#------------------------------------------------------------------------------
#$Date: 2011-01-03 14:48:23 +0200 (Mon, 03 Jan 2011) $
#$Revision: 5312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4300000.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_4300000
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2000
_chemical_formula_sum            'C46 H42 Cl4 N12 O21 Ru2'
_chemical_formula_weight         1442.86
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.17(3)
_cell_angle_beta                 99.62(3)
_cell_angle_gamma                100.51(3)
_cell_formula_units_Z            1
_cell_length_a                   8.484(2)
_cell_length_b                   10.910(2)
_cell_length_c                   16.026(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1371.1(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      0.05
_refine_ls_R_factor_obs          0.0496
_refine_ls_wR_factor_obs         0.1264
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0320(5) 0.0377(3) 0.0323(2) 0.0043(2) 0.0104(2) 0.0157(2)
C1 0.030(5) 0.037(3) 0.036(3) 0.012(2) 0.006(3) 0.016(3)
C2 0.024(5) 0.035(3) 0.035(3) 0.011(2) 0.010(3) 0.013(3)
C3 0.026(5) 0.034(3) 0.033(3) 0.010(2) 0.010(3) 0.012(3)
O1 0.047(4) 0.067(3) 0.042(2) 0.008(2) 0.003(2) 0.039(2)
N1A 0.034(5) 0.039(3) 0.045(3) 0.007(2) 0.011(3) 0.013(2)
C10A 0.034(6) 0.047(3) 0.053(4) 0.014(3) 0.016(3) 0.012(3)
C11A 0.065(7) 0.060(4) 0.064(4) 0.024(3) 0.024(4) 0.014(4)
C12A 0.086(9) 0.063(5) 0.066(5) 0.031(4) 0.012(5) 0.015(5)
C13A 0.064(8) 0.051(4) 0.066(4) 0.016(3) 0.003(4) 0.023(4)
C14A 0.040(6) 0.040(3) 0.051(4) 0.004(3) 0.002(3) 0.022(3)
N2A 0.021(5) 0.051(3) 0.043(3) -0.001(2) 0.010(3) 0.019(3)
C20A 0.025(6) 0.073(4) 0.052(4) -0.004(3) 0.015(4) 0.021(4)
C21A 0.034(7) 0.102(7) 0.059(4) -0.004(4) 0.023(4) 0.031(5)
C22A 0.067(9) 0.067(5) 0.082(6) -0.012(4) -0.005(5) 0.046(5)
C23A 0.056(8) 0.065(5) 0.088(6) 0.009(4) 0.018(5) 0.033(5)
C24A 0.031(6) 0.044(3) 0.053(4) -0.001(3) -0.001(3) 0.019(3)
N3A 0.040(4) 0.059(3) 0.034(2) 0.000(2) 0.011(2) 0.019(3)
C30A 0.045(6) 0.072(5) 0.051(4) -0.009(3) 0.012(4) 0.010(4)
C31A 0.053(7) 0.105(7) 0.057(5) -0.009(4) -0.001(4) -0.001(5)
C32A 0.079(9) 0.161(10) 0.042(4) -0.002(6) -0.005(5) 0.019(7)
C33A 0.088(9) 0.126(8) 0.044(4) 0.016(5) 0.003(5) 0.019(7)
C34A 0.054(6) 0.079(5) 0.042(3) 0.013(3) 0.015(3) 0.026(4)
N4A 0.051(5) 0.046(3) 0.039(3) 0.007(2) 0.018(3) 0.016(3)
C40A 0.066(7) 0.048(4) 0.052(4) 0.006(3) 0.026(4) 0.008(4)
C41A 0.094(8) 0.061(5) 0.076(5) 0.019(4) 0.029(5) 0.000(5)
C42A 0.131(11) 0.090(7) 0.088(7) 0.045(6) 0.040(7) 0.014(7)
C43A 0.106(9) 0.104(7) 0.060(5) 0.040(5) 0.017(5) 0.007(6)
C44A 0.063(7) 0.069(4) 0.046(4) 0.018(3) 0.024(4) 0.025(4)
N5A 0.027(4) 0.035(2) 0.038(2) 0.009(2) 0.012(2) 0.015(2)
N6A 0.022(4) 0.041(2) 0.036(2) 0.008(2) 0.007(2) 0.016(2)
Cl1 0.164(4) 0.149(3) 0.068(2) 0.016(2) 0.022(2) -0.058(3)
O10 0.377(21) 0.231(13) 0.087(6) -0.029(7) 0.030(9) -0.125(14)
O11 0.143(14) 0.272(19) 0.535(35) 0.129(21) 0.107(17) 0.066(13)
O12 0.528(26) 0.141(8) 0.088(6) 0.036(6) 0.086(10) -0.059(12)
O13 0.157(9) 0.188(9) 0.132(7) 0.065(6) 0.048(6) -0.044(7)
Cl2 0.046(2) 0.0557(10) 0.0634(10) 0.0130(8) 0.0163(10) 0.0125(9)
O20 0.074(13) 0.107(11) 0.147(15) 0.054(11) 0.006(11) 0.037(9)
O21 0.048(5) 0.092(4) 0.129(5) 0.039(4) -0.014(4) 0.016(3)
O22 0.169(26) 0.143(18) 0.190(22) 0.059(16) 0.116(20) -0.009(16)
O23 0.102(15) 0.136(19) 0.081(10) -0.064(12) -0.018(11) 0.050(14)
O60 0.103(6) 0.114(5) 0.125(6) 0.057(5) 0.013(5) 0.033(4)
O50 0.388(28) 0.239(17) 0.555(36) 0.214(22) 0.253(27) 0.112(18)
O20A 0.050(12) 0.135(14) 0.067(8) -0.011(8) 0.020(7) 0.056(10)
O23A 0.103(15) 0.213(21) 0.104(12) 0.087(14) 0.015(10) -0.037(15)
O22A 0.115(21) 0.049(8) 0.335(37) 0.017(17) 0.087(24) 0.005(10)
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru1 Ru -0.08657(7) 0.27366(4) 0.19607(3) 0.0338(2) Uani 1 d . .
C1 C 0.1493(8) -0.0086(5) 0.0636(4) 0.033(2) Uani 1 d . .
C2 C 0.0458(8) 0.0839(5) 0.0902(3) 0.0299(15) Uani 1 d . .
C3 C -0.1007(8) 0.0888(5) 0.0311(3) 0.0298(15) Uani 1 d . .
O1 O 0.2623(6) -0.0204(4) 0.1155(3) 0.0512(13) Uani 1 d . .
N1A N 0.0110(8) 0.4294(4) 0.1552(3) 0.0396(15) Uani 1 d . .
C10A C 0.1416(10) 0.4392(6) 0.1190(4) 0.044(2) Uani 1 d . .
H10B H 0.1984(10) 0.3700(6) 0.1106(4) 0.080 Uiso 1 d R .
C11A C 0.2052(11) 0.5464(7) 0.0949(5) 0.061(2) Uani 1 d . .
H11B H 0.3000(11) 0.5536(7) 0.0695(5) 0.080 Uiso 1 d R .
C12A C 0.1253(13) 0.6457(7) 0.1048(5) 0.070(3) Uani 1 d . .
H12B H 0.1634(13) 0.7220(7) 0.0878(5) 0.080 Uiso 1 d R .
C13A C -0.0144(12) 0.6351(7) 0.1372(5) 0.061(2) Uani 1 d . .
H13B H -0.0712(12) 0.7043(7) 0.1456(5) 0.080 Uiso 1 d R .
C14A C -0.0706(10) 0.5270(6) 0.1632(4) 0.045(2) Uani 1 d . .
N2A N -0.2556(7) 0.3893(5) 0.2160(3) 0.0394(15) Uani 1 d . .
C20A C -0.3866(10) 0.3636(7) 0.2495(4) 0.052(2) Uani 1 d . .
H20B H -0.4170(10) 0.2822(7) 0.2619(4) 0.080 Uiso 1 d R .
C21A C -0.4800(11) 0.4538(9) 0.2703(5) 0.067(2) Uani 1 d . .
H21B H -0.5737(11) 0.4367(9) 0.2954(5) 0.080 Uiso 1 d R .
C22A C -0.4369(14) 0.5721(8) 0.2569(6) 0.078(3) Uani 1 d . .
H22B H -0.5001(14) 0.6364(8) 0.2697(6) 0.080 Uiso 1 d R .
C23A C -0.3031(13) 0.6003(8) 0.2217(6) 0.070(3) Uani 1 d . .
H23B H -0.2727(13) 0.6818(8) 0.2092(6) 0.080 Uiso 1 d R .
C24A C -0.2163(10) 0.5070(6) 0.2009(4) 0.046(2) Uani 1 d . .
N3A N 0.0355(7) 0.3613(5) 0.3287(3) 0.0458(15) Uani 1 d . .
C30A C 0.1450(10) 0.4761(7) 0.3616(5) 0.062(2) Uani 1 d . .
H30B H 0.1663(10) 0.5257(7) 0.3215(5) 0.080 Uiso 1 d R .
C31A C 0.2358(11) 0.5197(9) 0.4486(5) 0.082(3) Uani 1 d . .
H31B H 0.3145(11) 0.6025(9) 0.4697(5) 0.080 Uiso 1 d R .
C32A C 0.2030(13) 0.4456(12) 0.5021(6) 0.104(4) Uani 1 d . .
H32B H 0.2605(13) 0.4788(12) 0.5633(6) 0.080 Uiso 1 d R .
C33A C 0.0861(13) 0.3248(10) 0.4702(5) 0.090(3) Uani 1 d . .
H33B H 0.0649(13) 0.2752(10) 0.5103(5) 0.080 Uiso 1 d R .
C34A C 0.0028(10) 0.2855(7) 0.3826(4) 0.058(2) Uani 1 d . .
N4A N -0.1953(7) 0.1441(5) 0.2550(3) 0.0446(15) Uani 1 d . .
C40A C -0.3238(10) 0.0409(6) 0.2142(4) 0.057(2) Uani 1 d . .
H40B H -0.3746(10) 0.0212(6) 0.1526(4) 0.080 Uiso 1 d R .
C41A C -0.3904(13) -0.0430(8) 0.2576(6) 0.078(3) Uani 1 d . .
H41B H -0.4754(13) -0.1212(8) 0.2284(6) 0.080 Uiso 1 d R .
C42A C -0.3219(15) -0.0209(10) 0.3446(7) 0.100(4) Uani 1 d . .
H42B H -0.3562(15) -0.0794(10) 0.3771(7) 0.080 Uiso 1 d R .
C43A C -0.1915(14) 0.0842(10) 0.3881(6) 0.089(3) Uani 1 d . .
H43B H -0.1408(14) 0.1039(10) 0.4498(6) 0.080 Uiso 1 d R .
C44A C -0.1294(10) 0.1672(7) 0.3425(4) 0.056(2) Uani 1 d . .
N5A N -0.1825(7) 0.1674(4) 0.0681(3) 0.0322(12) Uani 1 d . .
H5AA H -0.2827(7) 0.1716(4) 0.0414(3) 0.080 Uiso 1 d R .
N6A N 0.0732(6) 0.1643(4) 0.1694(3) 0.0324(13) Uani 1 d . .
H6AA H 0.1658(6) 0.1760(4) 0.2102(3) 0.080 Uiso 1 d R .
Cl1 Cl 0.1834(6) 0.8621(4) 0.3563(2) 0.144(2) Uani 1 d . .
O10 O 0.2466(21) 0.9738(13) 0.4295(6) 0.276(9) Uani 1 d . .
O11 O 0.2915(19) 0.7684(19) 0.3369(16) 0.309(11) Uani 1 d . .
O12 O 0.1526(23) 0.9108(10) 0.2854(6) 0.269(9) Uani 1 d . .
O13 O 0.0426(13) 0.7855(10) 0.3667(6) 0.165(4) Uani 1 d . .
Cl2 Cl 0.4011(3) 0.2405(2) -0.01194(12) 0.0556(6) Uani 1 d . .
O20 O 0.4653(21) 0.1329(15) 0.0038(15) 0.107(5) Uani 0.50 d P .
O21 O 0.2337(8) 0.1833(6) -0.0519(5) 0.093(2) Uani 1 d . .
O22 O 0.4624(34) 0.2618(22) -0.0846(16) 0.163(10) Uani 0.50 d P .
O23 O 0.4500(28) 0.3469(24) 0.0605(11) 0.127(11) Uani 0.50 d P .
O60 O 0.3480(10) 0.1763(7) 0.3175(5) 0.110(2) Uani 1 d . .
O50 O 0.4377(27) 0.1913(16) 0.4939(16) 0.352(12) Uani 1 d . .
O20A O 0.5255(20) 0.2003(19) -0.0473(9) 0.087(5) Uani 0.50 d P .
O23A O 0.4119(23) 0.2186(29) 0.0719(13) 0.143(8) Uani 0.50 d P .
O22A O 0.4192(30) 0.3708(16) 0.0007(24) 0.172(12) Uani 0.50 d P .
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 N6A 1.990(5) . ?
Ru1 N5A 2.016(4) . ?
Ru1 N1A 2.062(5) . ?
Ru1 N4A 2.063(5) . ?
Ru1 N3A 2.085(5) . ?
Ru1 N2A 2.087(6) . ?
C1 O1 1.209(7) . ?
C1 C2 1.481(8) . ?
C1 C3 1.484(7) 2 ?
C2 N6A 1.295(7) . ?
C2 C3 1.450(8) . ?
C3 N5A 1.287(7) . ?
C3 C1 1.484(7) 2 ?
N1A C10A 1.335(9) . ?
N1A C14A 1.362(8) . ?
C10A C11A 1.372(9) . ?
C11A C12A 1.368(11) . ?
C12A C13A 1.370(12) . ?
C13A C14A 1.382(10) . ?
C14A C24A 1.470(10) . ?
N2A C20A 1.328(9) . ?
N2A C24A 1.361(8) . ?
C20A C21A 1.381(11) . ?
C21A C22A 1.358(13) . ?
C22A C23A 1.371(13) . ?
C23A C24A 1.367(11) . ?
N3A C30A 1.332(9) . ?
N3A C34A 1.370(9) . ?
C30A C31A 1.387(10) . ?
C31A C32A 1.352(13) . ?
C32A C33A 1.408(14) . ?
C33A C34A 1.378(10) . ?
C34A C44A 1.461(11) . ?
N4A C40A 1.346(9) . ?
N4A C44A 1.359(8) . ?
C40A C41A 1.384(10) . ?
C41A C42A 1.357(13) . ?
C42A C43A 1.373(13) . ?
C43A C44A 1.389(11) . ?
Cl1 O13 1.389(9) . ?
Cl1 O10 1.397(10) . ?
Cl1 O12 1.382(11) . ?
Cl1 O11 1.50(2) . ?
Cl2 O23 1.352(14) . ?
Cl2 O22A 1.36(2) . ?
Cl2 O20A 1.366(14) . ?
Cl2 O21 1.407(6) . ?
Cl2 O22 1.41(2) . ?
Cl2 O23A 1.417(14) . ?
Cl2 O20 1.442(14) . ?
O20 O20A 1.34(2) . ?
O20 O23A 1.43(3) . ?
O22 O20A 1.15(3) . ?
O22 O22A 1.70(3) . ?
O23 O22A 1.06(3) . ?
O23 O23A 1.45(3) . ?