#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4060526.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_4060526
_journal_name_full  'Organometallics'
_journal_year       2005
loop_
_publ_author_name
  'Ren, Tong'
_chemical_formula_sum   'C47 H48 Cl N6 O9 Ru2'
_chemical_formula_weight  1078.50
_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  13.1726(10)
_cell_length_b  15.3578(11)
_cell_length_c  16.8018(13)
_cell_angle_alpha  116.4260(10)
_cell_angle_beta  107.2840(10)
_cell_angle_gamma  96.2070(10)
_cell_volume  2789.2(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  300(2)
_exptl_crystal_density_diffrn  1.284
_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
Ru1 Ru 0.87078(4) 0.31173(4) 0.18981(4) 0.04124(19) Uani 1 1 d . . .
Ru2 Ru 1.04141(4) 0.30765(4) 0.17756(4) 0.04308(19) Uani 1 1 d . . .
Cl Cl 0.69250(13) 0.30250(14) 0.20094(13) 0.0521(4) Uani 1 1 d . . .
N1 N 0.9389(4) 0.3189(4) 0.3225(4) 0.0451(13) Uani 1 1 d . . .
N2 N 1.0988(4) 0.2957(4) 0.2987(4) 0.0483(14) Uani 1 1 d . . .
N3 N 0.8088(4) 0.2912(4) 0.0501(4) 0.0457(13) Uani 1 1 d . . .
N4 N 0.9852(4) 0.3128(4) 0.0517(4) 0.0442(13) Uani 1 1 d . . .
N5 N 0.9220(4) 0.4677(4) 0.2543(4) 0.0449(13) Uani 1 1 d . . .
N6 N 1.0961(4) 0.4600(4) 0.2511(4) 0.0457(13) Uani 1 1 d . . .
C1 C 0.8929(6) 0.1064(6) 0.0873(5) 0.0564(19) Uani 1 1 d . . .
C2 C 0.8561(8) -0.0037(6) 0.0318(7) 0.090(3) Uani 1 1 d . . .
H2A H 0.7851 -0.0272 0.0312 0.135 Uiso 1 1 calc R . .
H2B H 0.9087 -0.0303 0.0607 0.135 Uiso 1 1 calc R . .
H2C H 0.8501 -0.0263 -0.0331 0.135 Uiso 1 1 calc R . .
C3 C 1.0353(5) 0.3033(5) 0.3482(5) 0.0443(16) Uani 1 1 d . . .
H3A H 1.0604 0.2972 0.4030 0.053 Uiso 1 1 calc R . .
C4 C 0.8750(5) 0.3197(6) 0.3802(5) 0.0489(17) Uani 1 1 d . . .
C5 C 0.8405(7) 0.2340(7) 0.3821(6) 0.066(2) Uani 1 1 d . . .
H5A H 0.8562 0.1748 0.3458 0.080 Uiso 1 1 calc R . .
C6 C 0.7818(8) 0.2359(8) 0.4385(7) 0.081(3) Uani 1 1 d . . .
C7 C 0.7600(7) 0.3220(8) 0.4920(6) 0.074(3) Uani 1 1 d . . .
H7A H 0.7210 0.3227 0.5302 0.089 Uiso 1 1 calc R . .
C8 C 0.7943(7) 0.4067(8) 0.4905(6) 0.074(2) Uani 1 1 d . . .
H8A H 0.7787 0.4654 0.5281 0.089 Uiso 1 1 calc R . .
C9 C 0.8520(6) 0.4090(6) 0.4346(6) 0.063(2) Uani 1 1 d . . .
H9A H 0.8746 0.4677 0.4333 0.076 Uiso 1 1 calc R . .
C10 C 0.730(3) 0.1553(18) 0.513(2) 0.42(2) Uani 1 1 d . . .
H10A H 0.7094 0.0897 0.5063 0.637 Uiso 1 1 calc R . .
H10B H 0.6703 0.1858 0.5172 0.637 Uiso 1 1 calc R . .
H10C H 0.7950 0.1973 0.5709 0.637 Uiso 1 1 calc R . .
C11 C 1.2031(5) 0.2769(6) 0.3298(5) 0.0512(18) Uani 1 1 d . . .
C12 C 1.2431(6) 0.2220(6) 0.2604(6) 0.059(2) Uani 1 1 d . . .
H12A H 1.2006 0.1959 0.1954 0.071 Uiso 1 1 calc R . .
C13 C 1.3444(7) 0.2067(7) 0.2878(7) 0.071(2) Uani 1 1 d . . .
C14 C 1.4088(7) 0.2429(8) 0.3841(8) 0.083(3) Uani 1 1 d . . .
H14A H 1.4779 0.2317 0.4018 0.100 Uiso 1 1 calc R . .
C15 C 1.3688(7) 0.2954(8) 0.4531(7) 0.087(3) Uani 1 1 d . . .
H15A H 1.4099 0.3182 0.5176 0.105 Uiso 1 1 calc R . .
C16 C 1.2665(6) 0.3145(7) 0.4261(6) 0.069(2) Uani 1 1 d . . .
H16A H 1.2410 0.3525 0.4730 0.083 Uiso 1 1 calc R . .
C17 C 1.4869(10) 0.1434(12) 0.2360(10) 0.156(6) Uani 1 1 d . . .
H17A H 1.4981 0.1059 0.1774 0.234 Uiso 1 1 calc R . .
H17B H 1.4960 0.1075 0.2708 0.234 Uiso 1 1 calc R . .
H17C H 1.5401 0.2090 0.2749 0.234 Uiso 1 1 calc R . .
C18 C 0.8780(5) 0.2983(5) 0.0103(5) 0.0486(17) Uani 1 1 d . . .
H18A H 0.8506 0.2930 -0.0499 0.058 Uiso 1 1 calc R . .
C19 C 0.6940(5) 0.2610(6) -0.0112(5) 0.0485(17) Uani 1 1 d . . .
C20 C 0.6237(5) 0.1774(6) -0.0266(5) 0.0517(17) Uani 1 1 d . . .
H20A H 0.6499 0.1415 0.0035 0.062 Uiso 1 1 calc R . .
C21 C 0.5118(6) 0.1462(6) -0.0880(6) 0.062(2) Uani 1 1 d . . .
C22 C 0.4737(6) 0.1990(7) -0.1330(6) 0.072(2) Uani 1 1 d . . .
H22A H 0.4000 0.1773 -0.1749 0.087 Uiso 1 1 calc R . .
C23 C 0.5436(7) 0.2837(7) -0.1166(6) 0.074(2) Uani 1 1 d . . .
H23A H 0.5174 0.3201 -0.1462 0.088 Uiso 1 1 calc R . .
C24 C 0.6546(6) 0.3145(6) -0.0547(6) 0.0575(19) Uani 1 1 d . . .
H24A H 0.7024 0.3720 -0.0429 0.069 Uiso 1 1 calc R . .
C25 C 0.3322(12) 0.0164(15) -0.1684(14) 0.234(10) Uani 1 1 d . . .
H25A H 0.2985 -0.0404 -0.1657 0.351 Uiso 1 1 calc R . .
H25B H 0.3327 -0.0063 -0.2315 0.351 Uiso 1 1 calc R . .
H25C H 0.2908 0.0652 -0.1550 0.351 Uiso 1 1 calc R . .
C26 C 1.0585(5) 0.3287(5) 0.0097(5) 0.0492(17) Uani 1 1 d . . .
C27 C 1.1551(6) 0.3004(6) 0.0267(5) 0.0551(19) Uani 1 1 d . . .
H27A H 1.1698 0.2690 0.0634 0.066 Uiso 1 1 calc R . .
C28 C 1.2316(6) 0.3192(7) -0.0114(6) 0.068(2) Uani 1 1 d . . .
C29 C 1.2109(8) 0.3634(8) -0.0644(7) 0.093(3) Uani 1 1 d . . .
H29A H 1.2612 0.3741 -0.0902 0.111 Uiso 1 1 calc R . .
C30 C 1.1161(7) 0.3935(9) -0.0817(7) 0.097(3) Uani 1 1 d . . .
H30A H 1.1028 0.4248 -0.1186 0.117 Uiso 1 1 calc R . .
C31 C 1.0395(7) 0.3770(7) -0.0437(6) 0.073(2) Uani 1 1 d . . .
H31A H 0.9759 0.3985 -0.0543 0.087 Uiso 1 1 calc R . .
C32 C 1.3629(8) 0.2604(8) 0.0684(8) 0.096(3) Uani 1 1 d . . .
H32A H 1.4306 0.2428 0.0681 0.144 Uiso 1 1 calc R . .
H32B H 1.3075 0.2024 0.0517 0.144 Uiso 1 1 calc R . .
H32C H 1.3755 0.3144 0.1315 0.144 Uiso 1 1 calc R . .
C33 C 1.0245(5) 0.5121(5) 0.2730(5) 0.0461(16) Uani 1 1 d . . .
H33A H 1.0476 0.5823 0.3026 0.055 Uiso 1 1 calc R . .
C34 C 0.8598(6) 0.5380(5) 0.2841(5) 0.0474(16) Uani 1 1 d . . .
C35 C 0.7563(6) 0.5219(6) 0.2199(6) 0.0526(18) Uani 1 1 d . . .
H35A H 0.7256 0.4643 0.1590 0.063 Uiso 1 1 calc R . .
C36 C 0.6982(6) 0.5935(6) 0.2480(6) 0.059(2) Uani 1 1 d . . .
C37 C 0.7463(7) 0.6814(6) 0.3391(7) 0.069(2) Uani 1 1 d . . .
H37A H 0.7073 0.7291 0.3565 0.083 Uiso 1 1 calc R . .
C38 C 0.8491(7) 0.6984(7) 0.4028(7) 0.072(2) Uani 1 1 d . . .
H38A H 0.8810 0.7574 0.4626 0.086 Uiso 1 1 calc R . .
C39 C 0.9050(6) 0.6250(6) 0.3757(6) 0.060(2) Uani 1 1 d . . .
H39A H 0.9738 0.6339 0.4193 0.072 Uiso 1 1 calc R . .
C40 C 0.5310(8) 0.4860(9) 0.1145(8) 0.117(4) Uani 1 1 d . . .
H40A H 0.4612 0.4900 0.0792 0.175 Uiso 1 1 calc R . .
H40B H 0.5186 0.4432 0.1404 0.175 Uiso 1 1 calc R . .
H40C H 0.5687 0.4581 0.0721 0.175 Uiso 1 1 calc R . .
C41 C 1.1992(5) 0.5126(5) 0.2597(5) 0.0501(17) Uani 1 1 d . . .
C42 C 1.2937(5) 0.4870(6) 0.2901(5) 0.0549(19) Uani 1 1 d . . .
H42A H 1.2927 0.4371 0.3071 0.066 Uiso 1 1 calc R . .
C43 C 1.3925(6) 0.5382(7) 0.2947(6) 0.068(2) Uani 1 1 d . . .
C44 C 1.3967(7) 0.6164(7) 0.2756(7) 0.079(3) Uani 1 1 d . . .
H44A H 1.4633 0.6513 0.2815 0.094 Uiso 1 1 calc R . .
C45 C 1.3030(8) 0.6420(8) 0.2481(7) 0.084(3) Uani 1 1 d . . .
H45A H 1.3053 0.6958 0.2364 0.101 Uiso 1 1 calc R . .
C46 C 1.2038(6) 0.5888(7) 0.2372(6) 0.066(2) Uani 1 1 d . . .
H46A H 1.1390 0.6045 0.2143 0.079 Uiso 1 1 calc R . .
C47 C 1.4959(7) 0.4425(8) 0.3482(8) 0.098(3) Uani 1 1 d . . .
H47A H 1.5700 0.4363 0.3652 0.146 Uiso 1 1 calc R . .
H47B H 1.4458 0.3788 0.2952 0.146 Uiso 1 1 calc R . .
H47C H 1.4752 0.4615 0.4026 0.146 Uiso 1 1 calc R . .
O1 O 0.8320(4) 0.1546(3) 0.1250(4) 0.0518(12) Uani 1 1 d . . .
O2 O 0.9872(4) 0.1507(4) 0.0955(4) 0.0540(12) Uani 1 1 d . . .
O3 O 0.4443(4) 0.0623(5) -0.0977(5) 0.095(2) Uani 1 1 d . . .
O4 O 1.3269(5) 0.2918(6) 0.0014(5) 0.097(2) Uani 1 1 d . . .
O5 O 0.5975(5) 0.5855(5) 0.1917(5) 0.0865(18) Uani 1 1 d . . .
O6 O 1.4910(4) 0.5173(5) 0.3214(5) 0.090(2) Uani 1 1 d . . .
O7 O 0.7507(8) 0.1458(7) 0.4367(7) 0.148(4) Uani 1 1 d . . .
O8 O 1.3776(5) 0.1551(6) 0.2133(5) 0.103(2) Uani 1 1 d . . .
O10 O 0.955(3) 0.0639(18) 0.729(2) 0.90(5) Uani 1 1 d . . .
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
Ru1 0.0315(3) 0.0551(4) 0.0370(3) 0.0200(3) 0.0177(2) 0.0139(2)
Ru2 0.0336(3) 0.0565(4) 0.0374(3) 0.0191(3) 0.0181(2) 0.0145(2)
Cl 0.0341(8) 0.0756(13) 0.0491(10) 0.0294(10) 0.0221(8) 0.0168(8)
N1 0.039(3) 0.056(4) 0.039(3) 0.019(3) 0.021(3) 0.016(3)
N2 0.041(3) 0.065(4) 0.044(3) 0.029(3) 0.019(3) 0.021(3)
N3 0.033(3) 0.065(4) 0.040(3) 0.025(3) 0.017(2) 0.013(3)
N4 0.038(3) 0.057(4) 0.039(3) 0.024(3) 0.018(3) 0.011(3)
N5 0.032(3) 0.061(4) 0.042(3) 0.023(3) 0.016(2) 0.017(3)
N6 0.034(3) 0.055(4) 0.047(4) 0.024(3) 0.018(3) 0.010(3)
C1 0.055(5) 0.053(5) 0.052(5) 0.016(4) 0.024(4) 0.016(4)
C2 0.091(7) 0.060(6) 0.100(8) 0.016(5) 0.051(6) 0.016(5)
C3 0.037(4) 0.056(4) 0.043(4) 0.025(4) 0.019(3) 0.017(3)
C4 0.037(4) 0.069(5) 0.040(4) 0.025(4) 0.017(3) 0.018(3)
C5 0.074(5) 0.072(6) 0.055(5) 0.030(5) 0.034(4) 0.015(4)
C6 0.079(6) 0.087(7) 0.066(6) 0.030(6) 0.037(5) -0.001(5)
C7 0.062(5) 0.104(8) 0.051(5) 0.029(5) 0.034(4) 0.014(5)
C8 0.061(5) 0.106(8) 0.063(6) 0.038(5) 0.037(4) 0.036(5)
C9 0.062(5) 0.082(6) 0.051(5) 0.031(5) 0.030(4) 0.030(4)
C10 0.72(7) 0.18(3) 0.33(4) 0.14(3) 0.18(4) -0.04(3)
C11 0.042(4) 0.063(5) 0.053(5) 0.031(4) 0.019(3) 0.019(3)
C12 0.048(4) 0.071(5) 0.056(5) 0.027(4) 0.022(4) 0.024(4)
C13 0.062(5) 0.075(6) 0.080(7) 0.032(5) 0.038(5) 0.033(4)
C14 0.055(5) 0.116(8) 0.091(8) 0.058(7) 0.028(5) 0.046(5)
C15 0.065(6) 0.120(8) 0.069(7) 0.047(6) 0.013(5) 0.036(5)
C16 0.058(5) 0.097(7) 0.059(5) 0.038(5) 0.029(4) 0.034(4)
C17 0.103(9) 0.235(16) 0.149(13) 0.082(12) 0.072(9) 0.121(10)
C18 0.038(4) 0.064(5) 0.041(4) 0.027(4) 0.013(3) 0.011(3)
C19 0.041(4) 0.070(5) 0.036(4) 0.025(4) 0.020(3) 0.020(3)
C20 0.042(4) 0.064(5) 0.044(4) 0.024(4) 0.017(3) 0.012(3)
C21 0.042(4) 0.079(6) 0.051(5) 0.021(4) 0.020(4) 0.012(4)
C22 0.044(4) 0.109(7) 0.060(6) 0.040(5) 0.015(4) 0.027(5)
C23 0.060(5) 0.103(7) 0.061(6) 0.045(5) 0.018(4) 0.031(5)
C24 0.054(4) 0.070(5) 0.054(5) 0.033(4) 0.025(4) 0.021(4)
C25 0.099(11) 0.30(2) 0.183(19) 0.032(17) 0.046(12) 0.037(13)
C26 0.042(4) 0.066(5) 0.041(4) 0.025(4) 0.022(3) 0.011(3)
C27 0.044(4) 0.069(5) 0.051(5) 0.025(4) 0.025(3) 0.012(3)
C28 0.048(5) 0.097(7) 0.063(6) 0.038(5) 0.031(4) 0.017(4)
C29 0.072(6) 0.147(10) 0.085(7) 0.071(7) 0.048(6) 0.020(6)
C30 0.065(6) 0.163(11) 0.094(8) 0.092(8) 0.033(5) 0.014(6)
C31 0.054(5) 0.104(7) 0.072(6) 0.053(6) 0.029(4) 0.015(4)
C32 0.064(6) 0.112(8) 0.105(9) 0.038(7) 0.048(6) 0.033(5)
C33 0.044(4) 0.055(4) 0.041(4) 0.023(4) 0.019(3) 0.015(3)
C34 0.053(4) 0.053(4) 0.051(4) 0.030(4) 0.031(4) 0.024(3)
C35 0.050(4) 0.065(5) 0.053(5) 0.030(4) 0.030(4) 0.025(4)
C36 0.048(4) 0.072(6) 0.074(6) 0.047(5) 0.027(4) 0.027(4)
C37 0.085(6) 0.063(6) 0.074(6) 0.030(5) 0.051(5) 0.037(5)
C38 0.077(6) 0.081(6) 0.073(6) 0.041(5) 0.039(5) 0.035(5)
C39 0.063(5) 0.071(6) 0.054(5) 0.033(5) 0.029(4) 0.027(4)
C40 0.065(6) 0.136(11) 0.102(9) 0.034(8) 0.013(6) 0.031(7)
C41 0.044(4) 0.057(5) 0.038(4) 0.012(4) 0.020(3) 0.010(3)
C42 0.038(4) 0.067(5) 0.053(5) 0.023(4) 0.022(3) 0.013(3)
C43 0.037(4) 0.086(6) 0.053(5) 0.014(5) 0.019(4) 0.012(4)
C44 0.054(5) 0.100(7) 0.098(8) 0.060(6) 0.037(5) 0.009(5)
C45 0.076(6) 0.105(8) 0.087(7) 0.057(6) 0.042(5) 0.014(5)
C46 0.053(5) 0.089(6) 0.070(6) 0.048(5) 0.030(4) 0.015(4)
C47 0.061(6) 0.116(9) 0.106(9) 0.059(8) 0.018(6) 0.017(5)
O1 0.045(3) 0.055(3) 0.055(3) 0.023(3) 0.026(2) 0.015(2)
O2 0.047(3) 0.054(3) 0.053(3) 0.016(3) 0.026(2) 0.013(2)
O3 0.047(3) 0.088(5) 0.089(5) 0.009(4) 0.016(3) -0.011(3)
O4 0.065(4) 0.155(7) 0.097(5) 0.068(5) 0.055(4) 0.044(4)
O5 0.065(4) 0.102(5) 0.096(5) 0.051(4) 0.029(4) 0.036(4)
O6 0.050(3) 0.118(6) 0.105(5) 0.057(5) 0.035(3) 0.020(3)
O7 0.185(8) 0.156(8) 0.130(8) 0.086(7) 0.090(7) -0.008(6)
O8 0.074(4) 0.131(6) 0.102(6) 0.041(5) 0.051(4) 0.056(4)
O10 0.99(7) 0.27(3) 0.52(5) -0.06(3) -0.47(5) 0.12(3)
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
Ru1 N5 2.068(6) . ?
Ru1 O1 2.082(5) . ?
Ru1 N1 2.088(5) . ?
Ru1 N3 2.103(5) . ?
Ru1 Ru2 2.3220(7) . ?
Ru1 Cl 2.4047(15) . ?
Ru2 N6 2.013(6) . ?
Ru2 N2 2.049(5) . ?
Ru2 N4 2.063(5) . ?
Ru2 O2 2.075(5) . ?
N1 C3 1.300(8) . ?
N1 C4 1.457(8) . ?
N2 C3 1.324(8) . ?
N2 C11 1.427(8) . ?
N3 C18 1.302(8) . ?
N3 C19 1.435(8) . ?
N4 C18 1.318(8) . ?
N4 C26 1.415(8) . ?
N5 C33 1.321(8) . ?
N5 C34 1.429(8) . ?
N6 C33 1.331(8) . ?
N6 C41 1.435(8) . ?
C1 O1 1.267(8) . ?
C1 O2 1.287(8) . ?
C1 C2 1.454(10) . ?
C4 C5 1.363(10) . ?
C4 C9 1.396(10) . ?
C5 C6 1.382(11) . ?
C6 C7 1.348(12) . ?
C6 O7 1.385(11) . ?
C7 C8 1.344(11) . ?
C8 C9 1.381(10) . ?
C10 O7 1.34(3) . ?
C11 C16 1.383(10) . ?
C11 C12 1.391(10) . ?
C12 C13 1.360(10) . ?
C13 O8 1.380(10) . ?
C13 C14 1.389(12) . ?
C14 C15 1.375(13) . ?
C15 C16 1.395(11) . ?
C17 O8 1.428(11) . ?
C19 C20 1.371(9) . ?
C19 C24 1.371(9) . ?
C20 C21 1.404(9) . ?
C21 C22 1.374(11) . ?
C21 O3 1.399(9) . ?
C22 C23 1.373(11) . ?
C23 C24 1.397(10) . ?
C25 O3 1.440(15) . ?
C26 C27 1.379(9) . ?
C26 C31 1.383(10) . ?
C27 C28 1.412(10) . ?
C28 C29 1.327(11) . ?
C28 O4 1.355(9) . ?
C29 C30 1.373(13) . ?
C30 C31 1.400(11) . ?
C32 O4 1.393(11) . ?
C34 C35 1.378(9) . ?
C34 C39 1.400(10) . ?
C35 C36 1.398(10) . ?
C36 O5 1.335(8) . ?
C36 C37 1.402(11) . ?
C37 C38 1.364(11) . ?
C38 C39 1.394(10) . ?
C40 O5 1.434(12) . ?
C41 C42 1.368(9) . ?
C41 C46 1.382(10) . ?
C42 C43 1.408(10) . ?
C43 O6 1.363(9) . ?
C43 C44 1.375(11) . ?
C44 C45 1.349(12) . ?
C45 C46 1.380(10) . ?
C47 O6 1.410(10) . ?