# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_17110403_pl
_database_code_depnum_ccdc_archive 'CCDC 1812906'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;
_audit_creation_date             2017-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H31 Ir N5, F6 P'
_chemical_formula_sum            'C43 H31 F6 Ir N5 P'
_chemical_formula_weight         954.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.6047(3)
_cell_length_b                   14.1338(4)
_cell_length_c                   20.6321(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.500(2)
_cell_angle_gamma                90
_cell_volume                     3635.28(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.8630
_cell_measurement_theta_min      3.7750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25459
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.065
_diffrn_reflns_theta_min         3.804
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5562
_reflns_number_total             7278
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.036
_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)+(0.0385P)²+1.3679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0849
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00L(H00L), C00N(H00N), C00U(H00U), C00Y(H00Y), C012(H012),
 C01A(H01A), C01E(H01E), C01I(H01I), C01J(H01J), C01L(H01L), C01V(H01V),
 C01W(H01W), C01Y(H01Y), C024(H024), C026(H026), C027(H027), C02A(H02A),
 C02E(H02E), C02G(H02G), C02I(H02I), C02K(H02K), C02M(H02M), C02N(H02N),
 C02S(H02S), C02V(H02V), C02W(H02W), C031(H031)
2.b Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ir01 Ir -0.42113(2) 0.75254(2) 0.28803(2) 0.03356(6) Uani 1 1 d . . . . .
N005 N -0.3702(3) 0.6317(2) 0.33913(17) 0.0388(7) Uani 1 1 d . . . . .
N006 N -0.4780(3) 0.8771(2) 0.24635(17) 0.0401(7) Uani 1 1 d . . . . .
N00C N -0.2704(3) 0.7766(3) 0.25566(17) 0.0394(7) Uani 1 1 d . . . . .
N00D N -0.1301(3) 0.7387(2) 0.11132(17) 0.0398(7) Uani 1 1 d . . . . .
N00F N -0.4315(3) 0.6700(2) 0.19614(16) 0.0374(7) Uani 1 1 d . . . . .
C009 C -0.3403(4) 0.8166(3) 0.4290(2) 0.0474(10) Uani 1 1 d . . . . .
H009 H -0.3093 0.7572 0.4372 0.057 Uiso 1 1 calc R . . . .
C00H C -0.5135(4) 0.6104(3) 0.1699(2) 0.0410(9) Uani 1 1 d . . . . .
C00L C 0.1100(4) 0.8567(4) 0.1866(3) 0.0591(12) Uani 1 1 d . . . . .
H00L H 0.1338 0.8839 0.2272 0.071 Uiso 1 1 calc R . . . .
C00M C -0.4788(3) 0.9515(3) 0.2878(2) 0.0449(9) Uani 1 1 d . . . . .
C00N C -0.7255(4) 0.6590(4) 0.3908(2) 0.0582(13) Uani 1 1 d . . . . .
H00N H -0.7819 0.6384 0.4117 0.070 Uiso 1 1 calc R . . . .
C00P C -0.1616(3) 0.7572(3) 0.1720(2) 0.0367(8) Uani 1 1 d . . . . .
C00Q C -0.4969(4) 0.5390(3) 0.1242(2) 0.0475(10) Uani 1 1 d . . . . .
C00S C -0.0789(3) 0.8070(3) 0.2111(2) 0.0418(9) Uani 1 1 d . . . . .
C00T C -0.1995(4) 0.7249(4) 0.0491(2) 0.0507(10) Uani 1 1 d . . . . .
H00A H -0.1934 0.6608 0.0347 0.076 Uiso 1 1 calc GR . . . .
H00B H -0.1784 0.7674 0.0170 0.076 Uiso 1 1 calc GR . . . .
H00C H -0.2725 0.7376 0.0546 0.076 Uiso 1 1 calc GR . . . .
C00U C -0.1932(4) 0.8284(4) 0.2905(2) 0.0504(11) Uani 1 1 d . . . . .
H00U H -0.2071 0.8568 0.3290 0.061 Uiso 1 1 calc R . . . .
C00V C -0.0263(4) 0.7740(3) 0.1135(2) 0.0432(9) Uani 1 1 d . . . . .
C00X C -0.4370(3) 0.9294(3) 0.3561(2) 0.0426(9) Uani 1 1 d . . . . .
C00Y C -0.2721(4) 0.5942(3) 0.3434(3) 0.0529(11) Uani 1 1 d . . . . .
H00Y H -0.2237 0.6206 0.3186 0.063 Uiso 1 1 calc R . . . .
C00Z C -0.3379(3) 0.6645(3) 0.17321(19) 0.0366(8) Uani 1 1 d . . . . .
C011 C -0.2561(3) 0.7349(3) 0.19804(19) 0.0349(8) Uani 1 1 d . . . . .
C012 C 0.0367(5) 0.7770(4) 0.0625(3) 0.0602(13) Uani 1 1 d . . . . .
H012 H 0.0122 0.7528 0.0210 0.072 Uiso 1 1 calc R . . . .
C01A C -0.6163(4) 0.6212(4) 0.1878(2) 0.0592(13) Uani 1 1 d . . . . .
H01A H -0.6292 0.6690 0.2166 0.071 Uiso 1 1 calc R . . . .
C01B C -0.4427(4) 0.5925(3) 0.3741(2) 0.0421(9) Uani 1 1 d . . . . .
C01D C -0.5559(3) 0.7200(3) 0.3262(2) 0.0396(9) Uani 1 1 d . . . . .
C01E C -0.6531(4) 0.7701(3) 0.3205(3) 0.0485(10) Uani 1 1 d . . . . .
H01E H -0.6617 0.8247 0.2952 0.058 Uiso 1 1 calc R . . . .
C01I C -0.3317(5) 0.8835(4) 0.4789(2) 0.0564(12) Uani 1 1 d . . . . .
H01I H -0.2923 0.8695 0.5195 0.068 Uiso 1 1 calc R . . . .
C01J C -0.3149(4) 0.5910(3) 0.1308(2) 0.0449(9) Uani 1 1 d . . . . .
H01J H -0.2467 0.5851 0.1192 0.054 Uiso 1 1 calc R . . . .
C01L C -0.3937(4) 0.5293(3) 0.1073(2) 0.0524(11) Uani 1 1 d . . . . .
H01L H -0.3792 0.4803 0.0798 0.063 Uiso 1 1 calc R . . . .
C01S C -0.3950(3) 0.8376(3) 0.36685(19) 0.0378(8) Uani 1 1 d . . . . .
C01U C 0.0095(3) 0.8149(3) 0.1740(2) 0.0444(9) Uani 1 1 d . . . . .
C01V C -0.5107(4) 1.0404(4) 0.2630(3) 0.0609(13) Uani 1 1 d . . . . .
H01V H -0.5114 1.0912 0.2916 0.073 Uiso 1 1 calc R . . . .
C01W C -0.6314(4) 0.6100(4) 0.3980(2) 0.0533(11) Uani 1 1 d . . . . .
H01W H -0.6238 0.5559 0.4239 0.064 Uiso 1 1 calc R . . . .
C01Y C -0.5413(5) 1.0540(4) 0.1967(3) 0.0714(16) Uani 1 1 d . . . . .
H01Y H -0.5612 1.1136 0.1801 0.086 Uiso 1 1 calc R . . . .
C020 C -0.5459(4) 0.6403(3) 0.3668(2) 0.0406(9) Uani 1 1 d . . . . .
C024 C -0.5831(5) 0.4783(4) 0.0993(3) 0.0628(14) Uani 1 1 d . . . . .
H024 H -0.5729 0.4311 0.0694 0.075 Uiso 1 1 calc R . . . .
C026 C -0.0934(4) 0.8414(4) 0.2714(2) 0.0529(11) Uani 1 1 d . . . . .
H026 H -0.0384 0.8722 0.2984 0.063 Uiso 1 1 calc R . . . .
C027 C -0.4328(4) 0.9942(3) 0.4079(3) 0.0545(12) Uani 1 1 d . . . . .
H027 H -0.4651 1.0532 0.4010 0.065 Uiso 1 1 calc R . . . .
C02A C -0.5104(4) 0.8908(4) 0.1813(2) 0.0491(10) Uani 1 1 d . . . . .
H02A H -0.5114 0.8394 0.1531 0.059 Uiso 1 1 calc R . . . .
C02E C -0.7367(4) 0.7390(4) 0.3525(3) 0.0556(12) Uani 1 1 d . . . . .
H02E H -0.8007 0.7727 0.3478 0.067 Uiso 1 1 calc R . . . .
C02G C -0.2399(5) 0.5180(4) 0.3831(3) 0.0661(14) Uani 1 1 d . . . . .
H02G H -0.1711 0.4934 0.3852 0.079 Uiso 1 1 calc R . . . .
C02I C -0.4118(5) 0.5154(4) 0.4143(3) 0.0602(13) Uani 1 1 d . . . . .
H02I H -0.4610 0.4882 0.4382 0.072 Uiso 1 1 calc R . . . .
C02K C -0.6801(5) 0.4893(4) 0.1192(3) 0.0674(16) Uani 1 1 d . . . . .
H02K H -0.7357 0.4483 0.1035 0.081 Uiso 1 1 calc R . . . .
C02M C -0.5416(4) 0.9774(4) 0.1558(3) 0.0621(13) Uani 1 1 d . . . . .
H02M H -0.5629 0.9843 0.1109 0.074 Uiso 1 1 calc R . . . .
C02N C 0.1737(4) 0.8573(4) 0.1381(3) 0.0670(15) Uani 1 1 d . . . . .
H02N H 0.2417 0.8842 0.1459 0.080 Uiso 1 1 calc R . . . .
C02S C -0.6977(5) 0.5609(5) 0.1625(3) 0.0718(17) Uani 1 1 d . . . . .
H02S H -0.7655 0.5681 0.1745 0.086 Uiso 1 1 calc R . . . .
C02V C -0.3112(5) 0.4792(4) 0.4195(3) 0.0671(15) Uani 1 1 d . . . . .
H02V H -0.2910 0.4286 0.4475 0.080 Uiso 1 1 calc R . . . .
C02W C -0.3806(5) 0.9698(4) 0.4689(2) 0.0583(13) Uani 1 1 d . . . . .
H02W H -0.3785 1.0122 0.5035 0.070 Uiso 1 1 calc R . . . .
C031 C 0.1364(5) 0.8176(4) 0.0774(3) 0.0691(16) Uani 1 1 d . . . . .
H031 H 0.1811 0.8186 0.0453 0.083 Uiso 1 1 calc R . . . .
P003 P -0.01929(11) 0.71233(11) 0.48520(7) 0.0566(3) Uani 1 1 d . . . . .
F017 F 0.0798(4) 0.7594(4) 0.4578(3) 0.1092(16) Uani 1 1 d . . . . .
F01G F -0.0764(8) 0.6977(8) 0.4166(3) 0.223(5) Uani 1 1 d . . . . .
F021 F -0.1144(4) 0.6653(5) 0.5123(3) 0.150(2) Uani 1 1 d . . . . .
F02Q F 0.0366(7) 0.6196(4) 0.4838(5) 0.207(4) Uani 1 1 d . . . . .
F02Y F 0.0394(6) 0.7257(7) 0.5547(3) 0.210(5) Uani 1 1 d . . . . .
F033 F -0.0703(7) 0.8080(5) 0.4809(6) 0.216(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
Ir01 N005 2.059(3) . ?
Ir01 N006 2.042(3) . ?
Ir01 N00C 2.132(3) . ?
Ir01 N00F 2.213(3) . ?
Ir01 C01D 2.028(4) . ?
Ir01 C01S 2.010(4) . ?
N005 C00Y 1.336(6) . ?
N005 C01B 1.363(5) . ?
N006 C00M 1.357(6) . ?
N006 C02A 1.357(6) . ?
N00C C00U 1.339(6) . ?
N00C C011 1.363(5) . ?
N00D C00P 1.392(5) . ?
N00D C00T 1.455(6) . ?
N00D C00V 1.395(6) . ?
N00F C00H 1.381(5) . ?
N00F C00Z 1.337(5) . ?
C009 H009 0.9300 . ?
C009 C01I 1.390(7) . ?
C009 C01S 1.395(6) . ?
C00H C00Q 1.418(6) . ?
C00H C01A 1.406(7) . ?
C00L H00L 0.9300 . ?
C00L C01U 1.387(7) . ?
C00L C02N 1.372(7) . ?
C00M C00X 1.464(7) . ?
C00M C01V 1.393(7) . ?
C00N H00N 0.9300 . ?
C00N C01W 1.362(8) . ?
C00N C02E 1.376(8) . ?
C00P C00S 1.410(6) . ?
C00P C011 1.413(5) . ?
C00Q C01L 1.403(7) . ?
C00Q C024 1.419(7) . ?
C00S C01U 1.445(5) . ?
C00S C026 1.373(6) . ?
C00T H00A 0.9600 . ?
C00T H00B 0.9600 . ?
C00T H00C 0.9600 . ?
C00U H00U 0.9300 . ?
C00U C026 1.384(6) . ?
C00V C012 1.410(6) . ?
C00V C01U 1.390(7) . ?
C00X C01S 1.407(6) . ?
C00X C027 1.401(6) . ?
C00Y H00Y 0.9300 . ?
C00Y C02G 1.377(7) . ?
C00Z C011 1.469(6) . ?
C00Z C01J 1.416(6) . ?
C012 H012 0.9300 . ?
C012 C031 1.375(8) . ?
C01A H01A 0.9300 . ?
C01A C02S 1.377(7) . ?
C01B C020 1.454(6) . ?
C01B C02I 1.390(7) . ?
C01D C01E 1.405(6) . ?
C01D C020 1.399(6) . ?
C01E H01E 0.9300 . ?
C01E C02E 1.394(7) . ?
C01I H01I 0.9300 . ?
C01I C02W 1.368(8) . ?
C01J H01J 0.9300 . ?
C01J C01L 1.356(7) . ?
C01L H01L 0.9300 . ?
C01V H01V 0.9300 . ?
C01V C01Y 1.379(8) . ?
C01W H01W 0.9300 . ?
C01W C020 1.402(6) . ?
C01Y H01Y 0.9300 . ?
C01Y C02M 1.373(9) . ?
C024 H024 0.9300 . ?
C024 C02K 1.354(9) . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?
C027 C02W 1.375(8) . ?
C02A H02A 0.9300 . ?
C02A C02M 1.366(7) . ?
C02E H02E 0.9300 . ?
C02G H02G 0.9300 . ?
C02G C02V 1.368(8) . ?
C02I H02I 0.9300 . ?
C02I C02V 1.356(8) . ?
C02K H02K 0.9300 . ?
C02K C02S 1.390(9) . ?
C02M H02M 0.9300 . ?
C02N H02N 0.9300 . ?
C02N C031 1.390(9) . ?
C02S H02S 0.9300 . ?
C02V H02V 0.9300 . ?
C02W H02W 0.9300 . ?
C031 H031 0.9300 . ?
P003 F017 1.590(4) . ?
P003 F01G 1.504(6) . ?
P003 F021 1.545(5) . ?
P003 F02Q 1.490(6) . ?
P003 F02Y 1.526(6) . ?
P003 F033 1.495(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
N005 Ir01 N00C 93.89(14) . . ?
N005 Ir01 N00F 88.61(13) . . ?
N006 Ir01 N005 173.76(13) . . ?
N006 Ir01 N00C 90.22(14) . . ?
N006 Ir01 N00F 96.95(13) . . ?
N00C Ir01 N00F 76.01(13) . . ?
C01D Ir01 N005 80.15(16) . . ?
C01D Ir01 N006 95.58(16) . . ?
C01D Ir01 N00C 173.78(16) . . ?
C01D Ir01 N00F 105.42(15) . . ?
C01S Ir01 N005 94.61(16) . . ?
C01S Ir01 N006 80.25(16) . . ?
C01S Ir01 N00C 96.36(14) . . ?
C01S Ir01 N00F 171.92(14) . . ?
C01S Ir01 C01D 82.45(16) . . ?
C00Y N005 Ir01 125.3(3) . . ?
C00Y N005 C01B 119.4(4) . . ?
C01B N005 Ir01 115.2(3) . . ?
C00M N006 Ir01 116.0(3) . . ?
C00M N006 C02A 118.8(4) . . ?
C02A N006 Ir01 125.1(3) . . ?
C00U N00C Ir01 122.0(3) . . ?
C00U N00C C011 121.7(4) . . ?
C011 N00C Ir01 116.3(3) . . ?
C00P N00D C00T 127.1(4) . . ?
C00P N00D C00V 107.1(3) . . ?
C00V N00D C00T 121.0(4) . . ?
C00H N00F Ir01 127.1(3) . . ?
C00Z N00F Ir01 113.0(3) . . ?
C00Z N00F C00H 118.4(3) . . ?
C01I C009 H009 119.7 . . ?
C01I C009 C01S 120.6(5) . . ?
C01S C009 H009 119.7 . . ?
N00F C00H C00Q 121.2(4) . . ?
N00F C00H C01A 119.8(4) . . ?
C01A C00H C00Q 118.9(4) . . ?
C01U C00L H00L 120.6 . . ?
C02N C00L H00L 120.6 . . ?
C02N C00L C01U 118.9(5) . . ?
N006 C00M C00X 114.0(4) . . ?
N006 C00M C01V 119.8(5) . . ?
C01V C00M C00X 126.1(5) . . ?
C01W C00N H00N 120.2 . . ?
C01W C00N C02E 119.5(4) . . ?
C02E C00N H00N 120.2 . . ?
N00D C00P C00S 108.9(3) . . ?
N00D C00P C011 132.0(4) . . ?
C00S C00P C011 119.2(4) . . ?
C00H C00Q C024 119.4(5) . . ?
C01L C00Q C00H 118.0(4) . . ?
C01L C00Q C024 122.6(5) . . ?
C00P C00S C01U 107.4(4) . . ?
C026 C00S C00P 120.6(4) . . ?
C026 C00S C01U 131.9(4) . . ?
N00D C00T H00A 109.5 . . ?
N00D C00T H00B 109.5 . . ?
N00D C00T H00C 109.5 . . ?
H00A C00T H00B 109.5 . . ?
H00A C00T H00C 109.5 . . ?
H00B C00T H00C 109.5 . . ?
N00C C00U H00U 118.7 . . ?
N00C C00U C026 122.6(4) . . ?
C026 C00U H00U 118.7 . . ?
N00D C00V C012 128.0(5) . . ?
C01U C00V N00D 110.8(4) . . ?
C01U C00V C012 121.0(5) . . ?
C01S C00X C00M 115.0(4) . . ?
C027 C00X C00M 124.2(4) . . ?
C027 C00X C01S 120.8(4) . . ?
N005 C00Y H00Y 118.7 . . ?
N005 C00Y C02G 122.5(5) . . ?
C02G C00Y H00Y 118.7 . . ?
N00F C00Z C011 116.6(3) . . ?
N00F C00Z C01J 122.2(4) . . ?
C01J C00Z C011 121.0(4) . . ?
N00C C011 C00P 117.6(4) . . ?
N00C C011 C00Z 114.9(3) . . ?
C00P C011 C00Z 127.3(4) . . ?
C00V C012 H012 121.9 . . ?
C031 C012 C00V 116.2(5) . . ?
C031 C012 H012 121.9 . . ?
C00H C01A H01A 120.1 . . ?
C02S C01A C00H 119.8(5) . . ?
C02S C01A H01A 120.1 . . ?
N005 C01B C020 114.6(4) . . ?
N005 C01B C02I 119.0(4) . . ?
C02I C01B C020 126.4(4) . . ?
C01E C01D Ir01 128.6(3) . . ?
C020 C01D Ir01 114.1(3) . . ?
C020 C01D C01E 117.1(4) . . ?
C01D C01E H01E 119.6 . . ?
C02E C01E C01D 120.9(5) . . ?
C02E C01E H01E 119.6 . . ?
C009 C01I H01I 119.6 . . ?
C02W C01I C009 120.7(5) . . ?
C02W C01I H01I 119.6 . . ?
C00Z C01J H01J 120.4 . . ?
C01L C01J C00Z 119.2(4) . . ?
C01L C01J H01J 120.4 . . ?
C00Q C01L H01L 119.8 . . ?
C01J C01L C00Q 120.3(4) . . ?
C01J C01L H01L 119.8 . . ?
C009 C01S Ir01 128.0(3) . . ?
C009 C01S C00X 117.7(4) . . ?
C00X C01S Ir01 114.3(3) . . ?
C00L C01U C00S 133.4(5) . . ?
C00L C01U C00V 120.7(4) . . ?
C00V C01U C00S 105.7(4) . . ?
C00M C01V H01V 119.6 . . ?
C01Y C01V C00M 120.8(5) . . ?
C01Y C01V H01V 119.6 . . ?
C00N C01W H01W 119.6 . . ?
C00N C01W C020 120.8(5) . . ?
C020 C01W H01W 119.6 . . ?
C01V C01Y H01Y 120.8 . . ?
C02M C01Y C01V 118.4(5) . . ?
C02M C01Y H01Y 120.8 . . ?
C01D C020 C01B 115.9(4) . . ?
C01D C020 C01W 120.9(4) . . ?
C01W C020 C01B 123.2(4) . . ?
C00Q C024 H024 120.1 . . ?
C02K C024 C00Q 119.9(5) . . ?
C02K C024 H024 120.1 . . ?
C00S C026 C00U 117.3(4) . . ?
C00S C026 H026 121.3 . . ?
C00U C026 H026 121.3 . . ?
C00X C027 H027 120.2 . . ?
C02W C027 C00X 119.5(5) . . ?
C02W C027 H027 120.2 . . ?
N006 C02A H02A 118.8 . . ?
N006 C02A C02M 122.5(5) . . ?
C02M C02A H02A 118.8 . . ?
C00N C02E C01E 120.7(5) . . ?
C00N C02E H02E 119.6 . . ?
C01E C02E H02E 119.6 . . ?
C00Y C02G H02G 120.6 . . ?
C02V C02G C00Y 118.7(5) . . ?
C02V C02G H02G 120.6 . . ?
C01B C02I H02I 119.4 . . ?
C02V C02I C01B 121.3(5) . . ?
C02V C02I H02I 119.4 . . ?
C024 C02K H02K 119.5 . . ?
C024 C02K C02S 121.0(5) . . ?
C02S C02K H02K 119.5 . . ?
C01Y C02M H02M 120.2 . . ?
C02A C02M C01Y 119.6(5) . . ?
C02A C02M H02M 120.2 . . ?
C00L C02N H02N 120.0 . . ?
C00L C02N C031 119.9(5) . . ?
C031 C02N H02N 120.0 . . ?
C01A C02S C02K 120.9(6) . . ?
C01A C02S H02S 119.6 . . ?
C02K C02S H02S 119.6 . . ?
C02G C02V H02V 120.4 . . ?
C02I C02V C02G 119.2(5) . . ?
C02I C02V H02V 120.4 . . ?
C01I C02W C027 120.4(5) . . ?
C01I C02W H02W 119.8 . . ?
C027 C02W H02W 119.8 . . ?
C012 C031 C02N 123.1(5) . . ?
C012 C031 H031 118.4 . . ?
C02N C031 H031 118.4 . . ?
F01G P003 F017 90.8(4) . . ?
F01G P003 F021 89.6(4) . . ?
F01G P003 F02Y 179.1(7) . . ?
F021 P003 F017 179.1(3) . . ?
F02Q P003 F017 87.8(3) . . ?
F02Q P003 F01G 91.3(6) . . ?
F02Q P003 F021 91.3(4) . . ?
F02Q P003 F02Y 87.8(6) . . ?
F02Q P003 F033 174.3(5) . . ?
F02Y P003 F017 89.1(3) . . ?
F02Y P003 F021 90.4(3) . . ?
F033 P003 F017 87.4(3) . . ?
F033 P003 F01G 85.8(6) . . ?
F033 P003 F021 93.5(4) . . ?
F033 P003 F02Y 95.1(6) . . ?

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
Ir01 N005 C00Y C02G 174.0(4) . . . . ?
Ir01 N005 C01B C020 2.8(5) . . . . ?
Ir01 N005 C01B C02I -174.7(3) . . . . ?
Ir01 N006 C00M C00X 0.6(5) . . . . ?
Ir01 N006 C00M C01V 176.5(3) . . . . ?
Ir01 N006 C02A C02M -175.9(4) . . . . ?
Ir01 N00C C00U C026 177.3(4) . . . . ?
Ir01 N00C C011 C00P 173.7(3) . . . . ?
Ir01 N00C C011 C00Z -11.4(5) . . . . ?
Ir01 N00F C00H C00Q -158.9(3) . . . . ?
Ir01 N00F C00H C01A 22.2(6) . . . . ?
Ir01 N00F C00Z C011 -18.7(4) . . . . ?
Ir01 N00F C00Z C01J 156.9(3) . . . . ?
Ir01 C01D C01E C02E -177.4(4) . . . . ?
Ir01 C01D C020 C01B -1.4(5) . . . . ?
Ir01 C01D C020 C01W 178.6(3) . . . . ?
N005 C00Y C02G C02V 0.1(9) . . . . ?
N005 C01B C020 C01D -0.9(6) . . . . ?
N005 C01B C020 C01W 179.1(4) . . . . ?
N005 C01B C02I C02V 0.3(8) . . . . ?
N006 C00M C00X C01S 5.0(5) . . . . ?
N006 C00M C00X C027 -178.1(4) . . . . ?
N006 C00M C01V C01Y -0.2(8) . . . . ?
N006 C02A C02M C01Y -0.4(8) . . . . ?
N00C C00U C026 C00S 6.6(8) . . . . ?
N00D C00P C00S C01U -3.1(5) . . . . ?
N00D C00P C00S C026 174.2(4) . . . . ?
N00D C00P C011 N00C -169.3(4) . . . . ?
N00D C00P C011 C00Z 16.6(7) . . . . ?
N00D C00V C012 C031 178.7(5) . . . . ?
N00D C00V C01U C00L -178.5(4) . . . . ?
N00D C00V C01U C00S -1.8(5) . . . . ?
N00F C00H C00Q C01L 1.3(6) . . . . ?
N00F C00H C00Q C024 179.0(4) . . . . ?
N00F C00H C01A C02S -179.0(5) . . . . ?
N00F C00Z C011 N00C 20.5(5) . . . . ?
N00F C00Z C011 C00P -165.3(4) . . . . ?
N00F C00Z C01J C01L 6.7(7) . . . . ?
C009 C01I C02W C027 -4.6(8) . . . . ?
C00H N00F C00Z C011 174.6(4) . . . . ?
C00H N00F C00Z C01J -9.8(6) . . . . ?
C00H C00Q C01L C01J -4.5(7) . . . . ?
C00H C00Q C024 C02K 0.3(7) . . . . ?
C00H C01A C02S C02K -0.3(9) . . . . ?
C00L C02N C031 C012 0.3(10) . . . . ?
C00M N006 C02A C02M 1.5(7) . . . . ?
C00M C00X C01S Ir01 -8.3(5) . . . . ?
C00M C00X C01S C009 171.1(4) . . . . ?
C00M C00X C027 C02W -172.3(4) . . . . ?
C00M C01V C01Y C02M 1.3(9) . . . . ?
C00N C01W C020 C01B 178.3(5) . . . . ?
C00N C01W C020 C01D -1.7(7) . . . . ?
C00P N00D C00V C012 -175.8(5) . . . . ?
C00P N00D C00V C01U -0.1(5) . . . . ?
C00P C00S C01U C00L 179.0(5) . . . . ?
C00P C00S C01U C00V 3.0(5) . . . . ?
C00P C00S C026 C00U -2.6(8) . . . . ?
C00Q C00H C01A C02S 2.1(8) . . . . ?
C00Q C024 C02K C02S 1.6(8) . . . . ?
C00S C00P C011 N00C 11.1(6) . . . . ?
C00S C00P C011 C00Z -163.0(4) . . . . ?
C00T N00D C00P C00S -153.3(4) . . . . ?
C00T N00D C00P C011 27.1(7) . . . . ?
C00T N00D C00V C012 -18.6(7) . . . . ?
C00T N00D C00V C01U 157.1(4) . . . . ?
C00U N00C C011 C00P -7.4(6) . . . . ?
C00U N00C C011 C00Z 167.4(4) . . . . ?
C00V N00D C00P C00S 2.1(5) . . . . ?
C00V N00D C00P C011 -177.6(4) . . . . ?
C00V C012 C031 C02N -2.4(9) . . . . ?
C00X C00M C01V C01Y 175.1(5) . . . . ?
C00X C027 C02W C01I 0.9(7) . . . . ?
C00Y N005 C01B C020 178.7(4) . . . . ?
C00Y N005 C01B C02I 1.2(6) . . . . ?
C00Y C02G C02V C02I 1.4(9) . . . . ?
C00Z N00F C00H C00Q 5.7(6) . . . . ?
C00Z N00F C00H C01A -173.1(4) . . . . ?
C00Z C01J C01L C00Q 0.8(7) . . . . ?
C011 N00C C00U C026 -1.5(8) . . . . ?
C011 C00P C00S C01U 176.6(4) . . . . ?
C011 C00P C00S C026 -6.2(7) . . . . ?
C011 C00Z C01J C01L -177.9(4) . . . . ?
C012 C00V C01U C00L -2.4(7) . . . . ?
C012 C00V C01U C00S 174.3(4) . . . . ?
C01A C00H C00Q C01L -179.8(4) . . . . ?
C01A C00H C00Q C024 -2.2(7) . . . . ?
C01B N005 C00Y C02G -1.4(7) . . . . ?
C01B C02I C02V C02G -1.6(9) . . . . ?
C01D C01E C02E C00N 0.7(8) . . . . ?
C01E C01D C020 C01B -177.2(4) . . . . ?
C01E C01D C020 C01W 2.8(6) . . . . ?
C01I C009 C01S Ir01 -178.4(3) . . . . ?
C01I C009 C01S C00X 2.3(6) . . . . ?
C01J C00Z C011 N00C -155.2(4) . . . . ?
C01J C00Z C011 C00P 19.0(6) . . . . ?
C01L C00Q C024 C02K 177.8(5) . . . . ?
C01S C009 C01I C02W 2.9(7) . . . . ?
C01S C00X C027 C02W 4.4(7) . . . . ?
C01U C00L C02N C031 0.9(9) . . . . ?
C01U C00S C026 C00U 174.0(5) . . . . ?
C01U C00V C012 C031 3.4(8) . . . . ?
C01V C00M C00X C01S -170.6(4) . . . . ?
C01V C00M C00X C027 6.3(7) . . . . ?
C01V C01Y C02M C02A -1.0(9) . . . . ?
C01W C00N C02E C01E 0.5(8) . . . . ?
C020 C01B C02I C02V -176.9(5) . . . . ?
C020 C01D C01E C02E -2.3(7) . . . . ?
C024 C00Q C01L C01J 177.9(5) . . . . ?
C024 C02K C02S C01A -1.7(9) . . . . ?
C026 C00S C01U C00L 2.2(10) . . . . ?
C026 C00S C01U C00V -173.9(5) . . . . ?
C027 C00X C01S Ir01 174.7(3) . . . . ?
C027 C00X C01S C009 -6.0(6) . . . . ?
C02A N006 C00M C00X -177.0(4) . . . . ?
C02A N006 C00M C01V -1.1(6) . . . . ?
C02E C00N C01W C020 0.0(8) . . . . ?
C02I C01B C020 C01D 176.3(4) . . . . ?
C02I C01B C020 C01W -3.7(7) . . . . ?
C02N C00L C01U C00S -175.4(5) . . . . ?
C02N C00L C01U C00V 0.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_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_a
_database_code_depnum_ccdc_archive 'CCDC 1812909'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;
_audit_creation_date             2017-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C51 H35 Ir N5, F6 P, C H2 Cl2'
_chemical_formula_sum            'C52 H35 Cl2 F6 Ir N5 P'
_chemical_formula_weight         1137.92
_chemical_melting_point          ?
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'
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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.7563(10)
_cell_length_b                   26.9979(14)
_cell_length_c                   12.3453(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.268(2)
_cell_angle_gamma                90.00
_cell_volume                     4581.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20070
_cell_measurement_temperature    298
_cell_measurement_theta_max      55.09
_cell_measurement_theta_min      6.38
_exptl_absorpt_coefficient_mu    3.134
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38091
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7601
_reflns_number_total             10483
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.159
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         10483
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1309P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1894
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52-Cl1 = C52-Cl2
 1.7 with sigma of 0.01
 C25-C24
 1.5 with sigma of 0.01
 C23-C25
 2.5 with sigma of 0.01
 C26-C24
 2.6 with sigma of 0.01
 Cl1-Cl2
 2.85 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C52 \\sim Cl1 \\sim Cl2 \\sim C22 \\sim C26: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.005
F9 \\sim F10 \\sim F3 \\sim F6 \\sim F4: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.005
Uanis(C52) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.005
Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F6) \\sim
Ueq, Uanis(F4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.005
4.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C2(H2), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26),
  C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49)
4.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ir1 Ir 0.424804(18) 0.592824(9) 0.200292(19) 0.05185(13) Uani 1 d . . . .
N1 N 0.3388(4) 0.5687(2) 0.3207(4) 0.0563(12) Uani 1 d . . . .
N2 N 0.5189(4) 0.6152(2) 0.0871(5) 0.0605(13) Uani 1 d . . . .
N3 N 0.3326(4) 0.6550(2) 0.1335(5) 0.0592(13) Uani 1 d . . . .
N4 N 0.3224(4) 0.5568(2) 0.0908(4) 0.0558(12) Uani 1 d . . . .
N5 N 0.0908(5) 0.5846(2) -0.0633(5) 0.0651(15) Uani 1 d . . . .
C1 C 0.2602(6) 0.5952(3) 0.3528(6) 0.0640(18) Uani 1 d . . . .
H1 H 0.2484 0.6262 0.3225 0.077 Uiso 1 calc . . R .
C5 C 0.1517(9) 0.4621(5) 0.5710(9) 0.113(4) Uani 1 d . . . .
H5 H 0.1071 0.4485 0.6172 0.136 Uiso 1 calc . . R .
C2 C 0.1996(5) 0.5779(3) 0.4263(6) 0.0706(19) Uani 1 d . . . .
H2 H 0.1496 0.5979 0.4498 0.085 Uiso 1 calc . . R .
C3 C 0.2111(5) 0.5302(3) 0.4678(6) 0.0650(17) Uani 1 d . . . .
C4 C 0.1427(7) 0.5083(4) 0.5385(7) 0.091(3) Uani 1 d . . . .
H4 H 0.0910 0.5273 0.5618 0.109 Uiso 1 calc . . R .
C6 C 0.2285(10) 0.4335(5) 0.5356(10) 0.118(4) Uani 1 d . . . .
H6 H 0.2345 0.4011 0.5603 0.142 Uiso 1 calc . . R .
C7 C 0.2946(6) 0.4507(3) 0.4671(7) 0.084(2) Uani 1 d . . . .
H7 H 0.3424 0.4299 0.4418 0.101 Uiso 1 calc . . R .
C8 C 0.2903(5) 0.5009(3) 0.4343(5) 0.0626(17) Uani 1 d . . . .
C9 C 0.3587(5) 0.5241(2) 0.3639(5) 0.0541(14) Uani 1 d . . . .
C10 C 0.4529(5) 0.5038(2) 0.3308(5) 0.0516(13) Uani 1 d . . . .
C11 C 0.5043(5) 0.4638(3) 0.3769(5) 0.0605(16) Uani 1 d . . . .
H11 H 0.4770 0.4463 0.4331 0.073 Uiso 1 calc . . R .
C12 C 0.5928(5) 0.4495(3) 0.3427(6) 0.0651(17) Uani 1 d . . . .
H12 H 0.6259 0.4233 0.3762 0.078 Uiso 1 calc . . R .
C13 C 0.6324(5) 0.4741(3) 0.2585(6) 0.0698(19) Uani 1 d . . . .
H13 H 0.6911 0.4633 0.2321 0.084 Uiso 1 calc . . R .
C14 C 0.5860(5) 0.5152(3) 0.2113(6) 0.0632(17) Uani 1 d . . . .
H14 H 0.6147 0.5317 0.1547 0.076 Uiso 1 calc . . R .
C15 C 0.4980(5) 0.5317(2) 0.2478(5) 0.0539(14) Uani 1 d . . . .
C16 C 0.5043(6) 0.6033(3) -0.0187(6) 0.0713(19) Uani 1 d . . . .
H16 H 0.4513 0.5836 -0.0394 0.086 Uiso 1 calc . . R .
C17 C 0.5660(6) 0.6195(3) -0.0973(7) 0.075(2) Uani 1 d . . . .
H17 H 0.5520 0.6124 -0.1700 0.090 Uiso 1 calc . . R .
C18 C 0.6491(5) 0.6465(3) -0.0675(7) 0.073(2) Uani 1 d . . . .
C19 C 0.7126(7) 0.6621(4) -0.1487(9) 0.099(3) Uani 1 d . . . .
H19 H 0.6971 0.6554 -0.2213 0.118 Uiso 1 calc . . R .
C20 C 0.7975(9) 0.6871(4) -0.1198(11) 0.112(4) Uani 1 d . . . .
H20 H 0.8387 0.6988 -0.1719 0.134 Uiso 1 calc . . R .
C21 C 0.8193(7) 0.6944(5) -0.0063(12) 0.116(4) Uani 1 d . . . .
H21 H 0.8774 0.7098 0.0147 0.139 Uiso 1 calc . . R .
C22 C 0.7594(7) 0.6797(4) 0.0712(9) 0.094(3) Uani 1 d . . . U
H22 H 0.7783 0.6846 0.1436 0.113 Uiso 1 calc . . R .
C23 C 0.6686(5) 0.6572(3) 0.0459(6) 0.0652(17) Uani 1 d . . D .
C24 C 0.5996(5) 0.6419(2) 0.1189(5) 0.0604(16) Uani 1 d . . D .
C25 C 0.5988(6) 0.6527(3) 0.2357(5) 0.071(2) Uani 1 d . . D .
C26 C 0.6571(8) 0.6876(4) 0.2945(7) 0.100(3) Uani 1 d . . D U
H26 H 0.6997 0.7072 0.2566 0.120 Uiso 1 calc . . R .
C27 C 0.6535(10) 0.6936(5) 0.4039(9) 0.120(4) Uani 1 d . . . .
H27 H 0.6976 0.7143 0.4407 0.144 Uiso 1 calc . . R .
C28 C 0.5830(8) 0.6683(3) 0.4599(8) 0.092(3) Uani 1 d . . . .
H28 H 0.5794 0.6723 0.5344 0.111 Uiso 1 calc . . R .
C29 C 0.5187(6) 0.6376(3) 0.4047(6) 0.074(2) Uani 1 d . . . .
H29 H 0.4708 0.6216 0.4427 0.089 Uiso 1 calc . . R .
C30 C 0.5232(5) 0.6296(3) 0.2930(6) 0.0615(16) Uani 1 d . . . .
C31 C 0.3473(5) 0.7052(2) 0.1481(6) 0.0624(16) Uani 1 d . . . .
C32 C 0.3954(6) 0.7224(3) 0.2443(7) 0.077(2) Uani 1 d . . . .
H32 H 0.4133 0.7003 0.2994 0.092 Uiso 1 calc . . R .
C33 C 0.4153(9) 0.7724(4) 0.2553(9) 0.104(3) Uani 1 d . . . .
H33 H 0.4514 0.7835 0.3159 0.125 Uiso 1 calc . . R .
C34 C 0.3828(10) 0.8062(3) 0.1784(10) 0.109(4) Uani 1 d . . . .
H34 H 0.3952 0.8397 0.1891 0.131 Uiso 1 calc . . R .
C35 C 0.3338(9) 0.7912(4) 0.0887(9) 0.104(3) Uani 1 d . . . .
H35 H 0.3118 0.8146 0.0381 0.125 Uiso 1 calc . . R .
C36 C 0.3149(7) 0.7401(3) 0.0692(7) 0.077(2) Uani 1 d . . . .
C37 C 0.2640(6) 0.7227(3) -0.0223(7) 0.078(2) Uani 1 d . . . .
H37 H 0.2448 0.7446 -0.0771 0.094 Uiso 1 calc . . R .
C38 C 0.2412(6) 0.6723(3) -0.0325(6) 0.0685(19) Uani 1 d . . . .
H38 H 0.2045 0.6607 -0.0921 0.082 Uiso 1 calc . . R .
C39 C 0.2747(5) 0.6398(3) 0.0486(5) 0.0571(15) Uani 1 d . . . .
C40 C 0.2544(5) 0.5864(2) 0.0424(5) 0.0565(15) Uani 1 d . . . .
C41 C 0.1766(5) 0.5649(3) -0.0173(5) 0.0580(15) Uani 1 d . . . .
C42 C 0.1788(5) 0.5132(3) -0.0387(5) 0.0624(17) Uani 1 d . . . .
C43 C 0.2514(5) 0.4843(3) 0.0088(6) 0.0625(16) Uani 1 d . . . .
H43 H 0.2542 0.4504 -0.0037 0.075 Uiso 1 calc . . R .
C44 C 0.3202(5) 0.5078(2) 0.0760(5) 0.0581(15) Uani 1 d . . . .
H44 H 0.3670 0.4886 0.1125 0.070 Uiso 1 calc . . R .
C45 C 0.0944(6) 0.5015(3) -0.1060(5) 0.0694(19) Uani 1 d . . . .
C46 C 0.0556(7) 0.4587(4) -0.1480(7) 0.087(3) Uani 1 d . . . .
H46 H 0.0880 0.4287 -0.1379 0.104 Uiso 1 calc . . R .
C47 C -0.0331(7) 0.4607(5) -0.2061(8) 0.103(4) Uani 1 d . . . .
H47 H -0.0608 0.4318 -0.2348 0.123 Uiso 1 calc . . R .
C48 C -0.0794(7) 0.5052(5) -0.2210(8) 0.095(3) Uani 1 d . . . .
H48 H -0.1356 0.5057 -0.2655 0.115 Uiso 1 calc . . R .
C49 C -0.0487(6) 0.5489(4) -0.1748(7) 0.084(2) Uani 1 d . . . .
H49 H -0.0843 0.5781 -0.1809 0.101 Uiso 1 calc . . R .
C50 C 0.0412(5) 0.5456(3) -0.1176(6) 0.0698(19) Uani 1 d . . . .
C51 C 0.0395(6) 0.6286(3) -0.0320(7) 0.078(2) Uani 1 d . . . .
H51A H 0.0643 0.6396 0.0377 0.116 Uiso 1 calc . . GR .
H51B H -0.0286 0.6214 -0.0283 0.116 Uiso 1 calc . . GR .
H51C H 0.0486 0.6542 -0.0846 0.116 Uiso 1 calc . . GR .
P1 P 0.0327(3) 0.70405(12) 0.2913(3) 0.1083(9) Uani 1 d . . . .
F1 F 0.1058(8) 0.6855(3) 0.3805(7) 0.182(4) Uani 1 d . . . .
F3 F 0.0088(12) 0.7449(6) 0.3613(13) 0.261(5) Uani 1 d . . . U
F4 F 0.0977(12) 0.6729(7) 0.2140(13) 0.265(5) Uani 1 d . . . U
F6 F -0.0363(10) 0.7215(5) 0.2029(9) 0.218(4) Uani 1 d . . . U
F9 F 0.1168(13) 0.7373(7) 0.2632(13) 0.266(4) Uani 1 d . . . U
F10 F -0.0315(14) 0.6629(7) 0.3214(15) 0.306(7) Uani 1 d . . . U
Cl2 Cl -0.0635(5) 0.6393(3) 0.6122(6) 0.258(3) Uani 1 d . . D U
C52 C 0.0462(9) 0.6667(6) 0.6276(18) 0.232(3) Uani 1 d . . D U
H52A H 0.0399 0.6960 0.6724 0.278 Uiso 1 calc . . R .
H52B H 0.0668 0.6775 0.5572 0.278 Uiso 1 calc . . R .
Cl1 Cl 0.1341(5) 0.6293(2) 0.6851(4) 0.213(2) Uani 1 d . . D 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 N1 2.043(5) . ?
Ir1 N2 2.033(6) . ?
Ir1 N3 2.242(6) . ?
Ir1 N4 2.146(6) . ?
Ir1 C15 2.010(6) . ?
Ir1 C30 2.002(7) . ?
N1 C1 1.366(9) . ?
N1 C9 1.342(8) . ?
N2 C16 1.352(10) . ?
N2 C24 1.370(9) . ?
N3 C31 1.379(9) . ?
N3 C39 1.355(9) . ?
N4 C40 1.351(9) . ?
N4 C44 1.335(8) . ?
N5 C41 1.395(9) . ?
N5 C50 1.409(10) . ?
N5 C51 1.443(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.340(12) . ?
C5 H5 0.9300 . ?
C5 C4 1.317(14) . ?
C5 C6 1.393(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(12) . ?
C3 C4 1.435(11) . ?
C3 C8 1.420(10) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.348(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.415(11) . ?
C8 C9 1.448(9) . ?
C9 C10 1.480(9) . ?
C10 C11 1.399(9) . ?
C10 C15 1.433(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.360(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(11) . ?
C18 C19 1.418(11) . ?
C18 C23 1.444(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.435(18) . ?
C21 H21 0.9300 . ?
C21 C22 1.347(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.412(12) . ?
C23 C24 1.396(9) . ?
C24 C25 1.472(7) . ?
C25 C26 1.418(10) . ?
C25 C30 1.423(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.364(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.392(15) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.400(10) . ?
C31 C32 1.416(11) . ?
C31 C36 1.415(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(15) . ?
C34 H34 0.9300 . ?
C34 C35 1.336(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.425(13) . ?
C36 C37 1.386(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.402(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.394(9) . ?
C39 C40 1.471(9) . ?
C40 C41 1.401(10) . ?
C41 C42 1.422(10) . ?
C42 C43 1.379(11) . ?
C42 C45 1.436(10) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.366(11) . ?
C45 C50 1.404(11) . ?
C46 H46 0.9300 . ?
C46 C47 1.392(13) . ?
C47 H47 0.9300 . ?
C47 C48 1.369(15) . ?
C48 H48 0.9300 . ?
C48 C49 1.371(14) . ?
C49 H49 0.9300 . ?
C49 C50 1.403(11) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
P1 F1 1.544(9) . ?
P1 F3 1.446(16) . ?
P1 F4 1.575(16) . ?
P1 F6 1.495(12) . ?
P1 F9 1.516(18) . ?
P1 F10 1.477(19) . ?
Cl2 C52 1.684(10) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 Cl1 1.707(10) . ?

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 Ir1 N3 99.8(2) . . ?
N1 Ir1 N4 85.9(2) . . ?
N2 Ir1 N1 175.9(2) . . ?
N2 Ir1 N3 83.8(2) . . ?
N2 Ir1 N4 97.0(2) . . ?
N4 Ir1 N3 76.1(2) . . ?
C15 Ir1 N1 79.9(2) . . ?
C15 Ir1 N2 96.8(2) . . ?
C15 Ir1 N3 173.0(2) . . ?
C15 Ir1 N4 96.9(2) . . ?
C30 Ir1 N1 98.1(3) . . ?
C30 Ir1 N2 79.1(3) . . ?
C30 Ir1 N3 101.5(2) . . ?
C30 Ir1 N4 175.7(3) . . ?
C30 Ir1 C15 85.4(3) . . ?
C1 N1 Ir1 122.2(5) . . ?
C9 N1 Ir1 117.4(4) . . ?
C9 N1 C1 120.3(6) . . ?
C16 N2 Ir1 121.3(5) . . ?
C16 N2 C24 119.3(6) . . ?
C24 N2 Ir1 119.4(4) . . ?
C31 N3 Ir1 127.5(5) . . ?
C39 N3 Ir1 111.4(4) . . ?
C39 N3 C31 118.5(6) . . ?
C40 N4 Ir1 115.9(5) . . ?
C44 N4 Ir1 123.1(4) . . ?
C44 N4 C40 120.9(6) . . ?
C41 N5 C50 107.1(6) . . ?
C41 N5 C51 128.3(6) . . ?
C50 N5 C51 120.6(7) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 N1 122.4(7) . . ?
C2 C1 H1 118.8 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(9) . . ?
C6 C5 H5 120.2 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(7) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 122.4(8) . . ?
C2 C3 C8 119.0(7) . . ?
C8 C3 C4 118.5(8) . . ?
C5 C4 C3 121.3(9) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C5 C6 H6 118.5 . . ?
C7 C6 C5 123.0(11) . . ?
C7 C6 H6 118.5 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.3(10) . . ?
C8 C7 H7 120.4 . . ?
C3 C8 C9 117.3(7) . . ?
C7 C8 C3 118.2(7) . . ?
C7 C8 C9 124.4(7) . . ?
N1 C9 C8 119.9(6) . . ?
N1 C9 C10 113.0(5) . . ?
C8 C9 C10 127.1(6) . . ?
C11 C10 C9 127.4(6) . . ?
C11 C10 C15 118.1(6) . . ?
C15 C10 C9 114.3(5) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.4(6) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(6) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(7) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(7) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 Ir1 114.5(5) . . ?
C14 C15 Ir1 127.2(5) . . ?
C14 C15 C10 118.3(6) . . ?
N2 C16 H16 119.0 . . ?
N2 C16 C17 122.0(8) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(8) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 119.3(9) . . ?
C17 C18 C23 118.6(7) . . ?
C19 C18 C23 122.0(8) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(10) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 121.3 . . ?
C19 C20 C21 117.4(9) . . ?
C21 C20 H20 121.3 . . ?
C20 C21 H21 118.6 . . ?
C22 C21 C20 122.9(11) . . ?
C22 C21 H21 118.5 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.0(11) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C18 115.4(7) . . ?
C22 C23 C24 127.0(7) . . ?
C24 C23 C18 117.5(7) . . ?
N2 C24 C23 122.4(6) . . ?
N2 C24 C25 110.3(6) . . ?
C23 C24 C25 127.3(6) . . ?
C26 C25 C24 127.3(7) . . ?
C30 C25 C24 115.8(6) . . ?
C30 C25 C26 116.5(6) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 C25 122.9(9) . . ?
C27 C26 H26 118.5 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.1(9) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(9) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.9(8) . . ?
C30 C29 H29 119.1 . . ?
C25 C30 Ir1 115.1(5) . . ?
C29 C30 Ir1 125.7(6) . . ?
C29 C30 C25 119.0(6) . . ?
N3 C31 C32 119.5(6) . . ?
N3 C31 C36 121.6(7) . . ?
C36 C31 C32 118.9(7) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(8) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(10) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(9) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.1(9) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 118.6(8) . . ?
C37 C36 C31 118.1(7) . . ?
C37 C36 C35 123.3(8) . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(7) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 118.6(7) . . ?
C39 C38 H38 120.7 . . ?
N3 C39 C38 122.2(7) . . ?
N3 C39 C40 116.2(6) . . ?
C38 C39 C40 121.5(7) . . ?
N4 C40 C39 115.5(6) . . ?
N4 C40 C41 119.3(6) . . ?
C41 C40 C39 125.0(6) . . ?
N5 C41 C40 132.3(7) . . ?
N5 C41 C42 108.8(6) . . ?
C40 C41 C42 118.9(6) . . ?
C41 C42 C45 107.5(7) . . ?
C43 C42 C41 119.7(7) . . ?
C43 C42 C45 132.7(8) . . ?
C42 C43 H43 121.2 . . ?
C42 C43 C44 117.5(7) . . ?
C44 C43 H43 121.2 . . ?
N4 C44 C43 123.1(6) . . ?
N4 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
C46 C45 C42 134.4(9) . . ?
C46 C45 C50 119.1(8) . . ?
C50 C45 C42 106.2(7) . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C47 118.9(11) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(9) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 117.8 . . ?
C47 C48 C49 124.5(9) . . ?
C49 C48 H48 117.8 . . ?
C48 C49 H49 123.0 . . ?
C48 C49 C50 113.9(9) . . ?
C50 C49 H49 123.0 . . ?
C45 C50 N5 110.2(7) . . ?
C49 C50 N5 126.4(8) . . ?
C49 C50 C45 123.4(8) . . ?
N5 C51 H51A 109.5 . . ?
N5 C51 H51B 109.5 . . ?
N5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F1 P1 F4 83.7(8) . . ?
F3 P1 F1 88.7(8) . . ?
F3 P1 F4 156.3(10) . . ?
F3 P1 F6 92.5(8) . . ?
F3 P1 F9 83.0(10) . . ?
F3 P1 F10 105.7(10) . . ?
F6 P1 F1 178.6(7) . . ?
F6 P1 F4 94.8(8) . . ?
F6 P1 F9 96.6(8) . . ?
F9 P1 F1 82.8(8) . . ?
F9 P1 F4 73.8(8) . . ?
F10 P1 F1 87.4(9) . . ?
F10 P1 F4 96.3(10) . . ?
F10 P1 F6 92.9(9) . . ?
F10 P1 F9 166.8(10) . . ?
Cl2 C52 H52A 108.8 . . ?
Cl2 C52 H52B 108.8 . . ?
Cl2 C52 Cl1 113.8(8) . . ?
H52A C52 H52B 107.7 . . ?
Cl1 C52 H52A 108.8 . . ?
Cl1 C52 H52B 108.8 . . ?

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 175.2(6) . . . . ?
Ir1 N1 C9 C8 -168.5(4) . . . . ?
Ir1 N1 C9 C10 11.3(7) . . . . ?
Ir1 N2 C16 C17 177.9(6) . . . . ?
Ir1 N2 C24 C23 178.1(5) . . . . ?
Ir1 N2 C24 C25 -3.9(8) . . . . ?
Ir1 N3 C31 C32 -29.2(10) . . . . ?
Ir1 N3 C31 C36 151.1(6) . . . . ?
Ir1 N3 C39 C38 -153.7(6) . . . . ?
Ir1 N3 C39 C40 22.3(7) . . . . ?
Ir1 N4 C40 C39 15.4(7) . . . . ?
Ir1 N4 C40 C41 -170.6(5) . . . . ?
Ir1 N4 C44 C43 177.1(5) . . . . ?
N1 Ir1 N2 C16 132(3) . . . . ?
N1 Ir1 N2 C24 -46(3) . . . . ?
N1 Ir1 N3 C31 104.8(6) . . . . ?
N1 Ir1 N3 C39 -94.0(5) . . . . ?
N1 Ir1 N4 C40 98.3(5) . . . . ?
N1 Ir1 N4 C44 -77.0(5) . . . . ?
N1 Ir1 C15 C10 2.9(4) . . . . ?
N1 Ir1 C15 C14 -175.4(7) . . . . ?
N1 Ir1 C30 C25 180.0(5) . . . . ?
N1 Ir1 C30 C29 -5.7(7) . . . . ?
N1 C1 C2 C3 -4.5(12) . . . . ?
N1 C9 C10 C11 166.0(6) . . . . ?
N1 C9 C10 C15 -8.6(8) . . . . ?
N2 Ir1 N1 C1 138(3) . . . . ?
N2 Ir1 N1 C9 -45(3) . . . . ?
N2 Ir1 N3 C31 -73.1(6) . . . . ?
N2 Ir1 N3 C39 88.0(5) . . . . ?
N2 Ir1 N4 C40 -84.6(5) . . . . ?
N2 Ir1 N4 C44 100.0(5) . . . . ?
N2 Ir1 C15 C10 -179.6(5) . . . . ?
N2 Ir1 C15 C14 2.1(7) . . . . ?
N2 Ir1 C30 C25 3.0(5) . . . . ?
N2 Ir1 C30 C29 177.4(7) . . . . ?
N2 C16 C17 C18 3.9(12) . . . . ?
N2 C24 C25 C26 -165.6(9) . . . . ?
N2 C24 C25 C30 6.4(9) . . . . ?
N3 Ir1 N1 C1 -11.5(6) . . . . ?
N3 Ir1 N1 C9 164.8(5) . . . . ?
N3 Ir1 N2 C16 -77.7(6) . . . . ?
N3 Ir1 N2 C24 103.6(5) . . . . ?
N3 Ir1 N4 C40 -2.8(5) . . . . ?
N3 Ir1 N4 C44 -178.2(6) . . . . ?
N3 Ir1 C15 C10 -85.2(19) . . . . ?
N3 Ir1 C15 C14 97(2) . . . . ?
N3 Ir1 C30 C25 -78.2(6) . . . . ?
N3 Ir1 C30 C29 96.1(7) . . . . ?
N3 C31 C32 C33 175.9(9) . . . . ?
N3 C31 C36 C35 -179.0(9) . . . . ?
N3 C31 C36 C37 2.6(12) . . . . ?
N3 C39 C40 N4 -25.9(9) . . . . ?
N3 C39 C40 C41 160.4(7) . . . . ?
N4 Ir1 N1 C1 -86.6(5) . . . . ?
N4 Ir1 N1 C9 89.6(5) . . . . ?
N4 Ir1 N2 C16 -2.6(6) . . . . ?
N4 Ir1 N2 C24 178.8(5) . . . . ?
N4 Ir1 N3 C31 -171.9(6) . . . . ?
N4 Ir1 N3 C39 -10.7(5) . . . . ?
N4 Ir1 C15 C10 -81.7(5) . . . . ?
N4 Ir1 C15 C14 100.0(6) . . . . ?
N4 Ir1 C30 C25 -23(4) . . . . ?
N4 Ir1 C30 C29 152(3) . . . . ?
N4 C40 C41 N5 170.4(7) . . . . ?
N4 C40 C41 C42 -9.2(9) . . . . ?
N5 C41 C42 C43 -172.9(6) . . . . ?
N5 C41 C42 C45 3.8(7) . . . . ?
C1 N1 C9 C8 7.8(9) . . . . ?
C1 N1 C9 C10 -172.4(6) . . . . ?
C1 C2 C3 C4 -173.8(8) . . . . ?
C1 C2 C3 C8 2.6(11) . . . . ?
C5 C6 C7 C8 4.1(19) . . . . ?
C2 C3 C4 C5 175.5(10) . . . . ?
C2 C3 C8 C7 -172.8(7) . . . . ?
C2 C3 C8 C9 4.0(10) . . . . ?
C3 C8 C9 N1 -9.3(9) . . . . ?
C3 C8 C9 C10 171.0(6) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
C4 C3 C8 C7 3.8(11) . . . . ?
C4 C3 C8 C9 -179.4(7) . . . . ?
C6 C5 C4 C3 -0.5(18) . . . . ?
C6 C7 C8 C3 -5.3(13) . . . . ?
C6 C7 C8 C9 178.1(9) . . . . ?
C7 C8 C9 N1 167.3(7) . . . . ?
C7 C8 C9 C10 -12.4(11) . . . . ?
C8 C3 C4 C5 -0.9(13) . . . . ?
C8 C9 C10 C11 -14.3(10) . . . . ?
C8 C9 C10 C15 171.1(6) . . . . ?
C9 N1 C1 C2 -0.9(11) . . . . ?
C9 C10 C11 C12 -177.2(6) . . . . ?
C9 C10 C15 Ir1 2.1(7) . . . . ?
C9 C10 C15 C14 -179.5(6) . . . . ?
C10 C11 C12 C13 -1.7(11) . . . . ?
C11 C10 C15 Ir1 -173.0(5) . . . . ?
C11 C10 C15 C14 5.3(9) . . . . ?
C11 C12 C13 C14 3.6(12) . . . . ?
C12 C13 C14 C15 -0.9(12) . . . . ?
C13 C14 C15 Ir1 174.6(6) . . . . ?
C13 C14 C15 C10 -3.6(10) . . . . ?
C15 Ir1 N1 C1 175.6(6) . . . . ?
C15 Ir1 N1 C9 -8.2(5) . . . . ?
C15 Ir1 N2 C16 95.3(6) . . . . ?
C15 Ir1 N2 C24 -83.4(5) . . . . ?
C15 Ir1 N3 C31 -168.3(17) . . . . ?
C15 Ir1 N3 C39 -7(2) . . . . ?
C15 Ir1 N4 C40 177.6(5) . . . . ?
C15 Ir1 N4 C44 2.3(6) . . . . ?
C15 Ir1 C30 C25 100.9(6) . . . . ?
C15 Ir1 C30 C29 -84.8(7) . . . . ?
C15 C10 C11 C12 -2.8(10) . . . . ?
C16 N2 C24 C23 -0.6(10) . . . . ?
C16 N2 C24 C25 177.4(7) . . . . ?
C16 C17 C18 C19 178.8(8) . . . . ?
C16 C17 C18 C23 -0.3(11) . . . . ?
C17 C18 C19 C20 -177.3(9) . . . . ?
C17 C18 C23 C22 173.2(8) . . . . ?
C17 C18 C23 C24 -3.4(10) . . . . ?
C18 C19 C20 C21 2.7(16) . . . . ?
C18 C23 C24 N2 4.0(10) . . . . ?
C18 C23 C24 C25 -173.7(7) . . . . ?
C19 C18 C23 C22 -5.9(11) . . . . ?
C19 C18 C23 C24 177.5(8) . . . . ?
C19 C20 C21 C22 -2.8(19) . . . . ?
C20 C21 C22 C23 -1.8(18) . . . . ?
C21 C22 C23 C18 5.9(14) . . . . ?
C21 C22 C23 C24 -177.9(9) . . . . ?
C22 C23 C24 N2 -172.1(8) . . . . ?
C22 C23 C24 C25 10.2(13) . . . . ?
C23 C18 C19 C20 1.7(14) . . . . ?
C23 C24 C25 C26 12.3(14) . . . . ?
C23 C24 C25 C30 -175.7(7) . . . . ?
C24 N2 C16 C17 -3.4(11) . . . . ?
C24 C25 C26 C27 -177.5(11) . . . . ?
C24 C25 C30 Ir1 -6.1(9) . . . . ?
C24 C25 C30 C29 179.1(7) . . . . ?
C25 C26 C27 C28 -7(2) . . . . ?
C26 C25 C30 Ir1 166.7(7) . . . . ?
C26 C25 C30 C29 -8.0(12) . . . . ?
C26 C27 C28 C29 0.5(19) . . . . ?
C27 C28 C29 C30 1.7(15) . . . . ?
C28 C29 C30 Ir1 -171.8(7) . . . . ?
C28 C29 C30 C25 2.3(12) . . . . ?
C30 Ir1 N1 C1 91.7(6) . . . . ?
C30 Ir1 N1 C9 -92.0(5) . . . . ?
C30 Ir1 N2 C16 179.3(6) . . . . ?
C30 Ir1 N2 C24 0.7(5) . . . . ?
C30 Ir1 N3 C31 4.4(6) . . . . ?
C30 Ir1 N3 C39 165.6(5) . . . . ?
C30 Ir1 N4 C40 -59(3) . . . . ?
C30 Ir1 N4 C44 125(3) . . . . ?
C30 Ir1 C15 C10 101.9(5) . . . . ?
C30 Ir1 C15 C14 -76.3(6) . . . . ?
C30 C25 C26 C27 10.5(16) . . . . ?
C31 N3 C39 C38 9.4(10) . . . . ?
C31 N3 C39 C40 -174.7(6) . . . . ?
C31 C32 C33 C34 5.0(17) . . . . ?
C31 C36 C37 C38 3.4(13) . . . . ?
C32 C31 C36 C35 1.4(13) . . . . ?
C32 C31 C36 C37 -177.1(8) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C34 C35 C36 C31 1.3(17) . . . . ?
C34 C35 C36 C37 179.7(11) . . . . ?
C35 C36 C37 C38 -175.0(9) . . . . ?
C36 C31 C32 C33 -4.4(13) . . . . ?
C36 C37 C38 C39 -3.0(13) . . . . ?
C37 C38 C39 N3 -3.6(11) . . . . ?
C37 C38 C39 C40 -179.3(7) . . . . ?
C38 C39 C40 N4 150.1(7) . . . . ?
C38 C39 C40 C41 -23.6(11) . . . . ?
C39 N3 C31 C32 170.8(7) . . . . ?
C39 N3 C31 C36 -8.9(11) . . . . ?
C39 C40 C41 N5 -16.1(12) . . . . ?
C39 C40 C41 C42 164.3(6) . . . . ?
C40 N4 C44 C43 2.0(10) . . . . ?
C40 C41 C42 C43 6.8(9) . . . . ?
C40 C41 C42 C45 -176.6(6) . . . . ?
C41 N5 C50 C45 0.3(8) . . . . ?
C41 N5 C50 C49 179.7(7) . . . . ?
C41 C42 C43 C44 -0.3(10) . . . . ?
C41 C42 C45 C46 -176.6(8) . . . . ?
C41 C42 C45 C50 -3.5(8) . . . . ?
C42 C43 C44 N4 -4.3(10) . . . . ?
C42 C45 C46 C47 175.9(8) . . . . ?
C42 C45 C50 N5 2.0(8) . . . . ?
C42 C45 C50 C49 -177.4(7) . . . . ?
C43 C42 C45 C46 -0.6(14) . . . . ?
C43 C42 C45 C50 172.5(7) . . . . ?
C44 N4 C40 C39 -169.2(6) . . . . ?
C44 N4 C40 C41 4.9(10) . . . . ?
C45 C42 C43 C44 -175.9(7) . . . . ?
C45 C46 C47 C48 0.5(14) . . . . ?
C46 C45 C50 N5 176.4(7) . . . . ?
C46 C45 C50 C49 -3.1(12) . . . . ?
C46 C47 C48 C49 -5.5(16) . . . . ?
C47 C48 C49 C50 5.8(14) . . . . ?
C48 C49 C50 N5 179.2(8) . . . . ?
C48 C49 C50 C45 -1.4(12) . . . . ?
C50 N5 C41 C40 177.9(7) . . . . ?
C50 N5 C41 C42 -2.5(8) . . . . ?
C50 C45 C46 C47 3.5(12) . . . . ?
C51 N5 C41 C40 -24.7(12) . . . . ?
C51 N5 C41 C42 155.0(7) . . . . ?
C51 N5 C50 C45 -159.3(7) . . . . ?
C51 N5 C50 C49 20.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1814616'
_audit_update_record             
;
2018-01-04 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;
_audit_creation_date             2018-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C47 H33 Ir N5, F6 P, C H2 Cl2'
_chemical_formula_sum            'C48 H35 Cl2 F6 Ir N5 O0 P'
_chemical_formula_weight         1089.88
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   14.5049(8)
_cell_length_b                   12.0032(6)
_cell_length_c                   25.2576(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.719(2)
_cell_angle_gamma                90.00
_cell_volume                     4382.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23272
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.05
_cell_measurement_theta_min      6.27
_exptl_absorpt_coefficient_mu    3.272
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.282
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34154
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6781
_reflns_number_total             9453
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.134
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9453
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1055P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1759
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 P1, F4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C32(H32), C2(H2), C36(H36), C14(H14), C45(H45), C12(H12), C11(H11),
 C26(H26), C31(H31), C35(H35), C37(H37), C43(H43), C16(H16), C22(H22), C13(H13),
  C28(H28), C44(H44), C38(H38), C61(H61), C5(H5), C17(H17), C19(H19), C20(H20),
 C6(H6), C29(H29), C7(H7), C27(H27), C21(H21), C4(H4)
3.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ir1 Ir 0.393430(18) 0.20887(2) 0.406498(10) 0.04569(12) Uani 1 d . . . .
N3 N 0.3035(4) 0.0950(5) 0.4434(2) 0.0486(13) Uani 1 d . . . .
C30 C 0.4677(5) 0.3027(5) 0.3601(3) 0.0502(17) Uani 1 d . . . .
N2 N 0.4803(4) 0.0908(5) 0.3794(2) 0.0506(14) Uani 1 d . . . .
C41 C 0.2338(5) 0.0502(5) 0.4103(3) 0.0487(16) Uani 1 d . . . .
N1 N 0.3213(4) 0.3332(5) 0.4396(2) 0.0517(14) Uani 1 d . . . .
N4 N 0.2966(4) 0.1577(5) 0.3414(2) 0.0517(14) Uani 1 d . . . .
C40 C 0.1637(5) -0.0097(5) 0.4330(3) 0.0461(15) Uani 1 d . . . .
C15 C 0.4809(5) 0.2497(6) 0.4706(3) 0.0510(16) Uani 1 d . . . .
C1 C 0.2372(5) 0.3695(6) 0.4164(3) 0.0586(18) Uani 1 d . . . .
H1 H 0.2169 0.3438 0.3827 0.070 Uiso 1 calc . . R .
C32 C 0.2495(5) 0.0006(6) 0.5184(3) 0.0556(18) Uani 1 d . . . .
H32 H 0.2589 -0.0192 0.5541 0.067 Uiso 1 calc . . R .
C33 C 0.1758(5) -0.0391(6) 0.4871(3) 0.0540(17) Uani 1 d . . . .
C42 C 0.2417(4) 0.0709(5) 0.3537(3) 0.0457(15) Uani 1 d . . . .
C2 C 0.1832(5) 0.4417(6) 0.4415(4) 0.065(2) Uani 1 d . . . .
H2 H 0.1284 0.4671 0.4239 0.078 Uiso 1 calc . . R .
C8 C 0.2936(6) 0.4399(6) 0.5177(3) 0.0593(19) Uani 1 d . . . .
C36 C -0.0165(6) -0.2171(7) 0.5378(5) 0.079(3) Uani 1 d . . . .
H36 H -0.0365 -0.2528 0.5675 0.095 Uiso 1 calc . . R .
C10 C 0.4488(5) 0.3359(6) 0.5023(3) 0.0517(16) Uani 1 d . . . .
C14 C 0.5701(7) 0.2108(6) 0.4818(4) 0.067(2) Uani 1 d . . . .
H14 H 0.5918 0.1532 0.4616 0.081 Uiso 1 calc . . R .
C9 C 0.3535(5) 0.3714(5) 0.4875(3) 0.0486(15) Uani 1 d . . . .
C24 C 0.5489(5) 0.1278(6) 0.3508(3) 0.0570(18) Uani 1 d . . . .
N5 N 0.0794(4) -0.0504(5) 0.4111(2) 0.0552(14) Uani 1 d . . . .
C45 C 0.2621(6) 0.1191(6) 0.2501(3) 0.065(2) Uani 1 d . . . .
H45 H 0.2644 0.1415 0.2150 0.078 Uiso 1 calc . . R .
C12 C 0.5985(6) 0.3436(7) 0.5519(3) 0.069(2) Uani 1 d . . . .
H12 H 0.6383 0.3762 0.5782 0.083 Uiso 1 calc . . R .
C39 C 0.0389(5) -0.1111(6) 0.4496(3) 0.0561(18) Uani 1 d . . . .
C11 C 0.5101(6) 0.3827(6) 0.5420(3) 0.065(2) Uani 1 d . . . .
H11 H 0.4903 0.4418 0.5620 0.078 Uiso 1 calc . . R .
C26 C 0.5761(6) 0.2943(7) 0.2912(4) 0.069(2) Uani 1 d . . . .
H26 H 0.6180 0.2534 0.2732 0.083 Uiso 1 calc . . R .
C31 C 0.3098(5) 0.0715(6) 0.4953(3) 0.0533(17) Uani 1 d . . . .
H31 H 0.3571 0.1044 0.5170 0.064 Uiso 1 calc . . R .
C35 C 0.0690(6) -0.1635(7) 0.5421(4) 0.072(2) Uani 1 d . . . .
H35 H 0.1066 -0.1655 0.5738 0.086 Uiso 1 calc . . R .
C34 C 0.0972(6) -0.1071(6) 0.4982(3) 0.0590(19) Uani 1 d . . . .
C18 C 0.6142(6) -0.0617(7) 0.3534(3) 0.061(2) Uani 1 d . . . .
C23 C 0.6238(6) 0.0542(7) 0.3402(3) 0.0601(19) Uani 1 d . . . .
C37 C -0.0706(8) -0.2188(7) 0.4925(5) 0.083(3) Uani 1 d . . . .
H37 H -0.1271 -0.2558 0.4912 0.100 Uiso 1 calc . . R .
C43 C 0.2042(6) -0.0005(6) 0.3139(3) 0.0589(19) Uani 1 d . . . .
H43 H 0.1722 -0.0642 0.3225 0.071 Uiso 1 calc . . R .
C16 C 0.4757(5) -0.0205(6) 0.3935(3) 0.0578(18) Uani 1 d . . . .
H16 H 0.4286 -0.0435 0.4138 0.069 Uiso 1 calc . . R .
C3 C 0.2084(6) 0.4786(6) 0.4932(3) 0.062(2) Uani 1 d . . . .
C22 C 0.7092(6) 0.0893(8) 0.3212(4) 0.073(2) Uani 1 d . . . .
H22 H 0.7196 0.1645 0.3152 0.088 Uiso 1 calc . . R .
C13 C 0.6280(6) 0.2563(7) 0.5228(4) 0.067(2) Uani 1 d . . . .
H13 H 0.6870 0.2273 0.5305 0.080 Uiso 1 calc . . R .
C28 C 0.4928(7) 0.4633(8) 0.3042(4) 0.078(3) Uani 1 d . . . .
H28 H 0.4823 0.5378 0.2957 0.094 Uiso 1 calc . . R .
C25 C 0.5352(6) 0.2453(7) 0.3343(3) 0.0579(18) Uani 1 d . . . .
C44 C 0.2155(6) 0.0254(7) 0.2616(3) 0.073(2) Uani 1 d . . . .
H44 H 0.1914 -0.0211 0.2344 0.088 Uiso 1 calc . . R .
C38 C -0.0441(6) -0.1667(7) 0.4472(4) 0.072(2) Uani 1 d . . . .
H38 H -0.0820 -0.1693 0.4157 0.087 Uiso 1 calc . . R .
C61 C 0.3060(6) 0.1809(6) 0.2906(3) 0.0579(19) Uani 1 d . . . .
H61 H 0.3432 0.2404 0.2823 0.069 Uiso 1 calc . . R .
C5 C 0.1732(8) 0.5723(10) 0.5727(5) 0.107(4) Uani 1 d . . . .
H5 H 0.1348 0.6182 0.5908 0.129 Uiso 1 calc . . R .
C17 C 0.5366(6) -0.0963(7) 0.3788(3) 0.066(2) Uani 1 d . . . .
H17 H 0.5274 -0.1716 0.3854 0.079 Uiso 1 calc . . R .
C19 C 0.6858(7) -0.1355(9) 0.3416(4) 0.084(3) Uani 1 d . . . .
H19 H 0.6789 -0.2109 0.3487 0.101 Uiso 1 calc . . R .
C20 C 0.7639(8) -0.1013(10) 0.3205(5) 0.094(3) Uani 1 d . . . .
H20 H 0.8087 -0.1523 0.3120 0.113 Uiso 1 calc . . R .
C6 C 0.2557(9) 0.5305(10) 0.5984(5) 0.109(4) Uani 1 d . . . .
H6 H 0.2704 0.5481 0.6339 0.131 Uiso 1 calc . . R .
C29 C 0.4469(6) 0.4146(6) 0.3448(3) 0.066(2) Uani 1 d . . . .
H29 H 0.4032 0.4550 0.3618 0.079 Uiso 1 calc . . R .
C7 C 0.3153(7) 0.4645(8) 0.5727(4) 0.084(3) Uani 1 d . . . .
H7 H 0.3688 0.4365 0.5907 0.101 Uiso 1 calc . . R .
P1 P -0.0116(3) 0.8131(3) 0.20729(12) 0.0962(9) Uani 1 d . . . U
C27 C 0.5550(7) 0.4013(8) 0.2757(4) 0.084(3) Uani 1 d . . . .
H27 H 0.5812 0.4326 0.2468 0.101 Uiso 1 calc . . R .
C21 C 0.7753(6) 0.0135(11) 0.3118(4) 0.097(3) Uani 1 d . . . .
H21 H 0.8302 0.0383 0.2992 0.116 Uiso 1 calc . . R .
C4 C 0.1508(7) 0.5453(8) 0.5222(4) 0.083(3) Uani 1 d . . . .
H4 H 0.0954 0.5713 0.5056 0.100 Uiso 1 calc . . R .
F6 F -0.0010(9) 0.9048(9) 0.1660(5) 0.216(5) Uani 1 d . . . .
F1 F -0.0266(10) 0.7151(12) 0.2417(6) 0.308(11) Uani 1 d . . . .
F2 F 0.0719(8) 0.7582(14) 0.1825(7) 0.265(7) Uani 1 d . . . .
F5 F -0.0960(13) 0.8724(12) 0.2240(7) 0.315(10) Uani 1 d . . . .
C46 C 0.0234(5) -0.0099(7) 0.3641(3) 0.067(2) Uani 1 d . . . .
H46A H 0.0541 0.0519 0.3490 0.101 Uiso 1 calc . . GR .
H46B H -0.0360 0.0137 0.3742 0.101 Uiso 1 calc . . GR .
H46C H 0.0153 -0.0686 0.3384 0.101 Uiso 1 calc . . GR .
F3 F -0.0809(7) 0.7552(9) 0.1674(4) 0.179(4) Uani 1 d . . . .
F4 F 0.0595(13) 0.8540(16) 0.2483(5) 0.346(12) Uani 1 d . . . U
Cl2 Cl 0.1221(5) 0.6941(3) 0.3762(2) 0.199(3) Uani 1 d . . . .
Cl1 Cl 0.2761(6) 0.6854(7) 0.3151(2) 0.230(3) Uani 1 d . . . .
C47 C 0.1620(15) 0.6334(14) 0.3236(7) 0.178(8) Uani 1 d . . . .
H47A H 0.1212 0.6493 0.2921 0.214 Uiso 1 calc . . R .
H47B H 0.1642 0.5533 0.3286 0.214 Uiso 1 calc . . R .


_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 N3 2.154(6) . ?
Ir1 C30 2.002(8) . ?
Ir1 N2 2.050(6) . ?
Ir1 N1 2.042(6) . ?
Ir1 N4 2.162(5) . ?
Ir1 C15 2.032(7) . ?
N3 C41 1.367(9) . ?
N3 C31 1.337(9) . ?
C30 C25 1.401(11) . ?
C30 C29 1.423(10) . ?
N2 C24 1.352(10) . ?
N2 C16 1.386(9) . ?
C41 C40 1.406(10) . ?
C41 C42 1.466(10) . ?
N1 C1 1.380(9) . ?
N1 C9 1.340(9) . ?
N4 C42 1.362(9) . ?
N4 C61 1.330(9) . ?
C40 C33 1.408(10) . ?
C40 N5 1.388(9) . ?
C15 C10 1.412(11) . ?
C15 C14 1.384(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.359(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.363(10) . ?
C32 C31 1.383(10) . ?
C33 C34 1.448(11) . ?
C42 C43 1.396(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.399(12) . ?
C8 C9 1.457(10) . ?
C8 C3 1.414(11) . ?
C8 C7 1.429(12) . ?
C36 H36 0.9300 . ?
C36 C35 1.394(13) . ?
C36 C37 1.334(15) . ?
C10 C9 1.465(10) . ?
C10 C11 1.401(10) . ?
C14 H14 0.9300 . ?
C14 C13 1.389(11) . ?
C24 C23 1.442(10) . ?
C24 C25 1.480(11) . ?
N5 C39 1.385(9) . ?
N5 C46 1.464(9) . ?
C45 H45 0.9300 . ?
C45 C44 1.355(11) . ?
C45 C61 1.377(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.370(11) . ?
C12 C13 1.368(12) . ?
C39 C34 1.433(11) . ?
C39 C38 1.375(11) . ?
C11 H11 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.409(12) . ?
C26 C27 1.371(12) . ?
C31 H31 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.389(11) . ?
C18 C23 1.440(11) . ?
C18 C17 1.404(12) . ?
C18 C19 1.414(12) . ?
C23 C22 1.429(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(13) . ?
C43 H43 0.9300 . ?
C43 C44 1.380(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.341(10) . ?
C3 C4 1.405(11) . ?
C22 H22 0.9300 . ?
C22 C21 1.357(13) . ?
C13 H13 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.398(12) . ?
C28 C27 1.410(13) . ?
C44 H44 0.9300 . ?
C38 H38 0.9300 . ?
C61 H61 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.405(15) . ?
C5 C4 1.331(14) . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.355(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.407(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(13) . ?
C29 H29 0.9300 . ?
C7 H7 0.9300 . ?
P1 F6 1.532(10) . ?
P1 F1 1.490(10) . ?
P1 F2 1.555(13) . ?
P1 F5 1.506(14) . ?
P1 F3 1.530(10) . ?
P1 F4 1.484(11) . ?
C27 H27 0.9300 . ?
C21 H21 0.9300 . ?
C4 H4 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
Cl2 C47 1.660(15) . ?
Cl1 C47 1.80(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?

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
N3 Ir1 N4 76.7(2) . . ?
C30 Ir1 N3 169.8(2) . . ?
C30 Ir1 N2 79.6(3) . . ?
C30 Ir1 N1 98.5(3) . . ?
C30 Ir1 N4 93.5(3) . . ?
C30 Ir1 C15 90.0(3) . . ?
N2 Ir1 N3 96.7(2) . . ?
N2 Ir1 N4 85.9(2) . . ?
N1 Ir1 N3 86.4(2) . . ?
N1 Ir1 N2 172.6(2) . . ?
N1 Ir1 N4 101.3(2) . . ?
C15 Ir1 N3 99.7(3) . . ?
C15 Ir1 N2 94.1(3) . . ?
C15 Ir1 N1 78.7(3) . . ?
C15 Ir1 N4 176.4(3) . . ?
C41 N3 Ir1 115.3(4) . . ?
C31 N3 Ir1 124.3(5) . . ?
C31 N3 C41 120.3(6) . . ?
C25 C30 Ir1 115.2(5) . . ?
C25 C30 C29 118.6(8) . . ?
C29 C30 Ir1 125.3(6) . . ?
C24 N2 Ir1 116.8(5) . . ?
C24 N2 C16 120.4(6) . . ?
C16 N2 Ir1 122.5(5) . . ?
N3 C41 C40 118.4(6) . . ?
N3 C41 C42 114.7(6) . . ?
C40 C41 C42 127.0(6) . . ?
C1 N1 Ir1 121.4(5) . . ?
C9 N1 Ir1 117.9(5) . . ?
C9 N1 C1 120.4(6) . . ?
C42 N4 Ir1 113.5(4) . . ?
C61 N4 Ir1 124.2(5) . . ?
C61 N4 C42 119.2(6) . . ?
C41 C40 C33 119.1(6) . . ?
N5 C40 C41 131.3(6) . . ?
N5 C40 C33 109.6(6) . . ?
C10 C15 Ir1 114.6(5) . . ?
C14 C15 Ir1 126.5(6) . . ?
C14 C15 C10 118.5(7) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 N1 121.7(7) . . ?
C2 C1 H1 119.2 . . ?
C33 C32 H32 121.2 . . ?
C33 C32 C31 117.6(7) . . ?
C31 C32 H32 121.2 . . ?
C40 C33 C34 106.9(6) . . ?
C32 C33 C40 120.4(7) . . ?
C32 C33 C34 132.6(7) . . ?
N4 C42 C41 116.5(6) . . ?
N4 C42 C43 120.4(7) . . ?
C43 C42 C41 122.8(6) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.4(7) . . ?
C3 C2 H2 119.3 . . ?
C3 C8 C9 119.6(7) . . ?
C3 C8 C7 118.2(8) . . ?
C7 C8 C9 122.1(7) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C37 C36 C35 122.0(10) . . ?
C15 C10 C9 114.6(6) . . ?
C11 C10 C15 118.7(7) . . ?
C11 C10 C9 126.6(7) . . ?
C15 C14 H14 119.4 . . ?
C15 C14 C13 121.2(8) . . ?
C13 C14 H14 119.4 . . ?
N1 C9 C8 119.1(6) . . ?
N1 C9 C10 112.5(6) . . ?
C8 C9 C10 128.4(6) . . ?
N2 C24 C23 119.7(7) . . ?
N2 C24 C25 112.1(7) . . ?
C23 C24 C25 128.2(7) . . ?
C40 N5 C46 128.2(6) . . ?
C39 N5 C40 108.3(6) . . ?
C39 N5 C46 120.3(6) . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C61 119.7(7) . . ?
C61 C45 H45 120.2 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C13 C12 C11 119.6(7) . . ?
N5 C39 C34 109.3(6) . . ?
C38 C39 N5 130.2(8) . . ?
C38 C39 C34 120.4(8) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(8) . . ?
C12 C11 H11 119.2 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C27 C26 C25 120.9(9) . . ?
N3 C31 C32 123.3(7) . . ?
N3 C31 H31 118.4 . . ?
C32 C31 H31 118.4 . . ?
C36 C35 H35 120.6 . . ?
C34 C35 C36 118.8(9) . . ?
C34 C35 H35 120.6 . . ?
C39 C34 C33 105.7(6) . . ?
C35 C34 C33 135.9(8) . . ?
C35 C34 C39 118.4(8) . . ?
C17 C18 C23 119.2(7) . . ?
C17 C18 C19 122.8(8) . . ?
C19 C18 C23 118.0(9) . . ?
C18 C23 C24 117.5(7) . . ?
C22 C23 C24 124.6(8) . . ?
C22 C23 C18 117.7(8) . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(10) . . ?
C38 C37 H37 119.4 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.7(7) . . ?
C44 C43 H43 120.6 . . ?
N2 C16 H16 118.7 . . ?
C17 C16 N2 122.5(8) . . ?
C17 C16 H16 118.7 . . ?
C2 C3 C8 117.1(7) . . ?
C2 C3 C4 123.1(8) . . ?
C4 C3 C8 119.6(8) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(10) . . ?
C21 C22 H22 119.8 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.3(7) . . ?
C12 C13 H13 119.8 . . ?
C29 C28 H28 119.4 . . ?
C29 C28 C27 121.2(8) . . ?
C27 C28 H28 119.4 . . ?
C30 C25 C24 114.8(7) . . ?
C30 C25 C26 120.6(7) . . ?
C26 C25 C24 124.0(8) . . ?
C45 C44 C43 119.5(7) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C39 C38 C37 119.0(9) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
N4 C61 C45 121.8(7) . . ?
N4 C61 H61 119.1 . . ?
C45 C61 H61 119.1 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.1(9) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(8) . . ?
C16 C17 H17 120.1 . . ?
C18 C19 H19 118.5 . . ?
C20 C19 C18 123.1(10) . . ?
C20 C19 H19 118.5 . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.1(10) . . ?
C21 C20 H20 121.0 . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.2(11) . . ?
C7 C6 H6 118.9 . . ?
C30 C29 H29 120.3 . . ?
C28 C29 C30 119.3(9) . . ?
C28 C29 H29 120.3 . . ?
C8 C7 H7 120.6 . . ?
C6 C7 C8 118.7(9) . . ?
C6 C7 H7 120.6 . . ?
F6 P1 F2 84.6(8) . . ?
F1 P1 F6 172.8(9) . . ?
F1 P1 F2 93.2(10) . . ?
F1 P1 F5 92.8(10) . . ?
F1 P1 F3 84.5(7) . . ?
F5 P1 F6 88.9(8) . . ?
F5 P1 F2 172.3(10) . . ?
F5 P1 F3 83.8(9) . . ?
F3 P1 F6 88.6(7) . . ?
F3 P1 F2 92.0(8) . . ?
F4 P1 F6 97.8(8) . . ?
F4 P1 F1 88.9(8) . . ?
F4 P1 F2 84.4(10) . . ?
F4 P1 F5 100.5(11) . . ?
F4 P1 F3 172.3(10) . . ?
C26 C27 C28 119.0(9) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C22 C21 C20 122.4(10) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(9) . . ?
C5 C4 H4 119.0 . . ?
N5 C46 H46A 109.5 . . ?
N5 C46 H46B 109.5 . . ?
N5 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl2 C47 Cl1 109.1(12) . . ?
Cl2 C47 H47A 109.9 . . ?
Cl2 C47 H47B 109.9 . . ?
Cl1 C47 H47A 109.9 . . ?
Cl1 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?

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 N3 C41 C40 -169.5(5) . . . . ?
Ir1 N3 C41 C42 10.7(7) . . . . ?
Ir1 N3 C31 C32 178.0(5) . . . . ?
Ir1 C30 C25 C24 -7.6(8) . . . . ?
Ir1 C30 C25 C26 164.5(6) . . . . ?
Ir1 C30 C29 C28 -167.3(6) . . . . ?
Ir1 N2 C24 C23 166.7(5) . . . . ?
Ir1 N2 C24 C25 -12.9(8) . . . . ?
Ir1 N2 C16 C17 -175.2(6) . . . . ?
Ir1 N1 C1 C2 171.4(6) . . . . ?
Ir1 N1 C9 C8 -165.6(5) . . . . ?
Ir1 N1 C9 C10 14.4(8) . . . . ?
Ir1 N4 C42 C41 19.4(7) . . . . ?
Ir1 N4 C42 C43 -153.9(6) . . . . ?
Ir1 N4 C61 C45 158.5(6) . . . . ?
Ir1 C15 C10 C9 7.2(9) . . . . ?
Ir1 C15 C10 C11 -169.4(6) . . . . ?
Ir1 C15 C14 C13 170.8(7) . . . . ?
N3 Ir1 C30 C25 -68.4(16) . . . . ?
N3 Ir1 C30 C29 100.3(15) . . . . ?
N3 Ir1 N2 C24 177.7(5) . . . . ?
N3 Ir1 N2 C16 -8.2(6) . . . . ?
N3 Ir1 N1 C1 -81.3(6) . . . . ?
N3 Ir1 N1 C9 92.3(5) . . . . ?
N3 Ir1 N4 C42 -10.2(5) . . . . ?
N3 Ir1 N4 C61 -170.1(6) . . . . ?
N3 Ir1 C15 C10 -84.2(6) . . . . ?
N3 Ir1 C15 C14 103.6(7) . . . . ?
N3 C41 C40 C33 -11.5(10) . . . . ?
N3 C41 C40 N5 169.8(7) . . . . ?
N3 C41 C42 N4 -20.3(8) . . . . ?
N3 C41 C42 C43 152.9(7) . . . . ?
C30 Ir1 N3 C41 -17.2(16) . . . . ?
C30 Ir1 N3 C31 166.1(13) . . . . ?
C30 Ir1 N2 C24 7.3(5) . . . . ?
C30 Ir1 N2 C16 -178.7(6) . . . . ?
C30 Ir1 N1 C1 89.7(6) . . . . ?
C30 Ir1 N1 C9 -96.7(6) . . . . ?
C30 Ir1 N4 C42 166.9(5) . . . . ?
C30 Ir1 N4 C61 7.0(6) . . . . ?
C30 Ir1 C15 C10 98.8(6) . . . . ?
C30 Ir1 C15 C14 -73.4(7) . . . . ?
N2 Ir1 N3 C41 -84.8(5) . . . . ?
N2 Ir1 N3 C31 98.5(6) . . . . ?
N2 Ir1 C30 C25 0.6(5) . . . . ?
N2 Ir1 C30 C29 169.3(7) . . . . ?
N2 Ir1 N1 C1 163.7(16) . . . . ?
N2 Ir1 N1 C9 -23(2) . . . . ?
N2 Ir1 N4 C42 87.6(5) . . . . ?
N2 Ir1 N4 C61 -72.3(6) . . . . ?
N2 Ir1 C15 C10 178.3(6) . . . . ?
N2 Ir1 C15 C14 6.1(7) . . . . ?
N2 C24 C23 C18 10.0(10) . . . . ?
N2 C24 C23 C22 -165.4(7) . . . . ?
N2 C24 C25 C30 13.2(9) . . . . ?
N2 C24 C25 C26 -158.5(8) . . . . ?
N2 C16 C17 C18 7.3(12) . . . . ?
C41 N3 C31 C32 1.4(11) . . . . ?
C41 C40 C33 C32 7.3(11) . . . . ?
C41 C40 C33 C34 -175.5(6) . . . . ?
C41 C40 N5 C39 175.6(7) . . . . ?
C41 C40 N5 C46 -24.8(12) . . . . ?
C41 C42 C43 C44 -179.7(7) . . . . ?
N1 Ir1 N3 C41 102.0(5) . . . . ?
N1 Ir1 N3 C31 -74.8(6) . . . . ?
N1 Ir1 C30 C25 173.4(6) . . . . ?
N1 Ir1 C30 C29 -17.9(7) . . . . ?
N1 Ir1 N2 C24 -68(2) . . . . ?
N1 Ir1 N2 C16 106.2(18) . . . . ?
N1 Ir1 N4 C42 -93.7(5) . . . . ?
N1 Ir1 N4 C61 106.4(6) . . . . ?
N1 Ir1 C15 C10 0.1(6) . . . . ?
N1 Ir1 C15 C14 -172.1(8) . . . . ?
N1 C1 C2 C3 -3.1(12) . . . . ?
N4 Ir1 N3 C41 -0.6(5) . . . . ?
N4 Ir1 N3 C31 -177.3(6) . . . . ?
N4 Ir1 C30 C25 -84.6(6) . . . . ?
N4 Ir1 C30 C29 84.1(7) . . . . ?
N4 Ir1 N2 C24 101.6(5) . . . . ?
N4 Ir1 N2 C16 -84.3(6) . . . . ?
N4 Ir1 N1 C1 -5.7(6) . . . . ?
N4 Ir1 N1 C9 167.9(5) . . . . ?
N4 Ir1 C15 C10 -91(4) . . . . ?
N4 Ir1 C15 C14 96(4) . . . . ?
N4 C42 C43 C44 -6.8(11) . . . . ?
C40 C41 C42 N4 159.9(6) . . . . ?
C40 C41 C42 C43 -26.9(11) . . . . ?
C40 C33 C34 C39 -2.4(8) . . . . ?
C40 C33 C34 C35 177.9(9) . . . . ?
C40 N5 C39 C34 1.7(8) . . . . ?
C40 N5 C39 C38 179.7(8) . . . . ?
C15 Ir1 N3 C41 179.9(5) . . . . ?
C15 Ir1 N3 C31 3.1(6) . . . . ?
C15 Ir1 C30 C25 94.8(6) . . . . ?
C15 Ir1 C30 C29 -96.5(7) . . . . ?
C15 Ir1 N2 C24 -82.0(5) . . . . ?
C15 Ir1 N2 C16 92.1(6) . . . . ?
C15 Ir1 N1 C1 178.0(6) . . . . ?
C15 Ir1 N1 C9 -8.4(5) . . . . ?
C15 Ir1 N4 C42 -3(4) . . . . ?
C15 Ir1 N4 C61 -163(4) . . . . ?
C15 C10 C9 N1 -13.8(9) . . . . ?
C15 C10 C9 C8 166.1(7) . . . . ?
C15 C10 C11 C12 -2.8(12) . . . . ?
C15 C14 C13 C12 -2.1(15) . . . . ?
C1 N1 C9 C8 8.1(10) . . . . ?
C1 N1 C9 C10 -172.0(6) . . . . ?
C1 C2 C3 C8 1.7(12) . . . . ?
C1 C2 C3 C4 -174.2(8) . . . . ?
C32 C33 C34 C39 174.3(8) . . . . ?
C32 C33 C34 C35 -5.3(15) . . . . ?
C33 C40 N5 C39 -3.2(8) . . . . ?
C33 C40 N5 C46 156.4(7) . . . . ?
C33 C32 C31 N3 -5.7(11) . . . . ?
C42 C41 C40 C33 168.2(7) . . . . ?
C42 C41 C40 N5 -10.5(12) . . . . ?
C42 N4 C61 C45 -0.3(11) . . . . ?
C42 C43 C44 C45 -0.3(13) . . . . ?
C2 C3 C4 C5 174.8(11) . . . . ?
C8 C3 C4 C5 -1.0(15) . . . . ?
C36 C35 C34 C33 176.6(8) . . . . ?
C36 C35 C34 C39 -3.0(12) . . . . ?
C36 C37 C38 C39 -0.8(15) . . . . ?
C10 C15 C14 C13 -1.1(13) . . . . ?
C14 C15 C10 C9 -179.9(7) . . . . ?
C14 C15 C10 C11 3.5(12) . . . . ?
C9 N1 C1 C2 -2.0(11) . . . . ?
C9 C8 C3 C2 4.4(11) . . . . ?
C9 C8 C3 C4 -179.6(7) . . . . ?
C9 C8 C7 C6 179.5(9) . . . . ?
C9 C10 C11 C12 -179.0(8) . . . . ?
C24 N2 C16 C17 -1.4(11) . . . . ?
C24 C23 C22 C21 -179.2(8) . . . . ?
N5 C40 C33 C32 -173.7(7) . . . . ?
N5 C40 C33 C34 3.5(8) . . . . ?
N5 C39 C34 C33 0.5(8) . . . . ?
N5 C39 C34 C35 -179.8(7) . . . . ?
N5 C39 C38 C37 -177.9(8) . . . . ?
C11 C10 C9 N1 162.4(7) . . . . ?
C11 C10 C9 C8 -17.6(12) . . . . ?
C11 C12 C13 C14 2.9(15) . . . . ?
C31 N3 C41 C40 7.3(9) . . . . ?
C31 N3 C41 C42 -172.5(6) . . . . ?
C31 C32 C33 C40 1.2(11) . . . . ?
C31 C32 C33 C34 -175.2(7) . . . . ?
C35 C36 C37 C38 -0.2(16) . . . . ?
C34 C39 C38 C37 0.0(13) . . . . ?
C18 C23 C22 C21 5.4(12) . . . . ?
C18 C19 C20 C21 2.4(17) . . . . ?
C23 C24 C25 C30 -166.4(7) . . . . ?
C23 C24 C25 C26 21.9(13) . . . . ?
C23 C18 C17 C16 -4.3(12) . . . . ?
C23 C18 C19 C20 2.6(14) . . . . ?
C23 C22 C21 C20 -0.5(16) . . . . ?
C37 C36 C35 C34 2.2(14) . . . . ?
C16 N2 C24 C23 -7.5(10) . . . . ?
C16 N2 C24 C25 172.9(6) . . . . ?
C3 C8 C9 N1 -9.4(10) . . . . ?
C3 C8 C9 C10 170.7(7) . . . . ?
C3 C8 C7 C6 -4.1(14) . . . . ?
C13 C12 C11 C10 -0.4(14) . . . . ?
C25 C30 C29 C28 1.1(11) . . . . ?
C25 C24 C23 C18 -170.5(7) . . . . ?
C25 C24 C23 C22 14.2(12) . . . . ?
C25 C26 C27 C28 1.4(14) . . . . ?
C44 C45 C61 N4 -6.8(13) . . . . ?
C38 C39 C34 C33 -177.8(7) . . . . ?
C38 C39 C34 C35 2.0(11) . . . . ?
C61 N4 C42 C41 -179.6(6) . . . . ?
C61 N4 C42 C43 7.1(10) . . . . ?
C61 C45 C44 C43 6.9(13) . . . . ?
C5 C6 C7 C8 1.5(17) . . . . ?
C17 C18 C23 C24 -4.1(11) . . . . ?
C17 C18 C23 C22 171.6(7) . . . . ?
C17 C18 C19 C20 -175.3(9) . . . . ?
C19 C18 C23 C24 177.9(7) . . . . ?
C19 C18 C23 C22 -6.4(11) . . . . ?
C19 C18 C17 C16 173.6(8) . . . . ?
C19 C20 C21 C22 -3.5(17) . . . . ?
C6 C5 C4 C3 -1.7(19) . . . . ?
C29 C30 C25 C24 -177.1(7) . . . . ?
C29 C30 C25 C26 -5.1(11) . . . . ?
C29 C28 C27 C26 -5.4(14) . . . . ?
C7 C8 C9 N1 167.0(8) . . . . ?
C7 C8 C9 C10 -12.9(12) . . . . ?
C7 C8 C3 C2 -172.1(8) . . . . ?
C7 C8 C3 C4 3.9(12) . . . . ?
C27 C26 C25 C30 3.9(13) . . . . ?
C27 C26 C25 C24 175.1(8) . . . . ?
C27 C28 C29 C30 4.1(13) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C46 N5 C39 C34 -159.9(7) . . . . ?
C46 N5 C39 C38 18.2(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
