# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/ccdc.csd.cc2bvs99
_database_code_depnum_ccdc_archive 'CCDC 2170691'
loop_
_audit_author_name
_audit_author_address
'ping he'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-05-05 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H42 F6 Ir N6 P S2'
_chemical_formula_weight         1272.30

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           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   12.5282(6)
_cell_length_b                   29.0665(14)
_cell_length_c                   15.1236(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.8930(17)
_cell_angle_gamma                90
_cell_volume                     5500.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9759
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      26.59

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             2536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    2.599
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49076
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.176
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9575
_reflns_number_gt                8743
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.978(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9575
_refine_ls_number_parameters     704
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
Ir1 Ir 2.24959(3) 0.73681(2) -0.74991(3) 0.02566(8) Uani 1 1 d . . . . .
S1 S 2.01751(15) 0.62544(7) -0.83595(14) 0.0419(5) Uani 1 1 d . . . . .
S2 S 2.3636(2) 0.82540(8) -0.52059(19) 0.0515(7) Uani 1 1 d . . . . .
C1 C 2.4954(8) 0.7113(3) -0.7423(7) 0.035(3) Uani 1 1 d . . . . .
H1A H 2.482771 0.694543 -0.689917 0.042 Uiso 1 1 calc R U . . .
C20 C 2.0236(7) 0.7132(3) -0.7583(7) 0.029(2) Uani 1 1 d . . . . .
N1 N 2.4129(7) 0.7313(2) -0.7865(6) 0.029(2) Uani 1 1 d . . . . .
C21 C 2.0942(8) 0.7483(3) -0.7274(7) 0.026(2) Uani 1 1 d . . . . .
N3 N 2.1804(5) 0.67847(19) -0.8056(4) 0.0294(14) Uani 1 1 d . . . . .
C2 C 2.5987(8) 0.7141(4) -0.7702(7) 0.038(3) Uani 1 1 d . . . . .
H2A H 2.655128 0.698960 -0.737530 0.046 Uiso 1 1 calc R U . . .
C25 C 1.9150(9) 0.7180(4) -0.7506(7) 0.040(3) Uani 1 1 d . . . . .
H25A H 1.868643 0.694128 -0.771675 0.048 Uiso 1 1 calc R U . . .
C33 C 1.7510(14) 0.8480(3) -0.7548(11) 0.061(2) Uani 1 1 d . . . . .
H33A H 1.795836 0.839905 -0.801214 0.073 Uiso 1 1 calc R U . . .
C13 C 2.2673(11) 0.5562(4) -0.9256(8) 0.057(3) Uani 1 1 d . . . . .
H13A H 2.284511 0.528896 -0.956455 0.068 Uiso 1 1 calc R U . . .
C56 C 2.2380(9) 0.5634(4) -0.5704(8) 0.048(3) Uani 1 1 d . . . . .
C43 C 2.3274(8) 0.7811(4) -0.5915(7) 0.035(2) Uani 1 1 d . . . . .
C12 C 2.1605(9) 0.7869(4) -0.9226(7) 0.041(3) Uani 1 1 d . . . . .
H12A H 2.091506 0.782631 -0.900554 0.050 Uiso 1 1 calc R U . . .
N2 N 2.2462(5) 0.7699(2) -0.8767(4) 0.0318(14) Uani 1 1 d . . . . .
N5 N 2.2991(4) 0.7924(2) -0.6728(4) 0.0316(14) Uani 1 1 d . . . . .
C16 C 2.2206(6) 0.6384(3) -0.8441(5) 0.0329(18) Uani 1 1 d . . . . .
C49 C 2.2784(5) 0.7044(2) -0.6324(4) 0.0278(16) Uani 1 1 d . . . . .
C5 C 2.4334(6) 0.7547(2) -0.8613(5) 0.0281(16) Uani 1 1 d . . . . .
C4 C 2.5360(6) 0.7596(2) -0.8926(5) 0.0363(18) Uani 1 1 d . . . . .
C19 C 2.0763(5) 0.6754(2) -0.7975(4) 0.0274(15) Uani 1 1 d . . . . .
C44 C 2.3249(6) 0.7332(2) -0.5660(5) 0.0310(16) Uani 1 1 d . . . . .
C3 C 2.6201(6) 0.7384(3) -0.8438(6) 0.042(2) Uani 1 1 d . . . . .
H3A H 2.691325 0.740924 -0.862090 0.051 Uiso 1 1 calc R U . . .
C6 C 2.5500(6) 0.7853(3) -0.9718(5) 0.045(2) Uani 1 1 d . . . . .
H6A H 2.619819 0.789619 -0.992088 0.054 Uiso 1 1 calc R U . . .
C23 C 1.9408(6) 0.7919(3) -0.6843(5) 0.0374(18) Uani 1 1 d . . . . .
C41 C 2.3031(5) 0.8406(3) -0.6838(5) 0.0362(18) Uani 1 1 d . . . . .
C17 C 2.1414(6) 0.6063(3) -0.8669(5) 0.0395(18) Uani 1 1 d . . . . .
N4 N 1.8982(5) 0.8313(2) -0.6470(5) 0.0421(16) Uani 1 1 d . . . . .
C24 C 1.8719(6) 0.7565(3) -0.7131(6) 0.041(2) Uani 1 1 d . . . . .
H24A H 1.797032 0.758914 -0.706946 0.050 Uiso 1 1 calc R U . . .
C18 C 2.1662(8) 0.5651(3) -0.9084(6) 0.054(2) Uani 1 1 d . . . . .
H18A H 2.111370 0.543627 -0.924191 0.064 Uiso 1 1 calc R U . . .
C45 C 2.3673(6) 0.7151(3) -0.4862(5) 0.0362(17) Uani 1 1 d . . . . .
H45A H 2.398284 0.735030 -0.442233 0.043 Uiso 1 1 calc R U . . .
C22 C 2.0501(5) 0.7873(3) -0.6915(5) 0.0313(16) Uani 1 1 d . . . . .
H22A H 2.095940 0.811588 -0.671192 0.038 Uiso 1 1 calc R U . . .
N6 N 2.3092(5) 0.5922(2) -0.5199(5) 0.0438(16) Uani 1 1 d . . . . .
C7 C 2.4652(7) 0.8034(3) -1.0182(6) 0.049(2) Uani 1 1 d . . . . .
H7A H 2.476110 0.819626 -1.071470 0.059 Uiso 1 1 calc R U . . .
C9 C 2.3593(6) 0.7985(3) -0.9884(5) 0.0382(18) Uani 1 1 d . . . . .
C48 C 2.2713(6) 0.6579(3) -0.6153(5) 0.0309(17) Uani 1 1 d . . . . .
H48A H 2.236339 0.638188 -0.657638 0.037 Uiso 1 1 calc R U . . .
C26 C 1.9666(6) 0.8627(3) -0.5988(5) 0.0387(18) Uani 1 1 d . . . . .
C8 C 2.3436(5) 0.7752(2) -0.9104(5) 0.0284(16) Uani 1 1 d . . . . .
C42 C 2.3369(6) 0.8635(3) -0.6062(6) 0.047(2) Uani 1 1 d . . . . .
C14 C 2.3480(9) 0.5871(3) -0.8982(7) 0.060(3) Uani 1 1 d . . . . .
H14A H 2.420198 0.579047 -0.907276 0.072 Uiso 1 1 calc R U . . .
C57 C 2.1296(8) 0.5728(4) -0.5750(9) 0.071(3) Uani 1 1 d . . . . .
H57A H 2.102496 0.598659 -0.545102 0.085 Uiso 1 1 calc R U . . .
C46 C 2.3643(6) 0.6685(3) -0.4714(5) 0.0374(18) Uani 1 1 d . . . . .
H46A H 2.395017 0.655865 -0.418003 0.045 Uiso 1 1 calc R U . . .
C10 C 2.2688(7) 0.8169(3) -1.0344(5) 0.050(2) Uani 1 1 d . . . . .
H10A H 2.276264 0.833618 -1.087716 0.060 Uiso 1 1 calc R U . . .
C31 C 2.0279(7) 0.8479(3) -0.5258(6) 0.048(2) Uani 1 1 d . . . . .
H31A H 2.022907 0.816768 -0.507076 0.058 Uiso 1 1 calc R U . . .
C47 C 2.3151(6) 0.6396(3) -0.5362(5) 0.0339(17) Uani 1 1 d . . . . .
C32 C 1.7900(6) 0.8448(3) -0.6680(6) 0.042(2) Uani 1 1 d . . . . .
C51 C 2.4972(7) 0.5723(3) -0.4926(7) 0.061(3) Uani 1 1 d . . . . .
H51A H 2.512233 0.587909 -0.545717 0.073 Uiso 1 1 calc R U . . .
C15 C 2.3273(6) 0.6285(3) -0.8587(5) 0.0424(19) Uani 1 1 d . . . . .
H15A H 2.382996 0.649480 -0.842248 0.051 Uiso 1 1 calc R U . . .
C50 C 2.3943(7) 0.5713(3) -0.4651(5) 0.044(2) Uani 1 1 d . . . . .
C27 C 1.9746(7) 0.9080(3) -0.6258(6) 0.052(2) Uani 1 1 d . . . . .
H27A H 1.933108 0.918856 -0.675869 0.062 Uiso 1 1 calc R U . . .
P1 P 1.7082(3) 0.58021(8) -0.71235(19) 0.0667(8) Uani 1 1 d . . . . .
C40 C 2.2765(6) 0.8656(3) -0.7587(8) 0.053(3) Uani 1 1 d . . . . .
H40A H 2.252353 0.850515 -0.811696 0.064 Uiso 1 1 calc R U . . .
C53 C 2.5523(12) 0.5280(4) -0.3672(9) 0.085(4) Uani 1 1 d . . . . .
H53A H 2.607471 0.512359 -0.333870 0.101 Uiso 1 1 calc R U . . .
C30 C 2.0961(7) 0.8775(3) -0.4799(6) 0.058(2) Uani 1 1 d . . . . .
H30A H 2.137661 0.867140 -0.429554 0.069 Uiso 1 1 calc R U . . .
C62 C 1.7250(7) 0.8572(4) -0.6029(6) 0.059(3) Uani 1 1 d . . . . .
H62A H 1.750527 0.856277 -0.542719 0.071 Uiso 1 1 calc R U . . .
C28 C 2.0437(8) 0.9374(3) -0.5791(7) 0.059(2) Uani 1 1 d . . . . .
H28A H 2.049279 0.968571 -0.597416 0.071 Uiso 1 1 calc R U . . .
C37 C 2.3447(7) 0.9114(3) -0.6037(8) 0.063(3) Uani 1 1 d . . . . .
H37A H 2.367714 0.927161 -0.551144 0.076 Uiso 1 1 calc R U . . .
C34 C 1.6482(8) 0.8626(4) -0.7754(7) 0.067(3) Uani 1 1 d . . . . .
H34A H 1.623040 0.864665 -0.835616 0.080 Uiso 1 1 calc R U . . .
C35 C 1.5841(7) 0.8739(4) -0.7114(8) 0.068(3) Uani 1 1 d . . . . .
H35A H 1.512970 0.883596 -0.725886 0.081 Uiso 1 1 calc R U . . .
C29 C 2.1032(7) 0.9226(3) -0.5080(7) 0.062(3) Uani 1 1 d . . . . .
H29A H 2.150389 0.943262 -0.476997 0.074 Uiso 1 1 calc R U . . .
C38 C 2.3174(7) 0.9350(3) -0.6810(10) 0.075(3) Uani 1 1 d . . . . .
H38A H 2.321422 0.967590 -0.681283 0.090 Uiso 1 1 calc R U . . .
C36 C 1.6204(7) 0.8715(4) -0.6247(7) 0.079(4) Uani 1 1 d . . . . .
H36A H 1.574403 0.879523 -0.579114 0.095 Uiso 1 1 calc R U . . .
C54 C 2.4533(11) 0.5269(3) -0.3380(7) 0.073(3) Uani 1 1 d . . . . .
H54A H 2.438793 0.511398 -0.284592 0.088 Uiso 1 1 calc R U . . .
C39 C 2.2850(6) 0.9126(3) -0.7564(9) 0.066(3) Uani 1 1 d . . . . .
H39A H 2.267999 0.929830 -0.808578 0.079 Uiso 1 1 calc R U . . .
C11 C 2.1703(8) 0.8106(4) -1.0020(6) 0.049(3) Uani 1 1 d . . . . .
H11A H 2.108557 0.822230 -1.033460 0.059 Uiso 1 1 calc R U . . .
C55 C 2.3708(9) 0.5494(3) -0.3882(6) 0.063(3) Uani 1 1 d . . . . .
H55A H 2.299792 0.549316 -0.368953 0.076 Uiso 1 1 calc R U . . .
C61 C 2.2753(9) 0.5255(4) -0.6142(7) 0.065(3) Uani 1 1 d . . . . .
H61A H 2.349698 0.519023 -0.612121 0.078 Uiso 1 1 calc R U . . .
C52 C 2.5784(9) 0.5509(4) -0.4443(10) 0.090(4) Uani 1 1 d . . . . .
H52A H 2.649861 0.551711 -0.462642 0.108 Uiso 1 1 calc R U . . .
F6 F 1.7603(13) 0.6217(2) -0.7565(15) 0.180(5) Uani 1 1 d . . . . .
F5 F 1.6392(5) 0.6154(2) -0.6605(5) 0.0886(19) Uani 1 1 d . . . . .
F4 F 1.6223(8) 0.5782(4) -0.7868(5) 0.149(4) Uani 1 1 d . . . . .
F3 F 1.7786(8) 0.5456(2) -0.7649(8) 0.144(4) Uani 1 1 d . . . . .
F2 F 1.6488(11) 0.5394(3) -0.6718(7) 0.187(6) Uani 1 1 d . . . . .
C60 C 2.2051(10) 0.4970(4) -0.6609(8) 0.082(3) Uani 1 1 d . . . . .
H60A H 2.231230 0.470577 -0.689709 0.099 Uiso 1 1 calc R U . . .
F1 F 1.7940(12) 0.5831(5) -0.6419(11) 0.302(12) Uani 1 1 d . . . . .
C59 C 2.0994(11) 0.5064(4) -0.6660(10) 0.099(5) Uani 1 1 d . . . . .
H59A H 2.051636 0.486808 -0.699071 0.119 Uiso 1 1 calc R U . . .
C58 C 2.0613(10) 0.5440(5) -0.6236(10) 0.097(4) Uani 1 1 d . . . . .
H58A H 1.986852 0.550448 -0.627586 0.117 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C21 2.021(9) . ?
Ir1 C49 2.027(7) . ?
Ir1 N3 2.065(6) . ?
Ir1 N5 2.070(6) . ?
Ir1 N2 2.144(6) . ?
Ir1 N1 2.152(9) . ?
S1 C19 1.717(7) . ?
S1 C17 1.734(8) . ?
S2 C43 1.722(10) . ?
S2 C42 1.723(10) . ?
C1 N1 1.336(12) . ?
C1 C2 1.384(14) . ?
C20 C25 1.379(14) . ?
C20 C21 1.415(14) . ?
C20 C19 1.426(12) . ?
N1 C5 1.355(11) . ?
C21 C22 1.384(12) . ?
N3 C19 1.319(8) . ?
N3 C16 1.405(9) . ?
C2 C3 1.356(14) . ?
C25 C24 1.376(15) . ?
C33 C34 1.376(18) . ?
C33 C32 1.382(18) . ?
C13 C18 1.332(14) . ?
C13 C14 1.400(15) . ?
C56 C61 1.379(15) . ?
C56 C57 1.383(14) . ?
C56 N6 1.419(13) . ?
C43 N5 1.304(12) . ?
C43 C44 1.446(14) . ?
C12 N2 1.343(11) . ?
C12 C11 1.395(14) . ?
N2 C8 1.354(9) . ?
N5 C41 1.411(9) . ?
C16 C17 1.393(11) . ?
C16 C15 1.396(10) . ?
C49 C48 1.381(10) . ?
C49 C44 1.409(10) . ?
C5 C4 1.400(10) . ?
C5 C8 1.445(10) . ?
C4 C3 1.399(11) . ?
C4 C6 1.429(12) . ?
C44 C45 1.396(10) . ?
C6 C7 1.350(11) . ?
C23 C22 1.385(10) . ?
C23 N4 1.396(9) . ?
C23 C24 1.398(11) . ?
C41 C40 1.374(13) . ?
C41 C42 1.396(12) . ?
C17 C18 1.394(11) . ?
N4 C26 1.427(9) . ?
N4 C32 1.430(9) . ?
C45 C46 1.375(11) . ?
N6 C47 1.403(10) . ?
N6 C50 1.450(10) . ?
C7 C9 1.429(11) . ?
C9 C8 1.385(10) . ?
C9 C10 1.405(11) . ?
C48 C47 1.395(10) . ?
C26 C31 1.381(11) . ?
C26 C27 1.384(11) . ?
C42 C37 1.398(12) . ?
C14 C15 1.376(12) . ?
C57 C58 1.382(16) . ?
C46 C47 1.409(11) . ?
C10 C11 1.363(13) . ?
C31 C30 1.377(12) . ?
C32 C62 1.358(11) . ?
C51 C52 1.370(14) . ?
C51 C50 1.376(12) . ?
C50 C55 1.371(12) . ?
C27 C28 1.385(13) . ?
P1 F1 1.477(9) . ?
P1 F4 1.518(8) . ?
P1 F6 1.539(11) . ?
P1 F2 1.545(9) . ?
P1 F5 1.573(7) . ?
P1 F3 1.579(7) . ?
C40 C39 1.369(11) . ?
C53 C54 1.338(17) . ?
C53 C52 1.397(17) . ?
C30 C29 1.381(14) . ?
C62 C36 1.397(13) . ?
C28 C29 1.348(14) . ?
C37 C38 1.382(16) . ?
C34 C35 1.330(14) . ?
C35 C36 1.368(14) . ?
C38 C39 1.357(16) . ?
C54 C55 1.411(13) . ?
C61 C60 1.376(14) . ?
C60 C59 1.350(16) . ?
C59 C58 1.366(18) . ?

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
C21 Ir1 C49 93.4(3) . . ?
C21 Ir1 N3 79.4(3) . . ?
C49 Ir1 N3 91.7(3) . . ?
C21 Ir1 N5 92.3(3) . . ?
C49 Ir1 N5 80.4(3) . . ?
N3 Ir1 N5 168.2(2) . . ?
C21 Ir1 N2 95.8(3) . . ?
C49 Ir1 N2 170.8(2) . . ?
N3 Ir1 N2 90.9(2) . . ?
N5 Ir1 N2 98.4(2) . . ?
C21 Ir1 N1 172.7(4) . . ?
C49 Ir1 N1 93.5(3) . . ?
N3 Ir1 N1 102.7(2) . . ?
N5 Ir1 N1 86.6(3) . . ?
N2 Ir1 N1 77.3(3) . . ?
C19 S1 C17 89.3(4) . . ?
C43 S2 C42 88.7(5) . . ?
N1 C1 C2 122.3(10) . . ?
C25 C20 C21 120.1(9) . . ?
C25 C20 C19 126.4(9) . . ?
C21 C20 C19 113.5(8) . . ?
C1 N1 C5 117.5(8) . . ?
C1 N1 Ir1 128.7(7) . . ?
C5 N1 Ir1 113.6(6) . . ?
C22 C21 C20 117.8(8) . . ?
C22 C21 Ir1 127.5(7) . . ?
C20 C21 Ir1 114.6(7) . . ?
C19 N3 C16 111.0(6) . . ?
C19 N3 Ir1 114.5(4) . . ?
C16 N3 Ir1 134.2(5) . . ?
C3 C2 C1 120.5(9) . . ?
C24 C25 C20 121.8(10) . . ?
C34 C33 C32 121.2(13) . . ?
C18 C13 C14 119.8(10) . . ?
C61 C56 C57 119.3(11) . . ?
C61 C56 N6 120.7(9) . . ?
C57 C56 N6 120.0(11) . . ?
N5 C43 C44 119.1(8) . . ?
N5 C43 S2 116.7(8) . . ?
C44 C43 S2 124.2(8) . . ?
N2 C12 C11 121.5(10) . . ?
C12 N2 C8 118.5(7) . . ?
C12 N2 Ir1 127.3(6) . . ?
C8 N2 Ir1 114.2(5) . . ?
C43 N5 C41 110.6(7) . . ?
C43 N5 Ir1 113.2(6) . . ?
C41 N5 Ir1 136.0(5) . . ?
C17 C16 C15 119.9(7) . . ?
C17 C16 N3 113.1(7) . . ?
C15 C16 N3 127.0(7) . . ?
C48 C49 C44 118.4(6) . . ?
C48 C49 Ir1 127.5(6) . . ?
C44 C49 Ir1 113.5(5) . . ?
N1 C5 C4 123.4(7) . . ?
N1 C5 C8 117.4(7) . . ?
C4 C5 C8 119.2(7) . . ?
C3 C4 C5 117.1(7) . . ?
C3 C4 C6 123.5(7) . . ?
C5 C4 C6 119.4(7) . . ?
N3 C19 C20 117.9(6) . . ?
N3 C19 S1 115.8(5) . . ?
C20 C19 S1 126.3(6) . . ?
C45 C44 C49 121.2(7) . . ?
C45 C44 C43 125.5(7) . . ?
C49 C44 C43 113.2(7) . . ?
C2 C3 C4 119.2(8) . . ?
C7 C6 C4 120.8(7) . . ?
C22 C23 N4 120.6(7) . . ?
C22 C23 C24 120.2(7) . . ?
N4 C23 C24 119.2(7) . . ?
C40 C41 C42 119.4(8) . . ?
C40 C41 N5 128.0(7) . . ?
C42 C41 N5 112.6(7) . . ?
C16 C17 C18 121.0(8) . . ?
C16 C17 S1 110.8(6) . . ?
C18 C17 S1 128.2(7) . . ?
C23 N4 C26 119.9(6) . . ?
C23 N4 C32 120.8(6) . . ?
C26 N4 C32 118.5(6) . . ?
C25 C24 C23 118.5(8) . . ?
C13 C18 C17 119.5(9) . . ?
C46 C45 C44 120.0(7) . . ?
C23 C22 C21 121.6(7) . . ?
C47 N6 C56 121.5(7) . . ?
C47 N6 C50 118.0(6) . . ?
C56 N6 C50 118.9(7) . . ?
C6 C7 C9 121.1(7) . . ?
C8 C9 C10 117.6(7) . . ?
C8 C9 C7 119.4(7) . . ?
C10 C9 C7 123.0(7) . . ?
C49 C48 C47 120.5(7) . . ?
C31 C26 C27 119.2(8) . . ?
C31 C26 N4 120.2(7) . . ?
C27 C26 N4 120.5(7) . . ?
N2 C8 C9 123.0(7) . . ?
N2 C8 C5 117.0(6) . . ?
C9 C8 C5 120.0(6) . . ?
C41 C42 C37 121.0(9) . . ?
C41 C42 S2 111.4(6) . . ?
C37 C42 S2 127.6(8) . . ?
C15 C14 C13 122.7(9) . . ?
C58 C57 C56 119.2(12) . . ?
C45 C46 C47 119.2(7) . . ?
C11 C10 C9 119.6(8) . . ?
C30 C31 C26 120.8(8) . . ?
C48 C47 N6 120.2(7) . . ?
C48 C47 C46 120.6(7) . . ?
N6 C47 C46 119.1(7) . . ?
C62 C32 C33 118.3(10) . . ?
C62 C32 N4 120.5(8) . . ?
C33 C32 N4 121.0(9) . . ?
C52 C51 C50 120.8(11) . . ?
C14 C15 C16 116.9(8) . . ?
C55 C50 C51 120.7(9) . . ?
C55 C50 N6 119.8(8) . . ?
C51 C50 N6 119.5(8) . . ?
C28 C27 C26 119.3(9) . . ?
F1 P1 F4 178.1(10) . . ?
F1 P1 F6 87.7(12) . . ?
F4 P1 F6 90.5(10) . . ?
F1 P1 F2 96.0(10) . . ?
F4 P1 F2 85.8(7) . . ?
F6 P1 F2 176.0(10) . . ?
F1 P1 F5 90.1(6) . . ?
F4 P1 F5 90.5(5) . . ?
F6 P1 F5 87.9(5) . . ?
F2 P1 F5 90.7(5) . . ?
F1 P1 F3 89.7(7) . . ?
F4 P1 F3 89.7(6) . . ?
F6 P1 F3 91.2(5) . . ?
F2 P1 F3 90.2(5) . . ?
F5 P1 F3 179.1(4) . . ?
C39 C40 C41 119.5(11) . . ?
C54 C53 C52 123.2(11) . . ?
C31 C30 C29 119.1(9) . . ?
C32 C62 C36 119.9(9) . . ?
C29 C28 C27 121.0(9) . . ?
C38 C37 C42 117.2(10) . . ?
C35 C34 C33 120.2(11) . . ?
C34 C35 C36 120.1(9) . . ?
C28 C29 C30 120.5(9) . . ?
C39 C38 C37 121.6(9) . . ?
C35 C36 C62 120.2(9) . . ?
C53 C54 C55 118.5(11) . . ?
C38 C39 C40 121.2(11) . . ?
C10 C11 C12 119.8(9) . . ?
C50 C55 C54 119.3(11) . . ?
C60 C61 C56 120.2(11) . . ?
C51 C52 C53 117.5(12) . . ?
C59 C60 C61 120.5(12) . . ?
C60 C59 C58 120.0(11) . . ?
C59 C58 C57 120.8(12) . . ?

_refine_diff_density_max         0.916
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.075

