#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300877.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_4300877
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_chemical_formula_sum  'C24 H20 N2 O Ru0.50 S'
_chemical_formula_weight  435.01
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'I 2/m'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z'
 '-x+1/2, -y+1/2, -z+1/2'
 'x+1/2, -y+1/2, z+1/2'
_cell_length_a  14.629(2)
_cell_length_b  9.3560(10)
_cell_length_c  14.465(2)
_cell_angle_alpha  90.00
_cell_angle_beta  91.12(2)
_cell_angle_gamma  90.00
_cell_volume  1979.4(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.460
_diffrn_ambient_temperature  293(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
C1 C 0.00590(18) 0.0000 -0.21267(17) 0.0303(5) Uani 1 2 d S . .
C2 C 0.0700(2) 0.0000 -0.28718(19) 0.0377(6) Uani 1 2 d S . .
H2 H 0.0555 0.0000 -0.3501 0.045 Uiso 1 2 calc SR . .
C3 C 0.1545(2) 0.0000 -0.24908(19) 0.0385(6) Uani 1 2 d S . .
H3 H 0.2090 0.0000 -0.2811 0.046 Uiso 1 2 calc SR . .
C4 C 0.14587(18) 0.0000 -0.15024(18) 0.0324(5) Uani 1 2 d S . .
C5 C 0.21831(18) 0.0000 -0.08600(18) 0.0323(5) Uani 1 2 d S . .
C6 C 0.21010(17) 0.0000 0.01006(19) 0.0319(5) Uani 1 2 d S . .
C7 C 0.28476(19) 0.0000 0.0754(2) 0.0406(6) Uani 1 2 d S . .
H7 H 0.3466 0.0000 0.0617 0.049 Uiso 1 2 calc SR . .
C8 C 0.2489(2) 0.0000 0.1609(2) 0.0412(6) Uani 1 2 d S . .
H8 H 0.2817 0.0000 0.2167 0.049 Uiso 1 2 calc SR . .
C9 C 0.15168(18) 0.0000 0.15013(18) 0.0323(5) Uani 1 2 d S . .
C10 C 0.08924(18) 0.0000 0.22270(17) 0.0314(5) Uani 1 2 d S . .
C11 C 0.12891(19) 0.0000 0.31864(18) 0.0347(5) Uani 1 2 d S . .
C12 C 0.1810(3) 0.1184(5) 0.3484(3) 0.0417(10) Uani 0.50 1 d P . .
H12 H 0.1885 0.1962 0.3093 0.050 Uiso 0.50 1 calc PR . .
C13 C 0.2212(4) 0.1191(6) 0.4363(4) 0.0530(13) Uani 0.50 1 d P . .
H13 H 0.2566 0.1962 0.4562 0.064 Uiso 0.50 1 calc PR . .
C14 C 0.2073(3) 0.0000 0.4949(2) 0.0603(10) Uani 1 2 d S . .
H14 H 0.2357 -0.0033 0.5529 0.072 Uiso 1 2 calc SR . .
C15 C 0.1545(5) -0.1053(7) 0.4674(4) 0.0623(15) Uani 0.50 1 d P . .
H15 H 0.1427 -0.1796 0.5081 0.075 Uiso 0.50 1 calc PR . .
C16 C 0.1155(4) -0.1089(5) 0.3785(3) 0.0483(11) Uani 0.50 1 d P . .
H16 H 0.0800 -0.1868 0.3603 0.058 Uiso 0.50 1 calc PR . .
C21 C 0.31312(18) 0.0000 -0.12377(19) 0.0346(5) Uani 1 2 d S . .
C22 C 0.3418(3) -0.1120(5) -0.1745(4) 0.0436(10) Uani 0.50 1 d P . .
H22 H 0.3025 -0.1886 -0.1855 0.052 Uiso 0.50 1 calc PR . .
C23 C 0.4295(4) -0.1147(6) -0.2108(4) 0.0535(13) Uani 0.50 1 d P . .
H23 H 0.4484 -0.1919 -0.2461 0.064 Uiso 0.50 1 calc PR . .
C24 C 0.4887(2) 0.0000 -0.1934(3) 0.0552(9) Uani 1 2 d S . .
H24 H 0.5471 -0.0003 -0.2176 0.066 Uiso 1 2 calc SR . .
C25 C 0.4614(4) 0.1093(6) -0.1425(5) 0.0580(14) Uani 0.50 1 d P . .
H25 H 0.5017 0.1840 -0.1298 0.070 Uiso 0.50 1 calc PR . .
C26 C 0.3731(3) 0.1143(5) -0.1075(4) 0.0490(12) Uani 0.50 1 d P . .
H26 H 0.3543 0.1930 -0.0736 0.059 Uiso 0.50 1 calc PR . .
N1 N 0.05386(15) 0.0000 -0.12927(15) 0.0293(4) Uani 1 2 d S . .
N2 N 0.12907(15) 0.0000 0.05714(16) 0.0322(5) Uani 1 2 d S . .
S S 0.0000 -0.24733(8) 0.0000 0.03905(17) Uani 1 2 d S . .
O O -0.0753(3) -0.3255(4) 0.0292(4) 0.0733(13) Uani 0.50 1 d P . .
C1S C 0.0954(4) -0.3134(6) 0.0802(5) 0.0634(15) Uani 0.50 1 d P . .
C2S C 0.0443(10) -0.3187(7) -0.1025(5) 0.119(4) Uani 0.50 1 d P . .
Ru Ru 0.0000 0.0000 0.0000 0.02457(11) Uani 1 4 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0321(12) 0.0344(12) 0.0246(11) 0.000 0.0028(9) 0.000
C2 0.0363(13) 0.0500(16) 0.0269(12) 0.000 0.0047(10) 0.000
C3 0.0345(13) 0.0542(17) 0.0272(12) 0.000 0.0068(10) 0.000
C4 0.0297(12) 0.0407(14) 0.0270(12) 0.000 0.0060(9) 0.000
C5 0.0276(11) 0.0380(13) 0.0313(12) 0.000 0.0047(9) 0.000
C6 0.0263(11) 0.0381(13) 0.0314(12) 0.000 0.0012(9) 0.000
C7 0.0272(12) 0.0593(18) 0.0353(14) 0.000 0.0001(10) 0.000
C8 0.0297(13) 0.0606(19) 0.0332(14) 0.000 -0.0029(10) 0.000
C9 0.0287(12) 0.0395(13) 0.0285(12) 0.000 -0.0006(9) 0.000
C10 0.0330(12) 0.0357(13) 0.0254(11) 0.000 -0.0009(9) 0.000
C11 0.0324(12) 0.0452(15) 0.0266(12) 0.000 0.0000(9) 0.000
C12 0.043(2) 0.048(3) 0.035(2) -0.0048(16) -0.0006(18) -0.0039(17)
C13 0.044(3) 0.071(4) 0.044(3) -0.022(2) -0.007(2) 0.002(2)
C14 0.058(2) 0.092(3) 0.0306(15) 0.000 -0.0086(14) 0.000
C15 0.078(4) 0.075(4) 0.034(2) 0.014(2) -0.005(2) 0.014(3)
C16 0.057(3) 0.050(3) 0.037(2) 0.0057(18) -0.004(2) -0.003(2)
C21 0.0269(12) 0.0447(15) 0.0323(13) 0.000 0.0052(9) 0.000
C22 0.037(2) 0.045(2) 0.049(3) 0.0007(18) 0.0069(19) 0.0022(16)
C23 0.043(3) 0.059(3) 0.060(3) 0.001(2) 0.016(2) 0.018(2)
C24 0.0294(14) 0.083(3) 0.0532(19) 0.000 0.0110(13) 0.000
C25 0.034(2) 0.076(4) 0.064(3) 0.003(3) 0.009(2) -0.016(2)
C26 0.039(2) 0.052(3) 0.057(3) -0.009(2) 0.014(2) -0.0076(18)
N1 0.0267(10) 0.0345(11) 0.0268(10) 0.000 0.0000(8) 0.000
N2 0.0285(10) 0.0420(12) 0.0264(10) 0.000 0.0032(8) 0.000
S 0.0493(4) 0.0298(3) 0.0382(4) 0.000 0.0052(3) 0.000
O 0.046(2) 0.0406(19) 0.133(4) 0.018(2) 0.008(2) -0.0129(16)
C1S 0.058(3) 0.042(3) 0.090(4) 0.008(3) -0.018(3) 0.006(2)
C2S 0.268(13) 0.041(3) 0.049(3) -0.013(3) 0.045(6) 0.007(5)
Ru 0.02313(15) 0.02813(16) 0.02250(15) 0.000 0.00193(9) 0.000
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 N1 1.384(3) . ?
C1 C10 1.397(4) 5 ?
C1 C2 1.442(4) . ?
C2 C3 1.343(4) . ?
C3 C4 1.438(4) . ?
C4 N1 1.385(3) . ?
C4 C5 1.396(4) . ?
C5 C6 1.397(4) . ?
C5 C21 1.501(3) . ?
C6 N2 1.379(3) . ?
C6 C7 1.431(4) . ?
C7 C8 1.353(4) . ?
C8 C9 1.428(4) . ?
C9 N2 1.379(3) . ?
C9 C10 1.405(4) . ?
C10 C1 1.397(4) 5 ?
C10 C11 1.494(3) . ?
C11 C16 1.354(5) . ?
C11 C12 1.407(5) . ?
C12 C13 1.390(7) . ?
C13 C14 1.417(6) . ?
C14 C15 1.308(7) . ?
C15 C16 1.397(7) . ?
C21 C22 1.351(5) . ?
C21 C26 1.400(5) . ?
C22 C23 1.395(7) . ?
C23 C24 1.398(6) . ?
C24 C25 1.327(7) . ?
C25 C26 1.397(7) . ?
N1 Ru 2.043(2) . ?
N2 Ru 2.046(2) . ?
S O 1.394(4) 2 ?
S O 1.394(4) . ?
S C2S 1.761(7) 2 ?
S C2S 1.761(7) . ?
S C1S 1.900(5) 2 ?
S C1S 1.900(5) . ?
S Ru 2.3140(7) . ?
O C2S 1.148(10) 2 ?
O C1S 1.607(9) 2 ?
C1S O 1.607(9) 2 ?
C2S O 1.148(10) 2 ?
Ru N1 2.043(2) 5 ?
Ru N2 2.046(2) 5 ?
Ru S 2.3140(7) 5 ?