#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100118.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_4100118
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0506410
_journal_year                    2005
_chemical_formula_sum            'C42 H46 F3 N O4 P2 Ru S'
_chemical_formula_weight         880.87
_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                96.64(3)
_cell_angle_beta                 102.89(3)
_cell_angle_gamma                97.58(3)
_cell_formula_units_Z            2
_cell_length_a                   10.976(2)
_cell_length_b                   11.496(2)
_cell_length_c                   16.223(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1955.7(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.496
_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               4100118
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
Ru1 Ru 0.646628(16) 0.002154(15) 0.233235(11) 0.01685(7) Uani 1 1 d . . .
P1 P 0.82465(6) -0.00522(5) 0.33573(4) 0.01970(13) Uani 1 1 d . . .
P2 P 0.56646(6) -0.19577(5) 0.22697(4) 0.01898(13) Uani 1 1 d . . .
O1 O 0.1096(2) 0.49822(19) 0.17975(15) 0.0490(6) Uani 1 1 d . . .
N1 N 0.27328(19) 0.33047(18) 0.16041(13) 0.0263(5) Uani 1 1 d . . .
C1 C 0.5295(2) 0.1411(2) 0.18235(15) 0.0245(5) Uani 1 1 d . . .
C2 C 0.4958(2) 0.0378(2) 0.12264(15) 0.0241(5) Uani 1 1 d . . .
H2A H 0.4094 0.0018 0.1031 0.029 Uiso 1 1 calc R . .
C3 C 0.5901(2) -0.0143(2) 0.09073(15) 0.0264(5) Uani 1 1 d . . .
H3A H 0.5660 -0.0870 0.0525 0.032 Uiso 1 1 calc R . .
C4 C 0.7169(3) 0.0388(2) 0.11426(16) 0.0309(6) Uani 1 1 d . . .
H4A H 0.7780 0.0071 0.0891 0.037 Uiso 1 1 calc R . .
C5 C 0.7517(2) 0.1414(2) 0.17663(17) 0.0304(6) Uani 1 1 d . . .
H5A H 0.8384 0.1762 0.1963 0.036 Uiso 1 1 calc R . .
C6 C 0.6603(2) 0.1930(2) 0.21027(16) 0.0264(5) Uani 1 1 d . . .
H6A H 0.6856 0.2626 0.2517 0.032 Uiso 1 1 calc R . .
C7 C 0.4295(3) 0.2007(2) 0.21176(17) 0.0317(6) Uani 1 1 d . . .
H7A H 0.4623 0.2401 0.2717 0.038 Uiso 1 1 calc R . .
H7B H 0.3542 0.1411 0.2089 0.038 Uiso 1 1 calc R . .
C8 C 0.3929(2) 0.2928(2) 0.15349(17) 0.0296(6) Uani 1 1 d . . .
H8A H 0.4608 0.3629 0.1687 0.036 Uiso 1 1 calc R . .
H8B H 0.3859 0.2585 0.0934 0.036 Uiso 1 1 calc R . .
C9 C 0.2327(3) 0.4021(2) 0.09407(18) 0.0327(6) Uani 1 1 d . . .
H9A H 0.2263 0.3569 0.0371 0.039 Uiso 1 1 calc R . .
H9B H 0.2957 0.4751 0.1020 0.039 Uiso 1 1 calc R . .
C10 C 0.1058(3) 0.4345(3) 0.0991(2) 0.0429(8) Uani 1 1 d . . .
H10A H 0.0783 0.4833 0.0541 0.051 Uiso 1 1 calc R . .
H10B H 0.0425 0.3612 0.0882 0.051 Uiso 1 1 calc R . .
C11 C 0.1519(3) 0.4306(3) 0.2457(2) 0.0497(8) Uani 1 1 d . . .
H11A H 0.0902 0.3569 0.2385 0.060 Uiso 1 1 calc R . .
H11B H 0.1565 0.4769 0.3020 0.060 Uiso 1 1 calc R . .
C12 C 0.2807(3) 0.3992(3) 0.24340(18) 0.0388(7) Uani 1 1 d . . .
H12A H 0.3435 0.4726 0.2527 0.047 Uiso 1 1 calc R . .
H12B H 0.3084 0.3521 0.2895 0.047 Uiso 1 1 calc R . .
C13 C 0.9384(2) -0.0999(2) 0.31655(15) 0.0226(5) Uani 1 1 d . . .
C14 C 0.9860(2) -0.1732(2) 0.37396(16) 0.0263(5) Uani 1 1 d . . .
H14A H 0.9560 -0.1783 0.4242 0.032 Uiso 1 1 calc R . .
C15 C 1.0776(2) -0.2391(2) 0.35770(18) 0.0331(6) Uani 1 1 d . . .
H15A H 1.1105 -0.2889 0.3971 0.040 Uiso 1 1 calc R . .
C16 C 1.1211(2) -0.2328(2) 0.28473(19) 0.0350(6) Uani 1 1 d . . .
H16A H 1.1828 -0.2790 0.2735 0.042 Uiso 1 1 calc R . .
C17 C 1.0751(3) -0.1593(3) 0.22784(19) 0.0364(6) Uani 1 1 d . . .
H17A H 1.1059 -0.1541 0.1779 0.044 Uiso 1 1 calc R . .
C18 C 0.9841(2) -0.0933(2) 0.24368(17) 0.0298(6) Uani 1 1 d . . .
H18A H 0.9525 -0.0429 0.2044 0.036 Uiso 1 1 calc R . .
C19 C 0.9293(2) 0.1385(2) 0.37619(15) 0.0238(5) Uani 1 1 d . . .
C20 C 1.0598(2) 0.1501(2) 0.38522(16) 0.0299(6) Uani 1 1 d . . .
H20A H 1.0961 0.0833 0.3686 0.036 Uiso 1 1 calc R . .
C21 C 1.1378(3) 0.2597(3) 0.41868(18) 0.0387(7) Uani 1 1 d . . .
H21A H 1.2267 0.2669 0.4248 0.046 Uiso 1 1 calc R . .
C22 C 1.0858(3) 0.3566(3) 0.4426(2) 0.0439(8) Uani 1 1 d . . .
H22A H 1.1387 0.4309 0.4651 0.053 Uiso 1 1 calc R . .
C23 C 0.9568(3) 0.3461(3) 0.43379(19) 0.0401(7) Uani 1 1 d . . .
H23A H 0.9214 0.4133 0.4509 0.048 Uiso 1 1 calc R . .
C24 C 0.8786(3) 0.2390(2) 0.40040(16) 0.0314(6) Uani 1 1 d . . .
H24A H 0.7898 0.2335 0.3938 0.038 Uiso 1 1 calc R . .
C25 C 0.7713(2) -0.0483(2) 0.42817(15) 0.0268(5) Uani 1 1 d . . .
H25A H 0.7456 -0.1354 0.4208 0.032 Uiso 1 1 calc R . .
H25B H 0.8399 -0.0234 0.4809 0.032 Uiso 1 1 calc R . .
C26 C 0.6578(2) 0.0148(2) 0.43371(15) 0.0276(5) Uani 1 1 d . . .
H26A H 0.6899 0.0977 0.4619 0.033 Uiso 1 1 calc R . .
H26B H 0.6094 -0.0249 0.4702 0.033 Uiso 1 1 calc R . .
C27 C 0.5671(2) 0.0161(2) 0.34594(14) 0.0219(5) Uani 1 1 d . . .
H27A H 0.5375 0.0947 0.3498 0.026 Uiso 1 1 calc R . .
C28 C 0.4484(2) -0.0776(2) 0.33030(16) 0.0276(5) Uani 1 1 d . . .
H28A H 0.3834 -0.0622 0.2815 0.033 Uiso 1 1 calc R . .
H28B H 0.4133 -0.0722 0.3815 0.033 Uiso 1 1 calc R . .
C29 C 0.4794(2) -0.2024(2) 0.31096(16) 0.0252(5) Uani 1 1 d . . .
H29A H 0.4007 -0.2613 0.2909 0.030 Uiso 1 1 calc R . .
H29B H 0.5321 -0.2249 0.3628 0.030 Uiso 1 1 calc R . .
C30 C 0.6679(2) -0.3086(2) 0.23774(15) 0.0231(5) Uani 1 1 d . . .
C31 C 0.6582(2) -0.3922(2) 0.29308(17) 0.0294(6) Uani 1 1 d . . .
H31A H 0.5973 -0.3909 0.3265 0.035 Uiso 1 1 calc R . .
C32 C 0.7374(3) -0.4772(2) 0.2993(2) 0.0384(7) Uani 1 1 d . . .
H32A H 0.7312 -0.5332 0.3375 0.046 Uiso 1 1 calc R . .
C33 C 0.8244(3) -0.4807(2) 0.2504(2) 0.0390(7) Uani 1 1 d . . .
H33A H 0.8781 -0.5393 0.2550 0.047 Uiso 1 1 calc R . .
C34 C 0.8344(2) -0.3998(2) 0.19473(18) 0.0328(6) Uani 1 1 d . . .
H34A H 0.8943 -0.4031 0.1607 0.039 Uiso 1 1 calc R . .
C35 C 0.7569(2) -0.3135(2) 0.18861(16) 0.0270(5) Uani 1 1 d . . .
H35A H 0.7645 -0.2574 0.1507 0.032 Uiso 1 1 calc R . .
C36 C 0.4466(2) -0.2596(2) 0.12724(15) 0.0216(5) Uani 1 1 d . . .
C37 C 0.3247(2) -0.2303(2) 0.11615(17) 0.0288(6) Uani 1 1 d . . .
H37A H 0.3041 -0.1825 0.1612 0.035 Uiso 1 1 calc R . .
C38 C 0.2339(2) -0.2701(2) 0.04037(18) 0.0327(6) Uani 1 1 d . . .
H38A H 0.1516 -0.2494 0.0338 0.039 Uiso 1 1 calc R . .
C39 C 0.2627(3) -0.3397(2) -0.02557(17) 0.0323(6) Uani 1 1 d . . .
H39A H 0.2003 -0.3673 -0.0775 0.039 Uiso 1 1 calc R . .
C40 C 0.3825(2) -0.3691(2) -0.01588(17) 0.0315(6) Uani 1 1 d . . .
H40A H 0.4026 -0.4165 -0.0614 0.038 Uiso 1 1 calc R . .
C41 C 0.4743(2) -0.3295(2) 0.06031(16) 0.0267(5) Uani 1 1 d . . .
H41A H 0.5564 -0.3505 0.0665 0.032 Uiso 1 1 calc R . .
S1 S 0.44069(15) -0.37672(16) 0.50925(10) 0.0467(4) Uani 0.50 1 d P . .
O2 O 0.3338(5) -0.3989(5) 0.4382(4) 0.0729(16) Uani 0.50 1 d P . .
O3 O 0.4130(6) -0.3647(5) 0.5911(3) 0.0717(15) Uani 0.50 1 d P . .
O4 O 0.5436(4) -0.2937(5) 0.5003(3) 0.0640(15) Uani 0.50 1 d P . .
C42 C 0.5000 -0.5000 0.5000 0.0679(18) Uani 1 2 d S . .
F1 F 0.5298(5) -0.5457(5) 0.4281(3) 0.0798(14) Uani 0.50 1 d P . .
F2 F 0.4225(4) -0.6072(4) 0.5140(3) 0.0717(13) Uani 0.50 1 d P . .
F3 F 0.6105(4) -0.5116(4) 0.5636(3) 0.0715(13) Uani 0.50 1 d P . .
S1' S 0.06099(10) 0.06172(9) 0.03454(7) 0.0282(2) Uani 0.63 1 d P . .
O2' O 0.08962(19) 0.13842(16) -0.02036(13) 0.0489(5) Uani 1.13 1 d P . .
O3' O 0.15989(18) 0.01492(19) 0.07282(13) 0.0538(5) Uani 1.13 1 d P . .
O4' O -0.00111(17) 0.11374(16) 0.09103(12) 0.0446(5) Uani 1.13 1 d P . .
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 C27 2.193(2) . ?
Ru1 C3 2.235(2) . ?
Ru1 C5 2.249(3) . ?
Ru1 C6 2.259(2) . ?
Ru1 C2 2.270(2) . ?
Ru1 P1 2.2842(10) . ?
Ru1 C1 2.294(2) . ?
Ru1 C4 2.294(3) . ?
Ru1 P2 2.3109(9) . ?
P1 C13 1.815(3) . ?
P1 C25 1.823(3) . ?
P1 C19 1.842(3) . ?
P2 C30 1.816(3) . ?
P2 C29 1.833(2) . ?
P2 C36 1.846(2) . ?
O1 C10 1.412(4) . ?
O1 C11 1.425(4) . ?
N1 C9 1.457(3) . ?
N1 C12 1.460(3) . ?
N1 C8 1.460(3) . ?
C1 C2 1.395(3) . ?
C1 C6 1.430(3) . ?
C1 C7 1.503(4) . ?
C2 C3 1.425(4) . ?
C3 C4 1.392(4) . ?
C4 C5 1.412(4) . ?
C5 C6 1.408(4) . ?
C7 C8 1.532(3) . ?
C9 C10 1.506(4) . ?
C11 C12 1.513(4) . ?
C13 C18 1.389(4) . ?
C13 C14 1.390(3) . ?
C14 C15 1.388(4) . ?
C15 C16 1.377(4) . ?
C16 C17 1.380(4) . ?
C17 C18 1.381(4) . ?
C19 C20 1.394(3) . ?
C19 C24 1.400(4) . ?
C20 C21 1.402(4) . ?
C21 C22 1.372(4) . ?
C22 C23 1.379(4) . ?
C23 C24 1.380(4) . ?
C25 C26 1.536(3) . ?
C26 C27 1.548(3) . ?
C27 C28 1.530(3) . ?
C28 C29 1.532(3) . ?
C30 C35 1.395(4) . ?
C30 C31 1.399(4) . ?
C31 C32 1.388(4) . ?
C32 C33 1.373(4) . ?
C33 C34 1.381(4) . ?
C34 C35 1.388(4) . ?
C36 C41 1.388(3) . ?
C36 C37 1.400(3) . ?
C37 C38 1.385(3) . ?
C38 C39 1.380(4) . ?
C39 C40 1.381(4) . ?
C40 C41 1.394(3) . ?
S1 O3 1.422(5) . ?
S1 O2 1.422(5) . ?
S1 O4 1.424(5) . ?
S1 F1 1.440(5) 2_646 ?
S1 F3 1.588(5) 2_646 ?
S1 C42 1.641(2) . ?
S1 F2 1.655(5) 2_646 ?
O2 F3 1.265(7) 2_646 ?
O3 F1 1.318(7) 2_646 ?
O4 F2 1.257(7) 2_646 ?
C42 F1 1.348(5) . ?
C42 F1 1.348(5) 2_646 ?
C42 F3 1.439(4) 2_646 ?
C42 F3 1.439(4) . ?
C42 F2 1.472(4) 2_646 ?
C42 F2 1.472(4) . ?
C42 S1 1.641(2) 2_646 ?
F1 O3 1.318(7) 2_646 ?
F1 S1 1.440(5) 2_646 ?
F1 F3 1.779(7) 2_646 ?
F2 O4 1.257(7) 2_646 ?
F2 S1 1.655(5) 2_646 ?
F3 O2 1.265(7) 2_646 ?
F3 S1 1.588(5) 2_646 ?
F3 F1 1.779(7) 2_646 ?
S1' O3' 1.336(2) . ?
S1' O2' 1.379(2) . ?
S1' O4' 1.386(2) . ?
S1' S1' 1.877(2) 2 ?
