# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Ir2H
_database_code_depnum_ccdc_archive 'CCDC 2142637'
loop_
_audit_author_name
_audit_author_address
'Van Do'
;University of Southern California
United States of America
;
_audit_update_record             
;
2022-01-15 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H49 Ir2 N2 O2 P2, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C32 H51 Cl2 F3 Ir2 N2 O5 P2 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         1150.05

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7885(16)
_cell_length_b                   17.1958(19)
_cell_length_c                   15.9928(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.222(2)
_cell_angle_gamma                90
_cell_volume                     4043.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9022
_cell_measurement_theta_min      2.5607
_cell_measurement_theta_max      30.4726
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232

_exptl_absorpt_coefficient_mu    6.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.82

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            100068
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_full        30.56
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             12322
_reflns_number_gt                9871
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0538
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_number_reflns         12322
_refine_ls_number_parameters     458
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0143P)²+7.3865P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_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         1.414
_refine_diff_density_min         -0.995
_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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS, 2013)'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2018/3 (Bruker AXS, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'SHELXTL XL 2018/3 (Bruker AXS, 2018)'

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
C C1 0.7874(2) 0.1316(2) 0.5395(2) 0.0178(7) Uani d . . . 1 . .
C C2 0.6307(2) 0.1518(2) 0.3550(2) 0.0188(7) Uani d . . . 1 . .
C C3 0.8351(2) -0.11279(19) 0.4531(2) 0.0142(7) Uani d . . . 1 . .
H H3A 0.902074 -0.116296 0.465504 0.017 Uiso calc U . R 1 . .
H H3AB 0.80923 -0.1649 0.461669 0.017 Uiso calc U . R 1 . .
C C4 0.8114(2) -0.08816(19) 0.3637(2) 0.0144(7) Uani d . . . 1 . .
C C5 0.8064(2) -0.1418(2) 0.2988(2) 0.0188(7) Uani d . . . 1 . .
H H5 0.817954 -0.195188 0.31102 0.023 Uiso calc U . R 1 . .
C C6 0.7846(3) -0.1184(2) 0.2163(2) 0.0260(9) Uani d . . . 1 . .
H H6 0.781105 -0.155121 0.171723 0.031 Uiso calc U . R 1 . .
C C7 0.7681(3) -0.0406(2) 0.2002(2) 0.0285(9) Uani d . . . 1 . .
H H7 0.752775 -0.02296 0.144183 0.034 Uiso calc U . R 1 . .
C C8 0.7742(3) 0.0111(2) 0.2663(2) 0.0208(8) Uani d . . . 1 . .
H H8 0.763359 0.064701 0.254528 0.025 Uiso calc U . R 1 . .
C C9 0.6704(2) -0.0738(2) 0.5372(2) 0.0156(7) Uani d . . . 1 . .
C C10 0.6232(2) -0.0891(2) 0.4480(2) 0.0204(8) Uani d . . . 1 . .
H H10A 0.627381 -0.042516 0.413363 0.031 Uiso calc U . R 1 . .
H H10B 0.559026 -0.101817 0.451226 0.031 Uiso calc U . R 1 . .
H H10C 0.65304 -0.132739 0.422716 0.031 Uiso calc U . R 1 . .
C C11 0.6202(2) -0.0059(2) 0.5745(2) 0.0197(7) Uani d . . . 1 . .
H H11A 0.61927 0.038999 0.536621 0.03 Uiso calc U . R 1 . .
H H11B 0.651665 0.008208 0.629479 0.03 Uiso calc U . R 1 . .
H H11C 0.557645 -0.02156 0.581084 0.03 Uiso calc U . R 1 . .
C C12 0.6614(3) -0.1470(2) 0.5902(2) 0.0215(8) Uani d . . . 1 . .
H H12A 0.59703 -0.161067 0.58891 0.032 Uiso calc U . R 1 . .
H H12B 0.686706 -0.136977 0.648363 0.032 Uiso calc U . R 1 . .
H H12C 0.694687 -0.189889 0.567171 0.032 Uiso calc U . R 1 . .
C C13 0.8669(2) -0.0539(2) 0.6255(2) 0.0158(7) Uani d . . . 1 . .
C C14 0.9581(3) -0.0148(2) 0.6132(2) 0.0236(8) Uani d . . . 1 . .
H H14A 0.984309 -0.039545 0.566142 0.035 Uiso calc U . R 1 . .
H H14B 1.000152 -0.02059 0.66461 0.035 Uiso calc U . R 1 . .
H H14C 0.948063 0.040542 0.601081 0.035 Uiso calc U . R 1 . .
C C15 0.8275(3) -0.0130(2) 0.6989(2) 0.0204(8) Uani d . . . 1 . .
H H15A 0.813514 0.04121 0.683686 0.031 Uiso calc U . R 1 . .
H H15B 0.872082 -0.014532 0.748906 0.031 Uiso calc U . R 1 . .
H H15C 0.771741 -0.039601 0.710945 0.031 Uiso calc U . R 1 . .
C C16 0.8858(3) -0.1400(2) 0.6479(2) 0.0232(8) Uani d . . . 1 . .
H H16A 0.913288 -0.16543 0.601978 0.035 Uiso calc U . R 1 . .
H H16B 0.828467 -0.166083 0.656192 0.035 Uiso calc U . R 1 . .
H H16C 0.927489 -0.143347 0.699729 0.035 Uiso calc U . R 1 . .
C C17 0.7390(2) 0.39768(18) 0.3658(2) 0.0142(7) Uani d . . . 1 . .
H H17A 0.737323 0.408538 0.304855 0.017 Uiso calc U . R 1 . .
H H17B 0.727132 0.44704 0.394543 0.017 Uiso calc U . R 1 . .
C C18 0.8318(2) 0.36783(19) 0.3986(2) 0.0147(7) Uani d . . . 1 . .
C C19 0.9044(2) 0.4185(2) 0.4166(2) 0.0189(7) Uani d . . . 1 . .
H H19 0.895724 0.47295 0.4091 0.023 Uiso calc U . R 1 . .
C C20 0.9888(3) 0.3897(2) 0.4453(3) 0.0237(8) Uani d . . . 1 . .
H H20 1.039116 0.42383 0.456738 0.028 Uiso calc U . R 1 . .
C C21 0.9995(3) 0.3102(2) 0.4573(3) 0.0263(9) Uani d . . . 1 . .
H H21 1.057017 0.288973 0.477699 0.032 Uiso calc U . R 1 . .
C C22 0.9249(3) 0.2629(2) 0.4390(2) 0.0223(8) Uani d . . . 1 . .
H H22 0.932165 0.208479 0.447867 0.027 Uiso calc U . R 1 . .
C C23 0.5570(2) 0.34886(19) 0.2968(2) 0.0136(6) Uani d . . . 1 . .
C C24 0.4682(2) 0.3076(2) 0.3126(2) 0.0194(7) Uani d . . . 1 . .
H H24A 0.423373 0.31378 0.263302 0.029 Uiso calc U . R 1 . .
H H24B 0.444463 0.330563 0.361913 0.029 Uiso calc U . R 1 . .
H H24C 0.480247 0.252167 0.322771 0.029 Uiso calc U . R 1 . .
C C25 0.5388(3) 0.4364(2) 0.2849(2) 0.0192(7) Uani d . . . 1 . .
H H25A 0.595439 0.462814 0.27506 0.029 Uiso calc U . R 1 . .
H H25B 0.516217 0.457665 0.335524 0.029 Uiso calc U . R 1 . .
H H25C 0.49328 0.444484 0.236438 0.029 Uiso calc U . R 1 . .
C C26 0.5886(3) 0.3166(2) 0.2156(2) 0.0200(8) Uani d . . . 1 . .
H H26A 0.54314 0.328719 0.168166 0.03 Uiso calc U . R 1 . .
H H26B 0.595933 0.260083 0.220487 0.03 Uiso calc U . R 1 . .
H H26C 0.646864 0.340339 0.206232 0.03 Uiso calc U . R 1 . .
C C27 0.6164(2) 0.34935(19) 0.4901(2) 0.0127(6) Uani d . . . 1 . .
C C28 0.5592(2) 0.2817(2) 0.5188(2) 0.0175(7) Uani d . . . 1 . .
H H28A 0.502848 0.277177 0.48079 0.026 Uiso calc U . R 1 . .
H H28B 0.544408 0.29167 0.576119 0.026 Uiso calc U . R 1 . .
H H28C 0.593863 0.23323 0.517845 0.026 Uiso calc U . R 1 . .
C C29 0.5636(2) 0.4257(2) 0.4948(2) 0.0182(7) Uani d . . . 1 . .
H H29A 0.598338 0.468293 0.473144 0.027 Uiso calc U . R 1 . .
H H29B 0.554081 0.4363 0.553412 0.027 Uiso calc U . R 1 . .
H H29C 0.504524 0.421165 0.460849 0.027 Uiso calc U . R 1 . .
C C30 0.7046(2) 0.3552(2) 0.5504(2) 0.0197(7) Uani d . . . 1 . .
H H30A 0.739844 0.307154 0.547387 0.029 Uiso calc U . R 1 . .
H H30B 0.689522 0.362646 0.608019 0.029 Uiso calc U . R 1 . .
H H30C 0.740714 0.39939 0.53417 0.029 Uiso calc U . R 1 . .
Ir Ir1 0.79327(2) 0.06799(2) 0.44948(2) 0.01162(3) Uani d . . . 1 . .
Ir Ir2 0.72903(2) 0.21430(2) 0.38225(2) 0.01156(3) Uani d . . . 1 . .
N N1 0.7951(2) -0.01119(16) 0.34772(17) 0.0148(6) Uani d . . . 1 . .
N N2 0.84175(19) 0.29001(17) 0.40903(19) 0.0169(6) Uani d . . . 1 . .
O O1 0.7820(2) 0.16911(15) 0.59898(17) 0.0266(6) Uani d . . . 1 . .
O O2 0.56874(19) 0.11211(15) 0.33666(19) 0.0304(7) Uani d . . . 1 . .
P P1 0.79013(6) -0.04246(5) 0.52538(5) 0.01112(16) Uani d . . . 1 . .
P P2 0.64995(6) 0.32717(5) 0.38302(5) 0.01053(16) Uani d . . . 1 . .
C C31 0.6847(3) 0.6551(2) 0.3719(2) 0.0288(9) Uani d . . . 1 . .
F F1 0.6333(2) 0.59727(16) 0.34030(17) 0.0576(9) Uani d . . . 1 . .
F F2 0.6356(2) 0.71982(14) 0.36774(16) 0.0425(7) Uani d . . . 1 . .
F F3 0.7501(2) 0.66503(17) 0.31976(18) 0.0615(9) Uani d . . . 1 . .
O O3 0.65813(19) 0.62435(18) 0.52353(18) 0.0326(7) Uani d . . . 1 . .
O O4 0.7893(2) 0.56646(16) 0.4703(2) 0.0345(7) Uani d . . . 1 . .
O O5 0.78679(18) 0.70527(15) 0.49997(18) 0.0274(6) Uani d . . . 1 . .
S S1 0.73585(6) 0.63550(5) 0.47847(6) 0.01765(18) Uani d . . . 1 . .
C C32 0.9013(3) 0.2899(3) 0.7172(3) 0.0377(11) Uani d . . . 1 . .
H H32A 0.83892 0.27297 0.696273 0.045 Uiso calc U . R 1 . .
H H32B 0.900393 0.307917 0.775954 0.045 Uiso calc U . R 1 . .
Cl Cl1 0.93252(9) 0.36751(10) 0.65565(8) 0.0569(4) Uani d . . . 1 . .
Cl Cl2 0.97569(9) 0.21009(9) 0.71598(10) 0.0639(4) Uani d . . . 1 . .
H H1 0.816(3) 0.142(2) 0.375(2) 0.029(11) Uiso d . . . 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
C1 O1 . 1.160(4) ?
C1 Ir1 . 1.817(4) ?
C2 O2 . 1.154(4) ?
C2 Ir2 . 1.823(4) ?
C3 C4 . 1.496(5) ?
C3 P1 . 1.847(3) ?
C3 H3A . 0.99 ?
C3 H3AB . 0.99 ?
C4 N1 . 1.365(4) ?
C4 C5 . 1.384(5) ?
C5 C6 . 1.383(5) ?
C5 H5 . 0.95 ?
C6 C7 . 1.378(5) ?
C6 H6 . 0.95 ?
C7 C8 . 1.377(5) ?
C7 H7 . 0.95 ?
C8 N1 . 1.361(4) ?
C8 H8 . 0.95 ?
C9 C12 . 1.531(5) ?
C9 C11 . 1.538(5) ?
C9 C10 . 1.541(5) ?
C9 P1 . 1.880(3) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C15 . 1.537(5) ?
C13 C14 . 1.539(5) ?
C13 C16 . 1.541(5) ?
C13 P1 . 1.871(3) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.506(5) ?
C17 P2 . 1.832(3) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 N2 . 1.355(4) ?
C18 C19 . 1.388(5) ?
C19 C20 . 1.375(5) ?
C19 H19 . 0.95 ?
C20 C21 . 1.387(5) ?
C20 H20 . 0.95 ?
C21 C22 . 1.377(5) ?
C21 H21 . 0.95 ?
C22 N2 . 1.354(4) ?
C22 H22 . 0.95 ?
C23 C26 . 1.531(5) ?
C23 C24 . 1.537(5) ?
C23 C25 . 1.537(5) ?
C23 P2 . 1.875(3) ?
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 C29 . 1.533(5) ?
C27 C28 . 1.537(5) ?
C27 C30 . 1.540(5) ?
C27 P2 . 1.873(3) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
Ir1 N1 . 2.124(3) ?
Ir1 P1 . 2.2571(9) ?
Ir1 Ir2 . 2.8579(3) ?
Ir1 H1 . 1.79(4) ?
Ir2 N2 . 2.122(3) ?
Ir2 P2 . 2.2667(9) ?
Ir2 H1 . 1.80(4) ?
C31 F1 . 1.319(5) ?
C31 F2 . 1.327(5) ?
C31 F3 . 1.354(5) ?
C31 S1 . 1.820(4) ?
O3 S1 . 1.434(3) ?
O4 S1 . 1.440(3) ?
O5 S1 . 1.438(3) ?
C32 Cl1 . 1.750(5) ?
C32 Cl2 . 1.761(5) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?

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
O1 C1 Ir1 . . 176.6(3) ?
O2 C2 Ir2 . . 179.0(4) ?
C4 C3 P1 . . 110.5(2) ?
C4 C3 H3A . . 109.6 ?
P1 C3 H3A . . 109.6 ?
C4 C3 H3AB . . 109.6 ?
P1 C3 H3AB . . 109.6 ?
H3A C3 H3AB . . 108.1 ?
N1 C4 C5 . . 120.8(3) ?
N1 C4 C3 . . 118.1(3) ?
C5 C4 C3 . . 121.0(3) ?
C6 C5 C4 . . 120.6(3) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C7 C6 C5 . . 118.6(3) ?
C7 C6 H6 . . 120.7 ?
C5 C6 H6 . . 120.7 ?
C8 C7 C6 . . 119.2(4) ?
C8 C7 H7 . . 120.4 ?
C6 C7 H7 . . 120.4 ?
N1 C8 C7 . . 122.8(3) ?
N1 C8 H8 . . 118.6 ?
C7 C8 H8 . . 118.6 ?
C12 C9 C11 . . 109.6(3) ?
C12 C9 C10 . . 108.3(3) ?
C11 C9 C10 . . 107.4(3) ?
C12 C9 P1 . . 115.5(2) ?
C11 C9 P1 . . 108.7(2) ?
C10 C9 P1 . . 107.0(2) ?
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 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C9 C12 H12A . . 109.5 ?
C9 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C9 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C15 C13 C14 . . 107.9(3) ?
C15 C13 C16 . . 109.7(3) ?
C14 C13 C16 . . 108.1(3) ?
C15 C13 P1 . . 111.1(2) ?
C14 C13 P1 . . 107.7(2) ?
C16 C13 P1 . . 112.2(2) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 P2 . . 111.4(2) ?
C18 C17 H17A . . 109.3 ?
P2 C17 H17A . . 109.3 ?
C18 C17 H17B . . 109.3 ?
P2 C17 H17B . . 109.3 ?
H17A C17 H17B . . 108.0 ?
N2 C18 C19 . . 121.6(3) ?
N2 C18 C17 . . 117.5(3) ?
C19 C18 C17 . . 120.9(3) ?
C20 C19 C18 . . 119.7(3) ?
C20 C19 H19 . . 120.1 ?
C18 C19 H19 . . 120.1 ?
C19 C20 C21 . . 119.2(3) ?
C19 C20 H20 . . 120.4 ?
C21 C20 H20 . . 120.4 ?
C22 C21 C20 . . 118.4(4) ?
C22 C21 H21 . . 120.8 ?
C20 C21 H21 . . 120.8 ?
N2 C22 C21 . . 123.2(3) ?
N2 C22 H22 . . 118.4 ?
C21 C22 H22 . . 118.4 ?
C26 C23 C24 . . 108.5(3) ?
C26 C23 C25 . . 108.3(3) ?
C24 C23 C25 . . 109.4(3) ?
C26 C23 P2 . . 106.5(2) ?
C24 C23 P2 . . 111.0(2) ?
C25 C23 P2 . . 113.0(2) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C23 C26 H26A . . 109.5 ?
C23 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C23 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C29 C27 C28 . . 109.5(3) ?
C29 C27 C30 . . 108.4(3) ?
C28 C27 C30 . . 108.6(3) ?
C29 C27 P2 . . 114.0(2) ?
C28 C27 P2 . . 109.2(2) ?
C30 C27 P2 . . 107.2(2) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C27 C30 H30A . . 109.5 ?
C27 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C27 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C1 Ir1 N1 . . 176.55(13) ?
C1 Ir1 P1 . . 94.30(11) ?
N1 Ir1 P1 . . 82.84(8) ?
C1 Ir1 Ir2 . . 74.08(11) ?
N1 Ir1 Ir2 . . 107.89(8) ?
P1 Ir1 Ir2 . . 156.60(2) ?
C1 Ir1 H1 . . 97.3(13) ?
N1 Ir1 H1 . . 85.9(13) ?
P1 Ir1 H1 . . 165.3(13) ?
Ir2 Ir1 H1 . . 37.5(13) ?
C2 Ir2 N2 . . 177.44(14) ?
C2 Ir2 P2 . . 96.16(11) ?
N2 Ir2 P2 . . 82.42(8) ?
C2 Ir2 Ir1 . . 78.16(11) ?
N2 Ir2 Ir1 . . 104.03(8) ?
P2 Ir2 Ir1 . . 154.48(2) ?
C2 Ir2 H1 . . 97.6(13) ?
N2 Ir2 H1 . . 83.5(13) ?
P2 Ir2 H1 . . 164.7(13) ?
Ir1 Ir2 H1 . . 37.3(13) ?
C8 N1 C4 . . 118.0(3) ?
C8 N1 Ir1 . . 122.1(2) ?
C4 N1 Ir1 . . 119.7(2) ?
C22 N2 C18 . . 117.8(3) ?
C22 N2 Ir2 . . 121.6(2) ?
C18 N2 Ir2 . . 120.6(2) ?
C3 P1 C13 . . 103.90(15) ?
C3 P1 C9 . . 106.41(16) ?
C13 P1 C9 . . 112.01(16) ?
C3 P1 Ir1 . . 100.64(11) ?
C13 P1 Ir1 . . 120.21(11) ?
C9 P1 Ir1 . . 111.70(11) ?
C17 P2 C27 . . 105.58(15) ?
C17 P2 C23 . . 103.85(15) ?
C27 P2 C23 . . 112.67(15) ?
C17 P2 Ir2 . . 100.73(11) ?
C27 P2 Ir2 . . 111.55(11) ?
C23 P2 Ir2 . . 120.25(11) ?
F1 C31 F2 . . 108.8(4) ?
F1 C31 F3 . . 106.3(3) ?
F2 C31 F3 . . 106.7(3) ?
F1 C31 S1 . . 112.5(3) ?
F2 C31 S1 . . 111.8(3) ?
F3 C31 S1 . . 110.4(3) ?
O3 S1 O5 . . 114.76(18) ?
O3 S1 O4 . . 114.40(18) ?
O5 S1 O4 . . 115.55(17) ?
O3 S1 C31 . . 102.79(19) ?
O5 S1 C31 . . 102.88(18) ?
O4 S1 C31 . . 104.11(19) ?
Cl1 C32 Cl2 . . 112.6(3) ?
Cl1 C32 H32A . . 109.1 ?
Cl2 C32 H32A . . 109.1 ?
Cl1 C32 H32B . . 109.1 ?
Cl2 C32 H32B . . 109.1 ?
H32A C32 H32B . . 107.8 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
P1 C3 C4 N1 . . . . 24.4(4) ?
P1 C3 C4 C5 . . . . -155.7(3) ?
N1 C4 C5 C6 . . . . 0.0(5) ?
C3 C4 C5 C6 . . . . -179.8(3) ?
C4 C5 C6 C7 . . . . 0.0(6) ?
C5 C6 C7 C8 . . . . 0.3(6) ?
C6 C7 C8 N1 . . . . -0.7(6) ?
P2 C17 C18 N2 . . . . 20.9(4) ?
P2 C17 C18 C19 . . . . -159.5(3) ?
N2 C18 C19 C20 . . . . 0.4(5) ?
C17 C18 C19 C20 . . . . -179.1(3) ?
C18 C19 C20 C21 . . . . -1.2(6) ?
C19 C20 C21 C22 . . . . 0.7(6) ?
C20 C21 C22 N2 . . . . 0.7(6) ?
C7 C8 N1 C4 . . . . 0.7(5) ?
C7 C8 N1 Ir1 . . . . -174.8(3) ?
C5 C4 N1 C8 . . . . -0.4(5) ?
C3 C4 N1 C8 . . . . 179.5(3) ?
C5 C4 N1 Ir1 . . . . 175.2(3) ?
C3 C4 N1 Ir1 . . . . -4.9(4) ?
C21 C22 N2 C18 . . . . -1.5(6) ?
C21 C22 N2 Ir2 . . . . -179.8(3) ?
C19 C18 N2 C22 . . . . 0.9(5) ?
C17 C18 N2 C22 . . . . -179.6(3) ?
C19 C18 N2 Ir2 . . . . 179.3(3) ?
C17 C18 N2 Ir2 . . . . -1.2(4) ?
C4 C3 P1 C13 . . . . -154.6(2) ?
C4 C3 P1 C9 . . . . 87.0(3) ?
C4 C3 P1 Ir1 . . . . -29.6(3) ?
C15 C13 P1 C3 . . . . -167.5(2) ?
C14 C13 P1 C3 . . . . 74.5(3) ?
C16 C13 P1 C3 . . . . -44.3(3) ?
C15 C13 P1 C9 . . . . -53.0(3) ?
C14 C13 P1 C9 . . . . -171.1(2) ?
C16 C13 P1 C9 . . . . 70.1(3) ?
C15 C13 P1 Ir1 . . . . 81.1(3) ?
C14 C13 P1 Ir1 . . . . -36.9(3) ?
C16 C13 P1 Ir1 . . . . -155.7(2) ?
C12 C9 P1 C3 . . . . 72.9(3) ?
C11 C9 P1 C3 . . . . -163.5(2) ?
C10 C9 P1 C3 . . . . -47.8(3) ?
C12 C9 P1 C13 . . . . -40.0(3) ?
C11 C9 P1 C13 . . . . 83.6(3) ?
C10 C9 P1 C13 . . . . -160.7(2) ?
C12 C9 P1 Ir1 . . . . -178.2(2) ?
C11 C9 P1 Ir1 . . . . -54.6(3) ?
C10 C9 P1 Ir1 . . . . 61.1(2) ?
C18 C17 P2 C27 . . . . 88.4(3) ?
C18 C17 P2 C23 . . . . -152.8(2) ?
C18 C17 P2 Ir2 . . . . -27.8(2) ?
C29 C27 P2 C17 . . . . 70.8(3) ?
C28 C27 P2 C17 . . . . -166.5(2) ?
C30 C27 P2 C17 . . . . -49.1(3) ?
C29 C27 P2 C23 . . . . -41.9(3) ?
C28 C27 P2 C23 . . . . 80.8(3) ?
C30 C27 P2 C23 . . . . -161.8(2) ?
C29 C27 P2 Ir2 . . . . 179.3(2) ?
C28 C27 P2 Ir2 . . . . -58.0(2) ?
C30 C27 P2 Ir2 . . . . 59.4(2) ?
C26 C23 P2 C17 . . . . 74.7(3) ?
C24 C23 P2 C17 . . . . -167.4(2) ?
C25 C23 P2 C17 . . . . -44.2(3) ?
C26 C23 P2 C27 . . . . -171.6(2) ?
C24 C23 P2 C27 . . . . -53.7(3) ?
C25 C23 P2 C27 . . . . 69.6(3) ?
C26 C23 P2 Ir2 . . . . -36.8(3) ?
C24 C23 P2 Ir2 . . . . 81.1(2) ?
C25 C23 P2 Ir2 . . . . -155.6(2) ?
F1 C31 S1 O3 . . . . -59.8(4) ?
F2 C31 S1 O3 . . . . 63.1(3) ?
F3 C31 S1 O3 . . . . -178.3(3) ?
F1 C31 S1 O5 . . . . -179.3(3) ?
F2 C31 S1 O5 . . . . -56.4(3) ?
F3 C31 S1 O5 . . . . 62.2(3) ?
F1 C31 S1 O4 . . . . 59.8(4) ?
F2 C31 S1 O4 . . . . -177.3(3) ?
F3 C31 S1 O4 . . . . -58.7(3) ?

