#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/11/7011160.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_7011160
loop_
_publ_author_name
'Hiroko Kato'
'Hidetake Seino'
'Yasushi Mizobe'
'Masanobu Hidai'
_publ_section_title
;
 Syntheses and reactivities of hydrosulfido- or sulfido-bridged
 heterobimetallic complexes containing Group 6 and Group 9 metals
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1494
_journal_page_last               1499
_journal_paper_doi               10.1039/b108227m
_journal_year                    2002
_chemical_formula_moiety         'C46.50 H41 Cl F6 Ir P3 S2 W '
_chemical_formula_sum            'C46.5 H41 Cl F6 Ir P3 S2 W'
_chemical_formula_weight         1282.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.51(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.155(4)
_cell_length_b                   19.601(4)
_cell_length_c                   17.635(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      17.5
_cell_volume                     4839(2)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9975
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10994
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_standards_decay_%        -26.46
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.428
_exptl_absorpt_correction_T_max  0.338
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            darkbrwn
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.52
_refine_diff_density_min         -1.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     601
_refine_ls_number_reflns         7311
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.5880
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.005Fo² + 1.000σ²(Fo)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                7311
_reflns_number_total             8778
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b108227m.txt
_cod_data_source_block           '_[Cp2W(mu-S)2Ir(PPh3)2][PF6]_(10)'
_cod_original_cell_volume        4839.2(2)
_cod_original_formula_sum        'C46.50 H41 Cl F6 Ir P3 S2 W '
_cod_database_code               7011160
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z
x+1/2,-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 0.35010(3) 0.60414(2) 0.27080(3) 0.0400(1) Uani 1.00 1 d . . .
W1 W 0.39667(4) 0.64787(3) 0.43726(3) 0.0631(2) Uani 1.00 1 d . . .
Cl1 Cl 0.195(2) 0.662(2) 0.671(3) 0.29(2) Uani 0.33 1 d P . .
Cl2 Cl 0.192(3) 0.550(3) 0.737(1) 0.36(2) Uani 0.33 1 d P . .
Cl3 Cl 0.042(3) 0.567(2) 0.499(2) 0.30(2) Uani 0.33 1 d P . .
S1 S 0.3312(2) 0.7111(1) 0.3139(2) 0.0541(9) Uani 1.00 1 d . . .
S2 S 0.4147(3) 0.5392(2) 0.3859(2) 0.059(1) Uani 1.00 1 d . . .
P1 P 0.2122(2) 0.6184(1) 0.1613(2) 0.0447(8) Uani 1.00 1 d . . .
P2 P 0.4315(2) 0.5458(2) 0.2086(2) 0.0476(9) Uani 1.00 1 d . . .
P3 P 0.1465(4) 0.3663(3) 0.3448(4) 0.104(2) Uani 1.00 1 d . . .
F1 F 0.069(2) 0.422(2) 0.298(2) 0.147(9) Uiso 0.50 1 d P . .
F2 F 0.238(2) 0.317(2) 0.379(2) 0.17(1) Uiso 0.50 1 d P . .
F3 F 0.146(4) 0.339(3) 0.255(3) 0.28(2) Uiso 0.50 1 d P . .
F4 F 0.146(4) 0.363(2) 0.444(3) 0.24(2) Uiso 0.50 1 d P . .
F5 F 0.082(3) 0.301(2) 0.322(2) 0.20(1) Uiso 0.50 1 d P . .
F6 F 0.230(2) 0.421(2) 0.379(2) 0.18(1) Uiso 0.50 1 d P . .
F7 F 0.183(4) 0.287(3) 0.343(3) 0.26(2) Uiso 0.50 1 d P . .
F8 F 0.109(2) 0.433(1) 0.372(2) 0.142(8) Uiso 0.50 1 d P . .
F9 F 0.226(3) 0.349(2) 0.440(3) 0.21(1) Uiso 0.50 1 d P . .
F10 F 0.073(5) 0.375(3) 0.261(4) 0.29(2) Uiso 0.50 1 d P . .
F11 F 0.069(2) 0.333(1) 0.365(1) 0.107(6) Uiso 0.50 1 d P . .
F12 F 0.212(2) 0.404(2) 0.309(2) 0.16(1) Uiso 0.50 1 d P . .
C1 C 0.568(2) 0.632(1) 0.496(1) 0.110(8) Uani 1.00 1 d . . .
C2 C 0.542(2) 0.655(1) 0.550(2) 0.16(1) Uani 1.00 1 d . . .
C3 C 0.502(2) 0.718(2) 0.537(1) 0.17(1) Uani 1.00 1 d . . .
C4 C 0.504(1) 0.7413(9) 0.467(2) 0.126(7) Uani 1.00 1 d . . .
C5 C 0.543(1) 0.687(1) 0.435(1) 0.119(8) Uani 1.00 1 d . . .
C6 C 0.266(2) 0.586(1) 0.448(3) 0.15(1) Uani 1.00 1 d . . .
C7 C 0.335(2) 0.589(2) 0.516(2) 0.18(2) Uani 1.00 1 d . . .
C8 C 0.343(4) 0.656(2) 0.546(3) 0.26(3) Uani 1.00 1 d . . .
C9 C 0.289(2) 0.693(1) 0.488(2) 0.13(1) Uani 1.00 1 d . . .
C10 C 0.234(1) 0.654(2) 0.418(1) 0.13(1) Uani 1.00 1 d . . .
C11 C 0.1164(8) 0.6295(6) 0.1989(7) 0.045(3) Uani 1.00 1 d . . .
C12 C 0.0820(9) 0.6932(7) 0.2042(8) 0.064(4) Uani 1.00 1 d . . .
C13 C 0.014(1) 0.705(1) 0.235(1) 0.099(7) Uani 1.00 1 d . . .
C14 C -0.023(1) 0.652(1) 0.263(1) 0.107(7) Uani 1.00 1 d . . .
C15 C 0.008(1) 0.587(1) 0.259(1) 0.106(7) Uani 1.00 1 d . . .
C16 C 0.079(1) 0.5767(9) 0.229(1) 0.085(6) Uani 1.00 1 d . . .
C17 C 0.191(1) 0.6937(8) 0.0986(7) 0.065(4) Uani 1.00 1 d . . .
C18 C 0.258(1) 0.7428(6) 0.1095(8) 0.075(5) Uani 1.00 1 d . . .
C19 C 0.246(2) 0.8032(8) 0.062(1) 0.133(9) Uani 1.00 1 d . . .
C20 C 0.158(3) 0.807(1) -0.005(1) 0.16(1) Uani 1.00 1 d . . .
C21 C 0.089(2) 0.758(1) -0.018(1) 0.141(9) Uani 1.00 1 d . . .
C22 C 0.101(1) 0.702(1) 0.030(1) 0.115(7) Uani 1.00 1 d . . .
C23 C 0.1732(8) 0.5499(6) 0.0911(8) 0.053(4) Uani 1.00 1 d . . .
C24 C 0.1621(9) 0.4850(7) 0.1154(8) 0.065(4) Uani 1.00 1 d . . .
C25 C 0.127(1) 0.4312(9) 0.061(1) 0.098(6) Uani 1.00 1 d . . .
C26 C 0.106(1) 0.433(1) -0.016(1) 0.100(7) Uani 1.00 1 d . . .
C27 C 0.119(1) 0.498(1) -0.046(1) 0.14(1) Uani 1.00 1 d . . .
C28 C 0.153(1) 0.5558(9) 0.0063(8) 0.078(5) Uani 1.00 1 d . . .
C29 C 0.4439(9) 0.4537(6) 0.2219(7) 0.050(3) Uani 1.00 1 d . . .
C30 C 0.521(1) 0.4169(8) 0.2198(9) 0.074(5) Uani 1.00 1 d . . .
C31 C 0.532(1) 0.3482(9) 0.2248(9) 0.087(6) Uani 1.00 1 d . . .
C32 C 0.455(1) 0.3116(7) 0.2292(9) 0.085(6) Uani 1.00 1 d . . .
C33 C 0.378(1) 0.3444(8) 0.2357(8) 0.082(5) Uani 1.00 1 d . . .
C34 C 0.374(1) 0.4161(7) 0.2324(7) 0.062(4) Uani 1.00 1 d . . .
C35 C 0.3993(9) 0.5569(8) 0.1011(7) 0.062(4) Uani 1.00 1 d . . .
C36 C 0.380(1) 0.505(1) 0.0418(8) 0.107(7) Uani 1.00 1 d . . .
C37 C 0.357(2) 0.518(1) -0.042(1) 0.131(9) Uani 1.00 1 d . . .
C38 C 0.349(2) 0.584(2) -0.064(1) 0.15(1) Uani 1.00 1 d . . .
C39 C 0.364(2) 0.640(1) -0.013(1) 0.113(8) Uani 1.00 1 d . . .
C40 C 0.389(1) 0.6253(9) 0.067(1) 0.090(6) Uani 1.00 1 d . . .
C41 C 0.5563(9) 0.5728(6) 0.2495(7) 0.053(4) Uani 1.00 1 d . . .
C42 C 0.611(1) 0.5600(9) 0.332(1) 0.089(6) Uani 1.00 1 d . . .
C43 C 0.703(1) 0.580(1) 0.369(1) 0.107(6) Uani 1.00 1 d . . .
C44 C 0.748(1) 0.6133(9) 0.331(1) 0.103(6) Uani 1.00 1 d . . .
C45 C 0.702(1) 0.6259(9) 0.250(1) 0.092(6) Uani 1.00 1 d . . .
C46 C 0.601(1) 0.6065(7) 0.207(1) 0.078(5) Uani 1.00 1 d . . .
C47 C 0.176(5) 0.562(4) 0.657(5) 0.13(2) Uiso 0.33 1 d P . .
C48 C 0.038(8) 0.492(8) 0.505(9) 0.12(4) Uiso 0.17 1 d P . .
H1 H 0.598(2) 0.590(1) 0.495(1) 0.120(9) Uiso 1.00 1 c . . .
H2 H 0.549(2) 0.630(1) 0.598(2) 0.15(1) Uiso 1.00 1 c . . .
H3 H 0.477(2) 0.742(2) 0.571(1) 0.17(1) Uiso 1.00 1 c . . .
H4 H 0.484(1) 0.7849(9) 0.443(2) 0.121(8) Uiso 1.00 1 c . . .
H5 H 0.551(1) 0.687(1) 0.384(1) 0.134(8) Uiso 1.00 1 c . . .
H6 H 0.237(2) 0.546(1) 0.419(3) 0.21(2) Uiso 1.00 1 c . . .
H7 H 0.373(2) 0.551(2) 0.541(2) 0.23(2) Uiso 1.00 1 c . . .
H8 H 0.384(4) 0.669(2) 0.600(3) 0.37(4) Uiso 1.00 1 c . . .
H9 H 0.285(2) 0.741(1) 0.492(2) 0.16(1) Uiso 1.00 1 c . . .
H10 H 0.189(1) 0.669(2) 0.367(1) 0.17(1) Uiso 1.00 1 c . . .
H11 H 0.1084(9) 0.7312(7) 0.1868(8) 0.080(5) Uiso 1.00 1 c . . .
H12 H -0.010(1) 0.749(1) 0.236(1) 0.128(9) Uiso 1.00 1 c . . .
H13 H -0.072(1) 0.659(1) 0.283(1) 0.127(8) Uiso 1.00 1 c . . .
H14 H -0.016(1) 0.550(1) 0.279(1) 0.139(9) Uiso 1.00 1 c . . .
H15 H 0.101(1) 0.5315(9) 0.227(1) 0.107(7) Uiso 1.00 1 c . . .
H16 H 0.318(1) 0.7350(6) 0.1529(8) 0.092(6) Uiso 1.00 1 c . . .
H17 H 0.294(2) 0.8376(8) 0.073(1) 0.16(1) Uiso 1.00 1 c . . .
H18 H 0.145(3) 0.843(1) -0.044(1) 0.19(2) Uiso 1.00 1 c . . .
H19 H 0.028(2) 0.765(1) -0.060(1) 0.16(1) Uiso 1.00 1 c . . .
H20 H 0.056(1) 0.666(1) 0.017(1) 0.133(9) Uiso 1.00 1 c . . .
H21 H 0.1812(9) 0.4762(7) 0.1724(8) 0.074(5) Uiso 1.00 1 c . . .
H22 H 0.116(1) 0.3895(9) 0.083(1) 0.112(8) Uiso 1.00 1 c . . .
H23 H 0.087(1) 0.392(1) -0.049(1) 0.120(9) Uiso 1.00 1 c . . .
H24 H 0.100(1) 0.504(1) -0.103(1) 0.17(1) Uiso 1.00 1 c . . .
H25 H 0.165(1) 0.5987(9) -0.0130(8) 0.093(6) Uiso 1.00 1 c . . .
H26 H 0.572(1) 0.4421(8) 0.2135(9) 0.092(6) Uiso 1.00 1 c . . .
H27 H 0.588(1) 0.3256(9) 0.2266(9) 0.103(7) Uiso 1.00 1 c . . .
H28 H 0.454(1) 0.2632(7) 0.2267(9) 0.100(7) Uiso 1.00 1 c . . .
H29 H 0.328(1) 0.3190(8) 0.2431(8) 0.095(6) Uiso 1.00 1 c . . .
H30 H 0.321(1) 0.4389(7) 0.2370(7) 0.071(5) Uiso 1.00 1 c . . .
H31 H 0.382(1) 0.459(1) 0.0584(8) 0.127(8) Uiso 1.00 1 c . . .
H32 H 0.348(2) 0.484(1) -0.082(1) 0.16(1) Uiso 1.00 1 c . . .
H33 H 0.332(2) 0.594(2) -0.121(1) 0.19(2) Uiso 1.00 1 c . . .
H34 H 0.356(2) 0.685(1) -0.033(1) 0.15(1) Uiso 1.00 1 c . . .
H35 H 0.401(1) 0.6625(9) 0.104(1) 0.117(8) Uiso 1.00 1 c . . .
H36 H 0.581(1) 0.5365(9) 0.363(1) 0.106(7) Uiso 1.00 1 c . . .
H37 H 0.737(1) 0.567(1) 0.424(1) 0.117(7) Uiso 1.00 1 c . . .
H38 H 0.812(1) 0.6284(9) 0.360(1) 0.113(7) Uiso 1.00 1 c . . .
H39 H 0.734(1) 0.6485(9) 0.221(1) 0.110(7) Uiso 1.00 1 c . . .
H40 H 0.568(1) 0.6172(7) 0.151(1) 0.089(6) Uiso 1.00 1 c . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.026 0.016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.174 0.200
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
W W -1.018 7.231
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.703 8.390
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
W1 . Ir1 . S1 . 53.11(8) yes
W1 . Ir1 . S2 . 53.32(8) yes
S1 . Ir1 . S2 . 106.43(11) yes
W1 . Ir1 . P1 . 128.47(8) yes
S1 . Ir1 . P1 . 88.74(11) yes
S2 . Ir1 . P1 . 140.75(12) yes
W1 . Ir1 . P2 . 133.09(9) yes
S1 . Ir1 . P2 . 142.16(12) yes
S2 . Ir1 . P2 . 91.24(12) yes
P1 . Ir1 . P2 . 98.43(11) yes
Ir1 . W1 . S1 . 50.56(7) yes
Ir1 . W1 . S2 . 50.29(7) yes
S1 . W1 . S2 . 100.85(11) yes
Ir1 . W1 . C1 . 101.6(4) yes
S1 . W1 . C1 . 117.7(6) yes
S2 . W1 . C1 . 77.6(5) yes
Ir1 . W1 . C2 . 132.1(9) yes
S1 . W1 . C2 . 132.6(7) yes
S2 . W1 . C2 . 99.9(7) yes
C1 . W1 . C2 . 30.4(8) yes
Ir1 . W1 . C3 . 141.1(8) yes
S1 . W1 . C3 . 108.1(9) yes
S2 . W1 . C3 . 132.4(8) yes
C1 . W1 . C3 . 55.6(8) yes
C2 . W1 . C3 . 33.7(7) yes
Ir1 . W1 . C4 . 109.4(7) yes
S1 . W1 . C4 . 78.9(6) yes
S2 . W1 . C4 . 127.4(6) yes
C1 . W1 . C4 . 58.2(7) yes
C2 . W1 . C4 . 54.8(8) yes
Ir1 . W1 . C5 . 86.9(6) yes
S1 . W1 . C5 . 83.1(6) yes
S2 . W1 . C5 . 92.3(6) yes
C1 . W1 . C5 . 35.8(7) yes
C2 . W1 . C5 . 53.8(10) yes
Ir1 . W1 . C6 . 92.6(9) yes
S1 . W1 . C6 . 105.8(10) yes
S2 . W1 . C6 . 78.2(6) yes
C1 . W1 . C6 . 133.3(11) yes
C2 . W1 . C6 . 120.0(13) yes
Ir1 . W1 . C7 . 118.5(13) yes
S1 . W1 . C7 . 134.6(8) yes
S2 . W1 . C7 . 85.1(12) yes
C1 . W1 . C7 . 107.6(10) yes
C2 . W1 . C7 . 89.2(13) yes
Ir1 . W1 . C8 . 145.4(13) yes
S1 . W1 . C8 . 124.1(13) yes
S2 . W1 . C8 . 119.6(12) yes
C1 . W1 . C8 . 108.0(14) yes
C2 . W1 . C8 . 79.0(16) yes
Ir1 . W1 . C9 . 124.9(7) yes
S1 . W1 . C9 . 92.6(7) yes
S2 . W1 . C9 . 133.7(6) yes
C1 . W1 . C9 . 133.3(8) yes
C2 . W1 . C9 . 102.9(11) yes
Ir1 . W1 . C10 . 92.1(5) yes
S1 . W1 . C10 . 78.1(6) yes
S2 . W1 . C10 . 105.1(8) yes
C1 . W1 . C10 . 163.5(7) yes
C2 . W1 . C10 . 135.2(10) yes
C3 . W1 . C4 . 32.9(8) yes
C3 . W1 . C5 . 55.8(9) yes
C4 . W1 . C5 . 35.1(7) yes
C3 . W1 . C6 . 126.2(12) yes
C4 . W1 . C6 . 153.3(9) yes
C5 . W1 . C6 . 168.0(10) yes
C3 . W1 . C7 . 99.5(15) yes
C4 . W1 . C7 . 132.0(14) yes
C5 . W1 . C7 . 142.0(10) yes
C6 . W1 . C7 . 30.9(10) yes
C3 . W1 . C8 . 72.5(14) yes
C4 . W1 . C8 . 101.2(14) yes
C5 . W1 . C8 . 127.6(14) yes
C6 . W1 . C8 . 54.0(15) yes
C7 . W1 . C8 . 35.0(13) yes
C3 . W1 . C9 . 82.5(10) yes
C4 . W1 . C9 . 98.6(8) yes
C5 . W1 . C9 . 133.5(8) yes
C6 . W1 . C9 . 55.4(9) yes
C7 . W1 . C9 . 55.7(11) yes
C3 . W1 . C10 . 117.2(10) yes
C4 . W1 . C10 . 125.6(10) yes
C5 . W1 . C10 . 156.4(10) yes
C6 . W1 . C10 . 35.6(8) yes
C7 . W1 . C10 . 57.2(8) yes
C8 . W1 . C9 . 31.6(11) yes
C8 . W1 . C10 . 56.3(14) yes
C9 . W1 . C10 . 35.0(7) yes
Ir1 . S1 . W1 . 76.33(9) yes
Ir1 . S2 . W1 . 76.4(1) yes
Ir1 . P1 . C11 . 108.0(4) yes
Ir1 . P1 . C17 . 121.3(5) yes
C11 . P1 . C17 . 98.3(6) yes
Ir1 . P1 . C23 . 117.2(4) yes
C11 . P1 . C23 . 104.2(5) yes
C17 . P1 . C23 . 105.1(6) yes
Ir1 . P2 . C29 . 119.3(4) yes
Ir1 . P2 . C35 . 118.7(5) yes
C29 . P2 . C35 . 103.3(6) yes
Ir1 . P2 . C41 . 109.8(4) yes
C29 . P2 . C41 . 101.3(6) yes
C35 . P2 . C41 . 101.8(6) yes
F1 . P3 . F2 . 166.3(16) yes
F1 . P3 . F3 . 89.9(23) yes
F2 . P3 . F3 . 81.5(24) yes
F1 . P3 . F4 . 104.9(19) yes
F2 . P3 . F4 . 86.3(19) yes
F3 . P3 . F4 . 159.1(25) yes
F1 . P3 . F5 . 99.5(19) yes
F2 . P3 . F5 . 88.2(18) yes
F3 . P3 . F5 . 73.2(23) yes
F4 . P3 . F5 . 89.6(19) yes
F1 . P3 . F6 . 93.2(16) yes
F2 . P3 . F6 . 79.4(18) yes
F3 . P3 . F6 . 107.3(22) yes
F4 . P3 . F6 . 86.9(21) yes
F5 . P3 . F6 . 167.4(19) yes
F6 . P3 . F7 . 114.8(24) yes
F6 . P3 . F8 . 69.3(14) yes
F7 . P3 . F8 . 162.2(20) yes
F6 . P3 . F9 . 65.9(17) yes
F7 . P3 . F9 . 73.7(21) yes
F8 . P3 . F9 . 93.8(19) yes
F6 . P3 . F10 . 119.2(28) yes
F7 . P3 . F10 . 102.2(32) yes
F8 . P3 . F10 . 89.5(27) yes
F9 . P3 . F10 . 174.8(29) yes
F6 . P3 . F11 . 141.6(17) yes
F7 . P3 . F11 . 84.2(20) yes
F8 . P3 . F11 . 83.4(13) yes
F9 . P3 . F11 . 90.6(17) yes
F10 . P3 . F11 . 85.8(25) yes
F6 . P3 . F12 . 45.3(13) yes
F7 . P3 . F12 . 99.2(22) yes
F8 . P3 . F12 . 95.3(15) yes
F9 . P3 . F12 . 99.8(19) yes
F10 . P3 . F12 . 83.9(26) yes
F11 . P3 . F12 . 169.6(15) yes
W1 . C1 . C2 . 71.3(14) yes
W1 . C1 . C5 . 70.4(11) yes
C2 . C1 . C5 . 102.9(23) yes
W1 . C1 . H1 . 124.0(5) no
C2 . C1 . H1 . 128.9(17) no
C5 . C1 . H1 . 128.2(13) no
W1 . C2 . C1 . 78.3(16) yes
W1 . C2 . C3 . 72.4(11) yes
C1 . C2 . C3 . 116.7(31) yes
W1 . C2 . H2 . 118.1(8) no
C1 . C2 . H2 . 121.6(17) no
C3 . C2 . H2 . 121.7(22) no
W1 . C3 . C2 . 74.0(13) yes
W1 . C3 . C4 . 75.9(10) yes
C2 . C3 . C4 . 108.2(28) yes
W1 . C3 . H3 . 115.8(7) no
C2 . C3 . H3 . 126.8(22) no
C4 . C3 . H3 . 125.0(18) no
W1 . C4 . C3 . 71.2(13) yes
W1 . C4 . C5 . 72.2(9) yes
C3 . C4 . C5 . 105.3(22) yes
W1 . C4 . H4 . 121.1(5) no
C3 . C4 . H4 . 127.2(17) no
C5 . C4 . H4 . 127.6(15) no
W1 . C5 . C1 . 73.9(11) yes
W1 . C5 . C4 . 72.7(11) yes
C1 . C5 . C4 . 106.9(20) yes
W1 . C5 . H5 . 117.8(6) no
C1 . C5 . H5 . 126.3(13) no
C4 . C5 . H5 . 126.8(15) no
W1 . C6 . C7 . 68.5(18) yes
W1 . C6 . C10 . 70.8(11) yes
C7 . C6 . C10 . 109.7(32) yes
W1 . C6 . H6 . 126.4(7) no
C7 . C6 . H6 . 127.2(28) no
C10 . C6 . H6 . 123.1(20) no
W1 . C7 . C6 . 80.7(18) yes
W1 . C7 . C8 . 76.6(20) yes
C6 . C7 . C8 . 109.8(36) yes
W1 . C7 . H7 . 112.0(8) no
C6 . C7 . H7 . 122.9(28) no
C8 . C7 . H7 . 127.3(30) no
W1 . C8 . C7 . 68.4(16) yes
W1 . C8 . C9 . 71.8(17) yes
C7 . C8 . C9 . 106.4(41) yes
W1 . C8 . H8 . 121.8(13) no
C7 . C8 . H8 . 125.0(29) no
C9 . C8 . H8 . 128.5(24) no
W1 . C9 . C8 . 76.6(18) yes
W1 . C9 . C10 . 74.6(12) yes
C8 . C9 . C10 . 112.6(31) yes
W1 . C9 . H9 . 118.7(6) no
C8 . C9 . H9 . 122.5(24) no
C10 . C9 . H9 . 124.9(18) no
W1 . C10 . C6 . 73.6(11) yes
W1 . C10 . C9 . 70.4(13) yes
C6 . C10 . C9 . 99.9(21) yes
W1 . C10 . H10 . 118.7(5) no
C6 . C10 . H10 . 130.6(20) no
C9 . C10 . H10 . 129.4(18) no
P1 . C11 . C12 . 120.6(9) yes
P1 . C11 . C16 . 123.5(11) yes
C12 . C11 . C16 . 115.8(12) yes
C11 . C12 . C13 . 123.0(14) yes
C11 . C12 . H11 . 118.4(7) no
C13 . C12 . H11 . 118.6(10) no
C12 . C13 . C14 . 119.9(18) yes
C12 . C13 . H12 . 120.5(10) no
C14 . C13 . H12 . 119.6(11) no
C13 . C14 . C15 . 119.7(18) yes
C13 . C14 . H13 . 120.5(11) no
C15 . C14 . H13 . 119.8(12) no
C14 . C15 . C16 . 119.4(17) yes
C14 . C15 . H14 . 119.9(12) no
C16 . C15 . H14 . 120.6(12) no
C11 . C16 . C15 . 122.2(16) yes
C11 . C16 . H15 . 119.3(9) no
C15 . C16 . H15 . 118.5(12) no
P1 . C17 . C18 . 122.9(10) yes
P1 . C17 . C22 . 119.9(13) yes
C18 . C17 . C22 . 117.1(14) yes
C17 . C18 . C19 . 125.7(17) yes
C17 . C18 . H16 . 115.7(8) no
C19 . C18 . H16 . 118.5(13) no
C18 . C19 . C20 . 113.7(19) yes
C18 . C19 . H17 . 123.2(13) no
C20 . C19 . H17 . 123.1(12) no
C19 . C20 . C21 . 121.5(18) yes
C19 . C20 . H18 . 120.6(13) no
C21 . C20 . H18 . 117.9(13) no
C20 . C21 . C22 . 123.5(20) yes
C20 . C21 . H19 . 118.7(14) no
C22 . C21 . H19 . 117.6(14) no
C17 . C22 . C21 . 118.2(20) yes
C17 . C22 . H20 . 119.0(11) no
C21 . C22 . H20 . 122.5(15) no
P1 . C23 . C24 . 122.3(10) yes
P1 . C23 . C28 . 123.8(10) yes
C24 . C23 . C28 . 113.9(12) yes
C23 . C24 . C25 . 123.2(15) yes
C23 . C24 . H21 . 118.4(8) no
C25 . C24 . H21 . 118.4(11) no
C24 . C25 . C26 . 126.6(20) yes
C24 . C25 . H22 . 116.5(11) no
C26 . C25 . H22 . 116.9(12) no
C25 . C26 . C27 . 113.5(17) yes
C25 . C26 . H23 . 121.3(12) no
C27 . C26 . H23 . 125.1(11) no
C26 . C27 . C28 . 123.1(20) yes
C26 . C27 . H24 . 118.5(11) no
C28 . C27 . H24 . 118.2(14) no
C23 . C28 . C27 . 119.5(17) yes
C23 . C28 . H25 . 117.4(8) no
C27 . C28 . H25 . 123.1(13) no
P2 . C29 . C30 . 123.9(11) yes
P2 . C29 . C34 . 120.5(10) yes
C30 . C29 . C34 . 115.6(13) yes
C29 . C30 . C31 . 126.2(15) yes
C29 . C30 . H26 . 117.2(9) no
C31 . C30 . H26 . 116.6(11) no
C30 . C31 . C32 . 115.9(15) yes
C30 . C31 . H27 . 123.0(11) no
C32 . C31 . H27 . 121.1(9) no
C31 . C32 . C33 . 121.2(14) yes
C31 . C32 . H28 . 120.0(9) no
C33 . C32 . H28 . 118.9(10) no
C32 . C33 . C34 . 119.2(15) yes
C32 . C33 . H29 . 120.5(10) no
C34 . C33 . H29 . 120.3(10) no
C29 . C34 . C33 . 121.5(14) yes
C29 . C34 . H30 . 119.1(8) no
C33 . C34 . H30 . 119.4(10) no
P2 . C35 . C36 . 126.8(12) yes
P2 . C35 . C40 . 119.9(12) yes
C36 . C35 . C40 . 113.3(14) yes
C35 . C36 . C37 . 123.2(20) yes
C35 . C36 . H31 . 119.1(10) no
C37 . C36 . H31 . 117.7(14) no
C36 . C37 . C38 . 116.1(20) yes
C36 . C37 . H32 . 124.1(14) no
C38 . C37 . H32 . 119.8(14) no
C37 . C38 . C39 . 126.9(19) yes
C37 . C38 . H33 . 116.9(14) no
C39 . C38 . H33 . 116.2(14) no
C38 . C39 . C40 . 115.1(20) yes
C38 . C39 . H34 . 122.5(14) no
C40 . C39 . H34 . 122.3(13) no
C35 . C40 . C39 . 125.3(19) yes
C35 . C40 . H35 . 117.2(9) no
C39 . C40 . H35 . 117.5(13) no
P2 . C41 . C42 . 118.2(9) yes
P2 . C41 . C46 . 125.7(10) yes
C42 . C41 . C46 . 116.1(13) yes
C41 . C42 . C43 . 122.8(14) yes
C41 . C42 . H36 . 118.1(8) no
C43 . C42 . H36 . 119.1(10) no
C42 . C43 . C44 . 123.1(16) yes
C42 . C43 . H37 . 118.3(10) no
C44 . C43 . H37 . 118.6(11) no
C43 . C44 . C45 . 118.0(15) yes
C43 . C44 . H38 . 120.6(11) no
C45 . C44 . H38 . 121.5(10) no
C44 . C45 . C46 . 120.9(15) yes
C44 . C45 . H39 . 118.9(10) no
C46 . C45 . H39 . 120.2(9) no
C41 . C46 . C45 . 119.0(15) yes
C41 . C46 . H40 . 121.0(9) no
C45 . C46 . H40 . 120.0(9) no
Cl1 . C47 . Cl2 . 94.4(48) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . W1 . 2.8746(9) yes
Ir1 . S1 . 2.285(3) yes
Ir1 . S2 . 2.275(3) yes
Ir1 . P1 . 2.255(3) yes
Ir1 . P2 . 2.251(3) yes
W1 . S1 . 2.366(3) yes
W1 . S2 . 2.372(3) yes
W1 . C1 . 2.41(2) yes
W1 . C2 . 2.334(18) yes
W1 . C3 . 2.32(2) yes
W1 . C4 . 2.373(17) yes
W1 . C5 . 2.367(17) yes
W1 . C6 . 2.400(19) yes
W1 . C7 . 2.26(3) yes
W1 . C8 . 2.37(2) yes
W1 . C9 . 2.31(2) yes
W1 . C10 . 2.364(19) yes
Cl1 . C47 . 1.99(8) yes
Cl2 . C47 . 1.36(8) yes
Cl3 . C48 . 1.46(15) yes
P1 . C11 . 1.826(11) yes
P1 . C17 . 1.797(13) yes
P1 . C23 . 1.768(12) yes
P2 . C29 . 1.821(13) yes
P2 . C35 . 1.780(12) yes
P2 . C41 . 1.825(13) yes
P3 . F1 . 1.59(3) yes
P3 . F2 . 1.60(3) yes
P3 . F3 . 1.67(6) yes
P3 . F4 . 1.74(5) yes
P3 . F5 . 1.56(4) yes
P3 . F6 . 1.59(3) yes
P3 . F7 . 1.65(5) yes
P3 . F8 . 1.57(3) yes
P3 . F9 . 1.69(4) yes
P3 . F10 . 1.48(6) yes
P3 . F11 . 1.50(2) yes
P3 . F12 . 1.56(3) yes
C1 . C2 . 1.25(3) yes
C1 . C5 . 1.47(3) yes
C1 . H1 . 0.94998(14) no
C2 . C3 . 1.35(3) yes
C2 . H2 . 0.94994(17) no
C3 . C4 . 1.33(3) yes
C3 . H3 . 0.94996(15) no
C4 . C5 . 1.43(3) yes
C4 . H4 . 0.94989(15) no
C5 . H5 . 0.9499(2) no
C6 . C7 . 1.25(4) yes
C6 . C10 . 1.46(3) yes
C6 . H6 . 0.94996(14) no
C7 . C8 . 1.39(5) yes
C7 . H7 . 0.95000(15) no
C8 . C9 . 1.28(5) yes
C8 . H8 . 0.9500(2) no
C9 . C10 . 1.41(3) yes
C9 . H9 . 0.95008(17) no
C10 . H10 . 0.9500(2) no
C11 . C12 . 1.369(16) yes
C11 . C16 . 1.380(18) yes
C12 . C13 . 1.363(19) yes
C12 . H11 . 0.95000(13) no
C13 . C14 . 1.36(3) yes
C13 . H12 . 0.94998(15) no
C14 . C15 . 1.36(3) yes
C14 . H13 . 0.9501(2) no
C15 . C16 . 1.38(2) yes
C15 . H14 . 0.94998(13) no
C16 . H15 . 0.95009(15) no
C17 . C18 . 1.367(18) yes
C17 . C22 . 1.437(19) yes
C18 . C19 . 1.424(18) yes
C18 . H16 . 0.9500(3) no
C19 . C20 . 1.40(3) yes
C19 . H17 . 0.95004(16) no
C20 . C21 . 1.38(3) yes
C20 . H18 . 0.95003(14) no
C21 . C22 . 1.35(3) yes
C21 . H19 . 0.9500(3) no
C22 . H20 . 0.94998(16) no
C23 . C24 . 1.372(17) yes
C23 . C28 . 1.412(17) yes
C24 . C25 . 1.390(18) yes
C24 . H21 . 0.9501(2) no
C25 . C26 . 1.27(2) yes
C25 . H22 . 0.95003(13) no
C26 . C27 . 1.42(3) yes
C26 . H23 . 0.95000(14) no
C27 . C28 . 1.43(2) yes
C27 . H24 . 0.9500(2) no
C28 . H25 . 0.95007(14) no
C29 . C30 . 1.392(17) yes
C29 . C34 . 1.361(16) yes
C30 . C31 . 1.35(2) yes
C30 . H26 . 0.94997(18) no
C31 . C32 . 1.40(2) yes
C31 . H27 . 0.9501(2) no
C32 . C33 . 1.37(2) yes
C32 . H28 . 0.95004(17) no
C33 . C34 . 1.408(18) yes
C33 . H29 . 0.94996(18) no
C34 . H30 . 0.9501(2) no
C35 . C36 . 1.41(2) yes
C35 . C40 . 1.46(2) yes
C36 . C37 . 1.40(2) yes
C36 . H31 . 0.95008(16) no
C37 . C38 . 1.34(3) yes
C37 . H32 . 0.95001(14) no
C38 . C39 . 1.37(3) yes
C38 . H33 . 0.9499(2) no
C39 . C40 . 1.34(2) yes
C39 . H34 . 0.94994(15) no
C40 . H35 . 0.94996(14) no
C41 . C42 . 1.388(18) yes
C41 . C46 . 1.357(17) yes
C42 . C43 . 1.361(19) yes
C42 . H36 . 0.95005(15) no
C43 . C44 . 1.30(2) yes
C43 . H37 . 0.9499(2) no
C44 . C45 . 1.36(2) yes
C44 . H38 . 0.9501(3) no
C45 . C46 . 1.47(2) yes
C45 . H39 . 0.94998(16) no
C46 . H40 . 0.9500(2) no
