#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:08:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178492 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060364.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_4060364
loop_
_publ_author_name
'Lee, Hon Man '
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049070v
_journal_year                    2005
_chemical_formula_sum            'C62 H60 Cl4 N4 P4 Ru2'
_chemical_formula_weight         1328.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.846(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.096(3)
_cell_length_b                   18.891(4)
_cell_length_c                   25.927(6)
_cell_measurement_temperature    571(2)
_cell_volume                     6896(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.280
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060364
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.00221(6) 0.15599(4) 0.12601(3) 0.0349(3) Uani 1 1 d . . .
Ru2 Ru -0.06315(6) 0.03553(5) 0.21284(3) 0.0359(3) Uani 1 1 d . . .
Cl1 Cl -0.05413(19) 0.02940(13) 0.11654(10) 0.0384(6) Uani 1 1 d . . .
Cl2 Cl 0.0955(2) 0.09226(16) 0.19697(11) 0.0459(7) Uani 1 1 d . . .
Cl3 Cl -0.1188(2) 0.15837(14) 0.19312(10) 0.0421(7) Uani 1 1 d . . .
Cl10 Cl -0.408(2) -0.0126(9) 0.5061(10) 0.056(5) Uiso 0.205(4) 1 d P A 1
Cl11 Cl -0.172(3) -0.0141(15) 0.5005(13) 0.039(12) Uiso 0.11(2) 1 d P B 2
Cl12 Cl -0.2848(11) -0.0194(8) 0.4227(6) 0.027(6) Uiso 0.143(9) 1 d P C 3
Cl13 Cl -0.461(2) -0.0019(15) 0.5435(11) 0.039(11) Uiso 0.093(10) 1 d P . 4
Cl14 Cl -0.031(3) 0.057(2) 0.5123(18) 0.028(17) Uiso 0.048(9) 1 d P . 5
Cl15 Cl -0.3642(18) -0.0240(10) 0.5113(7) 0.045(7) Uiso 0.172(15) 1 d P D 6
Cl16 Cl -0.442(4) -0.015(2) 0.482(2) 0.02(2) Uiso 0.047(13) 1 d P . 7
Cl17 Cl -0.136(2) -0.0271(12) 0.4869(10) 0.057(8) Uiso 0.18(2) 1 d P E 8
N1 N -0.1351(7) 0.2658(5) 0.0813(4) 0.047(2) Uani 1 1 d . . .
N2 N -0.1352(7) 0.1732(5) 0.0333(4) 0.049(3) Uani 1 1 d . . .
N3 N 0.0054(8) 0.0623(5) 0.3235(4) 0.051(3) Uani 1 1 d . . .
N4 N -0.1447(8) 0.0747(5) 0.3155(4) 0.051(3) Uani 1 1 d . . .
P1 P 0.0646(2) 0.26276(16) 0.14911(12) 0.0464(8) Uani 1 1 d . . .
P2 P 0.0818(2) 0.14206(15) 0.05262(11) 0.0410(7) Uani 1 1 d . . .
P3 P 0.0161(2) -0.06125(16) 0.24433(12) 0.0427(7) Uani 1 1 d . . .
P4 P -0.2121(2) -0.01061(16) 0.21124(12) 0.0414(7) Uani 1 1 d . . .
C1 C -0.0950(8) 0.2012(6) 0.0782(5) 0.046(3) Uani 1 1 d . . .
C2 C -0.1990(10) 0.2789(8) 0.0414(6) 0.064(4) Uani 1 1 d . . .
H2A H -0.2353 0.3197 0.0365 0.077 Uiso 1 1 calc R . .
C3 C -0.1999(10) 0.2217(9) 0.0104(6) 0.070(4) Uani 1 1 d . . .
H3A H -0.2363 0.2156 -0.0202 0.084 Uiso 1 1 calc R . .
C4 C -0.0003(10) 0.3359(6) 0.1161(5) 0.059(3) Uani 1 1 d . . .
H4A H 0.0151 0.3806 0.1330 0.070 Uiso 1 1 calc R . .
H4B H 0.0166 0.3390 0.0804 0.070 Uiso 1 1 calc R . .
C5 C -0.1074(11) 0.3195(7) 0.1192(5) 0.067(4) Uani 1 1 d . . .
H5A H -0.1201 0.3028 0.1536 0.081 Uiso 1 1 calc R . .
H5B H -0.1442 0.3622 0.1126 0.081 Uiso 1 1 calc R . .
C6 C -0.1063(9) 0.1072(7) 0.0110(5) 0.056(3) Uani 1 1 d . . .
H6A H -0.1412 0.1005 -0.0218 0.067 Uiso 1 1 calc R . .
H6B H -0.1233 0.0688 0.0336 0.067 Uiso 1 1 calc R . .
C7 C -0.0003(9) 0.1026(6) 0.0023(4) 0.050(3) Uani 1 1 d . . .
H7A H 0.0111 0.1255 -0.0303 0.060 Uiso 1 1 calc R . .
H7B H 0.0162 0.0531 -0.0013 0.060 Uiso 1 1 calc R . .
C8 C 0.0659(9) 0.2916(7) 0.2181(5) 0.050(3) Uani 1 1 d . . .
C9 C 0.0878(12) 0.3613(8) 0.2298(6) 0.080(5) Uani 1 1 d . . .
H9A H 0.1004 0.3924 0.2032 0.096 Uiso 1 1 calc R . .
C10 C 0.0914(13) 0.3859(10) 0.2797(7) 0.092(6) Uani 1 1 d . . .
H10A H 0.1069 0.4328 0.2873 0.110 Uiso 1 1 calc R . .
C11 C 0.0708(12) 0.3380(12) 0.3188(7) 0.094(6) Uani 1 1 d . . .
H11A H 0.0716 0.3534 0.3529 0.112 Uiso 1 1 calc R . .
C12 C 0.0502(10) 0.2708(9) 0.3080(6) 0.070(4) Uani 1 1 d . . .
H12A H 0.0384 0.2395 0.3346 0.083 Uiso 1 1 calc R . .
C13 C 0.0461(9) 0.2472(7) 0.2580(5) 0.057(3) Uani 1 1 d . . .
H13A H 0.0297 0.2004 0.2511 0.068 Uiso 1 1 calc R . .
C14 C 0.1898(11) 0.2761(8) 0.1375(5) 0.066(4) Uani 1 1 d . . .
C15 C 0.2222(13) 0.3412(9) 0.1149(6) 0.087(5) Uani 1 1 d . . .
H15 H 0.1811 0.3780 0.1055 0.104 Uiso 1 1 calc R . .
C16 C 0.3238(19) 0.3450(15) 0.1078(8) 0.136(11) Uani 1 1 d . . .
H16A H 0.3502 0.3852 0.0937 0.163 Uiso 1 1 calc R . .
C17 C 0.3796(16) 0.2891(18) 0.1222(10) 0.130(11) Uani 1 1 d . . .
H17A H 0.4444 0.2925 0.1175 0.156 Uiso 1 1 calc R . .
C18 C 0.3485(13) 0.2331(12) 0.1414(7) 0.094(6) Uani 1 1 d . . .
H18A H 0.3907 0.1968 0.1504 0.113 Uiso 1 1 calc R . .
C19 C 0.2551(11) 0.2246(9) 0.1492(6) 0.074(4) Uani 1 1 d . . .
H19A H 0.2347 0.1822 0.1630 0.088 Uiso 1 1 calc R . .
C20 C 0.1221(12) 0.2214(7) 0.0182(5) 0.065(4) Uani 1 1 d . . .
C21 C 0.0507(14) 0.2630(7) -0.0081(6) 0.081(5) Uani 1 1 d . . .
H21A H -0.0123 0.2483 -0.0092 0.097 Uiso 1 1 calc R . .
C22 C 0.0757(19) 0.3267(9) -0.0325(8) 0.113(7) Uani 1 1 d . . .
H22A H 0.0285 0.3556 -0.0475 0.135 Uiso 1 1 calc R . .
C23 C 0.166(2) 0.3456(12) -0.0341(8) 0.122(9) Uani 1 1 d . . .
H23A H 0.1817 0.3874 -0.0508 0.146 Uiso 1 1 calc R . .
C24 C 0.245(2) 0.3006(11) -0.0095(8) 0.132(10) Uani 1 1 d . . .
H24A H 0.3088 0.3125 -0.0115 0.158 Uiso 1 1 calc R . .
C25 C 0.2150(12) 0.2382(7) 0.0171(6) 0.072(4) Uani 1 1 d . . .
H25A H 0.2602 0.2091 0.0338 0.086 Uiso 1 1 calc R . .
C26 C 0.1812(9) 0.0807(7) 0.0477(5) 0.051(3) Uani 1 1 d . . .
C27 C 0.2290(12) 0.0724(8) 0.0019(6) 0.073(4) Uani 1 1 d . . .
H27A H 0.2113 0.0999 -0.0267 0.088 Uiso 1 1 calc R . .
C28 C 0.3005(12) 0.0250(10) -0.0013(8) 0.088(6) Uani 1 1 d . . .
H28A H 0.3328 0.0223 -0.0317 0.106 Uiso 1 1 calc R . .
C29 C 0.3263(12) -0.0186(12) 0.0383(9) 0.097(6) Uani 1 1 d . . .
H29A H 0.3732 -0.0527 0.0350 0.116 Uiso 1 1 calc R . .
C30 C 0.2833(12) -0.0114(9) 0.0811(7) 0.084(5) Uani 1 1 d . . .
H30A H 0.3017 -0.0395 0.1092 0.101 Uiso 1 1 calc R . .
C31 C 0.2086(10) 0.0386(8) 0.0861(6) 0.067(4) Uani 1 1 d . . .
H31A H 0.1785 0.0416 0.1171 0.080 Uiso 1 1 calc R . .
C32 C -0.0679(9) 0.0589(6) 0.2876(5) 0.043(3) Uani 1 1 d . . .
C33 C -0.1197(12) 0.0880(8) 0.3673(5) 0.069(4) Uani 1 1 d . . .
H33A H -0.1599 0.1009 0.3931 0.082 Uiso 1 1 calc R . .
C34 C -0.0264(12) 0.0784(8) 0.3719(5) 0.068(4) Uani 1 1 d . . .
H34A H 0.0112 0.0819 0.4024 0.082 Uiso 1 1 calc R . .
C35 C -0.2451(9) 0.0689(7) 0.2955(5) 0.060(4) Uani 1 1 d . . .
H35A H -0.2869 0.0789 0.3233 0.072 Uiso 1 1 calc R . .
H35B H -0.2572 0.1040 0.2686 0.072 Uiso 1 1 calc R . .
C36 C -0.2659(9) -0.0019(7) 0.2747(5) 0.053(3) Uani 1 1 d . . .
H36A H -0.3341 -0.0087 0.2706 0.064 Uiso 1 1 calc R . .
H36B H -0.2401 -0.0376 0.2982 0.064 Uiso 1 1 calc R . .
C37 C 0.1028(9) 0.0429(7) 0.3139(4) 0.057(4) Uani 1 1 d . . .
H37A H 0.1400 0.0439 0.3464 0.068 Uiso 1 1 calc R . .
H37B H 0.1290 0.0780 0.2914 0.068 Uiso 1 1 calc R . .
C38 C 0.1129(9) -0.0283(6) 0.2901(5) 0.054(3) Uani 1 1 d . . .
H38A H 0.1208 -0.0625 0.3179 0.064 Uiso 1 1 calc R . .
H38B H 0.1714 -0.0282 0.2719 0.064 Uiso 1 1 calc R . .
C39 C -0.2290(9) -0.1029(6) 0.1913(5) 0.051(3) Uani 1 1 d . . .
C40 C -0.2846(9) -0.1510(7) 0.2176(6) 0.067(4) Uani 1 1 d . . .
H40A H -0.3141 -0.1374 0.2474 0.081 Uiso 1 1 calc R . .
C41 C -0.2947(12) -0.2185(8) 0.1987(7) 0.079(5) Uani 1 1 d . . .
H41A H -0.3325 -0.2503 0.2158 0.095 Uiso 1 1 calc R . .
C42 C -0.2518(15) -0.2402(8) 0.1563(7) 0.090(6) Uani 1 1 d . . .
H42A H -0.2613 -0.2863 0.1445 0.108 Uiso 1 1 calc R . .
C43 C -0.1946(14) -0.1959(8) 0.1301(6) 0.090(5) Uani 1 1 d . . .
H43A H -0.1642 -0.2113 0.1011 0.108 Uiso 1 1 calc R . .
C44 C -0.1830(11) -0.1259(7) 0.1484(5) 0.067(4) Uani 1 1 d . . .
H44A H -0.1439 -0.0949 0.1315 0.080 Uiso 1 1 calc R . .
C45 C -0.3069(9) 0.0298(7) 0.1677(5) 0.053(3) Uani 1 1 d . . .
C46 C -0.3988(10) 0.0094(11) 0.1726(7) 0.100(7) Uani 1 1 d . . .
H46A H -0.4115 -0.0229 0.1984 0.120 Uiso 1 1 calc R . .
C47 C -0.4728(13) 0.0334(12) 0.1422(9) 0.123(8) Uani 1 1 d . . .
H47A H -0.5344 0.0175 0.1465 0.147 Uiso 1 1 calc R . .
C48 C -0.4533(11) 0.0829(10) 0.1040(7) 0.088(5) Uani 1 1 d . . .
H48A H -0.5025 0.1020 0.0833 0.106 Uiso 1 1 calc R . .
C49 C -0.3592(10) 0.1037(7) 0.0973(5) 0.059(3) Uani 1 1 d . . .
H49A H -0.3454 0.1355 0.0713 0.071 Uiso 1 1 calc R . .
C50 C -0.2873(8) 0.0766(6) 0.1295(4) 0.045(3) Uani 1 1 d . . .
H50A H -0.2248 0.0904 0.1251 0.054 Uiso 1 1 calc R . .
C51 C -0.0485(8) -0.1254(7) 0.2840(5) 0.051(3) Uani 1 1 d . . .
C52 C -0.0766(9) -0.1035(8) 0.3331(5) 0.061(4) Uani 1 1 d . . .
H52A H -0.0605 -0.0588 0.3458 0.073 Uiso 1 1 calc R . .
C53 C -0.1291(11) -0.1503(8) 0.3622(6) 0.069(4) Uani 1 1 d . . .
H53A H -0.1503 -0.1357 0.3939 0.083 Uiso 1 1 calc R . .
C54 C -0.1488(12) -0.2142(9) 0.3456(7) 0.083(5) Uani 1 1 d . . .
H54A H -0.1829 -0.2445 0.3660 0.099 Uiso 1 1 calc R . .
C55 C -0.1195(11) -0.2379(9) 0.2976(7) 0.079(5) Uani 1 1 d . . .
H55A H -0.1325 -0.2837 0.2862 0.094 Uiso 1 1 calc R . .
C56 C -0.0701(9) -0.1904(7) 0.2678(5) 0.059(3) Uani 1 1 d . . .
H56A H -0.0518 -0.2046 0.2354 0.070 Uiso 1 1 calc R . .
C57 C 0.0820(9) -0.1224(6) 0.2061(5) 0.049(3) Uani 1 1 d . . .
C58 C 0.1464(10) -0.1715(8) 0.2302(5) 0.063(4) Uani 1 1 d . . .
H58A H 0.1553 -0.1703 0.2660 0.076 Uiso 1 1 calc R . .
C59 C 0.1953(11) -0.2198(9) 0.2040(6) 0.077(5) Uani 1 1 d . . .
H59A H 0.2388 -0.2493 0.2214 0.092 Uiso 1 1 calc R . .
C60 C 0.1806(13) -0.2251(9) 0.1514(8) 0.100(6) Uani 1 1 d . . .
H60A H 0.2127 -0.2589 0.1328 0.120 Uiso 1 1 calc R . .
C61 C 0.1161(14) -0.1786(10) 0.1266(6) 0.104(7) Uani 1 1 d . . .
H61A H 0.1044 -0.1823 0.0911 0.125 Uiso 1 1 calc R . .
C62 C 0.0702(12) -0.1281(8) 0.1531(6) 0.081(5) Uani 1 1 d . . .
H62A H 0.0300 -0.0966 0.1351 0.097 Uiso 1 1 calc R . .
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 C1 1.993(11) . ?
Ru1 P1 2.269(3) . ?
Ru1 P2 2.272(3) . ?
Ru1 Cl3 2.497(3) . ?
Ru1 Cl2 2.515(3) . ?
Ru1 Cl1 2.528(3) . ?
Ru2 C32 1.992(12) . ?
Ru2 P4 2.272(3) . ?
Ru2 P3 2.273(3) . ?
Ru2 Cl3 2.494(3) . ?
Ru2 Cl1 2.509(3) . ?
Ru2 Cl2 2.532(3) . ?
Cl13 Cl13 2.45(5) 3_456 ?
Cl14 Cl14 2.43(9) 3_556 ?
Cl16 Cl16 2.01(10) 3_456 ?
N1 C1 1.348(14) . ?
N1 C2 1.360(15) . ?
N1 C5 1.453(16) . ?
N2 C1 1.376(14) . ?
N2 C3 1.403(15) . ?
N2 C6 1.442(15) . ?
N3 C32 1.359(14) . ?
N3 C34 1.388(16) . ?
N3 C37 1.455(16) . ?
N4 C32 1.364(15) . ?
N4 C33 1.396(15) . ?
N4 C35 1.485(16) . ?
P1 C14 1.822(15) . ?
P1 C4 1.844(13) . ?
P1 C8 1.868(12) . ?
P2 C26 1.827(13) . ?
P2 C20 1.849(13) . ?
P2 C7 1.857(11) . ?
P3 C57 1.808(13) . ?
P3 C51 1.856(13) . ?
P3 C38 1.870(12) . ?
P4 C39 1.831(13) . ?
P4 C36 1.852(12) . ?
P4 C45 1.868(12) . ?
C2 C3 1.35(2) . ?
C4 C5 1.55(2) . ?
C6 C7 1.525(18) . ?
C8 C13 1.372(17) . ?
C8 C9 1.384(18) . ?
C9 C10 1.373(19) . ?
C10 C11 1.40(2) . ?
C11 C12 1.33(2) . ?
C12 C13 1.368(18) . ?
C14 C19 1.36(2) . ?
C14 C15 1.45(2) . ?
C15 C16 1.45(3) . ?
C16 C17 1.36(3) . ?
C17 C18 1.26(3) . ?
C18 C19 1.35(2) . ?
C20 C25 1.35(2) . ?
C20 C21 1.42(2) . ?
C21 C22 1.41(2) . ?
C22 C23 1.33(3) . ?
C23 C24 1.51(3) . ?
C24 C25 1.44(2) . ?
C26 C31 1.317(18) . ?
C26 C27 1.403(18) . ?
C27 C28 1.35(2) . ?
C28 C29 1.35(3) . ?
C29 C30 1.30(2) . ?
C30 C31 1.43(2) . ?
C33 C34 1.33(2) . ?
C35 C36 1.468(17) . ?
C37 C38 1.489(17) . ?
C39 C44 1.384(18) . ?
C39 C40 1.399(17) . ?
C40 C41 1.37(2) . ?
C41 C42 1.34(2) . ?
C42 C43 1.37(2) . ?
C43 C44 1.41(2) . ?
C45 C46 1.364(18) . ?
C45 C50 1.368(17) . ?
C46 C47 1.35(2) . ?
C47 C48 1.40(2) . ?
C48 C49 1.40(2) . ?
C49 C50 1.379(16) . ?
C51 C56 1.328(18) . ?
C51 C52 1.414(19) . ?
C52 C53 1.398(18) . ?
C53 C54 1.30(2) . ?
C54 C55 1.40(2) . ?
C55 C56 1.394(19) . ?
C57 C62 1.382(18) . ?
C57 C58 1.421(16) . ?
C58 C59 1.347(19) . ?
C59 C60 1.37(2) . ?
C60 C61 1.40(2) . ?
C61 C62 1.36(2) . ?
