#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061775.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_4061775
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050643t
_journal_year                    2005
_chemical_formula_sum            'C28 H43 F6 O2 P Ru3'
_chemical_formula_weight         859.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.487(5)
_cell_angle_beta                 95.241(5)
_cell_angle_gamma                106.719(5)
_cell_formula_units_Z            2
_cell_length_a                   10.884(5)
_cell_length_b                   11.085(5)
_cell_length_c                   13.831(5)
_cell_measurement_temperature    153(2)
_cell_volume                     1523.2(11)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.875
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4061775
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3871(10) 0.0166(12) 0.1537(11) 0.055(3) Uani 1 1 d . . .
H1A H 0.4525 0.0076 0.1141 0.066 Uiso 1 1 calc R . .
C2 C 0.2543(12) -0.0181(10) 0.1067(8) 0.048(3) Uani 1 1 d . . .
H2A H 0.2294 -0.0523 0.0351 0.057 Uiso 1 1 calc R . .
C3 C 0.1638(10) -0.0013(9) 0.1665(9) 0.045(3) Uani 1 1 d . . .
H3A H 0.0757 -0.0238 0.1352 0.054 Uiso 1 1 calc R . .
C4 C 0.1955(10) 0.0470(10) 0.2703(9) 0.040(3) Uani 1 1 d . . .
H4A H 0.1306 0.0607 0.3093 0.048 Uiso 1 1 calc R . .
C5 C 0.3272(12) 0.0768(10) 0.3199(8) 0.053(3) Uani 1 1 d . . .
H5A H 0.3503 0.1042 0.3917 0.063 Uiso 1 1 calc R . .
C6 C 0.4180(10) 0.0639(9) 0.2588(10) 0.046(3) Uani 1 1 d . . .
H6A H 0.5065 0.0886 0.2900 0.055 Uiso 1 1 calc R . .
C7 C 0.2428(10) -0.3702(13) 0.4553(7) 0.045(3) Uani 1 1 d . . .
C8 C 0.1312(10) -0.4694(11) 0.3944(8) 0.042(3) Uani 1 1 d . . .
H8 H 0.1337 -0.5565 0.3691 0.050 Uiso 1 1 calc R . .
C9 C 0.0166(10) -0.4419(10) 0.3706(7) 0.040(3) Uani 1 1 d . . .
H9 H -0.0586 -0.5112 0.3315 0.048 Uiso 1 1 calc R . .
C10 C 0.0107(9) -0.3115(10) 0.4042(6) 0.033(2) Uani 1 1 d . . .
C11 C 0.1272(9) -0.2164(12) 0.4644(7) 0.042(3) Uani 1 1 d . . .
H11 H 0.1267 -0.1285 0.4889 0.050 Uiso 1 1 calc R . .
C12 C 0.2386(9) -0.2404(12) 0.4899(7) 0.044(3) Uani 1 1 d . . .
H12 H 0.3130 -0.1711 0.5303 0.053 Uiso 1 1 calc R . .
C13 C 0.3701(10) -0.4003(13) 0.4837(8) 0.059(3) Uani 1 1 d . . .
H13A H 0.4440 -0.3371 0.4686 0.088 Uiso 1 1 calc R . .
H13B H 0.3622 -0.4897 0.4441 0.088 Uiso 1 1 calc R . .
H13C H 0.3843 -0.3931 0.5562 0.088 Uiso 1 1 calc R . .
C14 C -0.1126(8) -0.2806(11) 0.3817(7) 0.038(3) Uani 1 1 d . . .
H14 H -0.1712 -0.3552 0.3241 0.046 Uiso 1 1 calc R . .
C15 C -0.1815(11) -0.2757(16) 0.4749(9) 0.077(5) Uani 1 1 d . . .
H15A H -0.1205 -0.2142 0.5355 0.115 Uiso 1 1 calc R . .
H15B H -0.2107 -0.3637 0.4842 0.115 Uiso 1 1 calc R . .
H15C H -0.2569 -0.2462 0.4640 0.115 Uiso 1 1 calc R . .
C16 C -0.0945(10) -0.1571(13) 0.3513(10) 0.064(4) Uani 1 1 d . . .
H16A H -0.0318 -0.0829 0.4040 0.097 Uiso 1 1 calc R . .
H16B H -0.1782 -0.1410 0.3429 0.097 Uiso 1 1 calc R . .
H16C H -0.0617 -0.1666 0.2871 0.097 Uiso 1 1 calc R . .
C17 C 0.4756(8) -0.3747(10) 0.1022(8) 0.038(3) Uani 1 1 d . . .
C18 C 0.4356(8) -0.4705(10) 0.1561(7) 0.034(2) Uani 1 1 d . . .
C19 C 0.3092(9) -0.5682(10) 0.1196(7) 0.034(2) Uani 1 1 d . . .
C20 C 0.2223(8) -0.5670(9) 0.0356(7) 0.032(2) Uani 1 1 d . . .
C21 C 0.2680(8) -0.4713(10) -0.0119(6) 0.030(2) Uani 1 1 d . . .
C22 C 0.3910(9) -0.3691(10) 0.0215(8) 0.037(3) Uani 1 1 d . . .
C23 C 0.6089(9) -0.2656(11) 0.1436(9) 0.063(4) Uani 1 1 d . . .
H23A H 0.6236 -0.2072 0.1000 0.095 Uiso 1 1 calc R . .
H23B H 0.6782 -0.3058 0.1442 0.095 Uiso 1 1 calc R . .
H23C H 0.6096 -0.2147 0.2127 0.095 Uiso 1 1 calc R . .
C24 C 0.5226(11) -0.4665(14) 0.2477(8) 0.066(4) Uani 1 1 d . . .
H24A H 0.4731 -0.5249 0.2834 0.098 Uiso 1 1 calc R . .
H24B H 0.5564 -0.3763 0.2930 0.098 Uiso 1 1 calc R . .
H24C H 0.5955 -0.4957 0.2268 0.098 Uiso 1 1 calc R . .
C25 C 0.2631(12) -0.6768(12) 0.1718(10) 0.066(4) Uani 1 1 d . . .
H25A H 0.1732 -0.6867 0.1820 0.099 Uiso 1 1 calc R . .
H25B H 0.3198 -0.6526 0.2376 0.099 Uiso 1 1 calc R . .
H25C H 0.2670 -0.7602 0.1290 0.099 Uiso 1 1 calc R . .
C26 C 0.0937(9) -0.6737(11) -0.0031(8) 0.061(4) Uani 1 1 d . . .
H26A H 0.0285 -0.6368 -0.0257 0.091 Uiso 1 1 calc R . .
H26B H 0.0665 -0.7120 0.0512 0.091 Uiso 1 1 calc R . .
H26C H 0.1019 -0.7422 -0.0603 0.091 Uiso 1 1 calc R . .
C27 C 0.1765(11) -0.4635(14) -0.1018(7) 0.064(4) Uani 1 1 d . . .
H27A H 0.0882 -0.4784 -0.0864 0.096 Uiso 1 1 calc R . .
H27B H 0.1749 -0.5309 -0.1637 0.096 Uiso 1 1 calc R . .
H27C H 0.2087 -0.3763 -0.1120 0.096 Uiso 1 1 calc R . .
C28 C 0.4368(12) -0.2630(11) -0.0297(9) 0.064(4) Uani 1 1 d . . .
H28A H 0.5085 -0.1897 0.0163 0.096 Uiso 1 1 calc R . .
H28B H 0.3646 -0.2315 -0.0467 0.096 Uiso 1 1 calc R . .
H28C H 0.4670 -0.2989 -0.0918 0.096 Uiso 1 1 calc R . .
O1 O 0.3473(5) -0.2310(6) 0.2816(4) 0.0253(14) Uani 1 1 d . . .
P1 P -0.1791(2) 0.1269(3) 0.22235(18) 0.0325(6) Uani 1 1 d . . .
F1 F -0.1376(5) 0.0010(6) 0.1728(5) 0.0595(17) Uani 1 1 d . . .
F2 F -0.3053(5) 0.0704(7) 0.1370(4) 0.0582(18) Uani 1 1 d . . .
F3 F -0.2590(5) 0.0497(5) 0.2906(4) 0.0455(15) Uani 1 1 d . . .
F4 F -0.2216(6) 0.2506(6) 0.2719(5) 0.0608(17) Uani 1 1 d . . .
F5 F -0.0530(5) 0.1807(7) 0.3078(4) 0.067(2) Uani 1 1 d . . .
F6 F -0.1010(6) 0.2053(7) 0.1523(5) 0.072(2) Uani 1 1 d . . .
Ru1 Ru 0.26028(7) -0.12562(7) 0.21965(5) 0.0252(2) Uani 1 1 d . . .
Ru2 Ru 0.18024(7) -0.30921(8) 0.32384(5) 0.0271(2) Uani 1 1 d . . .
Ru3 Ru 0.28719(6) -0.37111(7) 0.15079(5) 0.0227(2) Uani 1 1 d . . .
O1W O 0.5599(8) -0.0919(8) 0.4348(7) 0.084(3) Uani 1 1 d . . .
H1W H 0.4980 -0.1442 0.3820 0.126 Uiso 1 1 d R . .
H2W H 0.5099 -0.0463 0.4546 0.126 Uiso 1 1 d R . .
H1 H 0.1601 -0.2212 0.2691 0.050 Uiso 1 1 d . . .
H2 H 0.2251 -0.2262 0.1143 0.050 Uiso 1 1 d . . .
H3 H 0.1868 -0.4345 0.2328 0.050 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
C1 C6 1.389(15) . ?
C1 C2 1.429(15) . ?
C1 Ru1 2.218(10) . ?
C1 H1A 0.9500 . ?
C2 C3 1.366(14) . ?
C2 Ru1 2.196(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.373(14) . ?
C3 Ru1 2.177(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.438(15) . ?
C4 Ru1 2.201(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.373(15) . ?
C5 Ru1 2.192(10) . ?
C5 H5A 0.9500 . ?
C6 Ru1 2.200(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.406(14) . ?
C7 C12 1.415(15) . ?
C7 C13 1.554(14) . ?
C7 Ru2 2.210(10) . ?
C8 C9 1.397(14) . ?
C8 Ru2 2.193(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(14) . ?
C9 Ru2 2.221(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.419(13) . ?
C10 C14 1.503(13) . ?
C10 Ru2 2.236(9) . ?
C11 C12 1.348(14) . ?
C11 Ru2 2.172(10) . ?
C11 H11 0.9500 . ?
C12 Ru2 2.199(9) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.495(14) . ?
C14 C15 1.546(13) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.407(13) . ?
C17 C18 1.437(14) . ?
C17 C23 1.545(12) . ?
C17 Ru3 2.224(8) . ?
C18 C19 1.436(12) . ?
C18 C24 1.495(13) . ?
C18 Ru3 2.207(9) . ?
C19 C20 1.434(13) . ?
C19 C25 1.541(13) . ?
C19 Ru3 2.206(10) . ?
C20 C21 1.382(13) . ?
C20 C26 1.496(12) . ?
C20 Ru3 2.221(9) . ?
C21 C22 1.429(12) . ?
C21 C27 1.557(13) . ?
C21 Ru3 2.207(9) . ?
C22 C28 1.508(13) . ?
C22 Ru3 2.203(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O1 Ru3 1.977(6) . ?
O1 Ru2 1.985(5) . ?
O1 Ru1 1.996(6) . ?
P1 F3 1.583(5) . ?
P1 F2 1.584(6) . ?
P1 F5 1.586(6) . ?
P1 F4 1.587(7) . ?
P1 F6 1.601(6) . ?
P1 F1 1.601(7) . ?
Ru1 Ru3 2.7588(16) . ?
Ru1 Ru2 2.7665(13) . ?
Ru1 H1 1.6166 . ?
Ru1 H2 1.5332 . ?
Ru2 Ru3 2.7751(13) . ?
Ru2 H1 1.4266 . ?
Ru2 H3 1.6486 . ?
Ru3 H2 2.0641 . ?
Ru3 H3 1.7770 . ?
O1W H1W 0.8923 . ?
O1W H2W 0.8623 . ?
