#------------------------------------------------------------------------------
#$Date: 2019-11-26 16:05:45 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243617 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/93/4089356.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_4089356
loop_
_publ_author_name
'Kajitani, Hidenobu'
'Seino, Hidetake'
'Mizobe, Yasushi'
_publ_section_title
;
 Synthesis of a Sulfido-Capped Trinuclear Cluster
 [{(η5-C5Me5)Ir}2{Mo(CO)3}(μ3-S)2] and Its Reactions at the Molybdenum
 Site Forming a Series of Ir2MoS2Clusters
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3499
_journal_paper_doi               10.1021/om070190n
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C47 H54 Ir2 Mo O P2 S2 '
_chemical_formula_sum            'C47 H54 Ir2 Mo O P2 S2'
_chemical_formula_weight         1241.39
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.5730(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.5871(9)
_cell_length_b                   10.8158(5)
_cell_length_c                   21.2531(9)
_cell_measurement_reflns_used    13297
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4493.7(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34666
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    6.397
_exptl_absorpt_correction_T_max  0.147
_exptl_absorpt_correction_T_min  0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             2408.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.10
_refine_ls_extinction_coef       26(3)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     551
_refine_ls_number_reflns         10254
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo² + 0.6000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                8459
_reflns_number_total             10254
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om070190n-file002.cif
_cod_data_source_block           '__cluster4'
_cod_original_formula_sum        'C47 H54 Ir2 Mo O P2 S2 '
_cod_database_code               4089356
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +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
Ir(1) Ir 0.757600(10) 0.545410(10) 0.382060(10) 0.02451(3) Uani 1.00 1 d .
Ir(2) Ir 0.749360(10) 0.320490(10) 0.324600(10) 0.02776(4) Uani 1.00 1 d .
Mo(1) Mo 0.74143(2) 0.55934(3) 0.248110(10) 0.02481(7) Uani 1.00 1 d .
S(1) S 0.66500(5) 0.47239(9) 0.31965(5) 0.0291(2) Uani 1.00 1 d .
S(2) S 0.83134(5) 0.47033(9) 0.31095(4) 0.0290(2) Uani 1.00 1 d .
P(1) P 0.66089(5) 0.54368(10) 0.15583(5) 0.0316(2) Uani 1.00 1 d .
P(2) P 0.81724(5) 0.60091(10) 0.16506(5) 0.0311(2) Uani 1.00 1 d .
O(1) O 0.7421(2) 0.8426(2) 0.25837(18) 0.0655(12) Uani 1.00 1 d .
C(1) C 0.7123(2) 0.6132(4) 0.46853(19) 0.0379(11) Uani 1.00 1 d .
C(2) C 0.7316(2) 0.7163(4) 0.4306(2) 0.0408(12) Uani 1.00 1 d .
C(3) C 0.8040(2) 0.7107(4) 0.4254(2) 0.0417(12) Uani 1.00 1 d .
C(4) C 0.8293(2) 0.6037(4) 0.45977(19) 0.0391(11) Uani 1.00 1 d .
C(5) C 0.7728(2) 0.5452(4) 0.48708(19) 0.0390(11) Uani 1.00 1 d .
C(6) C 0.6429(2) 0.5863(5) 0.4895(2) 0.0689(18) Uani 1.00 1 d .
C(7) C 0.6847(3) 0.8162(5) 0.4055(2) 0.0719(19) Uani 1.00 1 d .
C(8) C 0.8468(3) 0.8039(5) 0.3937(2) 0.0702(19) Uani 1.00 1 d .
C(9) C 0.9030(2) 0.5635(5) 0.4664(2) 0.0676(18) Uani 1.00 1 d .
C(10) C 0.7766(3) 0.4411(4) 0.5334(2) 0.0655(18) Uani 1.00 1 d .
C(11) C 0.7463(2) 0.1371(3) 0.2773(2) 0.0487(13) Uani 1.00 1 d .
C(12) C 0.8071(2) 0.1468(4) 0.3171(2) 0.0489(14) Uani 1.00 1 d .
C(13) C 0.7891(2) 0.1638(3) 0.3804(2) 0.0418(12) Uani 1.00 1 d .
C(14) C 0.7162(2) 0.1648(3) 0.3801(2) 0.0418(12) Uani 1.00 1 d .
C(15) C 0.6897(2) 0.1485(3) 0.3168(2) 0.0422(12) Uani 1.00 1 d .
C(16) C 0.7415(3) 0.1101(4) 0.2080(2) 0.079(2) Uani 1.00 1 d .
C(17) C 0.8788(3) 0.1321(5) 0.2960(3) 0.086(2) Uani 1.00 1 d .
C(18) C 0.8389(3) 0.1676(5) 0.4371(2) 0.076(2) Uani 1.00 1 d .
C(19) C 0.6745(3) 0.1736(4) 0.4366(2) 0.0668(18) Uani 1.00 1 d .
C(20) C 0.6156(2) 0.1350(5) 0.2958(3) 0.079(2) Uani 1.00 1 d .
C(21) C 0.6039(2) 0.4090(4) 0.14688(19) 0.0381(11) Uani 1.00 1 d .
C(22) C 0.5453(2) 0.4078(4) 0.1812(2) 0.0537(15) Uani 1.00 1 d .
C(23) C 0.5001(2) 0.3103(5) 0.1779(3) 0.0665(19) Uani 1.00 1 d .
C(24) C 0.5130(3) 0.2095(5) 0.1412(2) 0.0680(19) Uani 1.00 1 d .
C(25) C 0.5697(3) 0.2072(5) 0.1077(2) 0.072(2) Uani 1.00 1 d .
C(26) C 0.6158(2) 0.3055(4) 0.1107(2) 0.0549(15) Uani 1.00 1 d .
C(27) C 0.5982(2) 0.6654(4) 0.1339(2) 0.0376(11) Uani 1.00 1 d .
C(28) C 0.5928(2) 0.7708(4) 0.1696(2) 0.0549(15) Uani 1.00 1 d .
C(29) C 0.5455(3) 0.8619(5) 0.1522(3) 0.075(2) Uani 1.00 1 d .
C(30) C 0.5040(2) 0.8500(5) 0.0988(3) 0.074(2) Uani 1.00 1 d .
C(31) C 0.5091(2) 0.7468(6) 0.0621(2) 0.0657(18) Uani 1.00 1 d .
C(32) C 0.5550(2) 0.6542(5) 0.0788(2) 0.0517(14) Uani 1.00 1 d .
C(33) C 0.7100(2) 0.5408(4) 0.08411(19) 0.0401(12) Uani 1.00 1 d .
C(34) C 0.7665(2) 0.6370(4) 0.09130(18) 0.0406(12) Uani 1.00 1 d .
C(35) C 0.8740(2) 0.4805(4) 0.13540(19) 0.0364(11) Uani 1.00 1 d .
C(36) C 0.8600(2) 0.3580(4) 0.1489(2) 0.0459(13) Uani 1.00 1 d .
C(37) C 0.8969(2) 0.2623(4) 0.1243(2) 0.0538(15) Uani 1.00 1 d .
C(38) C 0.9486(2) 0.2880(5) 0.0863(2) 0.0606(17) Uani 1.00 1 d .
C(39) C 0.9640(2) 0.4079(6) 0.0730(2) 0.0680(19) Uani 1.00 1 d .
C(40) C 0.9271(2) 0.5043(5) 0.0970(2) 0.0569(16) Uani 1.00 1 d .
C(41) C 0.8781(2) 0.7294(4) 0.17504(19) 0.0363(11) Uani 1.00 1 d .
C(42) C 0.8882(2) 0.8170(4) 0.1299(2) 0.0541(15) Uani 1.00 1 d .
C(43) C 0.9363(3) 0.9098(5) 0.1402(2) 0.0650(18) Uani 1.00 1 d .
C(44) C 0.9755(2) 0.9144(5) 0.1961(2) 0.0604(17) Uani 1.00 1 d .
C(45) C 0.9650(2) 0.8295(5) 0.2417(2) 0.0600(16) Uani 1.00 1 d .
C(46) C 0.9172(2) 0.7381(4) 0.2323(2) 0.0513(14) Uani 1.00 1 d .
C(47) C 0.7404(2) 0.7346(4) 0.25146(19) 0.0374(11) Uani 1.00 1 d .
H(1) H 0.6117 0.6469 0.4728 0.084 Uiso 1.00 1 c R
H(2) H 0.6440 0.5878 0.5342 0.084 Uiso 1.00 1 c R
H(3) H 0.6287 0.5068 0.4748 0.084 Uiso 1.00 1 c R
H(4) H 0.7101 0.8757 0.3839 0.086 Uiso 1.00 1 c R
H(5) H 0.6638 0.8550 0.4395 0.086 Uiso 1.00 1 c R
H(6) H 0.6504 0.7814 0.3773 0.086 Uiso 1.00 1 c R
H(7) H 0.8936 0.7802 0.3985 0.084 Uiso 1.00 1 c R
H(8) H 0.8412 0.8828 0.4124 0.084 Uiso 1.00 1 c R
H(9) H 0.8329 0.8078 0.3501 0.084 Uiso 1.00 1 c R
H(10) H 0.9067 0.4894 0.4904 0.081 Uiso 1.00 1 c R
H(11) H 0.9297 0.6263 0.4873 0.080 Uiso 1.00 1 c R
H(12) H 0.9192 0.5494 0.4259 0.080 Uiso 1.00 1 c R
H(13) H 0.7321 0.4233 0.5462 0.079 Uiso 1.00 1 c R
H(14) H 0.8054 0.4639 0.5691 0.079 Uiso 1.00 1 c R
H(15) H 0.7947 0.3699 0.5142 0.079 Uiso 1.00 1 c R
H(16) H 0.6947 0.1042 0.1934 0.095 Uiso 1.00 1 c R
H(17) H 0.7639 0.0341 0.2004 0.095 Uiso 1.00 1 c R
H(18) H 0.7627 0.1748 0.1862 0.095 Uiso 1.00 1 c R
H(19) H 0.8771 0.1203 0.2517 0.104 Uiso 1.00 1 c R
H(20) H 0.8998 0.0625 0.3164 0.104 Uiso 1.00 1 c R
H(21) H 0.9045 0.2043 0.3068 0.104 Uiso 1.00 1 c R
H(22) H 0.8842 0.1614 0.4238 0.090 Uiso 1.00 1 c R
H(23) H 0.8302 0.1005 0.4643 0.089 Uiso 1.00 1 c R
H(24) H 0.8339 0.2433 0.4589 0.089 Uiso 1.00 1 c R
H(25) H 0.7041 0.1811 0.4736 0.082 Uiso 1.00 1 c R
H(26) H 0.6474 0.1013 0.4395 0.082 Uiso 1.00 1 c R
H(27) H 0.6456 0.2441 0.4328 0.082 Uiso 1.00 1 c R
H(28) H 0.5886 0.1410 0.3313 0.093 Uiso 1.00 1 c R
H(29) H 0.6083 0.0568 0.2762 0.093 Uiso 1.00 1 c R
H(30) H 0.6029 0.1987 0.2666 0.093 Uiso 1.00 1 c R
H(31) H 0.5364 0.4762 0.2074 0.065 Uiso 1.00 1 c R
H(32) H 0.4602 0.3127 0.2010 0.080 Uiso 1.00 1 c R
H(33) H 0.4823 0.1415 0.1393 0.080 Uiso 1.00 1 c R
H(34) H 0.5781 0.1378 0.0819 0.086 Uiso 1.00 1 c R
H(35) H 0.6559 0.3015 0.0878 0.066 Uiso 1.00 1 c R
H(36) H 0.6219 0.7813 0.2067 0.065 Uiso 1.00 1 c R
H(37) H 0.5420 0.9333 0.1778 0.089 Uiso 1.00 1 c R
H(38) H 0.4717 0.9128 0.0871 0.089 Uiso 1.00 1 c R
H(39) H 0.4806 0.7389 0.0245 0.078 Uiso 1.00 1 c R
H(40) H 0.5574 0.5827 0.0531 0.061 Uiso 1.00 1 c R
H(41) H 0.7295 0.4611 0.0792 0.048 Uiso 1.00 1 c R
H(42) H 0.6806 0.5595 0.0482 0.048 Uiso 1.00 1 c R
H(43) H 0.7473 0.7174 0.0936 0.049 Uiso 1.00 1 c R
H(44) H 0.7946 0.6329 0.0565 0.049 Uiso 1.00 1 c R
H(45) H 0.8243 0.3393 0.1757 0.055 Uiso 1.00 1 c R
H(46) H 0.8862 0.1789 0.1339 0.065 Uiso 1.00 1 c R
H(47) H 0.9740 0.2226 0.0691 0.073 Uiso 1.00 1 c R
H(48) H 1.0005 0.4254 0.0470 0.083 Uiso 1.00 1 c R
H(49) H 0.9382 0.5873 0.0871 0.069 Uiso 1.00 1 c R
H(50) H 0.8617 0.8140 0.0909 0.065 Uiso 1.00 1 c R
H(51) H 0.9423 0.9703 0.1086 0.078 Uiso 1.00 1 c R
H(52) H 1.0095 0.9764 0.2028 0.073 Uiso 1.00 1 c R
H(53) H 0.9914 0.8337 0.2807 0.071 Uiso 1.00 1 c R
H(54) H 0.9105 0.6800 0.2648 0.061 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
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)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.683 0.686
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.444 7.990
;
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_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Ir(2) Ir(1) Mo(1) 66.370(8) yes
Ir(2) Ir(1) S(1) 54.30(2) yes
Ir(2) Ir(1) S(2) 54.02(2) yes
Ir(2) Ir(1) C(1) 130.73(11) yes
Ir(2) Ir(1) C(2) 162.87(11) yes
Ir(2) Ir(1) C(3) 158.85(12) yes
Ir(2) Ir(1) C(4) 127.72(12) yes
Ir(2) Ir(1) C(5) 116.62(11) yes
Mo(1) Ir(1) S(1) 53.98(2) yes
Mo(1) Ir(1) S(2) 52.98(2) yes
Mo(1) Ir(1) C(1) 141.84(10) yes
Mo(1) Ir(1) C(2) 114.26(11) yes
Mo(1) Ir(1) C(3) 113.33(11) yes
Mo(1) Ir(1) C(4) 139.78(11) yes
Mo(1) Ir(1) C(5) 176.75(11) yes
S(1) Ir(1) S(2) 90.27(3) yes
S(1) Ir(1) C(1) 104.35(11) yes
S(1) Ir(1) C(2) 111.11(11) yes
S(1) Ir(1) C(3) 144.17(12) yes
S(1) Ir(1) C(4) 166.06(11) yes
S(1) Ir(1) C(5) 128.51(12) yes
S(2) Ir(1) C(1) 164.06(10) yes
S(2) Ir(1) C(2) 141.23(12) yes
S(2) Ir(1) C(3) 107.72(12) yes
S(2) Ir(1) C(4) 101.36(11) yes
S(2) Ir(1) C(5) 127.26(12) yes
C(1) Ir(1) C(2) 38.16(16) yes
C(1) Ir(1) C(3) 63.66(16) yes
C(1) Ir(1) C(4) 63.33(15) yes
C(1) Ir(1) C(5) 37.50(16) yes
C(2) Ir(1) C(3) 38.14(17) yes
C(2) Ir(1) C(4) 63.90(16) yes
C(2) Ir(1) C(5) 63.33(16) yes
C(3) Ir(1) C(4) 38.43(16) yes
C(3) Ir(1) C(5) 63.42(16) yes
C(4) Ir(1) C(5) 37.64(16) yes
Ir(1) Ir(2) Mo(1) 58.803(6) yes
Ir(1) Ir(2) S(1) 53.96(2) yes
Ir(1) Ir(2) S(2) 53.68(2) yes
Ir(1) Ir(2) C(11) 178.13(14) yes
Ir(1) Ir(2) C(12) 141.10(12) yes
Ir(1) Ir(2) C(13) 116.15(11) yes
Ir(1) Ir(2) C(14) 117.34(11) yes
Ir(1) Ir(2) C(15) 143.77(12) yes
Mo(1) Ir(2) S(1) 50.65(2) yes
Mo(1) Ir(2) S(2) 49.64(2) yes
Mo(1) Ir(2) C(11) 121.04(11) yes
Mo(1) Ir(2) C(12) 133.83(13) yes
Mo(1) Ir(2) C(13) 162.01(12) yes
Mo(1) Ir(2) C(14) 159.40(12) yes
Mo(1) Ir(2) C(15) 131.84(11) yes
S(1) Ir(2) S(2) 89.78(3) yes
S(1) Ir(2) C(11) 127.61(14) yes
S(1) Ir(2) C(12) 164.65(13) yes
S(1) Ir(2) C(13) 143.13(12) yes
S(1) Ir(2) C(14) 109.58(12) yes
S(1) Ir(2) C(15) 102.77(12) yes
S(2) Ir(2) C(11) 124.62(14) yes
S(2) Ir(2) C(12) 103.01(13) yes
S(2) Ir(2) C(13) 112.68(12) yes
S(2) Ir(2) C(14) 147.42(12) yes
S(2) Ir(2) C(15) 162.55(12) yes
C(11) Ir(2) C(12) 37.42(18) yes
C(11) Ir(2) C(13) 63.36(16) yes
C(11) Ir(2) C(14) 63.54(16) yes
C(11) Ir(2) C(15) 37.93(18) yes
C(12) Ir(2) C(13) 37.89(17) yes
C(12) Ir(2) C(14) 63.38(18) yes
C(12) Ir(2) C(15) 62.98(17) yes
C(13) Ir(2) C(14) 38.19(17) yes
C(13) Ir(2) C(15) 63.51(16) yes
C(14) Ir(2) C(15) 37.95(16) yes
Ir(1) Mo(1) Ir(2) 54.828(6) yes
Ir(1) Mo(1) S(1) 51.61(2) yes
Ir(1) Mo(1) S(2) 51.50(2) yes
Ir(1) Mo(1) P(1) 145.48(2) yes
Ir(1) Mo(1) P(2) 134.76(2) yes
Ir(1) Mo(1) C(47) 90.92(12) yes
Ir(2) Mo(1) S(1) 48.81(2) yes
Ir(2) Mo(1) S(2) 48.60(2) yes
Ir(2) Mo(1) P(1) 112.19(2) yes
Ir(2) Mo(1) P(2) 122.21(2) yes
Ir(2) Mo(1) C(47) 145.72(12) yes
S(1) Mo(1) S(2) 87.38(3) yes
S(1) Mo(1) P(1) 94.85(3) yes
S(1) Mo(1) P(2) 166.93(3) yes
S(1) Mo(1) C(47) 111.15(13) yes
S(2) Mo(1) P(1) 148.32(3) yes
S(2) Mo(1) P(2) 91.06(3) yes
S(2) Mo(1) C(47) 113.40(12) yes
P(1) Mo(1) P(2) 79.76(3) yes
P(1) Mo(1) C(47) 95.26(12) yes
P(2) Mo(1) C(47) 81.36(13) yes
Ir(1) S(1) Ir(2) 71.74(2) yes
Ir(1) S(1) Mo(1) 74.42(3) yes
Ir(2) S(1) Mo(1) 80.54(3) yes
Ir(1) S(2) Ir(2) 72.30(2) yes
Ir(1) S(2) Mo(1) 75.52(3) yes
Ir(2) S(2) Mo(1) 81.76(3) yes
Mo(1) P(1) C(21) 119.69(13) yes
Mo(1) P(1) C(27) 122.74(14) yes
Mo(1) P(1) C(33) 108.59(13) yes
C(21) P(1) C(27) 98.57(19) yes
C(21) P(1) C(33) 104.17(19) yes
C(27) P(1) C(33) 100.14(19) yes
Mo(1) P(2) C(34) 109.68(13) yes
Mo(1) P(2) C(35) 121.83(14) yes
Mo(1) P(2) C(41) 118.72(13) yes
C(34) P(2) C(35) 99.37(18) yes
C(34) P(2) C(41) 104.46(19) yes
C(35) P(2) C(41) 99.98(19) yes
Ir(1) C(1) C(2) 70.0(2) yes
Ir(1) C(1) C(5) 71.9(2) yes
Ir(1) C(1) C(6) 127.2(3) yes
C(2) C(1) C(5) 108.0(3) yes
C(2) C(1) C(6) 126.7(4) yes
C(5) C(1) C(6) 125.1(4) yes
Ir(1) C(2) C(1) 71.8(2) yes
Ir(1) C(2) C(3) 70.6(2) yes
Ir(1) C(2) C(7) 126.7(3) yes
C(1) C(2) C(3) 107.9(3) yes
C(1) C(2) C(7) 125.6(4) yes
C(3) C(2) C(7) 126.4(4) yes
Ir(1) C(3) C(2) 71.3(2) yes
Ir(1) C(3) C(4) 71.2(2) yes
Ir(1) C(3) C(8) 126.2(3) yes
C(2) C(3) C(4) 107.9(3) yes
C(2) C(3) C(8) 126.3(4) yes
C(4) C(3) C(8) 125.7(4) yes
Ir(1) C(4) C(3) 70.4(2) yes
Ir(1) C(4) C(5) 72.7(2) yes
Ir(1) C(4) C(9) 123.6(3) yes
C(3) C(4) C(5) 108.1(3) yes
C(3) C(4) C(9) 125.3(4) yes
C(5) C(4) C(9) 126.6(4) yes
Ir(1) C(5) C(1) 70.6(2) yes
Ir(1) C(5) C(4) 69.6(2) yes
Ir(1) C(5) C(10) 131.0(3) yes
C(1) C(5) C(4) 108.1(3) yes
C(1) C(5) C(10) 125.1(4) yes
C(4) C(5) C(10) 126.4(4) yes
Ir(2) C(11) C(12) 70.6(2) yes
Ir(2) C(11) C(15) 70.1(2) yes
Ir(2) C(11) C(16) 128.1(3) yes
C(12) C(11) C(15) 107.2(4) yes
C(12) C(11) C(16) 126.7(5) yes
C(15) C(11) C(16) 125.9(4) yes
Ir(2) C(12) C(11) 72.0(2) yes
Ir(2) C(12) C(13) 70.3(2) yes
Ir(2) C(12) C(17) 127.0(3) yes
C(11) C(12) C(13) 108.9(4) yes
C(11) C(12) C(17) 125.3(4) yes
C(13) C(12) C(17) 125.7(4) yes
Ir(2) C(13) C(12) 71.8(2) yes
Ir(2) C(13) C(14) 70.7(2) yes
Ir(2) C(13) C(18) 127.3(3) yes
C(12) C(13) C(14) 107.7(3) yes
C(12) C(13) C(18) 125.0(4) yes
C(14) C(13) C(18) 127.1(4) yes
Ir(2) C(14) C(13) 71.1(2) yes
Ir(2) C(14) C(15) 71.8(2) yes
Ir(2) C(14) C(19) 125.6(3) yes
C(13) C(14) C(15) 108.0(4) yes
C(13) C(14) C(19) 126.3(4) yes
C(15) C(14) C(19) 125.6(4) yes
Ir(2) C(15) C(11) 72.0(2) yes
Ir(2) C(15) C(14) 70.3(2) yes
Ir(2) C(15) C(20) 127.3(3) yes
C(11) C(15) C(14) 108.3(4) yes
C(11) C(15) C(20) 125.9(4) yes
C(14) C(15) C(20) 125.7(4) yes
P(1) C(21) C(22) 117.9(3) yes
P(1) C(21) C(26) 125.1(3) yes
C(22) C(21) C(26) 117.0(4) yes
C(21) C(22) C(23) 121.9(4) yes
C(22) C(23) C(24) 119.8(5) yes
C(23) C(24) C(25) 119.9(5) yes
C(24) C(25) C(26) 120.7(5) yes
C(21) C(26) C(25) 120.7(5) yes
P(1) C(27) C(28) 121.6(3) yes
P(1) C(27) C(32) 120.4(3) yes
C(28) C(27) C(32) 117.9(4) yes
C(27) C(28) C(29) 120.9(4) yes
C(28) C(29) C(30) 120.7(5) yes
C(29) C(30) C(31) 119.4(5) yes
C(30) C(31) C(32) 121.1(5) yes
C(27) C(32) C(31) 120.0(4) yes
P(1) C(33) C(34) 108.5(2) yes
P(2) C(34) C(33) 106.9(2) yes
P(2) C(35) C(36) 118.2(3) yes
P(2) C(35) C(40) 124.0(3) yes
C(36) C(35) C(40) 117.7(4) yes
C(35) C(36) C(37) 121.5(4) yes
C(36) C(37) C(38) 119.7(4) yes
C(37) C(38) C(39) 119.9(5) yes
C(38) C(39) C(40) 120.8(5) yes
C(35) C(40) C(39) 120.3(5) yes
P(2) C(41) C(42) 124.3(3) yes
P(2) C(41) C(46) 117.9(3) yes
C(42) C(41) C(46) 117.8(4) yes
C(41) C(42) C(43) 121.0(4) yes
C(42) C(43) C(44) 120.1(5) yes
C(43) C(44) C(45) 119.4(5) yes
C(44) C(45) C(46) 121.0(5) yes
C(41) C(46) C(45) 120.6(4) yes
Mo(1) C(47) O(1) 174.7(3) yes
C(1) C(6) H(1) 109.5 no
C(1) C(6) H(2) 109.5 no
C(1) C(6) H(3) 109.5 no
H(1) C(6) H(2) 109.5 no
H(1) C(6) H(3) 109.5 no
H(2) C(6) H(3) 109.5 no
C(2) C(7) H(4) 109.5 no
C(2) C(7) H(5) 109.5 no
C(2) C(7) H(6) 109.5 no
H(4) C(7) H(5) 109.5 no
H(4) C(7) H(6) 109.5 no
H(5) C(7) H(6) 109.5 no
C(3) C(8) H(7) 109.5 no
C(3) C(8) H(8) 109.5 no
C(3) C(8) H(9) 109.5 no
H(7) C(8) H(8) 109.5 no
H(7) C(8) H(9) 109.5 no
H(8) C(8) H(9) 109.5 no
C(4) C(9) H(10) 109.5 no
C(4) C(9) H(11) 109.5 no
C(4) C(9) H(12) 109.5 no
H(10) C(9) H(11) 109.5 no
H(10) C(9) H(12) 109.5 no
H(11) C(9) H(12) 109.5 no
C(5) C(10) H(13) 109.5 no
C(5) C(10) H(14) 109.5 no
C(5) C(10) H(15) 109.5 no
H(13) C(10) H(14) 109.5 no
H(13) C(10) H(15) 109.5 no
H(14) C(10) H(15) 109.5 no
C(11) C(16) H(16) 109.5 no
C(11) C(16) H(17) 109.5 no
C(11) C(16) H(18) 109.5 no
H(16) C(16) H(17) 109.5 no
H(16) C(16) H(18) 109.5 no
H(17) C(16) H(18) 109.5 no
C(12) C(17) H(19) 109.5 no
C(12) C(17) H(20) 109.5 no
C(12) C(17) H(21) 109.5 no
H(19) C(17) H(20) 109.5 no
H(19) C(17) H(21) 109.5 no
H(20) C(17) H(21) 109.5 no
C(13) C(18) H(22) 109.5 no
C(13) C(18) H(23) 109.5 no
C(13) C(18) H(24) 109.5 no
H(22) C(18) H(23) 109.5 no
H(22) C(18) H(24) 109.5 no
H(23) C(18) H(24) 109.5 no
C(14) C(19) H(25) 109.5 no
C(14) C(19) H(26) 109.5 no
C(14) C(19) H(27) 109.5 no
H(25) C(19) H(26) 109.5 no
H(25) C(19) H(27) 109.5 no
H(26) C(19) H(27) 109.5 no
C(15) C(20) H(28) 109.5 no
C(15) C(20) H(29) 109.5 no
C(15) C(20) H(30) 109.5 no
H(28) C(20) H(29) 109.5 no
H(28) C(20) H(30) 109.5 no
H(29) C(20) H(30) 109.5 no
C(21) C(22) H(31) 119.0 no
C(23) C(22) H(31) 119.1 no
C(22) C(23) H(32) 120.1 no
C(24) C(23) H(32) 120.1 no
C(23) C(24) H(33) 120.1 no
C(25) C(24) H(33) 120.1 no
C(24) C(25) H(34) 119.6 no
C(26) C(25) H(34) 119.6 no
C(21) C(26) H(35) 119.6 no
C(25) C(26) H(35) 119.6 no
C(27) C(28) H(36) 119.6 no
C(29) C(28) H(36) 119.6 no
C(28) C(29) H(37) 119.6 no
C(30) C(29) H(37) 119.6 no
C(29) C(30) H(38) 120.3 no
C(31) C(30) H(38) 120.3 no
C(30) C(31) H(39) 119.5 no
C(32) C(31) H(39) 119.5 no
C(27) C(32) H(40) 120.0 no
C(31) C(32) H(40) 120.0 no
P(1) C(33) H(41) 109.7 no
P(1) C(33) H(42) 109.7 no
C(34) C(33) H(41) 109.7 no
C(34) C(33) H(42) 109.7 no
H(41) C(33) H(42) 109.5 no
P(2) C(34) H(43) 110.1 no
P(2) C(34) H(44) 110.1 no
C(33) C(34) H(43) 110.1 no
C(33) C(34) H(44) 110.1 no
H(43) C(34) H(44) 109.5 no
C(35) C(36) H(45) 119.3 no
C(37) C(36) H(45) 119.3 no
C(36) C(37) H(46) 120.1 no
C(38) C(37) H(46) 120.1 no
C(37) C(38) H(47) 120.0 no
C(39) C(38) H(47) 120.0 no
C(38) C(39) H(48) 119.6 no
C(40) C(39) H(48) 119.6 no
C(35) C(40) H(49) 119.8 no
C(39) C(40) H(49) 119.8 no
C(41) C(42) H(50) 119.5 no
C(43) C(42) H(50) 119.5 no
C(42) C(43) H(51) 119.9 no
C(44) C(43) H(51) 119.9 no
C(43) C(44) H(52) 120.3 no
C(45) C(44) H(52) 120.3 no
C(44) C(45) H(53) 119.5 no
C(46) C(45) H(53) 119.5 no
C(41) C(46) H(54) 119.7 no
C(45) C(46) H(54) 119.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir(1) Ir(2) 2.72228(19) yes
Ir(1) Mo(1) 2.8487(3) yes
Ir(1) S(1) 2.3180(9) yes
Ir(1) S(2) 2.3025(9) yes
Ir(1) C(1) 2.215(4) yes
Ir(1) C(2) 2.191(4) yes
Ir(1) C(3) 2.183(4) yes
Ir(1) C(4) 2.193(4) yes
Ir(1) C(5) 2.233(4) yes
Ir(2) Mo(1) 3.0511(3) yes
Ir(2) S(1) 2.3279(9) yes
Ir(2) S(2) 2.3124(9) yes
Ir(2) C(11) 2.223(4) yes
Ir(2) C(12) 2.204(4) yes
Ir(2) C(13) 2.184(4) yes
Ir(2) C(14) 2.178(4) yes
Ir(2) C(15) 2.198(4) yes
Mo(1) S(1) 2.3919(10) yes
Mo(1) S(2) 2.3492(9) yes
Mo(1) P(1) 2.4450(10) yes
Mo(1) P(2) 2.4185(11) yes
Mo(1) C(47) 1.897(4) yes
P(1) C(21) 1.838(4) yes
P(1) C(27) 1.841(4) yes
P(1) C(33) 1.853(4) yes
P(2) C(34) 1.845(3) yes
P(2) C(35) 1.849(4) yes
P(2) C(41) 1.834(4) yes
O(1) C(47) 1.178(5) yes
C(1) C(2) 1.441(6) yes
C(1) C(5) 1.430(6) yes
C(1) C(6) 1.485(6) yes
C(2) C(3) 1.429(6) yes
C(2) C(7) 1.495(7) yes
C(3) C(4) 1.440(6) yes
C(3) C(8) 1.499(7) yes
C(4) C(5) 1.428(6) yes
C(4) C(9) 1.506(6) yes
C(5) C(10) 1.494(6) yes
C(11) C(12) 1.420(7) yes
C(11) C(15) 1.437(7) yes
C(11) C(16) 1.499(6) yes
C(12) C(13) 1.424(6) yes
C(12) C(17) 1.509(8) yes
C(13) C(14) 1.427(6) yes
C(13) C(18) 1.504(7) yes
C(14) C(15) 1.423(6) yes
C(14) C(19) 1.497(7) yes
C(15) C(20) 1.498(7) yes
C(21) C(22) 1.397(6) yes
C(21) C(26) 1.386(6) yes
C(22) C(23) 1.375(7) yes
C(23) C(24) 1.373(8) yes
C(24) C(25) 1.356(9) yes
C(25) C(26) 1.394(8) yes
C(27) C(28) 1.378(6) yes
C(27) C(32) 1.406(6) yes
C(28) C(29) 1.387(7) yes
C(29) C(30) 1.359(8) yes
C(30) C(31) 1.370(9) yes
C(31) C(32) 1.377(7) yes
C(33) C(34) 1.520(6) yes
C(35) C(36) 1.387(6) yes
C(35) C(40) 1.386(6) yes
C(36) C(37) 1.384(7) yes
C(37) C(38) 1.364(7) yes
C(38) C(39) 1.365(8) yes
C(39) C(40) 1.385(8) yes
C(41) C(42) 1.372(6) yes
C(41) C(46) 1.399(6) yes
C(42) C(43) 1.385(7) yes
C(43) C(44) 1.373(7) yes
C(44) C(45) 1.360(8) yes
C(45) C(46) 1.368(7) yes
C(6) H(1) 0.950 no
C(6) H(2) 0.950 no
C(6) H(3) 0.950 no
C(7) H(4) 0.950 no
C(7) H(5) 0.950 no
C(7) H(6) 0.950 no
C(8) H(7) 0.950 no
C(8) H(8) 0.950 no
C(8) H(9) 0.950 no
C(9) H(10) 0.950 no
C(9) H(11) 0.950 no
C(9) H(12) 0.950 no
C(10) H(13) 0.950 no
C(10) H(14) 0.950 no
C(10) H(15) 0.950 no
C(16) H(16) 0.950 no
C(16) H(17) 0.950 no
C(16) H(18) 0.950 no
C(17) H(19) 0.950 no
C(17) H(20) 0.950 no
C(17) H(21) 0.950 no
C(18) H(22) 0.950 no
C(18) H(23) 0.950 no
C(18) H(24) 0.950 no
C(19) H(25) 0.950 no
C(19) H(26) 0.950 no
C(19) H(27) 0.950 no
C(20) H(28) 0.950 no
C(20) H(29) 0.950 no
C(20) H(30) 0.950 no
C(22) H(31) 0.950 no
C(23) H(32) 0.950 no
C(24) H(33) 0.950 no
C(25) H(34) 0.950 no
C(26) H(35) 0.950 no
C(28) H(36) 0.950 no
C(29) H(37) 0.950 no
C(30) H(38) 0.950 no
C(31) H(39) 0.950 no
C(32) H(40) 0.950 no
C(33) H(41) 0.950 no
C(33) H(42) 0.950 no
C(34) H(43) 0.950 no
C(34) H(44) 0.950 no
C(36) H(45) 0.950 no
C(37) H(46) 0.950 no
C(38) H(47) 0.950 no
C(39) H(48) 0.950 no
C(40) H(49) 0.950 no
C(42) H(50) 0.950 no
C(43) H(51) 0.950 no
C(44) H(52) 0.950 no
C(45) H(53) 0.950 no
C(46) H(54) 0.950 no
