# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_Ir(ppy)2(PhenSPh)
_database_code_depnum_ccdc_archive 'CCDC 2206296'
loop_
_audit_author_name
_audit_author_address
'Snehadrinarayan Khatua'
;North Eastern Hill University
India
;
_audit_update_record             
;
2022-09-09 deposited with the CCDC.	2024-01-12 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            'C46 H32 F6 Ir N4 P S2'
_chemical_formula_weight         1042.04

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'
F F 0.0171 0.0103 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, 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                   24.115(5)
_cell_length_b                   20.342(5)
_cell_length_c                   17.437(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.492(12)
_cell_angle_gamma                90
_cell_volume                     8318(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4387
_cell_measurement_theta_min      1.638
_cell_measurement_theta_max      28.228

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             4112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.415
_shelx_estimated_absorpt_T_min   0.611
_shelx_estimated_absorpt_T_max   0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\^A?S DIAMOND microfocus Mo tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Photon III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109257
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.325
_diffrn_reflns_theta_max         28.451
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10437
_reflns_number_gt                8010
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Altomare, et. al. 1993)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0652P)²+1.4605P] 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         10437
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.003
_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 0.31877(19) -0.0238(2) 0.6300(3) 0.0428(10) Uani 1 1 d . . . . .
H1 H 0.297776 -0.031056 0.667623 0.051 Uiso 1 1 calc R U . . .
C2 C 0.33571(19) -0.0778(2) 0.5929(3) 0.0458(10) Uani 1 1 d . . . . .
H2 H 0.324993 -0.119800 0.604964 0.055 Uiso 1 1 calc R U . . .
C3 C 0.36842(18) -0.0700(2) 0.5381(2) 0.0393(9) Uani 1 1 d . . . . .
C4 C 0.38306(18) -0.0046(2) 0.5211(2) 0.0374(9) Uani 1 1 d . . . . .
C5 C 0.4176(2) 0.0116(2) 0.4672(3) 0.0470(11) Uani 1 1 d . . . . .
H5 H 0.432060 -0.022222 0.441691 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4297(2) 0.0744(2) 0.4524(3) 0.0498(12) Uani 1 1 d . . . . .
H6 H 0.453095 0.082756 0.417933 0.060 Uiso 1 1 calc R U . . .
C7 C 0.40779(19) 0.12822(19) 0.4881(3) 0.0382(9) Uani 1 1 d . . . . .
C8 C 0.41762(18) 0.1959(2) 0.4736(2) 0.0396(9) Uani 1 1 d . . . . .
C9 C 0.39376(18) 0.2430(2) 0.5131(2) 0.0418(10) Uani 1 1 d . . . . .
H9 H 0.400247 0.287395 0.505638 0.050 Uiso 1 1 calc R U . . .
C10 C 0.36041(18) 0.2243(2) 0.5633(2) 0.0408(10) Uani 1 1 d . . . . .
H10 H 0.344756 0.257142 0.588781 0.049 Uiso 1 1 calc R U . . .
C11 C 0.36237(16) 0.0473(2) 0.5595(2) 0.0331(8) Uani 1 1 d . . . . .
C12 C 0.37344(17) 0.1139(2) 0.5423(2) 0.0336(8) Uani 1 1 d . . . . .
C13 C 0.3644(2) -0.2065(2) 0.5176(3) 0.0539(12) Uani 1 1 d . . . . .
C14 C 0.3833(3) -0.2315(3) 0.5918(4) 0.0794(18) Uani 1 1 d . . . . .
H14 H 0.409666 -0.208827 0.630210 0.095 Uiso 1 1 calc R U . . .
C15 C 0.3615(4) -0.2927(4) 0.6081(6) 0.112(3) Uani 1 1 d . . . . .
H15 H 0.373018 -0.310163 0.658577 0.134 Uiso 1 1 calc R U . . .
C16 C 0.3241(5) -0.3271(4) 0.5519(7) 0.129(4) Uani 1 1 d . . . . .
H16 H 0.310468 -0.367624 0.564010 0.154 Uiso 1 1 calc R U . . .
C17 C 0.3067(4) -0.3018(4) 0.4776(6) 0.124(3) Uani 1 1 d . . . . .
H17 H 0.281698 -0.325357 0.438620 0.149 Uiso 1 1 calc R U . . .
C18 C 0.3268(3) -0.2405(3) 0.4606(4) 0.0800(18) Uani 1 1 d . . . . .
H18 H 0.314484 -0.222734 0.410330 0.096 Uiso 1 1 calc R U . . .
C19 C 0.4758(2) 0.2975(2) 0.4160(3) 0.0490(11) Uani 1 1 d . . . . .
C20 C 0.4623(3) 0.3364(3) 0.3499(3) 0.0658(15) Uani 1 1 d . . . . .
H20 H 0.439846 0.319935 0.303155 0.079 Uiso 1 1 calc R U . . .
C21 C 0.4826(3) 0.4009(3) 0.3534(5) 0.083(2) Uani 1 1 d . . . . .
H21 H 0.474975 0.426769 0.308137 0.099 Uiso 1 1 calc R U . . .
C22 C 0.5132(3) 0.4260(3) 0.4216(5) 0.094(2) Uani 1 1 d . . . . .
H22 H 0.526126 0.469203 0.423366 0.113 Uiso 1 1 calc R U . . .
C23 C 0.5252(4) 0.3883(4) 0.4884(5) 0.098(2) Uani 1 1 d . . . . .
H23 H 0.544905 0.406093 0.536094 0.117 Uiso 1 1 calc R U . . .
C24 C 0.5077(3) 0.3237(3) 0.4841(4) 0.0776(18) Uani 1 1 d . . . . .
H24 H 0.517988 0.297355 0.528731 0.093 Uiso 1 1 calc R U . . .
C25 C 0.2177(2) 0.12268(19) 0.4967(3) 0.0429(10) Uani 1 1 d . . . . .
H25 H 0.246366 0.144549 0.479225 0.052 Uiso 1 1 calc R U . . .
C26 C 0.1684(2) 0.1067(2) 0.4431(3) 0.0512(12) Uani 1 1 d . . . . .
H26 H 0.164002 0.117027 0.390051 0.061 Uiso 1 1 calc R U . . .
C27 C 0.1256(2) 0.0754(3) 0.4679(3) 0.0596(14) Uani 1 1 d . . . . .
H27 H 0.091634 0.064900 0.432332 0.072 Uiso 1 1 calc R U . . .
C28 C 0.1337(2) 0.0597(3) 0.5466(3) 0.0573(13) Uani 1 1 d . . . . .
H28 H 0.105038 0.038211 0.564363 0.069 Uiso 1 1 calc R U . . .
C29 C 0.18468(18) 0.0757(2) 0.5998(3) 0.0425(10) Uani 1 1 d . . . . .
C30 C 0.19946(18) 0.0622(2) 0.6847(2) 0.0414(9) Uani 1 1 d . . . . .
C31 C 0.1623(2) 0.0285(2) 0.7229(3) 0.0560(12) Uani 1 1 d . . . . .
H31 H 0.126783 0.014088 0.694572 0.067 Uiso 1 1 calc R U . . .
C32 C 0.1794(2) 0.0173(3) 0.8023(3) 0.0635(14) Uani 1 1 d . . . . .
H32 H 0.154617 -0.002875 0.828684 0.076 Uiso 1 1 calc R U . . .
C33 C 0.2329(2) 0.0357(3) 0.8434(3) 0.0570(13) Uani 1 1 d . . . . .
H33 H 0.244782 0.025944 0.896841 0.068 Uiso 1 1 calc R U . . .
C34 C 0.2698(2) 0.0690(2) 0.8055(2) 0.0460(10) Uani 1 1 d . . . . .
H34 H 0.305502 0.082155 0.834327 0.055 Uiso 1 1 calc R U . . .
C35 C 0.25348(18) 0.0827(2) 0.7250(2) 0.0369(9) Uani 1 1 d . . . . .
C36 C 0.41424(19) 0.1082(2) 0.7720(3) 0.0433(10) Uani 1 1 d . . . . .
H36 H 0.410896 0.064414 0.756358 0.052 Uiso 1 1 calc R U . . .
C37 C 0.4636(2) 0.1288(3) 0.8219(3) 0.0551(13) Uani 1 1 d . . . . .
H37 H 0.493225 0.099579 0.840857 0.066 Uiso 1 1 calc R U . . .
C38 C 0.4682(2) 0.1941(3) 0.8435(3) 0.0588(13) Uani 1 1 d . . . . .
H38 H 0.501937 0.209564 0.875875 0.071 Uiso 1 1 calc R U . . .
C39 C 0.4239(2) 0.2360(3) 0.8180(3) 0.0539(12) Uani 1 1 d . . . . .
H39 H 0.427118 0.279897 0.833476 0.065 Uiso 1 1 calc R U . . .
C40 C 0.37351(18) 0.2132(2) 0.7685(2) 0.0383(9) Uani 1 1 d . . . . .
C41 C 0.32113(19) 0.2513(2) 0.7395(2) 0.0409(9) Uani 1 1 d . . . . .
C42 C 0.3138(2) 0.3165(2) 0.7612(3) 0.0530(12) Uani 1 1 d . . . . .
H42 H 0.343724 0.339121 0.793830 0.064 Uiso 1 1 calc R U . . .
C43 C 0.2614(3) 0.3470(3) 0.7336(3) 0.0633(15) Uani 1 1 d . . . . .
H43 H 0.256439 0.390435 0.747148 0.076 Uiso 1 1 calc R U . . .
C44 C 0.2172(2) 0.3134(3) 0.6865(3) 0.0614(13) Uani 1 1 d . . . . .
H44 H 0.181905 0.333690 0.669204 0.074 Uiso 1 1 calc R U . . .
C45 C 0.2247(2) 0.2484(2) 0.6642(3) 0.0496(11) Uani 1 1 d . . . . .
H45 H 0.194237 0.226422 0.631860 0.060 Uiso 1 1 calc R U . . .
C46 C 0.27647(18) 0.2158(2) 0.6890(2) 0.0386(9) Uani 1 1 d . . . . .
N1 N 0.33078(15) 0.03770(17) 0.61481(19) 0.0368(7) Uani 1 1 d . . . . .
N2 N 0.34910(13) 0.16218(16) 0.57792(18) 0.0344(7) Uani 1 1 d . . . . .
N3 N 0.22619(15) 0.10774(17) 0.5740(2) 0.0369(7) Uani 1 1 d . . . . .
N4 N 0.36996(14) 0.14965(18) 0.74449(19) 0.0361(7) Uani 1 1 d . . . . .
F1 F 0.5213(2) -0.0096(3) 0.8113(3) 0.149(2) Uani 1 1 d . . . . .
F2 F 0.4795(2) -0.1134(3) 0.6817(4) 0.174(3) Uani 1 1 d . . . . .
F3 F 0.56119(14) -0.0664(2) 0.7331(2) 0.1055(14) Uani 1 1 d . . . . .
F4 F 0.46070(18) 0.4599(2) 0.7043(2) 0.1058(14) Uani 1 1 d . . . . .
F5 F 0.4656(3) 0.4056(3) 0.8152(3) 0.147(2) Uani 1 1 d . . . . .
F6 F 0.4623(3) 0.3489(3) 0.7025(3) 0.143(2) Uani 1 1 d . . . . .
P1 P 0.500000 -0.06658(11) 0.750000 0.0542(5) Uani 1 2 d S T P . .
P2 P 0.500000 0.40345(10) 0.750000 0.0543(5) Uani 1 2 d S T P . .
S1 S 0.39390(6) -0.13327(5) 0.48794(8) 0.0532(3) Uani 1 1 d . . . . .
S2 S 0.45881(7) 0.21210(7) 0.40576(9) 0.0664(4) Uani 1 1 d . . . . .
Ir1 Ir 0.29963(2) 0.12666(2) 0.65724(2) 0.03241(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.324(5) . ?
C1 C2 1.385(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.383(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.425(6) . ?
C3 S1 1.746(4) . ?
C4 C11 1.402(5) . ?
C4 C5 1.432(6) . ?
C5 C6 1.351(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.421(6) . ?
C6 H6 0.9300 . ?
C7 C12 1.424(6) . ?
C7 C8 1.430(6) . ?
C8 C9 1.382(6) . ?
C8 S2 1.744(4) . ?
C9 C10 1.375(6) . ?
C9 H9 0.9300 . ?
C10 N2 1.329(5) . ?
C10 H10 0.9300 . ?
C11 N1 1.376(5) . ?
C11 C12 1.425(6) . ?
C12 N2 1.366(5) . ?
C13 C14 1.366(8) . ?
C13 C18 1.368(7) . ?
C13 S1 1.778(5) . ?
C14 C15 1.406(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.360(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.365(7) . ?
C19 C20 1.373(7) . ?
C19 S2 1.783(5) . ?
C20 C21 1.398(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.344(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N3 1.350(6) . ?
C25 C26 1.371(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.364(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.395(6) . ?
C28 H28 0.9300 . ?
C29 N3 1.357(5) . ?
C29 C30 1.466(6) . ?
C30 C35 1.392(6) . ?
C30 C31 1.413(6) . ?
C31 C32 1.368(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.374(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.399(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.394(6) . ?
C34 H34 0.9300 . ?
C35 Ir1 2.013(4) . ?
C36 N4 1.357(6) . ?
C36 C37 1.366(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.377(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.359(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.396(6) . ?
C39 H39 0.9300 . ?
C40 N4 1.355(5) . ?
C40 C41 1.468(6) . ?
C41 C42 1.401(6) . ?
C41 C46 1.419(6) . ?
C42 C43 1.388(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.369(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.401(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.390(6) . ?
C45 H45 0.9300 . ?
C46 Ir1 2.013(4) . ?
N1 Ir1 2.155(3) . ?
N2 Ir1 2.151(3) . ?
N3 Ir1 2.048(3) . ?
N4 Ir1 2.051(3) . ?
F1 P1 1.579(5) . ?
F2 P1 1.516(4) . ?
F3 P1 1.571(3) . ?
F4 P2 1.582(4) . ?
F5 P2 1.556(4) . ?
F6 P2 1.547(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.7(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 117.4(4) . . ?
C2 C3 S1 125.8(4) . . ?
C4 C3 S1 116.8(3) . . ?
C11 C4 C3 118.1(4) . . ?
C11 C4 C5 117.8(4) . . ?
C3 C4 C5 124.1(4) . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 121.7(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C12 C7 C6 117.8(4) . . ?
C12 C7 C8 117.5(4) . . ?
C6 C7 C8 124.7(4) . . ?
C9 C8 C7 118.3(4) . . ?
C9 C8 S2 125.2(3) . . ?
C7 C8 S2 116.5(3) . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N2 C10 C9 124.2(4) . . ?
N2 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
N1 C11 C4 123.0(4) . . ?
N1 C11 C12 116.4(3) . . ?
C4 C11 C12 120.7(4) . . ?
N2 C12 C7 122.2(4) . . ?
N2 C12 C11 117.8(3) . . ?
C7 C12 C11 120.0(3) . . ?
C14 C13 C18 121.2(6) . . ?
C14 C13 S1 121.3(5) . . ?
C18 C13 S1 117.1(5) . . ?
C13 C14 C15 117.5(7) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
C16 C15 C14 121.8(8) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 119.6(8) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 119.6(8) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 120.1(7) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C24 C19 C20 118.6(5) . . ?
C24 C19 S2 122.5(4) . . ?
C20 C19 S2 118.3(4) . . ?
C19 C20 C21 119.6(6) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.6(6) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.2(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 119.2(7) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C19 C24 C23 121.6(6) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
N3 C25 C26 122.1(5) . . ?
N3 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C27 C26 C25 119.7(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 118.8(4) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C27 C28 C29 120.4(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
N3 C29 C28 119.7(4) . . ?
N3 C29 C30 113.7(4) . . ?
C28 C29 C30 126.7(4) . . ?
C35 C30 C31 122.0(4) . . ?
C35 C30 C29 115.6(4) . . ?
C31 C30 C29 122.4(4) . . ?
C32 C31 C30 118.8(5) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 120.5(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 120.7(5) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C30 C35 C34 117.3(4) . . ?
C30 C35 Ir1 114.7(3) . . ?
C34 C35 Ir1 128.0(3) . . ?
N4 C36 C37 122.1(5) . . ?
N4 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C38 118.3(5) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C39 C38 C37 120.5(5) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 119.9(5) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
N4 C40 C39 119.5(4) . . ?
N4 C40 C41 114.2(4) . . ?
C39 C40 C41 126.3(4) . . ?
C42 C41 C46 121.6(4) . . ?
C42 C41 C40 124.1(4) . . ?
C46 C41 C40 114.3(4) . . ?
C43 C42 C41 119.4(5) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C42 120.3(5) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.2(5) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 122.0(4) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C45 C46 C41 116.5(4) . . ?
C45 C46 Ir1 129.1(3) . . ?
C41 C46 Ir1 114.2(3) . . ?
C1 N1 C11 117.2(3) . . ?
C1 N1 Ir1 127.9(3) . . ?
C11 N1 Ir1 114.6(3) . . ?
C10 N2 C12 117.9(3) . . ?
C10 N2 Ir1 127.7(3) . . ?
C12 N2 Ir1 114.4(3) . . ?
C25 N3 C29 119.3(4) . . ?
C25 N3 Ir1 124.7(3) . . ?
C29 N3 Ir1 116.0(3) . . ?
C40 N4 C36 119.7(4) . . ?
C40 N4 Ir1 115.4(3) . . ?
C36 N4 Ir1 124.5(3) . . ?
F2 P1 F2 102.1(6) 2_656 . ?
F2 P1 F3 90.0(3) 2_656 . ?
F2 P1 F3 90.1(2) . . ?
F2 P1 F3 90.1(2) 2_656 2_656 ?
F2 P1 F3 90.0(3) . 2_656 ?
F3 P1 F3 179.7(4) . 2_656 ?
F2 P1 F1 171.3(4) 2_656 2_656 ?
F2 P1 F1 86.2(4) . 2_656 ?
F3 P1 F1 92.4(3) . 2_656 ?
F3 P1 F1 87.4(3) 2_656 2_656 ?
F2 P1 F1 86.2(4) 2_656 . ?
F2 P1 F1 171.4(4) . . ?
F3 P1 F1 87.4(3) . . ?
F3 P1 F1 92.4(3) 2_656 . ?
F1 P1 F1 85.6(5) 2_656 . ?
F6 P2 F6 88.3(5) 2_656 . ?
F6 P2 F5 88.7(3) 2_656 . ?
F6 P2 F5 93.7(3) . . ?
F6 P2 F5 93.7(3) 2_656 2_656 ?
F6 P2 F5 88.7(3) . 2_656 ?
F5 P2 F5 176.7(5) . 2_656 ?
F6 P2 F4 92.5(3) 2_656 2_656 ?
F6 P2 F4 177.9(3) . 2_656 ?
F5 P2 F4 88.3(3) . 2_656 ?
F5 P2 F4 89.3(3) 2_656 2_656 ?
F6 P2 F4 177.9(3) 2_656 . ?
F6 P2 F4 92.5(3) . . ?
F5 P2 F4 89.3(3) . . ?
F5 P2 F4 88.3(3) 2_656 . ?
F4 P2 F4 86.8(3) 2_656 . ?
C3 S1 C13 105.1(2) . . ?
C8 S2 C19 105.7(2) . . ?
C35 Ir1 C46 90.69(16) . . ?
C35 Ir1 N3 80.07(15) . . ?
C46 Ir1 N3 96.60(16) . . ?
C35 Ir1 N4 98.09(15) . . ?
C46 Ir1 N4 79.92(16) . . ?
N3 Ir1 N4 176.07(13) . . ?
C35 Ir1 N2 172.98(14) . . ?
C46 Ir1 N2 96.05(15) . . ?
N3 Ir1 N2 97.18(13) . . ?
N4 Ir1 N2 85.04(13) . . ?
C35 Ir1 N1 96.48(14) . . ?
C46 Ir1 N1 172.82(14) . . ?
N3 Ir1 N1 84.94(13) . . ?
N4 Ir1 N1 98.74(14) . . ?
N2 Ir1 N1 76.79(12) . . ?

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
N1 C1 C2 C3 1.9(7) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C1 C2 C3 S1 178.9(3) . . . . ?
C2 C3 C4 C11 -1.5(6) . . . . ?
S1 C3 C4 C11 178.9(3) . . . . ?
C2 C3 C4 C5 178.6(4) . . . . ?
S1 C3 C4 C5 -1.0(6) . . . . ?
C11 C4 C5 C6 -0.7(7) . . . . ?
C3 C4 C5 C6 179.2(4) . . . . ?
C4 C5 C6 C7 -1.5(8) . . . . ?
C5 C6 C7 C12 1.7(7) . . . . ?
C5 C6 C7 C8 -178.2(5) . . . . ?
C12 C7 C8 C9 0.5(6) . . . . ?
C6 C7 C8 C9 -179.6(4) . . . . ?
C12 C7 C8 S2 -178.9(3) . . . . ?
C6 C7 C8 S2 1.0(6) . . . . ?
C7 C8 C9 C10 -1.5(6) . . . . ?
S2 C8 C9 C10 177.8(3) . . . . ?
C8 C9 C10 N2 0.4(7) . . . . ?
C3 C4 C11 N1 2.8(6) . . . . ?
C5 C4 C11 N1 -177.3(4) . . . . ?
C3 C4 C11 C12 -177.2(4) . . . . ?
C5 C4 C11 C12 2.8(6) . . . . ?
C6 C7 C12 N2 -178.1(4) . . . . ?
C8 C7 C12 N2 1.8(6) . . . . ?
C6 C7 C12 C11 0.4(6) . . . . ?
C8 C7 C12 C11 -179.7(4) . . . . ?
N1 C11 C12 N2 -4.0(6) . . . . ?
C4 C11 C12 N2 176.0(4) . . . . ?
N1 C11 C12 C7 177.4(4) . . . . ?
C4 C11 C12 C7 -2.6(6) . . . . ?
C18 C13 C14 C15 -1.7(10) . . . . ?
S1 C13 C14 C15 -174.1(5) . . . . ?
C13 C14 C15 C16 1.7(13) . . . . ?
C14 C15 C16 C17 -0.3(15) . . . . ?
C15 C16 C17 C18 -1.1(15) . . . . ?
C14 C13 C18 C17 0.3(10) . . . . ?
S1 C13 C18 C17 173.0(6) . . . . ?
C16 C17 C18 C13 1.2(13) . . . . ?
C24 C19 C20 C21 1.5(8) . . . . ?
S2 C19 C20 C21 -170.4(4) . . . . ?
C19 C20 C21 C22 -2.8(10) . . . . ?
C20 C21 C22 C23 0.7(11) . . . . ?
C21 C22 C23 C24 2.7(12) . . . . ?
C20 C19 C24 C23 1.8(9) . . . . ?
S2 C19 C24 C23 173.4(5) . . . . ?
C22 C23 C24 C19 -4.0(11) . . . . ?
N3 C25 C26 C27 0.9(7) . . . . ?
C25 C26 C27 C28 -1.1(8) . . . . ?
C26 C27 C28 C29 0.2(8) . . . . ?
C27 C28 C29 N3 0.9(7) . . . . ?
C27 C28 C29 C30 -179.9(5) . . . . ?
N3 C29 C30 C35 -1.4(6) . . . . ?
C28 C29 C30 C35 179.4(4) . . . . ?
N3 C29 C30 C31 -179.1(4) . . . . ?
C28 C29 C30 C31 1.7(7) . . . . ?
C35 C30 C31 C32 1.9(7) . . . . ?
C29 C30 C31 C32 179.5(5) . . . . ?
C30 C31 C32 C33 -3.2(8) . . . . ?
C31 C32 C33 C34 3.1(8) . . . . ?
C32 C33 C34 C35 -1.7(7) . . . . ?
C31 C30 C35 C34 -0.4(6) . . . . ?
C29 C30 C35 C34 -178.2(4) . . . . ?
C31 C30 C35 Ir1 177.8(4) . . . . ?
C29 C30 C35 Ir1 0.1(5) . . . . ?
C33 C34 C35 C30 0.3(6) . . . . ?
C33 C34 C35 Ir1 -177.7(3) . . . . ?
N4 C36 C37 C38 -1.0(7) . . . . ?
C36 C37 C38 C39 2.4(8) . . . . ?
C37 C38 C39 C40 -1.0(8) . . . . ?
C38 C39 C40 N4 -1.9(7) . . . . ?
C38 C39 C40 C41 176.5(4) . . . . ?
N4 C40 C41 C42 175.4(4) . . . . ?
C39 C40 C41 C42 -3.1(7) . . . . ?
N4 C40 C41 C46 -2.2(5) . . . . ?
C39 C40 C41 C46 179.3(4) . . . . ?
C46 C41 C42 C43 0.8(7) . . . . ?
C40 C41 C42 C43 -176.7(4) . . . . ?
C41 C42 C43 C44 0.9(8) . . . . ?
C42 C43 C44 C45 -1.6(8) . . . . ?
C43 C44 C45 C46 0.5(8) . . . . ?
C44 C45 C46 C41 1.2(7) . . . . ?
C44 C45 C46 Ir1 -173.8(4) . . . . ?
C42 C41 C46 C45 -1.8(6) . . . . ?
C40 C41 C46 C45 175.9(4) . . . . ?
C42 C41 C46 Ir1 173.9(3) . . . . ?
C40 C41 C46 Ir1 -8.4(5) . . . . ?
C2 C1 N1 C11 -0.6(6) . . . . ?
C2 C1 N1 Ir1 172.3(3) . . . . ?
C4 C11 N1 C1 -1.7(6) . . . . ?
C12 C11 N1 C1 178.2(4) . . . . ?
C4 C11 N1 Ir1 -175.7(3) . . . . ?
C12 C11 N1 Ir1 4.3(4) . . . . ?
C9 C10 N2 C12 1.8(6) . . . . ?
C9 C10 N2 Ir1 178.3(3) . . . . ?
C7 C12 N2 C10 -2.9(6) . . . . ?
C11 C12 N2 C10 178.5(4) . . . . ?
C7 C12 N2 Ir1 -179.8(3) . . . . ?
C11 C12 N2 Ir1 1.6(5) . . . . ?
C26 C25 N3 C29 0.2(6) . . . . ?
C26 C25 N3 Ir1 177.6(3) . . . . ?
C28 C29 N3 C25 -1.0(6) . . . . ?
C30 C29 N3 C25 179.7(4) . . . . ?
C28 C29 N3 Ir1 -178.7(3) . . . . ?
C30 C29 N3 Ir1 2.0(5) . . . . ?
C39 C40 N4 C36 3.3(6) . . . . ?
C41 C40 N4 C36 -175.3(4) . . . . ?
C39 C40 N4 Ir1 -169.7(3) . . . . ?
C41 C40 N4 Ir1 11.7(4) . . . . ?
C37 C36 N4 C40 -1.9(6) . . . . ?
C37 C36 N4 Ir1 170.5(4) . . . . ?
C2 C3 S1 C13 4.1(5) . . . . ?
C4 C3 S1 C13 -176.3(3) . . . . ?
C14 C13 S1 C3 -71.9(5) . . . . ?
C18 C13 S1 C3 115.3(5) . . . . ?
C9 C8 S2 C19 12.5(5) . . . . ?
C7 C8 S2 C19 -168.1(3) . . . . ?
C24 C19 S2 C8 63.2(5) . . . . ?
C20 C19 S2 C8 -125.3(4) . . . . ?

_refine_diff_density_max         0.728
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.199



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Ir(pq)2(PhenSPh)
_database_code_depnum_ccdc_archive 'CCDC 2206298'
loop_
_audit_author_name
_audit_author_address
'Snehadrinarayan Khatua'
;North Eastern Hill University
India
;
_audit_update_record             
;
2022-09-09 deposited with the CCDC.	2024-01-12 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            'C55 H38 Cl2 F6 Ir N4 P S2'
_chemical_formula_weight         1227.08

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'
F F 0.0171 0.0103 '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'
Ir Ir -1.4442 7.9887 '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'

_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                   11.5156(6)
_cell_length_b                   15.6986(8)
_cell_length_c                   27.5367(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.737(2)
_cell_angle_gamma                90
_cell_volume                     4890.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5997
_cell_measurement_theta_min      1.873
_cell_measurement_theta_max      28.229

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             2432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.024
_shelx_estimated_absorpt_T_min   0.612
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\^A?S DIAMOND microfocus Mo tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Photon III detector'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50197
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.500
_diffrn_reflns_theta_max         28.522
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12252
_reflns_number_gt                8937
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0639P)²] 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         12252
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_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 0.3696(4) 0.0230(3) 0.32870(17) 0.0376(11) Uani 1 1 d . . . . .
H1 H 0.311634 0.017156 0.300462 0.045 Uiso 1 1 calc R U . . .
C2 C 0.4795(4) -0.0125(3) 0.32840(18) 0.0391(12) Uani 1 1 d . . . . .
H2 H 0.492292 -0.043263 0.301011 0.047 Uiso 1 1 calc R U . . .
C3 C 0.5707(4) -0.0026(3) 0.36860(17) 0.0348(11) Uani 1 1 d . . . . .
C4 C 0.5436(4) 0.0400(3) 0.41068(16) 0.0309(10) Uani 1 1 d . . . . .
C5 C 0.6281(4) 0.0552(3) 0.45491(18) 0.0379(11) Uani 1 1 d . . . . .
H5 H 0.705508 0.036585 0.456842 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5975(4) 0.0963(3) 0.49437(18) 0.0387(11) Uani 1 1 d . . . . .
H6 H 0.655095 0.106775 0.522209 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4790(4) 0.1237(3) 0.49381(17) 0.0332(11) Uani 1 1 d . . . . .
C8 C 0.4402(5) 0.1658(3) 0.53321(17) 0.0391(12) Uani 1 1 d . . . . .
C9 C 0.3216(5) 0.1834(3) 0.52893(18) 0.0421(13) Uani 1 1 d . . . . .
H9 H 0.293755 0.208785 0.555040 0.051 Uiso 1 1 calc R U . . .
C10 C 0.2438(5) 0.1633(4) 0.48589(19) 0.0411(12) Uani 1 1 d . . . . .
H10 H 0.163962 0.174931 0.484138 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4278(4) 0.0695(3) 0.40839(15) 0.0275(9) Uani 1 1 d . . . . .
C12 C 0.3938(4) 0.1081(3) 0.45061(16) 0.0296(10) Uani 1 1 d . . . . .
C13 C 0.7033(5) -0.0872(5) 0.3111(2) 0.0554(16) Uani 1 1 d . . . . .
C14 C 0.7137(6) -0.0376(6) 0.2721(3) 0.089(3) Uani 1 1 d . . . . .
H14 H 0.728982 0.020352 0.276554 0.107 Uiso 1 1 calc R U . . .
C15 C 0.7011(10) -0.0741(10) 0.2239(4) 0.128(5) Uani 1 1 d . . . . .
H15 H 0.705971 -0.041789 0.196087 0.154 Uiso 1 1 calc R U . . .
C16 C 0.6815(10) -0.1594(12) 0.2216(5) 0.145(6) Uani 1 1 d . . . . .
H16 H 0.671854 -0.184292 0.190483 0.174 Uiso 1 1 calc R U . . .
C17 C 0.6747(8) -0.2116(8) 0.2598(5) 0.124(4) Uani 1 1 d . . . . .
H17 H 0.663477 -0.269992 0.255519 0.149 Uiso 1 1 calc R U . . .
C18 C 0.6852(6) -0.1733(6) 0.3060(3) 0.080(2) Uani 1 1 d . . . . .
H18 H 0.680044 -0.206352 0.333532 0.096 Uiso 1 1 calc R U . . .
C19 C 0.6253(5) 0.2713(3) 0.56490(19) 0.0456(13) Uani 1 1 d . . . . .
C20 C 0.7420(6) 0.2775(4) 0.5851(3) 0.076(2) Uani 1 1 d . . . . .
H20 H 0.774907 0.240669 0.610425 0.092 Uiso 1 1 calc R U . . .
C21 C 0.8121(8) 0.3381(6) 0.5682(4) 0.101(3) Uani 1 1 d . . . . .
H21 H 0.891309 0.342952 0.582949 0.121 Uiso 1 1 calc R U . . .
C22 C 0.7663(11) 0.3903(5) 0.5306(4) 0.095(3) Uani 1 1 d . . . . .
H22 H 0.814670 0.429257 0.518498 0.114 Uiso 1 1 calc R U . . .
C23 C 0.6524(11) 0.3860(5) 0.5109(3) 0.101(3) Uani 1 1 d . . . . .
H23 H 0.621497 0.422551 0.485084 0.122 Uiso 1 1 calc R U . . .
C24 C 0.5780(7) 0.3276(5) 0.5281(3) 0.081(2) Uani 1 1 d . . . . .
H24 H 0.497586 0.326773 0.514907 0.097 Uiso 1 1 calc R U . . .
C25 C 0.0634(4) 0.0008(3) 0.30450(19) 0.0417(12) Uani 1 1 d . . . . .
C26 C 0.0160(5) -0.0787(4) 0.2868(2) 0.0548(15) Uani 1 1 d . . . . .
H26 H 0.000060 -0.089348 0.253003 0.066 Uiso 1 1 calc R U . . .
C27 C -0.0061(6) -0.1384(4) 0.3181(3) 0.0613(19) Uani 1 1 d . . . . .
H27 H -0.036480 -0.190801 0.306122 0.074 Uiso 1 1 calc R U . . .
C28 C 0.0164(5) -0.1224(3) 0.3691(3) 0.0517(16) Uani 1 1 d . . . . .
C29 C -0.0132(6) -0.1819(4) 0.4031(3) 0.0645(18) Uani 1 1 d . . . . .
H29 H -0.049520 -0.232888 0.391700 0.077 Uiso 1 1 calc R U . . .
C30 C 0.0109(6) -0.1653(4) 0.4523(3) 0.0630(18) Uani 1 1 d . . . . .
H30 H -0.008583 -0.205089 0.474452 0.076 Uiso 1 1 calc R U . . .
C31 C 0.0654(5) -0.0881(4) 0.4699(2) 0.0589(16) Uani 1 1 d . . . . .
H31 H 0.082363 -0.077371 0.503672 0.071 Uiso 1 1 calc R U . . .
C32 C 0.0938(5) -0.0284(4) 0.4373(2) 0.0508(14) Uani 1 1 d . . . . .
H32 H 0.128100 0.022950 0.449245 0.061 Uiso 1 1 calc R U . . .
C33 C 0.0712(4) -0.0447(3) 0.3862(2) 0.0398(12) Uani 1 1 d . . . . .
C34 C 0.0771(5) 0.0714(4) 0.27235(18) 0.0436(13) Uani 1 1 d . . . . .
C35 C 0.0405(6) 0.0711(5) 0.2214(2) 0.0676(19) Uani 1 1 d . . . . .
H35 H 0.008110 0.021848 0.205556 0.081 Uiso 1 1 calc R U . . .
C36 C 0.0516(7) 0.1424(5) 0.1943(2) 0.075(2) Uani 1 1 d . . . . .
H36 H 0.026412 0.141646 0.160176 0.090 Uiso 1 1 calc R U . . .
C37 C 0.0998(6) 0.2149(4) 0.2171(2) 0.0646(18) Uani 1 1 d . . . . .
H37 H 0.108769 0.262898 0.198380 0.078 Uiso 1 1 calc R U . . .
C38 C 0.1354(5) 0.2174(4) 0.2682(2) 0.0505(14) Uani 1 1 d . . . . .
H38 H 0.166159 0.267537 0.283426 0.061 Uiso 1 1 calc R U . . .
C39 C 0.1256(4) 0.1458(3) 0.29688(18) 0.0376(12) Uani 1 1 d . . . . .
C40 C 0.1768(5) 0.3072(3) 0.40269(18) 0.0398(12) Uani 1 1 d . . . . .
C41 C 0.2187(6) 0.3863(4) 0.4234(2) 0.0558(16) Uani 1 1 d . . . . .
H41 H 0.172145 0.419208 0.440384 0.067 Uiso 1 1 calc R U . . .
C42 C 0.3263(6) 0.4136(4) 0.4184(2) 0.0587(17) Uani 1 1 d . . . . .
H42 H 0.355576 0.464110 0.433576 0.070 Uiso 1 1 calc R U . . .
C43 C 0.3959(5) 0.3675(3) 0.3906(2) 0.0488(14) Uani 1 1 d . . . . .
C44 C 0.5061(6) 0.3964(4) 0.3813(2) 0.0594(17) Uani 1 1 d . . . . .
H44 H 0.536871 0.447612 0.395120 0.071 Uiso 1 1 calc R U . . .
C45 C 0.5664(6) 0.3518(4) 0.3533(3) 0.0629(18) Uani 1 1 d . . . . .
H45 H 0.639187 0.371536 0.348015 0.075 Uiso 1 1 calc R U . . .
C46 C 0.5205(5) 0.2752(4) 0.3318(2) 0.0604(17) Uani 1 1 d . . . . .
H46 H 0.562225 0.245310 0.311516 0.073 Uiso 1 1 calc R U . . .
C47 C 0.4157(5) 0.2437(3) 0.3402(2) 0.0448(13) Uani 1 1 d . . . . .
H47 H 0.386572 0.192845 0.325464 0.054 Uiso 1 1 calc R U . . .
C48 C 0.3515(4) 0.2877(3) 0.37095(18) 0.0363(11) Uani 1 1 d . . . . .
C49 C 0.0586(4) 0.2736(3) 0.40431(18) 0.0377(11) Uani 1 1 d . . . . .
C50 C -0.0279(5) 0.3192(4) 0.4220(2) 0.0537(15) Uani 1 1 d . . . . .
H50 H -0.011288 0.373144 0.435380 0.064 Uiso 1 1 calc R U . . .
C51 C -0.1385(5) 0.2844(5) 0.4196(2) 0.0577(17) Uani 1 1 d . . . . .
H51 H -0.197083 0.314812 0.431149 0.069 Uiso 1 1 calc R U . . .
C52 C -0.1619(5) 0.2031(4) 0.3998(2) 0.0540(16) Uani 1 1 d . . . . .
H52 H -0.236324 0.179199 0.398422 0.065 Uiso 1 1 calc R U . . .
C53 C -0.0753(5) 0.1576(4) 0.3823(2) 0.0453(13) Uani 1 1 d . . . . .
H53 H -0.092896 0.103772 0.368798 0.054 Uiso 1 1 calc R U . . .
C54 C 0.0377(4) 0.1909(3) 0.38444(17) 0.0346(11) Uani 1 1 d . . . . .
C55 C -0.1166(14) 0.4587(7) 0.6770(4) 0.174(6) Uani 1 1 d . . . . .
H55A H -0.053271 0.473196 0.659673 0.209 Uiso 1 1 calc R U . . .
H55B H -0.183266 0.440133 0.652332 0.209 Uiso 1 1 calc R U . . .
N1 N 0.3422(3) 0.0645(2) 0.36660(13) 0.0290(8) Uani 1 1 d . . . . .
N2 N 0.2778(4) 0.1283(2) 0.44689(15) 0.0321(9) Uani 1 1 d . . . . .
N3 N 0.0966(3) 0.0157(2) 0.35337(14) 0.0337(9) Uani 1 1 d . . . . .
N4 N 0.2444(3) 0.2569(2) 0.37975(14) 0.0328(9) Uani 1 1 d . . . . .
F1 F 0.1004(6) 0.4088(6) 0.6121(3) 0.202(4) Uani 1 1 d . . . . .
F2 F 0.2603(10) 0.3423(6) 0.6117(3) 0.227(4) Uani 1 1 d . . . . .
F3 F 0.2995(7) 0.4231(5) 0.5551(3) 0.195(4) Uani 1 1 d . . . . .
F4 F 0.1364(11) 0.4808(6) 0.5511(4) 0.284(6) Uani 1 1 d . . . . .
F5 F 0.1391(7) 0.3487(4) 0.5473(3) 0.164(3) Uani 1 1 d . . . . .
F6 F 0.2592(8) 0.4807(6) 0.6204(4) 0.233(5) Uani 1 1 d . . . . .
P1 P 0.19994(17) 0.41581(11) 0.58429(8) 0.0658(5) Uani 1 1 d . . . . .
S1 S 0.71422(12) -0.04094(11) 0.37068(5) 0.0506(4) Uani 1 1 d . . . . .
S2 S 0.53822(14) 0.19390(10) 0.58819(5) 0.0529(4) Uani 1 1 d . . . . .
Ir1 Ir 0.18128(2) 0.13250(2) 0.36982(2) 0.02916(7) Uani 1 1 d . . . . .
Cl1 Cl -0.0713(5) 0.37488(18) 0.71453(13) 0.1619(16) Uani 1 1 d . . . . .
Cl2 Cl -0.1559(3) 0.54640(18) 0.70288(9) 0.1424(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.318(6) . ?
C1 C2 1.385(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.421(6) . ?
C3 S1 1.751(5) . ?
C4 C11 1.402(6) . ?
C4 C5 1.430(6) . ?
C5 C6 1.366(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.428(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.412(7) . ?
C7 C12 1.415(6) . ?
C8 C9 1.377(7) . ?
C8 S2 1.767(5) . ?
C9 C10 1.382(7) . ?
C9 H9 0.9300 . ?
C10 N2 1.329(6) . ?
C10 H10 0.9300 . ?
C11 N1 1.372(5) . ?
C11 C12 1.429(6) . ?
C12 N2 1.358(6) . ?
C13 C14 1.352(9) . ?
C13 C18 1.371(11) . ?
C13 S1 1.776(6) . ?
C14 C15 1.427(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.356(18) . ?
C15 H15 0.9300 . ?
C16 C17 1.347(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.359(8) . ?
C19 C24 1.378(8) . ?
C19 S2 1.770(6) . ?
C20 C21 1.383(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.349(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.324(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.397(11) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N3 1.349(6) . ?
C25 C26 1.411(7) . ?
C25 C34 1.446(7) . ?
C26 C27 1.329(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.403(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.408(9) . ?
C28 C33 1.413(7) . ?
C29 C30 1.356(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.409(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.408(8) . ?
C32 H32 0.9300 . ?
C33 N3 1.377(6) . ?
C34 C35 1.389(8) . ?
C34 C39 1.411(7) . ?
C35 C36 1.364(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.367(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.391(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.389(7) . ?
C38 H38 0.9300 . ?
C39 Ir1 2.002(5) . ?
C40 N4 1.346(6) . ?
C40 C41 1.415(7) . ?
C40 C49 1.467(7) . ?
C41 C42 1.343(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.407(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.415(8) . ?
C43 C48 1.421(7) . ?
C44 C45 1.330(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.400(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.362(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.405(7) . ?
C47 H47 0.9300 . ?
C48 N4 1.388(6) . ?
C49 C50 1.386(7) . ?
C49 C54 1.413(7) . ?
C50 C51 1.376(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.394(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.385(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.393(7) . ?
C53 H53 0.9300 . ?
C54 Ir1 1.996(5) . ?
C55 Cl2 1.652(11) . ?
C55 Cl1 1.694(10) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
N1 Ir1 2.154(4) . ?
N2 Ir1 2.206(4) . ?
N3 Ir1 2.087(4) . ?
N4 Ir1 2.084(4) . ?
F1 P1 1.497(6) . ?
F2 P1 1.478(7) . ?
F3 P1 1.522(6) . ?
F4 P1 1.471(8) . ?
F5 P1 1.540(6) . ?
F6 P1 1.496(6) . ?

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
N1 C1 C2 123.9(4) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 120.5(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 117.2(4) . . ?
C2 C3 S1 123.9(4) . . ?
C4 C3 S1 118.9(3) . . ?
C11 C4 C3 118.0(4) . . ?
C11 C4 C5 118.3(4) . . ?
C3 C4 C5 123.7(4) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C12 117.3(5) . . ?
C8 C7 C6 124.8(4) . . ?
C12 C7 C6 117.9(4) . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 S2 119.3(4) . . ?
C7 C8 S2 122.2(4) . . ?
C8 C9 C10 120.1(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 123.1(5) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N1 C11 C4 123.3(4) . . ?
N1 C11 C12 116.3(4) . . ?
C4 C11 C12 120.4(4) . . ?
N2 C12 C7 122.8(4) . . ?
N2 C12 C11 116.9(4) . . ?
C7 C12 C11 120.3(4) . . ?
C14 C13 C18 121.4(7) . . ?
C14 C13 S1 119.8(6) . . ?
C18 C13 S1 118.8(5) . . ?
C13 C14 C15 119.9(10) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 115.3(12) . . ?
C16 C15 H15 122.3 . . ?
C14 C15 H15 122.3 . . ?
C17 C16 C15 126.7(13) . . ?
C17 C16 H16 116.7 . . ?
C15 C16 H16 116.7 . . ?
C16 C17 C18 116.3(12) . . ?
C16 C17 H17 121.9 . . ?
C18 C17 H17 121.9 . . ?
C13 C18 C17 120.4(9) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C24 118.7(6) . . ?
C20 C19 S2 118.9(5) . . ?
C24 C19 S2 122.3(5) . . ?
C19 C20 C21 120.4(8) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.5(9) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.0(9) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.1(9) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 119.2(8) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N3 C25 C26 121.1(5) . . ?
N3 C25 C34 115.8(4) . . ?
C26 C25 C34 123.1(5) . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.1(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 121.6(6) . . ?
C27 C28 C33 118.3(6) . . ?
C29 C28 C33 120.0(6) . . ?
C30 C29 C28 120.4(6) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.3(6) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.4(6) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.4(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
N3 C33 C32 120.6(4) . . ?
N3 C33 C28 120.8(5) . . ?
C32 C33 C28 118.5(5) . . ?
C35 C34 C39 120.4(5) . . ?
C35 C34 C25 124.7(5) . . ?
C39 C34 C25 114.9(4) . . ?
C36 C35 C34 120.5(6) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.2(6) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 120.4(6) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 120.8(6) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C34 117.7(5) . . ?
C38 C39 Ir1 127.5(4) . . ?
C34 C39 Ir1 114.7(4) . . ?
N4 C40 C41 121.4(5) . . ?
N4 C40 C49 115.2(4) . . ?
C41 C40 C49 123.5(5) . . ?
C42 C41 C40 119.4(6) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 121.5(5) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C44 123.6(6) . . ?
C42 C43 C48 117.4(5) . . ?
C44 C43 C48 119.1(6) . . ?
C45 C44 C43 121.2(6) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 120.0(6) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 121.1(6) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C46 C47 C48 120.4(6) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
N4 C48 C47 121.3(4) . . ?
N4 C48 C43 120.6(5) . . ?
C47 C48 C43 118.0(5) . . ?
C50 C49 C54 121.9(5) . . ?
C50 C49 C40 123.9(5) . . ?
C54 C49 C40 114.2(4) . . ?
C51 C50 C49 119.9(6) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 119.5(5) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C53 C52 C51 120.6(6) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 121.3(6) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C53 C54 C49 116.9(5) . . ?
C53 C54 Ir1 128.4(4) . . ?
C49 C54 Ir1 114.4(4) . . ?
Cl2 C55 Cl1 117.5(7) . . ?
Cl2 C55 H55A 107.9 . . ?
Cl1 C55 H55A 107.9 . . ?
Cl2 C55 H55B 107.9 . . ?
Cl1 C55 H55B 107.9 . . ?
H55A C55 H55B 107.2 . . ?
C1 N1 C11 116.8(4) . . ?
C1 N1 Ir1 127.8(3) . . ?
C11 N1 Ir1 115.3(3) . . ?
C10 N2 C12 118.0(4) . . ?
C10 N2 Ir1 126.4(3) . . ?
C12 N2 Ir1 113.1(3) . . ?
C25 N3 C33 118.6(4) . . ?
C25 N3 Ir1 113.8(3) . . ?
C33 N3 Ir1 127.6(3) . . ?
C40 N4 C48 119.3(4) . . ?
C40 N4 Ir1 113.1(3) . . ?
C48 N4 Ir1 127.1(3) . . ?
F4 P1 F2 172.0(7) . . ?
F4 P1 F6 93.0(7) . . ?
F2 P1 F6 94.6(7) . . ?
F4 P1 F1 91.7(6) . . ?
F2 P1 F1 90.8(6) . . ?
F6 P1 F1 90.5(4) . . ?
F4 P1 F3 87.5(6) . . ?
F2 P1 F3 90.0(6) . . ?
F6 P1 F3 90.2(4) . . ?
F1 P1 F3 179.0(5) . . ?
F4 P1 F5 87.2(6) . . ?
F2 P1 F5 85.2(5) . . ?
F6 P1 F5 179.8(7) . . ?
F1 P1 F5 89.4(4) . . ?
F3 P1 F5 89.9(4) . . ?
C3 S1 C13 101.9(2) . . ?
C8 S2 C19 100.1(2) . . ?
C54 Ir1 C39 91.8(2) . . ?
C54 Ir1 N4 79.91(18) . . ?
C39 Ir1 N4 94.16(18) . . ?
C54 Ir1 N3 94.36(18) . . ?
C39 Ir1 N3 79.90(19) . . ?
N4 Ir1 N3 171.68(14) . . ?
C54 Ir1 N1 170.71(16) . . ?
C39 Ir1 N1 97.32(17) . . ?
N4 Ir1 N1 100.85(15) . . ?
N3 Ir1 N1 85.78(14) . . ?
C54 Ir1 N2 96.18(17) . . ?
C39 Ir1 N2 167.99(18) . . ?
N4 Ir1 N2 78.52(14) . . ?
N3 Ir1 N2 108.28(14) . . ?
N1 Ir1 N2 75.02(14) . . ?

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
N1 C1 C2 C3 -2.9(8) . . . . ?
C1 C2 C3 C4 4.2(7) . . . . ?
C1 C2 C3 S1 -177.1(4) . . . . ?
C2 C3 C4 C11 -0.6(7) . . . . ?
S1 C3 C4 C11 -179.4(3) . . . . ?
C2 C3 C4 C5 -180.0(5) . . . . ?
S1 C3 C4 C5 1.3(7) . . . . ?
C11 C4 C5 C6 0.8(7) . . . . ?
C3 C4 C5 C6 -179.9(5) . . . . ?
C4 C5 C6 C7 2.0(8) . . . . ?
C5 C6 C7 C8 179.4(5) . . . . ?
C5 C6 C7 C12 -1.1(7) . . . . ?
C12 C7 C8 C9 4.9(7) . . . . ?
C6 C7 C8 C9 -175.6(5) . . . . ?
C12 C7 C8 S2 -176.9(4) . . . . ?
C6 C7 C8 S2 2.6(7) . . . . ?
C7 C8 C9 C10 -2.9(8) . . . . ?
S2 C8 C9 C10 178.8(4) . . . . ?
C8 C9 C10 N2 -1.1(8) . . . . ?
C3 C4 C11 N1 -4.7(7) . . . . ?
C5 C4 C11 N1 174.7(4) . . . . ?
C3 C4 C11 C12 176.2(4) . . . . ?
C5 C4 C11 C12 -4.4(7) . . . . ?
C8 C7 C12 N2 -3.2(7) . . . . ?
C6 C7 C12 N2 177.2(4) . . . . ?
C8 C7 C12 C11 176.9(4) . . . . ?
C6 C7 C12 C11 -2.6(7) . . . . ?
N1 C11 C12 N2 6.4(6) . . . . ?
C4 C11 C12 N2 -174.4(4) . . . . ?
N1 C11 C12 C7 -173.7(4) . . . . ?
C4 C11 C12 C7 5.4(7) . . . . ?
C18 C13 C14 C15 2.5(11) . . . . ?
S1 C13 C14 C15 -178.0(6) . . . . ?
C13 C14 C15 C16 -1.4(15) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 C18 2.1(19) . . . . ?
C14 C13 C18 C17 -1.4(10) . . . . ?
S1 C13 C18 C17 179.1(6) . . . . ?
C16 C17 C18 C13 -0.9(13) . . . . ?
C24 C19 C20 C21 -1.3(11) . . . . ?
S2 C19 C20 C21 -179.0(6) . . . . ?
C19 C20 C21 C22 -1.9(13) . . . . ?
C20 C21 C22 C23 2.8(14) . . . . ?
C21 C22 C23 C24 -0.5(15) . . . . ?
C20 C19 C24 C23 3.5(11) . . . . ?
S2 C19 C24 C23 -178.8(6) . . . . ?
C22 C23 C24 C19 -2.7(14) . . . . ?
N3 C25 C26 C27 5.6(9) . . . . ?
C34 C25 C26 C27 -172.9(6) . . . . ?
C25 C26 C27 C28 0.7(10) . . . . ?
C26 C27 C28 C29 175.7(6) . . . . ?
C26 C27 C28 C33 -4.9(9) . . . . ?
C27 C28 C29 C30 179.2(6) . . . . ?
C33 C28 C29 C30 -0.3(9) . . . . ?
C28 C29 C30 C31 0.3(10) . . . . ?
C29 C30 C31 C32 0.6(10) . . . . ?
C30 C31 C32 C33 -1.5(9) . . . . ?
C31 C32 C33 N3 178.3(5) . . . . ?
C31 C32 C33 C28 1.5(8) . . . . ?
C27 C28 C33 N3 3.2(8) . . . . ?
C29 C28 C33 N3 -177.4(5) . . . . ?
C27 C28 C33 C32 179.9(5) . . . . ?
C29 C28 C33 C32 -0.6(8) . . . . ?
N3 C25 C34 C35 -175.2(6) . . . . ?
C26 C25 C34 C35 3.3(9) . . . . ?
N3 C25 C34 C39 1.2(7) . . . . ?
C26 C25 C34 C39 179.7(5) . . . . ?
C39 C34 C35 C36 0.4(10) . . . . ?
C25 C34 C35 C36 176.6(7) . . . . ?
C34 C35 C36 C37 0.4(12) . . . . ?
C35 C36 C37 C38 -1.4(12) . . . . ?
C36 C37 C38 C39 1.6(10) . . . . ?
C37 C38 C39 C34 -0.8(8) . . . . ?
C37 C38 C39 Ir1 175.4(5) . . . . ?
C35 C34 C39 C38 -0.2(8) . . . . ?
C25 C34 C39 C38 -176.8(5) . . . . ?
C35 C34 C39 Ir1 -176.9(5) . . . . ?
C25 C34 C39 Ir1 6.6(6) . . . . ?
N4 C40 C41 C42 2.8(9) . . . . ?
C49 C40 C41 C42 -177.2(5) . . . . ?
C40 C41 C42 C43 3.6(9) . . . . ?
C41 C42 C43 C44 175.5(6) . . . . ?
C41 C42 C43 C48 -4.4(9) . . . . ?
C42 C43 C44 C45 -177.6(6) . . . . ?
C48 C43 C44 C45 2.4(9) . . . . ?
C43 C44 C45 C46 0.8(10) . . . . ?
C44 C45 C46 C47 -1.9(10) . . . . ?
C45 C46 C47 C48 -0.3(9) . . . . ?
C46 C47 C48 N4 179.7(5) . . . . ?
C46 C47 C48 C43 3.4(8) . . . . ?
C42 C43 C48 N4 -0.8(8) . . . . ?
C44 C43 C48 N4 179.3(5) . . . . ?
C42 C43 C48 C47 175.5(5) . . . . ?
C44 C43 C48 C47 -4.4(8) . . . . ?
N4 C40 C49 C50 -173.6(5) . . . . ?
C41 C40 C49 C50 6.4(8) . . . . ?
N4 C40 C49 C54 4.2(6) . . . . ?
C41 C40 C49 C54 -175.8(5) . . . . ?
C54 C49 C50 C51 -1.1(8) . . . . ?
C40 C49 C50 C51 176.5(5) . . . . ?
C49 C50 C51 C52 0.6(9) . . . . ?
C50 C51 C52 C53 -0.5(9) . . . . ?
C51 C52 C53 C54 0.9(9) . . . . ?
C52 C53 C54 C49 -1.4(7) . . . . ?
C52 C53 C54 Ir1 171.4(4) . . . . ?
C50 C49 C54 C53 1.5(7) . . . . ?
C40 C49 C54 C53 -176.3(4) . . . . ?
C50 C49 C54 Ir1 -172.3(4) . . . . ?
C40 C49 C54 Ir1 9.9(5) . . . . ?
C2 C1 N1 C11 -2.3(7) . . . . ?
C2 C1 N1 Ir1 173.8(4) . . . . ?
C4 C11 N1 C1 6.2(7) . . . . ?
C12 C11 N1 C1 -174.7(4) . . . . ?
C4 C11 N1 Ir1 -170.5(3) . . . . ?
C12 C11 N1 Ir1 8.6(5) . . . . ?
C9 C10 N2 C12 2.9(8) . . . . ?
C9 C10 N2 Ir1 -157.7(4) . . . . ?
C7 C12 N2 C10 -0.6(7) . . . . ?
C11 C12 N2 C10 179.2(4) . . . . ?
C7 C12 N2 Ir1 162.5(3) . . . . ?
C11 C12 N2 Ir1 -17.7(5) . . . . ?
C26 C25 N3 C33 -7.2(7) . . . . ?
C34 C25 N3 C33 171.4(4) . . . . ?
C26 C25 N3 Ir1 173.4(4) . . . . ?
C34 C25 N3 Ir1 -8.0(6) . . . . ?
C32 C33 N3 C25 -173.8(5) . . . . ?
C28 C33 N3 C25 2.9(7) . . . . ?
C32 C33 N3 Ir1 5.4(7) . . . . ?
C28 C33 N3 Ir1 -177.9(4) . . . . ?
C41 C40 N4 C48 -7.9(7) . . . . ?
C49 C40 N4 C48 172.0(4) . . . . ?
C41 C40 N4 Ir1 164.4(4) . . . . ?
C49 C40 N4 Ir1 -15.6(5) . . . . ?
C47 C48 N4 C40 -169.4(5) . . . . ?
C43 C48 N4 C40 6.9(7) . . . . ?
C47 C48 N4 Ir1 19.5(6) . . . . ?
C43 C48 N4 Ir1 -164.3(4) . . . . ?
C2 C3 S1 C13 1.4(5) . . . . ?
C4 C3 S1 C13 -179.9(4) . . . . ?
C14 C13 S1 C3 83.0(5) . . . . ?
C18 C13 S1 C3 -97.5(5) . . . . ?
C9 C8 S2 C19 -115.2(5) . . . . ?
C7 C8 S2 C19 66.6(5) . . . . ?
C20 C19 S2 C8 -145.4(5) . . . . ?
C24 C19 S2 C8 36.9(6) . . . . ?

_refine_diff_density_max         0.892
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.167



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Ir(F2ppy)2(PhenSPh)
_database_code_depnum_ccdc_archive 'CCDC 2206297'
loop_
_audit_author_name
_audit_author_address
'Snehadrinarayan Khatua'
;North Eastern Hill University
India
;
_audit_update_record             
;
2022-09-09 deposited with the CCDC.	2024-01-12 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            'C92 H56 F20 Ir2 N8 P2 S4'
_chemical_formula_weight         2228.02

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'
F F 0.0171 0.0103 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   13.6273(9)
_cell_length_b                   18.5596(12)
_cell_length_c                   19.5788(11)
_cell_angle_alpha                64.763(2)
_cell_angle_beta                 80.330(2)
_cell_angle_gamma                80.923(2)
_cell_volume                     4394.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8945
_cell_measurement_theta_min      2.118
_cell_measurement_theta_max      28.370

_exptl_crystal_description       plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.250
_shelx_estimated_absorpt_T_min   0.203
_shelx_estimated_absorpt_T_max   0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.203
_exptl_absorpt_correction_T_max  0.592
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\^A?S DIAMOND microfocus Mo tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Photon III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            165890
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.996
_diffrn_reflns_theta_max         28.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21908
_reflns_number_gt                17518
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0163P)²+14.9116P] 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         21908
_refine_ls_number_parameters     1153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.003
_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 0.2646(4) 0.3051(3) 0.7970(3) 0.0467(11) Uani 1 1 d . . . . .
H1 H 0.214284 0.326671 0.823275 0.056 Uiso 1 1 calc R U . . .
C2 C 0.2427(4) 0.2445(3) 0.7794(3) 0.0477(11) Uani 1 1 d . . . . .
H2 H 0.179075 0.227149 0.793209 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3150(4) 0.2108(3) 0.7418(3) 0.0430(10) Uani 1 1 d . . . . .
C4 C 0.4119(4) 0.2385(3) 0.7223(2) 0.0409(10) Uani 1 1 d . . . . .
C5 C 0.4939(4) 0.2079(3) 0.6839(3) 0.0495(11) Uani 1 1 d . . . . .
H5 H 0.484979 0.167484 0.670027 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5847(4) 0.2362(4) 0.6670(3) 0.0541(13) Uani 1 1 d . . . . .
H6 H 0.637079 0.214043 0.642714 0.065 Uiso 1 1 calc R U . . .
C7 C 0.6015(4) 0.2982(3) 0.6855(3) 0.0488(11) Uani 1 1 d . . . . .
C8 C 0.6952(4) 0.3302(4) 0.6703(3) 0.0564(13) Uani 1 1 d . . . . .
C9 C 0.7004(5) 0.3934(4) 0.6866(4) 0.0655(16) Uani 1 1 d . . . . .
H9 H 0.760501 0.415965 0.675731 0.079 Uiso 1 1 calc R U . . .
C10 C 0.6171(5) 0.4243(3) 0.7192(4) 0.0614(14) Uani 1 1 d . . . . .
H10 H 0.622702 0.468421 0.728719 0.074 Uiso 1 1 calc R U . . .
C11 C 0.4263(3) 0.3002(3) 0.7416(2) 0.0378(9) Uani 1 1 d . . . . .
C12 C 0.5212(4) 0.3321(3) 0.7211(2) 0.0413(10) Uani 1 1 d . . . . .
C13 C 0.1798(4) 0.1041(3) 0.7574(3) 0.0542(12) Uani 1 1 d . . . . .
C14 C 0.1555(5) 0.0728(4) 0.8350(4) 0.0720(17) Uani 1 1 d . . . . .
H14 H 0.198428 0.073476 0.866889 0.086 Uiso 1 1 calc R U . . .
C15 C 0.0640(6) 0.0398(5) 0.8643(5) 0.088(2) Uani 1 1 d . . . . .
H15 H 0.046462 0.016557 0.916590 0.106 Uiso 1 1 calc R U . . .
C16 C -0.0005(6) 0.0415(6) 0.8160(6) 0.105(3) Uani 1 1 d . . . . .
H16 H -0.062069 0.020945 0.835513 0.126 Uiso 1 1 calc R U . . .
C17 C 0.0264(6) 0.0727(8) 0.7417(7) 0.136(5) Uani 1 1 d . . . . .
H17 H -0.016527 0.072349 0.709622 0.164 Uiso 1 1 calc R U . . .
C18 C 0.1151(5) 0.1053(6) 0.7107(5) 0.097(3) Uani 1 1 d . . . . .
H18 H 0.131156 0.128034 0.658213 0.117 Uiso 1 1 calc R U . . .
C19 C 0.9031(5) 0.3241(6) 0.6381(5) 0.110(3) Uani 1 1 d . . . . .
C20 C 0.9622(11) 0.3625(16) 0.5780(8) 0.319(17) Uani 1 1 d . . . . .
H20 H 0.947483 0.370881 0.530304 0.383 Uiso 1 1 calc R U . . .
C21 C 1.0495(13) 0.3920(18) 0.5842(11) 0.34(2) Uani 1 1 d . . . . .
H21 H 1.088683 0.423643 0.541145 0.412 Uiso 1 1 calc R U . . .
C22 C 1.0722(11) 0.3735(14) 0.6511(13) 0.258(13) Uani 1 1 d . . . . .
H22 H 1.133364 0.386690 0.655333 0.310 Uiso 1 1 calc R U . . .
C23 C 1.0120(9) 0.3357(10) 0.7164(10) 0.184(7) Uani 1 1 d . . . . .
H23 H 1.026935 0.329737 0.763317 0.220 Uiso 1 1 calc R U . . .
C24 C 0.9278(7) 0.3066(7) 0.7104(6) 0.116(3) Uani 1 1 d . . . . .
H24 H 0.888375 0.275860 0.753712 0.140 Uiso 1 1 calc R U . . .
C25 C 0.3745(5) 0.5275(3) 0.6296(3) 0.0600(14) Uani 1 1 d . . . . .
H25 H 0.441784 0.510316 0.622241 0.072 Uiso 1 1 calc R U . . .
C26 C 0.3257(6) 0.5763(4) 0.5673(4) 0.0715(17) Uani 1 1 d . . . . .
H26 H 0.359598 0.592448 0.518607 0.086 Uiso 1 1 calc R U . . .
C27 C 0.2273(6) 0.6004(4) 0.5780(4) 0.083(2) Uani 1 1 d . . . . .
H27 H 0.192909 0.632718 0.536377 0.099 Uiso 1 1 calc R U . . .
C28 C 0.1782(6) 0.5769(4) 0.6509(4) 0.0762(18) Uani 1 1 d . . . . .
H28 H 0.110786 0.593662 0.658394 0.091 Uiso 1 1 calc R U . . .
C29 C 0.2294(5) 0.5284(3) 0.7126(3) 0.0567(13) Uani 1 1 d . . . . .
C30 C 0.1905(5) 0.4999(3) 0.7927(3) 0.0583(14) Uani 1 1 d . . . . .
C31 C 0.0921(6) 0.5129(5) 0.8211(5) 0.085(2) Uani 1 1 d . . . . .
C32 C 0.0607(7) 0.4844(5) 0.8970(5) 0.107(3) Uani 1 1 d . . . . .
H32 H -0.005823 0.492890 0.914918 0.128 Uiso 1 1 calc R U . . .
C33 C 0.1306(7) 0.4432(5) 0.9452(4) 0.104(3) Uani 1 1 d . . . . .
C34 C 0.2275(6) 0.4271(4) 0.9220(4) 0.077(2) Uani 1 1 d . . . . .
H34 H 0.272186 0.397693 0.957487 0.093 Uiso 1 1 calc R U . . .
C35 C 0.2601(5) 0.4551(3) 0.8442(3) 0.0562(13) Uani 1 1 d . . . . .
C36 C 0.4309(5) 0.2878(4) 0.9409(3) 0.0617(14) Uani 1 1 d . . . . .
H36 H 0.397445 0.261788 0.921672 0.074 Uiso 1 1 calc R U . . .
C37 C 0.4591(6) 0.2466(4) 1.0130(4) 0.0774(19) Uani 1 1 d . . . . .
H37 H 0.444642 0.194088 1.042370 0.093 Uiso 1 1 calc R U . . .
C38 C 0.5089(7) 0.2853(5) 1.0401(4) 0.094(2) Uani 1 1 d . . . . .
H38 H 0.529029 0.258852 1.088567 0.113 Uiso 1 1 calc R U . . .
C39 C 0.5294(7) 0.3627(5) 0.9965(4) 0.090(2) Uani 1 1 d . . . . .
H39 H 0.563726 0.388527 1.015353 0.108 Uiso 1 1 calc R U . . .
C40 C 0.4992(5) 0.4028(4) 0.9240(4) 0.0641(15) Uani 1 1 d . . . . .
C41 C 0.5087(5) 0.4864(4) 0.8712(4) 0.0669(16) Uani 1 1 d . . . . .
C42 C 0.5652(6) 0.5390(5) 0.8777(5) 0.086(2) Uani 1 1 d . . . . .
C43 C 0.5709(7) 0.6160(5) 0.8267(6) 0.100(3) Uani 1 1 d . . . . .
H43 H 0.608265 0.649921 0.833384 0.120 Uiso 1 1 calc R U . . .
C44 C 0.5205(7) 0.6411(4) 0.7664(5) 0.089(2) Uani 1 1 d . . . . .
C45 C 0.4623(6) 0.5940(4) 0.7548(4) 0.0728(18) Uani 1 1 d . . . . .
H45 H 0.427461 0.614797 0.712425 0.087 Uiso 1 1 calc R U . . .
C46 C 0.4560(5) 0.5146(3) 0.8072(3) 0.0585(14) Uani 1 1 d . . . . .
C47 C 0.7510(4) 1.0658(3) 0.7465(3) 0.0470(11) Uani 1 1 d . . . . .
H47 H 0.811688 1.074504 0.715773 0.056 Uiso 1 1 calc R U . . .
C48 C 0.7286(4) 1.0990(3) 0.7997(3) 0.0483(11) Uani 1 1 d . . . . .
H48 H 0.773869 1.129258 0.803641 0.058 Uiso 1 1 calc R U . . .
C49 C 0.6397(4) 1.0873(3) 0.8463(3) 0.0445(10) Uani 1 1 d . . . . .
C50 C 0.5730(4) 1.0396(3) 0.8394(2) 0.0417(10) Uani 1 1 d . . . . .
C51 C 0.4792(4) 1.0214(3) 0.8851(3) 0.0508(12) Uani 1 1 d . . . . .
H51 H 0.458513 1.042062 0.921494 0.061 Uiso 1 1 calc R U . . .
C52 C 0.4194(4) 0.9743(3) 0.8763(3) 0.0516(12) Uani 1 1 d . . . . .
H52 H 0.360198 0.961511 0.908433 0.062 Uiso 1 1 calc R U . . .
C53 C 0.4453(4) 0.9440(3) 0.8189(3) 0.0436(10) Uani 1 1 d . . . . .
C54 C 0.3850(4) 0.8963(3) 0.8064(3) 0.0487(11) Uani 1 1 d . . . . .
C55 C 0.4188(4) 0.8722(3) 0.7478(3) 0.0541(13) Uani 1 1 d . . . . .
H55 H 0.380951 0.840737 0.738239 0.065 Uiso 1 1 calc R U . . .
C56 C 0.5080(4) 0.8946(3) 0.7038(3) 0.0501(12) Uani 1 1 d . . . . .
H56 H 0.528183 0.877756 0.664668 0.060 Uiso 1 1 calc R U . . .
C57 C 0.6012(3) 1.0095(3) 0.7834(2) 0.0389(9) Uani 1 1 d . . . . .
C58 C 0.5363(3) 0.9631(3) 0.7719(2) 0.0362(9) Uani 1 1 d . . . . .
C59 C 0.7076(4) 1.1739(3) 0.9125(3) 0.0531(12) Uani 1 1 d . . . . .
C60 C 0.7928(5) 1.1288(4) 0.9428(4) 0.0704(17) Uani 1 1 d . . . . .
H60 H 0.798332 1.073402 0.959614 0.085 Uiso 1 1 calc R U . . .
C61 C 0.8696(6) 1.1655(6) 0.9481(4) 0.084(2) Uani 1 1 d . . . . .
H61 H 0.927435 1.135026 0.967881 0.101 Uiso 1 1 calc R U . . .
C62 C 0.8609(7) 1.2458(6) 0.9246(5) 0.095(3) Uani 1 1 d . . . . .
H62 H 0.912590 1.270391 0.928952 0.114 Uiso 1 1 calc R U . . .
C63 C 0.7766(7) 1.2915(5) 0.8945(5) 0.098(3) Uani 1 1 d . . . . .
H63 H 0.771286 1.346768 0.878638 0.118 Uiso 1 1 calc R U . . .
C64 C 0.6994(5) 1.2557(4) 0.8877(4) 0.0716(17) Uani 1 1 d . . . . .
H64 H 0.642613 1.286530 0.866552 0.086 Uiso 1 1 calc R U . . .
C65 C 0.2267(5) 0.8081(4) 0.8350(4) 0.0717(18) Uani 1 1 d . . . . .
C66 C 0.1726(7) 0.8402(6) 0.7731(7) 0.119(3) Uani 1 1 d . . . . .
H66 H 0.161843 0.895491 0.747336 0.143 Uiso 1 1 calc R U . . .
C67 C 0.1349(10) 0.7921(8) 0.7493(9) 0.165(6) Uani 1 1 d . . . . .
H67 H 0.097405 0.814703 0.708294 0.199 Uiso 1 1 calc R U . . .
C68 C 0.1513(10) 0.7142(8) 0.7839(10) 0.162(6) Uani 1 1 d . . . . .
H68 H 0.122408 0.682358 0.768362 0.195 Uiso 1 1 calc R U . . .
C69 C 0.2085(10) 0.6789(6) 0.8410(9) 0.154(5) Uani 1 1 d . . . . .
H69 H 0.222622 0.623544 0.862718 0.185 Uiso 1 1 calc R U . . .
C70 C 0.2466(8) 0.7270(5) 0.8675(7) 0.122(4) Uani 1 1 d . . . . .
H70 H 0.285667 0.703356 0.907588 0.146 Uiso 1 1 calc R U . . .
C71 C 0.5691(4) 1.1074(3) 0.5644(3) 0.0524(12) Uani 1 1 d . . . . .
H71 H 0.519734 1.075146 0.596009 0.063 Uiso 1 1 calc R U . . .
C72 C 0.5403(5) 1.1793(4) 0.5076(4) 0.0708(17) Uani 1 1 d . . . . .
H72 H 0.473199 1.195425 0.500694 0.085 Uiso 1 1 calc R U . . .
C73 C 0.6136(7) 1.2265(4) 0.4614(5) 0.090(2) Uani 1 1 d . . . . .
H73 H 0.596401 1.275892 0.422980 0.108 Uiso 1 1 calc R U . . .
C74 C 0.7114(6) 1.2010(4) 0.4718(4) 0.081(2) Uani 1 1 d . . . . .
H74 H 0.760969 1.232821 0.439759 0.097 Uiso 1 1 calc R U . . .
C75 C 0.7380(4) 1.1277(3) 0.5298(3) 0.0518(12) Uani 1 1 d . . . . .
C76 C 0.8385(4) 1.0905(3) 0.5477(3) 0.0504(12) Uani 1 1 d . . . . .
C77 C 0.9280(5) 1.1239(4) 0.5123(4) 0.0705(17) Uani 1 1 d . . . . .
C78 C 1.0196(5) 1.0862(5) 0.5305(4) 0.077(2) Uani 1 1 d . . . . .
H78 H 1.077805 1.110531 0.505854 0.093 Uiso 1 1 calc R U . . .
C79 C 1.0218(4) 1.0110(5) 0.5868(4) 0.0697(18) Uani 1 1 d . . . . .
C80 C 0.9373(4) 0.9733(4) 0.6251(3) 0.0547(13) Uani 1 1 d . . . . .
H80 H 0.942626 0.922049 0.663676 0.066 Uiso 1 1 calc R U . . .
C81 C 0.8443(3) 1.0124(3) 0.6057(2) 0.0408(10) Uani 1 1 d . . . . .
C82 C 0.7922(6) 0.8372(4) 0.7925(3) 0.0719(18) Uani 1 1 d . . . . .
H82 H 0.781563 0.874475 0.813750 0.086 Uiso 1 1 calc R U . . .
C83 C 0.8320(7) 0.7623(5) 0.8333(4) 0.095(3) Uani 1 1 d . . . . .
H83 H 0.848605 0.748543 0.881747 0.115 Uiso 1 1 calc R U . . .
C84 C 0.8478(8) 0.7070(5) 0.8031(5) 0.107(3) Uani 1 1 d . . . . .
H84 H 0.875091 0.655381 0.830944 0.129 Uiso 1 1 calc R U . . .
C85 C 0.8230(7) 0.7279(4) 0.7311(4) 0.088(2) Uani 1 1 d . . . . .
H85 H 0.833743 0.690451 0.710164 0.105 Uiso 1 1 calc R U . . .
C86 C 0.7820(4) 0.8053(3) 0.6901(3) 0.0563(13) Uani 1 1 d . . . . .
C87 C 0.7534(4) 0.8376(3) 0.6134(3) 0.0497(12) Uani 1 1 d . . . . .
C88 C 0.7588(5) 0.7964(4) 0.5675(4) 0.0635(15) Uani 1 1 d . . . . .
C89 C 0.7308(5) 0.8301(4) 0.4962(4) 0.0685(17) Uani 1 1 d . . . . .
H89 H 0.735001 0.800981 0.467013 0.082 Uiso 1 1 calc R U . . .
C90 C 0.6962(4) 0.9093(4) 0.4697(3) 0.0580(14) Uani 1 1 d . . . . .
C91 C 0.6882(4) 0.9546(3) 0.5112(3) 0.0509(12) Uani 1 1 d . . . . .
H91 H 0.663114 1.008165 0.490871 0.061 Uiso 1 1 calc R U . . .
C92 C 0.7179(3) 0.9192(3) 0.5837(3) 0.0424(10) Uani 1 1 d . . . . .
N1 N 0.3521(3) 0.3335(2) 0.7787(2) 0.0409(8) Uani 1 1 d . . . . .
N2 N 0.5285(3) 0.3946(2) 0.7381(2) 0.0469(9) Uani 1 1 d . . . . .
N3 N 0.3284(4) 0.5041(2) 0.7003(2) 0.0498(10) Uani 1 1 d . . . . .
N4 N 0.4497(3) 0.3635(3) 0.8974(3) 0.0530(10) Uani 1 1 d . . . . .
N5 N 0.6897(3) 1.0221(2) 0.7375(2) 0.0397(8) Uani 1 1 d . . . . .
N6 N 0.5666(3) 0.9389(2) 0.7141(2) 0.0396(8) Uani 1 1 d . . . . .
N7 N 0.6642(3) 1.0814(2) 0.5766(2) 0.0418(8) Uani 1 1 d . . . . .
N8 N 0.7675(3) 0.8594(3) 0.7222(2) 0.0494(10) Uani 1 1 d . . . . .
F1 F 0.1245(4) 0.1841(4) 0.9432(3) 0.139(2) Uani 1 1 d . . . . .
F2 F 0.2809(5) 0.1360(4) 0.9493(3) 0.144(2) Uani 1 1 d . . . . .
F3 F 0.2201(4) 0.2208(3) 1.0006(4) 0.1289(19) Uani 1 1 d . . . . .
F4 F 0.2544(9) 0.0961(5) 1.0762(4) 0.252(6) Uani 1 1 d . . . . .
F5 F 0.1000(6) 0.1472(4) 1.0690(3) 0.162(3) Uani 1 1 d . . . . .
F6 F 0.1576(11) 0.0612(4) 1.0165(4) 0.267(7) Uani 1 1 d . . . . .
F7 F 0.3986(5) 0.4792(3) 0.4601(3) 0.132(2) Uani 1 1 d . . . . .
F8 F 0.4607(6) 0.3672(5) 0.5333(5) 0.213(4) Uani 1 1 d . . . . .
F9 F 0.3159(6) 0.4018(4) 0.5763(3) 0.149(2) Uani 1 1 d . . . . .
F10 F 0.3330(8) 0.3081(4) 0.5396(4) 0.195(4) Uani 1 1 d . . . . .
F11 F 0.2647(5) 0.4289(7) 0.4683(5) 0.266(6) Uani 1 1 d . . . . .
F12 F 0.4059(7) 0.3828(5) 0.4274(4) 0.198(4) Uani 1 1 d . . . . .
F13 F 0.0226(3) 0.5557(3) 0.7735(3) 0.1128(17) Uani 1 1 d . . . . .
F14 F 0.0989(5) 0.4153(4) 1.0206(3) 0.158(3) Uani 1 1 d . . . . .
F15 F 0.6177(5) 0.5122(3) 0.9389(3) 0.129(2) Uani 1 1 d . . . . .
F16 F 0.5260(5) 0.7178(3) 0.7135(3) 0.130(2) Uani 1 1 d . . . . .
F17 F 0.9241(4) 1.1997(3) 0.4557(3) 0.1175(18) Uani 1 1 d . . . . .
F18 F 1.1123(3) 0.9718(3) 0.6053(3) 0.1068(16) Uani 1 1 d . . . . .
F19 F 0.6673(3) 0.9454(3) 0.3990(2) 0.0856(12) Uani 1 1 d . . . . .
F20 F 0.7935(4) 0.7186(3) 0.5941(3) 0.1026(15) Uani 1 1 d . . . . .
P1 P 0.1912(2) 0.13897(13) 1.01036(10) 0.0920(7) Uani 1 1 d . . . . .
P2 P 0.35864(17) 0.39392(12) 0.50059(11) 0.0791(5) Uani 1 1 d . . . . .
S1 S 0.29961(12) 0.13556(10) 0.71431(9) 0.0604(4) Uani 1 1 d . . . . .
S2 S 0.79747(13) 0.28304(13) 0.63161(11) 0.0820(5) Uani 1 1 d . . . . .
S3 S 0.60224(12) 1.12844(10) 0.91292(9) 0.0637(4) Uani 1 1 d . . . . .
S4 S 0.27388(12) 0.87027(12) 0.86636(11) 0.0761(5) Uani 1 1 d . . . . .
Ir1 Ir 0.39479(2) 0.43008(2) 0.79550(2) 0.04629(6) Uani 1 1 d . . . . .
Ir2 Ir 0.71036(2) 0.97215(2) 0.65531(2) 0.03878(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.311(6) . ?
C1 C2 1.395(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.362(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.426(7) . ?
C3 S1 1.748(5) . ?
C4 C11 1.398(6) . ?
C4 C5 1.420(6) . ?
C5 C6 1.356(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.404(8) . ?
C6 H6 0.9300 . ?
C7 C12 1.408(7) . ?
C7 C8 1.425(7) . ?
C8 C9 1.356(9) . ?
C8 S2 1.763(6) . ?
C9 C10 1.374(9) . ?
C9 H9 0.9300 . ?
C10 N2 1.335(7) . ?
C10 H10 0.9300 . ?
C11 N1 1.367(6) . ?
C11 C12 1.433(6) . ?
C12 N2 1.358(6) . ?
C13 C18 1.366(8) . ?
C13 C14 1.376(9) . ?
C13 S1 1.771(6) . ?
C14 C15 1.400(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.325(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.366(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.300(13) . ?
C19 C24 1.398(13) . ?
C19 S2 1.777(9) . ?
C20 C21 1.43(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.28(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.37(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(16) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N3 1.335(7) . ?
C25 C26 1.375(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.355(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(8) . ?
C28 H28 0.9300 . ?
C29 N3 1.367(7) . ?
C29 C30 1.457(8) . ?
C30 C31 1.388(9) . ?
C30 C35 1.402(8) . ?
C31 F13 1.351(9) . ?
C31 C32 1.363(11) . ?
C32 C33 1.357(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.353(11) . ?
C33 F14 1.355(8) . ?
C34 C35 1.399(8) . ?
C34 H34 0.9300 . ?
C35 Ir1 2.004(6) . ?
C36 N4 1.336(7) . ?
C36 C37 1.377(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.361(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.368(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.391(9) . ?
C39 H39 0.9300 . ?
C40 N4 1.362(7) . ?
C40 C41 1.464(9) . ?
C41 C42 1.392(9) . ?
C41 C46 1.409(9) . ?
C42 C43 1.356(11) . ?
C42 F15 1.364(9) . ?
C43 C44 1.336(12) . ?
C43 H43 0.9300 . ?
C44 F16 1.362(8) . ?
C44 C45 1.376(10) . ?
C45 C46 1.397(8) . ?
C45 H45 0.9300 . ?
C46 Ir1 1.998(6) . ?
C47 N5 1.330(6) . ?
C47 C48 1.393(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.375(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.422(7) . ?
C49 S3 1.745(4) . ?
C50 C57 1.406(6) . ?
C50 C51 1.430(7) . ?
C51 C52 1.364(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.431(7) . ?
C52 H52 0.9300 . ?
C53 C58 1.409(6) . ?
C53 C54 1.415(7) . ?
C54 C55 1.384(7) . ?
C54 S4 1.748(5) . ?
C55 C56 1.377(7) . ?
C55 H55 0.9300 . ?
C56 N6 1.326(6) . ?
C56 H56 0.9300 . ?
C57 N5 1.365(5) . ?
C57 C58 1.431(6) . ?
C58 N6 1.367(5) . ?
C59 C64 1.374(8) . ?
C59 C60 1.379(9) . ?
C59 S3 1.773(6) . ?
C60 C61 1.376(10) . ?
C60 H60 0.9300 . ?
C61 C62 1.352(12) . ?
C61 H61 0.9300 . ?
C62 C63 1.372(12) . ?
C62 H62 0.9300 . ?
C63 C64 1.382(10) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C70 1.362(11) . ?
C65 C66 1.383(12) . ?
C65 S4 1.759(7) . ?
C66 C67 1.364(13) . ?
C66 H66 0.9300 . ?
C67 C68 1.309(15) . ?
C67 H67 0.9300 . ?
C68 C69 1.339(16) . ?
C68 H68 0.9300 . ?
C69 C70 1.403(14) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 N7 1.332(7) . ?
C71 C72 1.374(8) . ?
C71 H71 0.9300 . ?
C72 C73 1.371(10) . ?
C72 H72 0.9300 . ?
C73 C74 1.362(11) . ?
C73 H73 0.9300 . ?
C74 C75 1.392(9) . ?
C74 H74 0.9300 . ?
C75 N7 1.372(6) . ?
C75 C76 1.460(8) . ?
C76 C77 1.392(7) . ?
C76 C81 1.410(7) . ?
C77 C78 1.355(10) . ?
C77 F17 1.369(8) . ?
C78 C79 1.361(10) . ?
C78 H78 0.9300 . ?
C79 F18 1.351(7) . ?
C79 C80 1.376(8) . ?
C80 C81 1.383(7) . ?
C80 H80 0.9300 . ?
C81 Ir2 2.012(4) . ?
C82 N8 1.344(7) . ?
C82 C83 1.351(9) . ?
C82 H82 0.9300 . ?
C83 C84 1.360(11) . ?
C83 H83 0.9300 . ?
C84 C85 1.379(11) . ?
C84 H84 0.9300 . ?
C85 C86 1.390(9) . ?
C85 H85 0.9300 . ?
C86 N8 1.370(6) . ?
C86 C87 1.457(8) . ?
C87 C88 1.395(7) . ?
C87 C92 1.405(7) . ?
C88 F20 1.344(7) . ?
C88 C89 1.359(9) . ?
C89 C90 1.365(9) . ?
C89 H89 0.9300 . ?
C90 F19 1.353(7) . ?
C90 C91 1.379(7) . ?
C91 C92 1.388(7) . ?
C91 H91 0.9300 . ?
C92 Ir2 2.009(4) . ?
N1 Ir1 2.135(4) . ?
N2 Ir1 2.140(4) . ?
N3 Ir1 2.043(4) . ?
N4 Ir1 2.044(4) . ?
N5 Ir2 2.137(3) . ?
N6 Ir2 2.136(4) . ?
N7 Ir2 2.035(4) . ?
N8 Ir2 2.047(4) . ?
F1 P1 1.574(6) . ?
F2 P1 1.572(6) . ?
F3 P1 1.553(6) . ?
F4 P1 1.522(7) . ?
F5 P1 1.580(6) . ?
F6 P1 1.532(7) . ?
F7 P2 1.577(5) . ?
F8 P2 1.550(7) . ?
F9 P2 1.557(6) . ?
F10 P2 1.514(6) . ?
F11 P2 1.455(7) . ?
F12 P2 1.553(6) . ?

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
N1 C1 C2 123.7(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 S1 125.6(4) . . ?
C4 C3 S1 116.0(3) . . ?
C11 C4 C5 118.4(4) . . ?
C11 C4 C3 117.6(4) . . ?
C5 C4 C3 124.0(4) . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 121.5(5) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C12 118.7(5) . . ?
C6 C7 C8 124.5(5) . . ?
C12 C7 C8 116.8(5) . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 S2 124.5(5) . . ?
C7 C8 S2 116.6(5) . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 123.8(6) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N1 C11 C4 122.7(4) . . ?
N1 C11 C12 117.3(4) . . ?
C4 C11 C12 120.0(4) . . ?
N2 C12 C7 123.3(5) . . ?
N2 C12 C11 116.8(4) . . ?
C7 C12 C11 119.8(4) . . ?
C18 C13 C14 120.8(6) . . ?
C18 C13 S1 116.9(5) . . ?
C14 C13 S1 122.0(5) . . ?
C13 C14 C15 117.8(7) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C16 C15 C14 120.4(8) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.3(8) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 122.2(8) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C13 119.4(8) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
C20 C19 C24 120.1(11) . . ?
C20 C19 S2 121.3(11) . . ?
C24 C19 S2 118.3(7) . . ?
C19 C20 C21 120.9(15) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 117.9(15) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C21 C22 C23 123.9(15) . . ?
C21 C22 H22 118.0 . . ?
C23 C22 H22 118.0 . . ?
C22 C23 C24 117.6(16) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 H23 121.2 . . ?
C23 C24 C19 119.0(11) . . ?
C23 C24 H24 120.5 . . ?
C19 C24 H24 120.5 . . ?
N3 C25 C26 122.0(6) . . ?
N3 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C27 C26 C25 119.0(6) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 119.8(6) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 119.9(7) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
N3 C29 C28 119.1(6) . . ?
N3 C29 C30 113.7(5) . . ?
C28 C29 C30 127.2(6) . . ?
C31 C30 C35 118.6(6) . . ?
C31 C30 C29 125.7(6) . . ?
C35 C30 C29 115.7(5) . . ?
F13 C31 C32 116.8(7) . . ?
F13 C31 C30 120.5(7) . . ?
C32 C31 C30 122.6(8) . . ?
C33 C32 C31 117.2(8) . . ?
C33 C32 H32 121.4 . . ?
C31 C32 H32 121.4 . . ?
C34 C33 F14 119.4(8) . . ?
C34 C33 C32 123.7(7) . . ?
F14 C33 C32 116.8(8) . . ?
C33 C34 C35 119.5(7) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C30 118.4(6) . . ?
C34 C35 Ir1 127.2(5) . . ?
C30 C35 Ir1 114.2(4) . . ?
N4 C36 C37 122.7(6) . . ?
N4 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C38 C37 C36 117.9(7) . . ?
C38 C37 H37 121.0 . . ?
C36 C37 H37 121.0 . . ?
C37 C38 C39 120.5(7) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 120.2(7) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
N4 C40 C39 118.8(6) . . ?
N4 C40 C41 113.0(5) . . ?
C39 C40 C41 128.1(6) . . ?
C42 C41 C46 118.0(6) . . ?
C42 C41 C40 126.6(6) . . ?
C46 C41 C40 115.4(5) . . ?
C43 C42 F15 117.6(7) . . ?
C43 C42 C41 123.8(7) . . ?
F15 C42 C41 118.6(7) . . ?
C44 C43 C42 117.0(7) . . ?
C44 C43 H43 121.5 . . ?
C42 C43 H43 121.5 . . ?
C43 C44 F16 118.4(7) . . ?
C43 C44 C45 123.7(7) . . ?
F16 C44 C45 117.8(8) . . ?
C44 C45 C46 119.5(7) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C41 118.0(6) . . ?
C45 C46 Ir1 127.0(5) . . ?
C41 C46 Ir1 114.5(4) . . ?
N5 C47 C48 123.2(4) . . ?
N5 C47 H47 118.4 . . ?
C48 C47 H47 118.4 . . ?
C49 C48 C47 120.2(4) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 118.2(4) . . ?
C48 C49 S3 124.1(4) . . ?
C50 C49 S3 117.6(3) . . ?
C57 C50 C49 117.6(4) . . ?
C57 C50 C51 118.3(4) . . ?
C49 C50 C51 124.2(4) . . ?
C52 C51 C50 121.2(4) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C53 121.7(4) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C58 C53 C54 118.1(4) . . ?
C58 C53 C52 117.9(4) . . ?
C54 C53 C52 124.0(4) . . ?
C55 C54 C53 117.7(4) . . ?
C55 C54 S4 124.2(4) . . ?
C53 C54 S4 118.1(4) . . ?
C56 C55 C54 120.6(5) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
N6 C56 C55 123.4(4) . . ?
N6 C56 H56 118.3 . . ?
C55 C56 H56 118.3 . . ?
N5 C57 C50 123.2(4) . . ?
N5 C57 C58 116.4(4) . . ?
C50 C57 C58 120.5(4) . . ?
N6 C58 C53 122.5(4) . . ?
N6 C58 C57 117.2(4) . . ?
C53 C58 C57 120.4(4) . . ?
C64 C59 C60 119.9(6) . . ?
C64 C59 S3 118.4(5) . . ?
C60 C59 S3 121.5(5) . . ?
C61 C60 C59 120.1(7) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C62 C61 C60 119.9(8) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C61 C62 C63 120.7(8) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C62 C63 C64 120.1(8) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C59 C64 C63 119.3(7) . . ?
C59 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C70 C65 C66 117.3(8) . . ?
C70 C65 S4 121.7(7) . . ?
C66 C65 S4 120.9(6) . . ?
C67 C66 C65 121.0(10) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C68 C67 C66 120.2(12) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C67 C68 C69 122.1(11) . . ?
C67 C68 H68 118.9 . . ?
C69 C68 H68 118.9 . . ?
C68 C69 C70 118.7(10) . . ?
C68 C69 H69 120.7 . . ?
C70 C69 H69 120.7 . . ?
C65 C70 C69 120.5(10) . . ?
C65 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
N7 C71 C72 123.4(6) . . ?
N7 C71 H71 118.3 . . ?
C72 C71 H71 118.3 . . ?
C73 C72 C71 117.9(6) . . ?
C73 C72 H72 121.0 . . ?
C71 C72 H72 121.0 . . ?
C74 C73 C72 120.0(7) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.5(6) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
N7 C75 C74 119.1(6) . . ?
N7 C75 C76 113.1(5) . . ?
C74 C75 C76 127.7(5) . . ?
C77 C76 C81 117.6(5) . . ?
C77 C76 C75 126.5(6) . . ?
C81 C76 C75 115.9(4) . . ?
C78 C77 F17 117.3(6) . . ?
C78 C77 C76 124.1(6) . . ?
F17 C77 C76 118.6(6) . . ?
C77 C78 C79 116.4(6) . . ?
C77 C78 H78 121.8 . . ?
C79 C78 H78 121.8 . . ?
F18 C79 C78 117.5(6) . . ?
F18 C79 C80 119.0(7) . . ?
C78 C79 C80 123.5(6) . . ?
C79 C80 C81 119.4(6) . . ?
C79 C80 H80 120.3 . . ?
C81 C80 H80 120.3 . . ?
C80 C81 C76 119.0(5) . . ?
C80 C81 Ir2 126.9(4) . . ?
C76 C81 Ir2 114.0(4) . . ?
N8 C82 C83 121.9(6) . . ?
N8 C82 H82 119.1 . . ?
C83 C82 H82 119.1 . . ?
C82 C83 C84 119.8(7) . . ?
C82 C83 H83 120.1 . . ?
C84 C83 H83 120.1 . . ?
C83 C84 C85 119.8(7) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C84 C85 C86 119.6(7) . . ?
C84 C85 H85 120.2 . . ?
C86 C85 H85 120.2 . . ?
N8 C86 C85 119.0(6) . . ?
N8 C86 C87 114.1(5) . . ?
C85 C86 C87 126.8(5) . . ?
C88 C87 C92 118.0(5) . . ?
C88 C87 C86 126.7(5) . . ?
C92 C87 C86 115.2(4) . . ?
F20 C88 C89 116.9(5) . . ?
F20 C88 C87 119.3(6) . . ?
C89 C88 C87 123.9(6) . . ?
C88 C89 C90 116.2(5) . . ?
C88 C89 H89 121.9 . . ?
C90 C89 H89 121.9 . . ?
F19 C90 C89 118.3(5) . . ?
F19 C90 C91 118.0(6) . . ?
C89 C90 C91 123.8(6) . . ?
C90 C91 C92 119.1(5) . . ?
C90 C91 H91 120.4 . . ?
C92 C91 H91 120.4 . . ?
C91 C92 C87 119.0(4) . . ?
C91 C92 Ir2 126.2(4) . . ?
C87 C92 Ir2 114.8(4) . . ?
C1 N1 C11 117.7(4) . . ?
C1 N1 Ir1 128.3(3) . . ?
C11 N1 Ir1 114.0(3) . . ?
C10 N2 C12 116.9(5) . . ?
C10 N2 Ir1 128.6(4) . . ?
C12 N2 Ir1 114.4(3) . . ?
C25 N3 C29 120.1(5) . . ?
C25 N3 Ir1 124.4(4) . . ?
C29 N3 Ir1 115.5(4) . . ?
C36 N4 C40 119.9(5) . . ?
C36 N4 Ir1 123.4(4) . . ?
C40 N4 Ir1 116.3(4) . . ?
C47 N5 C57 117.6(4) . . ?
C47 N5 Ir2 127.4(3) . . ?
C57 N5 Ir2 114.9(3) . . ?
C56 N6 C58 117.8(4) . . ?
C56 N6 Ir2 127.7(3) . . ?
C58 N6 Ir2 114.4(3) . . ?
C71 N7 C75 119.0(5) . . ?
C71 N7 Ir2 124.5(3) . . ?
C75 N7 Ir2 116.3(3) . . ?
C82 N8 C86 119.9(5) . . ?
C82 N8 Ir2 124.6(4) . . ?
C86 N8 Ir2 115.5(4) . . ?
F4 P1 F6 93.5(6) . . ?
F4 P1 F3 90.1(5) . . ?
F6 P1 F3 176.3(6) . . ?
F4 P1 F2 93.3(5) . . ?
F6 P1 F2 91.2(5) . . ?
F3 P1 F2 89.3(4) . . ?
F4 P1 F1 178.9(4) . . ?
F6 P1 F1 86.9(5) . . ?
F3 P1 F1 89.5(4) . . ?
F2 P1 F1 87.7(3) . . ?
F4 P1 F5 88.7(5) . . ?
F6 P1 F5 91.3(5) . . ?
F3 P1 F5 88.1(3) . . ?
F2 P1 F5 176.8(4) . . ?
F1 P1 F5 90.4(4) . . ?
F11 P2 F10 97.0(6) . . ?
F11 P2 F8 173.0(7) . . ?
F10 P2 F8 89.6(5) . . ?
F11 P2 F12 91.2(6) . . ?
F10 P2 F12 91.7(4) . . ?
F8 P2 F12 90.8(6) . . ?
F11 P2 F9 91.8(6) . . ?
F10 P2 F9 87.1(4) . . ?
F8 P2 F9 86.3(5) . . ?
F12 P2 F9 176.9(5) . . ?
F11 P2 F7 89.2(5) . . ?
F10 P2 F7 173.3(5) . . ?
F8 P2 F7 84.3(4) . . ?
F12 P2 F7 85.6(4) . . ?
F9 P2 F7 95.4(3) . . ?
C3 S1 C13 105.6(2) . . ?
C8 S2 C19 104.1(4) . . ?
C49 S3 C59 104.7(2) . . ?
C54 S4 C65 103.4(3) . . ?
C46 Ir1 C35 93.3(2) . . ?
C46 Ir1 N3 96.7(2) . . ?
C35 Ir1 N3 80.5(2) . . ?
C46 Ir1 N4 80.3(2) . . ?
C35 Ir1 N4 93.3(2) . . ?
N3 Ir1 N4 172.96(17) . . ?
C46 Ir1 N1 171.3(2) . . ?
C35 Ir1 N1 95.22(19) . . ?
N3 Ir1 N1 86.47(15) . . ?
N4 Ir1 N1 97.40(16) . . ?
C46 Ir1 N2 94.1(2) . . ?
C35 Ir1 N2 172.3(2) . . ?
N3 Ir1 N2 96.64(17) . . ?
N4 Ir1 N2 89.96(17) . . ?
N1 Ir1 N2 77.43(15) . . ?
C92 Ir2 C81 89.19(16) . . ?
C92 Ir2 N7 93.01(18) . . ?
C81 Ir2 N7 80.54(18) . . ?
C92 Ir2 N8 80.36(19) . . ?
C81 Ir2 N8 95.11(19) . . ?
N7 Ir2 N8 172.17(15) . . ?
C92 Ir2 N6 97.33(15) . . ?
C81 Ir2 N6 173.31(15) . . ?
N7 Ir2 N6 97.57(15) . . ?
N8 Ir2 N6 87.47(16) . . ?
C92 Ir2 N5 174.29(15) . . ?
C81 Ir2 N5 96.42(15) . . ?
N7 Ir2 N5 88.93(15) . . ?
N8 Ir2 N5 98.06(16) . . ?
N6 Ir2 N5 77.08(13) . . ?

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
N1 C1 C2 C3 0.8(8) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C1 C2 C3 S1 -179.1(4) . . . . ?
C2 C3 C4 C11 -1.5(7) . . . . ?
S1 C3 C4 C11 178.3(3) . . . . ?
C2 C3 C4 C5 179.3(5) . . . . ?
S1 C3 C4 C5 -0.9(6) . . . . ?
C11 C4 C5 C6 1.1(7) . . . . ?
C3 C4 C5 C6 -179.7(5) . . . . ?
C4 C5 C6 C7 -1.2(8) . . . . ?
C5 C6 C7 C12 -1.1(8) . . . . ?
C5 C6 C7 C8 179.2(5) . . . . ?
C6 C7 C8 C9 176.0(5) . . . . ?
C12 C7 C8 C9 -3.7(7) . . . . ?
C6 C7 C8 S2 -4.5(7) . . . . ?
C12 C7 C8 S2 175.9(4) . . . . ?
C7 C8 C9 C10 1.8(9) . . . . ?
S2 C8 C9 C10 -177.7(5) . . . . ?
C8 C9 C10 N2 1.4(10) . . . . ?
C5 C4 C11 N1 -179.8(4) . . . . ?
C3 C4 C11 N1 1.0(7) . . . . ?
C5 C4 C11 C12 1.3(7) . . . . ?
C3 C4 C11 C12 -177.9(4) . . . . ?
C6 C7 C12 N2 -177.0(4) . . . . ?
C8 C7 C12 N2 2.7(7) . . . . ?
C6 C7 C12 C11 3.5(7) . . . . ?
C8 C7 C12 C11 -176.8(4) . . . . ?
N1 C11 C12 N2 -2.1(6) . . . . ?
C4 C11 C12 N2 176.8(4) . . . . ?
N1 C11 C12 C7 177.4(4) . . . . ?
C4 C11 C12 C7 -3.6(7) . . . . ?
C18 C13 C14 C15 2.2(10) . . . . ?
S1 C13 C14 C15 -171.7(5) . . . . ?
C13 C14 C15 C16 -2.1(11) . . . . ?
C14 C15 C16 C17 1.9(14) . . . . ?
C15 C16 C17 C18 -1.7(18) . . . . ?
C16 C17 C18 C13 1.8(17) . . . . ?
C14 C13 C18 C17 -2.0(13) . . . . ?
S1 C13 C18 C17 172.1(8) . . . . ?
C24 C19 C20 C21 -4(4) . . . . ?
S2 C19 C20 C21 -177(2) . . . . ?
C19 C20 C21 C22 6(5) . . . . ?
C20 C21 C22 C23 -8(5) . . . . ?
C21 C22 C23 C24 9(4) . . . . ?
C22 C23 C24 C19 -6(2) . . . . ?
C20 C19 C24 C23 5(2) . . . . ?
S2 C19 C24 C23 177.7(10) . . . . ?
N3 C25 C26 C27 -0.9(10) . . . . ?
C25 C26 C27 C28 1.0(11) . . . . ?
C26 C27 C28 C29 -0.5(11) . . . . ?
C27 C28 C29 N3 -0.2(10) . . . . ?
C27 C28 C29 C30 178.2(6) . . . . ?
N3 C29 C30 C31 -177.3(6) . . . . ?
C28 C29 C30 C31 4.2(10) . . . . ?
N3 C29 C30 C35 2.2(7) . . . . ?
C28 C29 C30 C35 -176.3(6) . . . . ?
C35 C30 C31 F13 179.9(6) . . . . ?
C29 C30 C31 F13 -0.5(11) . . . . ?
C35 C30 C31 C32 0.5(11) . . . . ?
C29 C30 C31 C32 -180.0(8) . . . . ?
F13 C31 C32 C33 -178.2(8) . . . . ?
C30 C31 C32 C33 1.2(14) . . . . ?
C31 C32 C33 C34 -2.1(16) . . . . ?
C31 C32 C33 F14 179.8(9) . . . . ?
F14 C33 C34 C35 179.3(8) . . . . ?
C32 C33 C34 C35 1.3(14) . . . . ?
C33 C34 C35 C30 0.5(10) . . . . ?
C33 C34 C35 Ir1 -173.1(6) . . . . ?
C31 C30 C35 C34 -1.4(9) . . . . ?
C29 C30 C35 C34 179.1(5) . . . . ?
C31 C30 C35 Ir1 173.1(5) . . . . ?
C29 C30 C35 Ir1 -6.5(6) . . . . ?
N4 C36 C37 C38 -0.6(11) . . . . ?
C36 C37 C38 C39 0.2(12) . . . . ?
C37 C38 C39 C40 0.3(13) . . . . ?
C38 C39 C40 N4 -0.5(11) . . . . ?
C38 C39 C40 C41 175.9(8) . . . . ?
N4 C40 C41 C42 -171.6(7) . . . . ?
C39 C40 C41 C42 11.9(12) . . . . ?
N4 C40 C41 C46 7.1(8) . . . . ?
C39 C40 C41 C46 -169.4(7) . . . . ?
C46 C41 C42 C43 1.3(12) . . . . ?
C40 C41 C42 C43 180.0(8) . . . . ?
C46 C41 C42 F15 -179.0(7) . . . . ?
C40 C41 C42 F15 -0.4(12) . . . . ?
F15 C42 C43 C44 178.9(8) . . . . ?
C41 C42 C43 C44 -1.5(14) . . . . ?
C42 C43 C44 F16 -179.0(8) . . . . ?
C42 C43 C44 C45 1.6(14) . . . . ?
C43 C44 C45 C46 -1.6(13) . . . . ?
F16 C44 C45 C46 179.1(7) . . . . ?
C44 C45 C46 C41 1.3(10) . . . . ?
C44 C45 C46 Ir1 -169.9(6) . . . . ?
C42 C41 C46 C45 -1.2(10) . . . . ?
C40 C41 C46 C45 180.0(6) . . . . ?
C42 C41 C46 Ir1 171.1(5) . . . . ?
C40 C41 C46 Ir1 -7.7(7) . . . . ?
N5 C47 C48 C49 0.2(9) . . . . ?
C47 C48 C49 C50 1.0(8) . . . . ?
C47 C48 C49 S3 -178.0(4) . . . . ?
C48 C49 C50 C57 -2.0(7) . . . . ?
S3 C49 C50 C57 177.2(4) . . . . ?
C48 C49 C50 C51 178.8(5) . . . . ?
S3 C49 C50 C51 -2.0(7) . . . . ?
C57 C50 C51 C52 1.8(8) . . . . ?
C49 C50 C51 C52 -179.0(5) . . . . ?
C50 C51 C52 C53 -2.9(8) . . . . ?
C51 C52 C53 C58 1.1(8) . . . . ?
C51 C52 C53 C54 -178.7(5) . . . . ?
C58 C53 C54 C55 -0.8(7) . . . . ?
C52 C53 C54 C55 178.9(5) . . . . ?
C58 C53 C54 S4 178.3(4) . . . . ?
C52 C53 C54 S4 -1.9(7) . . . . ?
C53 C54 C55 C56 -0.1(8) . . . . ?
S4 C54 C55 C56 -179.2(5) . . . . ?
C54 C55 C56 N6 0.5(9) . . . . ?
C49 C50 C57 N5 1.9(7) . . . . ?
C51 C50 C57 N5 -178.9(5) . . . . ?
C49 C50 C57 C58 -178.2(4) . . . . ?
C51 C50 C57 C58 1.1(7) . . . . ?
C54 C53 C58 N6 1.6(7) . . . . ?
C52 C53 C58 N6 -178.2(5) . . . . ?
C54 C53 C58 C57 -178.5(4) . . . . ?
C52 C53 C58 C57 1.7(7) . . . . ?
N5 C57 C58 N6 -2.9(6) . . . . ?
C50 C57 C58 N6 177.1(4) . . . . ?
N5 C57 C58 C53 177.1(4) . . . . ?
C50 C57 C58 C53 -2.8(7) . . . . ?
C64 C59 C60 C61 -0.1(9) . . . . ?
S3 C59 C60 C61 -173.8(5) . . . . ?
C59 C60 C61 C62 1.0(11) . . . . ?
C60 C61 C62 C63 -0.8(13) . . . . ?
C61 C62 C63 C64 -0.2(14) . . . . ?
C60 C59 C64 C63 -0.9(10) . . . . ?
S3 C59 C64 C63 173.1(6) . . . . ?
C62 C63 C64 C59 1.0(12) . . . . ?
C70 C65 C66 C67 4.5(16) . . . . ?
S4 C65 C66 C67 -179.2(10) . . . . ?
C65 C66 C67 C68 -2(2) . . . . ?
C66 C67 C68 C69 -3(3) . . . . ?
C67 C68 C69 C70 4(3) . . . . ?
C66 C65 C70 C69 -3.3(16) . . . . ?
S4 C65 C70 C69 -179.6(9) . . . . ?
C68 C69 C70 C65 -1(2) . . . . ?
N7 C71 C72 C73 -0.1(10) . . . . ?
C71 C72 C73 C74 1.1(12) . . . . ?
C72 C73 C74 C75 -1.0(13) . . . . ?
C73 C74 C75 N7 0.0(10) . . . . ?
C73 C74 C75 C76 178.3(7) . . . . ?
N7 C75 C76 C77 -177.5(5) . . . . ?
C74 C75 C76 C77 4.1(10) . . . . ?
N7 C75 C76 C81 3.8(6) . . . . ?
C74 C75 C76 C81 -174.6(6) . . . . ?
C81 C76 C77 C78 -0.5(9) . . . . ?
C75 C76 C77 C78 -179.2(6) . . . . ?
C81 C76 C77 F17 180.0(5) . . . . ?
C75 C76 C77 F17 1.4(9) . . . . ?
F17 C77 C78 C79 180.0(6) . . . . ?
C76 C77 C78 C79 0.5(10) . . . . ?
C77 C78 C79 F18 179.1(6) . . . . ?
C77 C78 C79 C80 -0.7(10) . . . . ?
F18 C79 C80 C81 -178.9(5) . . . . ?
C78 C79 C80 C81 0.8(9) . . . . ?
C79 C80 C81 C76 -0.8(7) . . . . ?
C79 C80 C81 Ir2 -177.6(4) . . . . ?
C77 C76 C81 C80 0.7(7) . . . . ?
C75 C76 C81 C80 179.4(4) . . . . ?
C77 C76 C81 Ir2 177.9(4) . . . . ?
C75 C76 C81 Ir2 -3.4(5) . . . . ?
N8 C82 C83 C84 -0.2(14) . . . . ?
C82 C83 C84 C85 0.1(16) . . . . ?
C83 C84 C85 C86 -0.1(15) . . . . ?
C84 C85 C86 N8 0.4(12) . . . . ?
C84 C85 C86 C87 178.8(8) . . . . ?
N8 C86 C87 C88 -179.3(5) . . . . ?
C85 C86 C87 C88 2.2(10) . . . . ?
N8 C86 C87 C92 1.5(7) . . . . ?
C85 C86 C87 C92 -177.1(6) . . . . ?
C92 C87 C88 F20 179.2(5) . . . . ?
C86 C87 C88 F20 -0.1(9) . . . . ?
C92 C87 C88 C89 -0.7(9) . . . . ?
C86 C87 C88 C89 180.0(6) . . . . ?
F20 C88 C89 C90 -179.7(6) . . . . ?
C87 C88 C89 C90 0.3(10) . . . . ?
C88 C89 C90 F19 -179.9(5) . . . . ?
C88 C89 C90 C91 -0.4(9) . . . . ?
F19 C90 C91 C92 -179.6(5) . . . . ?
C89 C90 C91 C92 1.0(8) . . . . ?
C90 C91 C92 C87 -1.4(7) . . . . ?
C90 C91 C92 Ir2 -178.5(4) . . . . ?
C88 C87 C92 C91 1.3(7) . . . . ?
C86 C87 C92 C91 -179.4(5) . . . . ?
C88 C87 C92 Ir2 178.7(4) . . . . ?
C86 C87 C92 Ir2 -1.9(6) . . . . ?
C2 C1 N1 C11 -1.4(7) . . . . ?
C2 C1 N1 Ir1 176.0(4) . . . . ?
C4 C11 N1 C1 0.4(7) . . . . ?
C12 C11 N1 C1 179.3(4) . . . . ?
C4 C11 N1 Ir1 -177.3(3) . . . . ?
C12 C11 N1 Ir1 1.6(5) . . . . ?
C9 C10 N2 C12 -2.4(8) . . . . ?
C9 C10 N2 Ir1 175.6(4) . . . . ?
C7 C12 N2 C10 0.3(7) . . . . ?
C11 C12 N2 C10 179.8(4) . . . . ?
C7 C12 N2 Ir1 -178.0(4) . . . . ?
C11 C12 N2 Ir1 1.5(5) . . . . ?
C26 C25 N3 C29 0.3(8) . . . . ?
C26 C25 N3 Ir1 178.7(5) . . . . ?
C28 C29 N3 C25 0.3(8) . . . . ?
C30 C29 N3 C25 -178.3(5) . . . . ?
C28 C29 N3 Ir1 -178.3(5) . . . . ?
C30 C29 N3 Ir1 3.1(6) . . . . ?
C37 C36 N4 C40 0.4(9) . . . . ?
C37 C36 N4 Ir1 -172.6(5) . . . . ?
C39 C40 N4 C36 0.2(9) . . . . ?
C41 C40 N4 C36 -176.7(5) . . . . ?
C39 C40 N4 Ir1 173.7(5) . . . . ?
C41 C40 N4 Ir1 -3.2(7) . . . . ?
C48 C47 N5 C57 -0.4(8) . . . . ?
C48 C47 N5 Ir2 176.8(4) . . . . ?
C50 C57 N5 C47 -0.7(7) . . . . ?
C58 C57 N5 C47 179.3(4) . . . . ?
C50 C57 N5 Ir2 -178.2(4) . . . . ?
C58 C57 N5 Ir2 1.8(5) . . . . ?
C55 C56 N6 C58 0.2(8) . . . . ?
C55 C56 N6 Ir2 175.9(4) . . . . ?
C53 C58 N6 C56 -1.2(7) . . . . ?
C57 C58 N6 C56 178.8(4) . . . . ?
C53 C58 N6 Ir2 -177.5(4) . . . . ?
C57 C58 N6 Ir2 2.5(5) . . . . ?
C72 C71 N7 C75 -0.9(8) . . . . ?
C72 C71 N7 Ir2 -175.6(4) . . . . ?
C74 C75 N7 C71 1.0(7) . . . . ?
C76 C75 N7 C71 -177.6(4) . . . . ?
C74 C75 N7 Ir2 176.1(5) . . . . ?
C76 C75 N7 Ir2 -2.5(5) . . . . ?
C83 C82 N8 C86 0.4(11) . . . . ?
C83 C82 N8 Ir2 -178.3(6) . . . . ?
C85 C86 N8 C82 -0.5(9) . . . . ?
C87 C86 N8 C82 -179.2(5) . . . . ?
C85 C86 N8 Ir2 178.3(5) . . . . ?
C87 C86 N8 Ir2 -0.3(6) . . . . ?
C2 C3 S1 C13 -8.4(5) . . . . ?
C4 C3 S1 C13 171.9(4) . . . . ?
C18 C13 S1 C3 125.9(6) . . . . ?
C14 C13 S1 C3 -60.0(6) . . . . ?
C9 C8 S2 C19 10.8(6) . . . . ?
C7 C8 S2 C19 -168.8(5) . . . . ?
C20 C19 S2 C8 -120.9(17) . . . . ?
C24 C19 S2 C8 66.0(9) . . . . ?
C48 C49 S3 C59 -6.9(5) . . . . ?
C50 C49 S3 C59 174.1(4) . . . . ?
C64 C59 S3 C49 114.9(5) . . . . ?
C60 C59 S3 C49 -71.2(5) . . . . ?
C55 C54 S4 C65 2.0(6) . . . . ?
C53 C54 S4 C65 -177.0(5) . . . . ?
C70 C65 S4 C54 93.5(8) . . . . ?
C66 C65 S4 C54 -82.6(8) . . . . ?

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
_geom_hbond_publ_flag
C28 H28 F13 0.93 2.24 2.856(9) 123.1 . yes
C25 H25 F7 0.93 2.46 3.301(9) 150.3 2_666 yes
C66 H66 F18 0.93 2.68 3.297(12) 124.8 1_455 yes
C89 H89 F10 0.93 2.41 3.205(8) 142.8 2_666 yes
C91 H91 N7 0.93 2.57 3.078(6) 114.5 . yes
C85 H85 F20 0.93 2.25 2.858(9) 122.6 . yes
C80 H80 N8 0.93 2.68 3.173(7) 114.0 . yes

_refine_diff_density_max         2.295
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.116



_exptl_crystal_preparation       Luminescent
