# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1582727'
_audit_update_record             
;
2018-02-06 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Bis(4-(3,5-bis(trifluoromethyl)phenyl)quinazoline)(tetraphenylimidodiphosphinate)iridium(III) 
;
_chemical_name_common            Ir(tfmpqz)2(tpip)
_chemical_melting_point          340?ae
_chemical_formula_moiety         'C56 H34 F12 Ir N5 O2 P2'
_chemical_formula_sum            'C56 H34 F12 Ir N5 O2 P2'
_chemical_formula_weight         1291.04

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           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   22.853(3)
_cell_length_b                   23.830(3)
_cell_length_c                   18.909(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10298(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6631
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      22.46

_exptl_crystal_description       block
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5088
_exptl_absorpt_coefficient_mu    2.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_process_details   SADABS;Bruker,2000

_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  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68219
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         27.54
_reflns_number_total             11895
_reflns_number_gt                6771
_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)+(0.0271P)²+4.4716P] 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         11895
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.008
_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
C1 C 0.6436(2) 0.65562(19) 0.5902(2) 0.0384(12) Uani 1 1 d . . .
C2 C 0.5924(2) 0.6716(2) 0.5558(2) 0.0475(14) Uani 1 1 d . . .
H2 H 0.5841 0.6575 0.5111 0.057 Uiso 1 1 calc R . .
C3 C 0.5539(2) 0.7083(2) 0.5876(3) 0.0491(14) Uani 1 1 d . . .
C4 C 0.4986(4) 0.7236(3) 0.5519(4) 0.079(2) Uani 1 1 d . . .
C5 C 0.6167(2) 0.7120(2) 0.6889(2) 0.0418(13) Uani 1 1 d . . .
C6 C 0.6836(2) 0.61534(18) 0.5590(2) 0.0386(12) Uani 1 1 d . . .
C7 C 0.6561(2) 0.67211(19) 0.6610(2) 0.0370(12) Uani 1 1 d . . .
C8 C 0.7513(2) 0.5461(2) 0.5871(3) 0.0543(15) Uani 1 1 d . . .
H8 H 0.7736 0.5292 0.6223 0.065 Uiso 1 1 calc R . .
C9 C 0.7278(3) 0.5541(2) 0.4715(3) 0.0509(14) Uani 1 1 d . . .
C10 C 0.6914(3) 0.6009(2) 0.4862(2) 0.0481(14) Uani 1 1 d . . .
C11 C 0.6689(3) 0.6309(2) 0.4279(2) 0.0636(16) Uani 1 1 d . . .
H11 H 0.6469 0.6632 0.4358 0.076 Uiso 1 1 calc R . .
C12 C 0.6788(3) 0.6135(3) 0.3597(3) 0.079(2) Uani 1 1 d . . .
H12 H 0.6634 0.6337 0.3220 0.095 Uiso 1 1 calc R . .
C13 C 0.7119(3) 0.5656(3) 0.3473(3) 0.083(2) Uani 1 1 d . . .
H13 H 0.7176 0.5535 0.3011 0.099 Uiso 1 1 calc R . .
C14 C 0.7359(3) 0.5366(2) 0.4007(3) 0.0668(18) Uani 1 1 d . . .
H14 H 0.7579 0.5047 0.3911 0.080 Uiso 1 1 calc R . .
C15 C 0.5624(4) 0.5236(4) 0.9399(4) 0.093(3) Uani 1 1 d . . .
C16 C 0.6140(3) 0.5187(3) 0.6875(3) 0.0635(18) Uani 1 1 d . . .
C17 C 0.6273(2) 0.5438(2) 0.7582(3) 0.0466(14) Uani 1 1 d . . .
C18 C 0.6012(3) 0.5424(2) 0.8823(3) 0.0562(15) Uani 1 1 d . . .
C19 C 0.6449(2) 0.5795(2) 0.8956(3) 0.0513(14) Uani 1 1 d . . .
H19 H 0.6507 0.5927 0.9414 0.062 Uiso 1 1 calc R . .
C20 C 0.6813(2) 0.59799(19) 0.8412(2) 0.0382(12) Uani 1 1 d . . .
C21 C 0.6713(2) 0.58381(18) 0.7687(2) 0.0367(11) Uani 1 1 d . . .
C22 C 0.7276(2) 0.63843(18) 0.8547(2) 0.0386(11) Uani 1 1 d . . .
C23 C 0.7798(2) 0.71167(19) 0.8043(2) 0.0476(13) Uani 1 1 d . . .
H23 H 0.7897 0.7309 0.7632 0.057 Uiso 1 1 calc R . .
C24 C 0.7908(2) 0.6987(2) 0.9218(3) 0.0498(15) Uani 1 1 d . . .
C25 C 0.7552(2) 0.6506(2) 0.9206(3) 0.0424(13) Uani 1 1 d . . .
C26 C 0.7523(3) 0.6168(2) 0.9827(2) 0.0521(14) Uani 1 1 d . . .
H26 H 0.7315 0.5833 0.9823 0.063 Uiso 1 1 calc R . .
C27 C 0.7802(3) 0.6340(3) 1.0428(3) 0.0667(17) Uani 1 1 d . . .
H27 H 0.7788 0.6116 1.0831 0.080 Uiso 1 1 calc R . .
C28 C 0.8099(3) 0.6834(3) 1.0447(3) 0.082(2) Uani 1 1 d . . .
H28 H 0.8257 0.6955 1.0874 0.099 Uiso 1 1 calc R . .
C29 C 0.8173(3) 0.7155(3) 0.9859(3) 0.081(2) Uani 1 1 d . . .
H29 H 0.8395 0.7482 0.9879 0.097 Uiso 1 1 calc R . .
C30 C 0.8880(2) 0.5934(2) 0.8202(2) 0.0438(13) Uani 1 1 d . . .
C31 C 0.8767(3) 0.5539(2) 0.8717(3) 0.0637(17) Uani 1 1 d . . .
H31 H 0.8550 0.5221 0.8606 0.076 Uiso 1 1 calc R . .
C32 C 0.9218(3) 0.6391(2) 0.8370(3) 0.0630(17) Uani 1 1 d . . .
H32 H 0.9306 0.6656 0.8026 0.076 Uiso 1 1 calc R . .
C33 C 0.8975(3) 0.5610(3) 0.9399(3) 0.081(2) Uani 1 1 d . . .
H33 H 0.8889 0.5347 0.9747 0.098 Uiso 1 1 calc R . .
C34 C 0.9306(3) 0.6067(4) 0.9557(3) 0.091(2) Uani 1 1 d . . .
H34 H 0.9449 0.6113 1.0013 0.109 Uiso 1 1 calc R . .
C35 C 0.9429(3) 0.6458(3) 0.9058(3) 0.093(2) Uani 1 1 d . . .
H35 H 0.9654 0.6770 0.9173 0.112 Uiso 1 1 calc R . .
C36 C 0.9491(3) 0.5170(3) 0.6785(3) 0.0682(18) Uani 1 1 d . . .
H36 H 0.9700 0.5503 0.6737 0.082 Uiso 1 1 calc R . .
C37 C 0.8924(2) 0.51792(19) 0.7035(2) 0.0433(12) Uani 1 1 d . . .
C38 C 0.8628(3) 0.4678(2) 0.7107(3) 0.0632(16) Uani 1 1 d . . .
H38 H 0.8249 0.4678 0.7288 0.076 Uiso 1 1 calc R . .
C39 C 0.8888(4) 0.4176(3) 0.6915(3) 0.082(2) Uani 1 1 d . . .
H39 H 0.8681 0.3841 0.6949 0.098 Uiso 1 1 calc R . .
C40 C 0.9454(4) 0.4177(3) 0.6673(4) 0.094(3) Uani 1 1 d . . .
H40 H 0.9636 0.3840 0.6555 0.113 Uiso 1 1 calc R . .
C41 C 0.9746(4) 0.4667(3) 0.6606(4) 0.098(3) Uani 1 1 d . . .
H41 H 1.0128 0.4665 0.6436 0.118 Uiso 1 1 calc R . .
C42 C 0.8568(2) 0.6544(2) 0.5431(2) 0.0455(14) Uani 1 1 d . . .
C43 C 0.8230(3) 0.6791(2) 0.4913(3) 0.0652(17) Uani 1 1 d . . .
H43 H 0.7954 0.7061 0.5037 0.078 Uiso 1 1 calc R . .
C44 C 0.8298(4) 0.6643(3) 0.4212(3) 0.093(3) Uani 1 1 d . . .
H44 H 0.8068 0.6812 0.3867 0.111 Uiso 1 1 calc R . .
C45 C 0.8701(4) 0.6250(4) 0.4028(4) 0.103(3) Uani 1 1 d . . .
H45 H 0.8746 0.6148 0.3557 0.124 Uiso 1 1 calc R . .
C46 C 0.9038(4) 0.6006(3) 0.4538(4) 0.100(3) Uani 1 1 d . . .
H46 H 0.9315 0.5739 0.4408 0.120 Uiso 1 1 calc R . .
C47 C 0.8978(3) 0.6146(2) 0.5240(3) 0.0727(19) Uani 1 1 d . . .
H47 H 0.9211 0.5976 0.5581 0.087 Uiso 1 1 calc R . .
C48 C 0.8815(3) 0.7426(2) 0.6426(3) 0.0471(14) Uani 1 1 d . . .
C49 C 0.8514(3) 0.7904(2) 0.6255(4) 0.086(2) Uani 1 1 d . . .
H49 H 0.8125 0.7881 0.6116 0.104 Uiso 1 1 calc R . .
C50 C 0.8787(4) 0.8424(3) 0.6286(5) 0.115(3) Uani 1 1 d . . .
H50 H 0.8580 0.8747 0.6168 0.138 Uiso 1 1 calc R . .
C51 C 0.9353(5) 0.8461(3) 0.6490(5) 0.108(3) Uani 1 1 d . . .
H51 H 0.9535 0.8810 0.6509 0.129 Uiso 1 1 calc R . .
C52 C 0.9653(4) 0.7996(3) 0.6663(3) 0.087(2) Uani 1 1 d . . .
H52 H 1.0043 0.8025 0.6802 0.104 Uiso 1 1 calc R . .
C53 C 0.9388(3) 0.7473(2) 0.6637(3) 0.0633(17) Uani 1 1 d . . .
H53 H 0.9598 0.7154 0.6763 0.076 Uiso 1 1 calc R . .
C54 C 0.5931(3) 0.5235(2) 0.8141(3) 0.0592(16) Uani 1 1 d . . .
H54 H 0.5645 0.4967 0.8050 0.071 Uiso 1 1 calc R . .
C55 C 0.5672(2) 0.7291(2) 0.6528(3) 0.0496(14) Uani 1 1 d . . .
H55 H 0.5424 0.7554 0.6735 0.060 Uiso 1 1 calc R . .
C56F C 0.6274(3) 0.7412(2) 0.7584(3) 0.0591(17) Uani 1 1 d . . .
F1 F 0.59802(17) 0.55499(14) 0.63857(16) 0.0845(12) Uani 1 1 d . . .
F2 F 0.6603(2) 0.49060(14) 0.66126(18) 0.0872(12) Uani 1 1 d . . .
F3 F 0.57081(19) 0.47991(15) 0.69048(17) 0.0960(13) Uani 1 1 d . . .
F4 F 0.5859(2) 0.5221(3) 1.0000(2) 0.193(3) Uani 1 1 d . . .
F5 F 0.5444(4) 0.4728(3) 0.9310(3) 0.206(4) Uani 1 1 d . . .
F6 F 0.5157(3) 0.5490(3) 0.9455(3) 0.192(3) Uani 1 1 d . . .
F7 F 0.4560(2) 0.6918(3) 0.5636(4) 0.189(3) Uani 1 1 d . . .
F8 F 0.5031(2) 0.7266(3) 0.4845(2) 0.176(3) Uani 1 1 d . . .
F9 F 0.4803(3) 0.7729(3) 0.5681(3) 0.199(3) Uani 1 1 d . . .
F10 F 0.67856(18) 0.76887(13) 0.75854(17) 0.0779(11) Uani 1 1 d . . .
F11 F 0.62820(17) 0.70689(14) 0.81345(14) 0.0770(11) Uani 1 1 d . . .
F12 F 0.58650(17) 0.77986(14) 0.77278(16) 0.0855(12) Uani 1 1 d . . .
Ir01 Ir 0.723316(9) 0.628372(7) 0.703144(9) 0.03383(6) Uani 1 1 d . . .
N1 N 0.74332(17) 0.66705(15) 0.79670(19) 0.0377(9) Uani 1 1 d . . .
N2 N 0.8022(2) 0.73021(17) 0.8627(2) 0.0568(13) Uani 1 1 d . . .
N3 N 0.71672(18) 0.58944(15) 0.60700(19) 0.0393(10) Uani 1 1 d . . .
N4 N 0.7564(2) 0.52584(19) 0.5237(3) 0.0601(13) Uani 1 1 d . . .
N5 N 0.88180(18) 0.63282(16) 0.68390(19) 0.0450(10) Uani 1 1 d . . .
O1 O 0.78254(15) 0.68305(13) 0.64735(15) 0.0445(9) Uani 1 1 d . . .
O2 O 0.79384(15) 0.57309(12) 0.73595(16) 0.0441(9) Uani 1 1 d . . .
P1 P 0.84745(6) 0.67479(5) 0.63445(6) 0.0411(3) Uani 1 1 d . . .
P2 P 0.85950(6) 0.58294(5) 0.73177(7) 0.0404(3) 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
C1 C2 1.393(7) . ?
C1 C7 1.424(6) . ?
C1 C6 1.451(6) . ?
C2 C3 1.378(7) . ?
C2 H2 0.9300 . ?
C3 C55 1.364(7) . ?
C3 C4 1.477(8) . ?
C4 F7 1.254(8) . ?
C4 F8 1.279(7) . ?
C4 F9 1.285(8) . ?
C5 C55 1.383(7) . ?
C5 C7 1.411(6) . ?
C5 C56F 1.507(7) . ?
C6 N3 1.333(6) . ?
C6 C10 1.429(6) . ?
C7 Ir01 2.019(5) . ?
C8 N4 1.297(6) . ?
C8 N3 1.355(6) . ?
C8 H8 0.9300 . ?
C9 N4 1.363(7) . ?
C9 C14 1.415(7) . ?
C9 C10 1.419(7) . ?
C10 C11 1.411(7) . ?
C11 C12 1.372(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.340(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 F6 1.232(9) . ?
C15 F4 1.257(8) . ?
C15 F5 1.291(9) . ?
C15 C18 1.473(8) . ?
C16 F1 1.319(6) . ?
C16 F2 1.347(7) . ?
C16 F3 1.352(6) . ?
C16 C17 1.495(7) . ?
C17 C21 1.400(6) . ?
C17 C54 1.400(7) . ?
C18 C19 1.359(7) . ?
C18 C54 1.378(7) . ?
C19 C20 1.395(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.430(6) . ?
C20 C22 1.453(6) . ?
C21 Ir01 2.019(5) . ?
C22 N1 1.340(5) . ?
C22 C25 1.427(6) . ?
C23 N2 1.295(6) . ?
C23 N1 1.358(6) . ?
C23 H23 0.9300 . ?
C24 N2 1.372(6) . ?
C24 C25 1.406(7) . ?
C24 C29 1.414(7) . ?
C25 C26 1.424(6) . ?
C26 C27 1.366(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.359(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.361(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C32 1.371(7) . ?
C30 C31 1.380(7) . ?
C30 P2 1.811(5) . ?
C31 C33 1.384(8) . ?
C31 H31 0.9300 . ?
C32 C35 1.396(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.360(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.354(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.374(8) . ?
C36 C37 1.379(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.380(7) . ?
C37 P2 1.804(5) . ?
C38 C39 1.385(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.372(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.353(9) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C47 1.381(7) . ?
C42 C43 1.381(7) . ?
C42 P1 1.807(5) . ?
C43 C44 1.379(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.359(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.365(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.375(8) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.371(7) . ?
C48 C53 1.374(8) . ?
C48 P1 1.799(5) . ?
C49 C50 1.388(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.352(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.345(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.387(8) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56F F11 1.325(6) . ?
C56F F12 1.340(6) . ?
C56F F10 1.342(7) . ?
Ir01 N3 2.047(4) . ?
Ir01 N1 2.047(4) . ?
Ir01 O1 2.155(3) . ?
Ir01 O2 2.172(3) . ?
N5 P1 1.578(4) . ?
N5 P2 1.579(4) . ?
O1 P1 1.516(4) . ?
O2 P2 1.521(3) . ?

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
C2 C1 C7 122.2(5) . . ?
C2 C1 C6 121.3(4) . . ?
C7 C1 C6 116.0(4) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C55 C3 C2 118.9(5) . . ?
C55 C3 C4 121.0(6) . . ?
C2 C3 C4 120.2(5) . . ?
F7 C4 F8 105.7(8) . . ?
F7 C4 F9 104.9(8) . . ?
F8 C4 F9 102.3(7) . . ?
F7 C4 C3 115.7(6) . . ?
F8 C4 C3 113.7(7) . . ?
F9 C4 C3 113.3(7) . . ?
C55 C5 C7 122.5(4) . . ?
C55 C5 C56F 115.2(5) . . ?
C7 C5 C56F 122.2(5) . . ?
N3 C6 C10 118.3(4) . . ?
N3 C6 C1 112.7(4) . . ?
C10 C6 C1 129.0(5) . . ?
C5 C7 C1 114.1(4) . . ?
C5 C7 Ir01 133.3(3) . . ?
C1 C7 Ir01 112.4(3) . . ?
N4 C8 N3 126.3(5) . . ?
N4 C8 H8 116.9 . . ?
N3 C8 H8 116.9 . . ?
N4 C9 C14 118.5(5) . . ?
N4 C9 C10 121.9(4) . . ?
C14 C9 C10 119.6(5) . . ?
C11 C10 C9 117.3(5) . . ?
C11 C10 C6 125.8(5) . . ?
C9 C10 C6 116.7(5) . . ?
C12 C11 C10 121.4(6) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 121.3(6) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C9 120.5(6) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
F6 C15 F4 107.8(9) . . ?
F6 C15 F5 101.2(8) . . ?
F4 C15 F5 103.1(8) . . ?
F6 C15 C18 115.9(8) . . ?
F4 C15 C18 114.9(7) . . ?
F5 C15 C18 112.4(8) . . ?
F1 C16 F2 106.5(5) . . ?
F1 C16 F3 106.0(5) . . ?
F2 C16 F3 104.4(5) . . ?
F1 C16 C17 114.9(5) . . ?
F2 C16 C17 111.6(5) . . ?
F3 C16 C17 112.6(5) . . ?
C21 C17 C54 121.9(5) . . ?
C21 C17 C16 123.1(5) . . ?
C54 C17 C16 115.0(5) . . ?
C19 C18 C54 119.0(5) . . ?
C19 C18 C15 120.1(6) . . ?
C54 C18 C15 120.9(6) . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 122.5(5) . . ?
C19 C20 C22 120.9(4) . . ?
C21 C20 C22 116.2(4) . . ?
C17 C21 C20 114.3(4) . . ?
C17 C21 Ir01 133.9(3) . . ?
C20 C21 Ir01 111.7(3) . . ?
N1 C22 C25 119.5(5) . . ?
N1 C22 C20 112.9(4) . . ?
C25 C22 C20 127.5(4) . . ?
N2 C23 N1 126.8(4) . . ?
N2 C23 H23 116.6 . . ?
N1 C23 H23 116.6 . . ?
N2 C24 C25 122.9(4) . . ?
N2 C24 C29 117.5(5) . . ?
C25 C24 C29 119.5(5) . . ?
C24 C25 C26 118.3(5) . . ?
C24 C25 C22 115.8(4) . . ?
C26 C25 C22 125.8(5) . . ?
C27 C26 C25 119.7(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 121.9(6) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C24 119.2(6) . . ?
C28 C29 H29 120.4 . . ?
C24 C29 H29 120.4 . . ?
C32 C30 C31 118.9(5) . . ?
C32 C30 P2 121.7(4) . . ?
C31 C30 P2 119.4(4) . . ?
C30 C31 C33 120.7(6) . . ?
C30 C31 H31 119.6 . . ?
C33 C31 H31 119.6 . . ?
C30 C32 C35 120.1(5) . . ?
C30 C32 H32 119.9 . . ?
C35 C32 H32 119.9 . . ?
C34 C33 C31 119.5(6) . . ?
C34 C33 H33 120.3 . . ?
C31 C33 H33 120.3 . . ?
C35 C34 C33 120.9(6) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C32 119.9(7) . . ?
C34 C35 H35 120.1 . . ?
C32 C35 H35 120.1 . . ?
C41 C36 C37 119.7(7) . . ?
C41 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 118.8(5) . . ?
C36 C37 P2 120.5(4) . . ?
C38 C37 P2 120.6(4) . . ?
C37 C38 C39 120.7(6) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 119.5(7) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C41 C40 C39 119.8(7) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C36 121.4(8) . . ?
C40 C41 H41 119.3 . . ?
C36 C41 H41 119.3 . . ?
C47 C42 C43 119.1(5) . . ?
C47 C42 P1 121.0(4) . . ?
C43 C42 P1 119.8(4) . . ?
C44 C43 C42 120.6(6) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 119.9(7) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 119.7(7) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C47 121.4(7) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C42 119.2(6) . . ?
C46 C47 H47 120.4 . . ?
C42 C47 H47 120.4 . . ?
C49 C48 C53 118.6(6) . . ?
C49 C48 P1 120.7(5) . . ?
C53 C48 P1 120.7(4) . . ?
C48 C49 C50 120.5(7) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 120.0(8) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 120.3(7) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 120.6(8) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C48 C53 C52 120.0(6) . . ?
C48 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C18 C54 C17 121.3(5) . . ?
C18 C54 H54 119.4 . . ?
C17 C54 H54 119.4 . . ?
C3 C55 C5 121.4(5) . . ?
C3 C55 H55 119.3 . . ?
C5 C55 H55 119.3 . . ?
F11 C56F F12 105.9(5) . . ?
F11 C56F F10 106.8(5) . . ?
F12 C56F F10 105.7(5) . . ?
F11 C56F C5 113.7(5) . . ?
F12 C56F C5 112.4(5) . . ?
F10 C56F C5 111.7(5) . . ?
C21 Ir01 C7 93.76(19) . . ?
C21 Ir01 N3 105.27(17) . . ?
C7 Ir01 N3 80.08(17) . . ?
C21 Ir01 N1 80.67(17) . . ?
C7 Ir01 N1 106.15(17) . . ?
N3 Ir01 N1 171.31(16) . . ?
C21 Ir01 O1 171.27(15) . . ?
C7 Ir01 O1 88.42(16) . . ?
N3 Ir01 O1 83.42(13) . . ?
N1 Ir01 O1 90.61(13) . . ?
C21 Ir01 O2 86.72(16) . . ?
C7 Ir01 O2 171.83(15) . . ?
N3 Ir01 O2 91.92(14) . . ?
N1 Ir01 O2 81.98(13) . . ?
O1 Ir01 O2 92.32(12) . . ?
C22 N1 C23 118.5(4) . . ?
C22 N1 Ir01 114.7(3) . . ?
C23 N1 Ir01 125.5(3) . . ?
C23 N2 C24 115.6(4) . . ?
C6 N3 C8 119.7(4) . . ?
C6 N3 Ir01 115.9(3) . . ?
C8 N3 Ir01 123.3(4) . . ?
C8 N4 C9 116.3(5) . . ?
P1 N5 P2 131.0(3) . . ?
P1 O1 Ir01 127.94(18) . . ?
P2 O2 Ir01 128.59(18) . . ?
O1 P1 N5 118.3(2) . . ?
O1 P1 C48 107.0(2) . . ?
N5 P1 C48 107.6(2) . . ?
O1 P1 C42 107.7(2) . . ?
N5 P1 C42 109.7(2) . . ?
C48 P1 C42 105.8(2) . . ?
O2 P2 N5 117.7(2) . . ?
O2 P2 C37 107.1(2) . . ?
N5 P2 C37 110.0(2) . . ?
O2 P2 C30 109.2(2) . . ?
N5 P2 C30 108.0(2) . . ?
C37 P2 C30 104.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.103
