#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:47:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179864 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/60/7016077.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_7016077
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         'C24 H44 F4 Ir N O3 P2, 3(C6 H6)'
_chemical_formula_sum            'C42 H62 F4 Ir N O3 P2'
_chemical_formula_weight         959.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.313(4)
_cell_angle_beta                 107.097(4)
_cell_angle_gamma                108.962(4)
_cell_formula_units_Z            2
_cell_length_a                   13.0103(8)
_cell_length_b                   13.5035(7)
_cell_length_c                   14.5047(7)
_cell_measurement_reflns_used    140932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      3.26
_cell_volume                     2148.7(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 0.997
_diffrn_measured_fraction_theta_max 0.978
_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  0.0993
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            76554
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.42
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.236
_exptl_absorpt_correction_T_max  0.7379
_exptl_absorpt_correction_T_min  0.5784
_exptl_absorpt_correction_type   numerical
_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            'light yellow'
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.962
_refine_diff_density_min         -4.271
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.0054(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         11605
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0259P)²+17.4388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                10648
_reflns_number_total             11605
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c1dt10173k.txt
_cod_data_source_block           klaer1_copound5_C6D6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2148.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8353(4) 0.7059(4) 0.7043(4) 0.0208(9) Uani 1 1 d . . .
C2 C 0.7931(5) 0.7062(4) 0.6047(4) 0.0252(10) Uani 1 1 d . . .
C3 C 0.7229(5) 0.7610(4) 0.5764(4) 0.0280(11) Uani 1 1 d . . .
C4 C 0.7319(5) 0.8218(4) 0.7348(4) 0.0269(11) Uani 1 1 d . . .
C5 C 0.8004(5) 0.7685(4) 0.7693(4) 0.0266(10) Uani 1 1 d . . .
C6 C 1.0272(4) 0.5102(4) 0.6419(4) 0.0196(9) Uani 1 1 d . . .
C7 C 0.6563(5) 0.3773(4) 0.5902(4) 0.0247(10) Uani 1 1 d . . .
H7 H 0.5980 0.3135 0.5979 0.030 Uiso 1 1 calc R . .
C8 C 0.5906(6) 0.4423(5) 0.5468(5) 0.0369(14) Uani 1 1 d . . .
H8A H 0.6426 0.4991 0.5294 0.055 Uiso 1 1 calc R . .
H8B H 0.5676 0.4792 0.5986 0.055 Uiso 1 1 calc R . .
H8C H 0.5195 0.3904 0.4844 0.055 Uiso 1 1 calc R . .
C9 C 0.7010(6) 0.3272(6) 0.5131(5) 0.0372(13) Uani 1 1 d . . .
H9A H 0.6343 0.2813 0.4460 0.056 Uiso 1 1 calc R . .
H9B H 0.7373 0.2804 0.5386 0.056 Uiso 1 1 calc R . .
H9C H 0.7600 0.3880 0.5052 0.056 Uiso 1 1 calc R . .
C10 C 0.6981(5) 0.5013(4) 0.7994(4) 0.0240(10) Uani 1 1 d . . .
H10 H 0.6825 0.5646 0.7835 0.029 Uiso 1 1 calc R . .
C11 C 0.5759(5) 0.4105(5) 0.7754(5) 0.0350(13) Uani 1 1 d . . .
H11A H 0.5855 0.3469 0.7922 0.053 Uiso 1 1 calc R . .
H11B H 0.5255 0.3850 0.7018 0.053 Uiso 1 1 calc R . .
H11C H 0.5389 0.4417 0.8170 0.053 Uiso 1 1 calc R . .
C12 C 0.7722(6) 0.5479(5) 0.9160(4) 0.0307(12) Uani 1 1 d . . .
H12A H 0.7360 0.5873 0.9522 0.046 Uiso 1 1 calc R . .
H12B H 0.8529 0.6002 0.9312 0.046 Uiso 1 1 calc R . .
H12C H 0.7752 0.4859 0.9394 0.046 Uiso 1 1 calc R . .
C13 C 0.8315(5) 0.3607(4) 0.7555(4) 0.0257(10) Uani 1 1 d . . .
H13 H 0.8670 0.3398 0.7058 0.031 Uiso 1 1 calc R . .
C14 C 0.7353(6) 0.2503(5) 0.7419(5) 0.0364(13) Uani 1 1 d . . .
H14A H 0.7707 0.1984 0.7550 0.055 Uiso 1 1 calc R . .
H14B H 0.6745 0.2171 0.6711 0.055 Uiso 1 1 calc R . .
H14C H 0.6989 0.2647 0.7909 0.055 Uiso 1 1 calc R . .
C15 C 0.9319(5) 0.4090(5) 0.8627(4) 0.0285(11) Uani 1 1 d . . .
H15A H 0.8991 0.4146 0.9154 0.043 Uiso 1 1 calc R . .
H15B H 0.9884 0.4838 0.8736 0.043 Uiso 1 1 calc R . .
H15C H 0.9726 0.3596 0.8677 0.043 Uiso 1 1 calc R . .
C16 C 1.1083(5) 0.9085(4) 0.9001(4) 0.0262(10) Uani 1 1 d . . .
H16 H 1.0326 0.9121 0.8622 0.031 Uiso 1 1 calc R . .
C17 C 1.2068(6) 1.0253(5) 0.9303(5) 0.0353(13) Uani 1 1 d . . .
H17A H 1.1927 1.0820 0.9741 0.053 Uiso 1 1 calc R . .
H17B H 1.2067 1.0412 0.8676 0.053 Uiso 1 1 calc R . .
H17C H 1.2838 1.0272 0.9682 0.053 Uiso 1 1 calc R . .
C18 C 1.0991(5) 0.8896(5) 0.9975(4) 0.0325(12) Uani 1 1 d . . .
H18A H 1.1780 0.9069 1.0473 0.049 Uiso 1 1 calc R . .
H18B H 1.0463 0.8110 0.9797 0.049 Uiso 1 1 calc R . .
H18C H 1.0671 0.9385 1.0281 0.049 Uiso 1 1 calc R . .
C19 C 1.2416(5) 0.7616(4) 0.8770(4) 0.0248(10) Uani 1 1 d . . .
H19 H 1.2413 0.6999 0.8232 0.030 Uiso 1 1 calc R . .
C20 C 1.2241(5) 0.7144(5) 0.9598(4) 0.0286(11) Uani 1 1 d . . .
H20A H 1.2799 0.6809 0.9788 0.043 Uiso 1 1 calc R . .
H20B H 1.1427 0.6570 0.9330 0.043 Uiso 1 1 calc R . .
H20C H 1.2385 0.7751 1.0210 0.043 Uiso 1 1 calc R . .
C21 C 1.3654(5) 0.8579(5) 0.9189(5) 0.0343(13) Uani 1 1 d . . .
H21A H 1.3763 0.9167 0.9797 0.051 Uiso 1 1 calc R . .
H21B H 1.3734 0.8891 0.8654 0.051 Uiso 1 1 calc R . .
H21C H 1.4258 0.8294 0.9383 0.051 Uiso 1 1 calc R . .
C22 C 1.1648(5) 0.8550(4) 0.7222(4) 0.0254(10) Uani 1 1 d . . .
H22 H 1.2387 0.9249 0.7674 0.031 Uiso 1 1 calc R . .
C23 C 1.0756(6) 0.8917(6) 0.6624(5) 0.0382(14) Uani 1 1 d . . .
H23A H 1.1122 0.9400 0.6293 0.057 Uiso 1 1 calc R . .
H23B H 1.0513 0.9334 0.7101 0.057 Uiso 1 1 calc R . .
H23C H 1.0059 0.8254 0.6095 0.057 Uiso 1 1 calc R . .
C24 C 1.1983(6) 0.7820(5) 0.6501(5) 0.0355(13) Uani 1 1 d . . .
H24A H 1.1277 0.7131 0.6027 0.053 Uiso 1 1 calc R . .
H24B H 1.2582 0.7627 0.6910 0.053 Uiso 1 1 calc R . .
H24C H 1.2304 0.8233 0.6102 0.053 Uiso 1 1 calc R . .
F1 F 0.8170(3) 0.6501(3) 0.5297(2) 0.0287(7) Uani 1 1 d . . .
F2 F 0.6830(3) 0.7552(3) 0.4780(3) 0.0389(8) Uani 1 1 d . . .
F3 F 0.7014(3) 0.8821(3) 0.8012(3) 0.0366(8) Uani 1 1 d . . .
F4 F 0.8326(3) 0.7800(3) 0.8705(2) 0.0282(7) Uani 1 1 d . . .
Ir1 Ir 0.938293(17) 0.624599(15) 0.739077(14) 0.01814(7) Uani 1 1 d . . .
H1 H 0.9067 0.6577 0.8198 0.06(2) Uiso 1 1 d R . .
N1 N 0.6916(4) 0.8198(4) 0.6393(4) 0.0309(10) Uani 1 1 d . . .
O1 O 0.9610(3) 0.5479(3) 0.5900(3) 0.0211(7) Uani 1 1 d . . .
O2 O 1.0433(3) 0.5272(3) 0.7353(3) 0.0201(7) Uani 1 1 d . . .
O3 O 1.0777(3) 0.4540(3) 0.6001(3) 0.0248(7) Uani 1 1 d . . .
H3 H 1.0581 0.4473 0.5376 0.037 Uiso 1 1 calc R . .
P1 P 0.77784(12) 0.46387(10) 0.71937(9) 0.0198(2) Uani 1 1 d . . .
P2 P 1.11464(12) 0.79016(10) 0.80903(9) 0.0202(2) Uani 1 1 d . . .
C25 C 1.5597(6) 0.6872(6) 0.8833(5) 0.0409(14) Uani 1 1 d . . .
H25 H 1.6388 0.7417 0.9068 0.049 Uiso 1 1 calc R . .
C26 C 1.4822(6) 0.6510(6) 0.7818(6) 0.0419(15) Uani 1 1 d . . .
H26 H 1.5080 0.6811 0.7354 0.050 Uiso 1 1 calc R . .
C29 C 1.4045(7) 0.5631(7) 0.9147(6) 0.0496(18) Uani 1 1 d . . .
H29 H 1.3773 0.5324 0.9602 0.060 Uiso 1 1 calc R . .
C28 C 1.3294(6) 0.5288(6) 0.8133(6) 0.0458(17) Uani 1 1 d . . .
H28 H 1.2500 0.4747 0.7889 0.055 Uiso 1 1 calc R . .
C27 C 1.3682(6) 0.5720(6) 0.7472(6) 0.0442(15) Uani 1 1 d . . .
H27 H 1.3160 0.5471 0.6769 0.053 Uiso 1 1 calc R . .
C30 C 1.5212(7) 0.6433(7) 0.9511(6) 0.0469(17) Uani 1 1 d . . .
H30 H 1.5736 0.6676 1.0213 0.056 Uiso 1 1 calc R . .
C31 C 1.4649(6) 1.0887(6) 0.7927(6) 0.0465(15) Uani 1 1 d U . .
H31 H 1.4803 1.1203 0.8637 0.056 Uiso 1 1 calc R . .
C32 C 1.5187(6) 1.0230(6) 0.7636(6) 0.0441(15) Uani 1 1 d U . .
H32 H 1.5710 1.0088 0.8147 0.053 Uiso 1 1 calc R . .
C33 C 1.4986(7) 0.9773(6) 0.6622(6) 0.0513(17) Uani 1 1 d U . .
H33 H 1.5373 0.9324 0.6429 0.062 Uiso 1 1 calc R . .
C35 C 1.3660(8) 1.0637(7) 0.6180(8) 0.071(3) Uani 1 1 d U . .
H35 H 1.3124 1.0776 0.5676 0.085 Uiso 1 1 calc R . .
C34 C 1.4210(8) 0.9971(7) 0.5875(6) 0.065(2) Uani 1 1 d U . .
H34 H 1.4057 0.9656 0.5165 0.078 Uiso 1 1 calc R . .
C36 C 1.3890(7) 1.1090(6) 0.7201(8) 0.061(2) Uani 1 1 d U . .
H36 H 1.3520 1.1551 0.7407 0.073 Uiso 1 1 calc R . .
C37 C 1.0583(9) 0.1803(9) 0.8255(9) 0.0728(11) Uiso 1 1 d . . .
H37 H 1.0857 0.1948 0.8977 0.087 Uiso 1 1 calc R . .
C38 C 1.1339(10) 0.2389(9) 0.7899(8) 0.0728(11) Uiso 1 1 d . . .
H38 H 1.2128 0.2912 0.8352 0.087 Uiso 1 1 calc R . .
C42 C 0.9492(10) 0.1044(9) 0.7660(8) 0.0728(11) Uiso 1 1 d . . .
H42 H 0.9025 0.0641 0.7958 0.087 Uiso 1 1 calc R . .
C41 C 0.9042(10) 0.0837(9) 0.6671(8) 0.0728(11) Uiso 1 1 d . . .
H41 H 0.8250 0.0289 0.6266 0.087 Uiso 1 1 calc R . .
C39 C 1.0915(10) 0.2194(9) 0.6839(8) 0.0728(11) Uiso 1 1 d . . .
H39 H 1.1405 0.2568 0.6541 0.087 Uiso 1 1 calc R . .
C40 C 0.9666(9) 0.1375(9) 0.6205(9) 0.0728(11) Uiso 1 1 d . . .
H40 H 0.9314 0.1235 0.5486 0.087 Uiso 1 1 calc R . .
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
C2 C1 C5 111.8(4) . . ?
C2 C1 Ir1 119.5(4) . . ?
C5 C1 Ir1 128.6(4) . . ?
F1 C2 C3 116.7(5) . . ?
F1 C2 C1 121.1(4) . . ?
C3 C2 C1 122.2(5) . . ?
N1 C3 F2 116.4(5) . . ?
N1 C3 C2 124.8(5) . . ?
F2 C3 C2 118.8(5) . . ?
N1 C4 F3 115.3(5) . . ?
N1 C4 C5 125.1(5) . . ?
F3 C4 C5 119.6(5) . . ?
F4 C5 C4 116.4(5) . . ?
F4 C5 C1 121.6(5) . . ?
C4 C5 C1 122.0(5) . . ?
O2 C6 O1 119.0(4) . . ?
O2 C6 O3 119.4(4) . . ?
O1 C6 O3 121.7(4) . . ?
O2 C6 Ir1 56.5(2) . . ?
O1 C6 Ir1 62.5(2) . . ?
O3 C6 Ir1 175.6(4) . . ?
C8 C7 C9 109.7(5) . . ?
C8 C7 P1 112.4(4) . . ?
C9 C7 P1 111.8(4) . . ?
C8 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
P1 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 109.0(5) . . ?
C12 C10 P1 114.0(4) . . ?
C11 C10 P1 116.6(4) . . ?
C12 C10 H10 105.4 . . ?
C11 C10 H10 105.4 . . ?
P1 C10 H10 105.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 110.2(4) . . ?
C15 C13 P1 114.2(4) . . ?
C14 C13 P1 115.5(4) . . ?
C15 C13 H13 105.3 . . ?
C14 C13 H13 105.3 . . ?
P1 C13 H13 105.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 109.4(5) . . ?
C18 C16 P2 114.1(4) . . ?
C17 C16 P2 115.6(4) . . ?
C18 C16 H16 105.6 . . ?
C17 C16 H16 105.6 . . ?
P2 C16 H16 105.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 110.9(4) . . ?
C20 C19 P2 112.8(4) . . ?
C21 C19 P2 116.1(4) . . ?
C20 C19 H19 105.3 . . ?
C21 C19 H19 105.3 . . ?
P2 C19 H19 105.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 111.5(5) . . ?
C23 C22 P2 111.9(4) . . ?
C24 C22 P2 113.2(4) . . ?
C23 C22 H22 106.6 . . ?
C24 C22 H22 106.6 . . ?
P2 C22 H22 106.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 Ir1 O2 165.31(17) . . ?
C1 Ir1 O1 107.18(17) . . ?
O2 Ir1 O1 58.13(12) . . ?
C1 Ir1 P2 92.82(15) . . ?
O2 Ir1 P2 88.97(10) . . ?
O1 Ir1 P2 95.76(10) . . ?
C1 Ir1 P1 92.93(15) . . ?
O2 Ir1 P1 89.39(10) . . ?
O1 Ir1 P1 97.31(9) . . ?
P2 Ir1 P1 163.48(4) . . ?
C1 Ir1 C6 136.58(18) . . ?
O2 Ir1 C6 28.73(13) . . ?
O1 Ir1 C6 29.41(13) . . ?
P2 Ir1 C6 92.11(11) . . ?
P1 Ir1 C6 94.32(11) . . ?
C1 Ir1 H1 70.0 . . ?
O2 Ir1 H1 124.5 . . ?
O1 Ir1 H1 171.0 . . ?
P2 Ir1 H1 92.9 . . ?
P1 Ir1 H1 74.6 . . ?
C6 Ir1 H1 152.6 . . ?
C3 N1 C4 114.1(5) . . ?
C6 O1 Ir1 88.1(3) . . ?
C6 O2 Ir1 94.8(3) . . ?
C6 O3 H3 109.5 . . ?
C7 P1 C13 102.4(2) . . ?
C7 P1 C10 102.8(3) . . ?
C13 P1 C10 109.8(2) . . ?
C7 P1 Ir1 119.77(18) . . ?
C13 P1 Ir1 110.20(18) . . ?
C10 P1 Ir1 111.20(17) . . ?
C22 P2 C19 103.1(2) . . ?
C22 P2 C16 102.1(2) . . ?
C19 P2 C16 109.8(3) . . ?
C22 P2 Ir1 119.67(18) . . ?
C19 P2 Ir1 109.15(17) . . ?
C16 P2 Ir1 112.36(18) . . ?
C26 C25 C30 119.4(7) . . ?
C26 C25 H25 120.3 . . ?
C30 C25 H25 120.3 . . ?
C27 C26 C25 120.7(7) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C29 C30 120.0(7) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C27 C28 C29 120.3(7) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C27 C26 120.3(7) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C25 C30 C29 119.2(7) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C36 C31 C32 120.0(8) . . ?
C36 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 121.1(7) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C34 119.4(8) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C36 C35 C34 120.0(7) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C33 C34 C35 119.1(8) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C31 C36 C35 120.4(9) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C42 C37 C38 123.9(11) . . ?
C42 C37 H37 118.1 . . ?
C38 C37 H37 118.1 . . ?
C37 C38 C39 117.6(11) . . ?
C37 C38 H38 121.2 . . ?
C39 C38 H38 121.2 . . ?
C41 C42 C37 121.4(11) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?
C42 C41 C40 121.9(11) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C38 C39 C40 116.8(10) . . ?
C38 C39 H39 121.6 . . ?
C40 C39 H39 121.6 . . ?
C41 C40 C39 118.3(10) . . ?
C41 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
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 C2 1.389(7) . ?
C1 C5 1.393(7) . ?
C1 Ir1 2.018(4) . ?
C2 F1 1.351(6) . ?
C2 C3 1.381(7) . ?
C3 N1 1.313(8) . ?
C3 F2 1.342(6) . ?
C4 N1 1.319(7) . ?
C4 F3 1.350(6) . ?
C4 C5 1.373(7) . ?
C5 F4 1.358(6) . ?
C6 O2 1.261(6) . ?
C6 O1 1.284(6) . ?
C6 O3 1.311(6) . ?
C6 Ir1 2.613(5) . ?
C7 C8 1.524(8) . ?
C7 C9 1.527(8) . ?
C7 P1 1.851(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.531(8) . ?
C10 C11 1.537(7) . ?
C10 P1 1.860(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.527(7) . ?
C13 C14 1.528(8) . ?
C13 P1 1.859(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.523(8) . ?
C16 C17 1.536(8) . ?
C16 P2 1.867(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.523(7) . ?
C19 C21 1.534(8) . ?
C19 P2 1.865(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.525(8) . ?
C22 C24 1.526(8) . ?
C22 P2 1.844(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Ir1 O2 2.186(3) . ?
Ir1 O1 2.320(3) . ?
Ir1 P2 2.3547(13) . ?
Ir1 P1 2.3599(13) . ?
Ir1 H1 1.3799 . ?
O3 H3 0.8400 . ?
C25 C26 1.377(10) . ?
C25 C30 1.390(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.370(10) . ?
C26 H26 0.9500 . ?
C29 C28 1.371(11) . ?
C29 C30 1.398(11) . ?
C29 H29 0.9500 . ?
C28 C27 1.366(10) . ?
C28 H28 0.9500 . ?
C27 H27 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.363(11) . ?
C31 C32 1.364(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(12) . ?
C33 H33 0.9500 . ?
C35 C36 1.364(14) . ?
C35 C34 1.393(15) . ?
C35 H35 0.9500 . ?
C34 H34 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.318(14) . ?
C37 C38 1.358(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.398(14) . ?
C38 H38 0.9500 . ?
C42 C41 1.301(14) . ?
C42 H42 0.9500 . ?
C41 C40 1.346(14) . ?
C41 H41 0.9500 . ?
C39 C40 1.482(15) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
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(5) . . . . ?
Ir1 C1 C2 F1 2.0(7) . . . . ?
C5 C1 C2 C3 -1.4(8) . . . . ?
Ir1 C1 C2 C3 -179.6(4) . . . . ?
F1 C2 C3 N1 -179.7(5) . . . . ?
C1 C2 C3 N1 1.9(9) . . . . ?
F1 C2 C3 F2 0.1(8) . . . . ?
C1 C2 C3 F2 -178.3(5) . . . . ?
N1 C4 C5 F4 -179.6(5) . . . . ?
F3 C4 C5 F4 0.5(8) . . . . ?
N1 C4 C5 C1 0.5(9) . . . . ?
F3 C4 C5 C1 -179.5(5) . . . . ?
C2 C1 C5 F4 -179.6(5) . . . . ?
Ir1 C1 C5 F4 -1.6(8) . . . . ?
C2 C1 C5 C4 0.4(8) . . . . ?
Ir1 C1 C5 C4 178.3(4) . . . . ?
C2 C1 Ir1 O2 0.6(10) . . . . ?
C5 C1 Ir1 O2 -177.2(5) . . . . ?
C2 C1 Ir1 O1 0.4(5) . . . . ?
C5 C1 Ir1 O1 -177.4(4) . . . . ?
C2 C1 Ir1 P2 97.3(4) . . . . ?
C5 C1 Ir1 P2 -80.5(5) . . . . ?
C2 C1 Ir1 P1 -98.2(4) . . . . ?
C5 C1 Ir1 P1 84.0(5) . . . . ?
C2 C1 Ir1 C6 1.2(6) . . . . ?
C5 C1 Ir1 C6 -176.6(4) . . . . ?
O2 C6 Ir1 C1 -179.7(3) . . . . ?
O1 C6 Ir1 C1 -1.7(4) . . . . ?
O3 C6 Ir1 C1 161(5) . . . . ?
O1 C6 Ir1 O2 178.0(5) . . . . ?
O3 C6 Ir1 O2 -19(5) . . . . ?
O2 C6 Ir1 O1 -178.0(5) . . . . ?
O3 C6 Ir1 O1 163(5) . . . . ?
O2 C6 Ir1 P2 84.0(3) . . . . ?
O1 C6 Ir1 P2 -98.0(3) . . . . ?
O3 C6 Ir1 P2 65(5) . . . . ?
O2 C6 Ir1 P1 -80.8(3) . . . . ?
O1 C6 Ir1 P1 97.2(3) . . . . ?
O3 C6 Ir1 P1 -100(5) . . . . ?
F2 C3 N1 C4 179.2(5) . . . . ?
C2 C3 N1 C4 -0.9(8) . . . . ?
F3 C4 N1 C3 179.7(5) . . . . ?
C5 C4 N1 C3 -0.2(8) . . . . ?
O2 C6 O1 Ir1 1.9(4) . . . . ?
O3 C6 O1 Ir1 -178.5(4) . . . . ?
C1 Ir1 O1 C6 178.8(3) . . . . ?
O2 Ir1 O1 C6 -1.1(3) . . . . ?
P2 Ir1 O1 C6 84.1(3) . . . . ?
P1 Ir1 O1 C6 -85.8(3) . . . . ?
O1 C6 O2 Ir1 -2.0(5) . . . . ?
O3 C6 O2 Ir1 178.4(4) . . . . ?
C1 Ir1 O2 C6 0.9(8) . . . . ?
O1 Ir1 O2 C6 1.1(3) . . . . ?
P2 Ir1 O2 C6 -96.3(3) . . . . ?
P1 Ir1 O2 C6 100.2(3) . . . . ?
C8 C7 P1 C13 175.6(4) . . . . ?
C9 C7 P1 C13 -60.6(5) . . . . ?
C8 C7 P1 C10 61.6(5) . . . . ?
C9 C7 P1 C10 -174.5(4) . . . . ?
C8 C7 P1 Ir1 -62.2(5) . . . . ?
C9 C7 P1 Ir1 61.6(4) . . . . ?
C15 C13 P1 C7 -178.3(4) . . . . ?
C14 C13 P1 C7 -49.1(5) . . . . ?
C15 C13 P1 C10 -69.6(5) . . . . ?
C14 C13 P1 C10 59.6(5) . . . . ?
C15 C13 P1 Ir1 53.2(4) . . . . ?
C14 C13 P1 Ir1 -177.6(4) . . . . ?
C12 C10 P1 C7 165.2(4) . . . . ?
C11 C10 P1 C7 36.9(5) . . . . ?
C12 C10 P1 C13 56.8(4) . . . . ?
C11 C10 P1 C13 -71.6(5) . . . . ?
C12 C10 P1 Ir1 -65.5(4) . . . . ?
C11 C10 P1 Ir1 166.2(4) . . . . ?
C1 Ir1 P1 C7 66.4(3) . . . . ?
O2 Ir1 P1 C7 -99.0(2) . . . . ?
O1 Ir1 P1 C7 -41.3(2) . . . . ?
P2 Ir1 P1 C7 176.7(2) . . . . ?
C6 Ir1 P1 C7 -70.7(2) . . . . ?
C1 Ir1 P1 C13 -175.3(2) . . . . ?
O2 Ir1 P1 C13 19.3(2) . . . . ?
O1 Ir1 P1 C13 77.0(2) . . . . ?
P2 Ir1 P1 C13 -65.0(3) . . . . ?
C6 Ir1 P1 C13 47.6(2) . . . . ?
C1 Ir1 P1 C10 -53.3(2) . . . . ?
O2 Ir1 P1 C10 141.3(2) . . . . ?
O1 Ir1 P1 C10 -161.0(2) . . . . ?
P2 Ir1 P1 C10 57.0(3) . . . . ?
C6 Ir1 P1 C10 169.6(2) . . . . ?
C23 C22 P2 C19 -176.8(4) . . . . ?
C24 C22 P2 C19 56.2(5) . . . . ?
C23 C22 P2 C16 -62.8(5) . . . . ?
C24 C22 P2 C16 170.1(4) . . . . ?
C23 C22 P2 Ir1 61.9(5) . . . . ?
C24 C22 P2 Ir1 -65.2(5) . . . . ?
C20 C19 P2 C22 176.0(4) . . . . ?
C21 C19 P2 C22 46.4(5) . . . . ?
C20 C19 P2 C16 67.8(4) . . . . ?
C21 C19 P2 C16 -61.8(5) . . . . ?
C20 C19 P2 Ir1 -55.8(4) . . . . ?
C21 C19 P2 Ir1 174.6(4) . . . . ?
C18 C16 P2 C22 -165.5(4) . . . . ?
C17 C16 P2 C22 -37.4(5) . . . . ?
C18 C16 P2 C19 -56.6(5) . . . . ?
C17 C16 P2 C19 71.5(5) . . . . ?
C18 C16 P2 Ir1 65.1(4) . . . . ?
C17 C16 P2 Ir1 -166.8(4) . . . . ?
C1 Ir1 P2 C22 -72.3(3) . . . . ?
O2 Ir1 P2 C22 93.1(2) . . . . ?
O1 Ir1 P2 C22 35.3(2) . . . . ?
P1 Ir1 P2 C22 177.5(2) . . . . ?
C6 Ir1 P2 C22 64.5(2) . . . . ?
C1 Ir1 P2 C19 169.4(2) . . . . ?
O2 Ir1 P2 C19 -25.1(2) . . . . ?
O1 Ir1 P2 C19 -83.0(2) . . . . ?
P1 Ir1 P2 C19 59.2(3) . . . . ?
C6 Ir1 P2 C19 -53.7(2) . . . . ?
C1 Ir1 P2 C16 47.4(2) . . . . ?
O2 Ir1 P2 C16 -147.2(2) . . . . ?
O1 Ir1 P2 C16 155.0(2) . . . . ?
P1 Ir1 P2 C16 -62.9(3) . . . . ?
C6 Ir1 P2 C16 -175.8(2) . . . . ?
C30 C25 C26 C27 -0.4(11) . . . . ?
C30 C29 C28 C27 0.5(11) . . . . ?
C29 C28 C27 C26 -0.8(11) . . . . ?
C25 C26 C27 C28 0.7(11) . . . . ?
C26 C25 C30 C29 0.1(10) . . . . ?
C28 C29 C30 C25 -0.2(10) . . . . ?
C36 C31 C32 C33 0.5(11) . . . . ?
C31 C32 C33 C34 -0.8(11) . . . . ?
C32 C33 C34 C35 0.4(11) . . . . ?
C36 C35 C34 C33 0.3(12) . . . . ?
C32 C31 C36 C35 0.3(11) . . . . ?
C34 C35 C36 C31 -0.6(12) . . . . ?
C42 C37 C38 C39 1.9(17) . . . . ?
C38 C37 C42 C41 -2.9(18) . . . . ?
C37 C42 C41 C40 0.6(18) . . . . ?
C37 C38 C39 C40 1.1(15) . . . . ?
C42 C41 C40 C39 2.4(17) . . . . ?
C38 C39 C40 C41 -3.2(15) . . . . ?
