# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l0473a
_database_code_depnum_ccdc_archive 'CCDC 1410768'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H39 Cl2 Ir N O2 P S'
_chemical_formula_sum            'C32 H39 Cl2 Ir N O2 P S'
_chemical_formula_weight         795.77

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.16597(16)
_cell_length_b                   10.5116(3)
_cell_length_c                   15.5310(3)
_cell_angle_alpha                76.518(1)
_cell_angle_beta                 78.361(1)
_cell_angle_gamma                80.796(1)
_cell_volume                     1569.58(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21217
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    4.571
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.1472
_exptl_absorpt_correction_T_max  0.6906
_exptl_absorpt_process_details   SADABS-2012/1

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22217
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0118
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7214
_reflns_number_gt                7109
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       Apex2
_computing_cell_refinement       Eval15
_computing_data_reduction        'Eval15, SADABS-2012/1'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0135P)²+0.9434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7214
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0120
_refine_ls_R_factor_gt           0.0117
_refine_ls_wR_factor_ref         0.0298
_refine_ls_wR_factor_gt          0.0297
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.697964(5) 0.321929(5) 0.268537(3) 0.01074(2) Uani 1 1 d . . .
Cl1 Cl 0.89913(4) 0.17774(4) 0.29720(3) 0.02174(8) Uani 1 1 d . . .
Cl2 Cl 0.57973(4) 0.18597(4) 0.39856(2) 0.02032(7) Uani 1 1 d . . .
S1 S 0.66795(4) -0.11112(4) 0.22070(3) 0.01702(7) Uani 1 1 d . . .
P1 P 0.66179(4) 0.18526(4) 0.18308(2) 0.01170(7) Uani 1 1 d . . .
O1 O 0.68460(12) -0.10014(13) 0.12538(8) 0.0257(3) Uani 1 1 d . . .
O2 O 0.74977(12) -0.21214(12) 0.27277(9) 0.0261(3) Uani 1 1 d . . .
N1 N 0.70042(13) 0.02738(13) 0.23763(9) 0.0148(2) Uani 1 1 d . . .
H1N H 0.726(2) 0.020(2) 0.2845(16) 0.031(6) Uiso 1 1 d . . .
C1 C 0.49603(16) -0.12513(15) 0.26606(11) 0.0174(3) Uani 1 1 d . . .
C2 C 0.40743(17) -0.12821(16) 0.20951(11) 0.0212(3) Uani 1 1 d . . .
H2 H 0.4393 -0.1252 0.1473 0.025 Uiso 1 1 calc R . .
C3 C 0.27152(17) -0.13576(17) 0.24523(11) 0.0227(3) Uani 1 1 d . . .
H3 H 0.2104 -0.1376 0.2067 0.027 Uiso 1 1 calc R . .
C4 C 0.22296(16) -0.14072(16) 0.33626(11) 0.0205(3) Uani 1 1 d . . .
C5 C 0.31463(17) -0.13843(17) 0.39178(11) 0.0216(3) Uani 1 1 d . . .
H5 H 0.2831 -0.1423 0.4541 0.026 Uiso 1 1 calc R . .
C6 C 0.45082(16) -0.13059(17) 0.35751(11) 0.0202(3) Uani 1 1 d . . .
H6 H 0.5122 -0.1290 0.3958 0.024 Uiso 1 1 calc R . .
C7 C 0.07444(17) -0.14671(18) 0.37372(13) 0.0264(4) Uani 1 1 d . . .
H7A H 0.0271 -0.1500 0.3246 0.032 Uiso 1 1 calc R . .
H7B H 0.0368 -0.0648 0.3955 0.032 Uiso 1 1 calc R . .
C8 C 0.04529(19) -0.2642(2) 0.45029(14) 0.0318(4) Uani 1 1 d . . .
H8A H 0.0863 -0.2574 0.5014 0.038 Uiso 1 1 calc R . .
H8B H 0.0886 -0.3461 0.4302 0.038 Uiso 1 1 calc R . .
C9 C -0.1058(2) -0.2738(2) 0.48234(15) 0.0374(5) Uani 1 1 d . . .
H9A H -0.1464 -0.2821 0.4314 0.045 Uiso 1 1 calc R . .
H9B H -0.1175 -0.3547 0.5295 0.045 Uiso 1 1 calc R . .
C10 C -0.1811(2) -0.1568(3) 0.51945(18) 0.0531(6) Uani 1 1 d . . .
H10A H -0.1371 -0.1434 0.5667 0.080 Uiso 1 1 calc R . .
H10B H -0.2748 -0.1732 0.5446 0.080 Uiso 1 1 calc R . .
H10C H -0.1803 -0.0779 0.4711 0.080 Uiso 1 1 calc R . .
C11 C 0.49158(15) 0.19570(15) 0.16096(10) 0.0149(3) Uani 1 1 d . . .
C12 C 0.46236(16) 0.16725(17) 0.08380(11) 0.0201(3) Uani 1 1 d . . .
H12 H 0.5338 0.1401 0.0397 0.024 Uiso 1 1 calc R . .
C13 C 0.32879(18) 0.17855(19) 0.07139(12) 0.0257(4) Uani 1 1 d . . .
H13 H 0.3095 0.1618 0.0180 0.031 Uiso 1 1 calc R . .
C14 C 0.22407(17) 0.21412(19) 0.13680(12) 0.0272(4) Uani 1 1 d . . .
H14 H 0.1330 0.2226 0.1279 0.033 Uiso 1 1 calc R . .
C15 C 0.25184(16) 0.23737(19) 0.21511(12) 0.0253(4) Uani 1 1 d . . .
H15 H 0.1797 0.2584 0.2609 0.030 Uiso 1 1 calc R . .
C16 C 0.38482(16) 0.22996(17) 0.22692(11) 0.0193(3) Uani 1 1 d . . .
H16 H 0.4034 0.2483 0.2801 0.023 Uiso 1 1 calc R . .
C17 C 0.77290(15) 0.19981(15) 0.07490(10) 0.0149(3) Uani 1 1 d . . .
C18 C 0.73516(16) 0.28276(17) -0.00274(11) 0.0197(3) Uani 1 1 d . . .
H18 H 0.6464 0.3285 -0.0006 0.024 Uiso 1 1 calc R . .
C19 C 0.82643(18) 0.29898(18) -0.08324(11) 0.0244(3) Uani 1 1 d . . .
H19 H 0.7995 0.3546 -0.1359 0.029 Uiso 1 1 calc R . .
C20 C 0.95677(18) 0.23394(18) -0.08658(11) 0.0247(4) Uani 1 1 d . . .
H20 H 1.0186 0.2435 -0.1418 0.030 Uiso 1 1 calc R . .
C21 C 0.99632(16) 0.15518(17) -0.00932(12) 0.0227(3) Uani 1 1 d . . .
H21 H 1.0864 0.1128 -0.0113 0.027 Uiso 1 1 calc R . .
C22 C 0.90531(15) 0.13742(16) 0.07119(11) 0.0182(3) Uani 1 1 d . . .
H22 H 0.9333 0.0827 0.1238 0.022 Uiso 1 1 calc R . .
C23 C 0.76526(16) 0.49941(15) 0.17941(10) 0.0174(3) Uani 1 1 d . . .
C24 C 0.61935(16) 0.50888(15) 0.19135(11) 0.0177(3) Uani 1 1 d . . .
C25 C 0.56611(16) 0.50156(15) 0.28483(11) 0.0168(3) Uani 1 1 d . . .
C26 C 0.67899(15) 0.49518(15) 0.33074(10) 0.0161(3) Uani 1 1 d . . .
C27 C 0.79934(16) 0.49600(14) 0.26611(10) 0.0162(3) Uani 1 1 d . . .
C28 C 0.86094(19) 0.51192(18) 0.09139(11) 0.0260(4) Uani 1 1 d . . .
H28A H 0.8283 0.4697 0.0511 0.039 Uiso 1 1 calc R . .
H28B H 0.9510 0.4689 0.1016 0.039 Uiso 1 1 calc R . .
H28C H 0.8660 0.6053 0.0640 0.039 Uiso 1 1 calc R . .
C29 C 0.53708(19) 0.53739(17) 0.11799(12) 0.0251(4) Uani 1 1 d . . .
H29A H 0.4608 0.4850 0.1366 0.038 Uiso 1 1 calc R . .
H29B H 0.5936 0.5145 0.0634 0.038 Uiso 1 1 calc R . .
H29C H 0.5029 0.6313 0.1059 0.038 Uiso 1 1 calc R . .
C30 C 0.42002(16) 0.51238(18) 0.32775(12) 0.0240(3) Uani 1 1 d . . .
H30A H 0.3925 0.5998 0.3420 0.036 Uiso 1 1 calc R . .
H30B H 0.4072 0.4448 0.3831 0.036 Uiso 1 1 calc R . .
H30C H 0.3648 0.4996 0.2862 0.036 Uiso 1 1 calc R . .
C31 C 0.66696(17) 0.49448(17) 0.42813(11) 0.0219(3) Uani 1 1 d . . .
H31A H 0.7569 0.4739 0.4451 0.033 Uiso 1 1 calc R . .
H31B H 0.6094 0.4277 0.4637 0.033 Uiso 1 1 calc R . .
H31C H 0.6266 0.5814 0.4396 0.033 Uiso 1 1 calc R . .
C32 C 0.93797(16) 0.49284(17) 0.28505(12) 0.0218(3) Uani 1 1 d . . .
H32A H 0.9504 0.5802 0.2922 0.033 Uiso 1 1 calc R . .
H32B H 1.0051 0.4683 0.2350 0.033 Uiso 1 1 calc R . .
H32C H 0.9496 0.4280 0.3404 0.033 Uiso 1 1 calc R . .


_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 C23 2.1649(15) . ?
Ir1 C25 2.1685(15) . ?
Ir1 C24 2.1734(15) . ?
Ir1 C26 2.2181(15) . ?
Ir1 C27 2.2287(15) . ?
Ir1 P1 2.2838(4) . ?
Ir1 Cl1 2.3956(4) . ?
Ir1 Cl2 2.4061(4) . ?
S1 O1 1.4351(12) . ?
S1 O2 1.4358(13) . ?
S1 N1 1.6325(13) . ?
S1 C1 1.7635(16) . ?
P1 N1 1.7019(13) . ?
P1 C11 1.8127(15) . ?
P1 C17 1.8143(15) . ?
N1 H1N 0.81(2) . ?
C1 C2 1.388(2) . ?
C1 C6 1.392(2) . ?
C2 C3 1.389(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(2) . ?
C4 C7 1.510(2) . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.522(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.528(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.511(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.397(2) . ?
C11 C16 1.398(2) . ?
C12 C13 1.392(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.396(2) . ?
C17 C18 1.397(2) . ?
C18 C19 1.391(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.447(2) . ?
C23 C27 1.448(2) . ?
C23 C28 1.501(2) . ?
C24 C25 1.432(2) . ?
C24 C29 1.494(2) . ?
C25 C26 1.454(2) . ?
C25 C30 1.498(2) . ?
C26 C27 1.417(2) . ?
C26 C31 1.491(2) . ?
C27 C32 1.490(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 Ir1 C25 65.16(6) . . ?
C23 Ir1 C24 38.98(6) . . ?
C25 Ir1 C24 38.52(6) . . ?
C23 Ir1 C26 64.20(6) . . ?
C25 Ir1 C26 38.68(5) . . ?
C24 Ir1 C26 64.10(6) . . ?
C23 Ir1 C27 38.45(6) . . ?
C25 Ir1 C27 63.76(6) . . ?
C24 Ir1 C27 63.84(6) . . ?
C26 Ir1 C27 37.17(6) . . ?
C23 Ir1 P1 108.34(4) . . ?
C25 Ir1 P1 122.87(4) . . ?
C24 Ir1 P1 98.97(4) . . ?
C26 Ir1 P1 161.27(4) . . ?
C27 Ir1 P1 144.21(4) . . ?
C23 Ir1 Cl1 105.97(4) . . ?
C25 Ir1 Cl1 149.09(4) . . ?
C24 Ir1 Cl1 144.69(4) . . ?
C26 Ir1 Cl1 110.41(4) . . ?
C27 Ir1 Cl1 90.57(4) . . ?
P1 Ir1 Cl1 87.981(13) . . ?
C23 Ir1 Cl2 158.45(4) . . ?
C25 Ir1 Cl2 94.79(4) . . ?
C24 Ir1 Cl2 127.37(4) . . ?
C26 Ir1 Cl2 95.41(4) . . ?
C27 Ir1 Cl2 126.83(4) . . ?
P1 Ir1 Cl2 88.821(13) . . ?
Cl1 Ir1 Cl2 87.075(14) . . ?
O1 S1 O2 119.83(8) . . ?
O1 S1 N1 107.51(7) . . ?
O2 S1 N1 105.18(7) . . ?
O1 S1 C1 107.86(8) . . ?
O2 S1 C1 108.88(7) . . ?
N1 S1 C1 106.89(7) . . ?
N1 P1 C11 106.09(7) . . ?
N1 P1 C17 104.71(7) . . ?
C11 P1 C17 106.43(7) . . ?
N1 P1 Ir1 107.74(5) . . ?
C11 P1 Ir1 117.26(5) . . ?
C17 P1 Ir1 113.68(5) . . ?
S1 N1 P1 130.29(9) . . ?
S1 N1 H1N 113.5(16) . . ?
P1 N1 H1N 115.1(16) . . ?
C2 C1 C6 121.05(15) . . ?
C2 C1 S1 119.29(12) . . ?
C6 C1 S1 119.65(12) . . ?
C1 C2 C3 119.01(15) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 121.36(15) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.41(15) . . ?
C3 C4 C7 120.67(15) . . ?
C5 C4 C7 120.92(15) . . ?
C6 C5 C4 121.22(15) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 118.95(15) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C4 C7 C8 114.03(15) . . ?
C4 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C4 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 C9 113.03(16) . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 113.55(18) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 119.06(14) . . ?
C12 C11 P1 123.63(12) . . ?
C16 C11 P1 117.28(11) . . ?
C13 C12 C11 120.19(15) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.10(16) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.10(15) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.16(16) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.31(15) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C22 C17 C18 118.85(14) . . ?
C22 C17 P1 118.71(12) . . ?
C18 C17 P1 122.05(12) . . ?
C19 C18 C17 120.56(15) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.01(16) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 119.77(15) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.55(16) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.20(15) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C24 C23 C27 107.04(13) . . ?
C24 C23 C28 126.08(15) . . ?
C27 C23 C28 126.27(14) . . ?
C24 C23 Ir1 70.83(9) . . ?
C27 C23 Ir1 73.16(8) . . ?
C28 C23 Ir1 128.22(11) . . ?
C25 C24 C23 108.26(13) . . ?
C25 C24 C29 125.38(15) . . ?
C23 C24 C29 125.99(15) . . ?
C25 C24 Ir1 70.56(9) . . ?
C23 C24 Ir1 70.19(9) . . ?
C29 C24 Ir1 130.34(11) . . ?
C24 C25 C26 107.73(13) . . ?
C24 C25 C30 126.95(14) . . ?
C26 C25 C30 125.05(14) . . ?
C24 C25 Ir1 70.93(9) . . ?
C26 C25 Ir1 72.50(8) . . ?
C30 C25 Ir1 126.78(11) . . ?
C27 C26 C25 108.01(13) . . ?
C27 C26 C31 126.83(14) . . ?
C25 C26 C31 125.10(14) . . ?
C27 C26 Ir1 71.82(9) . . ?
C25 C26 Ir1 68.81(8) . . ?
C31 C26 Ir1 127.08(11) . . ?
C26 C27 C23 108.80(13) . . ?
C26 C27 C32 125.28(14) . . ?
C23 C27 C32 125.92(14) . . ?
C26 C27 Ir1 71.01(8) . . ?
C23 C27 Ir1 68.39(8) . . ?
C32 C27 Ir1 126.25(11) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C23 Ir1 P1 N1 147.21(7) . . . . ?
C25 Ir1 P1 N1 -141.02(7) . . . . ?
C24 Ir1 P1 N1 -173.76(6) . . . . ?
C26 Ir1 P1 N1 -149.55(13) . . . . ?
C27 Ir1 P1 N1 129.22(8) . . . . ?
Cl1 Ir1 P1 N1 41.04(5) . . . . ?
Cl2 Ir1 P1 N1 -46.07(5) . . . . ?
C23 Ir1 P1 C11 -93.32(7) . . . . ?
C25 Ir1 P1 C11 -21.54(8) . . . . ?
C24 Ir1 P1 C11 -54.28(7) . . . . ?
C26 Ir1 P1 C11 -30.08(14) . . . . ?
C27 Ir1 P1 C11 -111.31(9) . . . . ?
Cl1 Ir1 P1 C11 160.52(6) . . . . ?
Cl2 Ir1 P1 C11 73.41(6) . . . . ?
C23 Ir1 P1 C17 31.66(7) . . . . ?
C25 Ir1 P1 C17 103.44(8) . . . . ?
C24 Ir1 P1 C17 70.69(7) . . . . ?
C26 Ir1 P1 C17 94.90(14) . . . . ?
C27 Ir1 P1 C17 13.67(9) . . . . ?
Cl1 Ir1 P1 C17 -74.51(6) . . . . ?
Cl2 Ir1 P1 C17 -161.62(6) . . . . ?
O1 S1 N1 P1 38.76(13) . . . . ?
O2 S1 N1 P1 167.52(10) . . . . ?
C1 S1 N1 P1 -76.83(12) . . . . ?
C11 P1 N1 S1 40.31(12) . . . . ?
C17 P1 N1 S1 -72.03(11) . . . . ?
Ir1 P1 N1 S1 166.65(9) . . . . ?
O1 S1 C1 C2 2.08(16) . . . . ?
O2 S1 C1 C2 -129.41(14) . . . . ?
N1 S1 C1 C2 117.44(13) . . . . ?
O1 S1 C1 C6 -176.79(13) . . . . ?
O2 S1 C1 C6 51.71(15) . . . . ?
N1 S1 C1 C6 -61.44(15) . . . . ?
C6 C1 C2 C3 0.5(2) . . . . ?
S1 C1 C2 C3 -178.32(13) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C3 C4 C7 179.01(16) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C7 C4 C5 C6 -178.85(16) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C2 C1 C6 C5 -0.4(2) . . . . ?
S1 C1 C6 C5 178.47(13) . . . . ?
C3 C4 C7 C8 123.85(19) . . . . ?
C5 C4 C7 C8 -56.9(2) . . . . ?
C4 C7 C8 C9 -175.71(17) . . . . ?
C7 C8 C9 C10 -61.8(3) . . . . ?
N1 P1 C11 C12 -88.55(15) . . . . ?
C17 P1 C11 C12 22.58(16) . . . . ?
Ir1 P1 C11 C12 151.10(12) . . . . ?
N1 P1 C11 C16 89.22(13) . . . . ?
C17 P1 C11 C16 -159.65(12) . . . . ?
Ir1 P1 C11 C16 -31.13(14) . . . . ?
C16 C11 C12 C13 2.7(2) . . . . ?
P1 C11 C12 C13 -179.53(13) . . . . ?
C11 C12 C13 C14 -2.0(3) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C14 C15 C16 2.4(3) . . . . ?
C14 C15 C16 C11 -1.7(3) . . . . ?
C12 C11 C16 C15 -0.9(2) . . . . ?
P1 C11 C16 C15 -178.80(13) . . . . ?
N1 P1 C17 C22 -38.49(14) . . . . ?
C11 P1 C17 C22 -150.59(12) . . . . ?
Ir1 P1 C17 C22 78.83(13) . . . . ?
N1 P1 C17 C18 148.69(13) . . . . ?
C11 P1 C17 C18 36.60(15) . . . . ?
Ir1 P1 C17 C18 -93.99(13) . . . . ?
C22 C17 C18 C19 2.4(2) . . . . ?
P1 C17 C18 C19 175.24(13) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C18 C19 C20 C21 -1.3(3) . . . . ?
C19 C20 C21 C22 1.9(3) . . . . ?
C20 C21 C22 C17 -0.4(2) . . . . ?
C18 C17 C22 C21 -1.8(2) . . . . ?
P1 C17 C22 C21 -174.84(12) . . . . ?
C25 Ir1 C23 C24 -37.00(9) . . . . ?
C26 Ir1 C23 C24 -79.98(9) . . . . ?
C27 Ir1 C23 C24 -115.43(13) . . . . ?
P1 Ir1 C23 C24 81.46(9) . . . . ?
Cl1 Ir1 C23 C24 174.68(8) . . . . ?
Cl2 Ir1 C23 C24 -59.84(16) . . . . ?
C25 Ir1 C23 C27 78.42(9) . . . . ?
C24 Ir1 C23 C27 115.43(13) . . . . ?
C26 Ir1 C23 C27 35.45(9) . . . . ?
P1 Ir1 C23 C27 -163.12(8) . . . . ?
Cl1 Ir1 C23 C27 -69.89(9) . . . . ?
Cl2 Ir1 C23 C27 55.59(16) . . . . ?
C25 Ir1 C23 C28 -158.33(16) . . . . ?
C24 Ir1 C23 C28 -121.32(18) . . . . ?
C26 Ir1 C23 C28 158.70(16) . . . . ?
C27 Ir1 C23 C28 123.25(18) . . . . ?
P1 Ir1 C23 C28 -39.86(15) . . . . ?
Cl1 Ir1 C23 C28 53.36(15) . . . . ?
Cl2 Ir1 C23 C28 178.84(10) . . . . ?
C27 C23 C24 C25 -4.13(17) . . . . ?
C28 C23 C24 C25 -175.57(15) . . . . ?
Ir1 C23 C24 C25 60.57(11) . . . . ?
C27 C23 C24 C29 169.23(15) . . . . ?
C28 C23 C24 C29 -2.2(3) . . . . ?
Ir1 C23 C24 C29 -126.07(16) . . . . ?
C27 C23 C24 Ir1 -64.70(10) . . . . ?
C28 C23 C24 Ir1 123.86(16) . . . . ?
C23 Ir1 C24 C25 -118.71(13) . . . . ?
C26 Ir1 C24 C25 -38.43(9) . . . . ?
C27 Ir1 C24 C25 -79.98(10) . . . . ?
P1 Ir1 C24 C25 133.15(8) . . . . ?
Cl1 Ir1 C24 C25 -127.58(8) . . . . ?
Cl2 Ir1 C24 C25 37.74(10) . . . . ?
C25 Ir1 C24 C23 118.71(13) . . . . ?
C26 Ir1 C24 C23 80.28(9) . . . . ?
C27 Ir1 C24 C23 38.73(9) . . . . ?
P1 Ir1 C24 C23 -108.14(8) . . . . ?
Cl1 Ir1 C24 C23 -8.87(13) . . . . ?
Cl2 Ir1 C24 C23 156.45(7) . . . . ?
C23 Ir1 C24 C29 120.90(19) . . . . ?
C25 Ir1 C24 C29 -120.39(19) . . . . ?
C26 Ir1 C24 C29 -158.82(17) . . . . ?
C27 Ir1 C24 C29 159.64(17) . . . . ?
P1 Ir1 C24 C29 12.77(16) . . . . ?
Cl1 Ir1 C24 C29 112.04(15) . . . . ?
Cl2 Ir1 C24 C29 -82.65(16) . . . . ?
C23 C24 C25 C26 3.27(17) . . . . ?
C29 C24 C25 C26 -170.14(15) . . . . ?
Ir1 C24 C25 C26 63.61(10) . . . . ?
C23 C24 C25 C30 177.48(15) . . . . ?
C29 C24 C25 C30 4.1(3) . . . . ?
Ir1 C24 C25 C30 -122.18(16) . . . . ?
C23 C24 C25 Ir1 -60.34(11) . . . . ?
C29 C24 C25 Ir1 126.25(16) . . . . ?
C23 Ir1 C25 C24 37.44(9) . . . . ?
C26 Ir1 C25 C24 116.54(13) . . . . ?
C27 Ir1 C25 C24 80.22(10) . . . . ?
P1 Ir1 C25 C24 -59.09(10) . . . . ?
Cl1 Ir1 C25 C24 116.91(10) . . . . ?
Cl2 Ir1 C25 C24 -150.78(8) . . . . ?
C23 Ir1 C25 C26 -79.10(9) . . . . ?
C24 Ir1 C25 C26 -116.54(13) . . . . ?
C27 Ir1 C25 C26 -36.32(9) . . . . ?
P1 Ir1 C25 C26 -175.63(7) . . . . ?
Cl1 Ir1 C25 C26 0.37(14) . . . . ?
Cl2 Ir1 C25 C26 92.68(8) . . . . ?
C23 Ir1 C25 C30 159.83(16) . . . . ?
C24 Ir1 C25 C30 122.39(18) . . . . ?
C26 Ir1 C25 C30 -121.07(18) . . . . ?
C27 Ir1 C25 C30 -157.39(16) . . . . ?
P1 Ir1 C25 C30 63.30(15) . . . . ?
Cl1 Ir1 C25 C30 -120.70(13) . . . . ?
Cl2 Ir1 C25 C30 -28.39(14) . . . . ?
C24 C25 C26 C27 -1.13(17) . . . . ?
C30 C25 C26 C27 -175.47(15) . . . . ?
Ir1 C25 C26 C27 61.45(11) . . . . ?
C24 C25 C26 C31 176.23(15) . . . . ?
C30 C25 C26 C31 1.9(2) . . . . ?
Ir1 C25 C26 C31 -121.19(15) . . . . ?
C24 C25 C26 Ir1 -62.58(10) . . . . ?
C30 C25 C26 Ir1 123.07(16) . . . . ?
C23 Ir1 C26 C27 -36.65(9) . . . . ?
C25 Ir1 C26 C27 -118.44(13) . . . . ?
C24 Ir1 C26 C27 -80.17(10) . . . . ?
P1 Ir1 C26 C27 -106.93(14) . . . . ?
Cl1 Ir1 C26 C27 61.76(9) . . . . ?
Cl2 Ir1 C26 C27 150.64(8) . . . . ?
C23 Ir1 C26 C25 81.79(10) . . . . ?
C24 Ir1 C26 C25 38.27(9) . . . . ?
C27 Ir1 C26 C25 118.44(13) . . . . ?
P1 Ir1 C26 C25 11.51(18) . . . . ?
Cl1 Ir1 C26 C25 -179.80(8) . . . . ?
Cl2 Ir1 C26 C25 -90.91(8) . . . . ?
C23 Ir1 C26 C31 -159.52(15) . . . . ?
C25 Ir1 C26 C31 118.69(17) . . . . ?
C24 Ir1 C26 C31 156.96(15) . . . . ?
C27 Ir1 C26 C31 -122.87(17) . . . . ?
P1 Ir1 C26 C31 130.20(13) . . . . ?
Cl1 Ir1 C26 C31 -61.11(14) . . . . ?
Cl2 Ir1 C26 C31 27.78(14) . . . . ?
C25 C26 C27 C23 -1.46(17) . . . . ?
C31 C26 C27 C23 -178.76(15) . . . . ?
Ir1 C26 C27 C23 58.09(10) . . . . ?
C25 C26 C27 C32 178.95(14) . . . . ?
C31 C26 C27 C32 1.6(3) . . . . ?
Ir1 C26 C27 C32 -121.50(15) . . . . ?
C25 C26 C27 Ir1 -59.55(10) . . . . ?
C31 C26 C27 Ir1 123.15(16) . . . . ?
C24 C23 C27 C26 3.45(17) . . . . ?
C28 C23 C27 C26 174.87(15) . . . . ?
Ir1 C23 C27 C26 -59.70(11) . . . . ?
C24 C23 C27 C32 -176.96(14) . . . . ?
C28 C23 C27 C32 -5.5(3) . . . . ?
Ir1 C23 C27 C32 119.89(15) . . . . ?
C24 C23 C27 Ir1 63.15(10) . . . . ?
C28 C23 C27 Ir1 -125.43(16) . . . . ?
C23 Ir1 C27 C26 120.19(13) . . . . ?
C25 Ir1 C27 C26 37.79(9) . . . . ?
C24 Ir1 C27 C26 80.92(10) . . . . ?
P1 Ir1 C27 C26 148.32(7) . . . . ?
Cl1 Ir1 C27 C26 -124.34(8) . . . . ?
Cl2 Ir1 C27 C26 -37.57(10) . . . . ?
C25 Ir1 C27 C23 -82.40(10) . . . . ?
C24 Ir1 C27 C23 -39.27(9) . . . . ?
C26 Ir1 C27 C23 -120.19(13) . . . . ?
P1 Ir1 C27 C23 28.13(12) . . . . ?
Cl1 Ir1 C27 C23 115.47(9) . . . . ?
Cl2 Ir1 C27 C23 -157.76(7) . . . . ?
C23 Ir1 C27 C32 -119.47(17) . . . . ?
C25 Ir1 C27 C32 158.12(16) . . . . ?
C24 Ir1 C27 C32 -158.74(16) . . . . ?
C26 Ir1 C27 C32 120.33(17) . . . . ?
P1 Ir1 C27 C32 -91.35(14) . . . . ?
Cl1 Ir1 C27 C32 -4.01(13) . . . . ?
Cl2 Ir1 C27 C32 82.77(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N Cl1 0.81(2) 2.67(2) 3.1451(13) 119.8(19) .
N1 H1N Cl2 0.81(2) 2.82(2) 3.2529(14) 115.9(19) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_l0548a
_database_code_depnum_ccdc_archive 'CCDC 1410769'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H38 Cl Ir N O2 P S'
_chemical_formula_sum            'C32 H38 Cl Ir N O2 P S'
_chemical_formula_weight         759.31

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3385(17)
_cell_length_b                   14.6511(17)
_cell_length_c                   15.2223(18)
_cell_angle_alpha                90
_cell_angle_beta                 107.9132(17)
_cell_angle_gamma                90
_cell_volume                     3042.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    4.627
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2755
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_process_details   SADABS-2012/1

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45334
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.707
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7021
_reflns_number_gt                6806
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       'SAINT V8.27B'
_computing_data_reduction        'SAINT V8.27B, SADABS-2012/1'
_computing_structure_solution    'coordinates from Rh complex'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0129P)²+2.1251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7021
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0126
_refine_ls_R_factor_gt           0.0118
_refine_ls_wR_factor_ref         0.0296
_refine_ls_wR_factor_gt          0.0293
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.28058(2) 0.27146(2) 0.70745(2) 0.01257(2) Uani 1 1 d . . . . .
Cl1 Cl 0.12173(3) 0.22578(2) 0.61028(3) 0.02066(7) Uani 1 1 d . . . . .
S1 S 0.37325(3) 0.13203(2) 0.59496(2) 0.01623(7) Uani 1 1 d . . . . .
P1 P 0.32049(3) 0.31152(2) 0.57760(2) 0.01381(7) Uani 1 1 d . . . . .
O1 O 0.33005(8) 0.14051(7) 0.67338(7) 0.0193(2) Uani 1 1 d . . . . .
O2 O 0.47548(8) 0.10636(8) 0.62628(8) 0.0237(2) Uani 1 1 d . . . . .
N1 N 0.35004(10) 0.21745(8) 0.53230(9) 0.0185(2) Uani 1 1 d . . . . .
C1 C 0.31062(11) 0.03832(10) 0.52896(10) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.20948(12) 0.03192(11) 0.50703(11) 0.0253(3) Uani 1 1 d . . . . .
H2 H 0.1726 0.0803 0.5217 0.030 Uiso 1 1 calc R U . . .
C3 C 0.16295(13) -0.04641(12) 0.46330(12) 0.0288(4) Uani 1 1 d . . . . .
H3 H 0.0937 -0.0512 0.4482 0.035 Uiso 1 1 calc R U . . .
C4 C 0.21550(13) -0.11807(11) 0.44110(11) 0.0247(3) Uani 1 1 d . . . . .
C5 C 0.31633(13) -0.10799(11) 0.46048(12) 0.0254(3) Uani 1 1 d . . . . .
H5 H 0.3529 -0.1548 0.4430 0.030 Uiso 1 1 calc R U . . .
C6 C 0.36435(12) -0.03071(11) 0.50494(11) 0.0221(3) Uani 1 1 d . . . . .
H6 H 0.4334 -0.0252 0.5188 0.027 Uiso 1 1 calc R U . . .
C7 C 0.16598(14) -0.20658(12) 0.40162(12) 0.0293(4) Uani 1 1 d . . . . .
H7A H 0.0972 -0.2044 0.4024 0.035 Uiso 1 1 calc R U . . .
H7B H 0.1990 -0.2571 0.4427 0.035 Uiso 1 1 calc R U . . .
C8 C 0.16574(14) -0.22862(11) 0.30368(12) 0.0254(3) Uani 1 1 d . . . . .
H8A H 0.1261 -0.1826 0.2605 0.030 Uiso 1 1 calc R U . . .
H8B H 0.2336 -0.2258 0.3004 0.030 Uiso 1 1 calc R U . . .
C9 C 0.12352(13) -0.32331(12) 0.27501(12) 0.0279(4) Uani 1 1 d . . . . .
H9A H 0.1645 -0.3687 0.3181 0.034 Uiso 1 1 calc R U . . .
H9B H 0.0570 -0.3260 0.2815 0.034 Uiso 1 1 calc R U . . .
C10 C 0.11719(17) -0.35049(15) 0.17687(13) 0.0414(5) Uani 1 1 d . . . . .
H10A H 0.0759 -0.3067 0.1334 0.062 Uiso 1 1 calc R U . . .
H10B H 0.0886 -0.4116 0.1638 0.062 Uiso 1 1 calc R U . . .
H10C H 0.1831 -0.3507 0.1702 0.062 Uiso 1 1 calc R U . . .
C11 C 0.22743(10) 0.36515(9) 0.48341(10) 0.0155(3) Uani 1 1 d . . . . .
C12 C 0.16329(12) 0.42897(10) 0.50056(11) 0.0209(3) Uani 1 1 d . . . . .
H12 H 0.1665 0.4432 0.5623 0.025 Uiso 1 1 calc R U . . .
C13 C 0.09460(12) 0.47183(11) 0.42733(11) 0.0230(3) Uani 1 1 d . . . . .
H13 H 0.0516 0.5162 0.4391 0.028 Uiso 1 1 calc R U . . .
C14 C 0.08866(11) 0.44989(10) 0.33717(11) 0.0212(3) Uani 1 1 d . . . . .
H14 H 0.0413 0.4790 0.2873 0.025 Uiso 1 1 calc R U . . .
C15 C 0.15166(12) 0.38564(11) 0.31974(10) 0.0222(3) Uani 1 1 d . . . . .
H15 H 0.1471 0.3703 0.2579 0.027 Uiso 1 1 calc R U . . .
C16 C 0.22159(11) 0.34359(10) 0.39265(10) 0.0191(3) Uani 1 1 d . . . . .
H16 H 0.2654 0.3002 0.3807 0.023 Uiso 1 1 calc R U . . .
C17 C 0.42592(11) 0.38660(10) 0.59789(10) 0.0187(3) Uani 1 1 d . . . . .
C18 C 0.41811(12) 0.48040(11) 0.58136(11) 0.0236(3) Uani 1 1 d . . . . .
H18 H 0.3557 0.5070 0.5528 0.028 Uiso 1 1 calc R U . . .
C19 C 0.50144(14) 0.53519(12) 0.60652(13) 0.0320(4) Uani 1 1 d . . . . .
H19 H 0.4956 0.5991 0.5954 0.038 Uiso 1 1 calc R U . . .
C20 C 0.59233(14) 0.49713(15) 0.64745(14) 0.0384(4) Uani 1 1 d . . . . .
H20 H 0.6489 0.5349 0.6655 0.046 Uiso 1 1 calc R U . . .
C21 C 0.60113(14) 0.40412(15) 0.66223(15) 0.0407(5) Uani 1 1 d . . . . .
H21 H 0.6640 0.3779 0.6894 0.049 Uiso 1 1 calc R U . . .
C22 C 0.51859(13) 0.34853(13) 0.63763(13) 0.0307(4) Uani 1 1 d . . . . .
H22 H 0.5252 0.2846 0.6479 0.037 Uiso 1 1 calc R U . . .
C23 C 0.23298(12) 0.27428(9) 0.83358(10) 0.0177(3) Uani 1 1 d . . . . .
C24 C 0.22623(11) 0.36349(10) 0.78942(9) 0.0166(3) Uani 1 1 d . . . . .
C25 C 0.32360(11) 0.39148(10) 0.79430(10) 0.0173(3) Uani 1 1 d . . . . .
C26 C 0.38952(11) 0.31738(10) 0.83329(10) 0.0188(3) Uani 1 1 d . . . . .
C27 C 0.33185(12) 0.24664(10) 0.85920(10) 0.0191(3) Uani 1 1 d . . . . .
C28 C 0.14785(13) 0.22322(11) 0.84677(12) 0.0254(3) Uani 1 1 d . . . . .
H28A H 0.1694 0.1624 0.8717 0.038 Uiso 1 1 calc R U . . .
H28B H 0.0965 0.2172 0.7873 0.038 Uiso 1 1 calc R U . . .
H28C H 0.1220 0.2566 0.8900 0.038 Uiso 1 1 calc R U . . .
C29 C 0.13478(12) 0.41904(10) 0.75576(11) 0.0218(3) Uani 1 1 d . . . . .
H29A H 0.1507 0.4793 0.7364 0.033 Uiso 1 1 calc R U . . .
H29B H 0.1054 0.4261 0.8056 0.033 Uiso 1 1 calc R U . . .
H29C H 0.0883 0.3882 0.7032 0.033 Uiso 1 1 calc R U . . .
C30 C 0.35205(13) 0.48474(11) 0.77198(11) 0.0249(3) Uani 1 1 d . . . . .
H30A H 0.3561 0.5259 0.8237 0.037 Uiso 1 1 calc R U . . .
H30B H 0.3027 0.5076 0.7164 0.037 Uiso 1 1 calc R U . . .
H30C H 0.4159 0.4819 0.7612 0.037 Uiso 1 1 calc R U . . .
C31 C 0.49879(12) 0.31813(14) 0.85957(12) 0.0310(4) Uani 1 1 d . . . . .
H31A H 0.5198 0.3646 0.8233 0.047 Uiso 1 1 calc R U . . .
H31B H 0.5221 0.2581 0.8472 0.047 Uiso 1 1 calc R U . . .
H31C H 0.5262 0.3322 0.9254 0.047 Uiso 1 1 calc R U . . .
C32 C 0.37453(14) 0.15870(11) 0.90356(11) 0.0288(4) Uani 1 1 d . . . . .
H32A H 0.3225 0.1210 0.9142 0.043 Uiso 1 1 calc R U . . .
H32B H 0.4245 0.1714 0.9627 0.043 Uiso 1 1 calc R U . . .
H32C H 0.4045 0.1261 0.8629 0.043 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 C24 2.1402(14) . ?
Ir1 O1 2.1630(10) . ?
Ir1 C25 2.1722(14) . ?
Ir1 C26 2.1728(14) . ?
Ir1 C23 2.2271(15) . ?
Ir1 C27 2.2280(15) . ?
Ir1 P1 2.2968(4) . ?
Ir1 Cl1 2.3981(4) . ?
S1 O2 1.4448(11) . ?
S1 O1 1.5098(11) . ?
S1 N1 1.5464(13) . ?
S1 C1 1.7736(15) . ?
P1 N1 1.6535(13) . ?
P1 C11 1.8102(14) . ?
P1 C17 1.8175(15) . ?
C1 C6 1.387(2) . ?
C1 C2 1.388(2) . ?
C2 C3 1.390(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 C7 1.512(2) . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.524(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.523(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.522(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.391(2) . ?
C11 C16 1.394(2) . ?
C12 C13 1.390(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.395(2) . ?
C17 C22 1.396(2) . ?
C18 C19 1.392(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C27 1.409(2) . ?
C23 C24 1.459(2) . ?
C23 C28 1.497(2) . ?
C24 C25 1.435(2) . ?
C24 C29 1.494(2) . ?
C25 C26 1.442(2) . ?
C25 C30 1.495(2) . ?
C26 C27 1.454(2) . ?
C26 C31 1.493(2) . ?
C27 C32 1.495(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Ir1 O1 154.64(5) . . ?
C24 Ir1 C25 38.86(6) . . ?
O1 Ir1 C25 144.21(5) . . ?
C24 Ir1 C26 65.35(6) . . ?
O1 Ir1 C26 106.63(5) . . ?
C25 Ir1 C26 38.76(5) . . ?
C24 Ir1 C23 38.98(5) . . ?
O1 Ir1 C23 115.67(5) . . ?
C25 Ir1 C23 64.23(5) . . ?
C26 Ir1 C23 64.03(6) . . ?
C24 Ir1 C27 64.00(5) . . ?
O1 Ir1 C27 94.35(5) . . ?
C25 Ir1 C27 63.88(5) . . ?
C26 Ir1 C27 38.56(6) . . ?
C23 Ir1 C27 36.88(6) . . ?
C24 Ir1 P1 124.93(4) . . ?
O1 Ir1 P1 80.41(3) . . ?
C25 Ir1 P1 102.57(4) . . ?
C26 Ir1 P1 112.19(4) . . ?
C23 Ir1 P1 163.90(4) . . ?
C27 Ir1 P1 147.56(4) . . ?
C24 Ir1 Cl1 95.07(4) . . ?
O1 Ir1 Cl1 85.63(3) . . ?
C25 Ir1 Cl1 129.74(4) . . ?
C26 Ir1 Cl1 156.78(4) . . ?
C23 Ir1 Cl1 92.99(4) . . ?
C27 Ir1 Cl1 122.81(4) . . ?
P1 Ir1 Cl1 88.926(15) . . ?
O2 S1 O1 112.45(7) . . ?
O2 S1 N1 114.72(7) . . ?
O1 S1 N1 110.99(6) . . ?
O2 S1 C1 105.72(7) . . ?
O1 S1 C1 104.61(7) . . ?
N1 S1 C1 107.56(7) . . ?
N1 P1 C11 104.63(7) . . ?
N1 P1 C17 105.60(7) . . ?
C11 P1 C17 104.12(7) . . ?
N1 P1 Ir1 108.03(5) . . ?
C11 P1 Ir1 118.33(5) . . ?
C17 P1 Ir1 115.01(5) . . ?
S1 O1 Ir1 120.47(6) . . ?
S1 N1 P1 116.84(8) . . ?
C6 C1 C2 120.76(14) . . ?
C6 C1 S1 119.23(12) . . ?
C2 C1 S1 119.88(12) . . ?
C1 C2 C3 118.89(15) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 121.51(16) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 118.22(15) . . ?
C5 C4 C7 120.38(15) . . ?
C3 C4 C7 121.33(16) . . ?
C6 C5 C4 121.13(15) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C1 C6 C5 119.40(15) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C4 C7 C8 115.47(14) . . ?
C4 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
C4 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C9 C8 C7 110.75(13) . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 114.73(15) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 119.77(13) . . ?
C12 C11 P1 120.78(11) . . ?
C16 C11 P1 119.43(11) . . ?
C13 C12 C11 119.96(14) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.12(15) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.13(14) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.06(14) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 119.96(14) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 C22 118.98(15) . . ?
C18 C17 P1 123.30(12) . . ?
C22 C17 P1 117.58(12) . . ?
C19 C18 C17 120.26(16) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.24(17) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.97(17) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.45(18) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.06(17) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C27 C23 C24 107.66(13) . . ?
C27 C23 C28 127.71(14) . . ?
C24 C23 C28 124.62(14) . . ?
C27 C23 Ir1 71.59(9) . . ?
C24 C23 Ir1 67.29(8) . . ?
C28 C23 Ir1 125.81(11) . . ?
C25 C24 C23 107.85(13) . . ?
C25 C24 C29 126.84(13) . . ?
C23 C24 C29 124.95(14) . . ?
C25 C24 Ir1 71.77(8) . . ?
C23 C24 Ir1 73.73(8) . . ?
C29 C24 Ir1 125.59(10) . . ?
C24 C25 C26 108.08(13) . . ?
C24 C25 C30 125.35(14) . . ?
C26 C25 C30 126.28(14) . . ?
C24 C25 Ir1 69.36(8) . . ?
C26 C25 Ir1 70.64(8) . . ?
C30 C25 Ir1 130.39(10) . . ?
C25 C26 C27 107.03(13) . . ?
C25 C26 C31 127.28(15) . . ?
C27 C26 C31 124.75(15) . . ?
C25 C26 Ir1 70.60(8) . . ?
C27 C26 Ir1 72.77(8) . . ?
C31 C26 Ir1 130.47(11) . . ?
C23 C27 C26 109.13(13) . . ?
C23 C27 C32 127.57(15) . . ?
C26 C27 C32 123.28(15) . . ?
C23 C27 Ir1 71.53(8) . . ?
C26 C27 Ir1 68.67(8) . . ?
C32 C27 Ir1 124.58(11) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
O2 S1 O1 Ir1 114.66(8) . . . . ?
N1 S1 O1 Ir1 -15.38(10) . . . . ?
C1 S1 O1 Ir1 -131.10(7) . . . . ?
O2 S1 N1 P1 -108.31(9) . . . . ?
O1 S1 N1 P1 20.51(11) . . . . ?
C1 S1 N1 P1 134.39(9) . . . . ?
C11 P1 N1 S1 -143.29(9) . . . . ?
C17 P1 N1 S1 107.17(9) . . . . ?
Ir1 P1 N1 S1 -16.37(10) . . . . ?
O2 S1 C1 C6 -11.00(14) . . . . ?
O1 S1 C1 C6 -129.90(12) . . . . ?
N1 S1 C1 C6 112.02(13) . . . . ?
O2 S1 C1 C2 164.93(13) . . . . ?
O1 S1 C1 C2 46.03(14) . . . . ?
N1 S1 C1 C2 -72.06(14) . . . . ?
C6 C1 C2 C3 2.2(2) . . . . ?
S1 C1 C2 C3 -173.66(13) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 -2.6(3) . . . . ?
C2 C3 C4 C7 174.28(16) . . . . ?
C3 C4 C5 C6 3.2(3) . . . . ?
C7 C4 C5 C6 -173.69(16) . . . . ?
C2 C1 C6 C5 -1.6(2) . . . . ?
S1 C1 C6 C5 174.29(12) . . . . ?
C4 C5 C6 C1 -1.2(2) . . . . ?
C5 C4 C7 C8 -67.5(2) . . . . ?
C3 C4 C7 C8 115.70(19) . . . . ?
C4 C7 C8 C9 174.19(16) . . . . ?
C7 C8 C9 C10 178.17(17) . . . . ?
N1 P1 C11 C12 159.40(12) . . . . ?
C17 P1 C11 C12 -89.98(13) . . . . ?
Ir1 P1 C11 C12 39.13(14) . . . . ?
N1 P1 C11 C16 -22.05(14) . . . . ?
C17 P1 C11 C16 88.58(13) . . . . ?
Ir1 P1 C11 C16 -142.32(10) . . . . ?
C16 C11 C12 C13 -0.8(2) . . . . ?
P1 C11 C12 C13 177.70(12) . . . . ?
C11 C12 C13 C14 1.2(2) . . . . ?
C12 C13 C14 C15 -0.5(2) . . . . ?
C13 C14 C15 C16 -0.6(2) . . . . ?
C14 C15 C16 C11 0.9(2) . . . . ?
C12 C11 C16 C15 -0.2(2) . . . . ?
P1 C11 C16 C15 -178.76(12) . . . . ?
N1 P1 C17 C18 139.78(13) . . . . ?
C11 P1 C17 C18 29.87(15) . . . . ?
Ir1 P1 C17 C18 -101.22(13) . . . . ?
N1 P1 C17 C22 -44.51(14) . . . . ?
C11 P1 C17 C22 -154.43(13) . . . . ?
Ir1 P1 C17 C22 74.49(14) . . . . ?
C22 C17 C18 C19 -1.7(2) . . . . ?
P1 C17 C18 C19 173.95(12) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C20 C21 C22 C17 -0.2(3) . . . . ?
C18 C17 C22 C21 1.6(3) . . . . ?
P1 C17 C22 C21 -174.31(15) . . . . ?
C27 C23 C24 C25 -3.64(16) . . . . ?
C28 C23 C24 C25 177.06(14) . . . . ?
Ir1 C23 C24 C25 -64.14(9) . . . . ?
C27 C23 C24 C29 -177.11(13) . . . . ?
C28 C23 C24 C29 3.6(2) . . . . ?
Ir1 C23 C24 C29 122.39(14) . . . . ?
C27 C23 C24 Ir1 60.50(10) . . . . ?
C28 C23 C24 Ir1 -118.81(14) . . . . ?
C23 C24 C25 C26 5.13(15) . . . . ?
C29 C24 C25 C26 178.45(13) . . . . ?
Ir1 C24 C25 C26 -60.29(10) . . . . ?
C23 C24 C25 C30 -169.01(13) . . . . ?
C29 C24 C25 C30 4.3(2) . . . . ?
Ir1 C24 C25 C30 125.57(14) . . . . ?
C23 C24 C25 Ir1 65.42(10) . . . . ?
C29 C24 C25 Ir1 -121.26(14) . . . . ?
C24 C25 C26 C27 -4.64(16) . . . . ?
C30 C25 C26 C27 169.43(14) . . . . ?
Ir1 C25 C26 C27 -64.13(10) . . . . ?
C24 C25 C26 C31 -173.88(14) . . . . ?
C30 C25 C26 C31 0.2(2) . . . . ?
Ir1 C25 C26 C31 126.63(15) . . . . ?
C24 C25 C26 Ir1 59.49(10) . . . . ?
C30 C25 C26 Ir1 -126.44(15) . . . . ?
C24 C23 C27 C26 0.75(16) . . . . ?
C28 C23 C27 C26 -179.97(14) . . . . ?
Ir1 C23 C27 C26 58.54(10) . . . . ?
C24 C23 C27 C32 -177.66(14) . . . . ?
C28 C23 C27 C32 1.6(3) . . . . ?
Ir1 C23 C27 C32 -119.86(16) . . . . ?
C24 C23 C27 Ir1 -57.80(10) . . . . ?
C28 C23 C27 Ir1 121.48(16) . . . . ?
C25 C26 C27 C23 2.40(16) . . . . ?
C31 C26 C27 C23 171.98(14) . . . . ?
Ir1 C26 C27 C23 -60.30(10) . . . . ?
C25 C26 C27 C32 -179.12(13) . . . . ?
C31 C26 C27 C32 -9.5(2) . . . . ?
Ir1 C26 C27 C32 118.19(14) . . . . ?
C25 C26 C27 Ir1 62.69(9) . . . . ?
C31 C26 C27 Ir1 -127.73(15) . . . . ?

_refine_diff_density_max         0.916
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.055

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1412995'
_audit_update_record             
;
2015-07-15 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            SO834E
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 Cl Ir N O2 P S'
_chemical_formula_iupac          ?
_chemical_formula_weight         861.44

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.7439(8)
_cell_length_b                   18.8669(7)
_cell_length_c                   17.5730(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.1060(15)
_cell_angle_gamma                90
_cell_volume                     7244.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3456

_exptl_absorpt_coefficient_mu    3.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_T_max  0.70

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            40820
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             6384
_reflns_number_gt                5662
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0707
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_number_reflns         6384
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.142
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir1 0.23486(2) 0.48786(2) 0.76545(2) 0.01701(7) Uani d . . . 1 . .
P P1 0.33364(4) 0.47973(4) 0.76985(5) 0.01592(17) Uani d . . . 1 . .
Cl Cl1 0.20780(4) 0.54232(5) 0.63644(4) 0.02942(19) Uani d . . . 1 . .
N N1 0.34194(11) 0.56719(14) 0.79786(15) 0.0185(5) Uani d . . . 1 . .
C C1 0.27993(14) 0.58268(16) 0.80311(17) 0.0179(6) Uani d . . . 1 . .
C C2 0.26610(15) 0.64616(18) 0.82735(19) 0.0245(7) Uani d . . . 1 . .
H H2 0.2988 0.6788 0.8453 0.029 Uiso calc U . R 1 . .
C C3 0.20506(16) 0.66993(17) 0.8288(2) 0.0287(8) Uani d . . . 1 . .
C C4 0.19746(19) 0.7076(2) 0.8935(3) 0.0399(9) Uani d . . . 1 . .
H H4 0.2321 0.7172 0.9369 0.048 Uiso calc U . R 1 . .
C C5 0.1402(2) 0.7314(2) 0.8959(3) 0.0514(12) Uani d . . . 1 . .
H H5 0.136 0.7563 0.9411 0.062 Uiso calc U . R 1 . .
C C6 0.0895(2) 0.7191(2) 0.8331(3) 0.0474(11) Uani d . . . 1 . .
H H6 0.0503 0.7353 0.8347 0.057 Uiso calc U . R 1 . .
C C7 0.09609(19) 0.6830(2) 0.7677(3) 0.0424(10) Uani d . . . 1 . .
H H7 0.0613 0.6747 0.7241 0.051 Uiso calc U . R 1 . .
C C8 0.15317(16) 0.6585(2) 0.7649(2) 0.0312(8) Uani d . . . 1 . .
H H8 0.157 0.6338 0.7194 0.037 Uiso calc U . R 1 . .
S S1 0.40348(4) 0.61810(4) 0.81698(4) 0.02040(16) Uani d . . . 1 . .
O O1 0.40664(11) 0.66031(13) 0.88600(13) 0.0282(5) Uani d . . . 1 . .
O O2 0.45370(10) 0.57207(13) 0.81842(14) 0.0289(5) Uani d . . . 1 . .
C C9 0.39282(14) 0.67699(17) 0.73648(18) 0.0204(6) Uani d . . . 1 . .
C C10 0.42138(18) 0.7417(2) 0.7512(2) 0.0326(8) Uani d . . . 1 . .
H H10 0.4427 0.7545 0.8039 0.039 Uiso calc U . R 1 . .
C C11 0.41921(19) 0.7882(2) 0.6897(2) 0.0361(9) Uani d . . . 1 . .
H H11 0.4387 0.833 0.7008 0.043 Uiso calc U . R 1 . .
C C12 0.38902(14) 0.77048(18) 0.61208(19) 0.0223(7) Uani d . . . 1 . .
C C13 0.35915(18) 0.7058(2) 0.5994(2) 0.0353(9) Uani d . . . 1 . .
H H13 0.3369 0.6933 0.5469 0.042 Uiso calc U . R 1 . .
C C14 0.36048(19) 0.6588(2) 0.6602(2) 0.0355(9) Uani d . . . 1 . .
H H14 0.3395 0.6148 0.6497 0.043 Uiso calc U . R 1 . .
C C15 0.38884(15) 0.81975(19) 0.54413(19) 0.0269(7) Uani d . . . 1 . .
H H15A 0.3644 0.8623 0.548 0.032 Uiso calc U . R 1 . .
H H15B 0.3685 0.7956 0.4937 0.032 Uiso calc U . R 1 . .
C C16 0.45256(15) 0.84321(18) 0.54202(19) 0.0244(7) Uani d . . . 1 . .
H H16A 0.4709 0.8727 0.5892 0.029 Uiso calc U . R 1 . .
H H16B 0.4787 0.8008 0.5448 0.029 Uiso calc U . R 1 . .
C C17 0.45192(16) 0.8852(2) 0.4678(2) 0.0290(8) Uani d . . . 1 . .
H H17A 0.4316 0.8566 0.4206 0.035 Uiso calc U . R 1 . .
H H17B 0.4275 0.9288 0.4665 0.035 Uiso calc U . R 1 . .
C C18 0.51539(17) 0.9056(2) 0.4634(2) 0.0407(10) Uani d . . . 1 . .
H H18A 0.5344 0.9374 0.5074 0.061 Uiso calc U . R 1 . .
H H18B 0.5123 0.9297 0.413 0.061 Uiso calc U . R 1 . .
H H18C 0.5404 0.8628 0.4668 0.061 Uiso calc U . R 1 . .
C C19 0.22047(14) 0.42346(17) 0.86155(19) 0.0215(7) Uani d . . . 1 . .
C C20 0.21477(15) 0.37683(18) 0.7942(2) 0.0267(7) Uani d . . . 1 . .
C C21 0.16548(15) 0.40179(19) 0.7318(2) 0.0293(8) Uani d . . . 1 . .
C C22 0.13707(14) 0.4609(2) 0.7617(2) 0.0273(7) Uani d . . . 1 . .
C C23 0.17000(15) 0.47253(18) 0.8423(2) 0.0238(7) Uani d . . . 1 . .
C C24 0.26203(15) 0.4120(2) 0.9435(2) 0.0307(8) Uani d . . . 1 . .
H H24A 0.2722 0.4579 0.9701 0.046 Uiso calc U . R 1 . .
H H24B 0.2996 0.3886 0.94 0.046 Uiso calc U . R 1 . .
H H24C 0.2413 0.3822 0.9738 0.046 Uiso calc U . R 1 . .
C C25 0.25225(18) 0.31179(19) 0.7929(3) 0.0376(9) Uani d . . . 1 . .
H H25A 0.2307 0.2701 0.8049 0.056 Uiso calc U . R 1 . .
H H25B 0.292 0.3163 0.8326 0.056 Uiso calc U . R 1 . .
H H25C 0.2586 0.3064 0.7403 0.056 Uiso calc U . R 1 . .
C C26 0.1439(2) 0.3710(3) 0.6494(2) 0.0499(11) Uani d . . . 1 . .
H H26A 0.1421 0.4086 0.6103 0.075 Uiso calc U . R 1 . .
H H26B 0.1031 0.3504 0.6414 0.075 Uiso calc U . R 1 . .
H H26C 0.1725 0.3341 0.643 0.075 Uiso calc U . R 1 . .
C C27 0.0798(2) 0.4964(2) 0.7150(3) 0.0472(11) Uani d . . . 1 . .
H H27A 0.0459 0.4623 0.7039 0.071 Uiso calc U . R 1 . .
H H27B 0.0854 0.514 0.665 0.071 Uiso calc U . R 1 . .
H H27C 0.0704 0.5362 0.7455 0.071 Uiso calc U . R 1 . .
C C28 0.1542(2) 0.5227(2) 0.8993(3) 0.0376(10) Uani d . . . 1 . .
H H28A 0.1277 0.5603 0.8699 0.056 Uiso calc U . R 1 . .
H H28B 0.1918 0.5437 0.9332 0.056 Uiso calc U . R 1 . .
H H28C 0.1328 0.4971 0.9321 0.056 Uiso calc U . R 1 . .
C C29 0.38542(13) 0.42895(17) 0.84758(17) 0.0188(6) Uani d . . . 1 . .
C C30 0.40363(15) 0.36100(18) 0.8322(2) 0.0232(7) Uani d . . . 1 . .
H H30 0.3911 0.3424 0.7799 0.028 Uiso calc U . R 1 . .
C C31 0.44013(16) 0.32062(19) 0.8936(2) 0.0311(8) Uani d . . . 1 . .
H H31 0.4524 0.2743 0.8833 0.037 Uiso calc U . R 1 . .
C C32 0.45880(16) 0.34794(19) 0.9702(2) 0.0300(8) Uani d . . . 1 . .
H H32 0.4838 0.3203 1.0119 0.036 Uiso calc U . R 1 . .
C C33 0.44102(15) 0.41509(18) 0.98568(19) 0.0259(7) Uani d . . . 1 . .
H H33 0.4542 0.4338 1.0378 0.031 Uiso calc U . R 1 . .
C C34 0.40387(14) 0.45527(18) 0.92498(18) 0.0219(7) Uani d . . . 1 . .
H H34 0.3909 0.501 0.9361 0.026 Uiso calc U . R 1 . .
C C35 0.35805(15) 0.45790(18) 0.68329(18) 0.0221(7) Uani d . . . 1 . .
C C36 0.31465(16) 0.43029(18) 0.61707(19) 0.0259(7) Uani d . . . 1 . .
H H36 0.2727 0.4278 0.6161 0.031 Uiso calc U . R 1 . .
C C37 0.33359(18) 0.4066(2) 0.5529(2) 0.0334(8) Uani d . . . 1 . .
H H37 0.3043 0.3883 0.5075 0.04 Uiso calc U . R 1 . .
C C38 0.39414(18) 0.40928(19) 0.5544(2) 0.0333(8) Uani d . . . 1 . .
H H38 0.4067 0.3917 0.5107 0.04 Uiso calc U . R 1 . .
C C39 0.43721(18) 0.4374(2) 0.6191(2) 0.0346(8) Uani d . . . 1 . .
H H39 0.479 0.4396 0.6196 0.042 Uiso calc U . R 1 . .
C C40 0.41911(15) 0.4624(2) 0.6833(2) 0.0294(7) Uani d . . . 1 . .
H H40 0.4484 0.4826 0.7273 0.035 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 C1 . 2.077(3) ?
Ir1 C19 . 2.178(3) ?
Ir1 C21 . 2.227(3) ?
Ir1 C20 . 2.232(3) ?
Ir1 P1 . 2.2317(8) ?
Ir1 C22 . 2.265(3) ?
Ir1 C23 . 2.278(3) ?
Ir1 Cl1 . 2.4083(8) ?
P1 N1 . 1.717(3) ?
P1 C35 . 1.806(3) ?
P1 C29 . 1.811(3) ?
N1 C1 . 1.468(4) ?
N1 S1 . 1.653(3) ?
C1 C2 . 1.338(5) ?
C2 C3 . 1.466(5) ?
C2 H2 . 0.95 ?
C3 C4 . 1.393(5) ?
C3 C8 . 1.401(5) ?
C4 C5 . 1.389(6) ?
C4 H4 . 0.95 ?
C5 C6 . 1.378(7) ?
C5 H5 . 0.95 ?
C6 C7 . 1.379(6) ?
C6 H6 . 0.95 ?
C7 C8 . 1.392(5) ?
C7 H7 . 0.95 ?
C8 H8 . 0.95 ?
S1 O2 . 1.429(2) ?
S1 O1 . 1.436(2) ?
S1 C9 . 1.762(3) ?
C9 C10 . 1.373(5) ?
C9 C14 . 1.382(5) ?
C10 C11 . 1.382(5) ?
C10 H10 . 0.95 ?
C11 C12 . 1.387(5) ?
C11 H11 . 0.95 ?
C12 C13 . 1.384(5) ?
C12 C15 . 1.512(4) ?
C13 C14 . 1.383(5) ?
C13 H13 . 0.95 ?
C14 H14 . 0.95 ?
C15 C16 . 1.526(5) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.523(4) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 C18 . 1.517(5) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 C23 . 1.440(5) ?
C19 C20 . 1.452(5) ?
C19 C24 . 1.503(4) ?
C20 C21 . 1.413(5) ?
C20 C25 . 1.498(5) ?
C21 C22 . 1.457(5) ?
C21 C26 . 1.511(5) ?
C22 C23 . 1.424(5) ?
C22 C27 . 1.493(5) ?
C23 C28 . 1.493(5) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C30 . 1.397(5) ?
C29 C34 . 1.399(4) ?
C30 C31 . 1.392(5) ?
C30 H30 . 0.95 ?
C31 C32 . 1.394(5) ?
C31 H31 . 0.95 ?
C32 C33 . 1.379(5) ?
C32 H32 . 0.95 ?
C33 C34 . 1.388(5) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?
C35 C40 . 1.391(5) ?
C35 C36 . 1.401(5) ?
C36 C37 . 1.388(5) ?
C36 H36 . 0.95 ?
C37 C38 . 1.371(5) ?
C37 H37 . 0.95 ?
C38 C39 . 1.385(6) ?
C38 H38 . 0.95 ?
C39 C40 . 1.386(5) ?
C39 H39 . 0.95 ?
C40 H40 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ir1 C19 . . 113.62(12) ?
C1 Ir1 C21 . . 164.48(13) ?
C19 Ir1 C21 . . 63.32(13) ?
C1 Ir1 C20 . . 148.27(12) ?
C19 Ir1 C20 . . 38.42(13) ?
C21 Ir1 C20 . . 36.96(13) ?
C1 Ir1 P1 . . 69.21(9) ?
C19 Ir1 P1 . . 107.53(8) ?
C21 Ir1 P1 . . 126.27(10) ?
C20 Ir1 P1 . . 101.24(9) ?
C1 Ir1 C22 . . 126.66(13) ?
C19 Ir1 C22 . . 62.59(12) ?
C21 Ir1 C22 . . 37.84(14) ?
C20 Ir1 C22 . . 62.25(13) ?
P1 Ir1 C22 . . 163.06(11) ?
C1 Ir1 C23 . . 105.31(12) ?
C19 Ir1 C23 . . 37.63(12) ?
C21 Ir1 C23 . . 62.41(13) ?
C20 Ir1 C23 . . 62.60(12) ?
P1 Ir1 C23 . . 141.45(8) ?
C22 Ir1 C23 . . 36.54(12) ?
C1 Ir1 Cl1 . . 84.67(8) ?
C19 Ir1 Cl1 . . 156.05(9) ?
C21 Ir1 Cl1 . . 94.83(9) ?
C20 Ir1 Cl1 . . 126.76(9) ?
P1 Ir1 Cl1 . . 93.09(3) ?
C22 Ir1 Cl1 . . 94.35(9) ?
C23 Ir1 Cl1 . . 125.01(8) ?
N1 P1 C35 . . 115.19(14) ?
N1 P1 C29 . . 107.18(14) ?
C35 P1 C29 . . 103.13(14) ?
N1 P1 Ir1 . . 88.48(9) ?
C35 P1 Ir1 . . 121.90(11) ?
C29 P1 Ir1 . . 120.02(10) ?
C1 N1 S1 . . 130.2(2) ?
C1 N1 P1 . . 100.26(19) ?
S1 N1 P1 . . 129.49(16) ?
C2 C1 N1 . . 120.9(3) ?
C2 C1 Ir1 . . 137.2(2) ?
N1 C1 Ir1 . . 101.91(19) ?
C1 C2 C3 . . 125.9(3) ?
C1 C2 H2 . . 117.0 ?
C3 C2 H2 . . 117.0 ?
C4 C3 C8 . . 117.7(3) ?
C4 C3 C2 . . 120.2(3) ?
C8 C3 C2 . . 122.1(3) ?
C5 C4 C3 . . 121.3(4) ?
C5 C4 H4 . . 119.3 ?
C3 C4 H4 . . 119.3 ?
C6 C5 C4 . . 120.3(4) ?
C6 C5 H5 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
C5 C6 C7 . . 119.4(4) ?
C5 C6 H6 . . 120.3 ?
C7 C6 H6 . . 120.3 ?
C6 C7 C8 . . 120.8(4) ?
C6 C7 H7 . . 119.6 ?
C8 C7 H7 . . 119.6 ?
C7 C8 C3 . . 120.5(4) ?
C7 C8 H8 . . 119.7 ?
C3 C8 H8 . . 119.7 ?
O2 S1 O1 . . 118.00(15) ?
O2 S1 N1 . . 106.14(14) ?
O1 S1 N1 . . 109.58(14) ?
O2 S1 C9 . . 109.18(15) ?
O1 S1 C9 . . 106.97(15) ?
N1 S1 C9 . . 106.44(14) ?
C10 C9 C14 . . 120.0(3) ?
C10 C9 S1 . . 117.2(2) ?
C14 C9 S1 . . 122.7(3) ?
C9 C10 C11 . . 120.3(3) ?
C9 C10 H10 . . 119.8 ?
C11 C10 H10 . . 119.8 ?
C10 C11 C12 . . 121.1(3) ?
C10 C11 H11 . . 119.5 ?
C12 C11 H11 . . 119.5 ?
C13 C12 C11 . . 117.2(3) ?
C13 C12 C15 . . 121.4(3) ?
C11 C12 C15 . . 121.4(3) ?
C14 C13 C12 . . 122.4(3) ?
C14 C13 H13 . . 118.8 ?
C12 C13 H13 . . 118.8 ?
C9 C14 C13 . . 118.8(3) ?
C9 C14 H14 . . 120.6 ?
C13 C14 H14 . . 120.6 ?
C12 C15 C16 . . 113.8(3) ?
C12 C15 H15A . . 108.8 ?
C16 C15 H15A . . 108.8 ?
C12 C15 H15B . . 108.8 ?
C16 C15 H15B . . 108.8 ?
H15A C15 H15B . . 107.7 ?
C17 C16 C15 . . 112.9(3) ?
C17 C16 H16A . . 109.0 ?
C15 C16 H16A . . 109.0 ?
C17 C16 H16B . . 109.0 ?
C15 C16 H16B . . 109.0 ?
H16A C16 H16B . . 107.8 ?
C18 C17 C16 . . 113.2(3) ?
C18 C17 H17A . . 108.9 ?
C16 C17 H17A . . 108.9 ?
C18 C17 H17B . . 108.9 ?
C16 C17 H17B . . 108.9 ?
H17A C17 H17B . . 107.8 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C23 C19 C20 . . 108.2(3) ?
C23 C19 C24 . . 124.5(3) ?
C20 C19 C24 . . 125.8(3) ?
C23 C19 Ir1 . . 74.96(18) ?
C20 C19 Ir1 . . 72.80(18) ?
C24 C19 Ir1 . . 129.3(2) ?
C21 C20 C19 . . 107.6(3) ?
C21 C20 C25 . . 126.4(3) ?
C19 C20 C25 . . 125.9(3) ?
C21 C20 Ir1 . . 71.3(2) ?
C19 C20 Ir1 . . 68.78(18) ?
C25 C20 Ir1 . . 127.8(2) ?
C20 C21 C22 . . 108.2(3) ?
C20 C21 C26 . . 126.3(4) ?
C22 C21 C26 . . 125.5(3) ?
C20 C21 Ir1 . . 71.70(19) ?
C22 C21 Ir1 . . 72.49(19) ?
C26 C21 Ir1 . . 123.5(3) ?
C23 C22 C21 . . 108.2(3) ?
C23 C22 C27 . . 127.9(4) ?
C21 C22 C27 . . 123.6(4) ?
C23 C22 Ir1 . . 72.23(18) ?
C21 C22 Ir1 . . 69.68(18) ?
C27 C22 Ir1 . . 128.0(3) ?
C22 C23 C19 . . 107.4(3) ?
C22 C23 C28 . . 127.4(3) ?
C19 C23 C28 . . 125.1(3) ?
C22 C23 Ir1 . . 71.23(18) ?
C19 C23 Ir1 . . 67.41(17) ?
C28 C23 Ir1 . . 129.3(3) ?
C19 C24 H24A . . 109.5 ?
C19 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C19 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C20 C25 H25A . . 109.5 ?
C20 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C20 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C21 C26 H26A . . 109.5 ?
C21 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C21 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C23 C28 H28A . . 109.5 ?
C23 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C23 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C30 C29 C34 . . 119.3(3) ?
C30 C29 P1 . . 120.4(2) ?
C34 C29 P1 . . 120.2(2) ?
C31 C30 C29 . . 119.8(3) ?
C31 C30 H30 . . 120.1 ?
C29 C30 H30 . . 120.1 ?
C30 C31 C32 . . 120.2(3) ?
C30 C31 H31 . . 119.9 ?
C32 C31 H31 . . 119.9 ?
C33 C32 C31 . . 120.2(3) ?
C33 C32 H32 . . 119.9 ?
C31 C32 H32 . . 119.9 ?
C32 C33 C34 . . 120.0(3) ?
C32 C33 H33 . . 120.0 ?
C34 C33 H33 . . 120.0 ?
C33 C34 C29 . . 120.5(3) ?
C33 C34 H34 . . 119.7 ?
C29 C34 H34 . . 119.7 ?
C40 C35 C36 . . 119.7(3) ?
C40 C35 P1 . . 121.8(2) ?
C36 C35 P1 . . 118.3(3) ?
C37 C36 C35 . . 119.3(3) ?
C37 C36 H36 . . 120.4 ?
C35 C36 H36 . . 120.4 ?
C38 C37 C36 . . 120.6(3) ?
C38 C37 H37 . . 119.7 ?
C36 C37 H37 . . 119.7 ?
C37 C38 C39 . . 120.5(3) ?
C37 C38 H38 . . 119.7 ?
C39 C38 H38 . . 119.7 ?
C38 C39 C40 . . 119.8(3) ?
C38 C39 H39 . . 120.1 ?
C40 C39 H39 . . 120.1 ?
C39 C40 C35 . . 120.1(3) ?
C39 C40 H40 . . 120.0 ?
C35 C40 H40 . . 120.0 ?

