#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061465.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_4061465
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050182b
_journal_year                    2005
_chemical_formula_sum            'C37 H54 Cl F6 N2 O P3 Ru'
_chemical_formula_weight         886.25
_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                93.125(2)
_cell_angle_beta                 105.887(2)
_cell_angle_gamma                100.942(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6084(3)
_cell_length_b                   13.1357(4)
_cell_length_c                   15.0116(5)
_cell_measurement_temperature    120(2)
_cell_volume                     1962.8(1)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.500
_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               4061465
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
Ru2 Ru -0.21271(2) 0.612806(18) 0.839298(16) 0.01796(8) Uani 1 1 d . . .
P2 P -0.32198(7) 0.45850(6) 0.73766(5) 0.01962(17) Uani 1 1 d . . .
P1 P -0.25231(7) 0.69936(6) 0.69719(5) 0.02011(17) Uani 1 1 d . . .
Cl Cl -0.43109(7) 0.62178(6) 0.85311(5) 0.02814(18) Uani 1 1 d . . .
O O -0.1544(2) 0.49723(18) 1.00948(16) 0.0355(6) Uani 1 1 d . . .
C C -0.1801(3) 0.5382(2) 0.9440(2) 0.0237(7) Uani 1 1 d . . .
C1 C -0.3092(3) 0.5930(2) 0.6014(2) 0.0237(7) Uani 1 1 d . . .
H1A H -0.3596 0.6183 0.5443 0.028 Uiso 1 1 calc R . .
H1B H -0.2300 0.5722 0.5891 0.028 Uiso 1 1 calc R . .
C2 C -0.3981(3) 0.4983(2) 0.6231(2) 0.0235(7) Uani 1 1 d . . .
H2A H -0.4143 0.4396 0.5743 0.028 Uiso 1 1 calc R . .
H2B H -0.4858 0.5148 0.6219 0.028 Uiso 1 1 calc R . .
N11 N -0.1229(2) 0.75193(18) 0.93381(16) 0.0185(5) Uani 1 1 d . . .
C11 C -0.1884(3) 0.8070(2) 0.9761(2) 0.0230(7) Uani 1 1 d . . .
H11 H -0.2837 0.7891 0.9583 0.028 Uiso 1 1 calc R . .
C12 C -0.1230(3) 0.8885(2) 1.0441(2) 0.0265(7) Uani 1 1 d . . .
H12 H -0.1723 0.9265 1.0725 0.032 Uiso 1 1 calc R . .
C13 C 0.0157(3) 0.9148(2) 1.0709(2) 0.0288(7) Uani 1 1 d . . .
H13 H 0.0631 0.9708 1.1180 0.035 Uiso 1 1 calc R . .
C14 C 0.0843(3) 0.8577(2) 1.0277(2) 0.0262(7) Uani 1 1 d . . .
H14 H 0.1795 0.8739 1.0452 0.031 Uiso 1 1 calc R . .
C15 C 0.0125(3) 0.7771(2) 0.9588(2) 0.0208(6) Uani 1 1 d . . .
N21 N -0.0096(2) 0.63644(18) 0.84180(16) 0.0189(5) Uani 1 1 d . . .
C21 C 0.0451(3) 0.5854(2) 0.7869(2) 0.0218(6) Uani 1 1 d . . .
H21 H -0.0129 0.5321 0.7405 0.026 Uiso 1 1 calc R . .
C22 C 0.1795(3) 0.6056(2) 0.7937(2) 0.0257(7) Uani 1 1 d . . .
H22 H 0.2125 0.5669 0.7532 0.031 Uiso 1 1 calc R . .
C23 C 0.2655(3) 0.6829(2) 0.8600(2) 0.0273(7) Uani 1 1 d . . .
H23 H 0.3592 0.6979 0.8671 0.033 Uiso 1 1 calc R . .
C24 C 0.2116(3) 0.7381(2) 0.9159(2) 0.0263(7) Uani 1 1 d . . .
H24 H 0.2689 0.7923 0.9617 0.032 Uiso 1 1 calc R . .
C25 C 0.0762(3) 0.7155(2) 0.90607(19) 0.0202(6) Uani 1 1 d . . .
C31 C -0.1041(3) 0.7755(2) 0.6703(2) 0.0220(6) Uani 1 1 d . . .
H31 H -0.0332 0.7336 0.6863 0.026 Uiso 1 1 calc R . .
C32 C -0.0448(3) 0.8812(2) 0.7306(2) 0.0270(7) Uani 1 1 d . . .
H32A H -0.1097 0.9273 0.7151 0.032 Uiso 1 1 calc R . .
H32B H -0.0293 0.8705 0.7972 0.032 Uiso 1 1 calc R . .
C33 C 0.0874(3) 0.9340(3) 0.7148(2) 0.0361(8) Uani 1 1 d . . .
H33A H 0.1224 1.0023 0.7535 0.043 Uiso 1 1 calc R . .
H33B H 0.1544 0.8901 0.7337 0.043 Uiso 1 1 calc R . .
C34 C 0.0656(4) 0.9497(3) 0.6123(2) 0.0375(8) Uani 1 1 d . . .
H34A H 0.0040 0.9980 0.5948 0.045 Uiso 1 1 calc R . .
H34B H 0.1523 0.9815 0.6022 0.045 Uiso 1 1 calc R . .
C35 C 0.0065(3) 0.8459(3) 0.5513(2) 0.0339(8) Uani 1 1 d . . .
H35A H 0.0717 0.7999 0.5655 0.041 Uiso 1 1 calc R . .
H35B H -0.0096 0.8579 0.4850 0.041 Uiso 1 1 calc R . .
C36 C -0.1250(3) 0.7917(2) 0.5670(2) 0.0268(7) Uani 1 1 d . . .
H36A H -0.1587 0.7233 0.5283 0.032 Uiso 1 1 calc R . .
H36B H -0.1930 0.8346 0.5476 0.032 Uiso 1 1 calc R . .
C41 C -0.3744(3) 0.7850(2) 0.6719(2) 0.0275(7) Uani 1 1 d . . .
H41 H -0.3527 0.8275 0.6227 0.033 Uiso 1 1 calc R . .
C42 C -0.3583(3) 0.8633(3) 0.7566(2) 0.0308(8) Uani 1 1 d . . .
H42A H -0.3868 0.8257 0.8056 0.037 Uiso 1 1 calc R . .
H42B H -0.2629 0.8989 0.7828 0.037 Uiso 1 1 calc R . .
C43 C -0.4436(4) 0.9436(3) 0.7269(3) 0.0480(10) Uani 1 1 d . . .
H43A H -0.4328 0.9937 0.7816 0.058 Uiso 1 1 calc R . .
H43B H -0.4121 0.9830 0.6800 0.058 Uiso 1 1 calc R . .
C44 C -0.5875(4) 0.8930(4) 0.6869(3) 0.0608(13) Uani 1 1 d . . .
H44A H -0.6393 0.9465 0.6646 0.073 Uiso 1 1 calc R . .
H44B H -0.6218 0.8604 0.7359 0.073 Uiso 1 1 calc R . .
C45 C -0.6084(4) 0.8095(4) 0.6056(3) 0.0565(12) Uani 1 1 d . . .
H45A H -0.7040 0.7732 0.5842 0.068 Uiso 1 1 calc R . .
H45B H -0.5863 0.8437 0.5530 0.068 Uiso 1 1 calc R . .
C46 C -0.5216(3) 0.7294(3) 0.6330(3) 0.0405(9) Uani 1 1 d . . .
H46A H -0.5330 0.6800 0.5778 0.049 Uiso 1 1 calc R . .
H46B H -0.5501 0.6892 0.6806 0.049 Uiso 1 1 calc R . .
C51 C -0.2153(3) 0.3702(2) 0.7146(2) 0.0229(7) Uani 1 1 d . . .
H51 H -0.1578 0.4094 0.6796 0.028 Uiso 1 1 calc R . .
C52 C -0.1175(3) 0.3490(2) 0.8047(2) 0.0238(7) Uani 1 1 d . . .
H52A H -0.0719 0.4159 0.8441 0.029 Uiso 1 1 calc R . .
H52B H -0.1680 0.3046 0.8401 0.029 Uiso 1 1 calc R . .
C53 C -0.0130(3) 0.2946(2) 0.7824(2) 0.0284(7) Uani 1 1 d . . .
H53A H 0.0467 0.2792 0.8411 0.034 Uiso 1 1 calc R . .
H53B H 0.0427 0.3417 0.7520 0.034 Uiso 1 1 calc R . .
C54 C -0.0798(3) 0.1931(3) 0.7182(2) 0.0325(8) Uani 1 1 d . . .
H54A H -0.0102 0.1621 0.7013 0.039 Uiso 1 1 calc R . .
H54B H -0.1265 0.1429 0.7516 0.039 Uiso 1 1 calc R . .
C55 C -0.1800(3) 0.2124(3) 0.6299(2) 0.0309(8) Uani 1 1 d . . .
H55A H -0.2254 0.1450 0.5913 0.037 Uiso 1 1 calc R . .
H55B H -0.1320 0.2568 0.5933 0.037 Uiso 1 1 calc R . .
C56 C -0.2850(3) 0.2659(2) 0.6537(2) 0.0265(7) Uani 1 1 d . . .
H56A H -0.3365 0.2199 0.6875 0.032 Uiso 1 1 calc R . .
H56B H -0.3484 0.2786 0.5956 0.032 Uiso 1 1 calc R . .
C61 C -0.4711(3) 0.3811(2) 0.7630(2) 0.0237(7) Uani 1 1 d . . .
H61 H -0.5204 0.4343 0.7782 0.028 Uiso 1 1 calc R . .
C62 C -0.4411(3) 0.3243(3) 0.8498(2) 0.0312(8) Uani 1 1 d . . .
H62A H -0.3750 0.3723 0.9020 0.037 Uiso 1 1 calc R . .
H62B H -0.4014 0.2645 0.8377 0.037 Uiso 1 1 calc R . .
C64 C -0.6747(3) 0.2138(3) 0.7961(2) 0.0352(8) Uani 1 1 d . . .
H64A H -0.6426 0.1497 0.7846 0.042 Uiso 1 1 calc R . .
H64B H -0.7590 0.1931 0.8131 0.042 Uiso 1 1 calc R . .
C65 C -0.7028(3) 0.2667(3) 0.7076(2) 0.0350(8) Uani 1 1 d . . .
H65A H -0.7453 0.3259 0.7166 0.042 Uiso 1 1 calc R . .
H65B H -0.7664 0.2165 0.6560 0.042 Uiso 1 1 calc R . .
C66 C -0.5746(3) 0.3068(3) 0.6814(2) 0.0331(8) Uani 1 1 d . . .
H66A H -0.5954 0.3442 0.6255 0.040 Uiso 1 1 calc R . .
H66B H -0.5365 0.2471 0.6662 0.040 Uiso 1 1 calc R . .
C63 C -0.5698(3) 0.2849(3) 0.8771(2) 0.0378(9) Uani 1 1 d . . .
P4 P 0.5000 1.0000 0.0000 0.0248(3) Uani 1 2 d S . .
F43 F 0.57427(19) 1.07019(15) -0.06292(13) 0.0379(5) Uani 1 1 d . . .
F42 F 0.52474(19) 0.89747(14) -0.04826(13) 0.0381(5) Uani 1 1 d . . .
F41 F 0.35999(18) 0.98716(16) -0.07865(13) 0.0398(5) Uani 1 1 d . . .
P3 P 0.0000 0.5000 0.5000 0.0327(3) Uani 1 2 d S . .
F32 F -0.0075(2) 0.40823(17) 0.42410(15) 0.0512(6) Uani 1 1 d . . .
F33 F -0.0684(3) 0.56290(18) 0.41979(16) 0.0645(7) Uani 1 1 d . . .
F31 F 0.1444(2) 0.55530(18) 0.49337(17) 0.0597(7) 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
Ru2 C 1.884(3) . ?
Ru2 N21 2.107(2) . ?
Ru2 N11 2.139(2) . ?
Ru2 P2 2.3628(7) . ?
Ru2 Cl 2.4057(7) . ?
Ru2 P1 2.4443(8) . ?
P2 C2 1.839(3) . ?
P2 C51 1.848(3) . ?
P2 C61 1.855(3) . ?
P1 C1 1.836(3) . ?
P1 C41 1.849(3) . ?
P1 C31 1.851(3) . ?
O C 1.139(4) . ?
C1 C2 1.519(4) . ?
N11 C11 1.339(4) . ?
N11 C15 1.351(4) . ?
C11 C12 1.372(4) . ?
C12 C13 1.384(4) . ?
C13 C14 1.387(4) . ?
C14 C15 1.383(4) . ?
C15 C25 1.472(4) . ?
N21 C21 1.347(4) . ?
N21 C25 1.374(4) . ?
C21 C22 1.374(4) . ?
C22 C23 1.376(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.375(4) . ?
C31 C32 1.536(4) . ?
C31 C36 1.539(4) . ?
C32 C33 1.527(4) . ?
C33 C34 1.523(5) . ?
C34 C35 1.522(5) . ?
C35 C36 1.526(4) . ?
C41 C46 1.528(5) . ?
C41 C42 1.541(4) . ?
C42 C43 1.524(5) . ?
C43 C44 1.484(6) . ?
C44 C45 1.534(5) . ?
C45 C46 1.526(5) . ?
C51 C52 1.538(4) . ?
C51 C56 1.539(4) . ?
C52 C53 1.526(4) . ?
C53 C54 1.528(4) . ?
C54 C55 1.523(4) . ?
C55 C56 1.532(4) . ?
C61 C62 1.524(4) . ?
C61 C66 1.545(4) . ?
C62 C63 1.537(4) . ?
C64 C65 1.517(5) . ?
C64 C63 1.526(5) . ?
C65 C66 1.524(4) . ?
P4 F42 1.5936(17) 2_675 ?
P4 F42 1.5936(17) . ?
P4 F41 1.5973(18) 2_675 ?
P4 F41 1.5973(18) . ?
P4 F43 1.6092(19) 2_675 ?
P4 F43 1.6092(19) . ?
P3 F33 1.586(2) . ?
P3 F33 1.586(2) 2_566 ?
P3 F32 1.5879(19) 2_566 ?
P3 F32 1.5879(19) . ?
P3 F31 1.598(2) . ?
P3 F31 1.598(2) 2_566 ?
