#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:11:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178496 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060703.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_4060703
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C46 H58 N4 O Ru S'
_chemical_formula_weight         816.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.425(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.68400(10)
_cell_length_b                   12.36900(10)
_cell_length_c                   23.2970(2)
_cell_measurement_temperature    150(2)
_cell_volume                     4147.50(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.307
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060703
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.251959(6) 0.265150(7) 0.126343(4) 0.01897(3) Uani 1 1 d D . .
S1 S 0.33312(9) 0.43126(11) 0.14435(6) 0.0304(2) Uani 0.68 1 d P A 1
O1 O 0.16976(9) 0.04567(9) 0.10053(6) 0.0552(3) Uani 1 1 d . . .
N1 N 0.16947(7) 0.34992(8) -0.00146(4) 0.02113(17) Uani 1 1 d . . .
N2 N 0.06210(7) 0.32753(8) 0.04796(4) 0.02124(17) Uani 1 1 d . . .
N3 N 0.42837(7) 0.15906(8) 0.20524(4) 0.02399(19) Uani 1 1 d . . .
N4 N 0.32462(7) 0.19363(9) 0.25544(4) 0.02524(19) Uani 1 1 d . . .
C1 C 0.20225(10) 0.13043(12) 0.11103(7) 0.0360(3) Uani 1 1 d . A .
C2 C 0.26993(9) 0.54971(10) 0.10889(6) 0.0284(2) Uani 1 1 d . . .
H2A H 0.2968 0.5701 0.0746 0.034 Uiso 1 1 calc R A 1
H2B H 0.2043 0.5290 0.0941 0.034 Uiso 1 1 calc R A 1
C3 C 0.27210(11) 0.64794(12) 0.14833(7) 0.0383(3) Uani 1 1 d . A .
H3A H 0.3375 0.6664 0.1652 0.046 Uiso 1 1 calc R . .
H3B H 0.2411 0.6297 0.1811 0.046 Uiso 1 1 calc R . .
C4 C 0.22443(14) 0.74612(13) 0.11594(10) 0.0519(5) Uani 1 1 d . . .
H4A H 0.2275 0.8070 0.1432 0.078 Uiso 1 1 calc R A .
H4B H 0.1593 0.7288 0.0998 0.078 Uiso 1 1 calc R . .
H4C H 0.2559 0.7657 0.0840 0.078 Uiso 1 1 calc R . .
C5 C 0.15707(8) 0.32046(9) 0.05343(5) 0.01957(19) Uani 1 1 d . A .
C6 C 0.08568(8) 0.37289(10) -0.03908(5) 0.0258(2) Uani 1 1 d . A .
H6 H 0.0775 0.3941 -0.0790 0.031 Uiso 1 1 calc R . .
C7 C 0.01866(8) 0.35926(10) -0.00805(5) 0.0262(2) Uani 1 1 d . A .
H7 H -0.0461 0.3694 -0.0217 0.031 Uiso 1 1 calc R . .
C8 C 0.25698(8) 0.35571(10) -0.02044(5) 0.0218(2) Uani 1 1 d . A .
C9 C 0.28719(8) 0.45543(10) -0.03782(5) 0.0242(2) Uani 1 1 d . . .
C10 C 0.37427(9) 0.45926(11) -0.05359(5) 0.0280(2) Uani 1 1 d . A .
H10 H 0.3966 0.5266 -0.0648 0.034 Uiso 1 1 calc R . .
C11 C 0.42908(9) 0.36771(12) -0.05335(5) 0.0302(3) Uani 1 1 d . . .
C12 C 0.39294(10) 0.26932(12) -0.04073(6) 0.0329(3) Uani 1 1 d . A .
H12 H 0.4283 0.2056 -0.0428 0.040 Uiso 1 1 calc R . .
C13 C 0.30667(10) 0.26029(11) -0.02518(6) 0.0280(2) Uani 1 1 d . . .
C14 C 0.22926(10) 0.55708(11) -0.04240(6) 0.0319(3) Uani 1 1 d . A .
H14A H 0.1924 0.5636 -0.0822 0.048 Uiso 1 1 calc R . .
H14B H 0.2702 0.6200 -0.0336 0.048 Uiso 1 1 calc R . .
H14C H 0.1876 0.5536 -0.0144 0.048 Uiso 1 1 calc R . .
C15 C 0.52442(10) 0.37545(16) -0.06798(7) 0.0411(3) Uani 1 1 d . A .
H15A H 0.5309 0.4452 -0.0867 0.062 Uiso 1 1 calc R . .
H15B H 0.5326 0.3168 -0.0948 0.062 Uiso 1 1 calc R . .
H15C H 0.5717 0.3694 -0.0320 0.062 Uiso 1 1 calc R . .
C16 C 0.26819(12) 0.14942(12) -0.01735(7) 0.0385(3) Uani 1 1 d . A .
H16A H 0.2808 0.1013 -0.0483 0.058 Uiso 1 1 calc R . .
H16B H 0.2010 0.1544 -0.0196 0.058 Uiso 1 1 calc R . .
H16C H 0.2978 0.1205 0.0210 0.058 Uiso 1 1 calc R . .
C17 C 0.00927(8) 0.29413(10) 0.09083(5) 0.0224(2) Uani 1 1 d . A .
C18 C 0.00826(8) 0.35775(10) 0.14031(5) 0.0243(2) Uani 1 1 d . . .
C19 C -0.04733(9) 0.32361(11) 0.17907(6) 0.0297(3) Uani 1 1 d . A .
H19 H -0.0478 0.3652 0.2133 0.036 Uiso 1 1 calc R . .
C20 C -0.10192(10) 0.23123(12) 0.16946(6) 0.0332(3) Uani 1 1 d . . .
C21 C -0.09919(10) 0.17079(12) 0.11963(6) 0.0335(3) Uani 1 1 d . A .
H21 H -0.1362 0.1074 0.1124 0.040 Uiso 1 1 calc R . .
C22 C -0.04415(9) 0.19961(11) 0.07977(6) 0.0277(2) Uani 1 1 d . . .
C23 C 0.06496(9) 0.45913(10) 0.15315(6) 0.0300(3) Uani 1 1 d . A .
H23A H 0.0424 0.5012 0.1832 0.045 Uiso 1 1 calc R . .
H23B H 0.0591 0.5023 0.1173 0.045 Uiso 1 1 calc R . .
H23C H 0.1303 0.4401 0.1673 0.045 Uiso 1 1 calc R . .
C24 C -0.16142(12) 0.19711(17) 0.21246(8) 0.0473(4) Uani 1 1 d . A .
H24A H -0.2217 0.1713 0.1909 0.071 Uiso 1 1 calc R . .
H24B H -0.1709 0.2590 0.2369 0.071 Uiso 1 1 calc R . .
H24C H -0.1302 0.1389 0.2374 0.071 Uiso 1 1 calc R . .
C25 C -0.04219(11) 0.12830(12) 0.02750(7) 0.0373(3) Uani 1 1 d . A .
H25A H -0.0648 0.0560 0.0347 0.056 Uiso 1 1 calc R . .
H25B H 0.0216 0.1231 0.0211 0.056 Uiso 1 1 calc R . .
H25C H -0.0821 0.1595 -0.0073 0.056 Uiso 1 1 calc R . .
C26 C 0.34249(8) 0.20590(9) 0.20044(5) 0.0219(2) Uani 1 1 d . A .
C27 C 0.39620(10) 0.13987(12) 0.29247(6) 0.0334(3) Uani 1 1 d . A .
H27 H 0.3986 0.1220 0.3324 0.040 Uiso 1 1 calc R . .
C28 C 0.46138(10) 0.11791(11) 0.26108(6) 0.0324(3) Uani 1 1 d . A .
H28 H 0.5187 0.0815 0.2744 0.039 Uiso 1 1 calc R . .
C29 C 0.48155(8) 0.15420(9) 0.15987(5) 0.0237(2) Uani 1 1 d . A .
C30 C 0.47193(9) 0.06466(10) 0.12267(5) 0.0256(2) Uani 1 1 d . . .
C31 C 0.52632(9) 0.06138(10) 0.07995(6) 0.0291(2) Uani 1 1 d . A .
H31 H 0.5198 0.0020 0.0536 0.035 Uiso 1 1 calc R . .
C32 C 0.59002(9) 0.14254(11) 0.07476(6) 0.0287(2) Uani 1 1 d . . .
C33 C 0.59977(9) 0.22808(10) 0.11428(6) 0.0293(2) Uani 1 1 d . A .
H33 H 0.6441 0.2829 0.1118 0.035 Uiso 1 1 calc R . .
C34 C 0.54691(9) 0.23577(10) 0.15715(6) 0.0270(2) Uani 1 1 d . . .
C35 C 0.40781(10) -0.02766(11) 0.12953(7) 0.0343(3) Uani 1 1 d . A .
H35A H 0.4091 -0.0401 0.1712 0.052 Uiso 1 1 calc R . .
H35B H 0.4283 -0.0932 0.1121 0.052 Uiso 1 1 calc R . .
H35C H 0.3444 -0.0097 0.1097 0.052 Uiso 1 1 calc R . .
C36 C 0.64821(11) 0.13777(13) 0.02825(7) 0.0393(3) Uani 1 1 d . A .
H36A H 0.6219 0.1863 -0.0040 0.059 Uiso 1 1 calc R . .
H36B H 0.6487 0.0636 0.0135 0.059 Uiso 1 1 calc R . .
H36C H 0.7119 0.1602 0.0451 0.059 Uiso 1 1 calc R . .
C37 C 0.56103(11) 0.32791(12) 0.20035(7) 0.0376(3) Uani 1 1 d . A .
H37A H 0.6090 0.3767 0.1915 0.056 Uiso 1 1 calc R . .
H37B H 0.5807 0.2993 0.2401 0.056 Uiso 1 1 calc R . .
H37C H 0.5026 0.3677 0.1976 0.056 Uiso 1 1 calc R . .
C38 C 0.24578(9) 0.23452(10) 0.27664(5) 0.0256(2) Uani 1 1 d . A .
C39 C 0.16908(11) 0.16790(12) 0.27625(6) 0.0345(3) Uani 1 1 d . . .
C40 C 0.09621(11) 0.20880(15) 0.30056(7) 0.0415(3) Uani 1 1 d . A .
H40 H 0.0431 0.1648 0.3002 0.050 Uiso 1 1 calc R . .
C41 C 0.09884(11) 0.31076(15) 0.32498(6) 0.0393(3) Uani 1 1 d . . .
C42 C 0.17666(11) 0.37405(13) 0.32495(6) 0.0369(3) Uani 1 1 d . A .
H42 H 0.1790 0.4446 0.3413 0.044 Uiso 1 1 calc R . .
C43 C 0.25150(10) 0.33751(11) 0.30176(6) 0.0307(3) Uani 1 1 d . . .
C44 C 0.16488(16) 0.05548(15) 0.25099(10) 0.0592(5) Uani 1 1 d . A .
H44A H 0.1903 0.0039 0.2820 0.089 Uiso 1 1 calc R . .
H44B H 0.2015 0.0527 0.2201 0.089 Uiso 1 1 calc R . .
H44C H 0.1002 0.0367 0.2344 0.089 Uiso 1 1 calc R . .
C45 C 0.01975(13) 0.35229(19) 0.35188(8) 0.0569(5) Uani 1 1 d . A .
H45A H 0.0367 0.3462 0.3946 0.085 Uiso 1 1 calc R . .
H45B H -0.0362 0.3093 0.3375 0.085 Uiso 1 1 calc R . .
H45C H 0.0076 0.4282 0.3410 0.085 Uiso 1 1 calc R . .
C46 C 0.33667(12) 0.40649(14) 0.30491(8) 0.0471(4) Uani 1 1 d . A .
H46A H 0.3912 0.3673 0.3259 0.071 Uiso 1 1 calc R . .
H46B H 0.3293 0.4738 0.3257 0.071 Uiso 1 1 calc R . .
H46C H 0.3450 0.4234 0.2652 0.071 Uiso 1 1 calc R . .
H1 H 0.186(2) 0.270(3) 0.1708(13) 0.118(12) Uiso 1 1 d D . .
S1A S 0.3157(2) 0.4412(2) 0.15770(12) 0.0321(5) Uani 0.32 1 d P A 2
H2 H 0.297(5) 0.221(5) 0.074(2) 0.32(4) Uiso 1 1 d 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 C1 1.8258(14) . ?
Ru1 C5 2.0874(11) . ?
Ru1 C26 2.0917(11) . ?
Ru1 S1 2.3706(15) . ?
Ru1 S1A 2.425(3) . ?
S1 C2 1.8401(19) . ?
O1 C1 1.1578(18) . ?
N1 C5 1.3761(14) . ?
N1 C6 1.3912(14) . ?
N1 C8 1.4411(15) . ?
N2 C5 1.3777(14) . ?
N2 C7 1.3906(15) . ?
N2 C17 1.4412(15) . ?
N3 C26 1.3721(15) . ?
N3 C28 1.3917(15) . ?
N3 C29 1.4345(16) . ?
N4 C26 1.3663(15) . ?
N4 C27 1.3900(16) . ?
N4 C38 1.4375(17) . ?
C2 C3 1.520(2) . ?
C2 S1A 1.801(3) . ?
C3 C4 1.525(2) . ?
C6 C7 1.3422(17) . ?
C8 C9 1.3977(17) . ?
C8 C13 1.4034(16) . ?
C9 C10 1.3994(17) . ?
C9 C14 1.5099(17) . ?
C10 C11 1.3886(19) . ?
C11 C12 1.382(2) . ?
C11 C15 1.5082(19) . ?
C12 C13 1.389(2) . ?
C13 C16 1.508(2) . ?
C17 C18 1.3982(17) . ?
C17 C22 1.4030(17) . ?
C18 C19 1.3971(17) . ?
C18 C23 1.5022(18) . ?
C19 C20 1.388(2) . ?
C20 C21 1.388(2) . ?
C20 C24 1.514(2) . ?
C21 C22 1.3929(19) . ?
C22 C25 1.5084(19) . ?
C27 C28 1.342(2) . ?
C29 C30 1.3961(16) . ?
C29 C34 1.4026(18) . ?
C30 C31 1.3947(19) . ?
C30 C35 1.5086(18) . ?
C31 C32 1.3936(19) . ?
C32 C33 1.3911(19) . ?
C32 C36 1.5082(19) . ?
C33 C34 1.384(2) . ?
C34 C37 1.5074(18) . ?
C38 C39 1.3941(18) . ?
C38 C43 1.3975(18) . ?
C39 C40 1.401(2) . ?
C39 C44 1.506(2) . ?
C40 C41 1.381(3) . ?
C41 C42 1.385(2) . ?
C41 C45 1.514(2) . ?
C42 C43 1.393(2) . ?
C43 C46 1.504(2) . ?
