0.072(2) Uani 1 1 d . . .
H13A H 0.8603 0.1196 0.2370 0.086 Uiso 1 1 calc R . .
H13B H 0.7800 0.2151 0.1458 0.086 Uiso 1 1 calc R . .
H13C H 0.8196 0.0411 0.1412 0.086 Uiso 1 1 calc R . .
C14 C 0.4622(16) 0.2976(15) 0.2028(9) 0.097(4) Uani 1 1 d . . .
H14A H 0.3466 0.3149 0.2486 0.116 Uiso 1 1 calc R . .
H14B H 0.4879 0.2177 0.1486 0.116 Uiso 1 1 calc R . .
H14C H 0.4725 0.3866 0.1643 0.116 Uiso 1 1 calc R . .
N1 N 0.1582(7) 0.1149(6) 0.5785(5) 0.0462(11) Uani 1 1 d . . .
N2 N 0.3684(6) -0.0952(6) 0.4281(5) 0.0424(11) Uani 1 1 d . . .
H2A H 0.3709 -0.0906 0.4974 0.051 Uiso 1 1 calc R . .
O1 O 0.5381(12) 0.1846(11) 0.3808(6) 0.112(4) Uani 1 1 d . . .
Ir1 Ir 0.0000 0.5000 1.0000 0.03292(13) Uani 1 2 d S . .
S1A S 0.6073(7) 0.2495(5) 0.2883(3) 0.0651(10) Uani 0.50 1 d P . .
S1B S 0.5832(5) 0.1450(4) 0.2714(3) 0.0521(7) Uani 0.50 1 d P . .
Cl1 Cl 0.2650(3) 0.5173(3) 1.0111(3) 0.0754(6) Uani 1 1 d . . .
Cl2 Cl 0.1144(3) 0.2433(2) 0.9673(2) 0.0681(5) Uani 1 1 d . . .
Cl3 Cl 0.0757(4) 0.5338(3) 0.80707(15) 0.0693(6) 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
C1 N1 1.322(9) . ?
C1 C2 1.396(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(10) . ?
C2 H2 0.9300 . ?
C3 C5 1.399(9) . ?
C3 C4 1.516(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.383(8) . ?
C5 H5 0.9300 . ?
C6 N1 1.336(8) . ?
C6 C7 1.475(8) . ?
C7 N2 1.341(8) . ?
C7 C8 1.389(9) . ?
C8 C9 1.386(10) . ?
C8 H8 0.9300 . ?
C9 C11 1.382(11) . ?
C9 C10 1.500(11) . ?
C10 H10C 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10A 0.9600 . ?
C11 C12 1.366(11) . ?
C11 H11 0.9300 . ?
C12 N2 1.347(9) . ?
C12 H12 0.9300 . ?
C13 S1B 1.680(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 S1A 1.751(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N2 H2A 0.8600 . ?
O1 S1B 1.336(8) . ?
O1 S1A 1.351(9) . ?
Ir1 Cl1 2.3124(18) 2_567 ?
Ir1 Cl1 2.3124(18) . ?
Ir1 Cl2 2.3243(18) 2_567 ?
Ir1 Cl2 2.3243(18) . ?
Ir1 Cl3 2.3283(18) 2_567 ?
Ir1 Cl3 2.3283(18) . ?
S1A S1B 1.096(6) . ?

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 C1 C2 122.7(7) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.9(7) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C5 117.4(6) . . ?
C2 C3 C4 123.0(6) . . ?
C5 C3 C4 119.5(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C3 118.9(6) . . ?
C6 C5 H5 120.6 . . ?
C3 C5 H5 120.6 . . ?
N1 C6 C5 123.3(6) . . ?
N1 C6 C7 115.4(5) . . ?
C5 C6 C7 121.3(5) . . ?
N2 C7 C8 117.7(6) . . ?
N2 C7 C6 116.3(5) . . ?
C8 C7 C6 126.0(5) . . ?
C9 C8 C7 121.1(6) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C11 C9 C8 118.6(7) . . ?
C11 C9 C10 121.3(7) . . ?
C8 C9 C10 120.1(7) . . ?
C9 C10 H10C 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10C C10 H10B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
H10C C10 H10A 109.5 . . ?
H10B C10 H10A 109.5 . . ?
C12 C11 C9 119.5(6) . . ?
C12 C11 H11 120.2 . . ?
C9 C11 H11 120.2 . . ?
N2 C12 C11 120.3(6) . . ?
N2 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
S1B C13 H13A 109.5 . . ?
S1B C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1B C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S1A C14 H14A 109.5 . . ?
S1A C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S1A C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 N1 C6 117.8(6) . . ?
C7 N2 C12 122.8(6) . . ?
C7 N2 H2A 118.6 . . ?
C12 N2 H2A 118.6 . . ?
S1B O1 S1A 48.1(3) . . ?
Cl1 Ir1 Cl1 180.0 2_567 . ?
Cl1 Ir1 Cl2 90.60(9) 2_567 2_567 ?
Cl1 Ir1 Cl2 89.40(9) . 2_567 ?
Cl1 Ir1 Cl2 89.40(9) 2_567 . ?
Cl1 Ir1 Cl2 90.60(9) . . ?
Cl2 Ir1 Cl2 180.0 2_567 . ?
Cl1 Ir1 Cl3 89.27(10) 2_567 2_567 ?
Cl1 Ir1 Cl3 90.73(10) . 2_567 ?
Cl2 Ir1 Cl3 89.93(8) 2_567 2_567 ?
Cl2 Ir1 Cl3 90.07(8) . 2_567 ?
Cl1 Ir1 Cl3 90.73(10) 2_567 . ?
Cl1 Ir1 Cl3 89.27(10) . . ?
Cl2 Ir1 Cl3 90.07(8) 2_567 . ?
Cl2 Ir1 Cl3 89.93(8) . . ?
Cl3 Ir1 Cl3 180.0 2_567 . ?
S1B S1A O1 65.2(6) . . ?
S1B S1A C14 74.9(6) . . ?
O1 S1A C14 109.0(7) . . ?
S1A S1B O1 66.6(6) . . ?
S1A S1B C13 75.9(5) . . ?
O1 S1B C13 122.1(7) . . ?

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 -0.9(12) . . . . ?
C1 C2 C3 C5 0.9(10) . . . . ?
C1 C2 C3 C4 -178.9(7) . . . . ?
C2 C3 C5 C6 -0.6(9) . . . . ?
C4 C3 C5 C6 179.3(6) . . . . ?
C3 C5 C6 N1 0.1(9) . . . . ?
C3 C5 C6 C7 -179.6(5) . . . . ?
N1 C6 C7 N2 0.8(8) . . . . ?
C5 C6 C7 N2 -179.5(6) . . . . ?
N1 C6 C7 C8 -179.1(6) . . . . ?
C5 C6 C7 C8 0.5(9) . . . . ?
N2 C7 C8 C9 -0.2(9) . . . . ?
C6 C7 C8 C9 179.8(6) . . . . ?
C7 C8 C9 C11 -1.2(10) . . . . ?
C7 C8 C9 C10 179.2(8) . . . . ?
C8 C9 C11 C12 1.5(11) . . . . ?
C10 C9 C11 C12 -178.9(8) . . . . ?
C9 C11 C12 N2 -0.4(11) . . . . ?
C2 C1 N1 C6 0.4(11) . . . . ?
C5 C6 N1 C1 0.0(10) . . . . ?
C7 C6 N1 C1 179.7(6) . . . . ?
C8 C7 N2 C12 1.3(9) . . . . ?
C6 C7 N2 C12 -178.7(6) . . . . ?
C11 C12 N2 C7 -1.1(10) . . . . ?
S1B O1 S1A C14 62.5(6) . . . . ?
C14 S1A S1B O1 -119.7(6) . . . . ?
O1 S1A S1B C13 -134.9(6) . . . . ?
C14 S1A S1B C13 105.4(6) . . . . ?
S1A O1 S1B C13 54.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.322
_refine_diff_density_min         -3.191
_refine_diff_density_rms         0.192
