#------------------------------------------------------------------------------
#$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100449.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_4100449
_journal_name_full  'Journal of the American Chemical Society'
_journal_year       2005
loop_
_publ_author_name
'Lavigne, G.'
_chemical_formula_moiety                'C48 H45 N2 O2 P3 Ru'
_chemical_formula_sum                   'C48 H45 N2 O2 P3 Ru'
_chemical_formula_weight                875.84
_space_group_crystal_system             monoclinic
_space_group_name_H-M_alt               'P 21/n'
_space_group_name_Hall                  '-P 2yn'
_space_group_IT_number                  14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                          13.6063(15)
_cell_length_b                          15.7331(10)
_cell_length_c                          19.9643(18)
_cell_angle_alpha                       90
_cell_angle_beta                        102.340(12)
_cell_angle_gamma                       90
_cell_volume                            4175.0(7)
_cell_formula_units_Z                   4
_cell_measurement_temperature           180(2)
_exptl_crystal_density_diffrn           1.393
_diffrn_ambient_temperature             180(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
C1 C 0.2251(3) 0.1860(3) 0.3214(2) 0.0326(10) Uani 1 1 d . . .
C2 C 0.1540(3) 0.3533(3) 0.4301(2) 0.0326(11) Uani 1 1 d . . .
C3 C -0.0277(4) 0.4732(3) 0.1879(3) 0.0469(13) Uani 1 1 d . . .
H3A H -0.0002 0.5219 0.1696 0.070 Uiso 1 1 calc R . .
H3B H -0.0669 0.4914 0.2199 0.070 Uiso 1 1 calc R . .
H3C H -0.0697 0.4421 0.1513 0.070 Uiso 1 1 calc R . .
C4 C 0.1187(4) 0.4006(3) 0.1731(2) 0.0376(11) Uani 1 1 d . . .
H4A H 0.1406 0.4545 0.1579 0.045 Uiso 1 1 calc R . .
H4B H 0.0772 0.3732 0.1334 0.045 Uiso 1 1 calc R . .
C5 C 0.2116(3) 0.3454(3) 0.1980(2) 0.0343(11) Uani 1 1 d . . .
H5A H 0.1901 0.2914 0.2132 0.041 Uiso 1 1 calc R . .
H5B H 0.2425 0.3341 0.1593 0.041 Uiso 1 1 calc R . .
C6 C 0.3548(4) 0.4435(3) 0.2333(3) 0.0405(12) Uani 1 1 d . . .
H6A H 0.3892 0.4187 0.2008 0.061 Uiso 1 1 calc R . .
H6B H 0.4031 0.4613 0.2732 0.061 Uiso 1 1 calc R . .
H6C H 0.3166 0.4918 0.2129 0.061 Uiso 1 1 calc R . .
C11 C 0.1726(4) 0.0875(3) 0.4439(2) 0.0306(10) Uani 1 1 d . . .
C12 C 0.1483(4) 0.0015(3) 0.4409(2) 0.0381(11) Uani 1 1 d . . .
H12 H 0.0819 -0.0151 0.4246 0.046 Uiso 1 1 calc R . .
C13 C 0.2221(5) -0.0601(3) 0.4619(3) 0.0498(15) Uani 1 1 d . . .
H13 H 0.2048 -0.1174 0.4593 0.060 Uiso 1 1 calc R . .
C14 C 0.3198(5) -0.0366(4) 0.4864(3) 0.0564(16) Uani 1 1 d . . .
H14 H 0.3691 -0.0779 0.4992 0.068 Uiso 1 1 calc R . .
C15 C 0.3459(4) 0.0487(4) 0.4921(3) 0.0521(14) Uani 1 1 d . . .
H15 H 0.4119 0.0649 0.5102 0.063 Uiso 1 1 calc R . .
C16 C 0.2725(4) 0.1095(3) 0.4706(2) 0.0420(12) Uani 1 1 d . . .
H16 H 0.2904 0.1667 0.4741 0.050 Uiso 1 1 calc R . .
C21 C 0.0451(3) 0.2035(3) 0.4936(2) 0.0282(10) Uani 1 1 d . . .
C22 C -0.0130(3) 0.2761(3) 0.4940(2) 0.0349(10) Uani 1 1 d . . .
H22 H -0.0313 0.3086 0.4543 0.042 Uiso 1 1 calc R . .
C23 C -0.0441(4) 0.3008(3) 0.5532(3) 0.0431(12) Uani 1 1 d . . .
H23 H -0.0829 0.3495 0.5531 0.052 Uiso 1 1 calc R . .
C24 C -0.0174(4) 0.2526(4) 0.6122(2) 0.0490(13) Uani 1 1 d . . .
H24 H -0.0378 0.2692 0.6518 0.059 Uiso 1 1 calc R . .
C25 C 0.0393(4) 0.1806(4) 0.6124(3) 0.0453(13) Uani 1 1 d . . .
H25 H 0.0573 0.1485 0.6522 0.054 Uiso 1 1 calc R . .
C26 C 0.0701(4) 0.1552(3) 0.5531(2) 0.0367(11) Uani 1 1 d . . .
H26 H 0.1075 0.1057 0.5534 0.044 Uiso 1 1 calc R . .
C31 C -0.0279(3) 0.1139(3) 0.3688(2) 0.0310(10) Uani 1 1 d . . .
C32 C -0.0261(4) 0.0812(3) 0.3047(2) 0.0371(11) Uani 1 1 d . . .
H32 H 0.0304 0.0896 0.2863 0.045 Uiso 1 1 calc R . .
C33 C -0.1077(4) 0.0360(3) 0.2675(3) 0.0436(12) Uani 1 1 d . . .
H33 H -0.1049 0.0140 0.2247 0.052 Uiso 1 1 calc R . .
C34 C -0.1922(4) 0.0235(4) 0.2934(3) 0.0498(14) Uani 1 1 d . . .
H34 H -0.2469 -0.0063 0.2683 0.060 Uiso 1 1 calc R . .
C35 C -0.1949(4) 0.0563(4) 0.3577(3) 0.0534(15) Uani 1 1 d . . .
H35 H -0.2518 0.0482 0.3757 0.064 Uiso 1 1 calc R . .
C36 C -0.1137(4) 0.1007(4) 0.3951(3) 0.0470(13) Uani 1 1 d . . .
H36 H -0.1164 0.1220 0.4381 0.056 Uiso 1 1 calc R . .
C41 C -0.0478(3) 0.2650(3) 0.2041(2) 0.0313(10) Uani 1 1 d . . .
C42 C -0.1483(3) 0.2790(3) 0.1704(2) 0.0406(11) Uani 1 1 d . . .
H42 H -0.1832 0.3249 0.1833 0.049 Uiso 1 1 calc R . .
C43 C -0.1961(4) 0.2257(4) 0.1185(3) 0.0479(13) Uani 1 1 d . . .
H43 H -0.2636 0.2346 0.0985 0.057 Uiso 1 1 calc R . .
C44 C -0.1452(4) 0.1596(3) 0.0960(2) 0.0423(12) Uani 1 1 d . . .
H44 H -0.1781 0.1240 0.0612 0.051 Uiso 1 1 calc R . .
C45 C -0.0447(4) 0.1466(3) 0.1255(2) 0.0435(12) Uani 1 1 d . . .
H45 H -0.0091 0.1032 0.1096 0.052 Uiso 1 1 calc R . .
C46 C 0.0029(3) 0.1986(3) 0.1787(2) 0.0347(11) Uani 1 1 d . . .
H46 H 0.0704 0.1893 0.1982 0.042 Uiso 1 1 calc R . .
C51 C -0.0654(3) 0.3820(3) 0.3147(2) 0.0319(10) Uani 1 1 d . . .
C52 C -0.1504(4) 0.3387(3) 0.3235(2) 0.0379(11) Uani 1 1 d . . .
H52 H -0.1671 0.2866 0.3020 0.045 Uiso 1 1 calc R . .
C53 C -0.2115(4) 0.3737(3) 0.3652(3) 0.0442(13) Uani 1 1 d . . .
H53 H -0.2681 0.3443 0.3717 0.053 Uiso 1 1 calc R . .
C54 C -0.1880(4) 0.4508(3) 0.3963(3) 0.0476(13) Uani 1 1 d . . .
H54 H -0.2293 0.4742 0.4232 0.057 Uiso 1 1 calc R . .
C55 C -0.1039(4) 0.4935(3) 0.3880(3) 0.0479(13) Uani 1 1 d . . .
H55 H -0.0873 0.5453 0.4099 0.057 Uiso 1 1 calc R . .
C56 C -0.0433(4) 0.4597(3) 0.3469(2) 0.0378(11) Uani 1 1 d . . .
H56 H 0.0130 0.4898 0.3409 0.045 Uiso 1 1 calc R . .
C61 C 0.4107(3) 0.3072(3) 0.3646(2) 0.0324(10) Uani 1 1 d . . .
C62 C 0.4431(4) 0.2807(3) 0.4318(2) 0.0357(10) Uani 1 1 d . . .
H62 H 0.4038 0.2928 0.4634 0.043 Uiso 1 1 calc R . .
C63 C 0.5320(4) 0.2369(3) 0.4533(3) 0.0455(12) Uani 1 1 d . . .
H63 H 0.5529 0.2211 0.4990 0.055 Uiso 1 1 calc R . .
C64 C 0.5903(4) 0.2165(3) 0.4061(3) 0.0511(14) Uani 1 1 d . . .
H64 H 0.6507 0.1875 0.4202 0.061 Uiso 1 1 calc R . .
C65 C 0.5582(4) 0.2393(4) 0.3390(3) 0.0515(14) Uani 1 1 d . . .
H65 H 0.5964 0.2243 0.3073 0.062 Uiso 1 1 calc R . .
C66 C 0.4697(3) 0.2843(3) 0.3175(3) 0.0382(11) Uani 1 1 d . . .
H66 H 0.4491 0.2996 0.2716 0.046 Uiso 1 1 calc R . .
C71 C 0.3013(3) 0.4641(3) 0.3752(2) 0.0294(10) Uani 1 1 d . . .
C72 C 0.3628(4) 0.4805(3) 0.4393(2) 0.0345(11) Uani 1 1 d . . .
H72 H 0.4059 0.4388 0.4618 0.041 Uiso 1 1 calc R . .
C73 C 0.3590(4) 0.5605(3) 0.4694(3) 0.0431(12) Uani 1 1 d . . .
H73 H 0.3975 0.5709 0.5130 0.052 Uiso 1 1 calc R . .
C74 C 0.2983(4) 0.6242(3) 0.4347(3) 0.0463(13) Uani 1 1 d . . .
H74 H 0.2969 0.6775 0.4545 0.056 Uiso 1 1 calc R . .
C75 C 0.2405(4) 0.6078(3) 0.3710(3) 0.0429(12) Uani 1 1 d . . .
H75 H 0.2004 0.6505 0.3472 0.052 Uiso 1 1 calc R . .
C76 C 0.2411(4) 0.5280(3) 0.3416(2) 0.0359(11) Uani 1 1 d . . .
H76 H 0.2003 0.5175 0.2987 0.043 Uiso 1 1 calc R . .
N1 N 0.0547(3) 0.4182(2) 0.22313(18) 0.0320(9) Uani 1 1 d . . .
N2 N 0.2874(3) 0.3810(2) 0.25289(18) 0.0320(9) Uani 1 1 d . . .
P1 P 0.08309(9) 0.17328(7) 0.41381(6) 0.0264(2) Uani 1 1 d . . .
P2 P 0.02638(8) 0.33353(7) 0.27085(6) 0.0266(3) Uani 1 1 d . . .
P3 P 0.28839(8) 0.35837(7) 0.33491(6) 0.0271(3) Uani 1 1 d . . .
Ru1 Ru 0.15781(3) 0.27701(2) 0.355808(16) 0.02355(11) Uani 1 1 d . . .
O1 O 0.2757(3) 0.1332(2) 0.30504(18) 0.0464(9) Uani 1 1 d . . .
O2 O 0.1556(3) 0.3999(2) 0.47414(17) 0.0423(8) 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
C1 O1 1.169(5) . ?
C1 Ru1 1.904(5) . ?
C2 O2 1.143(5) . ?
C2 Ru1 1.916(5) . ?
C3 N1 1.470(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 N1 1.484(5) . ?
C4 C5 1.526(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N2 1.447(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N2 1.455(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C11 C12 1.391(7) . ?
C11 C16 1.394(7) . ?
C11 P1 1.832(5) . ?
C12 C13 1.395(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C26 1.390(6) . ?
C21 C22 1.390(6) . ?
C21 P1 1.840(4) . ?
C22 C23 1.394(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.384(6) . ?
C31 C36 1.393(6) . ?
C31 P1 1.839(5) . ?
C32 C33 1.393(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.371(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.391(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C46 1.404(6) . ?
C41 C42 1.406(6) . ?
C41 P2 1.840(5) . ?
C42 C43 1.384(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.376(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.384(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.387(7) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C56 1.385(7) . ?
C51 C52 1.386(6) . ?
C51 P2 1.836(4) . ?
C52 C53 1.409(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.370(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.367(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.388(7) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C62 1.386(6) . ?
C61 C66 1.407(6) . ?
C61 P3 1.829(5) . ?
C62 C63 1.378(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.392(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.365(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.385(7) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C76 1.379(6) . ?
C71 C72 1.394(6) . ?
C71 P3 1.839(4) . ?
C72 C73 1.400(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.386(8) . ?
C73 H73 0.9300 . ?
C74 C75 1.370(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.386(7) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
N1 P2 1.729(4) . ?
N2 P3 1.673(4) . ?
P1 Ru1 2.3539(11) . ?
P2 Ru1 2.3600(12) . ?
P3 Ru1 2.2992(11) . ?
_cod_database_code 4100449
