#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060589.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_4060589
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050684p
_journal_year                    2006
_chemical_formula_sum            'C32.5 H31 Cl N2 O4 Ru3'
_chemical_formula_weight         852.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.156(5)
_cell_angle_beta                 108.847(6)
_cell_angle_gamma                92.507(6)
_cell_formula_units_Z            2
_cell_length_a                   9.315(3)
_cell_length_b                   12.751(5)
_cell_length_c                   14.097(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1570.1(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      ?
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C32.50 H31 Cl N2 O4 Ru3'
_cod_database_code               4060589
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.14280(4) 0.82671(3) 0.50650(2) 0.02996(10) Uani 1 1 d . . .
Ru2 Ru -0.06363(4) 0.76810(3) 0.29130(3) 0.03075(10) Uani 1 1 d . . .
Ru3 Ru 0.16792(4) 0.76284(3) 0.18472(2) 0.03347(10) Uani 1 1 d . . .
C1 C -0.0124(6) 0.8262(4) 0.5619(4) 0.0421(11) Uani 1 1 d . . .
O1 O -0.1024(4) 0.8307(3) 0.6004(3) 0.0674(11) Uani 1 1 d . . .
C2 C -0.2415(6) 0.7403(4) 0.3211(4) 0.0457(11) Uani 1 1 d . . .
O2 O -0.3476(5) 0.7215(4) 0.3414(4) 0.0826(13) Uani 1 1 d . . .
C3 C -0.1200(6) 0.8958(4) 0.2330(4) 0.0472(12) Uani 1 1 d . . .
O3 O -0.1510(6) 0.9732(3) 0.2013(3) 0.0870(15) Uani 1 1 d . . .
C4 C 0.2617(5) 0.6487(4) 0.2419(3) 0.0410(11) Uani 1 1 d . . .
O4 O 0.3281(4) 0.5805(3) 0.2761(3) 0.0627(10) Uani 1 1 d . . .
N1 N 0.1157(4) 0.6645(3) 0.4576(2) 0.0289(7) Uani 1 1 d . . .
N2 N -0.0388(4) 0.6785(3) 0.1028(2) 0.0346(8) Uani 1 1 d . . .
C5 C 0.3848(5) 0.8144(4) 0.5894(3) 0.0385(10) Uani 1 1 d . . .
C6 C 0.3266(5) 0.8903(4) 0.6448(4) 0.0468(12) Uani 1 1 d . . .
H6 H 0.3197 0.8855 0.7086 0.056 Uiso 1 1 calc R . .
C7 C 0.2803(6) 0.9755(4) 0.5869(4) 0.0538(13) Uani 1 1 d . . .
H7 H 0.2374 1.0354 0.6058 0.065 Uiso 1 1 calc R . .
C8 C 0.3109(5) 0.9526(4) 0.4971(4) 0.0504(13) Uani 1 1 d . . .
H8 H 0.2922 0.9950 0.4454 0.061 Uiso 1 1 calc R . .
C9 C 0.3748(5) 0.8549(4) 0.4970(4) 0.0432(11) Uani 1 1 d . . .
H9 H 0.4056 0.8220 0.4455 0.052 Uiso 1 1 calc R . .
C10 C 0.4392(5) 0.7088(4) 0.6209(3) 0.0444(11) Uani 1 1 d . . .
C11 C 0.3048(5) 0.6319(4) 0.6172(3) 0.0415(11) Uani 1 1 d . . .
H11A H 0.3455 0.5711 0.6494 0.050 Uiso 1 1 calc R . .
H11B H 0.2487 0.6668 0.6569 0.050 Uiso 1 1 calc R . .
C12 C 0.1951(5) 0.5928(3) 0.5136(3) 0.0316(9) Uani 1 1 d . . .
C13 C 0.1757(5) 0.4878(3) 0.4753(3) 0.0377(10) Uani 1 1 d . . .
H13 H 0.2304 0.4386 0.5134 0.045 Uiso 1 1 calc R . .
C14 C 0.0744(5) 0.4558(3) 0.3798(4) 0.0419(11) Uani 1 1 d . . .
H14 H 0.0586 0.3846 0.3536 0.050 Uiso 1 1 calc R . .
C15 C -0.0029(5) 0.5293(3) 0.3233(3) 0.0386(10) Uani 1 1 d . . .
H15 H -0.0709 0.5077 0.2587 0.046 Uiso 1 1 calc R . .
C16 C 0.0198(4) 0.6360(3) 0.3620(3) 0.0291(9) Uani 1 1 d . . .
C17 C 0.5492(7) 0.7279(5) 0.7315(4) 0.081(2) Uani 1 1 d . . .
H17A H 0.6341 0.7758 0.7358 0.121 Uiso 1 1 calc R . .
H17B H 0.5852 0.6618 0.7522 0.121 Uiso 1 1 calc R . .
H17C H 0.4965 0.7578 0.7749 0.121 Uiso 1 1 calc R . .
C18 C 0.5243(6) 0.6585(4) 0.5543(5) 0.0627(15) Uani 1 1 d . . .
H18A H 0.4559 0.6418 0.4862 0.094 Uiso 1 1 calc R . .
H18B H 0.5640 0.5949 0.5791 0.094 Uiso 1 1 calc R . .
H18C H 0.6066 0.7072 0.5555 0.094 Uiso 1 1 calc R . .
C19 C 0.1870(5) 0.8154(4) 0.0452(3) 0.0405(11) Uani 1 1 d . . .
C20 C 0.1307(6) 0.8988(4) 0.0957(4) 0.0470(12) Uani 1 1 d . . .
H20 H 0.0368 0.9261 0.0705 0.056 Uiso 1 1 calc R . .
C21 C 0.2426(7) 0.9329(4) 0.1909(4) 0.0580(15) Uani 1 1 d . . .
H21 H 0.2342 0.9864 0.2387 0.070 Uiso 1 1 calc R . .
C22 C 0.3669(7) 0.8734(5) 0.2010(4) 0.0667(17) Uani 1 1 d . . .
H22 H 0.4557 0.8796 0.2565 0.080 Uiso 1 1 calc R . .
C23 C 0.3333(6) 0.8011(5) 0.1105(4) 0.0547(13) Uani 1 1 d . . .
H23 H 0.3977 0.7524 0.0968 0.066 Uiso 1 1 calc R . .
C24 C 0.1041(6) 0.7521(4) -0.0576(3) 0.0477(12) Uani 1 1 d . . .
C25 C 0.0479(6) 0.6395(4) -0.0440(4) 0.0482(12) Uani 1 1 d . . .
H25A H 0.0096 0.5975 -0.1099 0.058 Uiso 1 1 calc R . .
H25B H 0.1346 0.6065 -0.0034 0.058 Uiso 1 1 calc R . .
C26 C -0.0734(6) 0.6356(3) 0.0043(3) 0.0407(11) Uani 1 1 d . . .
C27 C -0.2184(6) 0.5913(4) -0.0486(3) 0.0516(14) Uani 1 1 d . . .
H27 H -0.2432 0.5636 -0.1162 0.062 Uiso 1 1 calc R . .
C28 C -0.3257(6) 0.5878(4) -0.0020(4) 0.0580(14) Uani 1 1 d . . .
H28 H -0.4231 0.5564 -0.0372 0.070 Uiso 1 1 calc R . .
C29 C -0.2891(6) 0.6309(4) 0.0972(4) 0.0499(12) Uani 1 1 d . . .
H29 H -0.3616 0.6275 0.1295 0.060 Uiso 1 1 calc R . .
C30 C -0.1428(5) 0.6800(3) 0.1503(3) 0.0350(10) Uani 1 1 d . . .
C31 C -0.0314(7) 0.8073(4) -0.1173(4) 0.0629(15) Uani 1 1 d . . .
H31A H -0.1007 0.8163 -0.0799 0.094 Uiso 1 1 calc R . .
H31B H -0.0825 0.7651 -0.1811 0.094 Uiso 1 1 calc R . .
H31C H 0.0034 0.8753 -0.1287 0.094 Uiso 1 1 calc R . .
C32 C 0.2126(8) 0.7369(6) -0.1185(5) 0.082(2) Uani 1 1 d . . .
H32A H 0.2506 0.8048 -0.1280 0.123 Uiso 1 1 calc R . .
H32B H 0.1592 0.6970 -0.1831 0.123 Uiso 1 1 calc R . .
H32C H 0.2962 0.6993 -0.0826 0.123 Uiso 1 1 calc R . .
Cl1 Cl 0.6090(6) 0.8668(6) -0.0096(4) 0.1411(18) Uani 0.50 1 d PDU . .
Cl2 Cl 0.4571(8) 1.0402(5) 0.0440(5) 0.148(2) Uani 0.50 1 d PDU . .
C33 C 0.6251(18) 0.9951(14) 0.043(3) 0.32(2) Uani 0.50 1 d PDU . .
H33A H 0.6739 1.0401 0.0103 0.381 Uiso 0.50 1 d PR . .
H33B H 0.6893 0.9988 0.1124 0.381 Uiso 0.50 1 d PR . .
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 C1 1.851(5) . ?
Ru1 N1 2.086(3) . ?
Ru1 C6 2.185(4) . ?
Ru1 C5 2.200(4) . ?
Ru1 C7 2.216(5) . ?
Ru1 C9 2.224(4) . ?
Ru1 C8 2.238(5) . ?
Ru1 Ru2 3.0131(10) . ?
Ru2 C2 1.865(5) . ?
Ru2 C3 1.920(5) . ?
Ru2 C30 2.063(4) . ?
Ru2 C16 2.099(4) . ?
Ru2 Ru3 2.9998(9) . ?
Ru3 C4 1.854(5) . ?
Ru3 N2 2.077(3) . ?
Ru3 C23 2.189(5) . ?
Ru3 C19 2.201(4) . ?
Ru3 C22 2.215(5) . ?
Ru3 C20 2.222(4) . ?
Ru3 C21 2.233(5) . ?
C1 O1 1.137(6) . ?
C2 O2 1.137(6) . ?
C3 O3 1.137(5) . ?
C4 O4 1.147(5) . ?
N1 C16 1.355(5) . ?
N1 C12 1.358(5) . ?
N2 C30 1.344(5) . ?
N2 C26 1.364(5) . ?
C5 C6 1.414(6) . ?
C5 C9 1.428(6) . ?
C5 C10 1.519(6) . ?
C6 C7 1.427(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.404(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C18 1.523(7) . ?
C10 C11 1.539(6) . ?
C10 C17 1.551(7) . ?
C11 C12 1.503(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.370(6) . ?
C13 C14 1.378(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(6) . ?
C15 H15 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C23 1.409(7) . ?
C19 C20 1.429(6) . ?
C19 C24 1.523(6) . ?
C20 C21 1.417(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.429(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C31 1.522(7) . ?
C24 C32 1.529(7) . ?
C24 C25 1.559(7) . ?
C25 C26 1.497(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.375(7) . ?
C27 C28 1.364(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.405(6) . ?
C29 H29 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
Cl1 Cl2 1.420(8) 2_675 ?
Cl1 C33 1.703(10) . ?
Cl2 C33 1.24(3) 2_675 ?
Cl2 Cl1 1.420(8) 2_675 ?
Cl2 C33 1.693(10) . ?
Cl2 Cl2 1.914(14) 2_675 ?
C33 Cl2 1.24(3) 2_675 ?
C33 H33A 0.9599 . ?
C33 H33B 0.9600 . ?
