#------------------------------------------------------------------------------
#$Date: 2020-04-06 01:17:37 +0300 (Mon, 06 Apr 2020) $
#$Revision: 250394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/33/2243351.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243351
loop_
_publ_author_name
'M'hamedi, Ahmed'
'Batsanov, Andrei S.'
_publ_section_title
;
 Phosphorescent mono- and diiridium(III) complexes cyclometalated by
 fluorenyl- or phenyl-pyridino ligands with bulky substituents, as
 prospective OLED dopants
;
_journal_coeditor_code           HB7885
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              392
_journal_page_last               399
_journal_paper_doi               10.1107/S2056989020001784
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Ir2 (C20 H19 N)4 (C18 H6 F12 N2 O2)], 2.3C6 H5 Cl, 0.4C5 H12'
_chemical_formula_moiety
'C98 H78 F12 Ir2 N6 O2, 2.3(C6 H5 Cl), 0.4(C5 H12)'
_chemical_formula_sum            'C113.8 H94.3 Cl2.3 F12 Ir2 N6 O2'
_chemical_formula_weight         2271.78
_chemical_name_systematic
'{μ-N,N'-Bis[3,5-bis(trifluoromethyl)phenyl]oxamidato}bis(bis{2-[4-(2,4,6-trimethylphenyl)pyridin-2-yl]phenyl-κ²C¹,N'}iridium)--chlorobenzene--pentane (1/2.3/0.4)'
_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   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                110.386(2)
_cell_angle_beta                 106.524(2)
_cell_angle_gamma                96.303(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8734(5)
_cell_length_b                   14.2267(6)
_cell_length_c                   16.6076(7)
_cell_measurement_reflns_used    9713
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      2.37
_cell_volume                     2452.00(19)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
ShelXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54411
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.093
_diffrn_reflns_theta_min         2.123
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.852
_exptl_absorpt_correction_T_max  0.9127
_exptl_absorpt_correction_T_min  0.7695
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.959
_refine_diff_density_min         -1.006
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         14405
_refine_ls_number_restraints     593
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0372P)²+2.3279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                12696
_reflns_number_total             14405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb7885sup1.cif
_cod_data_source_block           IV
_cod_original_cell_volume        2452.00(18)
_cod_database_code               2243351
_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   0.719
_shelx_estimated_absorpt_t_max   0.875
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.44213(16) 0.40519(14) 0.53296(12) 0.0202(4) Uani d 1 . .
N N1 0.37318(18) 0.43068(16) 0.39899(14) 0.0168(4) Uani d 1 . .
N N2 0.5291(2) 0.54309(18) 0.74258(15) 0.0199(4) Uani d 1 . .
N N3 0.6642(2) 0.35031(17) 0.56890(15) 0.0200(4) Uani d 1 . .
C C1 0.4488(2) 0.45259(18) 0.48149(16) 0.0164(4) Uani d 1 . .
C C2 0.7416(2) 0.5027(2) 0.77180(17) 0.0195(5) Uani d 1 . .
C C3 0.8524(2) 0.4756(2) 0.7863(2) 0.0256(6) Uani d 1 . .
H H3 0.865589 0.424637 0.737133 0.031 Uiso calc 1 . .
C C4 0.9441(3) 0.5214(3) 0.8713(2) 0.0315(6) Uani d 1 . .
H H4 1.019180 0.501879 0.879077 0.038 Uiso calc 1 . .
C C5 0.9276(3) 0.5951(3) 0.9445(2) 0.0354(7) Uani d 1 . .
H H5 0.991573 0.627520 1.001858 0.042 Uiso calc 1 . .
C C6 0.8165(3) 0.6212(2) 0.9335(2) 0.0302(6) Uani d 1 . .
H H6 0.803662 0.670946 0.983629 0.036 Uiso calc 1 . .
C C7 0.7238(2) 0.5744(2) 0.84862(18) 0.0219(5) Uani d 1 . .
C C8 0.6009(2) 0.5903(2) 0.83196(18) 0.0210(5) Uani d 1 . .
C C9 0.5518(3) 0.6384(2) 0.89820(19) 0.0248(5) Uani d 1 . .
H H9 0.602846 0.672393 0.960529 0.030 Uiso calc 1 . .
C C10 0.4295(3) 0.6375(2) 0.87446(19) 0.0242(5) Uani d 1 . .
C C11 0.3605(3) 0.5938(2) 0.7816(2) 0.0287(6) Uani d 1 . .
H H11 0.277713 0.595695 0.762022 0.034 Uiso calc 1 . .
C C12 0.4124(3) 0.5480(2) 0.71836(19) 0.0264(6) Uani d 1 . .
H H12 0.364084 0.518702 0.655240 0.032 Uiso calc 1 . .
C C13 0.5551(2) 0.3276(2) 0.67928(18) 0.0202(5) Uani d 1 . .
C C14 0.5066(3) 0.3197(2) 0.74506(19) 0.0254(5) Uani d 1 . .
H H14 0.496839 0.379959 0.788143 0.030 Uiso calc 1 . .
C C15 0.4726(3) 0.2245(2) 0.7479(2) 0.0303(6) Uani d 1 . .
H H15 0.439964 0.220699 0.793019 0.036 Uiso calc 1 . .
C C16 0.4855(3) 0.1355(2) 0.6862(2) 0.0343(7) Uani d 1 . .
H H16 0.460195 0.070799 0.688127 0.041 Uiso calc 1 . .
C C17 0.5353(3) 0.1407(2) 0.6217(2) 0.0306(6) Uani d 1 . .
H H17 0.545247 0.079808 0.579427 0.037 Uiso calc 1 . .
C C18 0.5709(2) 0.2363(2) 0.61902(18) 0.0228(5) Uani d 1 . .
C C19 0.6296(2) 0.2496(2) 0.55617(18) 0.0220(5) Uani d 1 . .
C C20 0.6518(3) 0.1718(2) 0.48812(19) 0.0264(6) Uani d 1 . .
H H20 0.627753 0.102136 0.479835 0.032 Uiso calc 1 . .
C C21 0.7082(3) 0.1937(2) 0.43204(19) 0.0258(5) Uani d 1 . .
C C22 0.7454(3) 0.2967(2) 0.4480(2) 0.0266(6) Uani d 1 . .
H H22 0.786309 0.315052 0.412247 0.032 Uiso calc 1 . .
C C23 0.7224(2) 0.3720(2) 0.51617(19) 0.0234(5) Uani d 1 . .
H H23 0.748595 0.442040 0.526522 0.028 Uiso calc 1 . .
C C24 0.2774(2) 0.3402(2) 0.36003(17) 0.0190(5) Uani d 1 . .
C C25 0.2970(3) 0.2468(2) 0.3648(2) 0.0259(6) Uani d 1 . .
H H25 0.376434 0.241224 0.392612 0.031 Uiso calc 1 . .
C C26 0.2006(3) 0.1623(2) 0.3288(2) 0.0318(6) Uani d 1 . .
C C27 0.0840(3) 0.1684(2) 0.2881(2) 0.0334(7) Uani d 1 . .
H H27 0.018131 0.110643 0.264945 0.040 Uiso calc 1 . .
C C28 0.0652(3) 0.2602(2) 0.2817(2) 0.0289(6) Uani d 1 . .
C C29 0.1609(2) 0.3458(2) 0.31702(18) 0.0225(5) Uani d 1 . .
H H29 0.146642 0.408140 0.311688 0.027 Uiso calc 1 . .
C C31 -0.0597(3) 0.2692(3) 0.2380(2) 0.0409(8) Uani d 1 . .
C C32 0.3731(2) 0.6731(2) 0.94620(19) 0.0254(5) Uani d 1 . .
C C33 0.3216(3) 0.6002(2) 0.9721(2) 0.0287(6) Uani d 1 . .
C C34 0.2694(3) 0.6321(3) 1.0394(2) 0.0323(6) Uani d 1 . .
H H34 0.235092 0.582728 1.057505 0.039 Uiso calc 1 . .
C C35 0.2665(3) 0.7346(3) 1.0806(2) 0.0329(7) Uani d 1 . .
C C36 0.3169(3) 0.8052(3) 1.0535(2) 0.0374(7) Uani d 1 . .
H H36 0.315310 0.875588 1.081340 0.045 Uiso calc 1 . .
C C37 0.3703(3) 0.7760(2) 0.9860(2) 0.0330(6) Uani d 1 . .
C C38 0.3230(4) 0.4870(3) 0.9286(3) 0.0453(9) Uani d 1 . .
H H38A 0.278057 0.459579 0.862655 0.086(10) Uiso d 1 . .
H H38B 0.285261 0.448142 0.956388 0.086(10) Uiso d 1 . .
H H38C 0.406693 0.480281 0.938809 0.086(10) Uiso d 1 . .
C C39 0.2095(3) 0.7662(3) 1.1531(2) 0.0450(9) Uani d 1 . .
H H39A 0.270928 0.813855 1.211392 0.097(11) Uiso d 1 . .
H H39B 0.175236 0.704936 1.160351 0.097(11) Uiso d 1 . .
H H39C 0.145249 0.800287 1.135032 0.097(11) Uiso d 1 . .
C C40 0.4177(4) 0.8541(3) 0.9548(3) 0.0466(9) Uani d 1 . .
H H40A 0.502842 0.855475 0.961969 0.077(9) Uiso d 1 . .
H H40B 0.410483 0.922340 0.991740 0.077(9) Uiso d 1 . .
H H40C 0.370914 0.835528 0.890202 0.077(9) Uiso d 1 . .
C C41 0.7266(3) 0.1100(2) 0.3561(2) 0.0306(6) Uani d 1 . .
C C42 0.6447(4) 0.0778(3) 0.2669(2) 0.0397(8) Uani d 1 . .
C C43 0.6617(4) -0.0006(3) 0.1963(3) 0.0513(10) Uani d 1 . .
H H43 0.605787 -0.023665 0.135712 0.062 Uiso calc 1 . .
C C44 0.7583(5) -0.0455(3) 0.2126(3) 0.0544(11) Uani d 1 . .
C C45 0.8376(4) -0.0127(3) 0.3002(3) 0.0504(9) Uani d 1 . .
H H45 0.904509 -0.043287 0.311232 0.060 Uiso calc 1 . .
C C46 0.8233(3) 0.0649(3) 0.3743(3) 0.0397(8) Uani d 1 . .
C C47 0.5372(4) 0.1248(4) 0.2468(3) 0.0555(10) Uani d 1 . .
H H47A 0.491260 0.120515 0.286420 0.086(10) Uiso calc 1 . .
H H47B 0.485398 0.087211 0.182531 0.086(10) Uiso calc 1 . .
H H47C 0.565461 0.197287 0.258418 0.086(10) Uiso calc 1 . .
C C48 0.7757(6) -0.1311(4) 0.1348(4) 0.0853(19) Uani d 1 . .
H H48A 0.711099 -0.144750 0.077264 0.102 Uiso calc 0.49(6) . .
H H48B 0.854058 -0.110100 0.129994 0.102 Uiso calc 0.49(6) . .
H H48C 0.773044 -0.193831 0.146991 0.102 Uiso calc 0.49(6) . .
H H48D 0.847702 -0.154371 0.158902 0.102 Uiso calc 0.51(6) . .
H H48E 0.704742 -0.189020 0.106172 0.102 Uiso calc 0.51(6) . .
H H48F 0.785757 -0.105290 0.089175 0.102 Uiso calc 0.51(6) . .
C C49 0.9111(4) 0.0981(3) 0.4691(3) 0.0586(11) Uani d 1 . .
H H49A 0.939459 0.173347 0.496631 0.088(10) Uiso calc 1 . .
H H49B 0.980080 0.066492 0.466851 0.088(10) Uiso calc 1 . .
H H49C 0.871471 0.076294 0.506083 0.088(10) Uiso calc 1 . .
Ir Ir1 0.60082(2) 0.45280(2) 0.65562(2) 0.01591(4) Uani d 0.9817(6) A 1
F F1A 0.3215(4) 0.0447(4) 0.3300(6) 0.110(3) Uani d 0.774(5) B 1
F F2A 0.2218(10) 0.0665(4) 0.4187(4) 0.133(3) Uani d 0.774(5) B 1
F F3A 0.1348(3) -0.0165(2) 0.2794(4) 0.0836(15) Uani d 0.774(5) B 1
F F4A -0.0993(8) 0.3252(12) 0.3001(5) 0.132(6) Uani d 0.586(15) C 1
F F5A -0.0690(5) 0.3071(8) 0.1789(5) 0.071(3) Uani d 0.586(15) C 1
F F6A -0.1381(6) 0.1809(6) 0.1988(9) 0.124(5) Uani d 0.586(15) C 1
C C30A 0.2207(5) 0.0654(5) 0.3405(4) 0.0432(10) Uiso d 0.774(5) B 1
F F1B 0.1533(17) 0.0148(18) 0.350(3) 0.110(3) Uani d 0.226(5) B 2
F F2B 0.275(3) 0.0131(14) 0.2641(13) 0.133(3) Uani d 0.226(5) B 2
F F3B 0.3179(15) 0.0763(9) 0.4024(15) 0.0836(15) Uani d 0.226(5) B 2
F F4B -0.1086(10) 0.2027(15) 0.1528(5) 0.141(9) Uani d 0.414(15) C 2
F F5B -0.1364(7) 0.2479(9) 0.2736(8) 0.065(3) Uani d 0.414(15) C 2
F F6B -0.0671(7) 0.3626(8) 0.2420(15) 0.106(7) Uani d 0.414(15) C 2
C C30B 0.2306(15) 0.0613(16) 0.3244(12) 0.0432(10) Uiso d 0.226(5) B 2
C C50 0.0992(4) 0.3843(4) 0.5805(3) 0.0616(11) Uani d 1 . .
H H50 0.072881 0.428370 0.550858 0.074 Uiso calc 1 D 2
C C51 0.0560(4) 0.3792(4) 0.6477(4) 0.0669(13) Uani d 1 . .
H H51 0.001526 0.419267 0.665464 0.080 Uiso calc 1 . .
C C52 0.0945(4) 0.3146(5) 0.6878(4) 0.0747(15) Uani d 1 . .
H H52 0.063664 0.306635 0.732506 0.090 Uiso calc 1 E -1
C C53 0.1778(4) 0.2602(4) 0.6645(4) 0.0711(13) Uani d 1 . .
H H53 0.206506 0.217124 0.694538 0.085 Uiso calc 1 . .
C C54 0.2183(4) 0.2691(4) 0.5981(3) 0.0677(13) Uani d 1 . .
H H54 0.276172 0.232433 0.581874 0.081 Uiso calc 1 . .
C C55 0.1770(4) 0.3294(4) 0.5552(3) 0.0642(12) Uani d 1 . .
H H55 0.202888 0.333102 0.507062 0.077 Uiso calc 1 . .
Cl Cl2 0.0335(3) 0.2747(2) 0.7559(2) 0.0821(8) Uani d 0.5 F 2
Cl Cl1 0.0600(3) 0.4641(2) 0.5229(2) 0.0797(8) Uani d 0.5 G -1
Cl Cl3 0.2563(8) 0.0961(7) 0.0951(6) 0.066(2) Uani d 0.15 H 1
C C56 0.1129(12) 0.0482(11) 0.0450(12) 0.055(4) Uiso d 0.3 H 1
C C57 0.0353(15) 0.1095(13) 0.0364(13) 0.066(5) Uiso d 0.3 H 1
H H57 0.059102 0.182588 0.060265 0.079 Uiso d 0.3 H 1
C C58 0.0752(13) -0.0569(11) 0.0089(10) 0.058(4) Uiso d 0.3 H 1
H H58 0.136555 -0.093519 0.018609 0.069 Uiso d 0.3 H 1
C C59 0.2059(15) 0.1337(12) 0.0963(8) 0.074(3) Uani d 0.4 I 2
C C60 0.0793(19) 0.1029(15) 0.0474(17) 0.060(6) Uiso d 0.2 I 2
C C61 0.000000 0.000000 0.000000 0.074(3) Uani d 0.4 I 2
C C62 -0.1331(15) -0.025(2) -0.0543(16) 0.051(6) Uiso d 0.2 I 2
Ir Ir2 0.5679(7) 0.4090(8) 0.6317(5) 0.01591(4) Uani d 0.0183(6) A 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0240
0.00 0.00 1.00 0.0140
0.00 -1.00 0.00 0.0360
0.00 1.00 0.00 0.0410
-1.00 0.00 1.00 0.0380
1.00 0.00 -1.00 0.0500
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 Ir1 . . 114.42(15) ?
C1 N1 C24 . . 116.9(2) ?
C1 N1 Ir1 . 2_666 114.86(16) ?
C24 N1 Ir1 . 2_666 127.88(16) ?
C8 N2 Ir1 . . 116.55(17) ?
C12 N2 C8 . . 119.4(2) ?
C12 N2 Ir1 . . 123.55(19) ?
C19 N3 Ir1 . . 115.17(17) ?
C23 N3 C19 . . 118.8(2) ?
C23 N3 Ir1 . . 125.44(18) ?
O1 C1 N1 . . 126.8(2) ?
O1 C1 C1 . 2_666 118.3(3) ?
N1 C1 C1 . 2_666 114.9(3) ?
C3 C2 C7 . . 117.1(2) ?
C3 C2 Ir1 . . 128.4(2) ?
C7 C2 Ir1 . . 114.49(18) ?
C2 C3 H3 . . 119.3 ?
C4 C3 C2 . . 121.4(3) ?
C4 C3 H3 . . 119.3 ?
C3 C4 H4 . . 119.6 ?
C5 C4 C3 . . 120.9(3) ?
C5 C4 H4 . . 119.6 ?
C4 C5 H5 . . 120.3 ?
C4 C5 C6 . . 119.3(3) ?
C6 C5 H5 . . 120.3 ?
C5 C6 H6 . . 120.1 ?
C5 C6 C7 . . 119.9(3) ?
C7 C6 H6 . . 120.1 ?
C2 C7 C8 . . 114.7(2) ?
C6 C7 C2 . . 121.3(2) ?
C6 C7 C8 . . 124.0(2) ?
N2 C8 C7 . . 113.3(2) ?
N2 C8 C9 . . 119.8(2) ?
C9 C8 C7 . . 126.5(2) ?
C8 C9 H9 . . 119.5 ?
C10 C9 C8 . . 121.1(3) ?
C10 C9 H9 . . 119.5 ?
C9 C10 C11 . . 117.2(2) ?
C9 C10 C32 . . 120.9(2) ?
C11 C10 C32 . . 121.6(3) ?
C10 C11 H11 . . 120.1 ?
C12 C11 C10 . . 119.9(3) ?
C12 C11 H11 . . 120.1 ?
N2 C12 C11 . . 122.4(3) ?
N2 C12 H12 . . 118.8 ?
C11 C12 H12 . . 118.8 ?
C14 C13 C18 . . 117.2(2) ?
C14 C13 Ir1 . . 128.5(2) ?
C18 C13 Ir1 . . 114.28(18) ?
C13 C14 H14 . . 119.6 ?
C15 C14 C13 . . 120.7(3) ?
C15 C14 H14 . . 119.6 ?
C14 C15 H15 . . 119.5 ?
C16 C15 C14 . . 121.0(3) ?
C16 C15 H15 . . 119.5 ?
C15 C16 H16 . . 120.1 ?
C15 C16 C17 . . 119.8(3) ?
C17 C16 H16 . . 120.1 ?
C16 C17 H17 . . 120.3 ?
C16 C17 C18 . . 119.5(3) ?
C18 C17 H17 . . 120.3 ?
C13 C18 C19 . . 115.2(2) ?
C17 C18 C13 . . 121.7(3) ?
C17 C18 C19 . . 123.1(3) ?
N3 C19 C18 . . 113.7(2) ?
N3 C19 C20 . . 119.8(2) ?
C20 C19 C18 . . 126.5(3) ?
C19 C20 H20 . . 119.3 ?
C21 C20 C19 . . 121.4(3) ?
C21 C20 H20 . . 119.3 ?
C20 C21 C22 . . 117.6(3) ?
C20 C21 C41 . . 121.4(3) ?
C22 C21 C41 . . 121.0(2) ?
C21 C22 H22 . . 120.2 ?
C23 C22 C21 . . 119.5(3) ?
C23 C22 H22 . . 120.2 ?
N3 C23 C22 . . 122.8(3) ?
N3 C23 H23 . . 118.6 ?
C22 C23 H23 . . 118.6 ?
C25 C24 N1 . . 122.2(2) ?
C29 C24 N1 . . 118.8(2) ?
C29 C24 C25 . . 119.0(2) ?
C24 C25 H25 . . 120.0 ?
C26 C25 C24 . . 120.0(3) ?
C26 C25 H25 . . 120.0 ?
C25 C26 C30A . . 119.6(3) ?
C25 C26 C30B . . 116.7(7) ?
C27 C26 C25 . . 121.2(3) ?
C27 C26 C30A . . 119.0(3) ?
C27 C26 C30B . . 121.6(7) ?
C26 C27 H27 . . 120.6 ?
C28 C27 C26 . . 118.8(3) ?
C28 C27 H27 . . 120.6 ?
C27 C28 C29 . . 120.9(3) ?
C27 C28 C31 . . 120.0(3) ?
C29 C28 C31 . . 119.0(3) ?
C24 C29 C28 . . 120.1(3) ?
C24 C29 H29 . . 119.9 ?
C28 C29 H29 . . 119.9 ?
F4A C31 C28 . . 110.4(4) ?
F5A C31 C28 . . 114.4(4) ?
F5A C31 F4A . . 108.2(6) ?
F5A C31 F6A . . 107.1(6) ?
F6A C31 C28 . . 112.5(4) ?
F6A C31 F4A . . 103.6(7) ?
F4B C31 C28 . . 111.8(5) ?
F4B C31 F6B . . 109.3(10) ?
F5B C31 C28 . . 114.8(5) ?
F5B C31 F4B . . 102.3(8) ?
F5B C31 F6B . . 103.3(8) ?
F6B C31 C28 . . 114.3(4) ?
C33 C32 C10 . . 118.5(3) ?
C37 C32 C10 . . 121.2(3) ?
C37 C32 C33 . . 120.3(3) ?
C32 C33 C38 . . 121.0(3) ?
C34 C33 C32 . . 119.4(3) ?
C34 C33 C38 . . 119.6(3) ?
C33 C34 H34 . . 119.4 ?
C35 C34 C33 . . 121.2(3) ?
C35 C34 H34 . . 119.4 ?
C34 C35 C39 . . 119.8(3) ?
C36 C35 C34 . . 118.6(3) ?
C36 C35 C39 . . 121.7(3) ?
C35 C36 H36 . . 119.1 ?
C35 C36 C37 . . 121.8(3) ?
C37 C36 H36 . . 119.1 ?
C32 C37 C36 . . 118.7(3) ?
C32 C37 C40 . . 121.1(3) ?
C36 C37 C40 . . 120.1(3) ?
C33 C38 H38A . . 109.5 ?
C33 C38 H38B . . 109.4 ?
C33 C38 H38C . . 109.5 ?
H38A C38 H38B . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.4 ?
C35 C39 H39A . . 109.5 ?
C35 C39 H39B . . 109.5 ?
C35 C39 H39C . . 109.6 ?
H39A C39 H39B . . 109.4 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.4 ?
C37 C40 H40A . . 109.5 ?
C37 C40 H40B . . 109.4 ?
C37 C40 H40C . . 109.5 ?
H40A C40 H40B . . 109.5 ?
H40A C40 H40C . . 109.4 ?
H40B C40 H40C . . 109.5 ?
C42 C41 C21 . . 119.0(3) ?
C46 C41 C21 . . 120.1(3) ?
C46 C41 C42 . . 120.8(3) ?
C41 C42 C47 . . 121.2(3) ?
C43 C42 C41 . . 118.9(4) ?
C43 C42 C47 . . 119.8(4) ?
C42 C43 H43 . . 119.4 ?
C44 C43 C42 . . 121.1(4) ?
C44 C43 H43 . . 119.4 ?
C43 C44 C48 . . 120.6(5) ?
C45 C44 C43 . . 119.1(3) ?
C45 C44 C48 . . 120.3(5) ?
C44 C45 H45 . . 119.0 ?
C44 C45 C46 . . 122.0(4) ?
C46 C45 H45 . . 119.0 ?
C41 C46 C45 . . 117.9(4) ?
C41 C46 C49 . . 121.5(3) ?
C45 C46 C49 . . 120.6(4) ?
C42 C47 H47A . . 109.5 ?
C42 C47 H47B . . 109.5 ?
C42 C47 H47C . . 109.5 ?
H47A C47 H47B . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C44 C48 H48A . . 109.5 ?
C44 C48 H48B . . 109.5 ?
C44 C48 H48C . . 109.5 ?
H48A C48 H48B . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
H48D C48 H48E . . 109.5 ?
H48D C48 H48F . . 109.5 ?
H48E C48 H48F . . 109.5 ?
C46 C49 H49A . . 109.5 ?
C46 C49 H49B . . 109.5 ?
C46 C49 H49C . . 109.5 ?
H49A C49 H49B . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
O1 Ir1 N1 . 2_666 75.81(7) y
N2 Ir1 O1 . . 96.15(8) y
N2 Ir1 N1 . 2_666 91.38(8) y
N2 Ir1 N3 . . 174.60(9) y
N3 Ir1 O1 . . 82.90(8) y
N3 Ir1 N1 . 2_666 93.54(8) y
C2 Ir1 O1 . . 176.58(9) y
C2 Ir1 N1 . 2_666 103.47(9) y
C2 Ir1 N2 . . 80.51(10) y
C2 Ir1 N3 . . 100.49(10) y
C2 Ir1 C13 . . 87.62(10) y
C13 Ir1 O1 . . 93.36(9) y
C13 Ir1 N1 . 2_666 168.24(9) y
C13 Ir1 N2 . . 94.38(10) y
C13 Ir1 N3 . . 80.38(10) y
F1A C30A C26 . . 111.9(4) ?
F1A C30A F3A . . 105.4(5) ?
F2A C30A C26 . . 113.6(5) ?
F2A C30A F1A . . 108.2(6) ?
F2A C30A F3A . . 104.7(6) ?
F3A C30A C26 . . 112.6(4) ?
F1B C30B C26 . . 107.8(13) ?
F1B C30B F3B . . 88.7(15) ?
F2B C30B C26 . . 119.4(14) ?
F2B C30B F1B . . 124(2) ?
F2B C30B F3B . . 101.8(18) ?
F3B C30B C26 . . 109.4(14) ?
C51 C50 H50 . . 118.8 ?
C51 C50 Cl1 . . 123.1(4) ?
C55 C50 H50 . . 118.8 ?
C55 C50 C51 . . 122.3(5) ?
C55 C50 Cl1 . . 114.6(4) ?
C50 C51 H51 . . 121.4 ?
C52 C51 C50 . . 117.2(5) ?
C52 C51 H51 . . 121.4 ?
C51 C52 H52 . . 119.5 ?
C51 C52 C53 . . 121.0(5) ?
C51 C52 Cl2 . . 126.3(4) ?
C53 C52 H52 . . 119.5 ?
C53 C52 Cl2 . . 111.9(4) ?
C52 C53 H53 . . 120.4 ?
C54 C53 C52 . . 119.2(5) ?
C54 C53 H53 . . 120.4 ?
C53 C54 H54 . . 119.8 ?
C55 C54 C53 . . 120.4(5) ?
C55 C54 H54 . . 119.8 ?
C50 C55 C54 . . 119.9(5) ?
C50 C55 H55 . . 120.1 ?
C54 C55 H55 . . 120.1 ?
C57 C56 Cl3 . . 120.9(13) ?
C57 C56 C58 . . 122.1(13) ?
C58 C56 Cl3 . . 116.9(13) ?
C56 C57 H57 . . 123.9 ?
C58 C57 C56 2 . 112.0(15) ?
C58 C57 H57 2 . 124.1 ?
C56 C58 H58 . . 115.9 ?
C57 C58 C56 2 . 125.9(15) ?
C57 C58 H58 2 . 118.2 ?
C60 C59 C62 . 2 55.4(14) ?
C59 C60 C61 . . 129.6(19) ?
C62 C60 C59 2 . 64.9(15) ?
C62 C60 C61 2 . 64.8(12) ?
C60 C61 C60 2 . 180.0 ?
C60 C61 C62 2 2 125.5(14) ?
C60 C61 C62 2 . 54.5(14) ?
C60 C61 C62 . 2 54.5(14) ?
C60 C61 C62 . . 125.5(14) ?
C62 C61 C62 2 . 180.0 ?
C59 C62 C61 2 . 120.4(18) ?
C60 C62 C61 2 . 60.8(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.273(3) y
O1 Ir1 . 2.1757(18) y
N1 C1 . 1.312(3) y
N1 C24 . 1.431(3) y
N1 Ir1 2_666 2.182(2) y
N2 C8 . 1.357(3) ?
N2 C12 . 1.346(3) ?
N2 Ir1 . 2.027(2) y
N3 C19 . 1.371(3) ?
N3 C23 . 1.351(3) ?
N3 Ir1 . 2.039(2) y
C1 C1 2_666 1.521(5) y
C2 C3 . 1.390(4) ?
C2 C7 . 1.417(4) ?
C2 Ir1 . 1.993(3) y
C3 H3 . 0.9500 ?
C3 C4 . 1.390(4) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.382(5) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.390(4) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.394(4) ?
C7 C8 . 1.463(4) ?
C8 C9 . 1.395(4) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.390(4) ?
C10 C11 . 1.392(4) ?
C10 C32 . 1.493(4) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.374(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.403(4) ?
C13 C18 . 1.406(4) ?
C13 Ir1 . 2.004(3) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.391(4) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.380(5) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.383(4) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.400(4) ?
C18 C19 . 1.460(4) ?
C19 C20 . 1.390(4) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.388(4) ?
C21 C22 . 1.390(4) ?
C21 C41 . 1.491(4) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.377(4) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.399(4) ?
C24 C29 . 1.390(4) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.386(4) ?
C26 C27 . 1.384(4) ?
C26 C30A . 1.493(7) ?
C26 C30B . 1.50(2) ?
C27 H27 . 0.9500 ?
C27 C28 . 1.383(5) ?
C28 C29 . 1.393(4) ?
C28 C31 . 1.495(4) ?
C29 H29 . 0.9500 ?
C31 F4A . 1.305(7) ?
C31 F5A . 1.261(6) ?
C31 F6A . 1.303(6) ?
C31 F4B . 1.310(8) ?
C31 F5B . 1.280(7) ?
C31 F6B . 1.321(8) ?
C32 C33 . 1.398(4) ?
C32 C37 . 1.389(4) ?
C33 C34 . 1.395(4) ?
C33 C38 . 1.523(5) ?
C34 H34 . 0.9500 ?
C34 C35 . 1.386(5) ?
C35 C36 . 1.380(5) ?
C35 C39 . 1.505(4) ?
C36 H36 . 0.9500 ?
C36 C37 . 1.404(4) ?
C37 C40 . 1.500(5) ?
C38 H38A . 0.9799 ?
C38 H38B . 0.9801 ?
C38 H38C . 0.9802 ?
C39 H39A . 0.9803 ?
C39 H39B . 0.9811 ?
C39 H39C . 0.9798 ?
C40 H40A . 0.9807 ?
C40 H40B . 0.9797 ?
C40 H40C . 0.9795 ?
C41 C42 . 1.401(5) ?
C41 C46 . 1.386(5) ?
C42 C43 . 1.390(5) ?
C42 C47 . 1.513(6) ?
C43 H43 . 0.9500 ?
C43 C44 . 1.379(7) ?
C44 C45 . 1.368(6) ?
C44 C48 . 1.519(5) ?
C45 H45 . 0.9500 ?
C45 C46 . 1.405(5) ?
C46 C49 . 1.493(6) ?
C47 H47A . 0.9800 ?
C47 H47B . 0.9800 ?
C47 H47C . 0.9800 ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
C48 H48D . 0.9800 ?
C48 H48E . 0.9800 ?
C48 H48F . 0.9800 ?
C49 H49A . 0.9800 ?
C49 H49B . 0.9800 ?
C49 H49C . 0.9800 ?
F1A C30A . 1.307(6) ?
F2A C30A . 1.290(6) ?
F3A C30A . 1.325(6) ?
F1B C30B . 1.326(14) ?
F2B C30B . 1.283(14) ?
F3B C30B . 1.338(14) ?
C50 H50 . 0.9500 ?
C50 C51 . 1.375(6) ?
C50 C55 . 1.337(6) ?
C50 Cl1 . 1.743(5) ?
C51 H51 . 0.9500 ?
C51 C52 . 1.358(7) ?
C52 H52 . 0.9500 ?
C52 C53 . 1.379(8) ?
C52 Cl2 . 1.717(5) ?
C53 H53 . 0.9500 ?
C53 C54 . 1.361(7) ?
C54 H54 . 0.9500 ?
C54 C55 . 1.343(7) ?
C55 H55 . 0.9500 ?
Cl3 C56 . 1.613(14) ?
C56 C57 . 1.349(16) ?
C56 C58 . 1.368(15) ?
C57 H57 . 0.9500 ?
C57 C58 2 1.295(15) ?
C58 H58 . 0.9503 ?
C59 C60 . 1.423(17) ?
C59 C62 2 1.49(3) ?
C60 C61 . 1.456(16) ?
C60 C62 2 1.36(3) ?
C61 C62 2 1.509(16) ?
C61 C62 . 1.509(16) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C24 C25 C26 . . . . 177.7(3) ?
N1 C24 C29 C28 . . . . -177.4(2) ?
N2 C8 C9 C10 . . . . 1.1(4) ?
N3 C19 C20 C21 . . . . -0.2(4) ?
C1 N1 C24 C25 . . . . -44.8(3) ?
C1 N1 C24 C29 . . . . 134.4(2) ?
C2 C3 C4 C5 . . . . 0.6(5) ?
C2 C7 C8 N2 . . . . -7.7(3) ?
C2 C7 C8 C9 . . . . 165.6(3) ?
C3 C2 C7 C6 . . . . 4.6(4) ?
C3 C2 C7 C8 . . . . -172.7(2) ?
C3 C4 C5 C6 . . . . 1.9(5) ?
C4 C5 C6 C7 . . . . -1.0(5) ?
C5 C6 C7 C2 . . . . -2.2(5) ?
C5 C6 C7 C8 . . . . 174.8(3) ?
C6 C7 C8 N2 . . . . 175.1(3) ?
C6 C7 C8 C9 . . . . -11.6(5) ?
C7 C2 C3 C4 . . . . -3.7(4) ?
C7 C8 C9 C10 . . . . -171.8(3) ?
C8 N2 C12 C11 . . . . -4.1(4) ?
C8 C9 C10 C11 . . . . -4.9(4) ?
C8 C9 C10 C32 . . . . 169.6(3) ?
C9 C10 C11 C12 . . . . 4.3(4) ?
C9 C10 C32 C33 . . . . -92.3(4) ?
C9 C10 C32 C37 . . . . 88.4(4) ?
C10 C11 C12 N2 . . . . 0.1(5) ?
C10 C32 C33 C34 . . . . 179.5(3) ?
C10 C32 C33 C38 . . . . 0.2(4) ?
C10 C32 C37 C36 . . . . -179.6(3) ?
C10 C32 C37 C40 . . . . 3.3(5) ?
C11 C10 C32 C33 . . . . 82.0(4) ?
C11 C10 C32 C37 . . . . -97.2(4) ?
C12 N2 C8 C7 . . . . 177.3(2) ?
C12 N2 C8 C9 . . . . 3.5(4) ?
C13 C14 C15 C16 . . . . -0.1(5) ?
C13 C18 C19 N3 . . . . 2.4(3) ?
C13 C18 C19 C20 . . . . -177.6(3) ?
C14 C13 C18 C17 . . . . 2.6(4) ?
C14 C13 C18 C19 . . . . -175.8(2) ?
C14 C15 C16 C17 . . . . 1.4(5) ?
C15 C16 C17 C18 . . . . -0.7(5) ?
C16 C17 C18 C13 . . . . -1.3(5) ?
C16 C17 C18 C19 . . . . 176.9(3) ?
C17 C18 C19 N3 . . . . -175.9(3) ?
C17 C18 C19 C20 . . . . 4.1(5) ?
C18 C13 C14 C15 . . . . -1.9(4) ?
C18 C19 C20 C21 . . . . 179.8(3) ?
C19 N3 C23 C22 . . . . 2.0(4) ?
C19 C20 C21 C22 . . . . 1.9(4) ?
C19 C20 C21 C41 . . . . -177.0(3) ?
C20 C21 C22 C23 . . . . -1.7(4) ?
C20 C21 C41 C42 . . . . 97.9(4) ?
C20 C21 C41 C46 . . . . -81.9(4) ?
C21 C22 C23 N3 . . . . -0.3(4) ?
C21 C41 C42 C43 . . . . -179.7(3) ?
C21 C41 C42 C47 . . . . -1.3(5) ?
C21 C41 C46 C45 . . . . -179.1(3) ?
C21 C41 C46 C49 . . . . 0.1(5) ?
C22 C21 C41 C42 . . . . -81.0(4) ?
C22 C21 C41 C46 . . . . 99.2(4) ?
C23 N3 C19 C18 . . . . 178.2(2) ?
C23 N3 C19 C20 . . . . -1.8(4) ?
C24 N1 C1 O1 . . . . -4.4(4) ?
C24 N1 C1 C1 . . . 2_666 178.1(2) ?
C24 C25 C26 C27 . . . . -0.2(5) ?
C24 C25 C26 C30A . . . . -175.2(3) ?
C24 C25 C26 C30B . . . . 171.6(7) ?
C25 C24 C29 C28 . . . . 1.9(4) ?
C25 C26 C27 C28 . . . . 1.6(5) ?
C25 C26 C30A F1A . . . . -40.4(7) ?
C25 C26 C30A F2A . . . . 82.5(7) ?
C25 C26 C30A F3A . . . . -158.8(5) ?
C25 C26 C30B F1B . . . . 138(2) ?
C25 C26 C30B F2B . . . . -74(2) ?
C25 C26 C30B F3B . . . . 42.8(17) ?
C26 C27 C28 C29 . . . . -1.2(5) ?
C26 C27 C28 C31 . . . . 179.9(3) ?
C27 C26 C30A F1A . . . . 144.5(6) ?
C27 C26 C30A F2A . . . . -92.7(7) ?
C27 C26 C30A F3A . . . . 26.0(6) ?
C27 C26 C30B F1B . . . . -50(2) ?
C27 C26 C30B F2B . . . . 98.0(19) ?
C27 C26 C30B F3B . . . . -145.4(15) ?
C27 C28 C29 C24 . . . . -0.5(4) ?
C27 C28 C31 F4A . . . . 106.7(9) ?
C27 C28 C31 F5A . . . . -131.0(6) ?
C27 C28 C31 F6A . . . . -8.5(8) ?
C27 C28 C31 F4B . . . . -59.8(12) ?
C27 C28 C31 F5B . . . . 56.2(8) ?
C27 C28 C31 F6B . . . . 175.3(11) ?
C29 C24 C25 C26 . . . . -1.5(4) ?
C29 C28 C31 F4A . . . . -72.2(9) ?
C29 C28 C31 F5A . . . . 50.1(7) ?
C29 C28 C31 F6A . . . . 172.6(8) ?
C29 C28 C31 F4B . . . . 121.3(12) ?
C29 C28 C31 F5B . . . . -122.7(7) ?
C29 C28 C31 F6B . . . . -3.6(11) ?
C31 C28 C29 C24 . . . . 178.4(3) ?
C32 C10 C11 C12 . . . . -170.2(3) ?
C32 C33 C34 C35 . . . . 0.7(5) ?
C33 C32 C37 C36 . . . . 1.2(5) ?
C33 C32 C37 C40 . . . . -175.9(3) ?
C33 C34 C35 C36 . . . . -0.1(5) ?
C33 C34 C35 C39 . . . . -179.9(3) ?
C34 C35 C36 C37 . . . . 0.0(5) ?
C35 C36 C37 C32 . . . . -0.6(5) ?
C35 C36 C37 C40 . . . . 176.5(3) ?
C37 C32 C33 C34 . . . . -1.2(4) ?
C37 C32 C33 C38 . . . . 179.5(3) ?
C38 C33 C34 C35 . . . . 179.9(3) ?
C39 C35 C36 C37 . . . . 179.9(3) ?
C41 C21 C22 C23 . . . . 177.2(3) ?
C41 C42 C43 C44 . . . . -1.1(5) ?
C42 C41 C46 C45 . . . . 1.0(5) ?
C42 C41 C46 C49 . . . . -179.8(3) ?
C42 C43 C44 C45 . . . . 0.7(6) ?
C42 C43 C44 C48 . . . . 180.0(4) ?
C43 C44 C45 C46 . . . . 0.5(6) ?
C44 C45 C46 C41 . . . . -1.4(5) ?
C44 C45 C46 C49 . . . . 179.4(4) ?
C46 C41 C42 C43 . . . . 0.2(5) ?
C46 C41 C42 C47 . . . . 178.6(3) ?
C47 C42 C43 C44 . . . . -179.5(4) ?
C48 C44 C45 C46 . . . . -178.7(4) ?
Ir1 O1 C1 N1 . . . . 171.2(2) ?
Ir1 O1 C1 C1 . . . 2_666 -11.4(3) ?
Ir1 N1 C1 O1 2_666 . . . 169.4(2) ?
Ir1 N1 C1 C1 2_666 . . 2_666 -8.1(3) ?
Ir1 N1 C24 C25 2_666 . . . 142.3(2) ?
Ir1 N1 C24 C29 2_666 . . . -38.4(3) ?
Ir1 N2 C8 C7 . . . . 5.2(3) ?
Ir1 N2 C8 C9 . . . . -168.6(2) ?
Ir1 N2 C12 C11 . . . . 167.4(2) ?
Ir1 N3 C19 C18 . . . . -9.9(3) ?
Ir1 N3 C19 C20 . . . . 170.1(2) ?
Ir1 N3 C23 C22 . . . . -168.9(2) ?
Ir1 C2 C3 C4 . . . . 176.9(2) ?
Ir1 C2 C7 C6 . . . . -175.9(2) ?
Ir1 C2 C7 C8 . . . . 6.8(3) ?
Ir1 C13 C14 C15 . . . . 175.7(2) ?
Ir1 C13 C18 C17 . . . . -175.3(2) ?
Ir1 C13 C18 C19 . . . . 6.3(3) ?
C30A C26 C27 C28 . . . . 176.6(3) ?
C30B C26 C27 C28 . . . . -169.8(8) ?
C50 C51 C52 C53 . . . . 2.9(8) ?
C50 C51 C52 Cl2 . . . . -166.3(5) ?
C51 C50 C55 C54 . . . . -2.1(8) ?
C51 C52 C53 C54 . . . . -2.4(8) ?
C52 C53 C54 C55 . . . . -0.5(8) ?
C53 C54 C55 C50 . . . . 2.7(8) ?
C55 C50 C51 C52 . . . . -0.7(8) ?
Cl2 C52 C53 C54 . . . . 168.3(4) ?
Cl1 C50 C51 C52 . . . . -179.4(4) ?
Cl1 C50 C55 C54 . . . . 176.7(4) ?
Cl3 C56 C57 C58 . . . 2 177.4(15) ?
Cl3 C56 C58 C57 . . . 2 -177.5(16) ?
C57 C56 C58 C57 . . . 2 0(3) ?
C58 C56 C57 C58 . . . 2 0(3) ?
C59 C60 C61 C62 . . . . -177(2) ?
C59 C60 C61 C62 . . . 2 3(2) ?
C60 C61 C62 C59 . . . 2 -177.3(18) ?
C60 C61 C62 C59 2 . . 2 2.7(18) ?
C60 C61 C62 C60 . . . 2 180.0 ?
C62 C59 C60 C61 2 . . . -3(2) ?
C62 C60 C61 C62 2 . . . 180.0 ?

_cod_database_fobs_code 2243351
