# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_20180719ZYX_SN_DMEPSS_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1867812'
loop_
_audit_author_name
_audit_author_address
'Ning Su'
;Nanjing university
China
;
_audit_update_record             
;
2018-12-18 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H30 F6 Ir N4 O2 P S2'
_chemical_formula_weight         1048.01

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'
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'
O O 0.0106 0.0060 '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                   8.2405(7)
_cell_length_b                   23.652(2)
_cell_length_c                   20.2737(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.404(2)
_cell_angle_gamma                90
_cell_volume                     3944.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.605
_shelx_estimated_absorpt_T_min   0.504
_shelx_estimated_absorpt_T_max   0.563
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23111
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.189
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_full        25.006
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6944
_reflns_number_gt                5830
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0405P)²+26.0601P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6944
_refine_ls_number_parameters     582
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_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
C1 C 0.1781(10) 0.0572(3) 0.2566(4) 0.0390(19) Uani 1 1 d . . . . .
C2 C 0.3399(9) 0.0864(3) 0.2520(4) 0.0309(17) Uani 1 1 d . . . . .
C3 C 0.4418(9) 0.0690(3) 0.2043(4) 0.0343(18) Uani 1 1 d . . . . .
H3 H 0.414615 0.037028 0.177526 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5828(9) 0.0985(3) 0.1957(3) 0.0290(16) Uani 1 1 d . . . . .
H4 H 0.654603 0.086508 0.163451 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6206(8) 0.1464(3) 0.2348(3) 0.0208(14) Uani 1 1 d . . . . .
C6 C 0.5259(8) 0.1609(3) 0.2886(3) 0.0180(13) Uani 1 1 d . . . . .
C7 C 0.3813(8) 0.1310(3) 0.2940(3) 0.0269(16) Uani 1 1 d . . . . .
H7 H 0.309826 0.141492 0.326955 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7677(7) 0.1801(3) 0.2303(3) 0.0179(13) Uani 1 1 d . . . . .
C9 C 0.8803(8) 0.1808(3) 0.1792(3) 0.0203(14) Uani 1 1 d . . . . .
C10 C 0.8479(9) 0.1598(3) 0.1136(3) 0.0257(15) Uani 1 1 d . . . . .
H10 H 0.745597 0.143121 0.101513 0.031 Uiso 1 1 calc R U . . .
C11 C 0.9635(9) 0.1636(3) 0.0681(4) 0.0325(17) Uani 1 1 d . . . . .
H11 H 0.940169 0.149692 0.024621 0.039 Uiso 1 1 calc R U . . .
C12 C 1.1160(9) 0.1878(3) 0.0846(4) 0.0359(19) Uani 1 1 d . . . . .
H12 H 1.195912 0.188946 0.052758 0.043 Uiso 1 1 calc R U . . .
C13 C 1.1505(9) 0.2098(3) 0.1465(4) 0.0333(18) Uani 1 1 d . . . . .
H13 H 1.254309 0.225753 0.157716 0.040 Uiso 1 1 calc R U . . .
C14 C 1.0316(8) 0.2087(3) 0.1931(3) 0.0234(15) Uani 1 1 d . . . . .
C15 C 0.9478(8) 0.2387(3) 0.2924(3) 0.0217(14) Uani 1 1 d . . . . .
H15 H 0.967835 0.260445 0.331448 0.026 Uiso 1 1 calc R U . . .
C16 C 1.0662(8) 0.0788(3) 0.4685(4) 0.0274(16) Uani 1 1 d . . . . .
C17 C 0.9090(8) 0.1088(3) 0.4703(3) 0.0207(14) Uani 1 1 d . . . . .
C18 C 0.8124(8) 0.1004(3) 0.5237(3) 0.0252(15) Uani 1 1 d . . . . .
H18 H 0.847887 0.076958 0.559789 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6695(8) 0.1263(2) 0.5224(3) 0.0265(15) Uani 1 1 d . . . . .
H19 H 0.599132 0.117399 0.556407 0.032 Uiso 1 1 calc DR U . . .
C20 C 0.6141(7) 0.1661(3) 0.4742(3) 0.0185(13) Uani 1 1 d . . . . .
C21 C 0.7090(7) 0.1722(2) 0.4175(3) 0.0163(13) Uani 1 1 d . . . . .
C22 C 0.8568(8) 0.1432(3) 0.4174(3) 0.0204(14) Uani 1 1 d . . . . .
H22 H 0.922619 0.146915 0.380689 0.024 Uiso 1 1 calc R U . . .
C23 C 0.4607(8) 0.1973(3) 0.4695(3) 0.0184(14) Uani 1 1 d . . . . .
C24 C 0.3416(8) 0.2036(3) 0.5178(3) 0.0198(14) Uani 1 1 d . . . . .
C25 C 0.3570(8) 0.1892(2) 0.5869(3) 0.0238(15) Uani 1 1 d . . . . .
H25 H 0.459466 0.176634 0.605248 0.029 Uiso 1 1 calc DR U . . .
C26 C 0.2353(9) 0.1928(3) 0.6254(4) 0.0288(16) Uani 1 1 d . . . . .
H26 H 0.250119 0.180834 0.670110 0.035 Uiso 1 1 calc R U . . .
C27 C 0.0830(9) 0.2140(3) 0.6019(4) 0.0326(17) Uani 1 1 d . . . . .
H27 H -0.004684 0.215707 0.630246 0.039 Uiso 1 1 calc R U . . .
C28 C 0.0628(8) 0.2319(3) 0.5388(3) 0.0272(16) Uani 1 1 d . . . . .
H28 H -0.038831 0.247364 0.523227 0.033 Uiso 1 1 calc R U . . .
C29 C 0.1910(7) 0.2281(3) 0.4955(3) 0.0198(13) Uani 1 1 d . . . . .
C30 C 0.2833(7) 0.2445(3) 0.3941(3) 0.0223(14) Uani 1 1 d . . . . .
H30 H 0.265323 0.259364 0.350721 0.027 Uiso 1 1 calc R U . . .
C31 C 0.9636(10) 0.5145(3) 0.0973(4) 0.044(2) Uani 1 1 d . . . . .
H31A H 0.873434 0.497959 0.070134 0.066 Uiso 1 1 calc R U . . .
H31B H 1.049138 0.526623 0.068867 0.066 Uiso 1 1 calc R U . . .
H31C H 0.924331 0.547155 0.121468 0.066 Uiso 1 1 calc R U . . .
C32 C 0.9271(9) 0.4504(3) 0.1873(3) 0.0281(16) Uani 1 1 d . . . . .
C33 C 0.7640(9) 0.4631(3) 0.1893(3) 0.0286(16) Uani 1 1 d . . . . .
H33 H 0.715459 0.490100 0.159634 0.034 Uiso 1 1 calc R U . . .
C34 C 0.6710(8) 0.4362(3) 0.2350(3) 0.0265(15) Uani 1 1 d . . . . .
H34 H 0.558111 0.444195 0.235417 0.032 Uiso 1 1 calc R U . . .
C35 C 0.7411(8) 0.3979(3) 0.2801(3) 0.0205(14) Uani 1 1 d . . . . .
C36 C 0.9074(9) 0.3866(3) 0.2783(4) 0.0300(17) Uani 1 1 d . . . . .
H36 H 0.957801 0.360693 0.308921 0.036 Uiso 1 1 calc R U . . .
C37 C 0.9986(9) 0.4128(3) 0.2323(4) 0.0356(18) Uani 1 1 d . . . . .
H37 H 1.111555 0.404897 0.231487 0.043 Uiso 1 1 calc R U . . .
C38 C 0.1833(13) 0.5666(4) 0.4718(5) 0.066(3) Uani 1 1 d . . . . .
H38A H 0.275951 0.567862 0.504440 0.098 Uiso 1 1 calc R U . . .
H38B H 0.089322 0.585016 0.490122 0.098 Uiso 1 1 calc R U . . .
H38C H 0.211425 0.586440 0.431638 0.098 Uiso 1 1 calc R U . . .
C39 C 0.2623(10) 0.4767(4) 0.4273(4) 0.042(2) Uani 1 1 d . . . . .
C40 C 0.2108(11) 0.4251(4) 0.4062(5) 0.051(2) Uani 1 1 d . . . . .
H40 H 0.103095 0.413195 0.413261 0.061 Uiso 1 1 calc R U . . .
C41 C 0.3129(9) 0.3901(4) 0.3747(4) 0.0390(19) Uani 1 1 d . . . . .
H41 H 0.275210 0.354149 0.359400 0.047 Uiso 1 1 calc R U . . .
C42 C 0.4725(9) 0.4067(3) 0.3648(3) 0.0304(17) Uani 1 1 d . . . . .
C43 C 0.5256(10) 0.4590(3) 0.3870(4) 0.0371(19) Uani 1 1 d . . . . .
H43 H 0.633840 0.470814 0.380977 0.044 Uiso 1 1 calc R U . . .
C44 C 0.4164(11) 0.4953(3) 0.4193(4) 0.043(2) Uani 1 1 d . . . . .
H44 H 0.450469 0.531493 0.434882 0.052 Uiso 1 1 calc R U . . .
F1 F 0.103(2) 0.0679(9) 0.3080(7) 0.031(4) Uani 0.39(2) 1 d . U P A 1
F2 F 0.1906(18) 0.0016(7) 0.2526(12) 0.023(4) Uani 0.39(2) 1 d . U P A 1
F3 F 0.0766(6) 0.0691(2) 0.2071(3) 0.0588(14) Uani 1 1 d . U . . .
F4 F 1.0543(5) 0.02801(16) 0.4395(2) 0.0370(11) Uani 1 1 d . . . . .
F5 F 1.1378(5) 0.07026(19) 0.5292(2) 0.0397(11) Uani 1 1 d . . . . .
F6 F 1.1773(4) 0.10743(16) 0.4347(2) 0.0289(9) Uani 1 1 d . . . . .
Ir1 Ir 0.61518(3) 0.22353(2) 0.34635(2) 0.01570(9) Uani 1 1 d . . . . .
N1 N 1.0655(6) 0.2355(2) 0.2525(3) 0.0253(13) Uani 1 1 d . . . . .
N2 N 0.7982(6) 0.2139(2) 0.2838(2) 0.0173(11) Uani 1 1 d . . . . .
N3 N 0.4332(6) 0.2225(2) 0.4102(2) 0.0173(11) Uani 1 1 d . . . . .
N4 N 0.1621(6) 0.2470(2) 0.4324(3) 0.0246(13) Uani 1 1 d . . . . .
O1 O 1.0276(6) 0.4733(2) 0.1432(3) 0.0379(13) Uani 1 1 d . . . . .
O2 O 0.1446(8) 0.5097(3) 0.4565(3) 0.0595(18) Uani 1 1 d . . . . .
P1 P 0.6106(2) 0.35644(7) 0.33011(8) 0.0198(4) Uani 1 1 d . . . . .
S1 S 0.7338(2) 0.31158(7) 0.40184(8) 0.0214(4) Uani 1 1 d . . . . .
S2 S 0.4879(2) 0.29893(7) 0.27302(8) 0.0216(4) Uani 1 1 d . . . . .
F1A F 0.0626(18) 0.0925(8) 0.2957(7) 0.024(4) Uani 0.293(16) 1 d . U P A 2
F2A F 0.176(2) 0.0112(8) 0.2876(14) 0.051(6) Uani 0.293(16) 1 d . U P A 2
F2B F 0.204(2) -0.0035(7) 0.2352(10) 0.024(5) Uani 0.32(2) 1 d . U P A 3
F1B F 0.150(2) 0.0453(9) 0.3217(8) 0.032(5) Uani 0.32(2) 1 d . U P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F1 1.267(14) . ?
C1 F2A 1.26(2) . ?
C1 F3 1.299(9) . ?
C1 F2 1.321(18) . ?
C1 F1B 1.382(18) . ?
C1 C2 1.508(10) . ?
C1 F1A 1.523(18) . ?
C1 F2B 1.52(2) . ?
C2 C7 1.386(10) . ?
C2 C3 1.381(10) . ?
C3 C4 1.375(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.421(8) . ?
C5 C8 1.459(9) . ?
C6 C7 1.395(9) . ?
C6 Ir1 2.001(6) . ?
C7 H7 0.9500 . ?
C8 N2 1.359(8) . ?
C8 C9 1.431(9) . ?
C9 C14 1.424(9) . ?
C9 C10 1.429(9) . ?
C10 C11 1.367(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(9) . ?
C13 H13 0.9500 . ?
C14 N1 1.376(9) . ?
C15 N1 1.302(8) . ?
C15 N2 1.367(8) . ?
C15 H15 0.9500 . ?
C16 F4 1.338(8) . ?
C16 F5 1.347(8) . ?
C16 F6 1.357(8) . ?
C16 C17 1.480(9) . ?
C17 C22 1.393(9) . ?
C17 C18 1.396(9) . ?
C18 C19 1.326(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.413(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.436(9) . ?
C20 C23 1.463(9) . ?
C21 C22 1.398(9) . ?
C21 Ir1 2.005(6) . ?
C22 H22 0.9500 . ?
C23 N3 1.349(8) . ?
C23 C24 1.434(9) . ?
C24 C29 1.419(9) . ?
C24 C25 1.440(9) . ?
C25 C26 1.310(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.409(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.348(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.416(9) . ?
C28 H28 0.9500 . ?
C29 N4 1.363(8) . ?
C30 N4 1.303(8) . ?
C30 N3 1.362(8) . ?
C30 H30 0.9500 . ?
C31 O1 1.426(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O1 1.366(8) . ?
C32 C37 1.381(10) . ?
C32 C33 1.380(10) . ?
C33 C34 1.391(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(9) . ?
C35 P1 1.810(6) . ?
C36 C37 1.380(10) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 O2 1.415(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.362(12) . ?
C39 C40 1.353(12) . ?
C39 O2 1.403(10) . ?
C40 C41 1.366(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.399(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(10) . ?
C42 P1 1.815(7) . ?
C43 C44 1.430(11) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
Ir1 N3 2.038(5) . ?
Ir1 N2 2.040(5) . ?
Ir1 S2 2.5108(17) . ?
Ir1 S1 2.5351(16) . ?
P1 S2 2.018(2) . ?
P1 S1 2.024(2) . ?

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
F1 C1 F3 105.6(12) . . ?
F2A C1 F3 123.2(12) . . ?
F1 C1 F2 107.1(12) . . ?
F3 C1 F2 102.5(10) . . ?
F3 C1 F1B 130.1(10) . . ?
F1 C1 C2 115.8(8) . . ?
F2A C1 C2 117.7(11) . . ?
F3 C1 C2 112.6(7) . . ?
F2 C1 C2 112.3(9) . . ?
F1B C1 C2 110.7(8) . . ?
F2A C1 F1A 100.8(13) . . ?
F3 C1 F1A 83.6(8) . . ?
C2 C1 F1A 111.3(8) . . ?
F3 C1 F2B 94.6(9) . . ?
F1B C1 F2B 96.7(11) . . ?
C2 C1 F2B 105.8(9) . . ?
C7 C2 C3 121.2(7) . . ?
C7 C2 C1 119.8(7) . . ?
C3 C2 C1 119.0(7) . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.8(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.9(6) . . ?
C4 C5 C8 124.2(6) . . ?
C6 C5 C8 114.3(6) . . ?
C7 C6 C5 116.6(6) . . ?
C7 C6 Ir1 128.0(5) . . ?
C5 C6 Ir1 115.4(4) . . ?
C2 C7 C6 121.2(7) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
N2 C8 C9 118.4(6) . . ?
N2 C8 C5 112.8(5) . . ?
C9 C8 C5 128.9(6) . . ?
C14 C9 C8 117.3(6) . . ?
C14 C9 C10 117.3(6) . . ?
C8 C9 C10 125.2(6) . . ?
C11 C10 C9 120.4(7) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.0(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 120.4(7) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.6(7) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
N1 C14 C13 117.9(6) . . ?
N1 C14 C9 121.2(6) . . ?
C13 C14 C9 121.0(7) . . ?
N1 C15 N2 126.6(6) . . ?
N1 C15 H15 116.7 . . ?
N2 C15 H15 116.7 . . ?
F4 C16 F5 106.4(5) . . ?
F4 C16 F6 105.1(5) . . ?
F5 C16 F6 105.3(5) . . ?
F4 C16 C17 113.6(6) . . ?
F5 C16 C17 112.7(6) . . ?
F6 C16 C17 113.0(5) . . ?
C22 C17 C18 121.1(6) . . ?
C22 C17 C16 119.5(6) . . ?
C18 C17 C16 119.4(6) . . ?
C19 C18 C17 117.7(6) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
C18 C19 C20 124.8(6) . . ?
C18 C19 H19 117.6 . . ?
C20 C19 H19 117.6 . . ?
C19 C20 C21 116.9(5) . . ?
C19 C20 C23 128.6(6) . . ?
C21 C20 C23 114.0(5) . . ?
C22 C21 C20 117.9(5) . . ?
C22 C21 Ir1 126.5(5) . . ?
C20 C21 Ir1 115.6(4) . . ?
C17 C22 C21 120.9(6) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
N3 C23 C24 118.5(6) . . ?
N3 C23 C20 112.3(5) . . ?
C24 C23 C20 129.2(6) . . ?
C29 C24 C25 115.5(6) . . ?
C29 C24 C23 116.5(6) . . ?
C25 C24 C23 128.0(6) . . ?
C26 C25 C24 122.6(6) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C25 C26 C27 121.3(7) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 119.4(7) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.9(6) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
N4 C29 C24 122.2(6) . . ?
N4 C29 C28 117.8(6) . . ?
C24 C29 C28 120.0(6) . . ?
N4 C30 N3 126.2(6) . . ?
N4 C30 H30 116.9 . . ?
N3 C30 H30 116.9 . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 C37 115.8(7) . . ?
O1 C32 C33 124.3(6) . . ?
C37 C32 C33 119.9(7) . . ?
C32 C33 C34 119.8(6) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 118.5(6) . . ?
C34 C35 P1 119.0(5) . . ?
C36 C35 P1 121.7(5) . . ?
C37 C36 C35 120.4(7) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C32 C37 C36 120.5(7) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
O2 C38 H38A 109.5 . . ?
O2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 122.1(8) . . ?
C44 C39 O2 122.9(8) . . ?
C40 C39 O2 115.0(8) . . ?
C41 C40 C39 120.3(9) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 120.5(8) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 119.2(7) . . ?
C43 C42 P1 121.3(6) . . ?
C41 C42 P1 119.2(6) . . ?
C42 C43 C44 119.5(8) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C39 C44 C43 118.5(8) . . ?
C39 C44 H44 120.8 . . ?
C43 C44 H44 120.8 . . ?
C21 Ir1 C6 94.8(2) . . ?
C21 Ir1 N3 78.6(2) . . ?
C6 Ir1 N3 95.9(2) . . ?
C21 Ir1 N2 96.4(2) . . ?
C6 Ir1 N2 79.2(2) . . ?
N3 Ir1 N2 172.8(2) . . ?
C21 Ir1 S2 170.31(18) . . ?
C6 Ir1 S2 93.08(18) . . ?
N3 Ir1 S2 95.02(15) . . ?
N2 Ir1 S2 90.55(14) . . ?
C21 Ir1 S1 93.24(17) . . ?
C6 Ir1 S1 170.56(18) . . ?
N3 Ir1 S1 90.41(14) . . ?
N2 Ir1 S1 95.04(14) . . ?
S2 Ir1 S1 79.38(5) . . ?
C15 N1 C14 116.8(6) . . ?
C15 N2 C8 118.5(5) . . ?
C15 N2 Ir1 124.6(4) . . ?
C8 N2 Ir1 117.0(4) . . ?
C23 N3 C30 119.0(5) . . ?
C23 N3 Ir1 118.7(4) . . ?
C30 N3 Ir1 122.3(4) . . ?
C30 N4 C29 116.6(6) . . ?
C32 O1 C31 118.8(6) . . ?
C39 O2 C38 118.1(7) . . ?
C35 P1 C42 105.6(3) . . ?
C35 P1 S2 109.8(2) . . ?
C42 P1 S2 111.1(3) . . ?
C35 P1 S1 113.4(2) . . ?
C42 P1 S1 111.4(2) . . ?
S2 P1 S1 105.75(10) . . ?
P1 S1 Ir1 87.03(7) . . ?
P1 S2 Ir1 87.82(7) . . ?

_refine_diff_density_max         1.277
_refine_diff_density_min         -2.568
_refine_diff_density_rms         0.134

