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#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/01/4100184.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_4100184
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051576x
_journal_year                    2005
_chemical_formula_moiety         '2(C37 H25 Cl O2 Ru), C Cl2'
_chemical_formula_sum            'C75 H50 Cl4 O4 Ru2'
_chemical_formula_weight         1359.09
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.680(3)
_cell_angle_beta                 100.168(3)
_cell_angle_gamma                107.999(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6109(5)
_cell_length_b                   13.6479(4)
_cell_length_c                   20.6566(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3182.3(2)
_exptl_crystal_density_diffrn    1.418
_cod_database_code               4100184
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Cl3 Cl 0.6471(4) 1.0777(4) 0.0927(3) 0.2396(18) Uiso 0.777(4) d PD 1 A
C38 C 0.6177(12) 0.9469(10) 0.0616(6) 0.195(5) Uiso 0.777(4) d PD 1 A
Cl4 Cl 0.5739(3) 0.8729(3) 0.11677(18) 0.1842(13) Uiso 0.777(4) d PD 1 A
Cl3' Cl 0.7023(16) 1.1206(13) 0.1257(9) 0.2396(18) Uiso 0.223(4) d PD 2 A
C38' C 0.748(3) 1.0316(16) 0.084(2) 0.195(5) Uiso 0.223(4) d PD 2 A
Cl4' Cl 0.6493(11) 0.8970(10) 0.0721(6) 0.1842(13) Uiso 0.223(4) d PD 2 A
RuA Ru 0.33234(2) 0.10419(2) 0.216878(13) 0.04144(9) Uani 1 d . 2 B
RuB Ru 0.12770(2) -0.43719(2) 0.287204(14) 0.04456(10) Uani 1 d . 2 C
ClB Cl 0.24406(9) -0.54577(9) 0.27262(6) 0.0698(3) Uani 1 d . 2 C
ClA Cl 0.23859(11) -0.05514(9) 0.24770(6) 0.0781(3) Uani 1 d . 2 B
C8B C -0.0435(3) -0.3438(3) 0.19713(16) 0.0388(8) Uani 1 d . 2 C
C32A C 0.1414(3) 0.1764(3) 0.11401(17) 0.0463(9) Uani 1 d . 2 B
C5A C 0.3998(3) 0.2834(3) 0.26668(16) 0.0398(8) Uani 1 d . 2 B
C7B C 0.0741(3) -0.3228(3) 0.24081(16) 0.0385(8) Uani 1 d . 2 C
C14A C 0.3186(3) 0.2492(3) 0.37027(16) 0.0414(8) Uani 1 d . 2 B
C4A C 0.3496(3) 0.2584(3) 0.19398(15) 0.0395(8) Uani 1 d . 2 B
C7A C 0.2024(3) 0.1849(3) 0.24219(17) 0.0396(8) Uani 1 d . 2 B
C4B C 0.2685(3) -0.2901(2) 0.27600(16) 0.0358(7) Uani 1 d . 2 C
C1A C 0.3192(3) 0.0136(3) 0.1286(2) 0.0537(10) Uani 1 d . 2 B
C26A C 0.4060(3) 0.3022(3) 0.14362(16) 0.0433(8) Uani 1 d . 2 B
C20A C 0.5194(3) 0.3543(3) 0.30380(16) 0.0429(8) Uani 1 d . 2 B
C26B C 0.3897(3) -0.2738(3) 0.27387(17) 0.0442(8) Uani 1 d . 2 C
C14B C 0.0423(3) -0.2329(3) 0.35637(16) 0.0422(8) Uani 1 d . 2 C
C20B C 0.3008(3) -0.2098(3) 0.40804(16) 0.0426(8) Uani 1 d . 2 C
C5B C 0.2307(3) -0.2593(3) 0.33570(16) 0.0403(8) Uani 1 d . 2 C
C32B C 0.1742(3) -0.3696(3) 0.14415(16) 0.0421(8) Uani 1 d . 2 C
C12B C -0.2495(3) -0.4152(3) 0.17398(18) 0.0509(9) Uani 1 d . 2 C
H12B H -0.3156 -0.457 0.1831 0.061 Uiso 1 calc R 2 C
C15A C 0.2785(3) 0.1618(3) 0.39504(18) 0.0516(9) Uani 1 d . 2 B
H15A H 0.2483 0.0923 0.365 0.062 Uiso 1 calc R 2 B
C3B C 0.1705(3) -0.3352(3) 0.21716(16) 0.0367(7) Uani 1 d . 2 C
C13B C -0.1430(3) -0.4020(3) 0.21190(17) 0.0471(9) Uani 1 d . 2 C
H13B H -0.1372 -0.4323 0.2479 0.057 Uiso 1 calc R 2 C
C8A C 0.0874(3) 0.1356(3) 0.25182(17) 0.0439(8) Uani 1 d . 2 B
C21A C 0.5614(3) 0.4568(3) 0.29656(18) 0.0537(10) Uani 1 d . 2 B
H21A H 0.5143 0.4787 0.2675 0.064 Uiso 1 calc R 2 B
C6A C 0.3102(3) 0.2346(3) 0.29626(16) 0.0385(8) Uani 1 d . 2 B
C11B C -0.2596(3) -0.3671(3) 0.12209(18) 0.0562(10) Uani 1 d . 2 C
H11B H -0.3323 -0.3745 0.0974 0.067 Uiso 1 calc R 2 C
C9B C -0.0537(3) -0.2966(3) 0.14448(17) 0.0479(9) Uani 1 d . 2 C
H9B H 0.0122 -0.2569 0.1342 0.058 Uiso 1 calc R 2 C
C31B C 0.4178(3) -0.3466(3) 0.22763(19) 0.0518(9) Uani 1 d . 2 C
H31B H 0.3605 -0.4107 0.1993 0.062 Uiso 1 calc R 2 C
C10B C -0.1621(3) -0.3084(3) 0.10716(18) 0.0539(10) Uani 1 d . 2 C
H10B H -0.1686 -0.2765 0.072 0.065 Uiso 1 calc R 2 C
C19A C 0.3611(3) 0.3517(3) 0.41546(18) 0.0573(10) Uani 1 d . 2 B
H19A H 0.3875 0.4111 0.3996 0.069 Uiso 1 calc R 2 B
C6B C 0.1087(3) -0.2781(3) 0.31331(16) 0.0398(8) Uani 1 d . 2 C
C31A C 0.4981(3) 0.2778(3) 0.1267(2) 0.0612(10) Uani 1 d . 2 B
H31A H 0.5281 0.235 0.1479 0.073 Uiso 1 calc R 2 B
C33A C 0.1557(3) 0.1307(3) 0.05050(18) 0.0566(10) Uani 1 d . 2 B
H33A H 0.2179 0.1083 0.0488 0.068 Uiso 1 calc R 2 B
C34A C 0.0790(4) 0.1182(3) -0.0098(2) 0.0681(12) Uani 1 d . 2 B
H34A H 0.0893 0.0874 -0.0519 0.082 Uiso 1 calc R 2 B
C33B C 0.2314(3) -0.2926(3) 0.11574(19) 0.0576(10) Uani 1 d . 2 C
H33B H 0.266 -0.2208 0.1421 0.069 Uiso 1 calc R 2 C
C27A C 0.3659(3) 0.3680(3) 0.11286(18) 0.0544(10) Uani 1 d . 2 B
H27A H 0.3055 0.3865 0.125 0.065 Uiso 1 calc R 2 B
C28A C 0.4131(4) 0.4067(3) 0.0649(2) 0.0710(12) Uani 1 d . 2 B
H28A H 0.3852 0.4515 0.0447 0.085 Uiso 1 calc R 2 B
C27B C 0.4771(3) -0.1786(3) 0.31531(19) 0.0563(10) Uani 1 d . 2 C
H27B H 0.46 -0.1287 0.3462 0.068 Uiso 1 calc R 2 C
C3A C 0.2268(3) 0.2005(3) 0.18005(16) 0.0423(8) Uani 1 d . 2 B
C15B C 0.0070(3) -0.1532(3) 0.3392(2) 0.0612(11) Uani 1 d . 2 C
H15B H 0.0197 -0.1336 0.3 0.073 Uiso 1 calc R 2 C
C25B C 0.3630(3) -0.2606(3) 0.44045(19) 0.0556(10) Uani 1 d . 2 C
H25B H 0.3629 -0.3268 0.4164 0.067 Uiso 1 calc R 2 C
C13A C 0.0123(3) 0.0313(3) 0.2130(2) 0.0590(10) Uani 1 d . 2 B
H13A H 0.0369 -0.0126 0.1827 0.071 Uiso 1 calc R 2 B
C24B C 0.4252(4) -0.2137(4) 0.5083(2) 0.0711(12) Uani 1 d . 2 C
H24B H 0.4666 -0.2485 0.53 0.085 Uiso 1 calc R 2 C
C22A C 0.6717(4) 0.5266(3) 0.3317(2) 0.0645(11) Uani 1 d . 2 B
H22A H 0.699 0.5947 0.3257 0.077 Uiso 1 calc R 2 B
C16A C 0.2830(4) 0.1775(4) 0.4639(2) 0.0670(11) Uani 1 d . 2 B
H16A H 0.2578 0.1185 0.4803 0.08 Uiso 1 calc R 2 B
C1B C -0.0043(4) -0.5581(4) 0.2358(2) 0.0691(12) Uani 1 d . 2 C
C19B C 0.0232(3) -0.2600(3) 0.41461(19) 0.0628(11) Uani 1 d . 2 C
H19B H 0.0472 -0.3129 0.4267 0.075 Uiso 1 calc R 2 C
C30B C 0.5300(3) -0.3236(4) 0.2240(2) 0.0658(11) Uani 1 d . 2 C
H30B H 0.5481 -0.3724 0.193 0.079 Uiso 1 calc R 2 C
O1A O 0.3160(3) -0.0348(3) 0.07931(17) 0.0929(10) Uani 1 d . 2 B
C35B C 0.1865(4) -0.4282(4) 0.0095(2) 0.0697(12) Uani 1 d . 2 C
H35B H 0.1903 -0.4484 -0.0358 0.084 Uiso 1 calc R 2 C
C21B C 0.3053(3) -0.1101(3) 0.44414(19) 0.0598(10) Uani 1 d . 2 C
H21B H 0.2658 -0.0739 0.4225 0.072 Uiso 1 calc R 2 C
C9A C 0.0485(3) 0.1975(4) 0.2977(2) 0.0642(11) Uani 1 d . 2 B
H9A H 0.0977 0.2662 0.3248 0.077 Uiso 1 calc R 2 B
C2A C 0.4726(4) 0.0859(3) 0.2476(2) 0.0666(11) Uani 1 d . 2 B
C36B C 0.1312(4) -0.5032(4) 0.0373(2) 0.0747(13) Uani 1 d . 2 C
H36B H 0.097 -0.5749 0.0107 0.09 Uiso 1 calc R 2 C
C36A C -0.0292(4) 0.1965(4) 0.0535(3) 0.0798(14) Uani 1 d . 2 B
H36A H -0.0913 0.2193 0.0544 0.096 Uiso 1 calc R 2 B
C2B C 0.1090(5) -0.4782(4) 0.3673(3) 0.0861(14) Uani 1 d . 2 C
C37B C 0.1246(3) -0.4753(3) 0.10435(19) 0.0606(10) Uani 1 d . 2 C
H37B H 0.0865 -0.5282 0.1227 0.073 Uiso 1 calc R 2 C
C23B C 0.4264(4) -0.1154(4) 0.5441(2) 0.0750(13) Uani 1 d . 2 C
H23B H 0.4674 -0.0846 0.5901 0.09 Uiso 1 calc R 2 C
C29A C 0.5010(4) 0.3796(4) 0.0465(2) 0.0809(15) Uani 1 d . 2 B
H29A H 0.531 0.4035 0.0124 0.097 Uiso 1 calc R 2 B
C34B C 0.2374(4) -0.3219(4) 0.0482(2) 0.0709(12) Uani 1 d . 2 C
H34B H 0.2755 -0.27 0.0292 0.085 Uiso 1 calc R 2 C
C25A C 0.5899(3) 0.3266(3) 0.34937(19) 0.0614(11) Uani 1 d . 2 B
H25A H 0.5625 0.259 0.356 0.074 Uiso 1 calc R 2 B
C37A C 0.0475(3) 0.2082(3) 0.1148(2) 0.0631(11) Uani 1 d . 2 B
H37A H 0.0353 0.2378 0.1567 0.076 Uiso 1 calc R 2 B
C18A C 0.3645(4) 0.3666(4) 0.4846(2) 0.0763(13) Uani 1 d . 2 B
H18A H 0.3941 0.4357 0.5151 0.092 Uiso 1 calc R 2 B
C24A C 0.6999(4) 0.3961(4) 0.3854(2) 0.0782(13) Uani 1 d . 2 B
H24A H 0.7462 0.376 0.4162 0.094 Uiso 1 calc R 2 B
O2A O 0.5584(3) 0.0754(3) 0.26541(19) 0.1059(12) Uani 1 d . 2 B
C35A C -0.0129(4) 0.1517(4) -0.0074(3) 0.0815(15) Uani 1 d . 2 B
H35A H -0.0645 0.1434 -0.0482 0.098 Uiso 1 calc R 2 B
C11A C -0.1364(4) 0.0548(5) 0.2638(3) 0.0898(15) Uani 1 d . 2 B
H11A H -0.2118 0.028 0.2674 0.108 Uiso 1 calc R 2 B
O1B O -0.0852(3) -0.6289(3) 0.2035(2) 0.1134(14) Uani 1 d . 2 C
C29B C 0.6159(4) -0.2301(4) 0.2654(2) 0.0734(12) Uani 1 d . 2 C
H29B H 0.6918 -0.2158 0.2627 0.088 Uiso 1 calc R 2 C
C18B C -0.0311(4) -0.2096(5) 0.4550(2) 0.0890(15) Uani 1 d . 2 C
H18B H -0.045 -0.2293 0.4939 0.107 Uiso 1 calc R 2 C
C17A C 0.3241(4) 0.2790(4) 0.5077(2) 0.0794(13) Uani 1 d . 2 B
H17A H 0.3249 0.289 0.5538 0.095 Uiso 1 calc R 2 B
C28B C 0.5895(3) -0.1581(4) 0.3106(2) 0.0736(12) Uani 1 d . 2 C
H28B H 0.6478 -0.0944 0.3387 0.088 Uiso 1 calc R 2 C
C12A C -0.0983(4) -0.0055(4) 0.2203(3) 0.0803(14) Uani 1 d . 2 B
H12A H -0.1481 -0.0745 0.1942 0.096 Uiso 1 calc R 2 B
C23A C 0.7408(4) 0.4964(4) 0.3751(2) 0.0789(14) Uani 1 d . 2 B
H23A H 0.8159 0.5433 0.3981 0.095 Uiso 1 calc R 2 B
C16B C -0.0472(4) -0.1035(4) 0.3806(3) 0.0830(14) Uani 1 d . 2 C
H16B H -0.0719 -0.0507 0.3687 0.1 Uiso 1 calc R 2 C
C17B C -0.0652(4) -0.1300(5) 0.4381(3) 0.0888(16) Uani 1 d . 2 C
H17B H -0.1003 -0.0945 0.4661 0.107 Uiso 1 calc R 2 C
C22B C 0.3680(4) -0.0635(4) 0.5123(2) 0.0738(12) Uani 1 d . 2 C
H22B H 0.3699 0.0035 0.5362 0.089 Uiso 1 calc R 2 C
O2B O 0.0991(4) -0.5025(3) 0.4157(2) 0.1425(17) Uani 1 d . 2 C
C10A C -0.0632(4) 0.1572(4) 0.3033(3) 0.0860(15) Uani 1 d . 2 B
H10A H -0.0893 0.1991 0.3338 0.103 Uiso 1 calc R 2 B
C30A C 0.5452(4) 0.3177(4) 0.0779(2) 0.0792(13) Uani 1 d . 2 B
H30A H 0.6074 0.302 0.0665 0.095 Uiso 1 calc R 2 B
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
Cl3 C38 1.656(12) . ?
C38 Cl4 1.735(11) . ?
Cl3' C38' 1.646(19) . ?
C38' Cl4' 1.808(17) . ?
RuA C2A 1.881(5) . ?
RuA C1A 1.912(4) . ?
RuA C4A 2.211(3) . ?
RuA C5A 2.250(3) . ?
RuA C6A 2.263(3) . ?
RuA C3A 2.289(3) . ?
RuA C7A 2.310(3) . ?
RuA ClA 2.4118(11) . ?
RuB C1B 1.879(5) . ?
RuB C2B 1.889(5) . ?
RuB C7B 2.212(3) . ?
RuB C6B 2.217(3) . ?
RuB C3B 2.240(3) . ?
RuB C5B 2.260(3) . ?
RuB C4B 2.321(3) . ?
RuB ClB 2.3967(10) . ?
C8B C9B 1.387(4) . ?
C8B C13B 1.388(4) . ?
C8B C7B 1.498(4) . ?
C32A C37A 1.383(5) . ?
C32A C33A 1.392(5) . ?
C32A C3A 1.482(4) . ?
C5A C6A 1.433(4) . ?
C5A C4A 1.441(4) . ?
C5A C20A 1.470(4) . ?
C7B C6B 1.417(4) . ?
C7B C3B 1.431(4) . ?
C14A C19A 1.380(5) . ?
C14A C15A 1.388(5) . ?
C14A C6A 1.478(4) . ?
C4A C3A 1.447(4) . ?
C4A C26A 1.489(4) . ?
C7A C3A 1.416(4) . ?
C7A C6A 1.455(4) . ?
C7A C8A 1.467(4) . ?
C4B C5B 1.424(4) . ?
C4B C3B 1.433(4) . ?
C4B C26B 1.484(4) . ?
C1A O1A 1.072(4) . ?
C26A C27A 1.372(5) . ?
C26A C31A 1.384(5) . ?
C20A C25A 1.374(5) . ?
C20A C21A 1.386(5) . ?
C26B C27B 1.389(5) . ?
C26B C31B 1.395(5) . ?
C14B C19B 1.373(5) . ?
C14B C15B 1.386(5) . ?
C14B C6B 1.487(4) . ?
C20B C25B 1.378(5) . ?
C20B C21B 1.379(5) . ?
C20B C5B 1.481(4) . ?
C5B C6B 1.450(4) . ?
C32B C37B 1.374(5) . ?
C32B C33B 1.386(5) . ?
C32B C3B 1.491(4) . ?
C12B C13B 1.365(4) . ?
C12B C11B 1.382(5) . ?
C12B H12B 0.93 . ?
C15A C16A 1.379(5) . ?
C15A H15A 0.93 . ?
C13B H13B 0.93 . ?
C8A C9A 1.386(5) . ?
C8A C13A 1.402(5) . ?
C21A C22A 1.375(5) . ?
C21A H21A 0.93 . ?
C11B C10B 1.373(5) . ?
C11B H11B 0.93 . ?
C9B C10B 1.387(5) . ?
C9B H9B 0.93 . ?
C31B C30B 1.371(5) . ?
C31B H31B 0.93 . ?
C10B H10B 0.93 . ?
C19A C18A 1.390(5) . ?
C19A H19A 0.93 . ?
C31A C30A 1.384(5) . ?
C31A H31A 0.93 . ?
C33A C34A 1.376(5) . ?
C33A H33A 0.93 . ?
C34A C35A 1.375(6) . ?
C34A H34A 0.93 . ?
C33B C34B 1.387(5) . ?
C33B H33B 0.93 . ?
C27A C28A 1.364(5) . ?
C27A H27A 0.93 . ?
C28A C29A 1.360(6) . ?
C28A H28A 0.93 . ?
C27B C28B 1.383(5) . ?
C27B H27B 0.93 . ?
C15B C16B 1.377(5) . ?
C15B H15B 0.93 . ?
C25B C24B 1.377(5) . ?
C25B H25B 0.93 . ?
C13A C12A 1.377(5) . ?
C13A H13A 0.93 . ?
C24B C23B 1.377(6) . ?
C24B H24B 0.93 . ?
C22A C23A 1.358(6) . ?
C22A H22A 0.93 . ?
C16A C17A 1.359(6) . ?
C16A H16A 0.93 . ?
C1B O1B 1.134(5) . ?
C19B C18B 1.371(6) . ?
C19B H19B 0.93 . ?
C30B C29B 1.369(6) . ?
C30B H30B 0.93 . ?
C35B C36B 1.349(6) . ?
C35B C34B 1.374(6) . ?
C35B H35B 0.93 . ?
C21B C22B 1.383(5) . ?
C21B H21B 0.93 . ?
C9A C10A 1.381(6) . ?
C9A H9A 0.93 . ?
C2A O2A 1.143(5) . ?
C36B C37B 1.379(5) . ?
C36B H36B 0.93 . ?
C36A C35A 1.352(7) . ?
C36A C37A 1.397(5) . ?
C36A H36A 0.93 . ?
C2B O2B 1.136(5) . ?
C37B H37B 0.93 . ?
C23B C22B 1.354(6) . ?
C23B H23B 0.93 . ?
C29A C30A 1.359(6) . ?
C29A H29A 0.93 . ?
C34B H34B 0.93 . ?
C25A C24A 1.375(5) . ?
C25A H25A 0.93 . ?
C37A H37A 0.93 . ?
C18A C17A 1.369(6) . ?
C18A H18A 0.93 . ?
C24A C23A 1.382(6) . ?
C24A H24A 0.93 . ?
C35A H35A 0.93 . ?
C11A C12A 1.336(7) . ?
C11A C10A 1.380(7) . ?
C11A H11A 0.93 . ?
C29B C28B 1.363(6) . ?
C29B H29B 0.93 . ?
C18B C17B 1.374(7) . ?
C18B H18B 0.93 . ?
C17A H17A 0.93 . ?
C28B H28B 0.93 . ?
C12A H12A 0.93 . ?
C23A H23A 0.93 . ?
C16B C17B 1.352(6) . ?
C16B H16B 0.93 . ?
C17B H17B 0.93 . ?
C22B H22B 0.93 . ?
C10A H10A 0.93 . ?
C30A H30A 0.93 . ?
