# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2048872'
loop_
_audit_author_name
_audit_author_address
'So-Yoen Kim' 'Korea University'
_audit_update_record             
;
2020-12-07 deposited with the CCDC.	2021-02-14 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         'C54 H45 Ir N6 S3'
_chemical_formula_sum            'C54 H45 Ir N6 S3'
_chemical_formula_weight         1066.34

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'
Ir Ir -1.4442 7.9887 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   16.7503(10)
_cell_length_b                   16.7503(10)
_cell_length_c                   10.5649(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2567.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9144
_cell_measurement_theta_min      2.384
_cell_measurement_theta_max      28.233

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.763
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_process_details   'SADABS (Sheldric, 1996)'
_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 APEX3 CCD diffractometer'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19853
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.385
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4252
_reflns_number_gt                3491
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'APEX3 (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0667P)²+3.7873P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         4252
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_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
Ir1 Ir -0.333333 0.333333 -0.39955(3) 0.03721(12) Uani 1 3 d S T P . .
S1 S -0.08574(14) 0.19134(15) -0.3271(2) 0.0814(5) Uani 1 1 d . . . . .
N1 N -0.3636(3) 0.1689(3) -0.5813(4) 0.0549(11) Uani 1 1 d . . . . .
N2 N -0.2591(3) 0.2104(3) -0.4389(4) 0.0468(10) Uani 1 1 d . . . . .
C1 C -0.2288(3) 0.3304(3) -0.2957(4) 0.0367(9) Uani 1 1 d . . . . .
C2 C -0.1793(4) 0.3859(4) -0.1913(5) 0.0511(12) Uani 1 1 d . . . . .
H1 H -0.195759 0.427237 -0.158798 0.061 Uiso 1 1 calc R U . . .
C3 C -0.1083(4) 0.3809(4) -0.1365(5) 0.0524(13) Uani 1 1 d . . . . .
H2 H -0.076930 0.419034 -0.068501 0.063 Uiso 1 1 calc R U . . .
C4 C -0.0830(3) 0.3201(4) -0.1812(5) 0.0549(14) Uani 1 1 d . . . . .
C5 C -0.1314(4) 0.2618(4) -0.2821(5) 0.0504(12) Uani 1 1 d . . . . .
C6 C -0.2045(3) 0.2669(4) -0.3369(4) 0.0423(10) Uani 1 1 d . . . . .
C7 C -0.0084(4) 0.3061(5) -0.1384(7) 0.0715(19) Uani 1 1 d . . . . .
C8 C 0.0551(5) 0.3494(6) -0.0429(8) 0.097(3) Uani 1 1 d . . . . .
H6 H 0.053143 0.393919 0.007406 0.116 Uiso 1 1 calc R U . . .
C9 C 0.1235(7) 0.3240(10) -0.0234(13) 0.149(6) Uani 1 1 d . . . . .
H7 H 0.165619 0.351102 0.042293 0.179 Uiso 1 1 calc R U . . .
C10 C 0.1285(9) 0.2595(11) -0.1008(17) 0.177(7) Uani 1 1 d . . . . .
H8 H 0.175845 0.246551 -0.088119 0.213 Uiso 1 1 calc R U . . .
C11 C 0.0678(7) 0.2159(10) -0.1922(12) 0.138(5) Uani 1 1 d . . . . .
H9 H 0.070385 0.171427 -0.241888 0.165 Uiso 1 1 calc R U . . .
C12 C -0.0013(5) 0.2400(6) -0.2108(8) 0.086(2) Uani 1 1 d . . . . .
C13 C -0.3237(3) 0.2307(3) -0.4897(4) 0.0394(10) Uani 1 1 d . . . . .
C14 C -0.2620(5) 0.1380(5) -0.5013(7) 0.0700(18) Uani 1 1 d . . . . .
H12 H -0.225623 0.111767 -0.484698 0.084 Uiso 1 1 calc R U . . .
C15 C -0.3252(6) 0.1122(5) -0.5885(7) 0.081(2) Uani 1 1 d . . . . .
H13 H -0.341655 0.064180 -0.645628 0.097 Uiso 1 1 calc R U . . .
C16 C -0.4387(5) 0.1624(5) -0.6620(6) 0.075(2) Uani 1 1 d . . . . .
H14 H -0.446360 0.215419 -0.642770 0.089 Uiso 1 1 calc R U . . .
C17 C -0.5298(6) 0.0740(7) -0.6282(11) 0.129(4) Uani 1 1 d . . . . .
H15A H -0.580524 0.076480 -0.666417 0.194 Uiso 1 1 calc R U . . .
H15B H -0.537481 0.069578 -0.537986 0.194 Uiso 1 1 calc R U . . .
H15C H -0.527951 0.021118 -0.659337 0.194 Uiso 1 1 calc R U . . .
C18 C -0.4125(7) 0.1681(8) -0.8014(7) 0.115(3) Uani 1 1 d . . . . .
H16A H -0.462599 0.161587 -0.852985 0.173 Uiso 1 1 calc R U . . .
H16B H -0.399697 0.119667 -0.820948 0.173 Uiso 1 1 calc R U . . .
H16C H -0.358703 0.226739 -0.817921 0.173 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
Ir1 C13 2.042(5) 2_565 ?
Ir1 C13 2.042(5) 3_455 ?
Ir1 C13 2.042(5) . ?
Ir1 C1 2.087(4) . ?
Ir1 C1 2.087(4) 3_455 ?
Ir1 C1 2.087(4) 2_565 ?
S1 C12 1.739(8) . ?
S1 C5 1.762(6) . ?
N1 C13 1.328(6) . ?
N1 C15 1.391(8) . ?
N1 C16 1.477(8) . ?
N2 C14 1.359(7) . ?
N2 C13 1.393(6) . ?
N2 C6 1.424(6) . ?
C1 C6 1.385(7) . ?
C1 C2 1.414(7) . ?
C2 C3 1.361(7) . ?
C2 H1 0.9300 . ?
C3 C4 1.369(9) . ?
C3 H2 0.9300 . ?
C4 C5 1.398(8) . ?
C4 C7 1.454(8) . ?
C5 C6 1.395(7) . ?
C7 C8 1.379(10) . ?
C7 C12 1.399(12) . ?
C8 C9 1.422(14) . ?
C8 H6 0.9300 . ?
C9 C10 1.392(19) . ?
C9 H7 0.9300 . ?
C10 C11 1.325(18) . ?
C10 H8 0.9300 . ?
C11 C12 1.417(11) . ?
C11 H9 0.9300 . ?
C14 C15 1.303(9) . ?
C14 H12 0.9300 . ?
C15 H13 0.9300 . ?
C16 C18 1.526(10) . ?
C16 C17 1.545(13) . ?
C16 H14 0.9800 . ?
C17 H15A 0.9600 . ?
C17 H15B 0.9600 . ?
C17 H15C 0.9600 . ?
C18 H16A 0.9600 . ?
C18 H16B 0.9600 . ?
C18 H16C 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
C13 Ir1 C13 99.99(16) 2_565 3_455 ?
C13 Ir1 C13 99.99(16) 2_565 . ?
C13 Ir1 C13 99.99(16) 3_455 . ?
C13 Ir1 C1 86.39(17) 2_565 . ?
C13 Ir1 C1 173.62(17) 3_455 . ?
C13 Ir1 C1 78.73(18) . . ?
C13 Ir1 C1 173.62(17) 2_565 3_455 ?
C13 Ir1 C1 78.73(18) 3_455 3_455 ?
C13 Ir1 C1 86.38(17) . 3_455 ?
C1 Ir1 C1 94.93(16) . 3_455 ?
C13 Ir1 C1 78.73(18) 2_565 2_565 ?
C13 Ir1 C1 86.39(17) 3_455 2_565 ?
C13 Ir1 C1 173.62(17) . 2_565 ?
C1 Ir1 C1 94.93(16) . 2_565 ?
C1 Ir1 C1 94.93(16) 3_455 2_565 ?
C12 S1 C5 91.1(4) . . ?
C13 N1 C15 110.3(5) . . ?
C13 N1 C16 123.8(5) . . ?
C15 N1 C16 125.9(5) . . ?
C14 N2 C13 110.2(5) . . ?
C14 N2 C6 133.2(5) . . ?
C13 N2 C6 116.7(4) . . ?
C6 C1 C2 116.7(4) . . ?
C6 C1 Ir1 115.2(3) . . ?
C2 C1 Ir1 128.2(4) . . ?
C3 C2 C1 122.3(5) . . ?
C3 C2 H1 118.8 . . ?
C1 C2 H1 118.8 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H2 119.9 . . ?
C4 C3 H2 119.9 . . ?
C3 C4 C5 119.7(5) . . ?
C3 C4 C7 128.6(6) . . ?
C5 C4 C7 111.7(6) . . ?
C6 C5 C4 119.6(5) . . ?
C6 C5 S1 128.1(5) . . ?
C4 C5 S1 112.3(4) . . ?
C1 C6 C5 121.4(5) . . ?
C1 C6 N2 114.2(4) . . ?
C5 C6 N2 124.4(5) . . ?
C8 C7 C12 117.9(7) . . ?
C8 C7 C4 129.9(9) . . ?
C12 C7 C4 112.1(6) . . ?
C7 C8 C9 118.3(11) . . ?
C7 C8 H6 120.9 . . ?
C9 C8 H6 120.9 . . ?
C10 C9 C8 121.2(11) . . ?
C10 C9 H7 119.4 . . ?
C8 C9 H7 119.4 . . ?
C11 C10 C9 121.9(11) . . ?
C11 C10 H8 119.1 . . ?
C9 C10 H8 119.1 . . ?
C10 C11 C12 117.1(13) . . ?
C10 C11 H9 121.5 . . ?
C12 C11 H9 121.5 . . ?
C7 C12 C11 123.7(9) . . ?
C7 C12 S1 112.7(5) . . ?
C11 C12 S1 123.6(9) . . ?
N1 C13 N2 103.9(4) . . ?
N1 C13 Ir1 140.8(4) . . ?
N2 C13 Ir1 115.1(3) . . ?
C15 C14 N2 107.5(6) . . ?
C15 C14 H12 126.3 . . ?
N2 C14 H12 126.3 . . ?
C14 C15 N1 108.1(6) . . ?
C14 C15 H13 126.0 . . ?
N1 C15 H13 126.0 . . ?
N1 C16 C18 110.2(6) . . ?
N1 C16 C17 109.5(6) . . ?
C18 C16 C17 113.5(7) . . ?
N1 C16 H14 107.8 . . ?
C18 C16 H14 107.8 . . ?
C17 C16 H14 107.8 . . ?
C16 C17 H15A 109.5 . . ?
C16 C17 H15B 109.5 . . ?
H15A C17 H15B 109.5 . . ?
C16 C17 H15C 109.5 . . ?
H15A C17 H15C 109.5 . . ?
H15B C17 H15C 109.5 . . ?
C16 C18 H16A 109.5 . . ?
C16 C18 H16B 109.5 . . ?
H16A C18 H16B 109.5 . . ?
C16 C18 H16C 109.5 . . ?
H16A C18 H16C 109.5 . . ?
H16B C18 H16C 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
C6 C1 C2 C3 2.9(7) . . . . ?
Ir1 C1 C2 C3 -175.8(4) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C2 C3 C4 C7 178.2(5) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C7 C4 C5 C6 -178.9(5) . . . . ?
C3 C4 C5 S1 178.5(4) . . . . ?
C7 C4 C5 S1 -0.9(6) . . . . ?
C12 S1 C5 C6 177.6(5) . . . . ?
C12 S1 C5 C4 -0.2(5) . . . . ?
C2 C1 C6 C5 -3.5(7) . . . . ?
Ir1 C1 C6 C5 175.4(4) . . . . ?
C2 C1 C6 N2 177.6(4) . . . . ?
Ir1 C1 C6 N2 -3.5(5) . . . . ?
C4 C5 C6 C1 1.9(8) . . . . ?
S1 C5 C6 C1 -175.8(4) . . . . ?
C4 C5 C6 N2 -179.3(5) . . . . ?
S1 C5 C6 N2 3.1(8) . . . . ?
C14 N2 C6 C1 -175.7(6) . . . . ?
C13 N2 C6 C1 4.8(6) . . . . ?
C14 N2 C6 C5 5.4(10) . . . . ?
C13 N2 C6 C5 -174.1(5) . . . . ?
C3 C4 C7 C8 0.4(11) . . . . ?
C5 C4 C7 C8 179.7(7) . . . . ?
C3 C4 C7 C12 -177.5(6) . . . . ?
C5 C4 C7 C12 1.8(8) . . . . ?
C12 C7 C8 C9 -0.3(12) . . . . ?
C4 C7 C8 C9 -178.0(8) . . . . ?
C7 C8 C9 C10 2.0(18) . . . . ?
C8 C9 C10 C11 -3(3) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C8 C7 C12 C11 -0.6(12) . . . . ?
C4 C7 C12 C11 177.5(8) . . . . ?
C8 C7 C12 S1 179.9(6) . . . . ?
C4 C7 C12 S1 -1.9(8) . . . . ?
C10 C11 C12 C7 -0.2(17) . . . . ?
C10 C11 C12 S1 179.2(11) . . . . ?
C5 S1 C12 C7 1.2(6) . . . . ?
C5 S1 C12 C11 -178.3(8) . . . . ?
C15 N1 C13 N2 -0.4(7) . . . . ?
C16 N1 C13 N2 179.2(6) . . . . ?
C15 N1 C13 Ir1 -175.2(5) . . . . ?
C16 N1 C13 Ir1 4.4(10) . . . . ?
C14 N2 C13 N1 0.2(6) . . . . ?
C6 N2 C13 N1 179.9(4) . . . . ?
C14 N2 C13 Ir1 176.6(4) . . . . ?
C6 N2 C13 Ir1 -3.8(6) . . . . ?
C13 N2 C14 C15 0.1(8) . . . . ?
C6 N2 C14 C15 -179.5(6) . . . . ?
N2 C14 C15 N1 -0.3(9) . . . . ?
C13 N1 C15 C14 0.5(9) . . . . ?
C16 N1 C15 C14 -179.1(7) . . . . ?
C13 N1 C16 C18 124.8(7) . . . . ?
C15 N1 C16 C18 -55.7(10) . . . . ?
C13 N1 C16 C17 -109.7(7) . . . . ?
C15 N1 C16 C17 69.8(9) . . . . ?

_refine_diff_density_max         0.787
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.133



