#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/60/7016078.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_7016078
loop_
_publ_author_name
'Kläring, Paul'
'Pahl, Stefanie'
'Braun, Thomas'
'Penner, Anna'
_publ_section_title
;
 Facile oxidative addition of water at iridium: reactivity of
 trans-[Ir(4-C(5)NF(4))(H)(OH)(PiPr(3))(2)] towards CO(2) and NH(3).
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6785
_journal_page_last               6791
_journal_paper_doi               10.1039/c1dt10173k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '4(C24 H44 F4 Ir N O3 P2), 5(C7 H8)'
_chemical_formula_sum            'C131 H216 F16 Ir4 N4 O12 P8'
_chemical_formula_weight         3359.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.9110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.4793(3)
_cell_length_b                   29.9800(6)
_cell_length_c                   17.1589(3)
_cell_measurement_reflns_used    177314
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.01
_cell_volume                     7162.4(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'PLATON, 1990'
_computing_publication_material  'PLATON, 1990'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Stoe IPDS-2t diffractometer'
_diffrn_measurement_method       'ω-rotation,ω-incr.=1°,319 exposures'
_diffrn_radiation_collimation    '0.5 mm diameter monocapillary'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'long fine focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            197025
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.871
_exptl_absorpt_correction_T_max  0.4697
_exptl_absorpt_correction_T_min  0.4104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
The crystal faces were indexed by microscope on the diffractometer. After
that a numerical absorption correction basing on a Gaussian algorithsm
was applied, which is implemented in the X-RED program (Stoe, 2002).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.844
_refine_diff_density_min         -2.047
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         19347
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+38.0375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                17150
_reflns_number_total             19347
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c1dt10173k.txt
_cod_data_source_block           test_h_compound5Tol
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7016078
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1045(3) 0.20945(15) 0.6801(3) 0.0227(9) Uani 1 1 d . . .
C2 C -0.0461(4) 0.24663(16) 0.7163(3) 0.0280(10) Uani 1 1 d . . .
C3 C -0.0674(5) 0.28803(18) 0.6781(4) 0.0409(14) Uani 1 1 d . . .
C4 C -0.2014(4) 0.2631(2) 0.5716(4) 0.0391(14) Uani 1 1 d . . .
C5 C -0.1859(4) 0.22076(18) 0.6058(3) 0.0290(10) Uani 1 1 d . . .
C6 C -0.2801(3) 0.17578(17) 0.7453(3) 0.0243(9) Uani 1 1 d . . .
H6 H -0.2727 0.2019 0.7125 0.029 Uiso 1 1 calc R . .
C7 C -0.3408(4) 0.1421(2) 0.6759(3) 0.0342(11) Uani 1 1 d . . .
H7A H -0.3616 0.1182 0.7028 0.051 Uiso 1 1 calc R . .
H7B H -0.3024 0.1294 0.6487 0.051 Uiso 1 1 calc R . .
H7C H -0.3973 0.1571 0.6319 0.051 Uiso 1 1 calc R . .
C8 C -0.3375(4) 0.1931(2) 0.7919(3) 0.0381(13) Uani 1 1 d . . .
H8A H -0.3984 0.2056 0.7495 0.057 Uiso 1 1 calc R . .
H8B H -0.3006 0.2164 0.8332 0.057 Uiso 1 1 calc R . .
H8C H -0.3504 0.1686 0.8230 0.057 Uiso 1 1 calc R . .
C9 C -0.1565(3) 0.10246(16) 0.8675(3) 0.0239(9) Uani 1 1 d . . .
H9 H -0.0878 0.0952 0.9057 0.029 Uiso 1 1 calc R . .
C10 C -0.1951(4) 0.06322(17) 0.8039(3) 0.0308(10) Uani 1 1 d . . .
H10A H -0.1792 0.0351 0.8362 0.046 Uiso 1 1 calc R . .
H10B H -0.1658 0.0637 0.7636 0.046 Uiso 1 1 calc R . .
H10C H -0.2650 0.0658 0.7713 0.046 Uiso 1 1 calc R . .
C11 C -0.2065(4) 0.10357(19) 0.9270(4) 0.0354(12) Uani 1 1 d . . .
H11A H -0.2743 0.1114 0.8932 0.053 Uiso 1 1 calc R . .
H11B H -0.1756 0.1259 0.9725 0.053 Uiso 1 1 calc R . .
H11C H -0.2018 0.0742 0.9535 0.053 Uiso 1 1 calc R . .
C12 C -0.1153(3) 0.19521(17) 0.9077(3) 0.0253(9) Uani 1 1 d . . .
H12 H -0.1636 0.1931 0.9317 0.030 Uiso 1 1 calc R . .
C13 C -0.1138(5) 0.24374(19) 0.8818(4) 0.0415(14) Uani 1 1 d . . .
H13A H -0.1076 0.2633 0.9298 0.062 Uiso 1 1 calc R . .
H13B H -0.1737 0.2506 0.8307 0.062 Uiso 1 1 calc R . .
H13C H -0.0592 0.2485 0.8683 0.062 Uiso 1 1 calc R . .
C14 C -0.0184(4) 0.1826(2) 0.9810(3) 0.0378(13) Uani 1 1 d . . .
H14A H 0.0319 0.1860 0.9613 0.057 Uiso 1 1 calc R . .
H14B H -0.0204 0.1516 0.9981 0.057 Uiso 1 1 calc R . .
H14C H -0.0045 0.2023 1.0307 0.057 Uiso 1 1 calc R . .
C15 C -0.0900(3) 0.14153(17) 0.5223(3) 0.0257(9) Uani 1 1 d . . .
H10 H -0.1132 0.1725 0.5235 0.031 Uiso 1 1 calc R . .
C16 C -0.0488(4) 0.14233(19) 0.4552(3) 0.0338(12) Uani 1 1 d . . .
H16A H -0.0229 0.1129 0.4524 0.051 Uiso 1 1 calc R . .
H16B H 0.0026 0.1646 0.4723 0.051 Uiso 1 1 calc R . .
H16C H -0.0998 0.1501 0.3981 0.051 Uiso 1 1 calc R . .
C17 C -0.1794(4) 0.1120(2) 0.4888(3) 0.0381(13) Uani 1 1 d . . .
H17A H -0.2314 0.1267 0.4395 0.057 Uiso 1 1 calc R . .
H17B H -0.1994 0.1073 0.5351 0.057 Uiso 1 1 calc R . .
H17C H -0.1649 0.0832 0.4703 0.057 Uiso 1 1 calc R . .
C18 C 0.0247(4) 0.06826(16) 0.6459(3) 0.0262(9) Uani 1 1 d . . .
H18 H 0.0770 0.0643 0.7059 0.031 Uiso 1 1 calc R . .
C19 C 0.0664(5) 0.0505(2) 0.5852(4) 0.0394(13) Uani 1 1 d . . .
H19A H 0.0935 0.0207 0.6043 0.059 Uiso 1 1 calc R . .
H19B H 0.1170 0.0707 0.5868 0.059 Uiso 1 1 calc R . .
H19C H 0.0153 0.0488 0.5259 0.059 Uiso 1 1 calc R . .
C20 C -0.0576(4) 0.03821(18) 0.6411(4) 0.0353(11) Uani 1 1 d . . .
H20A H -0.1037 0.0340 0.5804 0.053 Uiso 1 1 calc R . .
H20B H -0.0900 0.0522 0.6727 0.053 Uiso 1 1 calc R . .
H20C H -0.0318 0.0092 0.6671 0.053 Uiso 1 1 calc R . .
C21 C 0.1080(3) 0.15471(17) 0.6439(3) 0.0247(9) Uani 1 1 d . . .
H21 H 0.1195 0.1432 0.5945 0.030 Uiso 1 1 calc R . .
C22 C 0.1001(4) 0.20556(19) 0.6353(4) 0.0374(12) Uani 1 1 d . . .
H22A H 0.1025 0.2184 0.6887 0.056 Uiso 1 1 calc R . .
H22B H 0.0391 0.2136 0.5864 0.056 Uiso 1 1 calc R . .
H22C H 0.1535 0.2172 0.6253 0.056 Uiso 1 1 calc R . .
C23 C 0.1949(4) 0.1417(2) 0.7275(3) 0.0379(13) Uani 1 1 d . . .
H23A H 0.2524 0.1565 0.7297 0.057 Uiso 1 1 calc R . .
H23B H 0.2036 0.1093 0.7290 0.057 Uiso 1 1 calc R . .
H23C H 0.1843 0.1510 0.7774 0.057 Uiso 1 1 calc R . .
C24 C 0.0754(3) 0.11102(15) 0.8677(3) 0.0194(8) Uani 1 1 d . . .
C25 C 0.4798(3) 0.07223(15) 1.1954(3) 0.0203(8) Uani 1 1 d . . .
C26 C 0.5697(3) 0.05923(17) 1.2577(3) 0.0249(9) Uani 1 1 d . . .
C27 C 0.5952(4) 0.01480(19) 1.2756(3) 0.0326(11) Uani 1 1 d . . .
C28 C 0.4523(4) -0.00816(17) 1.1812(4) 0.0335(11) Uani 1 1 d . . .
C29 C 0.4209(4) 0.03532(15) 1.1573(3) 0.0241(9) Uani 1 1 d . . .
C30 C 0.2599(3) 0.12401(18) 1.2430(3) 0.0265(9) Uani 1 1 d . . .
H30 H 0.2516 0.1305 1.2965 0.032 Uiso 1 1 calc R . .
C31 C 0.1758(4) 0.1461(2) 1.1668(4) 0.0403(13) Uani 1 1 d . . .
H31A H 0.1829 0.1414 1.1134 0.060 Uiso 1 1 calc R . .
H31B H 0.1755 0.1782 1.1778 0.060 Uiso 1 1 calc R . .
H31C H 0.1152 0.1329 1.1606 0.060 Uiso 1 1 calc R . .
C32 C 0.2557(4) 0.0737(2) 1.2314(4) 0.0418(13) Uani 1 1 d . . .
H32A H 0.1963 0.0623 1.2313 0.063 Uiso 1 1 calc R . .
H32B H 0.3111 0.0601 1.2790 0.063 Uiso 1 1 calc R . .
H32C H 0.2568 0.0664 1.1762 0.063 Uiso 1 1 calc R . .
C33 C 0.3633(4) 0.20736(17) 1.2696(3) 0.0296(10) Uani 1 1 d . . .
H33 H 0.3119 0.2166 1.2119 0.035 Uiso 1 1 calc R . .
C34 C 0.3260(5) 0.2211(2) 1.3353(4) 0.0411(13) Uani 1 1 d . . .
H34A H 0.3733 0.2129 1.3938 0.062 Uiso 1 1 calc R . .
H34B H 0.2653 0.2057 1.3220 0.062 Uiso 1 1 calc R . .
H34C H 0.3154 0.2534 1.3323 0.062 Uiso 1 1 calc R . .
C35 C 0.4517(5) 0.23518(19) 1.2821(4) 0.0402(13) Uani 1 1 d . . .
H35A H 0.4331 0.2666 1.2693 0.060 Uiso 1 1 calc R . .
H35B H 0.4778 0.2243 1.2428 0.060 Uiso 1 1 calc R . .
H35C H 0.5007 0.2324 1.3421 0.060 Uiso 1 1 calc R . .
C36 C 0.4608(3) 0.12279(18) 1.3668(3) 0.0269(9) Uani 1 1 d . . .
H36 H 0.4780 0.0924 1.3540 0.032 Uiso 1 1 calc R . .
C37 C 0.4193(4) 0.1155(2) 1.4325(3) 0.0383(13) Uani 1 1 d . . .
H37A H 0.4684 0.1021 1.4854 0.058 Uiso 1 1 calc R . .
H37B H 0.3637 0.0955 1.4075 0.058 Uiso 1 1 calc R . .
H37C H 0.3992 0.1442 1.4465 0.058 Uiso 1 1 calc R . .
C38 C 0.5561(4) 0.1481(2) 1.4109(3) 0.0373(13) Uani 1 1 d . . .
H38A H 0.5455 0.1763 1.4342 0.056 Uiso 1 1 calc R . .
H38B H 0.5812 0.1542 1.3685 0.056 Uiso 1 1 calc R . .
H38C H 0.6024 0.1300 1.4582 0.056 Uiso 1 1 calc R . .
C39 C 0.4382(3) 0.13636(17) 0.9520(3) 0.0259(9) Uani 1 1 d . . .
H39 H 0.3922 0.1614 0.9434 0.031 Uiso 1 1 calc R . .
C40 C 0.3762(4) 0.09395(18) 0.9229(3) 0.0328(11) Uani 1 1 d . . .
H40A H 0.3151 0.1010 0.8732 0.049 Uiso 1 1 calc R . .
H40B H 0.3638 0.0828 0.9707 0.049 Uiso 1 1 calc R . .
H40C H 0.4103 0.0711 0.9062 0.049 Uiso 1 1 calc R . .
C41 C 0.4844(4) 0.1464(2) 0.8914(3) 0.0362(12) Uani 1 1 d . . .
H41A H 0.5244 0.1210 0.8913 0.054 Uiso 1 1 calc R . .
H41B H 0.5244 0.1731 0.9115 0.054 Uiso 1 1 calc R . .
H41C H 0.4341 0.1513 0.8326 0.054 Uiso 1 1 calc R . .
C42 C 0.5912(4) 0.18719(16) 1.0893(3) 0.0268(9) Uani 1 1 d . . .
H42 H 0.6281 0.1847 1.0539 0.032 Uiso 1 1 calc R . .
C43 C 0.6654(4) 0.1905(2) 1.1839(3) 0.0352(12) Uani 1 1 d . . .
H43A H 0.7092 0.2153 1.1905 0.053 Uiso 1 1 calc R . .
H43B H 0.7020 0.1626 1.2012 0.053 Uiso 1 1 calc R . .
H43C H 0.6325 0.1957 1.2206 0.053 Uiso 1 1 calc R . .
C44 C 0.5330(5) 0.23023(18) 1.0612(4) 0.0398(13) Uani 1 1 d . . .
H44A H 0.5028 0.2363 1.0998 0.060 Uiso 1 1 calc R . .
H44B H 0.4833 0.2270 1.0016 0.060 Uiso 1 1 calc R . .
H44C H 0.5757 0.2550 1.0642 0.060 Uiso 1 1 calc R . .
C45 C 0.6125(3) 0.09219(15) 1.0916(3) 0.0208(8) Uani 1 1 d . . .
H45 H 0.6455 0.0884 1.1559 0.025 Uiso 1 1 calc R . .
C46 C 0.5713(4) 0.04625(16) 1.0542(3) 0.0271(9) Uani 1 1 d . . .
H46A H 0.5512 0.0462 0.9916 0.041 Uiso 1 1 calc R . .
H46B H 0.5158 0.0398 1.0656 0.041 Uiso 1 1 calc R . .
H46C H 0.6206 0.0234 1.0816 0.041 Uiso 1 1 calc R . .
C47 C 0.6911(3) 0.10403(18) 1.0637(3) 0.0280(10) Uani 1 1 d . . .
H47A H 0.7340 0.0784 1.0738 0.042 Uiso 1 1 calc R . .
H47B H 0.7279 0.1296 1.0974 0.042 Uiso 1 1 calc R . .
H47C H 0.6616 0.1116 1.0019 0.042 Uiso 1 1 calc R . .
C48 C 0.2907(3) 0.17687(15) 1.0332(3) 0.0202(8) Uani 1 1 d . . .
C49 C 0.0425(5) -0.0165(2) 0.9124(4) 0.0426(14) Uani 1 1 d . . .
H49A H 0.0942 -0.0039 0.9648 0.064 Uiso 1 1 calc R . .
H49B H 0.0148 -0.0424 0.9281 0.064 Uiso 1 1 calc R . .
H49C H -0.0074 0.0061 0.8848 0.064 Uiso 1 1 calc R . .
C50 C 0.0824(4) -0.03068(18) 0.8506(3) 0.0305(10) Uani 1 1 d . . .
C51 C 0.1495(4) -0.00457(18) 0.8382(3) 0.0322(11) Uani 1 1 d . . .
H51 H 0.1714 0.0223 0.8704 0.039 Uiso 1 1 calc R . .
C52 C 0.1852(4) -0.01686(19) 0.7799(4) 0.0332(11) Uani 1 1 d . . .
H52 H 0.2303 0.0016 0.7717 0.040 Uiso 1 1 calc R . .
C53 C 0.1545(4) -0.0564(2) 0.7337(3) 0.0351(11) Uani 1 1 d . . .
H53 H 0.1788 -0.0651 0.6939 0.042 Uiso 1 1 calc R . .
C54 C 0.0886(4) -0.0828(2) 0.7458(4) 0.0379(12) Uani 1 1 d . . .
H54 H 0.0674 -0.1098 0.7141 0.046 Uiso 1 1 calc R . .
C55 C 0.0528(4) -0.07018(19) 0.8042(4) 0.0358(11) Uani 1 1 d . . .
H55 H 0.0077 -0.0888 0.8123 0.043 Uiso 1 1 calc R . .
C56 C 0.1858(10) 0.0668(4) 1.4459(9) 0.114(4) Uiso 1 1 d . . .
H56A H 0.2273 0.0534 1.4225 0.170 Uiso 1 1 calc R . .
H56B H 0.1229 0.0734 1.3983 0.170 Uiso 1 1 calc R . .
H56C H 0.1779 0.0459 1.4862 0.170 Uiso 1 1 calc R . .
C57 C 0.2283(6) 0.1069(3) 1.4903(5) 0.0600(18) Uiso 1 1 d . . .
C58 C 0.3020(6) 0.1083(3) 1.5668(5) 0.0613(19) Uiso 1 1 d . . .
H58 H 0.3274 0.0812 1.5971 0.074 Uiso 1 1 calc R . .
C59 C 0.3451(9) 0.1502(4) 1.6056(8) 0.095(3) Uiso 1 1 d . . .
H59 H 0.4001 0.1521 1.6599 0.114 Uiso 1 1 calc R . .
C60 C 0.2994(7) 0.1877(3) 1.5568(6) 0.076(2) Uiso 1 1 d . . .
H60 H 0.3225 0.2167 1.5787 0.092 Uiso 1 1 calc R . .
C61 C 0.2226(7) 0.1834(3) 1.4790(6) 0.074(2) Uiso 1 1 d . . .
H61 H 0.1949 0.2103 1.4491 0.089 Uiso 1 1 calc R . .
C62 C 0.1827(7) 0.1463(3) 1.4404(7) 0.076(2) Uiso 1 1 d . . .
H62 H 0.1290 0.1452 1.3851 0.091 Uiso 1 1 calc R . .
C63 C 0.339(2) 0.5214(8) -0.0778(13) 0.075(9) Uani 0.50 1 d PD A -1
H63A H 0.2962 0.5070 -0.0571 0.113 Uiso 0.50 1 calc PR A -1
H63B H 0.3178 0.5144 -0.1392 0.113 Uiso 0.50 1 calc PR A -1
H63C H 0.3376 0.5538 -0.0704 0.113 Uiso 0.50 1 calc PR A -1
C64 C 0.4378(11) 0.5049(4) -0.0275(7) 0.045(3) Uani 0.50 1 d PD A -1
C65 C 0.4713(13) 0.4929(7) 0.0585(9) 0.042(5) Uani 0.50 1 d PD A -1
H65 H 0.4294 0.4956 0.0855 0.050 Uiso 0.50 1 calc PR A -1
C66 C 0.5637(8) 0.4771(5) 0.1071(7) 0.044(3) Uani 0.50 1 d PD A -1
H66 H 0.5839 0.4687 0.1659 0.053 Uiso 0.50 1 calc PR A -1
C67 C 0.6261(15) 0.4738(9) 0.0697(11) 0.051(6) Uani 0.50 1 d PD A -1
H67 H 0.6901 0.4637 0.1023 0.061 Uiso 0.50 1 calc PR A -1
C68 C 0.5934(10) 0.4854(5) -0.0160(8) 0.055(4) Uani 0.50 1 d PD A -1
H68 H 0.6353 0.4825 -0.0429 0.066 Uiso 0.50 1 calc PR A -1
C69 C 0.5015(12) 0.5011(9) -0.0637(13) 0.052(7) Uani 0.50 1 d PD A -1
H69 H 0.4817 0.5094 -0.1225 0.062 Uiso 0.50 1 calc PR A -1
F1 F 0.0372(2) 0.24247(11) 0.7891(2) 0.0357(7) Uani 1 1 d . . .
F2 F -0.0075(3) 0.32210(12) 0.7154(3) 0.0614(12) Uani 1 1 d . . .
F3 F -0.2796(3) 0.27126(14) 0.4969(2) 0.0535(11) Uani 1 1 d . . .
F4 F -0.2540(2) 0.18999(11) 0.56148(18) 0.0344(7) Uani 1 1 d . . .
F5 F 0.6380(2) 0.08971(11) 1.30197(18) 0.0314(6) Uani 1 1 d . . .
F6 F 0.6841(3) 0.00470(13) 1.3352(2) 0.0466(9) Uani 1 1 d . . .
F7 F 0.3923(3) -0.04187(11) 1.1417(3) 0.0495(9) Uani 1 1 d . . .
F8 F 0.3321(2) 0.04090(11) 1.0924(2) 0.0336(7) Uani 1 1 d . . .
Ir1 Ir -0.064605(11) 0.149096(5) 0.735179(9) 0.01625(4) Uani 1 1 d . . .
H1 H -0.1525 0.1470 0.6635 0.024 Uiso 1 1 d R . .
Ir2 Ir 0.434630(11) 0.134317(5) 1.155057(10) 0.01632(4) Uani 1 1 d . . .
H2 H 0.5235 0.1342 1.2257 0.024 Uiso 1 1 d R . .
N1 N 0.5382(4) -0.01904(16) 1.2389(3) 0.0390(11) Uani 1 1 d . . .
N2 N -0.1448(4) 0.29734(17) 0.6055(4) 0.0450(14) Uani 1 1 d . . .
O1 O 0.0035(2) 0.09100(10) 0.81243(19) 0.0210(6) Uani 1 1 d . . .
O2 O 0.0861(2) 0.15268(11) 0.85805(19) 0.0217(6) Uani 1 1 d . . .
O3 O 0.1362(2) 0.08841(11) 0.9345(2) 0.0263(7) Uani 1 1 d . . .
H3 H 0.1809 0.1053 0.9666 0.040 Uiso 1 1 calc R . .
O4 O 0.3633(2) 0.19606(11) 1.0910(2) 0.0217(6) Uani 1 1 d . . .
O5 O 0.2841(2) 0.13454(10) 1.0355(2) 0.0214(6) Uani 1 1 d . . .
O6 O 0.2251(2) 0.20161(11) 0.9730(2) 0.0278(7) Uani 1 1 d . . .
H6A H 0.1809 0.1852 0.9386 0.042 Uiso 1 1 calc R . .
P1 P -0.15485(8) 0.15619(4) 0.81500(7) 0.0187(2) Uani 1 1 d . . .
P2 P -0.00413(8) 0.12869(4) 0.63559(7) 0.0193(2) Uani 1 1 d . . .
P3 P 0.37851(8) 0.14656(4) 1.26040(7) 0.0198(2) Uani 1 1 d . . .
P4 P 0.51912(8) 0.13562(4) 1.06981(7) 0.0182(2) Uani 1 1 d . . .
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'
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'
P P 0.1023 0.0942 '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
C5 C1 C2 111.4(4) . . ?
C5 C1 Ir1 128.4(4) . . ?
C2 C1 Ir1 120.2(4) . . ?
F1 C2 C3 117.2(5) . . ?
F1 C2 C1 120.4(4) . . ?
C3 C2 C1 122.3(5) . . ?
N2 C3 F2 116.1(5) . . ?
N2 C3 C2 124.6(6) . . ?
F2 C3 C2 119.3(6) . . ?
N2 C4 F3 115.4(5) . . ?
N2 C4 C5 125.2(6) . . ?
F3 C4 C5 119.4(6) . . ?
F4 C5 C4 116.1(5) . . ?
F4 C5 C1 121.3(4) . . ?
C4 C5 C1 122.5(5) . . ?
C8 C6 C7 109.5(4) . . ?
C8 C6 P1 116.7(3) . . ?
C7 C6 P1 113.7(3) . . ?
C8 C6 H6 105.3 . . ?
C7 C6 H6 105.3 . . ?
P1 C6 H6 105.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C10 109.7(4) . . ?
C11 C9 P1 115.2(3) . . ?
C10 C9 P1 113.9(3) . . ?
C11 C9 H9 105.7 . . ?
C10 C9 H9 105.7 . . ?
P1 C9 H9 105.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 110.0(5) . . ?
C13 C12 P1 113.2(3) . . ?
C14 C12 P1 112.9(3) . . ?
C13 C12 H12 106.7 . . ?
C14 C12 H12 106.7 . . ?
P1 C12 H12 106.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 109.3(4) . . ?
C17 C15 P2 113.0(4) . . ?
C16 C15 P2 116.5(3) . . ?
C17 C15 H10 105.7 . . ?
C16 C15 H10 105.7 . . ?
P2 C15 H10 105.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 110.2(4) . . ?
C20 C18 P2 114.1(4) . . ?
C19 C18 P2 115.3(3) . . ?
C20 C18 H18 105.4 . . ?
C19 C18 H18 105.4 . . ?
P2 C18 H18 105.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 110.2(5) . . ?
C23 C21 P2 112.1(3) . . ?
C22 C21 P2 112.3(3) . . ?
C23 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
P2 C21 H21 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 O2 119.4(4) . . ?
O1 C24 O3 118.3(4) . . ?
O2 C24 O3 122.3(4) . . ?
O1 C24 Ir1 55.1(2) . . ?
O2 C24 Ir1 64.4(2) . . ?
O3 C24 Ir1 172.1(3) . . ?
C26 C25 C29 111.5(4) . . ?
C26 C25 Ir2 127.4(4) . . ?
C29 C25 Ir2 121.0(3) . . ?
F5 C26 C27 116.6(4) . . ?
F5 C26 C25 121.1(4) . . ?
C27 C26 C25 122.2(5) . . ?
N1 C27 F6 116.2(5) . . ?
N1 C27 C26 124.8(5) . . ?
F6 C27 C26 119.0(5) . . ?
N1 C28 F7 116.5(5) . . ?
N1 C28 C29 124.6(5) . . ?
F7 C28 C29 118.9(5) . . ?
F8 C29 C28 117.3(5) . . ?
F8 C29 C25 120.5(4) . . ?
C28 C29 C25 122.1(5) . . ?
C32 C30 C31 110.2(5) . . ?
C32 C30 P3 111.4(3) . . ?
C31 C30 P3 113.1(4) . . ?
C32 C30 H30 107.3 . . ?
C31 C30 H30 107.3 . . ?
P3 C30 H30 107.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C35 110.6(4) . . ?
C34 C33 P3 115.5(4) . . ?
C35 C33 P3 114.0(4) . . ?
C34 C33 H33 105.2 . . ?
C35 C33 H33 105.2 . . ?
P3 C33 H33 105.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C36 C37 109.2(4) . . ?
C38 C36 P3 113.3(4) . . ?
C37 C36 P3 116.7(3) . . ?
C38 C36 H36 105.6 . . ?
C37 C36 H36 105.6 . . ?
P3 C36 H36 105.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C40 110.6(4) . . ?
C41 C39 P4 116.8(4) . . ?
C40 C39 P4 111.9(3) . . ?
C41 C39 H39 105.5 . . ?
C40 C39 H39 105.5 . . ?
P4 C39 H39 105.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C42 C43 110.2(5) . . ?
C44 C42 P4 115.0(4) . . ?
C43 C42 P4 111.1(3) . . ?
C44 C42 H42 106.7 . . ?
C43 C42 H42 106.7 . . ?
P4 C42 H42 106.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C46 108.6(4) . . ?
C47 C45 P4 115.4(3) . . ?
C46 C45 P4 113.6(3) . . ?
C47 C45 H45 106.2 . . ?
C46 C45 H45 106.2 . . ?
P4 C45 H45 106.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O4 C48 O5 118.9(4) . . ?
O4 C48 O6 118.4(4) . . ?
O5 C48 O6 122.7(4) . . ?
O4 C48 Ir2 56.2(2) . . ?
O5 C48 Ir2 62.8(2) . . ?
O6 C48 Ir2 173.9(3) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 C51 118.3(5) . . ?
C55 C50 C49 120.8(5) . . ?
C51 C50 C49 120.9(5) . . ?
C52 C51 C50 121.4(5) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C51 C52 C53 119.6(5) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 119.7(5) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 120.3(5) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C50 C55 C54 120.7(5) . . ?
C50 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C56 124.0(9) . . ?
C58 C57 C62 123.6(9) . . ?
C56 C57 C62 112.4(9) . . ?
C57 C58 C59 120.9(9) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C60 C59 C58 114.5(11) . . ?
C60 C59 H59 122.8 . . ?
C58 C59 H59 122.8 . . ?
C61 C60 C59 120.8(11) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C62 C61 C60 126.8(10) . . ?
C62 C61 H61 116.6 . . ?
C60 C61 H61 116.6 . . ?
C61 C62 C57 113.3(10) . . ?
C61 C62 H62 123.3 . . ?
C57 C62 H62 123.3 . . ?
C65 C64 C69 116.8(13) . . ?
C65 C64 C63 121.5(11) . . ?
C69 C64 C63 121.8(11) . . ?
C64 C65 C66 122.6(15) . . ?
C64 C65 H65 118.7 . . ?
C66 C65 H65 118.7 . . ?
C67 C66 C65 119.6(15) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C68 C67 C66 118.4(17) . . ?
C68 C67 H67 120.8 . . ?
C66 C67 H67 120.8 . . ?
C67 C68 C69 121.6(15) . . ?
C67 C68 H68 119.2 . . ?
C69 C68 H68 119.2 . . ?
C68 C69 C64 121.0(14) . . ?
C68 C69 H69 119.5 . . ?
C64 C69 H69 119.5 . . ?
C1 Ir1 O1 168.63(17) . . ?
C1 Ir1 P1 93.08(12) . . ?
O1 Ir1 P1 88.29(9) . . ?
C1 Ir1 P2 91.75(12) . . ?
O1 Ir1 P2 89.65(8) . . ?
P1 Ir1 P2 165.58(4) . . ?
C1 Ir1 O2 111.04(16) . . ?
O1 Ir1 O2 57.60(11) . . ?
P1 Ir1 O2 94.71(8) . . ?
P2 Ir1 O2 96.22(8) . . ?
C1 Ir1 C24 140.20(17) . . ?
O1 Ir1 C24 28.44(13) . . ?
P1 Ir1 C24 90.58(9) . . ?
P2 Ir1 C24 94.38(9) . . ?
O2 Ir1 C24 29.19(12) . . ?
C1 Ir1 H1 69.0 . . ?
O1 Ir1 H1 122.4 . . ?
P1 Ir1 H1 85.3 . . ?
P2 Ir1 H1 83.8 . . ?
O2 Ir1 H1 180.0 . . ?
C24 Ir1 H1 150.8 . . ?
C25 Ir2 O4 169.36(15) . . ?
C25 Ir2 O5 111.71(15) . . ?
O4 Ir2 O5 57.73(11) . . ?
C25 Ir2 P4 91.43(12) . . ?
O4 Ir2 P4 88.24(9) . . ?
O5 Ir2 P4 93.79(8) . . ?
C25 Ir2 P3 94.03(12) . . ?
O4 Ir2 P3 88.81(9) . . ?
O5 Ir2 P3 96.48(8) . . ?
P4 Ir2 P3 165.66(4) . . ?
C25 Ir2 C48 140.69(16) . . ?
O4 Ir2 C48 28.71(13) . . ?
O5 Ir2 C48 29.04(12) . . ?
P4 Ir2 C48 90.32(9) . . ?
P3 Ir2 C48 93.81(9) . . ?
C25 Ir2 H2 68.3 . . ?
O4 Ir2 H2 122.3 . . ?
O5 Ir2 H2 180.0 . . ?
P4 Ir2 H2 86.2 . . ?
P3 Ir2 H2 83.5 . . ?
C48 Ir2 H2 151.0 . . ?
C28 N1 C27 114.8(5) . . ?
C4 N2 C3 114.0(5) . . ?
C24 O1 Ir1 96.4(3) . . ?
C24 O2 Ir1 86.5(2) . . ?
C24 O3 H3 109.5 . . ?
C48 O4 Ir2 95.1(3) . . ?
C48 O5 Ir2 88.1(2) . . ?
C48 O6 H6A 109.5 . . ?
C12 P1 C9 101.6(2) . . ?
C12 P1 C6 102.3(2) . . ?
C9 P1 C6 110.7(2) . . ?
C12 P1 Ir1 119.97(15) . . ?
C9 P1 Ir1 110.02(15) . . ?
C6 P1 Ir1 111.62(14) . . ?
C21 P2 C15 102.2(2) . . ?
C21 P2 C18 103.1(2) . . ?
C15 P2 C18 109.6(2) . . ?
C21 P2 Ir1 119.35(15) . . ?
C15 P2 Ir1 112.09(15) . . ?
C18 P2 Ir1 109.83(14) . . ?
C36 P3 C33 110.7(2) . . ?
C36 P3 C30 103.0(2) . . ?
C33 P3 C30 102.6(2) . . ?
C36 P3 Ir2 111.81(15) . . ?
C33 P3 Ir2 108.83(16) . . ?
C30 P3 Ir2 119.45(15) . . ?
C42 P4 C39 104.7(2) . . ?
C42 P4 C45 101.2(2) . . ?
C39 P4 C45 108.8(2) . . ?
C42 P4 Ir2 110.94(15) . . ?
C39 P4 Ir2 112.59(15) . . ?
C45 P4 Ir2 117.30(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.387(7) . ?
C1 C2 1.398(7) . ?
C1 Ir1 2.010(4) . ?
C2 F1 1.354(6) . ?
C2 C3 1.374(7) . ?
C3 N2 1.327(9) . ?
C3 F2 1.339(7) . ?
C4 N2 1.310(9) . ?
C4 F3 1.346(7) . ?
C4 C5 1.374(7) . ?
C5 F4 1.356(6) . ?
C6 C8 1.523(6) . ?
C6 C7 1.530(7) . ?
C6 P1 1.874(5) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.528(6) . ?
C9 C10 1.537(7) . ?
C9 P1 1.851(5) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.525(8) . ?
C12 C14 1.524(7) . ?
C12 P1 1.850(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.528(8) . ?
C15 C16 1.542(6) . ?
C15 P2 1.853(5) . ?
C15 H10 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.533(7) . ?
C18 C19 1.540(6) . ?
C18 P2 1.856(5) . ?
C18 H18 1.0000 . ?
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 C23 1.527(7) . ?
C21 C22 1.531(7) . ?
C21 P2 1.850(5) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O1 1.256(5) . ?
C24 O2 1.280(6) . ?
C24 O3 1.310(5) . ?
C24 Ir1 2.620(4) . ?
C25 C26 1.389(6) . ?
C25 C29 1.401(6) . ?
C25 Ir2 2.002(4) . ?
C26 F5 1.352(6) . ?
C26 C27 1.385(7) . ?
C27 N1 1.311(8) . ?
C27 F6 1.342(6) . ?
C28 N1 1.306(8) . ?
C28 F7 1.339(6) . ?
C28 C29 1.389(7) . ?
C29 F8 1.349(6) . ?
C30 C32 1.518(8) . ?
C30 C31 1.534(7) . ?
C30 P3 1.855(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.530(7) . ?
C33 C35 1.536(8) . ?
C33 P3 1.854(5) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.532(7) . ?
C36 C37 1.539(6) . ?
C36 P3 1.852(5) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.527(6) . ?
C39 C40 1.539(7) . ?
C39 P4 1.855(4) . ?
C39 H39 1.0000 . ?
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 C44 1.526(7) . ?
C42 C43 1.528(7) . ?
C42 P4 1.850(5) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.531(6) . ?
C45 C46 1.536(6) . ?
C45 P4 1.858(4) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O4 1.266(5) . ?
C48 O5 1.275(5) . ?
C48 O6 1.316(5) . ?
C48 Ir2 2.625(4) . ?
C49 C50 1.503(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C55 1.389(8) . ?
C50 C51 1.389(8) . ?
C51 C52 1.387(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.389(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.378(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.422(14) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.310(11) . ?
C57 C62 1.448(12) . ?
C58 C59 1.442(14) . ?
C58 H58 0.9500 . ?
C59 C60 1.398(14) . ?
C59 H59 0.9500 . ?
C60 C61 1.351(13) . ?
C60 H60 0.9500 . ?
C61 C62 1.305(13) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.47(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.381(13) . ?
C64 C69 1.382(13) . ?
C65 C66 1.387(14) . ?
C65 H65 0.9500 . ?
C66 C67 1.377(14) . ?
C66 H66 0.9500 . ?
C67 C68 1.374(15) . ?
C67 H67 0.9500 . ?
C68 C69 1.377(14) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
Ir1 O1 2.163(3) . ?
Ir1 P1 2.3546(10) . ?
Ir1 P2 2.3598(10) . ?
Ir1 O2 2.366(3) . ?
Ir1 H1 1.3802 . ?
Ir2 O4 2.189(3) . ?
Ir2 O5 2.337(3) . ?
Ir2 P4 2.3502(10) . ?
Ir2 P3 2.3513(10) . ?
Ir2 H2 1.3801 . ?
O3 H3 0.8400 . ?
O6 H6A 0.8400 . ?
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
C5 C1 C2 F1 -179.8(4) . . . . ?
Ir1 C1 C2 F1 -0.7(6) . . . . ?
C5 C1 C2 C3 -3.0(6) . . . . ?
Ir1 C1 C2 C3 176.0(4) . . . . ?
F1 C2 C3 N2 178.2(4) . . . . ?
C1 C2 C3 N2 1.4(8) . . . . ?
F1 C2 C3 F2 -2.0(7) . . . . ?
C1 C2 C3 F2 -178.9(4) . . . . ?
N2 C4 C5 F4 179.1(4) . . . . ?
F3 C4 C5 F4 -1.8(6) . . . . ?
N2 C4 C5 C1 -2.4(8) . . . . ?
F3 C4 C5 C1 176.6(4) . . . . ?
C2 C1 C5 F4 -178.1(4) . . . . ?
Ir1 C1 C5 F4 3.0(6) . . . . ?
C2 C1 C5 C4 3.5(6) . . . . ?
Ir1 C1 C5 C4 -175.4(4) . . . . ?
C29 C25 C26 F5 179.5(4) . . . . ?
Ir2 C25 C26 F5 2.7(6) . . . . ?
C29 C25 C26 C27 1.8(6) . . . . ?
Ir2 C25 C26 C27 -174.9(3) . . . . ?
F5 C26 C27 N1 180.0(4) . . . . ?
C25 C26 C27 N1 -2.2(7) . . . . ?
F5 C26 C27 F6 0.6(6) . . . . ?
C25 C26 C27 F6 178.4(4) . . . . ?
N1 C28 C29 F8 175.6(4) . . . . ?
F7 C28 C29 F8 -2.7(6) . . . . ?
N1 C28 C29 C25 -1.4(7) . . . . ?
F7 C28 C29 C25 -179.6(4) . . . . ?
C26 C25 C29 F8 -177.0(4) . . . . ?
Ir2 C25 C29 F8 -0.0(5) . . . . ?
C26 C25 C29 C28 -0.2(6) . . . . ?
Ir2 C25 C29 C28 176.8(3) . . . . ?
C55 C50 C51 C52 1.2(8) . . . . ?
C49 C50 C51 C52 -178.6(5) . . . . ?
C50 C51 C52 C53 -0.9(8) . . . . ?
C51 C52 C53 C54 0.3(8) . . . . ?
C52 C53 C54 C55 -0.1(9) . . . . ?
C51 C50 C55 C54 -1.0(8) . . . . ?
C49 C50 C55 C54 178.9(5) . . . . ?
C53 C54 C55 C50 0.4(9) . . . . ?
C56 C57 C58 C59 176.1(10) . . . . ?
C62 C57 C58 C59 -2.0(14) . . . . ?
C57 C58 C59 C60 2.5(14) . . . . ?
C58 C59 C60 C61 -1.6(15) . . . . ?
C59 C60 C61 C62 0.0(17) . . . . ?
C60 C61 C62 C57 0.7(15) . . . . ?
C58 C57 C62 C61 0.4(13) . . . . ?
C56 C57 C62 C61 -177.9(9) . . . . ?
C69 C64 C65 C66 -1(3) . . . . ?
C63 C64 C65 C66 179.7(15) . . . . ?
C64 C65 C66 C67 1(3) . . . . ?
C65 C66 C67 C68 -2(3) . . . . ?
C66 C67 C68 C69 2(3) . . . . ?
C67 C68 C69 C64 -1(3) . . . . ?
C65 C64 C69 C68 1(3) . . . . ?
C63 C64 C69 C68 -179.7(18) . . . . ?
C5 C1 Ir1 O1 177.2(5) . . . . ?
C2 C1 Ir1 O1 -1.6(10) . . . . ?
C5 C1 Ir1 P1 -86.1(4) . . . . ?
C2 C1 Ir1 P1 95.0(3) . . . . ?
C5 C1 Ir1 P2 80.3(4) . . . . ?
C2 C1 Ir1 P2 -98.6(3) . . . . ?
C5 C1 Ir1 O2 177.6(4) . . . . ?
C2 C1 Ir1 O2 -1.2(4) . . . . ?
C5 C1 Ir1 C24 179.2(3) . . . . ?
C2 C1 Ir1 C24 0.4(5) . . . . ?
O1 C24 Ir1 C1 -179.2(3) . . . . ?
O2 C24 Ir1 C1 -3.1(3) . . . . ?
O3 C24 Ir1 C1 145(2) . . . . ?
O2 C24 Ir1 O1 176.0(4) . . . . ?
O3 C24 Ir1 O1 -36(2) . . . . ?
O1 C24 Ir1 P1 85.3(2) . . . . ?
O2 C24 Ir1 P1 -98.6(2) . . . . ?
O3 C24 Ir1 P1 49(2) . . . . ?
O1 C24 Ir1 P2 -81.1(2) . . . . ?
O2 C24 Ir1 P2 94.9(2) . . . . ?
O3 C24 Ir1 P2 -117(2) . . . . ?
O1 C24 Ir1 O2 -176.0(4) . . . . ?
O3 C24 Ir1 O2 148(2) . . . . ?
C26 C25 Ir2 O4 165.4(6) . . . . ?
C29 C25 Ir2 O4 -11.1(10) . . . . ?
C26 C25 Ir2 O5 172.0(3) . . . . ?
C29 C25 Ir2 O5 -4.5(4) . . . . ?
C26 C25 Ir2 P4 77.4(4) . . . . ?
C29 C25 Ir2 P4 -99.1(3) . . . . ?
C26 C25 Ir2 P3 -89.4(4) . . . . ?
C29 C25 Ir2 P3 94.1(3) . . . . ?
C26 C25 Ir2 C48 169.6(3) . . . . ?
C29 C25 Ir2 C48 -6.9(5) . . . . ?
O4 C48 Ir2 C25 -178.4(3) . . . . ?
O5 C48 Ir2 C25 4.6(4) . . . . ?
O6 C48 Ir2 C25 -151(3) . . . . ?
O5 C48 Ir2 O4 -177.0(4) . . . . ?
O6 C48 Ir2 O4 27(3) . . . . ?
O4 C48 Ir2 O5 177.0(4) . . . . ?
O6 C48 Ir2 O5 -156(3) . . . . ?
O4 C48 Ir2 P4 -85.7(2) . . . . ?
O5 C48 Ir2 P4 97.3(2) . . . . ?
O6 C48 Ir2 P4 -59(3) . . . . ?
O4 C48 Ir2 P3 80.5(2) . . . . ?
O5 C48 Ir2 P3 -96.5(2) . . . . ?
O6 C48 Ir2 P3 108(3) . . . . ?
F7 C28 N1 C27 179.4(4) . . . . ?
C29 C28 N1 C27 1.1(7) . . . . ?
F6 C27 N1 C28 -180.0(4) . . . . ?
C26 C27 N1 C28 0.6(7) . . . . ?
F3 C4 N2 C3 -178.7(4) . . . . ?
C5 C4 N2 C3 0.4(7) . . . . ?
F2 C3 N2 C4 -179.6(4) . . . . ?
C2 C3 N2 C4 0.1(8) . . . . ?
O2 C24 O1 Ir1 -4.1(4) . . . . ?
O3 C24 O1 Ir1 174.7(3) . . . . ?
C1 Ir1 O1 C24 2.7(8) . . . . ?
P1 Ir1 O1 C24 -94.4(2) . . . . ?
P2 Ir1 O1 C24 99.9(2) . . . . ?
O2 Ir1 O1 C24 2.3(2) . . . . ?
O1 C24 O2 Ir1 3.7(4) . . . . ?
O3 C24 O2 Ir1 -175.0(4) . . . . ?
C1 Ir1 O2 C24 177.9(2) . . . . ?
O1 Ir1 O2 C24 -2.2(2) . . . . ?
P1 Ir1 O2 C24 82.7(2) . . . . ?
P2 Ir1 O2 C24 -87.9(2) . . . . ?
O5 C48 O4 Ir2 3.0(4) . . . . ?
O6 C48 O4 Ir2 -176.8(3) . . . . ?
C25 Ir2 O4 C48 5.5(9) . . . . ?
O5 Ir2 O4 C48 -1.7(2) . . . . ?
P4 Ir2 O4 C48 93.9(2) . . . . ?
P3 Ir2 O4 C48 -100.1(2) . . . . ?
O4 C48 O5 Ir2 -2.8(4) . . . . ?
O6 C48 O5 Ir2 177.0(4) . . . . ?
C25 Ir2 O5 C48 -176.9(2) . . . . ?
O4 Ir2 O5 C48 1.7(2) . . . . ?
P4 Ir2 O5 C48 -83.8(2) . . . . ?
P3 Ir2 O5 C48 86.2(2) . . . . ?
C13 C12 P1 C9 -176.1(4) . . . . ?
C14 C12 P1 C9 58.0(4) . . . . ?
C13 C12 P1 C6 -61.7(4) . . . . ?
C14 C12 P1 C6 172.5(4) . . . . ?
C13 C12 P1 Ir1 62.4(4) . . . . ?
C14 C12 P1 Ir1 -63.4(4) . . . . ?
C11 C9 P1 C12 47.4(4) . . . . ?
C10 C9 P1 C12 175.4(3) . . . . ?
C11 C9 P1 C6 -60.6(4) . . . . ?
C10 C9 P1 C6 67.4(4) . . . . ?
C11 C9 P1 Ir1 175.6(3) . . . . ?
C10 C9 P1 Ir1 -56.4(4) . . . . ?
C8 C6 P1 C12 -35.2(5) . . . . ?
C7 C6 P1 C12 -164.1(4) . . . . ?
C8 C6 P1 C9 72.4(5) . . . . ?
C7 C6 P1 C9 -56.5(4) . . . . ?
C8 C6 P1 Ir1 -164.7(4) . . . . ?
C7 C6 P1 Ir1 66.4(4) . . . . ?
C1 Ir1 P1 C12 -71.6(2) . . . . ?
O1 Ir1 P1 C12 97.1(2) . . . . ?
P2 Ir1 P1 C12 179.0(2) . . . . ?
O2 Ir1 P1 C12 39.8(2) . . . . ?
C24 Ir1 P1 C12 68.8(2) . . . . ?
C1 Ir1 P1 C9 171.2(2) . . . . ?
O1 Ir1 P1 C9 -20.12(18) . . . . ?
P2 Ir1 P1 C9 61.8(2) . . . . ?
O2 Ir1 P1 C9 -77.40(18) . . . . ?
C24 Ir1 P1 C9 -48.47(19) . . . . ?
C1 Ir1 P1 C6 47.9(2) . . . . ?
O1 Ir1 P1 C6 -143.4(2) . . . . ?
P2 Ir1 P1 C6 -61.5(2) . . . . ?
O2 Ir1 P1 C6 159.33(19) . . . . ?
C24 Ir1 P1 C6 -171.7(2) . . . . ?
C23 C21 P2 C15 -170.1(4) . . . . ?
C22 C21 P2 C15 65.2(4) . . . . ?
C23 C21 P2 C18 -56.3(4) . . . . ?
C22 C21 P2 C18 179.0(3) . . . . ?
C23 C21 P2 Ir1 65.7(4) . . . . ?
C22 C21 P2 Ir1 -59.1(4) . . . . ?
C17 C15 P2 C21 162.0(4) . . . . ?
C16 C15 P2 C21 34.2(4) . . . . ?
C17 C15 P2 C18 53.2(4) . . . . ?
C16 C15 P2 C18 -74.6(4) . . . . ?
C17 C15 P2 Ir1 -69.0(4) . . . . ?
C16 C15 P2 Ir1 163.2(3) . . . . ?
C20 C18 P2 C21 -180.0(3) . . . . ?
C19 C18 P2 C21 -51.0(4) . . . . ?
C20 C18 P2 C15 -71.7(4) . . . . ?
C19 C18 P2 C15 57.3(5) . . . . ?
C20 C18 P2 Ir1 51.8(4) . . . . ?
C19 C18 P2 Ir1 -179.2(4) . . . . ?
C1 Ir1 P2 C21 71.7(2) . . . . ?
O1 Ir1 P2 C21 -97.0(2) . . . . ?
P1 Ir1 P2 C21 -178.7(2) . . . . ?
O2 Ir1 P2 C21 -39.7(2) . . . . ?
C24 Ir1 P2 C21 -68.9(2) . . . . ?
C1 Ir1 P2 C15 -47.6(2) . . . . ?
O1 Ir1 P2 C15 143.6(2) . . . . ?
P1 Ir1 P2 C15 61.9(3) . . . . ?
O2 Ir1 P2 C15 -159.0(2) . . . . ?
C24 Ir1 P2 C15 171.7(2) . . . . ?
C1 Ir1 P2 C18 -169.7(2) . . . . ?
O1 Ir1 P2 C18 21.58(19) . . . . ?
P1 Ir1 P2 C18 -60.2(2) . . . . ?
O2 Ir1 P2 C18 78.91(19) . . . . ?
C24 Ir1 P2 C18 49.6(2) . . . . ?
C38 C36 P3 C33 -51.3(4) . . . . ?
C37 C36 P3 C33 76.8(5) . . . . ?
C38 C36 P3 C30 -160.3(4) . . . . ?
C37 C36 P3 C30 -32.2(5) . . . . ?
C38 C36 P3 Ir2 70.2(4) . . . . ?
C37 C36 P3 Ir2 -161.7(4) . . . . ?
C34 C33 P3 C36 -57.3(5) . . . . ?
C35 C33 P3 C36 72.3(4) . . . . ?
C34 C33 P3 C30 52.0(5) . . . . ?
C35 C33 P3 C30 -178.4(4) . . . . ?
C34 C33 P3 Ir2 179.4(4) . . . . ?
C35 C33 P3 Ir2 -50.9(4) . . . . ?
C32 C30 P3 C36 -66.4(4) . . . . ?
C31 C30 P3 C36 168.8(4) . . . . ?
C32 C30 P3 C33 178.6(4) . . . . ?
C31 C30 P3 C33 53.8(4) . . . . ?
C32 C30 P3 Ir2 58.2(4) . . . . ?
C31 C30 P3 Ir2 -66.5(4) . . . . ?
C25 Ir2 P3 C36 39.9(2) . . . . ?
O4 Ir2 P3 C36 -150.3(2) . . . . ?
O5 Ir2 P3 C36 152.3(2) . . . . ?
P4 Ir2 P3 C36 -72.2(3) . . . . ?
C48 Ir2 P3 C36 -178.6(2) . . . . ?
C25 Ir2 P3 C33 162.5(2) . . . . ?
O4 Ir2 P3 C33 -27.8(2) . . . . ?
O5 Ir2 P3 C33 -85.1(2) . . . . ?
P4 Ir2 P3 C33 50.3(3) . . . . ?
C48 Ir2 P3 C33 -56.1(2) . . . . ?
C25 Ir2 P3 C30 -80.3(2) . . . . ?
O4 Ir2 P3 C30 89.4(2) . . . . ?
O5 Ir2 P3 C30 32.1(2) . . . . ?
P4 Ir2 P3 C30 167.5(2) . . . . ?
C48 Ir2 P3 C30 61.1(2) . . . . ?
C44 C42 P4 C39 56.4(4) . . . . ?
C43 C42 P4 C39 -177.5(3) . . . . ?
C44 C42 P4 C45 169.5(4) . . . . ?
C43 C42 P4 C45 -64.4(4) . . . . ?
C44 C42 P4 Ir2 -65.3(4) . . . . ?
C43 C42 P4 Ir2 60.8(4) . . . . ?
C41 C39 P4 C42 47.8(4) . . . . ?
C40 C39 P4 C42 176.6(3) . . . . ?
C41 C39 P4 C45 -59.8(4) . . . . ?
C40 C39 P4 C45 69.1(4) . . . . ?
C41 C39 P4 Ir2 168.4(3) . . . . ?
C40 C39 P4 Ir2 -62.8(4) . . . . ?
C47 C45 P4 C42 -35.7(4) . . . . ?
C46 C45 P4 C42 -162.0(3) . . . . ?
C47 C45 P4 C39 74.2(4) . . . . ?
C46 C45 P4 C39 -52.1(4) . . . . ?
C47 C45 P4 Ir2 -156.5(3) . . . . ?
C46 C45 P4 Ir2 77.2(3) . . . . ?
C25 Ir2 P4 C42 -131.1(2) . . . . ?
O4 Ir2 P4 C42 59.6(2) . . . . ?
O5 Ir2 P4 C42 117.1(2) . . . . ?
P3 Ir2 P4 C42 -18.6(3) . . . . ?
C48 Ir2 P4 C42 88.2(2) . . . . ?
C25 Ir2 P4 C39 112.0(2) . . . . ?
O4 Ir2 P4 C39 -57.4(2) . . . . ?
O5 Ir2 P4 C39 0.1(2) . . . . ?
P3 Ir2 P4 C39 -135.6(2) . . . . ?
C48 Ir2 P4 C39 -28.7(2) . . . . ?
C25 Ir2 P4 C45 -15.5(2) . . . . ?
O4 Ir2 P4 C45 175.15(19) . . . . ?
O5 Ir2 P4 C45 -127.35(18) . . . . ?
P3 Ir2 P4 C45 96.9(2) . . . . ?
C48 Ir2 P4 C45 -156.21(19) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139156708
