#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:25:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179140 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310110.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_4310110
loop_
_publ_author_name
'Francisco Acha'
'María A. Garralda'
'Lourdes Ibarlucea'
'Elena Pinilla'
'M. Rosario Torres'
_publ_contact_author
;                                                                               
      Pinilla Elena
      Departamento de Química Inorgánica I
      Laboratorio de Difracción de Rayos X
      Facultad de Ciencias Quimicas 
      Universidad Complutense de Madrid
      28040 Madrid (Spain)
;
_publ_contact_author_email       epinilla@quim.ucm.es
_publ_contact_author_fax         '+34 91 3944284'
_publ_contact_author_phone       '+34 91 3944285'
_publ_section_title
;
Novel Hydridoirida-β-diketones Containing Small Molecules, CO, or
Ethylene: Their Behavior in Coordinating Solvents Such as
Dimethylsulfoxide or Acetonitrile
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9084
_journal_page_last               9091
_journal_paper_doi               10.1021/ic051219n
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C39 H29 Ir O3 P2'
_chemical_formula_weight         799.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 108.1340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9317(8)
_cell_length_b                   12.1008(8)
_cell_length_c                   13.1681(10)
_cell_measurement_temperature    296(2)
_cell_volume                     1655.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  '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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10558
_diffrn_reflns_theta_full        28.79
_diffrn_reflns_theta_max         28.79
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.166
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.809
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.030(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7399
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0287P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                6086
_reflns_number_total             7399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051219nsi20050722_061335_1.cif
_cod_data_source_block           compound3
_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_database_code               4310110
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.939066(19) 0.74982(3) 0.750199(17) 0.02893(6) Uani 1 1 d . . .
H1 H 0.9312 0.8041 0.6188 0.05(2) Uiso 1 1 d R . .
P1 P 0.81137(17) 0.90862(14) 0.74151(14) 0.0308(4) Uani 1 1 d . . .
P2 P 1.15147(17) 0.81594(16) 0.79823(15) 0.0353(4) Uani 1 1 d . . .
O1 O 0.7237(5) 0.5871(4) 0.6831(4) 0.0473(14) Uani 1 1 d . . .
O2 O 0.9747(6) 0.5121(5) 0.7102(6) 0.086(2) Uani 1 1 d . . .
O3 O 0.9467(7) 0.6596(6) 0.9685(5) 0.087(2) Uani 1 1 d . . .
C1 C 0.7601(7) 0.6814(5) 0.6771(5) 0.0317(15) Uani 1 1 d . . .
C2 C 0.6554(5) 0.7597(10) 0.6108(4) 0.0313(15) Uani 1 1 d . . .
C3 C 0.6697(6) 0.8726(6) 0.6306(5) 0.0335(16) Uani 1 1 d . . .
C4 C 0.5788(7) 0.9454(6) 0.5708(6) 0.0457(19) Uani 1 1 d . . .
H4 H 0.5889 1.0210 0.5833 0.055 Uiso 1 1 calc R . .
C5 C 0.4725(7) 0.9054(7) 0.4922(6) 0.048(2) Uani 1 1 d . . .
H5 H 0.4111 0.9545 0.4518 0.057 Uiso 1 1 calc R . .
C6 C 0.4564(7) 0.7946(6) 0.4727(6) 0.050(2) Uani 1 1 d . . .
H6 H 0.3842 0.7687 0.4199 0.060 Uiso 1 1 calc R . .
C7 C 0.5471(6) 0.7216(6) 0.5314(6) 0.043(2) Uani 1 1 d . . .
H7 H 0.5362 0.6462 0.5180 0.052 Uiso 1 1 calc R . .
C8 C 0.7488(6) 0.9302(5) 0.8532(6) 0.0369(16) Uani 1 1 d . . .
C9 C 0.8281(8) 0.9205(7) 0.9571(7) 0.056(2) Uani 1 1 d . . .
H9 H 0.9148 0.9051 0.9691 0.067 Uiso 1 1 calc R . .
C10 C 0.7838(9) 0.9326(8) 1.0443(7) 0.069(3) Uani 1 1 d . . .
H10 H 0.8404 0.9264 1.1133 0.082 Uiso 1 1 calc R . .
C11 C 0.6576(9) 0.9537(8) 1.0283(7) 0.069(3) Uani 1 1 d . . .
H11 H 0.6270 0.9610 1.0864 0.083 Uiso 1 1 calc R . .
C12 C 0.5751(9) 0.9644(8) 0.9267(8) 0.072(3) Uani 1 1 d . . .
H12 H 0.4882 0.9778 0.9157 0.087 Uiso 1 1 calc R . .
C13 C 0.6206(8) 0.9552(7) 0.8408(7) 0.056(2) Uani 1 1 d . . .
H13 H 0.5641 0.9659 0.7723 0.067 Uiso 1 1 calc R . .
C14 C 0.8557(6) 1.0455(6) 0.7069(6) 0.0375(17) Uani 1 1 d . . .
C15 C 0.8807(7) 1.0574(6) 0.6096(6) 0.0484(19) Uani 1 1 d . . .
H15 H 0.8750 0.9970 0.5648 0.058 Uiso 1 1 calc R . .
C16 C 0.9136(8) 1.1589(7) 0.5816(7) 0.058(2) Uani 1 1 d . . .
H16 H 0.9292 1.1670 0.5165 0.070 Uiso 1 1 calc R . .
C17 C 0.9242(6) 1.2486(13) 0.6456(6) 0.0568(17) Uani 1 1 d . . .
H17 H 0.9474 1.3166 0.6243 0.068 Uiso 1 1 calc R . .
C18 C 0.9010(7) 1.2393(12) 0.7407(7) 0.064(2) Uani 1 1 d . . .
H18 H 0.9081 1.3006 0.7849 0.077 Uiso 1 1 calc R . .
C19 C 0.8662(7) 1.1361(6) 0.7713(7) 0.050(2) Uani 1 1 d . . .
H19 H 0.8501 1.1290 0.8363 0.060 Uiso 1 1 calc R . .
C20 C 1.0243(7) 0.6028(7) 0.7215(6) 0.048(2) Uani 1 1 d . . .
C21 C 1.1607(8) 0.6079(7) 0.7201(7) 0.040(2) Uani 1 1 d . . .
C22 C 1.2354(7) 0.7036(6) 0.7546(6) 0.0429(19) Uani 1 1 d . . .
C23 C 1.3628(8) 0.7069(7) 0.7560(7) 0.061(3) Uani 1 1 d . . .
H23 H 1.4125 0.7697 0.7797 0.073 Uiso 1 1 calc R . .
C24 C 1.4155(9) 0.6141(9) 0.7210(8) 0.072(3) Uani 1 1 d . . .
H24 H 1.5006 0.6155 0.7210 0.086 Uiso 1 1 calc R . .
C25 C 1.3431(10) 0.5228(9) 0.6873(7) 0.070(3) Uani 1 1 d . . .
H25 H 1.3785 0.4621 0.6633 0.084 Uiso 1 1 calc R . .
C26 C 1.2182(9) 0.5185(8) 0.6878(7) 0.055(2) Uani 1 1 d . . .
H26 H 1.1710 0.4540 0.6661 0.066 Uiso 1 1 calc R . .
C27 C 1.1891(8) 0.9377(7) 0.7329(7) 0.040(2) Uani 1 1 d . . .
C28 C 1.2273(8) 1.0381(7) 0.7831(8) 0.062(2) Uani 1 1 d . . .
H28 H 1.2377 1.0455 0.8556 0.075 Uiso 1 1 calc R . .
C29 C 1.2504(9) 1.1283(8) 0.7257(10) 0.082(3) Uani 1 1 d . . .
H29 H 1.2726 1.1961 0.7596 0.099 Uiso 1 1 calc R . .
C30 C 1.2406(10) 1.1179(10) 0.6189(10) 0.086(4) Uani 1 1 d . . .
H30 H 1.2580 1.1779 0.5816 0.103 Uiso 1 1 calc R . .
C31 C 1.2049(10) 1.0181(10) 0.5684(9) 0.085(3) Uani 1 1 d . . .
H31 H 1.1980 1.0107 0.4965 0.102 Uiso 1 1 calc R . .
C32 C 1.1794(9) 0.9293(8) 0.6237(8) 0.064(3) Uani 1 1 d . . .
H32 H 1.1553 0.8623 0.5885 0.076 Uiso 1 1 calc R . .
C33 C 1.2339(7) 0.8343(6) 0.9408(6) 0.0428(18) Uani 1 1 d . . .
C34 C 1.1911(8) 0.9147(7) 0.9960(7) 0.056(2) Uani 1 1 d . . .
H34 H 1.1232 0.9604 0.9597 0.067 Uiso 1 1 calc R . .
C35 C 1.2477(10) 0.9278(9) 1.1041(8) 0.076(3) Uani 1 1 d . . .
H35 H 1.2174 0.9823 1.1399 0.091 Uiso 1 1 calc R . .
C36 C 1.3470(11) 0.8627(10) 1.1595(8) 0.081(3) Uani 1 1 d . . .
H36 H 1.3849 0.8736 1.2325 0.097 Uiso 1 1 calc R . .
C37 C 1.3907(9) 0.7823(9) 1.1091(8) 0.081(4) Uani 1 1 d . . .
H37 H 1.4578 0.7367 1.1472 0.098 Uiso 1 1 calc R . .
C38 C 1.3340(7) 0.7676(11) 0.9976(6) 0.059(3) Uani 1 1 d . . .
H38 H 1.3645 0.7125 0.9625 0.070 Uiso 1 1 calc R . .
C39 C 0.9438(7) 0.6953(6) 0.8893(7) 0.048(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'
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'
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
C39 Ir1 C1 92.7(3) . . ?
C39 Ir1 C20 89.9(3) . . ?
C1 Ir1 C20 89.2(3) . . ?
C39 Ir1 P2 97.4(2) . . ?
C1 Ir1 P2 167.27(19) . . ?
C20 Ir1 P2 83.1(2) . . ?
C39 Ir1 P1 99.5(2) . . ?
C1 Ir1 P1 80.99(18) . . ?
C20 Ir1 P1 166.6(2) . . ?
P2 Ir1 P1 104.85(6) . . ?
C39 Ir1 H1 178.4 . . ?
C1 Ir1 H1 86.8 . . ?
C20 Ir1 H1 91.5 . . ?
P2 Ir1 H1 83.3 . . ?
P1 Ir1 H1 79.0 . . ?
C14 P1 C8 105.5(3) . . ?
C14 P1 C3 104.1(3) . . ?
C8 P1 C3 104.0(3) . . ?
C14 P1 Ir1 123.6(2) . . ?
C8 P1 Ir1 116.3(2) . . ?
C3 P1 Ir1 100.8(2) . . ?
C33 P2 C22 106.1(4) . . ?
C33 P2 C27 106.0(4) . . ?
C22 P2 C27 104.2(4) . . ?
C33 P2 Ir1 116.7(2) . . ?
C22 P2 Ir1 102.3(3) . . ?
C27 P2 Ir1 119.9(3) . . ?
O1 C1 C2 114.5(7) . . ?
O1 C1 Ir1 128.7(5) . . ?
C2 C1 Ir1 116.7(5) . . ?
C7 C2 C3 119.1(7) . . ?
C7 C2 C1 122.2(9) . . ?
C3 C2 C1 118.7(6) . . ?
C2 C3 C4 120.1(6) . . ?
C2 C3 P1 113.8(5) . . ?
C4 C3 P1 126.0(6) . . ?
C3 C4 C5 119.5(7) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.9(7) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.9(6) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 120.4(7) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C13 C8 C9 115.8(7) . . ?
C13 C8 P1 123.6(6) . . ?
C9 C8 P1 120.7(6) . . ?
C8 C9 C10 122.6(8) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C11 C10 C9 119.6(8) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.0(9) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0(9) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 122.0(8) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
C19 C14 C15 118.8(7) . . ?
C19 C14 P1 123.4(6) . . ?
C15 C14 P1 117.7(5) . . ?
C16 C15 C14 119.0(7) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 122.1(9) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 120.2(13) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.0(12) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C18 120.9(8) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
O2 C20 C21 116.3(7) . . ?
O2 C20 Ir1 125.7(6) . . ?
C21 C20 Ir1 117.9(6) . . ?
C22 C21 C26 118.0(8) . . ?
C22 C21 C20 120.6(7) . . ?
C26 C21 C20 121.4(8) . . ?
C21 C22 C23 120.4(7) . . ?
C21 C22 P2 114.5(6) . . ?
C23 C22 P2 125.0(6) . . ?
C22 C23 C24 119.1(9) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 120.2(9) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.9(9) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 121.4(10) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C28 C27 C32 117.8(9) . . ?
C28 C27 P2 124.4(7) . . ?
C32 C27 P2 117.9(7) . . ?
C27 C28 C29 120.4(10) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 120.7(10) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.5(10) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 120.2(11) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 121.3(11) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
C38 C33 C34 118.0(8) . . ?
C38 C33 P2 122.7(7) . . ?
C34 C33 P2 119.2(6) . . ?
C35 C34 C33 120.6(9) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 121.2(10) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 120.1(9) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.6(10) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C33 C38 C37 120.4(10) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
O3 C39 Ir1 177.3(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
Ir1 C39 1.932(8) . ?
Ir1 C1 2.066(7) . ?
Ir1 C20 2.096(7) . ?
Ir1 P2 2.3489(18) . ?
Ir1 P1 2.3568(17) . ?
Ir1 H1 1.8282 . ?
P1 C14 1.823(7) . ?
P1 C8 1.824(7) . ?
P1 C3 1.820(7) . ?
P2 C33 1.826(7) . ?
P2 C22 1.829(7) . ?
P2 C27 1.817(9) . ?
O1 C1 1.219(8) . ?
O2 C20 1.214(9) . ?
O3 C39 1.120(9) . ?
C1 C2 1.532(10) . ?
C2 C7 1.391(9) . ?
C2 C3 1.391(13) . ?
C3 C4 1.377(9) . ?
C4 C5 1.382(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.392(10) . ?
C8 C9 1.378(10) . ?
C9 C10 1.386(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.353(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(12) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.369(10) . ?
C14 C15 1.398(10) . ?
C15 C16 1.363(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.357(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.401(16) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.498(11) . ?
C21 C22 1.409(11) . ?
C21 C26 1.383(11) . ?
C22 C23 1.388(10) . ?
C23 C24 1.404(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.351(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.369(12) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.384(12) . ?
C27 C32 1.413(12) . ?
C28 C29 1.395(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.382(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.375(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(12) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.378(12) . ?
C33 C34 1.381(11) . ?
C34 C35 1.372(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.355(14) . ?
C35 H35 0.9300 . ?
C36 C37 1.347(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.416(11) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
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
C39 Ir1 P1 C14 129.7(3) . . . . ?
C1 Ir1 P1 C14 -139.0(3) . . . . ?
C20 Ir1 P1 C14 -95.9(11) . . . . ?
P2 Ir1 P1 C14 29.4(3) . . . . ?
C39 Ir1 P1 C8 -3.6(3) . . . . ?
C1 Ir1 P1 C8 87.7(3) . . . . ?
C20 Ir1 P1 C8 130.8(11) . . . . ?
P2 Ir1 P1 C8 -103.9(2) . . . . ?
C39 Ir1 P1 C3 -115.2(3) . . . . ?
C1 Ir1 P1 C3 -24.0(3) . . . . ?
C20 Ir1 P1 C3 19.1(11) . . . . ?
P2 Ir1 P1 C3 144.5(2) . . . . ?
C39 Ir1 P2 C33 -16.5(4) . . . . ?
C1 Ir1 P2 C33 -158.6(9) . . . . ?
C20 Ir1 P2 C33 -105.5(4) . . . . ?
P1 Ir1 P2 C33 85.4(3) . . . . ?
C39 Ir1 P2 C22 98.8(3) . . . . ?
C1 Ir1 P2 C22 -43.3(9) . . . . ?
C20 Ir1 P2 C22 9.8(3) . . . . ?
P1 Ir1 P2 C22 -159.3(2) . . . . ?
C39 Ir1 P2 C27 -146.7(4) . . . . ?
C1 Ir1 P2 C27 71.2(9) . . . . ?
C20 Ir1 P2 C27 124.2(4) . . . . ?
P1 Ir1 P2 C27 -44.8(3) . . . . ?
C39 Ir1 C1 O1 -50.3(7) . . . . ?
C20 Ir1 C1 O1 39.6(7) . . . . ?
P2 Ir1 C1 O1 92.1(11) . . . . ?
P1 Ir1 C1 O1 -149.5(7) . . . . ?
C39 Ir1 C1 C2 126.0(5) . . . . ?
C20 Ir1 C1 C2 -144.1(5) . . . . ?
P2 Ir1 C1 C2 -91.6(9) . . . . ?
P1 Ir1 C1 C2 26.8(4) . . . . ?
O1 C1 C2 C7 -24.4(9) . . . . ?
Ir1 C1 C2 C7 158.7(5) . . . . ?
O1 C1 C2 C3 155.8(6) . . . . ?
Ir1 C1 C2 C3 -21.0(8) . . . . ?
C7 C2 C3 C4 -1.2(10) . . . . ?
C1 C2 C3 C4 178.5(6) . . . . ?
C7 C2 C3 P1 176.8(5) . . . . ?
C1 C2 C3 P1 -3.5(8) . . . . ?
C14 P1 C3 C2 150.3(5) . . . . ?
C8 P1 C3 C2 -99.5(5) . . . . ?
Ir1 P1 C3 C2 21.4(5) . . . . ?
C14 P1 C3 C4 -31.9(8) . . . . ?
C8 P1 C3 C4 78.4(7) . . . . ?
Ir1 P1 C3 C4 -160.8(6) . . . . ?
C2 C3 C4 C5 0.9(12) . . . . ?
P1 C3 C4 C5 -176.8(6) . . . . ?
C3 C4 C5 C6 -0.1(13) . . . . ?
C4 C5 C6 C7 -0.4(13) . . . . ?
C3 C2 C7 C6 0.7(11) . . . . ?
C1 C2 C7 C6 -179.0(7) . . . . ?
C5 C6 C7 C2 0.1(12) . . . . ?
C14 P1 C8 C13 87.3(7) . . . . ?
C3 P1 C8 C13 -21.9(7) . . . . ?
Ir1 P1 C8 C13 -131.7(6) . . . . ?
C14 P1 C8 C9 -93.9(7) . . . . ?
C3 P1 C8 C9 156.9(6) . . . . ?
Ir1 P1 C8 C9 47.1(7) . . . . ?
C13 C8 C9 C10 1.0(12) . . . . ?
P1 C8 C9 C10 -177.9(7) . . . . ?
C8 C9 C10 C11 0.8(15) . . . . ?
C9 C10 C11 C12 -0.9(15) . . . . ?
C10 C11 C12 C13 -0.9(15) . . . . ?
C11 C12 C13 C8 2.9(15) . . . . ?
C9 C8 C13 C12 -2.9(12) . . . . ?
P1 C8 C13 C12 176.0(7) . . . . ?
C8 P1 C14 C19 13.9(7) . . . . ?
C3 P1 C14 C19 123.1(6) . . . . ?
Ir1 P1 C14 C19 -123.5(6) . . . . ?
C8 P1 C14 C15 -166.5(6) . . . . ?
C3 P1 C14 C15 -57.3(6) . . . . ?
Ir1 P1 C14 C15 56.1(6) . . . . ?
C19 C14 C15 C16 -0.6(11) . . . . ?
P1 C14 C15 C16 179.7(6) . . . . ?
C14 C15 C16 C17 0.8(13) . . . . ?
C15 C16 C17 C18 -0.5(13) . . . . ?
C16 C17 C18 C19 0.0(12) . . . . ?
C15 C14 C19 C18 0.2(12) . . . . ?
P1 C14 C19 C18 179.8(6) . . . . ?
C17 C18 C19 C14 0.1(12) . . . . ?
C39 Ir1 C20 O2 67.4(8) . . . . ?
C1 Ir1 C20 O2 -25.3(8) . . . . ?
P2 Ir1 C20 O2 164.8(8) . . . . ?
P1 Ir1 C20 O2 -67.8(16) . . . . ?
C39 Ir1 C20 C21 -109.4(6) . . . . ?
C1 Ir1 C20 C21 157.9(6) . . . . ?
P2 Ir1 C20 C21 -11.9(6) . . . . ?
P1 Ir1 C20 C21 115.5(10) . . . . ?
O2 C20 C21 C22 -166.5(8) . . . . ?
Ir1 C20 C21 C22 10.5(10) . . . . ?
O2 C20 C21 C26 11.7(13) . . . . ?
Ir1 C20 C21 C26 -171.3(6) . . . . ?
C26 C21 C22 C23 -0.1(12) . . . . ?
C20 C21 C22 C23 178.2(7) . . . . ?
C26 C21 C22 P2 -178.7(6) . . . . ?
C20 C21 C22 P2 -0.4(10) . . . . ?
C33 P2 C22 C21 114.9(6) . . . . ?
C27 P2 C22 C21 -133.4(6) . . . . ?
Ir1 P2 C22 C21 -7.9(6) . . . . ?
C33 P2 C22 C23 -63.7(7) . . . . ?
C27 P2 C22 C23 48.0(7) . . . . ?
Ir1 P2 C22 C23 173.5(6) . . . . ?
C21 C22 C23 C24 0.9(12) . . . . ?
P2 C22 C23 C24 179.4(7) . . . . ?
C22 C23 C24 C25 -0.5(14) . . . . ?
C23 C24 C25 C26 -0.9(14) . . . . ?
C24 C25 C26 C21 1.7(14) . . . . ?
C22 C21 C26 C25 -1.2(13) . . . . ?
C20 C21 C26 C25 -179.5(8) . . . . ?
C33 P2 C27 C28 -22.4(9) . . . . ?
C22 P2 C27 C28 -134.2(8) . . . . ?
Ir1 P2 C27 C28 112.4(7) . . . . ?
C33 P2 C27 C32 157.2(6) . . . . ?
C22 P2 C27 C32 45.4(7) . . . . ?
Ir1 P2 C27 C32 -68.0(7) . . . . ?
C32 C27 C28 C29 2.4(13) . . . . ?
P2 C27 C28 C29 -178.0(7) . . . . ?
C27 C28 C29 C30 -2.6(15) . . . . ?
C28 C29 C30 C31 1.4(16) . . . . ?
C29 C30 C31 C32 -0.1(16) . . . . ?
C30 C31 C32 C27 0.0(15) . . . . ?
C28 C27 C32 C31 -1.1(13) . . . . ?
P2 C27 C32 C31 179.3(7) . . . . ?
C22 P2 C33 C38 -3.3(8) . . . . ?
C27 P2 C33 C38 -113.7(7) . . . . ?
Ir1 P2 C33 C38 109.8(7) . . . . ?
C22 P2 C33 C34 179.9(6) . . . . ?
C27 P2 C33 C34 69.6(7) . . . . ?
Ir1 P2 C33 C34 -66.9(7) . . . . ?
C38 C33 C34 C35 0.5(13) . . . . ?
P2 C33 C34 C35 177.4(7) . . . . ?
C33 C34 C35 C36 0.1(15) . . . . ?
C34 C35 C36 C37 -1.0(16) . . . . ?
C35 C36 C37 C38 1.2(16) . . . . ?
C34 C33 C38 C37 -0.3(14) . . . . ?
P2 C33 C38 C37 -177.1(7) . . . . ?
C36 C37 C38 C33 -0.5(15) . . . . ?
C1 Ir1 C39 O3 66(15) . . . . ?
C20 Ir1 C39 O3 -23(15) . . . . ?
P2 Ir1 C39 O3 -106(15) . . . . ?
P1 Ir1 C39 O3 147(15) . . . . ?
