#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:42:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178750 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100447.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_4100447
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C56 H45 O2 P3 Ru'
_chemical_formula_sum            'C56 H45 O2 P3 Ru'
_chemical_formula_weight         943.90
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.256(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7703(15)
_cell_length_b                   11.8068(9)
_cell_length_c                   21.5849(15)
_cell_measurement_temperature    180(2)
_cell_volume                     4542.8(6)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.380
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100447
loop_
_symmetry_equiv_pos_as_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'
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 0.468145(12) 0.017022(17) 0.213798(10) 0.01889(6) Uani 1 1 d . . .
P1 P 0.50353(4) -0.17093(6) 0.24433(3) 0.01970(16) Uani 1 1 d . . .
P2 P 0.51592(4) 0.16115(6) 0.28979(4) 0.02256(17) Uani 1 1 d . . .
P3 P 0.38763(4) 0.06809(6) 0.11056(3) 0.02046(17) Uani 1 1 d . . .
O1 O 0.60992(11) 0.04630(16) 0.17312(9) 0.0395(6) Uani 1 1 d . . .
O2 O 0.32947(10) -0.01639(16) 0.25761(9) 0.0352(5) Uani 1 1 d . . .
C1 C 0.55602(15) 0.0336(2) 0.18726(12) 0.0241(6) Uani 1 1 d . . .
C2 C 0.38173(15) -0.0036(2) 0.24148(12) 0.0244(6) Uani 1 1 d . . .
C11 C 0.44010(14) -0.2882(2) 0.20662(12) 0.0197(6) Uani 1 1 d . . .
C12 C 0.37129(15) -0.2936(2) 0.21850(12) 0.0252(7) Uani 1 1 d . . .
H12 H 0.3581 -0.2345 0.2428 0.030 Uiso 1 1 calc R . .
C13 C 0.32194(16) -0.3817(2) 0.19619(13) 0.0311(7) Uani 1 1 d . . .
H13 H 0.2755 -0.3830 0.2052 0.037 Uiso 1 1 calc R . .
C14 C 0.34002(13) -0.46790(16) 0.16075(9) 0.0367(8) Uani 1 1 d . . .
H14 H 0.3061 -0.5289 0.1451 0.044 Uiso 1 1 calc R . .
C15 C 0.40736(13) -0.46517(16) 0.14825(9) 0.0423(8) Uani 1 1 d . . .
H15 H 0.4201 -0.5245 0.1239 0.051 Uiso 1 1 d R . .
C16 C 0.45700(16) -0.3761(2) 0.17097(13) 0.0302(7) Uani 1 1 d . . .
H16 H 0.5034 -0.3753 0.1619 0.036 Uiso 1 1 calc R . .
C21 C 0.59153(15) -0.2102(2) 0.23147(12) 0.0193(6) Uani 1 1 d . . .
C22 C 0.59603(16) -0.2157(2) 0.16813(13) 0.0281(7) Uani 1 1 d . . .
H22 H 0.5522 -0.2034 0.1320 0.034 Uiso 1 1 calc R . .
C23 C 0.66348(18) -0.2389(2) 0.15724(15) 0.0355(8) Uani 1 1 d . . .
H23 H 0.6653 -0.2437 0.1138 0.043 Uiso 1 1 calc R . .
C24 C 0.72800(18) -0.2550(2) 0.20905(16) 0.0393(8) Uani 1 1 d . . .
H24 H 0.7742 -0.2707 0.2014 0.047 Uiso 1 1 calc R . .
C25 C 0.72495(16) -0.2481(2) 0.27166(15) 0.0342(8) Uani 1 1 d . . .
H25 H 0.7694 -0.2576 0.3075 0.041 Uiso 1 1 calc R . .
C26 C 0.65740(15) -0.2274(2) 0.28278(14) 0.0283(7) Uani 1 1 d . . .
H26 H 0.6559 -0.2249 0.3264 0.034 Uiso 1 1 calc R . .
C31 C 0.51944(14) -0.2178(2) 0.32951(12) 0.0225(6) Uani 1 1 d . . .
C32 C 0.53026(16) -0.3324(2) 0.34577(13) 0.0316(7) Uani 1 1 d . . .
H32 H 0.5296 -0.3864 0.3129 0.038 Uiso 1 1 calc R . .
C33 C 0.54190(17) -0.3677(3) 0.40902(14) 0.0399(8) Uani 1 1 d . . .
H33 H 0.5486 -0.4460 0.4194 0.048 Uiso 1 1 calc R . .
C34 C 0.54383(17) -0.2899(3) 0.45742(14) 0.0434(9) Uani 1 1 d . . .
H34 H 0.5523 -0.3142 0.5011 0.052 Uiso 1 1 calc R . .
C35 C 0.53342(17) -0.1773(3) 0.44198(14) 0.0390(8) Uani 1 1 d . . .
H35 H 0.5346 -0.1235 0.4751 0.047 Uiso 1 1 calc R . .
C36 C 0.52111(15) -0.1413(2) 0.37799(13) 0.0286(7) Uani 1 1 d . . .
H36 H 0.5138 -0.0630 0.3678 0.034 Uiso 1 1 calc R . .
C41 C 0.59303(15) 0.1192(2) 0.36350(13) 0.0242(7) Uani 1 1 d . . .
C42 C 0.65123(15) 0.0561(2) 0.35431(14) 0.0299(7) Uani 1 1 d . . .
H42 H 0.6500 0.0372 0.3112 0.036 Uiso 1 1 calc R . .
C43 C 0.71140(15) 0.0199(2) 0.40668(14) 0.0370(7) Uani 1 1 d . . .
H43 H 0.7512 -0.0216 0.3991 0.044 Uiso 1 1 calc R . .
C44 C 0.71301(18) 0.0443(3) 0.46934(15) 0.0468(9) Uani 1 1 d . . .
H44 H 0.7533 0.0183 0.5053 0.056 Uiso 1 1 calc R . .
C45 C 0.6557(2) 0.1068(3) 0.47969(15) 0.0520(10) Uani 1 1 d . . .
H45 H 0.6566 0.1235 0.5230 0.062 Uiso 1 1 calc R . .
C46 C 0.59623(17) 0.1461(2) 0.42693(14) 0.0393(8) Uani 1 1 d . . .
H46 H 0.5579 0.1912 0.4346 0.047 Uiso 1 1 calc R . .
C51 C 0.56173(15) 0.2836(2) 0.26598(14) 0.0250(7) Uani 1 1 d . . .
C52 C 0.60454(16) 0.3603(2) 0.31248(15) 0.0343(8) Uani 1 1 d . . .
H52 H 0.6102 0.3488 0.3573 0.041 Uiso 1 1 calc R . .
C53 C 0.63849(16) 0.4521(2) 0.29419(17) 0.0445(9) Uani 1 1 d . . .
H53 H 0.6663 0.5043 0.3262 0.053 Uiso 1 1 calc R . .
C54 C 0.63223(16) 0.4686(2) 0.22917(17) 0.0444(9) Uani 1 1 d . . .
H54 H 0.6573 0.5302 0.2168 0.053 Uiso 1 1 calc R . .
C55 C 0.58971(17) 0.3957(2) 0.18270(16) 0.0409(8) Uani 1 1 d . . .
H55 H 0.5843 0.4078 0.1380 0.049 Uiso 1 1 calc R . .
C56 C 0.55447(15) 0.3040(2) 0.20107(14) 0.0301(7) Uani 1 1 d . . .
H56 H 0.5248 0.2543 0.1685 0.036 Uiso 1 1 calc R . .
C61 C 0.44889(15) 0.2307(2) 0.32334(12) 0.0242(7) Uani 1 1 d . . .
C62 C 0.42553(16) 0.3426(2) 0.30793(13) 0.0324(7) Uani 1 1 d . . .
H62 H 0.4483 0.3870 0.2827 0.039 Uiso 1 1 calc R . .
C63 C 0.36957(16) 0.3895(3) 0.32908(14) 0.0389(8) Uani 1 1 d . . .
H63 H 0.3539 0.4653 0.3178 0.047 Uiso 1 1 calc R . .
C64 C 0.33673(18) 0.3269(3) 0.36628(14) 0.0423(9) Uani 1 1 d . . .
H64 H 0.2988 0.3598 0.3811 0.051 Uiso 1 1 calc R . .
C65 C 0.35849(16) 0.2167(3) 0.38221(13) 0.0364(8) Uani 1 1 d . . .
H65 H 0.3356 0.1736 0.4079 0.044 Uiso 1 1 calc R . .
C66 C 0.41372(15) 0.1689(2) 0.36069(13) 0.0307(7) Uani 1 1 d . . .
H66 H 0.4281 0.0925 0.3715 0.037 Uiso 1 1 calc R . .
C71 C 0.42036(15) 0.1717(2) 0.06236(12) 0.0206(6) Uani 1 1 d . . .
C72 C 0.48295(15) 0.1461(2) 0.04295(12) 0.0285(7) Uani 1 1 d . . .
H72 H 0.5063 0.0742 0.0534 0.034 Uiso 1 1 calc R . .
C73 C 0.51154(16) 0.2231(3) 0.00905(13) 0.0347(8) Uani 1 1 d . . .
H73 H 0.5538 0.2033 -0.0039 0.042 Uiso 1 1 calc R . .
C74 C 0.47915(17) 0.3289(3) -0.00622(14) 0.0364(8) Uani 1 1 d . . .
H74 H 0.4999 0.3828 -0.0283 0.044 Uiso 1 1 calc R . .
C75 C 0.41674(17) 0.3547(2) 0.01102(13) 0.0330(8) Uani 1 1 d . . .
H75 H 0.3933 0.4264 -0.0004 0.040 Uiso 1 1 calc R . .
C76 C 0.38727(15) 0.2776(2) 0.04489(12) 0.0250(7) Uani 1 1 d . . .
H76 H 0.3439 0.2972 0.0564 0.030 Uiso 1 1 calc R . .
C81 C 0.29833(14) 0.1306(2) 0.11291(12) 0.0215(6) Uani 1 1 d . . .
C82 C 0.30072(15) 0.2121(2) 0.15990(12) 0.0254(7) Uani 1 1 d . . .
H82 H 0.3479 0.2367 0.1882 0.031 Uiso 1 1 calc R . .
C83 C 0.23590(17) 0.2579(2) 0.16623(14) 0.0322(7) Uani 1 1 d . . .
H83 H 0.2388 0.3147 0.1982 0.039 Uiso 1 1 calc R . .
C84 C 0.16677(17) 0.2219(3) 0.12653(14) 0.0360(8) Uani 1 1 d . . .
H84 H 0.1220 0.2523 0.1316 0.043 Uiso 1 1 calc R . .
C85 C 0.16350(17) 0.1416(3) 0.07960(15) 0.0376(8) Uani 1 1 d . . .
H85 H 0.1161 0.1167 0.0519 0.045 Uiso 1 1 calc R . .
C86 C 0.22862(16) 0.0962(2) 0.07220(13) 0.0308(7) Uani 1 1 d . . .
H86 H 0.2255 0.0414 0.0392 0.037 Uiso 1 1 calc R . .
C91 C 0.35042(14) -0.0417(2) 0.04832(12) 0.0207(6) Uani 1 1 d . . .
C92 C 0.33276(15) -0.0230(2) -0.01878(12) 0.0294(7) Uani 1 1 d . . .
H92 H 0.3446 0.0475 -0.0343 0.035 Uiso 1 1 calc R . .
C93 C 0.29822(16) -0.1068(2) -0.06253(13) 0.0360(8) Uani 1 1 d . . .
H93 H 0.2876 -0.0941 -0.1080 0.043 Uiso 1 1 calc R . .
C94 C 0.27892(17) -0.2092(2) -0.04076(14) 0.0385(8) Uani 1 1 d . . .
H94 H 0.2530 -0.2651 -0.0712 0.046 Uiso 1 1 calc R . .
C95 C 0.29754(16) -0.2295(2) 0.02552(14) 0.0339(8) Uani 1 1 d . . .
H95 H 0.2858 -0.3001 0.0410 0.041 Uiso 1 1 calc R . .
C96 C 0.33356(15) -0.1457(2) 0.06911(12) 0.0247(7) Uani 1 1 d . . .
H96 H 0.3470 -0.1603 0.1146 0.030 Uiso 1 1 calc R . .
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 C2 1.912(3) . ?
Ru1 C1 1.918(3) . ?
Ru1 P2 2.3386(8) . ?
Ru1 P3 2.3467(8) . ?
Ru1 P1 2.3515(7) . ?
P1 C21 1.819(3) . ?
P1 C11 1.840(3) . ?
P1 C31 1.853(3) . ?
P2 C61 1.830(3) . ?
P2 C51 1.836(3) . ?
P2 C41 1.852(3) . ?
P3 C71 1.833(3) . ?
P3 C91 1.838(3) . ?
P3 C81 1.847(3) . ?
O1 C1 1.154(3) . ?
O2 C2 1.149(3) . ?
C11 C16 1.385(3) . ?
C11 C12 1.395(3) . ?
C12 C13 1.375(3) . ?
C13 C14 1.377(3) . ?
C14 C15 1.3730 . ?
C15 C16 1.388(3) . ?
C21 C26 1.393(3) . ?
C21 C22 1.397(3) . ?
C22 C23 1.385(4) . ?
C23 C24 1.380(4) . ?
C24 C25 1.373(4) . ?
C25 C26 1.384(4) . ?
C31 C36 1.375(3) . ?
C31 C32 1.397(3) . ?
C32 C33 1.379(3) . ?
C33 C34 1.382(4) . ?
C34 C35 1.369(4) . ?
C35 C36 1.394(3) . ?
C41 C42 1.386(3) . ?
C41 C46 1.388(4) . ?
C42 C43 1.392(3) . ?
C43 C44 1.373(4) . ?
C44 C45 1.379(4) . ?
C45 C46 1.401(4) . ?
C51 C56 1.386(3) . ?
C51 C52 1.402(3) . ?
C52 C53 1.377(4) . ?
C53 C54 1.385(4) . ?
C54 C55 1.371(4) . ?
C55 C56 1.391(3) . ?
C61 C66 1.398(3) . ?
C61 C62 1.400(3) . ?
C62 C63 1.385(4) . ?
C63 C64 1.373(4) . ?
C64 C65 1.375(4) . ?
C65 C66 1.382(4) . ?
C71 C76 1.396(3) . ?
C71 C72 1.398(3) . ?
C72 C73 1.377(4) . ?
C73 C74 1.384(4) . ?
C74 C75 1.370(4) . ?
C75 C76 1.388(3) . ?
C81 C82 1.387(3) . ?
C81 C86 1.389(3) . ?
C82 C83 1.377(3) . ?
C83 C84 1.379(4) . ?
C84 C85 1.374(4) . ?
C85 C86 1.389(4) . ?
C91 C96 1.379(3) . ?
C91 C92 1.399(3) . ?
C92 C93 1.380(3) . ?
C93 C94 1.387(4) . ?
C94 C95 1.384(3) . ?
C95 C96 1.386(3) . ?
