#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:11:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178497 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/08/4060828.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_4060828
loop_
_publ_author_name
'Ren, Tong'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0109004
_journal_year                    2002
_chemical_formula_sum            'C53 H46 N8 Ru2 Si'
_chemical_formula_weight         1025.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.5760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2025(8)
_cell_length_b                   14.9544(9)
_cell_length_c                   22.6046(14)
_cell_measurement_temperature    300(2)
_cell_volume                     4791.6(5)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.421
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060828
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.271583(15) -0.015020(14) 0.318398(10) 0.04141(7) Uani 1 1 d . . .
Ru2 Ru 0.227743(17) 0.132175(15) 0.357483(10) 0.04731(8) Uani 1 1 d . . .
Si Si 0.22040(7) 0.43027(6) 0.45566(4) 0.0595(2) Uani 1 1 d . . .
N1 N 0.08895(16) 0.11349(16) 0.34234(10) 0.0509(6) Uani 1 1 d . . .
N2 N 0.12925(15) -0.03759(15) 0.34088(10) 0.0467(6) Uani 1 1 d . . .
N3 N 0.23387(15) 0.17803(15) 0.27095(10) 0.0476(6) Uani 1 1 d . . .
N4 N 0.22139(15) 0.03019(15) 0.23806(9) 0.0439(5) Uani 1 1 d . . .
N5 N 0.37944(16) 0.13774(14) 0.36956(10) 0.0461(6) Uani 1 1 d . . .
N6 N 0.39908(15) 0.02434(14) 0.30085(9) 0.0423(5) Uani 1 1 d . . .
N7 N 0.22669(16) 0.07312(15) 0.43897(10) 0.0486(6) Uani 1 1 d . . .
N8 N 0.31478(15) -0.04460(15) 0.40371(9) 0.0440(5) Uani 1 1 d . . .
C1 C 0.2280(2) 0.2542(2) 0.39050(14) 0.0567(8) Uani 1 1 d . . .
C2 C 0.2238(2) 0.3271(2) 0.41391(15) 0.0663(9) Uani 1 1 d . . .
C3 C 0.27171(19) -0.1398(2) 0.29092(12) 0.0471(7) Uani 1 1 d . . .
C4 C 0.2791(2) -0.2179(2) 0.27867(13) 0.0506(7) Uani 1 1 d . . .
C5 C 0.2884(2) -0.3085(2) 0.27240(14) 0.0556(8) Uani 1 1 d . . .
C6 C 0.2968(3) -0.3866(3) 0.26955(19) 0.0772(11) Uani 1 1 d . . .
C7 C 0.3329(3) 0.4461(3) 0.5008(2) 0.1126(15) Uani 1 1 d . . .
H7A H 0.3841 0.4502 0.4751 0.169 Uiso 1 1 calc R . .
H7B H 0.3432 0.3962 0.5271 0.169 Uiso 1 1 calc R . .
H7C H 0.3297 0.5001 0.5235 0.169 Uiso 1 1 calc R . .
C8 C 0.2034(4) 0.5263(3) 0.4054(2) 0.1205(17) Uani 1 1 d . . .
H8A H 0.2550 0.5295 0.3799 0.181 Uiso 1 1 calc R . .
H8B H 0.2010 0.5803 0.4281 0.181 Uiso 1 1 calc R . .
H8C H 0.1453 0.5192 0.3817 0.181 Uiso 1 1 calc R . .
C9 C 0.1223(3) 0.4226(3) 0.50549(17) 0.1000(14) Uani 1 1 d . . .
H9A H 0.0641 0.4135 0.4824 0.150 Uiso 1 1 calc R . .
H9B H 0.1187 0.4771 0.5277 0.150 Uiso 1 1 calc R . .
H9C H 0.1332 0.3734 0.5323 0.150 Uiso 1 1 calc R . .
C10 C 0.0233(2) 0.1797(2) 0.33494(15) 0.0678(9) Uani 1 1 d . . .
H10A H 0.0434 0.2389 0.3366 0.081 Uiso 1 1 calc R . .
C11 C -0.0702(2) 0.1626(3) 0.32518(17) 0.0776(11) Uani 1 1 d . . .
H11A H -0.1132 0.2092 0.3196 0.093 Uiso 1 1 calc R . .
C12 C -0.1004(2) 0.0740(3) 0.32364(16) 0.0762(11) Uani 1 1 d . . .
H12A H -0.1644 0.0611 0.3176 0.091 Uiso 1 1 calc R . .
C13 C -0.0371(2) 0.0065(2) 0.33087(15) 0.0657(9) Uani 1 1 d . . .
H13A H -0.0577 -0.0525 0.3307 0.079 Uiso 1 1 calc R . .
C14 C 0.06099(19) 0.0260(2) 0.33875(12) 0.0495(7) Uani 1 1 d . . .
C15 C 0.09574(19) -0.1250(2) 0.35666(14) 0.0525(8) Uani 1 1 d . . .
C16 C 0.0862(2) -0.1429(2) 0.41554(15) 0.0705(10) Uani 1 1 d . . .
H16A H 0.1017 -0.0998 0.4442 0.085 Uiso 1 1 calc R . .
C17 C 0.0524(3) -0.2277(3) 0.4319(2) 0.0934(13) Uani 1 1 d . . .
H17A H 0.0462 -0.2415 0.4716 0.112 Uiso 1 1 calc R . .
C18 C 0.0288(3) -0.2895(3) 0.3889(3) 0.0950(14) Uani 1 1 d . . .
H18A H 0.0062 -0.3451 0.3997 0.114 Uiso 1 1 calc R . .
C19 C 0.0376(3) -0.2716(3) 0.3312(2) 0.0901(12) Uani 1 1 d . . .
H19A H 0.0215 -0.3146 0.3026 0.108 Uiso 1 1 calc R . .
C20 C 0.0706(2) -0.1890(2) 0.31452(17) 0.0681(9) Uani 1 1 d . . .
H20A H 0.0760 -0.1763 0.2746 0.082 Uiso 1 1 calc R . .
C21 C 0.2424(2) 0.2660(2) 0.25757(15) 0.0640(9) Uani 1 1 d . . .
H21A H 0.2502 0.3065 0.2887 0.077 Uiso 1 1 calc R . .
C22 C 0.2402(3) 0.2985(2) 0.20125(17) 0.0800(11) Uani 1 1 d . . .
H22A H 0.2468 0.3594 0.1943 0.096 Uiso 1 1 calc R . .
C23 C 0.2282(3) 0.2393(2) 0.15461(16) 0.0748(10) Uani 1 1 d . . .
H23A H 0.2267 0.2599 0.1157 0.090 Uiso 1 1 calc R . .
C24 C 0.2186(2) 0.1513(2) 0.16587(14) 0.0613(8) Uani 1 1 d . . .
H24A H 0.2089 0.1115 0.1345 0.074 Uiso 1 1 calc R . .
C25 C 0.22306(18) 0.11876(19) 0.22484(12) 0.0450(7) Uani 1 1 d . . .
C26 C 0.1858(2) -0.02755(19) 0.19116(12) 0.0506(7) Uani 1 1 d . . .
C27 C 0.0892(2) -0.0346(2) 0.18002(15) 0.0664(9) Uani 1 1 d . . .
H27A H 0.0486 -0.0022 0.2026 0.080 Uiso 1 1 calc R . .
C28 C 0.0533(3) -0.0904(3) 0.13492(18) 0.0857(12) Uani 1 1 d . . .
H28A H -0.0116 -0.0954 0.1273 0.103 Uiso 1 1 calc R . .
C29 C 0.1129(4) -0.1379(3) 0.10183(18) 0.0941(14) Uani 1 1 d . . .
H29A H 0.0885 -0.1749 0.0716 0.113 Uiso 1 1 calc R . .
C30 C 0.2088(3) -0.1313(2) 0.11299(16) 0.0810(11) Uani 1 1 d . . .
H30A H 0.2490 -0.1637 0.0902 0.097 Uiso 1 1 calc R . .
C31 C 0.2456(2) -0.0770(2) 0.15764(13) 0.0622(8) Uani 1 1 d . . .
H31A H 0.3105 -0.0734 0.1654 0.075 Uiso 1 1 calc R . .
C32 C 0.4220(2) 0.1927(2) 0.41097(13) 0.0567(8) Uani 1 1 d . . .
H32A H 0.3841 0.2201 0.4378 0.068 Uiso 1 1 calc R . .
C33 C 0.5155(2) 0.2103(2) 0.41592(15) 0.0663(9) Uani 1 1 d . . .
H33A H 0.5409 0.2472 0.4459 0.080 Uiso 1 1 calc R . .
C34 C 0.5724(2) 0.1722(2) 0.37540(15) 0.0656(9) Uani 1 1 d . . .
H34A H 0.6361 0.1867 0.3758 0.079 Uiso 1 1 calc R . .
C35 C 0.5342(2) 0.1134(2) 0.33517(13) 0.0559(8) Uani 1 1 d . . .
H35A H 0.5721 0.0868 0.3081 0.067 Uiso 1 1 calc R . .
C36 C 0.43804(19) 0.09234(18) 0.33398(11) 0.0436(6) Uani 1 1 d . . .
C37 C 0.45101(18) -0.01142(19) 0.25371(12) 0.0461(7) Uani 1 1 d . . .
C38 C 0.4635(2) 0.0394(2) 0.20417(13) 0.0583(8) Uani 1 1 d . . .
H38A H 0.4416 0.0980 0.2021 0.070 Uiso 1 1 calc R . .
C39 C 0.5090(3) 0.0028(3) 0.15719(15) 0.0747(10) Uani 1 1 d . . .
H39A H 0.5170 0.0367 0.1233 0.090 Uiso 1 1 calc R . .
C40 C 0.5419(3) -0.0825(3) 0.16082(17) 0.0799(11) Uani 1 1 d . . .
H40A H 0.5730 -0.1066 0.1295 0.096 Uiso 1 1 calc R . .
C41 C 0.5296(2) -0.1330(2) 0.20993(17) 0.0750(10) Uani 1 1 d . . .
H41A H 0.5519 -0.1915 0.2117 0.090 Uiso 1 1 calc R . .
C42 C 0.4842(2) -0.0980(2) 0.25705(14) 0.0571(8) Uani 1 1 d . . .
H42A H 0.4762 -0.1324 0.2906 0.068 Uiso 1 1 calc R . .
C43 C 0.1779(2) 0.1078(2) 0.48351(14) 0.0622(9) Uani 1 1 d . . .
H43A H 0.1400 0.1575 0.4753 0.075 Uiso 1 1 calc R . .
C44 C 0.1815(3) 0.0738(3) 0.53900(15) 0.0777(11) Uani 1 1 d . . .
H44A H 0.1449 0.0980 0.5677 0.093 Uiso 1 1 calc R . .
C45 C 0.2412(3) 0.0020(3) 0.55223(15) 0.0829(11) Uani 1 1 d . . .
H45A H 0.2476 -0.0203 0.5907 0.100 Uiso 1 1 calc R . .
C46 C 0.2900(2) -0.0354(2) 0.50902(13) 0.0656(9) Uani 1 1 d . . .
H46A H 0.3312 -0.0825 0.5180 0.079 Uiso 1 1 calc R . .
C47 C 0.2785(2) -0.00296(19) 0.45026(12) 0.0483(7) Uani 1 1 d . . .
C48 C 0.3809(2) -0.11566(19) 0.41587(12) 0.0493(7) Uani 1 1 d . . .
C49 C 0.4756(2) -0.0957(2) 0.42434(14) 0.0683(9) Uani 1 1 d . . .
H49A H 0.4956 -0.0365 0.4262 0.082 Uiso 1 1 calc R . .
C50 C 0.5409(3) -0.1648(4) 0.42998(18) 0.0935(13) Uani 1 1 d . . .
H50A H 0.6049 -0.1520 0.4358 0.112 Uiso 1 1 calc R . .
C51 C 0.5114(4) -0.2506(4) 0.42709(19) 0.1070(16) Uani 1 1 d . . .
H51A H 0.5557 -0.2965 0.4292 0.128 Uiso 1 1 calc R . .
C52 C 0.4179(4) -0.2709(3) 0.42106(18) 0.1002(15) Uani 1 1 d . . .
H52A H 0.3986 -0.3303 0.4210 0.120 Uiso 1 1 calc R . .
C53 C 0.3519(3) -0.2036(2) 0.41511(14) 0.0693(9) Uani 1 1 d . . .
H53A H 0.2880 -0.2174 0.4106 0.083 Uiso 1 1 calc R . .
H6 H 0.303(2) -0.446(2) 0.2700(16) 0.091(12) Uiso 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 C3 1.966(3) . ?
Ru1 N6 1.968(2) . ?
Ru1 N4 2.025(2) . ?
Ru1 N8 2.035(2) . ?
Ru1 N2 2.142(2) . ?
Ru1 Ru2 2.4662(3) . ?
Ru2 C1 1.972(3) . ?
Ru2 N1 1.999(2) . ?
Ru2 N7 2.044(2) . ?
Ru2 N3 2.080(2) . ?
Ru2 N5 2.156(2) . ?
Si C2 1.812(3) . ?
Si C8 1.838(4) . ?
Si C9 1.849(4) . ?
Si C7 1.856(4) . ?
N1 C10 1.363(4) . ?
N1 C14 1.368(4) . ?
N2 C14 1.357(3) . ?
N2 C15 1.443(4) . ?
N3 C21 1.357(4) . ?
N3 C25 1.370(3) . ?
N4 C25 1.358(3) . ?
N4 C26 1.435(4) . ?
N5 C32 1.359(3) . ?
N5 C36 1.373(3) . ?
N6 C36 1.360(3) . ?
N6 C37 1.436(3) . ?
N7 C43 1.360(3) . ?
N7 C47 1.370(3) . ?
N8 C47 1.352(3) . ?
N8 C48 1.434(3) . ?
C1 C2 1.214(4) . ?
C3 C4 1.206(4) . ?
C4 C5 1.370(4) . ?
C5 C6 1.175(5) . ?
C10 C11 1.357(5) . ?
C11 C12 1.393(5) . ?
C12 C13 1.355(4) . ?
C13 C14 1.423(4) . ?
C15 C16 1.373(4) . ?
C15 C20 1.381(4) . ?
C16 C17 1.414(5) . ?
C17 C18 1.368(6) . ?
C18 C19 1.344(6) . ?
C19 C20 1.382(5) . ?
C21 C22 1.361(4) . ?
C22 C23 1.379(5) . ?
C23 C24 1.348(4) . ?
C24 C25 1.417(4) . ?
C26 C27 1.384(4) . ?
C26 C31 1.386(4) . ?
C27 C28 1.390(5) . ?
C28 C29 1.363(6) . ?
C29 C30 1.373(6) . ?
C30 C31 1.373(4) . ?
C32 C33 1.351(4) . ?
C33 C34 1.382(4) . ?
C34 C35 1.354(4) . ?
C35 C36 1.400(4) . ?
C37 C38 1.374(4) . ?
C37 C42 1.379(4) . ?
C38 C39 1.389(4) . ?
C39 C40 1.359(5) . ?
C40 C41 1.363(5) . ?
C41 C42 1.382(4) . ?
C43 C44 1.351(4) . ?
C44 C45 1.389(5) . ?
C45 C46 1.354(4) . ?
C46 C47 1.414(4) . ?
C48 C53 1.378(4) . ?
C48 C49 1.379(4) . ?
C49 C50 1.388(5) . ?
C50 C51 1.350(6) . ?
C51 C52 1.361(6) . ?
C52 C53 1.376(5) . ?
