#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101027.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_4101027
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja055523r
_journal_year                    2006
_chemical_formula_sum            'C35 H30 Cl N7 O3.5 Ru'
_chemical_formula_weight         741.18
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.394(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8289(16)
_cell_length_b                   12.6197(16)
_cell_length_c                   13.8203(15)
_cell_measurement_temperature    143(1)
_cell_volume                     2926.5(6)
_diffrn_ambient_temperature      143(1)
_exptl_crystal_density_diffrn    1.682
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C35 H30 Cl N7 O3.50 Ru'
_cod_database_code               4101027
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.211130(18) 0.61191(3) 0.56473(2) 0.02072(11) Uani 1 1 d . . .
Cl1 Cl 0.12674(6) 0.69741(9) 0.67106(7) 0.0304(3) Uani 1 1 d . . .
O1 O 0.58313(15) 0.5668(2) 0.33951(19) 0.0253(7) Uani 1 1 d . . .
O2 O 0.58144(17) 0.8852(2) 0.4843(2) 0.0299(7) Uani 1 1 d . . .
C1 C 0.3592(2) 0.6150(3) 0.4860(3) 0.0142(8) Uani 1 1 d . . .
N2 N 0.29889(17) 0.5479(3) 0.4876(2) 0.0176(7) Uani 1 1 d . . .
C3 C 0.3210(2) 0.4625(3) 0.4356(2) 0.0165(9) Uani 1 1 d . . .
C4 C 0.2794(2) 0.3697(3) 0.4155(3) 0.0227(10) Uani 1 1 d . . .
H4 H 0.2289 0.3589 0.4367 0.030 Uiso 1 1 calc R . .
C5 C 0.3155(2) 0.2947(3) 0.3634(3) 0.0247(10) Uani 1 1 d . . .
H5 H 0.2888 0.2313 0.3496 0.033 Uiso 1 1 calc R . .
C6 C 0.3894(2) 0.3088(3) 0.3303(3) 0.0242(10) Uani 1 1 d . . .
H6 H 0.4118 0.2552 0.2951 0.032 Uiso 1 1 calc R . .
C7 C 0.4304(2) 0.4007(3) 0.3486(3) 0.0196(9) Uani 1 1 d . . .
H7 H 0.4804 0.4105 0.3256 0.026 Uiso 1 1 calc R . .
C8 C 0.3967(2) 0.4785(3) 0.4014(3) 0.0195(9) Uani 1 1 d . . .
C9 C 0.4212(2) 0.5806(3) 0.4337(3) 0.0198(9) Uani 1 1 d . . .
C10 C 0.4848(2) 0.6491(3) 0.4306(2) 0.0175(9) Uani 1 1 d . . .
C11 C 0.5600(2) 0.6399(3) 0.3838(3) 0.0219(9) Uani 1 1 d . . .
N12 N 0.59948(18) 0.7325(3) 0.4017(2) 0.0229(8) Uani 1 1 d . . .
C13 C 0.5579(2) 0.8000(3) 0.4590(3) 0.0237(10) Uani 1 1 d . . .
C14 C 0.4848(2) 0.7450(3) 0.4759(3) 0.0197(9) Uani 1 1 d . . .
C15 C 0.4229(2) 0.7804(3) 0.5316(3) 0.0203(9) Uani 1 1 d . . .
C16 C 0.4183(3) 0.8746(3) 0.5800(3) 0.0263(10) Uani 1 1 d . . .
H16 H 0.4597 0.9235 0.5795 0.035 Uiso 1 1 calc R . .
C17 C 0.3541(2) 0.8957(4) 0.6278(3) 0.0266(10) Uani 1 1 d . . .
H17 H 0.3511 0.9584 0.6627 0.035 Uiso 1 1 calc R . .
C18 C 0.2921(3) 0.8237(4) 0.6251(3) 0.0282(11) Uani 1 1 d . . .
H18 H 0.2472 0.8406 0.6572 0.037 Uiso 1 1 calc R . .
N19 N 0.29348(17) 0.7332(3) 0.5796(2) 0.0201(7) Uani 1 1 d . . .
C20 C 0.3595(2) 0.7133(3) 0.5335(3) 0.0202(9) Uani 1 1 d . . .
C21 C 0.6788(2) 0.7557(4) 0.3751(3) 0.0283(10) Uani 1 1 d . . .
H21A H 0.7037 0.6901 0.3569 0.038 Uiso 1 1 calc R . .
H21B H 0.7098 0.7836 0.4315 0.038 Uiso 1 1 calc R . .
C22 C 0.6820(2) 0.8321(3) 0.2945(3) 0.0244(10) Uani 1 1 d . . .
C23 C 0.6177(3) 0.8574(4) 0.2330(3) 0.0301(10) Uani 1 1 d . . .
H23 H 0.5689 0.8249 0.2404 0.040 Uiso 1 1 calc R . .
C24 C 0.6240(3) 0.9296(4) 0.1608(3) 0.0332(11) Uani 1 1 d . . .
H24 H 0.5790 0.9481 0.1211 0.044 Uiso 1 1 calc R . .
C25 C 0.6943(3) 0.9745(4) 0.1465(3) 0.0419(13) Uani 1 1 d . . .
H25 H 0.6986 1.0222 0.0959 0.056 Uiso 1 1 calc R . .
C26 C 0.7589(3) 0.9497(5) 0.2062(4) 0.0521(15) Uani 1 1 d . . .
H26 H 0.8077 0.9814 0.1975 0.069 Uiso 1 1 calc R . .
C27 C 0.7524(3) 0.8783(4) 0.2793(4) 0.0420(13) Uani 1 1 d . . .
H27 H 0.7974 0.8610 0.3195 0.056 Uiso 1 1 calc R . .
C28 C 0.1627(2) 0.6733(4) 0.4583(3) 0.0278(10) Uani 1 1 d . . .
O29 O 0.13360(19) 0.7155(3) 0.3925(2) 0.0466(9) Uani 1 1 d . . .
N30 N 0.26322(18) 0.5348(3) 0.6893(2) 0.0217(8) Uani 1 1 d . . .
H30A H 0.3061 0.4975 0.6742 0.029 Uiso 1 1 calc R . .
H30B H 0.2790 0.5828 0.7349 0.029 Uiso 1 1 calc R . .
C31 C 0.2038(2) 0.4639(4) 0.7260(3) 0.0282(10) Uani 1 1 d . . .
H31A H 0.1729 0.5023 0.7709 0.038 Uiso 1 1 calc R . .
H31B H 0.2305 0.4059 0.7611 0.038 Uiso 1 1 calc R . .
C32 C 0.1496(2) 0.4209(4) 0.6462(3) 0.0246(10) Uani 1 1 d . . .
C33 C 0.1065(3) 0.3316(4) 0.6553(3) 0.0349(11) Uani 1 1 d . . .
H33 H 0.1122 0.2927 0.7125 0.046 Uiso 1 1 calc R . .
C34 C 0.0553(3) 0.2990(4) 0.5818(4) 0.0377(12) Uani 1 1 d . . .
H34 H 0.0251 0.2379 0.5877 0.050 Uiso 1 1 calc R . .
C35 C 0.0486(3) 0.3569(4) 0.4990(3) 0.0365(12) Uani 1 1 d . . .
H35 H 0.0146 0.3349 0.4467 0.049 Uiso 1 1 calc R . .
C36 C 0.0917(2) 0.4471(4) 0.4926(3) 0.0278(10) Uani 1 1 d . . .
H36 H 0.0858 0.4875 0.4362 0.037 Uiso 1 1 calc R . .
N37 N 0.14180(17) 0.4787(3) 0.5649(2) 0.0228(8) Uani 1 1 d . . .
C38 C 0.0000 0.8813(10) 0.7500 0.197(11) Uani 0.867(16) 2 d SPDU . .
C39 C 0.0000 0.9965(10) 0.7500 0.133(7) Uani 0.867(16) 2 d SPDU . .
N40 N 0.0000 1.0878(10) 0.7500 0.220(11) Uani 0.867(16) 2 d SPDU . .
C41 C 0.1099(11) 0.9404(11) 0.5135(11) 0.145(7) Uani 0.595(9) 1 d PDU . .
C42 C 0.1350(8) 1.0459(9) 0.4864(9) 0.086(4) Uani 0.595(9) 1 d PDU . .
N43 N 0.1537(9) 1.1284(10) 0.4599(10) 0.132(6) Uani 0.595(9) 1 d PDU . .
O3 O 0.0000 0.5361(5) 0.7500 0.0687(17) Uani 1 2 d S . .
H38A H -0.0534 0.8545 0.7450 0.220 Uiso 0.43 1 d P . .
H38B H 0.0267 0.8545 0.8086 0.220 Uiso 0.43 1 d P . .
H38C H 0.0267 0.8545 0.6964 0.220 Uiso 0.43 1 d P . .
H41A H 0.0554 0.9416 0.5326 0.160 Uiso 0.60 1 d P . .
H41B H 0.1427 0.9129 0.5669 0.160 Uiso 0.60 1 d P . .
H41C H 0.1110 0.8921 0.4602 0.160 Uiso 0.60 1 d P . .
H3A H 0.0377 0.5785 0.7265 0.160 Uiso 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 1.802(4) . ?
Ru1 N37 2.046(3) . ?
Ru1 N2 2.052(3) . ?
Ru1 N19 2.065(3) . ?
Ru1 N30 2.109(3) . ?
Ru1 Cl1 2.3792(10) . ?
O1 C11 1.190(5) . ?
O2 C13 1.190(5) . ?
C1 N2 1.324(5) . ?
C1 C9 1.383(5) . ?
C1 C20 1.404(5) . ?
N2 C3 1.363(5) . ?
C3 C4 1.382(5) . ?
C3 C8 1.406(5) . ?
C4 C5 1.360(5) . ?
C5 C6 1.370(5) . ?
C6 C7 1.363(6) . ?
C7 C8 1.373(5) . ?
C8 C9 1.414(6) . ?
C9 C10 1.379(5) . ?
C10 C14 1.363(5) . ?
C10 C11 1.470(5) . ?
C11 N12 1.358(5) . ?
N12 C13 1.388(5) . ?
N12 C21 1.442(5) . ?
C13 C14 1.446(6) . ?
C14 C15 1.414(5) . ?
C15 C20 1.363(6) . ?
C15 C16 1.368(6) . ?
C16 C17 1.337(6) . ?
C17 C18 1.382(6) . ?
C18 N19 1.305(5) . ?
N19 C20 1.346(5) . ?
C21 C22 1.478(6) . ?
C22 C27 1.351(6) . ?
C22 C23 1.362(6) . ?
C23 C24 1.362(6) . ?
C24 C25 1.340(6) . ?
C25 C26 1.349(7) . ?
C26 C27 1.365(7) . ?
C28 O29 1.132(5) . ?
N30 C31 1.461(5) . ?
C31 C32 1.479(6) . ?
C32 N37 1.338(5) . ?
C32 C33 1.351(6) . ?
C33 C34 1.345(6) . ?
C34 C35 1.356(6) . ?
C35 C36 1.356(6) . ?
C36 N37 1.318(5) . ?
C38 C39 1.454(5) . ?
C39 N40 1.151(5) . ?
C41 C42 1.454(5) . ?
C42 N43 1.155(5) . ?
