#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/23/4072308.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_4072308
loop_
_publ_author_name
'Miyake, Yoshihiro'
'Endo, Satoshi'
'Yuki, Masahiro'
'Tanabe, Yoshiaki'
'Nishibayashi, Yoshiaki'
_publ_section_title
;
 Synthesis and Reactivity of Hybrid Phosphido- and Thiolato-Bridged
 Diruthenium Complexes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6039
_journal_paper_doi               10.1021/om800749e
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C32 H49 Cl2 O P Ru2 S '
_chemical_formula_sum            'C32 H49 Cl2 O P Ru2 S'
_chemical_formula_weight         785.82
_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                78.4177(17)
_cell_angle_beta                 81.6515(15)
_cell_angle_gamma                89.9665(16)
_cell_formula_units_Z            2
_cell_length_a                   10.5851(4)
_cell_length_b                   12.3136(7)
_cell_length_c                   13.1597(7)
_cell_measurement_reflns_used    14474
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1661.79(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16605
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7511
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[2.7450σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                6675
_reflns_number_total             7511
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om800749e_si_001.cif
_cod_data_source_block           '_anti-6cTHF'
_cod_original_cell_volume        1661.78(14)
_cod_original_formula_sum        'C32 H49 Cl2 O P Ru2 S '
_cod_database_code               4072308
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru(1) Ru 0.522910(10) 0.769450(10) 0.319900(10) 0.01488(3) Uani 1.00 1 d .
Ru(2) Ru 0.270500(10) 0.810250(10) 0.269150(10) 0.01529(3) Uani 1.00 1 d .
Cl(1) Cl 0.43336(4) 0.75597(4) 0.50553(4) 0.02293(11) Uani 1.00 1 d .
Cl(2) Cl 0.35977(4) 0.82882(4) 0.08410(4) 0.02439(11) Uani 1.00 1 d .
S(1) S 0.35752(4) 0.64006(4) 0.32925(4) 0.01783(11) Uani 1.00 1 d .
P(1) P 0.42507(4) 0.93524(4) 0.27996(4) 0.01778(11) Uani 1.00 1 d .
O(1) O 0.9338(6) 0.3261(5) 0.0542(3) 0.267(3) Uani 1.00 1 d .
C(1) C 0.71461(16) 0.85671(16) 0.28076(16) 0.0246(5) Uani 1.00 1 d .
C(2) C 0.68703(16) 0.81477(16) 0.19095(15) 0.0230(4) Uani 1.00 1 d .
C(3) C 0.67405(16) 0.69766(16) 0.22127(15) 0.0206(4) Uani 1.00 1 d .
C(4) C 0.69168(16) 0.66554(16) 0.32972(15) 0.0214(4) Uani 1.00 1 d .
C(5) C 0.71808(16) 0.76474(17) 0.36458(15) 0.0241(5) Uani 1.00 1 d .
C(6) C 0.7546(2) 0.9729(2) 0.2839(2) 0.0413(7) Uani 1.00 1 d .
C(7) C 0.6965(2) 0.8766(2) 0.07998(18) 0.0350(6) Uani 1.00 1 d .
C(8) C 0.6662(2) 0.6233(2) 0.1455(2) 0.0330(6) Uani 1.00 1 d .
C(9) C 0.6967(2) 0.5500(2) 0.3914(2) 0.0356(6) Uani 1.00 1 d .
C(10) C 0.7516(2) 0.7709(2) 0.4700(2) 0.0399(7) Uani 1.00 1 d .
C(11) C 0.11445(16) 0.92911(16) 0.28750(16) 0.0234(4) Uani 1.00 1 d .
C(12) C 0.08167(16) 0.85938(17) 0.22081(16) 0.0248(5) Uani 1.00 1 d .
C(13) C 0.07333(16) 0.74692(17) 0.27698(16) 0.0257(5) Uani 1.00 1 d .
C(14) C 0.09719(16) 0.74810(16) 0.38219(16) 0.0245(5) Uani 1.00 1 d .
C(15) C 0.12301(16) 0.85968(17) 0.38906(15) 0.0236(5) Uani 1.00 1 d .
C(16) C 0.1186(2) 1.05367(19) 0.2601(2) 0.0374(6) Uani 1.00 1 d .
C(17) C 0.0558(2) 0.8982(2) 0.11087(18) 0.0409(6) Uani 1.00 1 d .
C(18) C 0.0340(2) 0.6488(2) 0.2370(2) 0.0399(7) Uani 1.00 1 d .
C(19) C 0.0864(2) 0.6521(2) 0.4723(2) 0.0388(6) Uani 1.00 1 d .
C(20) C 0.1308(2) 0.8965(2) 0.48934(19) 0.0360(6) Uani 1.00 1 d .
C(21) C 0.4115(2) 1.02010(18) 0.37956(18) 0.0249(5) Uani 1.00 1 d .
C(22) C 0.4755(2) 1.04301(17) 0.16442(17) 0.0260(5) Uani 1.00 1 d .
C(23) C 0.38115(17) 0.53903(15) 0.24814(15) 0.0216(4) Uani 1.00 1 d .
C(24) C 0.3476(2) 0.55293(18) 0.14858(17) 0.0296(5) Uani 1.00 1 d .
C(25) C 0.3626(2) 0.4663(2) 0.0955(2) 0.0419(7) Uani 1.00 1 d .
C(26) C 0.4101(2) 0.3669(2) 0.1397(2) 0.0426(7) Uani 1.00 1 d .
C(27) C 0.4416(2) 0.35199(19) 0.23916(19) 0.0365(6) Uani 1.00 1 d .
C(28) C 0.42606(19) 0.43746(17) 0.29433(18) 0.0273(5) Uani 1.00 1 d .
C(29) C 0.8176(5) 0.2980(4) 0.1085(3) 0.135(2) Uani 1.00 1 d .
C(30) C 0.8239(3) 0.2936(3) 0.2167(3) 0.0899(14) Uani 1.00 1 d .
C(31) C 0.9457(4) 0.3520(3) 0.2167(3) 0.1109(18) Uani 1.00 1 d .
C(32) C 1.0150(4) 0.3573(4) 0.1119(5) 0.143(2) Uani 1.00 1 d .
H(1) H 0.719(2) 0.991(2) 0.354(2) 0.078(10) Uiso 1.00 1 c .
H(2) H 0.843(2) 0.981(2) 0.281(2) 0.069(8) Uiso 1.00 1 c .
H(3) H 0.745(2) 1.020(2) 0.223(2) 0.046(7) Uiso 1.00 1 c .
H(4) H 0.709(2) 0.954(2) 0.079(2) 0.058(8) Uiso 1.00 1 c .
H(5) H 0.773(2) 0.849(2) 0.0379(19) 0.051(7) Uiso 1.00 1 c .
H(6) H 0.628(2) 0.8571(18) 0.0496(17) 0.033(6) Uiso 1.00 1 c .
H(7) H 0.605(2) 0.6387(19) 0.1064(18) 0.037(6) Uiso 1.00 1 c .
H(8) H 0.749(2) 0.6210(19) 0.1013(18) 0.042(6) Uiso 1.00 1 c .
H(9) H 0.640(2) 0.550(2) 0.1831(18) 0.039(6) Uiso 1.00 1 c .
H(10) H 0.657(2) 0.496(2) 0.363(2) 0.082(10) Uiso 1.00 1 c .
H(11) H 0.784(3) 0.534(2) 0.399(2) 0.085(10) Uiso 1.00 1 c .
H(12) H 0.662(2) 0.540(2) 0.464(2) 0.070(9) Uiso 1.00 1 c .
H(13) H 0.742(3) 0.700(3) 0.512(3) 0.123(16) Uiso 1.00 1 c .
H(14) H 0.840(2) 0.792(2) 0.4600(18) 0.048(7) Uiso 1.00 1 c .
H(15) H 0.698(3) 0.812(2) 0.510(2) 0.087(10) Uiso 1.00 1 c .
H(16) H 0.170(2) 1.085(2) 0.306(2) 0.052(7) Uiso 1.00 1 c .
H(17) H 0.027(2) 1.079(2) 0.270(2) 0.062(8) Uiso 1.00 1 c .
H(18) H 0.161(2) 1.078(2) 0.197(2) 0.062(9) Uiso 1.00 1 c .
H(19) H 0.109(2) 0.968(2) 0.070(2) 0.088(10) Uiso 1.00 1 c .
H(20) H -0.0316 0.9159 0.1117 0.050 Uiso 1.00 1 c R
H(21) H 0.0750 0.8412 0.0725 0.050 Uiso 1.00 1 c R
H(22) H 0.059(2) 0.656(2) 0.171(2) 0.059(9) Uiso 1.00 1 c .
H(23) H -0.060(2) 0.644(2) 0.244(2) 0.076(9) Uiso 1.00 1 c .
H(24) H 0.065(2) 0.584(2) 0.275(2) 0.053(7) Uiso 1.00 1 c .
H(25) H 0.101(2) 0.583(2) 0.447(2) 0.069(9) Uiso 1.00 1 c .
H(26) H 0.004(2) 0.647(2) 0.511(2) 0.072(9) Uiso 1.00 1 c .
H(27) H 0.155(2) 0.656(2) 0.512(2) 0.074(9) Uiso 1.00 1 c .
H(28) H 0.190(2) 0.857(2) 0.524(2) 0.060(8) Uiso 1.00 1 c .
H(29) H 0.053(2) 0.884(2) 0.529(2) 0.052(7) Uiso 1.00 1 c .
H(30) H 0.153(2) 0.982(2) 0.473(2) 0.055(7) Uiso 1.00 1 c .
H(31) H 0.490(2) 1.051(2) 0.3760(18) 0.046(7) Uiso 1.00 1 c .
H(32) H 0.3848(19) 0.9788(18) 0.4441(19) 0.031(6) Uiso 1.00 1 c .
H(33) H 0.3554(19) 1.0801(18) 0.3623(16) 0.031(5) Uiso 1.00 1 c .
H(34) H 0.547(2) 1.082(2) 0.1708(19) 0.048(7) Uiso 1.00 1 c .
H(35) H 0.493(2) 1.013(2) 0.0988(19) 0.043(6) Uiso 1.00 1 c .
H(36) H 0.407(2) 1.096(2) 0.1586(18) 0.044(6) Uiso 1.00 1 c .
H(37) H 0.3135(18) 0.6229(19) 0.1193(17) 0.032(5) Uiso 1.00 1 c .
H(38) H 0.348(2) 0.481(2) 0.027(2) 0.049(7) Uiso 1.00 1 c .
H(39) H 0.418(2) 0.309(2) 0.1007(18) 0.044(6) Uiso 1.00 1 c .
H(40) H 0.471(2) 0.285(2) 0.2686(18) 0.040(6) Uiso 1.00 1 c .
H(41) H 0.4491(18) 0.4263(17) 0.3629(17) 0.027(5) Uiso 1.00 1 c .
H(42) H 0.7582 0.3517 0.0850 0.162 Uiso 1.00 1 c R
H(43) H 0.7915 0.2274 0.0988 0.162 Uiso 1.00 1 c R
H(44) H 0.7539 0.3302 0.2476 0.108 Uiso 1.00 1 c R
H(45) H 0.8241 0.2190 0.2537 0.108 Uiso 1.00 1 c R
H(46) H 0.9308 0.4244 0.2298 0.139 Uiso 1.00 1 c R
H(47) H 0.9917 0.3118 0.2682 0.139 Uiso 1.00 1 c R
H(48) H 1.0848 0.3088 0.1147 0.163 Uiso 1.00 1 c R
H(49) H 1.0460 0.4310 0.0823 0.163 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)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;
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
Ru(2) Ru(1) Cl(1) 88.127(11) yes
Ru(2) Ru(1) S(1) 51.860(11) yes
Ru(2) Ru(1) P(1) 51.142(12) yes
Ru(2) Ru(1) C(1) 137.48(4) yes
Ru(2) Ru(1) C(2) 117.82(4) yes
Ru(2) Ru(1) C(3) 123.69(5) yes
Ru(2) Ru(1) C(4) 151.38(5) yes
Ru(2) Ru(1) C(5) 170.92(5) yes
Cl(1) Ru(1) S(1) 81.998(17) yes
Cl(1) Ru(1) P(1) 89.170(17) yes
Cl(1) Ru(1) C(1) 111.57(5) yes
Cl(1) Ru(1) C(2) 149.00(5) yes
Cl(1) Ru(1) C(3) 140.30(4) yes
Cl(1) Ru(1) C(4) 102.59(5) yes
Cl(1) Ru(1) C(5) 89.05(4) yes
S(1) Ru(1) P(1) 102.628(16) yes
S(1) Ru(1) C(1) 161.53(5) yes
S(1) Ru(1) C(2) 126.73(5) yes
S(1) Ru(1) C(3) 98.91(5) yes
S(1) Ru(1) C(4) 102.87(5) yes
S(1) Ru(1) C(5) 136.11(5) yes
P(1) Ru(1) C(1) 90.42(4) yes
P(1) Ru(1) C(2) 94.47(4) yes
P(1) Ru(1) C(3) 128.41(4) yes
P(1) Ru(1) C(4) 153.15(4) yes
P(1) Ru(1) C(5) 120.20(5) yes
C(1) Ru(1) C(2) 37.78(7) yes
C(1) Ru(1) C(3) 62.63(7) yes
C(1) Ru(1) C(4) 62.86(6) yes
C(1) Ru(1) C(5) 37.03(6) yes
C(2) Ru(1) C(3) 37.25(6) yes
C(2) Ru(1) C(4) 63.21(6) yes
C(2) Ru(1) C(5) 62.61(6) yes
C(3) Ru(1) C(4) 38.16(7) yes
C(3) Ru(1) C(5) 62.78(7) yes
C(4) Ru(1) C(5) 37.67(7) yes
Ru(1) Ru(2) Cl(2) 88.311(11) yes
Ru(1) Ru(2) S(1) 52.340(11) yes
Ru(1) Ru(2) P(1) 51.256(11) yes
Ru(1) Ru(2) C(11) 139.89(5) yes
Ru(1) Ru(2) C(12) 174.08(4) yes
Ru(1) Ru(2) C(13) 148.38(5) yes
Ru(1) Ru(2) C(14) 122.10(5) yes
Ru(1) Ru(2) C(15) 118.40(5) yes
Cl(2) Ru(2) S(1) 96.987(17) yes
Cl(2) Ru(2) P(1) 87.461(17) yes
Cl(2) Ru(2) C(11) 110.44(5) yes
Cl(2) Ru(2) C(12) 89.02(5) yes
Cl(2) Ru(2) C(13) 103.52(5) yes
Cl(2) Ru(2) C(14) 141.36(5) yes
Cl(2) Ru(2) C(15) 148.24(4) yes
S(1) Ru(2) P(1) 103.218(17) yes
S(1) Ru(2) C(11) 148.68(4) yes
S(1) Ru(2) C(12) 133.31(5) yes
S(1) Ru(2) C(13) 96.68(5) yes
S(1) Ru(2) C(14) 86.30(4) yes
S(1) Ru(2) C(15) 112.68(4) yes
P(1) Ru(2) C(11) 93.11(5) yes
P(1) Ru(2) C(12) 123.33(5) yes
P(1) Ru(2) C(13) 155.96(5) yes
P(1) Ru(2) C(14) 129.40(5) yes
P(1) Ru(2) C(15) 96.16(5) yes
C(11) Ru(2) C(12) 37.19(8) yes
C(11) Ru(2) C(13) 63.10(7) yes
C(11) Ru(2) C(14) 62.90(6) yes
C(11) Ru(2) C(15) 37.99(6) yes
C(12) Ru(2) C(13) 37.54(6) yes
C(12) Ru(2) C(14) 62.64(6) yes
C(12) Ru(2) C(15) 62.66(7) yes
C(13) Ru(2) C(14) 38.13(7) yes
C(13) Ru(2) C(15) 63.33(7) yes
C(14) Ru(2) C(15) 37.36(7) yes
Ru(1) S(1) Ru(2) 75.800(14) yes
Ru(1) S(1) C(23) 118.51(5) yes
Ru(2) S(1) C(23) 120.77(6) yes
Ru(1) P(1) Ru(2) 77.603(15) yes
Ru(1) P(1) C(21) 116.04(7) yes
Ru(1) P(1) C(22) 124.82(7) yes
Ru(2) P(1) C(21) 123.55(6) yes
Ru(2) P(1) C(22) 117.48(7) yes
C(21) P(1) C(22) 99.00(10) yes
C(29) O(1) C(32) 113.0(4) yes
Ru(1) C(1) C(2) 70.77(9) yes
Ru(1) C(1) C(5) 70.99(9) yes
Ru(1) C(1) C(6) 131.27(14) yes
C(2) C(1) C(5) 107.82(17) yes
C(2) C(1) C(6) 127.70(19) yes
C(5) C(1) C(6) 123.8(2) yes
Ru(1) C(2) C(1) 71.45(9) yes
Ru(1) C(2) C(3) 70.58(9) yes
Ru(1) C(2) C(7) 132.73(13) yes
C(1) C(2) C(3) 107.62(16) yes
C(1) C(2) C(7) 127.59(18) yes
C(3) C(2) C(7) 123.7(2) yes
Ru(1) C(3) C(2) 72.17(10) yes
Ru(1) C(3) C(4) 70.59(10) yes
Ru(1) C(3) C(8) 131.12(13) yes
C(2) C(3) C(4) 108.58(18) yes
C(2) C(3) C(8) 123.36(17) yes
C(4) C(3) C(8) 127.27(17) yes
Ru(1) C(4) C(3) 71.25(10) yes
Ru(1) C(4) C(5) 72.13(10) yes
Ru(1) C(4) C(9) 127.10(13) yes
C(3) C(4) C(5) 107.15(15) yes
C(3) C(4) C(9) 126.8(2) yes
C(5) C(4) C(9) 125.68(19) yes
Ru(1) C(5) C(1) 71.99(10) yes
Ru(1) C(5) C(4) 70.20(10) yes
Ru(1) C(5) C(10) 126.51(13) yes
C(1) C(5) C(4) 108.82(17) yes
C(1) C(5) C(10) 125.2(2) yes
C(4) C(5) C(10) 125.93(19) yes
Ru(2) C(11) C(12) 71.64(10) yes
Ru(2) C(11) C(15) 71.13(10) yes
Ru(2) C(11) C(16) 129.80(12) yes
C(12) C(11) C(15) 107.77(16) yes
C(12) C(11) C(16) 124.6(2) yes
C(15) C(11) C(16) 127.0(2) yes
Ru(2) C(12) C(11) 71.18(10) yes
Ru(2) C(12) C(13) 70.40(10) yes
Ru(2) C(12) C(17) 126.08(12) yes
C(11) C(12) C(13) 109.02(17) yes
C(11) C(12) C(17) 125.29(19) yes
C(13) C(12) C(17) 125.7(2) yes
Ru(2) C(13) C(12) 72.06(10) yes
Ru(2) C(13) C(14) 71.23(10) yes
Ru(2) C(13) C(18) 126.65(14) yes
C(12) C(13) C(14) 107.10(18) yes
C(12) C(13) C(18) 125.9(2) yes
C(14) C(13) C(18) 126.74(19) yes
Ru(2) C(14) C(13) 70.65(9) yes
Ru(2) C(14) C(15) 71.76(9) yes
Ru(2) C(14) C(19) 127.40(13) yes
C(13) C(14) C(15) 108.54(16) yes
C(13) C(14) C(19) 126.9(2) yes
C(15) C(14) C(19) 124.4(2) yes
Ru(2) C(15) C(11) 70.88(10) yes
Ru(2) C(15) C(14) 70.88(10) yes
Ru(2) C(15) C(20) 132.68(13) yes
C(11) C(15) C(14) 107.53(18) yes
C(11) C(15) C(20) 127.4(2) yes
C(14) C(15) C(20) 124.07(18) yes
S(1) C(23) C(24) 124.26(14) yes
S(1) C(23) C(28) 115.94(16) yes
C(24) C(23) C(28) 119.6(2) yes
C(23) C(24) C(25) 119.34(19) yes
C(24) C(25) C(26) 121.3(2) yes
C(25) C(26) C(27) 119.6(2) yes
C(26) C(27) C(28) 120.0(2) yes
C(23) C(28) C(27) 120.1(2) yes
O(1) C(29) C(30) 108.3(4) yes
C(29) C(30) C(31) 104.3(3) yes
C(30) C(31) C(32) 104.5(4) yes
O(1) C(32) C(31) 107.4(4) yes
C(1) C(6) H(1) 110.1(17) no
C(1) C(6) H(2) 112.5(18) no
C(1) C(6) H(3) 110.9(18) no
H(1) C(6) H(2) 103(2) no
H(1) C(6) H(3) 120(2) no
H(2) C(6) H(3) 99(2) no
C(2) C(7) H(4) 108.3(16) no
C(2) C(7) H(5) 107.9(14) no
C(2) C(7) H(6) 110.4(12) no
H(4) C(7) H(5) 109(2) no
H(4) C(7) H(6) 117(2) no
H(5) C(7) H(6) 104(2) no
C(3) C(8) H(7) 114.6(16) no
C(3) C(8) H(8) 111.1(15) no
C(3) C(8) H(9) 109.8(15) no
H(7) C(8) H(8) 111(2) no
H(7) C(8) H(9) 101(2) no
H(8) C(8) H(9) 109.6(19) no
C(4) C(9) H(10) 113.4(18) no
C(4) C(9) H(11) 108.3(17) no
C(4) C(9) H(12) 115.3(18) no
H(10) C(9) H(11) 113(2) no
H(10) C(9) H(12) 108(2) no
H(11) C(9) H(12) 99(2) no
C(5) C(10) H(13) 108(2) no
C(5) C(10) H(14) 107.2(15) no
C(5) C(10) H(15) 117(2) no
H(13) C(10) H(14) 108(2) no
H(13) C(10) H(15) 102(3) no
H(14) C(10) H(15) 115(2) no
C(11) C(16) H(16) 110.8(14) no
C(11) C(16) H(17) 107.6(15) no
C(11) C(16) H(18) 110.8(19) no
H(16) C(16) H(17) 110(2) no
H(16) C(16) H(18) 103(2) no
H(17) C(16) H(18) 115(2) no
C(12) C(17) H(19) 114(2) 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) 107.0 no
H(19) C(17) H(21) 107.0 no
H(20) C(17) H(21) 109.5 no
C(13) C(18) H(22) 111.3(19) no
C(13) C(18) H(23) 109.2(19) no
C(13) C(18) H(24) 110.1(19) no
H(22) C(18) H(23) 105(2) no
H(22) C(18) H(24) 111(2) no
H(23) C(18) H(24) 110(2) no
C(14) C(19) H(25) 109.9(16) no
C(14) C(19) H(26) 110.5(17) no
C(14) C(19) H(27) 109.6(16) no
H(25) C(19) H(26) 108(2) no
H(25) C(19) H(27) 104(2) no
H(26) C(19) H(27) 115(2) no
C(15) C(20) H(28) 110.1(19) no
C(15) C(20) H(29) 107.2(18) no
C(15) C(20) H(30) 108.9(15) no
H(28) C(20) H(29) 110(2) no
H(28) C(20) H(30) 112(2) no
H(29) C(20) H(30) 109(2) no
P(1) C(21) H(31) 106.2(16) no
P(1) C(21) H(32) 111.2(16) no
P(1) C(21) H(33) 110.0(14) no
H(31) C(21) H(32) 111(2) no
H(31) C(21) H(33) 107(2) no
H(32) C(21) H(33) 111.3(18) no
P(1) C(22) H(34) 112.3(14) no
P(1) C(22) H(35) 112.2(13) no
P(1) C(22) H(36) 107.0(12) no
H(34) C(22) H(35) 109.0(19) no
H(34) C(22) H(36) 107(2) no
H(35) C(22) H(36) 109(2) no
C(23) C(24) H(37) 118.1(14) no
C(25) C(24) H(37) 122.5(14) no
C(24) C(25) H(38) 117.2(16) no
C(26) C(25) H(38) 121.2(16) no
C(25) C(26) H(39) 118.7(14) no
C(27) C(26) H(39) 121.6(14) no
C(26) C(27) H(40) 119.2(16) no
C(28) C(27) H(40) 120.8(16) no
C(23) C(28) H(41) 120.7(12) no
C(27) C(28) H(41) 119.2(12) no
O(1) C(29) H(42) 109.8 no
O(1) C(29) H(43) 109.8 no
C(30) C(29) H(42) 109.8 no
C(30) C(29) H(43) 109.8 no
H(42) C(29) H(43) 109.5 no
C(29) C(30) H(44) 110.8 no
C(29) C(30) H(45) 110.7 no
C(31) C(30) H(44) 110.8 no
C(31) C(30) H(45) 110.8 no
H(44) C(30) H(45) 109.5 no
C(30) C(31) H(46) 110.7 no
C(30) C(31) H(47) 110.7 no
C(32) C(31) H(46) 110.7 no
C(32) C(31) H(47) 110.7 no
H(46) C(31) H(47) 109.5 no
O(1) C(32) H(48) 110.0 no
O(1) C(32) H(49) 110.0 no
C(31) C(32) H(48) 110.0 no
C(31) C(32) H(49) 110.0 no
H(48) C(32) H(49) 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) Ru(2) 2.86682(15) yes
Ru(1) Cl(1) 2.4614(5) yes
Ru(1) S(1) 2.3410(4) yes
Ru(1) P(1) 2.2894(4) yes
Ru(1) C(1) 2.2392(17) yes
Ru(1) C(2) 2.2302(16) yes
Ru(1) C(3) 2.2094(18) yes
Ru(1) C(4) 2.2007(17) yes
Ru(1) C(5) 2.2262(18) yes
Ru(2) Cl(2) 2.4462(5) yes
Ru(2) S(1) 2.3258(4) yes
Ru(2) P(1) 2.2857(4) yes
Ru(2) C(11) 2.2253(18) yes
Ru(2) C(12) 2.2314(18) yes
Ru(2) C(13) 2.2095(17) yes
Ru(2) C(14) 2.2172(16) yes
Ru(2) C(15) 2.2287(18) yes
S(1) C(23) 1.790(2) yes
P(1) C(21) 1.824(2) yes
P(1) C(22) 1.8202(19) yes
O(1) C(29) 1.337(7) yes
O(1) C(32) 1.330(9) yes
C(1) C(2) 1.447(3) yes
C(1) C(5) 1.418(2) yes
C(1) C(6) 1.503(3) yes
C(2) C(3) 1.418(2) yes
C(2) C(7) 1.494(2) yes
C(3) C(4) 1.442(2) yes
C(3) C(8) 1.493(3) yes
C(4) C(5) 1.429(3) yes
C(4) C(9) 1.495(2) yes
C(5) C(10) 1.497(3) yes
C(11) C(12) 1.421(3) yes
C(11) C(15) 1.450(2) yes
C(11) C(16) 1.503(2) yes
C(12) C(13) 1.429(2) yes
C(12) C(17) 1.494(3) yes
C(13) C(14) 1.446(3) yes
C(13) C(18) 1.493(3) yes
C(14) C(15) 1.424(2) yes
C(14) C(19) 1.488(3) yes
C(15) C(20) 1.492(3) yes
C(23) C(24) 1.384(3) yes
C(23) C(28) 1.392(2) yes
C(24) C(25) 1.385(3) yes
C(25) C(26) 1.375(3) yes
C(26) C(27) 1.374(3) yes
C(27) C(28) 1.391(3) yes
C(29) C(30) 1.426(6) yes
C(30) C(31) 1.476(6) yes
C(31) C(32) 1.455(7) yes
C(6) H(1) 1.01(3) no
C(6) H(2) 0.94(3) no
C(6) H(3) 0.91(2) no
C(7) H(4) 0.95(3) no
C(7) H(5) 1.01(2) no
C(7) H(6) 0.93(2) no
C(8) H(7) 0.89(2) no
C(8) H(8) 0.98(2) no
C(8) H(9) 0.96(2) no
C(9) H(10) 0.96(3) no
C(9) H(11) 0.96(3) no
C(9) H(12) 0.95(3) no
C(10) H(13) 0.93(3) no
C(10) H(14) 0.95(2) no
C(10) H(15) 0.93(3) no
C(16) H(16) 0.99(3) no
C(16) H(17) 1.02(2) no
C(16) H(18) 0.88(2) no
C(17) H(19) 1.03(2) no
C(17) H(20) 0.950 no
C(17) H(21) 0.950 no
C(18) H(22) 0.86(3) no
C(18) H(23) 0.99(3) no
C(18) H(24) 0.94(2) no
C(19) H(25) 0.98(3) no
C(19) H(26) 0.94(2) no
C(19) H(27) 0.97(3) no
C(20) H(28) 0.91(2) no
C(20) H(29) 0.90(2) no
C(20) H(30) 1.05(2) no
C(21) H(31) 0.90(2) no
C(21) H(32) 0.90(2) no
C(21) H(33) 0.96(2) no
C(22) H(34) 0.92(2) no
C(22) H(35) 1.00(2) no
C(22) H(36) 0.98(2) no
C(24) H(37) 0.96(2) no
C(25) H(38) 0.92(2) no
C(26) H(39) 0.96(2) no
C(27) H(40) 0.91(2) no
C(28) H(41) 0.95(2) no
C(29) H(42) 0.950 no
C(29) H(43) 0.950 no
C(30) H(44) 0.950 no
C(30) H(45) 0.950 no
C(31) H(46) 0.950 no
C(31) H(47) 0.950 no
C(32) H(48) 0.950 no
C(32) H(49) 0.950 no
