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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A
_database_code_depnum_ccdc_archive 'CCDC 1839168'
_audit_update_record             
;
2018-04-24 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H38 F6 Ir N2 P3'
_chemical_formula_sum            'C47 H38 F6 Ir N2 P3'
_chemical_formula_weight         1029.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.9747(3)
_cell_length_b                   12.0886(2)
_cell_length_c                   21.1714(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.859(2)
_cell_angle_gamma                90
_cell_volume                     4217.90(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    279(2)
_cell_measurement_reflns_used    9480
_cell_measurement_theta_min      3.2370
_cell_measurement_theta_max      28.9220

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    3.342
_shelx_estimated_absorpt_T_min   0.514
_shelx_estimated_absorpt_T_max   0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SCALE3 ABSPACK scaling algorithm'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      279(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28095
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.960
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9424
_reflns_number_gt                8128
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+2.5933P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9424
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.25219(2) 0.61784(2) 0.22487(2) 0.02765(4) Uani 1 1 d . . . . .
P1 P 0.17632(5) 0.63648(7) 0.30692(4) 0.03115(17) Uani 1 1 d . . . . .
P2 P 0.30229(5) 0.49028(7) 0.31070(4) 0.03310(18) Uani 1 1 d . . . . .
P3 P 0.81090(7) 0.71180(9) 0.49799(5) 0.0554(3) Uani 1 1 d . . . . .
N1 N 0.35163(14) 0.7192(2) 0.25922(12) 0.0327(6) Uani 1 1 d . . . . .
N2 N 0.15235(14) 0.5310(2) 0.17141(11) 0.0327(6) Uani 1 1 d . . . . .
C1 C 0.32196(18) 0.5795(3) 0.16095(14) 0.0317(7) Uani 1 1 d . . . . .
C2 C 0.19818(18) 0.7378(3) 0.15973(15) 0.0332(7) Uani 1 1 d . . . . .
C3 C 0.3081(2) 0.5002(3) 0.11120(15) 0.0411(8) Uani 1 1 d . . . . .
H3 H 0.2632 0.4539 0.1055 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3607(2) 0.4900(3) 0.07043(17) 0.0511(9) Uani 1 1 d . . . . .
H4 H 0.3508 0.4362 0.0381 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4271(2) 0.5576(4) 0.07695(18) 0.0565(10) Uani 1 1 d . . . . .
H5 H 0.4611 0.5506 0.0486 0.068 Uiso 1 1 calc R U . . .
C6 C 0.4430(2) 0.6353(3) 0.12535(19) 0.0530(10) Uani 1 1 d . . . . .
H6 H 0.4880 0.6812 0.1300 0.064 Uiso 1 1 calc R U . . .
C7 C 0.39172(19) 0.6460(3) 0.16792(16) 0.0381(7) Uani 1 1 d . . . . .
C8 C 0.40735(18) 0.7216(3) 0.22287(16) 0.0377(7) Uani 1 1 d . . . . .
C9 C 0.4747(2) 0.7909(3) 0.2406(2) 0.0532(10) Uani 1 1 d . . . . .
H9 H 0.5118 0.7942 0.2146 0.064 Uiso 1 1 calc R U . . .
C10 C 0.4867(2) 0.8540(3) 0.2957(2) 0.0583(11) Uani 1 1 d . . . . .
H10 H 0.5321 0.8993 0.3078 0.070 Uiso 1 1 calc R U . . .
C11 C 0.4306(2) 0.8492(3) 0.3329(2) 0.0503(9) Uani 1 1 d . . . . .
H11 H 0.4375 0.8910 0.3707 0.060 Uiso 1 1 calc R U . . .
C12 C 0.36414(19) 0.7818(3) 0.31320(16) 0.0390(7) Uani 1 1 d . . . . .
H12 H 0.3261 0.7793 0.3383 0.047 Uiso 1 1 calc R U . . .
C13 C 0.2258(2) 0.8440(3) 0.15297(18) 0.0469(8) Uani 1 1 d . . . . .
H13 H 0.2734 0.8685 0.1811 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1833(3) 0.9145(3) 0.1048(2) 0.0610(11) Uani 1 1 d . . . . .
H14 H 0.2033 0.9849 0.1003 0.073 Uiso 1 1 calc R U . . .
C15 C 0.1115(3) 0.8802(4) 0.0636(2) 0.0675(13) Uani 1 1 d . . . . .
H15 H 0.0828 0.9282 0.0320 0.081 Uiso 1 1 calc R U . . .
C16 C 0.0821(2) 0.7756(4) 0.06924(18) 0.0562(10) Uani 1 1 d . . . . .
H16 H 0.0333 0.7529 0.0420 0.067 Uiso 1 1 calc R U . . .
C17 C 0.1265(2) 0.7034(3) 0.11646(15) 0.0389(8) Uani 1 1 d . . . . .
C18 C 0.10178(19) 0.5900(3) 0.12343(15) 0.0369(7) Uani 1 1 d . . . . .
C19 C 0.0322(2) 0.5394(4) 0.08593(17) 0.0529(10) Uani 1 1 d . . . . .
H19 H -0.0034 0.5800 0.0541 0.063 Uiso 1 1 calc R U . . .
C20 C 0.0157(2) 0.4307(4) 0.09559(19) 0.0576(11) Uani 1 1 d . . . . .
H20 H -0.0301 0.3971 0.0698 0.069 Uiso 1 1 calc R U . . .
C21 C 0.0673(2) 0.3717(3) 0.14358(19) 0.0538(10) Uani 1 1 d . . . . .
H21 H 0.0574 0.2977 0.1509 0.065 Uiso 1 1 calc R U . . .
C22 C 0.1340(2) 0.4250(3) 0.18049(16) 0.0414(8) Uani 1 1 d . . . . .
H22 H 0.1684 0.3855 0.2136 0.050 Uiso 1 1 calc R U . . .
C23 C 0.21664(19) 0.5069(3) 0.34872(16) 0.0370(7) Uani 1 1 d . . . . .
H23A H 0.2341 0.5160 0.3955 0.044 Uiso 1 1 calc R U . . .
H23B H 0.1782 0.4463 0.3384 0.044 Uiso 1 1 calc R U . . .
C24 C 0.0662(2) 0.6233(3) 0.28491(17) 0.0416(8) Uani 1 1 d . . . . .
C25 C 0.0257(3) 0.5523(4) 0.3178(2) 0.0671(12) Uani 1 1 d . . . . .
H25 H 0.0546 0.5061 0.3504 0.081 Uiso 1 1 calc R U . . .
C26 C -0.0577(3) 0.5508(5) 0.3017(3) 0.0957(18) Uani 1 1 d . . . . .
H26 H -0.0851 0.5038 0.3239 0.115 Uiso 1 1 calc R U . . .
C27 C -0.1005(3) 0.6165(6) 0.2543(3) 0.096(2) Uani 1 1 d . . . . .
H27 H -0.1569 0.6139 0.2439 0.115 Uiso 1 1 calc R U . . .
C28 C -0.0619(3) 0.6864(5) 0.2217(2) 0.0772(16) Uani 1 1 d . . . . .
H28 H -0.0917 0.7315 0.1890 0.093 Uiso 1 1 calc R U . . .
C29 C 0.0224(2) 0.6903(4) 0.23714(17) 0.0528(10) Uani 1 1 d . . . . .
H29 H 0.0490 0.7386 0.2150 0.063 Uiso 1 1 calc R U . . .
C30 C 0.18962(19) 0.7480(3) 0.36626(15) 0.0365(7) Uani 1 1 d . . . . .
C31 C 0.2052(2) 0.7308(3) 0.43310(16) 0.0463(8) Uani 1 1 d . . . . .
H31 H 0.2107 0.6593 0.4498 0.056 Uiso 1 1 calc R U . . .
C32 C 0.2124(2) 0.8205(4) 0.47464(18) 0.0575(10) Uani 1 1 d . . . . .
H32 H 0.2240 0.8091 0.5194 0.069 Uiso 1 1 calc R U . . .
C33 C 0.2026(2) 0.9256(4) 0.4505(2) 0.0606(11) Uani 1 1 d . . . . .
H33 H 0.2069 0.9853 0.4789 0.073 Uiso 1 1 calc R U . . .
C34 C 0.1863(2) 0.9441(3) 0.3847(2) 0.0560(10) Uani 1 1 d . . . . .
H34 H 0.1796 1.0159 0.3685 0.067 Uiso 1 1 calc R U . . .
C35 C 0.1801(2) 0.8553(3) 0.34255(18) 0.0462(8) Uani 1 1 d . . . . .
H35 H 0.1694 0.8677 0.2979 0.055 Uiso 1 1 calc R U . . .
C36 C 0.31657(19) 0.3422(3) 0.30272(16) 0.0380(7) Uani 1 1 d . . . . .
C37 C 0.3158(2) 0.2971(3) 0.24246(18) 0.0469(8) Uani 1 1 d . . . . .
H37 H 0.3104 0.3428 0.2063 0.056 Uiso 1 1 calc R U . . .
C38 C 0.3232(2) 0.1836(4) 0.2360(2) 0.0623(11) Uani 1 1 d . . . . .
H38 H 0.3229 0.1535 0.1956 0.075 Uiso 1 1 calc R U . . .
C39 C 0.3307(2) 0.1159(3) 0.2887(3) 0.0679(13) Uani 1 1 d . . . . .
H39 H 0.3345 0.0397 0.2838 0.081 Uiso 1 1 calc R U . . .
C40 C 0.3327(2) 0.1600(4) 0.3488(2) 0.0649(12) Uani 1 1 d . . . . .
H40 H 0.3391 0.1136 0.3847 0.078 Uiso 1 1 calc R U . . .
C41 C 0.3254(2) 0.2723(3) 0.35647(19) 0.0499(9) Uani 1 1 d . . . . .
H41 H 0.3264 0.3014 0.3973 0.060 Uiso 1 1 calc R U . . .
C42 C 0.3936(2) 0.5360(3) 0.36886(16) 0.0416(8) Uani 1 1 d . . . . .
C43 C 0.3931(3) 0.5819(4) 0.42872(19) 0.0646(12) Uani 1 1 d . . . . .
H43 H 0.3456 0.5833 0.4432 0.078 Uiso 1 1 calc R U . . .
C44 C 0.4649(4) 0.6263(4) 0.4672(3) 0.0893(18) Uani 1 1 d . . . . .
H44 H 0.4644 0.6577 0.5072 0.107 Uiso 1 1 calc R U . . .
C45 C 0.5347(4) 0.6245(5) 0.4473(3) 0.0911(19) Uani 1 1 d . . . . .
H45 H 0.5816 0.6554 0.4732 0.109 Uiso 1 1 calc R U . . .
C46 C 0.5363(3) 0.5770(5) 0.3888(3) 0.0834(16) Uani 1 1 d . . . . .
H46 H 0.5846 0.5734 0.3755 0.100 Uiso 1 1 calc R U . . .
C47 C 0.4651(2) 0.5342(4) 0.3494(2) 0.0590(11) Uani 1 1 d . . . . .
H47 H 0.4661 0.5038 0.3092 0.071 Uiso 1 1 calc R U . . .
F1 F 0.8817(2) 0.6480(3) 0.4806(2) 0.1448(17) Uani 1 1 d . . . . .
F2 F 0.7386(2) 0.7786(3) 0.5138(2) 0.1372(14) Uani 1 1 d . . . . .
F3 F 0.7682(3) 0.7158(4) 0.42460(14) 0.1374(15) Uani 1 1 d . . . . .
F4 F 0.8561(2) 0.8237(3) 0.49371(17) 0.1152(12) Uani 1 1 d . . . . .
F5 F 0.8496(3) 0.7051(3) 0.57226(15) 0.1468(16) Uani 1 1 d . . . . .
F6 F 0.7638(2) 0.5997(3) 0.50343(16) 0.1109(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.053(3) . ?
Ir1 C2 2.059(3) . ?
Ir1 N1 2.071(2) . ?
Ir1 N2 2.083(2) . ?
Ir1 P2 2.3796(8) . ?
Ir1 P1 2.4081(8) . ?
P1 C30 1.819(3) . ?
P1 C24 1.821(3) . ?
P1 C23 1.848(3) . ?
P2 C42 1.819(3) . ?
P2 C36 1.820(3) . ?
P2 C23 1.834(3) . ?
P3 F1 1.544(4) . ?
P3 F3 1.550(3) . ?
P3 F5 1.554(3) . ?
P3 F4 1.569(3) . ?
P3 F2 1.570(3) . ?
P3 F6 1.592(3) . ?
N1 C12 1.344(4) . ?
N1 C8 1.355(4) . ?
N2 C22 1.344(4) . ?
N2 C18 1.364(4) . ?
C1 C3 1.402(5) . ?
C1 C7 1.409(4) . ?
C2 C13 1.385(5) . ?
C2 C17 1.400(4) . ?
C3 C4 1.389(5) . ?
C4 C5 1.372(6) . ?
C5 C6 1.369(6) . ?
C6 C7 1.401(5) . ?
C7 C8 1.453(5) . ?
C8 C9 1.394(5) . ?
C9 C10 1.369(6) . ?
C10 C11 1.374(6) . ?
C11 C12 1.374(5) . ?
C13 C14 1.390(5) . ?
C14 C15 1.381(6) . ?
C15 C16 1.375(6) . ?
C16 C17 1.402(5) . ?
C17 C18 1.451(5) . ?
C18 C19 1.397(5) . ?
C19 C20 1.369(6) . ?
C20 C21 1.372(6) . ?
C21 C22 1.373(5) . ?
C24 C29 1.368(5) . ?
C24 C25 1.388(5) . ?
C25 C26 1.375(6) . ?
C26 C27 1.347(8) . ?
C27 C28 1.355(8) . ?
C28 C29 1.390(5) . ?
C30 C35 1.387(5) . ?
C30 C31 1.391(4) . ?
C31 C32 1.383(5) . ?
C32 C33 1.364(6) . ?
C33 C34 1.374(6) . ?
C34 C35 1.383(5) . ?
C36 C37 1.385(5) . ?
C36 C41 1.396(5) . ?
C37 C38 1.387(5) . ?
C38 C39 1.364(6) . ?
C39 C40 1.373(7) . ?
C40 C41 1.375(6) . ?
C42 C47 1.373(5) . ?
C42 C43 1.385(5) . ?
C43 C44 1.400(6) . ?
C44 C45 1.350(8) . ?
C45 C46 1.371(8) . ?
C46 C47 1.393(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C2 87.25(12) . . ?
C1 Ir1 N1 79.32(11) . . ?
C2 Ir1 N1 90.75(11) . . ?
C1 Ir1 N2 92.92(11) . . ?
C2 Ir1 N2 79.47(11) . . ?
N1 Ir1 N2 167.86(10) . . ?
C1 Ir1 P2 101.54(8) . . ?
C2 Ir1 P2 171.17(9) . . ?
N1 Ir1 P2 90.18(7) . . ?
N2 Ir1 P2 100.59(7) . . ?
C1 Ir1 P1 171.53(9) . . ?
C2 Ir1 P1 100.83(9) . . ?
N1 Ir1 P1 102.88(7) . . ?
N2 Ir1 P1 86.16(7) . . ?
P2 Ir1 P1 70.42(3) . . ?
C30 P1 C24 101.03(15) . . ?
C30 P1 C23 109.08(16) . . ?
C24 P1 C23 106.74(16) . . ?
C30 P1 Ir1 124.62(11) . . ?
C24 P1 Ir1 120.03(11) . . ?
C23 P1 Ir1 93.75(10) . . ?
C42 P2 C36 104.53(15) . . ?
C42 P2 C23 107.82(16) . . ?
C36 P2 C23 106.59(15) . . ?
C42 P2 Ir1 114.25(11) . . ?
C36 P2 Ir1 126.71(11) . . ?
C23 P2 Ir1 95.07(10) . . ?
F1 P3 F3 88.9(3) . . ?
F1 P3 F5 92.9(3) . . ?
F3 P3 F5 177.0(2) . . ?
F1 P3 F4 89.8(2) . . ?
F3 P3 F4 91.9(2) . . ?
F5 P3 F4 90.5(2) . . ?
F1 P3 F2 178.4(3) . . ?
F3 P3 F2 89.8(2) . . ?
F5 P3 F2 88.5(2) . . ?
F4 P3 F2 89.3(2) . . ?
F1 P3 F6 91.4(2) . . ?
F3 P3 F6 88.6(2) . . ?
F5 P3 F6 88.9(2) . . ?
F4 P3 F6 178.6(2) . . ?
F2 P3 F6 89.5(2) . . ?
C12 N1 C8 118.8(3) . . ?
C12 N1 Ir1 125.5(2) . . ?
C8 N1 Ir1 115.7(2) . . ?
C22 N2 C18 118.7(3) . . ?
C22 N2 Ir1 126.1(2) . . ?
C18 N2 Ir1 115.2(2) . . ?
C3 C1 C7 117.0(3) . . ?
C3 C1 Ir1 129.0(2) . . ?
C7 C1 Ir1 113.9(2) . . ?
C13 C2 C17 118.0(3) . . ?
C13 C2 Ir1 127.9(2) . . ?
C17 C2 Ir1 114.0(2) . . ?
C4 C3 C1 120.7(3) . . ?
C5 C4 C3 121.3(4) . . ?
C6 C5 C4 119.6(4) . . ?
C5 C6 C7 120.2(4) . . ?
C6 C7 C1 121.1(3) . . ?
C6 C7 C8 123.4(3) . . ?
C1 C7 C8 115.5(3) . . ?
N1 C8 C9 119.9(3) . . ?
N1 C8 C7 115.0(3) . . ?
C9 C8 C7 125.0(3) . . ?
C10 C9 C8 120.6(4) . . ?
C9 C10 C11 118.9(3) . . ?
C12 C11 C10 118.8(4) . . ?
N1 C12 C11 122.9(3) . . ?
C2 C13 C14 121.0(4) . . ?
C15 C14 C13 120.2(4) . . ?
C16 C15 C14 120.3(4) . . ?
C15 C16 C17 119.3(4) . . ?
C2 C17 C16 121.1(3) . . ?
C2 C17 C18 116.2(3) . . ?
C16 C17 C18 122.8(3) . . ?
N2 C18 C19 119.4(3) . . ?
N2 C18 C17 115.1(3) . . ?
C19 C18 C17 125.5(3) . . ?
C20 C19 C18 120.7(3) . . ?
C19 C20 C21 119.5(3) . . ?
C20 C21 C22 118.1(4) . . ?
N2 C22 C21 123.6(3) . . ?
P2 C23 P1 97.13(15) . . ?
C29 C24 C25 119.4(4) . . ?
C29 C24 P1 118.7(3) . . ?
C25 C24 P1 121.8(3) . . ?
C26 C25 C24 119.2(5) . . ?
C27 C26 C25 121.1(5) . . ?
C26 C27 C28 120.5(4) . . ?
C27 C28 C29 119.9(5) . . ?
C24 C29 C28 120.0(4) . . ?
C35 C30 C31 119.0(3) . . ?
C35 C30 P1 117.3(2) . . ?
C31 C30 P1 123.6(3) . . ?
C32 C31 C30 119.7(4) . . ?
C33 C32 C31 120.6(4) . . ?
C32 C33 C34 120.5(4) . . ?
C33 C34 C35 119.6(4) . . ?
C34 C35 C30 120.6(4) . . ?
C37 C36 C41 119.2(3) . . ?
C37 C36 P2 120.1(3) . . ?
C41 C36 P2 120.7(3) . . ?
C36 C37 C38 119.9(4) . . ?
C39 C38 C37 120.4(4) . . ?
C38 C39 C40 120.0(4) . . ?
C39 C40 C41 120.7(4) . . ?
C40 C41 C36 119.7(4) . . ?
C47 C42 C43 118.7(4) . . ?
C47 C42 P2 117.6(3) . . ?
C43 C42 P2 123.4(3) . . ?
C42 C43 C44 119.4(5) . . ?
C45 C44 C43 121.2(5) . . ?
C44 C45 C46 119.9(5) . . ?
C45 C46 C47 119.6(5) . . ?
C42 C47 C46 121.1(4) . . ?

_refine_diff_density_max         1.395
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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 1839169'
_audit_update_record             
;
2018-04-24 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H38 F6 Ir N2 O2 P3'
_chemical_formula_weight         1085.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.5390(2)
_cell_length_b                   19.2351(3)
_cell_length_c                   10.9341(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.941(2)
_cell_angle_gamma                90.00
_cell_volume                     2141.61(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1076
_exptl_absorpt_coefficient_mu    3.299
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34605
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9799
_reflns_number_gt                8900
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0466P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.025(5)
_refine_ls_number_reflns         9799
_refine_ls_number_parameters     568
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.725649(14) 0.581140(11) 0.346476(13) 0.01042(5) Uani 1 1 d . . .
P1 P 0.61617(13) 0.49484(7) 0.19890(11) 0.0120(2) Uani 1 1 d . . .
P2 P 0.68644(12) 0.47957(7) 0.46127(11) 0.0116(2) Uani 1 1 d . . .
P3 P 0.55461(16) 0.22616(8) 0.26168(16) 0.0161(3) Uani 1 1 d . . .
N2 N 0.9176(4) 0.5473(2) 0.3781(4) 0.0115(8) Uani 1 1 d . . .
C47 C 0.4259(6) 0.4525(4) 0.7360(6) 0.0240(16) Uani 1 1 d . . .
H47 H 0.3749 0.4470 0.7932 0.029 Uiso 1 1 calc R . .
C13 C 0.8184(5) 0.6456(2) 0.4908(4) 0.0097(9) Uani 1 1 d . . .
F5 F 0.6933(3) 0.26366(17) 0.2721(3) 0.0239(7) Uani 1 1 d . . .
C27 C 0.7014(6) 0.3856(3) 0.0661(5) 0.0202(12) Uani 1 1 d . . .
H27 H 0.6656 0.3550 0.1140 0.024 Uiso 1 1 calc R . .
C20 C 1.0084(4) 0.5819(4) 0.4714(4) 0.0131(8) Uani 1 1 d U . .
F1 F 0.5511(4) 0.2607(2) 0.3949(3) 0.0284(9) Uani 1 1 d . . .
F3 F 0.4793(3) 0.29328(16) 0.1905(3) 0.0195(6) Uani 1 1 d . . .
N1 N 0.5525(4) 0.6359(2) 0.3189(4) 0.0131(8) Uani 1 1 d . . .
F2 F 0.5591(3) 0.19341(19) 0.1304(3) 0.0316(8) Uani 1 1 d . . .
F6 F 0.4163(3) 0.18982(18) 0.2535(3) 0.0301(8) Uani 1 1 d . . .
C12 C 0.4512(5) 0.6207(3) 0.3689(5) 0.0165(11) Uani 1 1 d . . .
H12 H 0.4553 0.5800 0.4157 0.020 Uiso 1 1 calc R . .
C37 C 0.4136(5) 0.5707(3) 0.0472(4) 0.0167(13) Uani 1 1 d . . .
H37 H 0.4802 0.6015 0.0425 0.020 Uiso 1 1 calc R . .
C7 C 0.6516(5) 0.7058(3) 0.1899(5) 0.0141(10) Uani 1 1 d . . .
C36 C 0.2835(5) 0.5861(4) -0.0144(4) 0.0198(10) Uani 1 1 d . . .
H36 H 0.2633 0.6270 -0.0607 0.024 Uiso 1 1 calc R . .
C33 C 0.3445(5) 0.4629(3) 0.1206(5) 0.0198(11) Uani 1 1 d . . .
H33 H 0.3643 0.4214 0.1652 0.024 Uiso 1 1 calc R . .
C43 C 0.9265(5) 0.4683(3) 0.6387(5) 0.0161(10) Uani 1 1 d . . .
H43 H 0.9133 0.5149 0.6546 0.019 Uiso 1 1 calc R . .
C1 C 0.7550(5) 0.6567(2) 0.2248(4) 0.0083(9) Uani 1 1 d U . .
F4 F 0.6302(3) 0.16019(17) 0.3355(3) 0.0299(8) Uani 1 1 d . . .
C26 C 0.6888(5) 0.4579(3) 0.0805(4) 0.0143(10) Uani 1 1 d . . .
C44 C 0.5759(5) 0.4698(3) 0.5636(5) 0.0151(10) Uani 1 1 d . . .
C8 C 0.5417(5) 0.6947(3) 0.2463(5) 0.0152(10) Uani 1 1 d . . .
C32 C 0.4441(5) 0.5089(3) 0.1161(4) 0.0147(10) Uani 1 1 d . . .
C21 C 1.1395(5) 0.5606(3) 0.5037(5) 0.0171(11) Uani 1 1 d . . .
H21 H 1.2002 0.5832 0.5685 0.021 Uiso 1 1 calc R . .
C14 C 0.7624(5) 0.7000(3) 0.5464(4) 0.0140(10) Uani 1 1 d . . .
H14 H 0.6726 0.7086 0.5194 0.017 Uiso 1 1 calc R . .
C10 C 0.3331(5) 0.7223(3) 0.2823(5) 0.0218(12) Uani 1 1 d . . .
H10 H 0.2605 0.7514 0.2706 0.026 Uiso 1 1 calc R . .
C23 C 1.0881(5) 0.4729(3) 0.3453(5) 0.0193(11) Uani 1 1 d . . .
H23 H 1.1128 0.4364 0.3007 0.023 Uiso 1 1 calc R . .
C25 C 0.6172(5) 0.4272(3) 0.3177(4) 0.0153(10) Uani 1 1 d . . .
H25A H 0.6733 0.3884 0.3101 0.018 Uiso 1 1 calc R . .
H25B H 0.5295 0.4105 0.3144 0.018 Uiso 1 1 calc R . .
C30 C 0.8055(6) 0.4763(3) -0.0792(5) 0.0241(12) Uani 1 1 d . . .
H30 H 0.8402 0.5065 -0.1286 0.029 Uiso 1 1 calc R . .
C49 C 0.5637(5) 0.5227(3) 0.6452(5) 0.0183(11) Uani 1 1 d . . .
H49 H 0.6055 0.5649 0.6416 0.022 Uiso 1 1 calc R . .
C46 C 0.4360(6) 0.3982(3) 0.6550(6) 0.0247(14) Uani 1 1 d . . .
H46 H 0.3925 0.3566 0.6587 0.030 Uiso 1 1 calc R . .
C31 C 0.7422(5) 0.5030(3) 0.0068(5) 0.0193(11) Uani 1 1 d . . .
H31 H 0.7352 0.5508 0.0154 0.023 Uiso 1 1 calc R . .
C2 C 0.8630(5) 0.6653(3) 0.1733(5) 0.0163(10) Uani 1 1 d . . .
H2 H 0.9336 0.6348 0.1955 0.020 Uiso 1 1 calc R . .
O01A O 1.0794(4) 0.6965(2) 0.0635(4) 0.0313(10) Uani 1 1 d . . .
C9 C 0.4349(5) 0.7378(3) 0.2285(5) 0.0185(11) Uani 1 1 d . . .
H9 H 0.4309 0.7779 0.1799 0.022 Uiso 1 1 calc R . .
C28 C 0.7668(5) 0.3599(3) -0.0191(5) 0.0228(12) Uani 1 1 d . . .
H28 H 0.7766 0.3122 -0.0274 0.027 Uiso 1 1 calc R . .
C39 C 0.8486(6) 0.3609(3) 0.5311(5) 0.0229(12) Uani 1 1 d . . .
H39 H 0.7837 0.3355 0.4751 0.027 Uiso 1 1 calc R . .
C6 C 0.6548(5) 0.7582(3) 0.1040(5) 0.0178(11) Uani 1 1 d . . .
H6 H 0.5844 0.7888 0.0803 0.021 Uiso 1 1 calc R . .
C42 C 1.0402(6) 0.4349(4) 0.7042(5) 0.0229(13) Uani 1 1 d . . .
H42 H 1.1041 0.4596 0.7627 0.027 Uiso 1 1 calc R . .
C18 C 1.0323(5) 0.6784(3) 0.6287(5) 0.0174(11) Uani 1 1 d . . .
H18 H 1.1223 0.6706 0.6557 0.021 Uiso 1 1 calc R . .
C24 C 0.9598(5) 0.4945(3) 0.3178(5) 0.0162(10) Uani 1 1 d . . .
H24 H 0.8987 0.4715 0.2541 0.019 Uiso 1 1 calc R . .
C17 C 0.9757(6) 0.7301(3) 0.6825(5) 0.0188(12) Uani 1 1 d . . .
H17 H 1.0270 0.7577 0.7462 0.023 Uiso 1 1 calc R . .
C34 C 0.2152(5) 0.4784(3) 0.0590(5) 0.0234(12) Uani 1 1 d . . .
H34 H 0.1487 0.4471 0.0616 0.028 Uiso 1 1 calc R . .
C40 C 0.9645(6) 0.3282(3) 0.5987(5) 0.0285(14) Uani 1 1 d . . .
H40 H 0.9769 0.2811 0.5859 0.034 Uiso 1 1 calc R . .
C29 C 0.8179(5) 0.4063(3) -0.0924(5) 0.0251(13) Uani 1 1 d . . .
H29 H 0.8607 0.3893 -0.1507 0.030 Uiso 1 1 calc R . .
C35 C 0.1850(5) 0.5405(3) -0.0064(5) 0.0222(12) Uani 1 1 d . . .
H35 H 0.0979 0.5515 -0.0450 0.027 Uiso 1 1 calc R . .
C41 C 1.0598(6) 0.3647(3) 0.6834(5) 0.0260(13) Uani 1 1 d . . .
H41 H 1.1370 0.3427 0.7266 0.031 Uiso 1 1 calc R . .
C38 C 0.8316(5) 0.4316(3) 0.5486(4) 0.0135(10) Uani 1 1 d . . .
C3 C 0.8648(5) 0.7197(3) 0.0886(5) 0.0163(10) Uani 1 1 d . . .
C48 C 0.4899(6) 0.5139(3) 0.7324(5) 0.0222(12) Uani 1 1 d . . .
H48 H 0.4842 0.5496 0.7881 0.027 Uiso 1 1 calc R . .
C4 C 0.9801(5) 0.7302(3) 0.0364(5) 0.0208(12) Uani 1 1 d . . .
H4 H 0.9750 0.7658 -0.0223 0.025 Uiso 1 1 calc R . .
C22 C 1.1798(5) 0.5062(3) 0.4404(5) 0.0182(11) Uani 1 1 d . . .
H22 H 1.2673 0.4923 0.4613 0.022 Uiso 1 1 calc R . .
C11 C 0.3418(5) 0.6626(3) 0.3538(5) 0.0196(11) Uani 1 1 d . . .
H11 H 0.2750 0.6507 0.3913 0.024 Uiso 1 1 calc R . .
O02G O 0.8308(4) 0.8340(2) 0.7839(3) 0.0212(8) Uani 1 1 d . . .
C45 C 0.5110(5) 0.4062(3) 0.5687(5) 0.0202(11) Uani 1 1 d . . .
H45 H 0.5184 0.3700 0.5147 0.024 Uiso 1 1 calc R . .
C5 C 0.7606(6) 0.7657(3) 0.0532(5) 0.0177(11) Uani 1 1 d . . .
H5 H 0.7622 0.8011 -0.0042 0.021 Uiso 1 1 calc R . .
C15 C 0.8408(5) 0.7410(3) 0.6414(5) 0.0155(10) Uani 1 1 d . . .
C19 C 0.9540(5) 0.6374(3) 0.5331(5) 0.0138(10) Uani 1 1 d . . .
C16 C 0.7760(6) 0.7973(3) 0.6967(5) 0.0179(11) Uani 1 1 d . . .
H16 H 0.6869 0.8048 0.6614 0.021 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C13 2.047(5) . ?
Ir1 C1 2.047(5) . ?
Ir1 N1 2.061(4) . ?
Ir1 N2 2.067(4) . ?
Ir1 P1 2.3938(13) . ?
Ir1 P2 2.4147(13) . ?
P1 C26 1.810(5) . ?
P1 C32 1.826(5) . ?
P1 C25 1.837(5) . ?
P2 C44 1.821(5) . ?
P2 C38 1.830(5) . ?
P2 C25 1.850(5) . ?
P3 F2 1.579(4) . ?
P3 F6 1.598(4) . ?
P3 F4 1.602(4) . ?
P3 F5 1.607(4) . ?
P3 F3 1.607(3) . ?
P3 F1 1.610(4) . ?
N2 C24 1.346(6) . ?
N2 C20 1.378(7) . ?
C47 C48 1.365(9) . ?
C47 C46 1.392(10) . ?
C47 H47 0.9300 . ?
C13 C19 1.394(7) . ?
C13 C14 1.414(7) . ?
C27 C28 1.385(8) . ?
C27 C26 1.410(8) . ?
C27 H27 0.9300 . ?
C20 C21 1.397(7) . ?
C20 C19 1.456(9) . ?
N1 C12 1.351(6) . ?
N1 C8 1.370(7) . ?
C12 C11 1.381(7) . ?
C12 H12 0.9300 . ?
C37 C36 1.395(7) . ?
C37 C32 1.400(8) . ?
C37 H37 0.9300 . ?
C7 C6 1.384(8) . ?
C7 C1 1.418(7) . ?
C7 C8 1.461(7) . ?
C36 C35 1.378(9) . ?
C36 H36 0.9300 . ?
C33 C32 1.384(7) . ?
C33 C34 1.388(8) . ?
C33 H33 0.9300 . ?
C43 C42 1.385(8) . ?
C43 C38 1.400(7) . ?
C43 H43 0.9300 . ?
C1 C2 1.404(7) . ?
C26 C31 1.397(7) . ?
C44 C49 1.380(7) . ?
C44 C45 1.410(8) . ?
C8 C9 1.371(8) . ?
C21 C22 1.381(7) . ?
C21 H21 0.9300 . ?
C14 C15 1.393(7) . ?
C14 H14 0.9300 . ?
C10 C11 1.379(8) . ?
C10 C9 1.383(8) . ?
C10 H10 0.9300 . ?
C23 C24 1.371(7) . ?
C23 C22 1.382(8) . ?
C23 H23 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C30 C29 1.364(9) . ?
C30 C31 1.385(7) . ?
C30 H30 0.9300 . ?
C49 C48 1.387(7) . ?
C49 H49 0.9300 . ?
C46 C45 1.386(8) . ?
C46 H46 0.9300 . ?
C31 H31 0.9300 . ?
C2 C3 1.400(7) . ?
C2 H2 0.9300 . ?
O01A C4 1.201(7) . ?
C9 H9 0.9300 . ?
C28 C29 1.397(8) . ?
C28 H28 0.9300 . ?
C39 C38 1.393(8) . ?
C39 C40 1.404(8) . ?
C39 H39 0.9300 . ?
C6 C5 1.376(8) . ?
C6 H6 0.9300 . ?
C42 C41 1.395(9) . ?
C42 H42 0.9300 . ?
C18 C17 1.368(8) . ?
C18 C19 1.397(7) . ?
C18 H18 0.9300 . ?
C24 H24 0.9300 . ?
C17 C15 1.392(8) . ?
C17 H17 0.9300 . ?
C34 C35 1.387(8) . ?
C34 H34 0.9300 . ?
C40 C41 1.371(9) . ?
C40 H40 0.9300 . ?
C29 H29 0.9300 . ?
C35 H35 0.9300 . ?
C41 H41 0.9300 . ?
C3 C5 1.385(8) . ?
C3 C4 1.483(7) . ?
C48 H48 0.9300 . ?
C4 H4 0.9300 . ?
C22 H22 0.9300 . ?
C11 H11 0.9300 . ?
O02G C16 1.207(6) . ?
C45 H45 0.9300 . ?
C5 H5 0.9300 . ?
C15 C16 1.489(8) . ?
C16 H16 0.9300 . ?

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
C13 Ir1 C1 87.08(17) . . ?
C13 Ir1 N1 91.83(18) . . ?
C1 Ir1 N1 79.54(18) . . ?
C13 Ir1 N2 79.05(17) . . ?
C1 Ir1 N2 91.56(17) . . ?
N1 Ir1 N2 167.62(16) . . ?
C13 Ir1 P1 172.46(13) . . ?
C1 Ir1 P1 100.44(13) . . ?
N1 Ir1 P1 90.06(12) . . ?
N2 Ir1 P1 100.07(12) . . ?
C13 Ir1 P2 101.61(13) . . ?
C1 Ir1 P2 170.76(13) . . ?
N1 Ir1 P2 103.06(12) . . ?
N2 Ir1 P2 87.09(12) . . ?
P1 Ir1 P2 70.85(4) . . ?
C26 P1 C32 104.6(2) . . ?
C26 P1 C25 107.6(2) . . ?
C32 P1 C25 106.2(2) . . ?
C26 P1 Ir1 122.32(17) . . ?
C32 P1 Ir1 118.43(17) . . ?
C25 P1 Ir1 95.77(16) . . ?
C44 P2 C38 102.0(2) . . ?
C44 P2 C25 106.9(2) . . ?
C38 P2 C25 105.2(2) . . ?
C44 P2 Ir1 128.69(18) . . ?
C38 P2 Ir1 116.55(17) . . ?
C25 P2 Ir1 94.74(16) . . ?
F2 P3 F6 90.9(2) . . ?
F2 P3 F4 90.8(2) . . ?
F6 P3 F4 90.5(2) . . ?
F2 P3 F5 90.2(2) . . ?
F6 P3 F5 178.9(2) . . ?
F4 P3 F5 89.70(19) . . ?
F2 P3 F3 90.40(19) . . ?
F6 P3 F3 89.73(19) . . ?
F4 P3 F3 178.7(2) . . ?
F5 P3 F3 90.00(18) . . ?
F2 P3 F1 179.1(2) . . ?
F6 P3 F1 89.9(2) . . ?
F4 P3 F1 89.7(2) . . ?
F5 P3 F1 89.0(2) . . ?
F3 P3 F1 89.05(19) . . ?
C24 N2 C20 118.2(4) . . ?
C24 N2 Ir1 126.0(3) . . ?
C20 N2 Ir1 115.7(3) . . ?
C48 C47 C46 120.7(5) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C19 C13 C14 116.6(4) . . ?
C19 C13 Ir1 115.6(3) . . ?
C14 C13 Ir1 127.7(4) . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
N2 C20 C21 119.9(6) . . ?
N2 C20 C19 114.6(4) . . ?
C21 C20 C19 125.4(5) . . ?
C12 N1 C8 117.2(4) . . ?
C12 N1 Ir1 126.3(3) . . ?
C8 N1 Ir1 116.4(3) . . ?
N1 C12 C11 123.2(5) . . ?
N1 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C36 C37 C32 120.0(6) . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C6 C7 C1 121.1(5) . . ?
C6 C7 C8 123.5(5) . . ?
C1 C7 C8 115.3(5) . . ?
C35 C36 C37 119.9(6) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C32 C33 C34 120.3(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C42 C43 C38 119.8(5) . . ?
C42 C43 H43 120.1 . . ?
C38 C43 H43 120.1 . . ?
C2 C1 C7 117.3(4) . . ?
C2 C1 Ir1 128.2(4) . . ?
C7 C1 Ir1 114.4(3) . . ?
C31 C26 C27 118.9(5) . . ?
C31 C26 P1 118.5(4) . . ?
C27 C26 P1 122.4(4) . . ?
C49 C44 C45 119.1(5) . . ?
C49 C44 P2 120.1(4) . . ?
C45 C44 P2 120.5(4) . . ?
N1 C8 C9 121.6(5) . . ?
N1 C8 C7 114.1(5) . . ?
C9 C8 C7 124.3(5) . . ?
C33 C32 C37 119.4(5) . . ?
C33 C32 P1 123.6(4) . . ?
C37 C32 P1 117.0(4) . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C11 C10 C9 118.4(5) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
P1 C25 P2 98.2(3) . . ?
P1 C25 H25A 112.1 . . ?
P2 C25 H25A 112.1 . . ?
P1 C25 H25B 112.1 . . ?
P2 C25 H25B 112.1 . . ?
H25A C25 H25B 109.8 . . ?
C29 C30 C31 121.0(5) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C44 C49 C48 121.1(5) . . ?
C44 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C45 C46 C47 120.0(6) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C30 C31 C26 119.9(5) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C8 C9 C10 120.5(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C27 C28 C29 119.3(6) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C38 C39 C40 119.4(6) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C5 C6 C7 120.9(5) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C43 C42 C41 120.6(6) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C17 C18 C19 119.6(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N2 C24 C23 123.6(5) . . ?
N2 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
C18 C17 C15 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C15 C17 H17 120.2 . . ?
C35 C34 C33 120.1(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C41 C40 C39 120.9(6) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C40 C41 C42 119.5(6) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C39 C38 C43 119.7(5) . . ?
C39 C38 P2 122.7(4) . . ?
C43 C38 P2 117.6(4) . . ?
C5 C3 C2 121.1(5) . . ?
C5 C3 C4 118.3(5) . . ?
C2 C3 C4 120.6(5) . . ?
C47 C48 C49 119.6(5) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
O01A C4 C3 125.4(5) . . ?
O01A C4 H4 117.3 . . ?
C3 C4 H4 117.3 . . ?
C21 C22 C23 118.9(5) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C10 C11 C12 119.1(5) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C46 C45 C44 119.4(5) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C6 C5 C3 119.2(5) . . ?
C6 C5 H5 120.4 . . ?
C3 C5 H5 120.4 . . ?
C17 C15 C14 121.0(5) . . ?
C17 C15 C16 121.1(5) . . ?
C14 C15 C16 117.9(5) . . ?
C13 C19 C18 122.8(5) . . ?
C13 C19 C20 115.0(4) . . ?
C18 C19 C20 122.2(4) . . ?
O02G C16 C15 124.8(5) . . ?
O02G C16 H16 117.6 . . ?
C15 C16 H16 117.6 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.339
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.143
####################################################################### 
# 
# 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_17032403
_database_code_depnum_ccdc_archive 'CCDC 1839170'
_audit_update_record             
;
2018-04-24 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H38 F6 Ir N2 O2 P3'
_chemical_formula_weight         1097.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.4083(5)
_cell_length_b                   13.0416(3)
_cell_length_c                   20.5524(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.427(3)
_cell_angle_gamma                90.00
_cell_volume                     4426.79(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    3.193
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30936
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         30.18
_reflns_number_total             11407
_reflns_number_gt                9113
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0211P)²+3.2271P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11407
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0727
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.246091(8) 0.671110(10) 0.674566(6) 0.01702(4) Uani 1 1 d . . .
P2 P 0.35271(5) 0.72904(7) 0.77109(4) 0.01867(19) Uani 1 1 d . . .
P1 P 0.22873(5) 0.55141(7) 0.75493(4) 0.01776(18) Uani 1 1 d . . .
P3 P 0.59590(7) 0.71023(8) 1.00573(6) 0.0351(3) Uani 1 1 d . . .
N2 N 0.33665(16) 0.5983(2) 0.64669(13) 0.0198(6) Uani 1 1 d . . .
C2 C 0.2704(2) 0.7806(3) 0.61176(16) 0.0229(8) Uani 1 1 d . . .
C18 C 0.3669(2) 0.6520(3) 0.60335(17) 0.0241(8) Uani 1 1 d . . .
F4 F 0.58673(18) 0.7742(2) 1.06839(14) 0.0618(8) Uani 1 1 d . . .
C7 C 0.0860(2) 0.6746(3) 0.56941(17) 0.0247(8) Uani 1 1 d . . .
C44 C 0.0730(2) 0.5873(3) 0.75695(18) 0.0226(8) Uani 1 1 d . . .
H44 H 0.0578 0.5622 0.7123 0.027 Uiso 1 1 calc R . .
N1 N 0.14574(17) 0.7529(2) 0.67877(14) 0.0195(6) Uani 1 1 d . . .
C33 C 0.3369(3) 0.9388(3) 0.7903(3) 0.0451(12) Uani 1 1 d . . .
H33 H 0.3433 0.9465 0.7473 0.054 Uiso 1 1 calc R . .
C12 C 0.1426(2) 0.8144(3) 0.73067(18) 0.0257(8) Uani 1 1 d . . .
H12 H 0.1883 0.8194 0.7691 0.031 Uiso 1 1 calc R . .
F2 F 0.60589(19) 0.6460(2) 0.94346(12) 0.0652(9) Uani 1 1 d . . .
C26 C 0.4582(2) 0.8257(3) 0.71202(18) 0.0263(8) Uani 1 1 d . . .
H26 H 0.4154 0.8704 0.6926 0.032 Uiso 1 1 calc R . .
C50 C 0.1939(2) 0.3764(3) 0.67222(18) 0.0264(8) Uani 1 1 d . . .
H50 H 0.1955 0.4198 0.6368 0.032 Uiso 1 1 calc R . .
C39 C 0.1543(2) 0.5891(3) 0.79607(16) 0.0189(7) Uani 1 1 d . . .
C43 C 0.0148(2) 0.6228(3) 0.78396(19) 0.0288(9) Uani 1 1 d . . .
H43 H -0.0395 0.6213 0.7575 0.035 Uiso 1 1 calc R . .
C45 C 0.2060(2) 0.4153(3) 0.73740(17) 0.0207(7) Uani 1 1 d . . .
C1 C 0.1607(2) 0.6233(3) 0.58555(16) 0.0203(7) Uani 1 1 d . . .
F3 F 0.6538(2) 0.7933(3) 0.99331(17) 0.0799(10) Uani 1 1 d . . .
C4 C 0.1101(2) 0.5411(3) 0.47347(17) 0.0261(8) Uani 1 1 d . . .
C13 C 0.2342(2) 0.8765(3) 0.59488(17) 0.0274(8) Uani 1 1 d . . .
H13 H 0.1932 0.8961 0.6122 0.033 Uiso 1 1 calc R . .
C31 C 0.3743(2) 0.6274(3) 0.83493(16) 0.0208(7) Uani 1 1 d . . .
H31 H 0.4211 0.6292 0.8726 0.025 Uiso 1 1 calc R . .
C5 C 0.0380(2) 0.5943(3) 0.45866(18) 0.0325(9) Uani 1 1 d . . .
H5 H -0.0020 0.5851 0.4166 0.039 Uiso 1 1 calc R . .
C40 C 0.1758(2) 0.6257(3) 0.86268(18) 0.0329(9) Uani 1 1 d . . .
H40 H 0.2300 0.6265 0.8896 0.039 Uiso 1 1 calc R . .
C42 C 0.0368(2) 0.6603(3) 0.8499(2) 0.0361(10) Uani 1 1 d . . .
H42 H -0.0025 0.6850 0.8678 0.043 Uiso 1 1 calc R . .
C49 C 0.1794(2) 0.2719(3) 0.6598(2) 0.0338(9) Uani 1 1 d . . .
H49 H 0.1718 0.2456 0.6162 0.041 Uiso 1 1 calc R . .
C47 C 0.1869(2) 0.2460(3) 0.7770(2) 0.0346(10) Uani 1 1 d . . .
H47 H 0.1841 0.2022 0.8119 0.042 Uiso 1 1 calc R . .
C41 C 0.1172(3) 0.6611(4) 0.8894(2) 0.0424(11) Uani 1 1 d . . .
H41 H 0.1321 0.6856 0.9342 0.051 Uiso 1 1 calc R . .
C25 C 0.4493(2) 0.7479(3) 0.75568(16) 0.0218(8) Uani 1 1 d . . .
C6 C 0.0255(2) 0.6607(3) 0.50608(19) 0.0318(9) Uani 1 1 d . . .
H6 H -0.0230 0.6965 0.4963 0.038 Uiso 1 1 calc R . .
C35 C 0.3115(3) 1.0136(4) 0.8874(2) 0.0456(12) Uani 1 1 d . . .
H35 H 0.3028 1.0712 0.9108 0.055 Uiso 1 1 calc R . .
C16 C 0.3558(3) 0.8199(3) 0.54091(18) 0.0329(9) Uani 1 1 d . . .
H16 H 0.3962 0.8004 0.5228 0.039 Uiso 1 1 calc R . .
C9 C 0.0086(2) 0.8006(3) 0.6189(2) 0.0396(11) Uani 1 1 d . . .
H9 H -0.0368 0.7961 0.5801 0.048 Uiso 1 1 calc R . .
F1 F 0.6669(2) 0.6476(3) 1.05594(13) 0.0785(11) Uani 1 1 d . . .
C48 C 0.1764(2) 0.2080(3) 0.7119(2) 0.0367(10) Uani 1 1 d . . .
H48 H 0.1671 0.1384 0.7033 0.044 Uiso 1 1 calc R . .
O2 O 0.1651(2) 1.0763(2) 0.55347(18) 0.0594(10) Uani 1 1 d . . .
F6 F 0.5201(2) 0.7669(3) 0.95476(18) 0.0950(12) Uani 1 1 d . . .
C36 C 0.3124(3) 0.9188(4) 0.9150(2) 0.0467(12) Uani 1 1 d . . .
H36 H 0.3024 0.9112 0.9565 0.056 Uiso 1 1 calc R . .
C21 C 0.4225(2) 0.4574(3) 0.64219(19) 0.0318(9) Uani 1 1 d . . .
H21 H 0.4393 0.3905 0.6550 0.038 Uiso 1 1 calc R . .
C30 C 0.5148(2) 0.6833(3) 0.7851(2) 0.0309(9) Uani 1 1 d . . .
H30 H 0.5101 0.6308 0.8142 0.037 Uiso 1 1 calc R . .
C22 C 0.3654(2) 0.5031(3) 0.66590(17) 0.0237(8) Uani 1 1 d . . .
H22 H 0.3458 0.4671 0.6964 0.028 Uiso 1 1 calc R . .
O1 O 0.08374(19) 0.4540(3) 0.36664(14) 0.0562(9) Uani 1 1 d . . .
C19 C 0.4277(2) 0.6095(3) 0.58087(19) 0.0349(10) Uani 1 1 d . . .
H19 H 0.4502 0.6478 0.5532 0.042 Uiso 1 1 calc R . .
C10 C 0.0071(3) 0.8624(4) 0.6725(2) 0.0451(12) Uani 1 1 d . . .
H10 H -0.0394 0.8991 0.6705 0.054 Uiso 1 1 calc R . .
C8 C 0.0778(2) 0.7446(3) 0.62256(18) 0.0269(8) Uani 1 1 d . . .
C46 C 0.2018(2) 0.3505(3) 0.78998(19) 0.0259(8) Uani 1 1 d . . .
H46 H 0.2089 0.3767 0.8336 0.031 Uiso 1 1 calc R . .
C17 C 0.3308(2) 0.7527(3) 0.58320(17) 0.0258(8) Uani 1 1 d . . .
C32 C 0.3221(2) 0.5505(3) 0.82680(16) 0.0196(7) Uani 1 1 d . . .
H32 H 0.3332 0.4963 0.8578 0.024 Uiso 1 1 calc R . .
C27 C 0.5306(2) 0.8372(3) 0.6972(2) 0.0332(9) Uani 1 1 d . . .
H27 H 0.5356 0.8883 0.6672 0.040 Uiso 1 1 calc R . .
C3 C 0.1705(2) 0.5558(3) 0.53607(17) 0.0225(8) Uani 1 1 d . . .
H3 H 0.2188 0.5195 0.5452 0.027 Uiso 1 1 calc R . .
C38 C 0.3408(2) 0.8423(3) 0.81855(17) 0.0224(8) Uani 1 1 d . . .
F5 F 0.5343(3) 0.6278(3) 1.0166(2) 0.1142(15) Uani 1 1 d . . .
C11 C 0.0752(2) 0.8697(3) 0.7294(2) 0.0340(9) Uani 1 1 d . . .
H11 H 0.0753 0.9114 0.7661 0.041 Uiso 1 1 calc R . .
C29 C 0.5871(2) 0.6969(3) 0.7711(2) 0.0389(10) Uani 1 1 d . . .
H29 H 0.6310 0.6544 0.7917 0.047 Uiso 1 1 calc R . .
C37 C 0.3282(3) 0.8335(3) 0.8815(2) 0.0405(11) Uani 1 1 d . . .
H37 H 0.3304 0.7692 0.9015 0.049 Uiso 1 1 calc R . .
C28 C 0.5944(3) 0.7727(4) 0.7271(2) 0.0401(11) Uani 1 1 d . . .
H28 H 0.6428 0.7805 0.7174 0.048 Uiso 1 1 calc R . .
C20 C 0.4547(2) 0.5111(4) 0.59944(19) 0.0371(10) Uani 1 1 d . . .
H20 H 0.4939 0.4817 0.5834 0.044 Uiso 1 1 calc R . .
C23 C 0.1260(3) 0.4687(3) 0.42497(19) 0.0370(10) Uani 1 1 d . . .
H23 H 0.1733 0.4302 0.4405 0.044 Uiso 1 1 calc R . .
C15 C 0.3205(3) 0.9148(3) 0.52601(19) 0.0362(10) Uani 1 1 d . . .
H15 H 0.3377 0.9600 0.4984 0.043 Uiso 1 1 calc R . .
C14 C 0.2588(3) 0.9438(3) 0.55221(19) 0.0331(9) Uani 1 1 d . . .
C34 C 0.3236(3) 1.0239(3) 0.8251(3) 0.0592(15) Uani 1 1 d . . .
H34 H 0.3227 1.0887 0.8060 0.071 Uiso 1 1 calc R . .
C24 C 0.2185(3) 1.0428(3) 0.5333(2) 0.0460(12) Uani 1 1 d . . .
H24 H 0.2353 1.0837 0.5033 0.055 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.056(3) . ?
Ir1 C2 2.057(3) . ?
Ir1 N2 2.070(3) . ?
Ir1 N1 2.072(3) . ?
Ir1 P1 2.3605(9) . ?
Ir1 P2 2.3714(9) . ?
P2 C38 1.817(4) . ?
P2 C31 1.819(3) . ?
P2 C25 1.824(4) . ?
P1 C32 1.818(3) . ?
P1 C39 1.824(3) . ?
P1 C45 1.830(3) . ?
P3 F3 1.554(3) . ?
P3 F1 1.566(3) . ?
P3 F5 1.584(4) . ?
P3 F4 1.584(3) . ?
P3 F6 1.584(3) . ?
P3 F2 1.584(3) . ?
N2 C22 1.351(5) . ?
N2 C18 1.363(4) . ?
C2 C13 1.394(5) . ?
C2 C17 1.405(5) . ?
C18 C19 1.396(5) . ?
C18 C17 1.459(5) . ?
C7 C6 1.403(5) . ?
C7 C1 1.407(5) . ?
C7 C8 1.465(5) . ?
C44 C43 1.380(5) . ?
C44 C39 1.390(5) . ?
C44 H44 0.9300 . ?
N1 C12 1.349(4) . ?
N1 C8 1.372(4) . ?
C33 C38 1.379(5) . ?
C33 C34 1.379(6) . ?
C33 H33 0.9300 . ?
C12 C11 1.371(5) . ?
C12 H12 0.9300 . ?
C26 C27 1.395(5) . ?
C26 C25 1.396(5) . ?
C26 H26 0.9300 . ?
C50 C45 1.385(5) . ?
C50 C49 1.394(5) . ?
C50 H50 0.9300 . ?
C39 C40 1.385(5) . ?
C43 C42 1.377(5) . ?
C43 H43 0.9300 . ?
C45 C46 1.392(5) . ?
C1 C3 1.395(5) . ?
C4 C5 1.382(5) . ?
C4 C3 1.393(5) . ?
C4 C23 1.462(5) . ?
C13 C14 1.400(5) . ?
C13 H13 0.9300 . ?
C31 C32 1.328(5) . ?
C31 H31 0.9300 . ?
C5 C6 1.371(5) . ?
C5 H5 0.9300 . ?
C40 C41 1.382(5) . ?
C40 H40 0.9300 . ?
C42 C41 1.379(6) . ?
C42 H42 0.9300 . ?
C49 C48 1.370(6) . ?
C49 H49 0.9300 . ?
C47 C48 1.384(6) . ?
C47 C46 1.397(5) . ?
C47 H47 0.9300 . ?
C41 H41 0.9300 . ?
C25 C30 1.392(5) . ?
C6 H6 0.9300 . ?
C35 C36 1.359(6) . ?
C35 C34 1.369(7) . ?
C35 H35 0.9300 . ?
C16 C15 1.373(6) . ?
C16 C17 1.397(5) . ?
C16 H16 0.9300 . ?
C9 C10 1.371(6) . ?
C9 C8 1.391(5) . ?
C9 H9 0.9300 . ?
C48 H48 0.9300 . ?
O2 C24 1.213(6) . ?
C36 C37 1.381(6) . ?
C36 H36 0.9300 . ?
C21 C22 1.374(5) . ?
C21 C20 1.374(5) . ?
C21 H21 0.9300 . ?
C30 C29 1.389(5) . ?
C30 H30 0.9300 . ?
C22 H22 0.9300 . ?
O1 C23 1.207(4) . ?
C19 C20 1.378(6) . ?
C19 H19 0.9300 . ?
C10 C11 1.380(6) . ?
C10 H10 0.9300 . ?
C46 H46 0.9300 . ?
C32 H32 0.9300 . ?
C27 C28 1.374(6) . ?
C27 H27 0.9300 . ?
C3 H3 0.9300 . ?
C38 C37 1.383(5) . ?
C11 H11 0.9300 . ?
C29 C28 1.373(6) . ?
C29 H29 0.9300 . ?
C37 H37 0.9300 . ?
C28 H28 0.9300 . ?
C20 H20 0.9300 . ?
C23 H23 0.9300 . ?
C15 C14 1.397(6) . ?
C15 H15 0.9300 . ?
C14 C24 1.462(6) . ?
C34 H34 0.9300 . ?
C24 H24 0.9300 . ?

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
C1 Ir1 C2 83.47(13) . . ?
C1 Ir1 N2 90.80(12) . . ?
C2 Ir1 N2 79.57(13) . . ?
C1 Ir1 N1 79.15(12) . . ?
C2 Ir1 N1 90.68(13) . . ?
N2 Ir1 N1 166.79(10) . . ?
C1 Ir1 P1 101.87(9) . . ?
C2 Ir1 P1 174.63(9) . . ?
N2 Ir1 P1 99.64(8) . . ?
N1 Ir1 P1 90.88(8) . . ?
C1 Ir1 P2 174.65(10) . . ?
C2 Ir1 P2 92.41(9) . . ?
N2 Ir1 P2 85.09(7) . . ?
N1 Ir1 P2 104.38(8) . . ?
P1 Ir1 P2 82.23(3) . . ?
C38 P2 C31 103.76(16) . . ?
C38 P2 C25 104.56(16) . . ?
C31 P2 C25 103.41(17) . . ?
C38 P2 Ir1 121.08(12) . . ?
C31 P2 Ir1 107.44(12) . . ?
C25 P2 Ir1 114.74(11) . . ?
C32 P1 C39 102.02(15) . . ?
C32 P1 C45 103.65(16) . . ?
C39 P1 C45 102.21(16) . . ?
C32 P1 Ir1 107.09(12) . . ?
C39 P1 Ir1 114.38(11) . . ?
C45 P1 Ir1 124.86(12) . . ?
F3 P3 F1 93.1(2) . . ?
F3 P3 F5 178.0(2) . . ?
F1 P3 F5 88.9(2) . . ?
F3 P3 F4 90.21(16) . . ?
F1 P3 F4 90.03(16) . . ?
F5 P3 F4 89.74(19) . . ?
F3 P3 F6 90.8(2) . . ?
F1 P3 F6 176.0(2) . . ?
F5 P3 F6 87.2(2) . . ?
F4 P3 F6 90.86(18) . . ?
F3 P3 F2 89.61(18) . . ?
F1 P3 F2 89.49(15) . . ?
F5 P3 F2 90.5(2) . . ?
F4 P3 F2 179.48(19) . . ?
F6 P3 F2 89.63(17) . . ?
C22 N2 C18 118.6(3) . . ?
C22 N2 Ir1 125.8(2) . . ?
C18 N2 Ir1 115.6(2) . . ?
C13 C2 C17 117.9(3) . . ?
C13 C2 Ir1 127.8(3) . . ?
C17 C2 Ir1 114.3(3) . . ?
N2 C18 C19 120.2(4) . . ?
N2 C18 C17 115.2(3) . . ?
C19 C18 C17 124.6(3) . . ?
C6 C7 C1 121.6(3) . . ?
C6 C7 C8 123.4(3) . . ?
C1 C7 C8 114.9(3) . . ?
C43 C44 C39 120.3(3) . . ?
C43 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?
C12 N1 C8 118.2(3) . . ?
C12 N1 Ir1 125.8(2) . . ?
C8 N1 Ir1 116.0(2) . . ?
C38 C33 C34 120.7(4) . . ?
C38 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
N1 C12 C11 123.1(3) . . ?
N1 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C45 C50 C49 119.9(4) . . ?
C45 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C40 C39 C44 119.0(3) . . ?
C40 C39 P1 122.8(3) . . ?
C44 C39 P1 118.0(2) . . ?
C42 C43 C44 120.2(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C50 C45 C46 120.0(3) . . ?
C50 C45 P1 120.2(3) . . ?
C46 C45 P1 119.8(3) . . ?
C3 C1 C7 116.4(3) . . ?
C3 C1 Ir1 128.3(3) . . ?
C7 C1 Ir1 114.8(2) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 C23 121.9(3) . . ?
C3 C4 C23 117.9(4) . . ?
C2 C13 C14 121.0(4) . . ?
C2 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C32 C31 P2 118.9(3) . . ?
C32 C31 H31 120.6 . . ?
P2 C31 H31 120.6 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C41 C40 C39 120.3(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C41 C42 C43 119.9(4) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C48 C49 C50 120.1(4) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C47 C46 119.6(4) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C42 C41 C40 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C30 C25 C26 118.5(3) . . ?
C30 C25 P2 121.1(3) . . ?
C26 C25 P2 120.3(3) . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C49 C48 C47 120.8(4) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C35 C36 C37 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C22 C21 C20 119.5(4) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C29 C30 C25 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
N2 C22 C21 122.6(3) . . ?
N2 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N1 C8 C9 120.4(3) . . ?
N1 C8 C7 114.6(3) . . ?
C9 C8 C7 125.0(3) . . ?
C45 C46 C47 119.7(4) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C16 C17 C2 121.2(4) . . ?
C16 C17 C18 123.4(4) . . ?
C2 C17 C18 115.3(3) . . ?
C31 C32 P1 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
P1 C32 H32 120.1 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C1 C3 C4 122.0(3) . . ?
C1 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C33 C38 C37 117.9(4) . . ?
C33 C38 P2 121.0(3) . . ?
C37 C38 P2 120.9(3) . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C28 C29 C30 120.5(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C36 C37 C38 121.0(4) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
O1 C23 C4 126.3(4) . . ?
O1 C23 H23 116.9 . . ?
C4 C23 H23 116.9 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 C24 120.3(4) . . ?
C15 C14 C24 119.9(4) . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
O2 C24 C14 125.6(4) . . ?
O2 C24 H24 117.2 . . ?
C14 C24 H24 117.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ir1 P2 C38 118.1(11) . . . . ?
C2 Ir1 P2 C38 78.65(18) . . . . ?
N2 Ir1 P2 C38 157.97(16) . . . . ?
N1 Ir1 P2 C38 -12.67(16) . . . . ?
P1 Ir1 P2 C38 -101.58(14) . . . . ?
C1 Ir1 P2 C31 -123.1(11) . . . . ?
C2 Ir1 P2 C31 -162.63(16) . . . . ?
N2 Ir1 P2 C31 -83.32(14) . . . . ?
N1 Ir1 P2 C31 106.04(14) . . . . ?
P1 Ir1 P2 C31 17.13(12) . . . . ?
C1 Ir1 P2 C25 -8.8(11) . . . . ?
C2 Ir1 P2 C25 -48.28(17) . . . . ?
N2 Ir1 P2 C25 31.03(16) . . . . ?
N1 Ir1 P2 C25 -139.60(16) . . . . ?
P1 Ir1 P2 C25 131.49(14) . . . . ?
C1 Ir1 P1 C32 158.39(15) . . . . ?
C2 Ir1 P1 C32 -15.6(12) . . . . ?
N2 Ir1 P1 C32 65.51(14) . . . . ?
N1 Ir1 P1 C32 -122.52(14) . . . . ?
P2 Ir1 P1 C32 -18.13(12) . . . . ?
C1 Ir1 P1 C39 -89.38(16) . . . . ?
C2 Ir1 P1 C39 96.6(12) . . . . ?
N2 Ir1 P1 C39 177.75(14) . . . . ?
N1 Ir1 P1 C39 -10.28(14) . . . . ?
P2 Ir1 P1 C39 94.11(12) . . . . ?
C1 Ir1 P1 C45 37.39(17) . . . . ?
C2 Ir1 P1 C45 -136.6(12) . . . . ?
N2 Ir1 P1 C45 -55.48(16) . . . . ?
N1 Ir1 P1 C45 116.49(15) . . . . ?
P2 Ir1 P1 C45 -139.12(14) . . . . ?
C1 Ir1 N2 C22 -94.9(3) . . . . ?
C2 Ir1 N2 C22 -178.2(3) . . . . ?
N1 Ir1 N2 C22 -135.1(4) . . . . ?
P1 Ir1 N2 C22 7.2(3) . . . . ?
P2 Ir1 N2 C22 88.5(3) . . . . ?
C1 Ir1 N2 C18 82.9(2) . . . . ?
C2 Ir1 N2 C18 -0.3(2) . . . . ?
N1 Ir1 N2 C18 42.7(6) . . . . ?
P1 Ir1 N2 C18 -174.9(2) . . . . ?
P2 Ir1 N2 C18 -93.7(2) . . . . ?
C1 Ir1 C2 C13 88.4(3) . . . . ?
N2 Ir1 C2 C13 -179.6(3) . . . . ?
N1 Ir1 C2 C13 9.4(3) . . . . ?
P1 Ir1 C2 C13 -97.5(12) . . . . ?
P2 Ir1 C2 C13 -95.0(3) . . . . ?
C1 Ir1 C2 C17 -91.4(3) . . . . ?
N2 Ir1 C2 C17 0.6(2) . . . . ?
N1 Ir1 C2 C17 -170.4(2) . . . . ?
P1 Ir1 C2 C17 82.7(12) . . . . ?
P2 Ir1 C2 C17 85.2(2) . . . . ?
C22 N2 C18 C19 -1.4(5) . . . . ?
Ir1 N2 C18 C19 -179.4(3) . . . . ?
C22 N2 C18 C17 178.0(3) . . . . ?
Ir1 N2 C18 C17 0.0(4) . . . . ?
C1 Ir1 N1 C12 176.5(3) . . . . ?
C2 Ir1 N1 C12 -100.3(3) . . . . ?
N2 Ir1 N1 C12 -142.4(4) . . . . ?
P1 Ir1 N1 C12 74.6(3) . . . . ?
P2 Ir1 N1 C12 -7.6(3) . . . . ?
C1 Ir1 N1 C8 -5.1(3) . . . . ?
C2 Ir1 N1 C8 78.1(3) . . . . ?
N2 Ir1 N1 C8 35.9(6) . . . . ?
P1 Ir1 N1 C8 -107.0(2) . . . . ?
P2 Ir1 N1 C8 170.8(2) . . . . ?
C8 N1 C12 C11 -0.9(5) . . . . ?
Ir1 N1 C12 C11 177.4(3) . . . . ?
C43 C44 C39 C40 0.8(5) . . . . ?
C43 C44 C39 P1 -174.9(3) . . . . ?
C32 P1 C39 C40 11.2(4) . . . . ?
C45 P1 C39 C40 118.2(3) . . . . ?
Ir1 P1 C39 C40 -104.0(3) . . . . ?
C32 P1 C39 C44 -173.3(3) . . . . ?
C45 P1 C39 C44 -66.3(3) . . . . ?
Ir1 P1 C39 C44 71.5(3) . . . . ?
C39 C44 C43 C42 0.1(6) . . . . ?
C49 C50 C45 C46 -1.4(5) . . . . ?
C49 C50 C45 P1 177.8(3) . . . . ?
C32 P1 C45 C50 -125.5(3) . . . . ?
C39 P1 C45 C50 128.7(3) . . . . ?
Ir1 P1 C45 C50 -3.0(3) . . . . ?
C32 P1 C45 C46 53.6(3) . . . . ?
C39 P1 C45 C46 -52.1(3) . . . . ?
Ir1 P1 C45 C46 176.2(2) . . . . ?
C6 C7 C1 C3 -1.8(5) . . . . ?
C8 C7 C1 C3 179.9(3) . . . . ?
C6 C7 C1 Ir1 171.3(3) . . . . ?
C8 C7 C1 Ir1 -7.1(4) . . . . ?
C2 Ir1 C1 C3 86.7(3) . . . . ?
N2 Ir1 C1 C3 7.2(3) . . . . ?
N1 Ir1 C1 C3 178.6(3) . . . . ?
P1 Ir1 C1 C3 -92.8(3) . . . . ?
P2 Ir1 C1 C3 46.9(12) . . . . ?
C2 Ir1 C1 C7 -85.4(3) . . . . ?
N2 Ir1 C1 C7 -164.8(3) . . . . ?
N1 Ir1 C1 C7 6.6(2) . . . . ?
P1 Ir1 C1 C7 95.2(2) . . . . ?
P2 Ir1 C1 C7 -125.2(10) . . . . ?
C17 C2 C13 C14 -1.6(5) . . . . ?
Ir1 C2 C13 C14 178.6(3) . . . . ?
C38 P2 C31 C32 116.3(3) . . . . ?
C25 P2 C31 C32 -134.8(3) . . . . ?
Ir1 P2 C31 C32 -13.0(3) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C23 C4 C5 C6 179.3(4) . . . . ?
C44 C39 C40 C41 -0.8(6) . . . . ?
P1 C39 C40 C41 174.7(3) . . . . ?
C44 C43 C42 C41 -0.9(6) . . . . ?
C45 C50 C49 C48 0.5(6) . . . . ?
C43 C42 C41 C40 0.9(7) . . . . ?
C39 C40 C41 C42 0.0(7) . . . . ?
C27 C26 C25 C30 1.2(5) . . . . ?
C27 C26 C25 P2 -176.6(3) . . . . ?
C38 P2 C25 C30 114.6(3) . . . . ?
C31 P2 C25 C30 6.3(3) . . . . ?
Ir1 P2 C25 C30 -110.4(3) . . . . ?
C38 P2 C25 C26 -67.6(3) . . . . ?
C31 P2 C25 C26 -175.9(3) . . . . ?
Ir1 P2 C25 C26 67.4(3) . . . . ?
C4 C5 C6 C7 0.1(6) . . . . ?
C1 C7 C6 C5 1.2(6) . . . . ?
C8 C7 C6 C5 179.4(4) . . . . ?
C50 C49 C48 C47 0.5(6) . . . . ?
C46 C47 C48 C49 -0.7(6) . . . . ?
C34 C35 C36 C37 2.3(7) . . . . ?
C26 C25 C30 C29 0.2(5) . . . . ?
P2 C25 C30 C29 178.0(3) . . . . ?
C18 N2 C22 C21 -1.6(5) . . . . ?
Ir1 N2 C22 C21 176.2(3) . . . . ?
C20 C21 C22 N2 2.8(6) . . . . ?
N2 C18 C19 C20 3.3(5) . . . . ?
C17 C18 C19 C20 -176.1(3) . . . . ?
C8 C9 C10 C11 1.0(7) . . . . ?
C12 N1 C8 C9 1.8(5) . . . . ?
Ir1 N1 C8 C9 -176.7(3) . . . . ?
C12 N1 C8 C7 -178.7(3) . . . . ?
Ir1 N1 C8 C7 2.8(4) . . . . ?
C10 C9 C8 N1 -1.8(6) . . . . ?
C10 C9 C8 C7 178.7(4) . . . . ?
C6 C7 C8 N1 -175.5(3) . . . . ?
C1 C7 C8 N1 2.8(5) . . . . ?
C6 C7 C8 C9 4.0(6) . . . . ?
C1 C7 C8 C9 -177.7(4) . . . . ?
C50 C45 C46 C47 1.2(5) . . . . ?
P1 C45 C46 C47 -178.0(3) . . . . ?
C48 C47 C46 C45 -0.1(6) . . . . ?
C15 C16 C17 C2 -0.7(5) . . . . ?
C15 C16 C17 C18 -177.9(3) . . . . ?
C13 C2 C17 C16 1.9(5) . . . . ?
Ir1 C2 C17 C16 -178.3(3) . . . . ?
C13 C2 C17 C18 179.4(3) . . . . ?
Ir1 C2 C17 C18 -0.8(4) . . . . ?
N2 C18 C17 C16 177.9(3) . . . . ?
C19 C18 C17 C16 -2.7(5) . . . . ?
N2 C18 C17 C2 0.5(4) . . . . ?
C19 C18 C17 C2 179.9(3) . . . . ?
P2 C31 C32 P1 -2.8(4) . . . . ?
C39 P1 C32 C31 -103.1(3) . . . . ?
C45 P1 C32 C31 151.0(3) . . . . ?
Ir1 P1 C32 C31 17.3(3) . . . . ?
C25 C26 C27 C28 -1.5(5) . . . . ?
C7 C1 C3 C4 1.1(5) . . . . ?
Ir1 C1 C3 C4 -170.9(3) . . . . ?
C5 C4 C3 C1 0.2(5) . . . . ?
C23 C4 C3 C1 -180.0(3) . . . . ?
C34 C33 C38 C37 2.2(7) . . . . ?
C34 C33 C38 P2 176.5(4) . . . . ?
C31 P2 C38 C33 169.3(3) . . . . ?
C25 P2 C38 C33 61.2(4) . . . . ?
Ir1 P2 C38 C33 -70.2(4) . . . . ?
C31 P2 C38 C37 -16.6(4) . . . . ?
C25 P2 C38 C37 -124.6(3) . . . . ?
Ir1 P2 C38 C37 103.9(3) . . . . ?
N1 C12 C11 C10 0.1(6) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C25 C30 C29 C28 -1.3(6) . . . . ?
C35 C36 C37 C38 -2.1(7) . . . . ?
C33 C38 C37 C36 -0.2(6) . . . . ?
P2 C38 C37 C36 -174.5(3) . . . . ?
C26 C27 C28 C29 0.3(6) . . . . ?
C30 C29 C28 C27 1.1(6) . . . . ?
C22 C21 C20 C19 -0.8(6) . . . . ?
C18 C19 C20 C21 -2.2(6) . . . . ?
C5 C4 C23 O1 7.0(6) . . . . ?
C3 C4 C23 O1 -172.8(4) . . . . ?
C17 C16 C15 C14 -1.0(6) . . . . ?
C2 C13 C14 C15 0.0(6) . . . . ?
C2 C13 C14 C24 178.1(3) . . . . ?
C16 C15 C14 C13 1.3(6) . . . . ?
C16 C15 C14 C24 -176.8(4) . . . . ?
C36 C35 C34 C33 -0.3(8) . . . . ?
C38 C33 C34 C35 -2.0(8) . . . . ?
C13 C14 C24 O2 2.7(7) . . . . ?
C15 C14 C24 O2 -179.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.868
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.072
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.123
