#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:30:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178515 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061888.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_4061888
_publ_section_title
;
Synthesis. Crystallization from a  CH₂Cl₂/
hexanes solution
at room temperature by slow liquid-liquid difussion.
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C43 H26 O5 Ru2'
_chemical_formula_sum            'C43 H26 O5 Ru2'
_chemical_formula_weight         824.78
_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                 93.7020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6274(3)
_cell_length_b                   12.0685(3)
_cell_length_c                   16.1909(3)
_cell_measurement_temperature    200(2)
_cell_volume                     3437.21(12)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.594
_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               4061888
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
C1 C 0.2905(3) -0.0630(4) 0.2992(3) 0.0294(12) Uani 1 1 d . . .
C2 C 0.3222(3) -0.1733(4) 0.2865(3) 0.0324(12) Uani 1 1 d . . .
C3 C 0.3005(3) -0.2439(5) 0.3521(3) 0.0329(12) Uani 1 1 d . . .
C4 C 0.2545(3) -0.1793(4) 0.4033(3) 0.0338(13) Uani 1 1 d . . .
H4 H 0.2312 -0.2057 0.4493 0.041 Uiso 1 1 calc R . .
C5 C 0.2496(3) -0.0687(4) 0.3736(3) 0.0286(11) Uani 1 1 d . . .
C6 C 0.2992(3) 0.0347(5) 0.2454(3) 0.0332(12) Uani 1 1 d . . .
C7 C 0.3648(3) 0.0402(5) 0.2014(4) 0.0400(14) Uani 1 1 d . . .
H7 H 0.4024 -0.0131 0.2116 0.048 Uiso 1 1 calc R . .
C8 C 0.3760(3) 0.1218(5) 0.1433(4) 0.0448(15) Uani 1 1 d . . .
H8 H 0.4203 0.1242 0.1152 0.054 Uiso 1 1 calc R . .
C9 C 0.3192(4) 0.1995(5) 0.1284(4) 0.0506(16) Uani 1 1 d . . .
H9 H 0.3236 0.2529 0.0875 0.061 Uiso 1 1 calc R . .
C10 C 0.2556(3) 0.1978(5) 0.1746(4) 0.0439(15) Uani 1 1 d . . .
H10 H 0.2192 0.2529 0.1650 0.053 Uiso 1 1 calc R . .
C11 C 0.2431(3) 0.1175(5) 0.2352(3) 0.0364(13) Uani 1 1 d . . .
C12 C 0.1757(3) 0.1344(4) 0.2873(3) 0.0342(13) Uani 1 1 d . . .
C13 C 0.1278(3) 0.2329(5) 0.2599(4) 0.0431(14) Uani 1 1 d . . .
H13A H 0.1239 0.2366 0.2005 0.065 Uiso 1 1 calc R . .
H13B H 0.1510 0.2995 0.2819 0.065 Uiso 1 1 calc R . .
H13C H 0.0779 0.2253 0.2798 0.065 Uiso 1 1 calc R . .
C14 C 0.1853(3) 0.1208(4) 0.3777(3) 0.0319(12) Uani 1 1 d . . .
C15 C 0.1624(3) 0.2116(5) 0.4286(4) 0.0368(13) Uani 1 1 d . . .
C16 C 0.1402(3) 0.2893(5) 0.4645(4) 0.0425(14) Uani 1 1 d . . .
C17 C 0.1106(4) 0.3848(5) 0.5084(4) 0.0559(18) Uani 1 1 d . . .
H17A H 0.0927 0.4398 0.4690 0.084 Uiso 1 1 calc R . .
H17B H 0.1504 0.4158 0.5446 0.084 Uiso 1 1 calc R . .
H17C H 0.0695 0.3614 0.5403 0.084 Uiso 1 1 calc R . .
C18 C 0.2097(3) 0.0196(4) 0.4164(3) 0.0334(13) Uani 1 1 d . . .
C19 C 0.2141(3) 0.0097(4) 0.5086(3) 0.0310(12) Uani 1 1 d . . .
C20 C 0.2841(3) -0.0167(4) 0.5507(4) 0.0358(13) Uani 1 1 d . . .
H20 H 0.3262 -0.0304 0.5204 0.043 Uiso 1 1 calc R . .
C21 C 0.2915(4) -0.0228(5) 0.6355(4) 0.0433(15) Uani 1 1 d . . .
H21 H 0.3382 -0.0409 0.6620 0.052 Uiso 1 1 calc R . .
C22 C 0.2293(4) -0.0021(4) 0.6818(4) 0.0413(15) Uani 1 1 d . . .
H22 H 0.2345 -0.0047 0.7393 0.050 Uiso 1 1 calc R . .
C23 C 0.1597(3) 0.0224(5) 0.6418(4) 0.0415(15) Uani 1 1 d . . .
H23 H 0.1176 0.0343 0.6724 0.050 Uiso 1 1 calc R . .
C24 C 0.1523(3) 0.0294(5) 0.5560(4) 0.0353(13) Uani 1 1 d . . .
H24 H 0.1054 0.0474 0.5298 0.042 Uiso 1 1 calc R . .
C25 C 0.3684(3) -0.2057(4) 0.2221(4) 0.0347(13) Uani 1 1 d . . .
C26 C 0.4094(3) -0.2367(5) 0.1707(4) 0.0376(13) Uani 1 1 d . . .
C27 C 0.4565(3) -0.2793(4) 0.1084(4) 0.0360(13) Uani 1 1 d . . .
C28 C 0.4369(3) -0.2611(6) 0.0248(4) 0.0500(16) Uani 1 1 d . . .
H28 H 0.3946 -0.2182 0.0086 0.060 Uiso 1 1 calc R . .
C29 C 0.4807(3) -0.3072(5) -0.0337(4) 0.0502(17) Uani 1 1 d . . .
H29 H 0.4663 -0.2976 -0.0895 0.060 Uiso 1 1 calc R . .
C30 C 0.5447(3) -0.3665(5) -0.0118(4) 0.0469(15) Uani 1 1 d . . .
H30 H 0.5740 -0.3962 -0.0521 0.056 Uiso 1 1 calc R . .
C31 C 0.5652(4) -0.3816(6) 0.0705(4) 0.0569(18) Uani 1 1 d . . .
H31 H 0.6091 -0.4211 0.0859 0.068 Uiso 1 1 calc R . .
C32 C 0.5219(4) -0.3393(5) 0.1304(4) 0.0496(16) Uani 1 1 d . . .
H32 H 0.5364 -0.3509 0.1860 0.060 Uiso 1 1 calc R . .
C33 C 0.3222(3) -0.3610(4) 0.3683(3) 0.0312(12) Uani 1 1 d . . .
C34 C 0.3883(3) -0.4060(5) 0.3421(4) 0.0422(14) Uani 1 1 d . . .
H34 H 0.4193 -0.3634 0.3102 0.051 Uiso 1 1 calc R . .
C35 C 0.4096(4) -0.5133(5) 0.3623(4) 0.0582(19) Uani 1 1 d . . .
H35 H 0.4545 -0.5418 0.3439 0.070 Uiso 1 1 calc R . .
C36 C 0.3650(4) -0.5786(6) 0.4093(5) 0.065(2) Uani 1 1 d . . .
H36 H 0.3788 -0.6513 0.4220 0.078 Uiso 1 1 calc R . .
C37 C 0.2998(4) -0.5341(6) 0.4372(4) 0.0578(18) Uani 1 1 d . . .
H37 H 0.2700 -0.5764 0.4706 0.069 Uiso 1 1 calc R . .
C38 C 0.2777(3) -0.4276(5) 0.4163(4) 0.0405(14) Uani 1 1 d . . .
H38 H 0.2325 -0.3998 0.4345 0.049 Uiso 1 1 calc R . .
C39 C 0.1761(3) -0.1801(5) 0.1616(4) 0.0414(15) Uani 1 1 d . . .
C40 C 0.1262(3) -0.2999(5) 0.2851(4) 0.0384(14) Uani 1 1 d . . .
C41 C 0.0545(3) -0.0476(5) 0.2236(4) 0.0429(14) Uani 1 1 d . . .
C42 C 0.0264(3) 0.0899(5) 0.3657(4) 0.0403(14) Uani 1 1 d . . .
C43 C 0.0589(3) -0.1281(5) 0.3909(4) 0.0416(14) Uani 1 1 d . . .
O39 O 0.1690(3) -0.1809(4) 0.0909(3) 0.0646(14) Uani 1 1 d . . .
O40 O 0.0871(3) -0.3745(4) 0.2949(3) 0.0551(12) Uani 1 1 d . . .
O41 O 0.0216(3) -0.0615(4) 0.1627(3) 0.0639(13) Uani 1 1 d . . .
O42 O -0.0211(2) 0.1454(4) 0.3871(3) 0.0511(11) Uani 1 1 d . . .
O43 O 0.0319(3) -0.1954(4) 0.4281(3) 0.0637(13) Uani 1 1 d . . .
Ru1 Ru 0.19489(2) -0.18402(3) 0.27716(3) 0.03066(18) Uani 1 1 d . . .
Ru2 Ru 0.10261(2) -0.00813(3) 0.33100(3) 0.03211(19) 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
C1 C5 1.445(7) . ?
C1 C2 1.463(7) . ?
C1 C6 1.481(8) . ?
C1 Ru1 2.242(5) . ?
C2 C25 1.419(8) . ?
C2 C3 1.433(7) . ?
C2 Ru1 2.244(5) . ?
C3 C4 1.429(7) . ?
C3 C33 1.482(7) . ?
C3 Ru1 2.273(5) . ?
C4 C5 1.420(7) . ?
C4 Ru1 2.236(5) . ?
C4 H4 0.9300 . ?
C5 C18 1.474(7) . ?
C5 Ru1 2.260(5) . ?
C6 C7 1.399(7) . ?
C6 C11 1.407(8) . ?
C7 C8 1.384(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.406(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.515(7) . ?
C12 C14 1.471(8) . ?
C12 C13 1.509(7) . ?
C12 Ru2 2.288(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C18 1.426(7) . ?
C14 C15 1.444(8) . ?
C14 Ru2 2.231(5) . ?
C15 C16 1.183(8) . ?
C16 C17 1.467(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.495(8) . ?
C18 Ru2 2.291(6) . ?
C19 C24 1.393(7) . ?
C19 C20 1.407(8) . ?
C20 C21 1.373(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.197(7) . ?
C26 C27 1.442(7) . ?
C27 C32 1.389(8) . ?
C27 C28 1.393(8) . ?
C28 C29 1.379(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.363(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.371(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.379(7) . ?
C33 C38 1.394(7) . ?
C34 C35 1.381(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.370(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.379(8) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 O39 1.144(7) . ?
C39 Ru1 1.880(7) . ?
C40 O40 1.151(7) . ?
C40 Ru1 1.860(6) . ?
C41 O41 1.125(7) . ?
C41 Ru2 1.944(7) . ?
C42 O42 1.144(7) . ?
C42 Ru2 1.902(6) . ?
C43 O43 1.134(7) . ?
C43 Ru2 1.931(6) . ?
Ru1 Ru2 2.8451(6) . ?
