#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:53:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179133 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/95/4309519.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_4309519
loop_
_publ_author_name
'Alex S. Ionkin'
'William J. Marshall'
_publ_section_title
;
Novel η1-N,η2-C,C-Binding Mode between Pyridinyl-Functionalized
Cyclopentadienyl Ligands and Iridium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6244
_journal_page_last               6247
_journal_paper_doi               10.1021/ic0505854
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C42 H38 F6 Ir N O P2'
_chemical_formula_weight         940.87
_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                 96.322(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9554(11)
_cell_length_b                   17.2237(17)
_cell_length_c                   20.213(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3790.8(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            69662
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.671
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red/orange
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      multirun
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregularblock
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .14
_refine_diff_density_max         2.339
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         9337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.131
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0195P)²+4.6216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                7932
_reflns_number_total             9337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0505854si20050415_090320_2.cif
_cod_data_source_block           03067
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3790.9(7)
_cod_database_code               4309519
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 0.412644(8) 0.243737(5) 0.220010(4) 0.01986(3) Uani 1 1 d . . .
P1 P 0.60440(6) 0.27922(4) 0.26166(3) 0.02287(13) Uani 1 1 d . . .
P2 P 0.30531(6) 0.36136(4) 0.22783(3) 0.02461(13) Uani 1 1 d . . .
F1 F 0.69636(17) 0.41111(11) 0.09274(10) 0.0487(5) Uani 1 1 d . . .
F2 F 0.55673(16) 0.42539(9) 0.15879(9) 0.0391(4) Uani 1 1 d . . .
F3 F 0.50607(18) 0.40291(10) 0.05485(9) 0.0478(5) Uani 1 1 d . . .
F4 F 0.56367(18) 0.26408(11) 0.00727(8) 0.0444(4) Uani 1 1 d . . .
F5 F 0.62708(17) 0.17453(10) 0.07626(9) 0.0440(4) Uani 1 1 d . . .
F6 F 0.74885(17) 0.26698(11) 0.05547(9) 0.0458(4) Uani 1 1 d . . .
O1 O 0.46869(16) 0.27510(10) 0.12913(8) 0.0238(4) Uani 1 1 d . . .
C1 C 0.6815(2) 0.28100(17) 0.18511(13) 0.0299(6) Uani 1 1 d . . .
H1A H 0.7440 0.3211 0.1887 0.036 Uiso 1 1 calc R . .
H1B H 0.7214 0.2315 0.1797 0.036 Uiso 1 1 calc R . .
C2 C 0.5877(2) 0.29704(15) 0.12345(12) 0.0253(5) Uani 1 1 d . . .
C3 C 0.5874(3) 0.38415(16) 0.10667(14) 0.0317(6) Uani 1 1 d . . .
C4 C 0.6319(3) 0.25119(16) 0.06511(14) 0.0323(6) Uani 1 1 d . . .
C5 C 0.6959(2) 0.20906(14) 0.31362(12) 0.0241(5) Uani 1 1 d . . .
C6 C 0.7085(2) 0.13396(16) 0.28953(14) 0.0297(6) Uani 1 1 d . . .
H6A H 0.6718 0.1210 0.2473 0.036 Uiso 1 1 calc R . .
C7 C 0.7746(3) 0.07867(16) 0.32752(15) 0.0356(6) Uani 1 1 d . . .
H7A H 0.7828 0.0290 0.3105 0.043 Uiso 1 1 calc R . .
C8 C 0.8288(3) 0.09659(17) 0.39088(15) 0.0390(7) Uani 1 1 d . . .
H8A H 0.8743 0.0594 0.4162 0.047 Uiso 1 1 calc R . .
C9 C 0.8147(3) 0.16997(17) 0.41604(15) 0.0388(7) Uani 1 1 d . . .
H9A H 0.8490 0.1819 0.4590 0.047 Uiso 1 1 calc R . .
C10 C 0.7496(3) 0.22622(17) 0.37762(15) 0.0340(6) Uani 1 1 d . . .
H10A H 0.7418 0.2758 0.3948 0.041 Uiso 1 1 calc R . .
C11 C 0.6481(3) 0.36937(15) 0.30627(14) 0.0299(6) Uani 1 1 d . . .
C12 C 0.7632(3) 0.40384(17) 0.30532(16) 0.0397(7) Uani 1 1 d . . .
H12A H 0.8182 0.3838 0.2778 0.048 Uiso 1 1 calc R . .
C13 C 0.7964(3) 0.46772(18) 0.34510(18) 0.0486(9) Uani 1 1 d . . .
H13A H 0.8728 0.4907 0.3436 0.058 Uiso 1 1 calc R . .
C14 C 0.7163(4) 0.49711(19) 0.38674(18) 0.0528(9) Uani 1 1 d . . .
H14A H 0.7391 0.5395 0.4138 0.063 Uiso 1 1 calc R . .
C15 C 0.6026(3) 0.4637(2) 0.38836(17) 0.0496(8) Uani 1 1 d . . .
H15A H 0.5484 0.4837 0.4164 0.059 Uiso 1 1 calc R . .
C16 C 0.5686(3) 0.40018(17) 0.34826(15) 0.0366(6) Uani 1 1 d . . .
H16A H 0.4915 0.3780 0.3495 0.044 Uiso 1 1 calc R . .
C17 C 0.3028(2) 0.15030(14) 0.17007(12) 0.0238(5) Uani 1 1 d . . .
C18 C 0.2383(3) 0.15357(15) 0.10346(13) 0.0291(6) Uani 1 1 d . . .
C19 C 0.1142(3) 0.15142(17) 0.10843(15) 0.0345(6) Uani 1 1 d . . .
C20 C 0.0943(3) 0.14611(16) 0.17797(15) 0.0337(6) Uani 1 1 d . . .
C21 C 0.2070(2) 0.14379(15) 0.21509(13) 0.0274(5) Uani 1 1 d . . .
C22 C 0.4305(2) 0.12800(14) 0.19009(13) 0.0239(5) Uani 1 1 d . . .
H22 H 0.481(3) 0.1193(18) 0.1541(15) 0.037(8) Uiso 1 1 d . . .
H22' H 0.448(3) 0.0899(18) 0.2275(14) 0.030(8) Uiso 1 1 d . . .
C23 C 0.2998(3) 0.15510(18) 0.04062(13) 0.0368(7) Uani 1 1 d . . .
H23A H 0.2425 0.1389 0.0039 0.055 Uiso 1 1 calc R . .
H23B H 0.3689 0.1205 0.0450 0.055 Uiso 1 1 calc R . .
H23C H 0.3273 0.2069 0.0328 0.055 Uiso 1 1 calc R . .
C24 C 0.0141(3) 0.1588(2) 0.05158(17) 0.0505(9) Uani 1 1 d . . .
H24A H 0.0482 0.1516 0.0102 0.076 Uiso 1 1 calc R . .
H24B H -0.0223 0.2095 0.0524 0.076 Uiso 1 1 calc R . .
H24C H -0.0475 0.1200 0.0559 0.076 Uiso 1 1 calc R . .
C25 C -0.0295(3) 0.1530(2) 0.2027(2) 0.0574(10) Uani 1 1 d . . .
H25A H -0.0195 0.1679 0.2488 0.086 Uiso 1 1 calc R . .
H25B H -0.0710 0.1039 0.1981 0.086 Uiso 1 1 calc R . .
H25C H -0.0772 0.1915 0.1772 0.086 Uiso 1 1 calc R . .
C26 C 0.2420(2) 0.15007(15) 0.28588(14) 0.0282(5) Uani 1 1 d . . .
C27 C 0.1836(3) 0.11549(18) 0.33656(15) 0.0400(7) Uani 1 1 d . . .
H27A H 0.1152 0.0841 0.3260 0.048 Uiso 1 1 calc R . .
C28 C 0.2277(3) 0.1279(2) 0.40208(16) 0.0462(8) Uani 1 1 d . . .
H28A H 0.1883 0.1060 0.4360 0.055 Uiso 1 1 calc R . .
C29 C 0.3307(3) 0.17319(19) 0.41700(15) 0.0420(7) Uani 1 1 d . . .
H29A H 0.3620 0.1818 0.4611 0.050 Uiso 1 1 calc R . .
C30 C 0.3868(3) 0.20557(17) 0.36591(13) 0.0325(6) Uani 1 1 d . . .
H30A H 0.4572 0.2353 0.3763 0.039 Uiso 1 1 calc R . .
N31 N 0.34374(19) 0.19586(12) 0.30163(10) 0.0263(7) Uani 1 1 d . . .
C32 C 0.1874(3) 0.38764(16) 0.16044(14) 0.0306(6) Uani 1 1 d . . .
C33 C 0.1894(3) 0.35511(18) 0.09811(15) 0.0396(7) Uani 1 1 d . . .
H33A H 0.2509 0.3201 0.0905 0.048 Uiso 1 1 calc R . .
C34 C 0.0999(3) 0.3745(2) 0.04672(16) 0.0495(8) Uani 1 1 d . . .
H34A H 0.1020 0.3527 0.0048 0.059 Uiso 1 1 calc R . .
C35 C 0.0081(3) 0.4259(2) 0.05769(18) 0.0505(9) Uani 1 1 d . . .
H35A H -0.0524 0.4381 0.0233 0.061 Uiso 1 1 calc R . .
C36 C 0.0056(3) 0.4592(2) 0.11885(19) 0.0588(10) Uani 1 1 d . . .
H36A H -0.0561 0.4944 0.1259 0.071 Uiso 1 1 calc R . .
C37 C 0.0951(3) 0.4405(2) 0.17078(17) 0.0486(8) Uani 1 1 d . . .
H37A H 0.0933 0.4633 0.2124 0.058 Uiso 1 1 calc R . .
C38 C 0.2264(3) 0.37692(15) 0.30118(13) 0.0296(6) Uani 1 1 d . . .
C39 C 0.1335(3) 0.32499(17) 0.31426(15) 0.0361(6) Uani 1 1 d . . .
H39A H 0.1124 0.2843 0.2850 0.043 Uiso 1 1 calc R . .
C40 C 0.0731(3) 0.3339(2) 0.37035(17) 0.0481(8) Uani 1 1 d . . .
H40A H 0.0116 0.2991 0.3786 0.058 Uiso 1 1 calc R . .
C41 C 0.1034(4) 0.3939(2) 0.41411(17) 0.0545(10) Uani 1 1 d . . .
H41A H 0.0634 0.3991 0.4521 0.065 Uiso 1 1 calc R . .
C42 C 0.1934(4) 0.4462(2) 0.40149(16) 0.0496(9) Uani 1 1 d . . .
H42A H 0.2133 0.4869 0.4309 0.060 Uiso 1 1 calc R . .
C43 C 0.2548(3) 0.43848(17) 0.34475(15) 0.0368(6) Uani 1 1 d . . .
H43A H 0.3145 0.4744 0.3362 0.044 Uiso 1 1 calc R . .
H2 H 0.371(2) 0.4275(16) 0.2318(13) 0.025(7) Uiso 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'
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'
N N 0.0061 0.0033 '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
N31 Ir1 O1 169.99(8) . . ?
N31 Ir1 C22 84.52(9) . . ?
O1 Ir1 C22 86.91(9) . . ?
N31 Ir1 C17 81.01(9) . . ?
O1 Ir1 C17 89.10(8) . . ?
C22 Ir1 C17 39.85(10) . . ?
N31 Ir1 P1 102.56(6) . . ?
O1 Ir1 P1 84.59(5) . . ?
C22 Ir1 P1 104.60(7) . . ?
C17 Ir1 P1 144.30(7) . . ?
N31 Ir1 P2 93.49(6) . . ?
O1 Ir1 P2 91.96(5) . . ?
C22 Ir1 P2 154.02(7) . . ?
C17 Ir1 P2 114.22(7) . . ?
P1 Ir1 P2 101.11(2) . . ?
C5 P1 C11 100.39(12) . . ?
C5 P1 C1 102.75(12) . . ?
C11 P1 C1 106.26(13) . . ?
C5 P1 Ir1 117.65(8) . . ?
C11 P1 Ir1 126.47(9) . . ?
C1 P1 Ir1 100.65(9) . . ?
C38 P2 C32 102.17(13) . . ?
C38 P2 Ir1 117.87(9) . . ?
C32 P2 Ir1 118.67(9) . . ?
C2 O1 Ir1 121.49(15) . . ?
C2 C1 P1 110.71(17) . . ?
O1 C2 C3 107.9(2) . . ?
O1 C2 C4 107.7(2) . . ?
C3 C2 C4 108.9(2) . . ?
O1 C2 C1 115.8(2) . . ?
C3 C2 C1 109.6(2) . . ?
C4 C2 C1 106.7(2) . . ?
F3 C3 F1 106.5(2) . . ?
F3 C3 F2 106.5(2) . . ?
F1 C3 F2 106.7(2) . . ?
F3 C3 C2 113.1(2) . . ?
F1 C3 C2 113.9(2) . . ?
F2 C3 C2 109.7(2) . . ?
F4 C4 F5 106.4(2) . . ?
F4 C4 F6 106.8(2) . . ?
F5 C4 F6 106.2(2) . . ?
F4 C4 C2 113.1(2) . . ?
F5 C4 C2 110.8(2) . . ?
F6 C4 C2 113.1(2) . . ?
C10 C5 C6 118.3(2) . . ?
C10 C5 P1 122.9(2) . . ?
C6 C5 P1 118.82(19) . . ?
C7 C6 C5 120.8(3) . . ?
C6 C7 C8 120.4(3) . . ?
C9 C8 C7 119.4(3) . . ?
C8 C9 C10 120.4(3) . . ?
C9 C10 C5 120.7(3) . . ?
C16 C11 C12 118.4(3) . . ?
C16 C11 P1 118.5(2) . . ?
C12 C11 P1 122.8(2) . . ?
C13 C12 C11 120.6(3) . . ?
C14 C13 C12 120.2(3) . . ?
C15 C14 C13 120.0(3) . . ?
C14 C15 C16 120.1(3) . . ?
C11 C16 C15 120.9(3) . . ?
C18 C17 C22 128.3(2) . . ?
C18 C17 C21 105.6(2) . . ?
C22 C17 C21 122.4(2) . . ?
C18 C17 Ir1 125.89(18) . . ?
C22 C17 Ir1 66.76(13) . . ?
C21 C17 Ir1 99.48(16) . . ?
C19 C18 C17 108.4(2) . . ?
C19 C18 C23 127.0(3) . . ?
C17 C18 C23 124.5(2) . . ?
C18 C19 C20 109.2(2) . . ?
C18 C19 C24 125.9(3) . . ?
C20 C19 C24 124.8(3) . . ?
C21 C20 C19 108.0(2) . . ?
C21 C20 C25 127.7(3) . . ?
C19 C20 C25 123.8(3) . . ?
C20 C21 C26 131.6(3) . . ?
C20 C21 C17 108.7(2) . . ?
C26 C21 C17 118.6(2) . . ?
C17 C22 Ir1 73.38(14) . . ?
N31 C26 C27 119.9(3) . . ?
N31 C26 C21 113.1(2) . . ?
C27 C26 C21 126.9(3) . . ?
C28 C27 C26 119.9(3) . . ?
C27 C28 C29 119.4(3) . . ?
C30 C29 C28 119.2(3) . . ?
N31 C30 C29 122.5(3) . . ?
C30 N31 C26 119.0(2) . . ?
C30 N31 Ir1 127.16(19) . . ?
C26 N31 Ir1 113.81(17) . . ?
C33 C32 C37 119.1(3) . . ?
C33 C32 P2 119.9(2) . . ?
C37 C32 P2 121.0(2) . . ?
C32 C33 C34 120.3(3) . . ?
C35 C34 C33 120.2(3) . . ?
C36 C35 C34 120.2(3) . . ?
C35 C36 C37 120.2(3) . . ?
C32 C37 C36 120.0(3) . . ?
C43 C38 C39 118.9(3) . . ?
C43 C38 P2 122.4(2) . . ?
C39 C38 P2 118.7(2) . . ?
C40 C39 C38 120.4(3) . . ?
C41 C40 C39 120.4(3) . . ?
C40 C41 C42 119.9(3) . . ?
C41 C42 C43 120.5(3) . . ?
C38 C43 C42 119.8(3) . . ?
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 N31 2.060(2) . ?
Ir1 O1 2.0715(16) . ?
Ir1 C22 2.099(2) . ?
Ir1 C17 2.188(2) . ?
Ir1 P1 2.2596(7) . ?
Ir1 P2 2.3565(7) . ?
P1 C5 1.827(3) . ?
P1 C11 1.833(3) . ?
P1 C1 1.843(3) . ?
P2 C38 1.817(3) . ?
P2 C32 1.828(3) . ?
F1 C3 1.339(3) . ?
F2 C3 1.344(3) . ?
F3 C3 1.338(3) . ?
F4 C4 1.335(3) . ?
F5 C4 1.341(3) . ?
F6 C4 1.345(3) . ?
O1 C2 1.374(3) . ?
C1 C2 1.550(4) . ?
C2 C3 1.538(4) . ?
C2 C4 1.541(4) . ?
C5 C10 1.393(4) . ?
C5 C6 1.394(4) . ?
C6 C7 1.378(4) . ?
C7 C8 1.386(4) . ?
C8 C9 1.377(4) . ?
C9 C10 1.389(4) . ?
C11 C16 1.387(4) . ?
C11 C12 1.396(4) . ?
C12 C13 1.387(4) . ?
C13 C14 1.377(5) . ?
C14 C15 1.376(5) . ?
C15 C16 1.387(4) . ?
C17 C18 1.451(4) . ?
C17 C22 1.464(4) . ?
C17 C21 1.468(3) . ?
C18 C19 1.374(4) . ?
C18 C23 1.502(4) . ?
C19 C20 1.449(4) . ?
C19 C24 1.504(4) . ?
C20 C21 1.373(4) . ?
C20 C25 1.501(4) . ?
C21 C26 1.444(4) . ?
C26 N31 1.374(3) . ?
C26 C27 1.399(4) . ?
C27 C28 1.375(5) . ?
C28 C29 1.377(5) . ?
C29 C30 1.377(4) . ?
C30 N31 1.343(3) . ?
C32 C33 1.381(4) . ?
C32 C37 1.393(4) . ?
C33 C34 1.389(4) . ?
C34 C35 1.376(5) . ?
C35 C36 1.365(5) . ?
C36 C37 1.393(5) . ?
C38 C43 1.392(4) . ?
C38 C39 1.401(4) . ?
C39 C40 1.383(4) . ?
C40 C41 1.377(5) . ?
C41 C42 1.380(5) . ?
C42 C43 1.399(4) . ?
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
N31 Ir1 P1 C5 46.07(11) . . . . ?
O1 Ir1 P1 C5 -126.84(11) . . . . ?
C22 Ir1 P1 C5 -41.46(12) . . . . ?
C17 Ir1 P1 C5 -45.97(15) . . . . ?
P2 Ir1 P1 C5 142.23(10) . . . . ?
N31 Ir1 P1 C11 -83.77(13) . . . . ?
O1 Ir1 P1 C11 103.33(12) . . . . ?
C22 Ir1 P1 C11 -171.30(13) . . . . ?
C17 Ir1 P1 C11 -175.81(15) . . . . ?
P2 Ir1 P1 C11 12.39(11) . . . . ?
N31 Ir1 P1 C1 156.68(11) . . . . ?
O1 Ir1 P1 C1 -16.23(11) . . . . ?
C22 Ir1 P1 C1 69.15(12) . . . . ?
C17 Ir1 P1 C1 64.63(15) . . . . ?
P2 Ir1 P1 C1 -107.16(10) . . . . ?
N31 Ir1 P2 C38 8.74(12) . . . . ?
O1 Ir1 P2 C38 -179.66(12) . . . . ?
C22 Ir1 P2 C38 93.4(2) . . . . ?
C17 Ir1 P2 C38 90.45(13) . . . . ?
P1 Ir1 P2 C38 -94.79(11) . . . . ?
N31 Ir1 P2 C32 -115.39(12) . . . . ?
O1 Ir1 P2 C32 56.21(12) . . . . ?
C22 Ir1 P2 C32 -30.7(2) . . . . ?
C17 Ir1 P2 C32 -33.68(13) . . . . ?
P1 Ir1 P2 C32 141.08(11) . . . . ?
N31 Ir1 O1 C2 -131.0(4) . . . . ?
C22 Ir1 O1 C2 -99.88(19) . . . . ?
C17 Ir1 O1 C2 -139.70(18) . . . . ?
P1 Ir1 O1 C2 5.11(17) . . . . ?
P2 Ir1 O1 C2 106.10(17) . . . . ?
C5 P1 C1 C2 148.19(19) . . . . ?
C11 P1 C1 C2 -106.8(2) . . . . ?
Ir1 P1 C1 C2 26.4(2) . . . . ?
Ir1 O1 C2 C3 -111.36(19) . . . . ?
Ir1 O1 C2 C4 131.19(17) . . . . ?
Ir1 O1 C2 C1 11.9(3) . . . . ?
P1 C1 C2 O1 -26.3(3) . . . . ?
P1 C1 C2 C3 96.0(2) . . . . ?
P1 C1 C2 C4 -146.15(19) . . . . ?
O1 C2 C3 F3 -51.4(3) . . . . ?
C4 C2 C3 F3 65.2(3) . . . . ?
C1 C2 C3 F3 -178.3(2) . . . . ?
O1 C2 C3 F1 -173.2(2) . . . . ?
C4 C2 C3 F1 -56.6(3) . . . . ?
C1 C2 C3 F1 59.9(3) . . . . ?
O1 C2 C3 F2 67.3(3) . . . . ?
C4 C2 C3 F2 -176.0(2) . . . . ?
C1 C2 C3 F2 -59.6(3) . . . . ?
O1 C2 C4 F4 59.5(3) . . . . ?
C3 C2 C4 F4 -57.3(3) . . . . ?
C1 C2 C4 F4 -175.6(2) . . . . ?
O1 C2 C4 F5 -59.9(3) . . . . ?
C3 C2 C4 F5 -176.7(2) . . . . ?
C1 C2 C4 F5 65.1(3) . . . . ?
O1 C2 C4 F6 -178.9(2) . . . . ?
C3 C2 C4 F6 64.3(3) . . . . ?
C1 C2 C4 F6 -54.0(3) . . . . ?
C11 P1 C5 C10 15.6(3) . . . . ?
C1 P1 C5 C10 125.1(2) . . . . ?
Ir1 P1 C5 C10 -125.5(2) . . . . ?
C11 P1 C5 C6 -167.2(2) . . . . ?
C1 P1 C5 C6 -57.7(2) . . . . ?
Ir1 P1 C5 C6 51.7(2) . . . . ?
C10 C5 C6 C7 -1.4(4) . . . . ?
P1 C5 C6 C7 -178.7(2) . . . . ?
C5 C6 C7 C8 0.7(5) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C7 C8 C9 C10 -1.7(5) . . . . ?
C8 C9 C10 C5 1.1(5) . . . . ?
C6 C5 C10 C9 0.5(4) . . . . ?
P1 C5 C10 C9 177.7(2) . . . . ?
C5 P1 C11 C16 -100.5(2) . . . . ?
C1 P1 C11 C16 152.8(2) . . . . ?
Ir1 P1 C11 C16 35.8(3) . . . . ?
C5 P1 C11 C12 72.6(3) . . . . ?
C1 P1 C11 C12 -34.1(3) . . . . ?
Ir1 P1 C11 C12 -151.2(2) . . . . ?
C16 C11 C12 C13 -0.5(4) . . . . ?
P1 C11 C12 C13 -173.6(2) . . . . ?
C11 C12 C13 C14 0.9(5) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C12 C11 C16 C15 0.0(4) . . . . ?
P1 C11 C16 C15 173.3(2) . . . . ?
C14 C15 C16 C11 0.2(5) . . . . ?
N31 Ir1 C17 C18 146.3(2) . . . . ?
O1 Ir1 C17 C18 -35.2(2) . . . . ?
C22 Ir1 C17 C18 -121.5(3) . . . . ?
P1 Ir1 C17 C18 -114.6(2) . . . . ?
P2 Ir1 C17 C18 56.5(2) . . . . ?
N31 Ir1 C17 C22 -92.22(15) . . . . ?
O1 Ir1 C17 C22 86.25(14) . . . . ?
P1 Ir1 C17 C22 6.8(2) . . . . ?
P2 Ir1 C17 C22 177.99(12) . . . . ?
N31 Ir1 C17 C21 29.07(16) . . . . ?
O1 Ir1 C17 C21 -152.46(16) . . . . ?
C22 Ir1 C17 C21 121.3(2) . . . . ?
P1 Ir1 C17 C21 128.11(14) . . . . ?
P2 Ir1 C17 C21 -60.72(17) . . . . ?
C22 C17 C18 C19 159.9(3) . . . . ?
C21 C17 C18 C19 1.6(3) . . . . ?
Ir1 C17 C18 C19 -112.9(2) . . . . ?
C22 C17 C18 C23 -17.4(4) . . . . ?
C21 C17 C18 C23 -175.8(2) . . . . ?
Ir1 C17 C18 C23 69.8(3) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C23 C18 C19 C20 176.8(3) . . . . ?
C17 C18 C19 C24 175.7(3) . . . . ?
C23 C18 C19 C24 -7.0(5) . . . . ?
C18 C19 C20 C21 -1.0(3) . . . . ?
C24 C19 C20 C21 -177.2(3) . . . . ?
C18 C19 C20 C25 171.7(3) . . . . ?
C24 C19 C20 C25 -4.5(5) . . . . ?
C19 C20 C21 C26 169.5(3) . . . . ?
C25 C20 C21 C26 -2.8(5) . . . . ?
C19 C20 C21 C17 1.9(3) . . . . ?
C25 C20 C21 C17 -170.4(3) . . . . ?
C18 C17 C21 C20 -2.2(3) . . . . ?
C22 C17 C21 C20 -162.1(2) . . . . ?
Ir1 C17 C21 C20 129.4(2) . . . . ?
C18 C17 C21 C26 -171.6(2) . . . . ?
C22 C17 C21 C26 28.4(4) . . . . ?
Ir1 C17 C21 C26 -40.0(3) . . . . ?
C18 C17 C22 Ir1 118.3(3) . . . . ?
C21 C17 C22 Ir1 -86.6(2) . . . . ?
N31 Ir1 C22 C17 82.53(14) . . . . ?
O1 Ir1 C22 C17 -92.30(14) . . . . ?
P1 Ir1 C22 C17 -175.89(12) . . . . ?
P2 Ir1 C22 C17 -4.2(3) . . . . ?
C20 C21 C26 N31 -137.5(3) . . . . ?
C17 C21 C26 N31 29.1(3) . . . . ?
C20 C21 C26 C27 42.3(5) . . . . ?
C17 C21 C26 C27 -151.2(3) . . . . ?
N31 C26 C27 C28 0.5(4) . . . . ?
C21 C26 C27 C28 -179.2(3) . . . . ?
C26 C27 C28 C29 -1.3(5) . . . . ?
C27 C28 C29 C30 0.5(5) . . . . ?
C28 C29 C30 N31 1.2(5) . . . . ?
C29 C30 N31 C26 -2.0(4) . . . . ?
C29 C30 N31 Ir1 177.4(2) . . . . ?
C27 C26 N31 C30 1.1(4) . . . . ?
C21 C26 N31 C30 -179.1(2) . . . . ?
C27 C26 N31 Ir1 -178.3(2) . . . . ?
C21 C26 N31 Ir1 1.5(3) . . . . ?
O1 Ir1 N31 C30 153.2(4) . . . . ?
C22 Ir1 N31 C30 122.0(2) . . . . ?
C17 Ir1 N31 C30 162.1(2) . . . . ?
P1 Ir1 N31 C30 18.3(2) . . . . ?
P2 Ir1 N31 C30 -84.0(2) . . . . ?
O1 Ir1 N31 C26 -27.4(5) . . . . ?
C22 Ir1 N31 C26 -58.59(18) . . . . ?
C17 Ir1 N31 C26 -18.55(17) . . . . ?
P1 Ir1 N31 C26 -162.37(16) . . . . ?
P2 Ir1 N31 C26 95.43(17) . . . . ?
C38 P2 C32 C33 -153.1(2) . . . . ?
Ir1 P2 C32 C33 -21.6(3) . . . . ?
C38 P2 C32 C37 27.1(3) . . . . ?
Ir1 P2 C32 C37 158.6(2) . . . . ?
C37 C32 C33 C34 -0.5(5) . . . . ?
P2 C32 C33 C34 179.7(3) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C33 C34 C35 C36 1.1(6) . . . . ?
C34 C35 C36 C37 -0.8(6) . . . . ?
C33 C32 C37 C36 0.8(5) . . . . ?
P2 C32 C37 C36 -179.5(3) . . . . ?
C35 C36 C37 C32 -0.1(6) . . . . ?
C32 P2 C38 C43 -108.4(2) . . . . ?
Ir1 P2 C38 C43 119.6(2) . . . . ?
C32 P2 C38 C39 71.6(2) . . . . ?
Ir1 P2 C38 C39 -60.4(2) . . . . ?
C43 C38 C39 C40 -1.4(4) . . . . ?
P2 C38 C39 C40 178.6(2) . . . . ?
C38 C39 C40 C41 0.0(5) . . . . ?
C39 C40 C41 C42 1.0(5) . . . . ?
C40 C41 C42 C43 -0.5(5) . . . . ?
C39 C38 C43 C42 1.9(4) . . . . ?
P2 C38 C43 C42 -178.1(2) . . . . ?
C41 C42 C43 C38 -0.9(5) . . . . ?
