# 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 2048745'
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-2014/7
_shelx_SHELXL_version_number     2014/7
_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         1020.98

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.7871(9)
_cell_length_b                   13.0111(10)
_cell_length_c                   19.3462(16)
_cell_angle_alpha                87.345(3)
_cell_angle_beta                 83.806(3)
_cell_angle_gamma                71.912(3)
_cell_volume                     2565.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9400
_cell_measurement_theta_min      2.502
_cell_measurement_theta_max      28.341

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             982
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.762
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_process_details   'SADABS (Sheldric, 1996)'
_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 SMART 1000 CCD diffractometer'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86000
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.118
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12817
_reflns_number_gt                11880
_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       'SMART (Bruker, 1999)'
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1000P)²] 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         12817
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   0.648
_refine_ls_restrained_S_all      0.648
_refine_ls_shift/su_max          0.003
_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 0.16658(2) 0.14183(2) 0.28831(2) 0.02068(4) Uani 1 1 d . . . . .
S1 S 0.04674(6) 0.36723(5) 0.54823(3) 0.03665(12) Uani 1 1 d . . . . .
S2 S 0.41473(6) 0.32777(5) 0.05761(3) 0.03442(12) Uani 1 1 d . . . . .
S3 S -0.02744(6) -0.21434(4) 0.24141(3) 0.03485(12) Uani 1 1 d . . . . .
N1 N -0.00025(16) 0.27398(13) 0.40107(9) 0.0244(3) Uani 1 1 d . . . . .
N2 N -0.13873(17) 0.23978(15) 0.34065(9) 0.0275(4) Uani 1 1 d . . . . .
N3 N 0.37460(17) 0.15723(14) 0.18324(9) 0.0262(3) Uani 1 1 d . . . . .
N4 N 0.46054(18) 0.00800(15) 0.23755(10) 0.0299(4) Uani 1 1 d . . . . .
N5 N 0.12088(17) -0.06805(13) 0.31446(9) 0.0260(3) Uani 1 1 d . . . . .
N6 N 0.20407(18) -0.04564(14) 0.40676(9) 0.0278(3) Uani 1 1 d . . . . .
C1 C 0.2258(2) 0.22377(16) 0.36245(11) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.3522(2) 0.22951(17) 0.36984(12) 0.0300(4) Uani 1 1 d . . . . .
H2 H 0.4199 0.1994 0.3357 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3791(2) 0.2784(2) 0.42611(13) 0.0348(5) Uani 1 1 d . . . . .
H3 H 0.4630 0.2828 0.4283 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2809(2) 0.32128(17) 0.47966(11) 0.0322(4) Uani 1 1 d . . . . .
C5 C 0.2903(3) 0.36572(17) 0.54569(12) 0.0375(5) Uani 1 1 d . . . . .
C6 C 0.3993(3) 0.3828(2) 0.57035(15) 0.0470(6) Uani 1 1 d . . . . .
H6 H 0.4783 0.3679 0.5424 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3885(4) 0.4223(2) 0.63693(16) 0.0575(8) Uani 1 1 d . . . . .
H7 H 0.4607 0.4340 0.6535 0.069 Uiso 1 1 calc R U . . .
C8 C 0.2699(4) 0.4445(2) 0.67920(15) 0.0590(9) Uani 1 1 d . . . . .
H8 H 0.2647 0.4693 0.7240 0.071 Uiso 1 1 calc R U . . .
C9 C 0.1617(4) 0.4303(2) 0.65567(14) 0.0517(7) Uani 1 1 d . . . . .
H9 H 0.0827 0.4459 0.6837 0.062 Uiso 1 1 calc R U . . .
C10 C 0.1725(3) 0.39147(19) 0.58821(12) 0.0392(5) Uani 1 1 d . . . . .
C11 C 0.1529(2) 0.31875(16) 0.47307(10) 0.0275(4) Uani 1 1 d . . . . .
C12 C 0.12656(19) 0.27567(15) 0.41408(10) 0.0243(4) Uani 1 1 d . . . . .
C13 C -0.0076(2) 0.22099(16) 0.34288(11) 0.0235(4) Uani 1 1 d . . . . .
C14 C -0.2100(2) 0.3023(2) 0.39649(12) 0.0331(5) Uani 1 1 d . . . . .
H14 H -0.3007 0.3247 0.4060 0.040 Uiso 1 1 calc R U . . .
C15 C -0.1240(2) 0.32418(17) 0.43413(11) 0.0303(4) Uani 1 1 d . . . . .
H15 H -0.1434 0.3649 0.4744 0.036 Uiso 1 1 calc R U . . .
C16 C -0.1976(2) 0.20000(18) 0.28637(11) 0.0307(4) Uani 1 1 d . . . . .
H16 H -0.1295 0.1739 0.2478 0.037 Uiso 1 1 calc R U . . .
C17 C -0.2440(3) 0.1067(2) 0.31328(14) 0.0436(6) Uani 1 1 d . . . . .
H17A H -0.2819 0.0821 0.2772 0.065 Uiso 1 1 calc R U . . .
H17B H -0.1711 0.0489 0.3276 0.065 Uiso 1 1 calc R U . . .
H17C H -0.3086 0.1296 0.3523 0.065 Uiso 1 1 calc R U . . .
C18 C -0.3081(3) 0.2901(2) 0.25841(16) 0.0522(7) Uani 1 1 d . . . . .
H18A H -0.3447 0.2622 0.2232 0.078 Uiso 1 1 calc R U . . .
H18B H -0.3749 0.3188 0.2956 0.078 Uiso 1 1 calc R U . . .
H18C H -0.2747 0.3465 0.2387 0.078 Uiso 1 1 calc R U . . .
C19 C 0.1583(2) 0.26557(16) 0.21635(10) 0.0227(4) Uani 1 1 d . . . . .
C20 C 0.0509(2) 0.35742(17) 0.20473(11) 0.0295(4) Uani 1 1 d . . . . .
H20 H -0.0256 0.3694 0.2346 0.035 Uiso 1 1 calc R U . . .
C21 C 0.0548(2) 0.43029(18) 0.15089(12) 0.0342(5) Uani 1 1 d . . . . .
H21 H -0.0192 0.4885 0.1443 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1693(2) 0.41684(17) 0.10628(11) 0.0305(4) Uani 1 1 d . . . . .
C23 C 0.1944(2) 0.48350(19) 0.04748(12) 0.0350(5) Uani 1 1 d . . . . .
C24 C 0.1083(3) 0.5754(2) 0.01925(16) 0.0509(7) Uani 1 1 d . . . . .
H24 H 0.0226 0.6032 0.0394 0.061 Uiso 1 1 calc R U . . .
C25 C 0.1523(4) 0.6245(3) -0.03933(18) 0.0637(9) Uani 1 1 d . . . . .
H25 H 0.0948 0.6846 -0.0591 0.076 Uiso 1 1 calc R U . . .
C26 C 0.2800(4) 0.5856(3) -0.06860(15) 0.0598(9) Uani 1 1 d . . . . .
H26 H 0.3074 0.6207 -0.1075 0.072 Uiso 1 1 calc R U . . .
C27 C 0.3682(3) 0.4959(3) -0.04148(13) 0.0482(7) Uani 1 1 d . . . . .
H27 H 0.4545 0.4702 -0.0611 0.058 Uiso 1 1 calc R U . . .
C28 C 0.3226(3) 0.4453(2) 0.01644(12) 0.0371(5) Uani 1 1 d . . . . .
C29 C 0.2798(2) 0.32760(16) 0.11729(10) 0.0263(4) Uani 1 1 d . . . . .
C30 C 0.27213(19) 0.25286(16) 0.17046(10) 0.0242(4) Uani 1 1 d . . . . .
C31 C 0.3480(2) 0.09187(16) 0.23643(10) 0.0241(4) Uani 1 1 d . . . . .
C32 C 0.5538(2) 0.0204(2) 0.18510(14) 0.0396(6) Uani 1 1 d . . . . .
H32 H 0.6377 -0.0272 0.1752 0.048 Uiso 1 1 calc R U . . .
C33 C 0.5013(2) 0.11317(19) 0.15153(12) 0.0351(5) Uani 1 1 d . . . . .
H33 H 0.5415 0.1426 0.1142 0.042 Uiso 1 1 calc R U . . .
C34 C 0.4776(2) -0.08574(17) 0.28519(13) 0.0355(5) Uani 1 1 d . . . . .
H34 H 0.4090 -0.0648 0.3240 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6078(3) -0.1161(2) 0.31510(15) 0.0468(6) Uani 1 1 d . . . . .
H35A H 0.6156 -0.1774 0.3459 0.070 Uiso 1 1 calc R U . . .
H35B H 0.6773 -0.1341 0.2781 0.070 Uiso 1 1 calc R U . . .
H35C H 0.6134 -0.0563 0.3404 0.070 Uiso 1 1 calc R U . . .
C36 C 0.4571(3) -0.1799(2) 0.24922(19) 0.0588(8) Uani 1 1 d . . . . .
H36A H 0.4685 -0.2404 0.2808 0.088 Uiso 1 1 calc R U . . .
H36B H 0.3701 -0.1588 0.2349 0.088 Uiso 1 1 calc R U . . .
H36C H 0.5198 -0.1997 0.2092 0.088 Uiso 1 1 calc R U . . .
C37 C 0.0966(2) 0.05670(17) 0.22012(11) 0.0245(4) Uani 1 1 d . . . . .
C38 C 0.0567(2) 0.08726(18) 0.15291(11) 0.0306(4) Uani 1 1 d . . . . .
H38 H 0.0718 0.1486 0.1320 0.037 Uiso 1 1 calc R U . . .
C39 C -0.0035(2) 0.03030(19) 0.11705(11) 0.0335(5) Uani 1 1 d . . . . .
H39 H -0.0286 0.0539 0.0731 0.040 Uiso 1 1 calc R U . . .
C40 C -0.0271(2) -0.06282(18) 0.14656(11) 0.0301(4) Uani 1 1 d . . . . .
C41 C -0.0967(2) -0.12956(19) 0.12022(12) 0.0336(5) Uani 1 1 d . . . . .
C42 C -0.1552(3) -0.1184(2) 0.05788(13) 0.0436(6) Uani 1 1 d . . . . .
H42 H -0.1477 -0.0649 0.0255 0.052 Uiso 1 1 calc R U . . .
C43 C -0.2245(3) -0.1883(3) 0.04509(15) 0.0524(7) Uani 1 1 d . . . . .
H43 H -0.2634 -0.1815 0.0038 0.063 Uiso 1 1 calc R U . . .
C44 C -0.2364(3) -0.2676(3) 0.09286(17) 0.0551(7) Uani 1 1 d . . . . .
H44 H -0.2847 -0.3125 0.0835 0.066 Uiso 1 1 calc R U . . .
C45 C -0.1785(3) -0.2819(2) 0.15395(15) 0.0461(6) Uani 1 1 d . . . . .
H45 H -0.1865 -0.3358 0.1858 0.055 Uiso 1 1 calc R U . . .
C46 C -0.1067(2) -0.21215(19) 0.16677(12) 0.0353(5) Uani 1 1 d . . . . .
C47 C 0.0161(2) -0.09937(16) 0.21231(11) 0.0263(4) Uani 1 1 d . . . . .
C48 C 0.0780(2) -0.04008(16) 0.24706(10) 0.0257(4) Uani 1 1 d . . . . .
C49 C 0.1685(2) 0.00280(16) 0.34500(10) 0.0239(4) Uani 1 1 d . . . . .
C50 C 0.1801(3) -0.14451(18) 0.41326(12) 0.0372(5) Uani 1 1 d . . . . .
H50 H 0.1969 -0.1923 0.4508 0.045 Uiso 1 1 calc R U . . .
C51 C 0.1289(2) -0.15899(17) 0.35609(12) 0.0354(5) Uani 1 1 d . . . . .
H51 H 0.1035 -0.2184 0.3462 0.042 Uiso 1 1 calc R U . . .
C52 C 0.2570(2) 0.00077(18) 0.46013(11) 0.0334(5) Uani 1 1 d . . . . .
H52 H 0.2874 0.0594 0.4386 0.040 Uiso 1 1 calc R U . . .
C53 C 0.1495(3) 0.0483(2) 0.51753(13) 0.0442(6) Uani 1 1 d . . . . .
H53A H 0.1845 0.0785 0.5523 0.066 Uiso 1 1 calc R U . . .
H53B H 0.0800 0.1039 0.4984 0.066 Uiso 1 1 calc R U . . .
H53C H 0.1161 -0.0076 0.5382 0.066 Uiso 1 1 calc R U . . .
C54 C 0.3735(3) -0.0840(2) 0.48817(14) 0.0452(6) Uani 1 1 d . . . . .
H54A H 0.4068 -0.0523 0.5229 0.068 Uiso 1 1 calc R U . . .
H54B H 0.3462 -0.1432 0.5084 0.068 Uiso 1 1 calc R U . . .
H54C H 0.4410 -0.1099 0.4509 0.068 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 C31 2.026(2) . ?
Ir1 C13 2.044(2) . ?
Ir1 C19 2.0659(19) . ?
Ir1 C49 2.067(2) . ?
Ir1 C1 2.089(2) . ?
Ir1 C37 2.099(2) . ?
S1 C10 1.747(3) . ?
S1 C11 1.761(2) . ?
S2 C28 1.753(3) . ?
S2 C29 1.758(2) . ?
S3 C46 1.751(2) . ?
S3 C47 1.754(2) . ?
N1 C13 1.369(3) . ?
N1 C15 1.390(3) . ?
N1 C12 1.424(3) . ?
N2 C13 1.363(3) . ?
N2 C14 1.390(3) . ?
N2 C16 1.474(3) . ?
N3 C31 1.368(3) . ?
N3 C33 1.392(3) . ?
N3 C30 1.417(3) . ?
N4 C31 1.359(3) . ?
N4 C32 1.391(3) . ?
N4 C34 1.471(3) . ?
N5 C49 1.368(3) . ?
N5 C51 1.385(2) . ?
N5 C48 1.424(2) . ?
N6 C49 1.361(2) . ?
N6 C50 1.386(3) . ?
N6 C52 1.468(3) . ?
C1 C12 1.408(3) . ?
C1 C2 1.411(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(3) . ?
C3 H3 0.9300 . ?
C4 C11 1.411(3) . ?
C4 C5 1.452(3) . ?
C5 C10 1.392(4) . ?
C5 C6 1.397(4) . ?
C6 C7 1.389(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.364(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.401(3) . ?
C9 H9 0.9300 . ?
C11 C12 1.388(3) . ?
C14 C15 1.342(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.502(3) . ?
C16 C18 1.517(3) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C30 1.406(3) . ?
C19 C20 1.411(3) . ?
C20 C21 1.382(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.397(3) . ?
C21 H21 0.9300 . ?
C22 C29 1.409(3) . ?
C22 C23 1.452(3) . ?
C23 C28 1.393(4) . ?
C23 C24 1.397(3) . ?
C24 C25 1.387(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.394(3) . ?
C27 H27 0.9300 . ?
C29 C30 1.396(3) . ?
C32 C33 1.335(3) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.508(3) . ?
C34 C36 1.521(4) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C48 1.404(3) . ?
C37 C38 1.415(3) . ?
C38 C39 1.377(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.398(3) . ?
C39 H39 0.9300 . ?
C40 C47 1.413(3) . ?
C40 C41 1.451(3) . ?
C41 C46 1.392(3) . ?
C41 C42 1.402(3) . ?
C42 C43 1.390(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.380(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.374(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.408(3) . ?
C45 H45 0.9300 . ?
C47 C48 1.399(3) . ?
C50 C51 1.334(3) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.517(3) . ?
C52 C54 1.524(3) . ?
C52 H52 0.9800 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 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
C31 Ir1 C13 168.25(8) . . ?
C31 Ir1 C19 78.22(8) . . ?
C13 Ir1 C19 94.44(8) . . ?
C31 Ir1 C49 99.72(8) . . ?
C13 Ir1 C49 89.16(8) . . ?
C19 Ir1 C49 169.25(8) . . ?
C31 Ir1 C1 93.03(8) . . ?
C13 Ir1 C1 77.87(8) . . ?
C19 Ir1 C1 91.59(8) . . ?
C49 Ir1 C1 99.08(8) . . ?
C31 Ir1 C37 90.80(8) . . ?
C13 Ir1 C37 98.65(8) . . ?
C19 Ir1 C37 91.68(8) . . ?
C49 Ir1 C37 77.76(8) . . ?
C1 Ir1 C37 175.41(7) . . ?
C10 S1 C11 91.59(11) . . ?
C28 S2 C29 91.56(11) . . ?
C46 S3 C47 91.14(11) . . ?
C13 N1 C15 111.33(17) . . ?
C13 N1 C12 116.77(16) . . ?
C15 N1 C12 131.69(18) . . ?
C13 N2 C14 110.83(19) . . ?
C13 N2 C16 124.83(18) . . ?
C14 N2 C16 124.34(19) . . ?
C31 N3 C33 110.87(17) . . ?
C31 N3 C30 116.34(16) . . ?
C33 N3 C30 132.78(17) . . ?
C31 N4 C32 110.58(19) . . ?
C31 N4 C34 124.26(18) . . ?
C32 N4 C34 125.07(19) . . ?
C49 N5 C51 111.11(17) . . ?
C49 N5 C48 117.30(16) . . ?
C51 N5 C48 131.53(18) . . ?
C49 N6 C50 110.37(18) . . ?
C49 N6 C52 125.22(17) . . ?
C50 N6 C52 124.40(17) . . ?
C12 C1 C2 115.87(19) . . ?
C12 C1 Ir1 115.07(14) . . ?
C2 C1 Ir1 128.98(16) . . ?
C3 C2 C1 122.4(2) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C11 118.43(19) . . ?
C3 C4 C5 129.5(2) . . ?
C11 C4 C5 112.0(2) . . ?
C10 C5 C6 118.8(2) . . ?
C10 C5 C4 112.5(2) . . ?
C6 C5 C4 128.7(3) . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 118.4(3) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C5 C10 C9 121.9(3) . . ?
C5 C10 S1 112.37(17) . . ?
C9 C10 S1 125.8(2) . . ?
C12 C11 C4 119.98(19) . . ?
C12 C11 S1 128.44(17) . . ?
C4 C11 S1 111.47(16) . . ?
C11 C12 C1 122.45(19) . . ?
C11 C12 N1 124.23(18) . . ?
C1 C12 N1 113.24(17) . . ?
N2 C13 N1 103.96(17) . . ?
N2 C13 Ir1 139.74(16) . . ?
N1 C13 Ir1 116.30(14) . . ?
C15 C14 N2 107.47(19) . . ?
C15 C14 H14 126.3 . . ?
N2 C14 H14 126.3 . . ?
C14 C15 N1 106.42(19) . . ?
C14 C15 H15 126.8 . . ?
N1 C15 H15 126.8 . . ?
N2 C16 C17 110.81(18) . . ?
N2 C16 C18 111.1(2) . . ?
C17 C16 C18 111.1(2) . . ?
N2 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C18 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C30 C19 C20 116.07(18) . . ?
C30 C19 Ir1 115.42(14) . . ?
C20 C19 Ir1 128.39(15) . . ?
C21 C20 C19 122.74(19) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C29 118.65(19) . . ?
C21 C22 C23 129.1(2) . . ?
C29 C22 C23 112.2(2) . . ?
C28 C23 C24 118.8(2) . . ?
C28 C23 C22 112.4(2) . . ?
C24 C23 C22 128.8(2) . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 121.5(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C28 117.3(3) . . ?
C26 C27 H27 121.3 . . ?
C28 C27 H27 121.3 . . ?
C23 C28 C27 122.3(3) . . ?
C23 C28 S2 112.25(16) . . ?
C27 C28 S2 125.4(2) . . ?
C30 C29 C22 120.02(18) . . ?
C30 C29 S2 128.44(16) . . ?
C22 C29 S2 111.53(15) . . ?
C29 C30 C19 122.15(19) . . ?
C29 C30 N3 124.51(18) . . ?
C19 C30 N3 113.33(17) . . ?
N4 C31 N3 104.31(17) . . ?
N4 C31 Ir1 139.02(15) . . ?
N3 C31 Ir1 116.67(14) . . ?
C33 C32 N4 107.6(2) . . ?
C33 C32 H32 126.2 . . ?
N4 C32 H32 126.2 . . ?
C32 C33 N3 106.58(19) . . ?
C32 C33 H33 126.7 . . ?
N3 C33 H33 126.7 . . ?
N4 C34 C35 111.7(2) . . ?
N4 C34 C36 110.3(2) . . ?
C35 C34 C36 112.4(2) . . ?
N4 C34 H34 107.4 . . ?
C35 C34 H34 107.4 . . ?
C36 C34 H34 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C48 C37 C38 115.65(19) . . ?
C48 C37 Ir1 115.29(15) . . ?
C38 C37 Ir1 128.89(16) . . ?
C39 C38 C37 123.0(2) . . ?
C39 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C38 C39 C40 120.2(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C47 118.95(19) . . ?
C39 C40 C41 129.0(2) . . ?
C47 C40 C41 112.03(19) . . ?
C46 C41 C42 119.1(2) . . ?
C46 C41 C40 112.0(2) . . ?
C42 C41 C40 128.8(2) . . ?
C43 C42 C41 119.0(3) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C45 C44 C43 121.6(2) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C46 117.8(3) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C41 C46 C45 121.5(2) . . ?
C41 C46 S3 112.89(16) . . ?
C45 C46 S3 125.5(2) . . ?
C48 C47 C40 119.35(18) . . ?
C48 C47 S3 128.63(16) . . ?
C40 C47 S3 111.90(15) . . ?
C47 C48 C37 122.70(19) . . ?
C47 C48 N5 123.59(18) . . ?
C37 C48 N5 113.60(17) . . ?
N6 C49 N5 104.16(16) . . ?
N6 C49 Ir1 140.01(15) . . ?
N5 C49 Ir1 115.82(13) . . ?
C51 C50 N6 107.96(18) . . ?
C51 C50 H50 126.0 . . ?
N6 C50 H50 126.0 . . ?
C50 C51 N5 106.40(19) . . ?
C50 C51 H51 126.8 . . ?
N5 C51 H51 126.8 . . ?
N6 C52 C53 109.69(19) . . ?
N6 C52 C54 110.6(2) . . ?
C53 C52 C54 111.8(2) . . ?
N6 C52 H52 108.2 . . ?
C53 C52 H52 108.2 . . ?
C54 C52 H52 108.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
C12 C1 C2 C3 3.1(3) . . . . ?
Ir1 C1 C2 C3 -173.31(18) . . . . ?
C1 C2 C3 C4 2.2(4) . . . . ?
C2 C3 C4 C11 -3.4(3) . . . . ?
C2 C3 C4 C5 173.3(2) . . . . ?
C3 C4 C5 C10 -174.5(2) . . . . ?
C11 C4 C5 C10 2.4(3) . . . . ?
C3 C4 C5 C6 4.4(4) . . . . ?
C11 C4 C5 C6 -178.8(2) . . . . ?
C10 C5 C6 C7 1.6(4) . . . . ?
C4 C5 C6 C7 -177.2(2) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C6 C7 C8 C9 -1.4(4) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C6 C5 C10 C9 -2.3(4) . . . . ?
C4 C5 C10 C9 176.7(2) . . . . ?
C6 C5 C10 S1 178.84(18) . . . . ?
C4 C5 C10 S1 -2.2(3) . . . . ?
C8 C9 C10 C5 1.1(4) . . . . ?
C8 C9 C10 S1 179.8(2) . . . . ?
C11 S1 C10 C5 1.11(18) . . . . ?
C11 S1 C10 C9 -177.7(2) . . . . ?
C3 C4 C11 C12 -0.8(3) . . . . ?
C5 C4 C11 C12 -178.03(18) . . . . ?
C3 C4 C11 S1 175.71(17) . . . . ?
C5 C4 C11 S1 -1.5(2) . . . . ?
C10 S1 C11 C12 176.4(2) . . . . ?
C10 S1 C11 C4 0.27(17) . . . . ?
C4 C11 C12 C1 6.5(3) . . . . ?
S1 C11 C12 C1 -169.39(16) . . . . ?
C4 C11 C12 N1 -176.96(18) . . . . ?
S1 C11 C12 N1 7.2(3) . . . . ?
C2 C1 C12 C11 -7.4(3) . . . . ?
Ir1 C1 C12 C11 169.46(15) . . . . ?
C2 C1 C12 N1 175.64(17) . . . . ?
Ir1 C1 C12 N1 -7.5(2) . . . . ?
C13 N1 C12 C11 -175.11(18) . . . . ?
C15 N1 C12 C11 10.7(3) . . . . ?
C13 N1 C12 C1 1.8(2) . . . . ?
C15 N1 C12 C1 -172.47(19) . . . . ?
C14 N2 C13 N1 -0.4(2) . . . . ?
C16 N2 C13 N1 179.29(18) . . . . ?
C14 N2 C13 Ir1 179.31(18) . . . . ?
C16 N2 C13 Ir1 -1.0(3) . . . . ?
C15 N1 C13 N2 0.1(2) . . . . ?
C12 N1 C13 N2 -175.25(16) . . . . ?
C15 N1 C13 Ir1 -179.66(13) . . . . ?
C12 N1 C13 Ir1 5.0(2) . . . . ?
C13 N2 C14 C15 0.5(3) . . . . ?
C16 N2 C14 C15 -179.16(19) . . . . ?
N2 C14 C15 N1 -0.4(2) . . . . ?
C13 N1 C15 C14 0.2(2) . . . . ?
C12 N1 C15 C14 174.7(2) . . . . ?
C13 N2 C16 C17 104.7(2) . . . . ?
C14 N2 C16 C17 -75.6(3) . . . . ?
C13 N2 C16 C18 -131.3(2) . . . . ?
C14 N2 C16 C18 48.4(3) . . . . ?
C30 C19 C20 C21 1.2(3) . . . . ?
Ir1 C19 C20 C21 -174.55(18) . . . . ?
C19 C20 C21 C22 -2.0(4) . . . . ?
C20 C21 C22 C29 0.2(3) . . . . ?
C20 C21 C22 C23 -179.6(2) . . . . ?
C21 C22 C23 C28 178.5(2) . . . . ?
C29 C22 C23 C28 -1.3(3) . . . . ?
C21 C22 C23 C24 -2.9(4) . . . . ?
C29 C22 C23 C24 177.3(2) . . . . ?
C28 C23 C24 C25 1.1(4) . . . . ?
C22 C23 C24 C25 -177.5(3) . . . . ?
C23 C24 C25 C26 -1.7(5) . . . . ?
C24 C25 C26 C27 0.9(5) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C24 C23 C28 C27 0.4(4) . . . . ?
C22 C23 C28 C27 179.2(2) . . . . ?
C24 C23 C28 S2 -178.5(2) . . . . ?
C22 C23 C28 S2 0.3(3) . . . . ?
C26 C27 C28 C23 -1.3(4) . . . . ?
C26 C27 C28 S2 177.5(2) . . . . ?
C29 S2 C28 C23 0.62(18) . . . . ?
C29 S2 C28 C27 -178.3(2) . . . . ?
C21 C22 C29 C30 2.1(3) . . . . ?
C23 C22 C29 C30 -178.06(19) . . . . ?
C21 C22 C29 S2 -178.09(17) . . . . ?
C23 C22 C29 S2 1.8(2) . . . . ?
C28 S2 C29 C30 178.4(2) . . . . ?
C28 S2 C29 C22 -1.36(17) . . . . ?
C22 C29 C30 C19 -2.9(3) . . . . ?
S2 C29 C30 C19 177.35(16) . . . . ?
C22 C29 C30 N3 176.03(18) . . . . ?
S2 C29 C30 N3 -3.7(3) . . . . ?
C20 C19 C30 C29 1.2(3) . . . . ?
Ir1 C19 C30 C29 177.53(15) . . . . ?
C20 C19 C30 N3 -177.82(17) . . . . ?
Ir1 C19 C30 N3 -1.5(2) . . . . ?
C31 N3 C30 C29 -178.08(18) . . . . ?
C33 N3 C30 C29 1.1(3) . . . . ?
C31 N3 C30 C19 0.9(3) . . . . ?
C33 N3 C30 C19 -179.9(2) . . . . ?
C32 N4 C31 N3 -1.2(3) . . . . ?
C34 N4 C31 N3 -177.8(2) . . . . ?
C32 N4 C31 Ir1 179.0(2) . . . . ?
C34 N4 C31 Ir1 2.3(4) . . . . ?
C33 N3 C31 N4 0.8(2) . . . . ?
C30 N3 C31 N4 -179.80(17) . . . . ?
C33 N3 C31 Ir1 -179.27(15) . . . . ?
C30 N3 C31 Ir1 0.1(2) . . . . ?
C31 N4 C32 C33 1.1(3) . . . . ?
C34 N4 C32 C33 177.7(2) . . . . ?
N4 C32 C33 N3 -0.5(3) . . . . ?
C31 N3 C33 C32 -0.2(3) . . . . ?
C30 N3 C33 C32 -179.4(2) . . . . ?
C31 N4 C34 C35 -136.8(2) . . . . ?
C32 N4 C34 C35 47.0(3) . . . . ?
C31 N4 C34 C36 97.3(3) . . . . ?
C32 N4 C34 C36 -78.8(3) . . . . ?
C48 C37 C38 C39 3.7(3) . . . . ?
Ir1 C37 C38 C39 -171.23(18) . . . . ?
C37 C38 C39 C40 -0.5(4) . . . . ?
C38 C39 C40 C47 -2.3(3) . . . . ?
C38 C39 C40 C41 175.1(2) . . . . ?
C39 C40 C41 C46 -176.3(2) . . . . ?
C47 C40 C41 C46 1.3(3) . . . . ?
C39 C40 C41 C42 1.5(4) . . . . ?
C47 C40 C41 C42 179.1(2) . . . . ?
C46 C41 C42 C43 1.7(4) . . . . ?
C40 C41 C42 C43 -175.9(2) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C45 -1.2(5) . . . . ?
C43 C44 C45 C46 0.4(4) . . . . ?
C42 C41 C46 C45 -2.6(4) . . . . ?
C40 C41 C46 C45 175.4(2) . . . . ?
C42 C41 C46 S3 179.72(18) . . . . ?
C40 C41 C46 S3 -2.3(2) . . . . ?
C44 C45 C46 C41 1.5(4) . . . . ?
C44 C45 C46 S3 178.9(2) . . . . ?
C47 S3 C46 C41 2.04(18) . . . . ?
C47 S3 C46 C45 -175.6(2) . . . . ?
C39 C40 C47 C48 1.8(3) . . . . ?
C41 C40 C47 C48 -176.10(19) . . . . ?
C39 C40 C47 S3 178.05(17) . . . . ?
C41 C40 C47 S3 0.2(2) . . . . ?
C46 S3 C47 C48 174.6(2) . . . . ?
C46 S3 C47 C40 -1.24(17) . . . . ?
C40 C47 C48 C37 1.6(3) . . . . ?
S3 C47 C48 C37 -173.97(17) . . . . ?
C40 C47 C48 N5 177.69(19) . . . . ?
S3 C47 C48 N5 2.1(3) . . . . ?
C38 C37 C48 C47 -4.2(3) . . . . ?
Ir1 C37 C48 C47 171.39(16) . . . . ?
C38 C37 C48 N5 179.38(18) . . . . ?
Ir1 C37 C48 N5 -5.0(2) . . . . ?
C49 N5 C48 C47 -173.88(19) . . . . ?
C51 N5 C48 C47 9.1(4) . . . . ?
C49 N5 C48 C37 2.5(3) . . . . ?
C51 N5 C48 C37 -174.5(2) . . . . ?
C50 N6 C49 N5 0.8(2) . . . . ?
C52 N6 C49 N5 -177.70(19) . . . . ?
C50 N6 C49 Ir1 -178.98(19) . . . . ?
C52 N6 C49 Ir1 2.6(4) . . . . ?
C51 N5 C49 N6 -0.9(2) . . . . ?
C48 N5 C49 N6 -178.54(17) . . . . ?
C51 N5 C49 Ir1 178.89(15) . . . . ?
C48 N5 C49 Ir1 1.3(2) . . . . ?
C49 N6 C50 C51 -0.3(3) . . . . ?
C52 N6 C50 C51 178.1(2) . . . . ?
N6 C50 C51 N5 -0.2(3) . . . . ?
C49 N5 C51 C50 0.7(3) . . . . ?
C48 N5 C51 C50 177.9(2) . . . . ?
C49 N6 C52 C53 100.5(2) . . . . ?
C50 N6 C52 C53 -77.7(3) . . . . ?
C49 N6 C52 C54 -135.7(2) . . . . ?
C50 N6 C52 C54 46.0(3) . . . . ?

_refine_diff_density_max         1.156
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.072



