# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 2369644'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Choroba'
;University of Silesia
Poland
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_compound2           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE:  Some low-angle reflections are missing due to the beamstop. 
However, the data completeness is 99.6% to theta 27.75, 
which is fully sufficient for a good refinement of the structure.

;
_vrf_PLAT973_compound2           
;
PROBLEM: Check Calcd Positive Resid. Density on       Ir1       1.97 eA-3  
RESPONSE: This Alert is due to presence of residual density 
in the presence of heavy Ir atom, originating possibly 
from the absorption correction or Fourier truncation error.
;
# end Validation Reply Form
_audit_creation_date             2024-06-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H28 Ir N6, F6 P'
_chemical_formula_sum            'C43 H28 F6 Ir N6 P'
_chemical_formula_weight         965.88
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H26 N3 Ir1 P1 F6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   15.2609(5)
_cell_length_b                   15.7886(5)
_cell_length_c                   15.9948(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3853.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9499
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7510
_cell_measurement_theta_min      3.7270
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.465
_exptl_absorpt_coefficient_mu    3.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21048
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.510
_diffrn_reflns_theta_min         3.627
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  14.00   1.00   69.52    --  -10.84  85.00 -94.00   53
  2  ω    -82.00  29.00   1.00   69.52    --  -10.84 -19.00  90.00  111
  3  ω     10.00  44.00   1.00   69.52    --  -10.84  38.00  60.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0371777000
_diffrn_orient_matrix_UB_12      -0.0256853000
_diffrn_orient_matrix_UB_13      0.0081049000
_diffrn_orient_matrix_UB_21      0.0179060000
_diffrn_orient_matrix_UB_22      0.0115154000
_diffrn_orient_matrix_UB_23      -0.0393063000
_diffrn_orient_matrix_UB_31      0.0213795000
_diffrn_orient_matrix_UB_32      0.0350207000
_diffrn_orient_matrix_UB_33      0.0188582000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.801
_reflns_number_gt                7690
_reflns_number_total             9075
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.987
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 
;
 Flack x determined using 2836 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+1.0223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0962
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1), C2(H2), C3(H3), C6(H6), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26),
  C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
 C39(H39), C40(H40), C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.83669(2) -0.64576(2) -0.01153(2) 0.03634(10) Uani 1 1 d . . . . .
N1 N -0.8924(4) -0.5283(4) -0.0624(5) 0.0408(16) Uani 1 1 d . . . . .
N2 N -0.9434(5) -0.6880(5) -0.0904(4) 0.0402(17) Uani 1 1 d . . . . .
N3 N -1.1143(6) -0.4357(6) -0.2653(6) 0.072(3) Uani 1 1 d . . . . .
N4 N -1.1589(6) -0.5676(6) -0.2881(5) 0.069(2) Uani 1 1 d . . . . .
H4 H -1.187466 -0.609340 -0.309375 0.083 Uiso 1 1 calc R U . . .
N5 N -0.9200(5) -0.6795(4) 0.0859(5) 0.0382(16) Uani 1 1 d . . . . .
N6 N -0.7396(5) -0.6154(4) -0.0976(4) 0.0400(17) Uani 1 1 d . . . . .
C1 C -0.8657(6) -0.4493(6) -0.0487(6) 0.053(2) Uani 1 1 d . . . . .
H1 H -0.818348 -0.440607 -0.013140 0.063 Uiso 1 1 calc R U . . .
C2 C -0.9052(7) -0.3793(6) -0.0848(8) 0.061(3) Uani 1 1 d . . . . .
H2 H -0.885192 -0.325067 -0.072435 0.074 Uiso 1 1 calc R U . . .
C3 C -0.9727(7) -0.3900(6) -0.1380(7) 0.060(3) Uani 1 1 d . . . . .
H3 H -0.999919 -0.343142 -0.161883 0.072 Uiso 1 1 calc R U . . .
C4 C -1.0013(6) -0.4704(6) -0.1570(6) 0.049(2) Uani 1 1 d . . . . .
C5 C -1.0693(6) -0.4908(7) -0.2163(7) 0.051(2) Uani 1 1 d . . . . .
C6 C -1.1680(9) -0.4855(9) -0.3081(8) 0.088(4) Uani 1 1 d . . . . .
H6 H -1.207751 -0.465667 -0.347573 0.106 Uiso 1 1 calc R U . . .
C7 C -1.0961(6) -0.5726(7) -0.2282(6) 0.052(2) Uani 1 1 d . . . . .
C8 C -1.0591(5) -0.6434(7) -0.1859(5) 0.0456(19) Uani 1 1 d . . . . .
C9 C -1.0878(7) -0.7271(7) -0.1925(7) 0.058(3) Uani 1 1 d . . . . .
H9 H -1.135009 -0.741208 -0.226573 0.070 Uiso 1 1 calc R U . . .
C10 C -1.0444(7) -0.7884(7) -0.1471(8) 0.065(3) Uani 1 1 d . . . . .
H10 H -1.063001 -0.844485 -0.149060 0.078 Uiso 1 1 calc R U . . .
C11 C -0.9732(7) -0.7659(6) -0.0987(6) 0.049(2) Uani 1 1 d . . . . .
H11 H -0.944218 -0.808736 -0.069985 0.059 Uiso 1 1 calc R U . . .
C12 C -0.9885(6) -0.6265(5) -0.1316(5) 0.041(2) Uani 1 1 d . . . . .
C13 C -0.9600(6) -0.5391(6) -0.1178(5) 0.041(2) Uani 1 1 d . . . . .
C14 C -0.9816(5) -0.6283(6) 0.1269(5) 0.044(2) Uani 1 1 d . . . . .
C15 C -0.9892(7) -0.5422(7) 0.1053(6) 0.057(3) Uani 1 1 d . . . . .
H15 H -0.953470 -0.519977 0.063569 0.069 Uiso 1 1 calc R U . . .
C16 C -1.0483(8) -0.4909(9) 0.1448(8) 0.074(4) Uani 1 1 d . . . . .
H16 H -1.052464 -0.433965 0.130416 0.089 Uiso 1 1 calc R U . . .
C17 C -1.1025(8) -0.5246(10) 0.2068(9) 0.081(4) Uani 1 1 d . . . . .
H17 H -1.143853 -0.490049 0.232503 0.097 Uiso 1 1 calc R U . . .
C18 C -1.0957(8) -0.6057(10) 0.2296(8) 0.078(4) Uani 1 1 d . . . . .
H18 H -1.131790 -0.626437 0.271746 0.094 Uiso 1 1 calc R U . . .
C19 C -1.0347(6) -0.6605(9) 0.1911(7) 0.067(3) Uani 1 1 d . . . . .
C20 C -1.0240(8) -0.7452(9) 0.2129(9) 0.084(4) Uani 1 1 d . . . . .
H20 H -1.059083 -0.768160 0.254734 0.101 Uiso 1 1 calc R U . . .
C21 C -0.9643(8) -0.7948(7) 0.1752(8) 0.076(4) Uani 1 1 d . . . . .
H21 H -0.958222 -0.851220 0.190796 0.091 Uiso 1 1 calc R U . . .
C22 C -0.9106(6) -0.7602(6) 0.1116(6) 0.052(2) Uani 1 1 d . . . . .
C23 C -0.8393(7) -0.8072(5) 0.0727(6) 0.049(2) Uani 1 1 d . . . . .
C24 C -0.8191(8) -0.8919(6) 0.0906(8) 0.068(3) Uani 1 1 d . . . . .
H24 H -0.854517 -0.922625 0.126947 0.082 Uiso 1 1 calc R U . . .
C25 C -0.7484(9) -0.9292(7) 0.0552(8) 0.076(3) Uani 1 1 d . . . . .
H25 H -0.734745 -0.985130 0.067971 0.091 Uiso 1 1 calc R U . . .
C26 C -0.6967(7) -0.8844(6) 0.0002(8) 0.067(3) Uani 1 1 d . . . . .
H26 H -0.649119 -0.910545 -0.025397 0.081 Uiso 1 1 calc R U . . .
C27 C -0.7153(6) -0.8006(6) -0.0169(7) 0.053(2) Uani 1 1 d . . . . .
H27 H -0.677568 -0.769970 -0.051075 0.064 Uiso 1 1 calc R U . . .
C28 C -0.7899(5) -0.7606(5) 0.0158(5) 0.0414(18) Uani 1 1 d . . . . .
C29 C -0.7361(5) -0.6402(7) -0.1806(5) 0.0454(19) Uani 1 1 d . . . . .
C30 C -0.7843(6) -0.7091(7) -0.2099(6) 0.052(2) Uani 1 1 d . . . . .
H30 H -0.820731 -0.738374 -0.173361 0.063 Uiso 1 1 calc R U . . .
C31 C -0.7789(7) -0.7340(8) -0.2912(7) 0.067(3) Uani 1 1 d . . . . .
H31 H -0.809644 -0.781549 -0.309132 0.080 Uiso 1 1 calc R U . . .
C32 C -0.7274(8) -0.6887(9) -0.3480(7) 0.072(3) Uani 1 1 d . . . . .
H32 H -0.727297 -0.703322 -0.404312 0.086 Uiso 1 1 calc R U . . .
C33 C -0.6779(8) -0.6238(8) -0.3206(6) 0.070(3) Uani 1 1 d . . . . .
H33 H -0.642191 -0.595173 -0.358296 0.084 Uiso 1 1 calc R U . . .
C34 C -0.6788(6) -0.5983(6) -0.2364(6) 0.053(2) Uani 1 1 d . . . . .
C35 C -0.6257(7) -0.5336(8) -0.2062(7) 0.067(3) Uani 1 1 d . . . . .
H35 H -0.590675 -0.503266 -0.243125 0.080 Uiso 1 1 calc R U . . .
C36 C -0.6244(7) -0.5141(7) -0.1230(7) 0.059(3) Uani 1 1 d . . . . .
H36 H -0.586900 -0.472571 -0.102612 0.071 Uiso 1 1 calc R U . . .
C37 C -0.6810(5) -0.5583(6) -0.0687(6) 0.046(2) Uani 1 1 d . . . . .
C38 C -0.6830(5) -0.5464(5) 0.0214(6) 0.046(2) Uani 1 1 d . . . . .
C39 C -0.6238(7) -0.4945(6) 0.0658(8) 0.062(3) Uani 1 1 d . . . . .
H39 H -0.584268 -0.460538 0.036954 0.074 Uiso 1 1 calc R U . . .
C40 C -0.6247(8) -0.4942(8) 0.1504(8) 0.063(3) Uani 1 1 d . . . . .
H40 H -0.583694 -0.462089 0.179469 0.075 Uiso 1 1 calc R U . . .
C41 C -0.6861(6) -0.5411(6) 0.1939(7) 0.056(3) Uani 1 1 d . . . . .
H41 H -0.686168 -0.540529 0.252023 0.067 Uiso 1 1 calc R U . . .
C42 C -0.7476(6) -0.5892(6) 0.1511(6) 0.045(2) Uani 1 1 d . . . . .
H42 H -0.788722 -0.620296 0.181006 0.054 Uiso 1 1 calc R U . . .
C43 C -0.7489(5) -0.5916(5) 0.0639(5) 0.0389(19) Uani 1 1 d . . . . .
P1 P -0.6843(3) -0.2364(4) -0.1041(4) 0.1246(19) Uani 1 1 d . . . . .
F1 F -0.7796(8) -0.2116(7) -0.0845(16) 0.269(12) Uani 1 1 d . . . . .
F2 F -0.6991(7) -0.3126(6) -0.0484(7) 0.142(4) Uani 1 1 d . . . . .
F3 F -0.717(2) -0.2948(15) -0.1748(11) 0.347(16) Uani 1 1 d . . . . .
F4 F -0.6714(10) -0.1697(10) -0.1736(10) 0.211(7) Uani 1 1 d . . . . .
F5 F -0.6644(17) -0.1807(14) -0.0388(15) 0.329(15) Uani 1 1 d . . . . .
F6 F -0.5916(8) -0.2460(16) -0.1109(14) 0.313(15) 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
Ir1 N1 2.195(7) . ?
Ir1 N2 2.166(7) . ?
Ir1 N5 2.081(7) . ?
Ir1 N6 2.078(7) . ?
Ir1 C28 1.997(7) . ?
Ir1 C43 1.996(8) . ?
N1 C1 1.331(10) . ?
N1 C13 1.372(11) . ?
N2 C11 1.318(11) . ?
N2 C12 1.360(11) . ?
N3 C5 1.357(13) . ?
N3 C6 1.326(15) . ?
N4 H4 0.8600 . ?
N4 C6 1.343(15) . ?
N4 C7 1.357(12) . ?
N5 C14 1.403(11) . ?
N5 C22 1.346(11) . ?
N6 C29 1.386(11) . ?
N6 C37 1.351(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.346(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(13) . ?
C4 C5 1.443(14) . ?
C4 C13 1.403(13) . ?
C5 C7 1.368(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.423(15) . ?
C8 C9 1.398(15) . ?
C8 C12 1.410(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(16) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.463(12) . ?
C14 C15 1.406(14) . ?
C14 C19 1.403(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.396(19) . ?
C17 H17 0.9300 . ?
C17 C18 1.336(19) . ?
C18 H18 0.9300 . ?
C18 C19 1.413(16) . ?
C19 C20 1.392(18) . ?
C20 H20 0.9300 . ?
C20 C21 1.344(17) . ?
C21 H21 0.9300 . ?
C21 C22 1.416(14) . ?
C22 C23 1.456(13) . ?
C23 C24 1.402(12) . ?
C23 C28 1.392(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.354(16) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(16) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.403(12) . ?
C29 C30 1.393(14) . ?
C29 C34 1.413(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.362(14) . ?
C31 H31 0.9300 . ?
C31 C32 1.398(17) . ?
C32 H32 0.9300 . ?
C32 C33 1.346(16) . ?
C33 H33 0.9300 . ?
C33 C34 1.405(14) . ?
C34 C35 1.390(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.366(17) . ?
C36 H36 0.9300 . ?
C36 C37 1.410(13) . ?
C37 C38 1.454(13) . ?
C38 C39 1.412(13) . ?
C38 C43 1.407(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.353(16) . ?
C40 H40 0.9300 . ?
C40 C41 1.383(16) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(13) . ?
C42 H42 0.9300 . ?
C42 C43 1.395(13) . ?
P1 F1 1.538(14) . ?
P1 F2 1.515(10) . ?
P1 F3 1.540(17) . ?
P1 F4 1.544(13) . ?
P1 F5 1.399(18) . ?
P1 F6 1.427(14) . ?

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
N2 Ir1 N1 75.7(3) . . ?
N5 Ir1 N1 104.9(3) . . ?
N5 Ir1 N2 84.1(3) . . ?
N6 Ir1 N1 80.6(3) . . ?
N6 Ir1 N2 102.8(3) . . ?
N6 Ir1 N5 172.2(3) . . ?
C28 Ir1 N1 170.5(3) . . ?
C28 Ir1 N2 96.7(3) . . ?
C28 Ir1 N5 79.7(3) . . ?
C28 Ir1 N6 95.7(3) . . ?
C43 Ir1 N1 97.0(3) . . ?
C43 Ir1 N2 171.6(3) . . ?
C43 Ir1 N5 93.9(3) . . ?
C43 Ir1 N6 79.8(3) . . ?
C43 Ir1 C28 90.9(3) . . ?
C1 N1 Ir1 127.8(6) . . ?
C1 N1 C13 116.9(8) . . ?
C13 N1 Ir1 115.2(5) . . ?
C11 N2 Ir1 127.3(6) . . ?
C11 N2 C12 116.3(7) . . ?
C12 N2 Ir1 116.2(6) . . ?
C6 N3 C5 103.3(10) . . ?
C6 N4 H4 126.4 . . ?
C6 N4 C7 107.3(9) . . ?
C7 N4 H4 126.4 . . ?
C14 N5 Ir1 127.7(6) . . ?
C22 N5 Ir1 114.0(6) . . ?
C22 N5 C14 118.3(8) . . ?
C29 N6 Ir1 126.7(6) . . ?
C37 N6 Ir1 113.5(6) . . ?
C37 N6 C29 119.4(7) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(9) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(9) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(9) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 125.4(9) . . ?
C3 C4 C13 118.2(9) . . ?
C13 C4 C5 116.4(9) . . ?
N3 C5 C4 126.9(10) . . ?
N3 C5 C7 112.0(9) . . ?
C7 C5 C4 121.1(9) . . ?
N3 C6 N4 112.7(10) . . ?
N3 C6 H6 123.7 . . ?
N4 C6 H6 123.7 . . ?
N4 C7 C5 104.7(9) . . ?
N4 C7 C8 131.4(10) . . ?
C5 C7 C8 123.8(9) . . ?
C9 C8 C7 125.6(9) . . ?
C9 C8 C12 117.7(9) . . ?
C12 C8 C7 116.6(9) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.3(9) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(10) . . ?
C11 C10 H10 120.3 . . ?
N2 C11 C10 124.7(9) . . ?
N2 C11 H11 117.7 . . ?
C10 C11 H11 117.7 . . ?
N2 C12 C8 123.4(8) . . ?
N2 C12 C13 116.8(8) . . ?
C8 C12 C13 119.9(8) . . ?
N1 C13 C4 122.1(8) . . ?
N1 C13 C12 116.0(8) . . ?
C4 C13 C12 121.9(8) . . ?
N5 C14 C15 119.8(8) . . ?
C19 C14 N5 121.3(9) . . ?
C19 C14 C15 118.9(9) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(11) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(13) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(11) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.3(12) . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 118.5(12) . . ?
C20 C19 C14 117.7(10) . . ?
C20 C19 C18 123.8(12) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(11) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(11) . . ?
C22 C21 H21 120.3 . . ?
N5 C22 C21 121.5(9) . . ?
N5 C22 C23 115.5(8) . . ?
C21 C22 C23 122.9(9) . . ?
C24 C23 C22 124.3(10) . . ?
C28 C23 C22 114.5(7) . . ?
C28 C23 C24 121.2(10) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(11) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(10) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(10) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.7(10) . . ?
C28 C27 H27 119.2 . . ?
C23 C28 Ir1 115.4(6) . . ?
C23 C28 C27 116.5(8) . . ?
C27 C28 Ir1 128.1(7) . . ?
N6 C29 C30 121.4(8) . . ?
N6 C29 C34 119.8(9) . . ?
C30 C29 C34 118.7(8) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(10) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(11) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(10) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.6(10) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C29 118.5(10) . . ?
C35 C34 C29 119.0(9) . . ?
C35 C34 C33 122.5(10) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(10) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.7 . . ?
C35 C36 C37 118.6(10) . . ?
C37 C36 H36 120.7 . . ?
N6 C37 C36 121.7(9) . . ?
N6 C37 C38 114.3(8) . . ?
C36 C37 C38 124.0(9) . . ?
C39 C38 C37 124.1(9) . . ?
C43 C38 C37 115.3(7) . . ?
C43 C38 C39 120.5(9) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(10) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.5(10) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(10) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.2(9) . . ?
C43 C42 H42 119.4 . . ?
C38 C43 Ir1 113.9(6) . . ?
C42 C43 Ir1 128.7(7) . . ?
C42 C43 C38 117.3(8) . . ?
F1 P1 F3 89.9(14) . . ?
F1 P1 F4 95.4(9) . . ?
F2 P1 F1 86.6(8) . . ?
F2 P1 F3 84.8(9) . . ?
F2 P1 F4 170.0(10) . . ?
F3 P1 F4 85.4(10) . . ?
F5 P1 F1 83.9(14) . . ?
F5 P1 F2 95.3(12) . . ?
F5 P1 F3 173.8(18) . . ?
F5 P1 F4 94.7(12) . . ?
F5 P1 F6 84.7(13) . . ?
F6 P1 F1 168.5(15) . . ?
F6 P1 F2 96.2(9) . . ?
F6 P1 F3 101.4(18) . . ?
F6 P1 F4 83.7(9) . . ?

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
Ir1 N1 C1 C2 179.3(8) . . . . ?
Ir1 N1 C13 C4 -178.7(7) . . . . ?
Ir1 N1 C13 C12 3.2(10) . . . . ?
Ir1 N2 C11 C10 176.7(8) . . . . ?
Ir1 N2 C12 C8 179.4(6) . . . . ?
Ir1 N2 C12 C13 -0.1(10) . . . . ?
Ir1 N5 C14 C15 -2.8(11) . . . . ?
Ir1 N5 C14 C19 178.9(7) . . . . ?
Ir1 N5 C22 C21 -177.7(9) . . . . ?
Ir1 N5 C22 C23 5.3(11) . . . . ?
Ir1 N6 C29 C30 -19.3(12) . . . . ?
Ir1 N6 C29 C34 164.3(6) . . . . ?
Ir1 N6 C37 C36 -163.8(7) . . . . ?
Ir1 N6 C37 C38 15.3(10) . . . . ?
N1 C1 C2 C3 -1.5(17) . . . . ?
N2 C12 C13 N1 -2.1(12) . . . . ?
N2 C12 C13 C4 179.8(8) . . . . ?
N3 C5 C7 N4 1.2(13) . . . . ?
N3 C5 C7 C8 179.0(9) . . . . ?
N4 C7 C8 C9 -6.9(18) . . . . ?
N4 C7 C8 C12 174.5(10) . . . . ?
N5 C14 C15 C16 -179.6(9) . . . . ?
N5 C14 C19 C18 -179.7(9) . . . . ?
N5 C14 C19 C20 0.2(15) . . . . ?
N5 C22 C23 C24 -179.5(10) . . . . ?
N5 C22 C23 C28 1.5(13) . . . . ?
N6 C29 C30 C31 -178.6(9) . . . . ?
N6 C29 C34 C33 -178.8(9) . . . . ?
N6 C29 C34 C35 1.2(14) . . . . ?
N6 C37 C38 C39 175.4(8) . . . . ?
N6 C37 C38 C43 -3.9(12) . . . . ?
C1 N1 C13 C4 -1.7(13) . . . . ?
C1 N1 C13 C12 -179.7(8) . . . . ?
C1 C2 C3 C4 -0.8(17) . . . . ?
C2 C3 C4 C5 -176.2(10) . . . . ?
C2 C3 C4 C13 1.7(16) . . . . ?
C3 C4 C5 N3 2.4(17) . . . . ?
C3 C4 C5 C7 -177.0(11) . . . . ?
C3 C4 C13 N1 -0.5(14) . . . . ?
C3 C4 C13 C12 177.5(9) . . . . ?
C4 C5 C7 N4 -179.3(9) . . . . ?
C4 C5 C7 C8 -1.6(16) . . . . ?
C5 N3 C6 N4 0.2(15) . . . . ?
C5 C4 C13 N1 177.7(8) . . . . ?
C5 C4 C13 C12 -4.4(13) . . . . ?
C5 C7 C8 C9 176.0(10) . . . . ?
C5 C7 C8 C12 -2.6(14) . . . . ?
C6 N3 C5 C4 179.7(11) . . . . ?
C6 N3 C5 C7 -0.9(13) . . . . ?
C6 N4 C7 C5 -1.1(13) . . . . ?
C6 N4 C7 C8 -178.5(11) . . . . ?
C7 N4 C6 N3 0.6(15) . . . . ?
C7 C8 C9 C10 180.0(10) . . . . ?
C7 C8 C12 N2 -176.3(8) . . . . ?
C7 C8 C12 C13 3.2(12) . . . . ?
C8 C9 C10 C11 -1.7(17) . . . . ?
C8 C12 C13 N1 178.4(7) . . . . ?
C8 C12 C13 C4 0.4(13) . . . . ?
C9 C8 C12 N2 5.0(13) . . . . ?
C9 C8 C12 C13 -175.6(9) . . . . ?
C9 C10 C11 N2 1.7(17) . . . . ?
C11 N2 C12 C8 -5.0(13) . . . . ?
C11 N2 C12 C13 175.5(8) . . . . ?
C12 N2 C11 C10 1.6(14) . . . . ?
C12 C8 C9 C10 -1.4(15) . . . . ?
C13 N1 C1 C2 2.7(14) . . . . ?
C13 C4 C5 N3 -175.6(10) . . . . ?
C13 C4 C5 C7 5.0(14) . . . . ?
C14 N5 C22 C21 3.5(14) . . . . ?
C14 N5 C22 C23 -173.6(8) . . . . ?
C14 C15 C16 C17 -0.6(17) . . . . ?
C14 C19 C20 C21 1(2) . . . . ?
C15 C14 C19 C18 2.0(14) . . . . ?
C15 C14 C19 C20 -178.1(11) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 C14 -0.8(18) . . . . ?
C17 C18 C19 C20 179.2(13) . . . . ?
C18 C19 C20 C21 -179.1(13) . . . . ?
C19 C14 C15 C16 -1.2(14) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 N5 -2.4(18) . . . . ?
C20 C21 C22 C23 174.5(12) . . . . ?
C21 C22 C23 C24 3.5(17) . . . . ?
C21 C22 C23 C28 -175.5(10) . . . . ?
C22 N5 C14 C15 175.9(9) . . . . ?
C22 N5 C14 C19 -2.4(13) . . . . ?
C22 C23 C24 C25 -176.1(11) . . . . ?
C22 C23 C28 Ir1 -7.9(11) . . . . ?
C22 C23 C28 C27 173.9(8) . . . . ?
C23 C24 C25 C26 -1.1(19) . . . . ?
C24 C23 C28 Ir1 173.1(8) . . . . ?
C24 C23 C28 C27 -5.1(14) . . . . ?
C24 C25 C26 C27 1.9(18) . . . . ?
C25 C26 C27 C28 -4.5(16) . . . . ?
C26 C27 C28 Ir1 -172.0(8) . . . . ?
C26 C27 C28 C23 6.0(14) . . . . ?
C28 C23 C24 C25 2.8(17) . . . . ?
C29 N6 C37 C36 9.2(13) . . . . ?
C29 N6 C37 C38 -171.6(8) . . . . ?
C29 C30 C31 C32 -2.7(16) . . . . ?
C29 C34 C35 C36 4.1(16) . . . . ?
C30 C29 C34 C33 4.7(13) . . . . ?
C30 C29 C34 C35 -175.3(9) . . . . ?
C30 C31 C32 C33 4.9(17) . . . . ?
C31 C32 C33 C34 -2.2(17) . . . . ?
C32 C33 C34 C29 -2.5(16) . . . . ?
C32 C33 C34 C35 177.4(11) . . . . ?
C33 C34 C35 C36 -175.8(10) . . . . ?
C34 C29 C30 C31 -2.1(14) . . . . ?
C34 C35 C36 C37 -2.9(16) . . . . ?
C35 C36 C37 N6 -3.9(15) . . . . ?
C35 C36 C37 C38 177.0(10) . . . . ?
C36 C37 C38 C39 -5.4(15) . . . . ?
C36 C37 C38 C43 175.2(9) . . . . ?
C37 N6 C29 C30 168.6(8) . . . . ?
C37 N6 C29 C34 -7.8(13) . . . . ?
C37 C38 C39 C40 -173.0(10) . . . . ?
C37 C38 C43 Ir1 -10.0(10) . . . . ?
C37 C38 C43 C42 173.5(8) . . . . ?
C38 C39 C40 C41 -3.2(16) . . . . ?
C39 C38 C43 Ir1 170.7(7) . . . . ?
C39 C38 C43 C42 -5.9(12) . . . . ?
C39 C40 C41 C42 0.0(16) . . . . ?
C40 C41 C42 C43 0.3(14) . . . . ?
C41 C42 C43 Ir1 -173.3(7) . . . . ?
C41 C42 C43 C38 2.7(12) . . . . ?
C43 C38 C39 C40 6.3(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.506
_oxdiff_exptl_absorpt_empirical_full_min 0.792
