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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063088.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_4063088
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C36 H64 B20 Li O3 Si2 Sm'
_chemical_formula_weight         974.54
_space_group_IT_number           30
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2bc'
_symmetry_space_group_name_H-M   'P n c 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3215(4)
_cell_length_b                   13.5687(6)
_cell_length_c                   23.3323(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2951.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.097
_cod_database_code               4063088
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'
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
Sm1 Sm -0.5000 -0.5000 -0.08442(8) 0.03307(17) Uani 1 2 d S . .
Si1 Si -0.22412(19) -0.30754(14) -0.03164(10) 0.0460(4) Uani 1 1 d . . .
O1 O -0.0528(7) -0.6254(4) -0.2423(2) 0.0670(16) Uani 1 1 d . . .
B3 B -0.4686(9) -0.3601(7) 0.0515(4) 0.051(2) Uani 1 1 d . . .
H3 H -0.4090 -0.4267 0.0639 0.061 Uiso 1 1 calc R . .
B4 B -0.6532(8) -0.3605(6) 0.0453(4) 0.053(2) Uani 1 1 d . . .
H4 H -0.7173 -0.4267 0.0545 0.064 Uiso 1 1 calc R . .
B5 B -0.6987(9) -0.2789(7) -0.0096(4) 0.049(2) Uani 1 1 d . . .
H5 H -0.7932 -0.2906 -0.0370 0.059 Uiso 1 1 calc R . .
B6 B -0.5372(10) -0.2317(7) -0.0372(4) 0.052(2) Uani 1 1 d . . .
H6 H -0.5231 -0.2145 -0.0830 0.062 Uiso 1 1 calc R . .
B7 B -0.4129(10) -0.2415(8) 0.0733(4) 0.059(2) Uani 1 1 d . . .
H7 H -0.3184 -0.2304 0.1008 0.071 Uiso 1 1 calc R . .
B8 B -0.5722(10) -0.2906(8) 0.1008(4) 0.059(2) Uani 1 1 d . . .
H8 H -0.5825 -0.3111 0.1462 0.071 Uiso 1 1 calc R . .
B9 B -0.7156(9) -0.2383(7) 0.0622(4) 0.055(2) Uani 1 1 d . . .
H9 H -0.8203 -0.2246 0.0824 0.066 Uiso 1 1 calc R . .
B10 B -0.6452(10) -0.1587(7) 0.0106(4) 0.059(2) Uani 1 1 d . . .
H10 H -0.7039 -0.0928 -0.0037 0.071 Uiso 1 1 calc R . .
B11 B -0.4571(11) -0.1593(7) 0.0172(4) 0.054(2) Uani 1 1 d . . .
H11 H -0.3921 -0.0938 0.0074 0.065 Uiso 1 1 calc R . .
B12 B -0.5677(11) -0.1655(7) 0.0780(5) 0.065(3) Uani 1 1 d . . .
H12 H -0.5751 -0.1037 0.1084 0.078 Uiso 1 1 calc R . .
C1 C -0.5488(7) -0.3528(5) -0.0134(3) 0.0444(17) Uani 1 1 d . . .
C2 C -0.4037(7) -0.2767(5) 0.0040(3) 0.0442(18) Uani 1 1 d . . .
C3 C -0.1427(9) -0.1942(7) -0.0582(4) 0.079(3) Uani 1 1 d . . .
H3A H -0.0526 -0.2092 -0.0761 0.119 Uiso 1 1 calc R . .
H3B H -0.1270 -0.1498 -0.0268 0.119 Uiso 1 1 calc R . .
H3C H -0.2055 -0.1639 -0.0856 0.119 Uiso 1 1 calc R . .
C4 C -0.1016(8) -0.3607(7) 0.0231(4) 0.063(2) Uani 1 1 d . . .
H4A H -0.0112 -0.3765 0.0057 0.095 Uiso 1 1 calc R . .
H4B H -0.1435 -0.4195 0.0387 0.095 Uiso 1 1 calc R . .
H4C H -0.0869 -0.3137 0.0533 0.095 Uiso 1 1 calc R . .
C5 C -0.2098(8) -0.6472(5) -0.1593(3) 0.0513(18) Uani 1 1 d . . .
H5A H -0.2785 -0.6693 -0.1877 0.062 Uiso 1 1 calc R . .
H5B H -0.2189 -0.6899 -0.1261 0.062 Uiso 1 1 calc R . .
C6 C -0.0615(10) -0.6574(6) -0.1833(4) 0.057(2) Uani 1 1 d . . .
H6A H 0.0044 -0.6187 -0.1604 0.069 Uiso 1 1 calc R . .
H6B H -0.0320 -0.7258 -0.1809 0.069 Uiso 1 1 calc R . .
C7 C -0.091(2) -0.6966(11) -0.2843(5) 0.144(7) Uani 1 1 d . . .
H7A H -0.0816 -0.6682 -0.3218 0.216 Uiso 1 1 calc R . .
H7B H -0.1885 -0.7170 -0.2784 0.216 Uiso 1 1 calc R . .
H7C H -0.0286 -0.7526 -0.2811 0.216 Uiso 1 1 calc R . .
C11 C -0.2553(6) -0.3975(4) -0.0908(3) 0.0405(14) Uani 1 1 d . . .
C12 C -0.2120(7) -0.4973(4) -0.0918(7) 0.035(3) Uani 1 1 d . . .
H12A H -0.1495 -0.5264 -0.0625 0.042 Uiso 1 1 calc R . .
C13 C -0.2457(7) -0.5444(5) -0.1421(3) 0.0411(15) Uani 1 1 d . . .
C14 C -0.3380(9) -0.4699(7) -0.2382(4) 0.0540(19) Uani 1 1 d . . .
H14A H -0.3348 -0.5283 -0.2590 0.065 Uiso 1 1 calc R . .
C15 C -0.3765(8) -0.3845(7) -0.2638(3) 0.063(2) Uani 1 1 d . . .
H15A H -0.3969 -0.3847 -0.3028 0.076 Uiso 1 1 calc R . .
C16 C -0.3868(10) -0.2949(7) -0.2330(4) 0.078(3) Uani 1 1 d . . .
H16A H -0.4146 -0.2374 -0.2516 0.093 Uiso 1 1 calc R . .
C17 C -0.3556(8) -0.2933(6) -0.1757(4) 0.054(2) Uani 1 1 d . . .
H17A H -0.3656 -0.2347 -0.1553 0.064 Uiso 1 1 calc R . .
C18 C -0.3083(7) -0.3789(5) -0.1469(3) 0.0430(16) Uani 1 1 d . . .
C19 C -0.3027(7) -0.4685(5) -0.1792(3) 0.0424(15) Uani 1 1 d . . .
O1A O 0.0000 -0.5000 -0.3449(5) 0.058(5) Uani 0.50 2 d SPD . .
Li1 Li 0.067(5) -0.518(3) -0.2652(16) 0.084(11) Uani 0.50 1 d P . .
C1A C -0.1127(12) -0.4642(14) -0.3813(6) 0.069(4) Uiso 0.50 1 d PD . .
H1AB H -0.1941 -0.5087 -0.3803 0.103 Uiso 0.50 1 calc PR . .
H1AC H -0.1441 -0.3995 -0.3687 0.103 Uiso 0.50 1 calc PR . .
C2A C -0.054(2) -0.4591(15) -0.4380(7) 0.103 Uiso 0.50 1 d PD . .
H2AA H -0.0092 -0.3958 -0.4450 0.082 Uiso 0.50 1 calc PR . .
H2AB H -0.1279 -0.4701 -0.4667 0.082 Uiso 0.50 1 calc PR . .
O2A O 0.0000 0.0000 -0.2225(13) 0.090(7) Uiso 0.50 2 d SPD . .
C4A C -0.0802(7) 0.0024(15) -0.3168(15) 0.099(10) Uiso 0.50 1 d PD . .
H4AA H -0.1177 -0.0598 -0.3308 0.119 Uiso 0.50 1 calc PR . .
H4AB H -0.1106 0.0535 -0.3433 0.119 Uiso 0.50 1 calc PR . .
C3A C -0.144(4) 0.023(6) -0.2588(13) 0.36(6) Uiso 0.50 1 d PD . .
H3AA H -0.2221 -0.0211 -0.2493 0.430 Uiso 0.50 1 calc PR . .
H3AB H -0.1750 0.0912 -0.2547 0.430 Uiso 0.50 1 calc 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
Sm1 C1 2.635(7) . ?
Sm1 C1 2.635(7) 2_445 ?
Sm1 C11 2.676(5) 2_445 ?
Sm1 C11 2.676(5) . ?
Sm1 C12 2.690(7) 2_445 ?
Sm1 C12 2.690(7) . ?
Sm1 C13 2.791(6) 2_445 ?
Sm1 C13 2.791(6) . ?
Sm1 C18 2.832(6) 2_445 ?
Sm1 C18 2.832(6) . ?
Sm1 C19 2.908(7) 2_445 ?
Sm1 C19 2.908(7) . ?
Si1 C3 1.823(8) . ?
Si1 C4 1.860(9) . ?
Si1 C11 1.865(7) . ?
Si1 C2 1.915(7) . ?
O1 C7 1.421(11) . ?
O1 C6 1.445(9) . ?
O1 Li1 1.91(4) . ?
O1 Li1 2.02(4) 2_545 ?
B3 C1 1.692(13) . ?
B3 C2 1.695(12) . ?
B3 B4 1.726(11) . ?
B3 B7 1.766(14) . ?
B3 B8 1.773(13) . ?
B4 C1 1.684(12) . ?
B4 B5 1.745(14) . ?
B4 B8 1.773(13) . ?
B4 B9 1.800(12) . ?
B5 C1 1.722(10) . ?
B5 B6 1.759(12) . ?
B5 B10 1.768(12) . ?
B5 B9 1.769(12) . ?
B6 C2 1.688(12) . ?
B6 C1 1.738(11) . ?
B6 B11 1.771(13) . ?
B6 B10 1.800(13) . ?
B7 C2 1.687(11) . ?
B7 B8 1.749(14) . ?
B7 B11 1.768(15) . ?
B7 B12 1.777(14) . ?
B8 B9 1.761(13) . ?
B8 B12 1.779(15) . ?
B9 B12 1.736(14) . ?
B9 B10 1.746(14) . ?
B10 B12 1.734(15) . ?
B10 B11 1.761(12) . ?
B11 C2 1.698(11) . ?
B11 B12 1.755(15) . ?
C1 C2 1.750(9) . ?
C5 C13 1.490(10) . ?
C5 C6 1.499(11) . ?
C11 C12 1.414(8) . ?
C11 C18 1.422(10) . ?
C12 C13 1.372(17) . ?
C13 C19 1.447(11) . ?
C14 C15 1.350(12) . ?
C14 C19 1.416(11) . ?
C14 Li1 2.61(5) 2_545 ?
C15 C16 1.417(13) . ?
C16 C17 1.368(12) . ?
C17 C18 1.413(10) . ?
C18 C19 1.432(10) . ?
O1A C1A 1.435(10) . ?
O1A C1A 1.435(9) 2_545 ?
O1A Li1 1.98(4) . ?
O1A Li1 1.98(4) 2_545 ?
Li1 Li1 1.34(10) 2_545 ?
Li1 O1 2.02(4) 2_545 ?
Li1 C14 2.61(5) 2_545 ?
Li1 C1A 2.75(4) 2_545 ?
C1A C2A 1.434(11) . ?
C1A Li1 2.75(4) 2_545 ?
C2A C2A 1.504(12) 2_545 ?
O2A C3A 1.617(11) 2 ?
O2A C3A 1.617(11) . ?
C4A C4A 1.497(12) 2 ?
C4A C3A 1.507(12) . ?
