#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/03/7000375.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_7000375
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         'C37 H37 Ir N2 P, C32 H12 B F24 '
_chemical_formula_sum            'C69 H49 B F24 Ir N2 P'
_chemical_formula_weight         1596.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.9560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5044(3)
_cell_length_b                   35.3357(9)
_cell_length_c                   14.8836(4)
_cell_measurement_reflns_used    194094
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.142
_cell_measurement_theta_min      2.546
_cell_volume                     6456.5(3)
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            130673
_diffrn_reflns_theta_full        33.00
_diffrn_reflns_theta_max         33.00
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    2.207
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         24270
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0208P)²+4.7721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                20833
_reflns_number_total             24270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814168a.txt
_cod_data_source_block           rh00802
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C69 H49 B F24 Ir N2 P '
_cod_database_code               7000375
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.363779(4) 0.151862(2) 0.255371(4) 0.01440(2) Uani 1 1 d . . .
P1 P 0.54030(3) 0.131995(11) 0.29845(3) 0.01593(7) Uani 1 1 d . . .
N1 N 0.40294(11) 0.19505(4) 0.35465(9) 0.0178(2) Uani 1 1 d . . .
N2 N 0.43248(11) 0.18462(4) 0.44464(9) 0.0178(2) Uani 1 1 d . . .
C1 C 0.18902(13) 0.15961(5) 0.26229(11) 0.0209(3) Uani 1 1 d . . .
H1 H 0.1903(17) 0.1741(6) 0.3159(15) 0.023 Uiso 1 1 d . . .
C2 C 0.20708(13) 0.17715(5) 0.18274(11) 0.0198(3) Uani 1 1 d . . .
H2 H 0.2214(17) 0.2032(6) 0.1861(14) 0.022 Uiso 1 1 d . . .
C3 C 0.17249(14) 0.16070(5) 0.08746(11) 0.0240(3) Uani 1 1 d . . .
H3A H 0.1495 0.1815 0.0435 0.029 Uiso 1 1 calc R . .
H3B H 0.1090 0.1439 0.0866 0.029 Uiso 1 1 calc R . .
C4 C 0.26496(15) 0.13807(5) 0.05669(11) 0.0241(3) Uani 1 1 d . . .
H4A H 0.2325 0.1191 0.0106 0.029 Uiso 1 1 calc R . .
H4B H 0.3094 0.1556 0.0270 0.029 Uiso 1 1 calc R . .
C5 C 0.33819(13) 0.11810(5) 0.13469(11) 0.0203(3) Uani 1 1 d . . .
H5 H 0.4073(18) 0.1104(6) 0.1216(14) 0.022 Uiso 1 1 d . . .
C6 C 0.30134(13) 0.09781(4) 0.20481(11) 0.0203(3) Uani 1 1 d . . .
H6 H 0.3494(17) 0.0794(6) 0.2323(15) 0.022 Uiso 1 1 d . . .
C7 C 0.18159(14) 0.09121(5) 0.20895(13) 0.0251(3) Uani 1 1 d . . .
H7A H 0.1738 0.0660 0.2362 0.030 Uiso 1 1 calc R . .
H7B H 0.1382 0.0911 0.1459 0.030 Uiso 1 1 calc R . .
C8 C 0.13576(14) 0.12164(5) 0.26560(13) 0.0259(3) Uani 1 1 d . . .
H8A H 0.0565 0.1243 0.2423 0.031 Uiso 1 1 calc R . .
H8B H 0.1461 0.1132 0.3301 0.031 Uiso 1 1 calc R . .
C9 C 0.38794(13) 0.23292(4) 0.35442(11) 0.0194(3) Uani 1 1 d . . .
C10 C 0.40501(14) 0.24632(4) 0.44477(12) 0.0215(3) Uani 1 1 d . . .
H10 H 0.3982 0.2717 0.4638 0.026 Uiso 1 1 calc R . .
C11 C 0.43363(13) 0.21525(4) 0.50078(11) 0.0190(3) Uani 1 1 d . . .
C12 C 0.36296(14) 0.25523(4) 0.26951(11) 0.0219(3) Uani 1 1 d . . .
C13 C 0.39688(16) 0.24326(5) 0.19000(13) 0.0288(4) Uani 1 1 d . . .
H13 H 0.4375 0.2205 0.1907 0.035 Uiso 1 1 calc R . .
C14 C 0.37179(18) 0.26426(6) 0.10981(14) 0.0344(4) Uani 1 1 d . . .
H14 H 0.3936 0.2555 0.0557 0.041 Uiso 1 1 calc R . .
C15 C 0.3151(2) 0.29793(6) 0.10897(16) 0.0418(5) Uani 1 1 d . . .
H15 H 0.2983 0.3124 0.0544 0.050 Uiso 1 1 calc R . .
C16 C 0.2828(2) 0.31039(6) 0.18778(17) 0.0484(6) Uani 1 1 d . . .
H16 H 0.2442 0.3336 0.1871 0.058 Uiso 1 1 calc R . .
C17 C 0.30627(19) 0.28926(5) 0.26804(14) 0.0351(4) Uani 1 1 d . . .
H17 H 0.2837 0.2980 0.3218 0.042 Uiso 1 1 calc R . .
C18 C 0.45932(13) 0.21319(5) 0.60132(11) 0.0207(3) Uani 1 1 d . . .
C19 C 0.42014(15) 0.18415(5) 0.65006(12) 0.0260(3) Uani 1 1 d . . .
H19 H 0.3770 0.1645 0.6180 0.031 Uiso 1 1 calc R . .
C20 C 0.44394(17) 0.18382(6) 0.74515(13) 0.0319(4) Uani 1 1 d . . .
H20 H 0.4184 0.1637 0.7777 0.038 Uiso 1 1 calc R . .
C21 C 0.50487(17) 0.21283(6) 0.79282(13) 0.0339(4) Uani 1 1 d . . .
H21 H 0.5207 0.2126 0.8578 0.041 Uiso 1 1 calc R . .
C22 C 0.54243(17) 0.24208(6) 0.74506(13) 0.0326(4) Uani 1 1 d . . .
H22 H 0.5834 0.2621 0.7775 0.039 Uiso 1 1 calc R . .
C23 C 0.52058(15) 0.24229(5) 0.65005(12) 0.0263(3) Uani 1 1 d . . .
H23 H 0.5474 0.2623 0.6179 0.032 Uiso 1 1 calc R . .
C24 C 0.48224(14) 0.14750(4) 0.46793(11) 0.0209(3) Uani 1 1 d . . .
H24A H 0.4278 0.1274 0.4476 0.025 Uiso 1 1 calc R . .
H24B H 0.5054 0.1455 0.5352 0.025 Uiso 1 1 calc R . .
C25 C 0.58118(14) 0.14160(5) 0.42215(11) 0.0225(3) Uani 1 1 d . . .
H25A H 0.6249 0.1201 0.4519 0.027 Uiso 1 1 calc R . .
H25B H 0.6275 0.1645 0.4311 0.027 Uiso 1 1 calc R . .
C26 C 0.56803(12) 0.08205(4) 0.28533(11) 0.0183(3) Uani 1 1 d . . .
C27 C 0.52993(14) 0.05610(5) 0.34322(13) 0.0242(3) Uani 1 1 d . . .
H27 H 0.4965 0.0650 0.3915 0.029 Uiso 1 1 calc R . .
C28 C 0.54093(15) 0.01756(5) 0.33025(15) 0.0299(4) Uani 1 1 d . . .
H28 H 0.5149 0.0001 0.3695 0.036 Uiso 1 1 calc R . .
C29 C 0.58996(17) 0.00454(5) 0.26003(14) 0.0322(4) Uani 1 1 d . . .
H29 H 0.5968 -0.0219 0.2510 0.039 Uiso 1 1 calc R . .
C30 C 0.62900(17) 0.02995(5) 0.20293(14) 0.0312(4) Uani 1 1 d . . .
H30 H 0.6633 0.0209 0.1554 0.037 Uiso 1 1 calc R . .
C31 C 0.61786(14) 0.06890(5) 0.21526(12) 0.0241(3) Uani 1 1 d . . .
H31 H 0.6442 0.0863 0.1760 0.029 Uiso 1 1 calc R . .
C32 C 0.64120(13) 0.15547(4) 0.24522(11) 0.0202(3) Uani 1 1 d . . .
C33 C 0.75104(14) 0.15595(5) 0.28829(14) 0.0278(3) Uani 1 1 d . . .
H33 H 0.7729 0.1445 0.3467 0.033 Uiso 1 1 calc R . .
C34 C 0.82790(17) 0.17313(6) 0.24563(16) 0.0378(5) Uani 1 1 d . . .
H34 H 0.9022 0.1738 0.2753 0.045 Uiso 1 1 calc R . .
C35 C 0.79634(19) 0.18935(6) 0.15965(16) 0.0400(5) Uani 1 1 d . . .
H35 H 0.8491 0.2012 0.1308 0.048 Uiso 1 1 calc R . .
C36 C 0.68857(19) 0.18833(5) 0.11582(14) 0.0340(4) Uani 1 1 d . . .
H36 H 0.6676 0.1991 0.0566 0.041 Uiso 1 1 calc R . .
C37 C 0.61041(15) 0.17144(5) 0.15857(12) 0.0247(3) Uani 1 1 d . . .
H37 H 0.5363 0.1709 0.1285 0.030 Uiso 1 1 calc R . .
B1 B 0.89020(13) 0.91469(5) 0.24341(11) 0.0158(3) Uani 1 1 d . . .
C38 C 1.01416(12) 0.91349(4) 0.22322(10) 0.0159(2) Uani 1 1 d . . .
C39 C 1.03240(12) 0.89952(4) 0.13896(10) 0.0172(3) Uani 1 1 d . . .
H39 H 0.9714 0.8936 0.0926 0.021 Uiso 1 1 calc R . .
C40 C 1.13663(12) 0.89409(4) 0.12104(11) 0.0177(3) Uani 1 1 d . . .
C41 C 1.22786(12) 0.90216(4) 0.18712(11) 0.0194(3) Uani 1 1 d . . .
H41 H 1.2992 0.8985 0.1753 0.023 Uiso 1 1 calc R . .
C42 C 1.21173(12) 0.91578(4) 0.27153(11) 0.0178(3) Uani 1 1 d . . .
C43 C 1.10735(12) 0.92141(4) 0.28899(10) 0.0175(3) Uani 1 1 d . . .
H43 H 1.0992 0.9309 0.3470 0.021 Uiso 1 1 calc R . .
C44 C 1.14840(13) 0.87829(5) 0.03011(12) 0.0223(3) Uani 1 1 d . . .
F44A F 1.08378(10) 0.89531(4) -0.04043(7) 0.0342(2) Uani 1 1 d . . .
F44B F 1.11903(12) 0.84145(3) 0.02242(9) 0.0392(3) Uani 1 1 d . . .
F44C F 1.24898(9) 0.88098(4) 0.01373(9) 0.0435(3) Uani 1 1 d . . .
C45 C 1.31040(13) 0.92464(5) 0.34221(12) 0.0234(3) Uani 1 1 d . . .
F45A F 1.36070(12) 0.95593(4) 0.32338(10) 0.0506(4) Uani 1 1 d . . .
F45B F 1.28898(10) 0.92937(4) 0.42653(8) 0.0392(3) Uani 1 1 d . . .
F45C F 1.38546(10) 0.89682(4) 0.35042(9) 0.0440(3) Uani 1 1 d . . .
C46 C 0.80312(11) 0.92877(4) 0.15315(10) 0.0148(2) Uani 1 1 d . . .
C47 C 0.69288(12) 0.91883(4) 0.14150(10) 0.0167(3) Uani 1 1 d . . .
H47 H 0.6705 0.9018 0.1837 0.020 Uiso 1 1 calc R . .
C48 C 0.61507(12) 0.93310(4) 0.07000(11) 0.0179(3) Uani 1 1 d . . .
C49 C 0.64344(13) 0.95795(5) 0.00600(11) 0.0195(3) Uani 1 1 d . . .
H49 H 0.5904 0.9675 -0.0431 0.023 Uiso 1 1 calc R . .
C50 C 0.75252(13) 0.96840(4) 0.01657(11) 0.0188(3) Uani 1 1 d . . .
C51 C 0.83013(12) 0.95439(4) 0.08871(10) 0.0171(3) Uani 1 1 d . . .
H51 H 0.9036 0.9624 0.0945 0.021 Uiso 1 1 calc R . .
C52 C 0.49938(13) 0.92007(5) 0.06156(12) 0.0244(3) Uani 1 1 d . . .
F52A F 0.47029(10) 0.91705(5) 0.14255(9) 0.0522(4) Uani 1 1 d . . .
F52B F 0.48350(11) 0.88595(4) 0.02290(13) 0.0583(5) Uani 1 1 d . . .
F52C F 0.42809(10) 0.94281(5) 0.01128(11) 0.0547(4) Uani 1 1 d . . .
C53 C 0.78728(15) 0.99646(5) -0.04828(12) 0.0254(3) Uani 1 1 d . . .
F53A F 0.80254(13) 1.03085(3) -0.01064(10) 0.0436(3) Uani 1 1 d . . .
F53B F 0.88172(11) 0.98682(4) -0.07201(9) 0.0411(3) Uani 1 1 d . . .
F53C F 0.71500(12) 1.00033(4) -0.12578(9) 0.0489(4) Uani 1 1 d . . .
C54 C 0.87161(12) 0.94500(4) 0.32234(10) 0.0158(2) Uani 1 1 d . . .
C55 C 0.79711(12) 0.93803(4) 0.37994(10) 0.0178(3) Uani 1 1 d . . .
H55 H 0.7622 0.9141 0.3772 0.021 Uiso 1 1 calc R . .
C56 C 0.77252(13) 0.96507(4) 0.44108(11) 0.0190(3) Uani 1 1 d . . .
C57 C 0.81911(13) 1.00082(5) 0.44612(11) 0.0207(3) Uani 1 1 d . . .
H57 H 0.8023 1.0193 0.4878 0.025 Uiso 1 1 calc R . .
C58 C 0.89132(13) 1.00874(4) 0.38806(11) 0.0189(3) Uani 1 1 d . . .
C59 C 0.91737(12) 0.98146(4) 0.32796(10) 0.0178(3) Uani 1 1 d . . .
H59 H 0.9675 0.9877 0.2897 0.021 Uiso 1 1 calc R . .
C60 C 0.69360(15) 0.95449(5) 0.50109(12) 0.0267(3) Uani 1 1 d . . .
F60A F 0.60020(9) 0.93999(4) 0.45331(8) 0.0351(3) Uani 1 1 d . . .
F60B F 0.73161(11) 0.92718(5) 0.56082(9) 0.0501(4) Uani 1 1 d . . .
F60C F 0.66404(16) 0.98339(4) 0.54740(13) 0.0733(6) Uani 1 1 d . . .
C61 C 0.93772(15) 1.04791(5) 0.38727(12) 0.0253(3) Uani 1 1 d . . .
F61A F 1.03909(10) 1.04798(4) 0.37030(11) 0.0452(3) Uani 1 1 d . . .
F61B F 0.88048(13) 1.06976(4) 0.32458(13) 0.0686(6) Uani 1 1 d . . .
F61C F 0.94741(16) 1.06530(4) 0.46809(11) 0.0611(5) Uani 1 1 d . . .
C62 C 0.86909(12) 0.87059(4) 0.27132(10) 0.0164(3) Uani 1 1 d . C .
C63 C 0.89401(13) 0.85752(5) 0.36202(11) 0.0195(3) Uani 1 1 d . . .
H63 H 0.9190 0.8751 0.4097 0.023 Uiso 1 1 calc R . .
C64 C 0.88318(14) 0.81947(5) 0.38419(11) 0.0216(3) Uani 1 1 d . C .
C65 C 0.85060(15) 0.79252(5) 0.31707(11) 0.0241(3) Uani 1 1 d . . .
H65 H 0.8433 0.7667 0.3324 0.029 Uiso 1 1 calc R A 1
C67 C 0.83660(13) 0.84275(4) 0.20465(11) 0.0190(3) Uani 1 1 d . . .
H67 H 0.8192 0.8502 0.1422 0.023 Uiso 1 1 calc R B 1
C68 C 0.90122(18) 0.80880(6) 0.48337(12) 0.0304(4) Uani 1 1 d . . .
F68A F 0.90689(16) 0.77141(4) 0.49771(9) 0.0551(4) Uani 1 1 d . C .
F68B F 0.82008(13) 0.82128(5) 0.52320(9) 0.0525(4) Uani 1 1 d . C .
F68C F 0.99251(13) 0.82300(5) 0.53204(9) 0.0509(4) Uani 1 1 d . C .
C66A C 0.82882(15) 0.80460(5) 0.22640(11) 0.0225(3) Uani 0.25 1 d PD C 1
C69A C 0.8118(4) 0.77521(7) 0.15241(17) 0.0289(5) Uani 0.25 1 d PGD C 1
F69A F 0.8740(4) 0.77669(7) 0.08893(17) 0.0569(4) Uani 0.25 1 d PRD C 1
F69B F 0.7061(4) 0.77499(7) 0.11464(17) 0.0372(4) Uani 0.25 1 d PRD C 1
F69C F 0.8417(4) 0.74060(7) 0.18284(17) 0.0467(17) Uani 0.25 1 d PRD C 1
C66B C 0.82882(15) 0.80460(5) 0.22640(11) 0.0225(3) Uani 0.75 1 d PD C 2
C69B C 0.79208(11) 0.77732(3) 0.14956(6) 0.0289(5) Uani 0.75 1 d PGD C 2
F69D F 0.86754(11) 0.77436(3) 0.09750(6) 0.0569(4) Uani 0.75 1 d PRD C 2
F69E F 0.70467(11) 0.78867(3) 0.08964(6) 0.0372(4) Uani 0.75 1 d PRD C 2
F69F F 0.76860(11) 0.74300(3) 0.17749(6) 0.0729(10) Uani 0.75 1 d PRD C 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'
P P 0.1023 0.0942 '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 C5 166.15(6) . . ?
N1 Ir1 C6 155.20(6) . . ?
C5 Ir1 C6 38.63(6) . . ?
N1 Ir1 C1 88.73(6) . . ?
C5 Ir1 C1 96.70(6) . . ?
C6 Ir1 C1 80.24(6) . . ?
N1 Ir1 C2 96.58(5) . . ?
C5 Ir1 C2 80.72(6) . . ?
C6 Ir1 C2 87.66(6) . . ?
C1 Ir1 C2 36.38(6) . . ?
N1 Ir1 P1 86.72(4) . . ?
C5 Ir1 P1 92.68(4) . . ?
C6 Ir1 P1 95.31(4) . . ?
C1 Ir1 P1 158.21(4) . . ?
C2 Ir1 P1 165.41(4) . . ?
C32 P1 C26 103.57(7) . . ?
C32 P1 C25 105.53(8) . . ?
C26 P1 C25 105.28(8) . . ?
C32 P1 Ir1 116.83(6) . . ?
C26 P1 Ir1 117.49(5) . . ?
C25 P1 Ir1 107.01(5) . . ?
C9 N1 N2 106.29(12) . . ?
C9 N1 Ir1 134.35(11) . . ?
N2 N1 Ir1 118.16(9) . . ?
C11 N2 N1 110.74(12) . . ?
C11 N2 C24 127.60(13) . . ?
N1 N2 C24 119.72(12) . . ?
C2 C1 C8 124.74(15) . . ?
C2 C1 Ir1 72.29(9) . . ?
C8 C1 Ir1 109.70(11) . . ?
C2 C1 H1 119.8(13) . . ?
C8 C1 H1 113.1(13) . . ?
Ir1 C1 H1 104.3(13) . . ?
C1 C2 C3 124.10(15) . . ?
C1 C2 Ir1 71.33(9) . . ?
C3 C2 Ir1 111.50(10) . . ?
C1 C2 H2 116.9(13) . . ?
C3 C2 H2 116.4(13) . . ?
Ir1 C2 H2 103.0(13) . . ?
C2 C3 C4 112.26(14) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 113.12(13) . . ?
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 124.71(15) . . ?
C6 C5 Ir1 71.29(9) . . ?
C4 C5 Ir1 111.02(11) . . ?
C6 C5 H5 115.9(13) . . ?
C4 C5 H5 114.5(13) . . ?
Ir1 C5 H5 109.4(13) . . ?
C5 C6 C7 124.51(15) . . ?
C5 C6 Ir1 70.08(9) . . ?
C7 C6 Ir1 114.57(11) . . ?
C5 C6 H6 114.0(13) . . ?
C7 C6 H6 115.7(13) . . ?
Ir1 C6 H6 107.9(14) . . ?
C6 C7 C8 112.61(14) . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C1 C8 C7 113.04(14) . . ?
C1 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C1 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 C10 109.64(14) . . ?
N1 C9 C12 122.64(14) . . ?
C10 C9 C12 127.65(14) . . ?
C11 C10 C9 106.51(14) . . ?
C11 C10 H10 126.7 . . ?
C9 C10 H10 126.7 . . ?
N2 C11 C10 106.79(14) . . ?
N2 C11 C18 123.91(14) . . ?
C10 C11 C18 129.30(14) . . ?
C17 C12 C13 118.91(17) . . ?
C17 C12 C9 119.99(16) . . ?
C13 C12 C9 121.09(15) . . ?
C14 C13 C12 120.71(18) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.85(19) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C19 C18 C23 118.80(16) . . ?
C19 C18 C11 122.26(15) . . ?
C23 C18 C11 118.87(15) . . ?
C20 C19 C18 120.42(17) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.29(18) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.66(18) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.40(18) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 120.41(17) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
N2 C24 C25 111.00(13) . . ?
N2 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
N2 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 P1 111.94(11) . . ?
C24 C25 H25A 109.2 . . ?
P1 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
P1 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C31 C26 C27 119.64(15) . . ?
C31 C26 P1 121.78(12) . . ?
C27 C26 P1 118.38(12) . . ?
C28 C27 C26 120.18(17) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.06(18) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.28(16) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 120.07(18) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 119.76(17) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C37 C32 C33 119.53(16) . . ?
C37 C32 P1 119.80(13) . . ?
C33 C32 P1 120.58(14) . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.34(18) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.0(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 120.03(18) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 B1 C46 111.27(12) . . ?
C38 B1 C54 114.67(12) . . ?
C46 B1 C54 103.10(12) . . ?
C38 B1 C62 103.01(12) . . ?
C46 B1 C62 112.40(12) . . ?
C54 B1 C62 112.72(12) . . ?
C43 C38 C39 116.05(13) . . ?
C43 C38 B1 123.96(13) . . ?
C39 C38 B1 119.55(13) . . ?
C40 C39 C38 122.38(14) . . ?
C40 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C41 C40 C39 120.64(14) . . ?
C41 C40 C44 120.59(14) . . ?
C39 C40 C44 118.75(14) . . ?
C40 C41 C42 117.99(14) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 H41 121.0 . . ?
C43 C42 C41 121.21(14) . . ?
C43 C42 C45 121.09(14) . . ?
C41 C42 C45 117.69(14) . . ?
C42 C43 C38 121.74(14) . . ?
C42 C43 H43 119.1 . . ?
C38 C43 H43 119.1 . . ?
F44C C44 F44A 105.97(14) . . ?
F44C C44 F44B 107.72(14) . . ?
F44A C44 F44B 104.62(14) . . ?
F44C C44 C40 113.47(14) . . ?
F44A C44 C40 113.14(14) . . ?
F44B C44 C40 111.34(14) . . ?
F45A C45 F45B 106.27(15) . . ?
F45A C45 F45C 106.06(15) . . ?
F45B C45 F45C 105.37(15) . . ?
F45A C45 C42 112.75(15) . . ?
F45B C45 C42 113.54(14) . . ?
F45C C45 C42 112.24(14) . . ?
C47 C46 C51 115.81(13) . . ?
C47 C46 B1 120.69(13) . . ?
C51 C46 B1 123.15(13) . . ?
C48 C47 C46 122.12(14) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C49 C48 C47 121.34(14) . . ?
C49 C48 C52 120.26(14) . . ?
C47 C48 C52 118.37(14) . . ?
C48 C49 C50 117.51(14) . . ?
C48 C49 H49 121.2 . . ?
C50 C49 H49 121.2 . . ?
C49 C50 C51 121.09(14) . . ?
C49 C50 C53 119.89(15) . . ?
C51 C50 C53 118.97(14) . . ?
C50 C51 C46 122.12(14) . . ?
C50 C51 H51 118.9 . . ?
C46 C51 H51 118.9 . . ?
F52C C52 F52A 106.94(15) . . ?
F52C C52 F52B 106.03(16) . . ?
F52A C52 F52B 105.95(17) . . ?
F52C C52 C48 113.37(15) . . ?
F52A C52 C48 112.01(14) . . ?
F52B C52 C48 112.04(14) . . ?
F53C C53 F53A 106.81(15) . . ?
F53C C53 F53B 106.58(16) . . ?
F53A C53 F53B 106.20(15) . . ?
F53C C53 C50 113.12(15) . . ?
F53A C53 C50 111.47(15) . . ?
F53B C53 C50 112.22(14) . . ?
C55 C54 C59 115.76(13) . . ?
C55 C54 B1 121.65(13) . . ?
C59 C54 B1 122.02(13) . . ?
C56 C55 C54 122.25(14) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C57 C56 C55 121.14(14) . . ?
C57 C56 C60 120.81(14) . . ?
C55 C56 C60 118.05(14) . . ?
C56 C57 C58 117.70(14) . . ?
C56 C57 H57 121.1 . . ?
C58 C57 H57 121.2 . . ?
C57 C58 C59 121.16(14) . . ?
C57 C58 C61 119.17(14) . . ?
C59 C58 C61 119.61(14) . . ?
C58 C59 C54 121.96(14) . . ?
C58 C59 H59 119.0 . . ?
C54 C59 H59 119.0 . . ?
F60C C60 F60B 108.05(17) . . ?
F60C C60 F60A 105.57(16) . . ?
F60B C60 F60A 103.86(15) . . ?
F60C C60 C56 113.49(15) . . ?
F60B C60 C56 112.66(15) . . ?
F60A C60 C56 112.52(14) . . ?
F61B C61 F61C 108.26(18) . . ?
F61B C61 F61A 105.82(17) . . ?
F61C C61 F61A 104.01(16) . . ?
F61B C61 C58 112.85(15) . . ?
F61C C61 C58 112.70(15) . . ?
F61A C61 C58 112.60(14) . . ?
C67 C62 C63 115.53(14) . . ?
C67 C62 B1 121.63(13) . . ?
C63 C62 B1 122.45(13) . . ?
C64 C63 C62 121.98(15) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C65 C64 C63 121.34(15) . . ?
C65 C64 C68 120.43(15) . . ?
C63 C64 C68 118.13(15) . . ?
C64 C65 C66A 117.71(15) . . ?
C64 C65 H65 121.1 . . ?
C66A C65 H65 121.1 . . ?
C66A C67 C62 122.55(14) . . ?
C66A C67 H67 118.7 . . ?
C62 C67 H67 118.7 . . ?
F68C C68 F68A 105.78(17) . . ?
F68C C68 F68B 106.16(17) . . ?
F68A C68 F68B 105.98(17) . . ?
F68C C68 C64 113.26(16) . . ?
F68A C68 C64 113.51(16) . . ?
F68B C68 C64 111.55(16) . . ?
C65 C66A C67 120.82(15) . . ?
C65 C66A C69A 118.28(19) . . ?
C67 C66A C69A 120.38(18) . . ?
F69C C69A F69B 109.3 . . ?
F69C C69A F69A 96.4 . . ?
F69B C69A F69A 111.5 . . ?
F69C C69A C66A 113.23(15) . . ?
F69B C69A C66A 107.76(18) . . ?
F69A C69A C66A 118.18(17) . . ?
F69F C69B F69D 109.4 . . ?
F69F C69B F69E 106.3 . . ?
F69D C69B F69E 102.4 . . ?
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 2.1160(13) . ?
Ir1 C5 2.1291(15) . ?
Ir1 C6 2.1449(16) . ?
Ir1 C1 2.2241(16) . ?
Ir1 C2 2.2364(15) . ?
Ir1 P1 2.2886(4) . ?
P1 C32 1.8131(16) . ?
P1 C26 1.8163(15) . ?
P1 C25 1.8461(17) . ?
N1 C9 1.3510(19) . ?
N1 N2 1.3706(18) . ?
N2 C11 1.3657(19) . ?
N2 C24 1.465(2) . ?
C1 C2 1.392(2) . ?
C1 C8 1.503(2) . ?
C1 H1 0.95(2) . ?
C2 C3 1.518(2) . ?
C2 H2 0.94(2) . ?
C3 C4 1.545(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.510(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.414(2) . ?
C5 H5 0.96(2) . ?
C6 C7 1.528(2) . ?
C6 H6 0.93(2) . ?
C7 C8 1.542(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.403(2) . ?
C9 C12 1.472(2) . ?
C10 C11 1.384(2) . ?
C10 H10 0.9500 . ?
C11 C18 1.471(2) . ?
C12 C17 1.394(2) . ?
C12 C13 1.396(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.398(2) . ?
C18 C23 1.400(2) . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.536(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.392(2) . ?
C26 C27 1.402(2) . ?
C27 C28 1.386(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.393(2) . ?
C32 C33 1.401(2) . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(2) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
B1 C38 1.635(2) . ?
B1 C46 1.638(2) . ?
B1 C54 1.639(2) . ?
B1 C62 1.647(2) . ?
C38 C43 1.400(2) . ?
C38 C39 1.406(2) . ?
C39 C40 1.392(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(2) . ?
C40 C44 1.497(2) . ?
C41 C42 1.395(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.393(2) . ?
C42 C45 1.494(2) . ?
C43 H43 0.9500 . ?
C44 F44C 1.3292(19) . ?
C44 F44A 1.340(2) . ?
C44 F44B 1.352(2) . ?
C45 F45A 1.328(2) . ?
C45 F45B 1.343(2) . ?
C45 F45C 1.349(2) . ?
C46 C47 1.401(2) . ?
C46 C51 1.406(2) . ?
C47 C48 1.393(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(2) . ?
C48 C52 1.500(2) . ?
C49 C50 1.393(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.394(2) . ?
C50 C53 1.504(2) . ?
C51 H51 0.9500 . ?
C52 F52C 1.322(2) . ?
C52 F52A 1.328(2) . ?
C52 F52B 1.335(2) . ?
C53 F53C 1.330(2) . ?
C53 F53A 1.337(2) . ?
C53 F53B 1.339(2) . ?
C54 C55 1.402(2) . ?
C54 C59 1.406(2) . ?
C55 C56 1.393(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.387(2) . ?
C56 C60 1.499(2) . ?
C57 C58 1.392(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.395(2) . ?
C58 C61 1.502(2) . ?
C59 H59 0.9500 . ?
C60 F60C 1.324(2) . ?
C60 F60B 1.337(2) . ?
C60 F60A 1.348(2) . ?
C61 F61B 1.313(2) . ?
C61 F61C 1.336(2) . ?
C61 F61A 1.339(2) . ?
C62 C67 1.402(2) . ?
C62 C63 1.405(2) . ?
C63 C64 1.397(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(2) . ?
C64 C68 1.498(2) . ?
C65 C66A 1.392(2) . ?
C65 H65 0.9500 . ?
C67 C66A 1.394(2) . ?
C67 H67 0.9500 . ?
C68 F68C 1.329(3) . ?
C68 F68A 1.338(2) . ?
C68 F68B 1.343(2) . ?
C66A C69A 1.499(2) . ?
C69A F69C 1.3330 . ?
C69A F69B 1.3334 . ?
C69A F69A 1.3344 . ?
C69B F69F 1.3327 . ?
C69B F69D 1.3340 . ?
C69B F69E 1.3342 . ?
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
N1 Ir1 P1 C32 -84.40(7) . . . . ?
C5 Ir1 P1 C32 81.75(7) . . . . ?
C6 Ir1 P1 C32 120.38(7) . . . . ?
C1 Ir1 P1 C32 -162.68(13) . . . . ?
C2 Ir1 P1 C32 19.18(18) . . . . ?
N1 Ir1 P1 C26 151.57(7) . . . . ?
C5 Ir1 P1 C26 -42.28(8) . . . . ?
C6 Ir1 P1 C26 -3.65(8) . . . . ?
C1 Ir1 P1 C26 73.29(14) . . . . ?
C2 Ir1 P1 C26 -104.85(18) . . . . ?
N1 Ir1 P1 C25 33.55(7) . . . . ?
C5 Ir1 P1 C25 -160.31(8) . . . . ?
C6 Ir1 P1 C25 -121.67(8) . . . . ?
C1 Ir1 P1 C25 -44.73(14) . . . . ?
C2 Ir1 P1 C25 137.13(18) . . . . ?
C5 Ir1 N1 C9 43.4(3) . . . . ?
C6 Ir1 N1 C9 -133.21(16) . . . . ?
C1 Ir1 N1 C9 -70.08(15) . . . . ?
C2 Ir1 N1 C9 -34.49(16) . . . . ?
P1 Ir1 N1 C9 131.24(15) . . . . ?
C5 Ir1 N1 N2 -151.2(2) . . . . ?
C6 Ir1 N1 N2 32.3(2) . . . . ?
C1 Ir1 N1 N2 95.40(11) . . . . ?
C2 Ir1 N1 N2 130.99(11) . . . . ?
P1 Ir1 N1 N2 -63.28(10) . . . . ?
C9 N1 N2 C11 1.45(17) . . . . ?
Ir1 N1 N2 C11 -167.78(10) . . . . ?
C9 N1 N2 C24 -163.89(14) . . . . ?
Ir1 N1 N2 C24 26.88(18) . . . . ?
N1 Ir1 C1 C2 102.89(10) . . . . ?
C5 Ir1 C1 C2 -64.33(10) . . . . ?
C6 Ir1 C1 C2 -99.42(10) . . . . ?
P1 Ir1 C1 C2 -179.20(9) . . . . ?
N1 Ir1 C1 C8 -135.71(12) . . . . ?
C5 Ir1 C1 C8 57.07(12) . . . . ?
C6 Ir1 C1 C8 21.98(12) . . . . ?
C2 Ir1 C1 C8 121.40(16) . . . . ?
P1 Ir1 C1 C8 -57.81(19) . . . . ?
C8 C1 C2 C3 1.7(3) . . . . ?
Ir1 C1 C2 C3 103.79(15) . . . . ?
C8 C1 C2 Ir1 -102.07(16) . . . . ?
N1 Ir1 C2 C1 -78.81(10) . . . . ?
C5 Ir1 C2 C1 114.90(11) . . . . ?
C6 Ir1 C2 C1 76.67(10) . . . . ?
P1 Ir1 C2 C1 178.82(14) . . . . ?
N1 Ir1 C2 C3 161.00(12) . . . . ?
C5 Ir1 C2 C3 -5.29(12) . . . . ?
C6 Ir1 C2 C3 -43.52(12) . . . . ?
C1 Ir1 C2 C3 -120.19(16) . . . . ?
P1 Ir1 C2 C3 58.6(2) . . . . ?
C1 C2 C3 C4 -94.55(19) . . . . ?
Ir1 C2 C3 C4 -13.11(18) . . . . ?
C2 C3 C4 C5 33.3(2) . . . . ?
C3 C4 C5 C6 43.6(2) . . . . ?
C3 C4 C5 Ir1 -37.63(18) . . . . ?
N1 Ir1 C5 C6 -177.7(2) . . . . ?
C1 Ir1 C5 C6 -65.15(10) . . . . ?
C2 Ir1 C5 C6 -97.95(10) . . . . ?
P1 Ir1 C5 C6 95.15(9) . . . . ?
N1 Ir1 C5 C4 -56.8(3) . . . . ?
C6 Ir1 C5 C4 120.93(16) . . . . ?
C1 Ir1 C5 C4 55.78(12) . . . . ?
C2 Ir1 C5 C4 22.98(12) . . . . ?
P1 Ir1 C5 C4 -143.92(11) . . . . ?
C4 C5 C6 C7 3.7(3) . . . . ?
Ir1 C5 C6 C7 106.71(15) . . . . ?
C4 C5 C6 Ir1 -103.06(15) . . . . ?
N1 Ir1 C6 C5 178.69(12) . . . . ?
C1 Ir1 C6 C5 113.87(10) . . . . ?
C2 Ir1 C6 C5 78.03(10) . . . . ?
P1 Ir1 C6 C5 -87.65(9) . . . . ?
N1 Ir1 C6 C7 58.89(19) . . . . ?
C5 Ir1 C6 C7 -119.79(16) . . . . ?
C1 Ir1 C6 C7 -5.92(12) . . . . ?
C2 Ir1 C6 C7 -41.76(12) . . . . ?
P1 Ir1 C6 C7 152.56(11) . . . . ?
C5 C6 C7 C8 -93.0(2) . . . . ?
Ir1 C6 C7 C8 -11.03(18) . . . . ?
C2 C1 C8 C7 47.1(2) . . . . ?
Ir1 C1 C8 C7 -34.56(17) . . . . ?
C6 C7 C8 C1 30.5(2) . . . . ?
N2 N1 C9 C10 -1.69(17) . . . . ?
Ir1 N1 C9 C10 164.99(12) . . . . ?
N2 N1 C9 C12 175.53(14) . . . . ?
Ir1 N1 C9 C12 -17.8(2) . . . . ?
N1 C9 C10 C11 1.33(19) . . . . ?
C12 C9 C10 C11 -175.72(16) . . . . ?
N1 N2 C11 C10 -0.64(17) . . . . ?
C24 N2 C11 C10 163.26(15) . . . . ?
N1 N2 C11 C18 178.35(14) . . . . ?
C24 N2 C11 C18 -17.8(2) . . . . ?
C9 C10 C11 N2 -0.41(18) . . . . ?
C9 C10 C11 C18 -179.33(16) . . . . ?
N1 C9 C12 C17 153.86(17) . . . . ?
C10 C9 C12 C17 -29.4(3) . . . . ?
N1 C9 C12 C13 -27.3(2) . . . . ?
C10 C9 C12 C13 149.39(18) . . . . ?
C17 C12 C13 C14 -2.0(3) . . . . ?
C9 C12 C13 C14 179.21(17) . . . . ?
C12 C13 C14 C15 1.7(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C12 0.1(4) . . . . ?
C13 C12 C17 C16 1.1(3) . . . . ?
C9 C12 C17 C16 179.9(2) . . . . ?
N2 C11 C18 C19 -41.5(2) . . . . ?
C10 C11 C18 C19 137.29(19) . . . . ?
N2 C11 C18 C23 141.78(17) . . . . ?
C10 C11 C18 C23 -39.5(3) . . . . ?
C23 C18 C19 C20 -1.5(3) . . . . ?
C11 C18 C19 C20 -178.27(17) . . . . ?
C18 C19 C20 C21 1.5(3) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C21 C22 C23 C18 0.7(3) . . . . ?
C19 C18 C23 C22 0.4(3) . . . . ?
C11 C18 C23 C22 177.28(17) . . . . ?
C11 N2 C24 C25 -109.32(17) . . . . ?
N1 N2 C24 C25 53.30(19) . . . . ?
N2 C24 C25 P1 -74.59(15) . . . . ?
C32 P1 C25 C24 143.43(11) . . . . ?
C26 P1 C25 C24 -107.40(12) . . . . ?
Ir1 P1 C25 C24 18.33(13) . . . . ?
C32 P1 C26 C31 -25.53(15) . . . . ?
C25 P1 C26 C31 -136.11(14) . . . . ?
Ir1 P1 C26 C31 104.94(13) . . . . ?
C32 P1 C26 C27 159.68(13) . . . . ?
C25 P1 C26 C27 49.10(15) . . . . ?
Ir1 P1 C26 C27 -69.85(14) . . . . ?
C31 C26 C27 C28 -0.6(3) . . . . ?
P1 C26 C27 C28 174.33(14) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C28 C29 C30 C31 -0.8(3) . . . . ?
C27 C26 C31 C30 0.3(3) . . . . ?
P1 C26 C31 C30 -174.42(14) . . . . ?
C29 C30 C31 C26 0.4(3) . . . . ?
C26 P1 C32 C37 103.88(13) . . . . ?
C25 P1 C32 C37 -145.73(13) . . . . ?
Ir1 P1 C32 C37 -26.99(14) . . . . ?
C26 P1 C32 C33 -72.69(14) . . . . ?
C25 P1 C32 C33 37.70(15) . . . . ?
Ir1 P1 C32 C33 156.45(11) . . . . ?
C37 C32 C33 C34 1.7(3) . . . . ?
P1 C32 C33 C34 178.25(14) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
C34 C35 C36 C37 1.0(3) . . . . ?
C33 C32 C37 C36 -1.0(2) . . . . ?
P1 C32 C37 C36 -177.63(13) . . . . ?
C35 C36 C37 C32 -0.3(3) . . . . ?
C46 B1 C38 C43 146.59(14) . . . . ?
C54 B1 C38 C43 30.1(2) . . . . ?
C62 B1 C38 C43 -92.77(16) . . . . ?
C46 B1 C38 C39 -41.34(18) . . . . ?
C54 B1 C38 C39 -157.86(13) . . . . ?
C62 B1 C38 C39 79.29(16) . . . . ?
C43 C38 C39 C40 -0.5(2) . . . . ?
B1 C38 C39 C40 -173.21(14) . . . . ?
C38 C39 C40 C41 0.5(2) . . . . ?
C38 C39 C40 C44 178.70(15) . . . . ?
C39 C40 C41 C42 0.0(2) . . . . ?
C44 C40 C41 C42 -178.14(15) . . . . ?
C40 C41 C42 C43 -0.5(2) . . . . ?
C40 C41 C42 C45 -179.65(15) . . . . ?
C41 C42 C43 C38 0.4(2) . . . . ?
C45 C42 C43 C38 179.55(15) . . . . ?
C39 C38 C43 C42 0.1(2) . . . . ?
B1 C38 C43 C42 172.43(14) . . . . ?
C41 C40 C44 F44C -13.8(2) . . . . ?
C39 C40 C44 F44C 167.96(15) . . . . ?
C41 C40 C44 F44A -134.59(16) . . . . ?
C39 C40 C44 F44A 47.2(2) . . . . ?
C41 C40 C44 F44B 107.92(17) . . . . ?
C39 C40 C44 F44B -70.3(2) . . . . ?
C43 C42 C45 F45A -106.11(19) . . . . ?
C41 C42 C45 F45A 73.1(2) . . . . ?
C43 C42 C45 F45B 14.8(2) . . . . ?
C41 C42 C45 F45B -165.99(15) . . . . ?
C43 C42 C45 F45C 134.19(16) . . . . ?
C41 C42 C45 F45C -46.6(2) . . . . ?
C38 B1 C46 C47 155.76(13) . . . . ?
C54 B1 C46 C47 -80.84(16) . . . . ?
C62 B1 C46 C47 40.82(18) . . . . ?
C38 B1 C46 C51 -31.33(19) . . . . ?
C54 B1 C46 C51 92.06(16) . . . . ?
C62 B1 C46 C51 -146.28(14) . . . . ?
C51 C46 C47 C48 0.7(2) . . . . ?
B1 C46 C47 C48 174.07(14) . . . . ?
C46 C47 C48 C49 0.3(2) . . . . ?
C46 C47 C48 C52 178.45(14) . . . . ?
C47 C48 C49 C50 -0.7(2) . . . . ?
C52 C48 C49 C50 -178.76(14) . . . . ?
C48 C49 C50 C51 0.0(2) . . . . ?
C48 C49 C50 C53 -177.47(15) . . . . ?
C49 C50 C51 C46 1.0(2) . . . . ?
C53 C50 C51 C46 178.54(14) . . . . ?
C47 C46 C51 C50 -1.3(2) . . . . ?
B1 C46 C51 C50 -174.56(14) . . . . ?
C49 C48 C52 F52C -21.2(2) . . . . ?
C47 C48 C52 F52C 160.71(16) . . . . ?
C49 C48 C52 F52A -142.29(17) . . . . ?
C47 C48 C52 F52A 39.6(2) . . . . ?
C49 C48 C52 F52B 98.8(2) . . . . ?
C47 C48 C52 F52B -79.3(2) . . . . ?
C49 C50 C53 F53C -18.6(2) . . . . ?
C51 C50 C53 F53C 163.86(16) . . . . ?
C49 C50 C53 F53A 101.78(18) . . . . ?
C51 C50 C53 F53A -75.8(2) . . . . ?
C49 C50 C53 F53B -139.24(16) . . . . ?
C51 C50 C53 F53B 43.2(2) . . . . ?
C38 B1 C54 C55 -147.46(14) . . . . ?
C46 B1 C54 C55 91.41(16) . . . . ?
C62 B1 C54 C55 -30.02(19) . . . . ?
C38 B1 C54 C59 41.61(19) . . . . ?
C46 B1 C54 C59 -79.51(16) . . . . ?
C62 B1 C54 C59 159.05(13) . . . . ?
C59 C54 C55 C56 -2.0(2) . . . . ?
B1 C54 C55 C56 -173.48(14) . . . . ?
C54 C55 C56 C57 1.7(2) . . . . ?
C54 C55 C56 C60 -178.67(15) . . . . ?
C55 C56 C57 C58 -0.1(2) . . . . ?
C60 C56 C57 C58 -179.72(16) . . . . ?
C56 C57 C58 C59 -1.1(2) . . . . ?
C56 C57 C58 C61 176.07(15) . . . . ?
C57 C58 C59 C54 0.6(2) . . . . ?
C61 C58 C59 C54 -176.49(15) . . . . ?
C55 C54 C59 C58 0.9(2) . . . . ?
B1 C54 C59 C58 172.32(14) . . . . ?
C57 C56 C60 F60C 8.5(3) . . . . ?
C55 C56 C60 F60C -171.20(18) . . . . ?
C57 C56 C60 F60B -114.73(19) . . . . ?
C55 C56 C60 F60B 65.6(2) . . . . ?
C57 C56 C60 F60A 128.27(17) . . . . ?
C55 C56 C60 F60A -51.4(2) . . . . ?
C57 C58 C61 F61B -92.8(2) . . . . ?
C59 C58 C61 F61B 84.3(2) . . . . ?
C57 C58 C61 F61C 30.2(2) . . . . ?
C59 C58 C61 F61C -152.65(17) . . . . ?
C57 C58 C61 F61A 147.46(16) . . . . ?
C59 C58 C61 F61A -35.4(2) . . . . ?
C38 B1 C62 C67 -82.45(16) . . . . ?
C46 B1 C62 C67 37.41(19) . . . . ?
C54 B1 C62 C67 153.41(14) . . . . ?
C38 B1 C62 C63 90.18(16) . . . . ?
C46 B1 C62 C63 -149.96(14) . . . . ?
C54 B1 C62 C63 -33.96(19) . . . . ?
C67 C62 C63 C64 -2.2(2) . . . . ?
B1 C62 C63 C64 -175.28(14) . . . . ?
C62 C63 C64 C65 2.2(3) . . . . ?
C62 C63 C64 C68 -174.15(15) . . . . ?
C63 C64 C65 C66A 0.0(3) . . . . ?
C68 C64 C65 C66A 176.20(17) . . . . ?
C63 C62 C67 C66A 0.3(2) . . . . ?
B1 C62 C67 C66A 173.42(15) . . . . ?
C65 C64 C68 F68C 134.76(19) . . . . ?
C63 C64 C68 F68C -48.9(2) . . . . ?
C65 C64 C68 F68A 14.1(3) . . . . ?
C63 C64 C68 F68A -169.54(17) . . . . ?
C65 C64 C68 F68B -105.5(2) . . . . ?
C63 C64 C68 F68B 70.8(2) . . . . ?
C64 C65 C66A C67 -1.9(3) . . . . ?
C64 C65 C66A C69A 169.9(2) . . . . ?
C62 C67 C66A C65 1.8(3) . . . . ?
C62 C67 C66A C69A -169.9(2) . . . . ?
C65 C66A C69A F69C -13.1(2) . . . . ?
C67 C66A C69A F69C 158.79(13) . . . . ?
C65 C66A C69A F69B 107.92(17) . . . . ?
C67 C66A C69A F69B -80.23(19) . . . . ?
C65 C66A C69A F69A -124.67(15) . . . . ?
C67 C66A C69A F69A 47.2(2) . . . . ?
