# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1440897'
_audit_update_record             
;
2015-12-07 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;
_audit_creation_date             2015-03-31
_audit_creation_method           'by CrystalStructure 4.1'

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

_chemical_formula_sum            'C40 H36 F10 Ir N4 P'
_chemical_formula_moiety         'C40 H36 F4 Ir N4, F6 P'
_chemical_formula_weight         985.93
_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                   10.4212(16)
_cell_length_b                   15.6794(18)
_cell_length_c                   23.613(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.008(4)
_cell_angle_gamma                90.0000
_cell_volume                     3799.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6101
_cell_measurement_theta_min      1.60
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944.00
_exptl_absorpt_coefficient_mu    3.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_T_max  0.964

#==============================================================================
# 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 11.628
_diffrn_reflns_number            44863
_diffrn_reflns_av_R_equivalents  0.1495
_diffrn_reflns_theta_max         25.400
_diffrn_reflns_theta_min         1.566
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             6983
_reflns_number_gt                4711
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1164
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6983
_refine_ls_number_parameters     511
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0692P)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          0.000
_refine_diff_density_max         2.30
_refine_diff_density_min         -0.95
_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 0.14300(3) 0.27901(2) 0.59531(2) 0.03063(14) Uani 1 1 d . . . . .
P1 P 0.2983(3) 0.6113(2) 0.77832(14) 0.0782(10) Uani 1 1 d . . . . .
F1 F 0.2967(10) 0.5614(9) 0.8351(4) 0.181(5) Uani 1 1 d . . . . .
F2 F 0.1561(9) 0.6396(13) 0.7718(5) 0.237(9) Uani 1 1 d . . . . .
F3 F 0.2708(17) 0.5297(7) 0.7450(5) 0.224(8) Uani 1 1 d . . . . .
F4 F 0.3051(8) 0.6585(5) 0.7199(3) 0.106(2) Uani 1 1 d . . . . .
F5 F 0.4485(8) 0.5972(5) 0.7890(4) 0.112(3) Uani 1 1 d . . . . .
F6 F 0.3330(15) 0.6961(8) 0.8107(5) 0.225(8) Uani 1 1 d . . . . .
F10 F 0.6192(5) 0.2641(3) 0.5341(2) 0.0587(14) Uani 1 1 d . . . . .
F12 F 0.4025(6) 0.0079(3) 0.5512(3) 0.0772(19) Uani 1 1 d . . . . .
F22 F -0.1727(6) 0.1955(4) 0.3965(2) 0.0699(17) Uani 1 1 d . . . . .
F24 F 0.0566(7) 0.4494(4) 0.4006(2) 0.0784(19) Uani 1 1 d . . . . .
N1 N 0.0947(7) 0.1536(4) 0.5991(3) 0.0337(16) Uani 1 1 d . . . . .
N13 N 0.1956(6) 0.4005(4) 0.5781(3) 0.0322(15) Uani 1 1 d . . . . .
N25 N 0.2248(6) 0.2806(4) 0.6843(3) 0.0293(14) Uani 1 1 d . . . . .
N32 N -0.0100(6) 0.3275(4) 0.6351(3) 0.0308(15) Uani 1 1 d . . . . .
C2 C 0.1783(9) 0.0972(5) 0.5804(4) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.1428(10) 0.0114(5) 0.5736(5) 0.055(3) Uani 1 1 d . . . . .
H3 H 0.1994 -0.0285 0.5602 0.067 Uiso 1 1 calc R U . . .
C4 C 0.0258(11) -0.0147(6) 0.5864(5) 0.066(3) Uani 1 1 d . . . . .
H4 H -0.0006 -0.0724 0.5798 0.079 Uiso 1 1 calc R U . . .
C5 C -0.0537(10) 0.0410(5) 0.6086(5) 0.059(3) Uani 1 1 d . . . . .
H5 H -0.1325 0.0224 0.6197 0.071 Uiso 1 1 calc R U . . .
C6 C -0.0142(9) 0.1263(5) 0.6141(4) 0.048(2) Uani 1 1 d . . . . .
H6 H -0.0680 0.1661 0.6293 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2958(9) 0.1362(5) 0.5664(4) 0.038(2) Uani 1 1 d . . . . .
C8 C 0.2989(8) 0.2273(4) 0.5693(3) 0.0346(19) Uani 1 1 d . . . . .
C9 C 0.4099(8) 0.2687(5) 0.5575(4) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.4135 0.3293 0.5579 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5122(8) 0.2234(5) 0.5455(4) 0.040(2) Uani 1 1 d . . . . .
C11 C 0.5130(10) 0.1345(6) 0.5431(4) 0.047(2) Uani 1 1 d . . . . .
H11 H 0.5861 0.1039 0.5347 0.057 Uiso 1 1 calc R U . . .
C12 C 0.4033(10) 0.0934(5) 0.5536(4) 0.046(2) Uani 1 1 d . . . . .
C14 C 0.1678(8) 0.4259(5) 0.5226(4) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.2129(9) 0.5040(5) 0.5062(4) 0.047(2) Uani 1 1 d . . . . .
H15 H 0.1955 0.5213 0.4670 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2819(10) 0.5551(6) 0.5466(5) 0.059(3) Uani 1 1 d . . . . .
H16 H 0.3150 0.6078 0.5355 0.070 Uiso 1 1 calc R U . . .
C17 C 0.3045(9) 0.5316(5) 0.6035(4) 0.049(2) Uani 1 1 d . . . . .
H17 H 0.3491 0.5685 0.6323 0.059 Uiso 1 1 calc R U . . .
C18 C 0.2608(8) 0.4537(5) 0.6173(4) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.2773 0.4362 0.6565 0.048 Uiso 1 1 calc R U . . .
C19 C 0.0850(9) 0.3654(5) 0.4849(4) 0.039(2) Uani 1 1 d . . . . .
C20 C 0.0557(8) 0.2889(5) 0.5126(3) 0.0338(19) Uani 1 1 d . . . . .
C21 C -0.0327(8) 0.2329(5) 0.4816(4) 0.040(2) Uani 1 1 d . . . . .
H21 H -0.0570 0.1822 0.4991 0.048 Uiso 1 1 calc R U . . .
C22 C -0.0851(10) 0.2512(6) 0.4251(4) 0.049(2) Uani 1 1 d . . . . .
C23 C -0.0537(10) 0.3223(6) 0.3967(4) 0.051(2) Uani 1 1 d . . . . .
H23 H -0.0881 0.3323 0.3573 0.062 Uiso 1 1 calc R U . . .
C24 C 0.0297(10) 0.3775(6) 0.4283(4) 0.050(2) Uani 1 1 d . . . . .
C26 C 0.1507(8) 0.3146(5) 0.7199(3) 0.0323(19) Uani 1 1 d . . . . .
C27 C 0.1958(8) 0.3183(5) 0.7783(4) 0.037(2) Uani 1 1 d . . . . .
H27 H 0.1419 0.3434 0.8023 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3155(8) 0.2871(5) 0.8032(4) 0.036(2) Uani 1 1 d . . . . .
C29 C 0.3894(8) 0.2517(5) 0.7654(4) 0.037(2) Uani 1 1 d . . . . .
H29 H 0.4730 0.2288 0.7800 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3429(8) 0.2494(5) 0.7068(4) 0.0343(19) Uani 1 1 d . . . . .
H30 H 0.3956 0.2253 0.6819 0.041 Uiso 1 1 calc R U . . .
C31 C 0.0217(8) 0.3451(5) 0.6918(3) 0.0324(18) Uani 1 1 d . . . . .
C33 C -0.1308(8) 0.3463(5) 0.6092(4) 0.038(2) Uani 1 1 d . . . . .
H33 H -0.1555 0.3325 0.5696 0.045 Uiso 1 1 calc R U . . .
C34 C -0.2201(9) 0.3840(5) 0.6362(4) 0.038(2) Uani 1 1 d . . . . .
H34 H -0.3053 0.3945 0.6156 0.046 Uiso 1 1 calc R U . . .
C35 C -0.1893(9) 0.4073(5) 0.6932(4) 0.040(2) Uani 1 1 d . . . . .
C36 C -0.0645(9) 0.3855(5) 0.7208(4) 0.039(2) Uani 1 1 d . . . . .
H36 H -0.0384 0.3989 0.7604 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3655(9) 0.2894(5) 0.8675(3) 0.039(2) Uani 1 1 d . . . . .
C38 C 0.4924(14) 0.3329(14) 0.8791(5) 0.148(8) Uani 1 1 d . . . . .
H38A H 0.5166 0.3437 0.9205 0.178 Uiso 1 1 calc R U . . .
H38B H 0.4864 0.3872 0.8583 0.178 Uiso 1 1 calc R U . . .
H38C H 0.5586 0.2968 0.8663 0.178 Uiso 1 1 calc R U . . .
C39 C 0.3830(17) 0.1958(8) 0.8903(5) 0.103(5) Uani 1 1 d . . . . .
H39A H 0.4104 0.1965 0.9322 0.124 Uiso 1 1 calc R U . . .
H39B H 0.4494 0.1670 0.8725 0.124 Uiso 1 1 calc R U . . .
H39C H 0.3001 0.1652 0.8806 0.124 Uiso 1 1 calc R U . . .
C40 C 0.2728(14) 0.3288(10) 0.9012(5) 0.095(4) Uani 1 1 d . . . . .
H40A H 0.2595 0.3889 0.8902 0.114 Uiso 1 1 calc R U . . .
H40B H 0.3086 0.3250 0.9423 0.114 Uiso 1 1 calc R U . . .
H40C H 0.1893 0.2986 0.8932 0.114 Uiso 1 1 calc R U . . .
C41 C -0.2835(9) 0.4535(5) 0.7253(4) 0.042(2) Uani 1 1 d . . . . .
C42 C -0.2900(16) 0.4095(12) 0.7808(6) 0.128(6) Uani 1 1 d . . . . .
H42A H -0.2960 0.3477 0.7744 0.153 Uiso 1 1 calc R U . . .
H42B H -0.3669 0.4292 0.7957 0.153 Uiso 1 1 calc R U . . .
H42C H -0.2113 0.4226 0.8087 0.153 Uiso 1 1 calc R U . . .
C43 C -0.4080(17) 0.4686(17) 0.6895(7) 0.203(13) Uani 1 1 d . . . . .
H43A H -0.4496 0.4140 0.6775 0.244 Uiso 1 1 calc R U . . .
H43B H -0.3956 0.5012 0.6554 0.244 Uiso 1 1 calc R U . . .
H43C H -0.4636 0.5011 0.7112 0.244 Uiso 1 1 calc R U . . .
C44 C -0.2232(15) 0.5394(8) 0.7452(7) 0.114(5) Uani 1 1 d . . . . .
H44A H -0.2775 0.5678 0.7695 0.136 Uiso 1 1 calc R U . . .
H44B H -0.2179 0.5752 0.7117 0.136 Uiso 1 1 calc R U . . .
H44C H -0.1356 0.5304 0.7673 0.136 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 2.005(8) . ?
Ir1 C20 2.013(8) . ?
Ir1 N1 2.035(6) . ?
Ir1 N13 2.043(6) . ?
Ir1 N25 2.126(6) . ?
Ir1 N32 2.127(6) . ?
P1 F3 1.503(9) . ?
P1 F2 1.530(10) . ?
P1 F6 1.545(12) . ?
P1 F1 1.554(10) . ?
P1 F5 1.557(8) . ?
P1 F4 1.578(8) . ?
F10 C10 1.352(9) . ?
F12 C12 1.341(9) . ?
F22 C22 1.357(11) . ?
F24 C24 1.358(10) . ?
N1 C6 1.318(11) . ?
N1 C2 1.368(10) . ?
N13 C18 1.340(10) . ?
N13 C14 1.352(10) . ?
N25 C30 1.345(10) . ?
N25 C26 1.347(10) . ?
N32 C33 1.333(10) . ?
N32 C31 1.352(10) . ?
C2 C3 1.397(12) . ?
C2 C7 1.457(12) . ?
C3 C4 1.369(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.384(12) . ?
C7 C8 1.431(10) . ?
C8 C9 1.396(12) . ?
C9 C10 1.353(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(12) . ?
C11 C12 1.372(13) . ?
C11 H11 0.9500 . ?
C14 C15 1.391(11) . ?
C14 C19 1.473(12) . ?
C15 C16 1.353(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.363(11) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.373(12) . ?
C19 C20 1.425(11) . ?
C20 C21 1.386(11) . ?
C21 C22 1.380(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(14) . ?
C23 C24 1.354(13) . ?
C23 H23 0.9500 . ?
C26 C27 1.379(11) . ?
C26 C31 1.472(11) . ?
C27 C28 1.373(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(12) . ?
C28 C37 1.518(12) . ?
C29 C30 1.385(11) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.375(11) . ?
C33 C34 1.352(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(12) . ?
C35 C41 1.524(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.471(15) . ?
C37 C40 1.488(14) . ?
C37 C39 1.562(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.439(17) . ?
C41 C42 1.494(16) . ?
C41 C44 1.526(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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 C20 89.3(3) . . ?
C8 Ir1 N1 81.0(3) . . ?
C20 Ir1 N1 92.5(3) . . ?
C8 Ir1 N13 93.2(3) . . ?
C20 Ir1 N13 80.0(3) . . ?
N1 Ir1 N13 170.6(2) . . ?
C8 Ir1 N25 95.7(3) . . ?
C20 Ir1 N25 174.0(3) . . ?
N1 Ir1 N25 91.6(2) . . ?
N13 Ir1 N25 96.3(2) . . ?
C8 Ir1 N32 171.6(3) . . ?
C20 Ir1 N32 98.8(3) . . ?
N1 Ir1 N32 96.6(3) . . ?
N13 Ir1 N32 90.1(2) . . ?
N25 Ir1 N32 76.2(3) . . ?
F3 P1 F2 95.8(10) . . ?
F3 P1 F6 176.8(9) . . ?
F2 P1 F6 86.5(9) . . ?
F3 P1 F1 89.6(7) . . ?
F2 P1 F1 94.4(6) . . ?
F6 P1 F1 92.5(7) . . ?
F3 P1 F5 93.4(8) . . ?
F2 P1 F5 170.7(9) . . ?
F6 P1 F5 84.3(6) . . ?
F1 P1 F5 87.1(5) . . ?
F3 P1 F4 88.5(5) . . ?
F2 P1 F4 88.0(6) . . ?
F6 P1 F4 89.2(7) . . ?
F1 P1 F4 177.1(6) . . ?
F5 P1 F4 90.7(4) . . ?
C6 N1 C2 120.2(7) . . ?
C6 N1 Ir1 123.9(6) . . ?
C2 N1 Ir1 115.8(5) . . ?
C18 N13 C14 119.0(7) . . ?
C18 N13 Ir1 124.3(5) . . ?
C14 N13 Ir1 116.6(5) . . ?
C30 N25 C26 118.8(7) . . ?
C30 N25 Ir1 124.6(5) . . ?
C26 N25 Ir1 116.5(5) . . ?
C33 N32 C31 117.2(7) . . ?
C33 N32 Ir1 126.7(5) . . ?
C31 N32 Ir1 116.0(5) . . ?
N1 C2 C3 119.3(8) . . ?
N1 C2 C7 114.2(7) . . ?
C3 C2 C7 126.4(8) . . ?
C4 C3 C2 119.4(9) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 121.1(8) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 117.3(9) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
N1 C6 C5 122.6(9) . . ?
N1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C12 C7 C8 118.8(8) . . ?
C12 C7 C2 126.2(7) . . ?
C8 C7 C2 114.9(7) . . ?
C9 C8 C7 117.9(7) . . ?
C9 C8 Ir1 128.0(5) . . ?
C7 C8 Ir1 113.9(6) . . ?
C10 C9 C8 120.5(7) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
F10 C10 C9 120.0(7) . . ?
F10 C10 C11 117.0(8) . . ?
C9 C10 C11 123.0(8) . . ?
C12 C11 C10 116.8(8) . . ?
C12 C11 H11 121.6 . . ?
C10 C11 H11 121.6 . . ?
F12 C12 C11 117.5(8) . . ?
F12 C12 C7 119.6(8) . . ?
C11 C12 C7 122.9(8) . . ?
N13 C14 C15 120.2(8) . . ?
N13 C14 C19 113.6(7) . . ?
C15 C14 C19 126.2(8) . . ?
C16 C15 C14 119.3(8) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 120.8(8) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 117.8(9) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
N13 C18 C17 122.8(8) . . ?
N13 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C24 C19 C20 118.4(8) . . ?
C24 C19 C14 127.0(7) . . ?
C20 C19 C14 114.5(7) . . ?
C21 C20 C19 117.9(7) . . ?
C21 C20 Ir1 127.6(6) . . ?
C19 C20 Ir1 114.4(6) . . ?
C22 C21 C20 119.5(8) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
F22 C22 C23 118.5(9) . . ?
F22 C22 C21 117.8(9) . . ?
C23 C22 C21 123.7(9) . . ?
C24 C23 C22 115.7(8) . . ?
C24 C23 H23 122.2 . . ?
C22 C23 H23 122.2 . . ?
C23 C24 F24 115.5(8) . . ?
C23 C24 C19 124.7(8) . . ?
F24 C24 C19 119.7(9) . . ?
N25 C26 C27 120.6(7) . . ?
N25 C26 C31 115.2(7) . . ?
C27 C26 C31 124.3(7) . . ?
C28 C27 C26 122.6(8) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C29 115.5(8) . . ?
C27 C28 C37 123.2(7) . . ?
C29 C28 C37 121.3(8) . . ?
C30 C29 C28 121.0(8) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
N25 C30 C29 121.5(8) . . ?
N25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
N32 C31 C36 121.3(7) . . ?
N32 C31 C26 115.3(7) . . ?
C36 C31 C26 123.3(7) . . ?
N32 C33 C34 123.6(8) . . ?
N32 C33 H33 118.2 . . ?
C34 C33 H33 118.2 . . ?
C33 C34 C35 120.9(8) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 115.7(8) . . ?
C34 C35 C41 123.4(8) . . ?
C36 C35 C41 121.0(8) . . ?
C31 C36 C35 121.1(8) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C40 110.7(11) . . ?
C38 C37 C28 109.8(8) . . ?
C40 C37 C28 113.7(8) . . ?
C38 C37 C39 108.9(12) . . ?
C40 C37 C39 104.7(10) . . ?
C28 C37 C39 108.8(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C42 114.7(13) . . ?
C43 C41 C35 112.4(8) . . ?
C42 C41 C35 110.3(8) . . ?
C43 C41 C44 108.5(13) . . ?
C42 C41 C44 102.4(11) . . ?
C35 C41 C44 107.9(9) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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 4.4(12) . . . . ?
Ir1 N1 C2 C3 -170.7(7) . . . . ?
C6 N1 C2 C7 -178.8(8) . . . . ?
Ir1 N1 C2 C7 6.1(9) . . . . ?
N1 C2 C3 C4 -0.7(14) . . . . ?
C7 C2 C3 C4 -177.1(9) . . . . ?
C2 C3 C4 C5 -3.4(17) . . . . ?
C3 C4 C5 C6 3.9(17) . . . . ?
C2 N1 C6 C5 -4.0(14) . . . . ?
Ir1 N1 C6 C5 170.6(8) . . . . ?
C4 C5 C6 N1 -0.1(16) . . . . ?
N1 C2 C7 C12 171.4(8) . . . . ?
C3 C2 C7 C12 -12.1(15) . . . . ?
N1 C2 C7 C8 -5.6(11) . . . . ?
C3 C2 C7 C8 170.9(9) . . . . ?
C12 C7 C8 C9 1.6(12) . . . . ?
C2 C7 C8 C9 178.8(8) . . . . ?
C12 C7 C8 Ir1 -174.8(7) . . . . ?
C2 C7 C8 Ir1 2.5(9) . . . . ?
C7 C8 C9 C10 -1.9(12) . . . . ?
Ir1 C8 C9 C10 173.8(6) . . . . ?
C8 C9 C10 F10 180.0(7) . . . . ?
C8 C9 C10 C11 1.0(14) . . . . ?
F10 C10 C11 C12 -178.7(8) . . . . ?
C9 C10 C11 C12 0.3(14) . . . . ?
C10 C11 C12 F12 179.7(8) . . . . ?
C10 C11 C12 C7 -0.6(14) . . . . ?
C8 C7 C12 F12 179.4(8) . . . . ?
C2 C7 C12 F12 2.5(14) . . . . ?
C8 C7 C12 C11 -0.3(14) . . . . ?
C2 C7 C12 C11 -177.2(9) . . . . ?
C18 N13 C14 C15 3.7(12) . . . . ?
Ir1 N13 C14 C15 -172.9(6) . . . . ?
C18 N13 C14 C19 -174.3(7) . . . . ?
Ir1 N13 C14 C19 9.1(9) . . . . ?
N13 C14 C15 C16 -1.7(13) . . . . ?
C19 C14 C15 C16 176.0(9) . . . . ?
C14 C15 C16 C17 -1.8(15) . . . . ?
C15 C16 C17 C18 3.2(15) . . . . ?
C14 N13 C18 C17 -2.2(12) . . . . ?
Ir1 N13 C18 C17 174.1(7) . . . . ?
C16 C17 C18 N13 -1.2(14) . . . . ?
N13 C14 C19 C24 172.6(8) . . . . ?
C15 C14 C19 C24 -5.2(15) . . . . ?
N13 C14 C19 C20 -3.7(10) . . . . ?
C15 C14 C19 C20 178.5(8) . . . . ?
C24 C19 C20 C21 -3.3(12) . . . . ?
C14 C19 C20 C21 173.4(8) . . . . ?
C24 C19 C20 Ir1 179.9(7) . . . . ?
C14 C19 C20 Ir1 -3.4(9) . . . . ?
C19 C20 C21 C22 2.2(12) . . . . ?
Ir1 C20 C21 C22 178.5(7) . . . . ?
C20 C21 C22 F22 -179.1(8) . . . . ?
C20 C21 C22 C23 0.9(14) . . . . ?
F22 C22 C23 C24 177.1(8) . . . . ?
C21 C22 C23 C24 -2.9(14) . . . . ?
C22 C23 C24 F24 -177.5(8) . . . . ?
C22 C23 C24 C19 1.7(14) . . . . ?
C20 C19 C24 C23 1.3(14) . . . . ?
C14 C19 C24 C23 -174.9(9) . . . . ?
C20 C19 C24 F24 -179.5(8) . . . . ?
C14 C19 C24 F24 4.3(14) . . . . ?
C30 N25 C26 C27 0.8(10) . . . . ?
Ir1 N25 C26 C27 180.0(6) . . . . ?
C30 N25 C26 C31 -178.4(6) . . . . ?
Ir1 N25 C26 C31 0.8(8) . . . . ?
N25 C26 C27 C28 -0.9(12) . . . . ?
C31 C26 C27 C28 178.2(7) . . . . ?
C26 C27 C28 C29 0.4(11) . . . . ?
C26 C27 C28 C37 -178.9(7) . . . . ?
C27 C28 C29 C30 0.3(11) . . . . ?
C37 C28 C29 C30 179.6(7) . . . . ?
C26 N25 C30 C29 -0.1(11) . . . . ?
Ir1 N25 C30 C29 -179.2(6) . . . . ?
C28 C29 C30 N25 -0.5(12) . . . . ?
C33 N32 C31 C36 -3.9(10) . . . . ?
Ir1 N32 C31 C36 172.6(6) . . . . ?
C33 N32 C31 C26 173.5(6) . . . . ?
Ir1 N32 C31 C26 -10.0(8) . . . . ?
N25 C26 C31 N32 6.1(9) . . . . ?
C27 C26 C31 N32 -173.1(7) . . . . ?
N25 C26 C31 C36 -176.6(7) . . . . ?
C27 C26 C31 C36 4.2(12) . . . . ?
C31 N32 C33 C34 2.1(11) . . . . ?
Ir1 N32 C33 C34 -174.0(6) . . . . ?
N32 C33 C34 C35 1.5(12) . . . . ?
C33 C34 C35 C36 -3.1(12) . . . . ?
C33 C34 C35 C41 177.1(7) . . . . ?
N32 C31 C36 C35 2.2(12) . . . . ?
C26 C31 C36 C35 -174.9(7) . . . . ?
C34 C35 C36 C31 1.3(11) . . . . ?
C41 C35 C36 C31 -178.9(7) . . . . ?
C27 C28 C37 C38 -124.8(12) . . . . ?
C29 C28 C37 C38 55.9(13) . . . . ?
C27 C28 C37 C40 -0.2(13) . . . . ?
C29 C28 C37 C40 -179.4(9) . . . . ?
C27 C28 C37 C39 116.1(10) . . . . ?
C29 C28 C37 C39 -63.2(11) . . . . ?
C34 C35 C41 C43 0.9(17) . . . . ?
C36 C35 C41 C43 -178.9(14) . . . . ?
C34 C35 C41 C42 130.2(11) . . . . ?
C36 C35 C41 C42 -49.5(13) . . . . ?
C34 C35 C41 C44 -118.6(10) . . . . ?
C36 C35 C41 C44 61.6(11) . . . . ?

#==============================================================================
# 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'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1440898'
_audit_update_record             
;
2015-12-07 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;
_audit_creation_date             2015-03-31
_audit_creation_method           'by CrystalStructure 4.1'

# start Validation Reply Form
_vrf_PLAT602_2                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: They are likely occupied by highly disordered
 solvent molecules.  Patterns of electron-density peaks suggested 
 further molecules of diisopropyl ether, but these could not be
 successfully modelled.
;
_vrf_PLAT971_2                   
;
PROBLEM: Check Calcd Residual Density 1.15A From Ir1 4.01 eA-3
RESPONSE: All crystals of this complex were low quality and did not 
 diffract well.  The best available sample was chosen.  These peaks
 are likely not statistically significant anyway, given the electron
 density of the iridium.
;
_vrf_PLAT973_2                   
;
PROBLEM: Check Calcd Positive Residual Density on Ir1 2.50 eA-3
RESPONSE: All crystals of this complex were low quality and did not 
 diffract well.  The best available sample was chosen.  These peaks
 are likely not statistically significant anyway, given the electron
 density of the iridium.
;

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

_chemical_formula_sum            'C64 H70 F10 Ir N4 O P'
_chemical_formula_moiety         'C58 H56 F4 Ir N4, F6 P, C6 H14 O'
_chemical_formula_weight         1324.46
_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                   11.239(4)
_cell_length_b                   16.275(5)
_cell_length_c                   20.538(6)
_cell_angle_alpha                112.85(2)
_cell_angle_beta                 94.28(2)
_cell_angle_gamma                98.581(18)
_cell_volume                     3387(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2723
_cell_measurement_theta_min      19.40
_cell_measurement_theta_max      46.90
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344.00
_exptl_absorpt_coefficient_mu    4.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_T_max  0.956

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            34115
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_theta_max         68.598
_diffrn_reflns_theta_min         2.975
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             11900
_reflns_number_gt                9353
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.1060
_refine_ls_wR_factor_ref         0.3111
_refine_ls_wR_factor_gt          0.2923
_refine_ls_number_restraints     39
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11900
_refine_ls_number_parameters     730
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1716P)²+19.7252P] 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         3.65
_refine_diff_density_min         -1.53
_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 0.0181 0.0091
;
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 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -4.7710 6.5667
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
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 0.08184(4) 0.17446(3) 0.23587(2) 0.0582(2) Uani 1 1 d . . . . .
P1 P 0.3715(4) 0.7085(3) 0.6135(2) 0.0868(12) Uani 1 1 d . . . . .
F1 F 0.5104(10) 0.7145(10) 0.6029(6) 0.134(5) Uani 1 1 d . . . . .
F2 F 0.3462(15) 0.7572(10) 0.5630(8) 0.143(5) Uani 1 1 d . . . . .
F3 F 0.3399(10) 0.6152(8) 0.5440(5) 0.106(3) Uani 1 1 d . . . . .
F4 F 0.2317(9) 0.6950(8) 0.6215(5) 0.104(3) Uani 1 1 d . . . . .
F5 F 0.3894(11) 0.6486(10) 0.6587(6) 0.118(4) Uani 1 1 d . . . . .
F6 F 0.4013(14) 0.7973(9) 0.6840(8) 0.157(6) Uani 1 1 d . . . . .
F10 F -0.3783(8) -0.0202(8) 0.1707(6) 0.111(4) Uani 1 1 d . . . . .
F12 F -0.0646(11) -0.1667(8) 0.1941(8) 0.128(4) Uani 1 1 d . . . . .
F31 F 0.2512(7) -0.0051(6) -0.0104(4) 0.079(2) Uani 1 1 d . . . . .
F33 F -0.0385(8) 0.1671(7) -0.0195(4) 0.087(2) Uani 1 1 d . . . . .
O71 O 0.084(2) 0.5606(15) 0.1173(12) 0.176(7) Uani 1 1 d . U . . .
N1 N 0.1818(10) 0.0868(8) 0.2499(5) 0.063(3) Uani 1 1 d . . . . .
N22 N -0.0348(9) 0.2416(7) 0.2046(5) 0.063(3) Uani 1 1 d . . . . .
N43 N 0.2222(8) 0.2916(6) 0.2737(5) 0.053(2) Uani 1 1 d . . . . .
N50 N 0.0703(9) 0.2381(7) 0.3468(5) 0.057(2) Uani 1 1 d . . . . .
C2 C 0.1209(13) -0.0029(9) 0.2258(7) 0.066(3) Uani 1 1 d . . . . .
C3 C 0.1817(15) -0.0700(10) 0.2178(8) 0.076(4) Uani 1 1 d . . . . .
H3 H 0.1372 -0.1303 0.2028 0.091 Uiso 1 1 calc R U . . .
C4 C 0.3092(14) -0.0543(10) 0.2310(8) 0.074(4) Uani 1 1 d . . . . .
C5 C 0.3695(14) 0.0361(10) 0.2590(7) 0.072(3) Uani 1 1 d . . . . .
H5 H 0.4552 0.0515 0.2725 0.087 Uiso 1 1 calc R U . . .
C6 C 0.3022(12) 0.1029(9) 0.2666(7) 0.066(3) Uani 1 1 d . . . . .
H6 H 0.3445 0.1641 0.2850 0.079 Uiso 1 1 calc R U . . .
C7 C -0.0113(12) -0.0124(9) 0.2104(7) 0.065(3) Uani 1 1 d . . . . .
C8 C -0.0511(12) 0.0689(11) 0.2135(7) 0.070(3) Uani 1 1 d . . . . .
C9 C -0.1774(11) 0.0678(10) 0.2016(7) 0.064(3) Uani 1 1 d . . . . .
H9 H -0.2073 0.1206 0.2049 0.077 Uiso 1 1 calc R U . . .
C10 C -0.2580(15) -0.0178(12) 0.1842(9) 0.086(5) Uani 1 1 d . . . . .
C11 C -0.2222(15) -0.0940(13) 0.1807(9) 0.089(5) Uani 1 1 d . . . . .
H11 H -0.2793 -0.1485 0.1697 0.106 Uiso 1 1 calc R U . . .
C12 C -0.0967(16) -0.0902(11) 0.1940(9) 0.081(4) Uani 1 1 d . . . . .
C13 C 0.3789(15) -0.1322(10) 0.2127(9) 0.077(4) Uani 1 1 d . . . . .
C14 C 0.418(2) -0.1590(14) 0.2666(12) 0.116(7) Uani 1 1 d . . . . .
C15 C 0.486(2) -0.2294(17) 0.2454(15) 0.129(8) Uani 1 1 d . . . . .
H15 H 0.5154 -0.2497 0.2800 0.154 Uiso 1 1 calc R U . . .
C16 C 0.510(2) -0.2691(13) 0.1772(13) 0.104(6) Uani 1 1 d . . . . .
C17 C 0.4735(17) -0.2397(11) 0.1302(10) 0.089(5) Uani 1 1 d . . . . .
H17 H 0.4950 -0.2655 0.0836 0.107 Uiso 1 1 calc R U . . .
C18 C 0.4036(14) -0.1716(10) 0.1449(8) 0.079(4) Uani 1 1 d . . . . .
C19 C 0.390(3) -0.122(3) 0.3384(13) 0.179(15) Uani 1 1 d . . . . .
H19A H 0.4266 -0.1507 0.3664 0.215 Uiso 1 1 calc R U . . .
H19B H 0.4217 -0.0561 0.3604 0.215 Uiso 1 1 calc R U . . .
H19C H 0.3011 -0.1329 0.3372 0.215 Uiso 1 1 calc R U . . .
C20 C 0.589(3) -0.3407(17) 0.1631(18) 0.148(10) Uani 1 1 d . . . . .
H20A H 0.6051 -0.3519 0.2062 0.177 Uiso 1 1 calc R U . . .
H20B H 0.5464 -0.3973 0.1238 0.177 Uiso 1 1 calc R U . . .
H20C H 0.6661 -0.3193 0.1501 0.177 Uiso 1 1 calc R U . . .
C21 C 0.3605(18) -0.1423(16) 0.0890(9) 0.107(6) Uani 1 1 d . . . . .
H21A H 0.3868 -0.1781 0.0438 0.129 Uiso 1 1 calc R U . . .
H21B H 0.2715 -0.1515 0.0828 0.129 Uiso 1 1 calc R U . . .
H21C H 0.3947 -0.0777 0.1033 0.129 Uiso 1 1 calc R U . . .
C23 C -0.0593(10) 0.2177(8) 0.1330(6) 0.054(3) Uani 1 1 d . . . . .
C24 C -0.1586(12) 0.2390(9) 0.1054(6) 0.065(3) Uani 1 1 d . . . . .
H24 H -0.1751 0.2210 0.0552 0.077 Uiso 1 1 calc R U . . .
C25 C -0.2376(12) 0.2872(9) 0.1495(7) 0.068(3) Uani 1 1 d . . . . .
C26 C -0.2049(13) 0.3149(9) 0.2229(7) 0.071(4) Uani 1 1 d . . . . .
H26 H -0.2520 0.3497 0.2557 0.086 Uiso 1 1 calc R U . . .
C27 C -0.1039(12) 0.2912(9) 0.2470(7) 0.069(3) Uani 1 1 d . . . . .
H27 H -0.0822 0.3116 0.2971 0.083 Uiso 1 1 calc R U . . .
C28 C 0.0246(11) 0.1613(8) 0.0924(6) 0.058(3) Uani 1 1 d . . . . .
C29 C 0.0989(11) 0.1297(8) 0.1311(5) 0.054(3) Uani 1 1 d . . . . .
C30 C 0.1773(11) 0.0720(8) 0.0956(6) 0.061(3) Uani 1 1 d . . . . .
H30 H 0.2285 0.0490 0.1205 0.073 Uiso 1 1 calc R U . . .
C31 C 0.1773(12) 0.0499(8) 0.0228(6) 0.063(3) Uani 1 1 d . . . . .
C32 C 0.1074(12) 0.0820(9) -0.0156(7) 0.067(3) Uani 1 1 d . . . . .
H32 H 0.1124 0.0681 -0.0646 0.080 Uiso 1 1 calc R U . . .
C33 C 0.0300(11) 0.1351(9) 0.0199(6) 0.064(3) Uani 1 1 d . . . . .
C34 C -0.3542(13) 0.3005(10) 0.1200(7) 0.072(4) Uani 1 1 d . . . . .
C35 C -0.4572(14) 0.2311(11) 0.0969(7) 0.076(4) Uani 1 1 d . . . . .
C36 C -0.5623(14) 0.2427(11) 0.0694(8) 0.080(4) Uani 1 1 d . . . . .
H36 H -0.6325 0.1962 0.0572 0.096 Uiso 1 1 calc R U . . .
C37 C -0.5716(16) 0.3212(13) 0.0580(9) 0.092(5) Uani 1 1 d . . . . .
C38 C -0.4690(15) 0.3917(11) 0.0821(10) 0.087(4) Uani 1 1 d . . . . .
H38 H -0.4738 0.4473 0.0780 0.104 Uiso 1 1 calc R U . . .
C39 C -0.3591(14) 0.3806(11) 0.1124(9) 0.083(4) Uani 1 1 d . . . . .
C40 C -0.4514(17) 0.1443(12) 0.1072(11) 0.095(5) Uani 1 1 d . . . . .
H40A H -0.3686 0.1470 0.1277 0.114 Uiso 1 1 calc R U . . .
H40B H -0.5083 0.1378 0.1396 0.114 Uiso 1 1 calc R U . . .
H40C H -0.4735 0.0921 0.0610 0.114 Uiso 1 1 calc R U . . .
C41 C -0.6927(18) 0.3289(16) 0.0267(14) 0.122(7) Uani 1 1 d . . . . .
H41A H -0.6852 0.3870 0.0220 0.146 Uiso 1 1 calc R U . . .
H41B H -0.7189 0.2788 -0.0204 0.146 Uiso 1 1 calc R U . . .
H41C H -0.7530 0.3258 0.0583 0.146 Uiso 1 1 calc R U . . .
C42 C -0.2521(16) 0.4583(11) 0.1370(11) 0.095(5) Uani 1 1 d . . . . .
H42A H -0.2747 0.5083 0.1267 0.114 Uiso 1 1 calc R U . . .
H42B H -0.2278 0.4792 0.1886 0.114 Uiso 1 1 calc R U . . .
H42C H -0.1841 0.4381 0.1120 0.114 Uiso 1 1 calc R U . . .
C44 C 0.2313(11) 0.3503(8) 0.3417(6) 0.059(3) Uani 1 1 d . . . . .
C45 C 0.3123(11) 0.4325(9) 0.3698(6) 0.061(3) Uani 1 1 d . . . . .
H45 H 0.3136 0.4735 0.4178 0.073 Uiso 1 1 calc R U . . .
C46 C 0.3911(11) 0.4553(9) 0.3285(6) 0.062(3) Uani 1 1 d . . . . .
C47 C 0.3835(12) 0.3960(9) 0.2581(7) 0.066(3) Uani 1 1 d . . . . .
H47 H 0.4341 0.4105 0.2275 0.079 Uiso 1 1 calc R U . . .
C48 C 0.2995(11) 0.3143(8) 0.2330(7) 0.062(3) Uani 1 1 d . . . . .
H48 H 0.2962 0.2725 0.1850 0.075 Uiso 1 1 calc R U . . .
C49 C 0.1434(11) 0.3209(10) 0.3846(6) 0.060(3) Uani 1 1 d . . . . .
C51 C -0.0104(13) 0.2061(9) 0.3802(6) 0.069(3) Uani 1 1 d . . . . .
H51 H -0.0609 0.1479 0.3545 0.082 Uiso 1 1 calc R U . . .
C52 C -0.0227(13) 0.2535(10) 0.4492(7) 0.072(3) Uani 1 1 d . . . . .
H52 H -0.0828 0.2288 0.4703 0.086 Uiso 1 1 calc R U . . .
C53 C 0.0528(12) 0.3395(10) 0.4905(7) 0.067(3) Uani 1 1 d . . . . .
C54 C 0.1362(11) 0.3705(9) 0.4548(6) 0.063(3) Uani 1 1 d . . . . .
H54 H 0.1894 0.4276 0.4796 0.075 Uiso 1 1 calc R U . . .
C55 C 0.4792(12) 0.5475(9) 0.3588(7) 0.067(3) Uani 1 1 d . . . . .
C56 C 0.4015(15) 0.6247(11) 0.3733(11) 0.095(5) Uani 1 1 d . . . . .
H56A H 0.4561 0.6842 0.3927 0.114 Uiso 1 1 calc R U . . .
H56B H 0.3534 0.6158 0.3285 0.114 Uiso 1 1 calc R U . . .
H56C H 0.3469 0.6218 0.4077 0.114 Uiso 1 1 calc R U . . .
C57 C 0.5678(14) 0.5532(12) 0.3061(8) 0.084(4) Uani 1 1 d . . . . .
H57A H 0.6228 0.6126 0.3268 0.100 Uiso 1 1 calc R U . . .
H57B H 0.6152 0.5050 0.2970 0.100 Uiso 1 1 calc R U . . .
H57C H 0.5215 0.5457 0.2611 0.100 Uiso 1 1 calc R U . . .
C58 C 0.5511(13) 0.5624(11) 0.4306(7) 0.076(4) Uani 1 1 d . . . . .
H58A H 0.6072 0.6213 0.4497 0.092 Uiso 1 1 calc R U . . .
H58B H 0.4945 0.5616 0.4645 0.092 Uiso 1 1 calc R U . . .
H58C H 0.5975 0.5139 0.4233 0.092 Uiso 1 1 calc R U . . .
C59 C 0.0374(13) 0.3893(10) 0.5668(7) 0.073(4) Uani 1 1 d . . . . .
C60 C -0.0918(16) 0.3934(17) 0.5745(10) 0.115(7) Uani 1 1 d . . . . .
H60A H -0.0988 0.4263 0.6249 0.138 Uiso 1 1 calc R U . . .
H60B H -0.1225 0.4249 0.5466 0.138 Uiso 1 1 calc R U . . .
H60C H -0.1397 0.3315 0.5570 0.138 Uiso 1 1 calc R U . . .
C61 C 0.114(2) 0.4847(14) 0.5979(10) 0.116(8) Uani 1 1 d . . . . .
H61A H 0.1991 0.4815 0.5927 0.139 Uiso 1 1 calc R U . . .
H61B H 0.0849 0.5197 0.5726 0.139 Uiso 1 1 calc R U . . .
H61C H 0.1065 0.5145 0.6487 0.139 Uiso 1 1 calc R U . . .
C62 C 0.082(2) 0.3411(17) 0.6113(9) 0.115(7) Uani 1 1 d . . . . .
H62A H 0.1675 0.3376 0.6071 0.138 Uiso 1 1 calc R U . . .
H62B H 0.0740 0.3751 0.6614 0.138 Uiso 1 1 calc R U . . .
H62C H 0.0331 0.2796 0.5941 0.138 Uiso 1 1 calc R U . . .
C71 C 0.146(3) 0.571(2) 0.1830(17) 0.158(8) Uani 1 1 d . U . . .
H71 H 0.2350 0.5811 0.1806 0.190 Uiso 1 1 calc R U . . .
C72 C 0.111(3) 0.483(2) 0.1967(18) 0.168(9) Uani 1 1 d . U . . .
H72A H 0.1549 0.4917 0.2425 0.201 Uiso 1 1 calc R U . . .
H72B H 0.0231 0.4709 0.1977 0.201 Uiso 1 1 calc R U . . .
H72C H 0.1326 0.4316 0.1583 0.201 Uiso 1 1 calc R U . . .
C73 C 0.117(4) 0.662(3) 0.2441(19) 0.200(13) Uani 1 1 d . U . . .
H73A H 0.1585 0.6717 0.2907 0.240 Uiso 1 1 calc R U . . .
H73B H 0.1450 0.7147 0.2331 0.240 Uiso 1 1 calc R U . . .
H73C H 0.0287 0.6553 0.2451 0.240 Uiso 1 1 calc R U . . .
C74 C 0.134(5) 0.626(3) 0.087(2) 0.207(11) Uani 1 1 d . U . . .
H74 H 0.1747 0.6853 0.1260 0.249 Uiso 1 1 calc R U . . .
C75 C 0.237(5) 0.569(3) 0.040(3) 0.253(16) Uani 1 1 d . U . . .
H75A H 0.2987 0.5620 0.0730 0.304 Uiso 1 1 calc R U . . .
H75B H 0.1951 0.5085 0.0053 0.304 Uiso 1 1 calc R U . . .
H75C H 0.2763 0.6031 0.0149 0.304 Uiso 1 1 calc R U . . .
C76 C 0.044(4) 0.637(3) 0.043(2) 0.229(13) Uani 1 1 d . U . . .
H76A H 0.0792 0.6802 0.0236 0.275 Uiso 1 1 calc R U . . .
H76B H 0.0095 0.5783 0.0030 0.275 Uiso 1 1 calc R U . . .
H76C H -0.0210 0.6602 0.0698 0.275 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 1.978(14) . ?
Ir1 C29 2.020(10) . ?
Ir1 N1 2.032(12) . ?
Ir1 N22 2.043(12) . ?
Ir1 N43 2.121(9) . ?
Ir1 N50 2.128(9) . ?
P1 F2 1.564(16) . ?
P1 F6 1.568(12) . ?
P1 F4 1.583(11) . ?
P1 F1 1.586(11) . ?
P1 F3 1.596(11) . ?
P1 F5 1.608(13) . ?
F10 C10 1.351(19) . ?
F12 C12 1.35(2) . ?
F31 C31 1.337(14) . ?
F33 C33 1.369(17) . ?
O71 C71 1.41(3) . ?
O71 C74 1.48(4) . ?
N1 C6 1.332(17) . ?
N1 C2 1.392(17) . ?
N22 C27 1.325(16) . ?
N22 C23 1.361(15) . ?
N43 C44 1.336(14) . ?
N43 C48 1.358(17) . ?
N50 C51 1.339(16) . ?
N50 C49 1.363(16) . ?
C2 C3 1.34(2) . ?
C2 C7 1.47(2) . ?
C3 C4 1.40(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.39(2) . ?
C4 C13 1.53(2) . ?
C5 C6 1.38(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.38(2) . ?
C7 C8 1.44(2) . ?
C8 C9 1.418(19) . ?
C9 C10 1.44(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.34(3) . ?
C11 C12 1.40(2) . ?
C11 H11 0.9500 . ?
C13 C18 1.36(2) . ?
C13 C14 1.40(3) . ?
C14 C15 1.42(3) . ?
C14 C19 1.44(3) . ?
C15 C16 1.37(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.30(3) . ?
C16 C20 1.52(3) . ?
C17 C18 1.40(2) . ?
C17 H17 0.9500 . ?
C18 C21 1.48(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 C24 1.364(18) . ?
C23 C28 1.487(16) . ?
C24 C25 1.415(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.40(2) . ?
C25 C34 1.48(2) . ?
C26 C27 1.37(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.389(16) . ?
C28 C29 1.394(19) . ?
C29 C30 1.414(16) . ?
C30 C31 1.394(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.36(2) . ?
C32 C33 1.366(18) . ?
C32 H32 0.9500 . ?
C34 C39 1.38(2) . ?
C34 C35 1.40(2) . ?
C35 C36 1.34(2) . ?
C35 C40 1.52(2) . ?
C36 C37 1.40(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.40(2) . ?
C37 C41 1.50(3) . ?
C38 C39 1.41(2) . ?
C38 H38 0.9500 . ?
C39 C42 1.50(2) . ?
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 C45 1.382(18) . ?
C44 C49 1.517(17) . ?
C45 C46 1.378(18) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(17) . ?
C46 C55 1.536(17) . ?
C47 C48 1.394(18) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.367(17) . ?
C51 C52 1.355(18) . ?
C51 H51 0.9500 . ?
C52 C53 1.42(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(19) . ?
C53 C59 1.496(17) . ?
C54 H54 0.9500 . ?
C55 C58 1.540(19) . ?
C55 C57 1.54(2) . ?
C55 C56 1.58(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.48(2) . ?
C59 C62 1.52(3) . ?
C59 C61 1.52(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C71 C72 1.56(4) . ?
C71 C73 1.63(5) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C76 1.39(5) . ?
C74 C75 1.72(6) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 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 C29 89.3(5) . . ?
C8 Ir1 N1 81.2(6) . . ?
C29 Ir1 N1 91.9(5) . . ?
C8 Ir1 N22 90.9(5) . . ?
C29 Ir1 N22 80.4(5) . . ?
N1 Ir1 N22 169.0(4) . . ?
C8 Ir1 N43 172.7(4) . . ?
C29 Ir1 N43 97.9(4) . . ?
N1 Ir1 N43 97.8(4) . . ?
N22 Ir1 N43 90.9(4) . . ?
C8 Ir1 N50 96.6(5) . . ?
C29 Ir1 N50 173.0(4) . . ?
N1 Ir1 N50 92.8(4) . . ?
N22 Ir1 N50 95.7(4) . . ?
N43 Ir1 N50 76.2(4) . . ?
F2 P1 F6 95.5(10) . . ?
F2 P1 F4 89.5(7) . . ?
F6 P1 F4 91.4(7) . . ?
F2 P1 F1 92.3(8) . . ?
F6 P1 F1 92.0(8) . . ?
F4 P1 F1 176.0(8) . . ?
F2 P1 F3 87.1(8) . . ?
F6 P1 F3 177.2(9) . . ?
F4 P1 F3 87.7(6) . . ?
F1 P1 F3 88.8(6) . . ?
F2 P1 F5 173.9(8) . . ?
F6 P1 F5 90.3(9) . . ?
F4 P1 F5 88.2(6) . . ?
F1 P1 F5 89.6(8) . . ?
F3 P1 F5 87.0(7) . . ?
C71 O71 C74 116(2) . . ?
C6 N1 C2 117.1(12) . . ?
C6 N1 Ir1 126.1(9) . . ?
C2 N1 Ir1 115.5(9) . . ?
C27 N22 C23 118.7(12) . . ?
C27 N22 Ir1 123.8(10) . . ?
C23 N22 Ir1 116.0(8) . . ?
C44 N43 C48 117.2(10) . . ?
C44 N43 Ir1 117.8(8) . . ?
C48 N43 Ir1 124.9(7) . . ?
C51 N50 C49 118.1(9) . . ?
C51 N50 Ir1 124.5(7) . . ?
C49 N50 Ir1 117.1(8) . . ?
C3 C2 N1 121.1(14) . . ?
C3 C2 C7 126.5(13) . . ?
N1 C2 C7 112.4(12) . . ?
C2 C3 C4 122.1(14) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 116.6(14) . . ?
C5 C4 C13 121.5(14) . . ?
C3 C4 C13 121.8(14) . . ?
C6 C5 C4 118.7(14) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
N1 C6 C5 124.2(13) . . ?
N1 C6 H6 117.9 . . ?
C5 C6 H6 117.9 . . ?
C12 C7 C8 119.2(14) . . ?
C12 C7 C2 126.0(14) . . ?
C8 C7 C2 114.8(11) . . ?
C9 C8 C7 119.2(13) . . ?
C9 C8 Ir1 126.2(12) . . ?
C7 C8 Ir1 114.6(10) . . ?
C8 C9 C10 116.5(15) . . ?
C8 C9 H9 121.7 . . ?
C10 C9 H9 121.7 . . ?
C11 C10 F10 118.3(15) . . ?
C11 C10 C9 124.8(16) . . ?
F10 C10 C9 116.9(16) . . ?
C10 C11 C12 117.3(15) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 H11 121.4 . . ?
F12 C12 C7 121.4(16) . . ?
F12 C12 C11 115.5(14) . . ?
C7 C12 C11 122.9(17) . . ?
C18 C13 C14 122.3(16) . . ?
C18 C13 C4 118.5(14) . . ?
C14 C13 C4 119.2(14) . . ?
C13 C14 C15 115.2(18) . . ?
C13 C14 C19 124.1(19) . . ?
C15 C14 C19 121(2) . . ?
C16 C15 C14 122(2) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C17 C16 C15 119.1(19) . . ?
C17 C16 C20 124(2) . . ?
C15 C16 C20 117(2) . . ?
C16 C17 C18 123.3(17) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C13 C18 C17 117.6(17) . . ?
C13 C18 C21 121.0(15) . . ?
C17 C18 C21 121.4(15) . . ?
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 C24 120.3(11) . . ?
N22 C23 C28 112.6(10) . . ?
C24 C23 C28 126.9(10) . . ?
C23 C24 C25 121.6(12) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 116.1(13) . . ?
C26 C25 C34 121.4(11) . . ?
C24 C25 C34 122.3(12) . . ?
C27 C26 C25 119.2(12) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N22 C27 C26 124.0(12) . . ?
N22 C27 H27 118.0 . . ?
C26 C27 H27 118.0 . . ?
C33 C28 C29 118.8(11) . . ?
C33 C28 C23 125.5(12) . . ?
C29 C28 C23 115.6(10) . . ?
C28 C29 C30 119.1(10) . . ?
C28 C29 Ir1 114.2(8) . . ?
C30 C29 Ir1 126.7(10) . . ?
C31 C30 C29 118.1(12) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
F31 C31 C32 118.7(11) . . ?
F31 C31 C30 117.6(13) . . ?
C32 C31 C30 123.6(12) . . ?
C31 C32 C33 116.7(12) . . ?
C31 C32 H32 121.6 . . ?
C33 C32 H32 121.6 . . ?
C32 C33 F33 115.7(11) . . ?
C32 C33 C28 123.6(13) . . ?
F33 C33 C28 120.6(12) . . ?
C39 C34 C35 120.0(14) . . ?
C39 C34 C25 119.5(13) . . ?
C35 C34 C25 120.5(14) . . ?
C36 C35 C34 120.5(16) . . ?
C36 C35 C40 120.1(15) . . ?
C34 C35 C40 119.4(14) . . ?
C35 C36 C37 122.0(16) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C38 117.6(16) . . ?
C36 C37 C41 118.8(18) . . ?
C38 C37 C41 123.5(19) . . ?
C37 C38 C39 120.5(17) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 119.3(15) . . ?
C34 C39 C42 122.6(15) . . ?
C38 C39 C42 118.2(16) . . ?
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 C45 122.4(11) . . ?
N43 C44 C49 114.8(10) . . ?
C45 C44 C49 122.8(10) . . ?
C46 C45 C44 120.4(11) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 118.4(11) . . ?
C45 C46 C55 120.6(11) . . ?
C47 C46 C55 120.8(12) . . ?
C46 C47 C48 118.3(12) . . ?
C46 C47 H47 120.9 . . ?
C48 C47 H47 120.9 . . ?
N43 C48 C47 123.3(11) . . ?
N43 C48 H48 118.4 . . ?
C47 C48 H48 118.4 . . ?
N50 C49 C54 121.6(11) . . ?
N50 C49 C44 113.6(10) . . ?
C54 C49 C44 124.7(12) . . ?
N50 C51 C52 122.4(12) . . ?
N50 C51 H51 118.8 . . ?
C52 C51 H51 118.8 . . ?
C51 C52 C53 121.0(14) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 115.3(12) . . ?
C54 C53 C59 125.3(12) . . ?
C52 C53 C59 119.5(13) . . ?
C49 C54 C53 121.5(12) . . ?
C49 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C46 C55 C58 109.8(12) . . ?
C46 C55 C57 111.2(11) . . ?
C58 C55 C57 109.9(12) . . ?
C46 C55 C56 108.1(11) . . ?
C58 C55 C56 107.9(12) . . ?
C57 C55 C56 109.8(14) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C53 111.5(12) . . ?
C60 C59 C62 107.9(16) . . ?
C53 C59 C62 109.8(14) . . ?
C60 C59 C61 109.9(16) . . ?
C53 C59 C61 110.9(13) . . ?
C62 C59 C61 106.6(16) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O71 C71 C72 111(3) . . ?
O71 C71 C73 107(3) . . ?
C72 C71 C73 114(3) . . ?
O71 C71 H71 108.2 . . ?
C72 C71 H71 108.2 . . ?
C73 C71 H71 108.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C76 C74 O71 111(4) . . ?
C76 C74 C75 112(4) . . ?
O71 C74 C75 100(3) . . ?
C76 C74 H74 111.2 . . ?
O71 C74 H74 111.2 . . ?
C75 C74 H74 111.2 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 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 -2.0(18) . . . . ?
Ir1 N1 C2 C3 165.6(11) . . . . ?
C6 N1 C2 C7 178.7(11) . . . . ?
Ir1 N1 C2 C7 -13.6(13) . . . . ?
N1 C2 C3 C4 -2(2) . . . . ?
C7 C2 C3 C4 177.1(13) . . . . ?
C2 C3 C4 C5 6(2) . . . . ?
C2 C3 C4 C13 -171.9(14) . . . . ?
C3 C4 C5 C6 -5(2) . . . . ?
C13 C4 C5 C6 172.6(13) . . . . ?
C2 N1 C6 C5 2.5(19) . . . . ?
Ir1 N1 C6 C5 -163.6(11) . . . . ?
C4 C5 C6 N1 1(2) . . . . ?
C3 C2 C7 C12 9(2) . . . . ?
N1 C2 C7 C12 -171.8(13) . . . . ?
C3 C2 C7 C8 -171.1(14) . . . . ?
N1 C2 C7 C8 8.2(16) . . . . ?
C12 C7 C8 C9 1.9(19) . . . . ?
C2 C7 C8 C9 -178.1(11) . . . . ?
C12 C7 C8 Ir1 -178.9(11) . . . . ?
C2 C7 C8 Ir1 1.1(15) . . . . ?
C7 C8 C9 C10 -2.4(18) . . . . ?
Ir1 C8 C9 C10 178.5(10) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C8 C9 C10 F10 -178.1(12) . . . . ?
F10 C10 C11 C12 179.2(14) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
C8 C7 C12 F12 -176.5(14) . . . . ?
C2 C7 C12 F12 3(2) . . . . ?
C8 C7 C12 C11 -1(2) . . . . ?
C2 C7 C12 C11 179.3(14) . . . . ?
C10 C11 C12 F12 176.3(16) . . . . ?
C10 C11 C12 C7 0(2) . . . . ?
C5 C4 C13 C18 -93.3(19) . . . . ?
C3 C4 C13 C18 84.0(19) . . . . ?
C5 C4 C13 C14 85(2) . . . . ?
C3 C4 C13 C14 -98(2) . . . . ?
C18 C13 C14 C15 1(3) . . . . ?
C4 C13 C14 C15 -177.7(19) . . . . ?
C18 C13 C14 C19 -177(3) . . . . ?
C4 C13 C14 C19 4(4) . . . . ?
C13 C14 C15 C16 -1(4) . . . . ?
C19 C14 C15 C16 177(3) . . . . ?
C14 C15 C16 C17 2(4) . . . . ?
C14 C15 C16 C20 177(2) . . . . ?
C15 C16 C17 C18 -3(3) . . . . ?
C20 C16 C17 C18 -178(2) . . . . ?
C14 C13 C18 C17 -2(3) . . . . ?
C4 C13 C18 C17 176.5(14) . . . . ?
C14 C13 C18 C21 179.7(18) . . . . ?
C4 C13 C18 C21 -2(2) . . . . ?
C16 C17 C18 C13 3(3) . . . . ?
C16 C17 C18 C21 -178.1(19) . . . . ?
C27 N22 C23 C24 -4.7(18) . . . . ?
Ir1 N22 C23 C24 162.0(10) . . . . ?
C27 N22 C23 C28 -179.3(11) . . . . ?
Ir1 N22 C23 C28 -12.5(13) . . . . ?
N22 C23 C24 C25 1(2) . . . . ?
C28 C23 C24 C25 174.7(12) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C23 C24 C25 C34 -171.9(14) . . . . ?
C24 C25 C26 C27 -3(2) . . . . ?
C34 C25 C26 C27 172.0(14) . . . . ?
C23 N22 C27 C26 5(2) . . . . ?
Ir1 N22 C27 C26 -160.8(12) . . . . ?
C25 C26 C27 N22 -1(2) . . . . ?
N22 C23 C28 C33 -172.8(12) . . . . ?
C24 C23 C28 C33 13(2) . . . . ?
N22 C23 C28 C29 10.4(15) . . . . ?
C24 C23 C28 C29 -163.7(13) . . . . ?
C33 C28 C29 C30 0.1(17) . . . . ?
C23 C28 C29 C30 177.1(10) . . . . ?
C33 C28 C29 Ir1 179.5(9) . . . . ?
C23 C28 C29 Ir1 -3.5(13) . . . . ?
C28 C29 C30 C31 0.5(17) . . . . ?
Ir1 C29 C30 C31 -178.9(9) . . . . ?
C29 C30 C31 F31 -179.6(11) . . . . ?
C29 C30 C31 C32 1.1(19) . . . . ?
F31 C31 C32 C33 177.6(11) . . . . ?
C30 C31 C32 C33 -3(2) . . . . ?
C31 C32 C33 F33 179.5(11) . . . . ?
C31 C32 C33 C28 4(2) . . . . ?
C29 C28 C33 C32 -2(2) . . . . ?
C23 C28 C33 C32 -179.0(12) . . . . ?
C29 C28 C33 F33 -177.9(11) . . . . ?
C23 C28 C33 F33 5(2) . . . . ?
C26 C25 C34 C39 88.6(19) . . . . ?
C24 C25 C34 C39 -97.1(17) . . . . ?
C26 C25 C34 C35 -94.2(17) . . . . ?
C24 C25 C34 C35 80.1(19) . . . . ?
C39 C34 C35 C36 -2(2) . . . . ?
C25 C34 C35 C36 -179.2(14) . . . . ?
C39 C34 C35 C40 -178.5(15) . . . . ?
C25 C34 C35 C40 4(2) . . . . ?
C34 C35 C36 C37 4(2) . . . . ?
C40 C35 C36 C37 -179.2(15) . . . . ?
C35 C36 C37 C38 -5(2) . . . . ?
C35 C36 C37 C41 179.9(17) . . . . ?
C36 C37 C38 C39 4(2) . . . . ?
C41 C37 C38 C39 178.5(18) . . . . ?
C35 C34 C39 C38 1(2) . . . . ?
C25 C34 C39 C38 178.0(14) . . . . ?
C35 C34 C39 C42 179.1(15) . . . . ?
C25 C34 C39 C42 -4(2) . . . . ?
C37 C38 C39 C34 -2(3) . . . . ?
C37 C38 C39 C42 179.8(16) . . . . ?
C48 N43 C44 C45 2.2(18) . . . . ?
Ir1 N43 C44 C45 -174.1(10) . . . . ?
C48 N43 C44 C49 -179.5(11) . . . . ?
Ir1 N43 C44 C49 4.2(14) . . . . ?
N43 C44 C45 C46 -3(2) . . . . ?
C49 C44 C45 C46 179.3(12) . . . . ?
C44 C45 C46 C47 3(2) . . . . ?
C44 C45 C46 C55 178.6(12) . . . . ?
C45 C46 C47 C48 -2(2) . . . . ?
C55 C46 C47 C48 -178.3(12) . . . . ?
C44 N43 C48 C47 -2.1(18) . . . . ?
Ir1 N43 C48 C47 173.9(10) . . . . ?
C46 C47 C48 N43 2(2) . . . . ?
C51 N50 C49 C54 0(2) . . . . ?
Ir1 N50 C49 C54 174.8(10) . . . . ?
C51 N50 C49 C44 179.9(12) . . . . ?
Ir1 N50 C49 C44 -5.6(14) . . . . ?
N43 C44 C49 N50 0.9(16) . . . . ?
C45 C44 C49 N50 179.2(12) . . . . ?
N43 C44 C49 C54 -179.5(12) . . . . ?
C45 C44 C49 C54 -1(2) . . . . ?
C49 N50 C51 C52 1(2) . . . . ?
Ir1 N50 C51 C52 -173.1(11) . . . . ?
N50 C51 C52 C53 -2(2) . . . . ?
C51 C52 C53 C54 1(2) . . . . ?
C51 C52 C53 C59 -179.3(14) . . . . ?
N50 C49 C54 C53 -1(2) . . . . ?
C44 C49 C54 C53 179.6(13) . . . . ?
C52 C53 C54 C49 0(2) . . . . ?
C59 C53 C54 C49 -179.3(14) . . . . ?
C45 C46 C55 C58 51.6(17) . . . . ?
C47 C46 C55 C58 -132.6(14) . . . . ?
C45 C46 C55 C57 173.5(14) . . . . ?
C47 C46 C55 C57 -10.7(19) . . . . ?
C45 C46 C55 C56 -65.9(17) . . . . ?
C47 C46 C55 C56 109.9(15) . . . . ?
C54 C53 C59 C60 130.4(18) . . . . ?
C52 C53 C59 C60 -49(2) . . . . ?
C54 C53 C59 C62 -110.0(19) . . . . ?
C52 C53 C59 C62 70.5(18) . . . . ?
C54 C53 C59 C61 8(2) . . . . ?
C52 C53 C59 C61 -171.9(16) . . . . ?
C74 O71 C71 C72 -162(3) . . . . ?
C74 O71 C71 C73 72(4) . . . . ?
C71 O71 C74 C76 -154(4) . . . . ?
C71 O71 C74 C75 88(4) . . . . ?

#==============================================================================
# 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/diisopropyl ether'
####################################################################### 
# 
# 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 1440899'
_audit_update_record             
;
2015-12-07 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;
_audit_creation_date             2015-04-01
_audit_creation_method           'by CrystalStructure 4.1'

# start Validation Reply Form
_vrf_PLAT602_3                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: They are likely occupied by highly disordered solvent
molecules which could not be successfully modelled.
;
_vrf_PLAT971_3                   
;
PROBLEM: Check Calcd Residual Density 0.24A From Ir1 7.68 eA-3
RESPONSE: All crystals of this complex were low quality and did not
diffract well. The best available sample was chosen. These peaks are likely
not statistically significant anyway, given the electron density of the
iridium.
;

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

_chemical_formula_sum            'C58 H54 F10 Ir N6 O P'
_chemical_formula_moiety         'C54 H44 F4 Ir N6, F6 P, C4 H10 O'
_chemical_formula_weight         1264.28
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   45.7191(10)
_cell_length_b                   9.4584(17)
_cell_length_c                   33.211(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 125.688(3)
_cell_angle_gamma                90.0000
_cell_volume                     11664(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11725
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      25.30
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5072.00
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.953

#==============================================================================
# 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            44211
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         1.097
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             10577
_reflns_number_gt                8481
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2938
_refine_ls_wR_factor_gt          0.1992
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10577
_refine_ls_number_parameters     703
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1792P)²+43.1065P] 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         5.73
_refine_diff_density_min         -2.43
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00167(15)

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)
;
O O 0.0106 0.0060
;
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 0.66652(2) 0.76744(4) 0.52855(2) 0.0330(2) Uani 1 1 d . . . . .
P1 P 0.50932(9) 0.0286(4) 0.41017(12) 0.0640(8) Uani 1 1 d . . . . .
F1 F 0.5477(2) 0.1075(11) 0.4436(3) 0.091(3) Uani 1 1 d . . . . .
F2 F 0.5113(2) 0.0398(9) 0.3645(3) 0.088(2) Uani 1 1 d . . . . .
F3 F 0.4899(2) 0.1809(11) 0.3962(3) 0.084(2) Uani 1 1 d . . . . .
F4 F 0.5080(2) 0.0157(8) 0.4571(3) 0.0752(19) Uani 1 1 d . . . . .
F5 F 0.4726(3) -0.0494(11) 0.3779(3) 0.110(3) Uani 1 1 d . . . . .
F6 F 0.5308(3) -0.1172(9) 0.4251(3) 0.092(3) Uani 1 1 d . . . . .
F10 F 0.7297(2) 1.2833(6) 0.5663(3) 0.0582(17) Uani 1 1 d . . . . .
F12 F 0.79248(14) 0.9318(6) 0.68627(19) 0.0480(13) Uani 1 1 d . . . . .
F31 F 0.76449(15) 0.4541(6) 0.5259(2) 0.0481(13) Uani 1 1 d . . . . .
F33 F 0.6914(2) 0.7560(6) 0.3920(2) 0.0510(16) Uani 1 1 d . . . . .
O61 O 0.3571(5) 0.7777(13) 0.2849(5) 0.107(4) Uani 1 1 d . . . . .
N1 N 0.70038(19) 0.6671(8) 0.5951(2) 0.0334(15) Uani 1 1 d . . . . .
N22 N 0.6413(2) 0.8756(8) 0.4632(3) 0.0400(17) Uani 1 1 d . . . . .
N43 N 0.6287(2) 0.8240(9) 0.5443(3) 0.0419(17) Uani 1 1 d . . . . .
N45 N 0.5766(2) 0.7876(9) 0.5347(3) 0.0402(18) Uani 1 1 d . . . . .
N49 N 0.6267(2) 0.6050(9) 0.4936(3) 0.0408(17) Uani 1 1 d . . . . .
N52 N 0.5741(2) 0.5136(10) 0.4697(3) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.7328(3) 0.7320(9) 0.6282(4) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.7596(2) 0.6605(10) 0.6704(3) 0.0371(19) Uani 1 1 d . . . . .
H3 H 0.7820 0.7059 0.6932 0.045 Uiso 1 1 calc R U . . .
C4 C 0.7543(2) 0.5226(10) 0.6800(3) 0.0375(19) Uani 1 1 d . . . . .
C5 C 0.7206(2) 0.4605(10) 0.6458(3) 0.0382(19) Uani 1 1 d . . . . .
H5 H 0.7159 0.3673 0.6513 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6942(2) 0.5339(9) 0.6040(3) 0.0376(19) Uani 1 1 d . . . . .
H6 H 0.6714 0.4908 0.5812 0.045 Uiso 1 1 calc R U . . .
C7 C 0.7340(2) 0.8760(10) 0.6136(3) 0.0361(18) Uani 1 1 d . . . . .
C8 C 0.7033(2) 0.9193(10) 0.5665(3) 0.038(2) Uani 1 1 d . . . . .
C9 C 0.7017(3) 1.0589(10) 0.5508(3) 0.041(2) Uani 1 1 d . . . . .
H9 H 0.6814 1.0917 0.5198 0.049 Uiso 1 1 calc R U . . .
C10 C 0.7306(3) 1.1465(10) 0.5818(4) 0.047(2) Uani 1 1 d . . . . .
C11 C 0.7609(3) 1.1090(10) 0.6272(4) 0.044(2) Uani 1 1 d . . . . .
H11 H 0.7800 1.1736 0.6474 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7618(2) 0.9714(10) 0.6417(3) 0.0396(19) Uani 1 1 d . . . . .
C13 C 0.7831(2) 0.4338(10) 0.7217(3) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.8111(3) 0.3844(10) 0.7207(3) 0.045(2) Uani 1 1 d . . . . .
C15 C 0.8363(3) 0.2893(11) 0.7576(4) 0.044(2) Uani 1 1 d . . . . .
H15 H 0.8550 0.2511 0.7565 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8334(3) 0.2517(10) 0.7961(4) 0.047(3) Uani 1 1 d . . . . .
C17 C 0.8057(3) 0.3061(12) 0.7965(4) 0.047(2) Uani 1 1 d . . . . .
H17 H 0.8039 0.2798 0.8226 0.057 Uiso 1 1 calc R U . . .
C18 C 0.7803(3) 0.3978(12) 0.7604(4) 0.048(2) Uani 1 1 d . . . . .
C19 C 0.8162(3) 0.4310(12) 0.6812(3) 0.047(2) Uani 1 1 d . . . . .
H19A H 0.8248 0.5288 0.6875 0.056 Uiso 1 1 calc R U . . .
H19B H 0.7931 0.4246 0.6484 0.056 Uiso 1 1 calc R U . . .
H19C H 0.8338 0.3693 0.6822 0.056 Uiso 1 1 calc R U . . .
C20 C 0.8602(3) 0.1457(14) 0.8356(4) 0.064(3) Uani 1 1 d . . . . .
H20A H 0.8585 0.0560 0.8196 0.076 Uiso 1 1 calc R U . . .
H20B H 0.8545 0.1300 0.8594 0.076 Uiso 1 1 calc R U . . .
H20C H 0.8847 0.1834 0.8528 0.076 Uiso 1 1 calc R U . . .
C21 C 0.7514(3) 0.4625(14) 0.7636(4) 0.065(3) Uani 1 1 d . . . . .
H21A H 0.7588 0.4567 0.7978 0.078 Uiso 1 1 calc R U . . .
H21B H 0.7288 0.4108 0.7417 0.078 Uiso 1 1 calc R U . . .
H21C H 0.7480 0.5618 0.7533 0.078 Uiso 1 1 calc R U . . .
C23 C 0.6559(2) 0.8592(11) 0.4367(3) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.6443(3) 0.9463(12) 0.3959(3) 0.048(2) Uani 1 1 d . . . . .
H24 H 0.6554 0.9393 0.3791 0.058 Uiso 1 1 calc R U . . .
C25 C 0.6169(3) 1.0425(13) 0.3800(4) 0.056(3) Uani 1 1 d . . . . .
C26 C 0.6001(3) 1.0498(12) 0.4048(4) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.5803 1.1114 0.3936 0.063 Uiso 1 1 calc R U . . .
C27 C 0.6132(3) 0.9658(12) 0.4451(4) 0.050(2) Uani 1 1 d . . . . .
H27 H 0.6019 0.9705 0.4617 0.060 Uiso 1 1 calc R U . . .
C28 C 0.6844(3) 0.7521(9) 0.4578(4) 0.034(2) Uani 1 1 d . . . . .
C29 C 0.6952(2) 0.6953(10) 0.5040(3) 0.0341(18) Uani 1 1 d . . . . .
C30 C 0.7223(2) 0.5950(9) 0.5269(3) 0.0359(18) Uani 1 1 d . . . . .
H30 H 0.7303 0.5573 0.5583 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7377(3) 0.5499(9) 0.5031(3) 0.039(2) Uani 1 1 d . . . . .
C32 C 0.7279(3) 0.6023(10) 0.4589(3) 0.043(2) Uani 1 1 d . . . . .
H32 H 0.7391 0.5709 0.4437 0.052 Uiso 1 1 calc R U . . .
C33 C 0.7012(3) 0.7025(11) 0.4367(3) 0.039(2) Uani 1 1 d . . . . .
C34 C 0.6050(4) 1.1404(16) 0.3372(4) 0.068(3) Uani 1 1 d . . . . .
C35 C 0.6233(5) 1.2574(14) 0.3434(6) 0.072(4) Uani 1 1 d . . . . .
C36 C 0.6123(4) 1.3415(16) 0.3000(6) 0.084(4) Uani 1 1 d . . . . .
H36 H 0.6258 1.4227 0.3032 0.101 Uiso 1 1 calc R U . . .
C37 C 0.5826(5) 1.303(2) 0.2548(5) 0.088(5) Uani 1 1 d . . . . .
C38 C 0.5646(6) 1.180(3) 0.2474(6) 0.116(7) Uani 1 1 d . . . . .
H38 H 0.5457 1.1512 0.2148 0.139 Uiso 1 1 calc R U . . .
C39 C 0.5742(4) 1.0972(19) 0.2885(5) 0.094(5) Uani 1 1 d . . . . .
C40 C 0.6561(6) 1.2954(16) 0.3938(8) 0.104(7) Uani 1 1 d . . . . .
H40A H 0.6775 1.2536 0.3983 0.125 Uiso 1 1 calc R U . . .
H40B H 0.6536 1.2588 0.4192 0.125 Uiso 1 1 calc R U . . .
H40C H 0.6587 1.3984 0.3967 0.125 Uiso 1 1 calc R U . . .
C41 C 0.5680(8) 1.389(2) 0.2078(7) 0.172(12) Uani 1 1 d . . . . .
H41A H 0.5504 1.4582 0.2036 0.206 Uiso 1 1 calc R U . . .
H41B H 0.5564 1.3259 0.1791 0.206 Uiso 1 1 calc R U . . .
H41C H 0.5879 1.4392 0.2106 0.206 Uiso 1 1 calc R U . . .
C42 C 0.5513(7) 0.967(3) 0.2813(6) 0.186(14) Uani 1 1 d . . . . .
H42A H 0.5407 0.9263 0.2484 0.224 Uiso 1 1 calc R U . . .
H42B H 0.5321 0.9954 0.2844 0.224 Uiso 1 1 calc R U . . .
H42C H 0.5666 0.8961 0.3067 0.224 Uiso 1 1 calc R U . . .
C44 C 0.5985(3) 0.7425(9) 0.5232(4) 0.036(2) Uani 1 1 d . . . . .
C46 C 0.5934(3) 0.9092(11) 0.5652(4) 0.047(2) Uani 1 1 d . . . . .
H46 H 0.5848 0.9655 0.5799 0.056 Uiso 1 1 calc R U . . .
C47 C 0.6247(3) 0.9286(10) 0.5688(4) 0.045(2) Uani 1 1 d . . . . .
H47 H 0.6412 1.0043 0.5860 0.054 Uiso 1 1 calc R U . . .
C48 C 0.5982(2) 0.6207(10) 0.4955(3) 0.0390(19) Uani 1 1 d . . . . .
C50 C 0.6207(3) 0.4868(13) 0.4662(4) 0.058(3) Uani 1 1 d . . . . .
H50 H 0.6362 0.4512 0.4583 0.070 Uiso 1 1 calc R U . . .
C51 C 0.5886(3) 0.4277(12) 0.4521(4) 0.056(3) Uani 1 1 d . . . . .
H51 H 0.5783 0.3431 0.4336 0.067 Uiso 1 1 calc R U . . .
C53 C 0.5422(3) 0.7313(10) 0.5214(4) 0.042(2) Uani 1 1 d . . . . .
H53A H 0.5244 0.7372 0.4849 0.051 Uiso 1 1 calc R U . . .
H53B H 0.5334 0.7908 0.5368 0.051 Uiso 1 1 calc R U . . .
C54 C 0.5447(2) 0.5802(11) 0.5374(3) 0.043(2) Uani 1 1 d . . . . .
C55 C 0.5438(2) 0.4663(11) 0.5101(3) 0.046(2) Uani 1 1 d . . . . .
C56 C 0.5462(3) 0.3271(12) 0.5267(4) 0.056(3) Uani 1 1 d . . . . .
H56 H 0.5450 0.2494 0.5077 0.067 Uiso 1 1 calc R U . . .
C57 C 0.5501(3) 0.3038(13) 0.5706(4) 0.052(2) Uani 1 1 d . . . . .
H57 H 0.5518 0.2099 0.5819 0.062 Uiso 1 1 calc R U . . .
C58 C 0.5515(3) 0.4170(12) 0.5983(4) 0.050(2) Uani 1 1 d . . . . .
H58 H 0.5551 0.4001 0.6291 0.060 Uiso 1 1 calc R U . . .
C59 C 0.5479(2) 0.5538(11) 0.5816(4) 0.043(2) Uani 1 1 d . . . . .
H59 H 0.5476 0.6302 0.5999 0.052 Uiso 1 1 calc R U . . .
C60 C 0.5389(3) 0.4912(13) 0.4605(4) 0.053(3) Uani 1 1 d . . . . .
H60A H 0.5269 0.4083 0.4386 0.064 Uiso 1 1 calc R U . . .
H60B H 0.5235 0.5751 0.4436 0.064 Uiso 1 1 calc R U . . .
C61 C 0.3577(4) 0.8416(18) 0.3237(6) 0.104(6) Uani 1 1 d . . . . .
H61A H 0.3814 0.8275 0.3558 0.125 Uiso 1 1 calc R U . . .
H61B H 0.3529 0.9443 0.3178 0.125 Uiso 1 1 calc R U . . .
C62 C 0.3313(7) 0.776(2) 0.3234(9) 0.131(10) Uani 1 1 d . . . . .
H62A H 0.3253 0.6860 0.3056 0.157 Uiso 1 1 calc R U . . .
H62B H 0.3098 0.8363 0.3069 0.157 Uiso 1 1 calc R U . . .
H62C H 0.3395 0.7581 0.3576 0.157 Uiso 1 1 calc R U . . .
C63 C 0.3834(5) 0.831(3) 0.2806(7) 0.115(7) Uani 1 1 d . . . . .
H63A H 0.4075 0.8180 0.3121 0.138 Uiso 1 1 calc R U . . .
H63B H 0.3795 0.9333 0.2729 0.138 Uiso 1 1 calc R U . . .
C64 C 0.3809(10) 0.750(4) 0.2383(16) 0.25(2) Uani 1 1 d . . . . .
H64A H 0.3558 0.7477 0.2090 0.298 Uiso 1 1 calc R U . . .
H64B H 0.3896 0.6530 0.2491 0.298 Uiso 1 1 calc R U . . .
H64C H 0.3958 0.7976 0.2300 0.298 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 2.001(10) . ?
Ir1 C29 2.025(8) . ?
Ir1 N22 2.041(7) . ?
Ir1 N1 2.048(7) . ?
Ir1 N49 2.135(8) . ?
Ir1 N43 2.145(7) . ?
P1 F5 1.554(9) . ?
P1 F2 1.575(8) . ?
P1 F6 1.595(8) . ?
P1 F4 1.597(7) . ?
P1 F1 1.611(9) . ?
P1 F3 1.612(9) . ?
F10 C10 1.384(11) . ?
F12 C12 1.370(10) . ?
F31 C31 1.346(10) . ?
F33 C33 1.375(11) . ?
O61 C63 1.39(3) . ?
O61 C61 1.41(2) . ?
N1 C6 1.360(11) . ?
N1 C2 1.373(12) . ?
N22 C27 1.356(12) . ?
N22 C23 1.389(11) . ?
N43 C47 1.360(12) . ?
N43 C44 1.366(12) . ?
N45 C44 1.332(12) . ?
N45 C46 1.425(13) . ?
N45 C53 1.461(13) . ?
N49 C48 1.352(11) . ?
N49 C50 1.363(12) . ?
N52 C48 1.368(12) . ?
N52 C51 1.377(12) . ?
N52 C60 1.466(13) . ?
C2 C3 1.384(13) . ?
C2 C7 1.457(12) . ?
C3 C4 1.397(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(12) . ?
C4 C13 1.494(13) . ?
C5 C6 1.382(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.386(12) . ?
C7 C8 1.422(13) . ?
C8 C9 1.406(12) . ?
C9 C10 1.380(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(15) . ?
C11 C12 1.379(13) . ?
C11 H11 0.9500 . ?
C13 C14 1.382(14) . ?
C13 C18 1.407(12) . ?
C14 C15 1.411(14) . ?
C14 C19 1.523(13) . ?
C15 C16 1.406(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(16) . ?
C16 C20 1.533(15) . ?
C17 C18 1.384(14) . ?
C17 H17 0.9500 . ?
C18 C21 1.513(15) . ?
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 C24 1.399(13) . ?
C23 C28 1.466(13) . ?
C24 C25 1.382(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.419(14) . ?
C25 C34 1.507(15) . ?
C26 C27 1.358(14) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.383(14) . ?
C28 C29 1.417(13) . ?
C29 C30 1.383(13) . ?
C30 C31 1.397(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.354(12) . ?
C32 C33 1.373(14) . ?
C32 H32 0.9500 . ?
C34 C35 1.33(2) . ?
C34 C39 1.45(2) . ?
C35 C36 1.454(19) . ?
C35 C40 1.50(3) . ?
C36 C37 1.36(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.36(3) . ?
C37 C41 1.53(2) . ?
C38 C39 1.41(2) . ?
C38 H38 0.9500 . ?
C39 C42 1.54(2) . ?
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 C48 1.469(13) . ?
C46 C47 1.375(13) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C50 C51 1.370(14) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C53 C54 1.507(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.395(14) . ?
C54 C59 1.408(13) . ?
C55 C56 1.407(15) . ?
C55 C60 1.546(14) . ?
C56 C57 1.379(16) . ?
C56 H56 0.9500 . ?
C57 C58 1.388(15) . ?
C57 H57 0.9500 . ?
C58 C59 1.379(14) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.35(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.55(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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 C29 89.6(3) . . ?
C8 Ir1 N22 93.2(3) . . ?
C29 Ir1 N22 80.6(3) . . ?
C8 Ir1 N1 79.9(3) . . ?
C29 Ir1 N1 91.1(3) . . ?
N22 Ir1 N1 169.3(3) . . ?
C8 Ir1 N49 174.6(3) . . ?
C29 Ir1 N49 94.9(3) . . ?
N22 Ir1 N49 90.5(3) . . ?
N1 Ir1 N49 97.0(3) . . ?
C8 Ir1 N43 99.6(3) . . ?
C29 Ir1 N43 170.3(3) . . ?
N22 Ir1 N43 95.7(3) . . ?
N1 Ir1 N43 93.5(3) . . ?
N49 Ir1 N43 76.1(3) . . ?
F5 P1 F2 90.9(5) . . ?
F5 P1 F6 91.5(6) . . ?
F2 P1 F6 89.2(4) . . ?
F5 P1 F4 89.7(5) . . ?
F2 P1 F4 178.9(5) . . ?
F6 P1 F4 89.9(4) . . ?
F5 P1 F1 179.3(6) . . ?
F2 P1 F1 88.9(5) . . ?
F6 P1 F1 87.7(5) . . ?
F4 P1 F1 90.5(4) . . ?
F5 P1 F3 91.9(6) . . ?
F2 P1 F3 89.6(4) . . ?
F6 P1 F3 176.4(6) . . ?
F4 P1 F3 91.3(4) . . ?
F1 P1 F3 88.8(5) . . ?
C63 O61 C61 112.5(16) . . ?
C6 N1 C2 120.4(8) . . ?
C6 N1 Ir1 122.8(6) . . ?
C2 N1 Ir1 116.1(6) . . ?
C27 N22 C23 118.1(8) . . ?
C27 N22 Ir1 126.0(6) . . ?
C23 N22 Ir1 115.8(6) . . ?
C47 N43 C44 105.5(7) . . ?
C47 N43 Ir1 137.4(7) . . ?
C44 N43 Ir1 117.0(6) . . ?
C44 N45 C46 106.0(8) . . ?
C44 N45 C53 130.6(8) . . ?
C46 N45 C53 123.4(8) . . ?
C48 N49 C50 107.3(8) . . ?
C48 N49 Ir1 115.8(6) . . ?
C50 N49 Ir1 136.8(6) . . ?
C48 N52 C51 107.0(8) . . ?
C48 N52 C60 128.4(8) . . ?
C51 N52 C60 124.6(8) . . ?
N1 C2 C3 119.7(8) . . ?
N1 C2 C7 112.5(8) . . ?
C3 C2 C7 127.7(9) . . ?
C2 C3 C4 121.2(8) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 117.5(8) . . ?
C3 C4 C13 124.0(8) . . ?
C5 C4 C13 118.3(8) . . ?
C6 C5 C4 120.4(8) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
N1 C6 C5 120.8(8) . . ?
N1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C12 C7 C8 118.8(8) . . ?
C12 C7 C2 125.6(8) . . ?
C8 C7 C2 115.6(8) . . ?
C9 C8 C7 118.9(9) . . ?
C9 C8 Ir1 126.7(7) . . ?
C7 C8 Ir1 114.4(7) . . ?
C10 C9 C8 117.9(9) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C11 C10 C9 125.2(9) . . ?
C11 C10 F10 116.3(9) . . ?
C9 C10 F10 118.4(9) . . ?
C10 C11 C12 115.7(9) . . ?
C10 C11 H11 122.1 . . ?
C12 C11 H11 122.1 . . ?
F12 C12 C11 116.0(8) . . ?
F12 C12 C7 120.6(8) . . ?
C11 C12 C7 123.4(9) . . ?
C14 C13 C18 121.4(9) . . ?
C14 C13 C4 119.8(8) . . ?
C18 C13 C4 118.8(8) . . ?
C13 C14 C15 119.4(9) . . ?
C13 C14 C19 122.1(9) . . ?
C15 C14 C19 118.5(9) . . ?
C16 C15 C14 119.4(10) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 119.4(10) . . ?
C17 C16 C20 121.2(10) . . ?
C15 C16 C20 119.4(11) . . ?
C16 C17 C18 122.5(9) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C13 117.8(9) . . ?
C17 C18 C21 121.1(9) . . ?
C13 C18 C21 121.0(9) . . ?
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 C24 119.8(9) . . ?
N22 C23 C28 113.4(8) . . ?
C24 C23 C28 126.7(8) . . ?
C25 C24 C23 120.4(8) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.2(9) . . ?
C24 C25 C34 120.8(10) . . ?
C26 C25 C34 120.0(10) . . ?
C27 C26 C25 117.8(10) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
N22 C27 C26 124.3(9) . . ?
N22 C27 H27 117.8 . . ?
C26 C27 H27 117.8 . . ?
C33 C28 C29 118.2(9) . . ?
C33 C28 C23 126.4(9) . . ?
C29 C28 C23 115.4(8) . . ?
C30 C29 C28 119.3(8) . . ?
C30 C29 Ir1 126.3(6) . . ?
C28 C29 Ir1 114.3(7) . . ?
C29 C30 C31 118.9(8) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
F31 C31 C32 118.3(7) . . ?
F31 C31 C30 118.7(8) . . ?
C32 C31 C30 123.0(9) . . ?
C31 C32 C33 117.4(8) . . ?
C31 C32 H32 121.3 . . ?
C33 C32 H32 121.3 . . ?
C32 C33 F33 117.3(8) . . ?
C32 C33 C28 123.1(8) . . ?
F33 C33 C28 119.6(9) . . ?
C35 C34 C39 121.4(13) . . ?
C35 C34 C25 121.2(13) . . ?
C39 C34 C25 117.3(13) . . ?
C34 C35 C36 118.7(16) . . ?
C34 C35 C40 120.1(13) . . ?
C36 C35 C40 121.1(15) . . ?
C37 C36 C35 119.5(16) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C36 122.4(15) . . ?
C38 C37 C41 114.5(17) . . ?
C36 C37 C41 123.0(19) . . ?
C37 C38 C39 119.3(15) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C38 C39 C34 118.4(16) . . ?
C38 C39 C42 119.9(15) . . ?
C34 C39 C42 121.7(12) . . ?
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 . . ?
N45 C44 N43 112.2(8) . . ?
N45 C44 C48 134.1(9) . . ?
N43 C44 C48 113.5(8) . . ?
C47 C46 N45 105.9(8) . . ?
C47 C46 H46 127.0 . . ?
N45 C46 H46 127.0 . . ?
N43 C47 C46 110.3(9) . . ?
N43 C47 H47 124.9 . . ?
C46 C47 H47 124.8 . . ?
N49 C48 N52 109.5(8) . . ?
N49 C48 C44 117.4(8) . . ?
N52 C48 C44 133.1(8) . . ?
N49 C50 C51 108.8(9) . . ?
N49 C50 H50 125.6 . . ?
C51 C50 H50 125.6 . . ?
C50 C51 N52 107.4(9) . . ?
C50 C51 H51 126.3 . . ?
N52 C51 H51 126.3 . . ?
N45 C53 C54 113.2(8) . . ?
N45 C53 H53A 108.9 . . ?
C54 C53 H53A 108.9 . . ?
N45 C53 H53B 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.8 . . ?
C55 C54 C59 119.2(10) . . ?
C55 C54 C53 122.3(9) . . ?
C59 C54 C53 118.6(9) . . ?
C54 C55 C56 120.1(9) . . ?
C54 C55 C60 120.5(10) . . ?
C56 C55 C60 119.4(10) . . ?
C57 C56 C55 119.8(10) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C58 120.3(11) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C59 C58 C57 120.7(10) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C54 119.9(9) . . ?
C58 C59 H59 120.0 . . ?
C54 C59 H59 120.0 . . ?
N52 C60 C55 109.8(8) . . ?
N52 C60 H60A 109.7 . . ?
C55 C60 H60A 109.7 . . ?
N52 C60 H60B 109.7 . . ?
C55 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C62 C61 O61 104.8(16) . . ?
C62 C61 H61A 110.8 . . ?
O61 C61 H61A 110.8 . . ?
C62 C61 H61B 110.8 . . ?
O61 C61 H61B 110.8 . . ?
H61A C61 H61B 108.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O61 C63 C64 108(2) . . ?
O61 C63 H63A 110.1 . . ?
C64 C63 H63A 110.1 . . ?
O61 C63 H63B 110.1 . . ?
C64 C63 H63B 110.1 . . ?
H63A C63 H63B 108.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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 1.1(12) . . . . ?
Ir1 N1 C2 C3 -169.1(6) . . . . ?
C6 N1 C2 C7 -177.5(7) . . . . ?
Ir1 N1 C2 C7 12.3(9) . . . . ?
N1 C2 C3 C4 0.1(13) . . . . ?
C7 C2 C3 C4 178.5(8) . . . . ?
C2 C3 C4 C5 -1.1(12) . . . . ?
C2 C3 C4 C13 173.2(8) . . . . ?
C3 C4 C5 C6 0.9(12) . . . . ?
C13 C4 C5 C6 -173.8(8) . . . . ?
C2 N1 C6 C5 -1.3(12) . . . . ?
Ir1 N1 C6 C5 168.2(6) . . . . ?
C4 C5 C6 N1 0.3(13) . . . . ?
N1 C2 C7 C12 174.0(8) . . . . ?
C3 C2 C7 C12 -4.5(15) . . . . ?
N1 C2 C7 C8 -5.5(11) . . . . ?
C3 C2 C7 C8 176.0(8) . . . . ?
C12 C7 C8 C9 -2.2(11) . . . . ?
C2 C7 C8 C9 177.4(7) . . . . ?
C12 C7 C8 Ir1 176.6(6) . . . . ?
C2 C7 C8 Ir1 -3.9(9) . . . . ?
C7 C8 C9 C10 1.1(12) . . . . ?
Ir1 C8 C9 C10 -177.5(6) . . . . ?
C8 C9 C10 C11 -0.4(14) . . . . ?
C8 C9 C10 F10 178.8(7) . . . . ?
C9 C10 C11 C12 0.8(14) . . . . ?
F10 C10 C11 C12 -178.5(8) . . . . ?
C10 C11 C12 F12 178.0(8) . . . . ?
C10 C11 C12 C7 -1.9(13) . . . . ?
C8 C7 C12 F12 -177.2(7) . . . . ?
C2 C7 C12 F12 3.3(13) . . . . ?
C8 C7 C12 C11 2.6(13) . . . . ?
C2 C7 C12 C11 -176.9(8) . . . . ?
C3 C4 C13 C14 -69.2(12) . . . . ?
C5 C4 C13 C14 105.1(10) . . . . ?
C3 C4 C13 C18 113.3(10) . . . . ?
C5 C4 C13 C18 -72.4(11) . . . . ?
C18 C13 C14 C15 3.7(14) . . . . ?
C4 C13 C14 C15 -173.7(8) . . . . ?
C18 C13 C14 C19 -175.4(9) . . . . ?
C4 C13 C14 C19 7.1(13) . . . . ?
C13 C14 C15 C16 -3.0(14) . . . . ?
C19 C14 C15 C16 176.2(9) . . . . ?
C14 C15 C16 C17 1.3(15) . . . . ?
C14 C15 C16 C20 178.6(10) . . . . ?
C15 C16 C17 C18 -0.2(17) . . . . ?
C20 C16 C17 C18 -177.5(11) . . . . ?
C16 C17 C18 C13 0.8(16) . . . . ?
C16 C17 C18 C21 -176.4(11) . . . . ?
C14 C13 C18 C17 -2.6(15) . . . . ?
C4 C13 C18 C17 174.8(9) . . . . ?
C14 C13 C18 C21 174.6(10) . . . . ?
C4 C13 C18 C21 -7.9(15) . . . . ?
C27 N22 C23 C24 7.3(14) . . . . ?
Ir1 N22 C23 C24 -169.5(7) . . . . ?
C27 N22 C23 C28 -176.0(8) . . . . ?
Ir1 N22 C23 C28 7.2(10) . . . . ?
N22 C23 C24 C25 -4.1(15) . . . . ?
C28 C23 C24 C25 179.7(10) . . . . ?
C23 C24 C25 C26 -1.3(17) . . . . ?
C23 C24 C25 C34 177.9(11) . . . . ?
C24 C25 C26 C27 3.2(17) . . . . ?
C34 C25 C26 C27 -175.9(11) . . . . ?
C23 N22 C27 C26 -5.4(16) . . . . ?
Ir1 N22 C27 C26 171.1(8) . . . . ?
C25 C26 C27 N22 0.1(17) . . . . ?
N22 C23 C28 C33 172.7(9) . . . . ?
C24 C23 C28 C33 -10.8(16) . . . . ?
N22 C23 C28 C29 -6.9(12) . . . . ?
C24 C23 C28 C29 169.6(9) . . . . ?
C33 C28 C29 C30 1.1(13) . . . . ?
C23 C28 C29 C30 -179.2(8) . . . . ?
C33 C28 C29 Ir1 -176.2(7) . . . . ?
C23 C28 C29 Ir1 3.4(10) . . . . ?
C28 C29 C30 C31 -1.5(13) . . . . ?
Ir1 C29 C30 C31 175.5(7) . . . . ?
C29 C30 C31 F31 178.8(8) . . . . ?
C29 C30 C31 C32 1.5(14) . . . . ?
F31 C31 C32 C33 -178.4(8) . . . . ?
C30 C31 C32 C33 -1.1(14) . . . . ?
C31 C32 C33 F33 179.7(8) . . . . ?
C31 C32 C33 C28 0.7(14) . . . . ?
C29 C28 C33 C32 -0.8(14) . . . . ?
C23 C28 C33 C32 179.6(9) . . . . ?
C29 C28 C33 F33 -179.7(8) . . . . ?
C23 C28 C33 F33 0.7(14) . . . . ?
C24 C25 C34 C35 -80.2(17) . . . . ?
C26 C25 C34 C35 99.0(15) . . . . ?
C24 C25 C34 C39 96.1(15) . . . . ?
C26 C25 C34 C39 -84.8(16) . . . . ?
C39 C34 C35 C36 -1(2) . . . . ?
C25 C34 C35 C36 175.0(12) . . . . ?
C39 C34 C35 C40 -177.0(14) . . . . ?
C25 C34 C35 C40 -1(2) . . . . ?
C34 C35 C36 C37 4(2) . . . . ?
C40 C35 C36 C37 179.4(15) . . . . ?
C35 C36 C37 C38 -7(3) . . . . ?
C35 C36 C37 C41 176.8(17) . . . . ?
C36 C37 C38 C39 8(4) . . . . ?
C41 C37 C38 C39 -176(2) . . . . ?
C37 C38 C39 C34 -5(3) . . . . ?
C37 C38 C39 C42 173(2) . . . . ?
C35 C34 C39 C38 2(3) . . . . ?
C25 C34 C39 C38 -174.6(16) . . . . ?
C35 C34 C39 C42 -176(2) . . . . ?
C25 C34 C39 C42 8(3) . . . . ?
C46 N45 C44 N43 0.8(11) . . . . ?
C53 N45 C44 N43 -178.6(9) . . . . ?
C46 N45 C44 C48 176.6(10) . . . . ?
C53 N45 C44 C48 -2.9(19) . . . . ?
C47 N43 C44 N45 -2.2(11) . . . . ?
Ir1 N43 C44 N45 -179.1(6) . . . . ?
C47 N43 C44 C48 -178.9(8) . . . . ?
Ir1 N43 C44 C48 4.2(11) . . . . ?
C44 N45 C46 C47 0.9(10) . . . . ?
C53 N45 C46 C47 -179.6(9) . . . . ?
C44 N43 C47 C46 2.8(11) . . . . ?
Ir1 N43 C47 C46 178.7(7) . . . . ?
N45 C46 C47 N43 -2.4(11) . . . . ?
C50 N49 C48 N52 0.0(11) . . . . ?
Ir1 N49 C48 N52 177.0(6) . . . . ?
C50 N49 C48 C44 -179.9(9) . . . . ?
Ir1 N49 C48 C44 -2.9(11) . . . . ?
C51 N52 C48 N49 1.2(11) . . . . ?
C60 N52 C48 N49 -177.5(9) . . . . ?
C51 N52 C48 C44 -179.0(11) . . . . ?
C60 N52 C48 C44 2.3(18) . . . . ?
N45 C44 C48 N49 -176.6(10) . . . . ?
N43 C44 C48 N49 -0.9(13) . . . . ?
N45 C44 C48 N52 3.5(19) . . . . ?
N43 C44 C48 N52 179.3(10) . . . . ?
C48 N49 C50 C51 -1.2(13) . . . . ?
Ir1 N49 C50 C51 -177.3(8) . . . . ?
N49 C50 C51 N52 1.9(14) . . . . ?
C48 N52 C51 C50 -1.9(13) . . . . ?
C60 N52 C51 C50 176.9(10) . . . . ?
C44 N45 C53 C54 57.9(14) . . . . ?
C46 N45 C53 C54 -121.4(9) . . . . ?
N45 C53 C54 C55 -81.6(12) . . . . ?
N45 C53 C54 C59 98.5(10) . . . . ?
C59 C54 C55 C56 0.1(14) . . . . ?
C53 C54 C55 C56 -179.9(9) . . . . ?
C59 C54 C55 C60 177.8(8) . . . . ?
C53 C54 C55 C60 -2.2(14) . . . . ?
C54 C55 C56 C57 -1.5(15) . . . . ?
C60 C55 C56 C57 -179.2(9) . . . . ?
C55 C56 C57 C58 0.4(15) . . . . ?
C56 C57 C58 C59 2.2(15) . . . . ?
C57 C58 C59 C54 -3.6(14) . . . . ?
C55 C54 C59 C58 2.4(13) . . . . ?
C53 C54 C59 C58 -177.6(9) . . . . ?
C48 N52 C60 C55 -63.5(14) . . . . ?
C51 N52 C60 C55 118.0(11) . . . . ?
C54 C55 C60 N52 87.9(12) . . . . ?
C56 C55 C60 N52 -94.5(11) . . . . ?
C63 O61 C61 C62 -178.6(17) . . . . ?
C61 O61 C63 C64 178.1(17) . . . . ?

#==============================================================================
# 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: Acetonitrile/diethyl ether'
