#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:26:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178509 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/12/4061213.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_4061213
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049237k
_journal_year                    2004
_chemical_formula_sum            'C38 H54 O2 Ru3'
_chemical_formula_weight         846.02
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.295(4)
_cell_length_b                   18.001(4)
_cell_length_c                   22.410(5)
_cell_measurement_temperature    223(2)
_cell_volume                     6977(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.611
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 c m b'
_cod_database_code               4061213
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1, -z+1/2'
'x+1/2, -y+1, z+1/2'
'-x, -y, -z'
'-x, y, z'
'-x, -y-1/2, z-1/2'
'-x, y-1/2, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
'-x+1/2, -y, z-1/2'
'-x+1/2, 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 0.57614(3) 0.74824(3) 0.39294(3) 0.0453(2) Uani 1 1 d . . .
Ru2 Ru 0.5000 0.63590(5) 0.33119(4) 0.0470(3) Uani 1 2 d S . .
C1A C 0.5387(4) 0.7487(4) 0.3055(4) 0.0534(19) Uiso 0.50 1 d P . 1
C2A C 0.5813(10) 0.7810(11) 0.2517(8) 0.044(4) Uiso 0.50 1 d P A 1
C3A C 0.5332(11) 0.7748(13) 0.1917(10) 0.085(7) Uiso 0.50 1 d P . 1
C1B C 0.5387(4) 0.7487(4) 0.3055(4) 0.0534(19) Uiso 0.50 1 d P . 2
C2B C 0.5881(13) 0.7570(12) 0.2499(11) 0.065(6) Uiso 0.50 1 d P B 2
C3B C 0.5396(10) 0.8129(12) 0.2060(9) 0.068(5) Uiso 0.50 1 d P . 2
C4 C 0.5000 0.6632(6) 0.4238(5) 0.049(3) Uani 1 2 d S . .
C5 C 0.5000 0.8330(8) 0.3815(6) 0.065(3) Uani 1 2 d S . .
C6A C 0.6404(5) 0.7473(5) 0.4853(4) 0.060(5) Uiso 0.524(16) 1 d PG . 1
C7A C 0.6812(5) 0.7034(5) 0.4407(4) 0.071(7) Uiso 0.524(16) 1 d PG . 1
C8A C 0.7017(5) 0.7524(5) 0.3915(4) 0.069(6) Uiso 0.524(16) 1 d PG . 1
C9A C 0.6735(5) 0.8266(5) 0.4056(4) 0.056(4) Uiso 0.524(16) 1 d PG . 1
C10A C 0.6356(5) 0.8235(4) 0.4636(4) 0.046(4) Uiso 0.524(16) 1 d PG . 1
C11A C 0.6078(8) 0.7181(8) 0.5452(5) 0.083(6) Uiso 0.524(16) 1 d PG . 1
C12A C 0.6997(9) 0.6194(7) 0.4449(6) 0.103(7) Uiso 0.524(16) 1 d PG . 1
C13A C 0.7457(8) 0.7297(8) 0.3341(6) 0.092(6) Uiso 0.524(16) 1 d PG . 1
C14A C 0.6823(8) 0.8966(7) 0.3660(6) 0.097(7) Uiso 0.524(16) 1 d PG . 1
C15A C 0.5970(7) 0.8894(7) 0.4965(7) 0.099(7) Uiso 0.524(16) 1 d PG . 1
C6B C 0.6373(6) 0.7697(6) 0.4806(4) 0.063(6) Uiso 0.476(16) 1 d PG . 2
C7B C 0.6725(5) 0.7058(5) 0.4515(4) 0.052(5) Uiso 0.476(16) 1 d PG . 2
C8B C 0.7035(5) 0.7302(5) 0.3943(4) 0.053(5) Uiso 0.476(16) 1 d PG . 2
C9B C 0.6876(6) 0.8092(5) 0.3881(5) 0.059(5) Uiso 0.476(16) 1 d PG . 2
C10B C 0.6466(6) 0.8337(5) 0.4414(5) 0.077(6) Uiso 0.476(16) 1 d PG . 2
C11B C 0.5970(9) 0.7698(10) 0.5423(6) 0.111(9) Uiso 0.476(16) 1 d PG . 2
C12B C 0.6762(9) 0.6258(7) 0.4768(7) 0.084(7) Uiso 0.476(16) 1 d PG . 2
C13B C 0.7461(8) 0.6808(9) 0.3483(6) 0.082(7) Uiso 0.476(16) 1 d PG . 2
C14B C 0.7102(9) 0.8586(8) 0.3343(7) 0.111(9) Uiso 0.476(16) 1 d PG . 2
C15B C 0.6181(9) 0.9136(8) 0.4542(8) 0.111(9) Uiso 0.476(16) 1 d PG . 2
C16 C 0.5171(5) 0.5558(4) 0.2529(4) 0.062(4) Uiso 0.50 1 d PG . .
C17 C 0.5704(5) 0.5333(5) 0.2958(4) 0.059(4) Uiso 0.50 1 d PG . .
C18 C 0.5295(5) 0.5095(4) 0.3458(4) 0.065(5) Uiso 0.50 1 d PG . .
C18* C 0.4509(5) 0.5173(5) 0.3337(4) 0.071(5) Uiso 0.50 1 d PG . .
C17* C 0.4433(5) 0.5460(5) 0.2763(4) 0.064(4) Uiso 0.50 1 d PG . .
C19 C 0.5357(7) 0.5851(7) 0.1929(6) 0.168(14) Uiso 0.50 1 d PG . .
C20 C 0.6555(7) 0.5344(9) 0.2894(6) 0.107(8) Uiso 0.50 1 d PG . .
C21 C 0.5635(7) 0.4809(8) 0.4018(5) 0.105(7) Uiso 0.50 1 d PG . .
C21* C 0.3868(7) 0.4985(8) 0.3748(6) 0.125(9) Uiso 0.50 1 d PG . .
C20* C 0.3696(7) 0.5630(9) 0.2456(6) 0.140(10) Uiso 0.50 1 d PG . .
O1 O 0.5000 0.6240(5) 0.4664(3) 0.060(2) Uani 1 2 d S . .
O2 O 0.5000 0.8990(5) 0.3721(5) 0.089(3) Uani 1 2 d S . .
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 C5 2.031(11) . ?
Ru1 C1A 2.063(8) . ?
Ru1 C4 2.134(9) . ?
Ru1 C8A 2.173(9) . ?
Ru1 C9A 2.215(9) . ?
Ru1 C9B 2.221(10) . ?
Ru1 C8B 2.227(9) . ?
Ru1 C10B 2.243(10) . ?
Ru1 C7B 2.254(9) . ?
Ru1 C7A 2.259(9) . ?
Ru1 C6B 2.263(10) . ?
Ru2 C4 2.132(11) . ?
Ru2 C1B 2.214(8) 10_655 ?
Ru2 C1A 2.214(8) 10_655 ?
Ru2 C1A 2.214(8) . ?
Ru2 C17* 2.257(8) 10_655 ?
Ru2 C17* 2.257(9) . ?
Ru2 C16 2.290(8) 10_655 ?
Ru2 C16 2.290(8) . ?
Ru2 C18* 2.297(9) . ?
Ru2 C18* 2.297(8) 10_655 ?
Ru2 C17 2.350(9) 10_655 ?
C1A C1A 1.340(15) 10_655 ?
C1A C2A 1.528(19) . ?
C2A C3A 1.58(3) . ?
C3A C3A 1.15(4) 10_655 ?
C2B C3B 1.64(3) . ?
C3B C3B 1.37(4) 10_655 ?
C4 O1 1.188(12) . ?
C4 Ru1 2.134(9) 10_655 ?
C5 O2 1.208(15) . ?
C5 Ru1 2.031(11) 10_655 ?
C6A C10A 1.457(5) . ?
C6A C7A 1.457(5) . ?
C6A C11A 1.548(5) . ?
C7A C8A 1.457(5) . ?
C7A C12A 1.548(5) . ?
C8A C9A 1.457(5) . ?
C8A C13A 1.548(6) . ?
C9A C10A 1.457(5) . ?
C9A C14A 1.548(5) . ?
C10A C15A 1.548(5) . ?
C6B C7B 1.456(6) . ?
C6B C10B 1.456(6) . ?
C6B C11B 1.548(6) . ?
C7B C8B 1.456(6) . ?
C7B C12B 1.548(6) . ?
C8B C9B 1.456(6) . ?
C8B C13B 1.548(6) . ?
C9B C10B 1.456(6) . ?
C9B C14B 1.548(6) . ?
C10B C15B 1.548(6) . ?
C16 C16 0.593(16) 10_655 ?
C16 C17* 0.881(12) 10_655 ?
C16 C17 1.392(5) . ?
C16 C17* 1.392(5) . ?
C16 C19 1.480(5) . ?
C16 C19 1.709(12) 10_655 ?
C16 C17 1.839(12) 10_655 ?
C16 C20* 1.969(19) 10_655 ?
C16 C18* 2.017(7) 10_655 ?
C17 C17* 0.546(8) 10_655 ?
C17 C18* 0.970(8) 10_655 ?
C17 C18 1.392(5) . ?
C17 C20 1.480(5) . ?
C17 C20* 1.620(12) 10_655 ?
C17 C16 1.839(14) 10_655 ?
C17 C21* 2.018(8) 10_655 ?
C18 C18* 0.455(12) 10_655 ?
C18 C18 1.020(17) 10_655 ?
C18 C18* 1.392(5) . ?
C18 C21 1.480(5) . ?
C18 C21* 1.599(18) 10_655 ?
C18 C17* 1.753(6) 10_655 ?
C18* C18 0.455(14) 10_655 ?
C18* C17 0.970(6) 10_655 ?
C18* C17* 1.392(5) . ?
C18* C21* 1.480(5) . ?
C18* C21 1.680(6) 10_655 ?
C18* C18* 1.697(16) 10_655 ?
C18* C16 2.017(9) 10_655 ?
C17* C17 0.546(7) 10_655 ?
C17* C16 0.881(14) 10_655 ?
C17* C20* 1.480(5) . ?
C17* C20 1.75(2) 10_655 ?
C17* C18 1.753(9) 10_655 ?
C17* C17* 1.961(15) 10_655 ?
C17* C19 2.031(9) 10_655 ?
C19 C19 1.24(2) 10_655 ?
C19 C16 1.709(11) 10_655 ?
C19 C17* 2.031(7) 10_655 ?
C20 C20* 1.190(12) 10_655 ?
C20 C17* 1.747(19) 10_655 ?
C21 C21* 1.098(16) 10_655 ?
C21 C18* 1.680(7) 10_655 ?
C21* C21 1.10(2) 10_655 ?
C21* C18 1.599(18) 10_655 ?
C21* C17 2.018(12) 10_655 ?
C20* C20 1.190(6) 10_655 ?
C20* C17 1.620(15) 10_655 ?
C20* C16 1.969(18) 10_655 ?
