#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178513 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061691.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_4061691
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0505458
_journal_year                    2005
_chemical_formula_sum            'C42 H44 Cl4 F12 Ru2 Sb2'
_chemical_formula_weight         1364.21
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.067(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.091(3)
_cell_length_b                   18.695(3)
_cell_length_c                   14.903(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4749.8(13)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.908
_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      'C 2/c'
_cod_database_code               4061691
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Ru1 Ru 0.52658(6) 0.25707(6) 0.42865(6) 0.0506(3) Uani 1 1 d . . .
C1 C 0.4259(8) 0.1777(9) 0.3847(10) 0.070(4) Uani 1 1 d . . .
C2 C 0.4269(9) 0.0992(10) 0.3869(12) 0.083(5) Uani 1 1 d . . .
H2 H 0.4032 0.0766 0.4335 0.100 Uiso 1 1 calc R . .
C3 C 0.4609(10) 0.0568(9) 0.3244(12) 0.079(5) Uani 1 1 d . . .
H3 H 0.4586 0.0074 0.3302 0.095 Uiso 1 1 calc R . .
C4 C 0.5000 0.0869(10) 0.2500 0.058(5) Uani 1 2 d S . .
C5 C 0.5000 0.1569(10) 0.2500 0.072(6) Uani 1 2 d S . .
C6 C 0.4661(10) 0.2006(9) 0.3117(8) 0.072(4) Uani 1 1 d . . .
C7 C 0.4781(11) 0.2732(8) 0.2880(9) 0.081(5) Uani 1 1 d . . .
C8 C 0.4541(10) 0.3319(9) 0.3321(12) 0.077(5) Uani 1 1 d . . .
C9 C 0.4779(10) 0.3983(9) 0.2894(12) 0.097(7) Uani 1 1 d . . .
H9 H 0.4642 0.4418 0.3140 0.117 Uiso 1 1 calc R . .
C10 C 0.4125(9) 0.3104(11) 0.4107(13) 0.085(6) Uani 1 1 d . . .
H10 H 0.4006 0.3476 0.4541 0.102 Uiso 1 1 calc R . .
C11 C 0.4006(8) 0.2386(12) 0.4347(12) 0.087(6) Uani 1 1 d . . .
H11 H 0.3813 0.2294 0.4940 0.105 Uiso 1 1 calc R . .
C12 C 0.6027(8) 0.3154(8) 0.5243(12) 0.070(4) Uani 1 1 d . . .
C13 C 0.5883(14) 0.3925(11) 0.554(2) 0.177(14) Uani 1 1 d . . .
H13A H 0.5598 0.4179 0.5063 0.266 Uiso 1 1 calc R . .
H13B H 0.6378 0.4158 0.5684 0.266 Uiso 1 1 calc R . .
H13C H 0.5585 0.3921 0.6063 0.266 Uiso 1 1 calc R . .
C14 C 0.6435(9) 0.2977(14) 0.4486(14) 0.101(7) Uani 1 1 d . . .
C15 C 0.6824(12) 0.3490(19) 0.3840(19) 0.22(2) Uani 1 1 d . . .
H15A H 0.7156 0.3223 0.3470 0.334 Uiso 1 1 calc R . .
H15B H 0.7131 0.3838 0.4182 0.334 Uiso 1 1 calc R . .
H15C H 0.6425 0.3730 0.3465 0.334 Uiso 1 1 calc R . .
C16 C 0.6479(10) 0.2247(15) 0.4416(11) 0.106(8) Uani 1 1 d . . .
C17 C 0.6867(12) 0.1770(18) 0.3758(13) 0.184(15) Uani 1 1 d . . .
H17A H 0.6854 0.2000 0.3181 0.276 Uiso 1 1 calc R . .
H17B H 0.6592 0.1323 0.3704 0.276 Uiso 1 1 calc R . .
H17C H 0.7402 0.1685 0.3972 0.276 Uiso 1 1 calc R . .
C18 C 0.6075(8) 0.1953(9) 0.5146(9) 0.068(4) Uani 1 1 d . . .
C19 C 0.5972(11) 0.1168(10) 0.5403(15) 0.111(7) Uani 1 1 d . . .
H19A H 0.6423 0.1011 0.5769 0.166 Uiso 1 1 calc R . .
H19B H 0.5914 0.0882 0.4867 0.166 Uiso 1 1 calc R . .
H19C H 0.5512 0.1119 0.5733 0.166 Uiso 1 1 calc R . .
C20 C 0.5804(8) 0.2541(9) 0.5638(8) 0.061(4) Uani 1 1 d . . .
C21 C 0.5381(10) 0.2498(13) 0.6477(10) 0.108(7) Uani 1 1 d . . .
H21A H 0.5732 0.2622 0.6984 0.162 Uiso 1 1 calc R . .
H21B H 0.5191 0.2020 0.6550 0.162 Uiso 1 1 calc R . .
H21C H 0.4946 0.2825 0.6437 0.162 Uiso 1 1 calc R . .
C22 C 0.3018(13) 0.4088(12) 0.6572(16) 0.132(9) Uani 1 1 d . . .
H22A H 0.2710 0.4262 0.6045 0.159 Uiso 1 1 calc R . .
H22B H 0.2785 0.4273 0.7099 0.159 Uiso 1 1 calc R . .
Cl1 Cl 0.2969(3) 0.3177(3) 0.6587(4) 0.1144(17) Uani 1 1 d . . .
Cl2 Cl 0.3950(4) 0.4409(4) 0.6554(7) 0.176(3) Uani 1 1 d . . .
F1 F 0.2151(15) 0.3522(11) 0.4280(18) 0.270(11) Uani 1 1 d . . .
F2 F 0.203(3) 0.368(2) 0.275(2) 0.47(3) Uani 1 1 d . . .
F3 F 0.1020(9) 0.4207(18) 0.3634(19) 0.337(18) Uani 1 1 d . . .
F4 F 0.1896(12) 0.5007(17) 0.286(2) 0.39(2) Uani 1 1 d . . .
F5 F 0.213(2) 0.4705(14) 0.4531(15) 0.327(16) Uani 1 1 d . . .
F6 F 0.3031(9) 0.4403(12) 0.3438(17) 0.237(10) Uani 1 1 d . . .
Sb1 Sb 0.20100(7) 0.42682(7) 0.35314(8) 0.0767(4) 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
Ru1 C14 2.139(18) . ?
Ru1 C18 2.153(14) . ?
Ru1 C16 2.155(15) . ?
Ru1 C20 2.155(12) . ?
Ru1 C12 2.157(15) . ?
Ru1 C11 2.189(15) . ?
Ru1 C10 2.189(15) . ?
Ru1 C7 2.220(13) . ?
Ru1 C6 2.228(15) . ?
Ru1 C8 2.304(15) . ?
Ru1 C1 2.331(15) . ?
C1 C6 1.39(2) . ?
C1 C11 1.44(2) . ?
C1 C2 1.47(2) . ?
C2 C3 1.38(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.447(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.31(3) . ?
C4 C3 1.447(18) 2_655 ?
C5 C6 1.388(18) 2_655 ?
C5 C6 1.388(18) . ?
C6 C7 1.42(2) . ?
C7 C8 1.36(2) . ?
C7 C7 1.40(3) 2_655 ?
C8 C9 1.47(2) . ?
C8 C10 1.47(3) . ?
C9 C9 1.44(4) 2_655 ?
C9 H9 0.9300 . ?
C10 C11 1.41(3) . ?
C10 H10 0.9800 . ?
C11 H11 0.9800 . ?
C12 C20 1.36(2) . ?
C12 C14 1.41(3) . ?
C12 C13 1.53(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.37(3) . ?
C14 C15 1.54(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.44(2) . ?
C16 C17 1.51(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.42(2) . ?
C18 C19 1.53(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.491(19) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 Cl2 1.70(2) . ?
C22 Cl1 1.71(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
F1 Sb1 1.792(19) . ?
F2 Sb1 1.61(2) . ?
F3 Sb1 1.713(16) . ?
F4 Sb1 1.708(17) . ?
F5 Sb1 1.70(2) . ?
F6 Sb1 1.779(16) . ?
