#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061456.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_4061456
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0501780
_journal_year                    2005
_chemical_formula_sum            'C61.5 H71 Cl N3 O2 P Ru'
_chemical_formula_weight         1051.70
_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                101.828(2)
_cell_angle_beta                 112.436(2)
_cell_angle_gamma                105.383(2)
_cell_formula_units_Z            2
_cell_length_a                   14.9888(14)
_cell_length_b                   16.3811(15)
_cell_length_c                   13.3971(12)
_cell_measurement_temperature    117(1)
_cell_volume                     2753.0(4)
_diffrn_ambient_temperature      117(1)
_exptl_crystal_density_diffrn    1.269
_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_original_formula_sum        'C61.50 H71 Cl N3 O2 P Ru'
_cod_database_code               4061456
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 0.8589(2) 0.4913(2) 0.6954(3) 0.0267(7) Uani 1 1 d . . .
C2 C 0.8671(3) 0.4868(2) 0.5944(3) 0.0338(8) Uani 1 1 d . . .
H2 H 0.8189 0.4383 0.5275 0.041 Uiso 1 1 calc R . .
C3 C 0.9443(3) 0.5520(3) 0.5908(3) 0.0369(8) Uani 1 1 d . . .
H3 H 0.9483 0.5469 0.5224 0.044 Uiso 1 1 calc R . .
C4 C 1.0157(3) 0.6247(3) 0.6886(3) 0.0354(8) Uani 1 1 d . . .
H4 H 1.0666 0.6693 0.6850 0.043 Uiso 1 1 calc R . .
C5 C 1.0129(3) 0.6328(2) 0.7929(3) 0.0297(7) Uani 1 1 d . . .
C6 C 0.9343(2) 0.5652(2) 0.7951(3) 0.0226(6) Uani 1 1 d . . .
C7 C 0.8769(2) 0.59938(19) 0.9308(2) 0.0206(6) Uani 1 1 d . . .
C8 C 0.8726(2) 0.59553(19) 1.0396(2) 0.0188(6) Uani 1 1 d . . .
C9 C 0.9054(2) 0.5435(2) 1.1036(3) 0.0229(6) Uani 1 1 d . . .
H9 H 0.9404 0.5085 1.0853 0.028 Uiso 1 1 calc R . .
C10 C 0.8843(2) 0.5450(2) 1.1970(3) 0.0252(6) Uani 1 1 d . . .
H10 H 0.9081 0.5126 1.2436 0.030 Uiso 1 1 calc R . .
C11 C 0.8276(2) 0.5947(2) 1.2204(3) 0.0246(6) Uani 1 1 d . . .
H11 H 0.8112 0.5941 1.2806 0.030 Uiso 1 1 calc R . .
C12 C 0.7967(2) 0.64476(19) 1.1527(2) 0.0196(6) Uani 1 1 d . . .
C13 C 0.7249(2) 0.69430(19) 1.1507(2) 0.0197(6) Uani 1 1 d . . .
C14 C 0.6365(2) 0.7571(2) 1.2323(2) 0.0241(6) Uani 1 1 d . . .
C15 C 0.5284(2) 0.7099(2) 1.1840(3) 0.0282(7) Uani 1 1 d . . .
C16 C 0.4666(3) 0.7596(3) 1.1901(3) 0.0387(9) Uani 1 1 d . . .
H16 H 0.3948 0.7297 1.1582 0.046 Uiso 1 1 calc R . .
C17 C 0.5097(3) 0.8515(3) 1.2421(3) 0.0460(10) Uani 1 1 d . . .
H17 H 0.4672 0.8833 1.2444 0.055 Uiso 1 1 calc R . .
C18 C 0.6164(3) 0.8967(3) 1.2909(3) 0.0422(9) Uani 1 1 d . . .
H18 H 0.6450 0.9591 1.3263 0.051 Uiso 1 1 calc R . .
C19 C 0.6820(3) 0.8505(2) 1.2880(3) 0.0301(7) Uani 1 1 d . . .
C20 C 0.7734(3) 0.4214(2) 0.7013(3) 0.0325(7) Uani 1 1 d . . .
H20 H 0.753(3) 0.454(3) 0.753(3) 0.039 Uiso 1 1 calc . . .
C21 C 0.6752(3) 0.3699(3) 0.5855(3) 0.0472(10) Uani 1 1 d . . .
H21A H 0.6906 0.3324 0.5344 0.071 Uiso 1 1 calc R . .
H21B H 0.6525 0.4120 0.5526 0.071 Uiso 1 1 calc R . .
H21C H 0.6210 0.3330 0.5969 0.071 Uiso 1 1 calc R . .
C22 C 0.8125(3) 0.3562(3) 0.7551(3) 0.0409(9) Uani 1 1 d . . .
H22A H 0.8346 0.3230 0.7078 0.061 Uiso 1 1 calc R . .
H22B H 0.7573 0.3151 0.7611 0.061 Uiso 1 1 calc R . .
H22C H 0.8703 0.3896 0.8304 0.061 Uiso 1 1 calc R . .
C23 C 1.0917(3) 0.7135(3) 0.9007(3) 0.0432(9) Uani 1 1 d . . .
H23 H 1.081(3) 0.704(3) 0.965(4) 0.052 Uiso 1 1 calc . . .
C24 C 1.0790(3) 0.8002(3) 0.8909(4) 0.0613(13) Uani 1 1 d . . .
H24A H 1.0964 0.8143 0.8329 0.092 Uiso 1 1 calc R . .
H24B H 1.1245 0.8481 0.9634 0.092 Uiso 1 1 calc R . .
H24C H 1.0080 0.7935 0.8702 0.092 Uiso 1 1 calc R . .
C25 C 1.2044(4) 0.7235(3) 0.9274(5) 0.082(2) Uani 1 1 d . . .
H25A H 1.2129 0.6683 0.9328 0.123 Uiso 1 1 calc R . .
H25B H 1.2522 0.7717 0.9990 0.123 Uiso 1 1 calc R . .
H25C H 1.2182 0.7369 0.8670 0.123 Uiso 1 1 calc R . .
C26 C 0.4800(3) 0.6081(2) 1.1250(3) 0.0339(8) Uani 1 1 d . . .
H26 H 0.535(3) 0.585(3) 1.153(3) 0.041 Uiso 1 1 calc . . .
C27 C 0.4385(3) 0.5841(3) 0.9947(3) 0.0411(9) Uani 1 1 d . . .
H27A H 0.3843 0.6064 0.9651 0.062 Uiso 1 1 calc R . .
H27B H 0.4111 0.5198 0.9587 0.062 Uiso 1 1 calc R . .
H27C H 0.4943 0.6111 0.9785 0.062 Uiso 1 1 calc R . .
C28 C 0.3933(3) 0.5612(3) 1.1516(4) 0.0483(10) Uani 1 1 d . . .
H28A H 0.4179 0.5809 1.2333 0.073 Uiso 1 1 calc R . .
H28B H 0.3738 0.4971 1.1226 0.073 Uiso 1 1 calc R . .
H28C H 0.3338 0.5760 1.1156 0.073 Uiso 1 1 calc R . .
C29 C 0.7990(3) 0.9014(2) 1.3421(3) 0.0375(8) Uani 1 1 d . . .
H29 H 0.831(3) 0.856(3) 1.343(3) 0.045 Uiso 1 1 calc . . .
C30 C 0.8270(3) 0.9535(3) 1.2698(4) 0.0558(12) Uani 1 1 d . . .
H30A H 0.7998 0.9130 1.1931 0.084 Uiso 1 1 calc R . .
H30B H 0.9015 0.9818 1.3030 0.084 Uiso 1 1 calc R . .
H30C H 0.7974 0.9988 1.2677 0.084 Uiso 1 1 calc R . .
C31 C 0.8433(4) 0.9621(3) 1.4660(4) 0.0564(12) Uani 1 1 d . . .
H31A H 0.9176 0.9912 1.4982 0.085 Uiso 1 1 calc R . .
H31B H 0.8272 0.9265 1.5101 0.085 Uiso 1 1 calc R . .
H31C H 0.8130 1.0068 1.4679 0.085 Uiso 1 1 calc R . .
C32 C 0.8575(2) 0.8232(2) 1.0121(3) 0.0247(6) Uani 1 1 d . . .
C33 C 0.9664(2) 0.8667(2) 1.1025(3) 0.0247(6) Uani 1 1 d . . .
C34 C 1.0289(3) 0.8221(2) 1.1519(3) 0.0389(9) Uani 1 1 d . . .
H34 H 1.0011 0.7595 1.1273 0.047 Uiso 1 1 calc R . .
C35 C 1.1315(3) 0.8684(3) 1.2366(3) 0.0444(9) Uani 1 1 d . . .
H35 H 1.1718 0.8370 1.2679 0.053 Uiso 1 1 calc R . .
C36 C 1.1732(3) 0.9611(3) 1.2742(3) 0.0438(9) Uani 1 1 d . . .
H36 H 1.2414 0.9926 1.3322 0.053 Uiso 1 1 calc R . .
C37 C 1.1138(3) 1.0075(3) 1.2259(4) 0.0487(10) Uani 1 1 d . . .
H37 H 1.1422 1.0701 1.2508 0.058 Uiso 1 1 calc R . .
C38 C 1.0122(3) 0.9607(2) 1.1405(3) 0.0371(8) Uani 1 1 d . . .
H38 H 0.9733 0.9925 1.1076 0.044 Uiso 1 1 calc R . .
C39 C 0.6824(2) 0.7506(2) 0.6955(2) 0.0229(6) Uani 1 1 d . . .
C40 C 0.7717(2) 0.7380(2) 0.6991(3) 0.0261(6) Uani 1 1 d . . .
H40 H 0.8171 0.7305 0.7637 0.031 Uiso 1 1 calc R . .
C41 C 0.7937(3) 0.7366(2) 0.6073(3) 0.0295(7) Uani 1 1 d . . .
H41 H 0.8530 0.7272 0.6100 0.035 Uiso 1 1 calc R . .
C42 C 0.7274(3) 0.7493(2) 0.5118(3) 0.0305(7) Uani 1 1 d . . .
H42 H 0.7423 0.7487 0.4504 0.037 Uiso 1 1 calc R . .
C43 C 0.6388(3) 0.7629(2) 0.5076(3) 0.0301(7) Uani 1 1 d . . .
H43 H 0.5950 0.7724 0.4440 0.036 Uiso 1 1 calc R . .
C44 C 0.6152(2) 0.7622(2) 0.5981(3) 0.0273(7) Uani 1 1 d . . .
H44 H 0.5546 0.7696 0.5939 0.033 Uiso 1 1 calc R . .
C45 C 0.6321(2) 0.8457(2) 0.8641(3) 0.0234(6) Uani 1 1 d . . .
C46 C 0.6536(3) 0.9178(2) 0.8261(3) 0.0306(7) Uani 1 1 d . . .
H46 H 0.6721 0.9124 0.7670 0.037 Uiso 1 1 calc R . .
C47 C 0.6476(3) 0.9984(2) 0.8764(3) 0.0384(8) Uani 1 1 d . . .
H47 H 0.6627 1.0467 0.8511 0.046 Uiso 1 1 calc R . .
C48 C 0.6194(3) 1.0065(2) 0.9633(3) 0.0383(9) Uani 1 1 d . . .
H48 H 0.6140 1.0598 0.9956 0.046 Uiso 1 1 calc R . .
C49 C 0.5991(3) 0.9358(2) 1.0021(3) 0.0355(8) Uani 1 1 d . . .
H49 H 0.5802 0.9416 1.0609 0.043 Uiso 1 1 calc R . .
C50 C 0.6066(3) 0.8555(2) 0.9547(3) 0.0294(7) Uani 1 1 d . . .
H50 H 0.5947 0.8087 0.9831 0.035 Uiso 1 1 calc R . .
C51 C 0.5248(2) 0.6497(2) 0.7389(3) 0.0240(6) Uani 1 1 d . . .
C52 C 0.5195(3) 0.5688(2) 0.6724(3) 0.0336(7) Uani 1 1 d . . .
H52 H 0.5777 0.5661 0.6646 0.040 Uiso 1 1 calc R . .
C53 C 0.4279(3) 0.4928(2) 0.6182(3) 0.0407(9) Uani 1 1 d . . .
H53 H 0.4249 0.4395 0.5737 0.049 Uiso 1 1 calc R . .
C54 C 0.3411(3) 0.4960(3) 0.6301(3) 0.0394(8) Uani 1 1 d . . .
H54 H 0.2800 0.4448 0.5944 0.047 Uiso 1 1 calc R . .
C55 C 0.3456(3) 0.5757(3) 0.6952(3) 0.0368(8) Uani 1 1 d . . .
H55 H 0.2871 0.5781 0.7027 0.044 Uiso 1 1 calc R . .
C56 C 0.4371(3) 0.6522(2) 0.7498(3) 0.0304(7) Uani 1 1 d . . .
H56 H 0.4395 0.7053 0.7938 0.037 Uiso 1 1 calc R . .
C57 C 1.0022(3) 0.2178(3) 0.5003(3) 0.0407(9) Uani 1 1 d . . .
H57A H 0.9670 0.1893 0.4182 0.061 Uiso 1 1 calc R . .
H57B H 1.0183 0.1747 0.5358 0.061 Uiso 1 1 calc R . .
H57C H 1.0657 0.2671 0.5226 0.061 Uiso 1 1 calc R . .
C58 C 0.9257(4) 0.2561(5) 0.5421(4) 0.099(3) Uani 1 1 d . . .
H58A H 0.9410 0.2546 0.6187 0.118 Uiso 1 1 calc R . .
H58B H 0.9414 0.3184 0.5461 0.118 Uiso 1 1 calc R . .
C59 C 0.8092(4) 0.2017(4) 0.4616(6) 0.0779(18) Uani 1 1 d . . .
H59A H 0.7964 0.1389 0.4537 0.093 Uiso 1 1 calc R . .
H59B H 0.7710 0.2207 0.4997 0.093 Uiso 1 1 calc R . .
C60 C 0.7688(5) 0.2056(4) 0.3586(6) 0.0829(18) Uani 1 1 d . . .
H60A H 0.8026 0.1824 0.3171 0.099 Uiso 1 1 calc R . .
H60B H 0.7836 0.2683 0.3648 0.099 Uiso 1 1 calc R . .
C61 C 0.6469(6) 0.1513(5) 0.2863(8) 0.144(4) Uani 1 1 d . . .
H61A H 0.6330 0.0885 0.2545 0.217 Uiso 1 1 calc R . .
H61B H 0.6192 0.1736 0.2251 0.217 Uiso 1 1 calc R . .
H61C H 0.6147 0.1588 0.3353 0.217 Uiso 1 1 calc R . .
C62 C 0.4629(12) 0.0297(10) 0.4756(12) 0.090(4) Uiso 0.50 1 d P . .
Cl1 Cl 0.5947(4) 0.0893(4) 0.5343(5) 0.1272(15) Uiso 0.50 1 d P . .
Cl2 Cl 0.5320(10) 0.0607(8) 0.4676(10) 0.255(5) Uiso 0.50 1 d P . .
H32 H 0.836(3) 0.863(3) 0.981(3) 0.043(11) Uiso 1 1 d . . .
N1 N 0.93522(19) 0.56643(17) 0.9022(2) 0.0222(5) Uani 1 1 d . . .
N2 N 0.82370(18) 0.64695(16) 1.0687(2) 0.0192(5) Uani 1 1 d . . .
N3 N 0.70273(19) 0.70800(17) 1.2346(2) 0.0222(5) Uani 1 1 d . . .
O1 O 0.81382(16) 0.63383(14) 0.86953(17) 0.0233(4) Uani 1 1 d . . .
O2 O 0.68660(16) 0.71591(14) 1.05758(17) 0.0237(4) Uani 1 1 d . . .
P P 0.65176(6) 0.74274(5) 0.81329(6) 0.02041(16) Uani 1 1 d . . .
Ru Ru 0.759861(18) 0.707080(16) 0.957604(19) 0.01868(8) 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
C1 C2 1.394(5) . ?
C1 C6 1.409(4) . ?
C1 C20 1.515(5) . ?
C2 C3 1.375(5) . ?
C3 C4 1.376(5) . ?
C4 C5 1.395(5) . ?
C5 C6 1.401(5) . ?
C5 C23 1.522(5) . ?
C6 N1 1.425(4) . ?
C7 N1 1.275(4) . ?
C7 O1 1.329(3) . ?
C7 C8 1.497(4) . ?
C8 N2 1.345(3) . ?
C8 C9 1.380(4) . ?
C9 C10 1.400(4) . ?
C10 C11 1.396(4) . ?
C11 C12 1.377(4) . ?
C12 N2 1.336(4) . ?
C12 C13 1.505(4) . ?
C13 N3 1.283(4) . ?
C13 O2 1.324(4) . ?
C14 C19 1.398(5) . ?
C14 C15 1.404(4) . ?
C14 N3 1.430(4) . ?
C15 C16 1.399(5) . ?
C15 C26 1.520(5) . ?
C16 C17 1.370(6) . ?
C17 C18 1.381(6) . ?
C18 C19 1.398(5) . ?
C19 C29 1.516(5) . ?
C20 C22 1.526(5) . ?
C20 C21 1.532(5) . ?
C23 C24 1.507(6) . ?
C23 C25 1.541(6) . ?
C26 C28 1.531(5) . ?
C26 C27 1.534(5) . ?
C29 C30 1.518(6) . ?
C29 C31 1.523(5) . ?
C32 C33 1.469(4) . ?
C32 Ru 1.853(3) . ?
C33 C34 1.392(5) . ?
C33 C38 1.397(5) . ?
C34 C35 1.387(5) . ?
C35 C36 1.376(6) . ?
C36 C37 1.381(6) . ?
C37 C38 1.381(5) . ?
C39 C40 1.392(4) . ?
C39 C44 1.398(4) . ?
C39 P 1.823(3) . ?
C40 C41 1.387(4) . ?
C41 C42 1.384(5) . ?
C42 C43 1.386(5) . ?
C43 C44 1.387(5) . ?
C45 C46 1.388(5) . ?
C45 C50 1.397(4) . ?
C45 P 1.828(3) . ?
C46 C47 1.396(4) . ?
C47 C48 1.376(6) . ?
C48 C49 1.374(6) . ?
C49 C50 1.391(4) . ?
C51 C56 1.387(4) . ?
C51 C52 1.400(4) . ?
C51 P 1.824(3) . ?
C52 C53 1.387(5) . ?
C53 C54 1.383(5) . ?
C54 C55 1.381(5) . ?
C55 C56 1.390(5) . ?
C57 C58 1.659(7) . ?
C58 C59 1.533(7) . ?
C59 C60 1.301(9) . ?
C60 C61 1.581(9) . ?
C62 Cl1 1.718(17) . ?
C62 Cl2 1.804(17) 2_656 ?
N2 Ru 2.029(2) . ?
O1 Ru 2.0369(19) . ?
O2 Ru 2.037(2) . ?
P Ru 2.2975(8) . ?
