# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Mesnpy
_database_code_depnum_ccdc_archive 'CCDC 1892241'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-03-06 downloaded from the CCDC.
;
_audit_creation_date             2017-05-04
_audit_creation_method           'by CrystalStructure 4.2'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H21 N'
_chemical_formula_moiety         'C24 H21 N'
_chemical_formula_weight         323.44
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.7072(12)
_cell_length_b                   8.7165(11)
_cell_length_c                   11.9416(17)
_cell_angle_alpha                81.214(11)
_cell_angle_beta                 84.274(12)
_cell_angle_gamma                80.451(11)
_cell_volume                     880.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1933
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      25.30
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             344.00
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_T_max  0.993

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            13987
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_min         1.731
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3204
_reflns_number_gt                2388
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1165
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3204
_refine_ls_number_parameters     229
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0764P)²+0.0633P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
N1 N 0.13668(14) 0.44807(15) 0.35535(10) 0.0302(3) Uani 1 1 d . . . . .
C2 C 0.23370(17) 0.45571(17) 0.25946(12) 0.0266(3) Uani 1 1 d . . . . .
C3 C 0.37721(17) 0.35889(17) 0.25186(12) 0.0276(4) Uani 1 1 d . . . . .
H3 H 0.4414 0.3664 0.1827 0.033 Uiso 1 1 calc R U . . .
C4 C 0.42799(17) 0.25169(18) 0.34362(12) 0.0280(4) Uani 1 1 d . . . . .
C5 C 0.32615(18) 0.24247(19) 0.44172(13) 0.0334(4) Uani 1 1 d . . . . .
H5 H 0.3536 0.1692 0.5068 0.040 Uiso 1 1 calc R U . . .
C6 C 0.18534(18) 0.34139(19) 0.44249(13) 0.0327(4) Uani 1 1 d . . . . .
H6 H 0.1177 0.3332 0.5099 0.039 Uiso 1 1 calc R U . . .
C7 C 0.18671(16) 0.57848(17) 0.16261(12) 0.0263(3) Uani 1 1 d . . . . .
C8 C 0.29743(17) 0.66665(18) 0.10907(13) 0.0310(4) Uani 1 1 d . . . . .
H8 H 0.3997 0.6459 0.1345 0.037 Uiso 1 1 calc R U . . .
C9 C 0.26345(18) 0.78629(19) 0.01796(14) 0.0357(4) Uani 1 1 d . . . . .
H9 H 0.3422 0.8449 -0.0174 0.043 Uiso 1 1 calc R U . . .
C10 C 0.11771(19) 0.81797(19) -0.01938(13) 0.0354(4) Uani 1 1 d . . . . .
H10 H 0.0950 0.8995 -0.0806 0.043 Uiso 1 1 calc R U . . .
C11 C -0.00095(17) 0.73097(18) 0.03181(13) 0.0295(4) Uani 1 1 d . . . . .
C12 C -0.15185(18) 0.7617(2) -0.00810(13) 0.0358(4) Uani 1 1 d . . . . .
H12 H -0.1750 0.8436 -0.0690 0.043 Uiso 1 1 calc R U . . .
C13 C -0.26474(18) 0.6754(2) 0.03962(14) 0.0375(4) Uani 1 1 d . . . . .
H13 H -0.3658 0.6974 0.0121 0.045 Uiso 1 1 calc R U . . .
C14 C -0.23129(18) 0.5538(2) 0.12953(14) 0.0355(4) Uani 1 1 d . . . . .
H14 H -0.3102 0.4937 0.1621 0.043 Uiso 1 1 calc R U . . .
C15 C -0.08792(17) 0.52099(18) 0.17068(13) 0.0308(4) Uani 1 1 d . . . . .
H15 H -0.0680 0.4381 0.2315 0.037 Uiso 1 1 calc R U . . .
C16 C 0.03288(16) 0.60890(17) 0.12412(12) 0.0264(3) Uani 1 1 d . . . . .
C17 C 0.58756(17) 0.15675(17) 0.33829(12) 0.0275(4) Uani 1 1 d . . . . .
C18 C 0.61793(17) 0.02136(18) 0.28454(12) 0.0283(4) Uani 1 1 d . . . . .
C19 C 0.76904(17) -0.06002(18) 0.27794(12) 0.0296(4) Uani 1 1 d . . . . .
H19 H 0.7896 -0.1518 0.2417 0.036 Uiso 1 1 calc R U . . .
C20 C 0.89089(17) -0.01142(18) 0.32264(12) 0.0295(4) Uani 1 1 d . . . . .
C21 C 0.85803(18) 0.12211(19) 0.37608(13) 0.0323(4) Uani 1 1 d . . . . .
H21 H 0.9403 0.1565 0.4074 0.039 Uiso 1 1 calc R U . . .
C22 C 0.70829(18) 0.20747(18) 0.38528(13) 0.0316(4) Uani 1 1 d . . . . .
C23 C 0.48912(19) -0.0381(2) 0.23658(16) 0.0426(4) Uani 1 1 d . . . . .
H23A H 0.4364 0.0457 0.1829 0.051 Uiso 1 1 calc R U . . .
H23B H 0.4137 -0.0708 0.2985 0.051 Uiso 1 1 calc R U . . .
H23C H 0.5335 -0.1280 0.1972 0.051 Uiso 1 1 calc R U . . .
C24 C 1.05498(18) -0.0983(2) 0.31167(14) 0.0389(4) Uani 1 1 d . . . . .
H24A H 1.1210 -0.0574 0.3583 0.047 Uiso 1 1 calc R U . . .
H24B H 1.0961 -0.0835 0.2320 0.047 Uiso 1 1 calc R U . . .
H24C H 1.0546 -0.2104 0.3376 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6810(2) 0.3520(2) 0.44351(17) 0.0460(5) Uani 1 1 d . . . . .
H25A H 0.6203 0.3314 0.5163 0.055 Uiso 1 1 calc R U . . .
H25B H 0.6234 0.4393 0.3953 0.055 Uiso 1 1 calc R U . . .
H25C H 0.7817 0.3795 0.4569 0.055 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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
N1 C6 1.337(2) . ?
N1 C2 1.3533(19) . ?
C2 C3 1.390(2) . ?
C2 C7 1.490(2) . ?
C3 C4 1.384(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(2) . ?
C4 C17 1.495(2) . ?
C5 C6 1.377(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.379(2) . ?
C7 C16 1.429(2) . ?
C8 C9 1.405(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.358(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.417(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.412(2) . ?
C11 C16 1.427(2) . ?
C12 C13 1.364(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.357(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.422(2) . ?
C15 H15 0.9500 . ?
C17 C22 1.401(2) . ?
C17 C18 1.403(2) . ?
C18 C19 1.388(2) . ?
C18 C23 1.505(2) . ?
C19 C20 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(2) . ?
C20 C24 1.505(2) . ?
C21 C22 1.393(2) . ?
C21 H21 0.9500 . ?
C22 C25 1.504(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
C6 N1 C2 116.54(13) . . ?
N1 C2 C3 121.93(13) . . ?
N1 C2 C7 117.96(13) . . ?
C3 C2 C7 120.02(12) . . ?
C4 C3 C2 120.97(13) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 116.80(14) . . ?
C3 C4 C17 120.85(12) . . ?
C5 C4 C17 122.28(13) . . ?
C6 C5 C4 118.84(14) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
N1 C6 C5 124.88(14) . . ?
N1 C6 H6 117.6 . . ?
C5 C6 H6 117.6 . . ?
C8 C7 C16 119.16(13) . . ?
C8 C7 C2 117.88(13) . . ?
C16 C7 C2 122.96(13) . . ?
C7 C8 C9 121.96(14) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 119.84(14) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.86(14) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 121.02(14) . . ?
C12 C11 C16 119.37(14) . . ?
C10 C11 C16 119.61(14) . . ?
C13 C12 C11 120.88(15) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.90(15) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 121.03(15) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.96(15) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 117.84(14) . . ?
C15 C16 C7 123.57(13) . . ?
C11 C16 C7 118.56(13) . . ?
C22 C17 C18 120.15(14) . . ?
C22 C17 C4 118.90(14) . . ?
C18 C17 C4 120.93(13) . . ?
C19 C18 C17 119.00(14) . . ?
C19 C18 C23 119.91(14) . . ?
C17 C18 C23 121.08(14) . . ?
C20 C19 C18 122.00(15) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 118.03(14) . . ?
C19 C20 C24 121.32(15) . . ?
C21 C20 C24 120.64(14) . . ?
C20 C21 C22 122.15(15) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C17 118.67(15) . . ?
C21 C22 C25 119.40(14) . . ?
C17 C22 C25 121.93(14) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
C6 N1 C2 C3 -0.5(2) . . . . ?
C6 N1 C2 C7 -177.09(13) . . . . ?
N1 C2 C3 C4 -1.1(2) . . . . ?
C7 C2 C3 C4 175.39(13) . . . . ?
C2 C3 C4 C5 2.1(2) . . . . ?
C2 C3 C4 C17 -175.11(14) . . . . ?
C3 C4 C5 C6 -1.5(2) . . . . ?
C17 C4 C5 C6 175.62(14) . . . . ?
C2 N1 C6 C5 1.1(2) . . . . ?
C4 C5 C6 N1 -0.1(3) . . . . ?
N1 C2 C7 C8 133.45(15) . . . . ?
C3 C2 C7 C8 -43.2(2) . . . . ?
N1 C2 C7 C16 -46.0(2) . . . . ?
C3 C2 C7 C16 137.35(15) . . . . ?
C16 C7 C8 C9 0.3(2) . . . . ?
C2 C7 C8 C9 -179.19(14) . . . . ?
C7 C8 C9 C10 0.2(2) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C9 C10 C11 C12 -178.86(15) . . . . ?
C9 C10 C11 C16 0.3(2) . . . . ?
C10 C11 C12 C13 178.47(16) . . . . ?
C16 C11 C12 C13 -0.7(2) . . . . ?
C11 C12 C13 C14 -0.1(2) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C13 C14 C15 C16 0.1(2) . . . . ?
C14 C15 C16 C11 -0.9(2) . . . . ?
C14 C15 C16 C7 -179.05(14) . . . . ?
C12 C11 C16 C15 1.2(2) . . . . ?
C10 C11 C16 C15 -177.98(14) . . . . ?
C12 C11 C16 C7 179.39(13) . . . . ?
C10 C11 C16 C7 0.3(2) . . . . ?
C8 C7 C16 C15 177.59(14) . . . . ?
C2 C7 C16 C15 -2.9(2) . . . . ?
C8 C7 C16 C11 -0.5(2) . . . . ?
C2 C7 C16 C11 178.95(13) . . . . ?
C3 C4 C17 C22 97.45(17) . . . . ?
C5 C4 C17 C22 -79.60(19) . . . . ?
C3 C4 C17 C18 -80.81(19) . . . . ?
C5 C4 C17 C18 102.14(18) . . . . ?
C22 C17 C18 C19 -0.6(2) . . . . ?
C4 C17 C18 C19 177.67(12) . . . . ?
C22 C17 C18 C23 178.13(14) . . . . ?
C4 C17 C18 C23 -3.6(2) . . . . ?
C17 C18 C19 C20 -0.1(2) . . . . ?
C23 C18 C19 C20 -178.84(14) . . . . ?
C18 C19 C20 C21 0.6(2) . . . . ?
C18 C19 C20 C24 -178.14(14) . . . . ?
C19 C20 C21 C22 -0.3(2) . . . . ?
C24 C20 C21 C22 178.41(14) . . . . ?
C20 C21 C22 C17 -0.4(2) . . . . ?
C20 C21 C22 C25 -179.50(14) . . . . ?
C18 C17 C22 C21 0.8(2) . . . . ?
C4 C17 C22 C21 -177.47(13) . . . . ?
C18 C17 C22 C25 179.92(14) . . . . ?
C4 C17 C22 C25 1.6(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane/ethyl acetate'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1892245'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-03-06 downloaded from the CCDC.
;
_audit_creation_date             2017-05-04
_audit_creation_method           'by CrystalStructure 4.2'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C66 H64 F6 Ir N4 P'
_chemical_formula_moiety         'C66 H64 Ir N4, F6 P'
_chemical_formula_weight         1250.44
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        I2/a
_space_group_name_Hall           '-I 2ya'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
#------------------------------------------------------------------------------
_cell_length_a                   11.0605(19)
_cell_length_b                   21.638(4)
_cell_length_c                   23.462(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.585(7)
_cell_angle_gamma                90.0000
_cell_volume                     5565.8(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7848
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      25.30
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2536.00
_exptl_absorpt_coefficient_mu    2.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_T_max  0.928

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            36107
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_theta_max         25.287
_diffrn_reflns_theta_min         2.082
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5029
_reflns_number_gt                4733
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0573
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5029
_refine_ls_number_parameters     360
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0417P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         1.28
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.7500 0.73116(2) 0.5000 0.01477(6) Uani 1 2 d S T P . .
P1 P 0.2500 0.86736(5) 0.5000 0.0246(2) Uani 1 2 d S T P . .
F1 F 0.2500 0.79418(13) 0.5000 0.0703(11) Uani 1 2 d S T P . .
F2 F 0.39306(18) 0.86860(10) 0.49366(9) 0.0440(5) Uani 1 1 d . . . . .
F3 F 0.2500 0.94178(10) 0.5000 0.0242(5) Uani 1 2 d S T P . .
F4 F 0.21760(19) 0.86837(9) 0.43146(8) 0.0381(5) Uani 1 1 d . . . . .
N1 N 0.6274(2) 0.72991(9) 0.42657(11) 0.0184(5) Uani 1 1 d . . . . .
N26 N 0.67699(19) 0.80843(10) 0.54034(9) 0.0148(4) Uani 1 1 d . . . . .
C2 C 0.6544(2) 0.69026(12) 0.38437(12) 0.0181(5) Uani 1 1 d . . . . .
C3 C 0.6042(2) 0.70136(13) 0.32766(12) 0.0191(6) Uani 1 1 d . . . . .
H3 H 0.6266 0.6755 0.2980 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5217(2) 0.74948(14) 0.31323(12) 0.0189(6) Uani 1 1 d . . . . .
C5 C 0.4871(2) 0.78438(13) 0.35868(12) 0.0191(6) Uani 1 1 d . . . . .
H5 H 0.4258 0.8152 0.3513 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5419(3) 0.77414(12) 0.41393(13) 0.0186(6) Uani 1 1 d . . . . .
H6 H 0.5189 0.7989 0.4442 0.022 Uiso 1 1 calc R U . . .
C7 C 0.7488(2) 0.64432(12) 0.40566(12) 0.0185(6) Uani 1 1 d . . . . .
C8 C 0.8182(2) 0.66079(12) 0.45754(12) 0.0173(6) Uani 1 1 d . . . . .
C9 C 0.9200(2) 0.62332(13) 0.47916(13) 0.0216(6) Uani 1 1 d . . . . .
H9 H 0.9706 0.6354 0.5132 0.026 Uiso 1 1 calc R U . . .
C10 C 0.9457(3) 0.57053(13) 0.45166(13) 0.0231(6) Uani 1 1 d . . . . .
H10 H 1.0170 0.5478 0.4654 0.028 Uiso 1 1 calc R U . . .
C11 C 0.8677(3) 0.54876(13) 0.40268(13) 0.0227(6) Uani 1 1 d . . . . .
C12 C 0.8857(3) 0.48938(14) 0.37918(14) 0.0306(7) Uani 1 1 d . . . . .
H12 H 0.9553 0.4658 0.3938 0.037 Uiso 1 1 calc R U . . .
C13 C 0.8039(3) 0.46595(14) 0.33589(15) 0.0348(8) Uani 1 1 d . . . . .
H13 H 0.8171 0.4263 0.3204 0.042 Uiso 1 1 calc R U . . .
C14 C 0.7006(3) 0.50039(14) 0.31427(14) 0.0314(7) Uani 1 1 d . . . . .
H14 H 0.6424 0.4830 0.2853 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6820(3) 0.55878(13) 0.33435(12) 0.0233(6) Uani 1 1 d . . . . .
H15 H 0.6124 0.5817 0.3183 0.028 Uiso 1 1 calc R U . . .
C16 C 0.7661(3) 0.58562(12) 0.37918(12) 0.0198(6) Uani 1 1 d . . . . .
C17 C 0.4741(3) 0.76603(12) 0.25270(13) 0.0196(6) Uani 1 1 d . . . . .
C18 C 0.3898(3) 0.72733(12) 0.21922(13) 0.0193(6) Uani 1 1 d . . . . .
C19 C 0.3419(3) 0.74649(14) 0.16426(13) 0.0210(6) Uani 1 1 d . . . . .
H19 H 0.2869 0.7200 0.1413 0.025 Uiso 1 1 calc R U . . .
C20 C 0.3716(3) 0.80292(14) 0.14171(12) 0.0239(6) Uani 1 1 d . . . . .
C21 C 0.4565(3) 0.83979(14) 0.17507(12) 0.0244(6) Uani 1 1 d . . . . .
H21 H 0.4795 0.8781 0.1599 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5092(3) 0.82237(13) 0.23011(12) 0.0222(6) Uani 1 1 d . . . . .
C23 C 0.3469(3) 0.66763(13) 0.24318(13) 0.0232(6) Uani 1 1 d . . . . .
H23A H 0.2883 0.6474 0.2141 0.028 Uiso 1 1 calc R U . . .
H23B H 0.3076 0.6764 0.2774 0.028 Uiso 1 1 calc R U . . .
H23C H 0.4169 0.6403 0.2536 0.028 Uiso 1 1 calc R U . . .
C24 C 0.3122(3) 0.82383(16) 0.08330(13) 0.0332(7) Uani 1 1 d . . . . .
H24A H 0.2270 0.8101 0.0774 0.040 Uiso 1 1 calc R U . . .
H24B H 0.3558 0.8059 0.0535 0.040 Uiso 1 1 calc R U . . .
H24C H 0.3153 0.8690 0.0811 0.040 Uiso 1 1 calc R U . . .
C25 C 0.6028(3) 0.86458(14) 0.26376(13) 0.0294(7) Uani 1 1 d . . . . .
H25A H 0.5672 0.8836 0.2956 0.035 Uiso 1 1 calc R U . . .
H25B H 0.6268 0.8970 0.2383 0.035 Uiso 1 1 calc R U . . .
H25C H 0.6747 0.8404 0.2791 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7122(2) 0.86565(12) 0.52396(11) 0.0157(5) Uani 1 1 d . . . . .
C28 C 0.6799(2) 0.91854(12) 0.55165(11) 0.0156(5) Uani 1 1 d . . . . .
H28 H 0.7049 0.9578 0.5394 0.019 Uiso 1 1 calc R U . . .
C29 C 0.6109(2) 0.91486(12) 0.59758(11) 0.0155(5) Uani 1 1 d . . . . .
C30 C 0.5769(2) 0.85556(13) 0.61313(12) 0.0188(6) Uani 1 1 d . . . . .
H30 H 0.5302 0.8505 0.6440 0.023 Uiso 1 1 calc R U . . .
C31 C 0.6107(2) 0.80458(13) 0.58404(11) 0.0187(5) Uani 1 1 d . . . . .
H31 H 0.5860 0.7649 0.5954 0.022 Uiso 1 1 calc R U . . .
C32 C 0.5750(2) 0.97335(12) 0.62767(11) 0.0164(5) Uani 1 1 d . . . . .
C33 C 0.4936(2) 1.01323(13) 0.58387(12) 0.0207(6) Uani 1 1 d . . . . .
H33A H 0.4242 0.9886 0.5662 0.025 Uiso 1 1 calc R U . . .
H33B H 0.5411 1.0275 0.5540 0.025 Uiso 1 1 calc R U . . .
H33C H 0.4636 1.0490 0.6035 0.025 Uiso 1 1 calc R U . . .
C34 C 0.5056(2) 0.95741(13) 0.67800(12) 0.0211(6) Uani 1 1 d . . . . .
H34A H 0.5575 0.9321 0.7060 0.025 Uiso 1 1 calc R U . . .
H34B H 0.4315 0.9343 0.6638 0.025 Uiso 1 1 calc R U . . .
H34C H 0.4833 0.9956 0.6965 0.025 Uiso 1 1 calc R U . . .
C35 C 0.6906(2) 1.00993(13) 0.65083(12) 0.0213(6) Uani 1 1 d . . . . .
H35A H 0.7342 1.0218 0.6187 0.026 Uiso 1 1 calc R U . . .
H35B H 0.7437 0.9841 0.6779 0.026 Uiso 1 1 calc R U . . .
H35C H 0.6676 1.0472 0.6706 0.026 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C8 2.019(3) 2_656 ?
Ir1 C8 2.019(3) . ?
Ir1 N1 2.047(3) . ?
Ir1 N1 2.047(3) 2_656 ?
Ir1 N26 2.132(2) . ?
Ir1 N26 2.132(2) 2_656 ?
P1 F1 1.584(3) . ?
P1 F4 1.6009(19) . ?
P1 F4 1.6010(19) 2_556 ?
P1 F2 1.609(2) 2_556 ?
P1 F2 1.609(2) . ?
P1 F3 1.610(2) . ?
N1 C6 1.351(3) . ?
N1 C2 1.372(4) . ?
N26 C31 1.339(3) . ?
N26 C27 1.368(3) . ?
C2 C3 1.393(4) . ?
C2 C7 1.480(4) . ?
C3 C4 1.396(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(4) . ?
C4 C17 1.491(4) . ?
C5 C6 1.374(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.397(4) . ?
C7 C16 1.438(4) . ?
C8 C9 1.425(4) . ?
C9 C10 1.360(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.422(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.422(4) . ?
C11 C16 1.428(4) . ?
C12 C13 1.365(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.432(4) . ?
C15 H15 0.9500 . ?
C17 C22 1.404(4) . ?
C17 C18 1.412(4) . ?
C18 C19 1.391(4) . ?
C18 C23 1.510(4) . ?
C19 C20 1.387(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(4) . ?
C20 C24 1.509(4) . ?
C21 C22 1.397(4) . ?
C21 H21 0.9500 . ?
C22 C25 1.521(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.386(4) . ?
C27 C27 1.487(5) 2_656 ?
C28 C29 1.403(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(4) . ?
C29 C32 1.527(4) . ?
C30 C31 1.375(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C34 1.530(4) . ?
C32 C33 1.538(4) . ?
C32 C35 1.541(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

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
C8 Ir1 C8 82.11(15) 2_656 . ?
C8 Ir1 N1 98.99(10) 2_656 . ?
C8 Ir1 N1 79.85(10) . . ?
C8 Ir1 N1 79.85(10) 2_656 2_656 ?
C8 Ir1 N1 98.99(10) . 2_656 ?
N1 Ir1 N1 178.48(11) . 2_656 ?
C8 Ir1 N26 100.63(10) 2_656 . ?
C8 Ir1 N26 176.70(9) . . ?
N1 Ir1 N26 97.84(8) . . ?
N1 Ir1 N26 83.36(8) 2_656 . ?
C8 Ir1 N26 176.70(9) 2_656 2_656 ?
C8 Ir1 N26 100.63(10) . 2_656 ?
N1 Ir1 N26 83.36(8) . 2_656 ?
N1 Ir1 N26 97.84(8) 2_656 2_656 ?
N26 Ir1 N26 76.69(12) . 2_656 ?
F1 P1 F4 90.78(8) . . ?
F1 P1 F4 90.78(8) . 2_556 ?
F4 P1 F4 178.43(16) . 2_556 ?
F1 P1 F2 90.95(8) . 2_556 ?
F4 P1 F2 90.01(10) . 2_556 ?
F4 P1 F2 89.96(10) 2_556 2_556 ?
F1 P1 F2 90.96(8) . . ?
F4 P1 F2 89.96(10) . . ?
F4 P1 F2 90.01(10) 2_556 . ?
F2 P1 F2 178.09(17) 2_556 . ?
F1 P1 F3 180.0 . . ?
F4 P1 F3 89.22(8) . . ?
F4 P1 F3 89.22(8) 2_556 . ?
F2 P1 F3 89.05(8) 2_556 . ?
F2 P1 F3 89.04(8) . . ?
C6 N1 C2 119.8(3) . . ?
C6 N1 Ir1 122.83(19) . . ?
C2 N1 Ir1 115.64(18) . . ?
C31 N26 C27 118.4(2) . . ?
C31 N26 Ir1 124.66(18) . . ?
C27 N26 Ir1 116.52(17) . . ?
N1 C2 C3 118.9(2) . . ?
N1 C2 C7 112.8(2) . . ?
C3 C2 C7 127.8(2) . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 116.9(3) . . ?
C3 C4 C17 123.2(3) . . ?
C5 C4 C17 119.9(3) . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C6 C5 122.0(3) . . ?
N1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C8 C7 C16 120.9(2) . . ?
C8 C7 C2 113.9(2) . . ?
C16 C7 C2 125.1(2) . . ?
C7 C8 C9 118.8(2) . . ?
C7 C8 Ir1 115.12(19) . . ?
C9 C8 Ir1 125.6(2) . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 C16 119.8(3) . . ?
C10 C11 C16 119.3(3) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 117.3(3) . . ?
C11 C16 C7 118.0(3) . . ?
C15 C16 C7 124.4(3) . . ?
C22 C17 C18 120.0(3) . . ?
C22 C17 C4 119.2(3) . . ?
C18 C17 C4 120.7(3) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 C23 120.0(3) . . ?
C17 C18 C23 121.1(3) . . ?
C20 C19 C18 122.4(3) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 117.8(3) . . ?
C19 C20 C24 120.9(3) . . ?
C21 C20 C24 121.3(3) . . ?
C20 C21 C22 122.2(3) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C17 118.8(3) . . ?
C21 C22 C25 119.3(3) . . ?
C17 C22 C25 121.9(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N26 C27 C28 121.0(2) . . ?
N26 C27 C27 114.94(14) . 2_656 ?
C28 C27 C27 124.05(15) . 2_656 ?
C27 C28 C29 120.9(2) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 116.4(2) . . ?
C30 C29 C32 123.0(2) . . ?
C28 C29 C32 120.6(2) . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
N26 C31 C30 122.8(2) . . ?
N26 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C29 C32 C34 111.0(2) . . ?
C29 C32 C33 108.7(2) . . ?
C34 C32 C33 109.5(2) . . ?
C29 C32 C35 109.5(2) . . ?
C34 C32 C35 108.7(2) . . ?
C33 C32 C35 109.4(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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
C6 N1 C2 C3 8.1(4) . . . . ?
Ir1 N1 C2 C3 -157.39(19) . . . . ?
C6 N1 C2 C7 -179.3(2) . . . . ?
Ir1 N1 C2 C7 15.2(3) . . . . ?
N1 C2 C3 C4 -3.9(4) . . . . ?
C7 C2 C3 C4 -175.2(3) . . . . ?
C2 C3 C4 C5 -2.9(4) . . . . ?
C2 C3 C4 C17 174.7(2) . . . . ?
C3 C4 C5 C6 5.6(4) . . . . ?
C17 C4 C5 C6 -172.1(3) . . . . ?
C2 N1 C6 C5 -5.5(4) . . . . ?
Ir1 N1 C6 C5 158.9(2) . . . . ?
C4 C5 C6 N1 -1.6(4) . . . . ?
N1 C2 C7 C8 -18.8(3) . . . . ?
C3 C2 C7 C8 153.0(3) . . . . ?
N1 C2 C7 C16 157.2(3) . . . . ?
C3 C2 C7 C16 -31.0(4) . . . . ?
C16 C7 C8 C9 10.3(4) . . . . ?
C2 C7 C8 C9 -173.6(2) . . . . ?
C16 C7 C8 Ir1 -162.5(2) . . . . ?
C2 C7 C8 Ir1 13.7(3) . . . . ?
C7 C8 C9 C10 -3.6(4) . . . . ?
Ir1 C8 C9 C10 168.3(2) . . . . ?
C8 C9 C10 C11 -4.1(4) . . . . ?
C9 C10 C11 C12 -171.1(3) . . . . ?
C9 C10 C11 C16 5.2(4) . . . . ?
C10 C11 C12 C13 173.4(3) . . . . ?
C16 C11 C12 C13 -2.8(5) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C15 2.6(5) . . . . ?
C13 C14 C15 C16 -1.8(5) . . . . ?
C12 C11 C16 C15 3.5(4) . . . . ?
C10 C11 C16 C15 -172.7(3) . . . . ?
C12 C11 C16 C7 177.7(3) . . . . ?
C10 C11 C16 C7 1.4(4) . . . . ?
C14 C15 C16 C11 -1.3(4) . . . . ?
C14 C15 C16 C7 -175.0(3) . . . . ?
C8 C7 C16 C11 -9.1(4) . . . . ?
C2 C7 C16 C11 175.2(3) . . . . ?
C8 C7 C16 C15 164.5(3) . . . . ?
C2 C7 C16 C15 -11.2(4) . . . . ?
C3 C4 C17 C22 -111.5(3) . . . . ?
C5 C4 C17 C22 66.1(4) . . . . ?
C3 C4 C17 C18 71.8(4) . . . . ?
C5 C4 C17 C18 -110.6(3) . . . . ?
C22 C17 C18 C19 -0.7(4) . . . . ?
C4 C17 C18 C19 175.9(3) . . . . ?
C22 C17 C18 C23 -177.7(3) . . . . ?
C4 C17 C18 C23 -1.1(4) . . . . ?
C17 C18 C19 C20 -1.7(4) . . . . ?
C23 C18 C19 C20 175.4(3) . . . . ?
C18 C19 C20 C21 2.9(4) . . . . ?
C18 C19 C20 C24 -176.4(3) . . . . ?
C19 C20 C21 C22 -1.6(4) . . . . ?
C24 C20 C21 C22 177.6(3) . . . . ?
C20 C21 C22 C17 -0.7(4) . . . . ?
C20 C21 C22 C25 179.1(3) . . . . ?
C18 C17 C22 C21 1.9(4) . . . . ?
C4 C17 C22 C21 -174.9(3) . . . . ?
C18 C17 C22 C25 -177.9(3) . . . . ?
C4 C17 C22 C25 5.3(4) . . . . ?
C31 N26 C27 C28 -0.3(4) . . . . ?
Ir1 N26 C27 C28 -173.44(19) . . . . ?
C31 N26 C27 C27 178.7(3) . . . 2_656 ?
Ir1 N26 C27 C27 5.5(3) . . . 2_656 ?
N26 C27 C28 C29 0.5(4) . . . . ?
C27 C27 C28 C29 -178.3(3) 2_656 . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C27 C28 C29 C32 -179.6(2) . . . . ?
C28 C29 C30 C31 -0.1(4) . . . . ?
C32 C29 C30 C31 179.2(2) . . . . ?
C27 N26 C31 C30 -0.1(4) . . . . ?
Ir1 N26 C31 C30 172.44(19) . . . . ?
C29 C30 C31 N26 0.3(4) . . . . ?
C30 C29 C32 C34 3.5(3) . . . . ?
C28 C29 C32 C34 -177.3(2) . . . . ?
C30 C29 C32 C33 -117.0(3) . . . . ?
C28 C29 C32 C33 62.3(3) . . . . ?
C30 C29 C32 C35 123.5(3) . . . . ?
C28 C29 C32 C35 -57.2(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/diethyl ether'
_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_3
_database_code_depnum_ccdc_archive 'CCDC 1892243'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-03-06 downloaded from the CCDC.
;
_audit_creation_date             2017-05-04
_audit_creation_method           'by CrystalStructure 4.2'

# start Validation Reply Form
_vrf_PLAT602_3                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: Likely occupied by highly disordered solvent molecules. Nothing
 chemically sensible could be modelled.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C62.5 H51 Cl F6 Ir N6 P'
_chemical_formula_moiety         'C62 H50 Ir N6, 0.5(C H2 Cl2), F6 P'
_chemical_formula_weight         1258.77
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.3645(11)
_cell_length_b                   14.9064(13)
_cell_length_c                   20.2905(16)
_cell_angle_alpha                101.2340(15)
_cell_angle_beta                 103.1960(15)
_cell_angle_gamma                107.5530(14)
_cell_volume                     3328.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9237
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1262.00
_exptl_absorpt_coefficient_mu    2.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_T_max  0.958

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            54379
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_theta_max         25.386
_diffrn_reflns_theta_min         1.815
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             12073
_reflns_number_gt                10954
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.1024
_refine_ls_number_restraints     13
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         12073
_refine_ls_number_parameters     726
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0639P)²+3.3747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.57
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.13313(2) 0.21687(2) 0.27211(2) 0.02674(7) Uani 1 1 d . . . . .
Cl71 Cl 0.6675(7) 0.9156(8) 0.1115(5) 0.188(4) Uani 0.5 1 d D U P . .
Cl72 Cl 0.4678(4) 0.8363(4) 0.1576(3) 0.1082(15) Uani 0.5 1 d D U P . .
P1 P 0.87698(13) 0.87501(11) 0.37389(7) 0.0470(3) Uani 1 1 d . . . . .
F1 F 0.8233(3) 0.9243(3) 0.31865(18) 0.0663(9) Uani 1 1 d . . . . .
F2 F 0.8995(3) 0.8027(3) 0.31502(17) 0.0661(9) Uani 1 1 d . . . . .
F3 F 0.7493(3) 0.7981(3) 0.3630(2) 0.0807(11) Uani 1 1 d . . . . .
F4 F 0.9339(4) 0.8292(3) 0.43275(17) 0.0677(9) Uani 1 1 d . . . . .
F5 F 0.8568(4) 0.9478(3) 0.43606(18) 0.0668(9) Uani 1 1 d . . . . .
F6 F 1.0065(3) 0.9545(3) 0.38861(18) 0.0639(9) Uani 1 1 d . . . . .
N1 N 0.1589(3) 0.3625(3) 0.29851(19) 0.0337(8) Uani 1 1 d . . . . .
N26 N 0.1056(3) 0.0731(2) 0.23044(17) 0.0277(7) Uani 1 1 d . . . . .
N51 N 0.2332(3) 0.2130(2) 0.37398(18) 0.0292(7) Uani 1 1 d . . . . .
N53 N 0.2281(4) 0.1717(3) 0.4732(2) 0.0421(9) Uani 1 1 d D . . . .
H53 H 0.205(5) 0.156(4) 0.513(2) 0.058(16) Uiso 1 1 d D . . . .
N61 N 0.0029(3) 0.1877(3) 0.32857(18) 0.0312(8) Uani 1 1 d . . . . .
N68 N -0.0431(4) 0.1488(3) 0.4219(2) 0.0427(9) Uani 1 1 d D . . . .
H68 H -0.029(5) 0.136(4) 0.4672(17) 0.056(16) Uiso 1 1 d D . . . .
C2 C 0.0970(4) 0.3940(3) 0.2489(2) 0.0325(9) Uani 1 1 d . . . . .
C3 C 0.1270(4) 0.4936(3) 0.2586(2) 0.0375(10) Uani 1 1 d . . . . .
H3 H 0.0870 0.5158 0.2232 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2138(4) 0.5629(3) 0.3185(3) 0.0389(10) Uani 1 1 d . . . . .
C5 C 0.2704(5) 0.5279(4) 0.3697(3) 0.0466(12) Uani 1 1 d . . . . .
H5 H 0.3277 0.5721 0.4124 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2422(5) 0.4283(3) 0.3574(3) 0.0421(11) Uani 1 1 d . . . . .
H6 H 0.2829 0.4049 0.3917 0.050 Uiso 1 1 calc R U . . .
C7 C 0.0117(4) 0.3136(3) 0.1872(2) 0.0333(9) Uani 1 1 d . . . . .
C8 C 0.0234(4) 0.2230(3) 0.1851(2) 0.0307(9) Uani 1 1 d . . . . .
C9 C -0.0452(4) 0.1431(3) 0.1242(2) 0.0354(10) Uani 1 1 d . . . . .
H9 H -0.0383 0.0809 0.1224 0.043 Uiso 1 1 calc R U . . .
C10 C -0.1209(4) 0.1529(4) 0.0681(2) 0.0423(11) Uani 1 1 d . . . . .
H10 H -0.1612 0.0992 0.0267 0.051 Uiso 1 1 calc R U . . .
C11 C -0.1404(4) 0.2428(4) 0.0708(2) 0.0390(11) Uani 1 1 d . . . . .
C12 C -0.2252(5) 0.2497(4) 0.0141(3) 0.0502(13) Uani 1 1 d . . . . .
H12 H -0.2617 0.1970 -0.0281 0.060 Uiso 1 1 calc R U . . .
C13 C -0.2551(5) 0.3300(5) 0.0192(3) 0.0632(17) Uani 1 1 d . . . . .
H13 H -0.3123 0.3338 -0.0193 0.076 Uiso 1 1 calc R U . . .
C14 C -0.2015(5) 0.4077(4) 0.0813(4) 0.0640(18) Uani 1 1 d . . . . .
H14 H -0.2251 0.4630 0.0854 0.077 Uiso 1 1 calc R U . . .
C15 C -0.1153(5) 0.4053(4) 0.1365(3) 0.0525(14) Uani 1 1 d . . . . .
H15 H -0.0796 0.4591 0.1781 0.063 Uiso 1 1 calc R U . . .
C16 C -0.0787(4) 0.3231(3) 0.1322(3) 0.0374(10) Uani 1 1 d . . . . .
C17 C 0.2439(4) 0.6699(3) 0.3262(2) 0.0386(10) Uani 1 1 d . . . . .
C18 C 0.3420(5) 0.7218(4) 0.3076(3) 0.0443(11) Uani 1 1 d . . . . .
C19 C 0.3657(5) 0.8214(4) 0.3137(3) 0.0485(12) Uani 1 1 d . . . . .
H19 H 0.4316 0.8573 0.3010 0.058 Uiso 1 1 calc R U . . .
C20 C 0.2959(5) 0.8693(3) 0.3377(3) 0.0490(13) Uani 1 1 d . . . . .
C21 C 0.2028(5) 0.8176(4) 0.3564(3) 0.0495(13) Uani 1 1 d . . . . .
H21 H 0.1555 0.8505 0.3734 0.059 Uiso 1 1 calc R U . . .
C22 C 0.1736(5) 0.7175(4) 0.3515(3) 0.0482(12) Uani 1 1 d . . . . .
C23 C 0.4207(6) 0.6725(4) 0.2811(4) 0.0636(16) Uani 1 1 d . . . . .
H23A H 0.4942 0.7226 0.2821 0.076 Uiso 1 1 calc R U . . .
H23B H 0.3784 0.6307 0.2325 0.076 Uiso 1 1 calc R U . . .
H23C H 0.4403 0.6322 0.3113 0.076 Uiso 1 1 calc R U . . .
C24 C 0.3215(6) 0.9767(4) 0.3425(4) 0.0705(18) Uani 1 1 d . . . . .
H24A H 0.3914 1.0171 0.3834 0.085 Uiso 1 1 calc R U . . .
H24B H 0.2525 0.9932 0.3479 0.085 Uiso 1 1 calc R U . . .
H24C H 0.3374 0.9894 0.2994 0.085 Uiso 1 1 calc R U . . .
C25 C 0.0714(6) 0.6642(5) 0.3731(5) 0.078(2) Uani 1 1 d . . . . .
H25A H 0.1010 0.6454 0.4154 0.094 Uiso 1 1 calc R U . . .
H25B H 0.0188 0.6051 0.3347 0.094 Uiso 1 1 calc R U . . .
H25C H 0.0270 0.7068 0.3834 0.094 Uiso 1 1 calc R U . . .
C27 C 0.1676(4) 0.0555(3) 0.1844(2) 0.0273(8) Uani 1 1 d . . . . .
C28 C 0.1244(4) -0.0372(3) 0.1358(2) 0.0305(9) Uani 1 1 d . . . . .
H28 H 0.1624 -0.0484 0.1008 0.037 Uiso 1 1 calc R U . . .
C29 C 0.0278(4) -0.1133(3) 0.1369(2) 0.0323(9) Uani 1 1 d . . . . .
C30 C -0.0225(4) -0.0961(3) 0.1906(2) 0.0350(10) Uani 1 1 d . . . . .
H30 H -0.0826 -0.1481 0.1968 0.042 Uiso 1 1 calc R U . . .
C31 C 0.0160(4) -0.0029(3) 0.2341(2) 0.0339(9) Uani 1 1 d . . . . .
H31 H -0.0221 0.0091 0.2688 0.041 Uiso 1 1 calc R U . . .
C32 C 0.2650(4) 0.1426(3) 0.1878(2) 0.0301(9) Uani 1 1 d . . . . .
C33 C 0.2606(4) 0.2304(3) 0.2245(2) 0.0313(9) Uani 1 1 d . . . . .
C34 C 0.3433(4) 0.3205(3) 0.2238(2) 0.0381(10) Uani 1 1 d . . . . .
H34 H 0.3417 0.3810 0.2484 0.046 Uiso 1 1 calc R U . . .
C35 C 0.4245(5) 0.3208(4) 0.1883(3) 0.0462(12) Uani 1 1 d . . . . .
H35 H 0.4756 0.3818 0.1867 0.055 Uiso 1 1 calc R U . . .
C36 C 0.4350(4) 0.2335(4) 0.1539(3) 0.0450(12) Uani 1 1 d . . . . .
C37 C 0.5206(5) 0.2344(5) 0.1179(3) 0.0609(16) Uani 1 1 d . . . . .
H37 H 0.5710 0.2955 0.1160 0.073 Uiso 1 1 calc R U . . .
C38 C 0.5329(5) 0.1512(6) 0.0863(3) 0.0684(18) Uani 1 1 d . . . . .
H38 H 0.5885 0.1535 0.0606 0.082 Uiso 1 1 calc R U . . .
C39 C 0.4630(5) 0.0619(5) 0.0920(3) 0.0589(15) Uani 1 1 d . . . . .
H39 H 0.4736 0.0034 0.0716 0.071 Uiso 1 1 calc R U . . .
C40 C 0.3799(4) 0.0573(4) 0.1262(3) 0.0466(12) Uani 1 1 d . . . . .
H40 H 0.3357 -0.0043 0.1307 0.056 Uiso 1 1 calc R U . . .
C41 C 0.3572(4) 0.1409(4) 0.1553(2) 0.0360(10) Uani 1 1 d . . . . .
C42 C -0.0257(4) -0.2090(3) 0.0796(2) 0.0327(9) Uani 1 1 d . . . . .
C43 C 0.0017(5) -0.2904(4) 0.0892(2) 0.0432(11) Uani 1 1 d . . . . .
C44 C -0.0519(5) -0.3775(4) 0.0348(3) 0.0465(12) Uani 1 1 d . . . . .
H44 H -0.0338 -0.4334 0.0410 0.056 Uiso 1 1 calc R U . . .
C45 C -0.1311(5) -0.3847(4) -0.0284(2) 0.0424(11) Uani 1 1 d . . . . .
C46 C -0.1554(4) -0.3022(4) -0.0368(2) 0.0424(11) Uani 1 1 d . . . . .
H46 H -0.2089 -0.3061 -0.0800 0.051 Uiso 1 1 calc R U . . .
C47 C -0.1044(4) -0.2145(3) 0.0158(2) 0.0391(10) Uani 1 1 d . . . . .
C48 C 0.0885(8) -0.2855(5) 0.1571(3) 0.083(2) Uani 1 1 d . . . . .
H48A H 0.0497 -0.2865 0.1941 0.100 Uiso 1 1 calc R U . . .
H48B H 0.1583 -0.2247 0.1715 0.100 Uiso 1 1 calc R U . . .
H48C H 0.1138 -0.3419 0.1495 0.100 Uiso 1 1 calc R U . . .
C49 C -0.1903(6) -0.4799(4) -0.0862(3) 0.0603(15) Uani 1 1 d . . . . .
H49A H -0.2060 -0.4663 -0.1321 0.072 Uiso 1 1 calc R U . . .
H49B H -0.2657 -0.5175 -0.0803 0.072 Uiso 1 1 calc R U . . .
H49C H -0.1379 -0.5178 -0.0839 0.072 Uiso 1 1 calc R U . . .
C50 C -0.1342(5) -0.1268(4) 0.0033(3) 0.0541(14) Uani 1 1 d . . . . .
H50A H -0.1786 -0.1094 0.0348 0.065 Uiso 1 1 calc R U . . .
H50B H -0.1830 -0.1430 -0.0459 0.065 Uiso 1 1 calc R U . . .
H50C H -0.0604 -0.0711 0.0127 0.065 Uiso 1 1 calc R U . . .
C52 C 0.1661(4) 0.1850(3) 0.4142(2) 0.0323(9) Uani 1 1 d . . . . .
C54 C 0.3447(4) 0.1939(4) 0.4718(2) 0.0395(11) Uani 1 1 d . . . . .
C55 C 0.4447(5) 0.1924(4) 0.5183(3) 0.0502(13) Uani 1 1 d . . . . .
H55 H 0.4416 0.1737 0.5602 0.060 Uiso 1 1 calc R U . . .
C56 C 0.5473(5) 0.2189(4) 0.5013(3) 0.0537(14) Uani 1 1 d . . . . .
H56 H 0.6177 0.2186 0.5319 0.064 Uiso 1 1 calc R U . . .
C57 C 0.5521(4) 0.2469(4) 0.4395(3) 0.0489(13) Uani 1 1 d . . . . .
H57 H 0.6260 0.2656 0.4296 0.059 Uiso 1 1 calc R U . . .
C58 C 0.4520(4) 0.2480(3) 0.3925(3) 0.0393(10) Uani 1 1 d . . . . .
H58 H 0.4553 0.2668 0.3507 0.047 Uiso 1 1 calc R U . . .
C59 C 0.3476(4) 0.2204(3) 0.4095(2) 0.0315(9) Uani 1 1 d . . . . .
C60 C 0.0421(4) 0.1732(3) 0.3905(2) 0.0331(9) Uani 1 1 d . . . . .
C62 C -0.1183(4) 0.1697(3) 0.3175(2) 0.0379(10) Uani 1 1 d . . . . .
C63 C -0.2035(4) 0.1729(4) 0.2612(3) 0.0475(12) Uani 1 1 d . . . . .
H63 H -0.1841 0.1908 0.2217 0.057 Uiso 1 1 calc R U . . .
C64 C -0.3187(5) 0.1485(5) 0.2654(3) 0.0674(18) Uani 1 1 d . . . . .
H64 H -0.3798 0.1499 0.2280 0.081 Uiso 1 1 calc R U . . .
C65 C -0.3471(5) 0.1219(5) 0.3238(4) 0.0704(18) Uani 1 1 d . . . . .
H65 H -0.4273 0.1051 0.3244 0.084 Uiso 1 1 calc R U . . .
C66 C -0.2630(5) 0.1193(5) 0.3800(3) 0.0604(15) Uani 1 1 d . . . . .
H66 H -0.2829 0.1012 0.4193 0.072 Uiso 1 1 calc R U . . .
C67 C -0.1468(5) 0.1447(4) 0.3763(3) 0.0440(11) Uani 1 1 d . . . . .
C71 C 0.6168(13) 0.8941(15) 0.1794(10) 0.118(6) Uani 0.5 1 d D U P . .
H71A H 0.6403 0.9576 0.2153 0.141 Uiso 0.5 1 calc R U P . .
H71B H 0.6566 0.8540 0.2014 0.141 Uiso 0.5 1 calc R U P . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C8 2.003(4) . ?
Ir1 C33 2.009(4) . ?
Ir1 N26 2.036(3) . ?
Ir1 N1 2.038(4) . ?
Ir1 N61 2.170(4) . ?
Ir1 N51 2.175(3) . ?
Cl71 C71 1.686(15) . ?
Cl72 C71 1.689(14) . ?
P1 F2 1.581(4) . ?
P1 F3 1.583(4) . ?
P1 F1 1.585(3) . ?
P1 F6 1.599(4) . ?
P1 F5 1.614(4) . ?
P1 F4 1.616(3) . ?
N1 C6 1.350(6) . ?
N1 C2 1.368(5) . ?
N26 C31 1.353(5) . ?
N26 C27 1.372(5) . ?
N51 C52 1.327(6) . ?
N51 C59 1.394(5) . ?
N53 C52 1.352(6) . ?
N53 C54 1.387(6) . ?
N53 H53 0.96(2) . ?
N61 C60 1.323(6) . ?
N61 C62 1.397(6) . ?
N68 C60 1.347(6) . ?
N68 C67 1.376(7) . ?
N68 H68 0.96(2) . ?
C2 C3 1.378(6) . ?
C2 C7 1.471(6) . ?
C3 C4 1.393(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(7) . ?
C4 C17 1.492(6) . ?
C5 C6 1.375(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.395(6) . ?
C7 C16 1.450(6) . ?
C8 C9 1.415(6) . ?
C9 C10 1.362(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.423(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.412(6) . ?
C11 C16 1.415(7) . ?
C12 C13 1.347(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.422(7) . ?
C15 H15 0.9500 . ?
C17 C22 1.398(7) . ?
C17 C18 1.404(7) . ?
C18 C19 1.398(7) . ?
C18 C23 1.514(8) . ?
C19 C20 1.385(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.357(8) . ?
C20 C24 1.514(7) . ?
C21 C22 1.403(7) . ?
C21 H21 0.9500 . ?
C22 C25 1.484(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.398(6) . ?
C27 C32 1.458(6) . ?
C28 C29 1.386(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(6) . ?
C29 C42 1.502(6) . ?
C30 C31 1.366(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.398(6) . ?
C32 C41 1.446(6) . ?
C33 C34 1.426(6) . ?
C34 C35 1.362(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.409(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.414(7) . ?
C36 C41 1.434(7) . ?
C37 C38 1.349(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.359(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.407(7) . ?
C40 H40 0.9500 . ?
C42 C43 1.393(7) . ?
C42 C47 1.400(6) . ?
C43 C44 1.389(7) . ?
C43 C48 1.513(7) . ?
C44 C45 1.388(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(7) . ?
C45 C49 1.502(7) . ?
C46 C47 1.377(7) . ?
C46 H46 0.9500 . ?
C47 C50 1.514(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 C60 1.442(6) . ?
C54 C55 1.383(7) . ?
C54 C59 1.400(6) . ?
C55 C56 1.354(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.405(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.386(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.376(7) . ?
C58 H58 0.9500 . ?
C62 C63 1.385(7) . ?
C62 C67 1.404(7) . ?
C63 C64 1.386(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.405(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.372(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.395(7) . ?
C66 H66 0.9500 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?

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
C8 Ir1 C33 89.31(17) . . ?
C8 Ir1 N26 93.21(16) . . ?
C33 Ir1 N26 79.49(16) . . ?
C8 Ir1 N1 79.69(16) . . ?
C33 Ir1 N1 95.08(16) . . ?
N26 Ir1 N1 171.19(13) . . ?
C8 Ir1 N61 96.31(15) . . ?
C33 Ir1 N61 172.40(14) . . ?
N26 Ir1 N61 95.05(13) . . ?
N1 Ir1 N61 90.96(14) . . ?
C8 Ir1 N51 171.72(15) . . ?
C33 Ir1 N51 98.80(15) . . ?
N26 Ir1 N51 89.97(13) . . ?
N1 Ir1 N51 97.77(13) . . ?
N61 Ir1 N51 75.77(13) . . ?
F2 P1 F3 92.0(2) . . ?
F2 P1 F1 92.1(2) . . ?
F3 P1 F1 91.9(2) . . ?
F2 P1 F6 90.3(2) . . ?
F3 P1 F6 177.4(2) . . ?
F1 P1 F6 89.4(2) . . ?
F2 P1 F5 178.0(2) . . ?
F3 P1 F5 88.4(2) . . ?
F1 P1 F5 89.9(2) . . ?
F6 P1 F5 89.3(2) . . ?
F2 P1 F4 89.98(19) . . ?
F3 P1 F4 89.4(2) . . ?
F1 P1 F4 177.6(2) . . ?
F6 P1 F4 89.3(2) . . ?
F5 P1 F4 88.06(19) . . ?
C6 N1 C2 119.9(4) . . ?
C6 N1 Ir1 123.3(3) . . ?
C2 N1 Ir1 116.3(3) . . ?
C31 N26 C27 119.0(4) . . ?
C31 N26 Ir1 124.1(3) . . ?
C27 N26 Ir1 115.5(3) . . ?
C52 N51 C59 106.1(3) . . ?
C52 N51 Ir1 113.8(3) . . ?
C59 N51 Ir1 139.7(3) . . ?
C52 N53 C54 106.9(4) . . ?
C52 N53 H53 131(4) . . ?
C54 N53 H53 122(4) . . ?
C60 N61 C62 105.6(4) . . ?
C60 N61 Ir1 114.7(3) . . ?
C62 N61 Ir1 139.3(3) . . ?
C60 N68 C67 106.7(4) . . ?
C60 N68 H68 124(3) . . ?
C67 N68 H68 130(3) . . ?
N1 C2 C3 118.4(4) . . ?
N1 C2 C7 113.3(4) . . ?
C3 C2 C7 128.1(4) . . ?
C2 C3 C4 122.6(4) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 117.3(4) . . ?
C3 C4 C17 120.5(4) . . ?
C5 C4 C17 122.2(4) . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N1 C6 C5 122.7(4) . . ?
N1 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C8 C7 C16 120.7(4) . . ?
C8 C7 C2 114.0(4) . . ?
C16 C7 C2 125.3(4) . . ?
C7 C8 C9 118.5(4) . . ?
C7 C8 Ir1 115.9(3) . . ?
C9 C8 Ir1 125.5(3) . . ?
C10 C9 C8 121.7(4) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 120.8(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C16 120.5(5) . . ?
C12 C11 C10 120.1(5) . . ?
C16 C11 C10 119.4(4) . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.8(6) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 116.8(4) . . ?
C11 C16 C7 118.1(4) . . ?
C15 C16 C7 125.0(5) . . ?
C22 C17 C18 120.5(4) . . ?
C22 C17 C4 119.7(5) . . ?
C18 C17 C4 119.8(4) . . ?
C19 C18 C17 118.2(5) . . ?
C19 C18 C23 120.1(5) . . ?
C17 C18 C23 121.7(5) . . ?
C20 C19 C18 121.9(5) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C21 C20 C19 118.5(5) . . ?
C21 C20 C24 120.4(5) . . ?
C19 C20 C24 121.1(6) . . ?
C20 C21 C22 122.7(5) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C17 C22 C21 118.1(5) . . ?
C17 C22 C25 121.2(5) . . ?
C21 C22 C25 120.7(5) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N26 C27 C28 118.3(4) . . ?
N26 C27 C32 113.5(4) . . ?
C28 C27 C32 127.8(4) . . ?
C29 C28 C27 121.9(4) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 117.7(4) . . ?
C28 C29 C42 121.1(4) . . ?
C30 C29 C42 121.1(4) . . ?
C31 C30 C29 118.8(4) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
N26 C31 C30 123.4(4) . . ?
N26 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
C33 C32 C41 121.9(4) . . ?
C33 C32 C27 113.8(4) . . ?
C41 C32 C27 124.3(4) . . ?
C32 C33 C34 118.2(4) . . ?
C32 C33 Ir1 115.8(3) . . ?
C34 C33 Ir1 125.9(3) . . ?
C35 C34 C33 120.8(5) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 122.1(5) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C35 C36 C37 121.9(5) . . ?
C35 C36 C41 119.4(4) . . ?
C37 C36 C41 118.7(5) . . ?
C38 C37 C36 122.1(6) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C37 C38 C39 119.1(5) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C40 C39 C38 121.0(6) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 122.0(5) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C36 116.8(4) . . ?
C40 C41 C32 126.2(4) . . ?
C36 C41 C32 117.0(4) . . ?
C43 C42 C47 120.5(4) . . ?
C43 C42 C29 121.1(4) . . ?
C47 C42 C29 118.4(4) . . ?
C44 C43 C42 118.7(4) . . ?
C44 C43 C48 120.0(5) . . ?
C42 C43 C48 121.4(4) . . ?
C45 C44 C43 121.7(5) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C44 118.3(4) . . ?
C46 C45 C49 120.6(5) . . ?
C44 C45 C49 121.1(5) . . ?
C47 C46 C45 121.9(4) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C46 C47 C42 119.0(4) . . ?
C46 C47 C50 119.3(4) . . ?
C42 C47 C50 121.7(4) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N51 C52 N53 112.4(4) . . ?
N51 C52 C60 118.0(4) . . ?
N53 C52 C60 129.6(4) . . ?
C55 C54 N53 131.4(5) . . ?
C55 C54 C59 122.3(5) . . ?
N53 C54 C59 106.3(4) . . ?
C56 C55 C54 116.8(5) . . ?
C56 C55 H55 121.6 . . ?
C54 C55 H55 121.6 . . ?
C55 C56 C57 121.7(5) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C58 C57 C56 121.7(5) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C59 C58 C57 116.6(5) . . ?
C59 C58 H58 121.7 . . ?
C57 C58 H58 121.7 . . ?
C58 C59 N51 130.8(4) . . ?
C58 C59 C54 120.9(4) . . ?
N51 C59 C54 108.3(4) . . ?
N61 C60 N68 113.1(4) . . ?
N61 C60 C52 117.1(4) . . ?
N68 C60 C52 129.8(4) . . ?
C63 C62 N61 130.5(5) . . ?
C63 C62 C67 121.7(5) . . ?
N61 C62 C67 107.8(4) . . ?
C62 C63 C64 116.5(5) . . ?
C62 C63 H63 121.8 . . ?
C64 C63 H63 121.8 . . ?
C63 C64 C65 121.6(6) . . ?
C63 C64 H64 119.2 . . ?
C65 C64 H64 119.2 . . ?
C66 C65 C64 122.2(5) . . ?
C66 C65 H65 118.9 . . ?
C64 C65 H65 118.9 . . ?
C65 C66 C67 116.4(6) . . ?
C65 C66 H66 121.8 . . ?
C67 C66 H66 121.8 . . ?
N68 C67 C66 131.6(5) . . ?
N68 C67 C62 106.8(4) . . ?
C66 C67 C62 121.6(5) . . ?
Cl71 C71 Cl72 114.9(10) . . ?
Cl71 C71 H71A 108.5 . . ?
Cl72 C71 H71A 108.5 . . ?
Cl71 C71 H71B 108.5 . . ?
Cl72 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?

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
C6 N1 C2 C3 3.9(7) . . . . ?
Ir1 N1 C2 C3 -168.5(3) . . . . ?
C6 N1 C2 C7 178.6(4) . . . . ?
Ir1 N1 C2 C7 6.2(5) . . . . ?
N1 C2 C3 C4 -3.1(7) . . . . ?
C7 C2 C3 C4 -176.9(5) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C2 C3 C4 C17 179.4(5) . . . . ?
C3 C4 C5 C6 2.8(8) . . . . ?
C17 C4 C5 C6 -176.9(5) . . . . ?
C2 N1 C6 C5 -1.4(8) . . . . ?
Ir1 N1 C6 C5 170.4(4) . . . . ?
C4 C5 C6 N1 -2.0(9) . . . . ?
N1 C2 C7 C8 -10.0(6) . . . . ?
C3 C2 C7 C8 164.1(5) . . . . ?
N1 C2 C7 C16 169.5(4) . . . . ?
C3 C2 C7 C16 -16.4(8) . . . . ?
C16 C7 C8 C9 7.3(6) . . . . ?
C2 C7 C8 C9 -173.2(4) . . . . ?
C16 C7 C8 Ir1 -170.2(3) . . . . ?
C2 C7 C8 Ir1 9.4(5) . . . . ?
C7 C8 C9 C10 0.5(7) . . . . ?
Ir1 C8 C9 C10 177.7(4) . . . . ?
C8 C9 C10 C11 -4.6(7) . . . . ?
C9 C10 C11 C12 -175.7(5) . . . . ?
C9 C10 C11 C16 1.0(7) . . . . ?
C16 C11 C12 C13 -4.5(8) . . . . ?
C10 C11 C12 C13 172.0(5) . . . . ?
C11 C12 C13 C14 0.0(9) . . . . ?
C12 C13 C14 C15 2.5(9) . . . . ?
C13 C14 C15 C16 -0.5(9) . . . . ?
C12 C11 C16 C15 6.3(7) . . . . ?
C10 C11 C16 C15 -170.3(5) . . . . ?
C12 C11 C16 C7 -176.9(4) . . . . ?
C10 C11 C16 C7 6.5(7) . . . . ?
C14 C15 C16 C11 -3.8(8) . . . . ?
C14 C15 C16 C7 179.6(5) . . . . ?
C8 C7 C16 C11 -10.7(7) . . . . ?
C2 C7 C16 C11 169.8(4) . . . . ?
C8 C7 C16 C15 165.8(5) . . . . ?
C2 C7 C16 C15 -13.7(7) . . . . ?
C3 C4 C17 C22 82.8(6) . . . . ?
C5 C4 C17 C22 -97.5(6) . . . . ?
C3 C4 C17 C18 -96.7(6) . . . . ?
C5 C4 C17 C18 83.0(6) . . . . ?
C22 C17 C18 C19 -1.3(7) . . . . ?
C4 C17 C18 C19 178.2(4) . . . . ?
C22 C17 C18 C23 179.2(5) . . . . ?
C4 C17 C18 C23 -1.3(7) . . . . ?
C17 C18 C19 C20 0.4(8) . . . . ?
C23 C18 C19 C20 179.9(5) . . . . ?
C18 C19 C20 C21 0.7(8) . . . . ?
C18 C19 C20 C24 -178.8(5) . . . . ?
C19 C20 C21 C22 -0.9(8) . . . . ?
C24 C20 C21 C22 178.6(5) . . . . ?
C18 C17 C22 C21 1.1(7) . . . . ?
C4 C17 C22 C21 -178.4(5) . . . . ?
C18 C17 C22 C25 -178.5(6) . . . . ?
C4 C17 C22 C25 2.0(8) . . . . ?
C20 C21 C22 C17 -0.1(8) . . . . ?
C20 C21 C22 C25 179.6(6) . . . . ?
C31 N26 C27 C28 9.5(6) . . . . ?
Ir1 N26 C27 C28 -157.6(3) . . . . ?
C31 N26 C27 C32 -177.4(4) . . . . ?
Ir1 N26 C27 C32 15.5(4) . . . . ?
N26 C27 C28 C29 -5.7(6) . . . . ?
C32 C27 C28 C29 -177.7(4) . . . . ?
C27 C28 C29 C30 -2.8(6) . . . . ?
C27 C28 C29 C42 173.2(4) . . . . ?
C28 C29 C30 C31 7.5(6) . . . . ?
C42 C29 C30 C31 -168.6(4) . . . . ?
C27 N26 C31 C30 -5.0(6) . . . . ?
Ir1 N26 C31 C30 160.9(4) . . . . ?
C29 C30 C31 N26 -3.7(7) . . . . ?
N26 C27 C32 C33 -13.8(5) . . . . ?
C28 C27 C32 C33 158.5(4) . . . . ?
N26 C27 C32 C41 167.7(4) . . . . ?
C28 C27 C32 C41 -20.1(7) . . . . ?
C41 C32 C33 C34 5.9(6) . . . . ?
C27 C32 C33 C34 -172.7(4) . . . . ?
C41 C32 C33 Ir1 -175.5(3) . . . . ?
C27 C32 C33 Ir1 5.9(5) . . . . ?
C32 C33 C34 C35 -0.1(7) . . . . ?
Ir1 C33 C34 C35 -178.5(3) . . . . ?
C33 C34 C35 C36 -3.3(7) . . . . ?
C34 C35 C36 C37 -179.1(5) . . . . ?
C34 C35 C36 C41 0.8(7) . . . . ?
C35 C36 C37 C38 178.4(6) . . . . ?
C41 C36 C37 C38 -1.5(8) . . . . ?
C36 C37 C38 C39 -3.0(10) . . . . ?
C37 C38 C39 C40 2.7(10) . . . . ?
C38 C39 C40 C41 2.3(9) . . . . ?
C39 C40 C41 C36 -6.6(7) . . . . ?
C39 C40 C41 C32 175.0(5) . . . . ?
C35 C36 C41 C40 -173.8(4) . . . . ?
C37 C36 C41 C40 6.1(7) . . . . ?
C35 C36 C41 C32 4.8(6) . . . . ?
C37 C36 C41 C32 -175.3(4) . . . . ?
C33 C32 C41 C40 170.2(4) . . . . ?
C27 C32 C41 C40 -11.4(7) . . . . ?
C33 C32 C41 C36 -8.2(6) . . . . ?
C27 C32 C41 C36 170.2(4) . . . . ?
C28 C29 C42 C43 99.8(5) . . . . ?
C30 C29 C42 C43 -84.2(6) . . . . ?
C28 C29 C42 C47 -80.3(6) . . . . ?
C30 C29 C42 C47 95.7(5) . . . . ?
C47 C42 C43 C44 -0.9(7) . . . . ?
C29 C42 C43 C44 179.0(5) . . . . ?
C47 C42 C43 C48 178.7(6) . . . . ?
C29 C42 C43 C48 -1.4(8) . . . . ?
C42 C43 C44 C45 0.2(8) . . . . ?
C48 C43 C44 C45 -179.4(6) . . . . ?
C43 C44 C45 C46 0.6(8) . . . . ?
C43 C44 C45 C49 -178.7(5) . . . . ?
C44 C45 C46 C47 -0.6(8) . . . . ?
C49 C45 C46 C47 178.7(5) . . . . ?
C45 C46 C47 C42 -0.1(8) . . . . ?
C45 C46 C47 C50 179.7(5) . . . . ?
C43 C42 C47 C46 0.9(7) . . . . ?
C29 C42 C47 C46 -179.0(4) . . . . ?
C43 C42 C47 C50 -178.9(5) . . . . ?
C29 C42 C47 C50 1.2(7) . . . . ?
C59 N51 C52 N53 -1.2(5) . . . . ?
Ir1 N51 C52 N53 172.4(3) . . . . ?
C59 N51 C52 C60 178.9(4) . . . . ?
Ir1 N51 C52 C60 -7.5(5) . . . . ?
C54 N53 C52 N51 0.9(5) . . . . ?
C54 N53 C52 C60 -179.2(4) . . . . ?
C52 N53 C54 C55 -179.7(5) . . . . ?
C52 N53 C54 C59 -0.1(5) . . . . ?
N53 C54 C55 C56 -179.9(5) . . . . ?
C59 C54 C55 C56 0.6(8) . . . . ?
C54 C55 C56 C57 0.2(8) . . . . ?
C55 C56 C57 C58 -0.6(8) . . . . ?
C56 C57 C58 C59 0.1(7) . . . . ?
C57 C58 C59 N51 -179.5(4) . . . . ?
C57 C58 C59 C54 0.7(7) . . . . ?
C52 N51 C59 C58 -178.8(5) . . . . ?
Ir1 N51 C59 C58 10.3(7) . . . . ?
C52 N51 C59 C54 1.1(5) . . . . ?
Ir1 N51 C59 C54 -169.8(3) . . . . ?
C55 C54 C59 C58 -1.1(7) . . . . ?
N53 C54 C59 C58 179.3(4) . . . . ?
C55 C54 C59 N51 179.0(4) . . . . ?
N53 C54 C59 N51 -0.6(5) . . . . ?
C62 N61 C60 N68 -1.1(5) . . . . ?
Ir1 N61 C60 N68 -175.8(3) . . . . ?
C62 N61 C60 C52 178.7(4) . . . . ?
Ir1 N61 C60 C52 4.0(5) . . . . ?
C67 N68 C60 N61 1.5(5) . . . . ?
C67 N68 C60 C52 -178.3(5) . . . . ?
N51 C52 C60 N61 2.4(6) . . . . ?
N53 C52 C60 N61 -177.4(4) . . . . ?
N51 C52 C60 N68 -177.8(4) . . . . ?
N53 C52 C60 N68 2.3(8) . . . . ?
C60 N61 C62 C63 -179.2(5) . . . . ?
Ir1 N61 C62 C63 -6.6(8) . . . . ?
C60 N61 C62 C67 0.3(5) . . . . ?
Ir1 N61 C62 C67 172.9(3) . . . . ?
N61 C62 C63 C64 178.5(5) . . . . ?
C67 C62 C63 C64 -1.0(8) . . . . ?
C62 C63 C64 C65 -0.1(9) . . . . ?
C63 C64 C65 C66 0.6(11) . . . . ?
C64 C65 C66 C67 0.1(10) . . . . ?
C60 N68 C67 C66 177.0(6) . . . . ?
C60 N68 C67 C62 -1.2(5) . . . . ?
C65 C66 C67 N68 -179.1(6) . . . . ?
C65 C66 C67 C62 -1.2(9) . . . . ?
C63 C62 C67 N68 -179.9(5) . . . . ?
N61 C62 C67 N68 0.5(5) . . . . ?
C63 C62 C67 C66 1.7(8) . . . . ?
N61 C62 C67 C66 -177.8(5) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N53 H53 F5 . . 2_666 2.949(6) 0.96(5) 2.08(6) 150(5) no
N68 H68 F4 . . 2_666 2.858(5) 0.96(4) 1.98(3) 151(4) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/hexane'
_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_1
_database_code_depnum_ccdc_archive 'CCDC 1892242'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-03-06 downloaded from the CCDC.
;
_audit_creation_date             2017-05-04
_audit_creation_method           'by CrystalStructure 4.2'

# start Validation Reply Form
_vrf_PLAT602_1                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: Likely occupied by highly disordered solvent molecules. Nothing
 chemically sensible could be modelled.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C54 H46 F6 Ir N6 P'
_chemical_formula_moiety         'C54 H46 Ir N6, F6 P'
_chemical_formula_weight         1116.18
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/c
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   21.578(3)
_cell_length_b                   34.277(5)
_cell_length_c                   17.791(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.335(4)
_cell_angle_gamma                90.0000
_cell_volume                     12491(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6614
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      23.80
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4464.00
_exptl_absorpt_coefficient_mu    2.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.957

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            223017
_diffrn_reflns_av_R_equivalents  0.1966
_diffrn_reflns_theta_max         25.396
_diffrn_reflns_theta_min         1.884
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             22888
_reflns_number_gt                12198
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2015
_refine_ls_R_factor_gt           0.1169
_refine_ls_wR_factor_ref         0.3398
_refine_ls_wR_factor_gt          0.2924
_refine_ls_number_restraints     333
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         22888
_refine_ls_number_parameters     1274
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1124P)²+291.5895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         3.22
_refine_diff_density_min         -3.09
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.97865(3) 0.69225(2) 0.35737(4) 0.0519(2) Uani 1 1 d . U . . .
Ir61 Ir 0.55914(3) 0.69687(2) 0.03818(4) 0.0497(2) Uani 1 1 d . U . . .
P1 P 0.8082(3) 0.3096(2) 0.0503(4) 0.0828(19) Uani 1 1 d . . . . .
P61 P 0.3443(3) 0.6804(2) 0.4813(4) 0.0899(19) Uani 1 1 d . U . . .
F1 F 0.8398(8) 0.3327(4) -0.0036(10) 0.104(5) Uani 1 1 d . . . . .
F2 F 0.8677(7) 0.3214(5) 0.1256(9) 0.116(5) Uani 1 1 d . . . . .
F3 F 0.8481(7) 0.2720(4) 0.0435(8) 0.094(4) Uani 1 1 d . . . . .
F4 F 0.7769(6) 0.2869(5) 0.1082(9) 0.115(6) Uani 1 1 d . . . . .
F5 F 0.7506(8) 0.2951(6) -0.0227(11) 0.141(7) Uani 1 1 d . . . . .
F6 F 0.7690(11) 0.3458(6) 0.0575(15) 0.174(10) Uani 1 1 d . . . . .
F61 F 0.3875(8) 0.6485(6) 0.4651(11) 0.127(4) Uani 1 1 d . U . . .
F62 F 0.2917(8) 0.7119(6) 0.4903(12) 0.135(4) Uani 1 1 d . U . . .
F63 F 0.3787(15) 0.6634(10) 0.5641(18) 0.118(6) Uani 0.545(16) 1 d . U P A 1
F64 F 0.2837(14) 0.6478(10) 0.467(2) 0.112(6) Uani 0.545(16) 1 d . U P A 1
F65 F 0.3103(14) 0.6935(11) 0.3931(19) 0.118(6) Uani 0.545(16) 1 d . U P A 1
F66 F 0.3925(16) 0.7149(11) 0.509(2) 0.125(7) Uani 0.545(16) 1 d . U P A 1
F63A F 0.3180(19) 0.6624(12) 0.548(2) 0.122(7) Uani 0.455(16) 1 d . U P A 2
F64A F 0.2926(18) 0.6598(14) 0.411(3) 0.124(7) Uani 0.455(16) 1 d . U P A 2
F65A F 0.3755(15) 0.7046(10) 0.427(2) 0.102(6) Uani 0.455(16) 1 d . U P A 2
F66A F 0.3943(19) 0.7083(14) 0.552(2) 0.116(7) Uani 0.455(16) 1 d . U P A 2
N1 N 0.9693(6) 0.7465(5) 0.3869(7) 0.049(3) Uani 1 1 d . U . . .
N22 N 0.9742(7) 0.6358(5) 0.3169(9) 0.055(4) Uani 1 1 d . . . . .
N43 N 1.0611(7) 0.7034(5) 0.3145(8) 0.053(4) Uani 1 1 d . . . . .
N45 N 1.1665(7) 0.7023(5) 0.3390(9) 0.062(4) Uani 1 1 d . . . . .
H45 H 1.2130 0.6990 0.3679 0.092 Uiso 1 1 calc R U . . .
N53 N 1.0629(8) 0.6837(5) 0.4600(8) 0.061(4) Uani 1 1 d . . . . .
N60 N 1.1727(9) 0.6802(5) 0.5100(9) 0.067(5) Uani 1 1 d . . . . .
H60 H 1.2188 0.6809 0.5128 0.101 Uiso 1 1 calc R U . . .
N61 N 0.5730(7) 0.7531(4) 0.0695(9) 0.049(4) Uani 1 1 d . . . . .
N82 N 0.5603(7) 0.6416(4) 0.0105(8) 0.050(3) Uani 1 1 d . U . . .
N103 N 0.4891(8) 0.6914(5) 0.1005(9) 0.055(4) Uani 1 1 d . . . . .
N105 N 0.3851(8) 0.6944(5) 0.1005(9) 0.062(4) Uani 1 1 d . U . . .
H105 H 0.3376 0.6973 0.0806 0.093 Uiso 1 1 calc R U . . .
N113 N 0.4659(7) 0.7056(5) -0.0503(9) 0.054(4) Uani 1 1 d . . . . .
N120 N 0.3579(7) 0.7071(5) -0.0832(9) 0.061(4) Uani 1 1 d . . . . .
H120 H 0.3143 0.7050 -0.0776 0.091 Uiso 1 1 calc R U . . .
C2 C 0.9212(9) 0.7539(6) 0.4279(10) 0.054(4) Uani 1 1 d . U . . .
C3 C 0.9054(10) 0.7913(6) 0.4411(11) 0.061(5) Uani 1 1 d . . . . .
H3 H 0.8738 0.7947 0.4675 0.073 Uiso 1 1 calc R U . . .
C4 C 0.9316(10) 0.8245(6) 0.4193(13) 0.065(5) Uani 1 1 d . . . . .
C5 C 0.9798(10) 0.8162(7) 0.3822(12) 0.066(6) Uani 1 1 d . . . . .
H5 H 1.0014 0.8368 0.3646 0.079 Uiso 1 1 calc R U . . .
C6 C 0.9940(8) 0.7791(6) 0.3726(11) 0.054(4) Uani 1 1 d . U . . .
H6 H 1.0288 0.7758 0.3512 0.065 Uiso 1 1 calc R U . . .
C7 C 0.8930(8) 0.7178(6) 0.4422(10) 0.052(5) Uani 1 1 d . . . . .
C8 C 0.9118(9) 0.6838(6) 0.4140(11) 0.055(5) Uani 1 1 d . . . . .
C9 C 0.8831(10) 0.6480(7) 0.4260(12) 0.065(6) Uani 1 1 d . . . . .
H9 H 0.8933 0.6247 0.4035 0.078 Uiso 1 1 calc R U . . .
C10 C 0.8407(9) 0.6464(8) 0.4696(14) 0.069(6) Uani 1 1 d . . . . .
H10 H 0.8207 0.6225 0.4761 0.082 Uiso 1 1 calc R U . . .
C11 C 0.8284(15) 0.6789(10) 0.5022(15) 0.104(9) Uani 1 1 d . . . . .
H11 H 0.8020 0.6767 0.5358 0.125 Uiso 1 1 calc R U . . .
C12 C 0.8515(9) 0.7177(7) 0.4913(12) 0.065(6) Uani 1 1 d . . . . .
H12 H 0.8402 0.7405 0.5143 0.078 Uiso 1 1 calc R U . . .
C13 C 0.9100(11) 0.8625(7) 0.4280(13) 0.069(6) Uani 1 1 d . . . . .
C14 C 0.8558(15) 0.8790(8) 0.3668(17) 0.091(8) Uani 1 1 d . . . . .
C15 C 0.8336(16) 0.9166(9) 0.377(2) 0.112(11) Uani 1 1 d . . . . .
H15 H 0.7965 0.9271 0.3383 0.135 Uiso 1 1 calc R U . . .
C16 C 0.8649(17) 0.9385(8) 0.444(2) 0.100(9) Uani 1 1 d . . . . .
C17 C 0.9169(15) 0.9223(8) 0.5003(16) 0.096(8) Uani 1 1 d . . . . .
H17 H 0.9379 0.9375 0.5458 0.116 Uiso 1 1 calc R U . . .
C18 C 0.9413(14) 0.8850(7) 0.4955(13) 0.078(7) Uani 1 1 d . . . . .
C19 C 0.8197(13) 0.8567(8) 0.2905(16) 0.098(8) Uani 1 1 d . . . . .
H19A H 0.8494 0.8522 0.2596 0.117 Uiso 1 1 calc R U . . .
H19B H 0.7822 0.8720 0.2591 0.117 Uiso 1 1 calc R U . . .
H19C H 0.8045 0.8315 0.3043 0.117 Uiso 1 1 calc R U . . .
C20 C 0.8387(19) 0.9776(9) 0.452(2) 0.133(12) Uani 1 1 d . . . . .
H20A H 0.7977 0.9819 0.4096 0.160 Uiso 1 1 calc R U . . .
H20B H 0.8705 0.9976 0.4501 0.160 Uiso 1 1 calc R U . . .
H20C H 0.8306 0.9792 0.5036 0.160 Uiso 1 1 calc R U . . .
C21 C 0.9946(13) 0.8698(8) 0.5571(17) 0.103(9) Uani 1 1 d . . . . .
H21A H 0.9796 0.8482 0.5829 0.124 Uiso 1 1 calc R U . . .
H21B H 1.0129 0.8904 0.5961 0.124 Uiso 1 1 calc R U . . .
H21C H 1.0282 0.8605 0.5351 0.124 Uiso 1 1 calc R U . . .
C23 C 0.9286(8) 0.6312(6) 0.2425(9) 0.052(5) Uani 1 1 d . . . . .
C24 C 0.9225(11) 0.5926(6) 0.2103(13) 0.068(6) Uani 1 1 d . . . . .
H24 H 0.8911 0.5883 0.1599 0.082 Uiso 1 1 calc R U . . .
C25 C 0.9583(11) 0.5622(7) 0.2464(13) 0.067(6) Uani 1 1 d . . . . .
C26 C 1.0052(11) 0.5700(7) 0.3223(13) 0.078(7) Uani 1 1 d . . . . .
H26 H 1.0337 0.5501 0.3508 0.093 Uiso 1 1 calc R U . . .
C27 C 1.0076(10) 0.6078(6) 0.3532(12) 0.060(5) Uani 1 1 d . . . . .
H27 H 1.0366 0.6125 0.4050 0.072 Uiso 1 1 calc R U . . .
C28 C 0.8932(9) 0.6641(6) 0.2086(11) 0.054(5) Uani 1 1 d . . . . .
C29 C 0.9076(9) 0.6982(6) 0.2527(10) 0.055(5) Uani 1 1 d . . . . .
C30 C 0.8709(10) 0.7327(7) 0.2223(12) 0.063(5) Uani 1 1 d . . . . .
H30 H 0.8792 0.7561 0.2524 0.076 Uiso 1 1 calc R U . . .
C31 C 0.8223(10) 0.7318(7) 0.1475(11) 0.066(6) Uani 1 1 d . . . . .
H31 H 0.7987 0.7547 0.1253 0.080 Uiso 1 1 calc R U . . .
C32 C 0.8105(10) 0.6975(7) 0.1086(12) 0.068(6) Uani 1 1 d . . . . .
H32 H 0.7764 0.6969 0.0594 0.081 Uiso 1 1 calc R U . . .
C33 C 0.8431(9) 0.6639(6) 0.1337(10) 0.056(5) Uani 1 1 d . . . . .
H33 H 0.8331 0.6409 0.1025 0.067 Uiso 1 1 calc R U . . .
C34 C 0.9485(14) 0.5225(7) 0.2105(16) 0.089(6) Uani 1 1 d . U . . .
C35 C 0.9911(16) 0.5062(8) 0.1768(18) 0.103(7) Uani 1 1 d . U . . .
C36 C 0.978(2) 0.4710(10) 0.140(2) 0.143(12) Uani 1 1 d . U . . .
H36 H 1.0088 0.4597 0.1184 0.171 Uiso 1 1 calc R U . . .
C37 C 0.920(2) 0.4510(10) 0.135(2) 0.136(11) Uani 1 1 d . U . . .
C38 C 0.8780(18) 0.4676(9) 0.169(2) 0.123(9) Uani 1 1 d . U . . .
H38 H 0.8381 0.4549 0.1657 0.148 Uiso 1 1 calc R U . . .
C39 C 0.8933(16) 0.5026(8) 0.2071(19) 0.109(8) Uani 1 1 d . U . . .
C40 C 1.0529(17) 0.5243(9) 0.176(2) 0.136(11) Uani 1 1 d . U . . .
H40A H 1.0836 0.5249 0.2298 0.163 Uiso 1 1 calc R U . . .
H40B H 1.0444 0.5510 0.1555 0.163 Uiso 1 1 calc R U . . .
H40C H 1.0716 0.5091 0.1418 0.163 Uiso 1 1 calc R U . . .
C41 C 0.906(2) 0.4097(11) 0.091(3) 0.180(17) Uani 1 1 d . U . . .
H41A H 0.8643 0.4108 0.0484 0.216 Uiso 1 1 calc R U . . .
H41B H 0.9049 0.3893 0.1287 0.216 Uiso 1 1 calc R U . . .
H41C H 0.9412 0.4039 0.0681 0.216 Uiso 1 1 calc R U . . .
C42 C 0.8457(17) 0.5203(10) 0.247(2) 0.134(11) Uani 1 1 d . U . . .
H42A H 0.8221 0.5422 0.2153 0.161 Uiso 1 1 calc R U . . .
H42B H 0.8703 0.5296 0.3002 0.161 Uiso 1 1 calc R U . . .
H42C H 0.8144 0.5003 0.2512 0.161 Uiso 1 1 calc R U . . .
C44 C 1.1171(10) 0.6972(6) 0.3656(11) 0.057(5) Uani 1 1 d . . . . .
C46 C 1.1381(10) 0.7133(6) 0.2598(12) 0.065(5) Uani 1 1 d . U . . .
C47 C 1.1718(12) 0.7217(7) 0.2047(14) 0.077(6) Uani 1 1 d . U . . .
H47 H 1.2179 0.7202 0.2161 0.093 Uiso 1 1 calc R U . . .
C48 C 1.1272(12) 0.7325(7) 0.1302(14) 0.085(6) Uani 1 1 d . U . . .
H48 H 1.1439 0.7391 0.0885 0.102 Uiso 1 1 calc R U . . .
C49 C 1.0574(12) 0.7337(8) 0.1152(13) 0.084(6) Uani 1 1 d . U . . .
H49 H 1.0290 0.7417 0.0651 0.101 Uiso 1 1 calc R U . . .
C50 C 1.0342(10) 0.7238(7) 0.1713(11) 0.071(6) Uani 1 1 d . U . . .
H50 H 0.9881 0.7234 0.1597 0.085 Uiso 1 1 calc R U . . .
C51 C 1.0719(9) 0.7139(6) 0.2460(11) 0.053(5) Uani 1 1 d . . . . .
C52 C 1.1212(7) 0.6875(6) 0.4460(10) 0.053(5) Uani 1 1 d . . . . .
C54 C 1.0795(9) 0.6732(6) 0.5406(10) 0.060(5) Uani 1 1 d . . . . .
C55 C 1.0383(12) 0.6687(8) 0.5875(12) 0.085(7) Uani 1 1 d . . . . .
H55 H 0.9922 0.6712 0.5663 0.102 Uiso 1 1 calc R U . . .
C56 C 1.0689(11) 0.6605(8) 0.6655(12) 0.088(8) Uani 1 1 d . . . . .
H56 H 1.0435 0.6554 0.6994 0.106 Uiso 1 1 calc R U . . .
C57 C 1.1356(14) 0.6596(8) 0.6955(14) 0.091(8) Uani 1 1 d . . . . .
H57 H 1.1539 0.6566 0.7512 0.110 Uiso 1 1 calc R U . . .
C58 C 1.1787(11) 0.6625(8) 0.6530(13) 0.083(7) Uani 1 1 d . . . . .
H58 H 1.2244 0.6589 0.6760 0.099 Uiso 1 1 calc R U . . .
C59 C 1.1487(9) 0.6714(6) 0.5713(11) 0.062(5) Uani 1 1 d . . . . .
C62 C 0.6262(8) 0.7608(6) 0.1395(10) 0.052(5) Uani 1 1 d . . . . .
C63 C 0.6405(9) 0.7988(6) 0.1659(12) 0.058(5) Uani 1 1 d . . . . .
H63 H 0.6764 0.8031 0.2124 0.069 Uiso 1 1 calc R U . . .
C64 C 0.6060(11) 0.8300(7) 0.1287(12) 0.066(6) Uani 1 1 d . . . . .
C65 C 0.5481(10) 0.8228(7) 0.0581(13) 0.069(6) Uani 1 1 d . . . . .
H65 H 0.5211 0.8434 0.0305 0.083 Uiso 1 1 calc R U . . .
C66 C 0.5355(10) 0.7833(6) 0.0342(11) 0.058(5) Uani 1 1 d . . . . .
H66 H 0.4979 0.7779 -0.0097 0.070 Uiso 1 1 calc R U . . .
C67 C 0.6615(9) 0.7251(6) 0.1730(11) 0.056(5) Uani 1 1 d . . . . .
C68 C 0.6395(8) 0.6907(6) 0.1325(10) 0.046(4) Uani 1 1 d . . . . .
C69 C 0.6706(9) 0.6564(6) 0.1639(12) 0.059(5) Uani 1 1 d . . . . .
H69 H 0.6559 0.6325 0.1375 0.071 Uiso 1 1 calc R U . . .
C70 C 0.7243(10) 0.6564(7) 0.2352(11) 0.063(5) Uani 1 1 d . . . . .
H70 H 0.7461 0.6328 0.2557 0.076 Uiso 1 1 calc R U . . .
C71 C 0.7439(10) 0.6909(7) 0.2734(12) 0.062(5) Uani 1 1 d . . . . .
H71 H 0.7788 0.6912 0.3219 0.074 Uiso 1 1 calc R U . . .
C72 C 0.7134(8) 0.7253(6) 0.2421(11) 0.052(5) Uani 1 1 d . . . . .
H72 H 0.7283 0.7492 0.2684 0.063 Uiso 1 1 calc R U . . .
C73 C 0.6208(10) 0.8695(6) 0.1565(12) 0.062(5) Uani 1 1 d . . . . .
C74 C 0.6673(13) 0.8907(7) 0.1364(15) 0.081(7) Uani 1 1 d . . . . .
C75 C 0.6823(13) 0.9289(8) 0.1637(16) 0.095(8) Uani 1 1 d . . . . .
H75 H 0.7133 0.9434 0.1473 0.114 Uiso 1 1 calc R U . . .
C76 C 0.6521(12) 0.9463(7) 0.2154(16) 0.084(7) Uani 1 1 d . . . . .
C77 C 0.6042(14) 0.9244(7) 0.2341(14) 0.087(7) Uani 1 1 d . . . . .
H77 H 0.5824 0.9356 0.2678 0.104 Uiso 1 1 calc R U . . .
C78 C 0.5876(13) 0.8876(8) 0.2055(14) 0.086(7) Uani 1 1 d . . . . .
C79 C 0.7003(14) 0.8730(8) 0.0810(18) 0.105(9) Uani 1 1 d . . . . .
H79A H 0.6840 0.8465 0.0668 0.126 Uiso 1 1 calc R U . . .
H79B H 0.7476 0.8722 0.1073 0.126 Uiso 1 1 calc R U . . .
H79C H 0.6909 0.8889 0.0329 0.126 Uiso 1 1 calc R U . . .
C80 C 0.6688(18) 0.9888(8) 0.2426(19) 0.125(11) Uani 1 1 d . . . . .
H80A H 0.7119 0.9955 0.2390 0.149 Uiso 1 1 calc R U . . .
H80B H 0.6692 0.9916 0.2976 0.149 Uiso 1 1 calc R U . . .
H80C H 0.6359 1.0063 0.2086 0.149 Uiso 1 1 calc R U . . .
C81 C 0.5397(16) 0.8645(8) 0.2318(17) 0.111(10) Uani 1 1 d . . . . .
H81A H 0.5000 0.8605 0.1869 0.133 Uiso 1 1 calc R U . . .
H81B H 0.5288 0.8787 0.2738 0.133 Uiso 1 1 calc R U . . .
H81C H 0.5587 0.8392 0.2521 0.133 Uiso 1 1 calc R U . . .
C83 C 0.6026(9) 0.6311(6) -0.0364(11) 0.055(4) Uani 1 1 d . U . . .
C84 C 0.6134(11) 0.5938(6) -0.0534(12) 0.067(6) Uani 1 1 d . . . . .
H84 H 0.6439 0.5885 -0.0806 0.081 Uiso 1 1 calc R U . . .
C85 C 0.5810(12) 0.5636(7) -0.0321(13) 0.075(6) Uani 1 1 d . . . . .
C86 C 0.5372(11) 0.5733(7) 0.0085(13) 0.071(6) Uani 1 1 d . . . . .
H86 H 0.5146 0.5532 0.0256 0.086 Uiso 1 1 calc R U . . .
C87 C 0.5266(10) 0.6103(6) 0.0236(11) 0.059(5) Uani 1 1 d . U . . .
H87 H 0.4925 0.6152 0.0455 0.071 Uiso 1 1 calc R U . . .
C88 C 0.6357(8) 0.6658(6) -0.0564(10) 0.054(5) Uani 1 1 d . . . . .
C89 C 0.6203(9) 0.7005(6) -0.0267(10) 0.052(5) Uani 1 1 d . . . . .
C90 C 0.6495(9) 0.7350(6) -0.0448(10) 0.057(5) Uani 1 1 d . . . . .
H90 H 0.6381 0.7597 -0.0288 0.068 Uiso 1 1 calc R U . . .
C91 C 0.6952(11) 0.7326(7) -0.0862(12) 0.068(6) Uani 1 1 d . . . . .
H91 H 0.7155 0.7556 -0.0972 0.081 Uiso 1 1 calc R U . . .
C92 C 0.7101(8) 0.6972(6) -0.1105(11) 0.055(5) Uani 1 1 d . . . . .
H92 H 0.7410 0.6957 -0.1383 0.066 Uiso 1 1 calc R U . . .
C93 C 0.6817(10) 0.6638(6) -0.0959(12) 0.064(5) Uani 1 1 d . . . . .
H93 H 0.6933 0.6393 -0.1126 0.077 Uiso 1 1 calc R U . . .
C94 C 0.5947(15) 0.5220(7) -0.0493(18) 0.093(6) Uani 1 1 d . U . . .
C95 C 0.5506(17) 0.5016(8) -0.1053(19) 0.103(6) Uani 1 1 d . U . . .
C96 C 0.5642(17) 0.4617(8) -0.129(2) 0.114(7) Uani 1 1 d . U . . .
H96 H 0.5351 0.4472 -0.1705 0.137 Uiso 1 1 calc R U . . .
C97 C 0.6278(19) 0.4477(9) -0.080(2) 0.119(7) Uani 1 1 d . U . . .
C98 C 0.669(2) 0.4677(10) -0.022(3) 0.144(11) Uani 1 1 d . U . . .
H98 H 0.7098 0.4570 0.0079 0.173 Uiso 1 1 calc R U . . .
C99 C 0.6512(17) 0.5045(9) -0.008(2) 0.113(8) Uani 1 1 d . U . . .
C100 C 0.4858(16) 0.5173(9) -0.1560(19) 0.119(9) Uani 1 1 d . U . . .
H10A H 0.4930 0.5376 -0.1911 0.143 Uiso 1 1 calc R U . . .
H10B H 0.4622 0.5283 -0.1221 0.143 Uiso 1 1 calc R U . . .
H10C H 0.4601 0.4961 -0.1880 0.143 Uiso 1 1 calc R U . . .
C101 C 0.635(2) 0.4020(10) -0.100(3) 0.178(15) Uani 1 1 d . U . . .
H10D H 0.6194 0.3856 -0.0646 0.213 Uiso 1 1 calc R U . . .
H10E H 0.6813 0.3961 -0.0922 0.213 Uiso 1 1 calc R U . . .
H10F H 0.6095 0.3967 -0.1550 0.213 Uiso 1 1 calc R U . . .
C102 C 0.701(2) 0.5254(10) 0.065(2) 0.166(15) Uani 1 1 d . U . . .
H10G H 0.6826 0.5265 0.1085 0.199 Uiso 1 1 calc R U . . .
H10H H 0.7088 0.5520 0.0494 0.199 Uiso 1 1 calc R U . . .
H10I H 0.7420 0.5109 0.0810 0.199 Uiso 1 1 calc R U . . .
C104 C 0.4259(10) 0.6965(6) 0.0593(12) 0.063(5) Uani 1 1 d . . . . .
C106 C 0.4237(11) 0.6872(6) 0.1791(12) 0.066(5) Uani 1 1 d . U . . .
C107 C 0.4052(12) 0.6818(7) 0.2466(13) 0.081(6) Uani 1 1 d . U . . .
H107 H 0.3609 0.6829 0.2456 0.097 Uiso 1 1 calc R U . . .
C108 C 0.4566(13) 0.6745(8) 0.3161(15) 0.091(7) Uani 1 1 d . U . . .
H108 H 0.4477 0.6699 0.3644 0.109 Uiso 1 1 calc R U . . .
C109 C 0.5191(12) 0.6739(8) 0.3147(13) 0.087(7) Uani 1 1 d . . . . .
H109 H 0.5526 0.6696 0.3635 0.105 Uiso 1 1 calc R U . . .
C110 C 0.5377(11) 0.6790(7) 0.2483(12) 0.070(6) Uani 1 1 d . . . . .
H110 H 0.5822 0.6785 0.2501 0.084 Uiso 1 1 calc R U . . .
C111 C 0.4869(10) 0.6848(6) 0.1783(11) 0.063(5) Uani 1 1 d . U . . .
C112 C 0.4153(10) 0.7041(6) -0.0245(11) 0.059(5) Uani 1 1 d . . . . .
C114 C 0.4416(9) 0.7120(6) -0.1310(12) 0.058(5) Uani 1 1 d . . . . .
C115 C 0.4729(9) 0.7152(6) -0.1895(11) 0.058(5) Uani 1 1 d . . . . .
H115 H 0.5191 0.7146 -0.1764 0.070 Uiso 1 1 calc R U . . .
C116 C 0.4321(10) 0.7195(7) -0.2686(12) 0.071(6) Uani 1 1 d . U . . .
H116 H 0.4508 0.7214 -0.3101 0.085 Uiso 1 1 calc R U . . .
C117 C 0.3649(10) 0.7208(7) -0.2860(11) 0.069(6) Uani 1 1 d . U . . .
H117 H 0.3397 0.7230 -0.3403 0.083 Uiso 1 1 calc R U . . .
C118 C 0.3315(11) 0.7194(7) -0.2323(12) 0.072(6) Uani 1 1 d . U . . .
H118 H 0.2853 0.7219 -0.2470 0.086 Uiso 1 1 calc R U . . .
C119 C 0.3718(11) 0.7138(7) -0.1521(13) 0.071(6) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.960(16) . ?
Ir1 C29 2.017(19) . ?
Ir1 C8 2.022(19) . ?
Ir1 N22 2.055(16) . ?
Ir1 N53 2.153(15) . ?
Ir1 N43 2.180(13) . ?
Ir61 N82 1.961(16) . ?
Ir61 N61 2.003(15) . ?
Ir61 C68 2.009(16) . ?
Ir61 C89 2.011(19) . ?
Ir61 N103 2.145(15) . ?
Ir61 N113 2.151(15) . ?
P1 F6 1.528(19) . ?
P1 F1 1.554(15) . ?
P1 F5 1.570(19) . ?
P1 F3 1.576(15) . ?
P1 F2 1.590(16) . ?
P1 F4 1.602(14) . ?
P61 F61 1.522(19) . ?
P61 F63 1.54(3) . ?
P61 F66 1.55(4) . ?
P61 F64A 1.55(4) . ?
P61 F65 1.57(3) . ?
P61 F65A 1.57(3) . ?
P61 F63A 1.59(4) . ?
P61 F62 1.610(19) . ?
P61 F66A 1.67(4) . ?
P61 F64 1.68(3) . ?
N1 C6 1.29(2) . ?
N1 C2 1.47(2) . ?
N22 C27 1.25(2) . ?
N22 C23 1.39(2) . ?
N43 C44 1.28(2) . ?
N43 C51 1.36(2) . ?
N45 C44 1.31(2) . ?
N45 C46 1.40(3) . ?
N45 H45 0.9800 . ?
N53 C52 1.36(2) . ?
N53 C54 1.41(2) . ?
N60 C52 1.34(2) . ?
N60 C59 1.38(2) . ?
N60 H60 0.9800 . ?
N61 C66 1.34(2) . ?
N61 C62 1.43(2) . ?
N82 C87 1.36(2) . ?
N82 C83 1.46(2) . ?
N103 C104 1.34(2) . ?
N103 C111 1.42(2) . ?
N105 C104 1.31(2) . ?
N105 C106 1.41(3) . ?
N105 H105 0.9800 . ?
N113 C112 1.31(2) . ?
N113 C114 1.38(2) . ?
N120 C112 1.35(2) . ?
N120 C119 1.37(3) . ?
N120 H120 0.9800 . ?
C2 C3 1.37(3) . ?
C2 C7 1.44(3) . ?
C3 C4 1.38(3) . ?
C3 H3 0.9500 . ?
C4 C13 1.41(3) . ?
C4 C5 1.42(3) . ?
C5 C6 1.33(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.38(3) . ?
C7 C12 1.43(2) . ?
C8 C9 1.42(3) . ?
C9 C10 1.37(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.32(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.45(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.41(3) . ?
C13 C14 1.44(3) . ?
C14 C15 1.41(4) . ?
C14 C19 1.54(4) . ?
C15 C16 1.38(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.37(4) . ?
C16 C20 1.48(4) . ?
C17 C18 1.40(3) . ?
C17 H17 0.9500 . ?
C18 C21 1.41(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C28 1.39(3) . ?
C23 C24 1.43(3) . ?
C24 C25 1.34(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.44(3) . ?
C25 C34 1.49(3) . ?
C26 C27 1.40(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.39(3) . ?
C28 C33 1.43(3) . ?
C29 C30 1.43(3) . ?
C30 C31 1.41(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.35(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.35(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.36(4) . ?
C34 C35 1.36(4) . ?
C35 C36 1.36(4) . ?
C35 C40 1.48(4) . ?
C36 C37 1.40(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.36(5) . ?
C37 C41 1.60(5) . ?
C38 C39 1.37(4) . ?
C38 H38 0.9500 . ?
C39 C42 1.55(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 C52 1.44(2) . ?
C46 C51 1.37(3) . ?
C46 C47 1.42(3) . ?
C47 C48 1.42(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.44(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.29(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.37(3) . ?
C50 H50 0.9500 . ?
C54 C55 1.40(3) . ?
C54 C59 1.42(3) . ?
C55 C56 1.37(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.37(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.37(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.43(3) . ?
C58 H58 0.9500 . ?
C62 C63 1.38(3) . ?
C62 C67 1.47(3) . ?
C63 C64 1.35(3) . ?
C63 H63 0.9500 . ?
C64 C73 1.44(3) . ?
C64 C65 1.49(3) . ?
C65 C66 1.42(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.38(3) . ?
C67 C68 1.39(3) . ?
C68 C69 1.38(3) . ?
C69 C70 1.42(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.36(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.38(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.37(3) . ?
C73 C78 1.43(3) . ?
C74 C75 1.40(3) . ?
C74 C79 1.51(3) . ?
C75 C76 1.41(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.40(3) . ?
C76 C80 1.54(3) . ?
C77 C78 1.37(3) . ?
C77 H77 0.9500 . ?
C78 C81 1.49(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 C84 1.35(3) . ?
C83 C88 1.49(3) . ?
C84 C85 1.37(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.40(3) . ?
C85 C94 1.51(3) . ?
C86 C87 1.33(3) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C89 1.38(3) . ?
C88 C93 1.39(3) . ?
C89 C90 1.42(3) . ?
C90 C91 1.41(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.36(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.36(3) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 C95 1.34(4) . ?
C94 C99 1.35(4) . ?
C95 C96 1.49(4) . ?
C95 C100 1.50(4) . ?
C96 C97 1.45(5) . ?
C96 H96 0.9500 . ?
C97 C98 1.32(5) . ?
C97 C101 1.63(4) . ?
C98 C99 1.36(4) . ?
C98 H98 0.9500 . ?
C99 C102 1.57(5) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C104 C112 1.46(3) . ?
C106 C111 1.37(3) . ?
C106 C107 1.39(3) . ?
C107 C108 1.40(3) . ?
C107 H107 0.9500 . ?
C108 C109 1.36(3) . ?
C108 H108 0.9500 . ?
C109 C110 1.37(3) . ?
C109 H109 0.9500 . ?
C110 C111 1.39(3) . ?
C110 H110 0.9500 . ?
C114 C115 1.41(3) . ?
C114 C119 1.43(3) . ?
C115 C116 1.41(3) . ?
C115 H115 0.9500 . ?
C116 C117 1.38(3) . ?
C116 H116 0.9500 . ?
C117 C118 1.37(3) . ?
C117 H117 0.9500 . ?
C118 C119 1.43(3) . ?
C118 H118 0.9500 . ?

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 C29 92.2(7) . . ?
N1 Ir1 C8 81.6(7) . . ?
C29 Ir1 C8 91.1(7) . . ?
N1 Ir1 N22 171.6(6) . . ?
C29 Ir1 N22 80.4(7) . . ?
C8 Ir1 N22 94.5(7) . . ?
N1 Ir1 N53 91.8(6) . . ?
C29 Ir1 N53 172.3(6) . . ?
C8 Ir1 N53 95.9(6) . . ?
N22 Ir1 N53 95.9(6) . . ?
N1 Ir1 N43 95.2(6) . . ?
C29 Ir1 N43 97.3(6) . . ?
C8 Ir1 N43 171.1(7) . . ?
N22 Ir1 N43 89.8(6) . . ?
N53 Ir1 N43 75.9(6) . . ?
N82 Ir61 N61 171.1(6) . . ?
N82 Ir61 C68 91.9(7) . . ?
N61 Ir61 C68 81.6(7) . . ?
N82 Ir61 C89 81.5(7) . . ?
N61 Ir61 C89 91.9(7) . . ?
C68 Ir61 C89 86.3(7) . . ?
N82 Ir61 N103 96.4(6) . . ?
N61 Ir61 N103 90.5(6) . . ?
C68 Ir61 N103 97.0(6) . . ?
C89 Ir61 N103 176.2(6) . . ?
N82 Ir61 N113 91.9(6) . . ?
N61 Ir61 N113 95.4(6) . . ?
C68 Ir61 N113 171.5(6) . . ?
C89 Ir61 N113 101.7(6) . . ?
N103 Ir61 N113 75.0(6) . . ?
F6 P1 F1 90.1(10) . . ?
F6 P1 F5 90.7(13) . . ?
F1 P1 F5 92.2(10) . . ?
F6 P1 F3 179.1(10) . . ?
F1 P1 F3 90.8(8) . . ?
F5 P1 F3 89.2(11) . . ?
F6 P1 F2 92.6(13) . . ?
F1 P1 F2 89.8(9) . . ?
F5 P1 F2 176.2(12) . . ?
F3 P1 F2 87.5(9) . . ?
F6 P1 F4 89.1(10) . . ?
F1 P1 F4 178.1(11) . . ?
F5 P1 F4 89.6(9) . . ?
F3 P1 F4 90.0(9) . . ?
F2 P1 F4 88.5(9) . . ?
F61 P61 F63 76.7(14) . . ?
F61 P61 F66 102.5(16) . . ?
F63 P61 F66 84.8(19) . . ?
F61 P61 F64A 81.4(17) . . ?
F61 P61 F65 97.9(15) . . ?
F63 P61 F65 174.0(19) . . ?
F66 P61 F65 99(2) . . ?
F61 P61 F65A 81.7(14) . . ?
F64A P61 F65A 95(2) . . ?
F61 P61 F63A 104.3(17) . . ?
F64A P61 F63A 95(2) . . ?
F65A P61 F63A 169(2) . . ?
F61 P61 F62 173.3(11) . . ?
F63 P61 F62 107.6(15) . . ?
F66 P61 F62 83.2(16) . . ?
F64A P61 F62 91.9(17) . . ?
F65 P61 F62 77.6(14) . . ?
F65A P61 F62 99.0(15) . . ?
F63A P61 F62 76.0(17) . . ?
F61 P61 F66A 105.2(17) . . ?
F64A P61 F66A 172(2) . . ?
F65A P61 F66A 81.8(18) . . ?
F63A P61 F66A 88(2) . . ?
F62 P61 F66A 81.5(17) . . ?
F61 P61 F64 89.2(14) . . ?
F63 P61 F64 91.0(17) . . ?
F66 P61 F64 166(2) . . ?
F65 P61 F64 86.4(16) . . ?
F62 P61 F64 85.6(13) . . ?
C6 N1 C2 110.3(16) . . ?
C6 N1 Ir1 133.0(12) . . ?
C2 N1 Ir1 116.5(12) . . ?
C27 N22 C23 121.6(18) . . ?
C27 N22 Ir1 125.8(14) . . ?
C23 N22 Ir1 112.6(12) . . ?
C44 N43 C51 106.9(15) . . ?
C44 N43 Ir1 114.4(12) . . ?
C51 N43 Ir1 138.6(12) . . ?
C44 N45 C46 104.6(16) . . ?
C44 N45 H45 127.7 . . ?
C46 N45 H45 127.7 . . ?
C52 N53 C54 104.9(15) . . ?
C52 N53 Ir1 114.5(11) . . ?
C54 N53 Ir1 140.6(13) . . ?
C52 N60 C59 107.2(16) . . ?
C52 N60 H60 126.4 . . ?
C59 N60 H60 126.4 . . ?
C66 N61 C62 117.8(16) . . ?
C66 N61 Ir61 126.6(13) . . ?
C62 N61 Ir61 115.5(12) . . ?
C87 N82 C83 111.6(16) . . ?
C87 N82 Ir61 132.2(13) . . ?
C83 N82 Ir61 116.1(11) . . ?
C104 N103 C111 102.3(16) . . ?
C104 N103 Ir61 117.8(12) . . ?
C111 N103 Ir61 139.9(13) . . ?
C104 N105 C106 105.9(17) . . ?
C104 N105 H105 127.1 . . ?
C106 N105 H105 127.1 . . ?
C112 N113 C114 106.6(15) . . ?
C112 N113 Ir61 115.4(12) . . ?
C114 N113 Ir61 138.0(12) . . ?
C112 N120 C119 107.5(16) . . ?
C112 N120 H120 126.3 . . ?
C119 N120 H120 126.3 . . ?
C3 C2 C7 129.4(17) . . ?
C3 C2 N1 120.2(17) . . ?
C7 C2 N1 110.2(17) . . ?
C2 C3 C4 125.4(19) . . ?
C2 C3 H3 117.3 . . ?
C4 C3 H3 117.3 . . ?
C3 C4 C13 124(2) . . ?
C3 C4 C5 113(2) . . ?
C13 C4 C5 123(2) . . ?
C6 C5 C4 118.7(19) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
N1 C6 C5 132.3(18) . . ?
N1 C6 H6 113.8 . . ?
C5 C6 H6 113.8 . . ?
C8 C7 C12 122.1(19) . . ?
C8 C7 C2 118.2(16) . . ?
C12 C7 C2 119.4(18) . . ?
C7 C8 C9 118.7(18) . . ?
C7 C8 Ir1 113.5(14) . . ?
C9 C8 Ir1 127.8(15) . . ?
C10 C9 C8 121(2) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 118(2) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 126(2) . . ?
C10 C11 H11 117.0 . . ?
C12 C11 H11 117.0 . . ?
C7 C12 C11 113(2) . . ?
C7 C12 H12 123.5 . . ?
C11 C12 H12 123.5 . . ?
C4 C13 C18 121(2) . . ?
C4 C13 C14 120(2) . . ?
C18 C13 C14 119(2) . . ?
C15 C14 C13 119(3) . . ?
C15 C14 C19 118(3) . . ?
C13 C14 C19 123(2) . . ?
C16 C15 C14 121(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 118(3) . . ?
C17 C16 C20 123(3) . . ?
C15 C16 C20 119(3) . . ?
C16 C17 C18 124(3) . . ?
C16 C17 H17 117.8 . . ?
C18 C17 H17 117.8 . . ?
C17 C18 C13 118(2) . . ?
C17 C18 C21 121(2) . . ?
C13 C18 C21 121(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N22 C23 C28 116.6(18) . . ?
N22 C23 C24 115.9(17) . . ?
C28 C23 C24 127.5(17) . . ?
C25 C24 C23 124(2) . . ?
C25 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
C24 C25 C26 116(2) . . ?
C24 C25 C34 122(2) . . ?
C26 C25 C34 122(2) . . ?
C27 C26 C25 118(2) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
N22 C27 C26 124(2) . . ?
N22 C27 H27 117.9 . . ?
C26 C27 H27 117.9 . . ?
C29 C28 C23 116.4(18) . . ?
C29 C28 C33 120.1(18) . . ?
C23 C28 C33 123.5(18) . . ?
C28 C29 C30 118.9(18) . . ?
C28 C29 Ir1 114.0(15) . . ?
C30 C29 Ir1 127.0(15) . . ?
C31 C30 C29 120(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 117.8(19) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
C31 C32 C33 125.5(19) . . ?
C31 C32 H32 117.3 . . ?
C33 C32 H32 117.3 . . ?
C32 C33 C28 117.9(19) . . ?
C32 C33 H33 121.1 . . ?
C28 C33 H33 121.1 . . ?
C39 C34 C35 119(3) . . ?
C39 C34 C25 119(3) . . ?
C35 C34 C25 123(3) . . ?
C36 C35 C34 121(3) . . ?
C36 C35 C40 115(3) . . ?
C34 C35 C40 125(3) . . ?
C35 C36 C37 121(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 118(3) . . ?
C38 C37 C41 122(4) . . ?
C36 C37 C41 119(4) . . ?
C37 C38 C39 120(4) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C34 C39 C38 122(3) . . ?
C34 C39 C42 119(3) . . ?
C38 C39 C42 119(3) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N43 C44 N45 114.5(16) . . ?
N43 C44 C52 119.5(16) . . ?
N45 C44 C52 126.0(18) . . ?
C51 C46 N45 106.6(17) . . ?
C51 C46 C47 127(2) . . ?
N45 C46 C47 126(2) . . ?
C48 C47 C46 111(2) . . ?
C48 C47 H47 124.7 . . ?
C46 C47 H47 124.7 . . ?
C47 C48 C49 123(2) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 H48 118.6 . . ?
C50 C49 C48 119(2) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C49 C50 C51 124(2) . . ?
C49 C50 H50 118.1 . . ?
C51 C50 H50 118.1 . . ?
N43 C51 C50 136.1(18) . . ?
N43 C51 C46 107.4(17) . . ?
C50 C51 C46 116.6(18) . . ?
N60 C52 N53 113.1(16) . . ?
N60 C52 C44 131.4(16) . . ?
N53 C52 C44 115.5(15) . . ?
C55 C54 N53 128.8(18) . . ?
C55 C54 C59 123.5(17) . . ?
N53 C54 C59 107.5(16) . . ?
C56 C55 C54 116(2) . . ?
C56 C55 H55 122.2 . . ?
C54 C55 H55 122.2 . . ?
C55 C56 C57 121(2) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C56 C57 C58 126(2) . . ?
C56 C57 H57 116.8 . . ?
C58 C57 H57 116.8 . . ?
C57 C58 C59 114(2) . . ?
C57 C58 H58 123.0 . . ?
C59 C58 H58 123.0 . . ?
N60 C59 C54 107.3(17) . . ?
N60 C59 C58 133.6(19) . . ?
C54 C59 C58 119.0(18) . . ?
C63 C62 N61 120.2(17) . . ?
C63 C62 C67 128.0(17) . . ?
N61 C62 C67 111.8(17) . . ?
C64 C63 C62 123.2(19) . . ?
C64 C63 H63 118.4 . . ?
C62 C63 H63 118.4 . . ?
C63 C64 C73 123(2) . . ?
C63 C64 C65 118(2) . . ?
C73 C64 C65 119(2) . . ?
C66 C65 C64 116.3(19) . . ?
C66 C65 H65 121.8 . . ?
C64 C65 H65 121.8 . . ?
N61 C66 C65 124.4(19) . . ?
N61 C66 H66 117.8 . . ?
C65 C66 H66 117.8 . . ?
C72 C67 C68 121.2(18) . . ?
C72 C67 C62 122.1(19) . . ?
C68 C67 C62 116.8(17) . . ?
C69 C68 C67 118.0(16) . . ?
C69 C68 Ir61 127.6(14) . . ?
C67 C68 Ir61 114.2(13) . . ?
C68 C69 C70 121.1(19) . . ?
C68 C69 H69 119.4 . . ?
C70 C69 H69 119.4 . . ?
C71 C70 C69 119(2) . . ?
C71 C70 H70 120.6 . . ?
C69 C70 H70 120.6 . . ?
C70 C71 C72 120.4(19) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C67 C72 C71 120.5(19) . . ?
C67 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C74 C73 C78 118(2) . . ?
C74 C73 C64 120.6(18) . . ?
C78 C73 C64 121(2) . . ?
C73 C74 C75 121(2) . . ?
C73 C74 C79 119(2) . . ?
C75 C74 C79 120(2) . . ?
C74 C75 C76 121(2) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C77 C76 C75 117(2) . . ?
C77 C76 C80 123(2) . . ?
C75 C76 C80 120(3) . . ?
C78 C77 C76 122(2) . . ?
C78 C77 H77 119.0 . . ?
C76 C77 H77 119.0 . . ?
C77 C78 C73 120(2) . . ?
C77 C78 C81 120(2) . . ?
C73 C78 C81 119(2) . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C76 C80 H80A 109.5 . . ?
C76 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C76 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C84 C83 N82 122.8(17) . . ?
C84 C83 C88 125.1(17) . . ?
N82 C83 C88 111.9(16) . . ?
C83 C84 C85 121.2(19) . . ?
C83 C84 H84 119.4 . . ?
C85 C84 H84 119.4 . . ?
C84 C85 C86 117(2) . . ?
C84 C85 C94 121(2) . . ?
C86 C85 C94 123(2) . . ?
C87 C86 C85 121(2) . . ?
C87 C86 H86 119.3 . . ?
C85 C86 H86 119.3 . . ?
C86 C87 N82 125.7(19) . . ?
C86 C87 H87 117.2 . . ?
N82 C87 H87 117.2 . . ?
C89 C88 C93 122.2(19) . . ?
C89 C88 C83 113.9(16) . . ?
C93 C88 C83 123.8(19) . . ?
C88 C89 C90 116.8(17) . . ?
C88 C89 Ir61 116.5(14) . . ?
C90 C89 Ir61 126.7(14) . . ?
C91 C90 C89 120.2(19) . . ?
C91 C90 H90 119.9 . . ?
C89 C90 H90 119.9 . . ?
C92 C91 C90 119.5(19) . . ?
C92 C91 H91 120.3 . . ?
C90 C91 H91 120.3 . . ?
C91 C92 C93 121.7(18) . . ?
C91 C92 H92 119.2 . . ?
C93 C92 H92 119.2 . . ?
C92 C93 C88 119(2) . . ?
C92 C93 H93 120.3 . . ?
C88 C93 H93 120.3 . . ?
C95 C94 C99 119(3) . . ?
C95 C94 C85 120(3) . . ?
C99 C94 C85 121(3) . . ?
C94 C95 C96 122(3) . . ?
C94 C95 C100 125(3) . . ?
C96 C95 C100 113(3) . . ?
C97 C96 C95 112(3) . . ?
C97 C96 H96 124.2 . . ?
C95 C96 H96 124.2 . . ?
C98 C97 C96 125(3) . . ?
C98 C97 C101 126(4) . . ?
C96 C97 C101 109(3) . . ?
C97 C98 C99 118(4) . . ?
C97 C98 H98 121.2 . . ?
C99 C98 H98 121.2 . . ?
C94 C99 C98 125(4) . . ?
C94 C99 C102 121(3) . . ?
C98 C99 C102 115(3) . . ?
C95 C100 H10A 109.5 . . ?
C95 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C95 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C97 C101 H10D 109.5 . . ?
C97 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C97 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C99 C102 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
N105 C104 N103 115.7(18) . . ?
N105 C104 C112 131.5(19) . . ?
N103 C104 C112 112.9(16) . . ?
C111 C106 C107 124(2) . . ?
C111 C106 N105 106.2(16) . . ?
C107 C106 N105 130(2) . . ?
C106 C107 C108 115(2) . . ?
C106 C107 H107 122.5 . . ?
C108 C107 H107 122.5 . . ?
C109 C108 C107 120(2) . . ?
C109 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C108 C109 C110 125(2) . . ?
C108 C109 H109 117.4 . . ?
C110 C109 H109 117.4 . . ?
C109 C110 C111 115(2) . . ?
C109 C110 H110 122.3 . . ?
C111 C110 H110 122.3 . . ?
C106 C111 C110 120.3(17) . . ?
C106 C111 N103 109.9(18) . . ?
C110 C111 N103 129.6(18) . . ?
N113 C112 N120 112.8(17) . . ?
N113 C112 C104 118.9(17) . . ?
N120 C112 C104 128.1(18) . . ?
N113 C114 C115 131.8(17) . . ?
N113 C114 C119 107.5(16) . . ?
C115 C114 C119 120.6(18) . . ?
C114 C115 C116 116.7(18) . . ?
C114 C115 H115 121.6 . . ?
C116 C115 H115 121.6 . . ?
C117 C116 C115 120.5(19) . . ?
C117 C116 H116 119.8 . . ?
C115 C116 H116 119.8 . . ?
C118 C117 C116 126.0(19) . . ?
C118 C117 H117 117.0 . . ?
C116 C117 H117 117.0 . . ?
C117 C118 C119 114(2) . . ?
C117 C118 H118 122.8 . . ?
C119 C118 H118 122.8 . . ?
N120 C119 C118 133(2) . . ?
N120 C119 C114 105.5(18) . . ?
C118 C119 C114 121.7(19) . . ?

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
C6 N1 C2 C3 4(2) . . . . ?
Ir1 N1 C2 C3 -171.3(14) . . . . ?
C6 N1 C2 C7 178.8(15) . . . . ?
Ir1 N1 C2 C7 3.6(18) . . . . ?
C7 C2 C3 C4 -174(2) . . . . ?
N1 C2 C3 C4 0(3) . . . . ?
C2 C3 C4 C13 174(2) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C13 C4 C5 C6 -176(2) . . . . ?
C2 N1 C6 C5 -6(3) . . . . ?
Ir1 N1 C6 C5 167.8(17) . . . . ?
C4 C5 C6 N1 5(3) . . . . ?
C3 C2 C7 C8 171.5(19) . . . . ?
N1 C2 C7 C8 -3(2) . . . . ?
C3 C2 C7 C12 -14(3) . . . . ?
N1 C2 C7 C12 171.4(16) . . . . ?
C12 C7 C8 C9 8(3) . . . . ?
C2 C7 C8 C9 -178.5(17) . . . . ?
C12 C7 C8 Ir1 -173.2(15) . . . . ?
C2 C7 C8 Ir1 1(2) . . . . ?
C7 C8 C9 C10 -4(3) . . . . ?
Ir1 C8 C9 C10 176.4(15) . . . . ?
C8 C9 C10 C11 -2(3) . . . . ?
C9 C10 C11 C12 5(4) . . . . ?
C8 C7 C12 C11 -4(3) . . . . ?
C2 C7 C12 C11 -178.2(19) . . . . ?
C10 C11 C12 C7 -2(4) . . . . ?
C3 C4 C13 C18 95(3) . . . . ?
C5 C4 C13 C18 -90(3) . . . . ?
C3 C4 C13 C14 -86(3) . . . . ?
C5 C4 C13 C14 89(3) . . . . ?
C4 C13 C14 C15 178(2) . . . . ?
C18 C13 C14 C15 -3(3) . . . . ?
C4 C13 C14 C19 0(3) . . . . ?
C18 C13 C14 C19 179(2) . . . . ?
C13 C14 C15 C16 3(4) . . . . ?
C19 C14 C15 C16 -178(2) . . . . ?
C14 C15 C16 C17 -2(4) . . . . ?
C14 C15 C16 C20 -179(3) . . . . ?
C15 C16 C17 C18 0(4) . . . . ?
C20 C16 C17 C18 177(3) . . . . ?
C16 C17 C18 C13 0(4) . . . . ?
C16 C17 C18 C21 -179(3) . . . . ?
C4 C13 C18 C17 -180(2) . . . . ?
C14 C13 C18 C17 1(3) . . . . ?
C4 C13 C18 C21 -1(4) . . . . ?
C14 C13 C18 C21 180(2) . . . . ?
C27 N22 C23 C28 178.5(18) . . . . ?
Ir1 N22 C23 C28 -1(2) . . . . ?
C27 N22 C23 C24 0(3) . . . . ?
Ir1 N22 C23 C24 -179.9(13) . . . . ?
N22 C23 C24 C25 -1(3) . . . . ?
C28 C23 C24 C25 -180(2) . . . . ?
C23 C24 C25 C26 0(3) . . . . ?
C23 C24 C25 C34 179(2) . . . . ?
C24 C25 C26 C27 3(3) . . . . ?
C34 C25 C26 C27 -176(2) . . . . ?
C23 N22 C27 C26 3(3) . . . . ?
Ir1 N22 C27 C26 -177.3(16) . . . . ?
C25 C26 C27 N22 -4(3) . . . . ?
N22 C23 C28 C29 0(2) . . . . ?
C24 C23 C28 C29 179.0(18) . . . . ?
N22 C23 C28 C33 -178.0(16) . . . . ?
C24 C23 C28 C33 1(3) . . . . ?
C23 C28 C29 C30 -177.5(16) . . . . ?
C33 C28 C29 C30 1(3) . . . . ?
C23 C28 C29 Ir1 1(2) . . . . ?
C33 C28 C29 Ir1 179.1(13) . . . . ?
C28 C29 C30 C31 -2(3) . . . . ?
Ir1 C29 C30 C31 -179.8(15) . . . . ?
C29 C30 C31 C32 3(3) . . . . ?
C30 C31 C32 C33 -3(3) . . . . ?
C31 C32 C33 C28 2(3) . . . . ?
C29 C28 C33 C32 -1(3) . . . . ?
C23 C28 C33 C32 177.4(18) . . . . ?
C24 C25 C34 C39 -71(3) . . . . ?
C26 C25 C34 C39 108(3) . . . . ?
C24 C25 C34 C35 106(3) . . . . ?
C26 C25 C34 C35 -76(3) . . . . ?
C39 C34 C35 C36 0(5) . . . . ?
C25 C34 C35 C36 -176(3) . . . . ?
C39 C34 C35 C40 180(3) . . . . ?
C25 C34 C35 C40 4(5) . . . . ?
C34 C35 C36 C37 1(6) . . . . ?
C40 C35 C36 C37 -178(4) . . . . ?
C35 C36 C37 C38 -1(6) . . . . ?
C35 C36 C37 C41 179(3) . . . . ?
C36 C37 C38 C39 -1(6) . . . . ?
C41 C37 C38 C39 179(3) . . . . ?
C35 C34 C39 C38 -2(5) . . . . ?
C25 C34 C39 C38 174(3) . . . . ?
C35 C34 C39 C42 178(3) . . . . ?
C25 C34 C39 C42 -5(4) . . . . ?
C37 C38 C39 C34 3(5) . . . . ?
C37 C38 C39 C42 -178(3) . . . . ?
C51 N43 C44 N45 0(2) . . . . ?
Ir1 N43 C44 N45 177.2(14) . . . . ?
C51 N43 C44 C52 176.9(18) . . . . ?
Ir1 N43 C44 C52 -6(2) . . . . ?
C46 N45 C44 N43 0(2) . . . . ?
C46 N45 C44 C52 -177(2) . . . . ?
C44 N45 C46 C51 0(2) . . . . ?
C44 N45 C46 C47 -179(2) . . . . ?
C51 C46 C47 C48 2(3) . . . . ?
N45 C46 C47 C48 -179(2) . . . . ?
C46 C47 C48 C49 -1(3) . . . . ?
C47 C48 C49 C50 -2(4) . . . . ?
C48 C49 C50 C51 3(4) . . . . ?
C44 N43 C51 C50 180(2) . . . . ?
Ir1 N43 C51 C50 3(4) . . . . ?
C44 N43 C51 C46 0(2) . . . . ?
Ir1 N43 C51 C46 -176.2(15) . . . . ?
C49 C50 C51 N43 178(2) . . . . ?
C49 C50 C51 C46 -2(4) . . . . ?
N45 C46 C51 N43 0(2) . . . . ?
C47 C46 C51 N43 179(2) . . . . ?
N45 C46 C51 C50 -179.6(19) . . . . ?
C47 C46 C51 C50 -1(3) . . . . ?
C59 N60 C52 N53 -1(2) . . . . ?
C59 N60 C52 C44 -179(2) . . . . ?
C54 N53 C52 N60 0(2) . . . . ?
Ir1 N53 C52 N60 -177.0(14) . . . . ?
C54 N53 C52 C44 178.3(18) . . . . ?
Ir1 N53 C52 C44 1(2) . . . . ?
N43 C44 C52 N60 -179(2) . . . . ?
N45 C44 C52 N60 -2(4) . . . . ?
N43 C44 C52 N53 3(3) . . . . ?
N45 C44 C52 N53 179.9(19) . . . . ?
C52 N53 C54 C55 174(2) . . . . ?
Ir1 N53 C54 C55 -10(4) . . . . ?
C52 N53 C54 C59 0(2) . . . . ?
Ir1 N53 C54 C59 176.3(17) . . . . ?
N53 C54 C55 C56 -176(2) . . . . ?
C59 C54 C55 C56 -3(4) . . . . ?
C54 C55 C56 C57 4(4) . . . . ?
C55 C56 C57 C58 -7(5) . . . . ?
C56 C57 C58 C59 7(4) . . . . ?
C52 N60 C59 C54 1(2) . . . . ?
C52 N60 C59 C58 -178(3) . . . . ?
C55 C54 C59 N60 -175(2) . . . . ?
N53 C54 C59 N60 -1(2) . . . . ?
C55 C54 C59 C58 4(4) . . . . ?
N53 C54 C59 C58 178(2) . . . . ?
C57 C58 C59 N60 173(2) . . . . ?
C57 C58 C59 C54 -5(3) . . . . ?
C66 N61 C62 C63 -5(2) . . . . ?
Ir61 N61 C62 C63 179.2(13) . . . . ?
C66 N61 C62 C67 178.1(15) . . . . ?
Ir61 N61 C62 C67 1.9(17) . . . . ?
N61 C62 C63 C64 1(3) . . . . ?
C67 C62 C63 C64 177.4(18) . . . . ?
C62 C63 C64 C73 179.7(18) . . . . ?
C62 C63 C64 C65 3(3) . . . . ?
C63 C64 C65 C66 -2(3) . . . . ?
C73 C64 C65 C66 -179.1(18) . . . . ?
C62 N61 C66 C65 5(3) . . . . ?
Ir61 N61 C66 C65 -179.0(14) . . . . ?
C64 C65 C66 N61 -2(3) . . . . ?
C63 C62 C67 C72 5(3) . . . . ?
N61 C62 C67 C72 -177.9(16) . . . . ?
C63 C62 C67 C68 -176.1(17) . . . . ?
N61 C62 C67 C68 1(2) . . . . ?
C72 C67 C68 C69 1(3) . . . . ?
C62 C67 C68 C69 -178.1(16) . . . . ?
C72 C67 C68 Ir61 175.5(13) . . . . ?
C62 C67 C68 Ir61 -3(2) . . . . ?
C67 C68 C69 C70 -1(3) . . . . ?
Ir61 C68 C69 C70 -174.8(13) . . . . ?
C68 C69 C70 C71 1(3) . . . . ?
C69 C70 C71 C72 -2(3) . . . . ?
C68 C67 C72 C71 -1(3) . . . . ?
C62 C67 C72 C71 177.6(16) . . . . ?
C70 C71 C72 C67 2(3) . . . . ?
C63 C64 C73 C74 85(3) . . . . ?
C65 C64 C73 C74 -98(3) . . . . ?
C63 C64 C73 C78 -95(3) . . . . ?
C65 C64 C73 C78 82(3) . . . . ?
C78 C73 C74 C75 1(4) . . . . ?
C64 C73 C74 C75 -179(2) . . . . ?
C78 C73 C74 C79 -177(2) . . . . ?
C64 C73 C74 C79 3(4) . . . . ?
C73 C74 C75 C76 3(4) . . . . ?
C79 C74 C75 C76 180(3) . . . . ?
C74 C75 C76 C77 -4(4) . . . . ?
C74 C75 C76 C80 -179(3) . . . . ?
C75 C76 C77 C78 1(4) . . . . ?
C80 C76 C77 C78 176(3) . . . . ?
C76 C77 C78 C73 2(4) . . . . ?
C76 C77 C78 C81 176(3) . . . . ?
C74 C73 C78 C77 -3(4) . . . . ?
C64 C73 C78 C77 177(2) . . . . ?
C74 C73 C78 C81 -177(2) . . . . ?
C64 C73 C78 C81 3(4) . . . . ?
C87 N82 C83 C84 -9(3) . . . . ?
Ir61 N82 C83 C84 173.4(16) . . . . ?
C87 N82 C83 C88 175.5(15) . . . . ?
Ir61 N82 C83 C88 -1.9(19) . . . . ?
N82 C83 C84 C85 5(3) . . . . ?
C88 C83 C84 C85 179.4(19) . . . . ?
C83 C84 C85 C86 -1(3) . . . . ?
C83 C84 C85 C94 -178(2) . . . . ?
C84 C85 C86 C87 2(3) . . . . ?
C94 C85 C86 C87 179(2) . . . . ?
C85 C86 C87 N82 -8(4) . . . . ?
C83 N82 C87 C86 11(3) . . . . ?
Ir61 N82 C87 C86 -172.5(17) . . . . ?
C84 C83 C88 C89 -174.7(19) . . . . ?
N82 C83 C88 C89 0(2) . . . . ?
C84 C83 C88 C93 1(3) . . . . ?
N82 C83 C88 C93 175.6(16) . . . . ?
C93 C88 C89 C90 6(3) . . . . ?
C83 C88 C89 C90 -179.0(16) . . . . ?
C93 C88 C89 Ir61 -174.1(14) . . . . ?
C83 C88 C89 Ir61 1(2) . . . . ?
C88 C89 C90 C91 -4(3) . . . . ?
Ir61 C89 C90 C91 175.4(14) . . . . ?
C89 C90 C91 C92 2(3) . . . . ?
C90 C91 C92 C93 0(3) . . . . ?
C91 C92 C93 C88 1(3) . . . . ?
C89 C88 C93 C92 -4(3) . . . . ?
C83 C88 C93 C92 -179.0(17) . . . . ?
C84 C85 C94 C95 -109(3) . . . . ?
C86 C85 C94 C95 74(3) . . . . ?
C84 C85 C94 C99 72(3) . . . . ?
C86 C85 C94 C99 -105(3) . . . . ?
C99 C94 C95 C96 -6(4) . . . . ?
C85 C94 C95 C96 175(2) . . . . ?
C99 C94 C95 C100 -180(3) . . . . ?
C85 C94 C95 C100 1(4) . . . . ?
C94 C95 C96 C97 4(4) . . . . ?
C100 C95 C96 C97 179(2) . . . . ?
C95 C96 C97 C98 -1(4) . . . . ?
C95 C96 C97 C101 172(2) . . . . ?
C96 C97 C98 C99 -1(5) . . . . ?
C101 C97 C98 C99 -172(3) . . . . ?
C95 C94 C99 C98 4(5) . . . . ?
C85 C94 C99 C98 -176(3) . . . . ?
C95 C94 C99 C102 -173(3) . . . . ?
C85 C94 C99 C102 6(4) . . . . ?
C97 C98 C99 C94 -1(6) . . . . ?
C97 C98 C99 C102 176(3) . . . . ?
C106 N105 C104 N103 0(3) . . . . ?
C106 N105 C104 C112 -178(2) . . . . ?
C111 N103 C104 N105 1(2) . . . . ?
Ir61 N103 C104 N105 -177.3(14) . . . . ?
C111 N103 C104 C112 179.5(17) . . . . ?
Ir61 N103 C104 C112 2(2) . . . . ?
C104 N105 C106 C111 -1(2) . . . . ?
C104 N105 C106 C107 -179(2) . . . . ?
C111 C106 C107 C108 2(4) . . . . ?
N105 C106 C107 C108 179(2) . . . . ?
C106 C107 C108 C109 1(4) . . . . ?
C107 C108 C109 C110 -2(4) . . . . ?
C108 C109 C110 C111 0(4) . . . . ?
C107 C106 C111 C110 -4(4) . . . . ?
N105 C106 C111 C110 178(2) . . . . ?
C107 C106 C111 N103 179(2) . . . . ?
N105 C106 C111 N103 1(2) . . . . ?
C109 C110 C111 C106 3(3) . . . . ?
C109 C110 C111 N103 179(2) . . . . ?
C104 N103 C111 C106 -1(2) . . . . ?
Ir61 N103 C111 C106 175.9(15) . . . . ?
C104 N103 C111 C110 -178(2) . . . . ?
Ir61 N103 C111 C110 0(4) . . . . ?
C114 N113 C112 N120 3(2) . . . . ?
Ir61 N113 C112 N120 -175.8(13) . . . . ?
C114 N113 C112 C104 178.2(18) . . . . ?
Ir61 N113 C112 C104 -1(2) . . . . ?
C119 N120 C112 N113 -4(2) . . . . ?
C119 N120 C112 C104 -179(2) . . . . ?
N105 C104 C112 N113 178(2) . . . . ?
N103 C104 C112 N113 0(3) . . . . ?
N105 C104 C112 N120 -8(4) . . . . ?
N103 C104 C112 N120 173.6(19) . . . . ?
C112 N113 C114 C115 -178(2) . . . . ?
Ir61 N113 C114 C115 0(4) . . . . ?
C112 N113 C114 C119 -1(2) . . . . ?
Ir61 N113 C114 C119 177.9(15) . . . . ?
N113 C114 C115 C116 176(2) . . . . ?
C119 C114 C115 C116 -1(3) . . . . ?
C114 C115 C116 C117 1(3) . . . . ?
C115 C116 C117 C118 2(4) . . . . ?
C116 C117 C118 C119 -4(4) . . . . ?
C112 N120 C119 C118 -180(2) . . . . ?
C112 N120 C119 C114 4(2) . . . . ?
C117 C118 C119 N120 -173(2) . . . . ?
C117 C118 C119 C114 3(3) . . . . ?
N113 C114 C119 N120 -2(2) . . . . ?
C115 C114 C119 N120 176.1(19) . . . . ?
N113 C114 C119 C118 -179(2) . . . . ?
C115 C114 C119 C118 -1(3) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N45 H45 F65 . . 1_655 2.96(3) 0.980 2.013 162.2 no
N45 H45 F64A . . 1_655 3.00(4) 0.980 2.127 147.1 no
N60 H60 F62 . . 1_655 2.91(3) 0.980 2.039 146.7 no
N60 H60 F64 . . 1_655 2.96(4) 0.980 2.157 137.6 no
N105 H105 F5 . . 3_665 2.84(2) 0.980 1.875 168.3 no
N120 H120 F4 . . 3_665 2.81(2) 0.980 1.891 154.9 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/hexane'
_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_6
_database_code_depnum_ccdc_archive 'CCDC 1892246'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-03-06 downloaded from the CCDC.
;
_audit_creation_date             2019-01-21
_audit_creation_method           'by CrystalStructure 4.3'

# start Validation Reply Form
_vrf_PLAT601_6                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 265 Ang3
RESPONSE: Likely occupied by highly disordered solvent molecules. Nothing
 chemically sensible could be modelled.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C68 H56 Cl4 F6 Ir N4 P'
_chemical_formula_moiety         'C66 H52 Ir N4, F6 P, 2(C H2 Cl2)'
_chemical_formula_weight         1408.21
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.06730(10)
_cell_length_b                   15.4210(7)
_cell_length_c                   16.2666(9)
_cell_angle_alpha                82.424(8)
_cell_angle_beta                 69.360(7)
_cell_angle_gamma                63.442(6)
_cell_volume                     3162.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10277
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      25.60
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1412.00
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  0.789

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            76370
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_theta_max         25.428
_diffrn_reflns_theta_min         1.788
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11594
_reflns_number_gt                10435
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1231
_refine_ls_number_restraints     30
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11594
_refine_ls_number_parameters     782
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0756P)²+5.4896P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.83
_refine_diff_density_min         -1.66
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.19002(2) 0.27056(2) 0.23134(2) 0.02758(8) Uani 1 1 d . . . . .
Cl71 Cl 0.4686(5) 0.2953(6) 0.4327(4) 0.244(4) Uani 1 1 d . . . . .
Cl72 Cl 0.6132(4) 0.3371(3) 0.2843(2) 0.1433(14) Uani 1 1 d . . . . .
Cl81 Cl 0.752(2) 0.0175(17) 0.3774(11) 0.255(9) Uani 0.523(18) 1 d D U P A 1
Cl82 Cl 0.9378(7) 0.0482(19) 0.2926(12) 0.255(9) Uani 0.523(18) 1 d D U P A 1
Cl8A Cl 0.8410(17) -0.0258(6) 0.3561(7) 0.162(7) Uani 0.477(18) 1 d D U P A 2
Cl8B Cl 0.9278(5) 0.0991(6) 0.2687(5) 0.090(3) Uani 0.477(18) 1 d D U P A 2
P1 P 0.75166(17) 0.28681(14) 0.52515(14) 0.0621(5) Uani 1 1 d . . . . .
F1 F 0.6588(5) 0.3883(4) 0.5573(5) 0.124(2) Uani 1 1 d . . . . .
F2 F 0.6811(6) 0.2364(5) 0.5769(6) 0.152(3) Uani 1 1 d . . . . .
F3 F 0.7882(6) 0.2774(5) 0.6055(4) 0.119(2) Uani 1 1 d . . . . .
F4 F 0.8463(5) 0.1835(4) 0.4911(3) 0.0976(17) Uani 1 1 d . . . . .
F5 F 0.8249(5) 0.3370(5) 0.4726(4) 0.112(2) Uani 1 1 d . . . . .
F6 F 0.7241(6) 0.2920(5) 0.4382(5) 0.117(2) Uani 1 1 d . . . . .
N1 N 0.0348(3) 0.3517(3) 0.2470(3) 0.0305(9) Uani 1 1 d . . . . .
N26 N 0.3500(3) 0.2022(3) 0.1988(3) 0.0301(9) Uani 1 1 d . . . . .
N51 N 0.1518(3) 0.2767(3) 0.3750(3) 0.0334(9) Uani 1 1 d . . . . .
N62 N 0.1707(3) 0.1359(3) 0.2777(3) 0.0325(9) Uani 1 1 d . . . . .
C2 C 0.0071(4) 0.4464(4) 0.2225(3) 0.0311(11) Uani 1 1 d . . . . .
C3 C -0.0879(4) 0.4976(4) 0.2065(3) 0.0329(11) Uani 1 1 d . . . . .
H3 H -0.104512 0.561132 0.184524 0.039 Uiso 1 1 calc R U . . .
C4 C -0.1589(4) 0.4585(4) 0.2216(3) 0.0363(12) Uani 1 1 d . . . . .
C5 C -0.1315(4) 0.3647(4) 0.2537(4) 0.0401(13) Uani 1 1 d . . . . .
H5 H -0.179054 0.335932 0.267695 0.048 Uiso 1 1 calc R U . . .
C6 C -0.0355(4) 0.3149(4) 0.2646(3) 0.0366(12) Uani 1 1 d . . . . .
H6 H -0.017447 0.250914 0.285723 0.044 Uiso 1 1 calc R U . . .
C7 C 0.0897(4) 0.4777(4) 0.2066(3) 0.0311(11) Uani 1 1 d . . . . .
C8 C 0.1879(4) 0.4021(4) 0.2000(3) 0.0304(11) Uani 1 1 d . . . . .
C9 C 0.2768(4) 0.4240(4) 0.1701(3) 0.0364(12) Uani 1 1 d . . . . .
H9 H 0.345177 0.372556 0.160216 0.044 Uiso 1 1 calc R U . . .
C10 C 0.2658(5) 0.5160(4) 0.1557(4) 0.0408(13) Uani 1 1 d . . . . .
H10 H 0.326717 0.527727 0.134333 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1656(5) 0.5950(4) 0.1716(4) 0.0375(12) Uani 1 1 d . . . . .
C12 C 0.1548(6) 0.6911(4) 0.1641(5) 0.0521(16) Uani 1 1 d . . . . .
H12 H 0.215892 0.702481 0.145033 0.063 Uiso 1 1 calc R U . . .
C13 C 0.0575(6) 0.7683(5) 0.1840(5) 0.0578(17) Uani 1 1 d . . . . .
H13 H 0.051322 0.832732 0.177138 0.069 Uiso 1 1 calc R U . . .
C14 C -0.0318(5) 0.7520(4) 0.2142(4) 0.0482(15) Uani 1 1 d . . . . .
H14 H -0.099198 0.805589 0.230448 0.058 Uiso 1 1 calc R U . . .
C15 C -0.0243(5) 0.6604(4) 0.2210(4) 0.0393(12) Uani 1 1 d . . . . .
H15 H -0.086922 0.651446 0.241417 0.047 Uiso 1 1 calc R U . . .
C16 C 0.0746(4) 0.5773(4) 0.1984(3) 0.0342(11) Uani 1 1 d . . . . .
C17 C -0.2584(4) 0.5130(4) 0.2011(4) 0.0387(12) Uani 1 1 d . . . . .
C18 C -0.2570(5) 0.5195(4) 0.1145(4) 0.0374(12) Uani 1 1 d . . . . .
C19 C -0.3512(5) 0.5693(4) 0.0975(4) 0.0474(14) Uani 1 1 d . . . . .
H19 H -0.350483 0.573880 0.038457 0.057 Uiso 1 1 calc R U . . .
C20 C -0.4460(5) 0.6122(5) 0.1644(5) 0.0522(16) Uani 1 1 d . . . . .
C21 C -0.4450(5) 0.6069(5) 0.2498(5) 0.0567(17) Uani 1 1 d . . . . .
H21 H -0.509443 0.637298 0.296177 0.068 Uiso 1 1 calc R U . . .
C22 C -0.3520(5) 0.5584(5) 0.2694(4) 0.0484(15) Uani 1 1 d . . . . .
C23 C -0.1547(5) 0.4728(5) 0.0391(4) 0.0485(15) Uani 1 1 d . . . . .
H23A H -0.122207 0.402594 0.046880 0.058 Uiso 1 1 calc R U . . .
H23B H -0.106740 0.499912 0.038395 0.058 Uiso 1 1 calc R U . . .
H23C H -0.169075 0.485604 -0.016607 0.058 Uiso 1 1 calc R U . . .
C24 C -0.5484(6) 0.6652(7) 0.1467(7) 0.078(2) Uani 1 1 d . . . . .
H24A H -0.600917 0.645659 0.188643 0.093 Uiso 1 1 calc R U . . .
H24B H -0.538317 0.649161 0.086715 0.093 Uiso 1 1 calc R U . . .
H24C H -0.572810 0.735214 0.153053 0.093 Uiso 1 1 calc R U . . .
C25 C -0.3557(6) 0.5550(7) 0.3637(5) 0.077(3) Uani 1 1 d . . . . .
H25A H -0.297163 0.565364 0.366363 0.093 Uiso 1 1 calc R U . . .
H25B H -0.349995 0.491583 0.387212 0.093 Uiso 1 1 calc R U . . .
H25C H -0.422430 0.606015 0.398716 0.093 Uiso 1 1 calc R U . . .
C27 C 0.4049(4) 0.1904(3) 0.1112(3) 0.0293(10) Uani 1 1 d . . . . .
C28 C 0.5096(4) 0.1756(4) 0.0835(3) 0.0335(11) Uani 1 1 d . . . . .
H28 H 0.547238 0.171065 0.022259 0.040 Uiso 1 1 calc R U . . .
C29 C 0.5603(4) 0.1674(4) 0.1425(4) 0.0348(11) Uani 1 1 d . . . . .
C30 C 0.5037(4) 0.1690(4) 0.2322(4) 0.0389(12) Uani 1 1 d . . . . .
H30 H 0.536319 0.158176 0.275368 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3992(4) 0.1867(4) 0.2563(4) 0.0384(12) Uani 1 1 d . . . . .
H31 H 0.360902 0.187793 0.317013 0.046 Uiso 1 1 calc R U . . .
C32 C 0.3400(4) 0.2104(4) 0.0560(3) 0.0302(10) Uani 1 1 d . . . . .
C33 C 0.2319(4) 0.2584(3) 0.1002(3) 0.0311(11) Uani 1 1 d . . . . .
C34 C 0.1634(4) 0.2911(4) 0.0494(3) 0.0344(11) Uani 1 1 d . . . . .
H34 H 0.089805 0.325226 0.078010 0.041 Uiso 1 1 calc R U . . .
C35 C 0.2005(4) 0.2747(4) -0.0385(4) 0.0362(12) Uani 1 1 d . . . . .
H35 H 0.152785 0.301520 -0.070604 0.043 Uiso 1 1 calc R U . . .
C36 C 0.3081(5) 0.2190(4) -0.0839(4) 0.0364(12) Uani 1 1 d . . . . .
C37 C 0.3464(5) 0.1972(5) -0.1747(4) 0.0484(15) Uani 1 1 d . . . . .
H37 H 0.299521 0.225775 -0.207447 0.058 Uiso 1 1 calc R U . . .
C38 C 0.4477(6) 0.1370(6) -0.2165(4) 0.0597(18) Uani 1 1 d . . . . .
H38 H 0.472098 0.124695 -0.278117 0.072 Uiso 1 1 calc R U . . .
C39 C 0.5164(5) 0.0927(6) -0.1678(4) 0.0618(19) Uani 1 1 d . . . . .
H39 H 0.586525 0.047008 -0.196147 0.074 Uiso 1 1 calc R U . . .
C40 C 0.4841(4) 0.1142(5) -0.0800(4) 0.0446(14) Uani 1 1 d . . . . .
H40 H 0.532331 0.083437 -0.048596 0.054 Uiso 1 1 calc R U . . .
C41 C 0.3799(4) 0.1817(4) -0.0351(3) 0.0355(11) Uani 1 1 d . . . . .
C42 C 0.6672(4) 0.1642(4) 0.1141(4) 0.0380(12) Uani 1 1 d . . . . .
C43 C 0.7532(5) 0.0783(4) 0.1198(4) 0.0443(13) Uani 1 1 d . . . . .
C44 C 0.8513(5) 0.0788(5) 0.0957(5) 0.0516(16) Uani 1 1 d . . . . .
H44 H 0.910156 0.020339 0.098226 0.062 Uiso 1 1 calc R U . . .
C45 C 0.8658(5) 0.1613(6) 0.0683(5) 0.0559(17) Uani 1 1 d . . . . .
C46 C 0.7793(5) 0.2459(5) 0.0630(5) 0.0530(16) Uani 1 1 d . . . . .
H46 H 0.788252 0.303232 0.043525 0.064 Uiso 1 1 calc R U . . .
C47 C 0.6799(5) 0.2486(5) 0.0857(4) 0.0462(14) Uani 1 1 d . . . . .
C48 C 0.7410(5) -0.0127(5) 0.1513(5) 0.0534(16) Uani 1 1 d . . . . .
H48A H 0.691061 -0.017759 0.128790 0.064 Uiso 1 1 calc R U . . .
H48B H 0.714720 -0.011133 0.215679 0.064 Uiso 1 1 calc R U . . .
H48C H 0.809330 -0.068936 0.129960 0.064 Uiso 1 1 calc R U . . .
C49 C 0.9725(6) 0.1611(7) 0.0448(7) 0.081(3) Uani 1 1 d . . . . .
H49A H 0.971616 0.198211 0.089816 0.098 Uiso 1 1 calc R U . . .
H49B H 0.988800 0.190788 -0.012325 0.098 Uiso 1 1 calc R U . . .
H49C H 1.026229 0.094183 0.041646 0.098 Uiso 1 1 calc R U . . .
C50 C 0.5884(6) 0.3436(5) 0.0813(6) 0.0617(18) Uani 1 1 d . . . . .
H50A H 0.531872 0.358518 0.138203 0.074 Uiso 1 1 calc R U . . .
H50B H 0.562468 0.338226 0.035624 0.074 Uiso 1 1 calc R U . . .
H50C H 0.611535 0.395493 0.067188 0.074 Uiso 1 1 calc R U . . .
C52 C 0.1117(5) 0.2152(4) 0.4166(4) 0.0406(13) Uani 1 1 d . . . . .
C53 C 0.0494(5) 0.2284(5) 0.5072(4) 0.0495(15) Uani 1 1 d . . . . .
H53 H 0.018007 0.185905 0.534167 0.059 Uiso 1 1 calc R U . . .
C54 C 0.0354(5) 0.3022(5) 0.5545(4) 0.0516(16) Uani 1 1 d . . . . .
H54 H -0.009060 0.313767 0.614119 0.062 Uiso 1 1 calc R U . . .
C55 C 0.0857(5) 0.3604(4) 0.5158(4) 0.0475(15) Uani 1 1 d . . . . .
C56 C 0.0803(6) 0.4337(5) 0.5641(4) 0.0574(18) Uani 1 1 d . . . . .
H56 H 0.038607 0.445306 0.624494 0.069 Uiso 1 1 calc R U . . .
C57 C 0.1342(6) 0.4875(5) 0.5251(5) 0.0599(19) Uani 1 1 d . . . . .
H57 H 0.130013 0.536531 0.558109 0.072 Uiso 1 1 calc R U . . .
C58 C 0.1957(6) 0.4704(5) 0.4364(4) 0.0533(16) Uani 1 1 d . . . . .
H58 H 0.234827 0.506875 0.409916 0.064 Uiso 1 1 calc R U . . .
C59 C 0.2006(5) 0.4022(4) 0.3871(4) 0.0418(13) Uani 1 1 d . . . . .
H59 H 0.242074 0.392620 0.326601 0.050 Uiso 1 1 calc R U . . .
C60 C 0.1454(4) 0.3464(4) 0.4247(3) 0.0383(12) Uani 1 1 d . . . . .
C61 C 0.1351(5) 0.1318(4) 0.3652(4) 0.0395(12) Uani 1 1 d . . . . .
C63 C 0.1910(4) 0.0581(4) 0.2286(4) 0.0338(11) Uani 1 1 d . . . . .
C64 C 0.2175(5) 0.0604(4) 0.1377(4) 0.0439(14) Uani 1 1 d . . . . .
H64 H 0.223219 0.116230 0.108608 0.053 Uiso 1 1 calc R U . . .
C65 C 0.2357(5) -0.0148(4) 0.0890(4) 0.0499(15) Uani 1 1 d . . . . .
H65 H 0.253808 -0.010862 0.026946 0.060 Uiso 1 1 calc R U . . .
C66 C 0.2279(5) -0.0975(4) 0.1299(5) 0.0482(15) Uani 1 1 d . . . . .
H66 H 0.239990 -0.149536 0.095693 0.058 Uiso 1 1 calc R U . . .
C67 C 0.2036(6) -0.1041(4) 0.2167(5) 0.0572(17) Uani 1 1 d . . . . .
H67 H 0.200703 -0.161636 0.243814 0.069 Uiso 1 1 calc R U . . .
C68 C 0.1821(5) -0.0260(4) 0.2693(4) 0.0478(15) Uani 1 1 d . . . . .
C69 C 0.1494(7) -0.0276(5) 0.3617(5) 0.067(2) Uani 1 1 d . . . . .
H69 H 0.144740 -0.083776 0.390708 0.081 Uiso 1 1 calc R U . . .
C70 C 0.1252(7) 0.0489(5) 0.4083(4) 0.0606(19) Uani 1 1 d . . . . .
H70 H 0.101151 0.048237 0.470706 0.073 Uiso 1 1 calc R U . . .
C71 C 0.5198(10) 0.3777(9) 0.3908(10) 0.132(5) Uani 1 1 d . . . . .
H71A H 0.554010 0.384711 0.429850 0.158 Uiso 1 1 calc R U . . .
H71B H 0.462666 0.441853 0.387358 0.158 Uiso 1 1 calc R U . . .
C81 C 0.8054(6) 0.0987(6) 0.3335(8) 0.123(4) Uani 1 1 d D . . . .
H81A H 0.777372 0.133377 0.286015 0.147 Uiso 0.523(18) 1 calc R U P A 1
H81B H 0.781756 0.147491 0.379828 0.147 Uiso 0.523(18) 1 calc R U P A 1
H81C H 0.773893 0.138411 0.388327 0.147 Uiso 0.477(18) 1 calc R U P A 2
H81D H 0.755202 0.123340 0.300508 0.147 Uiso 0.477(18) 1 calc R U P A 2


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C33 2.009(5) . ?
Ir1 C8 2.015(5) . ?
Ir1 N1 2.037(4) . ?
Ir1 N26 2.044(4) . ?
Ir1 N51 2.206(4) . ?
Ir1 N62 2.222(4) . ?
Cl71 C71 1.719(16) . ?
Cl72 C71 1.775(14) . ?
Cl81 C81 1.728(9) . ?
Cl82 C81 1.686(9) . ?
Cl8A C81 1.774(8) . ?
Cl8B C81 1.775(8) . ?
P1 F2 1.542(6) . ?
P1 F3 1.555(6) . ?
P1 F1 1.556(6) . ?
P1 F5 1.573(6) . ?
P1 F4 1.588(5) . ?
P1 F6 1.592(6) . ?
N1 C6 1.343(7) . ?
N1 C2 1.374(6) . ?
N26 C31 1.324(7) . ?
N26 C27 1.361(6) . ?
N51 C52 1.334(7) . ?
N51 C60 1.377(7) . ?
N62 C61 1.336(7) . ?
N62 C63 1.387(7) . ?
C2 C3 1.392(7) . ?
C2 C7 1.458(7) . ?
C3 C4 1.385(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(8) . ?
C4 C17 1.489(8) . ?
C5 C6 1.366(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.393(7) . ?
C7 C16 1.443(7) . ?
C8 C9 1.429(8) . ?
C9 C10 1.351(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.412(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.410(8) . ?
C11 C16 1.423(8) . ?
C12 C13 1.371(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.359(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.424(8) . ?
C15 H15 0.9500 . ?
C17 C22 1.390(8) . ?
C17 C18 1.392(8) . ?
C18 C19 1.388(8) . ?
C18 C23 1.518(8) . ?
C19 C20 1.383(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(10) . ?
C20 C24 1.502(9) . ?
C21 C22 1.392(9) . ?
C21 H21 0.9500 . ?
C22 C25 1.511(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.395(7) . ?
C27 C32 1.460(7) . ?
C28 C29 1.387(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.403(8) . ?
C29 C42 1.489(8) . ?
C30 C31 1.385(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.397(7) . ?
C32 C41 1.436(7) . ?
C33 C34 1.425(7) . ?
C34 C35 1.351(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.411(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.409(8) . ?
C36 C41 1.435(8) . ?
C37 C38 1.350(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.404(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.418(8) . ?
C40 H40 0.9500 . ?
C42 C47 1.395(8) . ?
C42 C43 1.399(8) . ?
C43 C44 1.392(9) . ?
C43 C48 1.498(9) . ?
C44 C45 1.376(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(10) . ?
C45 C49 1.515(9) . ?
C46 C47 1.393(9) . ?
C46 H46 0.9500 . ?
C47 C50 1.513(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 C53 1.424(8) . ?
C52 C61 1.466(8) . ?
C53 C54 1.352(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.417(9) . ?
C55 C60 1.422(8) . ?
C56 C57 1.361(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.396(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.367(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.396(8) . ?
C59 H59 0.9500 . ?
C61 C70 1.416(8) . ?
C63 C64 1.389(8) . ?
C63 C68 1.416(8) . ?
C64 C65 1.361(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.393(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.330(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.419(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.406(10) . ?
C69 C70 1.326(10) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 H81C 0.9900 . ?
C81 H81D 0.9900 . ?

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
C33 Ir1 C8 81.27(19) . . ?
C33 Ir1 N1 93.47(19) . . ?
C8 Ir1 N1 79.57(19) . . ?
C33 Ir1 N26 79.77(19) . . ?
C8 Ir1 N26 93.38(19) . . ?
N1 Ir1 N26 170.96(16) . . ?
C33 Ir1 N51 176.89(17) . . ?
C8 Ir1 N51 100.46(18) . . ?
N1 Ir1 N51 89.39(16) . . ?
N26 Ir1 N51 97.51(17) . . ?
C33 Ir1 N62 103.12(18) . . ?
C8 Ir1 N62 172.41(18) . . ?
N1 Ir1 N62 93.89(16) . . ?
N26 Ir1 N62 93.49(16) . . ?
N51 Ir1 N62 75.44(16) . . ?
F2 P1 F3 89.4(5) . . ?
F2 P1 F1 90.9(4) . . ?
F3 P1 F1 92.8(4) . . ?
F2 P1 F5 179.2(5) . . ?
F3 P1 F5 90.2(4) . . ?
F1 P1 F5 89.8(4) . . ?
F2 P1 F4 89.3(4) . . ?
F3 P1 F4 87.8(3) . . ?
F1 P1 F4 179.3(4) . . ?
F5 P1 F4 90.0(4) . . ?
F2 P1 F6 93.4(5) . . ?
F3 P1 F6 175.3(4) . . ?
F1 P1 F6 91.0(4) . . ?
F5 P1 F6 87.0(4) . . ?
F4 P1 F6 88.4(3) . . ?
C6 N1 C2 119.0(4) . . ?
C6 N1 Ir1 124.2(3) . . ?
C2 N1 Ir1 115.7(3) . . ?
C31 N26 C27 120.0(5) . . ?
C31 N26 Ir1 123.1(4) . . ?
C27 N26 Ir1 115.6(3) . . ?
C52 N51 C60 118.1(5) . . ?
C52 N51 Ir1 112.7(4) . . ?
C60 N51 Ir1 127.8(3) . . ?
C61 N62 C63 117.6(4) . . ?
C61 N62 Ir1 113.5(4) . . ?
C63 N62 Ir1 128.9(3) . . ?
N1 C2 C3 118.7(5) . . ?
N1 C2 C7 113.6(4) . . ?
C3 C2 C7 127.3(5) . . ?
C4 C3 C2 122.0(5) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 117.4(5) . . ?
C3 C4 C17 121.2(5) . . ?
C5 C4 C17 121.4(5) . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N1 C6 C5 123.5(5) . . ?
N1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C8 C7 C16 121.2(5) . . ?
C8 C7 C2 114.1(4) . . ?
C16 C7 C2 124.8(5) . . ?
C7 C8 C9 117.9(5) . . ?
C7 C8 Ir1 115.6(4) . . ?
C9 C8 Ir1 126.4(4) . . ?
C10 C9 C8 121.6(5) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 121.3(5) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 C16 119.9(5) . . ?
C10 C11 C16 119.6(5) . . ?
C13 C12 C11 121.0(6) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.6(6) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.9(6) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 122.0(6) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C11 C16 C15 116.5(5) . . ?
C11 C16 C7 117.7(5) . . ?
C15 C16 C7 125.6(5) . . ?
C22 C17 C18 120.7(5) . . ?
C22 C17 C4 119.1(5) . . ?
C18 C17 C4 120.2(5) . . ?
C19 C18 C17 119.0(6) . . ?
C19 C18 C23 119.9(5) . . ?
C17 C18 C23 121.2(5) . . ?
C20 C19 C18 121.6(6) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 118.3(6) . . ?
C19 C20 C24 121.9(7) . . ?
C21 C20 C24 119.8(7) . . ?
C20 C21 C22 121.8(6) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C17 C22 C21 118.6(6) . . ?
C17 C22 C25 121.9(6) . . ?
C21 C22 C25 119.5(6) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N26 C27 C28 118.5(5) . . ?
N26 C27 C32 113.7(4) . . ?
C28 C27 C32 127.0(5) . . ?
C29 C28 C27 122.0(5) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 117.0(5) . . ?
C28 C29 C42 122.4(5) . . ?
C30 C29 C42 120.4(5) . . ?
C31 C30 C29 118.5(5) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
N26 C31 C30 123.1(5) . . ?
N26 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
C33 C32 C41 121.0(5) . . ?
C33 C32 C27 114.2(4) . . ?
C41 C32 C27 124.7(5) . . ?
C32 C33 C34 117.9(5) . . ?
C32 C33 Ir1 115.2(4) . . ?
C34 C33 Ir1 126.9(4) . . ?
C35 C34 C33 121.6(5) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 121.8(5) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C37 C36 C35 122.1(5) . . ?
C37 C36 C41 119.3(5) . . ?
C35 C36 C41 118.6(5) . . ?
C38 C37 C36 122.0(6) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C39 119.0(6) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C40 C39 C38 121.2(6) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 121.1(6) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C36 116.8(5) . . ?
C40 C41 C32 125.0(5) . . ?
C36 C41 C32 118.1(5) . . ?
C47 C42 C43 120.3(5) . . ?
C47 C42 C29 119.4(5) . . ?
C43 C42 C29 120.3(5) . . ?
C44 C43 C42 118.7(6) . . ?
C44 C43 C48 120.1(6) . . ?
C42 C43 C48 121.2(5) . . ?
C45 C44 C43 122.1(6) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C45 C46 118.3(6) . . ?
C44 C45 C49 121.4(7) . . ?
C46 C45 C49 120.4(7) . . ?
C45 C46 C47 121.6(6) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C46 C47 C42 119.0(6) . . ?
C46 C47 C50 119.0(6) . . ?
C42 C47 C50 122.0(6) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N51 C52 C53 122.1(6) . . ?
N51 C52 C61 117.2(5) . . ?
C53 C52 C61 120.7(5) . . ?
C54 C53 C52 119.4(6) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 119.8(5) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 122.0(6) . . ?
C54 C55 C60 119.1(6) . . ?
C56 C55 C60 118.8(6) . . ?
C57 C56 C55 120.8(6) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C58 119.7(6) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C59 C58 C57 121.2(6) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C58 C59 C60 120.7(6) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
N51 C60 C59 120.5(5) . . ?
N51 C60 C55 120.8(5) . . ?
C59 C60 C55 118.7(5) . . ?
N62 C61 C70 122.6(5) . . ?
N62 C61 C52 117.2(5) . . ?
C70 C61 C52 120.1(5) . . ?
N62 C63 C64 121.6(5) . . ?
N62 C63 C68 121.3(5) . . ?
C64 C63 C68 117.1(5) . . ?
C65 C64 C63 122.1(6) . . ?
C65 C64 H64 119.0 . . ?
C63 C64 H64 119.0 . . ?
C64 C65 C66 120.2(6) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C67 C66 C65 120.3(6) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C66 C67 C68 120.7(6) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 H67 119.6 . . ?
C69 C68 C63 118.0(6) . . ?
C69 C68 C67 122.4(6) . . ?
C63 C68 C67 119.6(6) . . ?
C70 C69 C68 120.3(6) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C61 120.0(6) . . ?
C69 C70 H70 120.0 . . ?
C61 C70 H70 120.0 . . ?
Cl71 C71 Cl72 109.4(6) . . ?
Cl71 C71 H71A 109.8 . . ?
Cl72 C71 H71A 109.8 . . ?
Cl71 C71 H71B 109.8 . . ?
Cl72 C71 H71B 109.8 . . ?
H71A C71 H71B 108.2 . . ?
Cl82 C81 Cl81 114.6(10) . . ?
Cl8A C81 Cl8B 102.6(7) . . ?
Cl82 C81 H81A 108.6 . . ?
Cl81 C81 H81A 108.6 . . ?
Cl82 C81 H81B 108.6 . . ?
Cl81 C81 H81B 108.6 . . ?
H81A C81 H81B 107.6 . . ?
Cl8A C81 H81C 111.3 . . ?
Cl8B C81 H81C 111.3 . . ?
Cl8A C81 H81D 111.3 . . ?
Cl8B C81 H81D 111.3 . . ?
H81C C81 H81D 109.2 . . ?

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
C6 N1 C2 C3 -7.7(7) . . . . ?
Ir1 N1 C2 C3 161.3(4) . . . . ?
C6 N1 C2 C7 179.1(4) . . . . ?
Ir1 N1 C2 C7 -12.0(5) . . . . ?
N1 C2 C3 C4 5.5(7) . . . . ?
C7 C2 C3 C4 177.7(5) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C2 C3 C4 C17 -177.8(5) . . . . ?
C3 C4 C5 C6 -3.0(8) . . . . ?
C17 C4 C5 C6 174.7(5) . . . . ?
C2 N1 C6 C5 4.7(8) . . . . ?
Ir1 N1 C6 C5 -163.2(4) . . . . ?
C4 C5 C6 N1 0.8(9) . . . . ?
N1 C2 C7 C8 13.4(6) . . . . ?
C3 C2 C7 C8 -159.2(5) . . . . ?
N1 C2 C7 C16 -166.4(5) . . . . ?
C3 C2 C7 C16 21.1(8) . . . . ?
C16 C7 C8 C9 -10.5(7) . . . . ?
C2 C7 C8 C9 169.8(4) . . . . ?
C16 C7 C8 Ir1 171.0(4) . . . . ?
C2 C7 C8 Ir1 -8.7(6) . . . . ?
C7 C8 C9 C10 5.5(8) . . . . ?
Ir1 C8 C9 C10 -176.2(4) . . . . ?
C8 C9 C10 C11 1.6(9) . . . . ?
C9 C10 C11 C12 174.0(6) . . . . ?
C9 C10 C11 C16 -3.9(8) . . . . ?
C10 C11 C12 C13 -176.5(6) . . . . ?
C16 C11 C12 C13 1.4(10) . . . . ?
C11 C12 C13 C14 1.8(11) . . . . ?
C12 C13 C14 C15 -2.8(11) . . . . ?
C13 C14 C15 C16 0.6(10) . . . . ?
C12 C11 C16 C15 -3.4(8) . . . . ?
C10 C11 C16 C15 174.5(5) . . . . ?
C12 C11 C16 C7 -178.9(5) . . . . ?
C10 C11 C16 C7 -1.0(8) . . . . ?
C14 C15 C16 C11 2.5(8) . . . . ?
C14 C15 C16 C7 177.6(5) . . . . ?
C8 C7 C16 C11 8.3(7) . . . . ?
C2 C7 C16 C11 -172.0(5) . . . . ?
C8 C7 C16 C15 -166.7(5) . . . . ?
C2 C7 C16 C15 13.0(8) . . . . ?
C3 C4 C17 C22 -102.6(7) . . . . ?
C5 C4 C17 C22 79.8(7) . . . . ?
C3 C4 C17 C18 76.2(7) . . . . ?
C5 C4 C17 C18 -101.3(6) . . . . ?
C22 C17 C18 C19 -2.3(9) . . . . ?
C4 C17 C18 C19 178.8(5) . . . . ?
C22 C17 C18 C23 178.1(6) . . . . ?
C4 C17 C18 C23 -0.7(8) . . . . ?
C17 C18 C19 C20 0.0(9) . . . . ?
C23 C18 C19 C20 179.5(6) . . . . ?
C18 C19 C20 C21 1.8(9) . . . . ?
C18 C19 C20 C24 -179.3(6) . . . . ?
C19 C20 C21 C22 -1.3(10) . . . . ?
C24 C20 C21 C22 179.8(7) . . . . ?
C18 C17 C22 C21 2.8(10) . . . . ?
C4 C17 C22 C21 -178.4(6) . . . . ?
C18 C17 C22 C25 -178.2(7) . . . . ?
C4 C17 C22 C25 0.6(10) . . . . ?
C20 C21 C22 C17 -1.0(11) . . . . ?
C20 C21 C22 C25 180.0(7) . . . . ?
C31 N26 C27 C28 -9.0(7) . . . . ?
Ir1 N26 C27 C28 158.6(4) . . . . ?
C31 N26 C27 C32 -179.8(4) . . . . ?
Ir1 N26 C27 C32 -12.2(5) . . . . ?
N26 C27 C28 C29 3.5(7) . . . . ?
C32 C27 C28 C29 172.9(5) . . . . ?
C27 C28 C29 C30 3.6(8) . . . . ?
C27 C28 C29 C42 -172.1(5) . . . . ?
C28 C29 C30 C31 -5.4(8) . . . . ?
C42 C29 C30 C31 170.4(5) . . . . ?
C27 N26 C31 C30 7.4(8) . . . . ?
Ir1 N26 C31 C30 -159.3(4) . . . . ?
C29 C30 C31 N26 0.1(9) . . . . ?
N26 C27 C32 C33 13.7(6) . . . . ?
C28 C27 C32 C33 -156.1(5) . . . . ?
N26 C27 C32 C41 -164.2(5) . . . . ?
C28 C27 C32 C41 26.0(8) . . . . ?
C41 C32 C33 C34 -9.4(7) . . . . ?
C27 C32 C33 C34 172.6(4) . . . . ?
C41 C32 C33 Ir1 169.1(4) . . . . ?
C27 C32 C33 Ir1 -8.9(6) . . . . ?
C32 C33 C34 C35 1.5(8) . . . . ?
Ir1 C33 C34 C35 -176.8(4) . . . . ?
C33 C34 C35 C36 4.3(8) . . . . ?
C34 C35 C36 C37 176.4(5) . . . . ?
C34 C35 C36 C41 -2.2(8) . . . . ?
C35 C36 C37 C38 -174.1(6) . . . . ?
C41 C36 C37 C38 4.5(9) . . . . ?
C36 C37 C38 C39 1.6(11) . . . . ?
C37 C38 C39 C40 -4.1(12) . . . . ?
C38 C39 C40 C41 0.3(11) . . . . ?
C39 C40 C41 C36 5.7(9) . . . . ?
C39 C40 C41 C32 -178.4(6) . . . . ?
C37 C36 C41 C40 -7.9(8) . . . . ?
C35 C36 C41 C40 170.7(5) . . . . ?
C37 C36 C41 C32 175.9(5) . . . . ?
C35 C36 C41 C32 -5.5(7) . . . . ?
C33 C32 C41 C40 -164.5(5) . . . . ?
C27 C32 C41 C40 13.3(8) . . . . ?
C33 C32 C41 C36 11.4(7) . . . . ?
C27 C32 C41 C36 -170.9(5) . . . . ?
C28 C29 C42 C47 72.6(7) . . . . ?
C30 C29 C42 C47 -102.9(7) . . . . ?
C28 C29 C42 C43 -110.3(6) . . . . ?
C30 C29 C42 C43 74.1(7) . . . . ?
C47 C42 C43 C44 -0.7(9) . . . . ?
C29 C42 C43 C44 -177.7(5) . . . . ?
C47 C42 C43 C48 179.2(6) . . . . ?
C29 C42 C43 C48 2.2(9) . . . . ?
C42 C43 C44 C45 1.4(10) . . . . ?
C48 C43 C44 C45 -178.5(7) . . . . ?
C43 C44 C45 C46 -1.5(11) . . . . ?
C43 C44 C45 C49 178.3(7) . . . . ?
C44 C45 C46 C47 0.8(11) . . . . ?
C49 C45 C46 C47 -178.9(7) . . . . ?
C45 C46 C47 C42 -0.1(10) . . . . ?
C45 C46 C47 C50 178.0(7) . . . . ?
C43 C42 C47 C46 0.1(9) . . . . ?
C29 C42 C47 C46 177.1(6) . . . . ?
C43 C42 C47 C50 -178.1(6) . . . . ?
C29 C42 C47 C50 -1.0(9) . . . . ?
C60 N51 C52 C53 9.7(8) . . . . ?
Ir1 N51 C52 C53 -158.0(5) . . . . ?
C60 N51 C52 C61 -169.8(5) . . . . ?
Ir1 N51 C52 C61 22.4(6) . . . . ?
N51 C52 C53 C54 -4.2(9) . . . . ?
C61 C52 C53 C54 175.4(6) . . . . ?
C52 C53 C54 C55 -3.3(10) . . . . ?
C53 C54 C55 C56 -174.9(7) . . . . ?
C53 C54 C55 C60 4.8(10) . . . . ?
C54 C55 C56 C57 177.3(7) . . . . ?
C60 C55 C56 C57 -2.4(10) . . . . ?
C55 C56 C57 C58 -0.1(11) . . . . ?
C56 C57 C58 C59 1.8(11) . . . . ?
C57 C58 C59 C60 -1.1(10) . . . . ?
C52 N51 C60 C59 169.4(5) . . . . ?
Ir1 N51 C60 C59 -24.9(7) . . . . ?
C52 N51 C60 C55 -8.1(8) . . . . ?
Ir1 N51 C60 C55 157.6(4) . . . . ?
C58 C59 C60 N51 -179.0(6) . . . . ?
C58 C59 C60 C55 -1.4(9) . . . . ?
C54 C55 C60 N51 1.0(9) . . . . ?
C56 C55 C60 N51 -179.3(6) . . . . ?
C54 C55 C60 C59 -176.6(6) . . . . ?
C56 C55 C60 C59 3.1(9) . . . . ?
C63 N62 C61 C70 4.8(8) . . . . ?
Ir1 N62 C61 C70 -174.8(5) . . . . ?
C63 N62 C61 C52 -178.8(5) . . . . ?
Ir1 N62 C61 C52 1.6(6) . . . . ?
N51 C52 C61 N62 -16.6(8) . . . . ?
C53 C52 C61 N62 163.9(6) . . . . ?
N51 C52 C61 C70 159.9(6) . . . . ?
C53 C52 C61 C70 -19.6(9) . . . . ?
C61 N62 C63 C64 173.2(5) . . . . ?
Ir1 N62 C63 C64 -7.3(7) . . . . ?
C61 N62 C63 C68 -4.7(8) . . . . ?
Ir1 N62 C63 C68 174.8(4) . . . . ?
N62 C63 C64 C65 -178.8(6) . . . . ?
C68 C63 C64 C65 -0.8(9) . . . . ?
C63 C64 C65 C66 0.0(10) . . . . ?
C64 C65 C66 C67 -0.6(10) . . . . ?
C65 C66 C67 C68 2.0(11) . . . . ?
N62 C63 C68 C69 1.5(9) . . . . ?
C64 C63 C68 C69 -176.5(6) . . . . ?
N62 C63 C68 C67 -179.9(5) . . . . ?
C64 C63 C68 C67 2.1(9) . . . . ?
C66 C67 C68 C69 175.7(7) . . . . ?
C66 C67 C68 C63 -2.8(10) . . . . ?
C63 C68 C69 C70 1.8(12) . . . . ?
C67 C68 C69 C70 -176.7(8) . . . . ?
C68 C69 C70 C61 -1.9(13) . . . . ?
N62 C61 C70 C69 -1.6(11) . . . . ?
C52 C61 C70 C69 -177.9(7) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/hexane'
_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_4
_database_code_depnum_ccdc_archive 'CCDC 1892244'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-03-06 downloaded from the CCDC.
;
_audit_creation_date             2017-05-04
_audit_creation_method           'by CrystalStructure 4.2'

# start Validation Reply Form
_vrf_PLAT602_4                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: Likely occupied by highly disordered solvent molecules. Nothing
 chemically sensible could be modelled.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C78 H72 F6 Ir N6 O2 P'
_chemical_formula_moiety         'C70 H56 Ir N6, F6 P, 2(C4 H8 O)'
_chemical_formula_weight         1462.65
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.0646(12)
_cell_length_b                   16.5639(16)
_cell_length_c                   16.7149(9)
_cell_angle_alpha                62.602(8)
_cell_angle_beta                 72.285(11)
_cell_angle_gamma                83.776(13)
_cell_volume                     3525.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4473
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      24.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488.00
_exptl_absorpt_coefficient_mu    1.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_T_max  0.980

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            43181
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_theta_max         25.432
_diffrn_reflns_theta_min         1.781
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             12798
_reflns_number_gt                8758
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.2075
_refine_ls_wR_factor_gt          0.1817
_refine_ls_number_restraints     35
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12798
_refine_ls_number_parameters     853
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1204P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.62
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.43384(3) 0.67018(3) 0.67869(3) 0.04105(16) Uani 1 1 d . . . . .
P1 P 0.2520(3) 0.8553(3) 0.3360(3) 0.0936(12) Uani 1 1 d . . . . .
F1 F 0.3344(7) 0.8597(8) 0.3734(9) 0.136(4) Uani 1 1 d . . . . .
F2 F 0.3203(7) 0.8128(7) 0.2735(7) 0.116(3) Uani 1 1 d . . . . .
F3 F 0.2770(10) 0.9500(8) 0.2565(7) 0.161(5) Uani 1 1 d . . . . .
F4 F 0.1718(9) 0.8412(12) 0.3040(11) 0.183(6) Uani 1 1 d . . . . .
F5 F 0.1878(9) 0.8959(9) 0.4018(8) 0.158(5) Uani 1 1 d . . . . .
F6 F 0.2291(11) 0.7541(8) 0.4220(8) 0.159(5) Uani 1 1 d . . . . .
O81 O -0.0865(11) 0.9336(13) 0.8622(14) 0.192(8) Uani 1 1 d D U . . .
O91 O 0.7714(10) 0.7738(9) 0.4917(9) 0.137(5) Uani 1 1 d . . . . .
N1 N 0.3102(5) 0.7341(5) 0.6712(6) 0.0440(19) Uani 1 1 d . . . . .
N26 N 0.5453(5) 0.5930(5) 0.7105(6) 0.0440(19) Uani 1 1 d . . . . .
N51 N 0.4530(5) 0.6573(5) 0.5521(5) 0.0408(18) Uani 1 1 d . . . . .
N53 N 0.4894(6) 0.7199(6) 0.3962(6) 0.047(2) Uani 1 1 d . . . . .
N61 N 0.5767(6) 0.8830(5) 0.4141(6) 0.049(2) Uani 1 1 d . . . . .
N68 N 0.5129(5) 0.7902(5) 0.5669(5) 0.0425(19) Uani 1 1 d . . . . .
C2 C 0.2687(6) 0.7570(7) 0.7437(6) 0.043(2) Uani 1 1 d . . . . .
C3 C 0.1743(7) 0.7719(6) 0.7615(7) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.1438 0.7838 0.8135 0.052 Uiso 1 1 calc R U . . .
C4 C 0.1219(7) 0.7701(7) 0.7068(7) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.1706(7) 0.7564(7) 0.6284(7) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.1393 0.7612 0.5849 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2625(7) 0.7361(7) 0.6138(7) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.2934 0.7231 0.5626 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3313(6) 0.7527(6) 0.7973(6) 0.043(2) Uani 1 1 d . . . . .
C8 C 0.4122(6) 0.7043(6) 0.7840(6) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.4704(7) 0.6847(7) 0.8430(7) 0.045(2) Uani 1 1 d . . . . .
H9 H 0.5242 0.6502 0.8358 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4500(7) 0.7147(7) 0.9096(7) 0.049(2) Uani 1 1 d . . . . .
H10 H 0.4879 0.6982 0.9506 0.059 Uiso 1 1 calc R U . . .
C11 C 0.3724(7) 0.7705(7) 0.9189(7) 0.052(3) Uani 1 1 d . . . . .
C12 C 0.3546(10) 0.8060(10) 0.9847(10) 0.081(4) Uani 1 1 d . . . . .
H12 H 0.3926 0.7889 1.0257 0.097 Uiso 1 1 calc R U . . .
C13 C 0.2846(10) 0.8635(10) 0.9906(11) 0.085(4) Uani 1 1 d . . . . .
H13 H 0.2723 0.8848 1.0367 0.103 Uiso 1 1 calc R U . . .
C14 C 0.2314(9) 0.8910(9) 0.9289(9) 0.068(3) Uani 1 1 d . . . . .
H14 H 0.1848 0.9342 0.9301 0.081 Uiso 1 1 calc R U . . .
C15 C 0.2456(7) 0.8560(7) 0.8651(7) 0.049(2) Uani 1 1 d . . . . .
H15 H 0.2079 0.8758 0.8235 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3136(7) 0.7927(6) 0.8599(7) 0.045(2) Uani 1 1 d . . . . .
C17 C 0.0195(7) 0.7784(8) 0.7297(8) 0.053(3) Uani 1 1 d . . . . .
C18 C -0.0383(8) 0.7060(9) 0.7998(9) 0.064(3) Uani 1 1 d . . . . .
C19 C -0.1354(8) 0.7136(10) 0.8160(9) 0.071(3) Uani 1 1 d . . . . .
H19 H -0.1758 0.6639 0.8647 0.085 Uiso 1 1 calc R U . . .
C20 C -0.1722(8) 0.7926(11) 0.7618(10) 0.072(4) Uani 1 1 d . . . . .
C21 C -0.1130(9) 0.8664(10) 0.6932(10) 0.077(4) Uani 1 1 d . . . . .
H21 H -0.1384 0.9217 0.6573 0.092 Uiso 1 1 calc R U . . .
C22 C -0.0170(8) 0.8600(8) 0.6768(8) 0.063(3) Uani 1 1 d . . . . .
C23 C -0.0015(9) 0.6172(9) 0.8589(11) 0.085(4) Uani 1 1 d . . . . .
H23A H 0.0230 0.6248 0.9031 0.102 Uiso 1 1 calc R U . . .
H23B H 0.0484 0.5985 0.8180 0.102 Uiso 1 1 calc R U . . .
H23C H -0.0521 0.5705 0.8940 0.102 Uiso 1 1 calc R U . . .
C24 C -0.2789(9) 0.7985(13) 0.7799(12) 0.103(5) Uani 1 1 d . . . . .
H24A H -0.3099 0.7546 0.8446 0.123 Uiso 1 1 calc R U . . .
H24B H -0.2972 0.7847 0.7359 0.123 Uiso 1 1 calc R U . . .
H24C H -0.2973 0.8601 0.7705 0.123 Uiso 1 1 calc R U . . .
C25 C 0.0473(10) 0.9421(9) 0.5985(10) 0.087(4) Uani 1 1 d . . . . .
H25A H 0.0882 0.9248 0.5512 0.104 Uiso 1 1 calc R U . . .
H25B H 0.0852 0.9611 0.6256 0.104 Uiso 1 1 calc R U . . .
H25C H 0.0093 0.9926 0.5687 0.104 Uiso 1 1 calc R U . . .
C27 C 0.5233(7) 0.5059(7) 0.7811(6) 0.042(2) Uani 1 1 d . . . . .
C28 C 0.5942(7) 0.4580(7) 0.8205(7) 0.047(2) Uani 1 1 d . . . . .
H28 H 0.5796 0.3989 0.8719 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6852(6) 0.4936(7) 0.7876(7) 0.046(2) Uani 1 1 d . . . . .
C30 C 0.7034(7) 0.5804(7) 0.7117(7) 0.049(3) Uani 1 1 d . . . . .
H30 H 0.7651 0.6059 0.6846 0.059 Uiso 1 1 calc R U . . .
C31 C 0.6339(6) 0.6291(7) 0.6758(7) 0.045(2) Uani 1 1 d . . . . .
H31 H 0.6475 0.6891 0.6259 0.054 Uiso 1 1 calc R U . . .
C32 C 0.4252(6) 0.4787(6) 0.8096(6) 0.041(2) Uani 1 1 d . . . . .
C33 C 0.3690(7) 0.5501(7) 0.7752(6) 0.042(2) Uani 1 1 d . . . . .
C34 C 0.2699(7) 0.5324(7) 0.8090(6) 0.045(2) Uani 1 1 d . . . . .
H34 H 0.2299 0.5803 0.7852 0.053 Uiso 1 1 calc R U . . .
C35 C 0.2323(7) 0.4482(7) 0.8746(7) 0.048(2) Uani 1 1 d . . . . .
H35 H 0.1664 0.4392 0.8995 0.058 Uiso 1 1 calc R U . . .
C36 C 0.2908(7) 0.3731(7) 0.9065(7) 0.051(3) Uani 1 1 d . . . . .
C37 C 0.2514(8) 0.2848(8) 0.9704(8) 0.060(3) Uani 1 1 d . . . . .
H37 H 0.1856 0.2765 0.9966 0.072 Uiso 1 1 calc R U . . .
C38 C 0.3053(9) 0.2123(9) 0.9950(9) 0.071(3) Uani 1 1 d . . . . .
H38 H 0.2777 0.1538 1.0396 0.085 Uiso 1 1 calc R U . . .
C39 C 0.4017(9) 0.2230(8) 0.9550(9) 0.068(3) Uani 1 1 d . . . . .
H39 H 0.4393 0.1712 0.9693 0.081 Uiso 1 1 calc R U . . .
C40 C 0.4424(7) 0.3083(7) 0.8949(7) 0.053(3) Uani 1 1 d . . . . .
H40 H 0.5082 0.3142 0.8686 0.063 Uiso 1 1 calc R U . . .
C41 C 0.3890(7) 0.3881(7) 0.8706(7) 0.047(2) Uani 1 1 d . . . . .
C42 C 0.7566(7) 0.4392(7) 0.8332(8) 0.052(3) Uani 1 1 d . . . . .
C43 C 0.8134(8) 0.3853(9) 0.7961(9) 0.066(3) Uani 1 1 d . . . . .
C44 C 0.8799(9) 0.3361(10) 0.8401(10) 0.075(4) Uani 1 1 d . . . . .
H44 H 0.9182 0.2976 0.8170 0.090 Uiso 1 1 calc R U . . .
C45 C 0.8926(8) 0.3410(9) 0.9153(9) 0.069(3) Uani 1 1 d . . . . .
C46 C 0.8349(8) 0.3944(9) 0.9503(8) 0.067(3) Uani 1 1 d . . . . .
H46 H 0.8424 0.3973 1.0033 0.080 Uiso 1 1 calc R U . . .
C47 C 0.7657(7) 0.4447(7) 0.9107(8) 0.053(3) Uani 1 1 d . . . . .
C48 C 0.8022(10) 0.3755(12) 0.7147(11) 0.089(4) Uani 1 1 d . . . . .
H48A H 0.7419 0.3451 0.7332 0.107 Uiso 1 1 calc R U . . .
H48B H 0.8525 0.3391 0.6962 0.107 Uiso 1 1 calc R U . . .
H48C H 0.8051 0.4358 0.6614 0.107 Uiso 1 1 calc R U . . .
C49 C 0.9676(10) 0.2867(12) 0.9605(12) 0.102(5) Uani 1 1 d . . . . .
H49A H 0.9560 0.2217 0.9829 0.123 Uiso 1 1 calc R U . . .
H49B H 0.9659 0.2979 1.0136 0.123 Uiso 1 1 calc R U . . .
H49C H 1.0290 0.3058 0.9139 0.123 Uiso 1 1 calc R U . . .
C50 C 0.7015(9) 0.4990(9) 0.9534(8) 0.064(3) Uani 1 1 d . . . . .
H50A H 0.6381 0.4722 0.9795 0.077 Uiso 1 1 calc R U . . .
H50B H 0.7021 0.5618 0.9049 0.077 Uiso 1 1 calc R U . . .
H50C H 0.7224 0.4987 1.0037 0.077 Uiso 1 1 calc R U . . .
C52 C 0.4922(6) 0.7295(6) 0.4706(6) 0.041(2) Uani 1 1 d . . . . .
C54 C 0.4414(6) 0.6375(7) 0.4317(7) 0.045(2) Uani 1 1 d . . . . .
C55 C 0.4167(7) 0.5947(8) 0.3866(7) 0.053(3) Uani 1 1 d . . . . .
H55 H 0.4316 0.6210 0.3200 0.064 Uiso 1 1 calc R U . . .
C56 C 0.3691(8) 0.5116(8) 0.4445(9) 0.059(3) Uani 1 1 d . . . . .
H56 H 0.3508 0.4800 0.4165 0.071 Uiso 1 1 calc R U . . .
C57 C 0.3467(7) 0.4722(7) 0.5427(8) 0.054(3) Uani 1 1 d . . . . .
H57 H 0.3130 0.4154 0.5800 0.065 Uiso 1 1 calc R U . . .
C58 C 0.3735(7) 0.5155(7) 0.5858(7) 0.050(2) Uani 1 1 d . . . . .
H58 H 0.3602 0.4887 0.6523 0.060 Uiso 1 1 calc R U . . .
C59 C 0.4198(7) 0.5981(7) 0.5295(7) 0.046(2) Uani 1 1 d . . . . .
C60 C 0.5285(6) 0.8030(6) 0.4788(7) 0.043(2) Uani 1 1 d . . . . .
C62 C 0.5954(7) 0.9236(7) 0.4630(7) 0.046(2) Uani 1 1 d . . . . .
C63 C 0.6443(8) 1.0030(8) 0.4344(9) 0.060(3) Uani 1 1 d . . . . .
H63 H 0.6720 1.0419 0.3697 0.072 Uiso 1 1 calc R U . . .
C64 C 0.6508(8) 1.0229(8) 0.5022(9) 0.060(3) Uani 1 1 d . . . . .
H64 H 0.6841 1.0771 0.4841 0.072 Uiso 1 1 calc R U . . .
C65 C 0.6106(8) 0.9669(7) 0.5980(8) 0.056(3) Uani 1 1 d . . . . .
H65 H 0.6181 0.9833 0.6432 0.067 Uiso 1 1 calc R U . . .
C66 C 0.5602(7) 0.8881(7) 0.6281(8) 0.051(2) Uani 1 1 d . . . . .
H66 H 0.5312 0.8507 0.6929 0.061 Uiso 1 1 calc R U . . .
C67 C 0.5539(6) 0.8660(6) 0.5591(7) 0.043(2) Uani 1 1 d . . . . .
C69 C 0.6070(9) 0.9256(8) 0.3104(8) 0.065(3) Uani 1 1 d . . . . .
H69A H 0.6418 0.9836 0.2858 0.077 Uiso 1 1 calc R U . . .
H69B H 0.5516 0.9396 0.2869 0.077 Uiso 1 1 calc R U . . .
C70 C 0.6690(8) 0.8635(7) 0.2741(7) 0.057(3) Uani 1 1 d . . . . .
C71 C 0.7629(8) 0.8762(8) 0.2486(8) 0.061(3) Uani 1 1 d . . . . .
H71 H 0.7892 0.9227 0.2535 0.074 Uiso 1 1 calc R U . . .
C72 C 0.8210(9) 0.8190(9) 0.2145(9) 0.075(3) Uani 1 1 d . . . . .
H72 H 0.8868 0.8279 0.1947 0.089 Uiso 1 1 calc R U . . .
C73 C 0.7819(9) 0.7511(9) 0.2100(9) 0.076(4) Uani 1 1 d . . . . .
H73 H 0.8213 0.7116 0.1891 0.091 Uiso 1 1 calc R U . . .
C74 C 0.6879(8) 0.7389(8) 0.2349(7) 0.062(3) Uani 1 1 d . . . . .
H74 H 0.6625 0.6920 0.2300 0.074 Uiso 1 1 calc R U . . .
C75 C 0.6291(8) 0.7940(8) 0.2673(7) 0.054(3) Uani 1 1 d . . . . .
C76 C 0.5260(8) 0.7792(8) 0.2957(7) 0.059(3) Uani 1 1 d . . . . .
H76A H 0.4959 0.8386 0.2799 0.070 Uiso 1 1 calc R U . . .
H76B H 0.5106 0.7516 0.2599 0.070 Uiso 1 1 calc R U . . .
C82 C 0.0087(13) 0.9750(14) 0.8072(14) 0.127(6) Uani 1 1 d D U . . .
H82A H 0.0560 0.9277 0.8157 0.153 Uiso 1 1 calc R U . . .
H82B H 0.0137 1.0100 0.7394 0.153 Uiso 1 1 calc R U . . .
C83 C 0.0200(11) 1.0322(14) 0.8443(15) 0.141(7) Uani 1 1 d D U . . .
H83A H 0.0594 1.0862 0.7940 0.169 Uiso 1 1 calc R U . . .
H83B H 0.0518 0.9996 0.8938 0.169 Uiso 1 1 calc R U . . .
C84 C -0.0701(13) 1.0609(15) 0.884(2) 0.189(11) Uani 1 1 d D U . . .
H84A H -0.0914 1.1140 0.8351 0.227 Uiso 1 1 calc R U . . .
H84B H -0.0687 1.0758 0.9345 0.227 Uiso 1 1 calc R U . . .
C85 C -0.1294(13) 0.9780(13) 0.9216(14) 0.128(7) Uani 1 1 d D U . . .
H85A H -0.1313 0.9372 0.9879 0.153 Uiso 1 1 calc R U . . .
H85B H -0.1939 0.9945 0.9186 0.153 Uiso 1 1 calc R U . . .
C92 C 0.8244(17) 0.7140(12) 0.4562(13) 0.133(8) Uani 1 1 d . . . . .
H92A H 0.8028 0.7141 0.4058 0.160 Uiso 1 1 calc R U . . .
H92B H 0.8201 0.6510 0.5069 0.160 Uiso 1 1 calc R U . . .
C93 C 0.9243(16) 0.7542(16) 0.4174(18) 0.149(8) Uani 1 1 d . . . . .
H93A H 0.9707 0.7063 0.4227 0.179 Uiso 1 1 calc R U . . .
H93B H 0.9375 0.8007 0.3509 0.179 Uiso 1 1 calc R U . . .
C94 C 0.9236(17) 0.7955(17) 0.480(2) 0.158(9) Uani 1 1 d . . . . .
H94A H 0.9313 0.7493 0.5412 0.189 Uiso 1 1 calc R U . . .
H94B H 0.9725 0.8442 0.4500 0.189 Uiso 1 1 calc R U . . .
C95 C 0.8291(15) 0.8323(16) 0.4904(19) 0.152(9) Uani 1 1 d . . . . .
H95A H 0.8072 0.8381 0.5496 0.182 Uiso 1 1 calc R U . . .
H95B H 0.8300 0.8932 0.4372 0.182 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C33 2.006(9) . ?
Ir1 C8 2.013(9) . ?
Ir1 N26 2.046(8) . ?
Ir1 N1 2.049(8) . ?
Ir1 N68 2.145(7) . ?
Ir1 N51 2.153(7) . ?
P1 F3 1.509(11) . ?
P1 F4 1.539(12) . ?
P1 F1 1.573(10) . ?
P1 F5 1.579(11) . ?
P1 F2 1.584(10) . ?
P1 F6 1.613(12) . ?
O81 C85 1.457(15) . ?
O81 C82 1.484(15) . ?
O91 C95 1.36(2) . ?
O91 C92 1.43(2) . ?
N1 C6 1.350(12) . ?
N1 C2 1.382(12) . ?
N26 C31 1.363(12) . ?
N26 C27 1.373(12) . ?
N51 C52 1.340(12) . ?
N51 C59 1.387(12) . ?
N53 C52 1.339(12) . ?
N53 C54 1.395(12) . ?
N53 C76 1.458(13) . ?
N61 C60 1.366(12) . ?
N61 C62 1.374(12) . ?
N61 C69 1.475(14) . ?
N68 C60 1.335(12) . ?
N68 C67 1.394(11) . ?
C2 C3 1.381(13) . ?
C2 C7 1.462(13) . ?
C3 C4 1.388(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(14) . ?
C4 C17 1.480(14) . ?
C5 C6 1.362(14) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.402(13) . ?
C7 C16 1.426(13) . ?
C8 C9 1.419(14) . ?
C9 C10 1.360(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.425(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.417(15) . ?
C11 C16 1.422(14) . ?
C12 C13 1.354(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(14) . ?
C15 H15 0.9500 . ?
C17 C18 1.372(16) . ?
C17 C22 1.394(16) . ?
C18 C19 1.406(16) . ?
C18 C23 1.505(17) . ?
C19 C20 1.379(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(19) . ?
C20 C24 1.543(17) . ?
C21 C22 1.390(17) . ?
C21 H21 0.9500 . ?
C22 C25 1.541(18) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.402(14) . ?
C27 C32 1.461(13) . ?
C28 C29 1.395(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(15) . ?
C29 C42 1.485(15) . ?
C30 C31 1.364(14) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.379(14) . ?
C32 C41 1.421(14) . ?
C33 C34 1.436(13) . ?
C34 C35 1.363(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.431(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.413(15) . ?
C36 C41 1.418(14) . ?
C37 C38 1.344(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.426(15) . ?
C40 H40 0.9500 . ?
C42 C47 1.387(15) . ?
C42 C43 1.391(16) . ?
C43 C44 1.388(18) . ?
C43 C48 1.503(17) . ?
C44 C45 1.365(18) . ?
C44 H44 0.9500 . ?
C45 C46 1.371(18) . ?
C45 C49 1.526(18) . ?
C46 C47 1.393(17) . ?
C46 H46 0.9500 . ?
C47 C50 1.496(16) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 C60 1.464(13) . ?
C54 C55 1.387(13) . ?
C54 C59 1.395(14) . ?
C55 C56 1.382(15) . ?
C55 H55 0.9500 . ?
C56 C57 1.401(16) . ?
C56 H56 0.9500 . ?
C57 C58 1.382(14) . ?
C57 H57 0.9500 . ?
C58 C59 1.366(14) . ?
C58 H58 0.9500 . ?
C62 C63 1.383(14) . ?
C62 C67 1.411(14) . ?
C63 C64 1.350(16) . ?
C63 H63 0.9500 . ?
C64 C65 1.399(16) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(14) . ?
C65 H65 0.9500 . ?
C66 C67 1.391(14) . ?
C66 H66 0.9500 . ?
C69 C70 1.522(16) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.358(15) . ?
C70 C75 1.418(15) . ?
C71 C72 1.414(17) . ?
C71 H71 0.9500 . ?
C72 C73 1.365(18) . ?
C72 H72 0.9500 . ?
C73 C74 1.359(17) . ?
C73 H73 0.9500 . ?
C74 C75 1.377(16) . ?
C74 H74 0.9500 . ?
C75 C76 1.491(15) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C82 C83 1.396(15) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.453(17) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.487(16) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C92 C93 1.53(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.49(3) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.48(3) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?

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
C33 Ir1 C8 87.6(3) . . ?
C33 Ir1 N26 79.3(4) . . ?
C8 Ir1 N26 93.3(4) . . ?
C33 Ir1 N1 92.4(4) . . ?
C8 Ir1 N1 80.6(4) . . ?
N26 Ir1 N1 170.0(3) . . ?
C33 Ir1 N68 173.3(3) . . ?
C8 Ir1 N68 98.0(3) . . ?
N26 Ir1 N68 96.7(3) . . ?
N1 Ir1 N68 92.0(3) . . ?
C33 Ir1 N51 100.2(3) . . ?
C8 Ir1 N51 170.4(3) . . ?
N26 Ir1 N51 93.7(3) . . ?
N1 Ir1 N51 93.3(3) . . ?
N68 Ir1 N51 74.6(3) . . ?
F3 P1 F4 93.5(9) . . ?
F3 P1 F1 91.3(8) . . ?
F4 P1 F1 174.7(9) . . ?
F3 P1 F5 90.1(7) . . ?
F4 P1 F5 94.0(8) . . ?
F1 P1 F5 88.0(7) . . ?
F3 P1 F2 91.0(7) . . ?
F4 P1 F2 88.9(7) . . ?
F1 P1 F2 88.9(6) . . ?
F5 P1 F2 176.8(7) . . ?
F3 P1 F6 177.6(9) . . ?
F4 P1 F6 88.8(9) . . ?
F1 P1 F6 86.3(7) . . ?
F5 P1 F6 90.1(7) . . ?
F2 P1 F6 88.7(6) . . ?
C85 O81 C82 107.6(13) . . ?
C95 O91 C92 110.4(17) . . ?
C6 N1 C2 121.1(8) . . ?
C6 N1 Ir1 123.0(6) . . ?
C2 N1 Ir1 114.4(6) . . ?
C31 N26 C27 121.3(8) . . ?
C31 N26 Ir1 122.5(7) . . ?
C27 N26 Ir1 115.3(6) . . ?
C52 N51 C59 106.7(8) . . ?
C52 N51 Ir1 116.6(6) . . ?
C59 N51 Ir1 135.5(6) . . ?
C52 N53 C54 106.6(8) . . ?
C52 N53 C76 130.6(8) . . ?
C54 N53 C76 122.8(8) . . ?
C60 N61 C62 107.3(8) . . ?
C60 N61 C69 130.9(9) . . ?
C62 N61 C69 121.7(8) . . ?
C60 N68 C67 105.6(8) . . ?
C60 N68 Ir1 117.8(6) . . ?
C67 N68 Ir1 136.6(6) . . ?
C3 C2 N1 117.3(8) . . ?
C3 C2 C7 128.8(8) . . ?
N1 C2 C7 113.5(8) . . ?
C2 C3 C4 122.9(9) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 116.5(9) . . ?
C3 C4 C17 123.4(9) . . ?
C5 C4 C17 120.0(9) . . ?
C6 C5 C4 120.6(9) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N1 C6 C5 121.0(9) . . ?
N1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C16 120.8(9) . . ?
C8 C7 C2 114.8(8) . . ?
C16 C7 C2 124.3(9) . . ?
C7 C8 C9 119.1(8) . . ?
C7 C8 Ir1 114.5(7) . . ?
C9 C8 Ir1 126.4(7) . . ?
C10 C9 C8 120.8(9) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.9(10) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C16 119.6(10) . . ?
C12 C11 C10 120.7(10) . . ?
C16 C11 C10 119.7(9) . . ?
C13 C12 C11 121.6(11) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.3(11) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 120.5(11) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 122.2(10) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C11 116.5(9) . . ?
C15 C16 C7 125.3(9) . . ?
C11 C16 C7 118.0(9) . . ?
C18 C17 C22 120.8(10) . . ?
C18 C17 C4 120.4(10) . . ?
C22 C17 C4 118.8(10) . . ?
C17 C18 C19 119.2(11) . . ?
C17 C18 C23 122.3(10) . . ?
C19 C18 C23 118.4(11) . . ?
C20 C19 C18 120.5(12) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.6(11) . . ?
C19 C20 C24 119.4(13) . . ?
C21 C20 C24 121.0(14) . . ?
C20 C21 C22 120.5(12) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 119.3(12) . . ?
C21 C22 C25 119.4(11) . . ?
C17 C22 C25 121.3(10) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N26 C27 C28 117.2(8) . . ?
N26 C27 C32 113.8(9) . . ?
C28 C27 C32 128.8(9) . . ?
C29 C28 C27 122.8(9) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C30 116.5(9) . . ?
C28 C29 C42 119.9(9) . . ?
C30 C29 C42 123.6(9) . . ?
C31 C30 C29 121.1(9) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
N26 C31 C30 121.0(9) . . ?
N26 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C41 122.3(9) . . ?
C33 C32 C27 113.7(8) . . ?
C41 C32 C27 123.9(9) . . ?
C32 C33 C34 118.0(9) . . ?
C32 C33 Ir1 116.6(7) . . ?
C34 C33 Ir1 125.4(8) . . ?
C35 C34 C33 121.1(10) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 120.7(9) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C41 120.5(11) . . ?
C37 C36 C35 120.4(10) . . ?
C41 C36 C35 119.0(9) . . ?
C38 C37 C36 121.2(11) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 120.0(11) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.1(12) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 122.1(10) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C36 C41 C32 118.4(10) . . ?
C36 C41 C40 115.6(9) . . ?
C32 C41 C40 125.9(9) . . ?
C47 C42 C43 121.8(10) . . ?
C47 C42 C29 119.1(10) . . ?
C43 C42 C29 119.1(10) . . ?
C44 C43 C42 117.4(11) . . ?
C44 C43 C48 119.9(11) . . ?
C42 C43 C48 122.7(11) . . ?
C45 C44 C43 122.7(13) . . ?
C45 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
C44 C45 C46 118.2(11) . . ?
C44 C45 C49 120.8(13) . . ?
C46 C45 C49 121.0(13) . . ?
C45 C46 C47 122.3(12) . . ?
C45 C46 H46 118.8 . . ?
C47 C46 H46 118.8 . . ?
C42 C47 C46 117.5(11) . . ?
C42 C47 C50 121.7(10) . . ?
C46 C47 C50 120.7(10) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N53 C52 N51 112.0(8) . . ?
N53 C52 C60 132.2(8) . . ?
N51 C52 C60 115.7(8) . . ?
C55 C54 C59 121.6(9) . . ?
C55 C54 N53 131.4(9) . . ?
C59 C54 N53 107.1(8) . . ?
C56 C55 C54 116.0(9) . . ?
C56 C55 H55 122.0 . . ?
C54 C55 H55 122.0 . . ?
C55 C56 C57 122.5(9) . . ?
C55 C56 H56 118.7 . . ?
C57 C56 H56 118.7 . . ?
C58 C57 C56 120.3(10) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C59 C58 C57 117.7(10) . . ?
C59 C58 H58 121.1 . . ?
C57 C58 H58 121.1 . . ?
C58 C59 N51 130.7(9) . . ?
C58 C59 C54 121.8(9) . . ?
N51 C59 C54 107.5(8) . . ?
N68 C60 N61 112.2(8) . . ?
N68 C60 C52 114.7(8) . . ?
N61 C60 C52 133.1(9) . . ?
N61 C62 C63 132.5(10) . . ?
N61 C62 C67 106.2(8) . . ?
C63 C62 C67 121.4(9) . . ?
C64 C63 C62 117.3(11) . . ?
C64 C63 H63 121.3 . . ?
C62 C63 H63 121.3 . . ?
C63 C64 C65 122.6(10) . . ?
C63 C64 H64 118.7 . . ?
C65 C64 H64 118.7 . . ?
C66 C65 C64 121.0(10) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C65 C66 C67 117.1(10) . . ?
C65 C66 H66 121.5 . . ?
C67 C66 H66 121.5 . . ?
C66 C67 N68 130.7(9) . . ?
C66 C67 C62 120.6(8) . . ?
N68 C67 C62 108.7(8) . . ?
N61 C69 C70 111.4(9) . . ?
N61 C69 H69A 109.3 . . ?
C70 C69 H69A 109.3 . . ?
N61 C69 H69B 109.3 . . ?
C70 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C71 C70 C75 120.9(10) . . ?
C71 C70 C69 118.5(10) . . ?
C75 C70 C69 120.5(10) . . ?
C70 C71 C72 118.9(11) . . ?
C70 C71 H71 120.6 . . ?
C72 C71 H71 120.6 . . ?
C73 C72 C71 119.7(12) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C74 C73 C72 121.3(12) . . ?
C74 C73 H73 119.4 . . ?
C72 C73 H73 119.4 . . ?
C73 C74 C75 120.7(11) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C74 C75 C70 118.5(10) . . ?
C74 C75 C76 120.2(10) . . ?
C70 C75 C76 121.3(10) . . ?
N53 C76 C75 111.5(9) . . ?
N53 C76 H76A 109.3 . . ?
C75 C76 H76A 109.3 . . ?
N53 C76 H76B 109.3 . . ?
C75 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
C83 C82 O81 104.0(14) . . ?
C83 C82 H82A 111.0 . . ?
O81 C82 H82A 111.0 . . ?
C83 C82 H82B 111.0 . . ?
O81 C82 H82B 111.0 . . ?
H82A C82 H82B 109.0 . . ?
C82 C83 C84 110.3(16) . . ?
C82 C83 H83A 109.6 . . ?
C84 C83 H83A 109.6 . . ?
C82 C83 H83B 109.6 . . ?
C84 C83 H83B 109.6 . . ?
H83A C83 H83B 108.1 . . ?
C83 C84 C85 101.0(15) . . ?
C83 C84 H84A 111.6 . . ?
C85 C84 H84A 111.6 . . ?
C83 C84 H84B 111.6 . . ?
C85 C84 H84B 111.6 . . ?
H84A C84 H84B 109.4 . . ?
O81 C85 C84 105.8(14) . . ?
O81 C85 H85A 110.6 . . ?
C84 C85 H85A 110.6 . . ?
O81 C85 H85B 110.6 . . ?
C84 C85 H85B 110.6 . . ?
H85A C85 H85B 108.7 . . ?
O91 C92 C93 103.4(16) . . ?
O91 C92 H92A 111.1 . . ?
C93 C92 H92A 111.1 . . ?
O91 C92 H92B 111.1 . . ?
C93 C92 H92B 111.1 . . ?
H92A C92 H92B 109.1 . . ?
C94 C93 C92 101.9(19) . . ?
C94 C93 H93A 111.4 . . ?
C92 C93 H93A 111.4 . . ?
C94 C93 H93B 111.4 . . ?
C92 C93 H93B 111.4 . . ?
H93A C93 H93B 109.3 . . ?
C95 C94 C93 101(2) . . ?
C95 C94 H94A 111.7 . . ?
C93 C94 H94A 111.7 . . ?
C95 C94 H94B 111.7 . . ?
C93 C94 H94B 111.7 . . ?
H94A C94 H94B 109.4 . . ?
O91 C95 C94 107.8(18) . . ?
O91 C95 H95A 110.1 . . ?
C94 C95 H95A 110.1 . . ?
O91 C95 H95B 110.1 . . ?
C94 C95 H95B 110.1 . . ?
H95A C95 H95B 108.5 . . ?

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
C6 N1 C2 C3 7.1(13) . . . . ?
Ir1 N1 C2 C3 -159.2(7) . . . . ?
C6 N1 C2 C7 -178.9(8) . . . . ?
Ir1 N1 C2 C7 14.8(10) . . . . ?
N1 C2 C3 C4 -3.9(14) . . . . ?
C7 C2 C3 C4 -176.9(9) . . . . ?
C2 C3 C4 C5 -2.9(14) . . . . ?
C2 C3 C4 C17 174.8(9) . . . . ?
C3 C4 C5 C6 6.9(14) . . . . ?
C17 C4 C5 C6 -170.8(9) . . . . ?
C2 N1 C6 C5 -3.2(14) . . . . ?
Ir1 N1 C6 C5 161.8(7) . . . . ?
C4 C5 C6 N1 -4.0(15) . . . . ?
C3 C2 C7 C8 157.1(10) . . . . ?
N1 C2 C7 C8 -16.2(11) . . . . ?
C3 C2 C7 C16 -22.2(15) . . . . ?
N1 C2 C7 C16 164.6(8) . . . . ?
C16 C7 C8 C9 8.5(13) . . . . ?
C2 C7 C8 C9 -170.8(8) . . . . ?
C16 C7 C8 Ir1 -171.0(7) . . . . ?
C2 C7 C8 Ir1 9.7(10) . . . . ?
C7 C8 C9 C10 -2.0(14) . . . . ?
Ir1 C8 C9 C10 177.4(7) . . . . ?
C8 C9 C10 C11 -3.3(15) . . . . ?
C9 C10 C11 C12 -176.3(11) . . . . ?
C9 C10 C11 C16 2.2(15) . . . . ?
C16 C11 C12 C13 -3(2) . . . . ?
C10 C11 C12 C13 176.0(13) . . . . ?
C11 C12 C13 C14 -2(2) . . . . ?
C12 C13 C14 C15 4(2) . . . . ?
C13 C14 C15 C16 -0.3(19) . . . . ?
C14 C15 C16 C11 -4.4(15) . . . . ?
C14 C15 C16 C7 179.0(10) . . . . ?
C12 C11 C16 C15 5.8(16) . . . . ?
C10 C11 C16 C15 -172.8(9) . . . . ?
C12 C11 C16 C7 -177.4(11) . . . . ?
C10 C11 C16 C7 4.1(14) . . . . ?
C8 C7 C16 C15 167.1(9) . . . . ?
C2 C7 C16 C15 -13.7(15) . . . . ?
C8 C7 C16 C11 -9.4(13) . . . . ?
C2 C7 C16 C11 169.8(9) . . . . ?
C3 C4 C17 C18 -76.3(14) . . . . ?
C5 C4 C17 C18 101.2(12) . . . . ?
C3 C4 C17 C22 105.7(12) . . . . ?
C5 C4 C17 C22 -76.8(13) . . . . ?
C22 C17 C18 C19 2.2(17) . . . . ?
C4 C17 C18 C19 -175.8(10) . . . . ?
C22 C17 C18 C23 -179.4(12) . . . . ?
C4 C17 C18 C23 2.7(18) . . . . ?
C17 C18 C19 C20 0.4(19) . . . . ?
C23 C18 C19 C20 -178.1(12) . . . . ?
C18 C19 C20 C21 -2.6(19) . . . . ?
C18 C19 C20 C24 178.9(12) . . . . ?
C19 C20 C21 C22 2.2(19) . . . . ?
C24 C20 C21 C22 -179.3(12) . . . . ?
C20 C21 C22 C17 0.3(18) . . . . ?
C20 C21 C22 C25 178.3(12) . . . . ?
C18 C17 C22 C21 -2.5(17) . . . . ?
C4 C17 C22 C21 175.4(10) . . . . ?
C18 C17 C22 C25 179.5(12) . . . . ?
C4 C17 C22 C25 -2.5(16) . . . . ?
C31 N26 C27 C28 4.4(12) . . . . ?
Ir1 N26 C27 C28 -165.2(6) . . . . ?
C31 N26 C27 C32 179.9(8) . . . . ?
Ir1 N26 C27 C32 10.3(9) . . . . ?
N26 C27 C28 C29 -3.4(13) . . . . ?
C32 C27 C28 C29 -178.2(9) . . . . ?
C27 C28 C29 C30 -0.4(14) . . . . ?
C27 C28 C29 C42 179.6(9) . . . . ?
C28 C29 C30 C31 3.5(14) . . . . ?
C42 C29 C30 C31 -176.5(9) . . . . ?
C27 N26 C31 C30 -1.5(13) . . . . ?
Ir1 N26 C31 C30 167.4(7) . . . . ?
C29 C30 C31 N26 -2.7(14) . . . . ?
N26 C27 C32 C33 -12.8(11) . . . . ?
C28 C27 C32 C33 162.1(9) . . . . ?
N26 C27 C32 C41 170.0(8) . . . . ?
C28 C27 C32 C41 -15.1(14) . . . . ?
C41 C32 C33 C34 5.2(13) . . . . ?
C27 C32 C33 C34 -172.0(8) . . . . ?
C41 C32 C33 Ir1 -173.3(7) . . . . ?
C27 C32 C33 Ir1 9.5(10) . . . . ?
C32 C33 C34 C35 1.4(13) . . . . ?
Ir1 C33 C34 C35 179.7(7) . . . . ?
C33 C34 C35 C36 -4.8(14) . . . . ?
C34 C35 C36 C37 -176.3(9) . . . . ?
C34 C35 C36 C41 1.8(14) . . . . ?
C41 C36 C37 C38 -3.7(16) . . . . ?
C35 C36 C37 C38 174.4(11) . . . . ?
C36 C37 C38 C39 -2.0(18) . . . . ?
C37 C38 C39 C40 4.0(19) . . . . ?
C38 C39 C40 C41 -0.4(17) . . . . ?
C37 C36 C41 C32 -177.4(9) . . . . ?
C35 C36 C41 C32 4.5(13) . . . . ?
C37 C36 C41 C40 6.9(13) . . . . ?
C35 C36 C41 C40 -171.2(9) . . . . ?
C33 C32 C41 C36 -8.1(13) . . . . ?
C27 C32 C41 C36 168.8(8) . . . . ?
C33 C32 C41 C40 167.1(9) . . . . ?
C27 C32 C41 C40 -16.0(14) . . . . ?
C39 C40 C41 C36 -4.9(14) . . . . ?
C39 C40 C41 C32 179.7(10) . . . . ?
C28 C29 C42 C47 -87.1(12) . . . . ?
C30 C29 C42 C47 92.9(12) . . . . ?
C28 C29 C42 C43 93.9(13) . . . . ?
C30 C29 C42 C43 -86.2(13) . . . . ?
C47 C42 C43 C44 0.4(17) . . . . ?
C29 C42 C43 C44 179.4(10) . . . . ?
C47 C42 C43 C48 177.5(12) . . . . ?
C29 C42 C43 C48 -3.5(18) . . . . ?
C42 C43 C44 C45 -1.8(19) . . . . ?
C48 C43 C44 C45 -179.0(13) . . . . ?
C43 C44 C45 C46 2.2(19) . . . . ?
C43 C44 C45 C49 -179.1(13) . . . . ?
C44 C45 C46 C47 -1.2(18) . . . . ?
C49 C45 C46 C47 -180.0(11) . . . . ?
C43 C42 C47 C46 0.5(15) . . . . ?
C29 C42 C47 C46 -178.5(9) . . . . ?
C43 C42 C47 C50 -176.9(11) . . . . ?
C29 C42 C47 C50 4.1(15) . . . . ?
C45 C46 C47 C42 -0.1(16) . . . . ?
C45 C46 C47 C50 177.3(11) . . . . ?
C54 N53 C52 N51 2.8(11) . . . . ?
C76 N53 C52 N51 -177.6(10) . . . . ?
C54 N53 C52 C60 -176.6(10) . . . . ?
C76 N53 C52 C60 3.0(18) . . . . ?
C59 N51 C52 N53 -2.0(11) . . . . ?
Ir1 N51 C52 N53 -171.4(6) . . . . ?
C59 N51 C52 C60 177.4(8) . . . . ?
Ir1 N51 C52 C60 8.1(11) . . . . ?
C52 N53 C54 C55 178.5(10) . . . . ?
C76 N53 C54 C55 -1.1(16) . . . . ?
C52 N53 C54 C59 -2.3(10) . . . . ?
C76 N53 C54 C59 178.0(9) . . . . ?
C59 C54 C55 C56 0.5(15) . . . . ?
N53 C54 C55 C56 179.5(10) . . . . ?
C54 C55 C56 C57 0.0(16) . . . . ?
C55 C56 C57 C58 -1.1(17) . . . . ?
C56 C57 C58 C59 1.7(16) . . . . ?
C57 C58 C59 N51 178.5(10) . . . . ?
C57 C58 C59 C54 -1.2(15) . . . . ?
C52 N51 C59 C58 -179.3(11) . . . . ?
Ir1 N51 C59 C58 -12.9(17) . . . . ?
C52 N51 C59 C54 0.5(10) . . . . ?
Ir1 N51 C59 C54 166.8(7) . . . . ?
C55 C54 C59 C58 0.2(15) . . . . ?
N53 C54 C59 C58 -179.1(9) . . . . ?
C55 C54 C59 N51 -179.6(9) . . . . ?
N53 C54 C59 N51 1.1(11) . . . . ?
C67 N68 C60 N61 -0.4(10) . . . . ?
Ir1 N68 C60 N61 177.9(6) . . . . ?
C67 N68 C60 C52 179.0(8) . . . . ?
Ir1 N68 C60 C52 -2.7(11) . . . . ?
C62 N61 C60 N68 1.4(11) . . . . ?
C69 N61 C60 N68 -178.4(10) . . . . ?
C62 N61 C60 C52 -177.8(10) . . . . ?
C69 N61 C60 C52 2.4(18) . . . . ?
N53 C52 C60 N68 175.8(10) . . . . ?
N51 C52 C60 N68 -3.6(12) . . . . ?
N53 C52 C60 N61 -5.0(19) . . . . ?
N51 C52 C60 N61 175.6(10) . . . . ?
C60 N61 C62 C63 177.4(11) . . . . ?
C69 N61 C62 C63 -2.7(17) . . . . ?
C60 N61 C62 C67 -1.8(10) . . . . ?
C69 N61 C62 C67 178.0(9) . . . . ?
N61 C62 C63 C64 -178.9(11) . . . . ?
C67 C62 C63 C64 0.2(16) . . . . ?
C62 C63 C64 C65 0.0(17) . . . . ?
C63 C64 C65 C66 -1.1(17) . . . . ?
C64 C65 C66 C67 1.8(15) . . . . ?
C65 C66 C67 N68 176.3(10) . . . . ?
C65 C66 C67 C62 -1.6(14) . . . . ?
C60 N68 C67 C66 -178.9(10) . . . . ?
Ir1 N68 C67 C66 3.3(16) . . . . ?
C60 N68 C67 C62 -0.8(10) . . . . ?
Ir1 N68 C67 C62 -178.6(7) . . . . ?
N61 C62 C67 C66 180.0(9) . . . . ?
C63 C62 C67 C66 0.6(15) . . . . ?
N61 C62 C67 N68 1.6(11) . . . . ?
C63 C62 C67 N68 -177.7(9) . . . . ?
C60 N61 C69 C70 -58.0(15) . . . . ?
C62 N61 C69 C70 122.2(11) . . . . ?
N61 C69 C70 C71 -96.7(12) . . . . ?
N61 C69 C70 C75 83.2(13) . . . . ?
C75 C70 C71 C72 0.3(17) . . . . ?
C69 C70 C71 C72 -179.8(11) . . . . ?
C70 C71 C72 C73 -1.6(19) . . . . ?
C71 C72 C73 C74 2(2) . . . . ?
C72 C73 C74 C75 -1(2) . . . . ?
C73 C74 C75 C70 -0.1(17) . . . . ?
C73 C74 C75 C76 -179.2(11) . . . . ?
C71 C70 C75 C74 0.6(16) . . . . ?
C69 C70 C75 C74 -179.4(10) . . . . ?
C71 C70 C75 C76 179.7(10) . . . . ?
C69 C70 C75 C76 -0.3(16) . . . . ?
C52 N53 C76 C75 60.0(14) . . . . ?
C54 N53 C76 C75 -120.5(10) . . . . ?
C74 C75 C76 N53 93.1(12) . . . . ?
C70 C75 C76 N53 -85.9(13) . . . . ?
C85 O81 C82 C83 6(3) . . . . ?
O81 C82 C83 C84 -26(3) . . . . ?
C82 C83 C84 C85 35(3) . . . . ?
C82 O81 C85 C84 14(3) . . . . ?
C83 C84 C85 O81 -29(3) . . . . ?
C95 O91 C92 C93 -9(2) . . . . ?
O91 C92 C93 C94 30(2) . . . . ?
C92 C93 C94 C95 -39(2) . . . . ?
C92 O91 C95 C94 -17(3) . . . . ?
C93 C94 C95 O91 35(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Tetrahydrofuran/diethyl ether'
_exptl_crystal_preparation       Luminescent
