#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062834.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_4062834
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049704y
_journal_year                    2004
_chemical_formula_sum            'C35 H42 Cl4 N2 O3 Ru2'
_chemical_formula_weight         882.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.730(18)
_cell_angle_beta                 100.04(2)
_cell_angle_gamma                95.60(2)
_cell_formula_units_Z            2
_cell_length_a                   11.634(5)
_cell_length_b                   12.399(5)
_cell_length_c                   13.935(8)
_cell_measurement_temperature    296(2)
_cell_volume                     1882.8(15)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.557
_cod_database_code               4062834
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.14056(2) 0.16112(2) 0.30442(2) 0.03814(9) Uani 1 1 d . . .
Ru2 Ru 0.34059(3) 0.25247(2) 0.25875(2) 0.04281(10) Uani 1 1 d . . .
Cl1 Cl 0.2231(3) 0.6823(3) 0.4344(3) 0.2094(14) Uani 1 1 d . . .
Cl2 Cl 0.4076(2) 0.8731(2) 0.5015(2) 0.1898(13) Uani 1 1 d . . .
Cl3 Cl 0.8591(2) 0.5940(3) 0.2099(2) 0.1684(11) Uani 1 1 d . . .
Cl4 Cl 1.0666(2) 0.6524(3) 0.1401(3) 0.1721(12) Uani 1 1 d . . .
O1 O -0.0144(2) 0.1076(3) 0.1076(2) 0.0632(8) Uani 1 1 d . . .
O2 O 0.1258(3) 0.3798(3) 0.2572(3) 0.0804(11) Uani 1 1 d . . .
O3 O 0.4393(3) 0.3707(3) 0.4803(3) 0.0881(11) Uani 1 1 d . . .
N1 N 0.2951(2) 0.0951(2) 0.2889(2) 0.0389(6) Uani 1 1 d . . .
N2 N 0.1184(3) -0.0094(3) 0.0990(2) 0.0457(7) Uani 1 1 d . . .
C1 C 0.3037(3) -0.0086(3) 0.2181(3) 0.0388(7) Uani 1 1 d . . .
C2 C 0.2163(3) -0.0587(3) 0.1278(3) 0.0399(8) Uani 1 1 d . . .
C3 C 0.2313(3) -0.1581(3) 0.0603(3) 0.0486(9) Uani 1 1 d . . .
H3 H 0.1733 -0.1912 0.0016 0.058 Uiso 1 1 calc R . .
C4 C 0.3319(4) -0.2111(3) 0.0774(3) 0.0485(9) Uani 1 1 d . . .
C5 C 0.3517(4) -0.3084(4) 0.0056(4) 0.0612(11) Uani 1 1 d . . .
H5 H 0.2956 -0.3414 -0.0544 0.073 Uiso 1 1 calc R . .
C6 C 0.4520(5) -0.3550(4) 0.0230(5) 0.0724(15) Uani 1 1 d . . .
H6 H 0.4639 -0.4188 -0.0253 0.087 Uiso 1 1 calc R . .
C7 C 0.5360(5) -0.3076(4) 0.1121(5) 0.0740(15) Uani 1 1 d . . .
H7 H 0.6038 -0.3404 0.1232 0.089 Uiso 1 1 calc R . .
C8 C 0.5211(4) -0.2135(4) 0.1841(4) 0.0645(12) Uani 1 1 d . . .
H8 H 0.5784 -0.1830 0.2437 0.077 Uiso 1 1 calc R . .
C9 C 0.4175(3) -0.1617(3) 0.1684(3) 0.0474(9) Uani 1 1 d . . .
C10 C 0.4002(3) -0.0627(3) 0.2379(3) 0.0479(9) Uani 1 1 d . . .
H10 H 0.4549 -0.0323 0.2992 0.057 Uiso 1 1 calc R . .
C11 C 0.0752(3) 0.0817(3) 0.1554(3) 0.0454(8) Uani 1 1 d . . .
C12 C 0.1633(4) 0.2978(4) 0.2673(3) 0.0534(10) Uani 1 1 d . . .
C13 C 0.3980(4) 0.3226(4) 0.3959(4) 0.0609(11) Uani 1 1 d . . .
C14 C 0.3797(5) 0.3820(4) 0.1821(4) 0.0768(16) Uani 1 1 d . . .
C15 C 0.4869(4) 0.3470(4) 0.2217(4) 0.0681(13) Uani 1 1 d . . .
C16 C 0.4825(4) 0.2327(4) 0.1711(3) 0.0545(10) Uani 1 1 d . . .
C17 C 0.3765(4) 0.1957(4) 0.0951(3) 0.0518(10) Uani 1 1 d . . .
C18 C 0.3115(4) 0.2860(5) 0.1013(4) 0.0644(13) Uani 1 1 d . . .
C19 C 0.3515(7) 0.5003(5) 0.2072(7) 0.142(4) Uani 1 1 d . . .
H19A H 0.3506 0.5269 0.2784 0.214 Uiso 1 1 calc R . .
H19B H 0.2754 0.5010 0.1676 0.214 Uiso 1 1 calc R . .
H19C H 0.4105 0.5488 0.1916 0.214 Uiso 1 1 calc R . .
C20 C 0.5902(5) 0.4263(6) 0.2972(5) 0.123(3) Uani 1 1 d . . .
H20A H 0.6324 0.3854 0.3376 0.185 Uiso 1 1 calc R . .
H20B H 0.5617 0.4873 0.3409 0.185 Uiso 1 1 calc R . .
H20C H 0.6421 0.4565 0.2611 0.185 Uiso 1 1 calc R . .
C21 C 0.5792(4) 0.1625(5) 0.1846(4) 0.0800(15) Uani 1 1 d . . .
H21A H 0.6253 0.1616 0.1336 0.120 Uiso 1 1 calc R . .
H21B H 0.5449 0.0864 0.1775 0.120 Uiso 1 1 calc R . .
H21C H 0.6290 0.1947 0.2511 0.120 Uiso 1 1 calc R . .
C22 C 0.3516(5) 0.0851(4) 0.0131(4) 0.0797(16) Uani 1 1 d . . .
H22A H 0.2678 0.0610 -0.0079 0.120 Uiso 1 1 calc R . .
H22B H 0.3880 0.0293 0.0386 0.120 Uiso 1 1 calc R . .
H22C H 0.3830 0.0939 -0.0441 0.120 Uiso 1 1 calc R . .
C23 C 0.1987(5) 0.2860(7) 0.0309(5) 0.111(3) Uani 1 1 d . . .
H23A H 0.2154 0.2957 -0.0316 0.167 Uiso 1 1 calc R . .
H23B H 0.1602 0.3471 0.0624 0.167 Uiso 1 1 calc R . .
H23C H 0.1479 0.2153 0.0166 0.167 Uiso 1 1 calc R . .
C24 C -0.0133(3) 0.2156(4) 0.3696(3) 0.0555(10) Uani 1 1 d . . .
C25 C -0.0260(4) 0.0964(4) 0.3432(3) 0.0564(11) Uani 1 1 d . . .
C26 C 0.0731(4) 0.0671(4) 0.4021(3) 0.0557(10) Uani 1 1 d . . .
C27 C 0.1424(3) 0.1697(4) 0.4702(3) 0.0507(9) Uani 1 1 d . . .
C28 C 0.0895(3) 0.2610(4) 0.4504(3) 0.0531(10) Uani 1 1 d . . .
C29 C -0.0997(4) 0.2829(5) 0.3280(5) 0.0845(17) Uani 1 1 d . . .
H29A H -0.1230 0.2515 0.2553 0.127 Uiso 1 1 calc R . .
H29B H -0.0632 0.3603 0.3446 0.127 Uiso 1 1 calc R . .
H29C H -0.1681 0.2798 0.3577 0.127 Uiso 1 1 calc R . .
C30 C -0.1285(5) 0.0150(6) 0.2683(5) 0.097(2) Uani 1 1 d . . .
H30A H -0.1896 0.0005 0.3034 0.145 Uiso 1 1 calc R . .
H30B H -0.1021 -0.0549 0.2382 0.145 Uiso 1 1 calc R . .
H30C H -0.1588 0.0477 0.2159 0.145 Uiso 1 1 calc R . .
C31 C 0.0930(5) -0.0520(4) 0.3995(5) 0.0855(17) Uani 1 1 d . . .
H31A H 0.1762 -0.0542 0.4158 0.128 Uiso 1 1 calc R . .
H31B H 0.0597 -0.1025 0.3325 0.128 Uiso 1 1 calc R . .
H31C H 0.0556 -0.0752 0.4484 0.128 Uiso 1 1 calc R . .
C32 C 0.2485(4) 0.1768(5) 0.5519(4) 0.0800(16) Uani 1 1 d . . .
H32A H 0.2926 0.2519 0.5737 0.120 Uiso 1 1 calc R . .
H32B H 0.2977 0.1231 0.5253 0.120 Uiso 1 1 calc R . .
H32C H 0.2231 0.1598 0.6088 0.120 Uiso 1 1 calc R . .
C33 C 0.1272(5) 0.3836(4) 0.5072(4) 0.0778(14) Uani 1 1 d . . .
H33A H 0.0826 0.4051 0.5594 0.117 Uiso 1 1 calc R . .
H33B H 0.1134 0.4282 0.4609 0.117 Uiso 1 1 calc R . .
H33C H 0.2098 0.3965 0.5380 0.117 Uiso 1 1 calc R . .
C34 C 0.3465(8) 0.7537(7) 0.4046(7) 0.130(3) Uani 1 1 d . . .
C35 C 0.9756(8) 0.5441(10) 0.1598(11) 0.202(6) Uani 1 1 d . . .
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 C12 1.909(4) . ?
Ru1 C11 2.014(4) . ?
Ru1 N1 2.068(3) . ?
Ru1 C26 2.210(4) . ?
Ru1 C24 2.226(4) . ?
Ru1 C25 2.233(4) . ?
Ru1 C27 2.279(4) . ?
Ru1 C28 2.286(4) . ?
Ru1 Ru2 2.7380(10) . ?
Ru2 C13 1.843(5) . ?
Ru2 N1 2.142(3) . ?
Ru2 C15 2.187(4) . ?
Ru2 C12 2.204(4) . ?
Ru2 C16 2.212(4) . ?
Ru2 C14 2.210(5) . ?
Ru2 C18 2.317(5) . ?
Ru2 C17 2.321(4) . ?
Cl1 C34 1.783(9) . ?
Cl2 C34 1.701(8) . ?
Cl3 C35 1.723(9) . ?
Cl4 C35 1.739(9) . ?
O1 C11 1.253(4) . ?
O2 C12 1.178(5) . ?
O3 C13 1.155(5) . ?
N1 C1 1.417(4) . ?
N2 C11 1.384(5) . ?
N2 C2 1.393(4) . ?
C1 C10 1.388(5) . ?
C1 C2 1.417(5) . ?
C2 C3 1.380(5) . ?
C3 C4 1.412(5) . ?
C3 H3 0.9300 . ?
C4 C9 1.412(6) . ?
C4 C5 1.411(6) . ?
C5 C6 1.364(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.366(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.431(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(6) . ?
C10 H10 0.9300 . ?
C14 C15 1.429(8) . ?
C14 C18 1.446(7) . ?
C14 C19 1.496(7) . ?
C15 C16 1.393(6) . ?
C15 C20 1.512(7) . ?
C16 C17 1.422(6) . ?
C16 C21 1.505(6) . ?
C17 C18 1.403(6) . ?
C17 C22 1.492(6) . ?
C18 C23 1.495(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.409(6) . ?
C24 C28 1.439(6) . ?
C24 C29 1.505(6) . ?
C25 C26 1.431(6) . ?
C25 C30 1.513(6) . ?
C26 C27 1.431(6) . ?
C26 C31 1.509(6) . ?
C27 C28 1.408(6) . ?
C27 C32 1.504(6) . ?
C28 C33 1.492(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
