#------------------------------------------------------------------------------
#$Date: 2019-10-18 10:38:11 +0300 (Fri, 18 Oct 2019) $
#$Revision: 219417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/47/7234709.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_7234709
loop_
_publ_author_name
'Adam F. Henwood'
'Ashu K. Bansal'
'David B. Cordes'
'Alexandra M. Z. Slawin'
'Ifor D. W. Samuel'
'Eli Zysman-Colman'
_publ_section_title
;
 Solubilised bright blue-emitting iridium complexes for solution processed
 OLEDs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3726
_journal_page_last               3737
_journal_paper_doi               10.1039/C6TC00151C
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C58 H56 F4 Ir N4, F6 P, C6 H14 O'
_chemical_formula_sum            'C64 H70 F10 Ir N4 O P'
_chemical_formula_weight         1324.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                112.85(2)
_cell_angle_beta                 94.28(2)
_cell_angle_gamma                98.581(18)
_cell_formula_units_Z            2
_cell_length_a                   11.239(4)
_cell_length_b                   16.275(5)
_cell_length_c                   20.538(6)
_cell_measurement_reflns_used    2723
_cell_measurement_temperature    173
_cell_measurement_theta_max      46.90
_cell_measurement_theta_min      19.40
_cell_volume                     3387(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34115
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.598
_diffrn_reflns_theta_min         2.975
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.525
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1344.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile/diisopropyl ether'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.65
_refine_diff_density_min         -1.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     730
_refine_ls_number_reflns         11900
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.1060
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1716P)²+19.7252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2923
_refine_ls_wR_factor_ref         0.3111
_reflns_number_gt                9353
_reflns_number_total             11900
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            J-Mater-Chem-C-2016-4-3726.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234709
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.08184(4) 0.17446(3) 0.23587(2) 0.0582(2) Uani 1 1 d . . . . .
P1 P 0.3715(4) 0.7085(3) 0.6135(2) 0.0868(12) Uani 1 1 d . . . . .
F1 F 0.5104(10) 0.7145(10) 0.6029(6) 0.134(5) Uani 1 1 d . . . . .
F2 F 0.3462(15) 0.7572(10) 0.5630(8) 0.143(5) Uani 1 1 d . . . . .
F3 F 0.3399(10) 0.6152(8) 0.5440(5) 0.106(3) Uani 1 1 d . . . . .
F4 F 0.2317(9) 0.6950(8) 0.6215(5) 0.104(3) Uani 1 1 d . . . . .
F5 F 0.3894(11) 0.6486(10) 0.6587(6) 0.118(4) Uani 1 1 d . . . . .
F6 F 0.4013(14) 0.7973(9) 0.6840(8) 0.157(6) Uani 1 1 d . . . . .
F10 F -0.3783(8) -0.0202(8) 0.1707(6) 0.111(4) Uani 1 1 d . . . . .
F12 F -0.0646(11) -0.1667(8) 0.1941(8) 0.128(4) Uani 1 1 d . . . . .
F31 F 0.2512(7) -0.0051(6) -0.0104(4) 0.079(2) Uani 1 1 d . . . . .
F33 F -0.0385(8) 0.1671(7) -0.0195(4) 0.087(2) Uani 1 1 d . . . . .
O71 O 0.084(2) 0.5606(15) 0.1173(12) 0.176(7) Uani 1 1 d . U . . .
N1 N 0.1818(10) 0.0868(8) 0.2499(5) 0.063(3) Uani 1 1 d . . . . .
N22 N -0.0348(9) 0.2416(7) 0.2046(5) 0.063(3) Uani 1 1 d . . . . .
N43 N 0.2222(8) 0.2916(6) 0.2737(5) 0.053(2) Uani 1 1 d . . . . .
N50 N 0.0703(9) 0.2381(7) 0.3468(5) 0.057(2) Uani 1 1 d . . . . .
C2 C 0.1209(13) -0.0029(9) 0.2258(7) 0.066(3) Uani 1 1 d . . . . .
C3 C 0.1817(15) -0.0700(10) 0.2178(8) 0.076(4) Uani 1 1 d . . . . .
H3 H 0.1372 -0.1303 0.2028 0.091 Uiso 1 1 calc R U . . .
C4 C 0.3092(14) -0.0543(10) 0.2310(8) 0.074(4) Uani 1 1 d . . . . .
C5 C 0.3695(14) 0.0361(10) 0.2590(7) 0.072(3) Uani 1 1 d . . . . .
H5 H 0.4552 0.0515 0.2725 0.087 Uiso 1 1 calc R U . . .
C6 C 0.3022(12) 0.1029(9) 0.2666(7) 0.066(3) Uani 1 1 d . . . . .
H6 H 0.3445 0.1641 0.2850 0.079 Uiso 1 1 calc R U . . .
C7 C -0.0113(12) -0.0124(9) 0.2104(7) 0.065(3) Uani 1 1 d . . . . .
C8 C -0.0511(12) 0.0689(11) 0.2135(7) 0.070(3) Uani 1 1 d . . . . .
C9 C -0.1774(11) 0.0678(10) 0.2016(7) 0.064(3) Uani 1 1 d . . . . .
H9 H -0.2073 0.1206 0.2049 0.077 Uiso 1 1 calc R U . . .
C10 C -0.2580(15) -0.0178(12) 0.1842(9) 0.086(5) Uani 1 1 d . . . . .
C11 C -0.2222(15) -0.0940(13) 0.1807(9) 0.089(5) Uani 1 1 d . . . . .
H11 H -0.2793 -0.1485 0.1697 0.106 Uiso 1 1 calc R U . . .
C12 C -0.0967(16) -0.0902(11) 0.1940(9) 0.081(4) Uani 1 1 d . . . . .
C13 C 0.3789(15) -0.1322(10) 0.2127(9) 0.077(4) Uani 1 1 d . . . . .
C14 C 0.418(2) -0.1590(14) 0.2666(12) 0.116(7) Uani 1 1 d . . . . .
C15 C 0.486(2) -0.2294(17) 0.2454(15) 0.129(8) Uani 1 1 d . . . . .
H15 H 0.5154 -0.2497 0.2800 0.154 Uiso 1 1 calc R U . . .
C16 C 0.510(2) -0.2691(13) 0.1772(13) 0.104(6) Uani 1 1 d . . . . .
C17 C 0.4735(17) -0.2397(11) 0.1302(10) 0.089(5) Uani 1 1 d . . . . .
H17 H 0.4950 -0.2655 0.0836 0.107 Uiso 1 1 calc R U . . .
C18 C 0.4036(14) -0.1716(10) 0.1449(8) 0.079(4) Uani 1 1 d . . . . .
C19 C 0.390(3) -0.122(3) 0.3384(13) 0.179(15) Uani 1 1 d . . . . .
H19A H 0.4266 -0.1507 0.3664 0.215 Uiso 1 1 calc R U . . .
H19B H 0.4217 -0.0561 0.3604 0.215 Uiso 1 1 calc R U . . .
H19C H 0.3011 -0.1329 0.3372 0.215 Uiso 1 1 calc R U . . .
C20 C 0.589(3) -0.3407(17) 0.1631(18) 0.148(10) Uani 1 1 d . . . . .
H20A H 0.6051 -0.3519 0.2062 0.177 Uiso 1 1 calc R U . . .
H20B H 0.5464 -0.3973 0.1238 0.177 Uiso 1 1 calc R U . . .
H20C H 0.6661 -0.3193 0.1501 0.177 Uiso 1 1 calc R U . . .
C21 C 0.3605(18) -0.1423(16) 0.0890(9) 0.107(6) Uani 1 1 d . . . . .
H21A H 0.3868 -0.1781 0.0438 0.129 Uiso 1 1 calc R U . . .
H21B H 0.2715 -0.1515 0.0828 0.129 Uiso 1 1 calc R U . . .
H21C H 0.3947 -0.0777 0.1033 0.129 Uiso 1 1 calc R U . . .
C23 C -0.0593(10) 0.2177(8) 0.1330(6) 0.054(3) Uani 1 1 d . . . . .
C24 C -0.1586(12) 0.2390(9) 0.1054(6) 0.065(3) Uani 1 1 d . . . . .
H24 H -0.1751 0.2210 0.0552 0.077 Uiso 1 1 calc R U . . .
C25 C -0.2376(12) 0.2872(9) 0.1495(7) 0.068(3) Uani 1 1 d . . . . .
C26 C -0.2049(13) 0.3149(9) 0.2229(7) 0.071(4) Uani 1 1 d . . . . .
H26 H -0.2520 0.3497 0.2557 0.086 Uiso 1 1 calc R U . . .
C27 C -0.1039(12) 0.2912(9) 0.2470(7) 0.069(3) Uani 1 1 d . . . . .
H27 H -0.0822 0.3116 0.2971 0.083 Uiso 1 1 calc R U . . .
C28 C 0.0246(11) 0.1613(8) 0.0924(6) 0.058(3) Uani 1 1 d . . . . .
C29 C 0.0989(11) 0.1297(8) 0.1311(5) 0.054(3) Uani 1 1 d . . . . .
C30 C 0.1773(11) 0.0720(8) 0.0956(6) 0.061(3) Uani 1 1 d . . . . .
H30 H 0.2285 0.0490 0.1205 0.073 Uiso 1 1 calc R U . . .
C31 C 0.1773(12) 0.0499(8) 0.0228(6) 0.063(3) Uani 1 1 d . . . . .
C32 C 0.1074(12) 0.0820(9) -0.0156(7) 0.067(3) Uani 1 1 d . . . . .
H32 H 0.1124 0.0681 -0.0646 0.080 Uiso 1 1 calc R U . . .
C33 C 0.0300(11) 0.1351(9) 0.0199(6) 0.064(3) Uani 1 1 d . . . . .
C34 C -0.3542(13) 0.3005(10) 0.1200(7) 0.072(4) Uani 1 1 d . . . . .
C35 C -0.4572(14) 0.2311(11) 0.0969(7) 0.076(4) Uani 1 1 d . . . . .
C36 C -0.5623(14) 0.2427(11) 0.0694(8) 0.080(4) Uani 1 1 d . . . . .
H36 H -0.6325 0.1962 0.0572 0.096 Uiso 1 1 calc R U . . .
C37 C -0.5716(16) 0.3212(13) 0.0580(9) 0.092(5) Uani 1 1 d . . . . .
C38 C -0.4690(15) 0.3917(11) 0.0821(10) 0.087(4) Uani 1 1 d . . . . .
H38 H -0.4738 0.4473 0.0780 0.104 Uiso 1 1 calc R U . . .
C39 C -0.3591(14) 0.3806(11) 0.1124(9) 0.083(4) Uani 1 1 d . . . . .
C40 C -0.4514(17) 0.1443(12) 0.1072(11) 0.095(5) Uani 1 1 d . . . . .
H40A H -0.3686 0.1470 0.1277 0.114 Uiso 1 1 calc R U . . .
H40B H -0.5083 0.1378 0.1396 0.114 Uiso 1 1 calc R U . . .
H40C H -0.4735 0.0921 0.0610 0.114 Uiso 1 1 calc R U . . .
C41 C -0.6927(18) 0.3289(16) 0.0267(14) 0.122(7) Uani 1 1 d . . . . .
H41A H -0.6852 0.3870 0.0220 0.146 Uiso 1 1 calc R U . . .
H41B H -0.7189 0.2788 -0.0204 0.146 Uiso 1 1 calc R U . . .
H41C H -0.7530 0.3258 0.0583 0.146 Uiso 1 1 calc R U . . .
C42 C -0.2521(16) 0.4583(11) 0.1370(11) 0.095(5) Uani 1 1 d . . . . .
H42A H -0.2747 0.5083 0.1267 0.114 Uiso 1 1 calc R U . . .
H42B H -0.2278 0.4792 0.1886 0.114 Uiso 1 1 calc R U . . .
H42C H -0.1841 0.4381 0.1120 0.114 Uiso 1 1 calc R U . . .
C44 C 0.2313(11) 0.3503(8) 0.3417(6) 0.059(3) Uani 1 1 d . . . . .
C45 C 0.3123(11) 0.4325(9) 0.3698(6) 0.061(3) Uani 1 1 d . . . . .
H45 H 0.3136 0.4735 0.4178 0.073 Uiso 1 1 calc R U . . .
C46 C 0.3911(11) 0.4553(9) 0.3285(6) 0.062(3) Uani 1 1 d . . . . .
C47 C 0.3835(12) 0.3960(9) 0.2581(7) 0.066(3) Uani 1 1 d . . . . .
H47 H 0.4341 0.4105 0.2275 0.079 Uiso 1 1 calc R U . . .
C48 C 0.2995(11) 0.3143(8) 0.2330(7) 0.062(3) Uani 1 1 d . . . . .
H48 H 0.2962 0.2725 0.1850 0.075 Uiso 1 1 calc R U . . .
C49 C 0.1434(11) 0.3209(10) 0.3846(6) 0.060(3) Uani 1 1 d . . . . .
C51 C -0.0104(13) 0.2061(9) 0.3802(6) 0.069(3) Uani 1 1 d . . . . .
H51 H -0.0609 0.1479 0.3545 0.082 Uiso 1 1 calc R U . . .
C52 C -0.0227(13) 0.2535(10) 0.4492(7) 0.072(3) Uani 1 1 d . . . . .
H52 H -0.0828 0.2288 0.4703 0.086 Uiso 1 1 calc R U . . .
C53 C 0.0528(12) 0.3395(10) 0.4905(7) 0.067(3) Uani 1 1 d . . . . .
C54 C 0.1362(11) 0.3705(9) 0.4548(6) 0.063(3) Uani 1 1 d . . . . .
H54 H 0.1894 0.4276 0.4796 0.075 Uiso 1 1 calc R U . . .
C55 C 0.4792(12) 0.5475(9) 0.3588(7) 0.067(3) Uani 1 1 d . . . . .
C56 C 0.4015(15) 0.6247(11) 0.3733(11) 0.095(5) Uani 1 1 d . . . . .
H56A H 0.4561 0.6842 0.3927 0.114 Uiso 1 1 calc R U . . .
H56B H 0.3534 0.6158 0.3285 0.114 Uiso 1 1 calc R U . . .
H56C H 0.3469 0.6218 0.4077 0.114 Uiso 1 1 calc R U . . .
C57 C 0.5678(14) 0.5532(12) 0.3061(8) 0.084(4) Uani 1 1 d . . . . .
H57A H 0.6228 0.6126 0.3268 0.100 Uiso 1 1 calc R U . . .
H57B H 0.6152 0.5050 0.2970 0.100 Uiso 1 1 calc R U . . .
H57C H 0.5215 0.5457 0.2611 0.100 Uiso 1 1 calc R U . . .
C58 C 0.5511(13) 0.5624(11) 0.4306(7) 0.076(4) Uani 1 1 d . . . . .
H58A H 0.6072 0.6213 0.4497 0.092 Uiso 1 1 calc R U . . .
H58B H 0.4945 0.5616 0.4645 0.092 Uiso 1 1 calc R U . . .
H58C H 0.5975 0.5139 0.4233 0.092 Uiso 1 1 calc R U . . .
C59 C 0.0374(13) 0.3893(10) 0.5668(7) 0.073(4) Uani 1 1 d . . . . .
C60 C -0.0918(16) 0.3934(17) 0.5745(10) 0.115(7) Uani 1 1 d . . . . .
H60A H -0.0988 0.4263 0.6249 0.138 Uiso 1 1 calc R U . . .
H60B H -0.1225 0.4249 0.5466 0.138 Uiso 1 1 calc R U . . .
H60C H -0.1397 0.3315 0.5570 0.138 Uiso 1 1 calc R U . . .
C61 C 0.114(2) 0.4847(14) 0.5979(10) 0.116(8) Uani 1 1 d . . . . .
H61A H 0.1991 0.4815 0.5927 0.139 Uiso 1 1 calc R U . . .
H61B H 0.0849 0.5197 0.5726 0.139 Uiso 1 1 calc R U . . .
H61C H 0.1065 0.5145 0.6487 0.139 Uiso 1 1 calc R U . . .
C62 C 0.082(2) 0.3411(17) 0.6113(9) 0.115(7) Uani 1 1 d . . . . .
H62A H 0.1675 0.3376 0.6071 0.138 Uiso 1 1 calc R U . . .
H62B H 0.0740 0.3751 0.6614 0.138 Uiso 1 1 calc R U . . .
H62C H 0.0331 0.2796 0.5941 0.138 Uiso 1 1 calc R U . . .
C71 C 0.146(3) 0.571(2) 0.1830(17) 0.158(8) Uani 1 1 d . U . . .
H71 H 0.2350 0.5811 0.1806 0.190 Uiso 1 1 calc R U . . .
C72 C 0.111(3) 0.483(2) 0.1967(18) 0.168(9) Uani 1 1 d . U . . .
H72A H 0.1549 0.4917 0.2425 0.201 Uiso 1 1 calc R U . . .
H72B H 0.0231 0.4709 0.1977 0.201 Uiso 1 1 calc R U . . .
H72C H 0.1326 0.4316 0.1583 0.201 Uiso 1 1 calc R U . . .
C73 C 0.117(4) 0.662(3) 0.2441(19) 0.200(13) Uani 1 1 d . U . . .
H73A H 0.1585 0.6717 0.2907 0.240 Uiso 1 1 calc R U . . .
H73B H 0.1450 0.7147 0.2331 0.240 Uiso 1 1 calc R U . . .
H73C H 0.0287 0.6553 0.2451 0.240 Uiso 1 1 calc R U . . .
C74 C 0.134(5) 0.626(3) 0.087(2) 0.207(11) Uani 1 1 d . U . . .
H74 H 0.1747 0.6853 0.1260 0.249 Uiso 1 1 calc R U . . .
C75 C 0.237(5) 0.569(3) 0.040(3) 0.253(16) Uani 1 1 d . U . . .
H75A H 0.2987 0.5620 0.0730 0.304 Uiso 1 1 calc R U . . .
H75B H 0.1951 0.5085 0.0053 0.304 Uiso 1 1 calc R U . . .
H75C H 0.2763 0.6031 0.0149 0.304 Uiso 1 1 calc R U . . .
C76 C 0.044(4) 0.637(3) 0.043(2) 0.229(13) Uani 1 1 d . U . . .
H76A H 0.0792 0.6802 0.0236 0.275 Uiso 1 1 calc R U . . .
H76B H 0.0095 0.5783 0.0030 0.275 Uiso 1 1 calc R U . . .
H76C H -0.0210 0.6602 0.0698 0.275 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -4.7710 6.5667
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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
C8 Ir1 C29 89.3(5) . .
C8 Ir1 N1 81.2(6) . .
C29 Ir1 N1 91.9(5) . .
C8 Ir1 N22 90.9(5) . .
C29 Ir1 N22 80.4(5) . .
N1 Ir1 N22 169.0(4) . .
C8 Ir1 N43 172.7(4) . .
C29 Ir1 N43 97.9(4) . .
N1 Ir1 N43 97.8(4) . .
N22 Ir1 N43 90.9(4) . .
C8 Ir1 N50 96.6(5) . .
C29 Ir1 N50 173.0(4) . .
N1 Ir1 N50 92.8(4) . .
N22 Ir1 N50 95.7(4) . .
N43 Ir1 N50 76.2(4) . .
F2 P1 F6 95.5(10) . .
F2 P1 F4 89.5(7) . .
F6 P1 F4 91.4(7) . .
F2 P1 F1 92.3(8) . .
F6 P1 F1 92.0(8) . .
F4 P1 F1 176.0(8) . .
F2 P1 F3 87.1(8) . .
F6 P1 F3 177.2(9) . .
F4 P1 F3 87.7(6) . .
F1 P1 F3 88.8(6) . .
F2 P1 F5 173.9(8) . .
F6 P1 F5 90.3(9) . .
F4 P1 F5 88.2(6) . .
F1 P1 F5 89.6(8) . .
F3 P1 F5 87.0(7) . .
C71 O71 C74 116(2) . .
C6 N1 C2 117.1(12) . .
C6 N1 Ir1 126.1(9) . .
C2 N1 Ir1 115.5(9) . .
C27 N22 C23 118.7(12) . .
C27 N22 Ir1 123.8(10) . .
C23 N22 Ir1 116.0(8) . .
C44 N43 C48 117.2(10) . .
C44 N43 Ir1 117.8(8) . .
C48 N43 Ir1 124.9(7) . .
C51 N50 C49 118.1(9) . .
C51 N50 Ir1 124.5(7) . .
C49 N50 Ir1 117.1(8) . .
C3 C2 N1 121.1(14) . .
C3 C2 C7 126.5(13) . .
N1 C2 C7 112.4(12) . .
C2 C3 C4 122.1(14) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C5 C4 C3 116.6(14) . .
C5 C4 C13 121.5(14) . .
C3 C4 C13 121.8(14) . .
C6 C5 C4 118.7(14) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
N1 C6 C5 124.2(13) . .
N1 C6 H6 117.9 . .
C5 C6 H6 117.9 . .
C12 C7 C8 119.2(14) . .
C12 C7 C2 126.0(14) . .
C8 C7 C2 114.8(11) . .
C9 C8 C7 119.2(13) . .
C9 C8 Ir1 126.2(12) . .
C7 C8 Ir1 114.6(10) . .
C8 C9 C10 116.5(15) . .
C8 C9 H9 121.7 . .
C10 C9 H9 121.7 . .
C11 C10 F10 118.3(15) . .
C11 C10 C9 124.8(16) . .
F10 C10 C9 116.9(16) . .
C10 C11 C12 117.3(15) . .
C10 C11 H11 121.4 . .
C12 C11 H11 121.4 . .
F12 C12 C7 121.4(16) . .
F12 C12 C11 115.5(14) . .
C7 C12 C11 122.9(17) . .
C18 C13 C14 122.3(16) . .
C18 C13 C4 118.5(14) . .
C14 C13 C4 119.2(14) . .
C13 C14 C15 115.2(18) . .
C13 C14 C19 124.1(19) . .
C15 C14 C19 121(2) . .
C16 C15 C14 122(2) . .
C16 C15 H15 118.8 . .
C14 C15 H15 118.8 . .
C17 C16 C15 119.1(19) . .
C17 C16 C20 124(2) . .
C15 C16 C20 117(2) . .
C16 C17 C18 123.3(17) . .
C16 C17 H17 118.4 . .
C18 C17 H17 118.4 . .
C13 C18 C17 117.6(17) . .
C13 C18 C21 121.0(15) . .
C17 C18 C21 121.4(15) . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C16 C20 H20A 109.5 . .
C16 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C16 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N22 C23 C24 120.3(11) . .
N22 C23 C28 112.6(10) . .
C24 C23 C28 126.9(10) . .
C23 C24 C25 121.6(12) . .
C23 C24 H24 119.2 . .
C25 C24 H24 119.2 . .
C26 C25 C24 116.1(13) . .
C26 C25 C34 121.4(11) . .
C24 C25 C34 122.3(12) . .
C27 C26 C25 119.2(12) . .
C27 C26 H26 120.4 . .
C25 C26 H26 120.4 . .
N22 C27 C26 124.0(12) . .
N22 C27 H27 118.0 . .
C26 C27 H27 118.0 . .
C33 C28 C29 118.8(11) . .
C33 C28 C23 125.5(12) . .
C29 C28 C23 115.6(10) . .
C28 C29 C30 119.1(10) . .
C28 C29 Ir1 114.2(8) . .
C30 C29 Ir1 126.7(10) . .
C31 C30 C29 118.1(12) . .
C31 C30 H30 121.0 . .
C29 C30 H30 121.0 . .
F31 C31 C32 118.7(11) . .
F31 C31 C30 117.6(13) . .
C32 C31 C30 123.6(12) . .
C31 C32 C33 116.7(12) . .
C31 C32 H32 121.6 . .
C33 C32 H32 121.6 . .
C32 C33 F33 115.7(11) . .
C32 C33 C28 123.6(13) . .
F33 C33 C28 120.6(12) . .
C39 C34 C35 120.0(14) . .
C39 C34 C25 119.5(13) . .
C35 C34 C25 120.5(14) . .
C36 C35 C34 120.5(16) . .
C36 C35 C40 120.1(15) . .
C34 C35 C40 119.4(14) . .
C35 C36 C37 122.0(16) . .
C35 C36 H36 119.0 . .
C37 C36 H36 119.0 . .
C36 C37 C38 117.6(16) . .
C36 C37 C41 118.8(18) . .
C38 C37 C41 123.5(19) . .
C37 C38 C39 120.5(17) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C34 C39 C38 119.3(15) . .
C34 C39 C42 122.6(15) . .
C38 C39 C42 118.2(16) . .
C35 C40 H40A 109.5 . .
C35 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C35 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C37 C41 H41A 109.5 . .
C37 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C37 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C39 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N43 C44 C45 122.4(11) . .
N43 C44 C49 114.8(10) . .
C45 C44 C49 122.8(10) . .
C46 C45 C44 120.4(11) . .
C46 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
C45 C46 C47 118.4(11) . .
C45 C46 C55 120.6(11) . .
C47 C46 C55 120.8(12) . .
C46 C47 C48 118.3(12) . .
C46 C47 H47 120.9 . .
C48 C47 H47 120.9 . .
N43 C48 C47 123.3(11) . .
N43 C48 H48 118.4 . .
C47 C48 H48 118.4 . .
N50 C49 C54 121.6(11) . .
N50 C49 C44 113.6(10) . .
C54 C49 C44 124.7(12) . .
N50 C51 C52 122.4(12) . .
N50 C51 H51 118.8 . .
C52 C51 H51 118.8 . .
C51 C52 C53 121.0(14) . .
C51 C52 H52 119.5 . .
C53 C52 H52 119.5 . .
C54 C53 C52 115.3(12) . .
C54 C53 C59 125.3(12) . .
C52 C53 C59 119.5(13) . .
C49 C54 C53 121.5(12) . .
C49 C54 H54 119.2 . .
C53 C54 H54 119.2 . .
C46 C55 C58 109.8(12) . .
C46 C55 C57 111.2(11) . .
C58 C55 C57 109.9(12) . .
C46 C55 C56 108.1(11) . .
C58 C55 C56 107.9(12) . .
C57 C55 C56 109.8(14) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C55 C58 H58A 109.5 . .
C55 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C55 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C60 C59 C53 111.5(12) . .
C60 C59 C62 107.9(16) . .
C53 C59 C62 109.8(14) . .
C60 C59 C61 109.9(16) . .
C53 C59 C61 110.9(13) . .
C62 C59 C61 106.6(16) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C59 C62 H62A 109.5 . .
C59 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C59 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O71 C71 C72 111(3) . .
O71 C71 C73 107(3) . .
C72 C71 C73 114(3) . .
O71 C71 H71 108.2 . .
C72 C71 H71 108.2 . .
C73 C71 H71 108.1 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C76 C74 O71 111(4) . .
C76 C74 C75 112(4) . .
O71 C74 C75 100(3) . .
C76 C74 H74 111.2 . .
O71 C74 H74 111.2 . .
C75 C74 H74 111.2 . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C74 C76 H76A 109.5 . .
C74 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C74 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C8 1.978(14) .
Ir1 C29 2.020(10) .
Ir1 N1 2.032(12) .
Ir1 N22 2.043(12) .
Ir1 N43 2.121(9) .
Ir1 N50 2.128(9) .
P1 F2 1.564(16) .
P1 F6 1.568(12) .
P1 F4 1.583(11) .
P1 F1 1.586(11) .
P1 F3 1.596(11) .
P1 F5 1.608(13) .
F10 C10 1.351(19) .
F12 C12 1.35(2) .
F31 C31 1.337(14) .
F33 C33 1.369(17) .
O71 C71 1.41(3) .
O71 C74 1.48(4) .
N1 C6 1.332(17) .
N1 C2 1.392(17) .
N22 C27 1.325(16) .
N22 C23 1.361(15) .
N43 C44 1.336(14) .
N43 C48 1.358(17) .
N50 C51 1.339(16) .
N50 C49 1.363(16) .
C2 C3 1.34(2) .
C2 C7 1.47(2) .
C3 C4 1.40(2) .
C3 H3 0.9500 .
C4 C5 1.39(2) .
C4 C13 1.53(2) .
C5 C6 1.38(2) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.38(2) .
C7 C8 1.44(2) .
C8 C9 1.418(19) .
C9 C10 1.44(2) .
C9 H9 0.9500 .
C10 C11 1.34(3) .
C11 C12 1.40(2) .
C11 H11 0.9500 .
C13 C18 1.36(2) .
C13 C14 1.40(3) .
C14 C15 1.42(3) .
C14 C19 1.44(3) .
C15 C16 1.37(3) .
C15 H15 0.9500 .
C16 C17 1.30(3) .
C16 C20 1.52(3) .
C17 C18 1.40(2) .
C17 H17 0.9500 .
C18 C21 1.48(3) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C23 C24 1.364(18) .
C23 C28 1.487(16) .
C24 C25 1.415(17) .
C24 H24 0.9500 .
C25 C26 1.40(2) .
C25 C34 1.48(2) .
C26 C27 1.37(2) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C33 1.389(16) .
C28 C29 1.394(19) .
C29 C30 1.414(16) .
C30 C31 1.394(18) .
C30 H30 0.9500 .
C31 C32 1.36(2) .
C32 C33 1.366(18) .
C32 H32 0.9500 .
C34 C39 1.38(2) .
C34 C35 1.40(2) .
C35 C36 1.34(2) .
C35 C40 1.52(2) .
C36 C37 1.40(3) .
C36 H36 0.9500 .
C37 C38 1.40(2) .
C37 C41 1.50(3) .
C38 C39 1.41(2) .
C38 H38 0.9500 .
C39 C42 1.50(2) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C44 C45 1.382(18) .
C44 C49 1.517(17) .
C45 C46 1.378(18) .
C45 H45 0.9500 .
C46 C47 1.380(17) .
C46 C55 1.536(17) .
C47 C48 1.394(18) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C54 1.367(17) .
C51 C52 1.355(18) .
C51 H51 0.9500 .
C52 C53 1.42(2) .
C52 H52 0.9500 .
C53 C54 1.386(19) .
C53 C59 1.496(17) .
C54 H54 0.9500 .
C55 C58 1.540(19) .
C55 C57 1.54(2) .
C55 C56 1.58(2) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.48(2) .
C59 C62 1.52(3) .
C59 C61 1.52(2) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C71 C72 1.56(4) .
C71 C73 1.63(5) .
C71 H71 1.0000 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 C76 1.39(5) .
C74 C75 1.72(6) .
C74 H74 1.0000 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
loop_
_geom_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
C6 N1 C2 C3 -2.0(18) . . . .
Ir1 N1 C2 C3 165.6(11) . . . .
C6 N1 C2 C7 178.7(11) . . . .
Ir1 N1 C2 C7 -13.6(13) . . . .
N1 C2 C3 C4 -2(2) . . . .
C7 C2 C3 C4 177.1(13) . . . .
C2 C3 C4 C5 6(2) . . . .
C2 C3 C4 C13 -171.9(14) . . . .
C3 C4 C5 C6 -5(2) . . . .
C13 C4 C5 C6 172.6(13) . . . .
C2 N1 C6 C5 2.5(19) . . . .
Ir1 N1 C6 C5 -163.6(11) . . . .
C4 C5 C6 N1 1(2) . . . .
C3 C2 C7 C12 9(2) . . . .
N1 C2 C7 C12 -171.8(13) . . . .
C3 C2 C7 C8 -171.1(14) . . . .
N1 C2 C7 C8 8.2(16) . . . .
C12 C7 C8 C9 1.9(19) . . . .
C2 C7 C8 C9 -178.1(11) . . . .
C12 C7 C8 Ir1 -178.9(11) . . . .
C2 C7 C8 Ir1 1.1(15) . . . .
C7 C8 C9 C10 -2.4(18) . . . .
Ir1 C8 C9 C10 178.5(10) . . . .
C8 C9 C10 C11 2(2) . . . .
C8 C9 C10 F10 -178.1(12) . . . .
F10 C10 C11 C12 179.2(14) . . . .
C9 C10 C11 C12 -1(3) . . . .
C8 C7 C12 F12 -176.5(14) . . . .
C2 C7 C12 F12 3(2) . . . .
C8 C7 C12 C11 -1(2) . . . .
C2 C7 C12 C11 179.3(14) . . . .
C10 C11 C12 F12 176.3(16) . . . .
C10 C11 C12 C7 0(2) . . . .
C5 C4 C13 C18 -93.3(19) . . . .
C3 C4 C13 C18 84.0(19) . . . .
C5 C4 C13 C14 85(2) . . . .
C3 C4 C13 C14 -98(2) . . . .
C18 C13 C14 C15 1(3) . . . .
C4 C13 C14 C15 -177.7(19) . . . .
C18 C13 C14 C19 -177(3) . . . .
C4 C13 C14 C19 4(4) . . . .
C13 C14 C15 C16 -1(4) . . . .
C19 C14 C15 C16 177(3) . . . .
C14 C15 C16 C17 2(4) . . . .
C14 C15 C16 C20 177(2) . . . .
C15 C16 C17 C18 -3(3) . . . .
C20 C16 C17 C18 -178(2) . . . .
C14 C13 C18 C17 -2(3) . . . .
C4 C13 C18 C17 176.5(14) . . . .
C14 C13 C18 C21 179.7(18) . . . .
C4 C13 C18 C21 -2(2) . . . .
C16 C17 C18 C13 3(3) . . . .
C16 C17 C18 C21 -178.1(19) . . . .
C27 N22 C23 C24 -4.7(18) . . . .
Ir1 N22 C23 C24 162.0(10) . . . .
C27 N22 C23 C28 -179.3(11) . . . .
Ir1 N22 C23 C28 -12.5(13) . . . .
N22 C23 C24 C25 1(2) . . . .
C28 C23 C24 C25 174.7(12) . . . .
C23 C24 C25 C26 3(2) . . . .
C23 C24 C25 C34 -171.9(14) . . . .
C24 C25 C26 C27 -3(2) . . . .
C34 C25 C26 C27 172.0(14) . . . .
C23 N22 C27 C26 5(2) . . . .
Ir1 N22 C27 C26 -160.8(12) . . . .
C25 C26 C27 N22 -1(2) . . . .
N22 C23 C28 C33 -172.8(12) . . . .
C24 C23 C28 C33 13(2) . . . .
N22 C23 C28 C29 10.4(15) . . . .
C24 C23 C28 C29 -163.7(13) . . . .
C33 C28 C29 C30 0.1(17) . . . .
C23 C28 C29 C30 177.1(10) . . . .
C33 C28 C29 Ir1 179.5(9) . . . .
C23 C28 C29 Ir1 -3.5(13) . . . .
C28 C29 C30 C31 0.5(17) . . . .
Ir1 C29 C30 C31 -178.9(9) . . . .
C29 C30 C31 F31 -179.6(11) . . . .
C29 C30 C31 C32 1.1(19) . . . .
F31 C31 C32 C33 177.6(11) . . . .
C30 C31 C32 C33 -3(2) . . . .
C31 C32 C33 F33 179.5(11) . . . .
C31 C32 C33 C28 4(2) . . . .
C29 C28 C33 C32 -2(2) . . . .
C23 C28 C33 C32 -179.0(12) . . . .
C29 C28 C33 F33 -177.9(11) . . . .
C23 C28 C33 F33 5(2) . . . .
C26 C25 C34 C39 88.6(19) . . . .
C24 C25 C34 C39 -97.1(17) . . . .
C26 C25 C34 C35 -94.2(17) . . . .
C24 C25 C34 C35 80.1(19) . . . .
C39 C34 C35 C36 -2(2) . . . .
C25 C34 C35 C36 -179.2(14) . . . .
C39 C34 C35 C40 -178.5(15) . . . .
C25 C34 C35 C40 4(2) . . . .
C34 C35 C36 C37 4(2) . . . .
C40 C35 C36 C37 -179.2(15) . . . .
C35 C36 C37 C38 -5(2) . . . .
C35 C36 C37 C41 179.9(17) . . . .
C36 C37 C38 C39 4(2) . . . .
C41 C37 C38 C39 178.5(18) . . . .
C35 C34 C39 C38 1(2) . . . .
C25 C34 C39 C38 178.0(14) . . . .
C35 C34 C39 C42 179.1(15) . . . .
C25 C34 C39 C42 -4(2) . . . .
C37 C38 C39 C34 -2(3) . . . .
C37 C38 C39 C42 179.8(16) . . . .
C48 N43 C44 C45 2.2(18) . . . .
Ir1 N43 C44 C45 -174.1(10) . . . .
C48 N43 C44 C49 -179.5(11) . . . .
Ir1 N43 C44 C49 4.2(14) . . . .
N43 C44 C45 C46 -3(2) . . . .
C49 C44 C45 C46 179.3(12) . . . .
C44 C45 C46 C47 3(2) . . . .
C44 C45 C46 C55 178.6(12) . . . .
C45 C46 C47 C48 -2(2) . . . .
C55 C46 C47 C48 -178.3(12) . . . .
C44 N43 C48 C47 -2.1(18) . . . .
Ir1 N43 C48 C47 173.9(10) . . . .
C46 C47 C48 N43 2(2) . . . .
C51 N50 C49 C54 0(2) . . . .
Ir1 N50 C49 C54 174.8(10) . . . .
C51 N50 C49 C44 179.9(12) . . . .
Ir1 N50 C49 C44 -5.6(14) . . . .
N43 C44 C49 N50 0.9(16) . . . .
C45 C44 C49 N50 179.2(12) . . . .
N43 C44 C49 C54 -179.5(12) . . . .
C45 C44 C49 C54 -1(2) . . . .
C49 N50 C51 C52 1(2) . . . .
Ir1 N50 C51 C52 -173.1(11) . . . .
N50 C51 C52 C53 -2(2) . . . .
C51 C52 C53 C54 1(2) . . . .
C51 C52 C53 C59 -179.3(14) . . . .
N50 C49 C54 C53 -1(2) . . . .
C44 C49 C54 C53 179.6(13) . . . .
C52 C53 C54 C49 0(2) . . . .
C59 C53 C54 C49 -179.3(14) . . . .
C45 C46 C55 C58 51.6(17) . . . .
C47 C46 C55 C58 -132.6(14) . . . .
C45 C46 C55 C57 173.5(14) . . . .
C47 C46 C55 C57 -10.7(19) . . . .
C45 C46 C55 C56 -65.9(17) . . . .
C47 C46 C55 C56 109.9(15) . . . .
C54 C53 C59 C60 130.4(18) . . . .
C52 C53 C59 C60 -49(2) . . . .
C54 C53 C59 C62 -110.0(19) . . . .
C52 C53 C59 C62 70.5(18) . . . .
C54 C53 C59 C61 8(2) . . . .
C52 C53 C59 C61 -171.9(16) . . . .
C74 O71 C71 C72 -162(3) . . . .
C74 O71 C71 C73 72(4) . . . .
C71 O71 C74 C76 -154(4) . . . .
C71 O71 C74 C75 88(4) . . . .
