#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061710.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_4061710
loop_
_publ_author_name
'Dyson, Paul J.'
'Geldbach, Tilmann J.'
'Chaplin, Adrian B.'
'Hänni, Kevin D.'
'Scopelliti, Rosario'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050568m
_journal_year                    2005
_chemical_formula_sum            'C55 H50 B Cl5 O2 P2 Ru'
_chemical_formula_weight         1094.02
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                99.160(10)
_cell_angle_beta                 99.000(7)
_cell_angle_gamma                117.294(9)
_cell_formula_units_Z            1
_cell_length_a                   9.9885(9)
_cell_length_b                   10.8157(13)
_cell_length_c                   13.5361(10)
_cell_measurement_temperature    140(2)
_cell_volume                     1238.3(2)
_exptl_crystal_density_diffrn    1.467
_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               4061710
loop_
_symmetry_equiv_pos_as_xyz
'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 0.17246(2) -0.20311(2) 0.250478(19) 0.01549(9) Uani 1 1 d . . .
P1 P 0.34631(11) -0.07465(10) 0.41217(7) 0.0136(2) Uani 1 1 d . . .
P2 P 0.60353(11) 0.21713(11) 0.88405(8) 0.0180(2) Uani 1 1 d . . .
Cl1 Cl 0.35891(10) -0.26705(11) 0.20092(8) 0.0218(2) Uani 1 1 d . . .
Cl2 Cl 0.06193(11) -0.42578(10) 0.30158(7) 0.0203(2) Uani 1 1 d . . .
O1 O 0.2770(3) -0.0175(3) 0.49970(19) 0.0153(6) Uani 1 1 d . . .
O2 O 0.5005(3) 0.1719(3) 0.7665(2) 0.0177(6) Uani 1 1 d . . .
C4 C 0.1848(4) -0.0973(4) 0.1189(3) 0.0223(10) Uani 1 1 d . . .
C5 C 0.1991(5) -0.0046(4) 0.2091(3) 0.0230(10) Uani 1 1 d . . .
H5 H 0.2847 0.0911 0.2309 0.028 Uiso 1 1 calc R . .
C6 C 0.0914(5) -0.0479(4) 0.2687(3) 0.0229(10) Uani 1 1 d . . .
H6 H 0.1090 0.0167 0.3319 0.027 Uiso 1 1 calc R . .
C1 C -0.0438(4) -0.1869(5) 0.2363(3) 0.0218(10) Uani 1 1 d . . .
C2 C -0.0609(5) -0.2802(5) 0.1425(3) 0.0252(11) Uani 1 1 d . . .
H2 H -0.1507 -0.3734 0.1179 0.030 Uiso 1 1 calc R . .
C3 C 0.0506(5) -0.2390(5) 0.0852(3) 0.0242(10) Uani 1 1 d . . .
H3 H 0.0372 -0.3049 0.0240 0.029 Uiso 1 1 calc R . .
C10 C 0.3048(5) -0.0537(5) 0.0581(4) 0.0347(12) Uani 1 1 d . . .
H10B H 0.2638 -0.0360 -0.0056 0.052 Uiso 1 1 calc R . .
H10C H 0.3293 -0.1310 0.0402 0.052 Uiso 1 1 calc R . .
H10A H 0.3998 0.0346 0.0999 0.052 Uiso 1 1 calc R . .
C7 C -0.1631(5) -0.2253(5) 0.3006(4) 0.0325(12) Uani 1 1 d . . .
H7 H -0.1090 -0.2149 0.3727 0.039 Uiso 1 1 calc R . .
C8 C -0.2244(5) -0.1167(5) 0.3058(4) 0.0387(13) Uani 1 1 d . . .
H8C H -0.2829 -0.1291 0.2363 0.058 Uiso 1 1 calc R . .
H8A H -0.1360 -0.0181 0.3318 0.058 Uiso 1 1 calc R . .
H8B H -0.2930 -0.1344 0.3525 0.058 Uiso 1 1 calc R . .
C9 C -0.2969(6) -0.3770(6) 0.2584(4) 0.0444(14) Uani 1 1 d . . .
H9B H -0.3578 -0.3867 0.1906 0.067 Uiso 1 1 calc R . .
H9C H -0.3637 -0.3993 0.3063 0.067 Uiso 1 1 calc R . .
H9A H -0.2563 -0.4441 0.2509 0.067 Uiso 1 1 calc R . .
C20 C 0.1992(4) -0.0842(4) 0.5702(3) 0.0136(9) Uani 1 1 d . . .
C21 C 0.1923(4) 0.0041(4) 0.6507(3) 0.0120(8) Uani 1 1 d . . .
C22 C 0.1038(4) -0.0580(4) 0.7212(3) 0.0154(9) Uani 1 1 d . . .
C23 C 0.0809(5) 0.0251(5) 0.8023(3) 0.0213(10) Uani 1 1 d . . .
H14 H 0.1288 0.1267 0.8129 0.026 Uiso 1 1 calc R . .
C24 C -0.0089(5) -0.0387(5) 0.8650(3) 0.0254(10) Uani 1 1 d . . .
H15 H -0.0253 0.0181 0.9176 0.031 Uiso 1 1 calc R . .
C25 C -0.0782(5) -0.1906(5) 0.8519(3) 0.0254(11) Uani 1 1 d . . .
H16 H -0.1398 -0.2341 0.8963 0.030 Uiso 1 1 calc R . .
C26 C -0.0570(4) -0.2727(5) 0.7770(3) 0.0221(10) Uani 1 1 d . . .
H17 H -0.1026 -0.3734 0.7704 0.027 Uiso 1 1 calc R . .
C27 C 0.0327(4) -0.2119(4) 0.7070(3) 0.0167(9) Uani 1 1 d . . .
C28 C 0.0495(4) -0.2947(4) 0.6255(3) 0.0189(10) Uani 1 1 d . . .
H19 H 0.0046 -0.3956 0.6177 0.023 Uiso 1 1 calc R . .
C29 C 0.1292(4) -0.2355(4) 0.5554(3) 0.0179(9) Uani 1 1 d . . .
H20 H 0.1368 -0.2944 0.4990 0.021 Uiso 1 1 calc R . .
C20' C 0.4304(5) 0.2474(4) 0.7282(3) 0.0157(9) Uani 1 1 d . . .
C21' C 0.2785(4) 0.1647(4) 0.6667(3) 0.0122(9) Uani 1 1 d . . .
C22' C 0.2078(4) 0.2373(4) 0.6181(3) 0.0168(9) Uani 1 1 d . . .
C23' C 0.0538(5) 0.1608(5) 0.5546(3) 0.0219(10) Uani 1 1 d . . .
H24 H -0.0064 0.0597 0.5452 0.026 Uiso 1 1 calc R . .
C24' C -0.0105(5) 0.2308(5) 0.5060(3) 0.0263(10) Uani 1 1 d . . .
H25 H -0.1148 0.1782 0.4638 0.032 Uiso 1 1 calc R . .
C25' C 0.0785(5) 0.3808(5) 0.5186(3) 0.0253(10) Uani 1 1 d . . .
H26 H 0.0347 0.4282 0.4832 0.030 Uiso 1 1 calc R . .
C26' C 0.2266(5) 0.4581(4) 0.5810(3) 0.0232(10) Uani 1 1 d . . .
H27 H 0.2841 0.5594 0.5904 0.028 Uiso 1 1 calc R . .
C27' C 0.2956(4) 0.3891(4) 0.6321(3) 0.0183(9) Uani 1 1 d . . .
C28' C 0.4512(5) 0.4670(4) 0.6965(3) 0.0213(9) Uani 1 1 d . . .
H29 H 0.5100 0.5684 0.7071 0.026 Uiso 1 1 calc R . .
C29' C 0.5176(4) 0.3976(4) 0.7435(3) 0.0196(9) Uani 1 1 d . . .
H30 H 0.6216 0.4506 0.7861 0.023 Uiso 1 1 calc R . .
C30 C 0.4942(4) 0.1040(4) 0.4100(3) 0.0149(9) Uani 1 1 d . . .
C31 C 0.5767(4) 0.1154(5) 0.3336(3) 0.0214(10) Uani 1 1 d . . .
H31 H 0.5548 0.0310 0.2845 0.026 Uiso 1 1 calc R . .
C32 C 0.6905(4) 0.2505(5) 0.3299(3) 0.0275(11) Uani 1 1 d . . .
H32 H 0.7437 0.2581 0.2768 0.033 Uiso 1 1 calc R . .
C33 C 0.7264(4) 0.3742(4) 0.4038(3) 0.0246(10) Uani 1 1 d . . .
H33 H 0.8053 0.4658 0.4019 0.029 Uiso 1 1 calc R . .
C34 C 0.6478(4) 0.3635(4) 0.4793(3) 0.0241(10) Uani 1 1 d . . .
H35 H 0.6734 0.4482 0.5297 0.029 Uiso 1 1 calc R . .
C35 C 0.5307(4) 0.2300(4) 0.4832(3) 0.0203(10) Uani 1 1 d . . .
H36 H 0.4759 0.2244 0.5352 0.024 Uiso 1 1 calc R . .
C40 C 0.4639(4) -0.1353(4) 0.4856(3) 0.0166(9) Uani 1 1 d . . .
C41 C 0.4588(5) -0.2650(4) 0.4513(3) 0.0222(10) Uani 1 1 d . . .
H41 H 0.3860 -0.3316 0.3884 0.027 Uiso 1 1 calc R . .
C42 C 0.5601(5) -0.2980(5) 0.5087(3) 0.0268(10) Uani 1 1 d . . .
H42 H 0.5559 -0.3876 0.4851 0.032 Uiso 1 1 calc R . .
C43 C 0.6666(5) -0.2018(5) 0.5997(3) 0.0237(10) Uani 1 1 d . . .
H43 H 0.7379 -0.2239 0.6372 0.028 Uiso 1 1 calc R . .
C44 C 0.6702(5) -0.0743(5) 0.6366(4) 0.0348(12) Uani 1 1 d . . .
H44 H 0.7410 -0.0100 0.7008 0.042 Uiso 1 1 calc R . .
C45 C 0.5702(5) -0.0393(5) 0.5801(3) 0.0308(11) Uani 1 1 d . . .
H45 H 0.5734 0.0494 0.6052 0.037 Uiso 1 1 calc R . .
C60 C 0.8037(4) 0.3121(4) 0.8785(3) 0.0190(9) Uani 1 1 d . . .
C61 C 0.8453(5) 0.3051(4) 0.7846(3) 0.0244(11) Uani 1 1 d . . .
H61 H 0.7663 0.2562 0.7210 0.029 Uiso 1 1 calc R . .
C62 C 1.0013(5) 0.3690(5) 0.7836(4) 0.0320(12) Uani 1 1 d . . .
H62 H 1.0285 0.3650 0.7194 0.038 Uiso 1 1 calc R . .
C63 C 1.1161(5) 0.4377(5) 0.8748(4) 0.0363(13) Uani 1 1 d . . .
H63 H 1.2226 0.4771 0.8739 0.044 Uiso 1 1 calc R . .
C64 C 1.0770(5) 0.4498(5) 0.9685(4) 0.0343(13) Uani 1 1 d . . .
H64 H 1.1572 0.5022 1.0313 0.041 Uiso 1 1 calc R . .
C65 C 0.9213(5) 0.3857(4) 0.9711(3) 0.0271(11) Uani 1 1 d . . .
H65 H 0.8952 0.3920 1.0356 0.032 Uiso 1 1 calc R . .
C50 C 0.5709(4) 0.0408(4) 0.8957(3) 0.0186(9) Uani 1 1 d . . .
C51 C 0.4506(5) -0.0864(4) 0.8275(3) 0.0249(10) Uani 1 1 d . . .
H51 H 0.3832 -0.0833 0.7712 0.030 Uiso 1 1 calc R . .
C52 C 0.4286(5) -0.2179(5) 0.8413(3) 0.0302(12) Uani 1 1 d . . .
H52 H 0.3450 -0.3047 0.7948 0.036 Uiso 1 1 calc R . .
C53 C 0.5265(5) -0.2245(5) 0.9217(4) 0.0319(11) Uani 1 1 d . . .
H53 H 0.5125 -0.3152 0.9293 0.038 Uiso 1 1 calc R . .
C54 C 0.6446(5) -0.0989(5) 0.9908(4) 0.0360(12) Uani 1 1 d . . .
H54 H 0.7106 -0.1028 1.0474 0.043 Uiso 1 1 calc R . .
C55 C 0.6675(5) 0.0344(5) 0.9778(3) 0.0327(12) Uani 1 1 d . . .
H55 H 0.7496 0.1209 1.0255 0.039 Uiso 1 1 calc R . .
B1 B 0.5526(6) 0.3173(6) 0.9861(4) 0.0322(13) Uani 1 1 d D . .
H1B1 H 0.420(4) 0.247(5) 0.967(5) 0.10(2) Uiso 1 1 d D . .
H2B1 H 0.597(4) 0.434(3) 0.978(3) 0.033(12) Uiso 1 1 d D . .
H3B1 H 0.623(4) 0.308(4) 1.057(3) 0.043(14) Uiso 1 1 d D . .
C70 C 0.1991(5) 0.3434(5) 0.2178(3) 0.0259(10) Uani 1 1 d . . .
H70 H 0.2023 0.4379 0.2217 0.031 Uiso 1 1 calc R . .
Cl3 Cl 0.28171(16) 0.31211(14) 0.11922(10) 0.0438(3) Uani 1 1 d . . .
Cl4 Cl 0.30707(14) 0.35343(13) 0.33813(9) 0.0361(3) Uani 1 1 d . . .
Cl5 Cl 0.00317(13) 0.20781(13) 0.19418(11) 0.0442(4) 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
Ru1 C6 2.170(4) . ?
Ru1 C5 2.213(4) . ?
Ru1 C1 2.227(4) . ?
Ru1 C2 2.242(4) . ?
Ru1 C3 2.253(4) . ?
Ru1 C4 2.255(4) . ?
Ru1 P1 2.3165(10) . ?
Ru1 Cl1 2.4126(11) . ?
Ru1 Cl2 2.4142(10) . ?
P1 O1 1.637(3) . ?
P1 C30 1.825(4) . ?
P1 C40 1.829(4) . ?
P2 O2 1.616(3) . ?
P2 C60 1.802(4) . ?
P2 C50 1.819(4) . ?
P2 B1 1.894(6) . ?
O1 C20 1.403(4) . ?
O2 C20' 1.404(5) . ?
C4 C5 1.394(6) . ?
C4 C3 1.433(6) . ?
C4 C10 1.501(6) . ?
C5 C6 1.398(6) . ?
C5 H5 0.9500 . ?
C6 C1 1.421(5) . ?
C6 H6 0.9500 . ?
C1 C2 1.423(7) . ?
C1 C7 1.529(6) . ?
C2 C3 1.402(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10A 0.9800 . ?
C7 C9 1.502(6) . ?
C7 C8 1.550(7) . ?
C7 H7 1.0000 . ?
C8 H8C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9A 0.9800 . ?
C20 C21 1.363(6) . ?
C20 C29 1.418(5) . ?
C21 C22 1.437(5) . ?
C21 C21' 1.502(5) . ?
C22 C23 1.421(6) . ?
C22 C27 1.443(5) . ?
C23 C24 1.363(6) . ?
C23 H14 0.9500 . ?
C24 C25 1.426(6) . ?
C24 H15 0.9500 . ?
C25 C26 1.347(6) . ?
C25 H16 0.9500 . ?
C26 C27 1.434(5) . ?
C26 H17 0.9500 . ?
C27 C28 1.389(6) . ?
C28 C29 1.380(5) . ?
C28 H19 0.9500 . ?
C29 H20 0.9500 . ?
C20' C21' 1.384(5) . ?
C20' C29' 1.407(5) . ?
C21' C22' 1.440(5) . ?
C22' C23' 1.408(5) . ?
C22' C27' 1.425(5) . ?
C23' C24' 1.375(6) . ?
C23' H24 0.9500 . ?
C24' C25' 1.412(6) . ?
C24' H25 0.9500 . ?
C25' C26' 1.360(6) . ?
C25' H26 0.9500 . ?
C26' C27' 1.413(6) . ?
C26' H27 0.9500 . ?
C27' C28' 1.424(5) . ?
C28' C29' 1.372(6) . ?
C28' H29 0.9500 . ?
C29' H30 0.9500 . ?
C30 C35 1.405(6) . ?
C30 C31 1.406(5) . ?
C31 C32 1.396(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.370(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(5) . ?
C34 H35 0.9500 . ?
C35 H36 0.9500 . ?
C40 C41 1.381(6) . ?
C40 C45 1.408(5) . ?
C41 C42 1.390(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.378(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.372(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C60 C65 1.396(5) . ?
C60 C61 1.400(6) . ?
C61 C62 1.388(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.369(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.392(6) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C50 C51 1.386(6) . ?
C50 C55 1.387(5) . ?
C51 C52 1.385(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.396(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
B1 H1B1 1.14(3) . ?
B1 H2B1 1.16(3) . ?
B1 H3B1 1.14(3) . ?
C70 Cl3 1.742(5) . ?
C70 Cl5 1.762(4) . ?
C70 Cl4 1.765(4) . ?
C70 H70 1.0000 . ?
