#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100538.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_4100538
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052973a
_journal_year                    2005
_chemical_formula_moiety         'C24 H51 N O2 P2 Ru Si2'
_chemical_formula_sum            'C24 H51 N O2 P2 Ru Si2'
_chemical_formula_weight         604.85
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.5240(19)
_cell_length_b                   15.788(2)
_cell_length_c                   30.928(5)
_cell_measurement_temperature    120(2)
_cell_volume                     6115.4(16)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.314
_cod_database_code               4100538
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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 0.54433(2) 0.231572(16) 0.138728(8) 0.02315(8) Uani 1 1 d . . .
P1 P 0.40649(7) 0.14874(5) 0.10526(3) 0.02158(17) Uani 1 1 d . A .
P2 P 0.67900(7) 0.32426(5) 0.16469(3) 0.02219(18) Uani 1 1 d . A .
Si1 Si 0.51905(7) 0.24423(6) 0.03331(3) 0.0262(2) Uani 1 1 d . . .
Si2 Si 0.60492(7) 0.39867(6) 0.07947(3) 0.0241(2) Uani 1 1 d . . .
N1 N 0.5548(2) 0.29824(16) 0.07905(8) 0.0212(5) Uani 1 1 d . A .
C1 C 0.6301(3) 0.1754(2) 0.01267(12) 0.0403(9) Uani 1 1 d . A .
H1A H 0.6501 0.1343 0.0350 0.061 Uiso 1 1 calc R . .
H1B H 0.6920 0.2107 0.0055 0.061 Uiso 1 1 calc R . .
H1C H 0.6062 0.1453 -0.0133 0.061 Uiso 1 1 calc R . .
C2 C 0.4723(3) 0.3109(3) -0.01315(12) 0.0415(9) Uani 1 1 d . A .
H2A H 0.4190 0.3516 -0.0029 0.062 Uiso 1 1 calc R . .
H2B H 0.4403 0.2744 -0.0353 0.062 Uiso 1 1 calc R . .
H2C H 0.5331 0.3414 -0.0256 0.062 Uiso 1 1 calc R . .
C3 C 0.3984(3) 0.1798(2) 0.04851(10) 0.0286(7) Uani 1 1 d . A .
H3A H 0.3328 0.2136 0.0437 0.034 Uiso 1 1 calc R . .
H3B H 0.3945 0.1286 0.0301 0.034 Uiso 1 1 calc R . .
C4 C 0.4097(3) 0.0296(2) 0.10365(10) 0.0257(7) Uani 1 1 d . . .
C5 C 0.5000(3) 0.0022(2) 0.07334(14) 0.0435(10) Uani 1 1 d . A .
H5A H 0.5061 -0.0597 0.0736 0.065 Uiso 1 1 calc R . .
H5B H 0.5674 0.0273 0.0831 0.065 Uiso 1 1 calc R . .
H5C H 0.4843 0.0214 0.0439 0.065 Uiso 1 1 calc R . .
C6 C 0.3048(3) -0.0083(2) 0.08647(12) 0.0391(9) Uani 1 1 d . A .
H6A H 0.3129 -0.0696 0.0830 0.059 Uiso 1 1 calc R . .
H6B H 0.2876 0.0173 0.0584 0.059 Uiso 1 1 calc R . .
H6C H 0.2470 0.0034 0.1070 0.059 Uiso 1 1 calc R . .
C7 C 0.4321(3) -0.0070(2) 0.14828(12) 0.0359(9) Uani 1 1 d . A .
H7A H 0.4337 -0.0689 0.1466 0.054 Uiso 1 1 calc R . .
H7B H 0.3757 0.0107 0.1683 0.054 Uiso 1 1 calc R . .
H7C H 0.5012 0.0138 0.1587 0.054 Uiso 1 1 calc R . .
C8 C 0.2772(3) 0.1885(2) 0.12945(11) 0.0305(8) Uani 1 1 d . . .
C9 C 0.1794(3) 0.1822(3) 0.10018(13) 0.0403(9) Uani 1 1 d . A .
H9A H 0.1171 0.2056 0.1152 0.060 Uiso 1 1 calc R . .
H9B H 0.1661 0.1226 0.0930 0.060 Uiso 1 1 calc R . .
H9C H 0.1923 0.2142 0.0735 0.060 Uiso 1 1 calc R . .
C10 C 0.2521(3) 0.1468(2) 0.17288(11) 0.0356(8) Uani 1 1 d . A .
H10A H 0.1931 0.1770 0.1869 0.053 Uiso 1 1 calc R . .
H10B H 0.3154 0.1490 0.1915 0.053 Uiso 1 1 calc R . .
H10C H 0.2317 0.0876 0.1681 0.053 Uiso 1 1 calc R . .
C11 C 0.3018(3) 0.2833(2) 0.13746(13) 0.0368(8) Uani 0.665(5) 1 d P A 1
H11A H 0.3648 0.2883 0.1561 0.044 Uiso 0.665(5) 1 calc PR A 1
H11B H 0.2405 0.3101 0.1516 0.044 Uiso 0.665(5) 1 calc PR A 1
H11C H 0.3157 0.3114 0.1098 0.044 Uiso 0.665(5) 1 calc PR A 1
C11D C 0.3018(3) 0.2833(2) 0.13746(13) 0.0368(8) Uani 0.335(5) 1 d P A 2
H11D H 0.3064 0.3129 0.1093 0.044 Uiso 0.335(5) 1 calc PR A 2
H11E H 0.2424 0.3089 0.1540 0.044 Uiso 0.335(5) 1 calc PR A 2
C12 C 0.6735(3) 0.4344(3) 0.02889(12) 0.0440(10) Uani 1 1 d . A .
H12A H 0.7220 0.3898 0.0188 0.066 Uiso 1 1 calc R . .
H12B H 0.7143 0.4860 0.0348 0.066 Uiso 1 1 calc R . .
H12C H 0.6200 0.4460 0.0065 0.066 Uiso 1 1 calc R . .
C13 C 0.4998(3) 0.4796(2) 0.09082(14) 0.0407(9) Uani 1 1 d . A .
H13A H 0.4638 0.4657 0.1180 0.061 Uiso 1 1 calc R . .
H13B H 0.4475 0.4798 0.0672 0.061 Uiso 1 1 calc R . .
H13C H 0.5329 0.5356 0.0931 0.061 Uiso 1 1 calc R . .
C14 C 0.7115(3) 0.3990(2) 0.12164(11) 0.0293(8) Uani 1 1 d . A .
H14A H 0.7806 0.3832 0.1084 0.035 Uiso 1 1 calc R . .
H14B H 0.7186 0.4566 0.1339 0.035 Uiso 1 1 calc R . .
C15 C 0.8009(3) 0.2548(2) 0.16860(12) 0.0361(9) Uani 1 1 d . . .
C16 C 0.9078(3) 0.2997(3) 0.16282(15) 0.0539(12) Uani 1 1 d . A .
H16A H 0.9659 0.2584 0.1652 0.081 Uiso 1 1 calc R . .
H16B H 0.9161 0.3430 0.1853 0.081 Uiso 1 1 calc R . .
H16C H 0.9102 0.3266 0.1343 0.081 Uiso 1 1 calc R . .
C17 C 0.7827(3) 0.1933(3) 0.13045(13) 0.0441(10) Uani 0.665(5) 1 d P A 1
H17A H 0.7886 0.2247 0.1028 0.053 Uiso 0.665(5) 1 calc PR A 1
H17B H 0.8385 0.1489 0.1308 0.053 Uiso 0.665(5) 1 calc PR A 1
C17D C 0.7827(3) 0.1933(3) 0.13045(13) 0.0441(10) Uani 0.335(5) 1 d P A 2
H17C H 0.7141 0.1643 0.1342 0.053 Uiso 0.335(5) 1 calc PR A 2
H17D H 0.8403 0.1514 0.1297 0.053 Uiso 0.335(5) 1 calc PR A 2
H17E H 0.7820 0.2252 0.1033 0.053 Uiso 0.335(5) 1 calc PR A 2
C18 C 0.8035(3) 0.2038(3) 0.21083(13) 0.0430(10) Uani 1 1 d . A .
H18A H 0.8605 0.1614 0.2093 0.065 Uiso 1 1 calc R . .
H18B H 0.7347 0.1754 0.2150 0.065 Uiso 1 1 calc R . .
H18C H 0.8170 0.2422 0.2351 0.065 Uiso 1 1 calc R . .
C19 C 0.6605(3) 0.3916(2) 0.21404(12) 0.0368(9) Uani 1 1 d . . .
C20 C 0.5765(5) 0.4587(3) 0.20240(14) 0.0654(15) Uani 1 1 d . A .
H20A H 0.5601 0.4928 0.2280 0.098 Uiso 1 1 calc R . .
H20B H 0.5114 0.4306 0.1922 0.098 Uiso 1 1 calc R . .
H20C H 0.6044 0.4955 0.1795 0.098 Uiso 1 1 calc R . .
C21 C 0.7642(4) 0.4369(3) 0.22773(14) 0.0649(15) Uani 1 1 d . A .
H21A H 0.7488 0.4760 0.2516 0.097 Uiso 1 1 calc R . .
H21B H 0.7928 0.4687 0.2031 0.097 Uiso 1 1 calc R . .
H21C H 0.8167 0.3948 0.2372 0.097 Uiso 1 1 calc R . .
C22 C 0.6179(3) 0.3391(2) 0.25160(12) 0.0430(10) Uani 1 1 d . A .
H22A H 0.6084 0.3755 0.2770 0.064 Uiso 1 1 calc R . .
H22B H 0.6688 0.2939 0.2585 0.064 Uiso 1 1 calc R . .
H22C H 0.5491 0.3141 0.2435 0.064 Uiso 1 1 calc R . .
C23 C 0.5290(2) 0.1746(2) 0.19178(11) 0.0247(7) Uani 1 1 d . A .
O23 O 0.5212(2) 0.14101(16) 0.22279(8) 0.0371(6) Uani 1 1 d . . .
O24 O 0.6756(3) 0.0783(2) 0.13223(16) 0.0518(14) Uani 0.665(5) 1 d P A 1
C24 C 0.6770(4) 0.1536(3) 0.13330(16) 0.0287(12) Uani 0.665(5) 1 d P A 1
O24D O 0.3969(6) 0.3392(6) 0.1927(3) 0.051(3) Uani 0.335(5) 1 d P A 2
C24D C 0.4043(9) 0.2963(7) 0.1618(3) 0.037(3) Uani 0.335(5) 1 d P A 2
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 C23 1.881(4) . ?
Ru1 C24 2.075(5) . ?
Ru1 N1 2.129(2) . ?
Ru1 C24D 2.152(12) . ?
Ru1 P2 2.3729(9) . ?
Ru1 P1 2.4005(9) . ?
P1 C3 1.825(3) . ?
P1 C4 1.882(3) . ?
P1 C8 1.891(3) . ?
P2 C14 1.825(3) . ?
P2 C19 1.875(4) . ?
P2 C15 1.884(4) . ?
Si1 N1 1.711(3) . ?
Si1 C2 1.874(4) . ?
Si1 C1 1.877(4) . ?
Si1 C3 1.882(3) . ?
Si2 N1 1.705(3) . ?
Si2 C14 1.866(3) . ?
Si2 C13 1.868(4) . ?
Si2 C12 1.871(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C7 1.522(5) . ?
C4 C5 1.532(5) . ?
C4 C6 1.538(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.526(5) . ?
C8 C10 1.529(5) . ?
C8 C11 1.548(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.526(5) . ?
C15 C18 1.534(5) . ?
C15 C17 1.545(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C24 1.467(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.524(5) . ?
C19 C20 1.536(6) . ?
C19 C21 1.541(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O23 1.101(4) . ?
O24 C24 1.190(6) . ?
O24D C24D 1.174(13) . ?
