#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/42/4114257.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_4114257
loop_
_publ_author_name
'Ken-ichi Fujita'
'Hirohide Nakaguma'
'Taro Hamada'
'Ryohei Yamaguchi'
_publ_contact_author_name        ' Ken-ichi Fujita'
_publ_section_title
;
 Inter- and Intramolecular Activation of Aromatic C-H Bonds by Diphosphine
 and Hydrido-Bridged Dinuclear Iridium Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12368
_journal_page_last               12369
_journal_paper_doi               10.1021/ja036929b
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C39 H59 F3 Ir2 O3 P2 S'
_chemical_formula_weight         1111.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.75(3)
_cell_angle_beta                 97.02(3)
_cell_angle_gamma                98.27(2)
_cell_formula_units_Z            2
_cell_length_a                   13.702(3)
_cell_length_b                   14.763(4)
_cell_length_c                   11.466(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     2076.1(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows version 1.06'
_computing_publication_material  'teXsan for Windows version 1.06'
_computing_structure_refinement  'teXsan for Windows version 1.06'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      203.2
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.06818
_diffrn_orient_matrix_UB_12      0.01726
_diffrn_orient_matrix_UB_13      -0.01805
_diffrn_orient_matrix_UB_21      0.00697
_diffrn_orient_matrix_UB_22      -0.07129
_diffrn_orient_matrix_UB_23      -0.02551
_diffrn_orient_matrix_UB_31      -0.03093
_diffrn_orient_matrix_UB_32      -0.01616
_diffrn_orient_matrix_UB_33      -0.09122
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01820
_diffrn_reflns_av_sigmaI/netI    0.046
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9991
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        -0.51
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.597
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1088.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.26
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.302
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6752
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00022|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0330
_refine_ls_wR_factor_ref         0.0330
_reflns_number_gt                6752
_reflns_number_total             9515
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            ja036929bsi20030701_035827_2.cif
_cod_data_source_block           '_complex3'
_cod_original_cell_volume        2076(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C39 H59 F3 Ir2 O3 P2 S '
_cod_database_code               4114257
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_calc_flag
Ir(1) 0.25420(1) 0.37950(1) 0.10965(2) 0.02550(6) 1.000 Uani d
Ir(2) 0.26618(1) 0.24838(1) 0.27427(2) 0.02712(6) 1.000 Uani d
S(1) 0.7513(2) 0.2892(2) 0.3255(2) 0.0633(6) 1.000 Uani d
P(1) 0.1121(1) 0.3987(1) 0.1878(1) 0.0364(4) 1.000 Uani d
P(2) 0.1875(1) 0.3543(1) 0.4125(1) 0.0317(4) 1.000 Uani d
F(1) 0.8435(4) 0.1421(4) 0.2925(7) 0.120(2) 1.000 Uani d
F(2) 0.8471(4) 0.2391(6) 0.4909(6) 0.128(3) 1.000 Uani d
F(3) 0.7126(4) 0.1322(4) 0.3775(8) 0.143(3) 1.000 Uani d
O(1) 0.6872(6) 0.2257(8) 0.2014(6) 0.154(3) 1.000 Uani d
O(2) 0.6971(4) 0.3386(4) 0.4195(5) 0.065(2) 1.000 Uani d
O(3) 0.8437(5) 0.3467(5) 0.3267(7) 0.104(3) 1.000 Uani d
C(1) 0.1395(4) 0.4454(4) 0.3628(5) 0.035(2) 1.000 Uani d
C(2) 0.0126(4) 0.2875(6) 0.1327(6) 0.055(2) 1.000 Uani d
C(3) 0.0444(6) 0.4915(7) 0.1672(7) 0.072(3) 1.000 Uani d
C(4) 0.0766(5) 0.3002(5) 0.4545(7) 0.053(2) 1.000 Uani d
C(5) 0.2619(5) 0.4328(5) 0.5701(6) 0.049(2) 1.000 Uani d
C(6) 0.3329(4) 0.5421(4) 0.1832(6) 0.037(2) 1.000 Uani d
C(7) 0.3113(4) 0.4942(4) 0.0448(5) 0.033(2) 1.000 Uani d
C(8) 0.3727(4) 0.4200(4) 0.0093(5) 0.035(2) 1.000 Uani d
C(9) 0.4233(4) 0.4171(4) 0.1228(5) 0.033(1) 1.000 Uani d
C(10) 0.3984(4) 0.4947(4) 0.2324(5) 0.032(1) 1.000 Uani d
C(11) 0.3010(6) 0.6363(5) 0.2621(7) 0.055(2) 1.000 Uani d
C(12) 0.2550(6) 0.5314(6) -0.0425(7) 0.062(3) 1.000 Uani d
C(13) 0.3859(5) 0.3593(5) -0.1255(6) 0.054(2) 1.000 Uani d
C(14) 0.4973(5) 0.3557(5) 0.1338(7) 0.050(2) 1.000 Uani d
C(15) 0.4477(4) 0.5290(4) 0.3702(6) 0.044(2) 1.000 Uani d
C(16) 0.1920(4) 0.0963(4) 0.2651(6) 0.034(2) 1.000 Uani d
C(17) 0.2220(4) 0.0784(4) 0.1474(6) 0.038(2) 1.000 Uani d
C(18) 0.3298(4) 0.1128(4) 0.1703(6) 0.038(2) 1.000 Uani d
C(19) 0.3658(4) 0.1501(4) 0.3049(6) 0.037(2) 1.000 Uani d
C(20) 0.2809(4) 0.1456(4) 0.3663(5) 0.032(1) 1.000 Uani d
C(21) 0.0890(5) 0.0588(5) 0.2809(7) 0.055(2) 1.000 Uani d
C(22) 0.1526(6) 0.0209(5) 0.0175(7) 0.058(2) 1.000 Uani d
C(23) 0.3919(5) 0.0925(5) 0.0685(7) 0.052(2) 1.000 Uani d
C(24) 0.4734(5) 0.1839(5) 0.3720(7) 0.054(2) 1.000 Uani d
C(25) 0.2862(6) 0.1650(5) 0.5051(6) 0.054(2) 1.000 Uani d
C(26) 0.1683(4) 0.2785(4) -0.0673(5) 0.035(2) 1.000 Uani d
C(27) 0.0937(5) 0.3038(5) -0.1367(6) 0.046(2) 1.000 Uani d
C(28) 0.0429(5) 0.2381(7) -0.2614(7) 0.065(2) 1.000 Uani d
C(29) 0.0671(6) 0.1459(6) -0.3217(6) 0.061(2) 1.000 Uani d
C(30) 0.1404(6) 0.1194(5) -0.2586(7) 0.062(2) 1.000 Uani d
C(31) 0.1905(5) 0.1846(5) -0.1324(6) 0.046(2) 1.000 Uani d
C(32) 0.7884(6) 0.1930(7) 0.370(1) 0.090(4) 1.000 Uani d
C(33) 0.5845(6) 0.1115(5) 0.7665(7) 0.055(2) 1.000 Uani d
C(34) 0.6363(7) 0.0937(5) 0.6658(6) 0.064(2) 1.000 Uani d
C(35) 0.7393(8) 0.1188(6) 0.6922(8) 0.071(3) 1.000 Uani d
C(36) 0.7925(6) 0.1617(6) 0.8142(8) 0.069(3) 1.000 Uani d
C(37) 0.7424(6) 0.1796(5) 0.9142(7) 0.057(2) 1.000 Uani d
C(38) 0.6394(6) 0.1545(5) 0.8911(6) 0.051(2) 1.000 Uani d
C(39) 0.4720(7) 0.0850(6) 0.7426(9) 0.088(3) 1.000 Uani d
H(1) 0.1896 0.5080 0.3992 0.043 1.000 Uiso c
H(2) 0.0806 0.4601 0.3972 0.043 1.000 Uiso c
H(3) -0.0027 0.2727 0.2032 0.065 1.000 Uiso c
H(4) -0.0479 0.2977 0.0912 0.065 1.000 Uiso c
H(5) 0.0313 0.2306 0.0717 0.065 1.000 Uiso c
H(6) 0.0206 0.5266 0.2439 0.079 1.000 Uiso c
H(7) 0.0877 0.5395 0.1496 0.079 1.000 Uiso c
H(8) -0.0118 0.4594 0.0973 0.079 1.000 Uiso c
H(9) 0.0900 0.3080 0.5410 0.064 1.000 Uiso c
H(10) 0.0223 0.3325 0.4431 0.064 1.000 Uiso c
H(11) 0.0553 0.2301 0.3989 0.064 1.000 Uiso c
H(12) 0.2426 0.4101 0.6326 0.057 1.000 Uiso c
H(13) 0.3323 0.4310 0.5697 0.057 1.000 Uiso c
H(14) 0.2555 0.5008 0.5949 0.057 1.000 Uiso c
H(15) 0.3589 0.6889 0.3134 0.064 1.000 Uiso c
H(16) 0.2630 0.6602 0.2088 0.064 1.000 Uiso c
H(17) 0.2609 0.6255 0.3203 0.064 1.000 Uiso c
H(18) 0.2584 0.6030 0.0028 0.073 1.000 Uiso c
H(19) 0.2831 0.5213 -0.1170 0.073 1.000 Uiso c
H(20) 0.1859 0.4989 -0.0676 0.073 1.000 Uiso c
H(21) 0.3468 0.2923 -0.1578 0.063 1.000 Uiso c
H(22) 0.3627 0.3890 -0.1826 0.063 1.000 Uiso c
H(23) 0.4542 0.3566 -0.1278 0.063 1.000 Uiso c
H(24) 0.4699 0.3045 0.1585 0.059 1.000 Uiso c
H(25) 0.5178 0.3246 0.0527 0.059 1.000 Uiso c
H(26) 0.5562 0.3971 0.1967 0.059 1.000 Uiso c
H(27) 0.4136 0.4898 0.4083 0.050 1.000 Uiso c
H(28) 0.5162 0.5228 0.3769 0.050 1.000 Uiso c
H(29) 0.4455 0.5980 0.4177 0.050 1.000 Uiso c
H(30) 0.0473 0.1065 0.2827 0.070 1.000 Uiso c
H(31) 0.0580 -0.0038 0.2119 0.070 1.000 Uiso c
H(32) 0.0919 0.0513 0.3605 0.070 1.000 Uiso c
H(33) 0.1215 0.0656 -0.0090 0.068 1.000 Uiso c
H(34) 0.1917 -0.0104 -0.0467 0.068 1.000 Uiso c
H(35) 0.1031 -0.0296 0.0188 0.068 1.000 Uiso c
H(36) 0.3729 0.0249 0.0068 0.063 1.000 Uiso c
H(37) 0.3852 0.1357 0.0238 0.063 1.000 Uiso c
H(38) 0.4627 0.1057 0.1052 0.063 1.000 Uiso c
H(39) 0.4818 0.1646 0.4445 0.062 1.000 Uiso c
H(40) 0.5158 0.1532 0.3162 0.062 1.000 Uiso c
H(41) 0.4940 0.2548 0.4059 0.062 1.000 Uiso c
H(42) 0.3546 0.1649 0.5429 0.064 1.000 Uiso c
H(43) 0.2737 0.2296 0.5536 0.064 1.000 Uiso c
H(44) 0.2417 0.1152 0.5156 0.064 1.000 Uiso c
H(45) 0.0753 0.3688 -0.0962 0.056 1.000 Uiso c
H(46) -0.0092 0.2591 -0.3060 0.074 1.000 Uiso c
H(47) 0.0310 0.1013 -0.4076 0.075 1.000 Uiso c
H(48) 0.1577 0.0540 -0.3025 0.076 1.000 Uiso c
H(49) 0.2442 0.1643 -0.0881 0.056 1.000 Uiso c
H(50) 0.5976 0.0643 0.5770 0.073 1.000 Uiso c
H(51) 0.7753 0.1038 0.6220 0.091 1.000 Uiso c
H(52) 0.8664 0.1816 0.8337 0.082 1.000 Uiso c
H(53) 0.7786 0.2102 1.0030 0.068 1.000 Uiso c
H(54) 0.6045 0.1670 0.9640 0.060 1.000 Uiso c
H(55) 0.4439 0.1455 0.7735 0.098 1.000 Uiso c
H(56) 0.4436 0.0498 0.6522 0.098 1.000 Uiso c
H(57) 0.4487 0.0450 0.7856 0.098 1.000 Uiso c
H(101) 0.2494 0.2809 0.1410 0.026 1.000 Uiso c
H(102) 0.3460 0.3306 0.3358 0.026 1.000 Uiso c
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 78 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 118 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
F 0 6 0.014 0.010
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 6 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
P 0 4 0.090 0.095
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
S 0 2 0.110 0.124
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Ir 0 4 -2.066 7.990
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 0 -2
0 2 -3
1 2 -4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
P(1) Ir(1) C(6) 99.9(2) ?
P(1) Ir(1) C(7) 114.5(2) ?
P(1) Ir(1) C(8) 152.0(2) ?
P(1) Ir(1) C(9) 153.5(2) ?
P(1) Ir(1) C(10) 116.8(2) ?
P(1) Ir(1) C(26) 89.2(2) ?
P(1) Ir(1) H(101) 87.0 no
C(6) Ir(1) C(7) 37.7(2) ?
C(6) Ir(1) C(8) 61.5(2) ?
C(6) Ir(1) C(9) 61.0(2) ?
C(6) Ir(1) C(10) 36.0(2) ?
C(6) Ir(1) C(26) 132.5(2) ?
C(6) Ir(1) H(101) 142.6 no
C(7) Ir(1) C(8) 38.0(2) ?
C(7) Ir(1) C(9) 62.8(2) ?
C(7) Ir(1) C(10) 62.5(2) ?
C(7) Ir(1) C(26) 96.3(2) ?
C(7) Ir(1) H(101) 158.5 no
C(8) Ir(1) C(9) 36.6(2) ?
C(8) Ir(1) C(10) 61.4(2) ?
C(8) Ir(1) C(26) 89.7(2) ?
C(8) Ir(1) H(101) 120.7 no
C(9) Ir(1) C(10) 37.0(2) ?
C(9) Ir(1) C(26) 117.1(2) ?
C(9) Ir(1) H(101) 97.9 no
C(10) Ir(1) C(26) 151.0(2) ?
C(10) Ir(1) H(101) 108.6 no
C(26) Ir(1) H(101) 83.9 no
P(2) Ir(2) C(16) 102.1(2) ?
P(2) Ir(2) C(17) 132.1(2) ?
P(2) Ir(2) C(18) 161.7(2) ?
P(2) Ir(2) C(19) 130.4(2) ?
P(2) Ir(2) C(20) 99.5(2) ?
P(2) Ir(2) H(101) 101.9 no
P(2) Ir(2) H(102) 81.1 no
C(16) Ir(2) C(17) 35.4(2) ?
C(16) Ir(2) C(18) 61.4(2) ?
C(16) Ir(2) C(19) 62.2(2) ?
C(16) Ir(2) C(20) 37.9(2) ?
C(16) Ir(2) H(101) 122.7 no
C(16) Ir(2) H(102) 145.4 no
C(17) Ir(2) C(18) 37.0(2) ?
C(17) Ir(2) C(19) 61.2(2) ?
C(17) Ir(2) C(20) 61.7(2) ?
C(17) Ir(2) H(101) 93.5 no
C(17) Ir(2) H(102) 144.8 no
C(18) Ir(2) C(19) 36.8(2) ?
C(18) Ir(2) C(20) 62.9(2) ?
C(18) Ir(2) H(101) 94.3 no
C(18) Ir(2) H(102) 107.9 no
C(19) Ir(2) C(20) 38.2(2) ?
C(19) Ir(2) H(101) 126.6 no
C(19) Ir(2) H(102) 89.3 no
C(20) Ir(2) H(101) 154.6 no
C(20) Ir(2) H(102) 107.5 no
H(101) Ir(2) H(102) 89.4 no
O(1) S(1) O(2) 112.8(4) ?
O(1) S(1) O(3) 117.8(6) ?
O(1) S(1) C(32) 99.1(6) ?
O(2) S(1) O(3) 115.9(4) ?
O(2) S(1) C(32) 104.5(5) ?
O(3) S(1) C(32) 103.6(4) ?
Ir(1) P(1) C(1) 110.3(2) ?
Ir(1) P(1) C(2) 117.0(3) ?
Ir(1) P(1) C(3) 119.1(3) ?
C(1) P(1) C(2) 105.5(3) ?
C(1) P(1) C(3) 100.7(3) ?
C(2) P(1) C(3) 102.3(4) ?
Ir(2) P(2) C(1) 116.5(2) ?
Ir(2) P(2) C(4) 118.0(3) ?
Ir(2) P(2) C(5) 115.7(2) ?
C(1) P(2) C(4) 100.8(3) ?
C(1) P(2) C(5) 102.3(3) ?
C(4) P(2) C(5) 100.9(4) ?
P(1) C(1) P(2) 110.7(3) ?
P(1) C(1) H(1) 109.7 no
P(1) C(1) H(2) 110.5 no
P(2) C(1) H(1) 109.0 no
P(2) C(1) H(2) 109.9 no
H(1) C(1) H(2) 106.9 no
P(1) C(2) H(3) 111.0 no
P(1) C(2) H(4) 110.4 no
P(1) C(2) H(5) 111.0 no
H(3) C(2) H(4) 107.8 no
H(3) C(2) H(5) 108.7 no
H(4) C(2) H(5) 107.8 no
P(1) C(3) H(6) 110.4 no
P(1) C(3) H(7) 110.4 no
P(1) C(3) H(8) 110.5 no
H(6) C(3) H(7) 108.3 no
H(6) C(3) H(8) 108.6 no
H(7) C(3) H(8) 108.5 no
P(2) C(4) H(9) 110.8 no
P(2) C(4) H(10) 110.0 no
P(2) C(4) H(11) 110.1 no
H(9) C(4) H(10) 109.0 no
H(9) C(4) H(11) 109.1 no
H(10) C(4) H(11) 107.8 no
P(2) C(5) H(12) 111.0 no
P(2) C(5) H(13) 109.9 no
P(2) C(5) H(14) 110.8 no
H(12) C(5) H(13) 107.9 no
H(12) C(5) H(14) 109.3 no
H(13) C(5) H(14) 107.7 no
Ir(1) C(6) C(7) 68.3(3) ?
Ir(1) C(6) C(10) 73.5(4) ?
Ir(1) C(6) C(11) 130.5(5) ?
C(7) C(6) C(10) 109.8(6) ?
C(7) C(6) C(11) 124.8(6) ?
C(10) C(6) C(11) 125.0(6) ?
Ir(1) C(7) C(6) 74.0(3) ?
Ir(1) C(7) C(8) 73.2(3) ?
Ir(1) C(7) C(12) 128.3(5) ?
C(6) C(7) C(8) 106.2(6) ?
C(6) C(7) C(12) 125.4(6) ?
C(8) C(7) C(12) 127.0(6) ?
Ir(1) C(8) C(7) 68.8(3) ?
Ir(1) C(8) C(9) 73.0(3) ?
Ir(1) C(8) C(13) 126.8(4) ?
C(7) C(8) C(9) 108.8(5) ?
C(7) C(8) C(13) 125.9(6) ?
C(9) C(8) C(13) 125.1(6) ?
Ir(1) C(9) C(8) 70.4(3) ?
Ir(1) C(9) C(10) 72.3(3) ?
Ir(1) C(9) C(14) 127.7(4) ?
C(8) C(9) C(10) 107.7(5) ?
C(8) C(9) C(14) 128.0(6) ?
C(10) C(9) C(14) 124.0(6) ?
Ir(1) C(10) C(6) 70.5(4) ?
Ir(1) C(10) C(9) 70.7(3) ?
Ir(1) C(10) C(15) 132.1(4) ?
C(6) C(10) C(9) 107.2(5) ?
C(6) C(10) C(15) 126.2(6) ?
C(9) C(10) C(15) 125.7(6) ?
C(6) C(11) H(15) 110.7 no
C(6) C(11) H(16) 111.4 no
C(6) C(11) H(17) 111.1 no
H(15) C(11) H(16) 107.7 no
H(15) C(11) H(17) 107.4 no
H(16) C(11) H(17) 108.3 no
C(7) C(12) H(18) 109.7 no
C(7) C(12) H(19) 111.4 no
C(7) C(12) H(20) 110.8 no
H(18) C(12) H(19) 107.8 no
H(18) C(12) H(20) 107.5 no
H(19) C(12) H(20) 109.5 no
C(8) C(13) H(21) 110.4 no
C(8) C(13) H(22) 110.0 no
C(8) C(13) H(23) 111.0 no
H(21) C(13) H(22) 107.5 no
H(21) C(13) H(23) 109.2 no
H(22) C(13) H(23) 108.6 no
C(9) C(14) H(24) 111.2 no
C(9) C(14) H(25) 110.3 no
C(9) C(14) H(26) 110.3 no
H(24) C(14) H(25) 108.5 no
H(24) C(14) H(26) 108.7 no
H(25) C(14) H(26) 107.7 no
C(10) C(15) H(27) 110.3 no
C(10) C(15) H(28) 110.7 no
C(10) C(15) H(29) 110.2 no
H(27) C(15) H(28) 108.7 no
H(27) C(15) H(29) 108.4 no
H(28) C(15) H(29) 108.5 no
Ir(2) C(16) C(17) 73.0(4) ?
Ir(2) C(16) C(20) 67.0(3) ?
Ir(2) C(16) C(21) 131.3(5) ?
C(17) C(16) C(20) 107.6(5) ?
C(17) C(16) C(21) 125.4(6) ?
C(20) C(16) C(21) 126.6(6) ?
Ir(2) C(17) C(16) 71.5(4) ?
Ir(2) C(17) C(18) 69.8(3) ?
Ir(2) C(17) C(22) 130.3(5) ?
C(16) C(17) C(18) 109.3(6) ?
C(16) C(17) C(22) 124.0(6) ?
C(18) C(17) C(22) 126.4(7) ?
Ir(2) C(18) C(17) 73.2(4) ?
Ir(2) C(18) C(19) 70.2(4) ?
Ir(2) C(18) C(23) 131.3(4) ?
C(17) C(18) C(19) 107.2(6) ?
C(17) C(18) C(23) 125.2(7) ?
C(19) C(18) C(23) 126.5(6) ?
Ir(2) C(19) C(18) 73.0(4) ?
Ir(2) C(19) C(20) 69.2(3) ?
Ir(2) C(19) C(24) 125.8(5) ?
C(18) C(19) C(20) 108.3(6) ?
C(18) C(19) C(24) 126.3(6) ?
C(20) C(19) C(24) 125.3(6) ?
Ir(2) C(20) C(16) 75.1(3) ?
Ir(2) C(20) C(19) 72.7(3) ?
Ir(2) C(20) C(25) 128.7(5) ?
C(16) C(20) C(19) 107.4(6) ?
C(16) C(20) C(25) 125.6(6) ?
C(19) C(20) C(25) 125.5(6) ?
C(16) C(21) H(30) 109.8 no
C(16) C(21) H(31) 111.3 no
C(16) C(21) H(32) 110.9 no
H(30) C(21) H(31) 108.3 no
H(30) C(21) H(32) 107.5 no
H(31) C(21) H(32) 108.9 no
C(17) C(22) H(33) 110.4 no
C(17) C(22) H(34) 109.2 no
C(17) C(22) H(35) 111.6 no
H(33) C(22) H(34) 107.2 no
H(33) C(22) H(35) 109.9 no
H(34) C(22) H(35) 108.4 no
C(18) C(23) H(36) 111.5 no
C(18) C(23) H(37) 110.9 no
C(18) C(23) H(38) 111.3 no
H(36) C(23) H(37) 108.2 no
H(36) C(23) H(38) 108.1 no
H(37) C(23) H(38) 106.5 no
C(19) C(24) H(39) 109.4 no
C(19) C(24) H(40) 111.2 no
C(19) C(24) H(41) 111.2 no
H(39) C(24) H(40) 107.5 no
H(39) C(24) H(41) 107.3 no
H(40) C(24) H(41) 110.0 no
C(20) C(25) H(42) 109.2 no
C(20) C(25) H(43) 111.5 no
C(20) C(25) H(44) 112.0 no
H(42) C(25) H(43) 106.4 no
H(42) C(25) H(44) 107.4 no
H(43) C(25) H(44) 110.0 no
Ir(1) C(26) C(27) 122.8(5) ?
Ir(1) C(26) C(31) 121.3(5) ?
C(27) C(26) C(31) 115.4(6) ?
C(26) C(27) C(28) 122.1(8) ?
C(26) C(27) H(45) 119.1 no
C(28) C(27) H(45) 118.8 no
C(27) C(28) C(29) 120.4(8) ?
C(27) C(28) H(46) 119.1 no
C(29) C(28) H(46) 120.4 no
C(28) C(29) C(30) 119.2(7) ?
C(28) C(29) H(47) 119.4 no
C(30) C(29) H(47) 121.4 no
C(29) C(30) C(31) 120.5(8) ?
C(29) C(30) H(48) 118.7 no
C(31) C(30) H(48) 120.7 no
C(26) C(31) C(30) 122.3(7) ?
C(26) C(31) H(49) 118.3 no
C(30) C(31) H(49) 119.4 no
S(1) C(32) F(1) 111.4(9) ?
S(1) C(32) F(2) 107.9(8) ?
S(1) C(32) F(3) 113.2(7) ?
F(1) C(32) F(2) 107.1(9) ?
F(1) C(32) F(3) 110.5(9) ?
F(2) C(32) F(3) 106(1) ?
C(34) C(33) C(38) 118.2(8) ?
C(34) C(33) C(39) 121.6(8) ?
C(38) C(33) C(39) 120.1(8) ?
C(33) C(34) C(35) 119.7(8) ?
C(33) C(34) H(50) 118.6 no
C(35) C(34) H(50) 121.8 no
C(34) C(35) C(36) 121.8(8) ?
C(34) C(35) H(51) 119.5 no
C(36) C(35) H(51) 118.6 no
C(35) C(36) C(37) 119.1(9) ?
C(35) C(36) H(52) 122.1 no
C(37) C(36) H(52) 118.7 no
C(36) C(37) C(38) 120.5(8) ?
C(36) C(37) H(53) 121.0 no
C(38) C(37) H(53) 118.5 no
C(33) C(38) C(37) 120.6(8) ?
C(33) C(38) H(54) 119.9 no
C(37) C(38) H(54) 119.5 no
C(33) C(39) H(55) 111.0 no
C(33) C(39) H(56) 111.6 no
C(33) C(39) H(57) 111.9 no
H(55) C(39) H(56) 106.3 no
H(55) C(39) H(57) 107.2 no
H(56) C(39) H(57) 108.6 no
Ir(1) H(101) Ir(2) 140.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir(1) P(1) 2.250(2) ?
Ir(1) C(6) 2.259(6) ?
Ir(1) C(7) 2.183(6) ?
Ir(1) C(8) 2.242(5) ?
Ir(1) C(9) 2.275(6) ?
Ir(1) C(10) 2.297(6) ?
Ir(1) C(26) 2.073(6) ?
Ir(1) H(101) 1.62 no
Ir(2) P(2) 2.259(2) ?
Ir(2) C(16) 2.284(6) ?
Ir(2) C(17) 2.303(6) ?
Ir(2) C(18) 2.258(6) ?
Ir(2) C(19) 2.222(6) ?
Ir(2) C(20) 2.175(6) ?
Ir(2) H(101) 1.77 no
Ir(2) H(102) 1.39 no
S(1) O(1) 1.449(8) ?
S(1) O(2) 1.411(5) ?
S(1) O(3) 1.415(7) ?
S(1) C(32) 1.80(1) ?
P(1) C(1) 1.821(6) ?
P(1) C(2) 1.815(8) ?
P(1) C(3) 1.831(7) ?
P(2) C(1) 1.822(6) ?
P(2) C(4) 1.817(7) ?
P(2) C(5) 1.799(7) ?
F(1) C(32) 1.32(1) ?
F(2) C(32) 1.36(1) ?
F(3) C(32) 1.30(1) ?
C(1) H(1) 0.97 no
C(1) H(2) 0.96 no
C(2) H(3) 0.95 no
C(2) H(4) 0.97 no
C(2) H(5) 0.96 no
C(3) H(6) 0.96 no
C(3) H(7) 0.96 no
C(3) H(8) 0.95 no
C(4) H(9) 0.95 no
C(4) H(10) 0.96 no
C(4) H(11) 0.96 no
C(5) H(12) 0.95 no
C(5) H(13) 0.97 no
C(5) H(14) 0.95 no
C(6) C(7) 1.435(9) ?
C(6) C(10) 1.407(9) ?
C(6) C(11) 1.496(9) ?
C(7) C(8) 1.441(9) ?
C(7) C(12) 1.50(1) ?
C(8) C(9) 1.417(9) ?
C(8) C(13) 1.507(9) ?
C(9) C(10) 1.453(9) ?
C(9) C(14) 1.479(9) ?
C(10) C(15) 1.493(9) ?
C(11) H(15) 0.97 no
C(11) H(16) 0.95 no
C(11) H(17) 0.96 no
C(12) H(18) 0.97 no
C(12) H(19) 0.95 no
C(12) H(20) 0.95 no
C(13) H(21) 0.96 no
C(13) H(22) 0.97 no
C(13) H(23) 0.94 no
C(14) H(24) 0.95 no
C(14) H(25) 0.96 no
C(14) H(26) 0.96 no
C(15) H(27) 0.95 no
C(15) H(28) 0.95 no
C(15) H(29) 0.96 no
C(16) C(17) 1.396(9) ?
C(16) C(20) 1.451(9) ?
C(16) C(21) 1.499(9) ?
C(17) C(18) 1.447(9) ?
C(17) C(22) 1.51(1) ?
C(18) C(19) 1.416(9) ?
C(18) C(23) 1.490(9) ?
C(19) C(20) 1.438(9) ?
C(19) C(24) 1.492(9) ?
C(20) C(25) 1.495(9) ?
C(21) H(30) 0.97 no
C(21) H(31) 0.95 no
C(21) H(32) 0.96 no
C(22) H(33) 0.96 no
C(22) H(34) 0.97 no
C(22) H(35) 0.94 no
C(23) H(36) 0.95 no
C(23) H(37) 0.97 no
C(23) H(38) 0.97 no
C(24) H(39) 0.98 no
C(24) H(40) 0.95 no
C(24) H(41) 0.95 no
C(25) H(42) 0.98 no
C(25) H(43) 0.95 no
C(25) H(44) 0.94 no
C(26) C(27) 1.399(9) ?
C(26) C(31) 1.395(9) ?
C(27) C(28) 1.40(1) ?
C(27) H(45) 0.98 no
C(28) C(29) 1.38(1) ?
C(28) H(46) 0.98 no
C(29) C(30) 1.36(1) ?
C(29) H(47) 0.97 no
C(30) C(31) 1.41(1) ?
C(30) H(48) 0.98 no
C(31) H(49) 0.99 no
C(33) C(34) 1.39(1) ?
C(33) C(38) 1.38(1) ?
C(33) C(39) 1.50(1) ?
C(34) C(35) 1.37(1) ?
C(34) H(50) 0.98 no
C(35) C(36) 1.35(1) ?
C(35) H(51) 0.96 no
C(36) C(37) 1.37(1) ?
C(36) H(52) 0.99 no
C(37) C(38) 1.37(1) ?
C(37) H(53) 0.97 no
C(38) H(54) 0.98 no
C(39) H(55) 0.98 no
C(39) H(56) 0.96 no
C(39) H(57) 0.95 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S(1) H(14) 2.8940 2_666 no
F(1) H(34) 2.6680 2_655 no
F(1) H(11) 2.9026 1_655 no
F(1) H(30) 2.9218 1_655 no
F(1) H(48) 2.9379 2_655 no
F(1) C(22) 3.45(1) 2_655 no
F(1) C(4) 3.49(1) 1_655 no
F(2) H(46) 2.7510 1_656 no
F(2) H(10) 2.8147 1_655 no
F(2) H(17) 3.0262 2_666 no
F(2) H(51) 3.0551 . no
F(2) C(4) 3.27(1) 1_655 no
F(3) H(40) 2.7951 . no
F(3) H(57) 2.9612 2_656 no
F(3) H(51) 3.0325 . no
F(3) C(39) 3.46(1) 2_656 no
F(3) C(24) 3.470(9) . no
O(1) H(54) 2.5652 1_554 no
O(1) H(53) 2.6786 1_554 no
O(1) C(38) 3.25(1) 1_554 no
O(1) C(37) 3.30(1) 1_554 no
O(2) H(14) 2.4421 2_666 no
O(2) H(1) 2.5335 2_666 no
O(2) H(17) 2.7891 2_666 no
O(2) H(41) 2.8373 . no
O(2) H(29) 2.8707 2_666 no
O(2) C(5) 3.30(1) 2_666 no
O(2) C(24) 3.394(9) . no
O(2) C(1) 3.440(9) 2_666 no
O(2) C(15) 3.494(9) 2_666 no
O(2) C(11) 3.52(1) 2_666 no
O(3) H(14) 2.7095 2_666 no
O(3) H(10) 2.7166 1_655 no
O(3) H(3) 2.7964 1_655 no
O(3) C(2) 3.377(9) 1_655 no
O(3) C(5) 3.59(1) 2_666 no
C(5) H(28) 2.9504 2_666 no
C(11) C(35) 3.58(1) 2_666 no
C(15) H(13) 2.9291 2_666 no
C(15) C(15) 3.60(1) 2_666 no
C(28) H(52) 2.9155 1_454 no
C(28) H(9) 2.9306 1_554 no
C(35) H(16) 3.0175 2_666 no
C(36) H(16) 2.9367 2_666 no
C(37) H(18) 2.9747 2_666 no
H(4) H(53) 2.4197 1_454 no
H(8) H(20) 2.5634 2_565 no
H(9) H(46) 2.5934 1_556 no
H(12) H(19) 2.6352 1_556 no
H(12) H(22) 2.6652 1_556 no
H(13) H(28) 2.0266 2_666 no
H(21) H(55) 2.6180 1_554 no
H(25) H(54) 2.6688 1_554 no
H(27) H(28) 2.6175 2_666 no
H(29) H(41) 2.2741 2_666 no
H(50) H(56) 2.4504 2_656 no
