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#$Date: 2025-08-21 13:25:49 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/03/7000370.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_7000370
loop_
_publ_author_name
'Dabb, Serin L.'
'Ho, Joanne H. H.'
'Hodgson, Richard'
'Messerle, Barbara A.'
'Wagler, Jörg'
_publ_section_title
;
 Weakly coordinating counter-ions for highly efficient catalysis of
 intramolecular hydroamination
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              634
_journal_paper_doi               10.1039/b814168a
_journal_year                    2009
_chemical_formula_moiety         'C32 H12 B F24, C15 H20 Ir N4'
_chemical_formula_sum            'C47 H32 B F24 Ir N4'
_chemical_formula_weight         1311.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.5120(10)
_cell_angle_beta                 92.1280(10)
_cell_angle_gamma                91.1660(10)
_cell_formula_units_Z            4
_cell_length_a                   14.9389(3)
_cell_length_b                   15.8085(2)
_cell_length_c                   20.8606(4)
_cell_measurement_reflns_used    130305
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.546
_cell_volume                     4692.34(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Collect, KappaCCD'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP32 for windows (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            90419
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    2.982
_exptl_absorpt_correction_T_max  0.436
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.28
_refine_diff_density_max         4.519
_refine_diff_density_min         -3.693
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1475
_refine_ls_number_reflns         27296
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0794P)²+1.8161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                20484
_reflns_number_total             27296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814168a.txt
_cod_data_source_block           jh00101
_cod_original_cell_volume        4692.34(14)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000370
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.078967(10) 0.796600(10) 0.001080(7) 0.02221(5) Uani 1 1 d . . .
N1 N 0.0800(2) 0.6936(2) -0.08897(17) 0.0203(6) Uani 1 1 d . . .
N2 N 0.1587(2) 0.6693(2) -0.11999(17) 0.0209(7) Uani 1 1 d . . .
N3 N 0.2517(2) 0.7978(2) -0.06945(18) 0.0268(7) Uani 1 1 d . . .
N4 N 0.1929(2) 0.8504(2) -0.02960(18) 0.0258(7) Uani 1 1 d . . .
C1 C 0.1170(3) 0.8626(3) 0.1030(2) 0.0364(11) Uani 1 1 d . . .
H1 H 0.1770 0.8633 0.0895 0.044 Uiso 1 1 calc R . .
C2 C 0.0563(4) 0.9142(4) 0.0802(3) 0.0481(15) Uani 1 1 d . . .
H2 H 0.0766 0.9460 0.0511 0.058 Uiso 1 1 calc R . .
C3 C -0.0411(4) 0.9219(4) 0.1000(3) 0.0582(18) Uani 1 1 d . . .
H3A H -0.0610 0.9824 0.1033 0.070 Uiso 1 1 calc R . .
H3B H -0.0453 0.9135 0.1449 0.070 Uiso 1 1 calc R . .
C4 C -0.1034(4) 0.8541(4) 0.0497(3) 0.0569(18) Uani 1 1 d . . .
H4A H -0.1546 0.8393 0.0736 0.068 Uiso 1 1 calc R . .
H4B H -0.1275 0.8808 0.0157 0.068 Uiso 1 1 calc R . .
C5 C -0.0575(3) 0.7703(4) 0.0146(2) 0.0386(12) Uani 1 1 d . . .
H5 H -0.0649 0.7484 -0.0331 0.046 Uiso 1 1 calc R . .
C6 C -0.0042(3) 0.7218(3) 0.0471(2) 0.0328(10) Uani 1 1 d . . .
H6 H 0.0246 0.6710 0.0203 0.039 Uiso 1 1 calc R . .
C7 C 0.0095(3) 0.7469(4) 0.1232(2) 0.0417(12) Uani 1 1 d . . .
H7A H 0.0137 0.6923 0.1369 0.050 Uiso 1 1 calc R . .
H7B H -0.0428 0.7795 0.1445 0.050 Uiso 1 1 calc R . .
C8 C 0.0950(3) 0.8049(4) 0.1479(2) 0.0411(12) Uani 1 1 d . . .
H8A H 0.0874 0.8437 0.1943 0.049 Uiso 1 1 calc R . .
H8B H 0.1459 0.7662 0.1492 0.049 Uiso 1 1 calc R . .
C9 C 0.0162(3) 0.6446(3) -0.1315(2) 0.0261(8) Uani 1 1 d . . .
H9 H -0.0462 0.6483 -0.1243 0.031 Uiso 1 1 calc R . .
C10 C 0.0537(3) 0.5871(3) -0.1881(2) 0.0302(9) Uani 1 1 d . . .
H10 H 0.0229 0.5447 -0.2250 0.036 Uiso 1 1 calc R . .
C11 C 0.1447(3) 0.6050(3) -0.1789(2) 0.0281(9) Uani 1 1 d . . .
H11 H 0.1893 0.5770 -0.2087 0.034 Uiso 1 1 calc R . .
C12 C 0.2429(3) 0.7024(3) -0.0837(2) 0.0259(8) Uani 1 1 d . . .
H12A H 0.2932 0.6738 -0.1108 0.031 Uiso 1 1 calc R . .
H12B H 0.2457 0.6873 -0.0409 0.031 Uiso 1 1 calc R . .
C13 C 0.3169(3) 0.8473(4) -0.0867(3) 0.0396(12) Uani 1 1 d . . .
H13 H 0.3660 0.8253 -0.1137 0.048 Uiso 1 1 calc R . .
C14 C 0.2987(4) 0.9333(3) -0.0582(3) 0.0460(14) Uani 1 1 d . . .
H14 H 0.3322 0.9834 -0.0615 0.055 Uiso 1 1 calc R . .
C15 C 0.2213(4) 0.9340(3) -0.0230(3) 0.0372(11) Uani 1 1 d . . .
H15 H 0.1927 0.9860 0.0020 0.045 Uiso 1 1 calc R . .
Ir2 Ir 0.567675(10) 0.293009(9) 0.505806(7) 0.02102(5) Uani 1 1 d . . .
N5 N 0.5761(2) 0.1933(2) 0.41443(17) 0.0190(6) Uani 1 1 d . . .
N6 N 0.6566(2) 0.1743(2) 0.38513(17) 0.0216(7) Uani 1 1 d . . .
N7 N 0.7384(2) 0.3099(2) 0.43754(18) 0.0268(8) Uani 1 1 d . . .
N8 N 0.6745(3) 0.3566(2) 0.47715(19) 0.0290(8) Uani 1 1 d . . .
C16 C 0.6027(3) 0.3594(3) 0.6086(2) 0.0332(10) Uani 1 1 d . . .
H16 H 0.6619 0.3667 0.5955 0.040 Uiso 1 1 calc R . .
C17 C 0.5338(4) 0.4056(3) 0.5869(2) 0.0394(12) Uani 1 1 d . . .
H17 H 0.5493 0.4403 0.5585 0.047 Uiso 1 1 calc R . .
C18 C 0.4369(4) 0.4035(4) 0.6057(3) 0.0475(14) Uani 1 1 d . . .
H18A H 0.4110 0.4620 0.6098 0.057 Uiso 1 1 calc R . .
H18B H 0.4346 0.3931 0.6501 0.057 Uiso 1 1 calc R . .
C19 C 0.3802(3) 0.3317(4) 0.5541(3) 0.0433(13) Uani 1 1 d . . .
H19A H 0.3315 0.3110 0.5772 0.052 Uiso 1 1 calc R . .
H19B H 0.3522 0.3575 0.5208 0.052 Uiso 1 1 calc R . .
C20 C 0.4341(3) 0.2533(3) 0.5178(2) 0.0286(9) Uani 1 1 d . . .
H20 H 0.4277 0.2325 0.4700 0.034 Uiso 1 1 calc R . .
C21 C 0.4934(3) 0.2088(3) 0.5500(2) 0.0257(8) Uani 1 1 d . . .
H21 H 0.5262 0.1614 0.5228 0.031 Uiso 1 1 calc R . .
C22 C 0.5074(3) 0.2331(3) 0.6260(2) 0.0315(10) Uani 1 1 d . . .
H22A H 0.5178 0.1787 0.6389 0.038 Uiso 1 1 calc R . .
H22B H 0.4526 0.2602 0.6475 0.038 Uiso 1 1 calc R . .
C23 C 0.5878(3) 0.2988(3) 0.6518(2) 0.0339(10) Uani 1 1 d . . .
H23A H 0.5779 0.3355 0.6984 0.041 Uiso 1 1 calc R . .
H23B H 0.6426 0.2649 0.6528 0.041 Uiso 1 1 calc R . .
C24 C 0.5160(3) 0.1406(3) 0.3704(2) 0.0243(8) Uani 1 1 d . . .
H24 H 0.4532 0.1403 0.3763 0.029 Uiso 1 1 calc R . .
C25 C 0.5575(3) 0.0861(3) 0.3148(2) 0.0279(9) Uani 1 1 d . . .
H25 H 0.5298 0.0423 0.2773 0.034 Uiso 1 1 calc R . .
C26 C 0.6468(3) 0.1096(3) 0.3260(2) 0.0265(9) Uani 1 1 d . . .
H26 H 0.6934 0.0847 0.2971 0.032 Uiso 1 1 calc R . .
C27 C 0.7376(3) 0.2143(3) 0.4227(2) 0.0279(9) Uani 1 1 d . . .
H27A H 0.7901 0.1904 0.3964 0.033 Uiso 1 1 calc R . .
H27B H 0.7420 0.1989 0.4653 0.033 Uiso 1 1 calc R . .
C28 C 0.7975(3) 0.3649(4) 0.4209(3) 0.0390(12) Uani 1 1 d . . .
H28 H 0.8482 0.3476 0.3944 0.047 Uiso 1 1 calc R . .
C29 C 0.7711(4) 0.4496(4) 0.4490(3) 0.0480(15) Uani 1 1 d . . .
H29 H 0.7988 0.5026 0.4456 0.058 Uiso 1 1 calc R . .
C30 C 0.6950(4) 0.4421(3) 0.4837(2) 0.0374(11) Uani 1 1 d . . .
H30 H 0.6620 0.4909 0.5087 0.045 Uiso 1 1 calc R . .
B1 B 0.6108(3) 0.6926(3) 0.9280(2) 0.0151(7) Uani 1 1 d . . .
C31 C 0.6530(2) 0.7763(2) 0.90620(18) 0.0161(7) Uani 1 1 d . . .
C32 C 0.7362(2) 0.7744(2) 0.87678(19) 0.0193(7) Uani 1 1 d . . .
H32 H 0.7722 0.7243 0.8720 0.023 Uiso 1 1 calc R . .
C33 C 0.7676(2) 0.8438(2) 0.85430(19) 0.0179(7) Uani 1 1 d . . .
C34 C 0.7167(3) 0.9175(2) 0.85913(19) 0.0201(7) Uani 1 1 d . . .
H34 H 0.7373 0.9640 0.8427 0.024 Uiso 1 1 calc R . .
C35 C 0.6344(3) 0.9212(2) 0.88882(19) 0.0194(7) Uani 1 1 d . . .
C36 C 0.6042(2) 0.8532(2) 0.91265(18) 0.0178(7) Uani 1 1 d . . .
H36 H 0.5486 0.8588 0.9340 0.021 Uiso 1 1 calc R . .
C37 C 0.8595(3) 0.8374(3) 0.8259(2) 0.0254(8) Uani 1 1 d . . .
F37A F 0.87396(19) 0.75779(18) 0.78376(16) 0.0406(7) Uani 1 1 d . . .
F37B F 0.92318(17) 0.8525(2) 0.87562(16) 0.0392(7) Uani 1 1 d . . .
F37C F 0.87500(18) 0.89759(19) 0.79392(15) 0.0374(7) Uani 1 1 d . . .
C38 C 0.5772(3) 0.9997(3) 0.8927(2) 0.0269(9) Uani 1 1 d . . .
F38A F 0.5337(2) 1.02554(19) 0.94884(14) 0.0396(7) Uani 1 1 d . . .
F38B F 0.5181(2) 0.9833(2) 0.84248(16) 0.0526(9) Uani 1 1 d . . .
F38C F 0.6253(2) 1.07085(19) 0.8905(2) 0.0564(10) Uani 1 1 d . . .
C39 C 0.5306(2) 0.6409(2) 0.87419(17) 0.0156(7) Uani 1 1 d . . .
C40 C 0.4983(2) 0.5563(2) 0.87518(18) 0.0171(7) Uani 1 1 d . . .
H40 H 0.5239 0.5309 0.9072 0.021 Uiso 1 1 calc R . .
C41 C 0.4302(2) 0.5095(2) 0.83067(18) 0.0166(7) Uani 1 1 d . . .
C42 C 0.3912(2) 0.5433(2) 0.78240(18) 0.0174(7) Uani 1 1 d . . .
H42 H 0.3451 0.5109 0.7517 0.021 Uiso 1 1 calc R . .
C43 C 0.4219(2) 0.6261(3) 0.78051(18) 0.0183(7) Uani 1 1 d . . .
C44 C 0.4905(2) 0.6734(3) 0.82501(19) 0.0175(7) Uani 1 1 d . . .
H44 H 0.5105 0.7293 0.8218 0.021 Uiso 1 1 calc R . .
C45 C 0.3998(3) 0.4182(3) 0.8322(2) 0.0244(8) Uani 1 1 d . . .
F45A F 0.40852(18) 0.41035(16) 0.89435(13) 0.0283(5) Uani 1 1 d . . .
F45B F 0.3154(2) 0.3985(2) 0.81100(16) 0.0422(7) Uani 1 1 d . . .
F45C F 0.4500(2) 0.35563(17) 0.79291(16) 0.0468(8) Uani 1 1 d . . .
C46 C 0.3793(3) 0.6650(3) 0.7295(2) 0.0247(8) Uani 1 1 d . . .
F46A F 0.4197(2) 0.6431(3) 0.67214(16) 0.0644(11) Uani 1 1 d . . .
F46B F 0.29606(19) 0.6371(3) 0.71281(19) 0.0631(11) Uani 1 1 d . . .
F46C F 0.3803(3) 0.7513(2) 0.75011(19) 0.0803(15) Uani 1 1 d . . .
C47 C 0.5716(2) 0.7322(2) 1.00372(18) 0.0159(7) Uani 1 1 d . . .
C48 C 0.4880(2) 0.7090(2) 1.02234(18) 0.0177(7) Uani 1 1 d . . .
H48 H 0.4484 0.6707 0.9890 0.021 Uiso 1 1 calc R . .
C49 C 0.4609(2) 0.7402(2) 1.08849(19) 0.0188(7) Uani 1 1 d . . .
C50 C 0.5167(3) 0.7949(2) 1.13930(19) 0.0193(7) Uani 1 1 d . . .
H50 H 0.4984 0.8151 1.1844 0.023 Uiso 1 1 calc R . .
C51 C 0.5996(3) 0.8192(2) 1.12229(19) 0.0197(7) Uani 1 1 d . . .
C52 C 0.6260(2) 0.7901(2) 1.05617(19) 0.0177(7) Uani 1 1 d . . .
H52 H 0.6827 0.8099 1.0459 0.021 Uiso 1 1 calc R . .
C53 C 0.3711(3) 0.7098(3) 1.1047(2) 0.0291(9) Uani 1 1 d . . .
F53A F 0.3528(2) 0.7399(3) 1.16853(15) 0.0585(10) Uani 1 1 d . . .
F53B F 0.3631(3) 0.6224(2) 1.0875(2) 0.0844(16) Uani 1 1 d . . .
F53C F 0.3041(2) 0.7345(3) 1.07200(18) 0.0646(11) Uani 1 1 d . . .
C54 C 0.6649(3) 0.8741(3) 1.1752(2) 0.0287(9) Uani 1 1 d . . .
F54A F 0.6367(2) 0.8907(2) 1.23715(13) 0.0437(7) Uani 1 1 d . . .
F54B F 0.7435(2) 0.8366(3) 1.17391(16) 0.0616(11) Uani 1 1 d . . .
F54C F 0.6816(3) 0.9545(2) 1.16757(19) 0.0700(12) Uani 1 1 d . . .
C55 C 0.6884(2) 0.6206(2) 0.92837(18) 0.0160(7) Uani 1 1 d . C .
C56 C 0.7295(2) 0.6095(2) 0.98671(19) 0.0184(7) Uani 1 1 d . . .
H56 H 0.7114 0.6447 1.0294 0.022 Uiso 1 1 calc R . .
C57 C 0.7968(3) 0.5478(3) 0.9839(2) 0.0221(8) Uani 1 1 d . C .
C58 C 0.8254(3) 0.4949(3) 0.9230(2) 0.0223(8) Uani 1 1 d . . .
H58 H 0.8712 0.4536 0.9212 0.027 Uiso 1 1 calc R A 1
C60 C 0.7175(2) 0.5652(2) 0.86680(19) 0.0186(7) Uani 1 1 d . . .
H60 H 0.6909 0.5695 0.8259 0.022 Uiso 1 1 calc R B 1
C61 C 0.8331(3) 0.5346(3) 1.0478(2) 0.0286(9) Uani 1 1 d . . .
F61A F 0.7792(2) 0.47890(19) 1.06825(15) 0.0453(8) Uani 1 1 d . C .
F61B F 0.9144(2) 0.5003(2) 1.04225(16) 0.0554(10) Uani 1 1 d . C .
F61C F 0.84031(18) 0.60966(17) 1.09877(13) 0.0316(6) Uani 1 1 d . C .
C59A C 0.7847(3) 0.5042(3) 0.8645(2) 0.0213(8) Uani 0.70 1 d PD C 1
C62A C 0.8138(2) 0.4533(2) 0.79632(12) 0.0328(11) Uani 0.70 1 d PGD C 1
F62A F 0.7490(2) 0.4215(2) 0.75117(12) 0.0623(15) Uani 0.70 1 d PRU C 1
F62B F 0.8743(2) 0.3949(2) 0.79626(12) 0.083(2) Uani 0.70 1 d PRU C 1
F62C F 0.8524(2) 0.5042(2) 0.76574(12) 0.0589(14) Uani 0.70 1 d PRU C 1
C59B C 0.7847(3) 0.5042(3) 0.8645(2) 0.0213(8) Uani 0.30 1 d PD C 2
C62B C 0.8116(5) 0.4431(4) 0.7988(2) 0.0328(11) Uani 0.30 1 d PGD C 2
F62D F 0.7691(5) 0.3662(4) 0.7833(2) 0.066(3) Uani 0.30 1 d PRU C 2
F62E F 0.8958(5) 0.4226(4) 0.7991(2) 0.048(3) Uani 0.30 1 d PRU C 2
F62F F 0.8068(5) 0.4754(4) 0.7481(2) 0.108(6) Uani 0.30 1 d PRU C 2
B2 B 0.1041(3) 0.1935(3) 0.4311(2) 0.0153(7) Uani 1 1 d . . .
C63 C 0.0242(2) 0.1420(2) 0.37642(18) 0.0159(7) Uani 1 1 d . F .
C64 C -0.0060(2) 0.0564(2) 0.37488(18) 0.0164(7) Uani 1 1 d . . .
H64 H 0.0201 0.0302 0.4062 0.020 Uiso 1 1 calc R . .
C65 C -0.0724(2) 0.0091(2) 0.32926(18) 0.0165(7) Uani 1 1 d . F .
C66 C -0.1134(2) 0.0442(2) 0.28228(18) 0.0171(7) Uani 1 1 d . . .
H66 H -0.1586 0.0116 0.2508 0.021 Uiso 1 1 calc R D 1
C68 C -0.0180(2) 0.1768(2) 0.32871(18) 0.0166(7) Uani 1 1 d . . .
H68 H -0.0002 0.2343 0.3274 0.020 Uiso 1 1 calc R E 1
C69 C -0.0993(3) -0.0842(3) 0.3282(2) 0.0231(8) Uani 1 1 d . . .
F69A F -0.08947(18) -0.09444(16) 0.38977(13) 0.0275(5) Uani 1 1 d . F .
F69B F -0.0479(2) -0.14374(17) 0.28805(15) 0.0455(8) Uani 1 1 d . F .
F69C F -0.1840(2) -0.10537(19) 0.30756(16) 0.0419(7) Uani 1 1 d . F .
C67A C -0.0853(2) 0.1288(2) 0.28346(18) 0.0169(7) Uani 0.50 1 d PD F 1
C70A C -0.1296(2) 0.1700(2) 0.23526(16) 0.0235(8) Uani 0.50 1 d PGD F 1
F70A F -0.1597(2) 0.2486(2) 0.26666(16) 0.0523(18) Uani 0.50 1 d PRU F 1
F70B F -0.0788(2) 0.1787(2) 0.18735(16) 0.0457(17) Uani 0.50 1 d PRU F 1
F70C F -0.1996(2) 0.1218(2) 0.20332(16) 0.0488(18) Uani 0.50 1 d PRU F 1
C67B C -0.0853(2) 0.1288(2) 0.28346(18) 0.0169(7) Uani 0.50 1 d PD F 2
C70B C -0.1284(2) 0.1707(3) 0.23524(17) 0.0235(8) Uani 0.50 1 d PGD F 2
F70D F -0.1103(2) 0.2562(3) 0.24855(17) 0.0557(19) Uani 0.50 1 d PRU F 2
F70E F -0.1004(2) 0.1383(3) 0.17391(17) 0.0499(19) Uani 0.50 1 d PRU F 2
F70F F -0.2157(2) 0.1578(3) 0.22527(17) 0.0455(17) Uani 0.50 1 d PRU F 2
C71 C 0.0645(2) 0.2312(2) 0.50639(18) 0.0158(7) Uani 1 1 d . I .
C72 C -0.0195(2) 0.2079(2) 0.52462(19) 0.0183(7) Uani 1 1 d . . .
H72 H -0.0593 0.1706 0.4908 0.022 Uiso 1 1 calc R G 1
C74 C 0.0093(3) 0.2913(2) 0.64211(19) 0.0194(7) Uani 1 1 d . . .
H74 H -0.0088 0.3104 0.6872 0.023 Uiso 1 1 calc R H 1
C75 C 0.0924(2) 0.3162(2) 0.62540(19) 0.0177(7) Uani 1 1 d . I .
C76 C 0.1187(2) 0.2881(2) 0.55919(19) 0.0192(7) Uani 1 1 d . . .
H76 H 0.1754 0.3082 0.5492 0.023 Uiso 1 1 calc R I .
C73A C -0.0468(2) 0.2375(3) 0.5907(2) 0.0200(7) Uani 0.42 1 d PDU I 1
C77A C -0.1408(2) 0.2184(3) 0.6061(3) 0.0318(12) Uani 0.42 1 d PGD I 1
F77A F -0.1564(2) 0.2210(3) 0.6686(3) 0.078(5) Uani 0.42 1 d PRU I 1
F77B F -0.1800(2) 0.1470(3) 0.5630(3) 0.0491(19) Uani 0.42 1 d PRU I 1
F77C F -0.1976(2) 0.2764(3) 0.5955(3) 0.060(2) Uani 0.42 1 d PRU I 1
C73B C -0.0468(2) 0.2375(3) 0.5907(2) 0.0200(7) Uani 0.58 1 d PD I 2
C77B C -0.13444(18) 0.2013(2) 0.60551(19) 0.0318(12) Uani 0.58 1 d PGD I 2
F77D F -0.14962(18) 0.2305(2) 0.67038(19) 0.048(2) Uani 0.58 1 d PRU I 2
F77E F -0.13600(18) 0.1140(2) 0.59135(19) 0.0664(19) Uani 0.58 1 d PRU I 2
F77F F -0.20394(18) 0.2261(2) 0.57521(19) 0.0585(17) Uani 0.58 1 d PRU I 2
C78 C 0.1583(3) 0.3688(3) 0.6791(2) 0.0280(9) Uani 1 1 d . . .
F78A F 0.1266(2) 0.3915(2) 0.74044(13) 0.0409(7) Uani 1 1 d . I .
F78B F 0.2327(2) 0.3259(3) 0.68163(16) 0.0564(10) Uani 1 1 d . I .
F78C F 0.1842(3) 0.4459(2) 0.66850(17) 0.0613(11) Uani 1 1 d . I .
C79 C 0.1823(2) 0.1219(2) 0.43034(18) 0.0151(7) Uani 1 1 d . . .
C80 C 0.2221(2) 0.1079(2) 0.48808(19) 0.0184(7) Uani 1 1 d . . .
H80 H 0.2024 0.1406 0.5310 0.022 Uiso 1 1 calc R . .
C81 C 0.2901(3) 0.0471(2) 0.48419(19) 0.0189(7) Uani 1 1 d . . .
C82 C 0.3215(3) -0.0023(3) 0.4226(2) 0.0210(8) Uani 1 1 d . . .
H82 H 0.3681 -0.0430 0.4201 0.025 Uiso 1 1 calc R . .
C83 C 0.2819(2) 0.0102(2) 0.36476(19) 0.0186(7) Uani 1 1 d . . .
C84 C 0.2142(2) 0.0701(2) 0.36843(19) 0.0177(7) Uani 1 1 d . . .
H84 H 0.1884 0.0765 0.3279 0.021 Uiso 1 1 calc R . .
C85 C 0.3253(3) 0.0310(3) 0.5475(2) 0.0248(8) Uani 1 1 d . . .
F85A F 0.4061(2) -0.0049(2) 0.54173(15) 0.0487(8) Uani 1 1 d . . .
F85B F 0.33288(18) 0.10465(17) 0.59972(12) 0.0283(5) Uani 1 1 d . . .
F85C F 0.2699(2) -0.02527(18) 0.56640(14) 0.0413(7) Uani 1 1 d . . .
C86 C 0.3136(3) -0.0395(3) 0.2965(2) 0.0302(10) Uani 1 1 d . . .
F86A F 0.2491(2) -0.0725(3) 0.25205(16) 0.0638(11) Uani 1 1 d . . .
F86B F 0.3549(2) 0.0156(2) 0.26825(16) 0.0615(10) Uani 1 1 d . . .
F86C F 0.3737(3) -0.0976(3) 0.29780(17) 0.0839(16) Uani 1 1 d . . .
C87 C 0.1455(2) 0.2780(2) 0.40992(18) 0.0177(7) Uani 1 1 d . L .
C88 C 0.2290(2) 0.2789(2) 0.38209(19) 0.0188(7) Uani 1 1 d . . .
H88 H 0.2670 0.2304 0.3783 0.023 Uiso 1 1 calc R . .
C89 C 0.2583(3) 0.3493(3) 0.3597(2) 0.0232(8) Uani 1 1 d . L .
C90 C 0.2058(3) 0.4214(3) 0.3642(2) 0.0270(9) Uani 1 1 d . . .
H90 H 0.2254 0.4685 0.3482 0.032 Uiso 1 1 calc R J 1
C92 C 0.0942(3) 0.3535(2) 0.41630(19) 0.0206(7) Uani 1 1 d . . .
H92 H 0.0383 0.3572 0.4370 0.025 Uiso 1 1 calc R K 1
C93 C 0.3508(3) 0.3454(3) 0.3330(2) 0.0289(9) Uani 1 1 d . . .
F93A F 0.41340(19) 0.3630(2) 0.38415(16) 0.0452(7) Uani 1 1 d . L .
F93B F 0.3685(2) 0.26637(19) 0.29163(16) 0.0447(8) Uani 1 1 d . L .
F93C F 0.3664(2) 0.4053(2) 0.30109(17) 0.0460(8) Uani 1 1 d . L .
C91A C 0.1232(3) 0.4229(3) 0.3931(2) 0.0259(9) Uani 0.60 1 d PD L 1
C94A C 0.0709(2) 0.50381(19) 0.3980(2) 0.0352(12) Uani 0.60 1 d PGD L 1
F94A F 0.0187(2) 0.48984(19) 0.3444(2) 0.079(2) Uani 0.60 1 d PRU L 1
F94B F 0.0289(2) 0.52767(19) 0.4537(2) 0.0527(15) Uani 0.60 1 d PRU L 1
F94C F 0.1183(2) 0.57452(19) 0.4000(2) 0.0692(18) Uani 0.60 1 d PRU L 1
C91B C 0.1232(3) 0.4229(3) 0.3931(2) 0.0259(9) Uani 0.40 1 d PD L 2
C94B C 0.0596(3) 0.4956(3) 0.3966(3) 0.0352(12) Uani 0.40 1 d PGD L 2
F94D F 0.0454(3) 0.5179(3) 0.3421(3) 0.054(2) Uani 0.40 1 d PRU L 2
F94E F 0.0748(3) 0.5669(3) 0.4470(3) 0.0426(18) Uani 0.40 1 d PRU L 2
F94F F -0.0236(3) 0.4810(3) 0.4075(3) 0.067(2) Uani 0.40 1 d PRU L 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
N1 Ir1 N4 87.56(13) . . ?
N1 Ir1 C1 154.92(18) . . ?
N4 Ir1 C1 90.19(17) . . ?
N1 Ir1 C5 92.45(16) . . ?
N4 Ir1 C5 160.28(19) . . ?
C1 Ir1 C5 97.88(19) . . ?
N1 Ir1 C2 166.70(19) . . ?
N4 Ir1 C2 93.7(2) . . ?
C1 Ir1 C2 38.4(2) . . ?
C5 Ir1 C2 81.9(2) . . ?
N1 Ir1 C6 92.85(15) . . ?
N4 Ir1 C6 161.11(17) . . ?
C1 Ir1 C6 81.46(19) . . ?
C5 Ir1 C6 38.61(19) . . ?
C2 Ir1 C6 90.2(2) . . ?
C9 N1 N2 105.0(3) . . ?
C9 N1 Ir1 134.2(3) . . ?
N2 N1 Ir1 120.4(2) . . ?
C11 N2 N1 111.4(3) . . ?
C11 N2 C12 128.5(4) . . ?
N1 N2 C12 119.4(3) . . ?
N4 N3 C13 110.9(4) . . ?
N4 N3 C12 119.5(3) . . ?
C13 N3 C12 129.5(4) . . ?
C15 N4 N3 105.4(4) . . ?
C15 N4 Ir1 133.1(3) . . ?
N3 N4 Ir1 121.2(3) . . ?
C2 C1 C8 125.4(5) . . ?
C2 C1 Ir1 71.1(3) . . ?
C8 C1 Ir1 111.1(3) . . ?
C2 C1 H1 117.3 . . ?
C8 C1 H1 117.3 . . ?
Ir1 C1 H1 87.7 . . ?
C1 C2 C3 122.9(6) . . ?
C1 C2 Ir1 70.5(3) . . ?
C3 C2 Ir1 112.9(4) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
Ir1 C2 H2 86.7 . . ?
C2 C3 C4 112.5(4) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C3 112.8(4) . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 124.7(5) . . ?
C6 C5 Ir1 71.5(3) . . ?
C4 C5 Ir1 111.1(4) . . ?
C6 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
Ir1 C5 H5 87.3 . . ?
C5 C6 C7 123.0(4) . . ?
C5 C6 Ir1 69.9(3) . . ?
C7 C6 Ir1 114.2(3) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
Ir1 C6 H6 86.1 . . ?
C6 C7 C8 111.4(4) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C1 C8 C7 112.5(4) . . ?
C1 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C1 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 C10 110.9(4) . . ?
N1 C9 H9 124.5 . . ?
C10 C9 H9 124.5 . . ?
C11 C10 C9 105.3(4) . . ?
C11 C10 H10 127.3 . . ?
C9 C10 H10 127.3 . . ?
N2 C11 C10 107.3(4) . . ?
N2 C11 H11 126.3 . . ?
C10 C11 H11 126.3 . . ?
N2 C12 N3 110.5(3) . . ?
N2 C12 H12A 109.6 . . ?
N3 C12 H12A 109.6 . . ?
N2 C12 H12B 109.6 . . ?
N3 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 N3 107.3(5) . . ?
C14 C13 H13 126.4 . . ?
N3 C13 H13 126.4 . . ?
C13 C14 C15 106.4(4) . . ?
C13 C14 H14 126.8 . . ?
C15 C14 H14 126.8 . . ?
N4 C15 C14 110.0(4) . . ?
N4 C15 H15 125.0 . . ?
C14 C15 H15 125.0 . . ?
N8 Ir2 N5 87.16(13) . . ?
N8 Ir2 C16 90.16(17) . . ?
N5 Ir2 C16 154.96(17) . . ?
N8 Ir2 C20 160.67(17) . . ?
N5 Ir2 C20 92.39(15) . . ?
C16 Ir2 C20 98.13(18) . . ?
N8 Ir2 C17 94.91(19) . . ?
N5 Ir2 C17 166.34(18) . . ?
C16 Ir2 C17 38.7(2) . . ?
C20 Ir2 C17 81.2(2) . . ?
N8 Ir2 C21 160.68(16) . . ?
N5 Ir2 C21 93.06(14) . . ?
C16 Ir2 C21 81.50(17) . . ?
C20 Ir2 C21 38.66(17) . . ?
C17 Ir2 C21 89.43(19) . . ?
C24 N5 N6 104.9(3) . . ?
C24 N5 Ir2 134.3(3) . . ?
N6 N5 Ir2 120.7(2) . . ?
C26 N6 N5 111.1(3) . . ?
C26 N6 C27 129.3(4) . . ?
N5 N6 C27 119.1(3) . . ?
C28 N7 N8 111.1(4) . . ?
C28 N7 C27 130.0(4) . . ?
N8 N7 C27 118.8(3) . . ?
C30 N8 N7 104.8(4) . . ?
C30 N8 Ir2 133.5(3) . . ?
N7 N8 Ir2 121.4(3) . . ?
C17 C16 C23 123.9(5) . . ?
C17 C16 Ir2 71.2(3) . . ?
C23 C16 Ir2 111.0(3) . . ?
C17 C16 H16 118.1 . . ?
C23 C16 H16 118.1 . . ?
Ir2 C16 H16 87.8 . . ?
C16 C17 C18 124.4(5) . . ?
C16 C17 Ir2 70.2(3) . . ?
C18 C17 Ir2 113.5(4) . . ?
C16 C17 H17 117.8 . . ?
C18 C17 H17 117.8 . . ?
Ir2 C17 H17 86.3 . . ?
C17 C18 C19 112.5(4) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 112.7(4) . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 124.3(4) . . ?
C21 C20 Ir2 71.4(2) . . ?
C19 C20 Ir2 111.4(3) . . ?
C21 C20 H20 117.8 . . ?
C19 C20 H20 117.8 . . ?
Ir2 C20 H20 87.1 . . ?
C20 C21 C22 123.2(4) . . ?
C20 C21 Ir2 69.9(2) . . ?
C22 C21 Ir2 113.8(3) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
Ir2 C21 H21 86.3 . . ?
C21 C22 C23 111.4(4) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C16 C23 C22 113.0(4) . . ?
C16 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C16 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N5 C24 C25 111.1(4) . . ?
N5 C24 H24 124.4 . . ?
C25 C24 H24 124.4 . . ?
C26 C25 C24 105.1(4) . . ?
C26 C25 H25 127.4 . . ?
C24 C25 H25 127.4 . . ?
N6 C26 C25 107.8(4) . . ?
N6 C26 H26 126.1 . . ?
C25 C26 H26 126.1 . . ?
N6 C27 N7 110.9(3) . . ?
N6 C27 H27A 109.5 . . ?
N7 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
N7 C27 H27B 109.5 . . ?
H27A C27 H27B 108.0 . . ?
N7 C28 C29 107.6(5) . . ?
N7 C28 H28 126.2 . . ?
C29 C28 H28 126.2 . . ?
C28 C29 C30 105.6(4) . . ?
C28 C29 H29 127.2 . . ?
C30 C29 H29 127.2 . . ?
N8 C30 C29 110.9(5) . . ?
N8 C30 H30 124.5 . . ?
C29 C30 H30 124.5 . . ?
C39 B1 C55 107.5(3) . . ?
C39 B1 C31 110.5(3) . . ?
C55 B1 C31 110.3(3) . . ?
C39 B1 C47 110.2(3) . . ?
C55 B1 C47 110.3(3) . . ?
C31 B1 C47 108.1(3) . . ?
C32 C31 C36 115.7(3) . . ?
C32 C31 B1 123.2(3) . . ?
C36 C31 B1 120.9(3) . . ?
C33 C32 C31 122.1(3) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 C37 120.7(3) . . ?
C32 C33 C37 118.3(3) . . ?
C33 C34 C35 117.8(3) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
C36 C35 C34 121.1(3) . . ?
C36 C35 C38 120.4(3) . . ?
C34 C35 C38 118.4(3) . . ?
C35 C36 C31 122.2(3) . . ?
C35 C36 H36 118.9 . . ?
C31 C36 H36 118.9 . . ?
F37A C37 F37C 108.0(3) . . ?
F37A C37 F37B 106.4(4) . . ?
F37C C37 F37B 106.1(3) . . ?
F37A C37 C33 112.9(3) . . ?
F37C C37 C33 112.7(3) . . ?
F37B C37 C33 110.3(3) . . ?
F38B C38 F38A 107.7(4) . . ?
F38B C38 F38C 105.8(4) . . ?
F38A C38 F38C 105.7(4) . . ?
F38B C38 C35 111.9(4) . . ?
F38A C38 C35 113.0(3) . . ?
F38C C38 C35 112.4(4) . . ?
C44 C39 C40 115.8(3) . . ?
C44 C39 B1 124.7(3) . . ?
C40 C39 B1 119.5(3) . . ?
C41 C40 C39 121.9(3) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C41 C42 121.3(3) . . ?
C40 C41 C45 120.0(3) . . ?
C42 C41 C45 118.7(3) . . ?
C41 C42 C43 117.8(3) . . ?
C41 C42 H42 121.1 . . ?
C43 C42 H42 121.1 . . ?
C42 C43 C44 121.2(3) . . ?
C42 C43 C46 118.8(3) . . ?
C44 C43 C46 120.0(3) . . ?
C43 C44 C39 122.0(3) . . ?
C43 C44 H44 119.0 . . ?
C39 C44 H44 119.0 . . ?
F45B C45 F45A 107.5(3) . . ?
F45B C45 F45C 107.5(4) . . ?
F45A C45 F45C 106.7(3) . . ?
F45B C45 C41 112.7(4) . . ?
F45A C45 C41 111.7(3) . . ?
F45C C45 C41 110.5(3) . . ?
F46C C46 F46B 107.5(4) . . ?
F46C C46 F46A 105.8(4) . . ?
F46B C46 F46A 104.3(4) . . ?
F46C C46 C43 112.8(4) . . ?
F46B C46 C43 112.9(3) . . ?
F46A C46 C43 112.9(3) . . ?
C48 C47 C52 115.3(3) . . ?
C48 C47 B1 124.7(3) . . ?
C52 C47 B1 119.9(3) . . ?
C47 C48 C49 122.1(3) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 H48 119.0 . . ?
C50 C49 C48 121.3(3) . . ?
C50 C49 C53 119.9(3) . . ?
C48 C49 C53 118.7(4) . . ?
C51 C50 C49 117.8(3) . . ?
C51 C50 H50 121.1 . . ?
C49 C50 H50 121.1 . . ?
C50 C51 C52 121.1(4) . . ?
C50 C51 C54 120.6(3) . . ?
C52 C51 C54 118.3(4) . . ?
C51 C52 C47 122.3(3) . . ?
C51 C52 H52 118.8 . . ?
C47 C52 H52 118.8 . . ?
F53A C53 F53B 106.9(4) . . ?
F53A C53 F53C 105.2(4) . . ?
F53B C53 F53C 105.3(4) . . ?
F53A C53 C49 114.3(4) . . ?
F53B C53 C49 111.8(3) . . ?
F53C C53 C49 112.7(4) . . ?
F54B C54 F54A 107.2(4) . . ?
F54B C54 F54C 106.1(4) . . ?
F54A C54 F54C 105.1(4) . . ?
F54B C54 C51 112.3(4) . . ?
F54A C54 C51 113.5(4) . . ?
F54C C54 C51 112.1(4) . . ?
C56 C55 C60 116.0(3) . . ?
C56 C55 B1 124.5(3) . . ?
C60 C55 B1 119.5(3) . . ?
C55 C56 C57 122.0(4) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 H56 119.0 . . ?
C58 C57 C56 121.2(4) . . ?
C58 C57 C61 119.4(4) . . ?
C56 C57 C61 119.2(4) . . ?
C57 C58 C59A 117.8(4) . . ?
C57 C58 H58 121.1 . . ?
C59A C58 H58 121.1 . . ?
C59A C60 C55 121.6(4) . . ?
C59A C60 H60 119.2 . . ?
C55 C60 H60 119.2 . . ?
F61C C61 F61B 106.1(4) . . ?
F61C C61 F61A 106.0(4) . . ?
F61B C61 F61A 106.8(4) . . ?
F61C C61 C57 113.0(3) . . ?
F61B C61 C57 113.1(4) . . ?
F61A C61 C57 111.4(4) . . ?
C58 C59A C60 121.4(4) . . ?
C58 C59A C62A 121.9(3) . . ?
C60 C59A C62A 116.6(3) . . ?
F62A C62A F62B 112.4 . . ?
F62A C62A F62C 97.2 . . ?
F62B C62A F62C 102.9 . . ?
F62A C62A C59A 115.3(2) . . ?
F62B C62A C59A 114.7(2) . . ?
F62C C62A C59A 112.4(2) . . ?
F62E C62B F62F 101.2 . . ?
F62E C62B F62D 103.3 . . ?
F62F C62B F62D 110.3 . . ?
C79 B2 C63 107.5(3) . . ?
C79 B2 C71 110.6(3) . . ?
C63 B2 C71 110.3(3) . . ?
C79 B2 C87 110.1(3) . . ?
C63 B2 C87 110.0(3) . . ?
C71 B2 C87 108.4(3) . . ?
C64 C63 C68 115.6(3) . . ?
C64 C63 B2 119.6(3) . . ?
C68 C63 B2 124.7(3) . . ?
C65 C64 C63 122.3(3) . . ?
C65 C64 H64 118.8 . . ?
C63 C64 H64 118.8 . . ?
C64 C65 C66 121.4(3) . . ?
C64 C65 C69 119.9(3) . . ?
C66 C65 C69 118.7(3) . . ?
C67A C66 C65 117.1(3) . . ?
C67A C66 H66 121.4 . . ?
C65 C66 H66 121.4 . . ?
C67A C68 C63 121.5(3) . . ?
C67A C68 H68 119.3 . . ?
C63 C68 H68 119.3 . . ?
F69C C69 F69B 108.1(4) . . ?
F69C C69 F69A 106.8(3) . . ?
F69B C69 F69A 106.6(3) . . ?
F69C C69 C65 112.6(3) . . ?
F69B C69 C65 111.0(3) . . ?
F69A C69 C65 111.4(3) . . ?
C66 C67A C68 122.0(3) . . ?
C66 C67A C70A 118.8(3) . . ?
C68 C67A C70A 119.2(3) . . ?
F70B C70A F70A 107.9 . . ?
F70B C70A F70C 104.7 . . ?
F70A C70A F70C 106.1 . . ?
F70B C70A C67A 114.84(19) . . ?
F70A C70A C67A 111.4(2) . . ?
F70C C70A C67A 111.3(2) . . ?
F70F C70B F70E 101.9 . . ?
F70F C70B F70D 108.0 . . ?
F70E C70B F70D 102.4 . . ?
C72 C71 C76 115.2(3) . . ?
C72 C71 B2 125.1(3) . . ?
C76 C71 B2 119.6(3) . . ?
C73A C72 C71 122.3(4) . . ?
C73A C72 H72 118.9 . . ?
C71 C72 H72 118.9 . . ?
C75 C74 C73A 117.8(3) . . ?
C75 C74 H74 121.1 . . ?
C73A C74 H74 121.1 . . ?
C74 C75 C76 120.9(3) . . ?
C74 C75 C78 120.3(3) . . ?
C76 C75 C78 118.7(3) . . ?
C75 C76 C71 122.6(3) . . ?
C75 C76 H76 118.7 . . ?
C71 C76 H76 118.7 . . ?
C74 C73A C72 121.1(3) . . ?
C74 C73A C77A 118.7(4) . . ?
C72 C73A C77A 120.0(4) . . ?
F77B C77A F77A 110.5 . . ?
F77B C77A F77C 96.9 . . ?
F77A C77A F77C 102.1 . . ?
F77B C77A C73A 114.6(2) . . ?
F77A C77A C73A 117.6(3) . . ?
F77C C77A C73A 112.4(3) . . ?
F77D C77B F77F 105.0 . . ?
F77D C77B F77E 104.5 . . ?
F77F C77B F77E 110.0 . . ?
F78B C78 F78A 107.1(4) . . ?
F78B C78 F78C 105.8(4) . . ?
F78A C78 F78C 105.7(4) . . ?
F78B C78 C75 112.3(4) . . ?
F78A C78 C75 113.7(4) . . ?
F78C C78 C75 111.7(4) . . ?
C80 C79 C84 115.8(3) . . ?
C80 C79 B2 124.5(3) . . ?
C84 C79 B2 119.7(3) . . ?
C81 C80 C79 121.8(3) . . ?
C81 C80 H80 119.1 . . ?
C79 C80 H80 119.1 . . ?
C82 C81 C80 121.4(4) . . ?
C82 C81 C85 119.5(3) . . ?
C80 C81 C85 118.9(3) . . ?
C81 C82 C83 117.4(3) . . ?
C81 C82 H82 121.3 . . ?
C83 C82 H82 121.3 . . ?
C84 C83 C82 121.3(3) . . ?
C84 C83 C86 118.3(4) . . ?
C82 C83 C86 120.4(3) . . ?
C83 C84 C79 122.3(4) . . ?
C83 C84 H84 118.9 . . ?
C79 C84 H84 118.9 . . ?
F85B C85 F85A 106.4(4) . . ?
F85B C85 F85C 105.9(3) . . ?
F85A C85 F85C 106.5(3) . . ?
F85B C85 C81 113.1(3) . . ?
F85A C85 C81 113.2(3) . . ?
F85C C85 C81 111.2(4) . . ?
F86A C86 F86C 112.3(4) . . ?
F86A C86 F86B 100.9(4) . . ?
F86C C86 F86B 103.8(4) . . ?
F86A C86 C83 113.7(3) . . ?
F86C C86 C83 113.8(4) . . ?
F86B C86 C83 111.0(4) . . ?
C88 C87 C92 116.0(3) . . ?
C88 C87 B2 123.9(3) . . ?
C92 C87 B2 120.0(3) . . ?
C87 C88 C89 121.9(4) . . ?
C87 C88 H88 119.0 . . ?
C89 C88 H88 119.0 . . ?
C90 C89 C88 121.3(4) . . ?
C90 C89 C93 121.0(4) . . ?
C88 C89 C93 117.7(4) . . ?
C89 C90 C91A 117.9(4) . . ?
C89 C90 H90 121.1 . . ?
C91A C90 H90 121.1 . . ?
C91A C92 C87 121.8(4) . . ?
C91A C92 H92 119.1 . . ?
C87 C92 H92 119.1 . . ?
F93B C93 F93C 107.6(4) . . ?
F93B C93 F93A 106.4(4) . . ?
F93C C93 F93A 105.6(4) . . ?
F93B C93 C89 113.1(3) . . ?
F93C C93 C89 113.3(4) . . ?
F93A C93 C89 110.3(4) . . ?
C90 C91A C92 121.0(4) . . ?
C90 C91A C94A 115.1(3) . . ?
C92 C91A C94A 123.9(4) . . ?
F94A C94A F94B 113.8 . . ?
F94A C94A F94C 104.2 . . ?
F94B C94A F94C 103.4 . . ?
F94A C94A C91A 109.2(2) . . ?
F94B C94A C91A 110.9(2) . . ?
F94C C94A C91A 115.3(2) . . ?
F94E C94B F94D 109.1 . . ?
F94E C94B F94F 97.9 . . ?
F94D C94B F94F 97.7 . . ?
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 N1 2.084(3) . ?
Ir1 N4 2.093(4) . ?
Ir1 C1 2.117(4) . ?
Ir1 C5 2.118(4) . ?
Ir1 C2 2.125(5) . ?
Ir1 C6 2.139(5) . ?
N1 C9 1.337(5) . ?
N1 N2 1.370(4) . ?
N2 C11 1.345(5) . ?
N2 C12 1.447(5) . ?
N3 N4 1.350(5) . ?
N3 C13 1.361(5) . ?
N3 C12 1.449(5) . ?
N4 C15 1.346(5) . ?
C1 C2 1.394(8) . ?
C1 C8 1.532(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.524(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.526(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.500(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.407(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.521(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.535(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.399(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.348(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
Ir2 N8 2.068(4) . ?
Ir2 N5 2.086(3) . ?
Ir2 C16 2.125(4) . ?
Ir2 C20 2.126(4) . ?
Ir2 C17 2.138(4) . ?
Ir2 C21 2.146(4) . ?
N5 C24 1.339(5) . ?
N5 N6 1.366(4) . ?
N6 C26 1.346(5) . ?
N6 C27 1.442(5) . ?
N7 C28 1.351(5) . ?
N7 N8 1.364(5) . ?
N7 C27 1.449(6) . ?
N8 C30 1.345(5) . ?
C16 C17 1.412(7) . ?
C16 C23 1.517(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.517(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.523(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.510(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.414(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.521(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.541(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.395(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.363(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
B1 C39 1.635(5) . ?
B1 C55 1.642(5) . ?
B1 C31 1.646(5) . ?
B1 C47 1.648(5) . ?
C31 C32 1.402(5) . ?
C31 C36 1.403(5) . ?
C32 C33 1.396(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(5) . ?
C33 C37 1.509(5) . ?
C34 C35 1.392(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(5) . ?
C35 C38 1.505(5) . ?
C36 H36 0.9500 . ?
C37 F37A 1.328(5) . ?
C37 F37C 1.336(5) . ?
C37 F37B 1.344(5) . ?
C38 F38B 1.305(5) . ?
C38 F38A 1.318(4) . ?
C38 F38C 1.337(5) . ?
C39 C44 1.400(5) . ?
C39 C40 1.418(5) . ?
C40 C41 1.389(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(5) . ?
C41 C45 1.515(5) . ?
C42 C43 1.390(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(5) . ?
C43 C46 1.507(5) . ?
C44 H44 0.9500 . ?
C45 F45B 1.321(5) . ?
C45 F45A 1.341(5) . ?
C45 F45C 1.342(5) . ?
C46 F46C 1.301(5) . ?
C46 F46B 1.310(5) . ?
C46 F46A 1.315(5) . ?
C47 C48 1.395(5) . ?
C47 C52 1.413(5) . ?
C48 C49 1.397(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(5) . ?
C49 C53 1.499(5) . ?
C50 C51 1.379(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(5) . ?
C51 C54 1.495(6) . ?
C52 H52 0.9500 . ?
C53 F53A 1.313(5) . ?
C53 F53B 1.321(5) . ?
C53 F53C 1.321(5) . ?
C54 F54B 1.323(5) . ?
C54 F54A 1.326(5) . ?
C54 F54C 1.347(6) . ?
C55 C56 1.402(5) . ?
C55 C60 1.409(5) . ?
C56 C57 1.405(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.382(5) . ?
C57 C61 1.493(6) . ?
C58 C59A 1.393(6) . ?
C58 H58 0.9500 . ?
C60 C59A 1.398(5) . ?
C60 H60 0.9500 . ?
C61 F61C 1.334(5) . ?
C61 F61B 1.335(5) . ?
C61 F61A 1.351(5) . ?
C59A C62A 1.493(4) . ?
C62A F62A 1.3054 . ?
C62A F62B 1.3055 . ?
C62A F62C 1.3063 . ?
C62B F62E 1.3055 . ?
C62B F62F 1.3058 . ?
C62B F62D 1.3058 . ?
B2 C79 1.639(5) . ?
B2 C63 1.640(5) . ?
B2 C71 1.641(5) . ?
B2 C87 1.645(5) . ?
C63 C64 1.408(5) . ?
C63 C68 1.410(5) . ?
C64 C65 1.386(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.393(5) . ?
C65 C69 1.513(5) . ?
C66 C67A 1.387(5) . ?
C66 H66 0.9500 . ?
C68 C67A 1.394(5) . ?
C68 H68 0.9500 . ?
C69 F69C 1.325(5) . ?
C69 F69B 1.335(5) . ?
C69 F69A 1.345(5) . ?
C67A C70A 1.495(4) . ?
C70A F70B 1.3145 . ?
C70A F70A 1.3149 . ?
C70A F70C 1.3149 . ?
C70B F70F 1.3148 . ?
C70B F70E 1.3148 . ?
C70B F70D 1.3150 . ?
C71 C72 1.399(5) . ?
C71 C76 1.409(5) . ?
C72 C73A 1.395(5) . ?
C72 H72 0.9500 . ?
C74 C75 1.383(5) . ?
C74 C73A 1.391(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.392(5) . ?
C75 C78 1.497(6) . ?
C76 H76 0.9500 . ?
C73A C77A 1.498(4) . ?
C77A F77B 1.3216 . ?
C77A F77A 1.3217 . ?
C77A F77C 1.3220 . ?
C77B F77D 1.3216 . ?
C77B F77F 1.3217 . ?
C77B F77E 1.3221 . ?
C78 F78B 1.320(5) . ?
C78 F78A 1.328(5) . ?
C78 F78C 1.355(5) . ?
C79 C80 1.402(5) . ?
C79 C84 1.411(5) . ?
C80 C81 1.401(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.392(5) . ?
C81 C85 1.498(5) . ?
C82 C83 1.394(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.388(5) . ?
C83 C86 1.505(5) . ?
C84 H84 0.9500 . ?
C85 F85B 1.332(5) . ?
C85 F85A 1.339(5) . ?
C85 F85C 1.356(5) . ?
C86 F86A 1.297(5) . ?
C86 F86C 1.302(5) . ?
C86 F86B 1.342(6) . ?
C87 C88 1.396(5) . ?
C87 C92 1.406(5) . ?
C88 C89 1.398(5) . ?
C88 H88 0.9500 . ?
C89 C90 1.379(6) . ?
C89 C93 1.504(6) . ?
C90 C91A 1.390(6) . ?
C90 H90 0.9500 . ?
C92 C91A 1.394(5) . ?
C92 H92 0.9500 . ?
C93 F93B 1.326(5) . ?
C93 F93C 1.333(5) . ?
C93 F93A 1.351(6) . ?
C91A C94A 1.492(4) . ?
C94A F94A 1.2982 . ?
C94A F94B 1.2983 . ?
C94A F94C 1.3003 . ?
C94B F94E 1.2986 . ?
C94B F94D 1.2989 . ?
C94B F94F 1.3003 . ?
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
N4 Ir1 N1 C9 -145.0(4) . . . . ?
C1 Ir1 N1 C9 129.8(5) . . . . ?
C5 Ir1 N1 C9 15.3(4) . . . . ?
C2 Ir1 N1 C9 -49.2(10) . . . . ?
C6 Ir1 N1 C9 53.9(4) . . . . ?
N4 Ir1 N1 N2 27.9(3) . . . . ?
C1 Ir1 N1 N2 -57.3(5) . . . . ?
C5 Ir1 N1 N2 -171.8(3) . . . . ?
C2 Ir1 N1 N2 123.7(8) . . . . ?
C6 Ir1 N1 N2 -133.2(3) . . . . ?
C9 N1 N2 C11 -2.1(4) . . . . ?
Ir1 N1 N2 C11 -176.8(3) . . . . ?
C9 N1 N2 C12 -172.7(3) . . . . ?
Ir1 N1 N2 C12 12.6(5) . . . . ?
C13 N3 N4 C15 1.1(5) . . . . ?
C12 N3 N4 C15 176.6(4) . . . . ?
C13 N3 N4 Ir1 175.8(3) . . . . ?
C12 N3 N4 Ir1 -8.7(5) . . . . ?
N1 Ir1 N4 C15 142.9(4) . . . . ?
C1 Ir1 N4 C15 -62.1(4) . . . . ?
C5 Ir1 N4 C15 52.4(7) . . . . ?
C2 Ir1 N4 C15 -23.9(5) . . . . ?
C6 Ir1 N4 C15 -125.5(6) . . . . ?
N1 Ir1 N4 N3 -30.1(3) . . . . ?
C1 Ir1 N4 N3 124.9(3) . . . . ?
C5 Ir1 N4 N3 -120.6(5) . . . . ?
C2 Ir1 N4 N3 163.1(3) . . . . ?
C6 Ir1 N4 N3 61.5(6) . . . . ?
N1 Ir1 C1 C2 -179.6(4) . . . . ?
N4 Ir1 C1 C2 95.7(4) . . . . ?
C5 Ir1 C1 C2 -66.2(4) . . . . ?
C6 Ir1 C1 C2 -101.3(4) . . . . ?
N1 Ir1 C1 C8 -58.0(6) . . . . ?
N4 Ir1 C1 C8 -142.6(3) . . . . ?
C5 Ir1 C1 C8 55.4(4) . . . . ?
C2 Ir1 C1 C8 121.6(5) . . . . ?
C6 Ir1 C1 C8 20.3(3) . . . . ?
C8 C1 C2 C3 2.3(8) . . . . ?
Ir1 C1 C2 C3 105.2(5) . . . . ?
C8 C1 C2 Ir1 -102.9(5) . . . . ?
N1 Ir1 C2 C1 179.3(7) . . . . ?
N4 Ir1 C2 C1 -85.6(3) . . . . ?
C5 Ir1 C2 C1 113.7(4) . . . . ?
C6 Ir1 C2 C1 75.9(3) . . . . ?
N1 Ir1 C2 C3 60.9(11) . . . . ?
N4 Ir1 C2 C3 156.0(5) . . . . ?
C1 Ir1 C2 C3 -118.4(6) . . . . ?
C5 Ir1 C2 C3 -4.7(5) . . . . ?
C6 Ir1 C2 C3 -42.5(5) . . . . ?
C1 C2 C3 C4 -92.6(7) . . . . ?
Ir1 C2 C3 C4 -11.7(7) . . . . ?
C2 C3 C4 C5 29.2(8) . . . . ?
C3 C4 C5 C6 48.9(8) . . . . ?
C3 C4 C5 Ir1 -32.7(7) . . . . ?
N1 Ir1 C5 C6 91.5(3) . . . . ?
N4 Ir1 C5 C6 -178.9(4) . . . . ?
C1 Ir1 C5 C6 -65.6(3) . . . . ?
C2 Ir1 C5 C6 -100.6(3) . . . . ?
N1 Ir1 C5 C4 -147.5(4) . . . . ?
N4 Ir1 C5 C4 -57.9(7) . . . . ?
C1 Ir1 C5 C4 55.4(4) . . . . ?
C2 Ir1 C5 C4 20.4(4) . . . . ?
C6 Ir1 C5 C4 121.0(5) . . . . ?
C4 C5 C6 C7 3.1(8) . . . . ?
Ir1 C5 C6 C7 106.4(4) . . . . ?
C4 C5 C6 Ir1 -103.3(5) . . . . ?
N1 Ir1 C6 C5 -90.4(3) . . . . ?
N4 Ir1 C6 C5 178.9(4) . . . . ?
C1 Ir1 C6 C5 114.2(3) . . . . ?
C2 Ir1 C6 C5 76.7(3) . . . . ?
N1 Ir1 C6 C7 151.5(4) . . . . ?
N4 Ir1 C6 C7 60.7(7) . . . . ?
C1 Ir1 C6 C7 -3.9(4) . . . . ?
C5 Ir1 C6 C7 -118.1(5) . . . . ?
C2 Ir1 C6 C7 -41.4(4) . . . . ?
C5 C6 C7 C8 -94.2(6) . . . . ?
Ir1 C6 C7 C8 -13.3(6) . . . . ?
C2 C1 C8 C7 47.5(7) . . . . ?
Ir1 C1 C8 C7 -33.8(5) . . . . ?
C6 C7 C8 C1 30.5(6) . . . . ?
N2 N1 C9 C10 2.2(5) . . . . ?
Ir1 N1 C9 C10 175.8(3) . . . . ?
N1 C9 C10 C11 -1.5(5) . . . . ?
N1 N2 C11 C10 1.2(5) . . . . ?
C12 N2 C11 C10 170.7(4) . . . . ?
C9 C10 C11 N2 0.2(5) . . . . ?
C11 N2 C12 N3 125.8(4) . . . . ?
N1 N2 C12 N3 -65.5(5) . . . . ?
N4 N3 C12 N2 63.1(5) . . . . ?
C13 N3 C12 N2 -122.3(5) . . . . ?
N4 N3 C13 C14 -1.0(5) . . . . ?
C12 N3 C13 C14 -176.0(4) . . . . ?
N3 C13 C14 C15 0.5(6) . . . . ?
N3 N4 C15 C14 -0.8(5) . . . . ?
Ir1 N4 C15 C14 -174.6(3) . . . . ?
C13 C14 C15 N4 0.2(6) . . . . ?
N8 Ir2 N5 C24 -144.4(4) . . . . ?
C16 Ir2 N5 C24 131.3(4) . . . . ?
C20 Ir2 N5 C24 16.2(4) . . . . ?
C17 Ir2 N5 C24 -45.3(9) . . . . ?
C21 Ir2 N5 C24 54.9(4) . . . . ?
N8 Ir2 N5 N6 30.6(3) . . . . ?
C16 Ir2 N5 N6 -53.6(5) . . . . ?
C20 Ir2 N5 N6 -168.7(3) . . . . ?
C17 Ir2 N5 N6 129.7(7) . . . . ?
C21 Ir2 N5 N6 -130.0(3) . . . . ?
C24 N5 N6 C26 -2.2(4) . . . . ?
Ir2 N5 N6 C26 -178.5(3) . . . . ?
C24 N5 N6 C27 -174.2(3) . . . . ?
Ir2 N5 N6 C27 9.4(5) . . . . ?
C28 N7 N8 C30 0.9(5) . . . . ?
C27 N7 N8 C30 177.6(4) . . . . ?
C28 N7 N8 Ir2 175.2(3) . . . . ?
C27 N7 N8 Ir2 -8.1(5) . . . . ?
N5 Ir2 N8 C30 141.1(4) . . . . ?
C16 Ir2 N8 C30 -63.8(5) . . . . ?
C20 Ir2 N8 C30 52.0(7) . . . . ?
C17 Ir2 N8 C30 -25.3(5) . . . . ?
C21 Ir2 N8 C30 -127.7(5) . . . . ?
N5 Ir2 N8 N7 -31.2(3) . . . . ?
C16 Ir2 N8 N7 123.8(3) . . . . ?
C20 Ir2 N8 N7 -120.4(5) . . . . ?
C17 Ir2 N8 N7 162.3(3) . . . . ?
C21 Ir2 N8 N7 59.9(6) . . . . ?
N8 Ir2 C16 C17 97.7(3) . . . . ?
N5 Ir2 C16 C17 -178.7(3) . . . . ?
C20 Ir2 C16 C17 -64.8(3) . . . . ?
C21 Ir2 C16 C17 -99.8(3) . . . . ?
N8 Ir2 C16 C23 -142.3(3) . . . . ?
N5 Ir2 C16 C23 -58.7(6) . . . . ?
C20 Ir2 C16 C23 55.2(4) . . . . ?
C17 Ir2 C16 C23 120.0(5) . . . . ?
C21 Ir2 C16 C23 20.2(3) . . . . ?
C23 C16 C17 C18 2.3(7) . . . . ?
Ir2 C16 C17 C18 105.5(5) . . . . ?
C23 C16 C17 Ir2 -103.2(4) . . . . ?
N8 Ir2 C17 C16 -84.1(3) . . . . ?
N5 Ir2 C17 C16 177.7(6) . . . . ?
C20 Ir2 C17 C16 115.0(3) . . . . ?
C21 Ir2 C17 C16 77.0(3) . . . . ?
N8 Ir2 C17 C18 156.1(4) . . . . ?
N5 Ir2 C17 C18 57.9(9) . . . . ?
C16 Ir2 C17 C18 -119.8(5) . . . . ?
C20 Ir2 C17 C18 -4.9(4) . . . . ?
C21 Ir2 C17 C18 -42.8(4) . . . . ?
C16 C17 C18 C19 -92.8(6) . . . . ?
Ir2 C17 C18 C19 -11.4(6) . . . . ?
C17 C18 C19 C20 28.7(7) . . . . ?
C18 C19 C20 C21 49.0(7) . . . . ?
C18 C19 C20 Ir2 -32.6(6) . . . . ?
N8 Ir2 C20 C21 -179.9(4) . . . . ?
N5 Ir2 C20 C21 91.9(3) . . . . ?
C16 Ir2 C20 C21 -65.3(3) . . . . ?
C17 Ir2 C20 C21 -100.2(3) . . . . ?
N8 Ir2 C20 C19 -59.4(6) . . . . ?
N5 Ir2 C20 C19 -147.6(3) . . . . ?
C16 Ir2 C20 C19 55.2(4) . . . . ?
C17 Ir2 C20 C19 20.3(3) . . . . ?
C21 Ir2 C20 C19 120.5(4) . . . . ?
C19 C20 C21 C22 2.3(7) . . . . ?
Ir2 C20 C21 C22 106.0(4) . . . . ?
C19 C20 C21 Ir2 -103.7(5) . . . . ?
N8 Ir2 C21 C20 179.9(4) . . . . ?
N5 Ir2 C21 C20 -90.0(3) . . . . ?
C16 Ir2 C21 C20 114.6(3) . . . . ?
C17 Ir2 C21 C20 76.6(3) . . . . ?
N8 Ir2 C21 C22 61.5(6) . . . . ?
N5 Ir2 C21 C22 151.6(3) . . . . ?
C16 Ir2 C21 C22 -3.8(3) . . . . ?
C20 Ir2 C21 C22 -118.4(4) . . . . ?
C17 Ir2 C21 C22 -41.8(3) . . . . ?
C20 C21 C22 C23 -93.9(5) . . . . ?
Ir2 C21 C22 C23 -13.1(5) . . . . ?
C17 C16 C23 C22 47.4(6) . . . . ?
Ir2 C16 C23 C22 -33.5(5) . . . . ?
C21 C22 C23 C16 30.4(5) . . . . ?
N6 N5 C24 C25 2.2(5) . . . . ?
Ir2 N5 C24 C25 177.8(3) . . . . ?
N5 C24 C25 C26 -1.5(5) . . . . ?
N5 N6 C26 C25 1.3(5) . . . . ?
C27 N6 C26 C25 172.3(4) . . . . ?
C24 C25 C26 N6 0.1(5) . . . . ?
C26 N6 C27 N7 125.8(4) . . . . ?
N5 N6 C27 N7 -63.8(5) . . . . ?
C28 N7 C27 N6 -120.9(5) . . . . ?
N8 N7 C27 N6 63.1(5) . . . . ?
N8 N7 C28 C29 -1.2(5) . . . . ?
C27 N7 C28 C29 -177.4(4) . . . . ?
N7 C28 C29 C30 1.0(6) . . . . ?
N7 N8 C30 C29 -0.2(5) . . . . ?
Ir2 N8 C30 C29 -173.5(3) . . . . ?
C28 C29 C30 N8 -0.5(6) . . . . ?
C39 B1 C31 C32 -104.5(4) . . . . ?
C55 B1 C31 C32 14.2(5) . . . . ?
C47 B1 C31 C32 134.8(4) . . . . ?
C39 B1 C31 C36 71.7(4) . . . . ?
C55 B1 C31 C36 -169.6(3) . . . . ?
C47 B1 C31 C36 -49.0(4) . . . . ?
C36 C31 C32 C33 -1.1(6) . . . . ?
B1 C31 C32 C33 175.3(4) . . . . ?
C31 C32 C33 C34 -1.1(6) . . . . ?
C31 C32 C33 C37 177.6(4) . . . . ?
C32 C33 C34 C35 1.7(6) . . . . ?
C37 C33 C34 C35 -176.9(4) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C33 C34 C35 C38 -178.4(4) . . . . ?
C34 C35 C36 C31 -2.2(6) . . . . ?
C38 C35 C36 C31 176.0(4) . . . . ?
C32 C31 C36 C35 2.7(6) . . . . ?
B1 C31 C36 C35 -173.8(4) . . . . ?
C34 C33 C37 F37A -136.7(4) . . . . ?
C32 C33 C37 F37A 44.6(5) . . . . ?
C34 C33 C37 F37C -13.9(6) . . . . ?
C32 C33 C37 F37C 167.3(4) . . . . ?
C34 C33 C37 F37B 104.5(4) . . . . ?
C32 C33 C37 F37B -74.2(5) . . . . ?
C36 C35 C38 F38B -83.1(5) . . . . ?
C34 C35 C38 F38B 95.1(5) . . . . ?
C36 C35 C38 F38A 38.6(6) . . . . ?
C34 C35 C38 F38A -143.2(4) . . . . ?
C36 C35 C38 F38C 158.1(4) . . . . ?
C34 C35 C38 F38C -23.7(6) . . . . ?
C55 B1 C39 C44 -132.9(3) . . . . ?
C31 B1 C39 C44 -12.5(5) . . . . ?
C47 B1 C39 C44 106.8(4) . . . . ?
C55 B1 C39 C40 46.2(4) . . . . ?
C31 B1 C39 C40 166.6(3) . . . . ?
C47 B1 C39 C40 -74.0(4) . . . . ?
C44 C39 C40 C41 -0.9(5) . . . . ?
B1 C39 C40 C41 179.9(3) . . . . ?
C39 C40 C41 C42 0.7(5) . . . . ?
C39 C40 C41 C45 178.1(3) . . . . ?
C40 C41 C42 C43 -0.7(5) . . . . ?
C45 C41 C42 C43 -178.1(3) . . . . ?
C41 C42 C43 C44 0.8(5) . . . . ?
C41 C42 C43 C46 -178.7(3) . . . . ?
C42 C43 C44 C39 -1.0(5) . . . . ?
C46 C43 C44 C39 178.5(3) . . . . ?
C40 C39 C44 C43 1.0(5) . . . . ?
B1 C39 C44 C43 -179.8(3) . . . . ?
C40 C41 C45 F45B 152.4(4) . . . . ?
C42 C41 C45 F45B -30.2(5) . . . . ?
C40 C41 C45 F45A 31.2(5) . . . . ?
C42 C41 C45 F45A -151.3(3) . . . . ?
C40 C41 C45 F45C -87.3(4) . . . . ?
C42 C41 C45 F45C 90.1(4) . . . . ?
C42 C43 C46 F46C 149.9(4) . . . . ?
C44 C43 C46 F46C -29.6(5) . . . . ?
C42 C43 C46 F46B 27.8(5) . . . . ?
C44 C43 C46 F46B -151.8(4) . . . . ?
C42 C43 C46 F46A -90.1(5) . . . . ?
C44 C43 C46 F46A 90.3(5) . . . . ?
C39 B1 C47 C48 13.0(5) . . . . ?
C55 B1 C47 C48 -105.6(4) . . . . ?
C31 B1 C47 C48 133.8(3) . . . . ?
C39 B1 C47 C52 -171.0(3) . . . . ?
C55 B1 C47 C52 70.4(4) . . . . ?
C31 B1 C47 C52 -50.2(4) . . . . ?
C52 C47 C48 C49 -0.7(5) . . . . ?
B1 C47 C48 C49 175.5(3) . . . . ?
C47 C48 C49 C50 -1.1(6) . . . . ?
C47 C48 C49 C53 -178.2(4) . . . . ?
C48 C49 C50 C51 1.2(6) . . . . ?
C53 C49 C50 C51 178.3(4) . . . . ?
C49 C50 C51 C52 0.5(5) . . . . ?
C49 C50 C51 C54 -176.7(4) . . . . ?
C50 C51 C52 C47 -2.3(6) . . . . ?
C54 C51 C52 C47 175.0(4) . . . . ?
C48 C47 C52 C51 2.3(5) . . . . ?
B1 C47 C52 C51 -174.0(3) . . . . ?
C50 C49 C53 F53A 0.4(6) . . . . ?
C48 C49 C53 F53A 177.6(4) . . . . ?
C50 C49 C53 F53B -121.2(4) . . . . ?
C48 C49 C53 F53B 56.0(6) . . . . ?
C50 C49 C53 F53C 120.4(4) . . . . ?
C48 C49 C53 F53C -62.4(5) . . . . ?
C50 C51 C54 F54B 125.6(4) . . . . ?
C52 C51 C54 F54B -51.7(5) . . . . ?
C50 C51 C54 F54A 3.8(6) . . . . ?
C52 C51 C54 F54A -173.5(4) . . . . ?
C50 C51 C54 F54C -115.1(4) . . . . ?
C52 C51 C54 F54C 67.6(5) . . . . ?
C39 B1 C55 C56 -133.6(3) . . . . ?
C31 B1 C55 C56 105.8(4) . . . . ?
C47 B1 C55 C56 -13.4(5) . . . . ?
C39 B1 C55 C60 46.7(4) . . . . ?
C31 B1 C55 C60 -73.9(4) . . . . ?
C47 B1 C55 C60 166.9(3) . . . . ?
C60 C55 C56 C57 0.9(5) . . . . ?
B1 C55 C56 C57 -178.8(3) . . . . ?
C55 C56 C57 C58 -0.1(6) . . . . ?
C55 C56 C57 C61 -175.5(4) . . . . ?
C56 C57 C58 C59A -0.5(6) . . . . ?
C61 C57 C58 C59A 174.9(4) . . . . ?
C56 C55 C60 C59A -1.1(5) . . . . ?
B1 C55 C60 C59A 178.6(3) . . . . ?
C58 C57 C61 F61C 147.2(4) . . . . ?
C56 C57 C61 F61C -37.3(5) . . . . ?
C58 C57 C61 F61B 26.6(6) . . . . ?
C56 C57 C61 F61B -157.9(4) . . . . ?
C58 C57 C61 F61A -93.6(5) . . . . ?
C56 C57 C61 F61A 81.9(5) . . . . ?
C57 C58 C59A C60 0.3(6) . . . . ?
C57 C58 C59A C62A 177.1(4) . . . . ?
C55 C60 C59A C58 0.5(6) . . . . ?
C55 C60 C59A C62A -176.4(3) . . . . ?
C58 C59A C62A F62A 138.3(3) . . . . ?
C60 C59A C62A F62A -44.8(4) . . . . ?
C58 C59A C62A F62B 5.4(4) . . . . ?
C60 C59A C62A F62B -177.7(3) . . . . ?
C58 C59A C62A F62C -111.6(3) . . . . ?
C60 C59A C62A F62C 65.3(4) . . . . ?
C79 B2 C63 C64 45.0(4) . . . . ?
C71 B2 C63 C64 -75.7(4) . . . . ?
C87 B2 C63 C64 164.8(3) . . . . ?
C79 B2 C63 C68 -134.4(3) . . . . ?
C71 B2 C63 C68 104.9(4) . . . . ?
C87 B2 C63 C68 -14.6(5) . . . . ?
C68 C63 C64 C65 0.4(5) . . . . ?
B2 C63 C64 C65 -179.1(3) . . . . ?
C63 C64 C65 C66 -0.2(5) . . . . ?
C63 C64 C65 C69 177.5(3) . . . . ?
C64 C65 C66 C67A -0.4(5) . . . . ?
C69 C65 C66 C67A -178.2(3) . . . . ?
C64 C63 C68 C67A 0.2(5) . . . . ?
B2 C63 C68 C67A 179.6(3) . . . . ?
C64 C65 C69 F69C 151.0(4) . . . . ?
C66 C65 C69 F69C -31.2(5) . . . . ?
C64 C65 C69 F69B -87.7(4) . . . . ?
C66 C65 C69 F69B 90.1(4) . . . . ?
C64 C65 C69 F69A 31.0(5) . . . . ?
C66 C65 C69 F69A -151.2(3) . . . . ?
C65 C66 C67A C68 1.0(5) . . . . ?
C65 C66 C67A C70A -178.1(3) . . . . ?
C63 C68 C67A C66 -0.9(5) . . . . ?
C63 C68 C67A C70A 178.2(3) . . . . ?
C66 C67A C70A F70B -110.3(3) . . . . ?
C68 C67A C70A F70B 70.5(3) . . . . ?
C66 C67A C70A F70A 126.6(3) . . . . ?
C68 C67A C70A F70A -52.6(3) . . . . ?
C66 C67A C70A F70C 8.4(4) . . . . ?
C68 C67A C70A F70C -170.8(2) . . . . ?
C79 B2 C71 C72 -106.5(4) . . . . ?
C63 B2 C71 C72 12.2(5) . . . . ?
C87 B2 C71 C72 132.7(4) . . . . ?
C79 B2 C71 C76 70.1(4) . . . . ?
C63 B2 C71 C76 -171.2(3) . . . . ?
C87 B2 C71 C76 -50.7(4) . . . . ?
C76 C71 C72 C73A -1.3(5) . . . . ?
B2 C71 C72 C73A 175.4(3) . . . . ?
C73A C74 C75 C76 0.1(5) . . . . ?
C73A C74 C75 C78 -175.7(4) . . . . ?
C74 C75 C76 C71 -2.2(6) . . . . ?
C78 C75 C76 C71 173.6(4) . . . . ?
C72 C71 C76 C75 2.8(5) . . . . ?
B2 C71 C76 C75 -174.2(3) . . . . ?
C75 C74 C73A C72 1.4(6) . . . . ?
C75 C74 C73A C77A -173.0(4) . . . . ?
C71 C72 C73A C74 -0.7(6) . . . . ?
C71 C72 C73A C77A 173.6(4) . . . . ?
C74 C73A C77A F77B -159.5(3) . . . . ?
C72 C73A C77A F77B 26.1(4) . . . . ?
C74 C73A C77A F77A -27.0(4) . . . . ?
C72 C73A C77A F77A 158.6(3) . . . . ?
C74 C73A C77A F77C 91.2(4) . . . . ?
C72 C73A C77A F77C -83.2(4) . . . . ?
C74 C75 C78 F78B 118.1(4) . . . . ?
C76 C75 C78 F78B -57.7(5) . . . . ?
C74 C75 C78 F78A -3.6(6) . . . . ?
C76 C75 C78 F78A -179.5(4) . . . . ?
C74 C75 C78 F78C -123.2(4) . . . . ?
C76 C75 C78 F78C 61.0(5) . . . . ?
C63 B2 C79 C80 -132.0(4) . . . . ?
C71 B2 C79 C80 -11.6(5) . . . . ?
C87 B2 C79 C80 108.2(4) . . . . ?
C63 B2 C79 C84 48.6(4) . . . . ?
C71 B2 C79 C84 169.0(3) . . . . ?
C87 B2 C79 C84 -71.2(4) . . . . ?
C84 C79 C80 C81 0.8(5) . . . . ?
B2 C79 C80 C81 -178.6(3) . . . . ?
C79 C80 C81 C82 0.1(6) . . . . ?
C79 C80 C81 C85 -175.9(3) . . . . ?
C80 C81 C82 C83 -0.7(6) . . . . ?
C85 C81 C82 C83 175.3(4) . . . . ?
C81 C82 C83 C84 0.4(6) . . . . ?
C81 C82 C83 C86 178.8(4) . . . . ?
C82 C83 C84 C79 0.6(6) . . . . ?
C86 C83 C84 C79 -177.8(4) . . . . ?
C80 C79 C84 C83 -1.2(5) . . . . ?
B2 C79 C84 C83 178.3(3) . . . . ?
C82 C81 C85 F85B 144.8(4) . . . . ?
C80 C81 C85 F85B -39.1(5) . . . . ?
C82 C81 C85 F85A 23.7(6) . . . . ?
C80 C81 C85 F85A -160.2(4) . . . . ?
C82 C81 C85 F85C -96.2(4) . . . . ?
C80 C81 C85 F85C 79.9(5) . . . . ?
C84 C83 C86 F86A -46.1(6) . . . . ?
C82 C83 C86 F86A 135.5(4) . . . . ?
C84 C83 C86 F86C -176.5(4) . . . . ?
C82 C83 C86 F86C 5.1(6) . . . . ?
C84 C83 C86 F86B 66.8(5) . . . . ?
C82 C83 C86 F86B -111.6(4) . . . . ?
C79 B2 C87 C88 12.3(5) . . . . ?
C63 B2 C87 C88 -106.0(4) . . . . ?
C71 B2 C87 C88 133.4(4) . . . . ?
C79 B2 C87 C92 -171.0(3) . . . . ?
C63 B2 C87 C92 70.7(4) . . . . ?
C71 B2 C87 C92 -49.9(4) . . . . ?
C92 C87 C88 C89 -2.3(6) . . . . ?
B2 C87 C88 C89 174.6(4) . . . . ?
C87 C88 C89 C90 0.2(6) . . . . ?
C87 C88 C89 C93 177.7(4) . . . . ?
C88 C89 C90 C91A 1.2(6) . . . . ?
C93 C89 C90 C91A -176.2(4) . . . . ?
C88 C87 C92 C91A 3.1(6) . . . . ?
B2 C87 C92 C91A -173.8(4) . . . . ?
C90 C89 C93 F93B -137.6(4) . . . . ?
C88 C89 C93 F93B 44.9(6) . . . . ?
C90 C89 C93 F93C -14.8(6) . . . . ?
C88 C89 C93 F93C 167.7(4) . . . . ?
C90 C89 C93 F93A 103.3(5) . . . . ?
C88 C89 C93 F93A -74.2(5) . . . . ?
C89 C90 C91A C92 -0.3(6) . . . . ?
C89 C90 C91A C94A 178.5(4) . . . . ?
C87 C92 C91A C90 -1.9(6) . . . . ?
C87 C92 C91A C94A 179.3(4) . . . . ?
C90 C91A C94A F94A 91.5(4) . . . . ?
C92 C91A C94A F94A -89.7(4) . . . . ?
C90 C91A C94A F94B -142.3(3) . . . . ?
C92 C91A C94A F94B 36.5(5) . . . . ?
C90 C91A C94A F94C -25.3(4) . . . . ?
C92 C91A C94A F94C 153.5(3) . . . . ?
loop_
_cod_related_entry_id
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1 PubChem 139148998
