#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060732.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_4060732
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C37 H50 Cl F3 O4 S3 Ru2 '
_chemical_formula_sum            'C37 H50 Cl F3 O4 Ru2 S3'
_chemical_formula_weight         949.57
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.15(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.80(1)
_cell_length_b                   16.030(8)
_cell_length_c                   12.07(1)
_cell_measurement_temperature    296.1
_cell_volume                     2012.5(3)
_exptl_crystal_density_diffrn    1.567
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C37 H50 Cl F3 O4 S3 Ru2 '
_cod_database_code               4060732
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.5621(2) -0.3166(4) -0.4246(2) 0.0329(6) Uani 1.00 1 d . . .
Ru2 Ru -0.2974(2) -0.3071(4) -0.2571(2) 0.0349(6) Uani 1.00 1 d . . .
Cl1 Cl -0.5582(8) -0.4590(6) -0.4906(9) 0.051(2) Uani 1.00 1 d . . .
S1 S -0.4584(8) -0.3563(6) -0.2155(8) 0.039(2) Uani 1.00 1 d . . .
S2 S -0.3999(7) -0.2753(6) -0.4700(8) 0.040(2) Uani 1.00 1 d . . .
S3 S 0.025(1) -0.5443(8) -0.256(1) 0.067(3) Uani 1.00 1 d . . .
F1 F 0.069(4) -0.568(2) -0.445(4) 0.13(2) Uani 1.00 1 d . . .
F2 F -0.030(4) -0.666(3) -0.414(5) 0.17(2) Uani 1.00 1 d . . .
F3 F 0.166(3) -0.648(3) -0.296(4) 0.15(2) Uani 1.00 1 d . . .
O1 O -0.276(2) -0.433(1) -0.305(2) 0.048(7) Uani 1.00 1 d . . .
O2 O -0.089(3) -0.502(3) -0.336(4) 0.13(2) Uani 1.00 1 d . . .
O3 O 0.008(4) -0.600(3) -0.177(4) 0.14(2) Uani 1.00 1 d . . .
O4 O 0.131(4) -0.491(3) -0.201(4) 0.14(2) Uani 1.00 1 d . . .
C1 C -0.656(3) -0.191(2) -0.445(3) 0.05(1) Uani 1.00 1 d . . .
C2 C -0.704(3) -0.245(2) -0.390(3) 0.05(1) Uani 1.00 1 d . . .
C3 C -0.767(3) -0.312(3) -0.471(4) 0.07(1) Uani 1.00 1 d . . .
C4 C -0.759(3) -0.294(3) -0.585(4) 0.08(1) Uani 1.00 1 d . . .
C5 C -0.691(4) -0.219(3) -0.566(4) 0.07(1) Uani 1.00 1 d . . .
C6 C -0.609(4) -0.105(2) -0.401(5) 0.10(2) Uani 1.00 1 d . . .
C7 C -0.704(5) -0.230(3) -0.265(4) 0.11(2) Uani 1.00 1 d . . .
C8 C -0.845(4) -0.382(3) -0.457(7) 0.17(3) Uani 1.00 1 d . . .
C9 C -0.816(4) -0.346(4) -0.704(4) 0.20(2) Uani 1.00 1 d . . .
C10 C -0.673(5) -0.172(4) -0.665(5) 0.14(3) Uani 1.00 1 d . . .
C11 C -0.250(3) -0.198(2) -0.129(4) 0.06(1) Uani 1.00 1 d . . .
C12 C -0.201(3) -0.185(2) -0.215(4) 0.05(1) Uani 1.00 1 d . . .
C13 C -0.109(3) -0.247(2) -0.195(3) 0.05(1) Uani 1.00 1 d . . .
C14 C -0.099(3) -0.298(3) -0.095(3) 0.05(1) Uani 1.00 1 d . . .
C15 C -0.184(4) -0.268(3) -0.052(4) 0.06(1) Uani 1.00 1 d . . .
C16 C -0.329(5) -0.141(3) -0.097(5) 0.10(2) Uani 1.00 1 d . . .
C17 C -0.230(4) -0.111(3) -0.298(4) 0.09(1) Uani 1.00 1 d . . .
C18 C -0.019(4) -0.253(3) -0.250(4) 0.08(1) Uani 1.00 1 d . . .
C19 C -0.010(3) -0.374(2) -0.042(4) 0.07(1) Uani 1.00 1 d . . .
C20 C -0.191(4) -0.298(3) 0.062(3) 0.07(1) Uani 1.00 1 d . . .
C21 C -0.452(3) -0.470(2) -0.186(4) 0.05(1) Uani 1.00 1 d . . .
C22 C -0.589(4) -0.495(3) -0.212(5) 0.09(2) Uani 1.00 1 d . . .
C23 C -0.350(4) -0.490(3) -0.056(4) 0.06(1) Uani 1.00 1 d . . .
C24 C -0.364(4) -0.475(3) 0.049(4) 0.08(1) Uani 1.00 1 d . . .
C25 C -0.268(6) -0.495(3) 0.169(4) 0.09(2) Uani 1.00 1 d . . .
C26 C -0.156(5) -0.532(3) 0.184(5) 0.09(2) Uani 1.00 1 d . . .
C27 C -0.142(5) -0.549(3) 0.083(5) 0.09(2) Uani 1.00 1 d . . .
C28 C -0.235(4) -0.528(2) -0.037(4) 0.07(1) Uani 1.00 1 d . . .
C29 C -0.367(3) -0.347(3) -0.570(3) 0.05(1) Uani 1.00 1 d . . .
C30 C -0.228(3) -0.331(3) -0.547(3) 0.08(1) Uani 1.00 1 d . . .
C31 C -0.463(3) -0.332(3) -0.708(3) 0.06(1) Uani 1.00 1 d . . .
C32 C -0.465(5) -0.259(3) -0.771(4) 0.08(2) Uani 1.00 1 d . . .
C33 C -0.554(6) -0.249(4) -0.896(5) 0.10(2) Uani 1.00 1 d . . .
C34 C -0.640(4) -0.310(6) -0.958(4) 0.10(2) Uani 1.00 1 d . . .
C35 C -0.640(4) -0.381(4) -0.899(4) 0.08(2) Uani 1.00 1 d . . .
C36 C -0.553(4) -0.393(3) -0.772(4) 0.07(1) Uani 1.00 1 d . . .
C37 C 0.052(4) -0.609(3) -0.359(5) 0.08(2) Uani 1.00 1 d . . .
H1 H -0.540(4) -0.107(2) -0.318(5) 0.10(2) Uiso 1.00 1 c . . .
H2 H -0.581(4) -0.079(2) -0.455(5) 0.10(2) Uiso 1.00 1 c . . .
H3 H -0.678(4) -0.073(2) -0.401(5) 0.10(2) Uiso 1.00 1 c . . .
H4 H -0.618(5) -0.223(3) -0.200(4) 0.14(3) Uiso 1.00 1 c . . .
H5 H -0.752(5) -0.181(3) -0.270(4) 0.14(3) Uiso 1.00 1 c . . .
H6 H -0.741(5) -0.277(3) -0.246(4) 0.14(3) Uiso 1.00 1 c . . .
H7 H -0.933(4) -0.375(3) -0.516(7) 0.20(4) Uiso 1.00 1 c . . .
H8 H -0.815(4) -0.433(3) -0.472(7) 0.20(4) Uiso 1.00 1 c . . .
H9 H -0.836(4) -0.382(3) -0.374(7) 0.20(4) Uiso 1.00 1 c . . .
H10 H -0.877(4) -0.313(4) -0.771(4) 0.18(4) Uiso 1.00 1 c . . .
H11 H -0.750(4) -0.362(4) -0.722(4) 0.18(4) Uiso 1.00 1 c . . .
H12 H -0.857(4) -0.394(4) -0.693(4) 0.18(4) Uiso 1.00 1 c . . .
H13 H -0.625(5) -0.123(4) -0.630(5) 0.18(4) Uiso 1.00 1 c . . .
H14 H -0.628(5) -0.207(4) -0.695(5) 0.18(4) Uiso 1.00 1 c . . .
H15 H -0.754(5) -0.158(4) -0.733(5) 0.18(4) Uiso 1.00 1 c . . .
H16 H -0.277(5) -0.116(3) -0.017(5) 0.11(2) Uiso 1.00 1 c . . .
H17 H -0.364(5) -0.098(3) -0.159(5) 0.11(2) Uiso 1.00 1 c . . .
H18 H -0.397(5) -0.171(3) -0.094(5) 0.11(2) Uiso 1.00 1 c . . .
H19 H -0.201(4) -0.062(3) -0.246(4) 0.09(2) Uiso 1.00 1 c . . .
H20 H -0.187(4) -0.115(3) -0.347(4) 0.09(2) Uiso 1.00 1 c . . .
H21 H -0.320(4) -0.107(3) -0.352(4) 0.09(2) Uiso 1.00 1 c . . .
H22 H -0.024(4) -0.307(3) -0.283(4) 0.08(2) Uiso 1.00 1 c . . .
H23 H -0.043(4) -0.213(3) -0.316(4) 0.08(2) Uiso 1.00 1 c . . .
H24 H 0.067(4) -0.242(3) -0.187(4) 0.08(2) Uiso 1.00 1 c . . .
H25 H -0.061(3) -0.422(2) -0.053(4) 0.07(1) Uiso 1.00 1 c . . .
H26 H 0.038(3) -0.380(2) -0.086(4) 0.07(1) Uiso 1.00 1 c . . .
H27 H 0.047(3) -0.366(2) 0.044(4) 0.07(1) Uiso 1.00 1 c . . .
H28 H -0.257(4) -0.268(3) 0.069(3) 0.08(2) Uiso 1.00 1 c . . .
H29 H -0.210(4) -0.356(3) 0.055(3) 0.08(2) Uiso 1.00 1 c . . .
H30 H -0.111(4) -0.288(3) 0.135(3) 0.08(2) Uiso 1.00 1 c . . .
H31 H -0.609(4) -0.463(3) -0.158(5) 0.09(2) Uiso 1.00 1 c . . .
H32 H -0.650(4) -0.484(3) -0.297(5) 0.09(2) Uiso 1.00 1 c . . .
H33 H -0.591(4) -0.553(3) -0.195(5) 0.09(2) Uiso 1.00 1 c . . .
H34 H -0.168(3) -0.341(3) -0.461(3) 0.09(2) Uiso 1.00 1 c . . .
H35 H -0.209(3) -0.368(3) -0.599(3) 0.09(2) Uiso 1.00 1 c . . .
H36 H -0.220(3) -0.275(3) -0.568(3) 0.09(2) Uiso 1.00 1 c . . .
H37 H -0.375(3) -0.403(3) -0.548(3) 0.06(1) Uiso 1.00 1 c . . .
H38 H -0.433(3) -0.499(2) -0.244(4) 0.06(1) Uiso 1.00 1 c . . .
H39 H -0.441(4) -0.450(3) 0.039(4) 0.09(2) Uiso 1.00 1 c . . .
H40 H -0.279(6) -0.484(3) 0.240(4) 0.10(2) Uiso 1.00 1 c . . .
H41 H -0.089(5) -0.545(3) 0.266(5) 0.09(2) Uiso 1.00 1 c . . .
H42 H -0.065(5) -0.575(3) 0.095(5) 0.10(2) Uiso 1.00 1 c . . .
H43 H -0.222(4) -0.540(2) -0.107(4) 0.08(1) Uiso 1.00 1 c . . .
H44 H -0.406(5) -0.215(3) -0.726(4) 0.09(2) Uiso 1.00 1 c . . .
H45 H -0.556(6) -0.199(4) -0.940(5) 0.13(3) Uiso 1.00 1 c . . .
H46 H -0.701(4) -0.304(6) -1.045(4) 0.11(2) Uiso 1.00 1 c . . .
H47 H -0.699(4) -0.424(4) -0.945(4) 0.10(2) Uiso 1.00 1 c . . .
H48 H -0.557(4) -0.442(3) -0.728(4) 0.07(1) Uiso 1.00 1 c . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . Ru2 . 2.811(4) yes
Ru1 . Cl1 . 2.425(9) yes
Ru1 . S1 . 2.314(9) yes
Ru1 . S2 . 2.321(9) yes
Ru1 . C1 . 2.26(3) yes
Ru1 . C2 . 2.23(4) yes
Ru1 . C3 . 2.21(3) yes
Ru1 . C4 . 2.24(3) yes
Ru1 . C5 . 2.28(4) yes
Ru2 . S1 . 2.319(9) yes
Ru2 . S2 . 2.321(9) yes
Ru2 . O1 . 2.15(2) yes
Ru2 . C11 . 2.22(3) yes
Ru2 . C12 . 2.21(3) yes
Ru2 . C13 . 2.20(3) yes
Ru2 . C14 . 2.24(3) yes
Ru2 . C15 . 2.27(4) yes
S1 . C21 . 1.86(4) yes
S2 . C29 . 1.84(4) yes
S3 . O2 . 1.41(3) yes
S3 . O3 . 1.40(4) yes
S3 . O4 . 1.40(4) yes
S3 . C37 . 1.75(5) yes
F1 . C37 . 1.32(6) yes
F2 . C37 . 1.26(5) yes
F3 . C37 . 1.35(5) yes
C1 . C2 . 1.36(5) yes
C1 . C5 . 1.39(6) yes
C1 . C6 . 1.49(5) yes
C2 . C3 . 1.40(6) yes
C2 . C7 . 1.53(5) yes
C3 . C4 . 1.46(6) yes
C3 . C8 . 1.51(6) yes
C4 . C5 . 1.40(7) yes
C4 . C9 . 1.51(6) yes
C5 . C10 . 1.52(6) yes
C6 . H1 . 0.950(1) no
C6 . H2 . 0.9500(6) no
C6 . H3 . 0.9500(6) no
C7 . H4 . 0.9501(9) no
C7 . H5 . 0.9500(4) no
C7 . H6 . 0.9500(4) no
C8 . H7 . 0.9500(9) no
C8 . H8 . 0.9500(4) no
C8 . H9 . 0.950(1) no
C9 . H10 . 0.9500(7) no
C9 . H11 . 0.9500(7) no
C9 . H12 . 0.9500(4) no
C10 . H13 . 0.9500(4) no
C10 . H14 . 0.9501(5) no
C10 . H15 . 0.9500(9) no
C11 . C12 . 1.42(6) yes
C11 . C15 . 1.43(5) yes
C11 . C16 . 1.49(5) yes
C12 . C13 . 1.42(5) yes
C12 . C17 . 1.48(5) yes
C13 . C14 . 1.41(5) yes
C13 . C18 . 1.50(5) yes
C14 . C15 . 1.41(5) yes
C14 . C19 . 1.53(6) yes
C15 . C20 . 1.50(5) yes
C16 . H16 . 0.9500(8) no
C16 . H17 . 0.9501(6) no
C16 . H18 . 0.9500(6) no
C17 . H19 . 0.9500(5) no
C17 . H20 . 0.9500(7) no
C17 . H21 . 0.9500(9) no
C18 . H22 . 0.9500(4) no
C18 . H23 . 0.9500(6) no
C18 . H24 . 0.9500(9) no
C19 . H25 . 0.9500(4) no
C19 . H26 . 0.9500(7) no
C19 . H27 . 0.950(1) no
C20 . H28 . 0.9500(6) no
C20 . H29 . 0.9500(5) no
C20 . H30 . 0.9500(9) no
C21 . C22 . 1.54(5) yes
C21 . C23 . 1.49(5) yes
C21 . H38 . 0.9500(6) no
C22 . H31 . 0.9500(6) no
C22 . H32 . 0.950(1) no
C22 . H33 . 0.9500(5) no
C23 . C24 . 1.37(6) yes
C23 . C28 . 1.40(6) yes
C24 . C25 . 1.40(6) yes
C24 . H39 . 0.9500(7) no
C25 . C26 . 1.37(7) yes
C25 . H40 . 0.9500(8) no
C26 . C27 . 1.33(7) yes
C26 . H41 . 0.9500(9) no
C27 . C28 . 1.38(6) yes
C27 . H42 . 0.9500(7) no
C28 . H43 . 0.9500(8) no
C29 . C30 . 1.56(4) yes
C29 . C31 . 1.53(4) yes
C29 . H37 . 0.9500(5) no
C30 . H34 . 0.950(1) no
C30 . H35 . 0.9500(5) no
C30 . H36 . 0.9500(5) no
C31 . C32 . 1.39(6) yes
C31 . C36 . 1.38(6) yes
C32 . C33 . 1.38(7) yes
C32 . H44 . 0.9501(5) no
C33 . C34 . 1.36(9) yes
C33 . H45 . 0.9500(4) no
C34 . C35 . 1.34(9) yes
C34 . H46 . 0.950(1) no
C35 . C36 . 1.40(6) yes
C35 . H47 . 0.9500(5) no
C36 . H48 . 0.9501(4) no
