#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060372.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_4060372
loop_
_publ_author_name
'Hon Man Lee'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049081o
_journal_year                    2005
_chemical_formula_sum            'C36 H62 F12 N2 P2 Ru2 S6'
_chemical_formula_weight         1207.32
_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                69.816(2)
_cell_angle_beta                 69.704(2)
_cell_angle_gamma                66.951(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7797(12)
_cell_length_b                   12.2045(15)
_cell_length_c                   12.4609(15)
_cell_measurement_temperature    223(2)
_cell_volume                     1245.3(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.610
_cod_database_code               4060372
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 0.17538(6) 0.29039(4) 0.38132(4) 0.02559(18) Uani 1 1 d . . .
S1 S 0.04617(18) 0.39826(14) 0.52327(13) 0.0297(4) Uani 1 1 d . . .
S2 S -0.05736(19) 0.26620(15) 0.40096(15) 0.0343(4) Uani 1 1 d . . .
S3 S 0.1426(2) 0.42123(16) 0.19692(14) 0.0374(4) Uani 1 1 d . . .
C1 C -0.1438(7) 0.3773(6) 0.5784(6) 0.0366(15) Uani 1 1 d . . .
H1A H -0.1387 0.2989 0.6373 0.044 Uiso 1 1 calc R . .
H1B H -0.2161 0.4430 0.6169 0.044 Uiso 1 1 calc R . .
C2 C -0.2007(7) 0.3788(7) 0.4797(6) 0.0383(16) Uani 1 1 d . . .
H2A H -0.2191 0.4606 0.4258 0.046 Uiso 1 1 calc R . .
H2B H -0.2974 0.3591 0.5119 0.046 Uiso 1 1 calc R . .
C3 C -0.0989(8) 0.3355(7) 0.2553(6) 0.0447(18) Uani 1 1 d . . .
H3A H -0.0432 0.2763 0.2061 0.054 Uiso 1 1 calc R . .
H3B H -0.2088 0.3548 0.2639 0.054 Uiso 1 1 calc R . .
C4 C -0.0538(8) 0.4511(7) 0.1948(6) 0.0476(18) Uani 1 1 d . . .
H4A H -0.1226 0.5161 0.2354 0.057 Uiso 1 1 calc R . .
H4B H -0.0629 0.4789 0.1131 0.057 Uiso 1 1 calc R . .
C5 C 0.1407(9) 0.5778(6) 0.1669(6) 0.0475(19) Uani 1 1 d . . .
H5A H 0.0547 0.6187 0.2238 0.057 Uiso 1 1 calc R . .
H5B H 0.2356 0.5771 0.1778 0.057 Uiso 1 1 calc R . .
C6 C 0.1260(12) 0.6503(8) 0.0430(7) 0.069(3) Uani 1 1 d . . .
H6A H 0.0266 0.6600 0.0348 0.103 Uiso 1 1 calc R . .
H6B H 0.2061 0.6068 -0.0135 0.103 Uiso 1 1 calc R . .
H6C H 0.1360 0.7305 0.0286 0.103 Uiso 1 1 calc R . .
C7 C 0.2905(8) 0.0925(6) 0.4311(7) 0.0434(17) Uani 1 1 d . . .
C8 C 0.3531(7) 0.1399(6) 0.3090(6) 0.0395(16) Uani 1 1 d . . .
C9 C 0.4242(7) 0.2248(6) 0.3050(6) 0.0374(15) Uani 1 1 d . . .
C10 C 0.3999(7) 0.2332(6) 0.4196(6) 0.0357(15) Uani 1 1 d . . .
C11 C 0.3188(7) 0.1495(6) 0.4996(6) 0.0371(15) Uani 1 1 d . . .
C12 C 0.2143(9) -0.0050(7) 0.4776(9) 0.071(3) Uani 1 1 d . . .
H12A H 0.1521 -0.0023 0.5571 0.106 Uiso 1 1 calc R . .
H12B H 0.2917 -0.0848 0.4787 0.106 Uiso 1 1 calc R . .
H12C H 0.1497 0.0085 0.4273 0.106 Uiso 1 1 calc R . .
C13 C 0.3607(9) 0.0981(8) 0.2072(8) 0.062(2) Uani 1 1 d . . .
H13A H 0.4557 0.0324 0.1918 0.093 Uiso 1 1 calc R . .
H13B H 0.3569 0.1662 0.1379 0.093 Uiso 1 1 calc R . .
H13C H 0.2746 0.0684 0.2257 0.093 Uiso 1 1 calc R . .
C14 C 0.5206(9) 0.2878(8) 0.1944(7) 0.062(2) Uani 1 1 d . . .
H14A H 0.6263 0.2355 0.1818 0.092 Uiso 1 1 calc R . .
H14B H 0.5151 0.3652 0.2039 0.092 Uiso 1 1 calc R . .
H14C H 0.4818 0.3030 0.1271 0.092 Uiso 1 1 calc R . .
C15 C 0.4620(9) 0.3069(7) 0.4561(8) 0.055(2) Uani 1 1 d . . .
H15A H 0.4642 0.3825 0.3960 0.083 Uiso 1 1 calc R . .
H15B H 0.5650 0.2595 0.4653 0.083 Uiso 1 1 calc R . .
H15C H 0.3966 0.3259 0.5304 0.083 Uiso 1 1 calc R . .
C16 C 0.2842(9) 0.1188(8) 0.6310(6) 0.062(2) Uani 1 1 d . . .
H16A H 0.3659 0.0482 0.6579 0.094 Uiso 1 1 calc R . .
H16B H 0.1881 0.0999 0.6642 0.094 Uiso 1 1 calc R . .
H16C H 0.2760 0.1883 0.6564 0.094 Uiso 1 1 calc R . .
P1 P 0.4667(2) 0.30233(18) 0.81341(18) 0.0484(5) Uani 1 1 d D . .
F1 F 0.4734(7) 0.1760(5) 0.9041(5) 0.111(2) Uani 1 1 d D . .
F2 F 0.3442(7) 0.3738(6) 0.9027(5) 0.117(2) Uani 1 1 d D . .
F3 F 0.4615(9) 0.4239(5) 0.7169(6) 0.159(4) Uani 1 1 d D . .
F4 F 0.5898(6) 0.2299(5) 0.7201(5) 0.104(2) Uani 1 1 d D . .
F5 F 0.5974(7) 0.3102(7) 0.8494(8) 0.154(3) Uani 1 1 d D . .
F6 F 0.3350(6) 0.2936(6) 0.7752(6) 0.117(2) Uani 1 1 d D . .
N1 N -0.0027(14) 0.0436(12) 0.1691(10) 0.127(4) Uani 1 1 d . . .
C17 C 0.0978(13) 0.0297(10) 0.0940(11) 0.077(3) Uani 1 1 d D . .
C18 C 0.2249(13) 0.0131(10) -0.0054(11) 0.091(4) Uani 1 1 d D . .
H18A H 0.199(8) -0.007(7) -0.058(6) 0.136 Uiso 1 1 d D . .
H18B H 0.306(7) -0.047(7) 0.019(6) 0.136 Uiso 1 1 d D . .
H18C H 0.248(8) 0.084(6) -0.039(6) 0.136 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 C8 2.182(6) . ?
Ru1 C7 2.193(6) . ?
Ru1 C10 2.198(6) . ?
Ru1 C9 2.205(6) . ?
Ru1 C11 2.211(6) . ?
Ru1 S1 2.2831(16) . ?
Ru1 S2 2.3276(16) . ?
Ru1 S3 2.3474(17) . ?
S1 C1 1.831(6) . ?
S1 S1 2.221(3) 2_566 ?
S2 C2 1.812(7) . ?
S2 C3 1.833(7) . ?
S3 C5 1.809(7) . ?
S3 C4 1.818(7) . ?
C1 C2 1.509(8) . ?
C3 C4 1.509(10) . ?
C5 C6 1.516(10) . ?
C7 C11 1.418(10) . ?
C7 C8 1.432(10) . ?
C7 C12 1.492(10) . ?
C8 C9 1.436(9) . ?
C8 C13 1.492(10) . ?
C9 C10 1.396(9) . ?
C9 C14 1.521(10) . ?
C10 C11 1.431(9) . ?
C10 C15 1.512(9) . ?
C11 C16 1.493(9) . ?
P1 F2 1.536(5) . ?
P1 F5 1.539(5) . ?
P1 F3 1.549(5) . ?
P1 F1 1.558(5) . ?
P1 F6 1.570(5) . ?
P1 F4 1.578(5) . ?
N1 C17 1.101(13) . ?
C17 C18 1.424(16) . ?
