# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 
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data_140421_s1_lm_m
_database_code_depnum_ccdc_archive 'CCDC 1006717'
_audit_update_record             
;
2014-06-04 deposited with the CCDC.
2014-12-22 downloaded from the CCDC.
;
_audit_creation_date             2014-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H39 Ir N2 O2 S2'
_chemical_formula_sum            'C39 H39 Ir N2 O2 S2'
_chemical_formula_weight         824.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         chnomg
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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4876(4)
_cell_length_b                   18.3802(6)
_cell_length_c                   27.8072(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6893.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10006
_cell_measurement_temperature    142.95(10)
_cell_measurement_theta_max      28.7920
_cell_measurement_theta_min      3.2070
_shelx_estimated_absorpt_T_max   0.432
_shelx_estimated_absorpt_T_min   0.295
_exptl_absorpt_coefficient_mu    4.032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39733
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.930
_diffrn_ambient_temperature      142.95(10)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0311494000
_diffrn_orient_matrix_UB_12      -0.0287924000
_diffrn_orient_matrix_UB_13      -0.0077648000
_diffrn_orient_matrix_UB_21      0.0345951000
_diffrn_orient_matrix_UB_22      -0.0088533000
_diffrn_orient_matrix_UB_23      -0.0183228000
_diffrn_orient_matrix_UB_31      0.0244986000
_diffrn_orient_matrix_UB_32      -0.0240977000
_diffrn_orient_matrix_UB_33      0.0159604000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5382
_reflns_number_total             7034
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.179
_refine_diff_density_min         -3.024
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.150
_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)+(0.0271P)²+57.0117P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1230
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C13(H13), C20(H20),
 C21(H21), C22(H22), C23(H23), C27(H27), C29(H29), C30(H30), C36(H36)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0359(6) 0.7737(4) 0.5415(3) 0.0278(18) Uani 1 1 d . . . . .
C2 C 0.0843(6) 0.7347(4) 0.5779(3) 0.0234(17) Uani 1 1 d . . . . .
C3 C 0.0306(6) 0.6904(4) 0.6084(3) 0.0257(17) Uani 1 1 d . . . . .
H3 H 0.0627 0.6640 0.6333 0.031 Uiso 1 1 calc R . . . .
C4 C -0.0708(6) 0.6853(5) 0.6021(3) 0.036(2) Uani 1 1 d . . . . .
H4 H -0.1087 0.6556 0.6231 0.043 Uiso 1 1 calc R . . . .
C5 C -0.1178(6) 0.7227(5) 0.5656(3) 0.038(2) Uani 1 1 d . . . . .
H5 H -0.1874 0.7178 0.5618 0.046 Uiso 1 1 calc R . . . .
C6 C -0.0658(7) 0.7672(5) 0.5346(3) 0.036(2) Uani 1 1 d . . . . .
H6 H -0.0984 0.7924 0.5093 0.043 Uiso 1 1 calc R . . . .
C7 C 0.2117(6) 0.8013(4) 0.5495(3) 0.0230(17) Uani 1 1 d . . . . .
C8 C 0.3120(6) 0.8295(4) 0.5535(3) 0.0252(18) Uani 1 1 d . . . . .
C9 C 0.3670(6) 0.7972(4) 0.5903(3) 0.0234(17) Uani 1 1 d . . . . .
C10 C 0.4659(6) 0.8202(4) 0.5961(3) 0.0260(17) Uani 1 1 d . . . . .
H10 H 0.5047 0.7992 0.6209 0.031 Uiso 1 1 calc R . . . .
C11 C 0.5088(6) 0.8728(4) 0.5665(3) 0.0286(18) Uani 1 1 d . . . . .
C12 C 0.4492(7) 0.9059(4) 0.5317(3) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.4759 0.9439 0.5125 0.041 Uiso 1 1 calc R . . . .
C13 C 0.3525(7) 0.8844(4) 0.5247(3) 0.032(2) Uani 1 1 d . . . . .
H13 H 0.3134 0.9069 0.5004 0.039 Uiso 1 1 calc R . . . .
C14 C 0.6177(6) 0.8947(5) 0.5721(3) 0.032(2) Uani 1 1 d . . . . .
C15 C 0.6231(8) 0.9712(6) 0.5938(4) 0.058(3) Uani 1 1 d . . . . .
H15A H 0.5873 1.0054 0.5731 0.087 Uiso 1 1 calc GR . . . .
H15B H 0.6927 0.9862 0.5964 0.087 Uiso 1 1 calc GR . . . .
H15C H 0.5929 0.9708 0.6259 0.087 Uiso 1 1 calc GR . . . .
C16 C 0.6678(8) 0.8943(7) 0.5225(3) 0.055(3) Uani 1 1 d . . . . .
H16A H 0.6627 0.8455 0.5084 0.083 Uiso 1 1 calc GR . . . .
H16B H 0.7378 0.9075 0.5260 0.083 Uiso 1 1 calc GR . . . .
H16C H 0.6347 0.9295 0.5014 0.083 Uiso 1 1 calc GR . . . .
C17 C 0.6746(7) 0.8415(6) 0.6034(4) 0.047(2) Uani 1 1 d . . . . .
H17A H 0.6475 0.8424 0.6361 0.071 Uiso 1 1 calc GR . . . .
H17B H 0.7447 0.8553 0.6042 0.071 Uiso 1 1 calc GR . . . .
H17C H 0.6681 0.7923 0.5901 0.071 Uiso 1 1 calc GR . . . .
C18 C 0.5514(6) 0.6598(4) 0.7151(3) 0.0301(19) Uani 1 1 d . . . . .
C19 C 0.5037(6) 0.6618(4) 0.6706(3) 0.0244(17) Uani 1 1 d . . . . .
C20 C 0.5502(6) 0.6366(4) 0.6294(3) 0.0280(18) Uani 1 1 d . . . . .
H20 H 0.5183 0.6390 0.5990 0.034 Uiso 1 1 calc R . . . .
C21 C 0.6449(7) 0.6079(5) 0.6340(3) 0.038(2) Uani 1 1 d . . . . .
H21 H 0.6786 0.5905 0.6063 0.046 Uiso 1 1 calc R . . . .
C22 C 0.6912(7) 0.6044(5) 0.6789(4) 0.042(2) Uani 1 1 d . . . . .
H22 H 0.7554 0.5835 0.6813 0.050 Uiso 1 1 calc R . . . .
C23 C 0.6463(7) 0.6301(5) 0.7191(3) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.6788 0.6280 0.7494 0.046 Uiso 1 1 calc R . . . .
C24 C 0.3897(6) 0.7184(4) 0.7167(3) 0.0273(17) Uani 1 1 d . . . . .
C25 C 0.3033(6) 0.7646(4) 0.7222(3) 0.0255(18) Uani 1 1 d . . . . .
C26 C 0.2534(6) 0.7773(4) 0.6789(3) 0.0250(17) Uani 1 1 d . . . . .
C27 C 0.1786(6) 0.8300(4) 0.6793(3) 0.0287(18) Uani 1 1 d . . . . .
H27 H 0.1439 0.8399 0.6503 0.034 Uiso 1 1 calc R . . . .
C28 C 0.1530(6) 0.8683(4) 0.7205(3) 0.032(2) Uani 1 1 d . . . . .
C29 C 0.2033(7) 0.8529(5) 0.7627(3) 0.036(2) Uani 1 1 d . . . . .
H29 H 0.1855 0.8782 0.7912 0.043 Uiso 1 1 calc R . . . .
C30 C 0.2778(7) 0.8024(5) 0.7647(3) 0.035(2) Uani 1 1 d . . . . .
H30 H 0.3116 0.7929 0.7940 0.042 Uiso 1 1 calc R . . . .
C31 C 0.0709(7) 0.9270(5) 0.7209(3) 0.035(2) Uani 1 1 d . . . . .
C32 C 0.0185(8) 0.9342(6) 0.6726(4) 0.059(3) Uani 1 1 d . . . . .
H32A H -0.0099 0.8871 0.6635 0.089 Uiso 1 1 calc GR . . . .
H32B H 0.0662 0.9497 0.6481 0.089 Uiso 1 1 calc GR . . . .
H32C H -0.0346 0.9704 0.6752 0.089 Uiso 1 1 calc GR . . . .
C33 C -0.0051(8) 0.9069(5) 0.7596(4) 0.051(3) Uani 1 1 d . . . . .
H33A H -0.0246 0.8559 0.7557 0.077 Uiso 1 1 calc GR . . . .
H33B H -0.0637 0.9381 0.7563 0.077 Uiso 1 1 calc GR . . . .
H33C H 0.0242 0.9138 0.7915 0.077 Uiso 1 1 calc GR . . . .
C34 C 0.1161(9) 1.0008(5) 0.7347(4) 0.059(3) Uani 1 1 d . . . . .
H34A H 0.0628 1.0362 0.7401 0.088 Uiso 1 1 calc GR . . . .
H34B H 0.1589 1.0180 0.7086 0.088 Uiso 1 1 calc GR . . . .
H34C H 0.1553 0.9955 0.7641 0.088 Uiso 1 1 calc GR . . . .
C35 C 0.2164(6) 0.5618(4) 0.6351(3) 0.0304(19) Uani 1 1 d . . . . .
C36 C 0.2721(7) 0.5372(5) 0.5959(3) 0.035(2) Uani 1 1 d . . . . .
H36 H 0.2653 0.4872 0.5878 0.042 Uiso 1 1 calc R . . . .
C37 C 0.3366(6) 0.5778(4) 0.5671(3) 0.0256(17) Uani 1 1 d . . . . .
C38 C 0.1474(8) 0.5089(5) 0.6588(4) 0.046(2) Uani 1 1 d . . . . .
H38A H 0.1735 0.4957 0.6905 0.068 Uiso 1 1 calc GR . . . .
H38B H 0.1415 0.4651 0.6389 0.068 Uiso 1 1 calc GR . . . .
H38C H 0.0819 0.5314 0.6625 0.068 Uiso 1 1 calc GR . . . .
C39 C 0.3975(7) 0.5368(5) 0.5301(3) 0.039(2) Uani 1 1 d . . . . .
H39A H 0.4130 0.5692 0.5031 0.059 Uiso 1 1 calc GR . . . .
H39B H 0.3595 0.4950 0.5183 0.059 Uiso 1 1 calc GR . . . .
H39C H 0.4592 0.5198 0.5448 0.059 Uiso 1 1 calc GR . . . .
Ir1 Ir 0.29841(2) 0.71568(2) 0.62433(2) 0.01945(10) Uani 1 1 d . . . . .
N1 N 0.1866(5) 0.7499(3) 0.5800(2) 0.0194(14) Uani 1 1 d . . . . .
N2 N 0.4101(5) 0.6945(3) 0.6729(2) 0.0216(14) Uani 1 1 d . . . . .
O1 O 0.2202(4) 0.6243(3) 0.65417(19) 0.0274(13) Uani 1 1 d . . . . .
O2 O 0.3531(4) 0.6448(3) 0.56947(18) 0.0250(12) Uani 1 1 d . . . . .
S1 S 0.11906(17) 0.83011(11) 0.51131(8) 0.0328(5) Uani 1 1 d . . . . .
S2 S 0.47937(18) 0.70007(12) 0.75916(8) 0.0350(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.401(11) . ?
C1 C6 1.390(12) . ?
C1 S1 1.743(9) . ?
C2 C3 1.382(11) . ?
C2 N1 1.409(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.452(11) . ?
C7 N1 1.314(9) . ?
C7 S1 1.724(8) . ?
C8 C9 1.397(11) . ?
C8 C13 1.399(11) . ?
C9 C10 1.409(11) . ?
C9 Ir1 1.999(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(11) . ?
C11 C12 1.397(12) . ?
C11 C14 1.532(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.531(12) . ?
C14 C16 1.534(12) . ?
C14 C17 1.518(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.394(11) . ?
C18 C23 1.396(12) . ?
C18 S2 1.731(9) . ?
C19 C20 1.387(11) . ?
C19 N2 1.400(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.356(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.449(11) . ?
C24 N2 1.324(9) . ?
C24 S2 1.724(8) . ?
C25 C26 1.398(11) . ?
C25 C30 1.415(11) . ?
C26 C27 1.398(11) . ?
C26 Ir1 1.989(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(11) . ?
C28 C29 1.386(12) . ?
C28 C31 1.546(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.369(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.524(13) . ?
C31 C33 1.531(12) . ?
C31 C34 1.536(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.399(12) . ?
C35 C38 1.499(11) . ?
C35 O1 1.267(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(11) . ?
C37 C39 1.519(11) . ?
C37 O2 1.253(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Ir1 N1 2.046(6) . ?
Ir1 N2 2.060(6) . ?
Ir1 O1 2.150(5) . ?
Ir1 O2 2.138(5) . ?

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
C2 C1 S1 110.6(6) . . ?
C6 C1 C2 121.0(8) . . ?
C6 C1 S1 128.3(7) . . ?
C1 C2 N1 112.7(7) . . ?
C3 C2 C1 120.0(7) . . ?
C3 C2 N1 127.2(7) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.7(8) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(8) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(8) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 H6 121.1 . . ?
C5 C6 C1 117.8(8) . . ?
C5 C6 H6 121.1 . . ?
C8 C7 S1 127.7(6) . . ?
N1 C7 C8 116.6(7) . . ?
N1 C7 S1 115.6(6) . . ?
C9 C8 C7 113.4(7) . . ?
C9 C8 C13 121.2(8) . . ?
C13 C8 C7 125.4(7) . . ?
C8 C9 C10 117.3(7) . . ?
C8 C9 Ir1 114.8(6) . . ?
C10 C9 Ir1 127.5(6) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(8) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 118.1(8) . . ?
C10 C11 C14 121.4(8) . . ?
C12 C11 C14 120.5(8) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(8) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.8(8) . . ?
C12 C13 H13 120.1 . . ?
C11 C14 C16 109.2(7) . . ?
C15 C14 C11 109.1(8) . . ?
C15 C14 C16 109.8(8) . . ?
C17 C14 C11 111.9(7) . . ?
C17 C14 C15 109.9(8) . . ?
C17 C14 C16 106.8(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 120.3(8) . . ?
C19 C18 S2 111.0(6) . . ?
C23 C18 S2 128.7(7) . . ?
C18 C19 N2 112.8(7) . . ?
C20 C19 C18 121.0(8) . . ?
C20 C19 N2 126.0(7) . . ?
C19 C20 H20 121.1 . . ?
C19 C20 C21 117.8(8) . . ?
C21 C20 H20 121.1 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(8) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(9) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 H23 120.7 . . ?
C22 C23 C18 118.6(8) . . ?
C22 C23 H23 120.7 . . ?
C25 C24 S2 127.4(6) . . ?
N2 C24 C25 117.3(7) . . ?
N2 C24 S2 114.8(6) . . ?
C26 C25 C24 113.3(7) . . ?
C26 C25 C30 121.3(8) . . ?
C30 C25 C24 124.8(8) . . ?
C25 C26 Ir1 114.4(6) . . ?
C27 C26 C25 117.2(7) . . ?
C27 C26 Ir1 128.4(6) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.5(8) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C31 122.6(8) . . ?
C29 C28 C27 118.3(8) . . ?
C29 C28 C31 119.0(7) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.1(8) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 H30 120.7 . . ?
C29 C30 C25 118.5(8) . . ?
C29 C30 H30 120.7 . . ?
C32 C31 C28 112.7(7) . . ?
C32 C31 C33 109.2(9) . . ?
C32 C31 C34 109.0(9) . . ?
C33 C31 C28 108.5(7) . . ?
C33 C31 C34 107.7(8) . . ?
C34 C31 C28 109.6(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C38 117.9(8) . . ?
O1 C35 C36 126.7(8) . . ?
O1 C35 C38 115.4(8) . . ?
C35 C36 H36 116.3 . . ?
C37 C36 C35 127.4(8) . . ?
C37 C36 H36 116.3 . . ?
C36 C37 C39 117.4(8) . . ?
O2 C37 C36 127.3(8) . . ?
O2 C37 C39 115.2(7) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C9 Ir1 N1 80.0(3) . . ?
C9 Ir1 N2 96.5(3) . . ?
C9 Ir1 O1 174.4(3) . . ?
C9 Ir1 O2 87.6(2) . . ?
C26 Ir1 C9 94.4(3) . . ?
C26 Ir1 N1 93.4(3) . . ?
C26 Ir1 N2 80.3(3) . . ?
C26 Ir1 O1 90.1(3) . . ?
C26 Ir1 O2 175.7(3) . . ?
N1 Ir1 N2 172.6(2) . . ?
N1 Ir1 O1 96.4(2) . . ?
N1 Ir1 O2 90.7(2) . . ?
N2 Ir1 O1 87.6(2) . . ?
N2 Ir1 O2 95.7(2) . . ?
O2 Ir1 O1 88.2(2) . . ?
C2 N1 Ir1 133.3(5) . . ?
C7 N1 C2 111.6(7) . . ?
C7 N1 Ir1 114.8(5) . . ?
C19 N2 Ir1 135.4(5) . . ?
C24 N2 C19 111.8(6) . . ?
C24 N2 Ir1 112.9(5) . . ?
C35 O1 Ir1 124.5(5) . . ?
C37 O2 Ir1 125.1(5) . . ?
C7 S1 C1 89.2(4) . . ?
C24 S2 C18 89.5(4) . . ?

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
C1 C2 C3 C4 0.5(12) . . . . ?
C1 C2 N1 C7 4.5(9) . . . . ?
C1 C2 N1 Ir1 177.8(5) . . . . ?
C2 C1 C6 C5 2.0(12) . . . . ?
C2 C1 S1 C7 -1.9(6) . . . . ?
C2 C3 C4 C5 0.8(13) . . . . ?
C3 C2 N1 C7 -171.7(8) . . . . ?
C3 C2 N1 Ir1 1.6(12) . . . . ?
C3 C4 C5 C6 -0.7(14) . . . . ?
C4 C5 C6 C1 -0.7(13) . . . . ?
C6 C1 C2 C3 -1.9(12) . . . . ?
C6 C1 C2 N1 -178.5(7) . . . . ?
C6 C1 S1 C7 175.4(8) . . . . ?
C7 C8 C9 C10 178.7(6) . . . . ?
C7 C8 C9 Ir1 4.6(8) . . . . ?
C7 C8 C13 C12 -179.2(8) . . . . ?
C8 C7 N1 C2 170.9(6) . . . . ?
C8 C7 N1 Ir1 -3.7(8) . . . . ?
C8 C7 S1 C1 -171.9(7) . . . . ?
C8 C9 C10 C11 -0.4(11) . . . . ?
C9 C8 C13 C12 1.8(12) . . . . ?
C9 C10 C11 C12 3.3(12) . . . . ?
C9 C10 C11 C14 -177.4(7) . . . . ?
C10 C11 C12 C13 -3.8(12) . . . . ?
C10 C11 C14 C15 -108.2(9) . . . . ?
C10 C11 C14 C16 131.7(9) . . . . ?
C10 C11 C14 C17 13.6(11) . . . . ?
C11 C12 C13 C8 1.3(13) . . . . ?
C12 C11 C14 C15 71.0(10) . . . . ?
C12 C11 C14 C16 -49.0(11) . . . . ?
C12 C11 C14 C17 -167.1(8) . . . . ?
C13 C8 C9 C10 -2.2(11) . . . . ?
C13 C8 C9 Ir1 -176.3(6) . . . . ?
C14 C11 C12 C13 177.0(8) . . . . ?
C18 C19 C20 C21 1.3(12) . . . . ?
C18 C19 N2 C24 2.4(9) . . . . ?
C18 C19 N2 Ir1 -179.1(5) . . . . ?
C19 C18 C23 C22 0.8(13) . . . . ?
C19 C18 S2 C24 -0.4(6) . . . . ?
C19 C20 C21 C22 0.3(13) . . . . ?
C20 C19 N2 C24 -174.5(8) . . . . ?
C20 C19 N2 Ir1 4.0(12) . . . . ?
C20 C21 C22 C23 -1.4(15) . . . . ?
C21 C22 C23 C18 0.8(14) . . . . ?
C23 C18 C19 C20 -1.9(12) . . . . ?
C23 C18 C19 N2 -178.9(7) . . . . ?
C23 C18 S2 C24 177.3(8) . . . . ?
C24 C25 C26 C27 -170.4(7) . . . . ?
C24 C25 C26 Ir1 10.5(9) . . . . ?
C24 C25 C30 C29 169.8(8) . . . . ?
C25 C24 N2 C19 169.3(7) . . . . ?
C25 C24 N2 Ir1 -9.6(9) . . . . ?
C25 C24 S2 C18 -169.3(8) . . . . ?
C25 C26 C27 C28 -0.5(12) . . . . ?
C26 C25 C30 C29 -0.7(13) . . . . ?
C26 C27 C28 C29 -0.7(13) . . . . ?
C26 C27 C28 C31 179.5(8) . . . . ?
C27 C28 C29 C30 1.2(13) . . . . ?
C27 C28 C31 C32 3.4(12) . . . . ?
C27 C28 C31 C33 124.4(9) . . . . ?
C27 C28 C31 C34 -118.2(9) . . . . ?
C28 C29 C30 C25 -0.5(14) . . . . ?
C29 C28 C31 C32 -176.4(9) . . . . ?
C29 C28 C31 C33 -55.4(11) . . . . ?
C29 C28 C31 C34 62.0(11) . . . . ?
C30 C25 C26 C27 1.2(12) . . . . ?
C30 C25 C26 Ir1 -178.0(6) . . . . ?
C31 C28 C29 C30 -179.0(8) . . . . ?
C35 C36 C37 C39 173.3(8) . . . . ?
C35 C36 C37 O2 -3.9(15) . . . . ?
C36 C35 O1 Ir1 9.8(12) . . . . ?
C36 C37 O2 Ir1 7.3(12) . . . . ?
C38 C35 C36 C37 176.5(9) . . . . ?
C38 C35 O1 Ir1 -172.6(6) . . . . ?
C39 C37 O2 Ir1 -169.9(5) . . . . ?
Ir1 C9 C10 C11 172.9(6) . . . . ?
Ir1 C26 C27 C28 178.6(6) . . . . ?
N1 C2 C3 C4 176.5(7) . . . . ?
N1 C7 C8 C9 -0.5(10) . . . . ?
N1 C7 C8 C13 -179.5(7) . . . . ?
N1 C7 S1 C1 4.7(6) . . . . ?
N2 C19 C20 C21 177.9(8) . . . . ?
N2 C24 C25 C26 -0.3(10) . . . . ?
N2 C24 C25 C30 -171.5(8) . . . . ?
N2 C24 S2 C18 1.8(6) . . . . ?
O1 C35 C36 C37 -6.0(15) . . . . ?
S1 C1 C2 C3 175.5(6) . . . . ?
S1 C1 C2 N1 -1.1(8) . . . . ?
S1 C1 C6 C5 -174.9(7) . . . . ?
S1 C7 C8 C9 176.1(6) . . . . ?
S1 C7 C8 C13 -2.9(12) . . . . ?
S1 C7 N1 C2 -6.2(8) . . . . ?
S1 C7 N1 Ir1 179.2(3) . . . . ?
S2 C18 C19 C20 176.0(6) . . . . ?
S2 C18 C19 N2 -1.0(9) . . . . ?
S2 C18 C23 C22 -176.7(7) . . . . ?
S2 C24 C25 C26 170.6(6) . . . . ?
S2 C24 C25 C30 -0.6(12) . . . . ?
S2 C24 N2 C19 -2.7(8) . . . . ?
S2 C24 N2 Ir1 178.4(4) . . . . ?

####################################################################### 
# 
# 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_131015_s4_lm
_database_code_depnum_ccdc_archive 'CCDC 1006718'
_audit_update_record             
;
2014-06-04 deposited with the CCDC.
2014-12-22 downloaded from the CCDC.
;
_audit_creation_date             2013-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C59 H63 Ir N2 O2 S2, C H2 Cl2'
_chemical_formula_sum            'C60 H65 Cl2 Ir N2 O2 S2'
_chemical_formula_weight         1173.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h20n2o3ir2
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8835(3)
_cell_length_b                   14.7285(4)
_cell_length_c                   16.0114(4)
_cell_angle_alpha                103.949(2)
_cell_angle_beta                 93.493(2)
_cell_angle_gamma                103.298(2)
_cell_volume                     2847.72(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11371
_cell_measurement_temperature    143.00(10)
_cell_measurement_theta_max      28.7390
_cell_measurement_theta_min      3.2100
_shelx_estimated_absorpt_T_max   0.568
_shelx_estimated_absorpt_T_min   0.469
_exptl_absorpt_coefficient_mu    2.553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25244
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.894
_diffrn_ambient_temperature      143.00(10)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.5847
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -12.00   21.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611  -99.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -80.00  -54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611 -178.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   19.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611  -99.0000   90.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00    4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1580  -57.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1580   57.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
  6 omega  -50.00    9.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1580  -57.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
  7 omega   -1.00   75.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1580   57.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1580  -99.0000  150.0000 79
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0194897000
_diffrn_orient_matrix_UB_12      -0.0086039000
_diffrn_orient_matrix_UB_13      -0.0409236000
_diffrn_orient_matrix_UB_21      0.0236268000
_diffrn_orient_matrix_UB_22      -0.0352995000
_diffrn_orient_matrix_UB_23      0.0108565000
_diffrn_orient_matrix_UB_31      -0.0480792000
_diffrn_orient_matrix_UB_32      -0.0361946000
_diffrn_orient_matrix_UB_33      -0.0179737000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10201
_reflns_number_total             11636
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.557
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11636
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0432P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0913
_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. Uiso/Uaniso restraints and constraints
Uanis(C57A) = Uanis(C57B)
Uanis(C58A) = Uanis(C58B)
Uanis(C59A) = Uanis(C59B)
3. Others
 Sof(C57B)=Sof(H57D)=Sof(H57E)=Sof(H57F)=Sof(C58B)=Sof(H58D)=Sof(H58E)=
 Sof(H58F)=Sof(C59B)=Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(1)
 Sof(C57A)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C58A)=Sof(H58A)=Sof(H58B)=
 Sof(H58C)=Sof(C59A)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C13(H13), C15(H15),
 C17(H17), C19(H19), C29(H29), C35(H35), C36(H36), C37(H37), C38(H38), C42(H42),
  C43(H43), C45(H45), C47(H47), C49(H49), C51(H51)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C),
 C57A(H57A,H57B,H57C), C57B(H57D,H57E,H57F), C58A(H58A,H58B,H58C), C58B(H58D,
 H58E,H58F), C59A(H59A,H59B,H59C), C59B(H59D,H59E,H59F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.31069(2) 0.90302(2) 0.16654(2) 0.01676(6) Uani 1 1 d . . . . .
Cl1 Cl 0.20199(14) 1.06874(11) 0.49374(9) 0.0632(4) Uani 1 1 d . . . . .
Cl2 Cl 0.00922(12) 1.02396(11) 0.37154(11) 0.0624(4) Uani 1 1 d . . . . .
S1 S 0.07054(10) 0.73617(8) -0.06513(8) 0.0335(3) Uani 1 1 d . . . . .
S2 S 0.55100(9) 0.96055(8) 0.39944(7) 0.0258(2) Uani 1 1 d . . . . .
O1 O 0.2695(2) 1.02448(18) 0.24676(17) 0.0211(6) Uani 1 1 d . . . . .
O2 O 0.3665(2) 0.99005(18) 0.08072(18) 0.0224(6) Uani 1 1 d . . . . .
N1 N 0.1745(3) 0.8483(2) 0.0798(2) 0.0202(7) Uani 1 1 d . . . . .
N2 N 0.4490(3) 0.9466(2) 0.2517(2) 0.0177(7) Uani 1 1 d . . . . .
C1 C 0.0115(4) 0.8229(3) -0.0062(3) 0.0301(10) Uani 1 1 d . . . . .
C2 C 0.0783(3) 0.8755(3) 0.0700(3) 0.0236(9) Uani 1 1 d . . . . .
C3 C 0.0442(4) 0.9470(3) 0.1282(3) 0.0298(10) Uani 1 1 d . . . . .
H3 H 0.0881 0.9828 0.1810 0.036 Uiso 1 1 calc R U . . .
C4 C -0.0533(4) 0.9648(4) 0.1083(4) 0.0419(13) Uani 1 1 d . . . . .
H4 H -0.0772 1.0127 0.1480 0.050 Uiso 1 1 calc R U . . .
C5 C -0.1170(4) 0.9134(4) 0.0308(4) 0.0468(14) Uani 1 1 d . . . . .
H5 H -0.1832 0.9278 0.0173 0.056 Uiso 1 1 calc R U . . .
C6 C -0.0861(4) 0.8418(4) -0.0270(3) 0.0403(12) Uani 1 1 d . . . . .
H6 H -0.1305 0.8062 -0.0797 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1795(3) 0.7748(3) 0.0151(3) 0.0225(9) Uani 1 1 d . . . . .
C8 C 0.2725(3) 0.7360(3) 0.0179(3) 0.0209(9) Uani 1 1 d . . . . .
C9 C 0.3483(3) 0.7881(3) 0.0919(2) 0.0171(8) Uani 1 1 d . . . . .
C10 C 0.4394(3) 0.7535(3) 0.1017(3) 0.0189(8) Uani 1 1 d . . . . .
H10 H 0.4922 0.7854 0.1503 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4543(3) 0.6735(3) 0.0418(3) 0.0198(9) Uani 1 1 d . . . . .
H11 H 0.5175 0.6524 0.0503 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3787(3) 0.6231(3) -0.0310(3) 0.0206(9) Uani 1 1 d . . . . .
C13 C 0.2876(3) 0.6556(3) -0.0413(3) 0.0227(9) Uani 1 1 d . . . . .
H13 H 0.2345 0.6225 -0.0896 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3974(3) 0.5387(3) -0.0951(3) 0.0215(9) Uani 1 1 d . . . . .
C15 C 0.3142(3) 0.4553(3) -0.1292(3) 0.0215(9) Uani 1 1 d . . . . .
H15 H 0.2455 0.4521 -0.1099 0.026 Uiso 1 1 calc R U . . .
C16 C 0.3302(3) 0.3768(3) -0.1911(3) 0.0241(9) Uani 1 1 d . . . . .
C17 C 0.4310(4) 0.3852(3) -0.2198(3) 0.0250(10) Uani 1 1 d . . . . .
H17 H 0.4424 0.3330 -0.2631 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5158(4) 0.4669(3) -0.1877(3) 0.0241(9) Uani 1 1 d . . . . .
C19 C 0.4976(3) 0.5430(3) -0.1241(3) 0.0234(9) Uani 1 1 d . . . . .
H19 H 0.5548 0.5989 -0.1001 0.028 Uiso 1 1 calc R U . . .
C20 C 0.2388(4) 0.2854(3) -0.2292(3) 0.0311(11) Uani 1 1 d . . . . .
C21 C 0.1432(5) 0.2796(4) -0.1776(5) 0.077(2) Uani 1 1 d . . . . .
H21A H 0.1649 0.2729 -0.1201 0.116 Uiso 1 1 calc R U . . .
H21B H 0.0850 0.2235 -0.2082 0.116 Uiso 1 1 calc R U . . .
H21C H 0.1183 0.3386 -0.1713 0.116 Uiso 1 1 calc R U . . .
C22 C 0.2777(5) 0.1953(4) -0.2327(6) 0.087(3) Uani 1 1 d . . . . .
H22A H 0.3335 0.1926 -0.2715 0.131 Uiso 1 1 calc R U . . .
H22B H 0.2174 0.1380 -0.2544 0.131 Uiso 1 1 calc R U . . .
H22C H 0.3075 0.1970 -0.1744 0.131 Uiso 1 1 calc R U . . .
C23 C 0.1974(6) 0.2840(5) -0.3197(5) 0.093(3) Uani 1 1 d . . . . .
H23A H 0.1653 0.3386 -0.3174 0.139 Uiso 1 1 calc R U . . .
H23B H 0.1429 0.2233 -0.3457 0.139 Uiso 1 1 calc R U . . .
H23C H 0.2570 0.2891 -0.3549 0.139 Uiso 1 1 calc R U . . .
C24 C 0.6254(4) 0.4767(3) -0.2216(3) 0.0313(11) Uani 1 1 d . . . . .
C25 C 0.7116(5) 0.4925(5) -0.1455(5) 0.079(2) Uani 1 1 d . . . . .
H25A H 0.7164 0.5546 -0.1039 0.119 Uiso 1 1 calc R U . . .
H25B H 0.7812 0.4928 -0.1672 0.119 Uiso 1 1 calc R U . . .
H25C H 0.6924 0.4401 -0.1170 0.119 Uiso 1 1 calc R U . . .
C26 C 0.6518(5) 0.5637(4) -0.2576(5) 0.074(2) Uani 1 1 d . . . . .
H26A H 0.5976 0.5557 -0.3062 0.111 Uiso 1 1 calc R U . . .
H26B H 0.7228 0.5700 -0.2778 0.111 Uiso 1 1 calc R U . . .
H26C H 0.6524 0.6219 -0.2122 0.111 Uiso 1 1 calc R U . . .
C27 C 0.6318(5) 0.3883(4) -0.2888(5) 0.082(3) Uani 1 1 d . . . . .
H27A H 0.6124 0.3317 -0.2656 0.123 Uiso 1 1 calc R U . . .
H27B H 0.7052 0.3961 -0.3041 0.123 Uiso 1 1 calc R U . . .
H27C H 0.5819 0.3793 -0.3405 0.123 Uiso 1 1 calc R U . . .
C28 C 0.2958(3) 1.1105(3) 0.2386(3) 0.0243(9) Uani 1 1 d . . . . .
C29 C 0.3459(4) 1.1384(3) 0.1707(3) 0.0285(10) Uani 1 1 d . . . . .
H29 H 0.3604 1.2055 0.1739 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3774(4) 1.0815(3) 0.0990(3) 0.0273(10) Uani 1 1 d . . . . .
C31 C 0.2707(4) 1.1851(3) 0.3101(3) 0.0395(13) Uani 1 1 d . . . . .
H31A H 0.1935 1.1686 0.3145 0.059 Uiso 1 1 calc R U . . .
H31B H 0.2916 1.2484 0.2978 0.059 Uiso 1 1 calc R U . . .
H31C H 0.3107 1.1874 0.3650 0.059 Uiso 1 1 calc R U . . .
C32 C 0.4316(4) 1.1314(3) 0.0354(3) 0.0386(12) Uani 1 1 d . . . . .
H32A H 0.5005 1.1149 0.0271 0.058 Uiso 1 1 calc R U . . .
H32B H 0.4443 1.2015 0.0581 0.058 Uiso 1 1 calc R U . . .
H32C H 0.3855 1.1100 -0.0202 0.058 Uiso 1 1 calc R U . . .
C33 C 0.6218(3) 1.0136(3) 0.3264(3) 0.0250(10) Uani 1 1 d . . . . .
C34 C 0.5547(3) 0.9970(3) 0.2493(3) 0.0203(9) Uani 1 1 d . . . . .
C35 C 0.5961(4) 1.0288(3) 0.1807(3) 0.0261(10) Uani 1 1 d . . . . .
H35 H 0.5517 1.0168 0.1276 0.031 Uiso 1 1 calc R U . . .
C36 C 0.7027(4) 1.0780(3) 0.1906(3) 0.0362(12) Uani 1 1 d . . . . .
H36 H 0.7321 1.1005 0.1441 0.043 Uiso 1 1 calc R U . . .
C37 C 0.7682(4) 1.0949(3) 0.2687(3) 0.0371(12) Uani 1 1 d . . . . .
H37 H 0.8416 1.1286 0.2742 0.044 Uiso 1 1 calc R U . . .
C38 C 0.7286(4) 1.0640(3) 0.3373(3) 0.0317(11) Uani 1 1 d . . . . .
H38 H 0.7731 1.0767 0.3905 0.038 Uiso 1 1 calc R U . . .
C39 C 0.4369(3) 0.9216(3) 0.3253(3) 0.0186(8) Uani 1 1 d . . . . .
C40 C 0.3335(3) 0.8604(3) 0.3323(3) 0.0185(8) Uani 1 1 d . . . . .
C41 C 0.2609(3) 0.8340(3) 0.2553(3) 0.0189(8) Uani 1 1 d . . . . .
C42 C 0.1619(3) 0.7706(3) 0.2568(3) 0.0214(9) Uani 1 1 d . . . . .
H42 H 0.1096 0.7503 0.2071 0.026 Uiso 1 1 calc R U . . .
C43 C 0.1383(3) 0.7368(3) 0.3284(3) 0.0216(9) Uani 1 1 d . . . . .
H43 H 0.0703 0.6936 0.3265 0.026 Uiso 1 1 calc R U . . .
C44 C 0.2113(3) 0.7641(3) 0.4038(3) 0.0189(8) Uani 1 1 d . . . . .
C45 C 0.3100(3) 0.8270(2) 0.4048(3) 0.0183(8) Uani 1 1 d . . . . .
H45 H 0.3615 0.8473 0.4550 0.022 Uiso 1 1 calc R U . . .
C46 C 0.1880(3) 0.7231(3) 0.4793(3) 0.0210(9) Uani 1 1 d . . . . .
C47 C 0.0865(3) 0.7079(3) 0.5069(3) 0.0205(9) Uani 1 1 d . . . . .
H47 H 0.0305 0.7245 0.4773 0.025 Uiso 1 1 calc R U . . .
C48 C 0.0651(3) 0.6690(3) 0.5767(3) 0.0232(9) Uani 1 1 d . . . . .
C49 C 0.1509(4) 0.6469(3) 0.6194(3) 0.0277(10) Uani 1 1 d . . . . .
H49 H 0.1387 0.6216 0.6681 0.033 Uiso 1 1 calc R U . . .
C50 C 0.2523(4) 0.6606(3) 0.5934(3) 0.0289(10) Uani 1 1 d . . . . .
C51 C 0.2697(4) 0.6992(3) 0.5232(3) 0.0246(9) Uani 1 1 d . . . . .
H51 H 0.3391 0.7095 0.5047 0.030 Uiso 1 1 calc R U . . .
C52 C -0.0457(4) 0.6483(3) 0.6078(3) 0.0263(10) Uani 1 1 d . . . . .
C53 C -0.0397(4) 0.7101(3) 0.7011(3) 0.0354(11) Uani 1 1 d . . . . .
H53A H -0.1089 0.6923 0.7229 0.053 Uiso 1 1 calc R U . . .
H53B H -0.0232 0.7786 0.7017 0.053 Uiso 1 1 calc R U . . .
H53C H 0.0169 0.6989 0.7381 0.053 Uiso 1 1 calc R U . . .
C54 C -0.0824(4) 0.5391(3) 0.6056(4) 0.0466(14) Uani 1 1 d . . . . .
H54A H -0.0888 0.4996 0.5459 0.070 Uiso 1 1 calc R U . . .
H54B H -0.1523 0.5261 0.6276 0.070 Uiso 1 1 calc R U . . .
H54C H -0.0293 0.5229 0.6421 0.070 Uiso 1 1 calc R U . . .
C55 C -0.1301(4) 0.6690(3) 0.5502(3) 0.0356(12) Uani 1 1 d . . . . .
H55A H -0.1374 0.6267 0.4915 0.053 Uiso 1 1 calc R U . . .
H55B H -0.1084 0.7367 0.5484 0.053 Uiso 1 1 calc R U . . .
H55C H -0.1991 0.6569 0.5735 0.053 Uiso 1 1 calc R U . . .
C56 C 0.3435(4) 0.6340(4) 0.6413(3) 0.0378(12) Uani 1 1 d . . . . .
C57A C 0.4363(10) 0.7183(8) 0.6701(9) 0.072(3) Uani 0.564(5) 1 d . . P A 1
H57A H 0.4616 0.7393 0.6196 0.107 Uiso 0.564(5) 1 calc R U P A 1
H57B H 0.4942 0.7009 0.7003 0.107 Uiso 0.564(5) 1 calc R U P A 1
H57C H 0.4151 0.7711 0.7095 0.107 Uiso 0.564(5) 1 calc R U P A 1
C57B C 0.4607(12) 0.6706(12) 0.6144(12) 0.072(3) Uani 0.436(5) 1 d . . P A 2
H57D H 0.4667 0.6297 0.5577 0.107 Uiso 0.436(5) 1 calc R U P A 2
H57E H 0.5154 0.6669 0.6578 0.107 Uiso 0.436(5) 1 calc R U P A 2
H57F H 0.4715 0.7377 0.6112 0.107 Uiso 0.436(5) 1 calc R U P A 2
C58A C 0.3042(10) 0.5824(11) 0.7072(8) 0.076(3) Uani 0.564(5) 1 d . . P A 1
H58A H 0.3210 0.6279 0.7649 0.113 Uiso 0.564(5) 1 calc R U P A 1
H58B H 0.3395 0.5299 0.7058 0.113 Uiso 0.564(5) 1 calc R U P A 1
H58C H 0.2262 0.5556 0.6941 0.113 Uiso 0.564(5) 1 calc R U P A 1
C58B C 0.3575(14) 0.6908(12) 0.7438(9) 0.076(3) Uani 0.436(5) 1 d . . P A 2
H58D H 0.3694 0.7604 0.7499 0.113 Uiso 0.436(5) 1 calc R U P A 2
H58E H 0.4192 0.6787 0.7741 0.113 Uiso 0.436(5) 1 calc R U P A 2
H58F H 0.2923 0.6676 0.7690 0.113 Uiso 0.436(5) 1 calc R U P A 2
C59A C 0.3791(9) 0.5533(7) 0.5680(7) 0.062(3) Uani 0.564(5) 1 d . . P A 1
H59A H 0.3165 0.5152 0.5261 0.092 Uiso 0.564(5) 1 calc R U P A 1
H59B H 0.4082 0.5104 0.5958 0.092 Uiso 0.564(5) 1 calc R U P A 1
H59C H 0.4343 0.5856 0.5379 0.092 Uiso 0.564(5) 1 calc R U P A 1
C59B C 0.3136(12) 0.5328(9) 0.6410(11) 0.062(3) Uani 0.436(5) 1 d . . P A 2
H59D H 0.2522 0.5210 0.6737 0.092 Uiso 0.436(5) 1 calc R U P A 2
H59E H 0.3745 0.5162 0.6680 0.092 Uiso 0.436(5) 1 calc R U P A 2
H59F H 0.2939 0.4928 0.5811 0.092 Uiso 0.436(5) 1 calc R U P A 2
C60 C 0.1212(4) 0.9848(4) 0.4042(4) 0.0465(14) Uani 1 1 d . . . . .
H60A H 0.0956 0.9224 0.4188 0.056 Uiso 1 1 calc R U . . .
H60B H 0.1644 0.9740 0.3554 0.056 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 O1 2.132(3) . ?
Ir1 O2 2.143(3) . ?
Ir1 N1 2.042(3) . ?
Ir1 N2 2.050(3) . ?
Ir1 C9 1.999(4) . ?
Ir1 C41 1.993(4) . ?
Cl1 C60 1.743(5) . ?
Cl2 C60 1.768(6) . ?
S1 C1 1.747(5) . ?
S1 C7 1.734(4) . ?
S2 C33 1.746(4) . ?
S2 C39 1.723(4) . ?
O1 C28 1.274(4) . ?
O2 C30 1.280(5) . ?
N1 C2 1.400(5) . ?
N1 C7 1.322(5) . ?
N2 C34 1.400(5) . ?
N2 C39 1.324(5) . ?
C1 C2 1.393(6) . ?
C1 C6 1.387(6) . ?
C2 C3 1.399(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.443(6) . ?
C8 C9 1.422(5) . ?
C8 C13 1.387(5) . ?
C9 C10 1.398(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(5) . ?
C12 C13 1.381(6) . ?
C12 C14 1.487(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(5) . ?
C14 C19 1.391(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(5) . ?
C16 C17 1.393(6) . ?
C16 C20 1.536(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(6) . ?
C18 C19 1.396(5) . ?
C18 C24 1.532(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.521(7) . ?
C20 C22 1.513(7) . ?
C20 C23 1.507(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.532(8) . ?
C24 C26 1.507(6) . ?
C24 C27 1.498(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.395(6) . ?
C28 C31 1.492(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(6) . ?
C30 C32 1.508(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.400(6) . ?
C33 C38 1.383(6) . ?
C34 C35 1.384(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.400(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.370(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.455(5) . ?
C40 C41 1.416(6) . ?
C40 C45 1.389(5) . ?
C41 C42 1.402(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.399(6) . ?
C44 C45 1.388(5) . ?
C44 C46 1.492(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(6) . ?
C46 C51 1.388(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(6) . ?
C48 C49 1.405(6) . ?
C48 C52 1.529(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(6) . ?
C50 C51 1.384(6) . ?
C50 C56 1.539(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.537(6) . ?
C52 C54 1.559(6) . ?
C52 C55 1.514(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57A 1.470(12) . ?
C56 C57B 1.604(18) . ?
C56 C58A 1.489(12) . ?
C56 C58B 1.630(16) . ?
C56 C59A 1.627(11) . ?
C56 C59B 1.450(14) . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?

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 Ir1 O2 88.71(10) . . ?
N1 Ir1 O1 99.66(12) . . ?
N1 Ir1 O2 85.55(11) . . ?
N1 Ir1 N2 175.26(12) . . ?
N2 Ir1 O1 84.52(11) . . ?
N2 Ir1 O2 96.83(11) . . ?
C9 Ir1 O1 179.37(12) . . ?
C9 Ir1 O2 91.89(12) . . ?
C9 Ir1 N1 80.19(15) . . ?
C9 Ir1 N2 95.60(14) . . ?
C41 Ir1 O1 86.17(13) . . ?
C41 Ir1 O2 174.46(12) . . ?
C41 Ir1 N1 97.38(15) . . ?
C41 Ir1 N2 80.60(15) . . ?
C41 Ir1 C9 93.25(15) . . ?
C7 S1 C1 89.8(2) . . ?
C39 S2 C33 89.9(2) . . ?
C28 O1 Ir1 125.2(3) . . ?
C30 O2 Ir1 123.6(3) . . ?
C2 N1 Ir1 134.0(3) . . ?
C7 N1 Ir1 114.2(3) . . ?
C7 N1 C2 111.7(3) . . ?
C34 N2 Ir1 134.1(3) . . ?
C39 N2 Ir1 113.7(3) . . ?
C39 N2 C34 112.2(3) . . ?
C2 C1 S1 109.8(3) . . ?
C6 C1 S1 128.6(4) . . ?
C6 C1 C2 121.6(4) . . ?
C1 C2 N1 114.0(4) . . ?
C1 C2 C3 119.1(4) . . ?
C3 C2 N1 126.9(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(5) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 120.9 . . ?
C5 C6 C1 118.2(5) . . ?
C5 C6 H6 120.9 . . ?
N1 C7 S1 114.6(3) . . ?
N1 C7 C8 118.1(4) . . ?
C8 C7 S1 127.2(3) . . ?
C9 C8 C7 111.9(3) . . ?
C13 C8 C7 125.7(4) . . ?
C13 C8 C9 122.3(4) . . ?
C8 C9 Ir1 115.1(3) . . ?
C10 C9 Ir1 129.0(3) . . ?
C10 C9 C8 115.9(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(4) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C14 120.9(4) . . ?
C13 C12 C11 117.6(4) . . ?
C13 C12 C14 121.5(4) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.9(4) . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C12 120.7(4) . . ?
C19 C14 C12 120.2(3) . . ?
C19 C14 C15 119.1(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C20 121.4(4) . . ?
C17 C16 C15 117.8(4) . . ?
C17 C16 C20 120.8(4) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 C16 122.8(4) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C19 117.8(4) . . ?
C17 C18 C24 122.4(4) . . ?
C19 C18 C24 119.8(4) . . ?
C14 C19 C18 121.4(4) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C16 113.3(4) . . ?
C22 C20 C16 110.8(4) . . ?
C22 C20 C21 107.2(5) . . ?
C23 C20 C16 109.5(4) . . ?
C23 C20 C21 106.8(5) . . ?
C23 C20 C22 109.0(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 C25 108.6(4) . . ?
C26 C24 C18 110.3(4) . . ?
C26 C24 C25 107.7(5) . . ?
C27 C24 C18 112.9(4) . . ?
C27 C24 C25 107.3(5) . . ?
C27 C24 C26 109.8(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C29 125.6(4) . . ?
O1 C28 C31 114.9(4) . . ?
C29 C28 C31 119.5(4) . . ?
C28 C29 H29 115.6 . . ?
C30 C29 C28 128.9(4) . . ?
C30 C29 H29 115.6 . . ?
O2 C30 C29 126.9(4) . . ?
O2 C30 C32 115.3(4) . . ?
C29 C30 C32 117.8(4) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 S2 110.1(3) . . ?
C38 C33 S2 128.2(4) . . ?
C38 C33 C34 121.7(4) . . ?
C33 C34 N2 113.1(4) . . ?
C35 C34 N2 127.2(4) . . ?
C35 C34 C33 119.7(4) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 118.9(4) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.5(4) . . ?
C38 C37 H37 119.3 . . ?
C33 C38 H38 121.1 . . ?
C37 C38 C33 117.7(4) . . ?
C37 C38 H38 121.1 . . ?
N2 C39 S2 114.6(3) . . ?
N2 C39 C40 117.5(4) . . ?
C40 C39 S2 127.8(3) . . ?
C41 C40 C39 112.7(3) . . ?
C45 C40 C39 123.8(4) . . ?
C45 C40 C41 123.4(4) . . ?
C40 C41 Ir1 114.4(3) . . ?
C42 C41 Ir1 130.2(3) . . ?
C42 C41 C40 115.1(4) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.8(4) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 122.1(4) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 C46 121.9(4) . . ?
C45 C44 C43 117.8(4) . . ?
C45 C44 C46 120.2(4) . . ?
C40 C45 H45 120.1 . . ?
C44 C45 C40 119.9(4) . . ?
C44 C45 H45 120.1 . . ?
C47 C46 C44 121.9(4) . . ?
C51 C46 C44 119.2(4) . . ?
C51 C46 C47 118.9(4) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.7(4) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C49 117.0(4) . . ?
C47 C48 C52 123.6(4) . . ?
C49 C48 C52 119.4(4) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 C48 122.8(4) . . ?
C50 C49 H49 118.6 . . ?
C49 C50 C51 118.0(4) . . ?
C49 C50 C56 120.9(4) . . ?
C51 C50 C56 121.0(4) . . ?
C46 C51 H51 119.2 . . ?
C50 C51 C46 121.6(4) . . ?
C50 C51 H51 119.2 . . ?
C48 C52 C53 109.6(4) . . ?
C48 C52 C54 109.3(4) . . ?
C53 C52 C54 109.4(4) . . ?
C55 C52 C48 112.1(4) . . ?
C55 C52 C53 109.2(4) . . ?
C55 C52 C54 107.2(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C56 C57B 114.9(7) . . ?
C50 C56 C58B 108.8(6) . . ?
C50 C56 C59A 104.8(5) . . ?
C57A C56 C50 109.8(6) . . ?
C57A C56 C58A 117.3(8) . . ?
C57A C56 C59A 107.4(8) . . ?
C57B C56 C58B 102.6(9) . . ?
C58A C56 C50 112.0(6) . . ?
C58A C56 C59A 104.4(7) . . ?
C59B C56 C50 110.7(6) . . ?
C59B C56 C57B 115.0(9) . . ?
C59B C56 C58B 103.7(9) . . ?
C56 C57A H57A 109.5 . . ?
C56 C57A H57B 109.5 . . ?
C56 C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C56 C57B H57D 109.5 . . ?
C56 C57B H57E 109.5 . . ?
C56 C57B H57F 109.5 . . ?
H57D C57B H57E 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C56 C58A H58A 109.5 . . ?
C56 C58A H58B 109.5 . . ?
C56 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C56 C58B H58D 109.5 . . ?
C56 C58B H58E 109.5 . . ?
C56 C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C56 C59A H59A 109.5 . . ?
C56 C59A H59B 109.5 . . ?
C56 C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C56 C59B H59D 109.5 . . ?
C56 C59B H59E 109.5 . . ?
C56 C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
Cl1 C60 Cl2 111.9(3) . . ?
Cl1 C60 H60A 109.2 . . ?
Cl1 C60 H60B 109.2 . . ?
Cl2 C60 H60A 109.2 . . ?
Cl2 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?

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 O1 C28 C29 7.3(6) . . . . ?
Ir1 O1 C28 C31 -171.7(3) . . . . ?
Ir1 O2 C30 C29 -7.1(6) . . . . ?
Ir1 O2 C30 C32 172.1(3) . . . . ?
Ir1 N1 C2 C1 172.4(3) . . . . ?
Ir1 N1 C2 C3 -8.7(6) . . . . ?
Ir1 N1 C7 S1 -173.29(17) . . . . ?
Ir1 N1 C7 C8 6.5(5) . . . . ?
Ir1 N2 C34 C33 177.4(3) . . . . ?
Ir1 N2 C34 C35 -3.5(6) . . . . ?
Ir1 N2 C39 S2 -178.09(16) . . . . ?
Ir1 N2 C39 C40 5.7(4) . . . . ?
Ir1 C9 C10 C11 -178.0(3) . . . . ?
Ir1 C41 C42 C43 -173.5(3) . . . . ?
S1 C1 C2 N1 1.1(5) . . . . ?
S1 C1 C2 C3 -178.0(3) . . . . ?
S1 C1 C6 C5 178.9(4) . . . . ?
S1 C7 C8 C9 177.6(3) . . . . ?
S1 C7 C8 C13 -4.6(6) . . . . ?
S2 C33 C34 N2 2.4(4) . . . . ?
S2 C33 C34 C35 -176.8(3) . . . . ?
S2 C33 C38 C37 176.7(4) . . . . ?
S2 C39 C40 C41 -173.6(3) . . . . ?
S2 C39 C40 C45 3.1(6) . . . . ?
O1 C28 C29 C30 0.1(8) . . . . ?
N1 C2 C3 C4 179.9(4) . . . . ?
N1 C7 C8 C9 -2.2(5) . . . . ?
N1 C7 C8 C13 175.6(4) . . . . ?
N2 C34 C35 C36 179.7(4) . . . . ?
N2 C39 C40 C41 2.0(5) . . . . ?
N2 C39 C40 C45 178.7(4) . . . . ?
C1 S1 C7 N1 -1.7(3) . . . . ?
C1 S1 C7 C8 178.6(4) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
C2 N1 C7 S1 2.6(4) . . . . ?
C2 N1 C7 C8 -177.6(3) . . . . ?
C2 C1 C6 C5 -1.2(7) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C3 C4 C5 C6 1.7(8) . . . . ?
C4 C5 C6 C1 -0.8(8) . . . . ?
C6 C1 C2 N1 -178.8(4) . . . . ?
C6 C1 C2 C3 2.2(7) . . . . ?
C7 S1 C1 C2 0.3(3) . . . . ?
C7 S1 C1 C6 -179.9(5) . . . . ?
C7 N1 C2 C1 -2.4(5) . . . . ?
C7 N1 C2 C3 176.6(4) . . . . ?
C7 C8 C9 Ir1 -3.4(4) . . . . ?
C7 C8 C9 C10 177.8(3) . . . . ?
C7 C8 C13 C12 -178.2(4) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C8 C13 C12 -0.6(6) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C10 C11 C12 C14 178.9(4) . . . . ?
C11 C12 C13 C8 0.7(6) . . . . ?
C11 C12 C14 C15 137.6(4) . . . . ?
C11 C12 C14 C19 -44.5(6) . . . . ?
C12 C14 C15 C16 178.3(4) . . . . ?
C12 C14 C19 C18 -176.5(4) . . . . ?
C13 C8 C9 Ir1 178.8(3) . . . . ?
C13 C8 C9 C10 0.0(6) . . . . ?
C13 C12 C14 C15 -43.4(6) . . . . ?
C13 C12 C14 C19 134.5(4) . . . . ?
C14 C12 C13 C8 -178.3(4) . . . . ?
C14 C15 C16 C17 -1.9(6) . . . . ?
C14 C15 C16 C20 -179.5(4) . . . . ?
C15 C14 C19 C18 1.5(6) . . . . ?
C15 C16 C17 C18 1.8(6) . . . . ?
C15 C16 C20 C21 -14.8(7) . . . . ?
C15 C16 C20 C22 -135.3(5) . . . . ?
C15 C16 C20 C23 104.4(6) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C16 C17 C18 C24 -178.2(4) . . . . ?
C17 C16 C20 C21 167.7(5) . . . . ?
C17 C16 C20 C22 47.1(7) . . . . ?
C17 C16 C20 C23 -73.2(6) . . . . ?
C17 C18 C19 C14 -1.6(6) . . . . ?
C17 C18 C24 C25 -121.5(5) . . . . ?
C17 C18 C24 C26 120.7(5) . . . . ?
C17 C18 C24 C27 -2.5(7) . . . . ?
C19 C14 C15 C16 0.3(6) . . . . ?
C19 C18 C24 C25 60.4(6) . . . . ?
C19 C18 C24 C26 -57.4(6) . . . . ?
C19 C18 C24 C27 179.4(5) . . . . ?
C20 C16 C17 C18 179.4(4) . . . . ?
C24 C18 C19 C14 176.6(4) . . . . ?
C28 C29 C30 O2 -0.1(8) . . . . ?
C28 C29 C30 C32 -179.3(5) . . . . ?
C31 C28 C29 C30 179.1(5) . . . . ?
C33 S2 C39 N2 -0.8(3) . . . . ?
C33 S2 C39 C40 175.0(4) . . . . ?
C33 C34 C35 C36 -1.3(6) . . . . ?
C34 N2 C39 S2 2.2(4) . . . . ?
C34 N2 C39 C40 -174.0(3) . . . . ?
C34 C33 C38 C37 -2.0(6) . . . . ?
C34 C35 C36 C37 0.4(7) . . . . ?
C35 C36 C37 C38 -0.4(7) . . . . ?
C36 C37 C38 C33 1.1(7) . . . . ?
C38 C33 C34 N2 -178.7(4) . . . . ?
C38 C33 C34 C35 2.2(6) . . . . ?
C39 S2 C33 C34 -0.9(3) . . . . ?
C39 S2 C33 C38 -179.8(4) . . . . ?
C39 N2 C34 C33 -3.0(5) . . . . ?
C39 N2 C34 C35 176.1(4) . . . . ?
C39 C40 C41 Ir1 -9.0(4) . . . . ?
C39 C40 C41 C42 176.6(3) . . . . ?
C39 C40 C45 C44 -176.0(3) . . . . ?
C40 C41 C42 C43 -0.2(6) . . . . ?
C41 C40 C45 C44 0.3(6) . . . . ?
C41 C42 C43 C44 0.3(6) . . . . ?
C42 C43 C44 C45 -0.1(6) . . . . ?
C42 C43 C44 C46 -176.5(4) . . . . ?
C43 C44 C45 C40 -0.2(5) . . . . ?
C43 C44 C46 C47 -40.4(6) . . . . ?
C43 C44 C46 C51 139.4(4) . . . . ?
C44 C46 C47 C48 179.4(3) . . . . ?
C44 C46 C51 C50 -179.7(4) . . . . ?
C45 C40 C41 Ir1 174.2(3) . . . . ?
C45 C40 C41 C42 -0.1(6) . . . . ?
C45 C44 C46 C47 143.3(4) . . . . ?
C45 C44 C46 C51 -36.9(5) . . . . ?
C46 C44 C45 C40 176.2(3) . . . . ?
C46 C47 C48 C49 1.0(6) . . . . ?
C46 C47 C48 C52 -178.2(4) . . . . ?
C47 C46 C51 C50 0.1(6) . . . . ?
C47 C48 C49 C50 -1.4(6) . . . . ?
C47 C48 C52 C53 -117.7(4) . . . . ?
C47 C48 C52 C54 122.4(4) . . . . ?
C47 C48 C52 C55 3.7(5) . . . . ?
C48 C49 C50 C51 1.1(7) . . . . ?
C48 C49 C50 C56 -179.1(4) . . . . ?
C49 C48 C52 C53 63.1(5) . . . . ?
C49 C48 C52 C54 -56.7(5) . . . . ?
C49 C48 C52 C55 -175.4(4) . . . . ?
C49 C50 C51 C46 -0.5(6) . . . . ?
C49 C50 C56 C57A -124.8(8) . . . . ?
C49 C50 C56 C57B -169.9(8) . . . . ?
C49 C50 C56 C58A 7.4(9) . . . . ?
C49 C50 C56 C58B -55.6(8) . . . . ?
C49 C50 C56 C59A 120.1(6) . . . . ?
C49 C50 C56 C59B 57.7(10) . . . . ?
C51 C46 C47 C48 -0.4(6) . . . . ?
C51 C50 C56 C57A 55.0(8) . . . . ?
C51 C50 C56 C57B 9.9(9) . . . . ?
C51 C50 C56 C58A -172.8(7) . . . . ?
C51 C50 C56 C58B 124.2(8) . . . . ?
C51 C50 C56 C59A -60.1(7) . . . . ?
C51 C50 C56 C59B -122.5(9) . . . . ?
C52 C48 C49 C50 177.8(4) . . . . ?
C56 C50 C51 C46 179.8(4) . . . . ?

####################################################################### 
# 
# 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_140513_s1_lm_m
_database_code_depnum_ccdc_archive 'CCDC 1006719'
_audit_update_record             
;
2014-06-04 deposited with the CCDC.
2014-12-22 downloaded from the CCDC.
;
_audit_creation_date             2014-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '4(C31 H23 Ir N2 O2 S2), C H3 O'
_chemical_formula_sum            'C125 H95 Ir4 N8 O9 S8'
_chemical_formula_weight         2878.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n3o2s1ir1
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.4383(5)
_cell_length_b                   18.6855(6)
_cell_length_c                   19.9281(6)
_cell_angle_alpha                107.775(3)
_cell_angle_beta                 99.052(2)
_cell_angle_gamma                117.763(3)
_cell_volume                     5407.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15404
_cell_measurement_temperature    142.95(10)
_cell_measurement_theta_max      28.8220
_cell_measurement_theta_min      3.1820
_shelx_estimated_absorpt_T_max   0.308
_shelx_estimated_absorpt_T_min   0.267
_exptl_absorpt_coefficient_mu    5.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2818
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44827
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.040
_diffrn_ambient_temperature      142.95(10)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -71.00    3.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5174  121.0000 -115.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   19.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5174  -99.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega   -5.00   45.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2361  -99.0000   60.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega    2.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2361   57.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
  5 omega   -5.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2361   38.0000  150.0000 96

#__ type_ start__ end____ width___ exp.time_
  6 omega  -48.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2361  -38.0000  -30.0000 83
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0167780000
_diffrn_orient_matrix_UB_12      0.0350441000
_diffrn_orient_matrix_UB_13      0.0364943000
_diffrn_orient_matrix_UB_21      -0.0088688000
_diffrn_orient_matrix_UB_22      -0.0311647000
_diffrn_orient_matrix_UB_23      0.0157361000
_diffrn_orient_matrix_UB_31      0.0424636000
_diffrn_orient_matrix_UB_32      0.0081314000
_diffrn_orient_matrix_UB_33      0.0044379000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17545
_reflns_number_total             22073
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         3.400
_refine_diff_density_min         -2.196
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1396
_refine_ls_number_reflns         22073
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.090
_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)+(0.0375P)²+15.3766P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1056
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C64(H64), C65(H65), C66(H66), C67(H67), C72(H72), C73(H73),
 C74(H74), C75(H75), C77(H77), C78(H78), C79(H79), C80(H80), C85(H85), C86(H86),
  C87(H87), C88(H88), C90(H90), C95(H95), C96(H96), C97(H97), C98(H98),
 C103(H103), C104(H104), C105(H105), C106(H106), C108(H108), C109(H109),
 C110(H110), C111(H111), C116(H116), C117(H117), C118(H118), C119(H119),
 C121(H121), C33(H33), C34(H34), C35(H35), C36(H36), C41(H41), C42(H42),
 C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C53(H53), C54(H54),
  C55(H55), C56(H56), C59(H59)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C92(H92A,H92B,H92C), C93(H93A,H93B,
 H93C), C123(H12A,H12B,H12C), C124(H12D,H12E,H12F), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C125(H12G,H12H,H12I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6375(4) 0.5626(4) 0.0604(4) 0.0215(15) Uani 1 1 d . . . . .
C2 C 0.6898(4) 0.5318(5) 0.0406(4) 0.0273(17) Uani 1 1 d . . . . .
H2 H 0.7019 0.5281 -0.0045 0.033 Uiso 1 1 calc R . . . .
C3 C 0.7236(4) 0.5066(5) 0.0891(4) 0.0271(16) Uani 1 1 d . . . . .
H3 H 0.7589 0.4841 0.0767 0.033 Uiso 1 1 calc R . . . .
C4 C 0.7070(4) 0.5133(5) 0.1554(4) 0.0261(16) Uani 1 1 d . . . . .
H4 H 0.7324 0.4969 0.1883 0.031 Uiso 1 1 calc R . . . .
C5 C 0.6537(4) 0.5437(4) 0.1750(4) 0.0215(15) Uani 1 1 d . . . . .
H5 H 0.6416 0.5473 0.2200 0.026 Uiso 1 1 calc R . . . .
C6 C 0.6188(4) 0.5689(4) 0.1260(4) 0.0209(15) Uani 1 1 d . . . . .
C7 C 0.5480(4) 0.6252(4) 0.0827(3) 0.0196(14) Uani 1 1 d . . . . .
C8 C 0.5029(4) 0.6712(4) 0.0898(4) 0.0194(14) Uani 1 1 d . . . . .
C9 C 0.4870(4) 0.6887(4) 0.1587(3) 0.0190(15) Uani 1 1 d . . . . .
C10 C 0.4471(4) 0.7373(5) 0.1711(4) 0.0239(16) Uani 1 1 d . . . . .
H10 H 0.4364 0.7524 0.2169 0.029 Uiso 1 1 calc R . . . .
C11 C 0.4227(5) 0.7639(5) 0.1188(4) 0.0323(18) Uani 1 1 d . . . . .
H11 H 0.3958 0.7967 0.1292 0.039 Uiso 1 1 calc R . . . .
C12 C 0.4372(5) 0.7427(5) 0.0509(4) 0.0326(18) Uani 1 1 d . . . . .
H12 H 0.4197 0.7604 0.0148 0.039 Uiso 1 1 calc R . . . .
C13 C 0.4768(5) 0.6963(5) 0.0365(4) 0.0284(17) Uani 1 1 d . . . . .
H13 H 0.4864 0.6813 -0.0098 0.034 Uiso 1 1 calc R . . . .
C14 C 0.4120(5) 0.7100(5) 0.3896(4) 0.0248(16) Uani 1 1 d . . . . .
C15 C 0.3387(5) 0.6972(5) 0.4081(5) 0.0332(18) Uani 1 1 d . . . . .
H15 H 0.3452 0.7332 0.4569 0.040 Uiso 1 1 calc R . . . .
C16 C 0.2576(5) 0.6325(6) 0.3553(4) 0.0336(19) Uani 1 1 d . . . . .
H16 H 0.2070 0.6233 0.3672 0.040 Uiso 1 1 calc R . . . .
C17 C 0.2483(5) 0.5797(5) 0.2843(5) 0.0325(18) Uani 1 1 d . . . . .
H17 H 0.1910 0.5341 0.2487 0.039 Uiso 1 1 calc R . . . .
C18 C 0.3196(4) 0.5911(5) 0.2636(4) 0.0251(16) Uani 1 1 d . . . . .
H18 H 0.3125 0.5552 0.2145 0.030 Uiso 1 1 calc R . . . .
C19 C 0.4023(4) 0.6577(5) 0.3181(4) 0.0228(15) Uani 1 1 d . . . . .
C20 C 0.5496(4) 0.7515(4) 0.3679(4) 0.0188(14) Uani 1 1 d . . . . .
C21 C 0.6354(4) 0.7932(4) 0.3615(4) 0.0198(14) Uani 1 1 d . . . . .
C22 C 0.6334(4) 0.7511(4) 0.2880(4) 0.0189(14) Uani 1 1 d . . . . .
C23 C 0.7113(4) 0.7932(5) 0.2743(4) 0.0216(15) Uani 1 1 d . . . . .
H23 H 0.7124 0.7688 0.2254 0.026 Uiso 1 1 calc R . . . .
C24 C 0.7868(4) 0.8696(5) 0.3307(4) 0.0282(17) Uani 1 1 d . . . . .
H24 H 0.8389 0.8970 0.3199 0.034 Uiso 1 1 calc R . . . .
C25 C 0.7872(5) 0.9066(5) 0.4031(4) 0.0322(18) Uani 1 1 d . . . . .
H25 H 0.8398 0.9580 0.4419 0.039 Uiso 1 1 calc R . . . .
C26 C 0.7120(5) 0.8690(5) 0.4182(4) 0.0293(17) Uani 1 1 d . . . . .
H26 H 0.7120 0.8946 0.4674 0.035 Uiso 1 1 calc R . . . .
C27 C 0.5003(6) 0.4977(6) 0.2797(5) 0.041(2) Uani 1 1 d . . . . .
C28 C 0.4139(6) 0.4357(6) 0.2295(5) 0.048(2) Uani 1 1 d . . . . .
H28 H 0.3815 0.3828 0.2360 0.057 Uiso 1 1 calc R . . . .
C29 C 0.3705(5) 0.4431(5) 0.1714(5) 0.038(2) Uani 1 1 d . . . . .
C30 C 0.5375(7) 0.4721(7) 0.3348(6) 0.063(3) Uani 1 1 d . . . . .
H30A H 0.5679 0.4451 0.3132 0.095 Uiso 1 1 calc GR . . . .
H30B H 0.4896 0.4287 0.3447 0.095 Uiso 1 1 calc GR . . . .
H30C H 0.5789 0.5257 0.3821 0.095 Uiso 1 1 calc GR . . . .
C31 C 0.2779(6) 0.3668(5) 0.1214(5) 0.059(3) Uani 1 1 d . . . . .
H31A H 0.2379 0.3868 0.1283 0.089 Uiso 1 1 calc GR . . . .
H31B H 0.2619 0.3165 0.1349 0.089 Uiso 1 1 calc GR . . . .
H31C H 0.2738 0.3474 0.0686 0.089 Uiso 1 1 calc GR . . . .
Ir1 Ir 0.52051(2) 0.63591(2) 0.22102(2) 0.01717(7) Uani 1 1 d . . . . .
N1 N 0.5674(3) 0.6047(3) 0.1377(3) 0.0181(12) Uani 1 1 d . . . . .
N2 N 0.4820(3) 0.6816(3) 0.3064(3) 0.0181(12) Uani 1 1 d . . . . .
O1 O 0.5547(3) 0.5755(4) 0.2851(3) 0.0306(12) Uani 1 1 d . . . . .
O2 O 0.3989(3) 0.5098(3) 0.1548(3) 0.0296(12) Uani 1 1 d . . . . .
S1 S 0.58855(11) 0.60154(12) 0.01204(9) 0.0237(4) Uani 1 1 d . . . . .
S2 S 0.52222(12) 0.78975(13) 0.44340(10) 0.0280(4) Uani 1 1 d . . . . .
C63 C 0.1135(4) 0.0018(4) 0.0663(4) 0.0212(15) Uani 1 1 d . . . . .
C64 C 0.1861(5) 0.0118(5) 0.0475(4) 0.0279(17) Uani 1 1 d . . . . .
H64 H 0.1803 -0.0312 0.0028 0.033 Uiso 1 1 calc R . . . .
C65 C 0.2666(5) 0.0864(5) 0.0964(4) 0.0291(17) Uani 1 1 d . . . . .
H65 H 0.3177 0.0957 0.0853 0.035 Uiso 1 1 calc R . . . .
C66 C 0.2746(4) 0.1487(5) 0.1619(4) 0.0250(16) Uani 1 1 d . . . . .
H66 H 0.3312 0.1996 0.1946 0.030 Uiso 1 1 calc R . . . .
C67 C 0.2030(4) 0.1388(5) 0.1809(4) 0.0228(15) Uani 1 1 d . . . . .
H67 H 0.2097 0.1819 0.2260 0.027 Uiso 1 1 calc R . . . .
C68 C 0.1209(4) 0.0643(4) 0.1321(3) 0.0182(14) Uani 1 1 d . . . . .
C69 C -0.0253(4) -0.0355(4) 0.0859(3) 0.0179(14) Uani 1 1 d . . . . .
C70 C -0.1115(4) -0.0714(4) 0.0893(4) 0.0210(15) Uani 1 1 d . . . . .
C71 C -0.1119(4) -0.0226(4) 0.1594(3) 0.0181(14) Uani 1 1 d . . . . .
C72 C -0.1927(4) -0.0587(5) 0.1696(4) 0.0217(15) Uani 1 1 d . . . . .
H72 H -0.1959 -0.0300 0.2164 0.026 Uiso 1 1 calc R . . . .
C73 C -0.2684(4) -0.1356(5) 0.1129(4) 0.0255(16) Uani 1 1 d . . . . .
H73 H -0.3222 -0.1595 0.1217 0.031 Uiso 1 1 calc R . . . .
C74 C -0.2656(4) -0.1775(5) 0.0437(4) 0.0256(16) Uani 1 1 d . . . . .
H74 H -0.3182 -0.2282 0.0044 0.031 Uiso 1 1 calc R . . . .
C75 C -0.1876(4) -0.1465(4) 0.0309(4) 0.0262(16) Uani 1 1 d . . . . .
H75 H -0.1857 -0.1755 -0.0165 0.031 Uiso 1 1 calc R . . . .
C76 C -0.1132(4) 0.1706(5) 0.3863(4) 0.0242(16) Uani 1 1 d . . . . .
C77 C -0.1675(5) 0.1989(5) 0.4037(4) 0.0294(17) Uani 1 1 d . . . . .
H77 H -0.1794 0.2038 0.4491 0.035 Uiso 1 1 calc R . . . .
C78 C -0.2037(5) 0.2195(5) 0.3538(4) 0.0314(18) Uani 1 1 d . . . . .
H78 H -0.2409 0.2398 0.3649 0.038 Uiso 1 1 calc R . . . .
C79 C -0.1874(4) 0.2117(5) 0.2869(4) 0.0300(18) Uani 1 1 d . . . . .
H79 H -0.2138 0.2266 0.2531 0.036 Uiso 1 1 calc R . . . .
C80 C -0.1329(4) 0.1823(5) 0.2685(4) 0.0245(16) Uani 1 1 d . . . . .
H80 H -0.1224 0.1761 0.2225 0.029 Uiso 1 1 calc R . . . .
C81 C -0.0949(4) 0.1624(4) 0.3194(4) 0.0194(14) Uani 1 1 d . . . . .
C82 C -0.0238(4) 0.1067(4) 0.3654(4) 0.0206(15) Uani 1 1 d . . . . .
C83 C 0.0167(4) 0.0567(4) 0.3575(4) 0.0183(14) Uani 1 1 d . . . . .
C84 C 0.0315(4) 0.0372(4) 0.2885(3) 0.0130(13) Uani 1 1 d . . . . .
C85 C 0.0625(4) -0.0195(4) 0.2722(4) 0.0184(14) Uani 1 1 d . . . . .
H85 H 0.0727 -0.0353 0.2263 0.022 Uiso 1 1 calc R . . . .
C86 C 0.0787(4) -0.0533(5) 0.3224(4) 0.0222(15) Uani 1 1 d . . . . .
H86 H 0.1006 -0.0908 0.3105 0.027 Uiso 1 1 calc R . . . .
C87 C 0.0631(4) -0.0325(5) 0.3896(4) 0.0252(16) Uani 1 1 d . . . . .
H87 H 0.0737 -0.0562 0.4232 0.030 Uiso 1 1 calc R . . . .
C88 C 0.0321(4) 0.0230(5) 0.4073(4) 0.0232(15) Uani 1 1 d . . . . .
H88 H 0.0215 0.0378 0.4531 0.028 Uiso 1 1 calc R . . . .
C89 C 0.0223(5) 0.2323(5) 0.1685(4) 0.0274(17) Uani 1 1 d . . . . .
C90 C 0.1070(5) 0.2965(5) 0.2225(4) 0.0314(18) Uani 1 1 d . . . . .
H90 H 0.1375 0.3519 0.2193 0.038 Uiso 1 1 calc R . . . .
C91 C 0.1515(4) 0.2886(5) 0.2798(4) 0.0278(17) Uani 1 1 d . . . . .
C92 C -0.0129(6) 0.2604(6) 0.1149(5) 0.042(2) Uani 1 1 d . . . . .
H92A H -0.0631 0.2069 0.0716 0.063 Uiso 1 1 calc GR . . . .
H92B H 0.0331 0.2935 0.0973 0.063 Uiso 1 1 calc GR . . . .
H92C H -0.0314 0.2989 0.1409 0.063 Uiso 1 1 calc GR . . . .
C93 C 0.2408(5) 0.3687(5) 0.3331(5) 0.045(2) Uani 1 1 d . . . . .
H93A H 0.2420 0.3838 0.3851 0.067 Uiso 1 1 calc GR . . . .
H93B H 0.2534 0.4199 0.3218 0.067 Uiso 1 1 calc GR . . . .
H93C H 0.2851 0.3547 0.3272 0.067 Uiso 1 1 calc GR . . . .
Ir3 Ir 0.00253(2) 0.09223(2) 0.22583(2) 0.01565(7) Uani 1 1 d . . . . .
N5 N 0.0404(3) 0.0415(4) 0.1422(3) 0.0194(12) Uani 1 1 d . . . . .
N6 N -0.0446(3) 0.1256(4) 0.3092(3) 0.0172(12) Uani 1 1 d . . . . .
O5 O -0.0292(3) 0.1531(3) 0.1604(2) 0.0239(11) Uani 1 1 d . . . . .
O6 O 0.1253(3) 0.2188(3) 0.2930(2) 0.0220(11) Uani 1 1 d . . . . .
S5 S 0.00368(12) -0.08583(12) 0.01650(10) 0.0251(4) Uani 1 1 d . . . . .
S6 S -0.06235(12) 0.13425(13) 0.43632(10) 0.0258(4) Uani 1 1 d . . . . .
C94 C -0.1275(4) 0.6513(5) 0.4122(4) 0.0229(15) Uani 1 1 d . . . . .
C95 C -0.1469(5) 0.6418(5) 0.4747(4) 0.0308(17) Uani 1 1 d . . . . .
H95 H -0.1886 0.6529 0.4895 0.037 Uiso 1 1 calc R . . . .
C96 C -0.1038(5) 0.6157(5) 0.5150(4) 0.0321(18) Uani 1 1 d . . . . .
H96 H -0.1167 0.6078 0.5575 0.038 Uiso 1 1 calc R . . . .
C97 C -0.0412(5) 0.6009(5) 0.4935(4) 0.0305(17) Uani 1 1 d . . . . .
H97 H -0.0103 0.5854 0.5229 0.037 Uiso 1 1 calc R . . . .
C98 C -0.0240(4) 0.6086(5) 0.4303(4) 0.0233(15) Uani 1 1 d . . . . .
H98 H 0.0177 0.5976 0.4155 0.028 Uiso 1 1 calc R . . . .
C99 C -0.0685(4) 0.6325(4) 0.3887(4) 0.0213(15) Uani 1 1 d . . . . .
C100 C -0.1022(4) 0.6777(4) 0.3029(4) 0.0201(15) Uani 1 1 d . . . . .
C101 C -0.0902(4) 0.7029(4) 0.2423(3) 0.0178(14) Uani 1 1 d . . . . .
C102 C -0.0279(4) 0.6900(4) 0.2146(3) 0.0168(14) Uani 1 1 d . . . . .
C103 C -0.0108(4) 0.7175(4) 0.1582(4) 0.0218(15) Uani 1 1 d . . . . .
H103 H 0.0314 0.7122 0.1389 0.026 Uiso 1 1 calc R . . . .
C104 C -0.0528(5) 0.7522(5) 0.1292(4) 0.0271(16) Uani 1 1 d . . . . .
H104 H -0.0393 0.7697 0.0904 0.032 Uiso 1 1 calc R . . . .
C105 C -0.1138(4) 0.7620(5) 0.1555(4) 0.0265(16) Uani 1 1 d . . . . .
H105 H -0.1428 0.7851 0.1344 0.032 Uiso 1 1 calc R . . . .
C106 C -0.1325(4) 0.7383(5) 0.2122(4) 0.0247(16) Uani 1 1 d . . . . .
H106 H -0.1739 0.7457 0.2312 0.030 Uiso 1 1 calc R . . . .
C107 C 0.1758(4) 0.6086(5) 0.1247(4) 0.0244(16) Uani 1 1 d . . . . .
C108 C 0.1859(5) 0.5572(5) 0.0650(4) 0.0334(18) Uani 1 1 d . . . . .
H108 H 0.2394 0.5809 0.0557 0.040 Uiso 1 1 calc R . . . .
C109 C 0.1156(5) 0.4702(5) 0.0190(5) 0.042(2) Uani 1 1 d . . . . .
H109 H 0.1207 0.4336 -0.0226 0.050 Uiso 1 1 calc R . . . .
C110 C 0.0375(5) 0.4355(5) 0.0331(4) 0.0363(19) Uani 1 1 d . . . . .
H110 H -0.0099 0.3756 0.0008 0.044 Uiso 1 1 calc R . . . .
C111 C 0.0278(5) 0.4867(5) 0.0932(4) 0.0296(17) Uani 1 1 d . . . . .
H111 H -0.0256 0.4625 0.1025 0.036 Uiso 1 1 calc R . . . .
C112 C 0.0976(4) 0.5742(4) 0.1397(4) 0.0201(14) Uani 1 1 d . . . . .
C113 C 0.1772(4) 0.7122(4) 0.2347(4) 0.0185(14) Uani 1 1 d . . . . .
C114 C 0.1940(4) 0.7814(5) 0.3036(4) 0.0225(15) Uani 1 1 d . . . . .
C115 C 0.1230(4) 0.7525(4) 0.3309(4) 0.0188(14) Uani 1 1 d . . . . .
C116 C 0.1362(4) 0.8135(5) 0.3992(4) 0.0217(15) Uani 1 1 d . . . . .
H116 H 0.0916 0.7967 0.4205 0.026 Uiso 1 1 calc R . . . .
C117 C 0.2127(4) 0.8990(5) 0.4382(4) 0.0255(16) Uani 1 1 d . . . . .
H117 H 0.2199 0.9386 0.4857 0.031 Uiso 1 1 calc R . . . .
C118 C 0.2788(5) 0.9268(5) 0.4081(4) 0.0295(17) Uani 1 1 d . . . . .
H118 H 0.3298 0.9859 0.4339 0.035 Uiso 1 1 calc R . . . .
C119 C 0.2695(5) 0.8679(5) 0.3407(4) 0.0292(17) Uani 1 1 d . . . . .
H119 H 0.3140 0.8860 0.3196 0.035 Uiso 1 1 calc R . . . .
C120 C -0.1222(4) 0.4291(5) 0.1844(4) 0.0253(16) Uani 1 1 d . . . . .
C121 C -0.0753(5) 0.4127(5) 0.2330(4) 0.0288(17) Uani 1 1 d . . . . .
H121 H -0.1019 0.3524 0.2266 0.035 Uiso 1 1 calc R . . . .
C122 C 0.0064(5) 0.4753(5) 0.2899(4) 0.0261(16) Uani 1 1 d . . . . .
C123 C -0.2094(5) 0.3499(5) 0.1244(5) 0.042(2) Uani 1 1 d . . . . .
H12A H -0.2573 0.3531 0.1373 0.063 Uiso 1 1 calc GR . . . .
H12B H -0.2157 0.2939 0.1217 0.063 Uiso 1 1 calc GR . . . .
H12C H -0.2114 0.3515 0.0755 0.063 Uiso 1 1 calc GR . . . .
C124 C 0.0448(5) 0.4418(5) 0.3359(5) 0.0361(19) Uani 1 1 d . . . . .
H12D H 0.0896 0.4362 0.3187 0.054 Uiso 1 1 calc GR . . . .
H12E H -0.0018 0.3831 0.3296 0.054 Uiso 1 1 calc GR . . . .
H12F H 0.0714 0.4845 0.3892 0.054 Uiso 1 1 calc GR . . . .
Ir4 Ir 0.01663(2) 0.63160(2) 0.26174(2) 0.01601(7) Uani 1 1 d . . . . .
N7 N -0.0569(3) 0.6460(4) 0.3254(3) 0.0179(12) Uani 1 1 d . . . . .
N8 N 0.1004(3) 0.6354(3) 0.2034(3) 0.0161(11) Uani 1 1 d . . . . .
O7 O -0.1003(3) 0.5035(3) 0.1834(2) 0.0195(10) Uani 1 1 d . . . . .
O8 O 0.0539(3) 0.5595(3) 0.3097(3) 0.0222(10) Uani 1 1 d . . . . .
S7 S -0.16600(12) 0.68981(13) 0.35488(10) 0.0269(4) Uani 1 1 d . . . . .
S8 S 0.25168(11) 0.71822(12) 0.19094(10) 0.0261(4) Uani 1 1 d . . . . .
C32 C 0.6314(4) 0.0166(5) 0.1253(4) 0.0224(15) Uani 1 1 d . . . . .
C33 C 0.6583(5) 0.0044(5) 0.0632(4) 0.0323(18) Uani 1 1 d . . . . .
H33 H 0.6821 -0.0314 0.0520 0.039 Uiso 1 1 calc R . . . .
C34 C 0.6494(5) 0.0455(6) 0.0188(4) 0.038(2) Uani 1 1 d . . . . .
H34 H 0.6689 0.0394 -0.0228 0.045 Uiso 1 1 calc R . . . .
C35 C 0.6124(5) 0.0959(5) 0.0336(4) 0.0347(19) Uani 1 1 d . . . . .
H35 H 0.6061 0.1228 0.0015 0.042 Uiso 1 1 calc R . . . .
C36 C 0.5846(5) 0.1074(5) 0.0940(4) 0.0269(16) Uani 1 1 d . . . . .
H36 H 0.5592 0.1417 0.1036 0.032 Uiso 1 1 calc R . . . .
C37 C 0.5945(4) 0.0684(4) 0.1402(4) 0.0168(14) Uani 1 1 d . . . . .
C38 C 0.5917(4) 0.0284(4) 0.2363(4) 0.0200(14) Uani 1 1 d . . . . .
C39 C 0.5762(4) 0.0318(4) 0.3059(4) 0.0186(14) Uani 1 1 d . . . . .
C40 C 0.5458(4) 0.0885(4) 0.3318(4) 0.0186(14) Uani 1 1 d . . . . .
C41 C 0.5330(5) 0.0979(5) 0.4003(4) 0.0255(16) Uani 1 1 d . . . . .
H41 H 0.5120 0.1345 0.4201 0.031 Uiso 1 1 calc R . . . .
C42 C 0.5501(5) 0.0550(5) 0.4402(4) 0.0343(19) Uani 1 1 d . . . . .
H42 H 0.5425 0.0644 0.4875 0.041 Uiso 1 1 calc R . . . .
C43 C 0.5784(5) -0.0019(5) 0.4123(4) 0.0350(19) Uani 1 1 d . . . . .
H43 H 0.5879 -0.0324 0.4395 0.042 Uiso 1 1 calc R . . . .
C44 C 0.5923(5) -0.0131(5) 0.3451(4) 0.0290(17) Uani 1 1 d . . . . .
H44 H 0.6124 -0.0506 0.3255 0.035 Uiso 1 1 calc R . . . .
C45 C 0.4316(5) 0.2775(5) 0.4109(4) 0.0275(17) Uani 1 1 d . . . . .
C46 C 0.4525(5) 0.3546(5) 0.4712(4) 0.0317(18) Uani 1 1 d . . . . .
H46 H 0.4079 0.3596 0.4860 0.038 Uiso 1 1 calc R . . . .
C47 C 0.5392(5) 0.4231(5) 0.5085(4) 0.039(2) Uani 1 1 d . . . . .
H47 H 0.5549 0.4762 0.5497 0.047 Uiso 1 1 calc R . . . .
C48 C 0.6040(5) 0.4156(5) 0.4866(4) 0.0363(19) Uani 1 1 d . . . . .
H48 H 0.6636 0.4634 0.5139 0.044 Uiso 1 1 calc R . . . .
C49 C 0.5843(5) 0.3407(5) 0.4266(4) 0.0319(18) Uani 1 1 d . . . . .
H49 H 0.6296 0.3370 0.4122 0.038 Uiso 1 1 calc R . . . .
C50 C 0.4970(4) 0.2706(5) 0.3872(4) 0.0202(15) Uani 1 1 d . . . . .
C51 C 0.3794(4) 0.1334(5) 0.3064(4) 0.0225(15) Uani 1 1 d . . . . .
C52 C 0.3987(4) 0.0322(4) 0.2175(3) 0.0149(13) Uani 1 1 d . . . . .
C53 C 0.3631(4) -0.0522(4) 0.1590(4) 0.0199(14) Uani 1 1 d . . . . .
H53 H 0.4008 -0.0656 0.1385 0.024 Uiso 1 1 calc R . . . .
C54 C 0.2742(5) -0.1166(5) 0.1302(4) 0.0278(17) Uani 1 1 d . . . . .
H54 H 0.2517 -0.1724 0.0889 0.033 Uiso 1 1 calc R . . . .
C55 C 0.2175(4) -0.1014(5) 0.1603(4) 0.0298(18) Uani 1 1 d . . . . .
H55 H 0.1566 -0.1465 0.1403 0.036 Uiso 1 1 calc R . . . .
C56 C 0.2496(4) -0.0212(5) 0.2189(4) 0.0312(18) Uani 1 1 d . . . . .
H56 H 0.2112 -0.0109 0.2408 0.037 Uiso 1 1 calc R . . . .
C57 C 0.3381(4) 0.0457(5) 0.2469(4) 0.0220(15) Uani 1 1 d . . . . .
C58 C 0.6729(5) 0.3232(5) 0.2906(4) 0.0271(17) Uani 1 1 d . . . . .
C59 C 0.6206(5) 0.3290(5) 0.2364(4) 0.0273(16) Uani 1 1 d . . . . .
H59 H 0.6473 0.3834 0.2311 0.033 Uiso 1 1 calc R . . . .
C60 C 0.5346(4) 0.2646(5) 0.1895(4) 0.0234(15) Uani 1 1 d . . . . .
C61 C 0.7667(5) 0.4026(5) 0.3344(5) 0.044(2) Uani 1 1 d . . . . .
H61A H 0.7753 0.4279 0.3880 0.065 Uiso 1 1 calc GR . . . .
H61B H 0.7785 0.4484 0.3159 0.065 Uiso 1 1 calc GR . . . .
H61C H 0.8068 0.3828 0.3275 0.065 Uiso 1 1 calc GR . . . .
C62 C 0.4908(5) 0.2843(5) 0.1340(4) 0.0353(19) Uani 1 1 d . . . . .
H62A H 0.4664 0.2360 0.0832 0.053 Uiso 1 1 calc GR . . . .
H62B H 0.5339 0.3413 0.1350 0.053 Uiso 1 1 calc GR . . . .
H62C H 0.4435 0.2883 0.1474 0.053 Uiso 1 1 calc GR . . . .
Ir2 Ir 0.52110(2) 0.13871(2) 0.26307(2) 0.01586(7) Uani 1 1 d . . . . .
N3 N 0.5722(3) 0.0735(3) 0.2046(3) 0.0169(12) Uani 1 1 d . . . . .
N4 N 0.4658(3) 0.1901(4) 0.3272(3) 0.0184(12) Uani 1 1 d . . . . .
O3 O 0.6497(3) 0.2589(3) 0.3092(3) 0.0249(11) Uani 1 1 d . . . . .
O4 O 0.4871(3) 0.1865(3) 0.1861(2) 0.0202(10) Uani 1 1 d . . . . .
S3 S 0.63623(12) -0.02436(12) 0.19134(10) 0.0251(4) Uani 1 1 d . . . . .
S4 S 0.33031(12) 0.17757(13) 0.35749(10) 0.0300(4) Uani 1 1 d . . . . .
C125 C 0.2319(6) 0.2201(6) 0.4801(5) 0.048(2) Uani 1 1 d . . . . .
H12G H 0.2190 0.1605 0.4496 0.072 Uiso 1 1 calc GR . . . .
H12H H 0.1832 0.2138 0.4973 0.072 Uiso 1 1 calc GR . . . .
H12I H 0.2858 0.2523 0.5239 0.072 Uiso 1 1 calc GR . . . .
O9 O 0.2433(3) 0.2691(4) 0.4359(3) 0.0378(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(10) . ?
C1 C6 1.387(9) . ?
C1 S1 1.744(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(9) . ?
C6 N1 1.403(8) . ?
C7 C8 1.443(9) . ?
C7 N1 1.316(8) . ?
C7 S1 1.731(6) . ?
C8 C9 1.421(9) . ?
C8 C13 1.391(9) . ?
C9 C10 1.404(9) . ?
C9 Ir1 1.993(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(10) . ?
C14 C19 1.387(9) . ?
C14 S2 1.738(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.360(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(9) . ?
C19 N2 1.406(8) . ?
C20 C21 1.448(9) . ?
C20 N2 1.336(8) . ?
C20 S2 1.718(6) . ?
C21 C22 1.422(9) . ?
C21 C26 1.392(9) . ?
C22 C23 1.399(9) . ?
C22 Ir1 1.986(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.364(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(13) . ?
C27 C30 1.514(12) . ?
C27 O1 1.282(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(12) . ?
C29 C31 1.506(11) . ?
C29 O2 1.278(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Ir1 N1 2.044(5) . ?
Ir1 N2 2.045(5) . ?
Ir1 O1 2.142(5) . ?
Ir1 O2 2.138(5) . ?
C63 C64 1.391(9) . ?
C63 C68 1.402(9) . ?
C63 S5 1.747(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.372(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.391(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.375(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.387(9) . ?
C68 N5 1.407(8) . ?
C69 C70 1.432(9) . ?
C69 N5 1.327(8) . ?
C69 S5 1.729(7) . ?
C70 C71 1.419(9) . ?
C70 C75 1.395(9) . ?
C71 C72 1.399(9) . ?
C71 Ir3 1.994(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.391(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.386(10) . ?
C74 H74 0.9500 . ?
C74 C75 1.377(10) . ?
C75 H75 0.9500 . ?
C76 C77 1.377(9) . ?
C76 C81 1.408(9) . ?
C76 S6 1.745(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.359(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.392(10) . ?
C79 H79 0.9500 . ?
C79 C80 1.398(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.381(9) . ?
C81 N6 1.391(8) . ?
C82 C83 1.434(9) . ?
C82 N6 1.326(8) . ?
C82 S6 1.725(7) . ?
C83 C84 1.415(8) . ?
C83 C88 1.387(9) . ?
C84 C85 1.402(9) . ?
C84 Ir3 1.997(6) . ?
C85 H85 0.9500 . ?
C85 C86 1.398(9) . ?
C86 H86 0.9500 . ?
C86 C87 1.391(9) . ?
C87 H87 0.9500 . ?
C87 C88 1.385(10) . ?
C88 H88 0.9500 . ?
C89 C90 1.405(10) . ?
C89 C92 1.509(10) . ?
C89 O5 1.271(8) . ?
C90 H90 0.9500 . ?
C90 C91 1.385(10) . ?
C91 C93 1.504(10) . ?
C91 O6 1.291(8) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
Ir3 N5 2.044(5) . ?
Ir3 N6 2.058(5) . ?
Ir3 O5 2.150(5) . ?
Ir3 O6 2.153(4) . ?
C94 C95 1.389(10) . ?
C94 C99 1.394(9) . ?
C94 S7 1.746(7) . ?
C95 H95 0.9500 . ?
C95 C96 1.382(10) . ?
C96 H96 0.9500 . ?
C96 C97 1.405(10) . ?
C97 H97 0.9500 . ?
C97 C98 1.379(9) . ?
C98 H98 0.9500 . ?
C98 C99 1.382(9) . ?
C99 N7 1.389(8) . ?
C100 C101 1.438(9) . ?
C100 N7 1.326(8) . ?
C100 S7 1.731(6) . ?
C101 C102 1.435(9) . ?
C101 C106 1.406(9) . ?
C102 C103 1.393(9) . ?
C102 Ir4 1.991(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.383(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.374(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.371(10) . ?
C106 H106 0.9500 . ?
C107 C108 1.383(10) . ?
C107 C112 1.404(9) . ?
C107 S8 1.730(7) . ?
C108 H108 0.9500 . ?
C108 C109 1.384(11) . ?
C109 H109 0.9500 . ?
C109 C110 1.392(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.382(10) . ?
C111 H111 0.9500 . ?
C111 C112 1.388(9) . ?
C112 N8 1.401(8) . ?
C113 C114 1.435(9) . ?
C113 N8 1.318(8) . ?
C113 S8 1.718(7) . ?
C114 C115 1.431(9) . ?
C114 C119 1.394(10) . ?
C115 C116 1.380(9) . ?
C115 Ir4 1.992(7) . ?
C116 H116 0.9500 . ?
C116 C117 1.394(9) . ?
C117 H117 0.9500 . ?
C117 C118 1.395(10) . ?
C118 H118 0.9500 . ?
C118 C119 1.376(10) . ?
C119 H119 0.9500 . ?
C120 C121 1.396(10) . ?
C120 C123 1.517(10) . ?
C120 O7 1.263(8) . ?
C121 H121 0.9500 . ?
C121 C122 1.390(10) . ?
C122 C124 1.514(10) . ?
C122 O8 1.276(8) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
Ir4 N7 2.047(5) . ?
Ir4 N8 2.063(5) . ?
Ir4 O7 2.160(4) . ?
Ir4 O8 2.154(5) . ?
C32 C33 1.399(9) . ?
C32 C37 1.412(9) . ?
C32 S3 1.722(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(9) . ?
C37 N3 1.399(8) . ?
C38 C39 1.447(9) . ?
C38 N3 1.331(8) . ?
C38 S3 1.703(7) . ?
C39 C40 1.419(9) . ?
C39 C44 1.400(9) . ?
C40 C41 1.394(9) . ?
C40 Ir2 1.988(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(10) . ?
C45 C50 1.408(9) . ?
C45 S4 1.738(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.373(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.374(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(10) . ?
C50 N4 1.379(8) . ?
C51 C57 1.428(9) . ?
C51 N4 1.335(8) . ?
C51 S4 1.735(7) . ?
C52 C53 1.396(9) . ?
C52 C57 1.426(9) . ?
C52 Ir2 1.986(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.358(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(9) . ?
C58 C59 1.397(10) . ?
C58 C61 1.516(10) . ?
C58 O3 1.267(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.380(10) . ?
C60 C62 1.502(10) . ?
C60 O4 1.277(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
Ir2 N3 2.068(5) . ?
Ir2 N4 2.042(5) . ?
Ir2 O3 2.146(4) . ?
Ir2 O4 2.145(4) . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C125 O9 1.426(9) . ?

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
C2 C1 C6 122.6(7) . . ?
C2 C1 S1 127.5(5) . . ?
C6 C1 S1 109.8(5) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.2(6) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.3(7) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.3(7) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.7(6) . . ?
C6 C5 H5 121.1 . . ?
C1 C6 C5 119.8(6) . . ?
C1 C6 N1 114.3(6) . . ?
C5 C6 N1 125.9(6) . . ?
C8 C7 S1 126.4(5) . . ?
N1 C7 C8 118.2(6) . . ?
N1 C7 S1 115.1(5) . . ?
C9 C8 C7 112.2(6) . . ?
C13 C8 C7 125.3(6) . . ?
C13 C8 C9 122.5(7) . . ?
C8 C9 Ir1 114.8(5) . . ?
C10 C9 C8 115.3(6) . . ?
C10 C9 Ir1 129.8(5) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(7) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(7) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(7) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.8(7) . . ?
C12 C13 H13 120.1 . . ?
C15 C14 S2 129.1(6) . . ?
C19 C14 C15 120.4(7) . . ?
C19 C14 S2 110.5(5) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(7) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(7) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.1(7) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 121.6 . . ?
C17 C18 C19 116.9(7) . . ?
C19 C18 H18 121.6 . . ?
C14 C19 C18 121.2(6) . . ?
C14 C19 N2 113.9(6) . . ?
C18 C19 N2 124.9(6) . . ?
C21 C20 S2 126.8(5) . . ?
N2 C20 C21 117.7(6) . . ?
N2 C20 S2 115.1(5) . . ?
C22 C21 C20 112.5(6) . . ?
C26 C21 C20 125.6(6) . . ?
C26 C21 C22 121.8(6) . . ?
C21 C22 Ir1 114.1(5) . . ?
C23 C22 C21 116.4(6) . . ?
C23 C22 Ir1 129.4(5) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(6) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(6) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.9(7) . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C30 118.0(8) . . ?
O1 C27 C28 128.0(8) . . ?
O1 C27 C30 114.0(9) . . ?
C27 C28 H28 116.5 . . ?
C29 C28 C27 126.9(8) . . ?
C29 C28 H28 116.5 . . ?
C28 C29 C31 118.7(8) . . ?
O2 C29 C28 127.5(7) . . ?
O2 C29 C31 113.7(8) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 Ir1 N1 80.4(2) . . ?
C9 Ir1 N2 96.0(2) . . ?
C9 Ir1 O1 178.3(2) . . ?
C9 Ir1 O2 90.1(2) . . ?
C22 Ir1 C9 93.0(2) . . ?
C22 Ir1 N1 94.0(2) . . ?
C22 Ir1 N2 80.9(2) . . ?
C22 Ir1 O1 88.4(2) . . ?
C22 Ir1 O2 176.4(2) . . ?
N1 Ir1 N2 173.7(2) . . ?
N1 Ir1 O1 98.5(2) . . ?
N1 Ir1 O2 88.31(19) . . ?
N2 Ir1 O1 85.19(19) . . ?
N2 Ir1 O2 97.0(2) . . ?
O2 Ir1 O1 88.5(2) . . ?
C6 N1 Ir1 134.9(4) . . ?
C7 N1 C6 111.1(5) . . ?
C7 N1 Ir1 113.9(4) . . ?
C19 N2 Ir1 136.6(4) . . ?
C20 N2 C19 110.7(5) . . ?
C20 N2 Ir1 112.7(4) . . ?
C27 O1 Ir1 123.4(5) . . ?
C29 O2 Ir1 124.3(5) . . ?
C7 S1 C1 89.6(3) . . ?
C20 S2 C14 89.8(3) . . ?
C64 C63 C68 122.3(6) . . ?
C64 C63 S5 127.8(5) . . ?
C68 C63 S5 109.9(5) . . ?
C63 C64 H64 121.4 . . ?
C65 C64 C63 117.1(7) . . ?
C65 C64 H64 121.4 . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121.0(7) . . ?
C66 C65 H65 119.5 . . ?
C65 C66 H66 119.0 . . ?
C67 C66 C65 122.1(6) . . ?
C67 C66 H66 119.0 . . ?
C66 C67 H67 121.0 . . ?
C66 C67 C68 118.0(6) . . ?
C68 C67 H67 121.0 . . ?
C63 C68 N5 114.0(6) . . ?
C67 C68 C63 119.5(6) . . ?
C67 C68 N5 126.5(6) . . ?
C70 C69 S5 126.1(5) . . ?
N5 C69 C70 118.4(6) . . ?
N5 C69 S5 115.5(5) . . ?
C71 C70 C69 112.7(6) . . ?
C75 C70 C69 124.4(6) . . ?
C75 C70 C71 122.9(6) . . ?
C70 C71 Ir3 114.1(5) . . ?
C72 C71 C70 115.9(6) . . ?
C72 C71 Ir3 129.8(5) . . ?
C71 C72 H72 119.2 . . ?
C73 C72 C71 121.6(6) . . ?
C73 C72 H72 119.2 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.2(6) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 H74 119.6 . . ?
C75 C74 C73 120.9(6) . . ?
C75 C74 H74 119.6 . . ?
C70 C75 H75 120.8 . . ?
C74 C75 C70 118.3(6) . . ?
C74 C75 H75 120.8 . . ?
C77 C76 C81 122.3(7) . . ?
C77 C76 S6 128.1(6) . . ?
C81 C76 S6 109.5(5) . . ?
C76 C77 H77 121.2 . . ?
C78 C77 C76 117.7(7) . . ?
C78 C77 H77 121.2 . . ?
C77 C78 H78 119.2 . . ?
C77 C78 C79 121.6(7) . . ?
C79 C78 H78 119.2 . . ?
C78 C79 H79 119.5 . . ?
C78 C79 C80 121.0(7) . . ?
C80 C79 H79 119.5 . . ?
C79 C80 H80 121.1 . . ?
C81 C80 C79 117.8(7) . . ?
C81 C80 H80 121.1 . . ?
C80 C81 C76 119.5(6) . . ?
C80 C81 N6 126.7(6) . . ?
N6 C81 C76 113.4(6) . . ?
C83 C82 S6 126.7(5) . . ?
N6 C82 C83 118.6(6) . . ?
N6 C82 S6 114.2(5) . . ?
C84 C83 C82 112.2(6) . . ?
C88 C83 C82 124.7(6) . . ?
C88 C83 C84 122.8(6) . . ?
C83 C84 Ir3 115.3(5) . . ?
C85 C84 C83 116.2(6) . . ?
C85 C84 Ir3 128.5(5) . . ?
C84 C85 H85 119.4 . . ?
C86 C85 C84 121.3(6) . . ?
C86 C85 H85 119.4 . . ?
C85 C86 H86 119.6 . . ?
C87 C86 C85 120.7(6) . . ?
C87 C86 H86 119.6 . . ?
C86 C87 H87 120.2 . . ?
C88 C87 C86 119.5(6) . . ?
C88 C87 H87 120.2 . . ?
C83 C88 H88 120.3 . . ?
C87 C88 C83 119.5(6) . . ?
C87 C88 H88 120.3 . . ?
C90 C89 C92 117.0(7) . . ?
O5 C89 C90 127.2(7) . . ?
O5 C89 C92 115.8(7) . . ?
C89 C90 H90 116.1 . . ?
C91 C90 C89 127.8(7) . . ?
C91 C90 H90 116.1 . . ?
C90 C91 C93 117.9(7) . . ?
O6 C91 C90 127.2(6) . . ?
O6 C91 C93 114.8(7) . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C71 Ir3 C84 91.7(2) . . ?
C71 Ir3 N5 80.8(2) . . ?
C71 Ir3 N6 93.5(2) . . ?
C71 Ir3 O5 88.6(2) . . ?
C71 Ir3 O6 176.9(2) . . ?
C84 Ir3 N5 94.5(2) . . ?
C84 Ir3 N6 80.0(2) . . ?
C84 Ir3 O5 178.8(2) . . ?
C84 Ir3 O6 91.3(2) . . ?
N5 Ir3 N6 172.1(2) . . ?
N5 Ir3 O5 86.7(2) . . ?
N5 Ir3 O6 98.17(18) . . ?
N6 Ir3 O5 98.76(19) . . ?
N6 Ir3 O6 87.80(18) . . ?
O5 Ir3 O6 88.39(18) . . ?
C68 N5 Ir3 135.5(4) . . ?
C69 N5 C68 111.0(5) . . ?
C69 N5 Ir3 113.2(4) . . ?
C81 N6 Ir3 134.3(4) . . ?
C82 N6 C81 112.5(5) . . ?
C82 N6 Ir3 113.1(4) . . ?
C89 O5 Ir3 124.8(5) . . ?
C91 O6 Ir3 124.3(4) . . ?
C69 S5 C63 89.7(3) . . ?
C82 S6 C76 90.3(3) . . ?
C95 C94 C99 121.4(7) . . ?
C95 C94 S7 128.1(6) . . ?
C99 C94 S7 110.4(5) . . ?
C94 C95 H95 120.9 . . ?
C96 C95 C94 118.2(7) . . ?
C96 C95 H95 120.9 . . ?
C95 C96 H96 119.8 . . ?
C95 C96 C97 120.5(7) . . ?
C97 C96 H96 119.8 . . ?
C96 C97 H97 119.6 . . ?
C98 C97 C96 120.7(7) . . ?
C98 C97 H97 119.6 . . ?
C97 C98 H98 120.5 . . ?
C97 C98 C99 119.0(7) . . ?
C99 C98 H98 120.5 . . ?
C98 C99 C94 120.1(6) . . ?
C98 C99 N7 126.2(6) . . ?
N7 C99 C94 113.6(6) . . ?
C101 C100 S7 126.9(5) . . ?
N7 C100 C101 118.2(6) . . ?
N7 C100 S7 114.8(5) . . ?
C102 C101 C100 113.0(6) . . ?
C106 C101 C100 125.4(6) . . ?
C106 C101 C102 121.6(6) . . ?
C101 C102 Ir4 113.8(5) . . ?
C103 C102 C101 115.3(6) . . ?
C103 C102 Ir4 130.9(5) . . ?
C102 C103 H103 118.8 . . ?
C104 C103 C102 122.4(7) . . ?
C104 C103 H103 118.8 . . ?
C103 C104 H104 119.4 . . ?
C105 C104 C103 121.2(7) . . ?
C105 C104 H104 119.4 . . ?
C104 C105 H105 120.2 . . ?
C106 C105 C104 119.6(7) . . ?
C106 C105 H105 120.2 . . ?
C101 C106 H106 120.1 . . ?
C105 C106 C101 119.9(6) . . ?
C105 C106 H106 120.1 . . ?
C108 C107 C112 121.7(7) . . ?
C108 C107 S8 128.1(6) . . ?
C112 C107 S8 110.3(5) . . ?
C107 C108 H108 121.0 . . ?
C107 C108 C109 117.9(7) . . ?
C109 C108 H108 121.0 . . ?
C108 C109 H109 119.6 . . ?
C108 C109 C110 120.8(7) . . ?
C110 C109 H109 119.6 . . ?
C109 C110 H110 119.4 . . ?
C111 C110 C109 121.2(7) . . ?
C111 C110 H110 119.4 . . ?
C110 C111 H111 120.7 . . ?
C110 C111 C112 118.6(7) . . ?
C112 C111 H111 120.7 . . ?
C111 C112 C107 119.7(6) . . ?
C111 C112 N8 126.8(6) . . ?
N8 C112 C107 113.5(6) . . ?
C114 C113 S8 125.3(5) . . ?
N8 C113 C114 118.6(6) . . ?
N8 C113 S8 115.9(5) . . ?
C115 C114 C113 112.2(6) . . ?
C119 C114 C113 125.4(6) . . ?
C119 C114 C115 122.4(6) . . ?
C114 C115 Ir4 114.9(5) . . ?
C116 C115 C114 115.8(6) . . ?
C116 C115 Ir4 129.2(5) . . ?
C115 C116 H116 118.9 . . ?
C115 C116 C117 122.2(6) . . ?
C117 C116 H116 118.9 . . ?
C116 C117 H117 119.7 . . ?
C116 C117 C118 120.5(6) . . ?
C118 C117 H117 119.7 . . ?
C117 C118 H118 120.3 . . ?
C119 C118 C117 119.5(7) . . ?
C119 C118 H118 120.3 . . ?
C114 C119 H119 120.3 . . ?
C118 C119 C114 119.4(7) . . ?
C118 C119 H119 120.3 . . ?
C121 C120 C123 118.0(7) . . ?
O7 C120 C121 127.5(6) . . ?
O7 C120 C123 114.5(7) . . ?
C120 C121 H121 116.6 . . ?
C122 C121 C120 126.8(7) . . ?
C122 C121 H121 116.6 . . ?
C121 C122 C124 117.5(7) . . ?
O8 C122 C121 128.0(7) . . ?
O8 C122 C124 114.5(6) . . ?
C120 C123 H12A 109.5 . . ?
C120 C123 H12B 109.5 . . ?
C120 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C122 C124 H12D 109.5 . . ?
C122 C124 H12E 109.5 . . ?
C122 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C102 Ir4 C115 88.8(2) . . ?
C102 Ir4 N7 81.2(2) . . ?
C102 Ir4 N8 95.2(2) . . ?
C102 Ir4 O7 88.4(2) . . ?
C102 Ir4 O8 175.3(2) . . ?
C115 Ir4 N7 92.9(2) . . ?
C115 Ir4 N8 80.3(2) . . ?
C115 Ir4 O7 177.1(2) . . ?
C115 Ir4 O8 95.5(2) . . ?
N7 Ir4 N8 172.4(2) . . ?
N7 Ir4 O7 87.26(19) . . ?
N7 Ir4 O8 96.6(2) . . ?
N8 Ir4 O7 99.34(18) . . ?
N8 Ir4 O8 87.49(19) . . ?
O8 Ir4 O7 87.38(17) . . ?
C99 N7 Ir4 134.7(5) . . ?
C100 N7 C99 111.9(5) . . ?
C100 N7 Ir4 113.4(4) . . ?
C112 N8 Ir4 135.5(4) . . ?
C113 N8 C112 110.8(5) . . ?
C113 N8 Ir4 113.6(4) . . ?
C120 O7 Ir4 125.4(4) . . ?
C122 O8 Ir4 124.8(4) . . ?
C100 S7 C94 89.2(3) . . ?
C113 S8 C107 89.6(3) . . ?
C33 C32 C37 120.1(7) . . ?
C33 C32 S3 128.7(6) . . ?
C37 C32 S3 111.2(5) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 C32 118.2(7) . . ?
C34 C33 H33 120.9 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.2(7) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.1(8) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 120.6 . . ?
C37 C36 C35 118.8(7) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 C32 120.5(6) . . ?
C36 C37 N3 127.6(6) . . ?
N3 C37 C32 111.9(6) . . ?
C39 C38 S3 126.9(5) . . ?
N3 C38 C39 117.6(6) . . ?
N3 C38 S3 115.5(5) . . ?
C40 C39 C38 112.6(6) . . ?
C44 C39 C38 124.1(6) . . ?
C44 C39 C40 123.3(6) . . ?
C39 C40 Ir2 115.6(5) . . ?
C41 C40 C39 115.7(6) . . ?
C41 C40 Ir2 128.6(5) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.4(7) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.4(7) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.2(7) . . ?
C44 C43 H43 120.4 . . ?
C39 C44 H44 120.6 . . ?
C43 C44 C39 118.8(7) . . ?
C43 C44 H44 120.6 . . ?
C46 C45 C50 121.3(7) . . ?
C46 C45 S4 129.1(6) . . ?
C50 C45 S4 109.6(5) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 C45 118.2(7) . . ?
C47 C46 H46 120.9 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.7(7) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.8(7) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 H49 120.5 . . ?
C48 C49 C50 118.9(7) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 C45 119.1(6) . . ?
N4 C50 C45 114.1(6) . . ?
N4 C50 C49 126.7(6) . . ?
C57 C51 S4 127.5(5) . . ?
N4 C51 C57 118.6(6) . . ?
N4 C51 S4 114.0(5) . . ?
C53 C52 C57 115.7(6) . . ?
C53 C52 Ir2 129.4(5) . . ?
C57 C52 Ir2 114.9(5) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.4(6) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.3(7) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.3(6) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.5(7) . . ?
C57 C56 H56 119.8 . . ?
C52 C57 C51 112.3(6) . . ?
C56 C57 C51 125.9(6) . . ?
C56 C57 C52 121.7(7) . . ?
C59 C58 C61 117.6(7) . . ?
O3 C58 C59 126.9(6) . . ?
O3 C58 C61 115.4(7) . . ?
C58 C59 H59 116.3 . . ?
C60 C59 C58 127.3(7) . . ?
C60 C59 H59 116.3 . . ?
C59 C60 C62 118.6(7) . . ?
O4 C60 C59 126.7(7) . . ?
O4 C60 C62 114.6(6) . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C40 Ir2 N3 80.2(2) . . ?
C40 Ir2 N4 92.4(2) . . ?
C40 Ir2 O3 96.2(2) . . ?
C40 Ir2 O4 176.8(2) . . ?
C52 Ir2 C40 87.8(2) . . ?
C52 Ir2 N3 95.3(2) . . ?
C52 Ir2 N4 80.8(2) . . ?
C52 Ir2 O3 175.7(2) . . ?
C52 Ir2 O4 89.0(2) . . ?
N3 Ir2 O3 87.09(19) . . ?
N3 Ir2 O4 100.14(19) . . ?
N4 Ir2 N3 171.8(2) . . ?
N4 Ir2 O3 97.29(19) . . ?
N4 Ir2 O4 87.07(19) . . ?
O4 Ir2 O3 86.98(18) . . ?
C37 N3 Ir2 134.5(4) . . ?
C38 N3 C37 111.6(5) . . ?
C38 N3 Ir2 113.8(4) . . ?
C50 N4 Ir2 134.7(4) . . ?
C51 N4 C50 112.1(6) . . ?
C51 N4 Ir2 113.2(4) . . ?
C58 O3 Ir2 125.8(5) . . ?
C60 O4 Ir2 125.6(4) . . ?
C38 S3 C32 89.8(3) . . ?
C51 S4 C45 90.1(3) . . ?
H12G C125 H12H 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
O9 C125 H12G 109.5 . . ?
O9 C125 H12H 109.5 . . ?
O9 C125 H12I 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
C1 C2 C3 C4 -1.1(10) . . . . ?
C1 C6 N1 C7 -0.2(8) . . . . ?
C1 C6 N1 Ir1 -177.5(4) . . . . ?
C2 C1 C6 C5 0.3(10) . . . . ?
C2 C1 C6 N1 177.8(6) . . . . ?
C2 C1 S1 C7 -177.4(6) . . . . ?
C2 C3 C4 C5 1.6(11) . . . . ?
C3 C4 C5 C6 -1.2(10) . . . . ?
C4 C5 C6 C1 0.3(10) . . . . ?
C4 C5 C6 N1 -177.0(6) . . . . ?
C5 C6 N1 C7 177.1(6) . . . . ?
C5 C6 N1 Ir1 -0.2(10) . . . . ?
C6 C1 C2 C3 0.1(10) . . . . ?
C6 C1 S1 C7 0.9(5) . . . . ?
C7 C8 C9 C10 177.0(6) . . . . ?
C7 C8 C9 Ir1 -5.3(7) . . . . ?
C7 C8 C13 C12 -177.7(7) . . . . ?
C8 C7 N1 C6 -173.8(5) . . . . ?
C8 C7 N1 Ir1 4.1(7) . . . . ?
C8 C7 S1 C1 173.2(6) . . . . ?
C8 C9 C10 C11 1.8(9) . . . . ?
C9 C8 C13 C12 2.6(10) . . . . ?
C9 C10 C11 C12 0.1(11) . . . . ?
C10 C11 C12 C13 -0.8(11) . . . . ?
C11 C12 C13 C8 -0.5(11) . . . . ?
C13 C8 C9 C10 -3.2(9) . . . . ?
C13 C8 C9 Ir1 174.4(5) . . . . ?
C14 C15 C16 C17 0.4(12) . . . . ?
C14 C19 N2 C20 -1.0(8) . . . . ?
C14 C19 N2 Ir1 177.8(5) . . . . ?
C15 C14 C19 C18 -0.4(11) . . . . ?
C15 C14 C19 N2 176.7(6) . . . . ?
C15 C14 S2 C20 -175.5(7) . . . . ?
C15 C16 C17 C18 -1.1(12) . . . . ?
C16 C17 C18 C19 1.1(11) . . . . ?
C17 C18 C19 C14 -0.3(11) . . . . ?
C17 C18 C19 N2 -177.1(6) . . . . ?
C18 C19 N2 C20 175.9(7) . . . . ?
C18 C19 N2 Ir1 -5.3(11) . . . . ?
C19 C14 C15 C16 0.3(12) . . . . ?
C19 C14 S2 C20 1.4(6) . . . . ?
C20 C21 C22 C23 172.9(6) . . . . ?
C20 C21 C22 Ir1 -10.5(7) . . . . ?
C20 C21 C26 C25 -174.1(7) . . . . ?
C21 C20 N2 C19 -170.9(6) . . . . ?
C21 C20 N2 Ir1 10.0(7) . . . . ?
C21 C20 S2 C14 170.2(6) . . . . ?
C21 C22 C23 C24 2.5(10) . . . . ?
C22 C21 C26 C25 2.1(11) . . . . ?
C22 C23 C24 C25 0.2(11) . . . . ?
C23 C24 C25 C26 -2.0(12) . . . . ?
C24 C25 C26 C21 0.8(12) . . . . ?
C26 C21 C22 C23 -3.7(10) . . . . ?
C26 C21 C22 Ir1 172.9(6) . . . . ?
C27 C28 C29 C31 177.7(8) . . . . ?
C27 C28 C29 O2 -4.3(14) . . . . ?
C28 C27 O1 Ir1 5.5(11) . . . . ?
C28 C29 O2 Ir1 -5.9(11) . . . . ?
C30 C27 C28 C29 -174.4(8) . . . . ?
C30 C27 O1 Ir1 -175.6(5) . . . . ?
C31 C29 O2 Ir1 172.2(5) . . . . ?
Ir1 C9 C10 C11 -175.3(5) . . . . ?
Ir1 C22 C23 C24 -173.4(6) . . . . ?
N1 C7 C8 C9 0.7(8) . . . . ?
N1 C7 C8 C13 -179.0(6) . . . . ?
N1 C7 S1 C1 -1.1(5) . . . . ?
N2 C20 C21 C22 0.1(9) . . . . ?
N2 C20 C21 C26 176.5(7) . . . . ?
N2 C20 S2 C14 -2.1(5) . . . . ?
O1 C27 C28 C29 4.5(14) . . . . ?
S1 C1 C2 C3 178.2(5) . . . . ?
S1 C1 C6 C5 -178.1(5) . . . . ?
S1 C1 C6 N1 -0.6(7) . . . . ?
S1 C7 C8 C9 -173.4(5) . . . . ?
S1 C7 C8 C13 6.9(10) . . . . ?
S1 C7 N1 C6 0.9(7) . . . . ?
S1 C7 N1 Ir1 178.8(3) . . . . ?
S2 C14 C15 C16 176.9(6) . . . . ?
S2 C14 C19 C18 -177.5(6) . . . . ?
S2 C14 C19 N2 -0.5(8) . . . . ?
S2 C20 C21 C22 -172.0(5) . . . . ?
S2 C20 C21 C26 4.4(11) . . . . ?
S2 C20 N2 C19 2.1(7) . . . . ?
S2 C20 N2 Ir1 -177.0(3) . . . . ?
C63 C64 C65 C66 0.3(11) . . . . ?
C63 C68 N5 C69 0.0(8) . . . . ?
C63 C68 N5 Ir3 173.6(5) . . . . ?
C64 C63 C68 C67 -0.2(10) . . . . ?
C64 C63 C68 N5 -178.6(6) . . . . ?
C64 C63 S5 C69 178.4(7) . . . . ?
C64 C65 C66 C67 -0.1(12) . . . . ?
C65 C66 C67 C68 -0.3(11) . . . . ?
C66 C67 C68 C63 0.5(10) . . . . ?
C66 C67 C68 N5 178.7(6) . . . . ?
C67 C68 N5 C69 -178.3(7) . . . . ?
C67 C68 N5 Ir3 -4.7(11) . . . . ?
C68 C63 C64 C65 -0.2(11) . . . . ?
C68 C63 S5 C69 -0.7(5) . . . . ?
C69 C70 C71 C72 -174.1(6) . . . . ?
C69 C70 C71 Ir3 9.7(7) . . . . ?
C69 C70 C75 C74 175.6(6) . . . . ?
C70 C69 N5 C68 176.4(6) . . . . ?
C70 C69 N5 Ir3 1.3(8) . . . . ?
C70 C69 S5 C63 -176.0(6) . . . . ?
C70 C71 C72 C73 -2.7(10) . . . . ?
C71 C70 C75 C74 -3.9(11) . . . . ?
C71 C72 C73 C74 -1.3(11) . . . . ?
C72 C73 C74 C75 3.1(11) . . . . ?
C73 C74 C75 C70 -0.5(11) . . . . ?
C75 C70 C71 C72 5.4(10) . . . . ?
C75 C70 C71 Ir3 -170.8(5) . . . . ?
C76 C77 C78 C79 0.7(11) . . . . ?
C76 C81 N6 C82 -0.5(8) . . . . ?
C76 C81 N6 Ir3 178.2(5) . . . . ?
C77 C76 C81 C80 -0.6(10) . . . . ?
C77 C76 C81 N6 -174.9(6) . . . . ?
C77 C76 S6 C82 174.4(7) . . . . ?
C77 C78 C79 C80 -0.1(11) . . . . ?
C78 C79 C80 C81 -0.8(10) . . . . ?
C79 C80 C81 C76 1.2(10) . . . . ?
C79 C80 C81 N6 174.5(6) . . . . ?
C80 C81 N6 C82 -174.2(6) . . . . ?
C80 C81 N6 Ir3 4.5(10) . . . . ?
C81 C76 C77 C78 -0.3(11) . . . . ?
C81 C76 S6 C82 -2.1(5) . . . . ?
C82 C83 C84 C85 -173.6(5) . . . . ?
C82 C83 C84 Ir3 5.1(7) . . . . ?
C82 C83 C88 C87 173.1(6) . . . . ?
C83 C82 N6 C81 171.0(6) . . . . ?
C83 C82 N6 Ir3 -7.9(7) . . . . ?
C83 C82 S6 C76 -169.5(6) . . . . ?
C83 C84 C85 C86 -0.8(9) . . . . ?
C84 C83 C88 C87 -0.2(10) . . . . ?
C84 C85 C86 C87 1.0(10) . . . . ?
C85 C86 C87 C88 -0.7(10) . . . . ?
C86 C87 C88 C83 0.3(10) . . . . ?
C88 C83 C84 C85 0.4(9) . . . . ?
C88 C83 C84 Ir3 179.1(5) . . . . ?
C89 C90 C91 C93 -177.2(7) . . . . ?
C89 C90 C91 O6 3.4(13) . . . . ?
C90 C89 O5 Ir3 -2.7(10) . . . . ?
C90 C91 O6 Ir3 1.1(10) . . . . ?
C92 C89 C90 C91 176.4(7) . . . . ?
C92 C89 O5 Ir3 178.4(4) . . . . ?
C93 C91 O6 Ir3 -178.3(5) . . . . ?
Ir3 C71 C72 C73 172.7(5) . . . . ?
Ir3 C84 C85 C86 -179.3(5) . . . . ?
N5 C69 C70 C71 -7.3(9) . . . . ?
N5 C69 C70 C75 173.2(7) . . . . ?
N5 C69 S5 C63 0.7(5) . . . . ?
N6 C82 C83 C84 2.1(9) . . . . ?
N6 C82 C83 C88 -171.8(6) . . . . ?
N6 C82 S6 C76 1.9(5) . . . . ?
O5 C89 C90 C91 -2.5(13) . . . . ?
S5 C63 C64 C65 -179.2(6) . . . . ?
S5 C63 C68 C67 178.9(5) . . . . ?
S5 C63 C68 N5 0.5(7) . . . . ?
S5 C69 C70 C71 169.4(5) . . . . ?
S5 C69 C70 C75 -10.1(10) . . . . ?
S5 C69 N5 C68 -0.6(7) . . . . ?
S5 C69 N5 Ir3 -175.7(3) . . . . ?
S6 C76 C77 C78 -176.4(6) . . . . ?
S6 C76 C81 C80 176.1(5) . . . . ?
S6 C76 C81 N6 1.9(7) . . . . ?
S6 C82 C83 C84 173.2(5) . . . . ?
S6 C82 C83 C88 -0.7(10) . . . . ?
S6 C82 N6 C81 -1.1(7) . . . . ?
S6 C82 N6 Ir3 179.9(3) . . . . ?
C94 C95 C96 C97 1.1(11) . . . . ?
C94 C99 N7 C100 2.7(8) . . . . ?
C94 C99 N7 Ir4 -179.5(5) . . . . ?
C95 C94 C99 C98 -3.6(10) . . . . ?
C95 C94 C99 N7 -179.8(6) . . . . ?
C95 C94 S7 C100 178.2(7) . . . . ?
C95 C96 C97 C98 -2.6(12) . . . . ?
C96 C97 C98 C99 1.0(11) . . . . ?
C97 C98 C99 C94 2.0(10) . . . . ?
C97 C98 C99 N7 177.8(6) . . . . ?
C98 C99 N7 C100 -173.2(7) . . . . ?
C98 C99 N7 Ir4 4.5(10) . . . . ?
C99 C94 C95 C96 2.0(11) . . . . ?
C99 C94 S7 C100 0.5(5) . . . . ?
C100 C101 C102 C103 -177.0(6) . . . . ?
C100 C101 C102 Ir4 4.8(7) . . . . ?
C100 C101 C106 C105 178.3(6) . . . . ?
C101 C100 N7 C99 174.2(6) . . . . ?
C101 C100 N7 Ir4 -4.0(8) . . . . ?
C101 C100 S7 C94 -175.2(6) . . . . ?
C101 C102 C103 C104 -1.9(9) . . . . ?
C102 C101 C106 C105 -0.6(10) . . . . ?
C102 C103 C104 C105 0.5(11) . . . . ?
C103 C104 C105 C106 1.0(11) . . . . ?
C104 C105 C106 C101 -1.0(10) . . . . ?
C106 C101 C102 C103 2.0(9) . . . . ?
C106 C101 C102 Ir4 -176.2(5) . . . . ?
C107 C108 C109 C110 -0.5(13) . . . . ?
C107 C112 N8 C113 -0.1(8) . . . . ?
C107 C112 N8 Ir4 -176.2(5) . . . . ?
C108 C107 C112 C111 -0.8(11) . . . . ?
C108 C107 C112 N8 178.6(7) . . . . ?
C108 C107 S8 C113 -178.4(7) . . . . ?
C108 C109 C110 C111 -0.1(14) . . . . ?
C109 C110 C111 C112 0.2(12) . . . . ?
C110 C111 C112 C107 0.3(11) . . . . ?
C110 C111 C112 N8 -179.1(7) . . . . ?
C111 C112 N8 C113 179.3(7) . . . . ?
C111 C112 N8 Ir4 3.2(11) . . . . ?
C112 C107 C108 C109 0.9(12) . . . . ?
C112 C107 S8 C113 0.5(5) . . . . ?
C113 C114 C115 C116 176.4(6) . . . . ?
C113 C114 C115 Ir4 -6.5(8) . . . . ?
C113 C114 C119 C118 -177.4(7) . . . . ?
C114 C113 N8 C112 -176.2(6) . . . . ?
C114 C113 N8 Ir4 0.8(8) . . . . ?
C114 C113 S8 C107 175.9(6) . . . . ?
C114 C115 C116 C117 1.9(10) . . . . ?
C115 C114 C119 C118 3.4(11) . . . . ?
C115 C116 C117 C118 1.4(11) . . . . ?
C116 C117 C118 C119 -2.5(11) . . . . ?
C117 C118 C119 C114 0.1(11) . . . . ?
C119 C114 C115 C116 -4.4(10) . . . . ?
C119 C114 C115 Ir4 172.7(5) . . . . ?
C120 C121 C122 C124 179.8(7) . . . . ?
C120 C121 C122 O8 1.1(12) . . . . ?
C121 C120 O7 Ir4 -3.0(10) . . . . ?
C121 C122 O8 Ir4 2.8(10) . . . . ?
C123 C120 C121 C122 178.0(7) . . . . ?
C123 C120 O7 Ir4 178.0(5) . . . . ?
C124 C122 O8 Ir4 -175.9(4) . . . . ?
Ir4 C102 C103 C104 175.8(5) . . . . ?
Ir4 C115 C116 C117 -174.7(5) . . . . ?
N7 C100 C101 C102 -0.5(9) . . . . ?
N7 C100 C101 C106 -179.4(6) . . . . ?
N7 C100 S7 C94 1.1(5) . . . . ?
N8 C113 C114 C115 3.7(9) . . . . ?
N8 C113 C114 C119 -175.5(7) . . . . ?
N8 C113 S8 C107 -0.6(5) . . . . ?
O7 C120 C121 C122 -1.0(12) . . . . ?
S7 C94 C95 C96 -175.5(6) . . . . ?
S7 C94 C99 C98 174.3(5) . . . . ?
S7 C94 C99 N7 -1.9(7) . . . . ?
S7 C100 C101 C102 175.7(5) . . . . ?
S7 C100 C101 C106 -3.3(10) . . . . ?
S7 C100 N7 C99 -2.3(7) . . . . ?
S7 C100 N7 Ir4 179.4(3) . . . . ?
S8 C107 C108 C109 179.7(6) . . . . ?
S8 C107 C112 C111 -179.8(6) . . . . ?
S8 C107 C112 N8 -0.4(7) . . . . ?
S8 C113 C114 C115 -172.7(5) . . . . ?
S8 C113 C114 C119 8.1(11) . . . . ?
S8 C113 N8 C112 0.5(7) . . . . ?
S8 C113 N8 Ir4 177.5(3) . . . . ?
C32 C33 C34 C35 -1.8(13) . . . . ?
C32 C37 N3 C38 0.3(8) . . . . ?
C32 C37 N3 Ir2 177.3(5) . . . . ?
C33 C32 C37 C36 0.0(10) . . . . ?
C33 C32 C37 N3 -179.6(6) . . . . ?
C33 C32 S3 C38 179.3(7) . . . . ?
C33 C34 C35 C36 1.0(13) . . . . ?
C34 C35 C36 C37 0.3(12) . . . . ?
C35 C36 C37 C32 -0.8(11) . . . . ?
C35 C36 C37 N3 178.7(6) . . . . ?
C36 C37 N3 C38 -179.3(7) . . . . ?
C36 C37 N3 Ir2 -2.2(10) . . . . ?
C37 C32 C33 C34 1.3(11) . . . . ?
C37 C32 S3 C38 -0.8(5) . . . . ?
C38 C39 C40 C41 -177.5(6) . . . . ?
C38 C39 C40 Ir2 5.7(7) . . . . ?
C38 C39 C44 C43 177.4(7) . . . . ?
C39 C38 N3 C37 176.9(5) . . . . ?
C39 C38 N3 Ir2 -0.8(7) . . . . ?
C39 C38 S3 C32 -176.6(6) . . . . ?
C39 C40 C41 C42 0.7(10) . . . . ?
C40 C39 C44 C43 -0.3(11) . . . . ?
C40 C41 C42 C43 -2.0(12) . . . . ?
C41 C42 C43 C44 2.2(12) . . . . ?
C42 C43 C44 C39 -1.0(11) . . . . ?
C44 C39 C40 C41 0.4(10) . . . . ?
C44 C39 C40 Ir2 -176.4(5) . . . . ?
C45 C46 C47 C48 0.0(12) . . . . ?
C45 C50 N4 C51 -3.1(8) . . . . ?
C45 C50 N4 Ir2 176.5(5) . . . . ?
C46 C45 C50 C49 2.4(11) . . . . ?
C46 C45 C50 N4 179.7(7) . . . . ?
C46 C45 S4 C51 -178.0(8) . . . . ?
C46 C47 C48 C49 1.1(13) . . . . ?
C47 C48 C49 C50 -0.5(13) . . . . ?
C48 C49 C50 C45 -1.2(11) . . . . ?
C48 C49 C50 N4 -178.2(7) . . . . ?
C49 C50 N4 C51 174.1(7) . . . . ?
C49 C50 N4 Ir2 -6.4(11) . . . . ?
C50 C45 C46 C47 -1.8(12) . . . . ?
C50 C45 S4 C51 -0.9(6) . . . . ?
C52 C53 C54 C55 -2.8(11) . . . . ?
C53 C52 C57 C51 -179.9(6) . . . . ?
C53 C52 C57 C56 0.1(10) . . . . ?
C53 C54 C55 C56 0.7(11) . . . . ?
C54 C55 C56 C57 1.7(12) . . . . ?
C55 C56 C57 C51 177.9(7) . . . . ?
C55 C56 C57 C52 -2.1(11) . . . . ?
C57 C51 N4 C50 -177.3(6) . . . . ?
C57 C51 N4 Ir2 3.1(8) . . . . ?
C57 C51 S4 C45 178.8(7) . . . . ?
C57 C52 C53 C54 2.3(9) . . . . ?
C58 C59 C60 C62 -179.0(7) . . . . ?
C58 C59 C60 O4 -1.5(12) . . . . ?
C59 C58 O3 Ir2 -0.6(10) . . . . ?
C59 C60 O4 Ir2 9.2(9) . . . . ?
C61 C58 C59 C60 178.8(7) . . . . ?
C61 C58 O3 Ir2 177.2(5) . . . . ?
C62 C60 O4 Ir2 -173.2(4) . . . . ?
Ir2 C40 C41 C42 177.1(6) . . . . ?
Ir2 C52 C53 C54 -174.7(5) . . . . ?
Ir2 C52 C57 C51 -2.5(7) . . . . ?
Ir2 C52 C57 C56 177.5(6) . . . . ?
N3 C38 C39 C40 -3.1(9) . . . . ?
N3 C38 C39 C44 179.0(6) . . . . ?
N3 C38 S3 C32 1.0(5) . . . . ?
N4 C51 C57 C52 -0.5(9) . . . . ?
N4 C51 C57 C56 179.6(7) . . . . ?
N4 C51 S4 C45 -0.8(6) . . . . ?
O3 C58 C59 C60 -3.3(12) . . . . ?
S3 C32 C33 C34 -178.7(6) . . . . ?
S3 C32 C37 C36 180.0(5) . . . . ?
S3 C32 C37 N3 0.4(7) . . . . ?
S3 C38 C39 C40 174.4(5) . . . . ?
S3 C38 C39 C44 -3.5(10) . . . . ?
S3 C38 N3 C37 -0.9(7) . . . . ?
S3 C38 N3 Ir2 -178.6(3) . . . . ?
S4 C45 C46 C47 175.0(6) . . . . ?
S4 C45 C50 C49 -174.9(6) . . . . ?
S4 C45 C50 N4 2.4(8) . . . . ?
S4 C51 C57 C52 -180.0(5) . . . . ?
S4 C51 C57 C56 0.0(11) . . . . ?
S4 C51 N4 C50 2.3(7) . . . . ?
S4 C51 N4 Ir2 -177.3(3) . . . . ?

