#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:50:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178756 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101026.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_4101026
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja055523r
_journal_year                    2006
_chemical_formula_sum            'C31 H26 N4 O2 Ru S3'
_chemical_formula_weight         683.81
_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                 105.406(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.080(2)
_cell_length_b                   11.4124(15)
_cell_length_c                   15.735(2)
_cell_measurement_temperature    143(1)
_cell_volume                     2783.7(7)
_diffrn_ambient_temperature      143(1)
_exptl_crystal_density_diffrn    1.632
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4101026
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 0.78453(2) 0.25671(3) 0.68661(2) 0.01608(13) Uani 1 1 d . . .
S30 S 0.70987(8) 0.15447(11) 0.77383(8) 0.0230(3) Uani 1 1 d . . .
S33 S 0.87410(8) 0.09923(11) 0.69723(8) 0.0246(3) Uani 1 1 d . . .
S36 S 0.87489(8) 0.32850(11) 0.81367(8) 0.0226(3) Uani 1 1 d . . .
N2 N 0.6872(3) 0.3872(3) 0.6700(3) 0.0181(8) Uani 1 1 d . . .
N12 N 0.3246(3) 0.3464(4) 0.4683(3) 0.0205(8) Uani 1 1 d . . .
N19 N 0.6920(2) 0.1905(4) 0.5733(2) 0.0180(8) Uani 1 1 d . . .
N29 N 0.8991(3) 0.3918(5) 0.5826(4) 0.0422(13) Uani 1 1 d . . .
C1 C 0.6147(3) 0.3486(4) 0.6122(3) 0.0177(9) Uani 1 1 d . . .
C3 C 0.6610(3) 0.4848(4) 0.7094(3) 0.0191(9) Uani 1 1 d . . .
C4 C 0.7109(3) 0.5611(4) 0.7714(3) 0.0229(10) Uani 1 1 d . . .
H4 H 0.7700 0.5496 0.7931 0.030 Uiso 1 1 calc R . .
C5 C 0.6709(4) 0.6538(5) 0.8001(4) 0.0288(12) Uani 1 1 d . . .
H5 H 0.7036 0.7052 0.8415 0.038 Uiso 1 1 calc R . .
C6 C 0.5814(4) 0.6726(5) 0.7681(4) 0.0300(12) Uani 1 1 d . . .
H6 H 0.5560 0.7352 0.7896 0.040 Uiso 1 1 calc R . .
C7 C 0.5311(3) 0.5995(5) 0.7056(3) 0.0247(11) Uani 1 1 d . . .
H7 H 0.4722 0.6129 0.6840 0.033 Uiso 1 1 calc R . .
C8 C 0.5703(3) 0.5047(4) 0.6754(3) 0.0198(10) Uani 1 1 d . . .
C9 C 0.5402(3) 0.4149(4) 0.6103(3) 0.0193(10) Uani 1 1 d . . .
C10 C 0.4644(3) 0.3749(4) 0.5506(3) 0.0181(9) Uani 1 1 d . . .
C11 C 0.3736(3) 0.4183(4) 0.5331(3) 0.0205(10) Uani 1 1 d . . .
C13 C 0.3744(3) 0.2586(4) 0.4437(3) 0.0201(10) Uani 1 1 d . . .
C14 C 0.4639(3) 0.2786(4) 0.4965(3) 0.0189(10) Uani 1 1 d . . .
C15 C 0.5386(3) 0.2120(4) 0.4980(3) 0.0211(10) Uani 1 1 d . . .
C16 C 0.5441(3) 0.1130(5) 0.4451(3) 0.0233(10) Uani 1 1 d . . .
H16 H 0.4961 0.0864 0.4023 0.031 Uiso 1 1 calc R . .
C17 C 0.6224(3) 0.0575(5) 0.4588(3) 0.0266(11) Uani 1 1 d . . .
H17 H 0.6278 -0.0069 0.4245 0.035 Uiso 1 1 calc R . .
C18 C 0.6936(3) 0.0969(4) 0.5233(3) 0.0227(10) Uani 1 1 d . . .
H18 H 0.7451 0.0557 0.5321 0.030 Uiso 1 1 calc R . .
C20 C 0.6151(3) 0.2485(4) 0.5595(3) 0.0174(9) Uani 1 1 d . . .
C21 C 0.2317(3) 0.3588(5) 0.4296(3) 0.0229(10) Uani 1 1 d . . .
H21A H 0.2182 0.3372 0.3678 0.030 Uiso 1 1 calc R . .
H21B H 0.2158 0.4403 0.4329 0.030 Uiso 1 1 calc R . .
C22 C 0.1788(3) 0.2845(5) 0.4746(3) 0.0210(10) Uani 1 1 d . . .
C23 C 0.1714(3) 0.1637(5) 0.4607(4) 0.0291(12) Uani 1 1 d . . .
H23 H 0.1999 0.1278 0.4234 0.039 Uiso 1 1 calc R . .
C24 C 0.1219(4) 0.0973(5) 0.5020(4) 0.0339(13) Uani 1 1 d . . .
H24 H 0.1174 0.0169 0.4924 0.045 Uiso 1 1 calc R . .
C25 C 0.0790(4) 0.1484(6) 0.5573(4) 0.0335(13) Uani 1 1 d . . .
H25 H 0.0462 0.1028 0.5851 0.045 Uiso 1 1 calc R . .
C26 C 0.0852(4) 0.2679(6) 0.5711(4) 0.0393(15) Uani 1 1 d . . .
H26 H 0.0558 0.3033 0.6077 0.052 Uiso 1 1 calc R . .
C27 C 0.1353(4) 0.3352(5) 0.5301(4) 0.0319(13) Uani 1 1 d . . .
H27 H 0.1396 0.4156 0.5402 0.042 Uiso 1 1 calc R . .
C28 C 0.8545(3) 0.3431(4) 0.6174(3) 0.0221(10) Uani 1 1 d . . .
C31 C 0.7437(4) 0.0044(5) 0.7624(4) 0.0332(13) Uani 1 1 d . . .
H31A H 0.7309 -0.0430 0.8086 0.044 Uiso 1 1 calc R . .
H31B H 0.7103 -0.0264 0.7063 0.044 Uiso 1 1 calc R . .
C32 C 0.8381(4) -0.0074(5) 0.7675(4) 0.0344(13) Uani 1 1 d . . .
H32A H 0.8491 -0.0859 0.7496 0.046 Uiso 1 1 calc R . .
H32B H 0.8715 0.0034 0.8281 0.046 Uiso 1 1 calc R . .
C34 C 0.9750(4) 0.1485(5) 0.7737(4) 0.0367(14) Uani 1 1 d . . .
H34A H 1.0104 0.0808 0.7963 0.049 Uiso 1 1 calc R . .
H34B H 1.0064 0.1966 0.7418 0.049 Uiso 1 1 calc R . .
C35 C 0.9603(4) 0.2180(6) 0.8500(4) 0.0392(15) Uani 1 1 d . . .
H35A H 1.0136 0.2568 0.8805 0.052 Uiso 1 1 calc R . .
H35B H 0.9445 0.1649 0.8913 0.052 Uiso 1 1 calc R . .
C37 C 0.8153(4) 0.3038(5) 0.8957(3) 0.0278(12) Uani 1 1 d . . .
H37A H 0.8551 0.3096 0.9539 0.037 Uiso 1 1 calc R . .
H37B H 0.7730 0.3658 0.8906 0.037 Uiso 1 1 calc R . .
C38 C 0.7696(4) 0.1878(5) 0.8883(3) 0.0332(13) Uani 1 1 d . . .
H38A H 0.7297 0.1889 0.9250 0.044 Uiso 1 1 calc R . .
H38B H 0.8116 0.1264 0.9101 0.044 Uiso 1 1 calc R . .
O1 O 0.3457(2) 0.4991(3) 0.5677(2) 0.0274(8) Uani 1 1 d . . .
O2 O 0.3454(2) 0.1825(3) 0.3901(2) 0.0268(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
Ru1 C28 2.019(5) . ?
Ru1 N2 2.125(4) . ?
Ru1 N19 2.134(4) . ?
Ru1 S33 2.2813(13) . ?
Ru1 S36 2.2882(13) . ?
Ru1 S30 2.3584(13) . ?
S30 C31 1.820(6) . ?
S30 C38 1.842(5) . ?
S33 C34 1.833(6) . ?
S33 C32 1.837(6) . ?
S36 C37 1.822(5) . ?
S36 C35 1.840(6) . ?
N2 C1 1.348(6) . ?
N2 C3 1.393(6) . ?
N12 C11 1.381(6) . ?
N12 C13 1.399(6) . ?
N12 C21 1.462(6) . ?
N19 C18 1.331(6) . ?
N19 C20 1.368(6) . ?
N29 C28 1.152(7) . ?
C1 C9 1.410(7) . ?
C1 C20 1.413(7) . ?
C3 C4 1.392(7) . ?
C3 C8 1.432(7) . ?
C4 C5 1.375(7) . ?
C5 C6 1.408(8) . ?
C6 C7 1.376(8) . ?
C7 C8 1.398(7) . ?
C8 C9 1.439(7) . ?
C9 C10 1.403(7) . ?
C10 C14 1.388(7) . ?
C10 C11 1.498(6) . ?
C11 O1 1.215(6) . ?
C13 O2 1.214(6) . ?
C13 C14 1.476(7) . ?
C14 C15 1.416(7) . ?
C15 C20 1.412(7) . ?
C15 C16 1.421(7) . ?
C16 C17 1.374(7) . ?
C17 C18 1.387(7) . ?
C21 C22 1.506(7) . ?
C22 C27 1.382(7) . ?
C22 C23 1.396(7) . ?
C23 C24 1.381(8) . ?
C24 C25 1.374(8) . ?
C25 C26 1.380(9) . ?
C26 C27 1.390(8) . ?
C31 C32 1.505(9) . ?
C34 C35 1.510(9) . ?
C37 C38 1.504(8) . ?
