#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4060529.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_4060529
_journal_name_full  'Organometallics'
_journal_year       2005
loop_
_publ_author_name
  'Ren, Tong'
_chemical_formula_sum    'C35 H38 Cl3 N4 O9 Ru2'
_chemical_formula_weight  967.18
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  9.8249(4)
_cell_length_b  12.2573(5)
_cell_length_c  17.0168(7)
_cell_angle_alpha  109.9130(10)
_cell_angle_beta  90.5230(10)
_cell_angle_gamma  93.3750(10)
_cell_volume  1922.48(14)
_cell_formula_units_Z  2
_cell_measurement_temperature  300(2)
_exptl_crystal_density_diffrn  1.671
_diffrn_ambient_temperature  300(2)
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
Ru2 Ru 0.36013(3) 0.80262(2) 0.355506(17) 0.02747(9) Uani 1 1 d . . .
Ru1 Ru 0.27304(3) 0.61268(2) 0.328347(17) 0.02631(8) Uani 1 1 d . . .
Cl1 Cl 0.16766(10) 0.42483(8) 0.32629(7) 0.0428(2) Uani 1 1 d . . .
O3 O 0.3867(3) 0.6103(2) 0.43138(15) 0.0364(6) Uani 1 1 d . . .
O1 O 0.1152(3) 0.6825(2) 0.40709(16) 0.0363(6) Uani 1 1 d . . .
O4 O 0.4736(3) 0.7916(2) 0.45571(16) 0.0379(6) Uani 1 1 d . . .
N4 N 0.2418(3) 0.8143(2) 0.26043(17) 0.0262(6) Uani 1 1 d . . .
N3 N 0.1620(3) 0.6229(2) 0.23001(17) 0.0270(7) Uani 1 1 d . . .
N2 N 0.5178(3) 0.7425(3) 0.28043(18) 0.0290(7) Uani 1 1 d . . .
O2 O 0.2066(3) 0.8643(2) 0.43789(16) 0.0385(6) Uani 1 1 d . . .
N1 N 0.4343(3) 0.5521(2) 0.25382(18) 0.0270(7) Uani 1 1 d . . .
C5 C 0.5286(4) 0.6288(3) 0.2465(2) 0.0305(8) Uani 1 1 d . . .
H5A H 0.6057 0.6021 0.2165 0.037 Uiso 1 1 calc R . .
C20 C 0.1638(4) 0.7216(3) 0.2149(2) 0.0277(8) Uani 1 1 d . . .
H20A H 0.1092 0.7265 0.1715 0.033 Uiso 1 1 calc R . .
C3 C 0.4609(4) 0.6984(4) 0.4739(2) 0.0374(9) Uani 1 1 d . . .
C13 C 0.6337(4) 0.8163(3) 0.2747(2) 0.0320(8) Uani 1 1 d . . .
C28 C 0.2273(4) 0.9202(3) 0.2439(2) 0.0305(8) Uani 1 1 d . . .
C21 C 0.0688(4) 0.5298(3) 0.1787(2) 0.0286(8) Uani 1 1 d . . .
C26 C 0.1028(4) 0.4667(3) 0.0970(2) 0.0340(9) Uani 1 1 d . . .
H26A H 0.1849 0.4842 0.0758 0.041 Uiso 1 1 calc R . .
O11 O 0.4803(3) 0.9974(2) 0.40669(19) 0.0523(8) Uani 1 1 d . . .
C1 C 0.1155(4) 0.7907(4) 0.4454(2) 0.0381(9) Uani 1 1 d . . .
C6 C 0.4567(4) 0.4331(3) 0.2065(2) 0.0321(9) Uani 1 1 d . . .
C31 C 0.1835(4) 1.1253(3) 0.2144(3) 0.0422(10) Uani 1 1 d . . .
H31A H 0.1676 1.1938 0.2048 0.051 Uiso 1 1 calc R . .
C29 C 0.2209(4) 0.9219(3) 0.1629(2) 0.0393(9) Uani 1 1 d . . .
H29A H 0.2325 0.8542 0.1180 0.047 Uiso 1 1 calc R . .
O8 O 0.1914(4) 1.0162(3) 0.0663(2) 0.0698(10) Uani 1 1 d . . .
C25 C 0.0128(4) 0.3774(3) 0.0476(2) 0.0364(9) Uani 1 1 d . . .
C15 C 0.8712(4) 0.8791(4) 0.3020(3) 0.0467(11) Uani 1 1 d . . .
H15A H 0.9555 0.8738 0.3253 0.056 Uiso 1 1 calc R . .
C33 C 0.2147(4) 1.0231(3) 0.3108(2) 0.0356(9) Uani 1 1 d . . .
H33A H 0.2207 1.0235 0.3654 0.043 Uiso 1 1 calc R . .
C16 C 0.8573(4) 0.9574(4) 0.2605(3) 0.0444(10) Uani 1 1 d . . .
H16A H 0.9320 1.0053 0.2564 0.053 Uiso 1 1 calc R . .
O6 O 0.7090(3) 1.0355(3) 0.1812(3) 0.0742(11) Uani 1 1 d . . .
C18 C 0.6196(4) 0.8946(4) 0.2336(3) 0.0434(10) Uani 1 1 d . . .
H18A H 0.5349 0.9010 0.2113 0.052 Uiso 1 1 calc R . .
C14 C 0.7594(4) 0.8080(4) 0.3090(3) 0.0412(10) Uani 1 1 d . . .
H14A H 0.7692 0.7551 0.3367 0.049 Uiso 1 1 calc R . .
C32 C 0.1933(4) 1.1240(3) 0.2953(3) 0.0413(10) Uani 1 1 d . . .
H32A H 0.1852 1.1926 0.3400 0.050 Uiso 1 1 calc R . .
C30 C 0.1974(4) 1.0244(4) 0.1484(3) 0.0424(10) Uani 1 1 d . . .
C11 C 0.4770(4) 0.4014(4) 0.1212(3) 0.0421(10) Uani 1 1 d . . .
H11B H 0.4692 0.4560 0.0949 0.051 Uiso 1 1 calc R . .
C7 C 0.4657(4) 0.3524(4) 0.2458(3) 0.0452(10) Uani 1 1 d . . .
H7A H 0.4519 0.3727 0.3029 0.054 Uiso 1 1 calc R . .
C17 C 0.7325(4) 0.9645(4) 0.2253(3) 0.0435(10) Uani 1 1 d . . .
C22 C -0.0532(4) 0.5046(3) 0.2106(3) 0.0401(10) Uani 1 1 d . . .
H22A H -0.0756 0.5466 0.2650 0.048 Uiso 1 1 calc R . .
C4 C 0.5378(5) 0.6951(4) 0.5493(3) 0.0609(14) Uani 1 1 d . . .
H4A H 0.5198 0.6206 0.5554 0.091 Uiso 1 1 calc R . .
H4B H 0.5093 0.7550 0.5982 0.091 Uiso 1 1 calc R . .
H4C H 0.6338 0.7075 0.5427 0.091 Uiso 1 1 calc R . .
C24 C -0.1091(4) 0.3524(4) 0.0794(3) 0.0445(10) Uani 1 1 d . . .
H24A H -0.1694 0.2927 0.0464 0.053 Uiso 1 1 calc R . .
C10 C 0.5086(5) 0.2893(4) 0.0747(3) 0.0529(12) Uani 1 1 d . . .
C23 C -0.1416(4) 0.4156(4) 0.1600(3) 0.0460(11) Uani 1 1 d . . .
H23A H -0.2242 0.3983 0.1809 0.055 Uiso 1 1 calc R . .
C8 C 0.4961(4) 0.2392(4) 0.1982(4) 0.0597(14) Uani 1 1 d . . .
H8A H 0.5020 0.1837 0.2239 0.072 Uiso 1 1 calc R . .
C2 C 0.0016(5) 0.8357(4) 0.5040(3) 0.0548(12) Uani 1 1 d . . .
H2A H -0.0598 0.7719 0.5041 0.082 Uiso 1 1 calc R . .
H2B H -0.0470 0.8890 0.4858 0.082 Uiso 1 1 calc R . .
H2C H 0.0389 0.8751 0.5595 0.082 Uiso 1 1 calc R . .
C9 C 0.5176(5) 0.2088(4) 0.1135(4) 0.0616(14) Uani 1 1 d . . .
H9A H 0.5382 0.1333 0.0827 0.074 Uiso 1 1 calc R . .
C34 C 0.1609(6) 1.1169(4) 0.0471(3) 0.0729(16) Uani 1 1 d . . .
H34A H 0.1596 1.0989 -0.0124 0.109 Uiso 1 1 calc R . .
H34B H 0.2292 1.1785 0.0727 0.109 Uiso 1 1 calc R . .
H34C H 0.0732 1.1411 0.0682 0.109 Uiso 1 1 calc R . .
C19 C 0.8238(5) 1.1025(5) 0.1651(4) 0.0774(18) Uani 1 1 d . . .
H19A H 0.7934 1.1490 0.1339 0.116 Uiso 1 1 calc R . .
H19B H 0.8890 1.0510 0.1336 0.116 Uiso 1 1 calc R . .
H19C H 0.8655 1.1522 0.2173 0.116 Uiso 1 1 calc R . .
O7 O 0.0373(3) 0.3098(3) -0.03331(17) 0.0503(8) Uani 1 1 d . . .
O5 O 0.5332(4) 0.2523(3) -0.0089(2) 0.0828(12) Uani 1 1 d . . .
C27 C 0.1636(5) 0.3287(4) -0.0664(3) 0.0588(13) Uani 1 1 d . . .
H27A H 0.1672 0.2767 -0.1231 0.088 Uiso 1 1 calc R . .
H27B H 0.2360 0.3147 -0.0335 0.088 Uiso 1 1 calc R . .
H27C H 0.1738 0.4076 -0.0653 0.088 Uiso 1 1 calc R . .
C12 C 0.5592(7) 0.3422(6) -0.0498(4) 0.0899(19) Uani 1 1 d . . .
H12A H 0.5734 0.3043 -0.1083 0.135 Uiso 1 1 calc R . .
H12B H 0.6388 0.3911 -0.0243 0.135 Uiso 1 1 calc R . .
H12C H 0.4820 0.3887 -0.0430 0.135 Uiso 1 1 calc R . .
Cl3 Cl 0.73525(17) 0.53129(18) 0.39115(12) 0.1045(6) Uani 1 1 d . . .
Cl4 Cl 0.8093(2) 0.3029(2) 0.37949(13) 0.1265(7) Uani 1 1 d . . .
C35 C 0.8442(6) 0.4534(6) 0.4304(3) 0.093(2) Uani 1 1 d . . .
H35A H 0.8320 0.4728 0.4900 0.112 Uiso 1 1 calc R . .
H35B H 0.9381 0.4747 0.4219 0.112 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru2 0.03334(17) 0.02167(17) 0.02525(16) 0.00596(12) -0.00057(13) -0.00245(13)
Ru1 0.03086(16) 0.02168(17) 0.02539(16) 0.00740(12) 0.00096(12) -0.00233(12)
Cl1 0.0428(6) 0.0265(5) 0.0596(7) 0.0162(5) 0.0047(5) -0.0037(4)
O3 0.0481(16) 0.0296(15) 0.0315(14) 0.0121(12) -0.0069(12) -0.0058(13)
O1 0.0396(15) 0.0311(16) 0.0351(15) 0.0074(12) 0.0101(12) -0.0001(12)
O4 0.0500(17) 0.0297(15) 0.0323(15) 0.0106(12) -0.0102(13) -0.0071(13)
N4 0.0318(16) 0.0190(16) 0.0271(16) 0.0073(13) -0.0016(13) -0.0012(13)
N3 0.0304(16) 0.0231(17) 0.0246(15) 0.0051(13) -0.0003(13) -0.0033(13)
N2 0.0278(16) 0.0258(17) 0.0319(17) 0.0093(14) -0.0012(13) -0.0054(13)
O2 0.0504(17) 0.0269(15) 0.0336(15) 0.0043(12) 0.0118(13) 0.0029(13)
N1 0.0304(16) 0.0210(16) 0.0289(16) 0.0079(13) -0.0002(13) -0.0008(13)
C5 0.0307(19) 0.029(2) 0.031(2) 0.0092(16) 0.0006(16) -0.0006(16)
C20 0.0299(19) 0.028(2) 0.0249(19) 0.0088(16) 0.0004(15) 0.0019(16)
C3 0.044(2) 0.037(2) 0.030(2) 0.0116(18) -0.0013(18) 0.0005(19)
C13 0.031(2) 0.026(2) 0.036(2) 0.0082(17) 0.0033(17) -0.0035(16)
C28 0.0292(19) 0.025(2) 0.036(2) 0.0098(16) -0.0030(16) -0.0026(16)
C21 0.033(2) 0.0211(19) 0.031(2) 0.0092(15) -0.0042(16) -0.0018(15)
C26 0.036(2) 0.033(2) 0.033(2) 0.0113(17) -0.0009(17) -0.0013(17)
O11 0.069(2) 0.0260(16) 0.0551(19) 0.0056(13) 0.0057(16) -0.0052(14)
C1 0.045(2) 0.038(2) 0.030(2) 0.0089(18) 0.0057(18) 0.008(2)
C6 0.0243(18) 0.027(2) 0.043(2) 0.0093(17) -0.0012(16) 0.0008(16)
C31 0.042(2) 0.027(2) 0.061(3) 0.020(2) -0.004(2) -0.0032(18)
C29 0.050(2) 0.031(2) 0.036(2) 0.0095(18) -0.0001(19) 0.0020(19)
O8 0.119(3) 0.053(2) 0.049(2) 0.0309(17) -0.004(2) 0.012(2)
C25 0.042(2) 0.028(2) 0.035(2) 0.0077(17) -0.0095(18) -0.0030(17)
C15 0.035(2) 0.058(3) 0.050(3) 0.024(2) -0.007(2) -0.007(2)
C33 0.040(2) 0.028(2) 0.037(2) 0.0086(17) -0.0010(18) 0.0007(17)
C16 0.035(2) 0.041(3) 0.056(3) 0.016(2) 0.003(2) -0.0110(19)
O6 0.0414(18) 0.079(3) 0.136(3) 0.082(3) 0.003(2) -0.0060(17)
C18 0.030(2) 0.043(3) 0.064(3) 0.027(2) 0.001(2) 0.0005(18)
C14 0.039(2) 0.045(3) 0.043(2) 0.022(2) -0.0049(19) -0.0056(19)
C32 0.042(2) 0.024(2) 0.052(3) 0.0065(19) -0.002(2) -0.0018(18)
C30 0.047(2) 0.039(3) 0.046(3) 0.023(2) -0.005(2) -0.004(2)
C11 0.043(2) 0.037(2) 0.042(2) 0.0066(19) -0.0043(19) 0.0063(19)
C7 0.043(2) 0.039(3) 0.060(3) 0.025(2) 0.013(2) 0.008(2)
C17 0.036(2) 0.037(2) 0.063(3) 0.025(2) 0.007(2) -0.0008(18)
C22 0.037(2) 0.041(2) 0.040(2) 0.0106(19) 0.0044(18) -0.0026(18)
C4 0.081(4) 0.055(3) 0.047(3) 0.022(2) -0.027(3) -0.012(3)
C24 0.044(2) 0.033(2) 0.051(3) 0.011(2) -0.013(2) -0.0126(19)
C10 0.049(3) 0.046(3) 0.052(3) 0.001(2) -0.007(2) 0.008(2)
C23 0.033(2) 0.049(3) 0.058(3) 0.022(2) 0.001(2) -0.011(2)
C8 0.043(3) 0.038(3) 0.109(5) 0.040(3) 0.009(3) 0.007(2)
C2 0.058(3) 0.049(3) 0.054(3) 0.011(2) 0.026(2) 0.013(2)
C9 0.049(3) 0.035(3) 0.085(4) -0.002(3) 0.000(3) 0.003(2)
C34 0.101(4) 0.066(4) 0.072(4) 0.050(3) -0.010(3) 0.000(3)
C19 0.056(3) 0.079(4) 0.123(5) 0.070(4) 0.009(3) -0.012(3)
O7 0.0556(19) 0.0460(19) 0.0371(16) 0.0002(14) -0.0060(14) -0.0076(15)
O5 0.122(3) 0.063(3) 0.048(2) -0.0038(18) -0.006(2) 0.024(2)
C27 0.070(3) 0.060(3) 0.036(2) 0.001(2) 0.005(2) 0.009(3)
C12 0.096(5) 0.114(6) 0.058(4) 0.025(4) 0.010(3) 0.023(4)
Cl3 0.0805(11) 0.1410(17) 0.1126(14) 0.0670(13) 0.0294(10) 0.0218(11)
Cl4 0.1505(19) 0.1361(19) 0.0967(14) 0.0390(13) 0.0277(13) 0.0411(15)
C35 0.060(4) 0.159(7) 0.053(3) 0.029(4) 0.003(3) -0.007(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru2 N2 2.026(3) . ?
Ru2 N4 2.032(3) . ?
Ru2 O2 2.065(3) . ?
Ru2 O4 2.075(2) . ?
Ru2 Ru1 2.3219(4) . ?
Ru2 O11 2.466(3) . ?
Ru1 N3 2.033(3) . ?
Ru1 N1 2.050(3) . ?
Ru1 O3 2.080(2) . ?
Ru1 O1 2.085(3) . ?
Ru1 Cl1 2.4574(10) . ?
O3 C3 1.260(4) . ?
O1 C1 1.263(4) . ?
O4 C3 1.281(4) . ?
N4 C20 1.328(4) . ?
N4 C28 1.434(4) . ?
N3 C20 1.319(4) . ?
N3 C21 1.445(4) . ?
N2 C5 1.326(4) . ?
N2 C13 1.437(4) . ?
O2 C1 1.272(5) . ?
N1 C5 1.318(4) . ?
N1 C6 1.437(4) . ?
C3 C4 1.497(5) . ?
C13 C14 1.385(5) . ?
C13 C18 1.380(5) . ?
C28 C29 1.386(5) . ?
C28 C33 1.394(5) . ?
C21 C22 1.382(5) . ?
C21 C26 1.396(5) . ?
C26 C25 1.390(5) . ?
C1 C2 1.507(5) . ?
C6 C7 1.376(5) . ?
C6 C11 1.389(5) . ?
C31 C30 1.373(6) . ?
C31 C32 1.385(6) . ?
C29 C30 1.392(5) . ?
O8 C30 1.367(5) . ?
O8 C34 1.427(5) . ?
C25 O7 1.376(5) . ?
C25 C24 1.379(6) . ?
C15 C14 1.393(5) . ?
C15 C16 1.383(6) . ?
C33 C32 1.377(5) . ?
C16 C17 1.380(6) . ?
O6 C17 1.356(5) . ?
O6 C19 1.439(5) . ?
C18 C17 1.399(5) . ?
C11 C10 1.387(6) . ?
C7 C8 1.399(6) . ?
C22 C23 1.386(5) . ?
C24 C23 1.377(6) . ?
C10 O5 1.366(6) . ?
C10 C9 1.368(7) . ?
C8 C9 1.383(7) . ?
O7 C27 1.407(5) . ?
O5 C12 1.503(7) . ?
Cl3 C35 1.744(6) . ?
Cl4 C35 1.761(7) . ?