#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101025.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_4101025
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja055523r
_journal_year                    2006
_chemical_formula_sum            'C33 H26 Cl10 N6 O2 Ru'
_chemical_formula_weight         994.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.843(3)
_cell_angle_beta                 97.060(3)
_cell_angle_gamma                91.771(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6168(10)
_cell_length_b                   13.0844(11)
_cell_length_c                   13.6744(14)
_cell_measurement_temperature    143(1)
_cell_volume                     2015.5(3)
_diffrn_ambient_temperature      143(1)
_exptl_crystal_density_diffrn    1.638
_cod_database_code               4101025
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 0.76110(4) 0.40725(4) 0.18930(4) 0.02677(16) Uani 1 1 d . . .
Cl1 Cl 0.77527(13) 0.36856(11) 0.01028(11) 0.0325(4) Uani 1 1 d . . .
C1 C 0.6344(5) 0.3751(5) 0.3456(5) 0.0299(14) Uani 1 1 d . . .
N2 N 0.7321(4) 0.4319(4) 0.3406(4) 0.0265(11) Uani 1 1 d . . .
C3 C 0.7695(5) 0.4852(4) 0.4370(4) 0.0262(13) Uani 1 1 d . . .
C4 C 0.8668(5) 0.5505(5) 0.4708(5) 0.0319(14) Uani 1 1 d . . .
H4 H 0.9165 0.5651 0.4263 0.042 Uiso 1 1 calc R . .
C5 C 0.8896(6) 0.5945(5) 0.5731(5) 0.0351(15) Uani 1 1 d . . .
H5 H 0.9564 0.6378 0.5974 0.047 Uiso 1 1 calc R . .
C6 C 0.8151(6) 0.5751(5) 0.6395(5) 0.0387(16) Uani 1 1 d . . .
H6 H 0.8320 0.6065 0.7075 0.051 Uiso 1 1 calc R . .
C7 C 0.7146(6) 0.5090(5) 0.6062(5) 0.0383(16) Uani 1 1 d . . .
H7 H 0.6647 0.4963 0.6512 0.051 Uiso 1 1 calc R . .
C8 C 0.6914(5) 0.4632(4) 0.5051(5) 0.0278(13) Uani 1 1 d . . .
C9 C 0.6033(5) 0.3907(4) 0.4439(5) 0.0284(13) Uani 1 1 d . . .
C10 C 0.5033(5) 0.3314(5) 0.4526(5) 0.0295(14) Uani 1 1 d . . .
C11 C 0.4456(5) 0.3256(5) 0.5431(5) 0.0330(14) Uani 1 1 d . . .
N12 N 0.3511(5) 0.2553(4) 0.5102(4) 0.0358(13) Uani 1 1 d . . .
C13 C 0.3439(6) 0.2130(5) 0.4064(5) 0.0345(15) Uani 1 1 d . . .
C14 C 0.4424(5) 0.2615(5) 0.3709(5) 0.0298(14) Uani 1 1 d . . .
C15 C 0.4756(5) 0.2444(5) 0.2720(5) 0.0305(14) Uani 1 1 d . . .
C16 C 0.4235(6) 0.1734(5) 0.1849(5) 0.0367(15) Uani 1 1 d . . .
H16 H 0.3580 0.1316 0.1871 0.049 Uiso 1 1 calc R . .
C17 C 0.4704(6) 0.1667(5) 0.0973(5) 0.0365(15) Uani 1 1 d . . .
H17 H 0.4369 0.1190 0.0400 0.049 Uiso 1 1 calc R . .
C18 C 0.5680(5) 0.2301(5) 0.0917(5) 0.0338(15) Uani 1 1 d . . .
H18 H 0.5977 0.2238 0.0308 0.045 Uiso 1 1 calc R . .
N19 N 0.6193(4) 0.2995(4) 0.1727(4) 0.0273(11) Uani 1 1 d . . .
C20 C 0.5733(5) 0.3056(4) 0.2619(5) 0.0299(14) Uani 1 1 d . . .
C21 C 0.2703(5) 0.2300(5) 0.5734(5) 0.0314(14) Uani 1 1 d . . .
H21A H 0.1957 0.2108 0.5322 0.042 Uiso 1 1 calc R . .
H21B H 0.2610 0.2928 0.6230 0.042 Uiso 1 1 calc R . .
C22 C 0.2991(6) 0.1446(5) 0.6284(5) 0.0356(15) Uani 1 1 d . . .
C23 C 0.2218(6) 0.1180(5) 0.6908(5) 0.0395(16) Uani 1 1 d . . .
H23 H 0.1539 0.1531 0.6974 0.053 Uiso 1 1 calc R . .
C24 C 0.2464(8) 0.0391(6) 0.7428(6) 0.054(2) Uani 1 1 d . . .
H24 H 0.1937 0.0210 0.7833 0.072 Uiso 1 1 calc R . .
C25 C 0.3467(8) -0.0126(6) 0.7357(7) 0.060(2) Uani 1 1 d . . .
H25 H 0.3625 -0.0647 0.7717 0.080 Uiso 1 1 calc R . .
C26 C 0.4241(7) 0.0133(6) 0.6746(7) 0.054(2) Uani 1 1 d . . .
H26 H 0.4928 -0.0210 0.6696 0.071 Uiso 1 1 calc R . .
C27 C 0.3990(6) 0.0910(5) 0.6205(6) 0.0462(18) Uani 1 1 d . . .
H27 H 0.4506 0.1070 0.5782 0.061 Uiso 1 1 calc R . .
N28 N 0.8742(4) 0.2966(4) 0.2066(4) 0.0279(11) Uani 1 1 d . . .
C29 C 0.9423(6) 0.2375(5) 0.2137(5) 0.0354(15) Uani 1 1 d . . .
C30 C 1.0323(8) 0.1618(6) 0.2205(7) 0.068(3) Uani 1 1 d . . .
H30A H 1.0322 0.1162 0.1558 0.103 Uiso 1 1 calc R . .
H30B H 1.0164 0.1211 0.2689 0.103 Uiso 1 1 calc R . .
H30C H 1.1069 0.1985 0.2414 0.103 Uiso 1 1 calc R . .
N31 N 0.8974(4) 0.5143(4) 0.2100(4) 0.0267(11) Uani 1 1 d . . .
C32 C 0.9772(6) 0.5702(5) 0.2175(5) 0.0331(14) Uani 1 1 d . . .
C33 C 1.0785(7) 0.6383(6) 0.2245(6) 0.0504(19) Uani 1 1 d . . .
H33A H 1.1355 0.6268 0.2776 0.076 Uiso 1 1 calc R . .
H33B H 1.0576 0.7098 0.2388 0.076 Uiso 1 1 calc R . .
H33C H 1.1101 0.6239 0.1618 0.076 Uiso 1 1 calc R . .
N34 N 0.6478(4) 0.5174(4) 0.1696(4) 0.0269(11) Uani 1 1 d . . .
C35 C 0.5807(5) 0.5791(5) 0.1603(5) 0.0292(13) Uani 1 1 d . . .
C36 C 0.4977(6) 0.6576(5) 0.1503(6) 0.0428(17) Uani 1 1 d . . .
H36A H 0.4405 0.6542 0.1947 0.064 Uiso 1 1 calc R . .
H36B H 0.4602 0.6452 0.0820 0.064 Uiso 1 1 calc R . .
H36C H 0.5373 0.7257 0.1675 0.064 Uiso 1 1 calc R . .
O1 O 0.4748(4) 0.3723(4) 0.6298(4) 0.0403(11) Uani 1 1 d . . .
O2 O 0.2694(4) 0.1493(4) 0.3608(4) 0.0449(12) Uani 1 1 d . . .
C37 C 0.2139(6) 0.3811(5) 0.0126(5) 0.0370(15) Uani 1 1 d . . .
H37 H 0.2202 0.4373 -0.0243 0.049 Uiso 1 1 calc R . .
Cl2 Cl 0.32203(19) 0.40608(15) 0.11700(16) 0.0592(5) Uani 1 1 d . . .
Cl3 Cl 0.23523(18) 0.26075(14) -0.06967(16) 0.0551(5) Uani 1 1 d . . .
Cl4 Cl 0.07453(17) 0.37829(15) 0.04759(16) 0.0549(5) Uani 1 1 d . . .
C38 C 0.8061(8) 0.1296(7) 0.5160(7) 0.066(2) Uani 1 1 d . . .
H38 H 0.7691 0.0759 0.4590 0.088 Uiso 1 1 calc R . .
Cl5 Cl 0.6988(2) 0.1824(2) 0.5873(2) 0.0856(8) Uani 1 1 d . . .
Cl6 Cl 0.9039(3) 0.0711(3) 0.5899(3) 0.1300(14) Uani 1 1 d . . .
Cl7 Cl 0.8694(4) 0.2264(3) 0.4701(4) 0.1514(19) Uani 1 1 d . . .
C39 C 0.8130(7) 0.1149(6) 0.9343(7) 0.058(2) Uani 1 1 d . . .
H39 H 0.8045 0.1826 0.9786 0.077 Uiso 1 1 calc R . .
Cl8 Cl 0.7055(4) 0.1009(2) 0.8327(2) 0.1150(13) Uani 1 1 d . . .
Cl9 Cl 0.7923(2) 0.01814(19) 1.0039(2) 0.0809(8) Uani 1 1 d . . .
Cl10 Cl 0.9524(3) 0.1162(2) 0.9036(4) 0.1328(16) 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 N28 2.015(5) . ?
Ru1 N34 2.018(5) . ?
Ru1 N31 2.034(5) . ?
Ru1 N19 2.094(5) . ?
Ru1 N2 2.099(5) . ?
Ru1 Cl1 2.4232(16) . ?
C1 N2 1.354(8) . ?
C1 C20 1.405(9) . ?
C1 C9 1.411(9) . ?
N2 C3 1.369(7) . ?
C3 C4 1.369(8) . ?
C3 C8 1.440(8) . ?
C4 C5 1.388(9) . ?
C5 C6 1.384(9) . ?
C6 C7 1.402(9) . ?
C7 C8 1.378(9) . ?
C8 C9 1.432(8) . ?
C9 C10 1.407(8) . ?
C10 C14 1.390(9) . ?
C10 C11 1.491(9) . ?
C11 O1 1.219(8) . ?
C11 N12 1.378(8) . ?
N12 C13 1.404(9) . ?
N12 C21 1.427(8) . ?
C13 O2 1.201(8) . ?
C13 C14 1.472(9) . ?
C14 C15 1.428(9) . ?
C15 C20 1.405(9) . ?
C15 C16 1.408(9) . ?
C16 C17 1.363(10) . ?
C17 C18 1.404(9) . ?
C18 N19 1.341(8) . ?
N19 C20 1.380(8) . ?
C21 C22 1.494(9) . ?
C22 C27 1.379(9) . ?
C22 C23 1.394(9) . ?
C23 C24 1.386(10) . ?
C24 C25 1.369(11) . ?
C25 C26 1.380(12) . ?
C26 C27 1.393(10) . ?
N28 C29 1.133(8) . ?
C29 C30 1.470(10) . ?
N31 C32 1.144(8) . ?
C32 C33 1.435(9) . ?
N34 C35 1.154(7) . ?
C35 C36 1.447(8) . ?
C37 Cl4 1.745(7) . ?
C37 Cl2 1.751(7) . ?
C37 Cl3 1.781(7) . ?
C38 Cl7 1.710(9) . ?
C38 Cl6 1.727(10) . ?
C38 Cl5 1.748(10) . ?
C39 Cl10 1.723(9) . ?
C39 Cl8 1.726(9) . ?
C39 Cl9 1.760(9) . ?
