# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_cliv012
_database_code_depnum_ccdc_archive 'CCDC 1986267'
loop_
_audit_author_name
_audit_author_address
'RongHuei Yi'
;Providence University department of Applied Chemistry
Taiwan
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        CL-IV-012
_chemical_name_common            ?
_chemical_formula_moiety         'C58 H34 Ir N6, F6 P'
_chemical_formula_sum            'C58 H34 F6 Ir N6 P'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            ?
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         1152.08

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'
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                   11.6607(18)
_cell_length_b                   15.168(2)
_cell_length_c                   16.304(3)
_cell_angle_alpha                75.403(5)
_cell_angle_beta                 85.538(5)
_cell_angle_gamma                79.408(5)
_cell_volume                     2741.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      3.023
_cell_measurement_theta_max      28.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.526
_shelx_estimated_absorpt_T_min   0.417
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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            51672
_diffrn_reflns_av_unetI/netI     0.1201
_diffrn_reflns_av_R_equivalents  0.1339
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.817
_diffrn_reflns_theta_max         28.080
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13138
_reflns_number_gt                8452
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0821P)²+10.9677P] 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         13138
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1797
_refine_ls_wR_factor_gt          0.1453
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.36963(3) 0.76631(2) 0.22599(2) 0.03265(11) Uani 1 1 d . . . . .
N1 N 0.3715(5) 0.8799(4) 0.1233(4) 0.0257(13) Uani 1 1 d . . . . .
N2 N 0.3253(6) 1.0160(5) -0.0299(4) 0.0380(16) Uani 1 1 d . . . . .
N3 N 0.3871(5) 0.6422(4) 0.3174(4) 0.0292(14) Uani 1 1 d . . . . .
N4 N 0.4500(5) 0.4602(5) 0.4187(4) 0.0374(16) Uani 1 1 d . . . . .
N5 N 0.3044(5) 0.8479(4) 0.3172(4) 0.0303(14) Uani 1 1 d . . . . .
N6 N 0.1778(5) 0.8084(5) 0.2040(4) 0.0298(14) Uani 1 1 d . . . . .
C1 C 0.3736(6) 0.9707(5) 0.1203(5) 0.0321(17) Uani 1 1 d . . . . .
C2 C 0.4051(7) 0.9988(5) 0.1900(5) 0.0329(17) Uani 1 1 d . . . . .
H2B H 0.4259 0.9542 0.2413 0.039 Uiso 1 1 calc R U . . .
C3 C 0.4061(8) 1.0888(6) 0.1844(6) 0.049(2) Uani 1 1 d . . . . .
H3A H 0.4296 1.1068 0.2314 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3727(9) 1.1567(7) 0.1097(6) 0.051(2) Uani 1 1 d . . . . .
H4B H 0.3693 1.2202 0.1081 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3453(7) 1.1319(6) 0.0397(6) 0.042(2) Uani 1 1 d . . . . .
H5A H 0.3247 1.1779 -0.0108 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3475(7) 1.0379(6) 0.0422(5) 0.0365(19) Uani 1 1 d . . . . .
C7 C 0.3361(6) 0.9267(6) -0.0271(5) 0.0359(19) Uani 1 1 d . . . . .
C8 C 0.3221(8) 0.8958(7) -0.1040(5) 0.047(2) Uani 1 1 d . . . . .
C9 C 0.2926(8) 0.9625(7) -0.1805(5) 0.049(2) Uani 1 1 d . . . . .
H9A H 0.2794 1.0265 -0.1817 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2833(10) 0.9345(8) -0.2530(7) 0.068(3) Uani 1 1 d . . . . .
H10A H 0.2620 0.9794 -0.3040 0.082 Uiso 1 1 calc R U . . .
C11 C 0.3043(12) 0.8421(9) -0.2529(7) 0.075(4) Uani 1 1 d . . . . .
H11A H 0.2990 0.8239 -0.3039 0.091 Uiso 1 1 calc R U . . .
C12 C 0.3330(11) 0.7757(8) -0.1787(6) 0.064(3) Uani 1 1 d . . . . .
H12A H 0.3477 0.7122 -0.1795 0.077 Uiso 1 1 calc R U . . .
C13 C 0.3408(8) 0.8005(7) -0.1023(6) 0.048(2) Uani 1 1 d . . . . .
C14 C 0.3721(7) 0.7317(6) -0.0228(5) 0.0382(19) Uani 1 1 d . . . . .
C15 C 0.3928(8) 0.6365(7) -0.0168(6) 0.049(2) Uani 1 1 d . . . . .
H15A H 0.3897 0.6135 -0.0655 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4183(8) 0.5755(6) 0.0625(6) 0.046(2) Uani 1 1 d . . . . .
H16A H 0.4335 0.5109 0.0664 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4220(7) 0.6060(6) 0.1348(5) 0.0348(18) Uani 1 1 d . . . . .
H17A H 0.4405 0.5623 0.1871 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3992(6) 0.6997(5) 0.1326(5) 0.0277(15) Uani 1 1 d . . . . .
C19 C 0.3760(6) 0.7598(5) 0.0512(5) 0.0328(17) Uani 1 1 d . . . . .
C20 C 0.3619(6) 0.8567(6) 0.0488(5) 0.0321(17) Uani 1 1 d . . . . .
C21 C 0.3034(6) 0.5939(6) 0.3605(5) 0.0322(17) Uani 1 1 d . . . . .
C22 C 0.1839(6) 0.6337(6) 0.3567(5) 0.0341(18) Uani 1 1 d . . . . .
H22A H 0.1604 0.6956 0.3253 0.041 Uiso 1 1 calc R U . . .
C23 C 0.1019(7) 0.5829(6) 0.3983(6) 0.046(2) Uani 1 1 d . . . . .
H23A H 0.0218 0.6104 0.3967 0.055 Uiso 1 1 calc R U . . .
C24 C 0.1349(7) 0.4901(6) 0.4436(7) 0.054(3) Uani 1 1 d . . . . .
H24A H 0.0769 0.4541 0.4685 0.065 Uiso 1 1 calc R U . . .
C25 C 0.2501(7) 0.4523(6) 0.4513(6) 0.049(2) Uani 1 1 d . . . . .
H25A H 0.2720 0.3917 0.4857 0.059 Uiso 1 1 calc R U . . .
C26 C 0.3373(7) 0.5020(6) 0.4091(5) 0.0359(18) Uani 1 1 d . . . . .
C27 C 0.5292(6) 0.5078(5) 0.3773(5) 0.0327(17) Uani 1 1 d . . . . .
C28 C 0.6529(7) 0.4661(6) 0.3829(5) 0.0389(19) Uani 1 1 d . . . . .
C29 C 0.6845(7) 0.3744(6) 0.4290(6) 0.047(2) Uani 1 1 d . . . . .
H29A H 0.6258 0.3404 0.4567 0.056 Uiso 1 1 calc R U . . .
C30 C 0.8005(8) 0.3331(7) 0.4346(7) 0.059(3) Uani 1 1 d . . . . .
H30A H 0.8219 0.2706 0.4649 0.071 Uiso 1 1 calc R U . . .
C31 C 0.8863(8) 0.3850(7) 0.3949(7) 0.059(3) Uani 1 1 d . . . . .
H31A H 0.9663 0.3578 0.4006 0.071 Uiso 1 1 calc R U . . .
C32 C 0.8571(7) 0.4736(7) 0.3483(6) 0.049(2) Uani 1 1 d . . . . .
H32A H 0.9166 0.5060 0.3196 0.059 Uiso 1 1 calc R U . . .
C33 C 0.7404(7) 0.5175(6) 0.3422(5) 0.0380(19) Uani 1 1 d . . . . .
C34 C 0.7064(6) 0.6129(6) 0.2933(5) 0.0343(18) Uani 1 1 d . . . . .
C35 C 0.7854(7) 0.6719(6) 0.2545(6) 0.044(2) Uani 1 1 d . . . . .
H35A H 0.8669 0.6512 0.2610 0.053 Uiso 1 1 calc R U . . .
C36 C 0.7448(7) 0.7604(6) 0.2069(6) 0.0398(19) Uani 1 1 d . . . . .
H36A H 0.7998 0.7989 0.1808 0.048 Uiso 1 1 calc R U . . .
C37 C 0.6268(6) 0.7947(6) 0.1960(5) 0.0345(18) Uani 1 1 d . . . . .
H37A H 0.6020 0.8552 0.1623 0.041 Uiso 1 1 calc R U . . .
C38 C 0.5449(6) 0.7397(5) 0.2349(5) 0.0278(15) Uani 1 1 d . . . . .
C39 C 0.5872(6) 0.6501(6) 0.2829(5) 0.0333(18) Uani 1 1 d . . . . .
C40 C 0.5003(6) 0.5989(5) 0.3272(5) 0.0295(16) Uani 1 1 d . . . . .
C41 C 0.3562(7) 0.8559(5) 0.3884(5) 0.0331(17) Uani 1 1 d . . . . .
C42 C 0.4676(7) 0.8037(6) 0.4109(5) 0.0395(19) Uani 1 1 d . . . . .
H42A H 0.5054 0.7629 0.3777 0.047 Uiso 1 1 calc R U . . .
C43 C 0.5211(8) 0.8108(7) 0.4789(6) 0.047(2) Uani 1 1 d . . . . .
H43A H 0.5947 0.7736 0.4939 0.056 Uiso 1 1 calc R U . . .
C44 C 0.4695(10) 0.8722(8) 0.5270(6) 0.056(3) Uani 1 1 d . . . . .
H44A H 0.5093 0.8776 0.5737 0.067 Uiso 1 1 calc R U . . .
C45 C 0.3626(10) 0.9245(8) 0.5081(7) 0.060(3) Uani 1 1 d . . . . .
H45A H 0.3278 0.9657 0.5418 0.072 Uiso 1 1 calc R U . . .
C46 C 0.3034(8) 0.9174(6) 0.4379(6) 0.043(2) Uani 1 1 d . . . . .
C47 C 0.1934(8) 0.9711(7) 0.4142(7) 0.054(2) Uani 1 1 d . . . . .
H47A H 0.1560 1.0133 0.4461 0.065 Uiso 1 1 calc R U . . .
C48 C 0.1422(8) 0.9625(6) 0.3470(6) 0.045(2) Uani 1 1 d . . . . .
H48A H 0.0677 0.9980 0.3315 0.053 Uiso 1 1 calc R U . . .
C49 C 0.1979(6) 0.9012(6) 0.2994(5) 0.0365(19) Uani 1 1 d . . . . .
C50 C 0.1394(6) 0.8877(6) 0.2273(5) 0.0333(18) Uani 1 1 d . . . . .
C51 C 0.0482(7) 0.9543(6) 0.1849(6) 0.046(2) Uani 1 1 d . . . . .
H51A H 0.0238 1.0108 0.2015 0.055 Uiso 1 1 calc R U . . .
C52 C -0.0039(7) 0.9376(7) 0.1213(6) 0.051(3) Uani 1 1 d . . . . .
H52A H -0.0618 0.9840 0.0906 0.062 Uiso 1 1 calc R U . . .
C53 C 0.0265(6) 0.8523(7) 0.0994(5) 0.044(2) Uani 1 1 d . . . . .
C54 C -0.0301(8) 0.8264(9) 0.0373(7) 0.060(3) Uani 1 1 d . . . . .
H54A H -0.0879 0.8703 0.0040 0.071 Uiso 1 1 calc R U . . .
C55 C -0.0028(10) 0.7404(10) 0.0250(8) 0.071(3) Uani 1 1 d . . . . .
H55A H -0.0397 0.7251 -0.0182 0.085 Uiso 1 1 calc R U . . .
C56 C 0.0789(9) 0.6736(9) 0.0748(7) 0.062(3) Uani 1 1 d . . . . .
H56A H 0.0929 0.6121 0.0682 0.074 Uiso 1 1 calc R U . . .
C57 C 0.1397(7) 0.6967(7) 0.1340(6) 0.044(2) Uani 1 1 d . . . . .
H57A H 0.1973 0.6517 0.1664 0.053 Uiso 1 1 calc R U . . .
C58 C 0.1160(7) 0.7860(6) 0.1457(5) 0.0376(19) Uani 1 1 d . . . . .
P P 0.8737(2) 0.82776(18) 0.4351(2) 0.0554(7) Uani 1 1 d . . . . .
F1 F 0.8835(5) 0.9347(4) 0.4121(4) 0.0666(16) Uani 1 1 d . . . . .
F2 F 0.7652(7) 0.8470(6) 0.3788(5) 0.104(3) Uani 1 1 d . . . . .
F3 F 0.8629(7) 0.7227(5) 0.4598(7) 0.120(4) Uani 1 1 d . . . . .
F4 F 0.9786(8) 0.8109(7) 0.4944(9) 0.182(7) Uani 1 1 d . . . . .
F5 F 0.9569(10) 0.8145(6) 0.3594(8) 0.165(6) Uani 1 1 d . . . . .
F6 F 0.7856(7) 0.8431(6) 0.5124(5) 0.096(2) 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
Ir C18 2.005(7) . ?
Ir C38 2.018(7) . ?
Ir N3 2.073(6) . ?
Ir N1 2.080(6) . ?
Ir N5 2.175(7) . ?
Ir N6 2.241(6) . ?
N1 C20 1.363(10) . ?
N1 C1 1.371(10) . ?
N2 C7 1.327(11) . ?
N2 C6 1.355(11) . ?
N3 C40 1.364(9) . ?
N3 C21 1.371(9) . ?
N4 C27 1.316(10) . ?
N4 C26 1.353(10) . ?
N5 C49 1.359(9) . ?
N5 C41 1.390(10) . ?
N6 C50 1.340(11) . ?
N6 C58 1.379(11) . ?
C1 C2 1.406(11) . ?
C1 C6 1.431(10) . ?
C2 C3 1.347(12) . ?
C2 H2B 0.9500 . ?
C3 C4 1.410(13) . ?
C3 H3A 0.9500 . ?
C4 C5 1.366(13) . ?
C4 H4B 0.9500 . ?
C5 C6 1.411(12) . ?
C5 H5A 0.9500 . ?
C7 C20 1.424(10) . ?
C7 C8 1.474(13) . ?
C8 C13 1.415(14) . ?
C8 C9 1.414(11) . ?
C9 C10 1.371(14) . ?
C9 H9A 0.9500 . ?
C10 C11 1.376(17) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(14) . ?
C11 H11A 0.9500 . ?
C12 C13 1.402(13) . ?
C12 H12A 0.9500 . ?
C13 C14 1.468(11) . ?
C14 C19 1.384(12) . ?
C14 C15 1.400(13) . ?
C15 C16 1.403(12) . ?
C15 H15A 0.9500 . ?
C16 C17 1.379(12) . ?
C16 H16A 0.9500 . ?
C17 C18 1.388(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.423(10) . ?
C19 C20 1.440(11) . ?
C21 C22 1.413(10) . ?
C21 C26 1.420(11) . ?
C22 C23 1.369(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.413(12) . ?
C23 H23A 0.9500 . ?
C24 C25 1.362(12) . ?
C24 H24A 0.9500 . ?
C25 C26 1.409(11) . ?
C25 H25A 0.9500 . ?
C27 C40 1.411(10) . ?
C27 C28 1.465(10) . ?
C28 C29 1.400(11) . ?
C28 C33 1.420(11) . ?
C29 C30 1.381(12) . ?
C29 H29A 0.9500 . ?
C30 C31 1.404(14) . ?
C30 H30A 0.9500 . ?
C31 C32 1.362(13) . ?
C31 H31A 0.9500 . ?
C32 C33 1.399(11) . ?
C32 H32A 0.9500 . ?
C33 C34 1.464(11) . ?
C34 C39 1.406(10) . ?
C34 C35 1.406(11) . ?
C35 C36 1.388(11) . ?
C35 H35A 0.9500 . ?
C36 C37 1.387(11) . ?
C36 H36A 0.9500 . ?
C37 C38 1.393(10) . ?
C37 H37A 0.9500 . ?
C38 C39 1.409(10) . ?
C39 C40 1.430(10) . ?
C41 C46 1.411(12) . ?
C41 C42 1.414(11) . ?
C42 C43 1.349(12) . ?
C42 H42A 0.9500 . ?
C43 C44 1.390(14) . ?
C43 H43A 0.9500 . ?
C44 C45 1.360(14) . ?
C44 H44A 0.9500 . ?
C45 C46 1.418(13) . ?
C45 H45A 0.9500 . ?
C46 C47 1.411(13) . ?
C47 C48 1.333(13) . ?
C47 H47A 0.9500 . ?
C48 C49 1.397(12) . ?
C48 H48A 0.9500 . ?
C49 C50 1.478(12) . ?
C50 C51 1.413(10) . ?
C51 C52 1.340(14) . ?
C51 H51A 0.9500 . ?
C52 C53 1.405(14) . ?
C52 H52A 0.9500 . ?
C53 C58 1.422(11) . ?
C53 C54 1.419(14) . ?
C54 C55 1.346(17) . ?
C54 H54A 0.9500 . ?
C55 C56 1.394(16) . ?
C55 H55A 0.9500 . ?
C56 C57 1.388(14) . ?
C56 H56A 0.9500 . ?
C57 C58 1.389(13) . ?
C57 H57A 0.9500 . ?
P F5 1.540(8) . ?
P F4 1.563(9) . ?
P F3 1.569(7) . ?
P F2 1.562(8) . ?
P F1 1.593(6) . ?
P F6 1.599(8) . ?

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
C18 Ir C38 84.8(3) . . ?
C18 Ir N3 91.3(3) . . ?
C38 Ir N3 80.6(3) . . ?
C18 Ir N1 81.2(3) . . ?
C38 Ir N1 93.8(3) . . ?
N3 Ir N1 171.0(2) . . ?
C18 Ir N5 169.0(3) . . ?
C38 Ir N5 105.8(3) . . ?
N3 Ir N5 93.4(2) . . ?
N1 Ir N5 94.9(2) . . ?
C18 Ir N6 94.0(3) . . ?
C38 Ir N6 173.8(3) . . ?
N3 Ir N6 105.6(2) . . ?
N1 Ir N6 80.0(2) . . ?
N5 Ir N6 75.1(2) . . ?
C20 N1 C1 118.0(6) . . ?
C20 N1 Ir 111.2(5) . . ?
C1 N1 Ir 130.7(5) . . ?
C7 N2 C6 116.6(7) . . ?
C40 N3 C21 116.7(6) . . ?
C40 N3 Ir 112.8(5) . . ?
C21 N3 Ir 130.0(5) . . ?
C27 N4 C26 116.5(6) . . ?
C49 N5 C41 115.9(7) . . ?
C49 N5 Ir 114.0(5) . . ?
C41 N5 Ir 130.0(5) . . ?
C50 N6 C58 118.7(6) . . ?
C50 N6 Ir 109.2(5) . . ?
C58 N6 Ir 126.9(5) . . ?
N1 C1 C2 122.2(7) . . ?
N1 C1 C6 118.3(7) . . ?
C2 C1 C6 119.4(7) . . ?
C3 C2 C1 120.3(8) . . ?
C3 C2 H2B 119.9 . . ?
C1 C2 H2B 119.9 . . ?
C2 C3 C4 121.0(9) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 120.5(9) . . ?
C5 C4 H4B 119.8 . . ?
C3 C4 H4B 119.8 . . ?
C4 C5 C6 120.1(8) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
N2 C6 C5 118.1(7) . . ?
N2 C6 C1 123.3(7) . . ?
C5 C6 C1 118.6(8) . . ?
N2 C7 C20 122.3(8) . . ?
N2 C7 C8 120.6(7) . . ?
C20 C7 C8 117.1(8) . . ?
C13 C8 C9 120.0(9) . . ?
C13 C8 C7 120.6(7) . . ?
C9 C8 C7 119.4(9) . . ?
C10 C9 C8 119.8(10) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C11 120.9(10) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C12 C11 C10 120.3(11) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 121.1(11) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C8 C13 C12 117.9(9) . . ?
C8 C13 C14 119.7(8) . . ?
C12 C13 C14 122.3(9) . . ?
C19 C14 C15 117.2(7) . . ?
C19 C14 C13 120.0(8) . . ?
C15 C14 C13 122.7(8) . . ?
C14 C15 C16 118.8(8) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
C17 C16 C15 122.3(8) . . ?
C17 C16 H16A 118.8 . . ?
C15 C16 H16A 118.8 . . ?
C16 C17 C18 121.0(8) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C17 C18 C19 115.3(7) . . ?
C17 C18 Ir 131.3(6) . . ?
C19 C18 Ir 112.6(5) . . ?
C14 C19 C18 125.2(7) . . ?
C14 C19 C20 120.1(7) . . ?
C18 C19 C20 114.6(7) . . ?
N1 C20 C7 120.5(8) . . ?
N1 C20 C19 117.3(6) . . ?
C7 C20 C19 122.1(8) . . ?
N3 C21 C22 121.1(7) . . ?
N3 C21 C26 119.5(6) . . ?
C22 C21 C26 119.4(7) . . ?
C23 C22 C21 119.8(7) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 120.9(8) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C25 C24 C23 119.8(8) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 121.0(8) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
N4 C26 C25 118.0(7) . . ?
N4 C26 C21 123.1(7) . . ?
C25 C26 C21 118.9(7) . . ?
N4 C27 C40 122.7(7) . . ?
N4 C27 C28 119.6(7) . . ?
C40 C27 C28 117.7(7) . . ?
C29 C28 C33 119.9(7) . . ?
C29 C28 C27 119.4(7) . . ?
C33 C28 C27 120.7(7) . . ?
C30 C29 C28 120.5(8) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C31 119.0(8) . . ?
C29 C30 H30A 120.5 . . ?
C31 C30 H30A 120.5 . . ?
C32 C31 C30 121.3(8) . . ?
C32 C31 H31A 119.3 . . ?
C30 C31 H31A 119.3 . . ?
C31 C32 C33 120.9(9) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C32 C33 C28 118.3(8) . . ?
C32 C33 C34 122.1(8) . . ?
C28 C33 C34 119.6(7) . . ?
C39 C34 C35 116.2(7) . . ?
C39 C34 C33 119.3(7) . . ?
C35 C34 C33 124.5(7) . . ?
C36 C35 C34 120.3(7) . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C35 C36 C37 122.3(7) . . ?
C35 C36 H36A 118.8 . . ?
C37 C36 H36A 118.8 . . ?
C36 C37 C38 119.6(7) . . ?
C36 C37 H37A 120.2 . . ?
C38 C37 H37A 120.2 . . ?
C37 C38 C39 117.5(7) . . ?
C37 C38 Ir 129.1(6) . . ?
C39 C38 Ir 113.3(5) . . ?
C34 C39 C38 124.0(7) . . ?
C34 C39 C40 120.3(7) . . ?
C38 C39 C40 115.6(6) . . ?
N3 C40 C27 121.4(7) . . ?
N3 C40 C39 116.4(6) . . ?
C27 C40 C39 122.1(7) . . ?
N5 C41 C46 122.3(7) . . ?
N5 C41 C42 119.6(7) . . ?
C46 C41 C42 118.1(8) . . ?
C43 C42 C41 121.1(9) . . ?
C43 C42 H42A 119.5 . . ?
C41 C42 H42A 119.5 . . ?
C42 C43 C44 120.7(9) . . ?
C42 C43 H43A 119.7 . . ?
C44 C43 H43A 119.7 . . ?
C45 C44 C43 120.8(9) . . ?
C45 C44 H44A 119.6 . . ?
C43 C44 H44A 119.6 . . ?
C44 C45 C46 119.7(9) . . ?
C44 C45 H45A 120.1 . . ?
C46 C45 H45A 120.1 . . ?
C41 C46 C47 118.1(8) . . ?
C41 C46 C45 119.5(8) . . ?
C47 C46 C45 122.4(9) . . ?
C48 C47 C46 120.0(9) . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C47 C48 C49 120.1(8) . . ?
C47 C48 H48A 120.0 . . ?
C49 C48 H48A 120.0 . . ?
N5 C49 C48 123.7(8) . . ?
N5 C49 C50 115.8(7) . . ?
C48 C49 C50 120.5(7) . . ?
N6 C50 C51 121.5(8) . . ?
N6 C50 C49 116.2(6) . . ?
C51 C50 C49 122.3(8) . . ?
C52 C51 C50 119.8(9) . . ?
C52 C51 H51A 120.1 . . ?
C50 C51 H51A 120.1 . . ?
C51 C52 C53 120.7(8) . . ?
C51 C52 H52A 119.7 . . ?
C53 C52 H52A 119.7 . . ?
C52 C53 C58 117.6(8) . . ?
C52 C53 C54 124.3(8) . . ?
C58 C53 C54 118.1(9) . . ?
C55 C54 C53 120.8(10) . . ?
C55 C54 H54A 119.6 . . ?
C53 C54 H54A 119.6 . . ?
C54 C55 C56 120.9(10) . . ?
C54 C55 H55A 119.5 . . ?
C56 C55 H55A 119.5 . . ?
C57 C56 C55 120.2(11) . . ?
C57 C56 H56A 119.9 . . ?
C55 C56 H56A 119.9 . . ?
C58 C57 C56 119.8(9) . . ?
C58 C57 H57A 120.1 . . ?
C56 C57 H57A 120.1 . . ?
N6 C58 C57 119.2(7) . . ?
N6 C58 C53 120.8(8) . . ?
C57 C58 C53 120.0(8) . . ?
F5 P F4 91.4(8) . . ?
F5 P F3 91.4(5) . . ?
F4 P F3 92.2(6) . . ?
F5 P F2 91.1(7) . . ?
F4 P F2 177.3(7) . . ?
F3 P F2 88.7(5) . . ?
F5 P F1 89.8(4) . . ?
F4 P F1 87.4(5) . . ?
F3 P F1 178.7(5) . . ?
F2 P F1 91.6(4) . . ?
F5 P F6 178.8(7) . . ?
F4 P F6 89.5(7) . . ?
F3 P F6 89.2(5) . . ?
F2 P F6 88.0(5) . . ?
F1 P F6 89.5(4) . . ?

_refine_diff_density_max         2.844
_refine_diff_density_min         -3.396
_refine_diff_density_rms         0.170


_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

