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#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/01/4100186.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_4100186
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051576x
_journal_year                    2005
_chemical_formula_moiety         'C37 H26 O2 Ru1'
_chemical_formula_sum            'C37 H26 O2 Ru'
_chemical_formula_weight         603.65
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.8174(16)
_cell_length_b                   20.133(5)
_cell_length_c                   20.818(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5791.3(17)
_exptl_crystal_density_diffrn    1.385
_cod_database_code               4100186
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C17 C 0.0218(4) -0.0978(2) 0.67465(19) 0.0819(14) Uani 1 d . . .
H17 H -0.0018 -0.1402 0.6665 0.098 Uiso 1 calc R . .
H1 H 0.3383(18) 0.0756(13) 0.7059(13) 0.041(8) Uiso 1 d . . .
C1 C 0.3259(3) 0.1090(3) 0.6136(3) 0.1044(19) Uani 1 d . . .
C2 C 0.3890(3) 0.1807(3) 0.7044(3) 0.110(2) Uani 1 d . . .
C3 C 0.1505(2) 0.20925(14) 0.69400(16) 0.0383(7) Uani 1 d . . .
C4 C 0.1794(2) 0.19247(15) 0.75826(16) 0.0401(8) Uani 1 d . . .
C5 C 0.1648(2) 0.12288(14) 0.76695(15) 0.0383(8) Uani 1 d . . .
C6 C 0.1280(2) 0.09639(15) 0.70812(15) 0.0394(8) Uani 1 d . . .
C7 C 0.1168(2) 0.15032(15) 0.66337(16) 0.0408(8) Uani 1 d . . .
C8 C 0.0661(2) 0.14636(16) 0.60122(16) 0.0428(8) Uani 1 d . . .
C9 C -0.0097(2) 0.19021(18) 0.58948(18) 0.0552(10) Uani 1 d . . .
H9 H -0.0249 0.2227 0.6196 0.066 Uiso 1 calc R . .
C10 C -0.0625(3) 0.1859(2) 0.5334(2) 0.0698(12) Uani 1 d . . .
H10 H -0.1133 0.2153 0.5262 0.084 Uiso 1 calc R . .
C11 C -0.0412(3) 0.1393(2) 0.4890(2) 0.0723(11) Uani 1 d . . .
H11 H -0.0768 0.1371 0.4512 0.087 Uiso 1 calc R . .
C12 C 0.0327(3) 0.0953(2) 0.49947(18) 0.0639(10) Uani 1 d . . .
H12 H 0.047 0.0632 0.4688 0.077 Uiso 1 calc R . .
C13 C 0.0860(2) 0.09873(17) 0.55556(17) 0.0526(9) Uani 1 d . . .
H13 H 0.1358 0.0685 0.5626 0.063 Uiso 1 calc R . .
C14 C 0.0930(2) 0.02772(15) 0.69676(16) 0.0422(8) Uani 1 d . . .
C15 C -0.0047(3) 0.01733(17) 0.68764(18) 0.0575(9) Uani 1 d . . .
H15 H -0.0469 0.0533 0.6888 0.069 Uiso 1 calc R . .
C16 C -0.0405(3) -0.0453(2) 0.67687(19) 0.0739(12) Uani 1 d . . .
H16 H -0.1066 -0.0519 0.6711 0.089 Uiso 1 calc R . .
C18 C 0.1175(4) -0.0885(2) 0.6841(2) 0.0791(12) Uani 1 d . . .
H18 H 0.1592 -0.1247 0.683 0.095 Uiso 1 calc R . .
C19 C 0.1540(3) -0.02571(17) 0.69561(19) 0.0620(10) Uani 1 d . . .
H19 H 0.2199 -0.0198 0.7025 0.074 Uiso 1 calc R . .
C20 C 0.1769(2) 0.08521(15) 0.82747(15) 0.0403(8) Uani 1 d . . .
C21 C 0.1015(3) 0.04839(17) 0.85142(18) 0.0587(10) Uani 1 d . . .
H21 H 0.0433 0.0471 0.8291 0.07 Uiso 1 calc R . .
C22 C 0.1105(3) 0.0134(2) 0.9079(2) 0.0754(13) Uani 1 d . . .
H22 H 0.0588 -0.0116 0.9232 0.091 Uiso 1 calc R . .
C23 C 0.1955(4) 0.0155(2) 0.9415(2) 0.0728(12) Uani 1 d . . .
H23 H 0.2021 -0.0083 0.9795 0.087 Uiso 1 calc R . .
C24 C 0.2705(3) 0.05271(19) 0.91896(19) 0.0659(10) Uani 1 d . . .
H24 H 0.3282 0.0548 0.9419 0.079 Uiso 1 calc R . .
C25 C 0.2613(2) 0.08687(18) 0.86284(17) 0.0535(9) Uani 1 d . . .
H25 H 0.3132 0.1119 0.848 0.064 Uiso 1 calc R . .
C26 C 0.2069(2) 0.23991(14) 0.80994(17) 0.0414(7) Uani 1 d . . .
C27 C 0.1600(3) 0.23751(17) 0.86856(18) 0.0519(9) Uani 1 d . . .
H27 H 0.1132 0.2052 0.8759 0.062 Uiso 1 calc R . .
C28 C 0.1818(3) 0.2825(2) 0.9162(2) 0.0679(11) Uani 1 d . . .
H28 H 0.1501 0.2801 0.9555 0.082 Uiso 1 calc R . .
C29 C 0.2490(3) 0.3303(2) 0.9061(2) 0.0774(13) Uani 1 d . . .
H29 H 0.2628 0.3608 0.9383 0.093 Uiso 1 calc R . .
C30 C 0.2965(3) 0.3338(2) 0.8489(2) 0.0774(13) Uani 1 d . . .
H30 H 0.3428 0.3666 0.8421 0.093 Uiso 1 calc R . .
C31 C 0.2758(3) 0.28853(16) 0.80072(19) 0.0610(10) Uani 1 d . . .
H31 H 0.3087 0.2909 0.7618 0.073 Uiso 1 calc R . .
C32 C 0.1476(2) 0.27581(16) 0.66348(16) 0.0439(8) Uani 1 d . . .
C33 C 0.0984(3) 0.32687(17) 0.69193(19) 0.0580(9) Uani 1 d . . .
H33 H 0.0702 0.3205 0.732 0.07 Uiso 1 calc R . .
C34 C 0.0899(3) 0.38776(19) 0.6619(2) 0.0747(12) Uani 1 d . . .
H34 H 0.057 0.4223 0.6821 0.09 Uiso 1 calc R . .
C35 C 0.1298(3) 0.3971(2) 0.6029(2) 0.0768(13) Uani 1 d . . .
H35 H 0.123 0.4379 0.5823 0.092 Uiso 1 calc R . .
C36 C 0.1796(3) 0.3470(2) 0.5737(2) 0.0719(12) Uani 1 d . . .
H36 H 0.2072 0.3538 0.5334 0.086 Uiso 1 calc R . .
C37 C 0.1891(3) 0.28690(19) 0.60357(19) 0.0594(10) Uani 1 d . . .
H37 H 0.2236 0.253 0.5836 0.071 Uiso 1 calc R . .
O1 O 0.3569(3) 0.0920(3) 0.5653(2) 0.191(3) Uani 1 d . . .
O2 O 0.4565(3) 0.2077(3) 0.7152(3) 0.201(3) Uani 1 d . . .
Ru1 Ru 0.276730(18) 0.137312(14) 0.688606(13) 0.04543(9) Uani 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
C17 C18 1.350(6) . ?
C17 C16 1.363(6) . ?
C17 H17 0.93 . ?
C1 O1 1.145(5) . ?
C1 Ru1 1.795(5) . ?
C2 O2 1.103(5) . ?
C2 Ru1 1.811(5) . ?
C3 C7 1.425(4) . ?
C3 C4 1.436(4) . ?
C3 C32 1.484(4) . ?
C3 Ru1 2.270(3) . ?
C4 C5 1.427(4) . ?
C4 C26 1.488(4) . ?
C4 Ru1 2.268(3) . ?
C5 C6 1.429(4) . ?
C5 C20 1.480(4) . ?
C5 Ru1 2.267(3) . ?
C6 C7 1.439(4) . ?
C6 C14 1.484(4) . ?
C6 Ru1 2.251(3) . ?
C7 C8 1.474(4) . ?
C7 Ru1 2.286(3) . ?
C8 C13 1.378(4) . ?
C8 C9 1.391(4) . ?
C9 C10 1.379(5) . ?
C9 H9 0.93 . ?
C10 C11 1.349(5) . ?
C10 H10 0.93 . ?
C11 C12 1.369(5) . ?
C11 H11 0.93 . ?
C12 C13 1.382(5) . ?
C12 H12 0.93 . ?
C13 H13 0.93 . ?
C14 C19 1.366(4) . ?
C14 C15 1.379(4) . ?
C15 C16 1.374(5) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C18 C19 1.381(5) . ?
C18 H18 0.93 . ?
C19 H19 0.93 . ?
C20 C21 1.373(4) . ?
C20 C25 1.379(4) . ?
C21 C22 1.376(5) . ?
C21 H21 0.93 . ?
C22 C23 1.369(5) . ?
C22 H22 0.93 . ?
C23 C24 1.362(5) . ?
C23 H23 0.93 . ?
C24 C25 1.362(5) . ?
C24 H24 0.93 . ?
C25 H25 0.93 . ?
C26 C31 1.379(4) . ?
C26 C27 1.383(5) . ?
C27 C28 1.376(5) . ?
C27 H27 0.93 . ?
C28 C29 1.354(6) . ?
C28 H28 0.93 . ?
C29 C30 1.362(6) . ?
C29 H29 0.93 . ?
C30 C31 1.384(5) . ?
C30 H30 0.93 . ?
C31 H31 0.93 . ?
C32 C33 1.368(4) . ?
C32 C37 1.391(5) . ?
C33 C34 1.381(5) . ?
C33 H33 0.93 . ?
C34 C35 1.361(6) . ?
C34 H34 0.93 . ?
C35 C36 1.364(5) . ?
C35 H35 0.93 . ?
C36 C37 1.368(5) . ?
C36 H36 0.93 . ?
C37 H37 0.93 . ?
Ru1 H1 1.55(3) . ?
