# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_38
_database_code_depnum_ccdc_archive 'CCDC 2453791'
loop_
_audit_author_name
_audit_author_address
'Wenping Liu'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2025-05-24 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_audit_creation_date             2025-02-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H31 N O2 Pt S'
_chemical_formula_sum            'C29 H31 N O2 Pt S'
_chemical_formula_weight         652.70
_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'
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'
Pt Pt -1.7033 8.3905 '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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   14.0035(9)
_cell_length_b                   6.9360(4)
_cell_length_c                   14.2412(10)
_cell_angle_alpha                90
_cell_angle_beta                 116.126(2)
_cell_angle_gamma                90
_cell_volume                     1241.90(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.760
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1202 before and 0.0640 after correction.
The Ratio of minimum to maximum transmission is 0.5605.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.251
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43568
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.727
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3051
_reflns_number_total             3072
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3072
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0151
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+0.7479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0370
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H3C(0.5) H7A(0.5) H7B(0.5) H7C(0.5) H17A(0.5)
 H17B(0.5) H17C(0.5)
4.a Riding coordinates:
 C7(H7A)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C12(H12), C13(H13), C14(H14), C18(H18), C23(H23), C24(H24),
 C25(H25), C26(H26)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Pt1 Pt 0.41786(2) 0.250000 0.30120(2) 0.01642(4) Uani 1 2 d S T P . .
S1 S 0.61820(5) 0.250000 0.24070(5) 0.02196(12) Uani 1 2 d S T P . .
O1 O 0.37758(14) 0.250000 0.14846(14) 0.0217(4) Uani 1 2 d S T P . .
O2 O 0.25549(15) 0.250000 0.26154(15) 0.0245(4) Uani 1 2 d S T P . .
N1 N 0.49020(17) 0.250000 0.46252(16) 0.0177(4) Uani 1 2 d S T P . .
C1 C 0.06576(16) 0.0697(3) 0.23298(17) 0.0306(4) Uani 1 1 d . . . . .
H1A H 0.069829 -0.045902 0.195332 0.046 Uiso 1 1 calc R U . . .
H1B H -0.001006 0.068526 0.239568 0.046 Uiso 1 1 calc R U . . .
H1C H 0.125928 0.071358 0.302770 0.046 Uiso 1 1 calc R U . . .
C2 C 0.0697(2) 0.250000 0.1723(2) 0.0225(5) Uani 1 2 d S T P . .
C3 C -0.0257(2) 0.250000 0.0646(2) 0.0289(6) Uani 1 2 d S T P . .
H3A H -0.091393 0.261281 0.072782 0.043 Uiso 0.5 1 calc R U P A -1
H3B H -0.026771 0.129410 0.028320 0.043 Uiso 0.5 1 calc R U P A -1
H3C H -0.020102 0.359309 0.023732 0.043 Uiso 0.5 1 calc R U P A -1
C4 C 0.1787(2) 0.250000 0.1705(2) 0.0205(5) Uani 1 2 d S T P . .
C5 C 0.1882(2) 0.250000 0.0767(2) 0.0215(5) Uani 1 2 d S T P . .
H5 H 0.124647 0.250000 0.013150 0.026 Uiso 1 2 calc R U P . .
C6 C 0.2853(2) 0.250000 0.07037(19) 0.0191(4) Uani 1 2 d S T P . .
C7 C 0.1841(3) 0.250000 -0.1273(3) 0.079(2) Uani 1 2 d S T P . .
H7A H 0.158396 0.382860 -0.144278 0.119 Uiso 0.5 1 d R U P B -1
H7B H 0.124(7) 0.199(15) -0.127(7) 0.119 Uiso 0.5 1 d . U P C -1
H7C H 0.200(6) 0.24(6) -0.189(6) 0.119 Uiso 0.5 1 d . U P D -1
C8 C 0.2917(2) 0.250000 -0.0343(2) 0.0246(5) Uani 1 2 d S T P . .
C9 C 0.3519(4) 0.0733(7) -0.0372(3) 0.0965(17) Uani 1 1 d . U . . .
H9A H 0.422939 0.075540 0.021855 0.145 Uiso 1 1 calc R U . . .
H9B H 0.358531 0.070531 -0.102928 0.145 Uiso 1 1 calc R U . . .
H9C H 0.313660 -0.041867 -0.032569 0.145 Uiso 1 1 calc R U . . .
C10 C 0.4415(2) 0.250000 0.52921(19) 0.0188(4) Uani 1 2 d S T P . .
C11 C 0.3304(2) 0.250000 0.4876(2) 0.0235(5) Uani 1 2 d S T P . .
H11 H 0.288724 0.250000 0.413914 0.028 Uiso 1 2 calc R U P . .
C12 C 0.2807(2) 0.250000 0.5524(2) 0.0270(5) Uani 1 2 d S T P . .
H12 H 0.205183 0.250000 0.522820 0.032 Uiso 1 2 calc R U P . .
C13 C 0.3400(2) 0.250000 0.6611(2) 0.0278(5) Uani 1 2 d S T P . .
H13 H 0.305087 0.250000 0.705169 0.033 Uiso 1 2 calc R U P . .
C14 C 0.4485(2) 0.250000 0.7036(2) 0.0252(5) Uani 1 2 d S T P . .
H14 H 0.488592 0.250000 0.777478 0.030 Uiso 1 2 calc R U P . .
C15 C 0.5023(2) 0.250000 0.6395(2) 0.0204(5) Uani 1 2 d S T P . .
C16 C 0.6152(2) 0.250000 0.6828(2) 0.0215(5) Uani 1 2 d S T P . .
C17 C 0.6840(2) 0.250000 0.7989(2) 0.0273(5) Uani 1 2 d S T P . .
H17A H 0.757806 0.223444 0.813112 0.041 Uiso 0.5 1 calc R U P E -1
H17B H 0.659057 0.150230 0.831641 0.041 Uiso 0.5 1 calc R U P E -1
H17C H 0.679816 0.376327 0.827746 0.041 Uiso 0.5 1 calc R U P E -1
C18 C 0.6602(2) 0.250000 0.6150(2) 0.0215(5) Uani 1 2 d S T P . .
H18 H 0.735523 0.250000 0.642278 0.026 Uiso 1 2 calc R U P . .
C19 C 0.5978(2) 0.250000 0.50547(19) 0.0189(4) Uani 1 2 d S T P . .
C20 C 0.64194(19) 0.250000 0.43106(19) 0.0185(4) Uani 1 2 d S T P . .
C21 C 0.5654(2) 0.250000 0.3295(2) 0.0195(5) Uani 1 2 d S T P . .
C22 C 0.7494(2) 0.250000 0.4408(2) 0.0208(5) Uani 1 2 d S T P . .
C23 C 0.8497(2) 0.250000 0.5279(2) 0.0264(5) Uani 1 2 d S T P . .
H23 H 0.854498 0.250000 0.596511 0.032 Uiso 1 2 calc R U P . .
C24 C 0.9415(2) 0.250000 0.5141(3) 0.0355(7) Uani 1 2 d S T P . .
H24 H 1.008736 0.250000 0.573701 0.043 Uiso 1 2 calc R U P . .
C25 C 0.9375(2) 0.250000 0.4147(3) 0.0383(7) Uani 1 2 d S T P . .
H25 H 1.001461 0.250000 0.406873 0.046 Uiso 1 2 calc R U P . .
C26 C 0.8399(2) 0.250000 0.3270(2) 0.0328(6) Uani 1 2 d S T P . .
H26 H 0.836142 0.250000 0.258726 0.039 Uiso 1 2 calc R U P . .
C27 C 0.7478(2) 0.250000 0.3408(2) 0.0230(5) Uani 1 2 d S T P . .


_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
Pt1 O1 1.9922(18) . ?
Pt1 O2 2.0876(18) . ?
Pt1 N1 2.063(2) . ?
Pt1 C21 1.923(3) . ?
S1 C21 1.724(2) . ?
S1 C27 1.746(3) . ?
O1 C6 1.281(3) . ?
O2 C4 1.269(3) . ?
N1 C10 1.392(3) . ?
N1 C19 1.354(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.535(2) . ?
C2 C3 1.527(4) . ?
C2 C4 1.536(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.400(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(3) . ?
C6 C8 1.532(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.91(9) . ?
C7 H7C 1.00(8) . ?
C7 C8 1.506(4) . ?
C8 C9 1.499(3) . ?
C8 C9 1.499(3) 4_565 ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.401(4) . ?
C10 C15 1.420(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.365(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.416(3) . ?
C15 C16 1.422(4) . ?
C16 C17 1.503(4) . ?
C16 C18 1.366(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.414(3) . ?
C19 C20 1.443(3) . ?
C20 C21 1.369(4) . ?
C20 C22 1.449(3) . ?
C22 C23 1.406(4) . ?
C22 C27 1.414(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(4) . ?

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
O1 Pt1 O2 87.35(7) . . ?
O1 Pt1 N1 168.56(8) . . ?
N1 Pt1 O2 104.09(8) . . ?
C21 Pt1 O1 89.47(9) . . ?
C21 Pt1 O2 176.81(8) . . ?
C21 Pt1 N1 79.10(9) . . ?
C21 S1 C27 91.61(12) . . ?
C6 O1 Pt1 129.83(16) . . ?
C4 O2 Pt1 127.52(17) . . ?
C10 N1 Pt1 127.75(17) . . ?
C19 N1 Pt1 113.97(16) . . ?
C19 N1 C10 118.3(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C1 109.1(2) . 4_565 ?
C1 C2 C4 106.95(15) 4_565 . ?
C1 C2 C4 106.95(15) . . ?
C3 C2 C1 109.43(15) . . ?
C3 C2 C1 109.43(15) . 4_565 ?
C3 C2 C4 114.8(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 C2 112.6(2) . . ?
O2 C4 C5 125.5(2) . . ?
C5 C4 C2 121.9(2) . . ?
C4 C5 H5 117.8 . . ?
C4 C5 C6 124.4(2) . . ?
C6 C5 H5 117.8 . . ?
O1 C6 C5 125.4(2) . . ?
O1 C6 C8 112.1(2) . . ?
C5 C6 C8 122.5(2) . . ?
H7A C7 H7B 97.5 . . ?
H7A C7 H7C 92.9 . . ?
H7B C7 H7C 122(10) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 124(5) . . ?
C8 C7 H7C 104(4) . . ?
C7 C8 C6 113.0(2) . . ?
C9 C8 C6 107.56(17) . . ?
C9 C8 C6 107.57(17) 4_565 . ?
C9 C8 C7 109.4(2) . . ?
C9 C8 C7 109.4(2) 4_565 . ?
C9 C8 C9 109.7(5) . 4_565 ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 119.9(2) . . ?
N1 C10 C15 121.3(2) . . ?
C11 C10 C15 118.8(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C16 119.4(2) . . ?
C14 C15 C10 118.9(2) . . ?
C14 C15 C16 121.8(2) . . ?
C15 C16 C17 121.9(2) . . ?
C18 C16 C15 117.7(2) . . ?
C18 C16 C17 120.4(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18 119.1 . . ?
C16 C18 C19 121.8(2) . . ?
C19 C18 H18 119.1 . . ?
N1 C19 C18 121.5(2) . . ?
N1 C19 C20 114.8(2) . . ?
C18 C19 C20 123.6(2) . . ?
C19 C20 C22 133.8(2) . . ?
C21 C20 C19 112.7(2) . . ?
C21 C20 C22 113.5(2) . . ?
S1 C21 Pt1 127.92(15) . . ?
C20 C21 Pt1 119.41(18) . . ?
C20 C21 S1 112.67(19) . . ?
C23 C22 C20 132.6(2) . . ?
C23 C22 C27 117.0(2) . . ?
C27 C22 C20 110.4(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(3) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.7(3) . . ?
C27 C26 H26 120.6 . . ?
C22 C27 S1 111.86(19) . . ?
C26 C27 S1 125.5(2) . . ?
C26 C27 C22 122.7(3) . . ?

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
Pt1 O1 C6 C5 0.000(0) . . . . ?
Pt1 O1 C6 C8 180.000(0) . . . . ?
Pt1 O2 C4 C2 180.000(0) . . . . ?
Pt1 O2 C4 C5 0.000(0) . . . . ?
Pt1 N1 C10 C11 0.000(1) . . . . ?
Pt1 N1 C10 C15 180.000(1) . . . . ?
Pt1 N1 C19 C18 180.000(1) . . . . ?
Pt1 N1 C19 C20 0.000(1) . . . . ?
O1 C6 C8 C7 180.000(0) . . . . ?
O1 C6 C8 C9 59.1(3) . . . . ?
O1 C6 C8 C9 -59.1(3) . . . 4_565 ?
O2 C4 C5 C6 0.000(0) . . . . ?
N1 C10 C11 C12 180.000(1) . . . . ?
N1 C10 C15 C14 180.000(1) . . . . ?
N1 C10 C15 C16 0.000(1) . . . . ?
N1 C19 C20 C21 0.000(1) . . . . ?
N1 C19 C20 C22 180.000(1) . . . . ?
C1 C2 C4 O2 -58.40(15) . . . . ?
C1 C2 C4 O2 58.40(15) 4_565 . . . ?
C1 C2 C4 C5 121.60(15) . . . . ?
C1 C2 C4 C5 -121.60(15) 4_565 . . . ?
C2 C4 C5 C6 180.000(0) . . . . ?
C3 C2 C4 O2 180.000(0) . . . . ?
C3 C2 C4 C5 0.000(0) . . . . ?
C4 C5 C6 O1 0.000(0) . . . . ?
C4 C5 C6 C8 180.000(0) . . . . ?
C5 C6 C8 C7 0.000(0) . . . . ?
C5 C6 C8 C9 120.9(3) . . . 4_565 ?
C5 C6 C8 C9 -120.9(3) . . . . ?
C10 N1 C19 C18 0.000(1) . . . . ?
C10 N1 C19 C20 180.000(1) . . . . ?
C10 C11 C12 C13 0.000(1) . . . . ?
C10 C15 C16 C17 180.000(1) . . . . ?
C10 C15 C16 C18 0.000(1) . . . . ?
C11 C10 C15 C14 0.000(1) . . . . ?
C11 C10 C15 C16 180.000(1) . . . . ?
C11 C12 C13 C14 0.000(1) . . . . ?
C12 C13 C14 C15 0.000(1) . . . . ?
C13 C14 C15 C10 0.000(1) . . . . ?
C13 C14 C15 C16 180.000(1) . . . . ?
C14 C15 C16 C17 0.000(1) . . . . ?
C14 C15 C16 C18 180.000(1) . . . . ?
C15 C10 C11 C12 0.000(1) . . . . ?
C15 C16 C18 C19 0.000(1) . . . . ?
C16 C18 C19 N1 0.000(1) . . . . ?
C16 C18 C19 C20 180.000(1) . . . . ?
C17 C16 C18 C19 180.000(1) . . . . ?
C18 C19 C20 C21 180.000(1) . . . . ?
C18 C19 C20 C22 0.000(1) . . . . ?
C19 N1 C10 C11 180.000(1) . . . . ?
C19 N1 C10 C15 0.000(1) . . . . ?
C19 C20 C21 Pt1 0.000(1) . . . . ?
C19 C20 C21 S1 180.000(1) . . . . ?
C19 C20 C22 C23 0.000(1) . . . . ?
C19 C20 C22 C27 180.000(1) . . . . ?
C20 C22 C23 C24 180.000(1) . . . . ?
C20 C22 C27 S1 0.000(1) . . . . ?
C20 C22 C27 C26 180.000(1) . . . . ?
C21 S1 C27 C22 0.000(0) . . . . ?
C21 S1 C27 C26 180.000(0) . . . . ?
C21 C20 C22 C23 180.000(1) . . . . ?
C21 C20 C22 C27 0.000(1) . . . . ?
C22 C20 C21 Pt1 180.000(0) . . . . ?
C22 C20 C21 S1 0.000(1) . . . . ?
C22 C23 C24 C25 0.000(1) . . . . ?
C23 C22 C27 S1 180.000(1) . . . . ?
C23 C22 C27 C26 0.000(1) . . . . ?
C23 C24 C25 C26 0.000(1) . . . . ?
C24 C25 C26 C27 0.000(1) . . . . ?
C25 C26 C27 S1 180.000(1) . . . . ?
C25 C26 C27 C22 0.000(1) . . . . ?
C27 S1 C21 Pt1 180.000(0) . . . . ?
C27 S1 C21 C20 0.000(0) . . . . ?
C27 C22 C23 C24 0.000(1) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_37
_database_code_depnum_ccdc_archive 'CCDC 2454098'
loop_
_audit_author_name
_audit_author_address
'Wenping Liu'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2025-08-26 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_audit_creation_date             2025-08-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C47 H43 Ir N2 O2 S2, 0.833(C H2 Cl2), 0.167(C6 H14)'
_chemical_formula_sum            'C48.84 H47.01 Cl1.67 Ir N2 O2 S2'
_chemical_formula_weight         1009.27
_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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.5136(7)
_cell_length_b                   30.4253(11)
_cell_length_c                   15.9205(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.0370(10)
_cell_angle_gamma                90
_cell_volume                     8822.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9378
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.263
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1347 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.7158.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4059
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.159
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            122142
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.510
_diffrn_reflns_theta_min         2.163
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14127
_reflns_number_total             16410
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.074
_refine_diff_density_min         -2.101
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         16410
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+50.3234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1120
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42B-C40 = C41A-C40 = C41B-C40 = C43B-C40 = C43A-C40 = C42A-C40
 1.5 with sigma of 0.01
 C97-C98 = C98-C99 = C99-C100 = C100-C101 = C101-C102
 1.52 with sigma of 0.02
 C41B-C43B
 2.35 with sigma of 0.01
 C97-C99 = C100-C102
 2.53 with sigma of 0.04
 C98-C100 = C99-C101
 2.54 with sigma of 0.04
 Cl1A-C95A \\sim Cl2A-C95A
 with sigma of 0.02
 Cl1A-C95A \\sim Cl2A-C95A \\sim Cl3A-C96A \\sim Cl4A-C96A
 with sigma of 0.02
 Cl2A-C95A \\sim Cl2B-C95B
 with sigma of 0.02
 Cl1A-C95A \\sim Cl1B-C95B
 with sigma of 0.02
 Cl2A-Cl1A \\sim Cl2B-Cl1B
 with sigma of 0.04
 C97-C98 \\sim C98-C99 \\sim C99-C100 \\sim C100-C101 \\sim C101-C102
 with sigma of 0.02
 C97-C99 \\sim C99-C101 \\sim C98-C100 \\sim C100-C102
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C97 \\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(Cl1A) \\sim Ueq, Uanis(C95A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C42A) \\sim Ueq, Uanis(C42B) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C41B) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C43B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C100)
\\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Cl4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1A) = Uanis(Cl2A)
Uanis(C42A) = Uanis(C43A) = Uanis(C43B) = Uanis(C41B) = Uanis(C41A) =
Uanis(C42B)
Uanis(Cl2A) = Uanis(Cl1B) = Uanis(Cl1A) = Uanis(Cl2B)
Uanis(C95B) = Uanis(C95A)
Uanis(C102) = Uanis(C97) = Uanis(C98) = Uanis(C99) = Uanis(C100) = Uanis(C101)
Uanis(C97) = Uanis(C96A)
Uanis(C97) = Uanis(C98) = Uanis(C99) = Uanis(C100) = Uanis(C101) = Uanis(C102)
4. Rigid body (RIGU) restrains
 C97, C98, C99, C100, C101, C102
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C41B)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42B)=Sof(H42D)=Sof(H42E)=
 Sof(H42F)=Sof(C43B)=Sof(H43G)=Sof(H43H)=Sof(H43I)=Sof(Cl1B)=Sof(Cl2B)=
 Sof(C95B)=Sof(H95A)=Sof(H95B)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C98)=
 Sof(H98A)=Sof(H98B)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C100)=Sof(H10A)=Sof(H10B)=
 Sof(C101)=Sof(H10C)=Sof(H10D)=Sof(C102)=Sof(H10E)=Sof(H10F)=Sof(H10G)=1-FVAR(1)
 Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42A)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(Cl3A)=Sof(Cl4A)=
 Sof(C96A)=Sof(H96A)=Sof(H96B)=Sof(Cl1A)=Sof(Cl2A)=Sof(C95A)=Sof(H95C)=
 Sof(H95D)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C96A(H96A,H96B), C95B(H95A,H95B), C95A(H95C,H95D), C98(H98A,H98B), C99(H99A,
 H99B), C100(H10A,H10B), C101(H10C,H10D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C14(H14), C15(H15), C16(H16),
 C17(H17), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28), C31(H31), C32(H32),
  C33(H33), C34(H34), C38(H38), C41(H41), C51(H51), C52(H52), C53(H53),
 C54(H54), C57(H57), C60(H60), C61(H61), C62(H62), C63(H63), C79(H79), C80(H80),
  C81(H81), C82(H82), C83(H83), C87(H87), C88(H88), C89(H89), C90(H90)
6.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C36(H36A,H36B,H36C), C41A(H41A,H41B,H41C), C41B(H41D,
 H41E,H41F), C42A(H42A,H42B,H42C), C42B(H42D,H42E,H42F), C43(H43A,H43B,H43C),
 C43A(H43D,H43E,H43F), C43B(H43G,H43H,H43I), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C56(H56A,H56B,H56C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C),
 C85(H85A,H85B,H85C), C97(H97A,H97B,H97C), C102(H10E,H10F,H10G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ir1 Ir 0.62117(2) 0.55748(2) 0.82733(2) 0.02220(7) Uani 1 1 d . . . . .
S1 S 0.56816(9) 0.45241(5) 0.78468(11) 0.0272(3) Uani 1 1 d . . . . .
S2 S 0.45417(9) 0.60299(6) 0.74442(11) 0.0290(4) Uani 1 1 d . . . . .
O2 O 0.7300(2) 0.54460(14) 0.8343(3) 0.0248(9) Uani 1 1 d . . . . .
O3 O 0.6644(2) 0.61405(14) 0.9064(3) 0.0280(10) Uani 1 1 d . . . . .
N1 N 0.6127(3) 0.57950(18) 0.6992(4) 0.0269(12) Uani 1 1 d . . . . .
N2 N 0.6232(3) 0.53312(17) 0.9510(3) 0.0223(11) Uani 1 1 d . . . . .
C1 C 0.6185(4) 0.6222(2) 0.6732(5) 0.0298(15) Uani 1 1 d . . . . .
C2 C 0.6122(4) 0.6577(2) 0.7260(5) 0.0359(16) Uani 1 1 d . . . . .
H2 H 0.606848 0.652025 0.781983 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6135(4) 0.7001(3) 0.6991(6) 0.0457(19) Uani 1 1 d . . . . .
H3 H 0.607764 0.723547 0.735311 0.055 Uiso 1 1 calc R U . . .
C4 C 0.6234(5) 0.7089(3) 0.6179(6) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.624849 0.738453 0.599373 0.060 Uiso 1 1 calc R U . . .
C5 C 0.6310(4) 0.6755(3) 0.5657(5) 0.0427(19) Uani 1 1 d . . . . .
H5 H 0.637570 0.682138 0.510788 0.051 Uiso 1 1 calc R U . . .
C6 C 0.6293(4) 0.6311(2) 0.5907(5) 0.0349(16) Uani 1 1 d . . . . .
C7 C 0.6350(4) 0.5952(3) 0.5373(5) 0.0368(17) Uani 1 1 d . . . . .
C8 C 0.6227(4) 0.5540(2) 0.5616(5) 0.0326(15) Uani 1 1 d . . . . .
H8 H 0.622833 0.529990 0.523528 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6099(3) 0.5461(2) 0.6419(4) 0.0262(14) Uani 1 1 d . . . . .
C10 C 0.5931(3) 0.5041(2) 0.6704(4) 0.0259(14) Uani 1 1 d . . . . .
C11 C 0.5901(3) 0.5039(2) 0.7552(4) 0.0244(13) Uani 1 1 d . . . . .
C12 C 0.5615(4) 0.4298(2) 0.6808(4) 0.0297(15) Uani 1 1 d . . . . .
C13 C 0.5764(3) 0.4619(2) 0.6246(4) 0.0284(14) Uani 1 1 d . . . . .
C14 C 0.5722(4) 0.4477(2) 0.5390(5) 0.0363(16) Uani 1 1 d . . . . .
H14 H 0.580477 0.468059 0.498365 0.044 Uiso 1 1 calc R U . . .
C15 C 0.5563(4) 0.4042(3) 0.5134(5) 0.0429(19) Uani 1 1 d . . . . .
H15 H 0.553631 0.395144 0.455192 0.051 Uiso 1 1 calc R U . . .
C16 C 0.5441(4) 0.3739(3) 0.5713(5) 0.0427(18) Uani 1 1 d . . . . .
H16 H 0.534841 0.344093 0.553231 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5454(4) 0.3865(2) 0.6547(5) 0.0375(17) Uani 1 1 d . . . . .
H17 H 0.535366 0.365891 0.693568 0.045 Uiso 1 1 calc R U . . .
C18 C 0.6525(5) 0.6024(3) 0.4525(5) 0.050(2) Uani 1 1 d . . . . .
H18A H 0.615213 0.621661 0.411189 0.074 Uiso 1 1 calc R U . . .
H18B H 0.652550 0.574102 0.423289 0.074 Uiso 1 1 calc R U . . .
H18C H 0.700897 0.616190 0.468551 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5677(3) 0.5484(2) 0.9751(4) 0.0242(13) Uani 1 1 d . . . . .
C20 C 0.5112(3) 0.5713(2) 0.9061(4) 0.0242(13) Uani 1 1 d . . . . .
C21 C 0.4435(3) 0.5929(2) 0.9024(4) 0.0249(13) Uani 1 1 d . . . . .
C22 C 0.4102(3) 0.5973(2) 0.9672(5) 0.0295(15) Uani 1 1 d . . . . .
H22 H 0.432142 0.584242 1.024890 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3457(4) 0.6206(2) 0.9467(5) 0.0355(16) Uani 1 1 d . . . . .
H23 H 0.323928 0.623553 0.991003 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3117(4) 0.6400(2) 0.8631(5) 0.0370(17) Uani 1 1 d . . . . .
H24 H 0.267562 0.656137 0.851168 0.044 Uiso 1 1 calc R U . . .
C25 C 0.3417(4) 0.6359(2) 0.7978(5) 0.0319(15) Uani 1 1 d . . . . .
H25 H 0.318719 0.649095 0.740486 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4064(3) 0.6119(2) 0.8169(4) 0.0276(14) Uani 1 1 d . . . . .
C27 C 0.5238(3) 0.5756(2) 0.8258(4) 0.0236(13) Uani 1 1 d . . . . .
C28 C 0.5693(4) 0.5417(2) 1.0638(4) 0.0271(14) Uani 1 1 d . . . . .
H28 H 0.530390 0.553304 1.079652 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6237(3) 0.5195(2) 1.1267(4) 0.0260(14) Uani 1 1 d . . . . .
C30 C 0.6796(3) 0.5008(2) 1.1001(4) 0.0245(13) Uani 1 1 d . . . . .
C31 C 0.7360(3) 0.4745(2) 1.1585(4) 0.0278(14) Uani 1 1 d . . . . .
H31 H 0.738305 0.470126 1.218536 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7873(4) 0.4551(2) 1.1314(5) 0.0321(15) Uani 1 1 d . . . . .
H32 H 0.824938 0.437563 1.172116 0.039 Uiso 1 1 calc R U . . .
C33 C 0.7843(3) 0.4612(2) 1.0433(5) 0.0291(15) Uani 1 1 d . . . . .
H33 H 0.819665 0.447319 1.023986 0.035 Uiso 1 1 calc R U . . .
C34 C 0.7310(3) 0.4870(2) 0.9841(4) 0.0283(14) Uani 1 1 d . . . . .
H34 H 0.730161 0.491175 0.924620 0.034 Uiso 1 1 calc R U . . .
C35 C 0.6776(3) 0.5074(2) 1.0110(4) 0.0232(13) Uani 1 1 d . . . . .
C36 C 0.6244(4) 0.5138(3) 1.2206(4) 0.0349(16) Uani 1 1 d . . . . .
H36A H 0.584465 0.531007 1.227907 0.052 Uiso 1 1 calc R U . . .
H36B H 0.671530 0.524028 1.263791 0.052 Uiso 1 1 calc R U . . .
H36C H 0.617756 0.482677 1.231471 0.052 Uiso 1 1 calc R U . . .
C37 C 0.7855(4) 0.5697(2) 0.8674(4) 0.0279(14) Uani 1 1 d . . . . .
C38 C 0.7878(4) 0.6079(2) 0.9157(5) 0.0389(17) Uani 1 1 d . . . . .
H38 H 0.833435 0.623008 0.937515 0.047 Uiso 1 1 calc R U . . .
C39 C 0.7302(4) 0.6266(2) 0.9357(5) 0.0329(15) Uani 1 1 d . . . . .
C40 C 0.7448(4) 0.6672(3) 0.9962(6) 0.061(3) Uani 1 1 d D . . . .
C41A C 0.6769(7) 0.6889(5) 0.9959(12) 0.077(3) Uani 0.665(4) 1 d D U P A 1
H41A H 0.689101 0.717655 1.025257 0.115 Uiso 0.665(4) 1 calc R U P A 1
H41B H 0.653371 0.670633 1.028464 0.115 Uiso 0.665(4) 1 calc R U P A 1
H41C H 0.643204 0.692860 0.933633 0.115 Uiso 0.665(4) 1 calc R U P A 1
C41B C 0.7073(14) 0.6537(10) 1.0621(16) 0.077(3) Uani 0.335(4) 1 d D U P A 2
H41D H 0.656084 0.645721 1.028313 0.115 Uiso 0.335(4) 1 calc R U P A 2
H41E H 0.708850 0.678263 1.102449 0.115 Uiso 0.335(4) 1 calc R U P A 2
H41F H 0.733039 0.628354 1.097561 0.115 Uiso 0.335(4) 1 calc R U P A 2
C42A C 0.7682(10) 0.7033(4) 0.9427(10) 0.077(3) Uani 0.665(4) 1 d D U P A 1
H42A H 0.736756 0.701686 0.879036 0.115 Uiso 0.665(4) 1 calc R U P A 1
H42B H 0.819471 0.698582 0.948823 0.115 Uiso 0.665(4) 1 calc R U P A 1
H42C H 0.763202 0.732288 0.966625 0.115 Uiso 0.665(4) 1 calc R U P A 1
C42B C 0.7057(19) 0.7070(7) 0.9481(19) 0.077(3) Uani 0.335(4) 1 d D U P A 2
H42D H 0.652951 0.700933 0.921387 0.115 Uiso 0.335(4) 1 calc R U P A 2
H42E H 0.724277 0.714855 0.900441 0.115 Uiso 0.335(4) 1 calc R U P A 2
H42F H 0.714186 0.731459 0.990681 0.115 Uiso 0.335(4) 1 calc R U P A 2
C43 C 0.9176(4) 0.5856(3) 0.8791(6) 0.0449(19) Uani 1 1 d . . . . .
H43A H 0.903241 0.613954 0.848655 0.067 Uiso 1 1 calc R U . . .
H43B H 0.958742 0.573389 0.865115 0.067 Uiso 1 1 calc R U . . .
H43C H 0.932546 0.589775 0.944284 0.067 Uiso 1 1 calc R U . . .
C43A C 0.8093(8) 0.6628(6) 1.0808(9) 0.077(3) Uani 0.665(4) 1 d D U P A 1
H43D H 0.800965 0.638712 1.116859 0.115 Uiso 0.665(4) 1 calc R U P A 1
H43E H 0.816482 0.690286 1.115020 0.115 Uiso 0.665(4) 1 calc R U P A 1
H43F H 0.853139 0.656534 1.066454 0.115 Uiso 0.665(4) 1 calc R U P A 1
C43B C 0.8229(8) 0.6723(13) 1.0600(17) 0.077(3) Uani 0.335(4) 1 d D U P A 2
H43G H 0.843751 0.643301 1.081118 0.115 Uiso 0.335(4) 1 calc R U P A 2
H43H H 0.823794 0.690217 1.111631 0.115 Uiso 0.335(4) 1 calc R U P A 2
H43I H 0.851835 0.686802 1.028929 0.115 Uiso 0.335(4) 1 calc R U P A 2
C44 C 0.8271(4) 0.5498(3) 0.7444(5) 0.050(2) Uani 1 1 d . . . . .
H44A H 0.786307 0.528889 0.723304 0.074 Uiso 1 1 calc R U . . .
H44B H 0.867806 0.539384 0.727393 0.074 Uiso 1 1 calc R U . . .
H44C H 0.810668 0.578614 0.716781 0.074 Uiso 1 1 calc R U . . .
C45 C 0.8754(4) 0.5094(2) 0.8909(5) 0.0385(17) Uani 1 1 d . . . . .
H45A H 0.887853 0.512107 0.955987 0.058 Uiso 1 1 calc R U . . .
H45B H 0.918333 0.498742 0.878645 0.058 Uiso 1 1 calc R U . . .
H45C H 0.834795 0.488601 0.866294 0.058 Uiso 1 1 calc R U . . .
C94 C 0.8528(4) 0.5540(2) 0.8469(5) 0.0337(16) Uani 1 1 d . . . . .
Ir2 Ir 1.07488(2) 0.66941(2) 1.39807(2) 0.01940(7) Uani 1 1 d . . . . .
S3 S 0.93884(10) 0.74111(6) 1.36763(12) 0.0338(4) Uani 1 1 d . . . . .
S4 S 1.20876(10) 0.74341(6) 1.44229(12) 0.0340(4) Uani 1 1 d . . . . .
O5 O 1.1466(2) 0.61815(13) 1.4663(3) 0.0227(9) Uani 1 1 d . . . . .
O6 O 1.0042(2) 0.61980(14) 1.3201(3) 0.0238(9) Uani 1 1 d . . . . .
N3 N 1.0548(3) 0.66808(17) 1.5187(3) 0.0251(11) Uani 1 1 d . . . . .
N4 N 1.0951(3) 0.67573(16) 1.2788(3) 0.0207(11) Uani 1 1 d . . . . .
C41 C 1.0755(4) 0.5575(2) 1.3875(4) 0.0288(14) Uani 1 1 d . . . . .
H41 H 1.075785 0.526330 1.385026 0.035 Uiso 1 1 calc R U . . .
C42 C 0.9944(3) 0.72321(19) 1.2473(4) 0.0227(13) Uani 1 1 d . . . . .
C46 C 1.0033(3) 0.7138(2) 1.3349(4) 0.0239(13) Uani 1 1 d . . . . .
C48 C 1.0441(3) 0.69952(19) 1.2146(4) 0.0199(12) Uani 1 1 d . . . . .
C49 C 1.1464(3) 0.65195(18) 1.2564(4) 0.0169(12) Uani 1 1 d . . . . .
C50 C 1.1408(3) 0.6478(2) 1.1649(4) 0.0244(13) Uani 1 1 d . . . . .
C51 C 1.1920(4) 0.6213(2) 1.1450(5) 0.0370(17) Uani 1 1 d . . . . .
H51 H 1.187865 0.617826 1.084082 0.044 Uiso 1 1 calc R U . . .
C52 C 1.2474(4) 0.6003(3) 1.2109(5) 0.0423(19) Uani 1 1 d . . . . .
H52 H 1.280196 0.581433 1.195968 0.051 Uiso 1 1 calc R U . . .
C53 C 1.2551(4) 0.6070(2) 1.3004(5) 0.0376(17) Uani 1 1 d . . . . .
H53 H 1.295356 0.593930 1.346799 0.045 Uiso 1 1 calc R U . . .
C54 C 1.2061(4) 0.6319(2) 1.3230(4) 0.0296(15) Uani 1 1 d . . . . .
H54 H 1.212509 0.635646 1.384569 0.035 Uiso 1 1 calc R U . . .
C55 C 1.0844(4) 0.6717(2) 1.0975(4) 0.0281(14) Uani 1 1 d . . . . .
C56 C 1.0766(4) 0.6685(3) 1.0011(4) 0.0402(18) Uani 1 1 d . . . . .
H56A H 1.121712 0.679009 0.994047 0.060 Uiso 1 1 calc R U . . .
H56B H 1.035082 0.686574 0.964509 0.060 Uiso 1 1 calc R U . . .
H56C H 1.067948 0.637811 0.981457 0.060 Uiso 1 1 calc R U . . .
C57 C 1.0397(4) 0.6976(2) 1.1250(4) 0.0255(14) Uani 1 1 d . . . . .
H57 H 1.003939 0.715058 1.081556 0.031 Uiso 1 1 calc R U . . .
C58 C 0.9360(4) 0.7546(2) 1.2030(4) 0.0280(14) Uani 1 1 d . . . . .
C59 C 0.9004(4) 0.7675(2) 1.2630(5) 0.0312(15) Uani 1 1 d . . . . .
C60 C 0.8427(4) 0.7971(3) 1.2392(7) 0.049(2) Uani 1 1 d . . . . .
H60 H 0.819764 0.805125 1.280416 0.059 Uiso 1 1 calc R U . . .
C61 C 0.8196(5) 0.8145(3) 1.1529(7) 0.056(2) Uani 1 1 d . . . . .
H61 H 0.780055 0.834868 1.134755 0.068 Uiso 1 1 calc R U . . .
C62 C 0.8532(4) 0.8028(3) 1.0928(6) 0.051(2) Uani 1 1 d . . . . .
H62 H 0.836342 0.815177 1.034095 0.061 Uiso 1 1 calc R U . . .
C63 C 0.9102(4) 0.7737(2) 1.1169(5) 0.0341(16) Uani 1 1 d . . . . .
H63 H 0.932649 0.766149 1.074867 0.041 Uiso 1 1 calc R U . . .
C64 C 1.1340(4) 0.5774(2) 1.4564(4) 0.0265(14) Uani 1 1 d . . . . .
C65 C 1.0169(3) 0.5789(2) 1.3220(4) 0.0245(13) Uani 1 1 d . . . . .
C66 C 0.9611(4) 0.5535(2) 1.2439(4) 0.0308(15) Uani 1 1 d . . . . .
C67 C 0.9688(4) 0.5715(3) 1.1582(5) 0.0417(18) Uani 1 1 d . . . . .
H67A H 0.963398 0.603530 1.156652 0.063 Uiso 1 1 calc R U . . .
H67B H 0.930734 0.558647 1.105529 0.063 Uiso 1 1 calc R U . . .
H67C H 1.017361 0.563824 1.157257 0.063 Uiso 1 1 calc R U . . .
C68 C 0.8840(4) 0.5634(2) 1.2436(5) 0.0382(17) Uani 1 1 d . . . . .
H68A H 0.878602 0.550511 1.297304 0.057 Uiso 1 1 calc R U . . .
H68B H 0.847314 0.550639 1.189607 0.057 Uiso 1 1 calc R U . . .
H68C H 0.876923 0.595248 1.243737 0.057 Uiso 1 1 calc R U . . .
C69 C 0.9728(4) 0.5040(2) 1.2487(5) 0.0371(17) Uani 1 1 d . . . . .
H69A H 1.022602 0.497432 1.251020 0.056 Uiso 1 1 calc R U . . .
H69B H 0.937003 0.490240 1.195302 0.056 Uiso 1 1 calc R U . . .
H69C H 0.966302 0.492552 1.302858 0.056 Uiso 1 1 calc R U . . .
C70 C 1.1900(4) 0.5484(2) 1.5263(5) 0.0339(16) Uani 1 1 d . . . . .
C71 C 1.2285(5) 0.5179(3) 1.4805(6) 0.054(2) Uani 1 1 d . . . . .
H71A H 1.191986 0.498822 1.437496 0.081 Uiso 1 1 calc R U . . .
H71B H 1.264591 0.499726 1.526032 0.081 Uiso 1 1 calc R U . . .
H71C H 1.253372 0.535521 1.448569 0.081 Uiso 1 1 calc R U . . .
C72 C 1.2487(5) 0.5767(3) 1.5943(6) 0.056(2) Uani 1 1 d . . . . .
H72A H 1.272802 0.595107 1.562631 0.084 Uiso 1 1 calc R U . . .
H72B H 1.285176 0.557709 1.637326 0.084 Uiso 1 1 calc R U . . .
H72C H 1.225636 0.595524 1.626685 0.084 Uiso 1 1 calc R U . . .
C73 C 1.1502(5) 0.5212(3) 1.5753(5) 0.051(2) Uani 1 1 d . . . . .
H73A H 1.125805 0.540946 1.604445 0.076 Uiso 1 1 calc R U . . .
H73B H 1.185782 0.502853 1.620992 0.076 Uiso 1 1 calc R U . . .
H73C H 1.113523 0.502444 1.532012 0.076 Uiso 1 1 calc R U . . .
C74 C 1.1070(4) 0.6896(2) 1.5872(4) 0.0247(13) Uani 1 1 d . . . . .
C75 C 1.1568(4) 0.7156(2) 1.5607(4) 0.0265(14) Uani 1 1 d . . . . .
C76 C 1.2176(4) 0.7444(2) 1.6108(5) 0.0345(16) Uani 1 1 d . . . . .
C77 C 1.2511(4) 0.7620(2) 1.5530(5) 0.0376(17) Uani 1 1 d . . . . .
C78 C 1.1466(3) 0.71206(19) 1.4705(4) 0.0246(13) Uani 1 1 d . . . . .
C79 C 1.3111(5) 0.7900(3) 1.5834(6) 0.054(2) Uani 1 1 d . . . . .
H79 H 1.333458 0.801062 1.543669 0.065 Uiso 1 1 calc R U . . .
C80 C 1.3371(5) 0.8014(3) 1.6733(7) 0.065(3) Uani 1 1 d . . . . .
H80 H 1.377992 0.820679 1.695831 0.078 Uiso 1 1 calc R U . . .
C81 C 1.3053(5) 0.7855(3) 1.7297(6) 0.057(2) Uani 1 1 d . . . . .
H81 H 1.324425 0.794086 1.791127 0.069 Uiso 1 1 calc R U . . .
C82 C 1.2464(4) 0.7573(2) 1.7014(5) 0.0434(19) Uani 1 1 d . . . . .
H82 H 1.225299 0.746715 1.742843 0.052 Uiso 1 1 calc R U . . .
C83 C 1.1093(4) 0.6846(2) 1.6765(4) 0.0339(16) Uani 1 1 d . . . . .
H83 H 1.144307 0.700879 1.723414 0.041 Uiso 1 1 calc R U . . .
C84 C 1.0625(4) 0.6570(2) 1.6970(4) 0.0365(17) Uani 1 1 d . . . . .
C85 C 1.0670(5) 0.6524(3) 1.7933(5) 0.053(2) Uani 1 1 d . . . . .
H85A H 1.110106 0.668380 1.833070 0.080 Uiso 1 1 calc R U . . .
H85B H 1.071400 0.621264 1.810045 0.080 Uiso 1 1 calc R U . . .
H85C H 1.022564 0.664623 1.799370 0.080 Uiso 1 1 calc R U . . .
C86 C 1.0069(4) 0.6353(2) 1.6252(5) 0.0334(16) Uani 1 1 d . . . . .
C87 C 0.9536(5) 0.6076(2) 1.6391(6) 0.045(2) Uani 1 1 d . . . . .
H87 H 0.956904 0.601226 1.698876 0.054 Uiso 1 1 calc R U . . .
C88 C 0.8977(5) 0.5901(3) 1.5690(6) 0.054(2) Uani 1 1 d . . . . .
H88 H 0.862702 0.571331 1.579646 0.064 Uiso 1 1 calc R U . . .
C89 C 0.8921(5) 0.5998(3) 1.4811(6) 0.050(2) Uani 1 1 d . . . . .
H89 H 0.852096 0.588376 1.432062 0.060 Uiso 1 1 calc R U . . .
C90 C 0.9429(4) 0.6254(2) 1.4644(5) 0.0379(17) Uani 1 1 d . . . . .
H90 H 0.938034 0.631677 1.404087 0.046 Uiso 1 1 calc R U . . .
C91 C 1.0028(4) 0.6426(2) 1.5360(5) 0.0326(16) Uani 1 1 d . . . . .
Cl3A Cl 0.5216(2) 0.76531(13) 0.8392(3) 0.0772(13) Uani 0.665(4) 1 d D . P A 1
Cl4A Cl 0.4512(5) 0.7321(3) 0.9585(5) 0.192(4) Uani 0.665(4) 1 d D U P A 1
C96A C 0.4718(8) 0.7232(4) 0.8596(10) 0.070(3) Uani 0.665(4) 1 d D . P A 1
H96A H 0.499907 0.695495 0.866170 0.084 Uiso 0.665(4) 1 calc R U P A 1
H96B H 0.425420 0.719874 0.807404 0.084 Uiso 0.665(4) 1 calc R U P A 1
Cl1B Cl 0.6845(11) 0.6789(6) 1.2896(13) 0.173(2) Uani 0.335(4) 1 d D . P A 2
Cl2B Cl 0.5414(10) 0.6626(5) 1.1615(12) 0.173(2) Uani 0.335(4) 1 d D . P A 2
C95B C 0.6224(14) 0.6413(10) 1.226(2) 0.118(7) Uani 0.335(4) 1 d D . P A 2
H95A H 0.644056 0.626099 1.186099 0.141 Uiso 0.335(4) 1 calc R U P A 2
H95B H 0.613846 0.619036 1.266030 0.141 Uiso 0.335(4) 1 calc R U P A 2
Cl1A Cl 0.7223(6) 0.7006(3) 1.3365(7) 0.173(2) Uani 0.665(4) 1 d D U P A 1
Cl2A Cl 0.7203(5) 0.6164(3) 1.2603(6) 0.173(2) Uani 0.665(4) 1 d D U P A 1
C95A C 0.7651(12) 0.6648(5) 1.2953(16) 0.118(7) Uani 0.665(4) 1 d D U P A 1
H95C H 0.813543 0.658359 1.342013 0.141 Uiso 0.665(4) 1 calc R U P A 1
H95D H 0.774025 0.678488 1.243810 0.141 Uiso 0.665(4) 1 calc R U P A 1
C97 C 0.5125(18) 0.7994(7) 0.418(2) 0.070(3) Uani 0.335(4) 1 d D U P A 2
H97A H 0.490811 0.808570 0.354659 0.105 Uiso 0.335(4) 1 calc R U P A 2
H97B H 0.563665 0.809312 0.442893 0.105 Uiso 0.335(4) 1 calc R U P A 2
H97C H 0.484762 0.812436 0.452006 0.105 Uiso 0.335(4) 1 calc R U P A 2
C98 C 0.5099(16) 0.7488(7) 0.4235(16) 0.070(3) Uani 0.335(4) 1 d D U P A 2
H98A H 0.466905 0.737919 0.372704 0.084 Uiso 0.335(4) 1 calc R U P A 2
H98B H 0.554505 0.736478 0.416611 0.084 Uiso 0.335(4) 1 calc R U P A 2
C99 C 0.5048(12) 0.7317(8) 0.5122(17) 0.070(3) Uani 0.335(4) 1 d D U P A 2
H99A H 0.517101 0.700007 0.516281 0.084 Uiso 0.335(4) 1 calc R U P A 2
H99B H 0.544069 0.746440 0.562016 0.084 Uiso 0.335(4) 1 calc R U P A 2
C100 C 0.4337(13) 0.7365(8) 0.531(2) 0.070(3) Uani 0.335(4) 1 d D U P A 2
H10A H 0.392515 0.735582 0.472442 0.084 Uiso 0.335(4) 1 calc R U P A 2
H10B H 0.433777 0.766174 0.556517 0.084 Uiso 0.335(4) 1 calc R U P A 2
C101 C 0.4165(13) 0.7034(8) 0.5936(16) 0.070(3) Uani 0.335(4) 1 d D U P A 2
H10C H 0.418135 0.720246 0.647561 0.084 Uiso 0.335(4) 1 calc R U P A 2
H10D H 0.458493 0.682782 0.613839 0.084 Uiso 0.335(4) 1 calc R U P A 2
C102 C 0.3470(13) 0.6749(8) 0.568(2) 0.070(3) Uani 0.335(4) 1 d D U P A 2
H10E H 0.304427 0.692299 0.531057 0.105 Uiso 0.335(4) 1 calc R U P A 2
H10F H 0.339656 0.664759 0.622122 0.105 Uiso 0.335(4) 1 calc R U P A 2
H10G H 0.352499 0.649467 0.532723 0.105 Uiso 0.335(4) 1 calc R U P A 2


_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 O2 2.124(4) . ?
Ir1 O3 2.120(4) . ?
Ir1 N1 2.096(5) . ?
Ir1 N2 2.092(5) . ?
Ir1 C11 1.962(6) . ?
Ir1 C27 1.970(6) . ?
S1 C11 1.731(6) . ?
S1 C12 1.752(7) . ?
S2 C26 1.745(7) . ?
S2 C27 1.720(6) . ?
O2 C37 1.273(8) . ?
O3 C39 1.258(8) . ?
N1 C1 1.379(8) . ?
N1 C9 1.354(8) . ?
N2 C19 1.354(7) . ?
N2 C35 1.388(8) . ?
C1 C2 1.400(10) . ?
C1 C6 1.429(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.362(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.353(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(10) . ?
C6 C7 1.412(11) . ?
C7 C8 1.357(10) . ?
C7 C18 1.522(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.409(9) . ?
C9 C10 1.435(9) . ?
C10 C11 1.372(8) . ?
C10 C13 1.454(9) . ?
C12 C13 1.423(9) . ?
C12 C17 1.383(10) . ?
C13 C14 1.403(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(10) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.428(9) . ?
C19 C28 1.415(8) . ?
C20 C21 1.458(8) . ?
C20 C27 1.391(8) . ?
C21 C22 1.409(9) . ?
C21 C26 1.416(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.351(9) . ?
C29 C30 1.423(9) . ?
C29 C36 1.499(9) . ?
C30 C31 1.408(9) . ?
C30 C35 1.420(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.358(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.403(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.387(9) . ?
C37 C94 1.538(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(10) . ?
C39 C40 1.530(10) . ?
C40 C41A 1.479(9) . ?
C40 C41B 1.534(10) . ?
C40 C42A 1.556(9) . ?
C40 C42B 1.489(10) . ?
C40 C43A 1.484(9) . ?
C40 C43B 1.506(10) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C94 1.524(10) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C43B H43G 0.9800 . ?
C43B H43H 0.9800 . ?
C43B H43I 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C94 1.531(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C94 1.518(10) . ?
Ir2 O5 2.116(4) . ?
Ir2 O6 2.120(4) . ?
Ir2 N3 2.094(5) . ?
Ir2 N4 2.082(5) . ?
Ir2 C46 1.944(6) . ?
Ir2 C78 1.953(6) . ?
S3 C46 1.736(6) . ?
S3 C59 1.757(7) . ?
S4 C77 1.750(7) . ?
S4 C78 1.724(7) . ?
O5 C64 1.261(7) . ?
O6 C65 1.267(7) . ?
N3 C74 1.364(8) . ?
N3 C91 1.382(8) . ?
N4 C48 1.353(8) . ?
N4 C49 1.382(7) . ?
C41 H41 0.9500 . ?
C41 C64 1.405(9) . ?
C41 C65 1.400(9) . ?
C42 C46 1.373(8) . ?
C42 C48 1.446(8) . ?
C42 C58 1.460(9) . ?
C48 C57 1.399(8) . ?
C49 C50 1.427(8) . ?
C49 C54 1.402(9) . ?
C50 C51 1.406(9) . ?
C50 C55 1.428(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.365(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.394(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.365(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.489(8) . ?
C55 C57 1.360(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C58 C59 1.424(9) . ?
C58 C63 1.405(9) . ?
C59 C60 1.382(10) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.388(13) . ?
C62 H62 0.9500 . ?
C62 C63 1.365(10) . ?
C63 H63 0.9500 . ?
C64 C70 1.530(9) . ?
C65 C66 1.535(9) . ?
C66 C67 1.527(10) . ?
C66 C68 1.533(9) . ?
C66 C69 1.520(9) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.534(11) . ?
C70 C72 1.529(10) . ?
C70 C73 1.526(10) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.427(9) . ?
C74 C83 1.416(8) . ?
C75 C76 1.460(9) . ?
C75 C78 1.381(8) . ?
C76 C77 1.413(10) . ?
C76 C82 1.404(10) . ?
C77 C79 1.388(10) . ?
C79 H79 0.9500 . ?
C79 C80 1.379(13) . ?
C80 H80 0.9500 . ?
C80 C81 1.351(14) . ?
C81 H81 0.9500 . ?
C81 C82 1.374(12) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C83 C84 1.363(10) . ?
C84 C85 1.511(9) . ?
C84 C86 1.425(11) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.416(10) . ?
C86 C91 1.411(9) . ?
C87 H87 0.9500 . ?
C87 C88 1.360(12) . ?
C88 H88 0.9500 . ?
C88 C89 1.396(11) . ?
C89 H89 0.9500 . ?
C89 C90 1.360(10) . ?
C90 H90 0.9500 . ?
C90 C91 1.408(10) . ?
Cl3A C96A 1.708(12) . ?
Cl4A C96A 1.781(12) . ?
C96A H96A 0.9900 . ?
C96A H96B 0.9900 . ?
Cl1B C95B 1.710(17) . ?
Cl2B C95B 1.672(17) . ?
C95B H95A 0.9900 . ?
C95B H95B 0.9900 . ?
Cl1A C95A 1.645(14) . ?
Cl2A C95A 1.699(14) . ?
C95A H95C 0.9900 . ?
C95A H95D 0.9900 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 C98 1.544(13) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.541(12) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.528(13) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.536(12) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.537(13) . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?

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
O3 Ir1 O2 86.66(16) . . ?
N1 Ir1 O2 80.65(18) . . ?
N1 Ir1 O3 101.17(19) . . ?
N2 Ir1 O2 101.86(18) . . ?
N2 Ir1 O3 81.94(18) . . ?
N2 Ir1 N1 176.2(2) . . ?
C11 Ir1 O2 88.3(2) . . ?
C11 Ir1 O3 175.0(2) . . ?
C11 Ir1 N1 78.3(2) . . ?
C11 Ir1 N2 98.8(2) . . ?
C11 Ir1 C27 97.5(3) . . ?
C27 Ir1 O2 174.0(2) . . ?
C27 Ir1 O3 87.5(2) . . ?
C27 Ir1 N1 99.2(2) . . ?
C27 Ir1 N2 78.6(2) . . ?
C11 S1 C12 92.4(3) . . ?
C27 S2 C26 92.4(3) . . ?
C37 O2 Ir1 126.6(4) . . ?
C39 O3 Ir1 127.0(4) . . ?
C1 N1 Ir1 127.3(4) . . ?
C9 N1 Ir1 112.7(4) . . ?
C9 N1 C1 119.5(5) . . ?
C19 N2 Ir1 113.5(4) . . ?
C19 N2 C35 119.5(5) . . ?
C35 N2 Ir1 126.8(4) . . ?
N1 C1 C2 120.8(6) . . ?
N1 C1 C6 120.6(6) . . ?
C2 C1 C6 118.6(6) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(7) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(8) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(7) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 117.8(7) . . ?
C7 C6 C1 118.5(6) . . ?
C7 C6 C5 123.7(7) . . ?
C6 C7 C18 120.9(7) . . ?
C8 C7 C6 118.8(6) . . ?
C8 C7 C18 120.3(7) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.5(7) . . ?
C9 C8 H8 119.2 . . ?
N1 C9 C8 120.4(6) . . ?
N1 C9 C10 114.5(5) . . ?
C8 C9 C10 125.1(6) . . ?
C9 C10 C13 131.6(6) . . ?
C11 C10 C9 114.3(6) . . ?
C11 C10 C13 114.1(6) . . ?
S1 C11 Ir1 130.4(3) . . ?
C10 C11 Ir1 117.3(5) . . ?
C10 C11 S1 111.9(5) . . ?
C13 C12 S1 111.2(5) . . ?
C17 C12 S1 126.2(6) . . ?
C17 C12 C13 122.7(6) . . ?
C12 C13 C10 110.4(6) . . ?
C14 C13 C10 133.1(7) . . ?
C14 C13 C12 116.5(6) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(7) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(7) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(7) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 H17 120.7 . . ?
C16 C17 C12 118.7(7) . . ?
C16 C17 H17 120.7 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C20 115.1(5) . . ?
N2 C19 C28 119.9(6) . . ?
C28 C19 C20 125.0(5) . . ?
C19 C20 C21 133.5(6) . . ?
C27 C20 C19 114.2(5) . . ?
C27 C20 C21 112.2(6) . . ?
C22 C21 C20 131.5(6) . . ?
C22 C21 C26 117.1(6) . . ?
C26 C21 C20 111.4(6) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(6) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.9(7) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(6) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.9(7) . . ?
C26 C25 H25 120.6 . . ?
C21 C26 S2 111.3(5) . . ?
C25 C26 S2 126.5(5) . . ?
C25 C26 C21 122.2(6) . . ?
S2 C27 Ir1 130.0(3) . . ?
C20 C27 Ir1 116.8(4) . . ?
C20 C27 S2 112.6(5) . . ?
C19 C28 H28 118.6 . . ?
C29 C28 C19 122.9(6) . . ?
C29 C28 H28 118.6 . . ?
C28 C29 C30 117.5(6) . . ?
C28 C29 C36 121.4(6) . . ?
C30 C29 C36 121.1(6) . . ?
C31 C30 C29 122.2(6) . . ?
C31 C30 C35 118.3(6) . . ?
C35 C30 C29 119.5(6) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.9(6) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(6) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
N2 C35 C30 120.4(5) . . ?
N2 C35 C34 120.5(6) . . ?
C34 C35 C30 119.1(6) . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
C29 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 C38 125.9(6) . . ?
O2 C37 C94 112.9(6) . . ?
C38 C37 C94 121.2(6) . . ?
C37 C38 H38 116.6 . . ?
C37 C38 C39 126.9(7) . . ?
C39 C38 H38 116.6 . . ?
O3 C39 C38 126.3(6) . . ?
O3 C39 C40 114.3(6) . . ?
C38 C39 C40 119.3(6) . . ?
C39 C40 C41B 100.8(12) . . ?
C39 C40 C42A 104.5(8) . . ?
C41A C40 C39 113.3(8) . . ?
C41A C40 C42A 97.0(11) . . ?
C41A C40 C43A 120.7(12) . . ?
C42B C40 C39 112.8(13) . . ?
C42B C40 C41B 107(2) . . ?
C42B C40 C43B 118(2) . . ?
C43A C40 C39 113.9(10) . . ?
C43A C40 C42A 103.9(11) . . ?
C43B C40 C39 115.0(16) . . ?
C43B C40 C41B 100.5(8) . . ?
C40 C41A H41A 109.5 . . ?
C40 C41A H41B 109.5 . . ?
C40 C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40 C41B H41D 109.5 . . ?
C40 C41B H41E 109.5 . . ?
C40 C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40 C42A H42A 109.5 . . ?
C40 C42A H42B 109.5 . . ?
C40 C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C40 C42B H42D 109.5 . . ?
C40 C42B H42E 109.5 . . ?
C40 C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C94 C43 H43A 109.5 . . ?
C94 C43 H43B 109.5 . . ?
C94 C43 H43C 109.5 . . ?
C40 C43A H43D 109.5 . . ?
C40 C43A H43E 109.5 . . ?
C40 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C40 C43B H43G 109.5 . . ?
C40 C43B H43H 109.5 . . ?
C40 C43B H43I 109.5 . . ?
H43G C43B H43H 109.5 . . ?
H43G C43B H43I 109.5 . . ?
H43H C43B H43I 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C94 C44 H44A 109.5 . . ?
C94 C44 H44B 109.5 . . ?
C94 C44 H44C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C94 C45 H45A 109.5 . . ?
C94 C45 H45B 109.5 . . ?
C94 C45 H45C 109.5 . . ?
C43 C94 C37 113.7(6) . . ?
C43 C94 C44 109.0(6) . . ?
C44 C94 C37 105.9(6) . . ?
C45 C94 C37 108.1(5) . . ?
C45 C94 C43 109.8(6) . . ?
C45 C94 C44 110.3(6) . . ?
O5 Ir2 O6 86.96(16) . . ?
N3 Ir2 O5 79.74(18) . . ?
N3 Ir2 O6 103.11(19) . . ?
N4 Ir2 O5 103.23(17) . . ?
N4 Ir2 O6 80.11(18) . . ?
N4 Ir2 N3 175.8(2) . . ?
C46 Ir2 O5 176.0(2) . . ?
C46 Ir2 O6 89.8(2) . . ?
C46 Ir2 N3 98.7(2) . . ?
C46 Ir2 N4 78.5(2) . . ?
C46 Ir2 C78 94.2(3) . . ?
C78 Ir2 O5 89.1(2) . . ?
C78 Ir2 O6 175.4(2) . . ?
C78 Ir2 N3 78.6(2) . . ?
C78 Ir2 N4 98.4(2) . . ?
C46 S3 C59 92.5(3) . . ?
C78 S4 C77 92.2(3) . . ?
C64 O5 Ir2 126.6(4) . . ?
C65 O6 Ir2 127.2(4) . . ?
C74 N3 Ir2 113.0(4) . . ?
C74 N3 C91 120.2(5) . . ?
C91 N3 Ir2 125.9(4) . . ?
C48 N4 Ir2 114.1(4) . . ?
C48 N4 C49 119.3(5) . . ?
C49 N4 Ir2 125.4(4) . . ?
C64 C41 H41 116.6 . . ?
C65 C41 H41 116.6 . . ?
C65 C41 C64 126.8(6) . . ?
C46 C42 C48 113.9(5) . . ?
C46 C42 C58 114.7(6) . . ?
C48 C42 C58 131.4(6) . . ?
S3 C46 Ir2 129.8(3) . . ?
C42 C46 Ir2 118.4(4) . . ?
C42 C46 S3 111.4(5) . . ?
N4 C48 C42 113.7(5) . . ?
N4 C48 C57 120.4(5) . . ?
C57 C48 C42 125.7(6) . . ?
N4 C49 C50 120.8(5) . . ?
N4 C49 C54 121.0(5) . . ?
C54 C49 C50 118.2(5) . . ?
C49 C50 C55 118.6(5) . . ?
C51 C50 C49 118.6(6) . . ?
C51 C50 C55 122.7(6) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 C50 121.8(6) . . ?
C52 C51 H51 119.1 . . ?
C51 C52 H52 120.6 . . ?
C51 C52 C53 118.8(6) . . ?
C53 C52 H52 120.6 . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.4(7) . . ?
C54 C53 H53 119.3 . . ?
C49 C54 H54 119.6 . . ?
C53 C54 C49 120.9(6) . . ?
C53 C54 H54 119.6 . . ?
C50 C55 C56 120.5(6) . . ?
C57 C55 C50 117.5(6) . . ?
C57 C55 C56 122.0(6) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C48 C57 H57 118.6 . . ?
C55 C57 C48 122.8(6) . . ?
C55 C57 H57 118.6 . . ?
C59 C58 C42 110.0(6) . . ?
C63 C58 C42 133.2(6) . . ?
C63 C58 C59 116.8(6) . . ?
C58 C59 S3 111.4(5) . . ?
C60 C59 S3 125.9(6) . . ?
C60 C59 C58 122.8(7) . . ?
C59 C60 H60 121.2 . . ?
C59 C60 C61 117.6(8) . . ?
C61 C60 H60 121.2 . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.2(8) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.8(8) . . ?
C63 C62 H62 119.6 . . ?
C58 C63 H63 119.6 . . ?
C62 C63 C58 120.9(7) . . ?
C62 C63 H63 119.6 . . ?
O5 C64 C41 126.0(6) . . ?
O5 C64 C70 114.9(6) . . ?
C41 C64 C70 119.1(6) . . ?
O6 C65 C41 125.1(6) . . ?
O6 C65 C66 113.5(5) . . ?
C41 C65 C66 121.5(6) . . ?
C67 C66 C65 106.0(5) . . ?
C67 C66 C68 109.8(6) . . ?
C68 C66 C65 108.3(5) . . ?
C69 C66 C65 114.0(6) . . ?
C69 C66 C67 109.8(6) . . ?
C69 C66 C68 108.8(6) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C64 C70 C71 110.3(6) . . ?
C72 C70 C64 110.3(6) . . ?
C72 C70 C71 108.0(7) . . ?
C73 C70 C64 108.9(6) . . ?
C73 C70 C71 110.0(6) . . ?
C73 C70 C72 109.4(6) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N3 C74 C75 115.0(5) . . ?
N3 C74 C83 119.7(6) . . ?
C83 C74 C75 125.3(6) . . ?
C74 C75 C76 132.5(6) . . ?
C78 C75 C74 113.9(6) . . ?
C78 C75 C76 113.6(6) . . ?
C77 C76 C75 110.3(6) . . ?
C82 C76 C75 132.6(7) . . ?
C82 C76 C77 117.1(7) . . ?
C76 C77 S4 111.9(5) . . ?
C79 C77 S4 125.8(7) . . ?
C79 C77 C76 122.4(7) . . ?
S4 C78 Ir2 129.5(3) . . ?
C75 C78 Ir2 118.1(5) . . ?
C75 C78 S4 112.1(5) . . ?
C77 C79 H79 121.1 . . ?
C80 C79 C77 117.9(9) . . ?
C80 C79 H79 121.1 . . ?
C79 C80 H80 119.6 . . ?
C81 C80 C79 120.8(8) . . ?
C81 C80 H80 119.6 . . ?
C80 C81 H81 118.8 . . ?
C80 C81 C82 122.4(8) . . ?
C82 C81 H81 118.8 . . ?
C76 C82 H82 120.3 . . ?
C81 C82 C76 119.4(8) . . ?
C81 C82 H82 120.3 . . ?
C74 C83 H83 119.2 . . ?
C84 C83 C74 121.7(7) . . ?
C84 C83 H83 119.2 . . ?
C83 C84 C85 120.0(7) . . ?
C83 C84 C86 118.5(6) . . ?
C86 C84 C85 121.4(7) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 C84 122.8(6) . . ?
C91 C86 C84 119.1(6) . . ?
C91 C86 C87 118.1(7) . . ?
C86 C87 H87 119.2 . . ?
C88 C87 C86 121.5(7) . . ?
C88 C87 H87 119.2 . . ?
C87 C88 H88 120.3 . . ?
C87 C88 C89 119.4(7) . . ?
C89 C88 H88 120.3 . . ?
C88 C89 H89 119.4 . . ?
C90 C89 C88 121.2(8) . . ?
C90 C89 H89 119.4 . . ?
C89 C90 H90 119.8 . . ?
C89 C90 C91 120.4(7) . . ?
C91 C90 H90 119.8 . . ?
N3 C91 C86 120.6(6) . . ?
N3 C91 C90 120.2(6) . . ?
C90 C91 C86 119.2(6) . . ?
Cl3A C96A Cl4A 112.2(8) . . ?
Cl3A C96A H96A 109.2 . . ?
Cl3A C96A H96B 109.2 . . ?
Cl4A C96A H96A 109.2 . . ?
Cl4A C96A H96B 109.2 . . ?
H96A C96A H96B 107.9 . . ?
Cl1B C95B H95A 108.6 . . ?
Cl1B C95B H95B 108.6 . . ?
Cl2B C95B Cl1B 114.7(18) . . ?
Cl2B C95B H95A 108.6 . . ?
Cl2B C95B H95B 108.6 . . ?
H95A C95B H95B 107.6 . . ?
Cl1A C95A Cl2A 115.4(12) . . ?
Cl1A C95A H95C 108.4 . . ?
Cl1A C95A H95D 108.4 . . ?
Cl2A C95A H95C 108.4 . . ?
Cl2A C95A H95D 108.4 . . ?
H95C C95A H95D 107.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
C97 C98 H98A 108.8 . . ?
C97 C98 H98B 108.8 . . ?
H98A C98 H98B 107.7 . . ?
C99 C98 C97 113.9(16) . . ?
C99 C98 H98A 108.8 . . ?
C99 C98 H98B 108.8 . . ?
C98 C99 H99A 107.2 . . ?
C98 C99 H99B 107.2 . . ?
H99A C99 H99B 106.8 . . ?
C100 C99 C98 120.6(17) . . ?
C100 C99 H99A 107.2 . . ?
C100 C99 H99B 107.2 . . ?
C99 C100 H10A 107.5 . . ?
C99 C100 H10B 107.5 . . ?
C99 C100 C101 119.4(17) . . ?
H10A C100 H10B 107.0 . . ?
C101 C100 H10A 107.5 . . ?
C101 C100 H10B 107.5 . . ?
C100 C101 H10C 106.1 . . ?
C100 C101 H10D 106.1 . . ?
C100 C101 C102 124.9(19) . . ?
H10C C101 H10D 106.3 . . ?
C102 C101 H10C 106.1 . . ?
C102 C101 H10D 106.1 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10E C102 H10F 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 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
Ir1 O2 C37 C38 8.8(10) . . . . ?
Ir1 O2 C37 C94 -170.0(4) . . . . ?
Ir1 O3 C39 C38 6.1(11) . . . . ?
Ir1 O3 C39 C40 -176.1(5) . . . . ?
Ir1 N1 C1 C2 -16.8(9) . . . . ?
Ir1 N1 C1 C6 164.7(5) . . . . ?
Ir1 N1 C9 C8 -163.9(5) . . . . ?
Ir1 N1 C9 C10 16.2(7) . . . . ?
Ir1 N2 C19 C20 11.1(7) . . . . ?
Ir1 N2 C19 C28 -168.1(5) . . . . ?
Ir1 N2 C35 C30 166.9(4) . . . . ?
Ir1 N2 C35 C34 -13.9(8) . . . . ?
S1 C12 C13 C10 0.3(7) . . . . ?
S1 C12 C13 C14 -179.6(5) . . . . ?
S1 C12 C17 C16 -178.4(5) . . . . ?
O2 C37 C38 C39 -1.4(13) . . . . ?
O2 C37 C94 C43 175.1(6) . . . . ?
O2 C37 C94 C44 55.5(8) . . . . ?
O2 C37 C94 C45 -62.7(7) . . . . ?
O3 C39 C40 C41A -10.4(13) . . . . ?
O3 C39 C40 C41B 49.7(13) . . . . ?
O3 C39 C40 C42A -114.8(9) . . . . ?
O3 C39 C40 C42B -64(2) . . . . ?
O3 C39 C40 C43A 132.6(11) . . . . ?
O3 C39 C40 C43B 156.8(13) . . . . ?
N1 C1 C2 C3 -176.2(7) . . . . ?
N1 C1 C6 C5 176.8(6) . . . . ?
N1 C1 C6 C7 -0.9(10) . . . . ?
N1 C9 C10 C11 -6.4(8) . . . . ?
N1 C9 C10 C13 171.4(6) . . . . ?
N2 C19 C20 C21 -179.5(6) . . . . ?
N2 C19 C20 C27 -2.2(8) . . . . ?
N2 C19 C28 C29 -1.4(10) . . . . ?
C1 N1 C9 C8 8.6(9) . . . . ?
C1 N1 C9 C10 -171.2(6) . . . . ?
C1 C2 C3 C4 -1.8(12) . . . . ?
C1 C6 C7 C8 6.4(10) . . . . ?
C1 C6 C7 C18 -175.2(7) . . . . ?
C2 C1 C6 C5 -1.8(10) . . . . ?
C2 C1 C6 C7 -179.5(6) . . . . ?
C2 C3 C4 C5 0.6(13) . . . . ?
C3 C4 C5 C6 -0.1(12) . . . . ?
C4 C5 C6 C1 0.7(11) . . . . ?
C4 C5 C6 C7 178.2(7) . . . . ?
C5 C6 C7 C8 -171.1(7) . . . . ?
C5 C6 C7 C18 7.3(11) . . . . ?
C6 C1 C2 C3 2.4(11) . . . . ?
C6 C7 C8 C9 -4.7(10) . . . . ?
C7 C8 C9 N1 -2.9(10) . . . . ?
C7 C8 C9 C10 176.8(6) . . . . ?
C8 C9 C10 C11 173.8(6) . . . . ?
C8 C9 C10 C13 -8.4(11) . . . . ?
C9 N1 C1 C2 171.9(6) . . . . ?
C9 N1 C1 C6 -6.7(9) . . . . ?
C9 C10 C11 Ir1 -7.7(7) . . . . ?
C9 C10 C11 S1 179.1(4) . . . . ?
C9 C10 C13 C12 -178.6(6) . . . . ?
C9 C10 C13 C14 1.3(12) . . . . ?
C10 C13 C14 C15 178.6(7) . . . . ?
C11 S1 C12 C13 0.1(5) . . . . ?
C11 S1 C12 C17 179.1(6) . . . . ?
C11 C10 C13 C12 -0.8(8) . . . . ?
C11 C10 C13 C14 179.1(7) . . . . ?
C12 S1 C11 Ir1 -172.7(4) . . . . ?
C12 S1 C11 C10 -0.5(5) . . . . ?
C12 C13 C14 C15 -1.5(10) . . . . ?
C13 C10 C11 Ir1 174.1(4) . . . . ?
C13 C10 C11 S1 0.8(7) . . . . ?
C13 C12 C17 C16 0.5(10) . . . . ?
C13 C14 C15 C16 -0.1(11) . . . . ?
C14 C15 C16 C17 2.0(11) . . . . ?
C15 C16 C17 C12 -2.2(11) . . . . ?
C17 C12 C13 C10 -178.7(6) . . . . ?
C17 C12 C13 C14 1.3(10) . . . . ?
C18 C7 C8 C9 176.9(6) . . . . ?
C19 N2 C35 C30 -6.4(9) . . . . ?
C19 N2 C35 C34 172.8(6) . . . . ?
C19 C20 C21 C22 -1.9(12) . . . . ?
C19 C20 C21 C26 178.9(7) . . . . ?
C19 C20 C27 Ir1 -8.5(8) . . . . ?
C19 C20 C27 S2 179.6(5) . . . . ?
C19 C28 C29 C30 -2.8(10) . . . . ?
C19 C28 C29 C36 178.7(6) . . . . ?
C20 C19 C28 C29 179.5(6) . . . . ?
C20 C21 C22 C23 178.6(7) . . . . ?
C20 C21 C26 S2 0.0(7) . . . . ?
C20 C21 C26 C25 -177.5(6) . . . . ?
C21 C20 C27 Ir1 169.4(4) . . . . ?
C21 C20 C27 S2 -2.5(7) . . . . ?
C21 C22 C23 C24 0.4(11) . . . . ?
C22 C21 C26 S2 -179.3(5) . . . . ?
C22 C21 C26 C25 3.2(9) . . . . ?
C22 C23 C24 C25 0.7(11) . . . . ?
C23 C24 C25 C26 0.2(10) . . . . ?
C24 C25 C26 S2 -179.3(5) . . . . ?
C24 C25 C26 C21 -2.2(10) . . . . ?
C26 S2 C27 Ir1 -168.4(5) . . . . ?
C26 S2 C27 C20 2.2(5) . . . . ?
C26 C21 C22 C23 -2.3(10) . . . . ?
C27 S2 C26 C21 -1.2(5) . . . . ?
C27 S2 C26 C25 176.2(6) . . . . ?
C27 C20 C21 C22 -179.2(7) . . . . ?
C27 C20 C21 C26 1.6(8) . . . . ?
C28 C19 C20 C21 -0.4(12) . . . . ?
C28 C19 C20 C27 176.9(6) . . . . ?
C28 C29 C30 C31 -175.6(6) . . . . ?
C28 C29 C30 C35 2.3(9) . . . . ?
C29 C30 C31 C32 177.1(6) . . . . ?
C29 C30 C35 N2 2.2(9) . . . . ?
C29 C30 C35 C34 -177.0(6) . . . . ?
C30 C31 C32 C33 -0.1(10) . . . . ?
C31 C30 C35 N2 -179.8(6) . . . . ?
C31 C30 C35 C34 0.9(9) . . . . ?
C31 C32 C33 C34 1.0(10) . . . . ?
C32 C33 C34 C35 -0.9(10) . . . . ?
C33 C34 C35 N2 -179.3(6) . . . . ?
C33 C34 C35 C30 -0.1(9) . . . . ?
C35 N2 C19 C20 -174.8(5) . . . . ?
C35 N2 C19 C28 6.0(9) . . . . ?
C35 C30 C31 C32 -0.8(9) . . . . ?
C36 C29 C30 C31 3.0(10) . . . . ?
C36 C29 C30 C35 -179.2(6) . . . . ?
C37 C38 C39 O3 -6.9(13) . . . . ?
C37 C38 C39 C40 175.3(7) . . . . ?
C38 C37 C94 C43 -3.7(10) . . . . ?
C38 C37 C94 C44 -123.3(7) . . . . ?
C38 C37 C94 C45 118.5(7) . . . . ?
C38 C39 C40 C41A 167.6(11) . . . . ?
C38 C39 C40 C41B -132.3(13) . . . . ?
C38 C39 C40 C42A 63.3(11) . . . . ?
C38 C39 C40 C42B 114.2(19) . . . . ?
C38 C39 C40 C43A -49.4(13) . . . . ?
C38 C39 C40 C43B -25.2(15) . . . . ?
C94 C37 C38 C39 177.3(7) . . . . ?
Ir2 O5 C64 C41 11.8(9) . . . . ?
Ir2 O5 C64 C70 -169.5(4) . . . . ?
Ir2 O6 C65 C41 11.6(9) . . . . ?
Ir2 O6 C65 C66 -168.1(4) . . . . ?
Ir2 N3 C74 C75 11.2(7) . . . . ?
Ir2 N3 C74 C83 -167.8(5) . . . . ?
Ir2 N3 C91 C86 162.8(5) . . . . ?
Ir2 N3 C91 C90 -20.3(9) . . . . ?
Ir2 N4 C48 C42 12.1(6) . . . . ?
Ir2 N4 C48 C57 -163.9(5) . . . . ?
Ir2 N4 C49 C50 159.5(4) . . . . ?
Ir2 N4 C49 C54 -21.6(8) . . . . ?
S3 C59 C60 C61 -179.8(6) . . . . ?
S4 C77 C79 C80 179.7(7) . . . . ?
O5 C64 C70 C71 -118.2(7) . . . . ?
O5 C64 C70 C72 1.0(9) . . . . ?
O5 C64 C70 C73 121.1(7) . . . . ?
O6 C65 C66 C67 62.9(7) . . . . ?
O6 C65 C66 C68 -54.9(7) . . . . ?
O6 C65 C66 C69 -176.2(6) . . . . ?
N3 C74 C75 C76 177.4(7) . . . . ?
N3 C74 C75 C78 -4.1(8) . . . . ?
N3 C74 C83 C84 3.1(10) . . . . ?
N4 C48 C57 C55 1.2(10) . . . . ?
N4 C49 C50 C51 -176.5(6) . . . . ?
N4 C49 C50 C55 5.0(8) . . . . ?
N4 C49 C54 C53 177.4(6) . . . . ?
C41 C64 C70 C71 60.6(8) . . . . ?
C41 C64 C70 C72 179.8(7) . . . . ?
C41 C64 C70 C73 -60.1(8) . . . . ?
C41 C65 C66 C67 -116.9(7) . . . . ?
C41 C65 C66 C68 125.3(7) . . . . ?
C41 C65 C66 C69 4.0(9) . . . . ?
C42 C48 C57 C55 -174.3(6) . . . . ?
C42 C58 C59 S3 -0.3(7) . . . . ?
C42 C58 C59 C60 -179.9(6) . . . . ?
C42 C58 C63 C62 179.9(7) . . . . ?
C46 S3 C59 C58 1.3(5) . . . . ?
C46 S3 C59 C60 -179.1(7) . . . . ?
C46 C42 C48 N4 -6.2(8) . . . . ?
C46 C42 C48 C57 169.5(6) . . . . ?
C46 C42 C58 C59 -1.3(8) . . . . ?
C46 C42 C58 C63 178.3(7) . . . . ?
C48 N4 C49 C50 -7.8(8) . . . . ?
C48 N4 C49 C54 171.1(6) . . . . ?
C48 C42 C46 Ir2 -3.2(7) . . . . ?
C48 C42 C46 S3 -176.8(4) . . . . ?
C48 C42 C58 C59 177.5(6) . . . . ?
C48 C42 C58 C63 -2.9(12) . . . . ?
C49 N4 C48 C42 -179.3(5) . . . . ?
C49 N4 C48 C57 4.7(8) . . . . ?
C49 C50 C51 C52 -1.4(10) . . . . ?
C49 C50 C55 C56 179.8(6) . . . . ?
C49 C50 C55 C57 0.8(9) . . . . ?
C50 C49 C54 C53 -3.7(9) . . . . ?
C50 C51 C52 C53 -2.8(12) . . . . ?
C50 C55 C57 C48 -3.9(10) . . . . ?
C51 C50 C55 C56 1.3(10) . . . . ?
C51 C50 C55 C57 -177.7(6) . . . . ?
C51 C52 C53 C54 3.8(12) . . . . ?
C52 C53 C54 C49 -0.6(11) . . . . ?
C54 C49 C50 C51 4.6(9) . . . . ?
C54 C49 C50 C55 -173.9(6) . . . . ?
C55 C50 C51 C52 177.1(7) . . . . ?
C56 C55 C57 C48 177.1(6) . . . . ?
C58 C42 C46 Ir2 175.8(4) . . . . ?
C58 C42 C46 S3 2.2(7) . . . . ?
C58 C42 C48 N4 175.0(6) . . . . ?
C58 C42 C48 C57 -9.3(11) . . . . ?
C58 C59 C60 C61 -0.1(11) . . . . ?
C59 S3 C46 Ir2 -174.7(4) . . . . ?
C59 S3 C46 C42 -2.0(5) . . . . ?
C59 C58 C63 C62 -0.5(10) . . . . ?
C59 C60 C61 C62 -0.1(12) . . . . ?
C60 C61 C62 C63 0.0(13) . . . . ?
C61 C62 C63 C58 0.3(12) . . . . ?
C63 C58 C59 S3 -179.9(5) . . . . ?
C63 C58 C59 C60 0.4(10) . . . . ?
C64 C41 C65 O6 -6.8(11) . . . . ?
C64 C41 C65 C66 172.9(6) . . . . ?
C65 C41 C64 O5 -6.1(11) . . . . ?
C65 C41 C64 C70 175.2(6) . . . . ?
C74 N3 C91 C86 -5.8(10) . . . . ?
C74 N3 C91 C90 171.1(6) . . . . ?
C74 C75 C76 C77 178.7(7) . . . . ?
C74 C75 C76 C82 -2.0(13) . . . . ?
C74 C75 C78 Ir2 -5.7(7) . . . . ?
C74 C75 C78 S4 -179.2(4) . . . . ?
C74 C83 C84 C85 179.6(6) . . . . ?
C74 C83 C84 C86 -4.5(10) . . . . ?
C75 C74 C83 C84 -175.8(6) . . . . ?
C75 C76 C77 S4 0.1(8) . . . . ?
C75 C76 C77 C79 -179.1(7) . . . . ?
C75 C76 C82 C81 180.0(8) . . . . ?
C76 C75 C78 Ir2 173.0(4) . . . . ?
C76 C75 C78 S4 -0.5(7) . . . . ?
C76 C77 C79 C80 -1.2(13) . . . . ?
C77 S4 C78 Ir2 -172.1(5) . . . . ?
C77 S4 C78 C75 0.5(5) . . . . ?
C77 C76 C82 C81 -0.8(11) . . . . ?
C77 C79 C80 C81 0.3(14) . . . . ?
C78 S4 C77 C76 -0.3(6) . . . . ?
C78 S4 C77 C79 178.9(7) . . . . ?
C78 C75 C76 C77 0.3(8) . . . . ?
C78 C75 C76 C82 179.5(8) . . . . ?
C79 C80 C81 C82 0.3(15) . . . . ?
C80 C81 C82 C76 -0.1(13) . . . . ?
C82 C76 C77 S4 -179.3(6) . . . . ?
C82 C76 C77 C79 1.5(11) . . . . ?
C83 C74 C75 C76 -3.6(11) . . . . ?
C83 C74 C75 C78 174.8(6) . . . . ?
C83 C84 C86 C87 -177.0(7) . . . . ?
C83 C84 C86 C91 0.8(10) . . . . ?
C84 C86 C87 C88 174.8(7) . . . . ?
C84 C86 C91 N3 4.3(10) . . . . ?
C84 C86 C91 C90 -172.6(7) . . . . ?
C85 C84 C86 C87 -1.1(11) . . . . ?
C85 C84 C86 C91 176.6(7) . . . . ?
C86 C87 C88 C89 -0.7(13) . . . . ?
C87 C86 C91 N3 -177.8(6) . . . . ?
C87 C86 C91 C90 5.3(10) . . . . ?
C87 C88 C89 C90 2.2(13) . . . . ?
C88 C89 C90 C91 0.2(13) . . . . ?
C89 C90 C91 N3 179.1(7) . . . . ?
C89 C90 C91 C86 -4.0(11) . . . . ?
C91 N3 C74 C75 -178.8(6) . . . . ?
C91 N3 C74 C83 2.2(9) . . . . ?
C91 C86 C87 C88 -3.0(11) . . . . ?
C97 C98 C99 C100 72(3) . . . . ?
C98 C99 C100 C101 153(2) . . . . ?
C99 C100 C101 C102 -123(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
