#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:11:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178496 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060704.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_4060704
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C47 H56 N4 O2 Ru S'
_chemical_formula_weight         842.09
_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                 101.755(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.74500(10)
_cell_length_b                   15.33100(10)
_cell_length_c                   25.2050(2)
_cell_measurement_temperature    150(2)
_cell_volume                     4443.29(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.259
_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               4060704
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 0.274799(10) -0.027206(8) 0.311317(5) 0.01547(5) Uani 1 1 d D . .
S2 S 0.11820(4) -0.13584(3) 0.299291(18) 0.02248(9) Uani 1 1 d . . .
O1 O 0.27246(12) -0.00044(9) 0.43285(5) 0.0314(3) Uani 1 1 d . . .
O2 O 0.47514(11) 0.09103(9) 0.30313(6) 0.0342(3) Uani 1 1 d . . .
N1 N 0.07106(11) 0.07451(9) 0.23584(6) 0.0206(3) Uani 1 1 d . . .
N2 N 0.11374(12) 0.13987(9) 0.31247(6) 0.0207(3) Uani 1 1 d . . .
N3 N 0.43492(13) -0.17068(10) 0.27839(6) 0.0228(3) Uani 1 1 d . . .
N4 N 0.41490(12) -0.19711(9) 0.35927(6) 0.0212(3) Uani 1 1 d . . .
C1 C 0.27467(14) -0.01201(11) 0.38830(7) 0.0208(3) Uani 1 1 d . . .
C2 C 0.39791(14) 0.04754(11) 0.30747(7) 0.0216(3) Uani 1 1 d . . .
C3 C 0.03606(18) -0.11523(15) 0.35165(9) 0.0364(5) Uani 1 1 d . . .
H3A H 0.0893 -0.1189 0.3875 0.044 Uiso 1 1 calc R . .
H3B H 0.0046 -0.0551 0.3473 0.044 Uiso 1 1 calc R . .
C4 C -0.06333(17) -0.17826(15) 0.35045(9) 0.0368(5) Uani 1 1 d . . .
H4A H -0.0319 -0.2382 0.3563 0.044 Uiso 1 1 calc R . .
H4B H -0.1153 -0.1763 0.3142 0.044 Uiso 1 1 calc R . .
C5 C -0.1335(2) -0.1577(2) 0.39326(12) 0.0664(9) Uani 1 1 d . . .
H5A H -0.1966 -0.2003 0.3910 0.100 Uiso 1 1 calc R . .
H5B H -0.1664 -0.0989 0.3872 0.100 Uiso 1 1 calc R . .
H5C H -0.0828 -0.1607 0.4293 0.100 Uiso 1 1 calc R . .
C6 C 0.14565(13) 0.06899(11) 0.28547(7) 0.0184(3) Uani 1 1 d . . .
C7 C -0.00305(15) 0.14613(12) 0.23323(8) 0.0274(4) Uani 1 1 d . . .
H7 H -0.0619 0.1627 0.2032 0.033 Uiso 1 1 calc R . .
C8 C 0.02399(15) 0.18703(13) 0.28071(8) 0.0270(4) Uani 1 1 d . . .
H8 H -0.0112 0.2385 0.2909 0.032 Uiso 1 1 calc R . .
C9 C 0.17361(14) 0.17628(11) 0.36331(7) 0.0211(3) Uani 1 1 d . . .
C10 C 0.26994(15) 0.22930(11) 0.36285(7) 0.0243(4) Uani 1 1 d . . .
C11 C 0.32345(17) 0.26960(12) 0.41098(8) 0.0297(4) Uani 1 1 d . . .
H11 H 0.3908 0.3042 0.4116 0.036 Uiso 1 1 calc R . .
C12 C 0.28040(17) 0.26027(12) 0.45818(8) 0.0305(4) Uani 1 1 d . . .
C13 C 0.18315(18) 0.20918(13) 0.45664(8) 0.0306(4) Uani 1 1 d . . .
H13 H 0.1534 0.2028 0.4888 0.037 Uiso 1 1 calc R . .
C14 C 0.12675(16) 0.16649(12) 0.40963(7) 0.0254(4) Uani 1 1 d . . .
C15 C 0.31107(18) 0.24874(13) 0.31119(8) 0.0322(4) Uani 1 1 d . . .
H15A H 0.2648 0.2965 0.2919 0.048 Uiso 1 1 calc R . .
H15B H 0.3020 0.1966 0.2882 0.048 Uiso 1 1 calc R . .
H15C H 0.3932 0.2658 0.3199 0.048 Uiso 1 1 calc R . .
C16 C 0.3362(2) 0.30922(15) 0.50902(9) 0.0454(6) Uani 1 1 d . . .
H16A H 0.4209 0.3085 0.5128 0.068 Uiso 1 1 calc R . .
H16B H 0.3152 0.2812 0.5406 0.068 Uiso 1 1 calc R . .
H16C H 0.3086 0.3697 0.5065 0.068 Uiso 1 1 calc R . .
C17 C 0.01903(18) 0.11367(14) 0.40984(9) 0.0362(5) Uani 1 1 d . . .
H17A H -0.0320 0.1160 0.3739 0.054 Uiso 1 1 calc R . .
H17B H -0.0219 0.1376 0.4368 0.054 Uiso 1 1 calc R . .
H17C H 0.0408 0.0530 0.4190 0.054 Uiso 1 1 calc R . .
C18 C 0.06672(14) 0.02314(11) 0.18728(7) 0.0215(3) Uani 1 1 d . . .
C19 C -0.02708(15) -0.03339(12) 0.17092(8) 0.0261(4) Uani 1 1 d . . .
C20 C -0.03620(16) -0.07702(13) 0.12149(8) 0.0311(4) Uani 1 1 d . . .
H20 H -0.0979 -0.1174 0.1105 0.037 Uiso 1 1 calc R . .
C21 C 0.04254(17) -0.06288(13) 0.08817(8) 0.0309(4) Uani 1 1 d . . .
C22 C 0.13145(16) -0.00262(13) 0.10464(7) 0.0274(4) Uani 1 1 d . . .
H22 H 0.1841 0.0090 0.0815 0.033 Uiso 1 1 calc R . .
C23 C 0.14560(15) 0.04123(11) 0.15405(7) 0.0224(3) Uani 1 1 d . . .
C24 C -0.11863(17) -0.04624(15) 0.20429(9) 0.0353(5) Uani 1 1 d . . .
H24A H -0.1820 -0.0819 0.1839 0.053 Uiso 1 1 calc R . .
H24B H -0.1492 0.0106 0.2124 0.053 Uiso 1 1 calc R . .
H24C H -0.0842 -0.0758 0.2382 0.053 Uiso 1 1 calc R . .
C25 C 0.0320(2) -0.11122(16) 0.03511(9) 0.0450(5) Uani 1 1 d . . .
H25A H 0.0782 -0.0813 0.0123 0.067 Uiso 1 1 calc R . .
H25B H -0.0498 -0.1127 0.0164 0.067 Uiso 1 1 calc R . .
H25C H 0.0607 -0.1710 0.0422 0.067 Uiso 1 1 calc R . .
C26 C 0.24327(15) 0.10576(12) 0.16973(8) 0.0272(4) Uani 1 1 d . . .
H26A H 0.2161 0.1557 0.1881 0.041 Uiso 1 1 calc R . .
H26B H 0.2687 0.1259 0.1371 0.041 Uiso 1 1 calc R . .
H26C H 0.3085 0.0777 0.1942 0.041 Uiso 1 1 calc R . .
C27 C 0.38520(14) -0.13690(11) 0.31856(7) 0.0190(3) Uani 1 1 d . . .
C28 C 0.49062(17) -0.24955(13) 0.29319(8) 0.0304(4) Uani 1 1 d . . .
H28 H 0.5297 -0.2849 0.2716 0.036 Uiso 1 1 calc R . .
C29 C 0.47824(17) -0.26585(12) 0.34395(8) 0.0294(4) Uani 1 1 d . . .
H29 H 0.5073 -0.3151 0.3654 0.035 Uiso 1 1 calc R . .
C30 C 0.39837(14) -0.18911(11) 0.41419(7) 0.0209(3) Uani 1 1 d . . .
C31 C 0.47516(14) -0.13560(11) 0.44962(7) 0.0221(3) Uani 1 1 d . . .
C32 C 0.46054(16) -0.12895(12) 0.50299(7) 0.0266(4) Uani 1 1 d . . .
H32 H 0.5119 -0.0930 0.5277 0.032 Uiso 1 1 calc R . .
C33 C 0.37283(18) -0.17354(13) 0.52080(7) 0.0305(4) Uani 1 1 d . . .
C34 C 0.30221(17) -0.22965(13) 0.48502(8) 0.0315(4) Uani 1 1 d . . .
H34 H 0.2439 -0.2622 0.4975 0.038 Uiso 1 1 calc R . .
C35 C 0.31431(16) -0.23962(12) 0.43145(7) 0.0260(4) Uani 1 1 d . . .
C36 C 0.57053(16) -0.08600(13) 0.43106(8) 0.0285(4) Uani 1 1 d . . .
H36A H 0.6135 -0.1256 0.4117 0.043 Uiso 1 1 calc R . .
H36B H 0.6237 -0.0614 0.4626 0.043 Uiso 1 1 calc R . .
H36C H 0.5365 -0.0387 0.4068 0.043 Uiso 1 1 calc R . .
C37 C 0.3550(2) -0.16186(16) 0.57812(9) 0.0470(6) Uani 1 1 d . . .
H37A H 0.4232 -0.1838 0.6037 0.070 Uiso 1 1 calc R . .
H37B H 0.2858 -0.1944 0.5828 0.070 Uiso 1 1 calc R . .
H37C H 0.3443 -0.0998 0.5851 0.070 Uiso 1 1 calc R . .
C38 C 0.24002(18) -0.30358(14) 0.39431(8) 0.0362(5) Uani 1 1 d . . .
H38A H 0.2098 -0.2757 0.3593 0.054 Uiso 1 1 calc R . .
H38B H 0.1749 -0.3223 0.4105 0.054 Uiso 1 1 calc R . .
H38C H 0.2869 -0.3544 0.3889 0.054 Uiso 1 1 calc R . .
C39 C 0.44207(15) -0.12939(12) 0.22757(7) 0.0232(3) Uani 1 1 d . . .
C40 C 0.53654(15) -0.07497(12) 0.22644(8) 0.0267(4) Uani 1 1 d . . .
C41 C 0.54500(17) -0.03809(13) 0.17658(9) 0.0312(4) Uani 1 1 d . . .
H41 H 0.6067 0.0012 0.1749 0.037 Uiso 1 1 calc R . .
C42 C 0.46510(18) -0.05770(13) 0.12952(8) 0.0321(4) Uani 1 1 d . . .
C43 C 0.37411(17) -0.11453(13) 0.13234(8) 0.0300(4) Uani 1 1 d . . .
H43 H 0.3206 -0.1292 0.1000 0.036 Uiso 1 1 calc R . .
C44 C 0.35925(16) -0.15055(12) 0.18124(7) 0.0259(4) Uani 1 1 d . . .
C45 C 0.63091(16) -0.05943(15) 0.27573(8) 0.0352(4) Uani 1 1 d . . .
H45A H 0.5970 -0.0589 0.3082 0.053 Uiso 1 1 calc R . .
H45B H 0.6683 -0.0032 0.2723 0.053 Uiso 1 1 calc R . .
H45C H 0.6889 -0.1061 0.2788 0.053 Uiso 1 1 calc R . .
C46 C 0.4776(2) -0.01870(16) 0.07577(10) 0.0471(6) Uani 1 1 d . . .
H46A H 0.4389 0.0382 0.0710 0.071 Uiso 1 1 calc R . .
H46B H 0.4417 -0.0577 0.0462 0.071 Uiso 1 1 calc R . .
H46C H 0.5603 -0.0114 0.0753 0.071 Uiso 1 1 calc R . .
C47 C 0.25768(18) -0.20835(14) 0.18447(8) 0.0350(4) Uani 1 1 d . . .
H47A H 0.2048 -0.2105 0.1490 0.053 Uiso 1 1 calc R . .
H47B H 0.2163 -0.1850 0.2114 0.053 Uiso 1 1 calc R . .
H47C H 0.2856 -0.2673 0.1951 0.053 Uiso 1 1 calc R . .
H99 H 0.2661(17) -0.0418(12) 0.2476(6) 0.022(5) 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 H99 1.603(14) . ?
Ru1 C2 1.8629(17) . ?
Ru1 C1 1.9546(18) . ?
Ru1 C27 2.1086(16) . ?
Ru1 C6 2.1207(16) . ?
Ru1 S2 2.4539(4) . ?
S2 C3 1.8140(19) . ?
O1 C1 1.142(2) . ?
O2 C2 1.149(2) . ?
N1 C6 1.376(2) . ?
N1 C7 1.394(2) . ?
N1 C18 1.448(2) . ?
N2 C6 1.374(2) . ?
N2 C8 1.390(2) . ?
N2 C9 1.442(2) . ?
N3 C27 1.370(2) . ?
N3 C28 1.389(2) . ?
N3 C39 1.446(2) . ?
N4 C27 1.371(2) . ?
N4 C29 1.389(2) . ?
N4 C30 1.442(2) . ?
C3 C4 1.511(3) . ?
C4 C5 1.519(3) . ?
C7 C8 1.331(3) . ?
C9 C10 1.395(2) . ?
C9 C14 1.397(2) . ?
C10 C11 1.392(3) . ?
C10 C15 1.508(3) . ?
C11 C12 1.392(3) . ?
C12 C13 1.379(3) . ?
C12 C16 1.514(3) . ?
C13 C14 1.397(3) . ?
C14 C17 1.503(3) . ?
C18 C19 1.396(2) . ?
C18 C23 1.397(2) . ?
C19 C20 1.399(3) . ?
C19 C24 1.507(3) . ?
C20 C21 1.387(3) . ?
C21 C22 1.393(3) . ?
C21 C25 1.512(3) . ?
C22 C23 1.395(3) . ?
C23 C26 1.505(2) . ?
C28 C29 1.340(3) . ?
C30 C35 1.392(2) . ?
C30 C31 1.398(2) . ?
C31 C32 1.394(2) . ?
C31 C36 1.505(2) . ?
C32 C33 1.385(3) . ?
C33 C34 1.391(3) . ?
C33 C37 1.512(3) . ?
C34 C35 1.394(3) . ?
C35 C38 1.505(3) . ?
C39 C40 1.393(3) . ?
C39 C44 1.397(3) . ?
C40 C41 1.400(3) . ?
C40 C45 1.506(3) . ?
C41 C42 1.387(3) . ?
C42 C43 1.392(3) . ?
C42 C46 1.515(3) . ?
C43 C44 1.394(3) . ?
C44 C47 1.501(3) . ?
