# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1062396'
_audit_update_record             
;
2015-04-29 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H30 F4 Ir N5 O2 P2'
_chemical_formula_weight         990.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ir Ir -1.4442 7.9887 '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                   11.523(3)
_cell_length_b                   16.473(4)
_cell_length_c                   20.708(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3930.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_absorpt_coefficient_mu    3.543
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.4594
_exptl_absorpt_correction_T_max  0.6559
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            23539
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7729
_reflns_number_gt                6262
_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)+(0.0147P)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_number_reflns         7729
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_restrained_S_all      0.908
_refine_ls_shift/su_max          0.001
_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 0.689520(11) 0.146469(8) 0.181058(7) 0.03094(6) Uani 1 1 d . . .
P2 P 0.88081(7) 0.20476(5) 0.28631(5) 0.0304(2) Uani 1 1 d . . .
P1 P 0.70066(7) 0.10742(5) 0.33889(4) 0.03099(19) Uani 1 1 d . . .
C41 C 0.8800(5) 0.4804(3) 0.2688(4) 0.098(2) Uani 1 1 d . . .
H41 H 0.8819 0.5367 0.2652 0.117 Uiso 1 1 calc R . .
N4 N 0.7341(2) 0.03219(16) 0.15100(14) 0.0362(7) Uani 1 1 d . . .
N5 N 0.6332(2) 0.26081(17) 0.20322(15) 0.0377(7) Uani 1 1 d . . .
O2 O 0.86244(19) 0.16694(14) 0.22011(12) 0.0370(6) Uani 1 1 d . . .
C11 C 0.5436(3) 0.1150(2) 0.13824(17) 0.0346(8) Uani 1 1 d . . .
C1 C 0.7503(3) 0.2048(2) 0.10449(17) 0.0368(8) Uani 1 1 d . . .
C45 C 0.5960(3) 0.13035(19) 0.40217(18) 0.0321(8) Uani 1 1 d . . .
F1 F 0.9425(3) 0.2016(2) -0.03317(15) 0.0983(10) Uani 1 1 d . . .
O1 O 0.63754(19) 0.09547(14) 0.27502(12) 0.0382(6) Uani 1 1 d . . .
C21 C 0.7619(3) 0.0109(2) 0.36241(17) 0.0335(8) Uani 1 1 d . . .
C35 C 1.2612(4) 0.1570(3) 0.3384(3) 0.0596(12) Uani 1 1 d . . .
H35 H 1.3385 0.1479 0.3490 0.071 Uiso 1 1 calc R . .
C32 C 1.0296(3) 0.18445(19) 0.30780(17) 0.0306(7) Uani 1 1 d . . .
C38 C 0.8751(3) 0.3141(2) 0.2802(2) 0.0403(9) Uani 1 1 d . . .
C28 C 0.5167(3) 0.0731(2) 0.42259(19) 0.0418(9) Uani 1 1 d . . .
H28 H 0.5164 0.0219 0.4036 0.050 Uiso 1 1 calc R . .
C20 C 0.6533(3) -0.0100(2) 0.11939(18) 0.0389(8) Uani 1 1 d . . .
C5 C 0.7363(3) 0.2909(2) 0.10835(19) 0.0412(9) Uani 1 1 d . . .
C13 C 0.4449(4) 0.0109(3) 0.0815(2) 0.0527(11) Uani 1 1 d . . .
C9 C 0.5278(4) 0.3565(3) 0.2659(3) 0.0588(12) Uani 1 1 d . . .
H9 H 0.4790 0.3676 0.3005 0.071 Uiso 1 1 calc R . .
F3 F 0.4394(2) -0.06544(16) 0.05601(15) 0.0781(8) Uani 1 1 d . . .
F4 F 0.2551(2) 0.16944(18) 0.08794(17) 0.0859(10) Uani 1 1 d . . .
C43 C 0.9252(3) 0.3518(2) 0.2250(2) 0.0549(11) Uani 1 1 d . . .
H43 H 0.9564 0.3205 0.1919 0.066 Uiso 1 1 calc R . .
C14 C 0.3531(3) 0.1261(3) 0.0970(2) 0.0538(11) Uani 1 1 d . . .
C6 C 0.6661(3) 0.3206(2) 0.1608(2) 0.0406(9) Uani 1 1 d . . .
C22 C 0.7374(3) -0.0603(2) 0.3288(2) 0.0459(10) Uani 1 1 d . . .
H22 H 0.6910 -0.0584 0.2921 0.055 Uiso 1 1 calc R . .
C7 C 0.6322(4) 0.4017(3) 0.1730(2) 0.0575(12) Uani 1 1 d . . .
H7 H 0.6559 0.4433 0.1457 0.069 Uiso 1 1 calc R . .
C23 C 0.7816(4) -0.1331(2) 0.3495(3) 0.0635(14) Uani 1 1 d . . .
H23 H 0.7638 -0.1804 0.3271 0.076 Uiso 1 1 calc R . .
C12 C 0.5450(3) 0.0360(2) 0.11143(19) 0.0411(9) Uani 1 1 d . . .
C36 C 1.2313(3) 0.1816(3) 0.2775(2) 0.0546(11) Uani 1 1 d . . .
H36 H 1.2885 0.1893 0.2464 0.066 Uiso 1 1 calc R . .
C34 C 1.1746(4) 0.1459(3) 0.3843(2) 0.0627(13) Uani 1 1 d . . .
H34 H 1.1943 0.1286 0.4256 0.075 Uiso 1 1 calc R . .
N3 N 0.3496(3) 0.0529(2) 0.07254(18) 0.0549(9) Uani 1 1 d . . .
C2 C 0.8180(4) 0.1744(3) 0.0546(2) 0.0513(10) Uani 1 1 d . . .
H2 H 0.8275 0.1188 0.0488 0.062 Uiso 1 1 calc R . .
C3 C 0.8714(4) 0.2304(3) 0.0134(2) 0.0636(12) Uani 1 1 d . . .
C37 C 1.1174(3) 0.1947(2) 0.2622(2) 0.0443(9) Uani 1 1 d . . .
H37 H 1.0981 0.2109 0.2205 0.053 Uiso 1 1 calc R . .
C26 C 0.8321(3) 0.0067(2) 0.41661(19) 0.0428(9) Uani 1 1 d . . .
H26 H 0.8490 0.0536 0.4397 0.051 Uiso 1 1 calc R . .
C27 C 0.4357(4) 0.1659(3) 0.4988(2) 0.0590(12) Uani 1 1 d . . .
H27 H 0.3819 0.1777 0.5309 0.071 Uiso 1 1 calc R . .
F2 F 0.7884(3) 0.41812(15) 0.06394(14) 0.0828(9) Uani 1 1 d . . .
C25 C 0.8777(4) -0.0674(3) 0.4367(2) 0.0557(11) Uani 1 1 d . . .
H25 H 0.9255 -0.0699 0.4729 0.067 Uiso 1 1 calc R . .
C31 C 0.5935(3) 0.2067(2) 0.4304(2) 0.0463(10) Uani 1 1 d . . .
H31 H 0.6451 0.2466 0.4167 0.056 Uiso 1 1 calc R . .
C8 C 0.5638(4) 0.4180(3) 0.2257(3) 0.0642(13) Uani 1 1 d . . .
H8 H 0.5415 0.4712 0.2343 0.077 Uiso 1 1 calc R . .
C15 C 0.4425(3) 0.1612(2) 0.1298(2) 0.0442(10) Uani 1 1 d . . .
H15 H 0.4367 0.2137 0.1460 0.053 Uiso 1 1 calc R . .
N2 N 0.8629(3) 0.3092(2) 0.01601(19) 0.0622(10) Uani 1 1 d . . .
C39 C 0.8273(3) 0.3613(2) 0.3274(3) 0.0600(13) Uani 1 1 d . . .
H39 H 0.7928 0.3373 0.3631 0.072 Uiso 1 1 calc R . .
C17 C 0.8651(4) -0.0789(3) 0.1405(3) 0.0645(13) Uani 1 1 d . . .
H17 H 0.9376 -0.1014 0.1487 0.077 Uiso 1 1 calc R . .
C33 C 1.0596(3) 0.1603(2) 0.3692(2) 0.0471(10) Uani 1 1 d . . .
H33 H 1.0025 0.1537 0.4005 0.056 Uiso 1 1 calc R . .
C19 C 0.6767(4) -0.0880(2) 0.0962(2) 0.0576(12) Uani 1 1 d . . .
H19 H 0.6201 -0.1170 0.0740 0.069 Uiso 1 1 calc R . .
C4 C 0.7955(4) 0.3361(2) 0.0617(2) 0.0534(11) Uani 1 1 d . . .
C40 C 0.8303(4) 0.4465(3) 0.3219(3) 0.087(2) Uani 1 1 d . . .
H40 H 0.7988 0.4791 0.3541 0.105 Uiso 1 1 calc R . .
C10 C 0.5645(3) 0.2787(3) 0.2544(2) 0.0465(10) Uani 1 1 d . . .
H10 H 0.5420 0.2374 0.2823 0.056 Uiso 1 1 calc R . .
C29 C 0.4375(3) 0.0906(3) 0.4709(2) 0.0523(11) Uani 1 1 d . . .
H29 H 0.3853 0.0511 0.4844 0.063 Uiso 1 1 calc R . .
C18 C 0.7850(5) -0.1215(3) 0.1067(3) 0.0686(14) Uani 1 1 d . . .
H18 H 0.8027 -0.1727 0.0907 0.082 Uiso 1 1 calc R . .
C42 C 0.9268(4) 0.4351(3) 0.2211(3) 0.0794(17) Uani 1 1 d . . .
H42 H 0.9604 0.4604 0.1856 0.095 Uiso 1 1 calc R . .
N1 N 0.7947(2) 0.17793(17) 0.34246(15) 0.0354(7) Uani 1 1 d . . .
C16 C 0.8389(3) -0.0018(2) 0.1626(2) 0.0540(11) Uani 1 1 d . . .
H16 H 0.8942 0.0271 0.1859 0.065 Uiso 1 1 calc R . .
C30 C 0.5137(4) 0.2240(3) 0.4793(2) 0.0576(11) Uani 1 1 d . . .
H30 H 0.5135 0.2749 0.4988 0.069 Uiso 1 1 calc R . .
C24 C 0.8515(4) -0.1369(2) 0.4028(3) 0.0644(14) Uani 1 1 d . . .
H24 H 0.8814 -0.1866 0.4161 0.077 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 C11 1.970(3) . ?
Ir1 C1 1.982(4) . ?
Ir1 N5 2.044(3) . ?
Ir1 N4 2.048(3) . ?
Ir1 O2 2.177(2) . ?
Ir1 O1 2.202(2) . ?
P2 O2 1.521(3) . ?
P2 N1 1.591(3) . ?
P2 C32 1.802(3) . ?
P2 C38 1.807(4) . ?
P1 O1 1.522(2) . ?
P1 N1 1.590(3) . ?
P1 C21 1.806(3) . ?
P1 C45 1.821(4) . ?
C41 C42 1.349(9) . ?
C41 C40 1.360(9) . ?
C41 H41 0.9300 . ?
N4 C20 1.334(4) . ?
N4 C16 1.353(5) . ?
N5 C10 1.355(5) . ?
N5 C6 1.374(5) . ?
C11 C15 1.402(5) . ?
C11 C12 1.415(5) . ?
C1 C2 1.388(5) . ?
C1 C5 1.430(5) . ?
C45 C28 1.379(5) . ?
C45 C31 1.387(5) . ?
F1 C3 1.352(5) . ?
C21 C26 1.386(5) . ?
C21 C22 1.392(5) . ?
C35 C36 1.369(6) . ?
C35 C34 1.389(7) . ?
C35 H35 0.9300 . ?
C32 C33 1.377(5) . ?
C32 C37 1.394(5) . ?
C38 C39 1.365(6) . ?
C38 C43 1.423(6) . ?
C28 C29 1.384(5) . ?
C28 H28 0.9300 . ?
C20 C19 1.398(5) . ?
C20 C12 1.469(5) . ?
C5 C4 1.397(6) . ?
C5 C6 1.439(6) . ?
C13 N3 1.311(5) . ?
C13 F3 1.366(5) . ?
C13 C12 1.373(5) . ?
C9 C10 1.371(6) . ?
C9 C8 1.375(7) . ?
C9 H9 0.9300 . ?
F4 C14 1.349(5) . ?
C43 C42 1.374(6) . ?
C43 H43 0.9300 . ?
C14 N3 1.308(6) . ?
C14 C15 1.364(6) . ?
C6 C7 1.414(6) . ?
C22 C23 1.373(5) . ?
C22 H22 0.9300 . ?
C7 C8 1.374(6) . ?
C7 H7 0.9300 . ?
C23 C24 1.366(7) . ?
C23 H23 0.9300 . ?
C36 C37 1.368(5) . ?
C36 H36 0.9300 . ?
C34 C33 1.383(6) . ?
C34 H34 0.9300 . ?
C2 C3 1.400(6) . ?
C2 H2 0.9300 . ?
C3 N2 1.303(6) . ?
C37 H37 0.9300 . ?
C26 C25 1.392(5) . ?
C26 H26 0.9300 . ?
C27 C29 1.369(6) . ?
C27 C30 1.373(6) . ?
C27 H27 0.9300 . ?
F2 C4 1.355(5) . ?
C25 C24 1.378(6) . ?
C25 H25 0.9300 . ?
C31 C30 1.398(5) . ?
C31 H31 0.9300 . ?
C8 H8 0.9300 . ?
C15 H15 0.9300 . ?
N2 C4 1.302(6) . ?
C39 C40 1.408(6) . ?
C39 H39 0.9300 . ?
C17 C18 1.355(6) . ?
C17 C16 1.384(6) . ?
C17 H17 0.9300 . ?
C33 H33 0.9300 . ?
C19 C18 1.381(6) . ?
C19 H19 0.9300 . ?
C40 H40 0.9300 . ?
C10 H10 0.9300 . ?
C29 H29 0.9300 . ?
C18 H18 0.9300 . ?
C42 H42 0.9300 . ?
C16 H16 0.9300 . ?
C30 H30 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
C11 Ir1 C1 93.96(14) . . ?
C11 Ir1 N5 94.15(13) . . ?
C1 Ir1 N5 81.10(14) . . ?
C11 Ir1 N4 80.54(13) . . ?
C1 Ir1 N4 96.53(13) . . ?
N5 Ir1 N4 174.06(11) . . ?
C11 Ir1 O2 171.55(12) . . ?
C1 Ir1 O2 84.18(12) . . ?
N5 Ir1 O2 93.70(10) . . ?
N4 Ir1 O2 91.47(10) . . ?
C11 Ir1 O1 93.74(11) . . ?
C1 Ir1 O1 171.06(12) . . ?
N5 Ir1 O1 93.83(11) . . ?
N4 Ir1 O1 89.20(10) . . ?
O2 Ir1 O1 88.84(9) . . ?
O2 P2 N1 117.27(14) . . ?
O2 P2 C32 106.20(14) . . ?
N1 P2 C32 111.17(16) . . ?
O2 P2 C38 109.86(18) . . ?
N1 P2 C38 107.79(17) . . ?
C32 P2 C38 103.71(15) . . ?
O1 P1 N1 117.42(15) . . ?
O1 P1 C21 107.88(15) . . ?
N1 P1 C21 111.36(15) . . ?
O1 P1 C45 109.61(15) . . ?
N1 P1 C45 105.45(16) . . ?
C21 P1 C45 104.31(15) . . ?
C42 C41 C40 122.2(5) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C20 N4 C16 119.7(3) . . ?
C20 N4 Ir1 116.9(2) . . ?
C16 N4 Ir1 123.4(3) . . ?
C10 N5 C6 120.4(3) . . ?
C10 N5 Ir1 124.1(3) . . ?
C6 N5 Ir1 115.4(2) . . ?
P2 O2 Ir1 121.73(14) . . ?
C15 C11 C12 117.3(3) . . ?
C15 C11 Ir1 128.5(3) . . ?
C12 C11 Ir1 114.1(3) . . ?
C2 C1 C5 117.6(4) . . ?
C2 C1 Ir1 128.2(3) . . ?
C5 C1 Ir1 113.3(3) . . ?
C28 C45 C31 118.5(3) . . ?
C28 C45 P1 121.2(3) . . ?
C31 C45 P1 120.3(3) . . ?
P1 O1 Ir1 126.04(13) . . ?
C26 C21 C22 118.7(3) . . ?
C26 C21 P1 119.4(3) . . ?
C22 C21 P1 121.8(3) . . ?
C36 C35 C34 119.3(4) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C33 C32 C37 118.6(3) . . ?
C33 C32 P2 121.4(3) . . ?
C37 C32 P2 120.0(3) . . ?
C39 C38 C43 119.3(4) . . ?
C39 C38 P2 122.2(3) . . ?
C43 C38 P2 118.5(3) . . ?
C45 C28 C29 121.0(4) . . ?
C45 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
N4 C20 C19 120.8(4) . . ?
N4 C20 C12 112.3(3) . . ?
C19 C20 C12 126.8(4) . . ?
C4 C5 C1 115.8(4) . . ?
C4 C5 C6 127.9(4) . . ?
C1 C5 C6 116.3(3) . . ?
N3 C13 F3 113.1(4) . . ?
N3 C13 C12 127.5(4) . . ?
F3 C13 C12 119.3(4) . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C42 C43 C38 119.2(5) . . ?
C42 C43 H43 120.4 . . ?
C38 C43 H43 120.4 . . ?
N3 C14 F4 114.1(4) . . ?
N3 C14 C15 127.3(4) . . ?
F4 C14 C15 118.6(4) . . ?
N5 C6 C7 119.1(4) . . ?
N5 C6 C5 113.2(3) . . ?
C7 C6 C5 127.7(4) . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C8 C7 C6 119.1(4) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C13 C12 C11 116.4(4) . . ?
C13 C12 C20 127.5(4) . . ?
C11 C12 C20 116.1(3) . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C33 C34 C35 120.7(4) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C14 N3 C13 114.0(4) . . ?
C1 C2 C3 117.5(4) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
N2 C3 F1 115.1(4) . . ?
N2 C3 C2 126.8(4) . . ?
F1 C3 C2 118.0(4) . . ?
C36 C37 C32 121.3(4) . . ?
C36 C37 H37 119.3 . . ?
C32 C37 H37 119.3 . . ?
C21 C26 C25 120.5(4) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C29 C27 C30 119.8(4) . . ?
C29 C27 H27 120.1 . . ?
C30 C27 H27 120.1 . . ?
C24 C25 C26 119.5(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C45 C31 C30 120.2(4) . . ?
C45 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C7 C8 C9 120.7(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C14 C15 C11 117.4(4) . . ?
C14 C15 H15 121.3 . . ?
C11 C15 H15 121.3 . . ?
C4 N2 C3 114.4(4) . . ?
C38 C39 C40 120.0(5) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C32 C33 C34 119.9(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C18 C19 C20 119.2(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N2 C4 F2 113.6(4) . . ?
N2 C4 C5 127.8(4) . . ?
F2 C4 C5 118.5(4) . . ?
C41 C40 C39 119.0(5) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
N5 C10 C9 121.2(4) . . ?
N5 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C27 C29 C28 120.3(4) . . ?
C27 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C41 C42 C43 120.3(6) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
P1 N1 P2 126.4(2) . . ?
N4 C16 C17 121.0(4) . . ?
N4 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C27 C30 C31 120.1(4) . . ?
C27 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 Ir1 N4 C20 -0.6(3) . . . . ?
C1 Ir1 N4 C20 -93.6(3) . . . . ?
N5 Ir1 N4 C20 -27.5(12) . . . . ?
O2 Ir1 N4 C20 -177.9(3) . . . . ?
O1 Ir1 N4 C20 93.3(3) . . . . ?
C11 Ir1 N4 C16 -179.5(3) . . . . ?
C1 Ir1 N4 C16 87.6(3) . . . . ?
N5 Ir1 N4 C16 153.7(10) . . . . ?
O2 Ir1 N4 C16 3.3(3) . . . . ?
O1 Ir1 N4 C16 -85.6(3) . . . . ?
C11 Ir1 N5 C10 81.0(3) . . . . ?
C1 Ir1 N5 C10 174.4(3) . . . . ?
N4 Ir1 N5 C10 107.5(11) . . . . ?
O2 Ir1 N5 C10 -102.1(3) . . . . ?
O1 Ir1 N5 C10 -13.0(3) . . . . ?
C11 Ir1 N5 C6 -96.7(3) . . . . ?
C1 Ir1 N5 C6 -3.4(3) . . . . ?
N4 Ir1 N5 C6 -70.2(11) . . . . ?
O2 Ir1 N5 C6 80.2(3) . . . . ?
O1 Ir1 N5 C6 169.2(2) . . . . ?
N1 P2 O2 Ir1 39.5(2) . . . . ?
C32 P2 O2 Ir1 164.45(15) . . . . ?
C38 P2 O2 Ir1 -83.99(19) . . . . ?
C11 Ir1 O2 P2 -153.9(7) . . . . ?
C1 Ir1 O2 P2 128.51(19) . . . . ?
N5 Ir1 O2 P2 47.86(18) . . . . ?
N4 Ir1 O2 P2 -135.07(17) . . . . ?
O1 Ir1 O2 P2 -45.90(16) . . . . ?
C1 Ir1 C11 C15 -81.8(4) . . . . ?
N5 Ir1 C11 C15 -0.4(4) . . . . ?
N4 Ir1 C11 C15 -177.7(4) . . . . ?
O2 Ir1 C11 C15 -158.7(6) . . . . ?
O1 Ir1 C11 C15 93.7(3) . . . . ?
C1 Ir1 C11 C12 96.3(3) . . . . ?
N5 Ir1 C11 C12 177.6(3) . . . . ?
N4 Ir1 C11 C12 0.3(3) . . . . ?
O2 Ir1 C11 C12 19.4(9) . . . . ?
O1 Ir1 C11 C12 -88.2(3) . . . . ?
C11 Ir1 C1 C2 -90.5(4) . . . . ?
N5 Ir1 C1 C2 175.9(4) . . . . ?
N4 Ir1 C1 C2 -9.6(4) . . . . ?
O2 Ir1 C1 C2 81.2(3) . . . . ?
O1 Ir1 C1 C2 120.0(7) . . . . ?
C11 Ir1 C1 C5 100.2(3) . . . . ?
N5 Ir1 C1 C5 6.6(3) . . . . ?
N4 Ir1 C1 C5 -178.9(3) . . . . ?
O2 Ir1 C1 C5 -88.1(3) . . . . ?
O1 Ir1 C1 C5 -49.2(9) . . . . ?
O1 P1 C45 C28 67.2(3) . . . . ?
N1 P1 C45 C28 -165.5(3) . . . . ?
C21 P1 C45 C28 -48.1(3) . . . . ?
O1 P1 C45 C31 -112.0(3) . . . . ?
N1 P1 C45 C31 15.3(3) . . . . ?
C21 P1 C45 C31 132.7(3) . . . . ?
N1 P1 O1 Ir1 14.9(2) . . . . ?
C21 P1 O1 Ir1 -111.91(18) . . . . ?
C45 P1 O1 Ir1 135.09(17) . . . . ?
C11 Ir1 O1 P1 -169.94(19) . . . . ?
C1 Ir1 O1 P1 -20.5(8) . . . . ?
N5 Ir1 O1 P1 -75.52(18) . . . . ?
N4 Ir1 O1 P1 109.60(19) . . . . ?
O2 Ir1 O1 P1 18.11(18) . . . . ?
O1 P1 C21 C26 174.8(3) . . . . ?
N1 P1 C21 C26 44.6(3) . . . . ?
C45 P1 C21 C26 -68.7(3) . . . . ?
O1 P1 C21 C22 -7.3(3) . . . . ?
N1 P1 C21 C22 -137.6(3) . . . . ?
C45 P1 C21 C22 109.2(3) . . . . ?
O2 P2 C32 C33 -137.5(3) . . . . ?
N1 P2 C32 C33 -8.9(3) . . . . ?
C38 P2 C32 C33 106.7(3) . . . . ?
O2 P2 C32 C37 43.9(3) . . . . ?
N1 P2 C32 C37 172.5(3) . . . . ?
C38 P2 C32 C37 -71.9(3) . . . . ?
O2 P2 C38 C39 143.7(3) . . . . ?
N1 P2 C38 C39 14.9(4) . . . . ?
C32 P2 C38 C39 -103.1(3) . . . . ?
O2 P2 C38 C43 -38.0(3) . . . . ?
N1 P2 C38 C43 -166.9(3) . . . . ?
C32 P2 C38 C43 75.1(3) . . . . ?
C31 C45 C28 C29 -1.1(5) . . . . ?
P1 C45 C28 C29 179.8(3) . . . . ?
C16 N4 C20 C19 -2.1(6) . . . . ?
Ir1 N4 C20 C19 179.0(3) . . . . ?
C16 N4 C20 C12 179.7(4) . . . . ?
Ir1 N4 C20 C12 0.8(4) . . . . ?
C2 C1 C5 C4 -1.6(6) . . . . ?
Ir1 C1 C5 C4 169.0(3) . . . . ?
C2 C1 C5 C6 -179.7(3) . . . . ?
Ir1 C1 C5 C6 -9.2(4) . . . . ?
C39 C38 C43 C42 1.6(6) . . . . ?
P2 C38 C43 C42 -176.7(3) . . . . ?
C10 N5 C6 C7 3.1(5) . . . . ?
Ir1 N5 C6 C7 -179.1(3) . . . . ?
C10 N5 C6 C5 -178.5(3) . . . . ?
Ir1 N5 C6 C5 -0.7(4) . . . . ?
C4 C5 C6 N5 -171.5(4) . . . . ?
C1 C5 C6 N5 6.4(5) . . . . ?
C4 C5 C6 C7 6.8(7) . . . . ?
C1 C5 C6 C7 -175.3(4) . . . . ?
C26 C21 C22 C23 0.5(6) . . . . ?
P1 C21 C22 C23 -177.3(3) . . . . ?
N5 C6 C7 C8 -2.3(6) . . . . ?
C5 C6 C7 C8 179.5(4) . . . . ?
C21 C22 C23 C24 -1.0(7) . . . . ?
N3 C13 C12 C11 3.1(7) . . . . ?
F3 C13 C12 C11 -178.4(3) . . . . ?
N3 C13 C12 C20 -177.5(4) . . . . ?
F3 C13 C12 C20 1.0(6) . . . . ?
C15 C11 C12 C13 -2.3(5) . . . . ?
Ir1 C11 C12 C13 179.4(3) . . . . ?
C15 C11 C12 C20 178.3(3) . . . . ?
Ir1 C11 C12 C20 0.0(4) . . . . ?
N4 C20 C12 C13 -179.9(4) . . . . ?
C19 C20 C12 C13 2.0(7) . . . . ?
N4 C20 C12 C11 -0.5(5) . . . . ?
C19 C20 C12 C11 -178.6(4) . . . . ?
C34 C35 C36 C37 -0.1(7) . . . . ?
C36 C35 C34 C33 -0.8(7) . . . . ?
F4 C14 N3 C13 -179.9(4) . . . . ?
C15 C14 N3 C13 -0.4(7) . . . . ?
F3 C13 N3 C14 179.7(4) . . . . ?
C12 C13 N3 C14 -1.7(7) . . . . ?
C5 C1 C2 C3 2.6(6) . . . . ?
Ir1 C1 C2 C3 -166.3(3) . . . . ?
C1 C2 C3 N2 -1.3(8) . . . . ?
C1 C2 C3 F1 176.5(4) . . . . ?
C35 C36 C37 C32 0.6(7) . . . . ?
C33 C32 C37 C36 -0.2(6) . . . . ?
P2 C32 C37 C36 178.5(3) . . . . ?
C22 C21 C26 C25 0.3(5) . . . . ?
P1 C21 C26 C25 178.2(3) . . . . ?
C21 C26 C25 C24 -0.7(6) . . . . ?
C28 C45 C31 C30 1.4(6) . . . . ?
P1 C45 C31 C30 -179.5(3) . . . . ?
C6 C7 C8 C9 -0.5(7) . . . . ?
C10 C9 C8 C7 2.6(7) . . . . ?
N3 C14 C15 C11 0.9(7) . . . . ?
F4 C14 C15 C11 -179.7(4) . . . . ?
C12 C11 C15 C14 0.6(5) . . . . ?
Ir1 C11 C15 C14 178.6(3) . . . . ?
F1 C3 N2 C4 -179.0(4) . . . . ?
C2 C3 N2 C4 -1.1(8) . . . . ?
C43 C38 C39 C40 -1.5(7) . . . . ?
P2 C38 C39 C40 176.7(4) . . . . ?
C37 C32 C33 C34 -0.7(6) . . . . ?
P2 C32 C33 C34 -179.4(3) . . . . ?
C35 C34 C33 C32 1.2(6) . . . . ?
N4 C20 C19 C18 0.3(7) . . . . ?
C12 C20 C19 C18 178.3(4) . . . . ?
C3 N2 C4 F2 179.6(4) . . . . ?
C3 N2 C4 C5 2.4(7) . . . . ?
C1 C5 C4 N2 -1.1(7) . . . . ?
C6 C5 C4 N2 176.8(4) . . . . ?
C1 C5 C4 F2 -178.1(4) . . . . ?
C6 C5 C4 F2 -0.3(7) . . . . ?
C42 C41 C40 C39 -0.1(9) . . . . ?
C38 C39 C40 C41 0.8(8) . . . . ?
C6 N5 C10 C9 -1.0(6) . . . . ?
Ir1 N5 C10 C9 -178.6(3) . . . . ?
C8 C9 C10 N5 -1.8(7) . . . . ?
C30 C27 C29 C28 -0.7(6) . . . . ?
C45 C28 C29 C27 0.8(6) . . . . ?
C16 C17 C18 C19 -1.7(8) . . . . ?
C20 C19 C18 C17 1.6(8) . . . . ?
C40 C41 C42 C43 0.2(9) . . . . ?
C38 C43 C42 C41 -0.9(7) . . . . ?
O1 P1 N1 P2 -36.5(3) . . . . ?
C21 P1 N1 P2 88.6(2) . . . . ?
C45 P1 N1 P2 -158.9(2) . . . . ?
O2 P2 N1 P1 8.1(3) . . . . ?
C32 P2 N1 P1 -114.4(2) . . . . ?
C38 P2 N1 P1 132.6(2) . . . . ?
C20 N4 C16 C17 2.1(6) . . . . ?
Ir1 N4 C16 C17 -179.1(4) . . . . ?
C18 C17 C16 N4 -0.2(8) . . . . ?
C29 C27 C30 C31 1.0(7) . . . . ?
C45 C31 C30 C27 -1.4(6) . . . . ?
C22 C23 C24 C25 0.6(8) . . . . ?
C26 C25 C24 C23 0.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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 1062397'
_audit_update_record             
;
2015-04-29 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             13-12-02
_chemical_formula_sum            'C44 H26 F8 Ir N5 O2 P2'
_chemical_formula_weight         1062.840
_refine_ls_R_factor_all          0.063
_cell_length_a                   20.944(5)
_cell_length_b                   19.770(5)
_cell_length_c                   21.011(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 106.420(4)
_cell_angle_gamma                90.000
_cell_volume                     8345.1(40)
_cell_formula_units_Z            8
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  -P_2yn

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '0.500-x, 0.500+y, 0.500-z'
3 '-x, -y, -z'
4 '0.500+x, 0.500-y, 0.500+z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Ir ? 1.200
P ? 1.200
O ? 1.200
C ? 1.200
H ? 1.200
N ? 1.200
F ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Ir1 Ir 0.236() 0.0911(0) 0.3086(0) 1.000 4 e ? d Uani 0.03561(6)
Ir2 Ir 0.2901(0) 0.366() 0.6996(0) 1.000 4 e ? d Uani 0.03975(6)
P9 P 0.2491(1) 0.4958(1) 0.5936(1) 1.000 4 e ? d Uani 0.0439(3)
P11 P 0.2908(1) 0.5318(1) 0.7292(1) 1.000 4 e ? d Uani 0.0445(3)
P12 P 0.2619(1) -0.0406(1) 0.4132(1) 1.000 4 e ? d Uani 0.0405(3)
P13 P 0.2136(1) -0.0734(1) 0.2768(1) 1.000 4 e ? d Uani 0.0412(3)
O1 O 0.1930(2) -0.0014(1) 0.2580(1) 1.000 4 e ? d Uani 0.0445(8)
O2 O 0.2716(2) 0.0334(2) 0.3998(1) 1.000 4 e ? d Uani 0.0462(8)
C25 C 0.1410(3) -0.1238(2) 0.2421(2) 1.000 4 e ? d Uani 0.0477(12)
C31 C 0.2000(2) -0.0478(2) 0.4575(2) 1.000 4 e ? d Uani 0.0409(11)
C82 C 0.3225(3) 0.4484(2) 0.5120(2) 1.000 4 e ? d Uani 0.0491(12)
H82 H 0.3018 0.4071 0.5139 1.000 4 e ? calc Uiso 0.05900
C63 C 0.2213(3) 0.5505(2) 0.7608(2) 1.000 4 e ? d Uani 0.0489(12)
C37 C 0.3389(2) -0.0687(2) 0.4691(2) 1.000 4 e ? d Uani 0.0433(11)
C81 C 0.3078(2) 0.5034(2) 0.5464(2) 1.000 4 e ? d Uani 0.0447(11)
C19 C 0.2754(3) -0.0979(2) 0.2363(2) 1.000 4 e ? d Uani 0.0468(12)
C69 C 0.3574(3) 0.5876(2) 0.7702(2) 1.000 4 e ? d Uani 0.0444(11)
N5 N 0.2428(2) -0.0915(2) 0.3528(2) 1.000 4 e ? d Uani 0.0528(11)
C35 C 0.1341(3) 0.0013(3) 0.5218(3) 1.000 4 e ? d Uani 0.0752(18)
H35 H 0.1215 0.0389 0.5420 1.000 4 e ? calc Uiso 0.09000
C76 C 0.1272(3) 0.4719(3) 0.5039(3) 1.000 4 e ? d Uani 0.0665(16)
H76 H 0.1390 0.4265 0.5096 1.000 4 e ? calc Uiso 0.08000
C42 C 0.3851(3) -0.0217(3) 0.5013(3) 1.000 4 e ? d Uani 0.0614(15)
H42 H 0.3757 0.0242 0.4951 1.000 4 e ? calc Uiso 0.07400
C86 C 0.3383(3) 0.5644(3) 0.5420(3) 1.000 4 e ? d Uani 0.0611(15)
H86 H 0.3282 0.6023 0.5637 1.000 4 e ? calc Uiso 0.07300
C36 C 0.1835(3) 0.0063(3) 0.4902(2) 1.000 4 e ? d Uani 0.0534(13)
H36 H 0.2058 0.0471 0.4911 1.000 4 e ? calc Uiso 0.06400
F9 F 0.4409(2) 0.5202(2) 0.4367(2) 1.000 4 e ? d Uani 0.1031(13)
C70 C 0.4089(3) 0.5641(3) 0.8227(3) 1.000 4 e ? d Uani 0.0614(15)
H70 H 0.4084 0.5195 0.8367 1.000 4 e ? calc Uiso 0.07400
C83 C 0.3671(3) 0.4538(3) 0.4754(3) 1.000 4 e ? d Uani 0.0589(14)
H83 H 0.3765 0.4167 0.4524 1.000 4 e ? calc Uiso 0.07100
C34 C 0.1046(3) -0.0593(3) 0.5229(3) 1.000 4 e ? d Uani 0.0694(16)
F1 F 0.0565(2) -0.0652(2) 0.5543(2) 1.000 4 e ? d Uani 0.1088(14)
C68 C 0.1676(3) 0.5859(3) 0.7240(3) 1.000 4 e ? d Uani 0.0721(17)
H68 H 0.1677 0.6026 0.6827 1.000 4 e ? calc Uiso 0.08700
C80 C 0.1515(3) 0.5880(3) 0.5281(3) 1.000 4 e ? d Uani 0.0746(18)
H80 H 0.1804 0.6214 0.5507 1.000 4 e ? calc Uiso 0.09000
C85 C 0.3842(3) 0.5697(3) 0.5053(3) 1.000 4 e ? d Uani 0.0738(18)
H85 H 0.4055 0.6105 0.5029 1.000 4 e ? calc Uiso 0.08900
C75 C 0.1704(3) 0.5207(3) 0.5380(2) 1.000 4 e ? d Uani 0.0503(12)
C32 C 0.1686(3) -0.1088(3) 0.4584(3) 1.000 4 e ? d Uani 0.0590(15)
H32 H 0.1800 -0.1459 0.4367 1.000 4 e ? calc Uiso 0.07100
C64 C 0.2205(3) 0.5264(3) 0.8225(3) 1.000 4 e ? d Uani 0.0597(14)
H64 H 0.2569 0.5025 0.8483 1.000 4 e ? calc Uiso 0.07200
C38 C 0.3526(3) -0.1365(3) 0.4801(3) 1.000 4 e ? d Uani 0.0650(16)
H38 H 0.3210 -0.1685 0.4594 1.000 4 e ? calc Uiso 0.07800
C74 C 0.3595(3) 0.6550(3) 0.7501(3) 1.000 4 e ? d Uani 0.0615(15)
H74 H 0.3260 0.6719 0.7146 1.000 4 e ? calc Uiso 0.07400
C84 C 0.3972(3) 0.5142(3) 0.4732(3) 1.000 4 e ? d Uani 0.0683(16)
C41 C 0.4463(3) -0.0428(4) 0.5433(3) 1.000 4 e ? d Uani 0.0765(18)
H41 H 0.4783 -0.0114 0.5648 1.000 4 e ? calc Uiso 0.09200
C33 C 0.1198(3) -0.1155(3) 0.4916(3) 1.000 4 e ? d Uani 0.0699(17)
H33 H 0.0984 -0.1566 0.4925 1.000 4 e ? calc Uiso 0.08400
C79 C 0.0910(4) 0.6067(4) 0.4856(3) 1.000 4 e ? d Uani 0.092(2)
H79 H 0.0785 0.6519 0.4792 1.000 4 e ? calc Uiso 0.11100
C66 C 0.1141(4) 0.5723(3) 0.8080(4) 1.000 4 e ? d Uani 0.081(2)
C39 C 0.4140(3) -0.1573(3) 0.5225(3) 1.000 4 e ? d Uani 0.081(2)
H39 H 0.4241 -0.2030 0.5298 1.000 4 e ? calc Uiso 0.09700
C65 C 0.1663(4) 0.5373(4) 0.8462(3) 1.000 4 e ? d Uani 0.0783(19)
H65 H 0.1657 0.5210 0.8875 1.000 4 e ? calc Uiso 0.09400
N9 N 0.3733(2) 0.3635(2) 0.6682(2) 1.000 4 e ? d Uani 0.0475(10)
O3 O 0.2417(2) 0.4223(2) 0.6100(2) 1.000 4 e ? d Uani 0.0481(8)
N2 N 0.3170(2) 0.0748(2) 0.2754(2) 1.000 4 e ? d Uani 0.0413(9)
N4 N 0.1551(2) 0.1123(2) 0.3397(2) 1.000 4 e ? d Uani 0.0434(9)
N8 N 0.2083(2) 0.3650(2) 0.7336(2) 1.000 4 e ? d Uani 0.0427(9)
O4 O 0.3154(2) 0.4620(2) 0.7518(2) 1.000 4 e ? d Uani 0.0491(8)
C12 C 0.2089(3) 0.1423(2) 0.2245(2) 1.000 4 e ? d Uani 0.0453(12)
C1 C 0.2681(2) 0.1735(2) 0.3596(2) 1.000 4 e ? d Uani 0.0403(11)
C5 C 0.2225(2) 0.2024(2) 0.3907(2) 1.000 4 e ? d Uani 0.0407(11)
C55 C 0.3262(2) 0.3138(2) 0.7815(2) 1.000 4 e ? d Uani 0.0440(11)
C58 C 0.2169(3) 0.3373(2) 0.7955(2) 1.000 4 e ? d Uani 0.0473(12)
C6 C 0.1597(3) 0.1676(2) 0.3793(2) 1.000 4 e ? d Uani 0.0457(12)
N10 N 0.2698(2) 0.5487(2) 0.6527(2) 1.000 4 e ? d Uani 0.0560(12)
C13 C 0.2544(3) 0.1391(2) 0.1868(3) 1.000 4 e ? d Uani 0.0502(13)
F7 F 0.2025(2) 0.2887(2) 0.4609(2) 1.000 4 e ? d Uani 0.0715(9)
N3 N 0.3023(3) 0.2876(2) 0.4429(2) 1.000 4 e ? d Uani 0.0570(12)
C52 C 0.4198(3) 0.4124(3) 0.6807(3) 1.000 4 e ? d Uani 0.0595(14)
H52 H 0.4163 0.4480 0.7084 1.000 4 e ? calc Uiso 0.07100
C14 C 0.3149(3) 0.0997(3) 0.2148(3) 1.000 4 e ? d Uani 0.0544(14)
C62 C 0.1503(3) 0.3938(3) 0.7027(3) 1.000 4 e ? d Uani 0.0536(13)
H62 H 0.1445 0.4120 0.6607 1.000 4 e ? calc Uiso 0.06400
C45 C 0.2729(3) 0.2819(2) 0.6473(2) 1.000 4 e ? d Uani 0.0475(12)
C46 C 0.3234(3) 0.2635(2) 0.6183(2) 1.000 4 e ? d Uani 0.0494(12)
C54 C 0.3890(3) 0.2824(2) 0.8049(3) 1.000 4 e ? d Uani 0.0546(13)
H54 H 0.4203 0.2848 0.7811 1.000 4 e ? calc Uiso 0.06500
C2 C 0.3310(3) 0.2038(2) 0.3732(2) 1.000 4 e ? d Uani 0.0473(12)
H2 H 0.3633 0.1872 0.3548 1.000 4 e ? calc Uiso 0.05700
C4 C 0.2440(3) 0.2587(2) 0.4302(3) 1.000 4 e ? d Uani 0.0526(13)
F16 F 0.4618(2) 0.2166(2) 0.8863(2) 1.000 4 e ? d Uani 0.0941(12)
N7 N 0.3629(3) 0.2411(2) 0.9014(2) 1.000 4 e ? d Uani 0.0665(13)
C48 C 0.3788(3) 0.3098(3) 0.6291(2) 1.000 4 e ? d Uani 0.0531(13)
C56 C 0.2819(3) 0.3078(2) 0.8212(2) 1.000 4 e ? d Uani 0.0465(12)
C10 C 0.0993(3) 0.0741(3) 0.3256(3) 1.000 4 e ? d Uani 0.0563(14)
H10 H 0.0959 0.0371 0.2976 1.000 4 e ? calc Uiso 0.06800
F11 F 0.0597(2) 0.5827(2) 0.8310(3) 1.000 4 e ? d Uani 0.1215(17)
C53 C 0.4019(3) 0.2485(3) 0.8632(3) 1.000 4 e ? d Uani 0.0648(16)
C8 C 0.0510(3) 0.1438(3) 0.3904(3) 1.000 4 e ? d Uani 0.0710(17)
H8 H 0.0157 0.1543 0.4073 1.000 4 e ? calc Uiso 0.08500
C7 C 0.1067(3) 0.1838(3) 0.4046(3) 1.000 4 e ? d Uani 0.0616(15)
H7 H 0.1092 0.2218 0.4311 1.000 4 e ? calc Uiso 0.07400
C60 C 0.1075(3) 0.3725(3) 0.7941(3) 1.000 4 e ? d Uani 0.0670(16)
H60 H 0.0737 0.3758 0.8146 1.000 4 e ? calc Uiso 0.08000
C11 C 0.1514(3) 0.1804(2) 0.1993(3) 1.000 4 e ? d Uani 0.0570(14)
H11 H 0.1195 0.1847 0.2220 1.000 4 e ? calc Uiso 0.06800
C44 C 0.2154(3) 0.2419(2) 0.6325(3) 1.000 4 e ? d Uani 0.0599(15)
H44 H 0.1800 0.2517 0.6494 1.000 4 e ? calc Uiso 0.07200
C61 C 0.0987(3) 0.3975(3) 0.7309(3) 1.000 4 e ? d Uani 0.0629(15)
H61 H 0.0583 0.4167 0.7077 1.000 4 e ? calc Uiso 0.07600
C18 C 0.3697(3) 0.0384(3) 0.3078(3) 1.000 4 e ? d Uani 0.0566(13)
H18 H 0.3718 0.0224 0.3499 1.000 4 e ? calc Uiso 0.06800
C26 C 0.0865(3) -0.0966(3) 0.1945(3) 1.000 4 e ? d Uani 0.0609(15)
H26 H 0.0885 -0.0524 0.1801 1.000 4 e ? calc Uiso 0.07300
C59 C 0.1665(3) 0.3428(3) 0.8260(3) 1.000 4 e ? d Uani 0.0635(15)
H59 H 0.1730 0.3260 0.8687 1.000 4 e ? calc Uiso 0.07600
F5 F 0.0886(2) 0.2497(2) 0.1146(2) 1.000 4 e ? d Uani 0.0991(13)
F14 F 0.3611(2) 0.1830(2) 0.5537(2) 1.000 4 e ? d Uani 0.0937(12)
F8 F 0.4048(2) 0.2870(2) 0.4308(2) 1.000 4 e ? d Uani 0.0847(11)
F15 F 0.2652(2) 0.2612(2) 0.9190(2) 1.000 4 e ? d Uani 0.0956(12)
F6 F 0.2795(3) 0.1725(2) 0.0885(2) 1.000 4 e ? d Uani 0.1223(16)
F13 F 0.1576(3) 0.1504(2) 0.5741(2) 1.000 4 e ? d Uani 0.1262(18)
N6 N 0.2592(3) 0.1677(2) 0.5648(3) 1.000 4 e ? d Uani 0.0753(16)
N1 N 0.1842(3) 0.2097(3) 0.1024(3) 1.000 4 e ? d Uani 0.0791(17)
C3 C 0.3431(3) 0.2583(3) 0.4143(3) 1.000 4 e ? d Uani 0.0538(13)
C20 C 0.2712(3) -0.0744(3) 0.1732(3) 1.000 4 e ? d Uani 0.0603(14)
H20 H 0.2349 -0.0482 0.1508 1.000 4 e ? calc Uiso 0.07200
C47 C 0.3123(4) 0.2043(3) 0.5796(3) 1.000 4 e ? d Uani 0.0654(17)
C17 C 0.4215(3) 0.0235(3) 0.2814(3) 1.000 4 e ? d Uani 0.0720(18)
H17 H 0.4581 -0.0014 0.3054 1.000 4 e ? calc Uiso 0.08600
F2 F 0.5178(2) -0.1308(2) 0.5935(2) 1.000 4 e ? d Uani 0.1322(19)
C24 C 0.3287(3) -0.1365(3) 0.2690(3) 1.000 4 e ? d Uani 0.0711(17)
H24 H 0.3319 -0.1528 0.3113 1.000 4 e ? calc Uiso 0.08500
C73 C 0.4119(3) 0.6965(3) 0.7837(3) 1.000 4 e ? d Uani 0.0694(17)
H73 H 0.4135 0.7415 0.7714 1.000 4 e ? calc Uiso 0.08300
C88 C 0.1443(3) 0.2113(3) 0.1391(3) 1.000 4 e ? d Uani 0.0674(17)
C9 C 0.0481(3) 0.0883(3) 0.3510(3) 1.000 4 e ? d Uani 0.0728(18)
H9 H 0.0110 0.0602 0.3417 1.000 4 e ? calc Uiso 0.08700
C57 C 0.3053(3) 0.2705(3) 0.8801(3) 1.000 4 e ? d Uani 0.0604(15)
C50 C 0.4790(3) 0.3588(4) 0.6143(3) 1.000 4 e ? d Uani 0.0801(19)
H50 H 0.5143 0.3580 0.5956 1.000 4 e ? calc Uiso 0.09600
C43 C 0.2141(4) 0.1875(3) 0.5916(3) 1.000 4 e ? d Uani 0.079(2)
C51 C 0.4718(3) 0.4114(4) 0.6539(3) 1.000 4 e ? d Uani 0.0744(18)
H51 H 0.5025 0.4466 0.6626 1.000 4 e ? calc Uiso 0.08900
C49 C 0.4333(3) 0.3074(3) 0.6027(3) 1.000 4 e ? d Uani 0.0683(16)
H49 H 0.4384 0.2706 0.5771 1.000 4 e ? calc Uiso 0.08200
C15 C 0.3648(4) 0.0857(3) 0.1864(3) 1.000 4 e ? d Uani 0.0757(19)
H15 H 0.3629 0.1031 0.1447 1.000 4 e ? calc Uiso 0.09100
C40 C 0.4577(3) -0.1094(4) 0.5520(3) 1.000 4 e ? d Uani 0.081(2)
C72 C 0.4602(3) 0.6702(3) 0.8342(3) 1.000 4 e ? d Uani 0.0712(17)
C30 C 0.1358(3) -0.1899(3) 0.2643(3) 1.000 4 e ? d Uani 0.0670(16)
H30 H 0.1707 -0.2084 0.2974 1.000 4 e ? calc Uiso 0.08000
C71 C 0.4604(3) 0.6056(4) 0.8540(3) 1.000 4 e ? d Uani 0.0803(19)
H71 H 0.4952 0.5893 0.8886 1.000 4 e ? calc Uiso 0.09600
C27 C 0.0298(3) -0.1341(4) 0.1685(4) 1.000 4 e ? d Uani 0.086(2)
H27 H -0.0065 -0.1159 0.1369 1.000 4 e ? calc Uiso 0.10300
C21 C 0.3194(4) -0.0893(4) 0.1432(3) 1.000 4 e ? d Uani 0.0787(19)
H21 H 0.3164 -0.0730 0.1009 1.000 4 e ? calc Uiso 0.09400
F12 F 0.5109(2) 0.7120(2) 0.8655(2) 1.000 4 e ? d Uani 0.1194(16)
F4 F 0.4210(3) -0.1419(2) 0.1475(3) 1.000 4 e ? d Uani 0.1327(19)
F3 F -0.0285(2) -0.2351(2) 0.1628(2) 1.000 4 e ? d Uani 0.1290(18)
F10 F -0.0096(2) 0.5731(3) 0.4118(2) 1.000 4 e ? d Uani 0.149(2)
C22 C 0.3710(4) -0.1275(4) 0.1754(4) 1.000 4 e ? d Uani 0.082(2)
C87 C 0.2369(4) 0.1739(3) 0.1264(3) 1.000 4 e ? d Uani 0.0733(18)
C16 C 0.4174(3) 0.0462(4) 0.2194(4) 1.000 4 e ? d Uani 0.082(2)
H16 H 0.4503 0.0350 0.1994 1.000 4 e ? calc Uiso 0.09800
C67 C 0.1118(4) 0.5974(3) 0.7476(4) 1.000 4 e ? d Uani 0.087(2)
H67 H 0.0750 0.6213 0.7226 1.000 4 e ? calc Uiso 0.10500
C28 C 0.0285(4) -0.1986(4) 0.1904(4) 1.000 4 e ? d Uani 0.083(2)
C29 C 0.0791(4) -0.2276(3) 0.2371(4) 1.000 4 e ? d Uani 0.088(2)
H29 H 0.0758 -0.2719 0.2506 1.000 4 e ? calc Uiso 0.10500
C78 C 0.0510(3) 0.5569(6) 0.4538(3) 1.000 4 e ? d Uani 0.094(3)
C23 C 0.3787(4) -0.1517(3) 0.2382(4) 1.000 4 e ? d Uani 0.090(2)
H23 H 0.4158 -0.1773 0.2599 1.000 4 e ? calc Uiso 0.10800
C77 C 0.0652(3) 0.4905(5) 0.4603(3) 1.000 4 e ? d Uani 0.091(2)
H77 H 0.0354 0.4582 0.4369 1.000 4 e ? calc Uiso 0.10900



loop_
_geom_bond_atom_site_symbol_1
_geom_bond_atom_site_symbol_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 C1 . . 1.962(4) no
Ir1 C12 . . 1.975(5) no
Ir1 N4 . . 2.026(4) no
Ir1 N2 . . 2.034(4) no
Ir1 O2 . . 2.173(3) no
Ir1 O1 . . 2.178(3) no
Ir2 C55 . . 1.965(5) no
Ir2 C45 . . 1.971(5) no
Ir2 N9 . . 2.030(4) no
Ir2 N8 . . 2.034(4) no
Ir2 O3 . . 2.176(3) no
Ir2 O4 . . 2.180(3) no
P9 O3 . . 1.511(3) no
P9 N10 . . 1.587(4) no
P9 C81 . . 1.791(5) no
P9 C75 . . 1.798(5) no
P11 O4 . . 1.504(3) no
P11 N10 . . 1.579(4) no
P11 C69 . . 1.796(5) no
P11 C63 . . 1.800(5) no
P12 O2 . . 1.514(3) no
P12 N5 . . 1.581(4) no
P12 C37 . . 1.793(5) no
P12 C31 . . 1.804(5) no
P13 O1 . . 1.509(3) no
P13 N5 . . 1.581(4) no
P13 C25 . . 1.792(5) no
P13 C19 . . 1.802(5) no
C25 C26 . . 1.396(7) no
C25 C30 . . 1.402(7) no
C31 C36 . . 1.367(6) no
C31 C32 . . 1.376(7) no
C82 C83 . . 1.372(7) no
C82 C81 . . 1.387(6) no
C82 H82 . . 0.9300 no
C63 C68 . . 1.365(8) no
C63 C64 . . 1.385(7) no
C37 C38 . . 1.375(7) no
C37 C42 . . 1.374(7) no
C81 C86 . . 1.380(7) no
C19 C24 . . 1.367(8) no
C19 C20 . . 1.385(7) no
C69 C70 . . 1.387(7) no
C69 C74 . . 1.402(7) no
C35 C34 . . 1.353(8) no
C35 C36 . . 1.382(8) no
C35 H35 . . 0.9300 no
C76 C75 . . 1.376(7) no
C76 C77 . . 1.410(8) no
C76 H76 . . 0.9300 no
C42 C41 . . 1.400(8) no
C42 H42 . . 0.9300 no
C86 C85 . . 1.397(8) no
C86 H86 . . 0.9300 no
C36 H36 . . 0.9300 no
F9 C84 . . 1.354(6) no
C70 C71 . . 1.367(8) no
C70 H70 . . 0.9300 no
C83 C84 . . 1.357(8) no
C83 H83 . . 0.9300 no
C34 F1 . . 1.356(6) no
C34 C33 . . 1.373(8) no
C68 C67 . . 1.409(9) no
C68 H68 . . 0.9300 no
C80 C79 . . 1.377(9) no
C80 C75 . . 1.388(7) no
C80 H80 . . 0.9300 no
C85 C84 . . 1.355(8) no
C85 H85 . . 0.9300 no
C32 C33 . . 1.397(8) no
C32 H32 . . 0.9300 no
C64 C65 . . 1.379(8) no
C64 H64 . . 0.9300 no
C38 C39 . . 1.403(8) no
C38 H38 . . 0.9300 no
C74 C73 . . 1.392(8) no
C74 H74 . . 0.9300 no
C41 C40 . . 1.342(9) no
C41 H41 . . 0.9300 no
C33 H33 . . 0.9300 no
C79 C78 . . 1.342(11) no
C79 H79 . . 0.9300 no
C66 C67 . . 1.351(10) no
C66 C65 . . 1.349(9) no
C66 F11 . . 1.373(8) no
C39 C40 . . 1.341(9) no
C39 H39 . . 0.9300 no
C65 H65 . . 0.9300 no
N9 C52 . . 1.344(6) no
N9 C48 . . 1.368(6) no
N2 C18 . . 1.331(6) no
N2 C14 . . 1.355(6) no
N4 C10 . . 1.351(6) no
N4 C6 . . 1.361(6) no
N8 C62 . . 1.332(6) no
N8 C58 . . 1.376(6) no
C12 C11 . . 1.390(7) no
C12 C13 . . 1.403(7) no
C1 C2 . . 1.400(6) no
C1 C5 . . 1.420(6) no
C5 C4 . . 1.386(6) no
C5 C6 . . 1.442(7) no
C55 C54 . . 1.412(7) no
C55 C56 . . 1.418(7) no
C58 C59 . . 1.385(7) no
C58 C56 . . 1.438(7) no
C6 C7 . . 1.397(7) no
C13 C87 . . 1.398(8) no
C13 C14 . . 1.461(8) no
F7 C4 . . 1.357(6) no
N3 C4 . . 1.304(7) no
N3 C3 . . 1.311(7) no
C52 C51 . . 1.360(8) no
C52 H52 . . 0.9300 no
C14 C15 . . 1.372(8) no
C62 C61 . . 1.372(8) no
C62 H62 . . 0.9300 no
C45 C44 . . 1.400(7) no
C45 C46 . . 1.410(7) no
C46 C47 . . 1.406(7) no
C46 C48 . . 1.445(7) no
C54 C53 . . 1.355(7) no
C54 H54 . . 0.9300 no
C2 C3 . . 1.359(7) no
C2 H2 . . 0.9300 no
F16 C53 . . 1.365(6) no
N7 C57 . . 1.299(7) no
N7 C53 . . 1.305(8) no
C48 C49 . . 1.403(7) no
C56 C57 . . 1.405(7) no
C10 C9 . . 1.356(8) no
C10 H10 . . 0.9300 no
C8 C9 . . 1.365(8) no
C8 C7 . . 1.371(8) no
C8 H8 . . 0.9300 no
C7 H7 . . 0.9300 no
C60 C59 . . 1.360(8) no
C60 C61 . . 1.379(8) no
C60 H60 . . 0.9300 no
C11 C88 . . 1.373(8) no
C11 H11 . . 0.9300 no
C44 C43 . . 1.371(8) no
C44 H44 . . 0.9300 no
C61 H61 . . 0.9300 no
C18 C17 . . 1.382(7) no
C18 H18 . . 0.9300 no
C26 C27 . . 1.375(8) no
C26 H26 . . 0.9300 no
C59 H59 . . 0.9300 no
F5 C88 . . 1.364(7) no
F14 C47 . . 1.355(7) no
F8 C3 . . 1.363(6) no
F15 C57 . . 1.340(6) no
F6 C87 . . 1.354(7) no
F13 C43 . . 1.352(7) no
N6 C43 . . 1.288(8) no
N6 C47 . . 1.290(8) no
N1 C87 . . 1.287(8) no
N1 C88 . . 1.290(8) no
C20 C21 . . 1.366(8) no
C20 H20 . . 0.9300 no
C17 C16 . . 1.358(9) no
C17 H17 . . 0.9300 no
F2 C40 . . 1.381(7) no
C24 C23 . . 1.411(9) no
C24 H24 . . 0.9300 no
C73 C72 . . 1.346(8) no
C73 H73 . . 0.9300 no
C9 H9 . . 0.9300 no
C50 C51 . . 1.366(9) no
C50 C49 . . 1.371(9) no
C50 H50 . . 0.9300 no
C51 H51 . . 0.9300 no
C49 H49 . . 0.9300 no
C15 C16 . . 1.369(9) no
C15 H15 . . 0.9300 no
C72 C71 . . 1.343(9) no
C72 F12 . . 1.359(6) no
C30 C29 . . 1.381(8) no
C30 H30 . . 0.9300 no
C71 H71 . . 0.9300 no
C27 C28 . . 1.359(10) no
C27 H27 . . 0.9300 no
C21 C22 . . 1.335(10) no
C21 H21 . . 0.9300 no
F4 C22 . . 1.368(8) no
F3 C28 . . 1.376(7) no
F10 C78 . . 1.363(7) no
C22 C23 . . 1.369(10) no
C16 H16 . . 0.9300 no
C67 H67 . . 0.9300 no
C28 C29 . . 1.351(10) no
C29 H29 . . 0.9300 no
C78 C77 . . 1.346(11) no
C23 H23 . . 0.9300 no
C77 H77 . . 0.9300 no

loop_
_geom_angle_atom_site_symbol_1
_geom_angle_atom_site_symbol_2
_geom_angle_atom_site_symbol_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ir1 C12 . . . 91.76(17) no
C1 Ir1 N4 . . . 80.84(18) no
C12 Ir1 N4 . . . 97.28(19) no
C1 Ir1 N2 . . . 97.42(17) no
C12 Ir1 N2 . . . 80.33(19) no
N4 Ir1 N2 . . . 177.04(15) no
C1 Ir1 O2 . . . 88.58(14) no
C12 Ir1 O2 . . . 176.51(18) no
N4 Ir1 O2 . . . 86.20(14) no
N2 Ir1 O2 . . . 96.18(14) no
C1 Ir1 O1 . . . 173.99(16) no
C12 Ir1 O1 . . . 91.07(15) no
N4 Ir1 O1 . . . 93.54(14) no
N2 Ir1 O1 . . . 88.28(13) no
O2 Ir1 O1 . . . 88.92(11) no
C55 Ir2 C45 . . . 90.56(18) no
C55 Ir2 N9 . . . 96.84(19) no
C45 Ir2 N9 . . . 80.62(19) no
C55 Ir2 N8 . . . 80.83(18) no
C45 Ir2 N8 . . . 98.50(18) no
N9 Ir2 N8 . . . 177.51(16) no
C55 Ir2 O3 . . . 175.05(18) no
C45 Ir2 O3 . . . 88.93(16) no
N9 Ir2 O3 . . . 87.94(15) no
N8 Ir2 O3 . . . 94.37(14) no
C55 Ir2 O4 . . . 92.18(15) no
C45 Ir2 O4 . . . 174.51(17) no
N9 Ir2 O4 . . . 94.33(15) no
N8 Ir2 O4 . . . 86.64(13) no
O3 Ir2 O4 . . . 88.74(11) no
O3 P9 N10 . . . 118.6(2) no
O3 P9 C81 . . . 109.7(2) no
N10 P9 C81 . . . 107.4(2) no
O3 P9 C75 . . . 106.1(2) no
N10 P9 C75 . . . 109.0(2) no
C81 P9 C75 . . . 105.3(2) no
O4 P11 N10 . . . 119.1(2) no
O4 P11 C69 . . . 105.2(2) no
N10 P11 C69 . . . 108.3(2) no
O4 P11 C63 . . . 108.3(2) no
N10 P11 C63 . . . 108.2(2) no
C69 P11 C63 . . . 107.2(2) no
O2 P12 N5 . . . 118.9(2) no
O2 P12 C37 . . . 106.2(2) no
N5 P12 C37 . . . 107.8(2) no
O2 P12 C31 . . . 109.0(2) no
N5 P12 C31 . . . 107.9(2) no
C37 P12 C31 . . . 106.3(2) no
O1 P13 N5 . . . 118.56(19) no
O1 P13 C25 . . . 105.7(2) no
N5 P13 C25 . . . 109.0(2) no
O1 P13 C19 . . . 108.7(2) no
N5 P13 C19 . . . 107.0(2) no
C25 P13 C19 . . . 107.4(2) no
P13 O1 Ir1 . . . 128.05(18) no
P12 O2 Ir1 . . . 129.86(18) no
C26 C25 C30 . . . 118.3(5) no
C26 C25 P13 . . . 120.4(4) no
C30 C25 P13 . . . 121.3(4) no
C36 C31 C32 . . . 119.3(5) no
C36 C31 P12 . . . 121.2(4) no
C32 C31 P12 . . . 119.5(4) no
C83 C82 C81 . . . 121.2(5) no
C83 C82 H82 . . . 119.40 no
C81 C82 H82 . . . 119.40 no
C68 C63 C64 . . . 118.7(5) no
C68 C63 P11 . . . 121.2(4) no
C64 C63 P11 . . . 120.0(4) no
C38 C37 C42 . . . 119.4(5) no
C38 C37 P12 . . . 121.2(4) no
C42 C37 P12 . . . 119.3(4) no
C86 C81 C82 . . . 118.4(5) no
C86 C81 P9 . . . 120.9(4) no
C82 C81 P9 . . . 120.7(4) no
C24 C19 C20 . . . 119.3(5) no
C24 C19 P13 . . . 120.5(4) no
C20 C19 P13 . . . 120.2(4) no
C70 C69 C74 . . . 118.3(5) no
C70 C69 P11 . . . 120.0(4) no
C74 C69 P11 . . . 121.7(4) no
P12 N5 P13 . . . 127.2(2) no
C34 C35 C36 . . . 118.6(6) no
C34 C35 H35 . . . 120.70 no
C36 C35 H35 . . . 120.70 no
C75 C76 C77 . . . 120.3(6) no
C75 C76 H76 . . . 119.80 no
C77 C76 H76 . . . 119.80 no
C37 C42 C41 . . . 120.1(6) no
C37 C42 H42 . . . 119.90 no
C41 C42 H42 . . . 119.90 no
C81 C86 C85 . . . 120.3(5) no
C81 C86 H86 . . . 119.80 no
C85 C86 H86 . . . 119.80 no
C31 C36 C35 . . . 121.1(5) no
C31 C36 H36 . . . 119.50 no
C35 C36 H36 . . . 119.50 no
C71 C70 C69 . . . 120.8(5) no
C71 C70 H70 . . . 119.60 no
C69 C70 H70 . . . 119.60 no
C84 C83 C82 . . . 119.0(5) no
C84 C83 H83 . . . 120.50 no
C82 C83 H83 . . . 120.50 no
C35 C34 F1 . . . 119.3(6) no
C35 C34 C33 . . . 122.7(6) no
F1 C34 C33 . . . 118.0(6) no
C63 C68 C67 . . . 121.1(6) no
C63 C68 H68 . . . 119.50 no
C67 C68 H68 . . . 119.50 no
C79 C80 C75 . . . 121.7(7) no
C79 C80 H80 . . . 119.20 no
C75 C80 H80 . . . 119.20 no
C84 C85 C86 . . . 118.8(5) no
C84 C85 H85 . . . 120.60 no
C86 C85 H85 . . . 120.60 no
C76 C75 C80 . . . 118.4(5) no
C76 C75 P9 . . . 119.6(4) no
C80 C75 P9 . . . 122.0(5) no
C31 C32 C33 . . . 120.6(5) no
C31 C32 H32 . . . 119.70 no
C33 C32 H32 . . . 119.70 no
C65 C64 C63 . . . 120.8(6) no
C65 C64 H64 . . . 119.60 no
C63 C64 H64 . . . 119.60 no
C37 C38 C39 . . . 120.2(6) no
C37 C38 H38 . . . 119.90 no
C39 C38 H38 . . . 119.90 no
C73 C74 C69 . . . 119.6(5) no
C73 C74 H74 . . . 120.20 no
C69 C74 H74 . . . 120.20 no
F9 C84 C83 . . . 119.4(6) no
F9 C84 C85 . . . 118.3(6) no
C83 C84 C85 . . . 122.3(6) no
C40 C41 C42 . . . 118.2(6) no
C40 C41 H41 . . . 120.90 no
C42 C41 H41 . . . 120.90 no
C34 C33 C32 . . . 117.6(5) no
C34 C33 H33 . . . 121.20 no
C32 C33 H33 . . . 121.20 no
C78 C79 C80 . . . 117.2(7) no
C78 C79 H79 . . . 121.40 no
C80 C79 H79 . . . 121.40 no
C67 C66 C65 . . . 123.7(7) no
C67 C66 F11 . . . 117.6(8) no
C65 C66 F11 . . . 118.7(7) no
C40 C39 C38 . . . 117.9(6) no
C40 C39 H39 . . . 121.00 no
C38 C39 H39 . . . 121.00 no
C66 C65 C64 . . . 118.5(6) no
C66 C65 H65 . . . 120.80 no
C64 C65 H65 . . . 120.80 no
C52 N9 C48 . . . 119.7(5) no
C52 N9 Ir2 . . . 124.1(4) no
C48 N9 Ir2 . . . 116.1(3) no
P9 O3 Ir2 . . . 129.49(19) no
C18 N2 C14 . . . 118.7(5) no
C18 N2 Ir1 . . . 124.2(4) no
C14 N2 Ir1 . . . 117.1(3) no
C10 N4 C6 . . . 119.4(4) no
C10 N4 Ir1 . . . 124.4(4) no
C6 N4 Ir1 . . . 116.2(3) no
C62 N8 C58 . . . 119.2(5) no
C62 N8 Ir2 . . . 124.6(4) no
C58 N8 Ir2 . . . 116.0(3) no
P11 O4 Ir2 . . . 128.90(19) no
C11 C12 C13 . . . 117.5(5) no
C11 C12 Ir1 . . . 128.2(4) no
C13 C12 Ir1 . . . 114.4(4) no
C2 C1 C5 . . . 116.8(4) no
C2 C1 Ir1 . . . 128.6(4) no
C5 C1 Ir1 . . . 114.4(3) no
C4 C5 C1 . . . 116.8(5) no
C4 C5 C6 . . . 127.6(5) no
C1 C5 C6 . . . 115.6(4) no
C54 C55 C56 . . . 117.3(4) no
C54 C55 Ir2 . . . 128.7(4) no
C56 C55 Ir2 . . . 114.0(4) no
N8 C58 C59 . . . 119.5(5) no
N8 C58 C56 . . . 111.9(4) no
C59 C58 C56 . . . 128.5(5) no
N4 C6 C7 . . . 119.3(5) no
N4 C6 C5 . . . 112.9(4) no
C7 C6 C5 . . . 127.8(5) no
P11 N10 P9 . . . 126.4(3) no
C87 C13 C12 . . . 116.4(5) no
C87 C13 C14 . . . 127.1(5) no
C12 C13 C14 . . . 116.5(4) no
C4 N3 C3 . . . 113.9(4) no
N9 C52 C51 . . . 122.0(6) no
N9 C52 H52 . . . 119.00 no
C51 C52 H52 . . . 119.00 no
N2 C14 C15 . . . 120.6(6) no
N2 C14 C13 . . . 111.6(4) no
C15 C14 C13 . . . 127.8(6) no
N8 C62 C61 . . . 122.3(5) no
N8 C62 H62 . . . 118.90 no
C61 C62 H62 . . . 118.90 no
C44 C45 C46 . . . 117.5(4) no
C44 C45 Ir2 . . . 127.6(4) no
C46 C45 Ir2 . . . 114.7(4) no
C47 C46 C45 . . . 116.2(5) no
C47 C46 C48 . . . 127.8(5) no
C45 C46 C48 . . . 115.8(4) no
C53 C54 C55 . . . 117.4(5) no
C53 C54 H54 . . . 121.30 no
C55 C54 H54 . . . 121.30 no
C3 C2 C1 . . . 117.7(5) no
C3 C2 H2 . . . 121.20 no
C1 C2 H2 . . . 121.20 no
N3 C4 F7 . . . 113.6(4) no
N3 C4 C5 . . . 127.0(5) no
F7 C4 C5 . . . 119.4(5) no
C57 N7 C53 . . . 114.8(5) no
N9 C48 C49 . . . 118.7(5) no
N9 C48 C46 . . . 112.7(5) no
C49 C48 C46 . . . 128.5(5) no
C57 C56 C55 . . . 116.0(5) no
C57 C56 C58 . . . 127.0(5) no
C55 C56 C58 . . . 116.9(4) no
N4 C10 C9 . . . 122.0(5) no
N4 C10 H10 . . . 119.00 no
C9 C10 H10 . . . 119.00 no
N7 C53 C54 . . . 127.8(6) no
N7 C53 F16 . . . 113.7(5) no
C54 C53 F16 . . . 118.5(6) no
C9 C8 C7 . . . 119.0(6) no
C9 C8 H8 . . . 120.50 no
C7 C8 H8 . . . 120.50 no
C8 C7 C6 . . . 120.3(5) no
C8 C7 H7 . . . 119.80 no
C6 C7 H7 . . . 119.80 no
C59 C60 C61 . . . 118.9(6) no
C59 C60 H60 . . . 120.50 no
C61 C60 H60 . . . 120.50 no
C88 C11 C12 . . . 116.7(6) no
C88 C11 H11 . . . 121.60 no
C12 C11 H11 . . . 121.60 no
C43 C44 C45 . . . 116.4(6) no
C43 C44 H44 . . . 121.80 no
C45 C44 H44 . . . 121.80 no
C62 C61 C60 . . . 119.3(6) no
C62 C61 H61 . . . 120.40 no
C60 C61 H61 . . . 120.40 no
N2 C18 C17 . . . 122.8(6) no
N2 C18 H18 . . . 118.60 no
C17 C18 H18 . . . 118.60 no
C27 C26 C25 . . . 121.0(6) no
C27 C26 H26 . . . 119.50 no
C25 C26 H26 . . . 119.50 no
C60 C59 C58 . . . 120.8(5) no
C60 C59 H59 . . . 119.60 no
C58 C59 H59 . . . 119.60 no
C43 N6 C47 . . . 114.3(5) no
C87 N1 C88 . . . 114.1(5) no
N3 C3 C2 . . . 127.8(5) no
N3 C3 F8 . . . 113.2(4) no
C2 C3 F8 . . . 119.0(5) no
C21 C20 C19 . . . 121.1(6) no
C21 C20 H20 . . . 119.50 no
C19 C20 H20 . . . 119.50 no
N6 C47 F14 . . . 115.3(5) no
N6 C47 C46 . . . 126.7(6) no
F14 C47 C46 . . . 118.0(6) no
C16 C17 C18 . . . 118.1(6) no
C16 C17 H17 . . . 121.00 no
C18 C17 H17 . . . 121.00 no
C19 C24 C23 . . . 119.8(6) no
C19 C24 H24 . . . 120.10 no
C23 C24 H24 . . . 120.10 no
C72 C73 C74 . . . 118.8(5) no
C72 C73 H73 . . . 120.60 no
C74 C73 H73 . . . 120.60 no
N1 C88 F5 . . . 114.6(6) no
N1 C88 C11 . . . 128.3(6) no
F5 C88 C11 . . . 117.1(7) no
C10 C9 C8 . . . 120.0(6) no
C10 C9 H9 . . . 120.00 no
C8 C9 H9 . . . 120.00 no
N7 C57 F15 . . . 114.2(5) no
N7 C57 C56 . . . 126.7(5) no
F15 C57 C56 . . . 119.1(6) no
C51 C50 C49 . . . 118.6(6) no
C51 C50 H50 . . . 120.70 no
C49 C50 H50 . . . 120.70 no
N6 C43 F13 . . . 114.1(6) no
N6 C43 C44 . . . 128.7(6) no
F13 C43 C44 . . . 117.1(7) no
C52 C51 C50 . . . 120.2(6) no
C52 C51 H51 . . . 119.90 no
C50 C51 H51 . . . 119.90 no
C50 C49 C48 . . . 120.7(6) no
C50 C49 H49 . . . 119.60 no
C48 C49 H49 . . . 119.60 no
C16 C15 C14 . . . 119.9(6) no
C16 C15 H15 . . . 120.00 no
C14 C15 H15 . . . 120.00 no
C41 C40 C39 . . . 124.0(6) no
C41 C40 F2 . . . 118.7(7) no
C39 C40 F2 . . . 117.2(6) no
C71 C72 C73 . . . 123.1(6) no
C71 C72 F12 . . . 119.6(6) no
C73 C72 F12 . . . 117.3(6) no
C29 C30 C25 . . . 120.2(6) no
C29 C30 H30 . . . 119.90 no
C25 C30 H30 . . . 119.90 no
C72 C71 C70 . . . 119.3(6) no
C72 C71 H71 . . . 120.40 no
C70 C71 H71 . . . 120.40 no
C28 C27 C26 . . . 118.0(7) no
C28 C27 H27 . . . 121.00 no
C26 C27 H27 . . . 121.00 no
C22 C21 C20 . . . 119.1(7) no
C22 C21 H21 . . . 120.50 no
C20 C21 H21 . . . 120.50 no
C21 C22 C23 . . . 123.0(7) no
C21 C22 F4 . . . 120.5(8) no
C23 C22 F4 . . . 116.4(8) no
N1 C87 F6 . . . 114.5(6) no
N1 C87 C13 . . . 127.0(6) no
F6 C87 C13 . . . 118.4(6) no
C17 C16 C15 . . . 119.9(6) no
C17 C16 H16 . . . 120.10 no
C15 C16 H16 . . . 120.10 no
C66 C67 C68 . . . 117.2(7) no
C66 C67 H67 . . . 121.40 no
C68 C67 H67 . . . 121.40 no
C29 C28 C27 . . . 123.9(6) no
C29 C28 F3 . . . 119.5(7) no
C27 C28 F3 . . . 116.6(8) no
C28 C29 C30 . . . 118.5(6) no
C28 C29 H29 . . . 120.70 no
C30 C29 H29 . . . 120.70 no
C79 C78 C77 . . . 125.1(6) no
C79 C78 F10 . . . 119.2(9) no
C77 C78 F10 . . . 115.7(9) no
C22 C23 C24 . . . 117.8(7) no
C22 C23 H23 . . . 121.10 no
C24 C23 H23 . . . 121.10 no
C78 C77 C76 . . . 117.2(7) no
C78 C77 H77 . . . 121.40 no
C76 C77 H77 . . . 121.40 no
