#------------------------------------------------------------------------------
#$Date: 2020-02-29 00:33:25 +0200 (Sat, 29 Feb 2020) $
#$Revision: 248529 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/74/4517453.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4517453
loop_
_publ_author_name
'Lin, Nan'
'Ou, Hui-Dan'
'Xu, Qiyan'
'Jin, Yan'
'Deng, Wei'
'Yao, Zi-Jian'
_publ_section_title
;
 An Efficient Probe of Cyclometallated Phosphorescent Iridium Complex for
 Selective Detection of Cyanide
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.9b04364
_journal_year                    2020
_chemical_formula_sum            'C38 H31 F6 Ir N4 O P'
_chemical_formula_weight         896.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.9369(6)
_cell_length_b                   9.0172(2)
_cell_length_c                   33.4311(8)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      52.98
_cell_measurement_theta_min      4.42
_cell_volume                     7215.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            40569
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        53.021
_diffrn_reflns_theta_max         53.021
_diffrn_reflns_theta_min         3.212
_exptl_absorpt_coefficient_mu    5.404
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       rod
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
; 
 Flack x determined using 4295 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.003(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         12391
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0460P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.941
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                10509
_reflns_number_total             12391
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao9b04364_si_002.cif
_cod_data_source_block           ga_90409ba_a
_cod_database_code               4517453
_shelx_shelxl_version_number     2016/6
_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. 
;
_shelx_estimated_absorpt_t_min   0.855
_shelx_estimated_absorpt_t_max   0.900
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
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 0.21612(2) 0.94864(4) 0.34544(2) 0.03491(11) Uani 1 1 d . . . . .
Ir2 Ir 0.51808(2) 0.42055(5) 0.65117(2) 0.03850(12) Uani 1 1 d . . . . .
P1 P 0.28323(13) 0.5337(4) 0.57301(10) 0.0505(8) Uani 1 1 d . . . . .
P2 P 0.45151(15) 0.0189(4) 0.42176(11) 0.0603(9) Uani 1 1 d . . . . .
F1 F 0.3009(3) 0.7036(8) 0.5722(2) 0.068(2) Uani 1 1 d . . . . .
F2 F 0.2645(4) 0.3649(9) 0.5723(3) 0.087(3) Uani 1 1 d . . . . .
F3 F 0.2238(3) 0.5786(9) 0.5562(2) 0.075(2) Uani 1 1 d . . . . .
F4 F 0.3428(3) 0.4885(11) 0.5883(3) 0.092(3) Uani 1 1 d . . . . .
F5 F 0.2602(4) 0.5550(9) 0.6174(2) 0.078(2) Uani 1 1 d . . . . .
F6 F 0.3052(4) 0.5182(9) 0.5279(2) 0.076(2) Uani 1 1 d . . . . .
F7 F 0.4309(4) -0.0030(10) 0.4674(3) 0.083(2) Uani 1 1 d . . . . .
F8 F 0.4719(4) 0.0439(10) 0.3773(3) 0.086(3) Uani 1 1 d . . . . .
F9 F 0.3905(3) -0.0167(13) 0.4078(3) 0.107(4) Uani 1 1 d . U . . .
F10 F 0.5120(4) 0.0568(11) 0.4379(3) 0.096(3) Uani 1 1 d . . . . .
F11 F 0.4359(3) 0.1900(8) 0.4247(2) 0.075(2) Uani 1 1 d . . . . .
F12 F 0.4664(5) -0.1498(10) 0.4186(4) 0.126(4) Uani 1 1 d . U . . .
N1 N 0.2874(4) 0.8776(9) 0.3182(2) 0.0385(19) Uani 1 1 d . . . . .
N2 N 0.1400(4) 1.0072(10) 0.3664(2) 0.042(2) Uani 1 1 d . . . . .
N3 N 0.2398(4) 0.9006(10) 0.4061(3) 0.042(2) Uani 1 1 d . . . . .
N4 N 0.2591(4) 1.1467(10) 0.3633(2) 0.042(2) Uani 1 1 d . . . . .
N5 N 0.4458(4) 0.3406(9) 0.6754(3) 0.042(2) Uani 1 1 d . . . . .
N6 N 0.5958(4) 0.4830(10) 0.6310(3) 0.044(2) Uani 1 1 d . . . . .
N7 N 0.4968(4) 0.3812(10) 0.5894(3) 0.043(2) Uani 1 1 d . . . . .
N8 N 0.4759(4) 0.6199(10) 0.6346(3) 0.041(2) Uani 1 1 d . . . . .
O1 O 0.3294(4) 1.0498(10) 0.5488(3) 0.073(3) Uani 1 1 d . . . . .
O2 O 0.4123(4) 0.5424(10) 0.4473(3) 0.069(3) Uani 1 1 d . . . . .
C1 C 0.2000(4) 1.0147(12) 0.2888(3) 0.038(2) Uani 1 1 d . . . . .
C2 C 0.1548(5) 1.0986(12) 0.2755(3) 0.042(3) Uani 1 1 d . . . . .
H2 H 0.126159 1.126610 0.293704 0.051 Uiso 1 1 calc R U . . .
C3 C 0.1515(6) 1.1413(15) 0.2357(4) 0.063(4) Uani 1 1 d . . . . .
H3 H 0.121117 1.200904 0.226950 0.076 Uiso 1 1 calc R U . . .
C4 C 0.1922(6) 1.0979(17) 0.2084(4) 0.068(4) Uani 1 1 d . . . . .
H4 H 0.189037 1.125438 0.181049 0.081 Uiso 1 1 calc R U . . .
C5 C 0.2366(6) 1.0155(17) 0.2210(4) 0.059(3) Uani 1 1 d . . . . .
H5 H 0.264271 0.985470 0.202353 0.071 Uiso 1 1 calc R U . . .
C6 C 0.2418(5) 0.9748(13) 0.2613(3) 0.048(3) Uani 1 1 d . . . . .
C7 C 0.2892(5) 0.8961(13) 0.2774(3) 0.045(3) Uani 1 1 d . . . . .
C8 C 0.3360(5) 0.8440(15) 0.2568(4) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.337569 0.854693 0.228560 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3795(6) 0.7782(17) 0.2763(4) 0.070(4) Uani 1 1 d . . . . .
H9 H 0.410680 0.742784 0.261552 0.084 Uiso 1 1 calc R U . . .
C10 C 0.3783(5) 0.7629(15) 0.3177(4) 0.060(3) Uani 1 1 d . . . . .
H10 H 0.408576 0.718948 0.331694 0.072 Uiso 1 1 calc R U . . .
C11 C 0.3311(4) 0.8143(12) 0.3378(4) 0.048(3) Uani 1 1 d . . . . .
H11 H 0.329399 0.804806 0.366117 0.058 Uiso 1 1 calc R U . . .
C12 C 0.1748(4) 0.7612(12) 0.3355(3) 0.040(3) Uani 1 1 d . . . . .
C13 C 0.1927(6) 0.6322(14) 0.3161(4) 0.053(3) Uani 1 1 d . . . . .
H13 H 0.229590 0.628469 0.305674 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1582(6) 0.5092(15) 0.3116(5) 0.071(4) Uani 1 1 d . . . . .
H14 H 0.170915 0.424766 0.297240 0.085 Uiso 1 1 calc R U . . .
C15 C 0.1056(7) 0.5105(14) 0.3280(4) 0.068(4) Uani 1 1 d . . . . .
H15 H 0.082858 0.424561 0.325987 0.081 Uiso 1 1 calc R U . . .
C16 C 0.0853(5) 0.6342(13) 0.3472(5) 0.061(3) Uani 1 1 d . . . . .
H16 H 0.048577 0.634469 0.358002 0.074 Uiso 1 1 calc R U . . .
C17 C 0.1190(4) 0.7576(11) 0.3506(4) 0.045(3) Uani 1 1 d . . . . .
C18 C 0.1010(5) 0.8995(13) 0.3684(3) 0.045(3) Uani 1 1 d . . . . .
C19 C 0.0467(5) 0.9290(16) 0.3830(3) 0.055(3) Uani 1 1 d . . . . .
H19 H 0.019884 0.851736 0.384796 0.066 Uiso 1 1 calc R U . . .
C20 C 0.0334(6) 1.0690(18) 0.3943(4) 0.065(4) Uani 1 1 d . . . . .
H20 H -0.003058 1.090033 0.403944 0.078 Uiso 1 1 calc R U . . .
C21 C 0.0725(6) 1.1811(16) 0.3919(4) 0.063(3) Uani 1 1 d . . . . .
H21 H 0.063311 1.279802 0.399261 0.076 Uiso 1 1 calc R U . . .
C22 C 0.1253(5) 1.1460(13) 0.3784(3) 0.047(3) Uani 1 1 d . . . . .
H22 H 0.152737 1.222100 0.377446 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2306(5) 0.7770(13) 0.4262(4) 0.049(3) Uani 1 1 d . . . . .
H23 H 0.212715 0.696197 0.413186 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2468(6) 0.7628(16) 0.4669(4) 0.062(3) Uani 1 1 d . . . . .
H24 H 0.239897 0.672870 0.480843 0.074 Uiso 1 1 calc R U . . .
C25 C 0.2720(5) 0.8768(14) 0.4857(3) 0.051(3) Uani 1 1 d . . . . .
H25 H 0.282393 0.867141 0.513002 0.061 Uiso 1 1 calc R U . . .
C26 C 0.2832(4) 1.0103(14) 0.4652(3) 0.044(3) Uani 1 1 d . . . . .
C27 C 0.2661(4) 1.0181(12) 0.4247(3) 0.038(2) Uani 1 1 d . . . . .
C28 C 0.2764(4) 1.1482(11) 0.4017(3) 0.038(2) Uani 1 1 d . . . . .
C29 C 0.3040(4) 1.2678(12) 0.4188(3) 0.041(2) Uani 1 1 d . . . . .
C30 C 0.3164(6) 1.3898(13) 0.3941(4) 0.052(3) Uani 1 1 d . . . . .
H30 H 0.335034 1.474267 0.404599 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3007(5) 1.3842(13) 0.3543(4) 0.054(3) Uani 1 1 d . . . . .
H31 H 0.310112 1.463732 0.336931 0.064 Uiso 1 1 calc R U . . .
C32 C 0.2716(4) 1.2639(11) 0.3397(4) 0.045(3) Uani 1 1 d . . . . .
H32 H 0.260083 1.263283 0.312474 0.054 Uiso 1 1 calc R U . . .
C33 C 0.3097(5) 1.1365(14) 0.4828(3) 0.044(3) Uani 1 1 d . . . . .
C34 C 0.3195(5) 1.2596(13) 0.4602(4) 0.047(3) Uani 1 1 d . . . . .
H34 H 0.337220 1.342712 0.472215 0.056 Uiso 1 1 calc R U . . .
C35 C 0.3315(5) 1.1476(14) 0.5236(4) 0.053(3) Uani 1 1 d . . . . .
H35 H 0.348614 1.238506 0.531081 0.064 Uiso 1 1 calc R U . . .
C36 C 0.5305(5) 0.4762(12) 0.7089(3) 0.045(3) Uani 1 1 d . . . . .
C37 C 0.5739(5) 0.5622(13) 0.7247(3) 0.049(3) Uani 1 1 d . . . . .
H37 H 0.603202 0.595357 0.707813 0.059 Uiso 1 1 calc R U . . .
C38 C 0.5743(6) 0.5993(15) 0.7651(4) 0.061(3) Uani 1 1 d . . . . .
H38 H 0.603180 0.660383 0.775491 0.073 Uiso 1 1 calc R U . . .
C39 C 0.5319(7) 0.5465(16) 0.7907(4) 0.069(4) Uani 1 1 d . . . . .
H39 H 0.532435 0.569907 0.818447 0.082 Uiso 1 1 calc R U . . .
C40 C 0.4897(6) 0.4606(16) 0.7751(4) 0.056(3) Uani 1 1 d . . . . .
H40 H 0.461162 0.424505 0.792274 0.067 Uiso 1 1 calc R U . . .
C41 C 0.4879(5) 0.4254(13) 0.7346(4) 0.049(3) Uani 1 1 d . . . . .
C42 C 0.4426(5) 0.3444(13) 0.7163(3) 0.047(3) Uani 1 1 d . . . . .
C43 C 0.3976(5) 0.2777(14) 0.7348(4) 0.059(3) Uani 1 1 d . . . . .
H43 H 0.395640 0.277060 0.763209 0.071 Uiso 1 1 calc R U . . .
C44 C 0.3563(6) 0.2135(16) 0.7136(4) 0.066(4) Uani 1 1 d . . . . .
H44 H 0.326125 0.166638 0.727064 0.079 Uiso 1 1 calc R U . . .
C45 C 0.3575(5) 0.2156(14) 0.6717(4) 0.061(3) Uani 1 1 d . . . . .
H45 H 0.328057 0.175199 0.656103 0.073 Uiso 1 1 calc R U . . .
C46 C 0.4041(5) 0.2796(12) 0.6543(5) 0.053(3) Uani 1 1 d . . . . .
H46 H 0.406627 0.280404 0.625967 0.064 Uiso 1 1 calc R U . . .
C47 C 0.5591(4) 0.2318(12) 0.6596(3) 0.044(3) Uani 1 1 d . . . . .
C48 C 0.5418(5) 0.1010(13) 0.6786(4) 0.053(3) Uani 1 1 d . . . . .
H48 H 0.505915 0.097839 0.690758 0.064 Uiso 1 1 calc R U . . .
C49 C 0.5753(6) -0.0231(13) 0.6801(4) 0.062(4) Uani 1 1 d . . . . .
H49 H 0.561989 -0.109671 0.693210 0.074 Uiso 1 1 calc R U . . .
C50 C 0.6279(5) -0.0245(15) 0.6629(4) 0.064(4) Uani 1 1 d . . . . .
H50 H 0.650117 -0.111712 0.663629 0.077 Uiso 1 1 calc R U . . .
C51 C 0.6479(5) 0.1036(13) 0.6444(4) 0.050(3) Uani 1 1 d . . . . .
H51 H 0.683637 0.104641 0.632016 0.060 Uiso 1 1 calc R U . . .
C52 C 0.6145(4) 0.2297(12) 0.6443(3) 0.044(3) Uani 1 1 d . . . . .
C53 C 0.6346(4) 0.3714(13) 0.6287(3) 0.046(3) Uani 1 1 d . . . . .
C54 C 0.6882(6) 0.4017(17) 0.6142(4) 0.066(4) Uani 1 1 d . . . . .
H54 H 0.714858 0.324213 0.611869 0.079 Uiso 1 1 calc R U . . .
C55 C 0.7020(7) 0.5425(17) 0.6033(5) 0.072(4) Uani 1 1 d . . . . .
H55 H 0.738385 0.563806 0.593525 0.087 Uiso 1 1 calc R U . . .
C56 C 0.6629(6) 0.6539(16) 0.6066(4) 0.064(4) Uani 1 1 d . . . . .
H56 H 0.672311 0.753026 0.599767 0.077 Uiso 1 1 calc R U . . .
C57 C 0.6103(5) 0.6202(13) 0.6198(3) 0.050(3) Uani 1 1 d . . . . .
H57 H 0.583166 0.696839 0.620974 0.061 Uiso 1 1 calc R U . . .
C58 C 0.5072(5) 0.2604(13) 0.5685(4) 0.053(3) Uani 1 1 d . . . . .
H58 H 0.525213 0.179301 0.581224 0.064 Uiso 1 1 calc R U . . .
C59 C 0.4923(6) 0.2477(15) 0.5278(4) 0.057(3) Uani 1 1 d . . . . .
H59 H 0.499187 0.158261 0.513631 0.068 Uiso 1 1 calc R U . . .
C60 C 0.4681(5) 0.3646(14) 0.5092(3) 0.053(3) Uani 1 1 d . . . . .
H60 H 0.459515 0.358212 0.481555 0.063 Uiso 1 1 calc R U . . .
C61 C 0.4556(4) 0.4940(13) 0.5301(3) 0.041(2) Uani 1 1 d . . . . .
C62 C 0.4719(5) 0.4986(12) 0.5713(3) 0.040(3) Uani 1 1 d . . . . .
C63 C 0.4599(4) 0.6263(11) 0.5954(3) 0.037(2) Uani 1 1 d . . . . .
C64 C 0.4338(4) 0.7506(12) 0.5790(3) 0.041(2) Uani 1 1 d . . . . .
C65 C 0.4198(5) 0.8664(12) 0.6046(3) 0.048(3) Uani 1 1 d . . . . .
H65 H 0.401015 0.951900 0.594808 0.057 Uiso 1 1 calc R U . . .
C66 C 0.4338(5) 0.8541(12) 0.6447(4) 0.051(3) Uani 1 1 d . . . . .
H66 H 0.423850 0.930428 0.662911 0.061 Uiso 1 1 calc R U . . .
C67 C 0.4616(4) 0.7330(11) 0.6576(4) 0.047(3) Uani 1 1 d . . . . .
H67 H 0.471541 0.728767 0.685110 0.056 Uiso 1 1 calc R U . . .
C68 C 0.4297(5) 0.6267(13) 0.5142(3) 0.044(3) Uani 1 1 d . . . . .
C69 C 0.4187(4) 0.7468(13) 0.5378(3) 0.044(3) Uani 1 1 d . . . . .
H69 H 0.400518 0.830299 0.526425 0.052 Uiso 1 1 calc R U . . .
C70 C 0.4086(5) 0.6399(15) 0.4722(3) 0.055(3) Uani 1 1 d . . . . .
H70 H 0.391284 0.730237 0.464478 0.066 Uiso 1 1 calc R U . . .
C71 C 0.6658(8) 0.172(3) 0.4807(6) 0.107(6) Uani 1 1 d . . . . .
H71A H 0.631438 0.126370 0.470534 0.161 Uiso 1 1 calc R U . . .
H71B H 0.686450 0.098998 0.496716 0.161 Uiso 1 1 calc R U . . .
H71C H 0.689028 0.203983 0.458165 0.161 Uiso 1 1 calc R U . . .
C72 C 0.6515(8) 0.302(2) 0.5060(5) 0.104(6) Uani 1 1 d D . . . .
H72A H 0.624908 0.268035 0.526753 0.125 Uiso 1 1 calc R U . . .
H72B H 0.685998 0.333243 0.520041 0.125 Uiso 1 1 calc R U . . .
C73 C 0.6276(8) 0.433(2) 0.4871(5) 0.092(6) Uani 1 1 d D . . . .
H73A H 0.654750 0.467342 0.466706 0.111 Uiso 1 1 calc R U . . .
H73B H 0.593888 0.400307 0.472349 0.111 Uiso 1 1 calc R U . . .
C74 C 0.6115(8) 0.563(2) 0.5101(5) 0.102(7) Uani 1 1 d D . . . .
H74A H 0.645332 0.596772 0.524441 0.123 Uiso 1 1 calc R U . . .
H74B H 0.584784 0.528467 0.530714 0.123 Uiso 1 1 calc R U . . .
C75 C 0.5868(9) 0.693(3) 0.4911(6) 0.110(6) Uani 1 1 d . . . . .
H75A H 0.552140 0.660086 0.477654 0.132 Uiso 1 1 calc R U . . .
H75B H 0.612864 0.725599 0.469869 0.132 Uiso 1 1 calc R U . . .
C76 C 0.5726(8) 0.826(2) 0.5155(7) 0.110(6) Uani 1 1 d . . . . .
H76A H 0.541341 0.802029 0.533309 0.165 Uiso 1 1 calc R U . . .
H76B H 0.562004 0.907377 0.497739 0.165 Uiso 1 1 calc R U . . .
H76C H 0.605117 0.854843 0.531471 0.165 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C12 Ir1 C1 89.9(4) . . ?
C12 Ir1 N2 80.3(4) . . ?
C1 Ir1 N2 94.4(4) . . ?
C12 Ir1 N1 94.2(4) . . ?
C1 Ir1 N1 80.5(4) . . ?
N2 Ir1 N1 172.5(3) . . ?
C12 Ir1 N4 173.5(4) . . ?
C1 Ir1 N4 96.1(4) . . ?
N2 Ir1 N4 96.8(3) . . ?
N1 Ir1 N4 89.1(3) . . ?
C12 Ir1 N3 96.8(4) . . ?
C1 Ir1 N3 173.2(4) . . ?
N2 Ir1 N3 87.9(3) . . ?
N1 Ir1 N3 97.9(3) . . ?
N4 Ir1 N3 77.2(3) . . ?
C47 Ir2 C36 90.3(4) . . ?
C47 Ir2 N5 93.5(4) . . ?
C36 Ir2 N5 80.4(4) . . ?
C47 Ir2 N6 80.4(4) . . ?
C36 Ir2 N6 96.4(4) . . ?
N5 Ir2 N6 173.1(4) . . ?
C47 Ir2 N8 173.1(4) . . ?
C36 Ir2 N8 96.2(4) . . ?
N5 Ir2 N8 90.0(3) . . ?
N6 Ir2 N8 96.4(3) . . ?
C47 Ir2 N7 96.4(4) . . ?
C36 Ir2 N7 173.0(4) . . ?
N5 Ir2 N7 97.0(4) . . ?
N6 Ir2 N7 86.9(4) . . ?
N8 Ir2 N7 77.2(3) . . ?
F4 P1 F3 178.1(5) . . ?
F4 P1 F2 90.7(5) . . ?
F3 P1 F2 89.2(5) . . ?
F4 P1 F1 90.8(5) . . ?
F3 P1 F1 89.2(5) . . ?
F2 P1 F1 178.0(5) . . ?
F4 P1 F5 92.5(5) . . ?
F3 P1 F5 89.4(5) . . ?
F2 P1 F5 91.8(5) . . ?
F1 P1 F5 89.5(4) . . ?
F4 P1 F6 89.2(5) . . ?
F3 P1 F6 89.0(5) . . ?
F2 P1 F6 89.7(5) . . ?
F1 P1 F6 88.9(4) . . ?
F5 P1 F6 177.7(5) . . ?
F9 P2 F12 89.5(7) . . ?
F9 P2 F8 92.1(6) . . ?
F12 P2 F8 90.3(6) . . ?
F9 P2 F10 177.3(6) . . ?
F12 P2 F10 91.5(6) . . ?
F8 P2 F10 90.4(5) . . ?
F9 P2 F11 89.9(5) . . ?
F12 P2 F11 179.4(7) . . ?
F8 P2 F11 89.6(5) . . ?
F10 P2 F11 89.1(5) . . ?
F9 P2 F7 88.4(5) . . ?
F12 P2 F7 90.8(6) . . ?
F8 P2 F7 178.8(5) . . ?
F10 P2 F7 89.1(5) . . ?
F11 P2 F7 89.4(5) . . ?
C11 N1 C7 120.3(9) . . ?
C11 N1 Ir1 124.1(7) . . ?
C7 N1 Ir1 115.5(7) . . ?
C18 N2 C22 118.0(10) . . ?
C18 N2 Ir1 116.9(7) . . ?
C22 N2 Ir1 125.0(8) . . ?
C23 N3 C27 119.7(9) . . ?
C23 N3 Ir1 127.3(8) . . ?
C27 N3 Ir1 113.0(6) . . ?
C28 N4 C32 118.7(10) . . ?
C28 N4 Ir1 114.9(7) . . ?
C32 N4 Ir1 126.4(7) . . ?
C46 N5 C42 119.6(11) . . ?
C46 N5 Ir2 124.5(8) . . ?
C42 N5 Ir2 115.8(8) . . ?
C57 N6 C53 119.1(10) . . ?
C57 N6 Ir2 125.4(8) . . ?
C53 N6 Ir2 115.4(8) . . ?
C58 N7 C62 119.4(10) . . ?
C58 N7 Ir2 126.8(8) . . ?
C62 N7 Ir2 113.7(7) . . ?
C67 N8 C63 116.8(10) . . ?
C67 N8 Ir2 128.5(8) . . ?
C63 N8 Ir2 114.6(7) . . ?
C2 C1 C6 118.9(10) . . ?
C2 C1 Ir1 127.4(8) . . ?
C6 C1 Ir1 113.7(8) . . ?
C3 C2 C1 120.0(11) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.8(13) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.7(12) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.7(12) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.9(11) . . ?
C5 C6 C7 123.9(11) . . ?
C1 C6 C7 116.1(10) . . ?
N1 C7 C8 118.2(11) . . ?
N1 C7 C6 114.0(10) . . ?
C8 C7 C6 127.7(11) . . ?
C9 C8 C7 121.6(12) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 120.2(12) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 117.7(12) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 H10 121.2 . . ?
N1 C11 C10 122.0(11) . . ?
N1 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C13 C12 C17 115.6(10) . . ?
C13 C12 Ir1 129.3(9) . . ?
C17 C12 Ir1 115.2(8) . . ?
C14 C13 C12 122.1(13) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C15 C14 C13 119.6(14) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 121.2(12) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 119.1(12) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C12 122.4(11) . . ?
C16 C17 C18 124.3(10) . . ?
C12 C17 C18 113.3(9) . . ?
N2 C18 C19 121.2(11) . . ?
N2 C18 C17 113.7(9) . . ?
C19 C18 C17 124.8(11) . . ?
C20 C19 C18 119.2(12) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 120.4(12) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 118.2(13) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
N2 C22 C21 122.9(12) . . ?
N2 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N3 C23 C24 121.2(11) . . ?
N3 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 120.0(12) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.6(11) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 116.8(11) . . ?
C25 C26 C33 124.3(10) . . ?
C27 C26 C33 118.8(10) . . ?
N3 C27 C26 121.6(10) . . ?
N3 C27 C28 117.9(9) . . ?
C26 C27 C28 120.5(10) . . ?
N4 C28 C29 123.0(10) . . ?
N4 C28 C27 116.9(10) . . ?
C29 C28 C27 120.1(10) . . ?
C28 C29 C30 117.9(10) . . ?
C28 C29 C34 118.7(10) . . ?
C30 C29 C34 123.4(10) . . ?
C31 C30 C29 118.6(11) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C32 C31 C30 120.4(12) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
N4 C32 C31 121.2(11) . . ?
N4 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C26 119.7(10) . . ?
C34 C33 C35 113.6(11) . . ?
C26 C33 C35 126.6(11) . . ?
C33 C34 C29 122.2(11) . . ?
C33 C34 H34 118.9 . . ?
C29 C34 H34 118.9 . . ?
O1 C35 C33 125.4(12) . . ?
O1 C35 H35 117.3 . . ?
C33 C35 H35 117.3 . . ?
C37 C36 C41 119.0(11) . . ?
C37 C36 Ir2 127.6(8) . . ?
C41 C36 Ir2 113.3(9) . . ?
C38 C37 C36 120.4(12) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.2(13) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 119.1(13) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C39 C40 C41 121.5(13) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C36 119.8(12) . . ?
C40 C41 C42 123.5(12) . . ?
C36 C41 C42 116.6(11) . . ?
N5 C42 C43 118.8(12) . . ?
N5 C42 C41 113.2(10) . . ?
C43 C42 C41 128.0(11) . . ?
C44 C43 C42 121.5(13) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C45 120.4(12) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 116.3(13) . . ?
C46 C45 H45 121.8 . . ?
C44 C45 H45 121.8 . . ?
N5 C46 C45 123.4(14) . . ?
N5 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
C48 C47 C52 115.3(10) . . ?
C48 C47 Ir2 129.7(8) . . ?
C52 C47 Ir2 115.0(8) . . ?
C49 C48 C47 121.8(12) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C50 121.4(13) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C49 C50 C51 119.3(11) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C52 C51 C50 118.7(11) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
C51 C52 C47 123.2(11) . . ?
C51 C52 C53 121.8(10) . . ?
C47 C52 C53 115.0(9) . . ?
N6 C53 C54 119.8(12) . . ?
N6 C53 C52 113.5(9) . . ?
C54 C53 C52 126.6(11) . . ?
C55 C54 C53 119.9(13) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 119.6(14) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C57 C56 C55 119.3(13) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
N6 C57 C56 122.3(12) . . ?
N6 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
N7 C58 C59 122.0(12) . . ?
N7 C58 H58 119.0 . . ?
C59 C58 H58 119.0 . . ?
C60 C59 C58 119.2(12) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C59 C60 C61 121.0(11) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C60 C61 C62 116.6(11) . . ?
C60 C61 C68 126.9(10) . . ?
C62 C61 C68 116.4(10) . . ?
N7 C62 C61 121.7(10) . . ?
N7 C62 C63 117.6(9) . . ?
C61 C62 C63 120.6(10) . . ?
N8 C63 C64 122.5(9) . . ?
N8 C63 C62 116.6(10) . . ?
C64 C63 C62 120.9(10) . . ?
C65 C64 C63 118.0(10) . . ?
C65 C64 C69 123.5(10) . . ?
C63 C64 C69 118.3(10) . . ?
C66 C65 C64 118.5(10) . . ?
C66 C65 H65 120.8 . . ?
C64 C65 H65 120.8 . . ?
C67 C66 C65 119.6(11) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
N8 C67 C66 124.4(12) . . ?
N8 C67 H67 117.8 . . ?
C66 C67 H67 117.8 . . ?
C69 C68 C61 121.7(10) . . ?
C69 C68 C70 114.5(11) . . ?
C61 C68 C70 123.6(11) . . ?
C68 C69 C64 122.0(10) . . ?
C68 C69 H69 119.0 . . ?
C64 C69 H69 119.0 . . ?
O2 C70 C68 124.1(12) . . ?
O2 C70 H70 117.9 . . ?
C68 C70 H70 117.9 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C71 118.9(16) . . ?
C73 C72 H72A 107.6 . . ?
C71 C72 H72A 107.6 . . ?
C73 C72 H72B 107.6 . . ?
C71 C72 H72B 107.6 . . ?
H72A C72 H72B 107.0 . . ?
C74 C73 C72 121.7(15) . . ?
C74 C73 H73A 106.9 . . ?
C72 C73 H73A 106.9 . . ?
C74 C73 H73B 106.9 . . ?
C72 C73 H73B 106.9 . . ?
H73A C73 H73B 106.7 . . ?
C73 C74 C75 121.6(16) . . ?
C73 C74 H74A 106.9 . . ?
C75 C74 H74A 106.9 . . ?
C73 C74 H74B 106.9 . . ?
C75 C74 H74B 106.9 . . ?
H74A C74 H74B 106.7 . . ?
C74 C75 C76 120.2(17) . . ?
C74 C75 H75A 107.3 . . ?
C76 C75 H75A 107.3 . . ?
C74 C75 H75B 107.3 . . ?
C76 C75 H75B 107.3 . . ?
H75A C75 H75B 106.9 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
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 C12 1.987(11) . ?
Ir1 C1 2.023(10) . ?
Ir1 N2 2.024(9) . ?
Ir1 N1 2.036(9) . ?
Ir1 N4 2.146(9) . ?
Ir1 N3 2.150(9) . ?
Ir2 C47 1.985(11) . ?
Ir2 C36 2.015(12) . ?
Ir2 N5 2.042(9) . ?
Ir2 N6 2.059(9) . ?
Ir2 N8 2.134(9) . ?
Ir2 N7 2.157(9) . ?
P1 F4 1.569(8) . ?
P1 F3 1.582(8) . ?
P1 F2 1.587(9) . ?
P1 F1 1.590(8) . ?
P1 F5 1.595(8) . ?
P1 F6 1.605(8) . ?
P2 F9 1.566(9) . ?
P2 F12 1.566(9) . ?
P2 F8 1.580(9) . ?
P2 F10 1.581(10) . ?
P2 F11 1.590(8) . ?
P2 F7 1.615(9) . ?
N1 C11 1.360(14) . ?
N1 C7 1.376(14) . ?
N2 C18 1.348(14) . ?
N2 C22 1.360(14) . ?
N3 C23 1.319(14) . ?
N3 C27 1.381(14) . ?
N4 C28 1.350(13) . ?
N4 C32 1.353(13) . ?
N5 C46 1.341(15) . ?
N5 C42 1.368(13) . ?
N6 C57 1.339(15) . ?
N6 C53 1.371(14) . ?
N7 C58 1.318(14) . ?
N7 C62 1.357(14) . ?
N8 C67 1.322(13) . ?
N8 C63 1.368(13) . ?
O1 C35 1.221(14) . ?
O2 C70 1.212(14) . ?
C1 C2 1.393(16) . ?
C1 C6 1.406(15) . ?
C2 C3 1.389(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.443(17) . ?
C7 C8 1.397(16) . ?
C8 C9 1.364(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(16) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.398(16) . ?
C12 C17 1.430(15) . ?
C13 C14 1.391(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.37(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.476(16) . ?
C18 C19 1.412(16) . ?
C19 C20 1.355(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(17) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.421(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.348(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.411(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.416(14) . ?
C26 C33 1.430(17) . ?
C27 C28 1.424(15) . ?
C28 C29 1.387(14) . ?
C29 C30 1.406(15) . ?
C29 C34 1.435(16) . ?
C30 C31 1.384(17) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(15) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.364(17) . ?
C33 C35 1.462(16) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.400(16) . ?
C36 C41 1.412(16) . ?
C37 C38 1.392(18) . ?
C37 H37 0.9500 . ?
C38 C39 1.41(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.38(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.444(17) . ?
C42 C43 1.381(16) . ?
C43 C44 1.348(19) . ?
C43 H43 0.9500 . ?
C44 C45 1.400(18) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(16) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.403(16) . ?
C47 C52 1.421(14) . ?
C48 C49 1.378(17) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(19) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(19) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.462(16) . ?
C53 C54 1.398(18) . ?
C54 C55 1.361(19) . ?
C54 H54 0.9500 . ?
C55 C56 1.38(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.366(17) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.410(17) . ?
C58 H58 0.9500 . ?
C59 C60 1.353(18) . ?
C59 H59 0.9500 . ?
C60 C61 1.392(16) . ?
C60 H60 0.9500 . ?
C61 C62 1.431(15) . ?
C61 C68 1.449(16) . ?
C62 C63 1.435(15) . ?
C63 C64 1.396(15) . ?
C64 C65 1.391(15) . ?
C64 C69 1.423(15) . ?
C65 C66 1.386(16) . ?
C65 H65 0.9500 . ?
C66 C67 1.351(15) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.365(16) . ?
C68 C70 1.499(16) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.49(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.46(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.45(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.46(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.49(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0(17) . . . . ?
Ir1 C1 C2 C3 176.6(9) . . . . ?
C1 C2 C3 C4 1.8(19) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C1 2(2) . . . . ?
C4 C5 C6 C7 -175.9(13) . . . . ?
C2 C1 C6 C5 -2.0(17) . . . . ?
Ir1 C1 C6 C5 -179.0(10) . . . . ?
C2 C1 C6 C7 176.2(10) . . . . ?
Ir1 C1 C6 C7 -0.7(13) . . . . ?
C11 N1 C7 C8 2.0(16) . . . . ?
Ir1 N1 C7 C8 -177.4(9) . . . . ?
C11 N1 C7 C6 -175.5(10) . . . . ?
Ir1 N1 C7 C6 5.0(12) . . . . ?
C5 C6 C7 N1 175.3(12) . . . . ?
C1 C6 C7 N1 -2.8(15) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C1 C6 C7 C8 180.0(12) . . . . ?
N1 C7 C8 C9 -0.9(19) . . . . ?
C6 C7 C8 C9 176.2(13) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C7 N1 C11 C10 -1.6(16) . . . . ?
Ir1 N1 C11 C10 177.9(9) . . . . ?
C9 C10 C11 N1 0.0(19) . . . . ?
C17 C12 C13 C14 0.6(17) . . . . ?
Ir1 C12 C13 C14 179.9(10) . . . . ?
C12 C13 C14 C15 -3(2) . . . . ?
C13 C14 C15 C16 3(2) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 C12 -1(2) . . . . ?
C15 C16 C17 C18 176.3(12) . . . . ?
C13 C12 C17 C16 1.4(16) . . . . ?
Ir1 C12 C17 C16 -178.0(10) . . . . ?
C13 C12 C17 C18 -176.3(10) . . . . ?
Ir1 C12 C17 C18 4.3(12) . . . . ?
C22 N2 C18 C19 -0.8(15) . . . . ?
Ir1 N2 C18 C19 179.5(8) . . . . ?
C22 N2 C18 C17 173.5(9) . . . . ?
Ir1 N2 C18 C17 -6.2(11) . . . . ?
C16 C17 C18 N2 -176.4(12) . . . . ?
C12 C17 C18 N2 1.2(13) . . . . ?
C16 C17 C18 C19 -2.3(19) . . . . ?
C12 C17 C18 C19 175.3(10) . . . . ?
N2 C18 C19 C20 1.5(17) . . . . ?
C17 C18 C19 C20 -172.2(11) . . . . ?
C18 C19 C20 C21 -0.4(19) . . . . ?
C19 C20 C21 C22 -1.2(19) . . . . ?
C18 N2 C22 C21 -0.9(15) . . . . ?
Ir1 N2 C22 C21 178.8(8) . . . . ?
C20 C21 C22 N2 1.9(18) . . . . ?
C27 N3 C23 C24 0.5(17) . . . . ?
Ir1 N3 C23 C24 -177.5(9) . . . . ?
N3 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C27 0.7(17) . . . . ?
C24 C25 C26 C33 180.0(12) . . . . ?
C23 N3 C27 C26 -0.5(15) . . . . ?
Ir1 N3 C27 C26 177.7(8) . . . . ?
C23 N3 C27 C28 178.6(10) . . . . ?
Ir1 N3 C27 C28 -3.1(11) . . . . ?
C25 C26 C27 N3 -0.1(15) . . . . ?
C33 C26 C27 N3 -179.4(10) . . . . ?
C25 C26 C27 C28 -179.2(10) . . . . ?
C33 C26 C27 C28 1.5(15) . . . . ?
C32 N4 C28 C29 3.4(15) . . . . ?
Ir1 N4 C28 C29 -178.8(8) . . . . ?
C32 N4 C28 C27 -175.4(9) . . . . ?
Ir1 N4 C28 C27 2.4(11) . . . . ?
N3 C27 C28 N4 0.5(14) . . . . ?
C26 C27 C28 N4 179.7(9) . . . . ?
N3 C27 C28 C29 -178.3(9) . . . . ?
C26 C27 C28 C29 0.9(15) . . . . ?
N4 C28 C29 C30 -2.7(16) . . . . ?
C27 C28 C29 C30 176.0(10) . . . . ?
N4 C28 C29 C34 178.5(9) . . . . ?
C27 C28 C29 C34 -2.7(15) . . . . ?
C28 C29 C30 C31 -0.4(17) . . . . ?
C34 C29 C30 C31 178.3(11) . . . . ?
C29 C30 C31 C32 2.7(19) . . . . ?
C28 N4 C32 C31 -0.9(16) . . . . ?
Ir1 N4 C32 C31 -178.4(8) . . . . ?
C30 C31 C32 N4 -2.1(18) . . . . ?
C25 C26 C33 C34 178.8(11) . . . . ?
C27 C26 C33 C34 -2.0(16) . . . . ?
C25 C26 C33 C35 2.6(18) . . . . ?
C27 C26 C33 C35 -178.2(11) . . . . ?
C26 C33 C34 C29 0.1(17) . . . . ?
C35 C33 C34 C29 176.8(10) . . . . ?
C28 C29 C34 C33 2.3(16) . . . . ?
C30 C29 C34 C33 -176.4(11) . . . . ?
C34 C33 C35 O1 -177.3(12) . . . . ?
C26 C33 C35 O1 -1(2) . . . . ?
C41 C36 C37 C38 -1.3(17) . . . . ?
Ir2 C36 C37 C38 175.4(9) . . . . ?
C36 C37 C38 C39 2.1(19) . . . . ?
C37 C38 C39 C40 -1(2) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C39 C40 C41 C36 1.1(19) . . . . ?
C39 C40 C41 C42 -175.6(12) . . . . ?
C37 C36 C41 C40 -0.3(17) . . . . ?
Ir2 C36 C41 C40 -177.5(9) . . . . ?
C37 C36 C41 C42 176.6(10) . . . . ?
Ir2 C36 C41 C42 -0.5(13) . . . . ?
C46 N5 C42 C43 3.4(16) . . . . ?
Ir2 N5 C42 C43 -173.2(8) . . . . ?
C46 N5 C42 C41 -174.5(9) . . . . ?
Ir2 N5 C42 C41 8.9(12) . . . . ?
C40 C41 C42 N5 171.4(11) . . . . ?
C36 C41 C42 N5 -5.4(14) . . . . ?
C40 C41 C42 C43 -6.4(19) . . . . ?
C36 C41 C42 C43 176.8(12) . . . . ?
N5 C42 C43 C44 -2.0(18) . . . . ?
C41 C42 C43 C44 175.6(12) . . . . ?
C42 C43 C44 C45 -1(2) . . . . ?
C43 C44 C45 C46 3(2) . . . . ?
C42 N5 C46 C45 -1.6(16) . . . . ?
Ir2 N5 C46 C45 174.6(9) . . . . ?
C44 C45 C46 N5 -1.6(18) . . . . ?
C52 C47 C48 C49 -3.7(17) . . . . ?
Ir2 C47 C48 C49 176.9(10) . . . . ?
C47 C48 C49 C50 0.0(19) . . . . ?
C48 C49 C50 C51 1.4(19) . . . . ?
C49 C50 C51 C52 1.0(18) . . . . ?
C50 C51 C52 C47 -4.9(17) . . . . ?
C50 C51 C52 C53 174.6(11) . . . . ?
C48 C47 C52 C51 6.2(16) . . . . ?
Ir2 C47 C52 C51 -174.3(9) . . . . ?
C48 C47 C52 C53 -173.4(10) . . . . ?
Ir2 C47 C52 C53 6.1(12) . . . . ?
C57 N6 C53 C54 -0.8(15) . . . . ?
Ir2 N6 C53 C54 178.1(9) . . . . ?
C57 N6 C53 C52 176.1(9) . . . . ?
Ir2 N6 C53 C52 -5.0(11) . . . . ?
C51 C52 C53 N6 179.8(10) . . . . ?
C47 C52 C53 N6 -0.6(14) . . . . ?
C51 C52 C53 C54 -3.5(18) . . . . ?
C47 C52 C53 C54 176.1(11) . . . . ?
N6 C53 C54 C55 1.5(19) . . . . ?
C52 C53 C54 C55 -175.0(13) . . . . ?
C53 C54 C55 C56 0(2) . . . . ?
C54 C55 C56 C57 -2(2) . . . . ?
C53 N6 C57 C56 -1.1(16) . . . . ?
Ir2 N6 C57 C56 -179.9(9) . . . . ?
C55 C56 C57 N6 2(2) . . . . ?
C62 N7 C58 C59 -1.2(17) . . . . ?
Ir2 N7 C58 C59 -178.7(9) . . . . ?
N7 C58 C59 C60 2.0(19) . . . . ?
C58 C59 C60 C61 -2.8(19) . . . . ?
C59 C60 C61 C62 2.7(17) . . . . ?
C59 C60 C61 C68 -179.7(11) . . . . ?
C58 N7 C62 C61 1.2(16) . . . . ?
Ir2 N7 C62 C61 179.0(8) . . . . ?
C58 N7 C62 C63 178.2(10) . . . . ?
Ir2 N7 C62 C63 -4.1(12) . . . . ?
C60 C61 C62 N7 -1.9(15) . . . . ?
C68 C61 C62 N7 -179.8(9) . . . . ?
C60 C61 C62 C63 -178.8(10) . . . . ?
C68 C61 C62 C63 3.4(15) . . . . ?
C67 N8 C63 C64 5.4(15) . . . . ?
Ir2 N8 C63 C64 -177.4(8) . . . . ?
C67 N8 C63 C62 -175.6(9) . . . . ?
Ir2 N8 C63 C62 1.6(12) . . . . ?
N7 C62 C63 N8 1.7(14) . . . . ?
C61 C62 C63 N8 178.7(9) . . . . ?
N7 C62 C63 C64 -179.2(10) . . . . ?
C61 C62 C63 C64 -2.3(16) . . . . ?
N8 C63 C64 C65 -5.4(16) . . . . ?
C62 C63 C64 C65 175.6(10) . . . . ?
N8 C63 C64 C69 179.8(10) . . . . ?
C62 C63 C64 C69 0.8(15) . . . . ?
C63 C64 C65 C66 1.8(16) . . . . ?
C69 C64 C65 C66 176.2(11) . . . . ?
C64 C65 C66 C67 1.6(17) . . . . ?
C63 N8 C67 C66 -1.8(16) . . . . ?
Ir2 N8 C67 C66 -178.5(8) . . . . ?
C65 C66 C67 N8 -1.7(18) . . . . ?
C60 C61 C68 C69 179.1(11) . . . . ?
C62 C61 C68 C69 -3.4(15) . . . . ?
C60 C61 C68 C70 4.2(18) . . . . ?
C62 C61 C68 C70 -178.2(10) . . . . ?
C61 C68 C69 C64 2.1(17) . . . . ?
C70 C68 C69 C64 177.4(10) . . . . ?
C65 C64 C69 C68 -175.3(11) . . . . ?
C63 C64 C69 C68 -0.8(16) . . . . ?
C69 C68 C70 O2 -176.9(12) . . . . ?
C61 C68 C70 O2 -1.6(19) . . . . ?
C71 C72 C73 C74 178.6(17) . . . . ?
C72 C73 C74 C75 -179(2) . . . . ?
C73 C74 C75 C76 -178.0(17) . . . . ?
