#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/87/4068799.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_4068799
loop_
_publ_author_name
'Tanabe, Yoshiaki'
'Kanao, Keiichiro'
'Miyake, Yoshihiro'
'Nishibayashi, Yoshiaki'
_publ_section_title
;
 Remarkable Effect of Halogens on Catalytic Activities of Thiolato-Bridged
 Diruthenium Complexes in Propargylic Substitution Reactions
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1138
_journal_paper_doi               10.1021/om8011079
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C26 H44 Cl2 Ru2 S2 '
_chemical_formula_sum            'C26 H44 Cl2 Ru2 S2'
_chemical_formula_weight         693.80
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 122.0497(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.8897(9)
_cell_length_b                   8.6800(3)
_cell_length_c                   18.0832(9)
_cell_measurement_reflns_used    8880
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2779.2(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.997
_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  0.024
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13466
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1416.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.69
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3180
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[3.2650σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                2510
_reflns_number_total             3180
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om8011079_si_001.cif
_cod_data_source_block           '_1b'
_cod_original_formula_sum        'C26 H44 Cl2 Ru2 S2 '
_cod_database_code               4068799
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+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
Ru(1) Ru 0.079650(10) 0.50300(3) 0.30612(2) 0.01971(6) Uani 1.00 1 d .
Cl(1) Cl 0.10503(5) 0.77568(10) 0.32870(6) 0.0418(2) Uani 1.00 1 d .
S(1) S 0.00954(4) 0.52787(8) 0.15588(5) 0.0230(2) Uani 1.00 1 d .
C(1) C 0.12575(17) 0.2703(3) 0.3045(2) 0.0281(8) Uani 1.00 1 d .
C(2) C 0.17435(17) 0.3848(3) 0.3025(2) 0.0283(9) Uani 1.00 1 d P
C(3) C 0.20638(17) 0.4729(3) 0.3802(2) 0.0282(8) Uani 1.00 1 d .
C(4) C 0.17717(17) 0.4175(3) 0.4305(2) 0.0257(8) Uani 1.00 1 d .
C(5) C 0.12783(17) 0.2900(3) 0.3839(2) 0.0261(8) Uani 1.00 1 d .
C(6) C 0.09253(19) 0.1417(3) 0.2412(2) 0.0416(10) Uani 1.00 1 d .
C(7) C 0.1956(2) 0.3949(4) 0.2356(2) 0.0435(12) Uani 1.00 1 d .
C(8) C 0.2643(2) 0.5975(4) 0.4063(2) 0.0431(11) Uani 1.00 1 d .
C(9) C 0.2021(2) 0.4650(4) 0.5213(2) 0.0365(10) Uani 1.00 1 d .
C(10) C 0.0959(2) 0.1842(3) 0.4215(2) 0.0384(11) Uani 1.00 1 d .
C(11) C 0.01595(18) 0.7212(3) 0.1177(2) 0.0283(9) Uani 1.00 1 d .
C(12) C 0.09459(19) 0.7404(4) 0.1324(2) 0.0375(11) Uani 1.00 1 d .
C(13) C -0.0451(2) 0.7348(4) 0.0217(2) 0.0393(11) Uani 1.00 1 d .
H(1) H 0.0579 0.0868 0.2503 0.050 Uiso 1.00 1 c R
H(2) H 0.1316 0.0743 0.2493 0.050 Uiso 1.00 1 c R
H(3) H 0.0668 0.1817 0.1835 0.050 Uiso 1.00 1 c R
H(4) H 0.1538(17) 0.365(3) 0.180(2) 0.052(10) Uiso 1.00 1 c .
H(5) H 0.2370 0.3280 0.2514 0.052 Uiso 1.00 1 c R
H(6) H 0.2097 0.4977 0.2326 0.052 Uiso 1.00 1 c R
H(7) H 0.304(2) 0.562(4) 0.399(3) 0.052(16) Uiso 1.00 1 c .
H(8) H 0.2412 0.6856 0.3706 0.052 Uiso 1.00 1 c R
H(9) H 0.2846 0.6242 0.4656 0.052 Uiso 1.00 1 c R
H(10) H 0.2221 0.5665 0.5317 0.044 Uiso 1.00 1 c R
H(11) H 0.2399 0.3961 0.5617 0.044 Uiso 1.00 1 c R
H(12) H 0.160(2) 0.463(3) 0.528(2) 0.044(12) Uiso 1.00 1 c .
H(13) H 0.0665 0.2417 0.4376 0.046 Uiso 1.00 1 c R
H(14) H 0.1360 0.1343 0.4715 0.046 Uiso 1.00 1 c R
H(15) H 0.0650(18) 0.109(3) 0.379(2) 0.046(10) Uiso 1.00 1 c .
H(16) H 0.0082 0.7974 0.1499 0.034 Uiso 1.00 1 c R
H(17) H 0.1315(19) 0.732(3) 0.193(2) 0.045(11) Uiso 1.00 1 c .
H(18) H 0.1027 0.6627 0.1013 0.045 Uiso 1.00 1 c R
H(19) H 0.0984 0.8390 0.1122 0.045 Uiso 1.00 1 c R
H(20) H -0.0421(17) 0.833(3) 0.001(2) 0.047(9) Uiso 1.00 1 c .
H(21) H -0.0380 0.6570 -0.0103 0.047 Uiso 1.00 1 c R
H(22) H -0.0933 0.7226 0.0145 0.047 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)
;
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ru(1) Ru(1) Cl(1) 100.97(2) yes 2_555 .
Ru(1) Ru(1) S(1) 52.23(2) yes 2_555 .
Ru(1) Ru(1) S(1) 52.239(18) yes 2_555 2_555
Ru(1) Ru(1) C(1) 109.86(6) yes 2_555 .
Ru(1) Ru(1) C(2) 133.85(7) yes 2_555 .
Ru(1) Ru(1) C(3) 170.34(9) yes 2_555 .
Ru(1) Ru(1) C(4) 145.71(10) yes 2_555 .
Ru(1) Ru(1) C(5) 114.84(8) yes 2_555 .
Cl(1) Ru(1) S(1) 93.01(2) yes . .
Cl(1) Ru(1) S(1) 89.86(3) yes . 2_555
Cl(1) Ru(1) C(1) 145.86(9) yes . .
Cl(1) Ru(1) C(2) 109.46(8) yes . .
Cl(1) Ru(1) C(3) 85.99(7) yes . .
Cl(1) Ru(1) C(4) 98.97(7) yes . .
Cl(1) Ru(1) C(5) 136.58(7) yes . .
S(1) Ru(1) S(1) 103.44(2) yes . 2_555
S(1) Ru(1) C(1) 94.41(8) yes . .
S(1) Ru(1) C(2) 91.54(9) yes . .
S(1) Ru(1) C(3) 121.28(11) yes . .
S(1) Ru(1) C(4) 153.21(11) yes . .
S(1) Ru(1) C(5) 127.95(8) yes . .
S(1) Ru(1) C(1) 120.47(11) yes 2_555 .
S(1) Ru(1) C(2) 155.02(9) yes 2_555 .
S(1) Ru(1) C(3) 135.22(11) yes 2_555 .
S(1) Ru(1) C(4) 100.48(11) yes 2_555 .
S(1) Ru(1) C(5) 93.18(11) yes 2_555 .
C(1) Ru(1) C(2) 37.13(12) yes . .
C(1) Ru(1) C(3) 61.82(10) yes . .
C(1) Ru(1) C(4) 62.72(11) yes . .
C(1) Ru(1) C(5) 37.25(14) yes . .
C(2) Ru(1) C(3) 36.53(12) yes . .
C(2) Ru(1) C(4) 61.90(14) yes . .
C(2) Ru(1) C(5) 61.95(14) yes . .
C(3) Ru(1) C(4) 37.03(15) yes . .
C(3) Ru(1) C(5) 62.13(12) yes . .
C(4) Ru(1) C(5) 37.97(9) yes . .
Ru(1) S(1) Ru(1) 75.53(3) yes . 2_555
Ru(1) S(1) C(11) 113.43(9) yes . .
Ru(1) S(1) C(11) 115.19(13) yes 2_555 .
Ru(1) C(1) C(2) 72.03(18) yes . .
Ru(1) C(1) C(5) 70.25(17) yes . .
Ru(1) C(1) C(6) 131.30(19) yes . .
C(2) C(1) C(5) 107.4(2) yes . .
C(2) C(1) C(6) 123.4(3) yes . .
C(5) C(1) C(6) 128.3(3) yes . .
Ru(1) C(2) C(1) 70.8(2) yes . .
Ru(1) C(2) C(3) 71.7(2) yes . .
Ru(1) C(2) C(7) 129.6(2) yes . .
C(1) C(2) C(3) 108.5(3) yes . .
C(1) C(2) C(7) 125.3(3) yes . .
C(3) C(2) C(7) 125.7(3) yes . .
Ru(1) C(3) C(2) 71.73(18) yes . .
Ru(1) C(3) C(4) 69.66(17) yes . .
Ru(1) C(3) C(8) 126.8(2) yes . .
C(2) C(3) C(4) 108.3(2) yes . .
C(2) C(3) C(8) 125.4(4) yes . .
C(4) C(3) C(8) 126.2(3) yes . .
Ru(1) C(4) C(3) 73.31(16) yes . .
Ru(1) C(4) C(5) 71.11(14) yes . .
Ru(1) C(4) C(9) 128.3(2) yes . .
C(3) C(4) C(5) 107.6(3) yes . .
C(3) C(4) C(9) 126.4(2) yes . .
C(5) C(4) C(9) 125.3(3) yes . .
Ru(1) C(5) C(1) 72.50(16) yes . .
Ru(1) C(5) C(4) 70.92(15) yes . .
Ru(1) C(5) C(10) 129.8(2) yes . .
C(1) C(5) C(4) 108.1(3) yes . .
C(1) C(5) C(10) 127.1(2) yes . .
C(4) C(5) C(10) 124.1(3) yes . .
S(1) C(11) C(12) 108.6(2) yes . .
S(1) C(11) C(13) 108.4(2) yes . .
C(12) C(11) C(13) 111.3(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(2) 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(2) 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(2) 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(2) 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 . .
S(1) C(11) H(16) 109.5 no . .
C(12) C(11) H(16) 109.5 no . .
C(13) C(11) H(16) 109.5 no . .
C(11) C(12) H(17) 109(2) no . .
C(11) C(12) H(18) 109.5 no . .
C(11) C(12) H(19) 109.5 no . .
H(17) C(12) H(18) 109.5 no . .
H(17) C(12) H(19) 109.5 no . .
H(18) C(12) H(19) 109.5 no . .
C(11) C(13) H(20) 109.5(16) no . .
C(11) C(13) H(21) 109.5 no . .
C(11) C(13) H(22) 109.5 no . .
H(20) C(13) H(21) 109.5 no . .
H(20) C(13) H(22) 109.5 no . .
H(21) C(13) H(22) 109.5 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ru(1) Ru(1) 2.8329(2) yes 2_555
Ru(1) Cl(1) 2.4125(9) yes .
Ru(1) S(1) 2.3130(8) yes .
Ru(1) S(1) 2.3128(10) yes 2_555
Ru(1) C(1) 2.244(3) yes .
Ru(1) C(2) 2.260(3) yes .
Ru(1) C(3) 2.260(3) yes .
Ru(1) C(4) 2.212(2) yes .
Ru(1) C(5) 2.215(2) yes .
S(1) C(11) 1.846(3) yes .
C(1) C(2) 1.434(5) yes .
C(1) C(5) 1.424(5) yes .
C(1) C(6) 1.481(4) yes .
C(2) C(3) 1.417(4) yes .
C(2) C(7) 1.497(7) yes .
C(3) C(4) 1.421(6) yes .
C(3) C(8) 1.500(4) yes .
C(4) C(5) 1.440(3) yes .
C(4) C(9) 1.495(5) yes .
C(5) C(10) 1.493(6) yes .
C(11) C(12) 1.528(5) yes .
C(11) C(13) 1.518(4) 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) 0.95(2) no .
C(7) H(5) 0.950 no .
C(7) H(6) 0.950 no .
C(8) H(7) 0.95(6) 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) 0.95(5) no .
C(10) H(13) 0.950 no .
C(10) H(14) 0.950 no .
C(10) H(15) 0.95(2) no .
C(11) H(16) 0.950 no .
C(12) H(17) 0.95(3) no .
C(12) H(18) 0.950 no .
C(12) H(19) 0.950 no .
C(13) H(20) 0.95(3) no .
C(13) H(21) 0.950 no .
C(13) H(22) 0.950 no .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl(1) Ru(1) Ru(1) Cl(1) 4.09(4) . 2_555 2_555
Cl(1) Ru(1) Ru(1) S(1) -81.17(3) . 2_555 2_555
Cl(1) Ru(1) Ru(1) C(1) -161.02(11) . 2_555 2_555
Cl(1) Ru(1) Ru(1) C(2) -126.97(13) . 2_555 2_555
Cl(1) Ru(1) Ru(1) C(3) -131.5(5) . 2_555 2_555
Cl(1) Ru(1) Ru(1) C(4) 128.58(16) . 2_555 2_555
Cl(1) Ru(1) Ru(1) C(5) 158.93(11) . 2_555 2_555
Cl(1) Ru(1) Ru(1) S(1) 85.27(3) . 2_555 .
Ru(1) Ru(1) S(1) C(11) 111.54(15) 2_555 . .
S(1) Ru(1) Ru(1) Cl(1) -81.17(3) . 2_555 2_555
S(1) Ru(1) Ru(1) S(1) -166.44(3) . 2_555 2_555
S(1) Ru(1) Ru(1) C(1) 113.72(11) . 2_555 2_555
S(1) Ru(1) Ru(1) C(2) 147.76(13) . 2_555 2_555
S(1) Ru(1) Ru(1) C(3) 143.2(5) . 2_555 2_555
S(1) Ru(1) Ru(1) C(4) 43.32(16) . 2_555 2_555
S(1) Ru(1) Ru(1) C(5) 73.66(11) . 2_555 2_555
Ru(1) Ru(1) S(1) C(11) -109.41(10) 2_555 2_555 2_555
S(1) Ru(1) Ru(1) Cl(1) 85.27(3) 2_555 2_555 2_555
S(1) Ru(1) Ru(1) C(1) -79.85(11) 2_555 2_555 2_555
S(1) Ru(1) Ru(1) C(2) -45.80(13) 2_555 2_555 2_555
S(1) Ru(1) Ru(1) C(3) -50.4(5) 2_555 2_555 2_555
S(1) Ru(1) Ru(1) C(4) -150.24(16) 2_555 2_555 2_555
S(1) Ru(1) Ru(1) C(5) -119.90(11) 2_555 2_555 2_555
S(1) Ru(1) Ru(1) S(1) 166.44(3) 2_555 2_555 .
Ru(1) Ru(1) C(1) C(2) 138.01(15) 2_555 . .
Ru(1) Ru(1) C(1) C(5) -105.25(15) 2_555 . .
Ru(1) Ru(1) C(1) C(6) 18.9(4) 2_555 . .
C(1) Ru(1) Ru(1) Cl(1) -161.02(12) . 2_555 2_555
C(1) Ru(1) Ru(1) S(1) 113.72(11) . 2_555 2_555
C(1) Ru(1) Ru(1) C(1) 33.87(16) . 2_555 2_555
C(1) Ru(1) Ru(1) C(2) 67.92(17) . 2_555 2_555
C(1) Ru(1) Ru(1) C(3) 63.4(5) . 2_555 2_555
C(1) Ru(1) Ru(1) C(4) -36.53(19) . 2_555 2_555
C(1) Ru(1) Ru(1) C(5) -6.18(16) . 2_555 2_555
C(1) Ru(1) Ru(1) S(1) -79.85(11) . 2_555 .
Ru(1) Ru(1) C(2) C(1) -60.7(2) 2_555 . .
Ru(1) Ru(1) C(2) C(3) -178.71(15) 2_555 . .
Ru(1) Ru(1) C(2) C(7) 59.7(3) 2_555 . .
C(2) Ru(1) Ru(1) Cl(1) -126.97(13) . 2_555 2_555
C(2) Ru(1) Ru(1) S(1) 147.76(13) . 2_555 2_555
C(2) Ru(1) Ru(1) C(1) 67.92(17) . 2_555 2_555
C(2) Ru(1) Ru(1) C(2) 101.97(18) . 2_555 2_555
C(2) Ru(1) Ru(1) C(3) 97.4(5) . 2_555 2_555
C(2) Ru(1) Ru(1) C(4) -2.5(2) . 2_555 2_555
C(2) Ru(1) Ru(1) C(5) 27.86(17) . 2_555 2_555
C(2) Ru(1) Ru(1) S(1) -45.80(13) . 2_555 .
Ru(1) Ru(1) C(3) C(2) 5.5(7) 2_555 . .
Ru(1) Ru(1) C(3) C(4) -112.9(5) 2_555 . .
Ru(1) Ru(1) C(3) C(8) 126.5(4) 2_555 . .
C(3) Ru(1) Ru(1) Cl(1) -131.5(5) . 2_555 2_555
C(3) Ru(1) Ru(1) S(1) 143.2(5) . 2_555 2_555
C(3) Ru(1) Ru(1) C(1) 63.4(5) . 2_555 2_555
C(3) Ru(1) Ru(1) C(2) 97.4(5) . 2_555 2_555
C(3) Ru(1) Ru(1) C(3) 92.8(8) . 2_555 2_555
C(3) Ru(1) Ru(1) C(4) -7.0(6) . 2_555 2_555
C(3) Ru(1) Ru(1) C(5) 23.3(5) . 2_555 2_555
C(3) Ru(1) Ru(1) S(1) -50.4(5) . 2_555 .
Ru(1) Ru(1) C(4) C(3) 164.07(14) 2_555 . .
Ru(1) Ru(1) C(4) C(5) 48.2(3) 2_555 . .
Ru(1) Ru(1) C(4) C(9) -72.4(3) 2_555 . .
C(4) Ru(1) Ru(1) Cl(1) 128.58(16) . 2_555 2_555
C(4) Ru(1) Ru(1) S(1) 43.32(16) . 2_555 2_555
C(4) Ru(1) Ru(1) C(1) -36.53(19) . 2_555 2_555
C(4) Ru(1) Ru(1) C(2) -2.5(2) . 2_555 2_555
C(4) Ru(1) Ru(1) C(3) -7.0(5) . 2_555 2_555
C(4) Ru(1) Ru(1) C(4) -106.9(2) . 2_555 2_555
C(4) Ru(1) Ru(1) C(5) -76.58(19) . 2_555 2_555
C(4) Ru(1) Ru(1) S(1) -150.24(16) . 2_555 .
Ru(1) Ru(1) C(5) C(1) 90.54(18) 2_555 . .
Ru(1) Ru(1) C(5) C(4) -152.4(2) 2_555 . .
Ru(1) Ru(1) C(5) C(10) -33.5(3) 2_555 . .
C(5) Ru(1) Ru(1) Cl(1) 158.93(11) . 2_555 2_555
C(5) Ru(1) Ru(1) S(1) 73.66(11) . 2_555 2_555
C(5) Ru(1) Ru(1) C(1) -6.18(16) . 2_555 2_555
C(5) Ru(1) Ru(1) C(2) 27.86(17) . 2_555 2_555
C(5) Ru(1) Ru(1) C(3) 23.3(5) . 2_555 2_555
C(5) Ru(1) Ru(1) C(4) -76.58(19) . 2_555 2_555
C(5) Ru(1) Ru(1) C(5) -46.24(16) . 2_555 2_555
C(5) Ru(1) Ru(1) S(1) -119.90(11) . 2_555 .
Cl(1) Ru(1) S(1) Ru(1) -101.56(3) . . 2_555
Cl(1) Ru(1) S(1) C(11) 9.98(15) . . .
Cl(1) Ru(1) S(1) Ru(1) 104.05(2) . 2_555 2_555
Cl(1) Ru(1) S(1) C(11) -5.36(10) . 2_555 2_555
Cl(1) Ru(1) C(1) C(2) -15.3(2) . . .
Cl(1) Ru(1) C(1) C(5) 101.5(2) . . .
Cl(1) Ru(1) C(1) C(6) -134.4(3) . . .
Cl(1) Ru(1) C(2) C(1) 170.98(15) . . .
Cl(1) Ru(1) C(2) C(3) 53.0(2) . . .
Cl(1) Ru(1) C(2) C(7) -68.6(2) . . .
Cl(1) Ru(1) C(3) C(2) -131.0(2) . . .
Cl(1) Ru(1) C(3) C(4) 110.63(17) . . .
Cl(1) Ru(1) C(3) C(8) -10.0(3) . . .
Cl(1) Ru(1) C(4) C(3) -70.93(17) . . .
Cl(1) Ru(1) C(4) C(5) 173.2(2) . . .
Cl(1) Ru(1) C(4) C(9) 52.6(3) . . .
Cl(1) Ru(1) C(5) C(1) -126.86(16) . . .
Cl(1) Ru(1) C(5) C(4) -9.8(3) . . .
Cl(1) Ru(1) C(5) C(10) 109.1(2) . . .
S(1) Ru(1) S(1) Ru(1) 10.99(2) . 2_555 2_555
S(1) Ru(1) S(1) C(11) -98.43(10) . 2_555 2_555
S(1) Ru(1) S(1) Ru(1) -10.99(2) 2_555 . 2_555
S(1) Ru(1) S(1) C(11) 100.55(14) 2_555 . .
S(1) Ru(1) C(1) C(2) 86.71(17) . . .
S(1) Ru(1) C(1) C(5) -156.56(16) . . .
S(1) Ru(1) C(1) C(6) -32.4(4) . . .
C(1) Ru(1) S(1) Ru(1) 111.79(9) . . 2_555
C(1) Ru(1) S(1) C(11) -136.67(17) . . .
S(1) Ru(1) C(2) C(1) -95.28(17) . . .
S(1) Ru(1) C(2) C(3) 146.75(19) . . .
S(1) Ru(1) C(2) C(7) 25.2(2) . . .
C(2) Ru(1) S(1) Ru(1) 148.86(8) . . 2_555
C(2) Ru(1) S(1) C(11) -99.60(16) . . .
S(1) Ru(1) C(3) C(2) -39.9(2) . . .
S(1) Ru(1) C(3) C(4) -158.27(15) . . .
S(1) Ru(1) C(3) C(8) 81.1(3) . . .
C(3) Ru(1) S(1) Ru(1) 171.31(8) . . 2_555
C(3) Ru(1) S(1) C(11) -77.15(17) . . .
S(1) Ru(1) C(4) C(3) 44.6(2) . . .
S(1) Ru(1) C(4) C(5) -71.3(3) . . .
S(1) Ru(1) C(4) C(9) 168.1(2) . . .
C(4) Ru(1) S(1) Ru(1) 141.67(18) . . 2_555
C(4) Ru(1) S(1) C(11) -106.8(2) . . .
S(1) Ru(1) C(5) C(1) 30.2(2) . . .
S(1) Ru(1) C(5) C(4) 147.2(2) . . .
S(1) Ru(1) C(5) C(10) -93.9(3) . . .
C(5) Ru(1) S(1) Ru(1) 94.01(13) . . 2_555
C(5) Ru(1) S(1) C(11) -154.45(19) . . .
S(1) Ru(1) C(1) C(2) -164.87(15) 2_555 . .
S(1) Ru(1) C(1) C(5) -48.14(18) 2_555 . .
S(1) Ru(1) C(1) C(6) 76.0(4) 2_555 . .
C(1) Ru(1) S(1) Ru(1) -92.45(8) . 2_555 2_555
C(1) Ru(1) S(1) C(11) 158.14(12) . 2_555 2_555
S(1) Ru(1) C(2) C(1) 32.2(2) 2_555 . .
S(1) Ru(1) C(2) C(3) -85.8(2) 2_555 . .
S(1) Ru(1) C(2) C(7) 152.6(2) 2_555 . .
C(2) Ru(1) S(1) Ru(1) -114.35(17) . 2_555 2_555
C(2) Ru(1) S(1) C(11) 136.23(19) . 2_555 2_555
S(1) Ru(1) C(3) C(2) 143.28(18) 2_555 . .
S(1) Ru(1) C(3) C(4) 24.9(2) 2_555 . .
S(1) Ru(1) C(3) C(8) -95.7(3) 2_555 . .
C(3) Ru(1) S(1) Ru(1) -171.80(10) . 2_555 2_555
C(3) Ru(1) S(1) C(11) 78.79(14) . 2_555 2_555
S(1) Ru(1) C(4) C(3) -162.45(16) 2_555 . .
S(1) Ru(1) C(4) C(5) 81.6(2) 2_555 . .
S(1) Ru(1) C(4) C(9) -38.9(3) 2_555 . .
C(4) Ru(1) S(1) Ru(1) -156.86(7) . 2_555 2_555
C(4) Ru(1) S(1) C(11) 93.73(12) . 2_555 2_555
S(1) Ru(1) C(5) C(1) 139.99(16) 2_555 . .
S(1) Ru(1) C(5) C(4) -103.0(2) 2_555 . .
S(1) Ru(1) C(5) C(10) 15.9(2) 2_555 . .
C(5) Ru(1) S(1) Ru(1) -119.29(7) . 2_555 2_555
C(5) Ru(1) S(1) C(11) 131.30(12) . 2_555 2_555
C(1) Ru(1) C(2) C(3) -118.0(2) . . .
C(1) Ru(1) C(2) C(7) 120.5(3) . . .
C(2) Ru(1) C(1) C(5) 116.7(2) . . .
C(2) Ru(1) C(1) C(6) -119.1(4) . . .
C(1) Ru(1) C(3) C(2) 37.2(2) . . .
C(1) Ru(1) C(3) C(4) -81.2(2) . . .
C(1) Ru(1) C(3) C(8) 158.2(4) . . .
C(3) Ru(1) C(1) C(2) -36.62(19) . . .
C(3) Ru(1) C(1) C(5) 80.1(2) . . .
C(3) Ru(1) C(1) C(6) -155.7(4) . . .
C(1) Ru(1) C(4) C(3) 78.5(2) . . .
C(1) Ru(1) C(4) C(5) -37.4(2) . . .
C(1) Ru(1) C(4) C(9) -157.9(3) . . .
C(4) Ru(1) C(1) C(2) -78.7(2) . . .
C(4) Ru(1) C(1) C(5) 38.08(19) . . .
C(4) Ru(1) C(1) C(6) 162.3(4) . . .
C(1) Ru(1) C(5) C(4) 117.0(3) . . .
C(1) Ru(1) C(5) C(10) -124.1(3) . . .
C(5) Ru(1) C(1) C(2) -116.7(2) . . .
C(5) Ru(1) C(1) C(6) 124.2(4) . . .
C(2) Ru(1) C(3) C(4) -118.4(2) . . .
C(2) Ru(1) C(3) C(8) 121.0(4) . . .
C(3) Ru(1) C(2) C(1) 118.0(2) . . .
C(3) Ru(1) C(2) C(7) -121.6(3) . . .
C(2) Ru(1) C(4) C(3) 36.42(18) . . .
C(2) Ru(1) C(4) C(5) -79.5(2) . . .
C(2) Ru(1) C(4) C(9) 159.9(3) . . .
C(4) Ru(1) C(2) C(1) 81.0(2) . . .
C(4) Ru(1) C(2) C(3) -36.92(19) . . .
C(4) Ru(1) C(2) C(7) -158.5(3) . . .
C(2) Ru(1) C(5) C(1) -37.65(17) . . .
C(2) Ru(1) C(5) C(4) 79.4(2) . . .
C(2) Ru(1) C(5) C(10) -161.7(3) . . .
C(5) Ru(1) C(2) C(1) 37.77(17) . . .
C(5) Ru(1) C(2) C(3) -80.2(2) . . .
C(5) Ru(1) C(2) C(7) 158.2(3) . . .
C(3) Ru(1) C(4) C(5) -115.9(3) . . .
C(3) Ru(1) C(4) C(9) 123.5(3) . . .
C(4) Ru(1) C(3) C(2) 118.4(2) . . .
C(4) Ru(1) C(3) C(8) -120.6(4) . . .
C(3) Ru(1) C(5) C(1) -79.2(2) . . .
C(3) Ru(1) C(5) C(4) 37.8(2) . . .
C(3) Ru(1) C(5) C(10) 156.7(3) . . .
C(5) Ru(1) C(3) C(2) 79.6(2) . . .
C(5) Ru(1) C(3) C(4) -38.76(18) . . .
C(5) Ru(1) C(3) C(8) -159.4(4) . . .
C(4) Ru(1) C(5) C(1) -117.0(3) . . .
C(4) Ru(1) C(5) C(10) 118.9(4) . . .
C(5) Ru(1) C(4) C(3) 115.9(3) . . .
C(5) Ru(1) C(4) C(9) -120.6(4) . . .
Ru(1) S(1) C(11) C(12) 71.7(2) . . .
Ru(1) S(1) C(11) C(13) -167.3(2) . . .
Ru(1) S(1) C(11) C(12) 156.1(2) 2_555 . .
Ru(1) S(1) C(11) C(13) -82.8(3) 2_555 . .
Ru(1) C(1) C(2) C(3) 62.2(2) . . .
Ru(1) C(1) C(2) C(7) -125.5(2) . . .
Ru(1) C(1) C(5) C(4) -62.36(19) . . .
Ru(1) C(1) C(5) C(10) 127.1(3) . . .
C(2) C(1) C(5) Ru(1) 62.89(19) . . .
C(2) C(1) C(5) C(4) 0.5(3) . . .
C(2) C(1) C(5) C(10) -170.0(2) . . .
C(5) C(1) C(2) Ru(1) -61.7(2) . . .
C(5) C(1) C(2) C(3) 0.5(3) . . .
C(5) C(1) C(2) C(7) 172.8(2) . . .
C(6) C(1) C(2) Ru(1) 128.1(2) . . .
C(6) C(1) C(2) C(3) -169.7(2) . . .
C(6) C(1) C(2) C(7) 2.7(4) . . .
C(6) C(1) C(5) Ru(1) -127.6(3) . . .
C(6) C(1) C(5) C(4) 170.0(2) . . .
C(6) C(1) C(5) C(10) -0.5(5) . . .
Ru(1) C(2) C(3) C(4) 60.3(2) . . .
Ru(1) C(2) C(3) C(8) -122.6(2) . . .
C(1) C(2) C(3) Ru(1) -61.6(2) . . .
C(1) C(2) C(3) C(4) -1.3(3) . . .
C(1) C(2) C(3) C(8) 175.8(2) . . .
C(7) C(2) C(3) Ru(1) 126.1(3) . . .
C(7) C(2) C(3) C(4) -173.6(2) . . .
C(7) C(2) C(3) C(8) 3.5(4) . . .
Ru(1) C(3) C(4) C(5) 63.26(18) . . .
Ru(1) C(3) C(4) C(9) -125.7(3) . . .
C(2) C(3) C(4) Ru(1) -61.6(2) . . .
C(2) C(3) C(4) C(5) 1.6(3) . . .
C(2) C(3) C(4) C(9) 172.6(2) . . .
C(8) C(3) C(4) Ru(1) 121.3(3) . . .
C(8) C(3) C(4) C(5) -175.4(2) . . .
C(8) C(3) C(4) C(9) -4.4(5) . . .
Ru(1) C(4) C(5) C(1) 63.4(2) . . .
Ru(1) C(4) C(5) C(10) -125.7(3) . . .
C(3) C(4) C(5) Ru(1) -64.70(19) . . .
C(3) C(4) C(5) C(1) -1.3(3) . . .
C(3) C(4) C(5) C(10) 169.6(2) . . .
C(9) C(4) C(5) Ru(1) 124.1(3) . . .
C(9) C(4) C(5) C(1) -172.5(3) . . .
C(9) C(4) C(5) C(10) -1.6(5) . . .
