#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178513 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061690.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_4061690
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0505458
_journal_year                    2005
_chemical_formula_sum            'C34 H35 F6 O Ru Sb'
_chemical_formula_weight         796.44
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   22.764(4)
_cell_length_b                   22.764(4)
_cell_length_c                   60.76(2)
_cell_measurement_temperature    273(2)
_cell_volume                     27269(11)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.746
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      'R -3 c'
_cod_database_code               4061690
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 0.74972(3) 0.59170(3) 0.027362(9) 0.0556(2) Uani 1 1 d . . .
C1 C 0.7709(4) 0.5985(5) 0.06324(11) 0.072(2) Uani 1 1 d . . .
H1 H 0.8110 0.5972 0.0685 0.09(3) Uiso 1 1 calc R . .
C2 C 0.7095(5) 0.5356(4) 0.05855(12) 0.075(2) Uani 1 1 d . . .
H2 H 0.7088 0.4926 0.0607 0.06(2) Uiso 1 1 calc R . .
C3 C 0.5800(5) 0.4838(5) 0.04822(14) 0.093(3) Uani 1 1 d . . .
H3 H 0.5671 0.4385 0.0503 0.06(2) Uiso 1 1 calc R . .
C4 C 0.5307(5) 0.5007(7) 0.04399(15) 0.101(4) Uani 1 1 d . . .
H4 H 0.4855 0.4664 0.0441 0.13(4) Uiso 1 1 calc R . .
C5 C 0.5040(7) 0.6003(10) 0.04223(17) 0.122(5) Uani 1 1 d . . .
H5 H 0.4572 0.5727 0.0431 0.13(4) Uiso 1 1 calc R . .
C6 C 0.5315(9) 0.6686(11) 0.04362(18) 0.133(6) Uani 1 1 d . . .
H6 H 0.5024 0.6860 0.0446 0.10(3) Uiso 1 1 calc R . .
C7 C 0.6418(10) 0.7813(9) 0.05244(18) 0.124(5) Uani 1 1 d . . .
H7 H 0.6208 0.8069 0.0547 0.16(5) Uiso 1 1 calc R . .
C8 C 0.7073(9) 0.8088(7) 0.05771(16) 0.113(4) Uani 1 1 d . . .
H8 H 0.7297 0.8528 0.0632 0.13(4) Uiso 1 1 calc R . .
C9 C 0.8073(6) 0.7807(5) 0.06494(14) 0.099(3) Uani 1 1 d . . .
H9 H 0.8383 0.8231 0.0706 0.09(3) Uiso 1 1 calc R . .
C10 C 0.8227(5) 0.7307(5) 0.06638(13) 0.088(3) Uani 1 1 d . . .
H10 H 0.8641 0.7402 0.0723 0.07(2) Uiso 1 1 calc R . .
C11 C 0.7760(4) 0.6628(4) 0.05887(11) 0.0647(19) Uani 1 1 d . . .
C12 C 0.6517(4) 0.5349(4) 0.04948(12) 0.069(2) Uani 1 1 d . . .
C13 C 0.5459(5) 0.5694(6) 0.03945(13) 0.090(3) Uani 1 1 d . . .
C14 C 0.6029(7) 0.7151(7) 0.04361(14) 0.099(3) Uani 1 1 d . . .
C15 C 0.7461(6) 0.7726(5) 0.05522(13) 0.088(3) Uani 1 1 d . . .
C16 C 0.7089(5) 0.7125(4) 0.04413(11) 0.070(2) Uani 1 1 d . . .
C17 C 0.7247(4) 0.6596(4) 0.04672(11) 0.0616(18) Uani 1 1 d . . .
C18 C 0.6638(4) 0.5984(4) 0.04198(11) 0.0621(18) Uani 1 1 d . . .
C19 C 0.6122(4) 0.6142(5) 0.03661(11) 0.073(2) Uani 1 1 d . . .
C20 C 0.6402(5) 0.6836(5) 0.03846(11) 0.075(2) Uani 1 1 d . . .
C21 C 0.7270(4) 0.5560(4) -0.00623(12) 0.071(2) Uani 1 1 d . . .
C22 C 0.7629(5) 0.5267(4) 0.00416(12) 0.071(2) Uani 1 1 d . . .
C23 C 0.8265(4) 0.5788(4) 0.01054(11) 0.0642(19) Uani 1 1 d . . .
C24 C 0.8317(4) 0.6412(4) 0.00451(11) 0.0589(17) Uani 1 1 d . . .
C25 C 0.7705(4) 0.6280(4) -0.00597(11) 0.0606(17) Uani 1 1 d . . .
C26 C 0.6570(5) 0.5189(7) -0.01625(19) 0.108(3) Uani 1 1 d . . .
H26A H 0.6384 0.5486 -0.0168 0.10(3) Uiso 1 1 calc R . .
H26B H 0.6282 0.4799 -0.0075 0.16(6) Uiso 1 1 calc R . .
H26C H 0.6597 0.5047 -0.0309 0.19(6) Uiso 1 1 calc R . .
C27 C 0.7375(8) 0.4527(5) 0.00685(19) 0.111(4) Uani 1 1 d . . .
H27A H 0.7498 0.4360 -0.0058 0.16(5) Uiso 1 1 calc R . .
H27B H 0.6890 0.4289 0.0083 0.08(3) Uiso 1 1 calc R . .
H27C H 0.7574 0.4454 0.0198 0.12(4) Uiso 1 1 calc R . .
C28 C 0.8827(6) 0.5704(6) 0.02076(16) 0.095(3) Uani 1 1 d . . .
H28A H 0.8632 0.5299 0.0295 0.12(4) Uiso 1 1 calc R . .
H28B H 0.9104 0.6089 0.0299 0.19(7) Uiso 1 1 calc R . .
H28C H 0.9100 0.5672 0.0093 0.13(4) Uiso 1 1 calc R . .
C29 C 0.8929(4) 0.7103(5) 0.00764(15) 0.080(2) Uani 1 1 d . . .
H29A H 0.9212 0.7222 -0.0052 0.12(4) Uiso 1 1 calc R . .
H29B H 0.9179 0.7097 0.0203 0.11(4) Uiso 1 1 calc R . .
H29C H 0.8786 0.7430 0.0098 0.15(5) Uiso 1 1 calc R . .
C30 C 0.7547(6) 0.6789(6) -0.01567(15) 0.088(3) Uani 1 1 d . . .
H30A H 0.7787 0.7208 -0.0077 0.09(3) Uiso 1 1 calc R . .
H30B H 0.7068 0.6621 -0.0147 0.14(5) Uiso 1 1 calc R . .
H30C H 0.7685 0.6864 -0.0308 0.16(5) Uiso 1 1 calc R . .
Sb1 Sb 0.33988(3) 0.3333 0.0833 0.0668(2) Uani 1 2 d S . .
Sb2 Sb 0.6667 0.3333 0.0833 0.0700(4) Uani 1 6 d S . .
Sb3 Sb 0.3333 0.6667 0.061769(19) 0.1004(4) Uani 1 3 d S . .
F1 F 0.3762(4) 0.4023(4) 0.10417(12) 0.137(3) Uani 1 1 d . . .
F2 F 0.3726(4) 0.3957(4) 0.06092(13) 0.157(3) Uani 1 1 d . . .
F3 F 0.4215(4) 0.3333 0.0833 0.160(5) Uani 1 2 d S . .
F4 F 0.2596(3) 0.3333 0.0833 0.132(3) Uani 1 2 d S . .
F5 F 0.6285(4) 0.3705(4) 0.06610(17) 0.164(3) Uani 1 1 d . . .
F7 F 0.3917(9) 0.7320(7) 0.0445(3) 0.302(8) Uani 1 1 d . . .
F8 F 0.2677(5) 0.6015(5) 0.0787(2) 0.201(4) Uani 1 1 d . . .
C33 C 0.8376(7) 0.9968(7) 0.0548(2) 0.135(4) Uiso 1 1 d D . .
H33A H 0.7936 0.9640 0.0489 0.162 Uiso 1 1 calc R . .
H33B H 0.8398 1.0404 0.0538 0.162 Uiso 1 1 calc R . .
C32 C 0.8699(9) 0.9396(9) 0.0258(3) 0.175(7) Uiso 1 1 d D . .
H32A H 0.8608 0.9516 0.0114 0.210 Uiso 1 1 calc R . .
H32B H 0.8255 0.9078 0.0317 0.210 Uiso 1 1 calc R . .
C34 C 0.8322(10) 0.9815(10) 0.0791(2) 0.190(7) Uiso 1 1 d D . .
H34A H 0.7978 0.9889 0.0854 0.286 Uiso 1 1 calc R . .
H34B H 0.8750 1.0109 0.0860 0.286 Uiso 1 1 calc R . .
H34C H 0.8204 0.9351 0.0812 0.286 Uiso 1 1 calc R . .
C31 C 0.895(2) 0.8920(19) 0.0195(7) 0.43(2) Uiso 1 1 d D . .
H31A H 0.8670 0.8618 0.0082 0.644 Uiso 1 1 calc R . .
H31B H 0.8941 0.8662 0.0322 0.644 Uiso 1 1 calc R . .
H31C H 0.9411 0.9178 0.0143 0.644 Uiso 1 1 calc R . .
O1 O 0.8861(8) 1.0004(7) 0.0384(3) 0.359(12) Uiso 1 1 d 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
Ru1 C24 2.140(7) . ?
Ru1 C25 2.149(7) . ?
Ru1 C21 2.162(7) . ?
Ru1 C23 2.168(8) . ?
Ru1 C22 2.171(8) . ?
Ru1 C2 2.211(7) . ?
Ru1 C1 2.221(7) . ?
Ru1 C18 2.222(8) . ?
Ru1 C17 2.231(8) . ?
Ru1 C12 2.361(8) . ?
Ru1 C11 2.382(7) . ?
C1 C11 1.435(12) . ?
C1 C2 1.444(12) . ?
C1 H1 0.9800 . ?
C2 C12 1.419(12) . ?
C2 H2 0.9800 . ?
C3 C4 1.382(15) . ?
C3 C12 1.456(12) . ?
C3 H3 0.9300 . ?
C4 C13 1.449(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.356(19) . ?
C5 C13 1.449(18) . ?
C5 H5 0.9300 . ?
C6 C14 1.43(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.335(18) . ?
C7 C14 1.418(19) . ?
C7 H7 0.9300 . ?
C8 C15 1.486(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.352(15) . ?
C9 C15 1.437(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.443(12) . ?
C10 H10 0.9300 . ?
C11 C17 1.353(10) . ?
C12 C18 1.407(11) . ?
C13 C19 1.346(12) . ?
C14 C20 1.393(13) . ?
C15 C16 1.373(12) . ?
C16 C20 1.405(12) . ?
C16 C17 1.426(11) . ?
C17 C18 1.418(10) . ?
C18 C19 1.426(11) . ?
C19 C20 1.382(13) . ?
C21 C25 1.430(11) . ?
C21 C22 1.435(12) . ?
C21 C26 1.510(12) . ?
C22 C23 1.392(12) . ?
C22 C27 1.491(12) . ?
C23 C24 1.414(10) . ?
C23 C28 1.517(11) . ?
C24 C25 1.420(10) . ?
C24 C29 1.503(11) . ?
C25 C30 1.495(11) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
Sb1 F4 1.827(8) . ?
Sb1 F2 1.835(7) 17_554 ?
Sb1 F2 1.835(7) . ?
Sb1 F3 1.858(9) . ?
Sb1 F1 1.859(6) . ?
Sb1 F1 1.859(6) 17_554 ?
Sb2 F5 1.818(7) 18_654 ?
Sb2 F5 1.818(7) 17_554 ?
Sb2 F5 1.818(7) 16_544 ?
Sb2 F5 1.818(7) . ?
Sb2 F5 1.818(7) 3_665 ?
Sb2 F5 1.818(7) 2_655 ?
Sb3 F7 1.762(12) 2_665 ?
Sb3 F7 1.762(12) . ?
Sb3 F7 1.762(12) 3_565 ?
Sb3 F8 1.812(8) 3_565 ?
Sb3 F8 1.812(8) 2_665 ?
Sb3 F8 1.812(8) . ?
C33 O1 1.459(2) . ?
C33 C34 1.508(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C32 O1 1.459(2) . ?
C32 C31 1.510(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
