#------------------------------------------------------------------------------
#$Date: 2017-09-25 02:24:04 +0300 (Mon, 25 Sep 2017) $
#$Revision: 201214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/06/4100619.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_4100619
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042510p
_journal_year                    2005
_chemical_formula_sum            'C52 H40 N2 O6 P2 Ru3'
_chemical_formula_weight         1154.01
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.2210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.013(2)
_cell_length_b                   8.9515(5)
_cell_length_c                   18.0183(11)
_cell_measurement_temperature    243(2)
_cell_volume                     4691.4(5)
_diffrn_ambient_temperature      243(2)
_exptl_crystal_density_diffrn    1.634
_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      'C 2/c'
_cod_database_code               4100619
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.048044(5) 0.509091(15) 0.311449(9) 0.02307(6) Uani 1 1 d . . .
Ru2 Ru 0.0000 0.79846(2) 0.2500 0.02461(7) Uani 1 2 d S . .
P P 0.122752(15) 0.55842(5) 0.42765(3) 0.02519(11) Uani 1 1 d . . .
O1 O 0.06987(7) 0.21073(17) 0.26142(12) 0.0553(5) Uani 1 1 d . . .
O2 O 0.01183(5) 0.3701(2) 0.41918(10) 0.0503(4) Uani 1 1 d . . .
O3 O 0.05392(7) 1.0299(2) 0.38769(12) 0.0594(5) Uani 1 1 d . . .
C1 C 0.06119(7) 0.3216(2) 0.28127(13) 0.0329(4) Uani 1 1 d . . .
C2 C 0.02517(6) 0.4232(2) 0.37853(13) 0.0320(4) Uani 1 1 d . . .
C3 C 0.03443(7) 0.9422(2) 0.33399(14) 0.0346(4) Uani 1 1 d . . .
H1 H 0.0355(8) 0.685(3) 0.3369(16) 0.046(7) Uiso 1 1 d . . .
N1 N 0.04384(6) 0.7608(2) 0.20165(11) 0.0357(4) Uani 1 1 d . . .
C11 C 0.06125(5) 0.62098(19) 0.22175(11) 0.0215(3) Uani 1 1 d . . .
C12 C 0.08542(7) 0.5691(2) 0.18530(14) 0.0360(4) Uani 1 1 d . . .
H12A H 0.0975 0.4717 0.1986 0.043 Uiso 1 1 calc R . .
C13 C 0.09260(8) 0.6543(3) 0.13016(15) 0.0436(5) Uani 1 1 d . . .
H13A H 0.1089 0.6152 0.1055 0.052 Uiso 1 1 calc R . .
C14 C 0.07567(8) 0.7977(3) 0.11139(15) 0.0426(5) Uani 1 1 d . . .
H14A H 0.0807 0.8591 0.0747 0.051 Uiso 1 1 calc R . .
C15 C 0.05114(7) 0.8491(2) 0.14781(14) 0.0386(5) Uani 1 1 d . . .
H15A H 0.0392 0.9467 0.1354 0.046 Uiso 1 1 calc R . .
C21 C 0.12733(6) 0.6644(2) 0.51958(12) 0.0308(4) Uani 1 1 d . . .
C22 C 0.17038(8) 0.7050(3) 0.58992(15) 0.0466(6) Uani 1 1 d . . .
H22A H 0.1971 0.6806 0.5893 0.056 Uiso 1 1 calc R . .
C23 C 0.17424(9) 0.7806(3) 0.66037(17) 0.0579(7) Uani 1 1 d . . .
H23A H 0.2035 0.8057 0.7074 0.069 Uiso 1 1 calc R . .
C24 C 0.13532(9) 0.8192(3) 0.66181(16) 0.0518(6) Uani 1 1 d . . .
H24A H 0.1380 0.8714 0.7095 0.062 Uiso 1 1 calc R . .
C25 C 0.09253(9) 0.7810(3) 0.59314(15) 0.0441(5) Uani 1 1 d . . .
H25A H 0.0660 0.8073 0.5940 0.053 Uiso 1 1 calc R . .
C26 C 0.08855(7) 0.7036(2) 0.52262(14) 0.0351(4) Uani 1 1 d . . .
H26A H 0.0592 0.6773 0.4763 0.042 Uiso 1 1 calc R . .
C31 C 0.15923(6) 0.3963(2) 0.48560(12) 0.0283(4) Uani 1 1 d . . .
C32 C 0.20720(7) 0.3988(3) 0.52863(15) 0.0412(5) Uani 1 1 d . . .
H32A H 0.2223 0.4836 0.5246 0.049 Uiso 1 1 calc R . .
C33 C 0.23267(8) 0.2768(3) 0.57733(18) 0.0540(7) Uani 1 1 d . . .
H33A H 0.2649 0.2797 0.6061 0.065 Uiso 1 1 calc R . .
C34 C 0.21134(8) 0.1518(3) 0.58401(17) 0.0525(6) Uani 1 1 d . . .
H34A H 0.2289 0.0698 0.6173 0.063 Uiso 1 1 calc R . .
C35 C 0.16363(8) 0.1470(3) 0.54137(15) 0.0434(5) Uani 1 1 d . . .
H35A H 0.1488 0.0619 0.5459 0.052 Uiso 1 1 calc R . .
C36 C 0.13793(7) 0.2681(2) 0.49208(13) 0.0330(4) Uani 1 1 d . . .
H36A H 0.1057 0.2636 0.4626 0.040 Uiso 1 1 calc R . .
C41 C 0.15760(6) 0.6701(2) 0.39821(13) 0.0319(4) Uani 1 1 d . . .
C42 C 0.18101(7) 0.6064(3) 0.36191(16) 0.0456(5) Uani 1 1 d . . .
H42A H 0.1834 0.5019 0.3608 0.055 Uiso 1 1 calc R . .
C43 C 0.20095(8) 0.6953(3) 0.32725(18) 0.0588(7) Uani 1 1 d . . .
H43A H 0.2166 0.6508 0.3026 0.071 Uiso 1 1 calc R . .
C44 C 0.19793(8) 0.8484(4) 0.32875(17) 0.0610(8) Uani 1 1 d . . .
H44A H 0.2113 0.9082 0.3048 0.073 Uiso 1 1 calc R . .
C45 C 0.17528(9) 0.9141(3) 0.36524(18) 0.0594(7) Uani 1 1 d . . .
H45A H 0.1737 1.0188 0.3671 0.071 Uiso 1 1 calc R . .
C46 C 0.15492(8) 0.8259(3) 0.39917(16) 0.0447(5) Uani 1 1 d . . .
H46A H 0.1391 0.8713 0.4232 0.054 Uiso 1 1 calc R . .
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 H1 1.76(2) . ?
Ru1 C1 1.888(2) . ?
Ru1 C2 1.906(2) . ?
Ru1 C11 2.1377(17) . ?
Ru1 P 2.3495(5) . ?
Ru1 Ru1 2.8429(3) 2 ?
Ru1 Ru2 2.9546(3) . ?
Ru2 H1 1.72(2) . ?
Ru2 C3 1.866(2) . ?
Ru2 C3 1.866(2) 2 ?
Ru2 N1 2.1078(17) . ?
Ru2 N1 2.1078(17) 2 ?
Ru2 Ru1 2.9546(3) 2 ?
P C41 1.827(2) . ?
P C31 1.8421(19) . ?
P C21 1.844(2) . ?
O1 C1 1.145(2) . ?
O2 C2 1.146(2) . ?
O3 C3 1.152(3) . ?
N1 C11 1.351(2) . ?
N1 C15 1.370(3) . ?
C11 C12 1.372(3) . ?
C12 C13 1.371(3) . ?
C13 C14 1.375(3) . ?
C14 C15 1.381(3) . ?
C21 C26 1.393(3) . ?
C21 C22 1.400(3) . ?
C22 C23 1.383(3) . ?
C23 C24 1.382(4) . ?
C24 C25 1.378(3) . ?
C25 C26 1.391(3) . ?
C31 C36 1.394(3) . ?
C31 C32 1.397(3) . ?
C32 C33 1.388(3) . ?
C33 C34 1.372(4) . ?
C34 C35 1.390(3) . ?
C35 C36 1.386(3) . ?
C41 C42 1.388(3) . ?
C41 C46 1.398(3) . ?
C42 C43 1.387(3) . ?
C43 C44 1.375(4) . ?
C44 C45 1.377(4) . ?
C45 C46 1.384(3) . ?
