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#$Date: 2016-03-21 16:47:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178755 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100951.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_4100951
loop_
_publ_author_name
'Li, Lei'
'Narducci Sarjeant, Amy A.'
'Vance, Michael A.'
'Zakharov, Lev. N.'
'Rheingold, Arnold L.'
'Solomon, Edward I.'
'Karlin, Kenneth D.'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C28 H84 Si16'
_chemical_formula_weight         870.39
_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                90.0000(17)
_cell_angle_beta                 105.3313(19)
_cell_angle_gamma                90.0000(17)
_cell_formula_units_Z            4
_cell_length_a                   23.398(11)
_cell_length_b                   9.934(4)
_cell_length_c                   24.876(11)
_cell_measurement_temperature    173(2)
_cell_volume                     5576(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.037
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100951
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
Si1 Si 0.98984(6) 0.21369(16) 0.70464(6) 0.0331(4) Uani 1 1 d . . .
Si2 Si 0.88934(6) 0.24704(15) 0.66275(6) 0.0311(4) Uani 1 1 d . . .
Si3 Si 0.85306(6) 0.26055(18) 0.74339(7) 0.0391(4) Uani 1 1 d . . .
Si4 Si 0.92405(6) 0.18467(15) 0.82378(6) 0.0297(4) Uani 1 1 d . . .
Si5 Si 0.83650(7) 0.09131(17) 0.59678(7) 0.0448(5) Uani 1 1 d . . .
Si6 Si 0.88057(7) 0.46114(17) 0.62079(7) 0.0423(4) Uani 1 1 d . . .
Si7 Si 0.91681(7) -0.04724(16) 0.83972(7) 0.0401(4) Uani 1 1 d . . .
Si8 Si 0.91183(7) 0.30624(18) 0.90132(7) 0.0436(4) Uani 1 1 d . . .
C1 C 0.7816(3) 0.1656(9) 0.7345(3) 0.077(2) Uani 1 1 d . . .
H1 H 0.7674 0.1770 0.7679 0.116 Uiso 1 1 calc R . .
H2 H 0.7883 0.0698 0.7290 0.116 Uiso 1 1 calc R . .
H3 H 0.7520 0.2006 0.7019 0.116 Uiso 1 1 calc R . .
C2 C 0.8370(3) 0.4427(7) 0.7556(3) 0.072(2) Uani 1 1 d . . .
H4 H 0.8102 0.4800 0.7218 0.108 Uiso 1 1 calc R . .
H5 H 0.8742 0.4938 0.7650 0.108 Uiso 1 1 calc R . .
H6 H 0.8184 0.4487 0.7865 0.108 Uiso 1 1 calc R . .
C3 C 0.8376(3) -0.0821(7) 0.6245(3) 0.076(2) Uani 1 1 d . . .
H7 H 0.8159 -0.1423 0.5949 0.114 Uiso 1 1 calc R . .
H8 H 0.8187 -0.0829 0.6553 0.114 Uiso 1 1 calc R . .
H9 H 0.8787 -0.1129 0.6380 0.114 Uiso 1 1 calc R . .
C4 C 0.7567(3) 0.1455(8) 0.5733(3) 0.065(2) Uani 1 1 d . . .
H10 H 0.7540 0.2321 0.5539 0.098 Uiso 1 1 calc R . .
H11 H 0.7408 0.1551 0.6059 0.098 Uiso 1 1 calc R . .
H12 H 0.7337 0.0777 0.5480 0.098 Uiso 1 1 calc R . .
C5 C 0.8664(3) 0.0838(8) 0.5338(3) 0.068(2) Uani 1 1 d . . .
H13 H 0.9094 0.0703 0.5457 0.102 Uiso 1 1 calc R . .
H14 H 0.8575 0.1684 0.5130 0.102 Uiso 1 1 calc R . .
H15 H 0.8478 0.0088 0.5099 0.102 Uiso 1 1 calc R . .
C6 C 0.8027(3) 0.5273(7) 0.6034(3) 0.069(2) Uani 1 1 d . . .
H16 H 0.7929 0.5550 0.6377 0.103 Uiso 1 1 calc R . .
H17 H 0.7752 0.4566 0.5849 0.103 Uiso 1 1 calc R . .
H18 H 0.7993 0.6049 0.5784 0.103 Uiso 1 1 calc R . .
C7 C 0.8996(3) 0.4531(8) 0.5516(3) 0.071(2) Uani 1 1 d . . .
H19 H 0.8983 0.5438 0.5359 0.107 Uiso 1 1 calc R . .
H20 H 0.8709 0.3954 0.5259 0.107 Uiso 1 1 calc R . .
H21 H 0.9395 0.4157 0.5571 0.107 Uiso 1 1 calc R . .
C8 C 0.9329(3) 0.5816(6) 0.6664(3) 0.0610(19) Uani 1 1 d . . .
H22 H 0.9714 0.5379 0.6810 0.092 Uiso 1 1 calc R . .
H23 H 0.9170 0.6089 0.6975 0.092 Uiso 1 1 calc R . .
H24 H 0.9376 0.6611 0.6447 0.092 Uiso 1 1 calc R . .
C9 C 0.9105(4) -0.1472(8) 0.7758(3) 0.087(3) Uani 1 1 d . . .
H25 H 0.9155 -0.2430 0.7854 0.131 Uiso 1 1 calc R . .
H26 H 0.9414 -0.1191 0.7581 0.131 Uiso 1 1 calc R . .
H27 H 0.8714 -0.1327 0.7499 0.131 Uiso 1 1 calc R . .
C10 C 0.9851(3) -0.1049(7) 0.8926(3) 0.080(2) Uani 1 1 d . . .
H28 H 0.9849 -0.2033 0.8951 0.121 Uiso 1 1 calc R . .
H29 H 0.9858 -0.0662 0.9290 0.121 Uiso 1 1 calc R . .
H30 H 1.0202 -0.0753 0.8815 0.121 Uiso 1 1 calc R . .
C11 C 0.8519(3) -0.0875(7) 0.8673(3) 0.078(2) Uani 1 1 d . . .
H31 H 0.8162 -0.0456 0.8435 0.117 Uiso 1 1 calc R . .
H32 H 0.8590 -0.0528 0.9054 0.117 Uiso 1 1 calc R . .
H33 H 0.8465 -0.1853 0.8675 0.117 Uiso 1 1 calc R . .
C12 C 0.8329(3) 0.2897(7) 0.9052(3) 0.065(2) Uani 1 1 d . . .
H34 H 0.8233 0.1943 0.9081 0.098 Uiso 1 1 calc R . .
H35 H 0.8062 0.3283 0.8716 0.098 Uiso 1 1 calc R . .
H36 H 0.8280 0.3379 0.9381 0.098 Uiso 1 1 calc R . .
C13 C 0.9605(3) 0.2321(8) 0.9665(2) 0.068(2) Uani 1 1 d . . .
H37 H 1.0016 0.2308 0.9641 0.102 Uiso 1 1 calc R . .
H38 H 0.9475 0.1400 0.9711 0.102 Uiso 1 1 calc R . .
H39 H 0.9578 0.2866 0.9986 0.102 Uiso 1 1 calc R . .
C14 C 0.9288(3) 0.4909(7) 0.8994(3) 0.065(2) Uani 1 1 d . . .
H40 H 0.9271 0.5328 0.9346 0.097 Uiso 1 1 calc R . .
H41 H 0.8996 0.5334 0.8684 0.097 Uiso 1 1 calc R . .
H42 H 0.9685 0.5026 0.8941 0.097 Uiso 1 1 calc R . .
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
Si1 Si1 2.180(3) 2_756 ?
Si1 Si4 2.323(2) 2_756 ?
Si1 Si2 2.330(2) . ?
Si2 Si6 2.354(2) . ?
Si2 Si5 2.354(2) . ?
Si2 Si3 2.380(2) . ?
Si3 C1 1.880(7) . ?
Si3 C2 1.889(7) . ?
Si3 Si4 2.360(2) . ?
Si4 Si1 2.323(2) 2_756 ?
Si4 Si7 2.351(2) . ?
Si4 Si8 2.356(2) . ?
Si5 C3 1.854(7) . ?
Si5 C5 1.877(7) . ?
Si5 C4 1.881(6) . ?
Si6 C8 1.866(6) . ?
Si6 C6 1.877(6) . ?
Si6 C7 1.890(7) . ?
Si7 C9 1.848(7) . ?
Si7 C11 1.868(6) . ?
Si7 C10 1.870(7) . ?
Si8 C13 1.869(6) . ?
Si8 C14 1.880(7) . ?
Si8 C12 1.883(6) . ?
C1 H1 0.9800 . ?
C1 H2 0.9800 . ?
C1 H3 0.9800 . ?
C2 H4 0.9800 . ?
C2 H5 0.9800 . ?
C2 H6 0.9800 . ?
C3 H7 0.9800 . ?
C3 H8 0.9800 . ?
C3 H9 0.9800 . ?
C4 H10 0.9800 . ?
C4 H11 0.9800 . ?
C4 H12 0.9800 . ?
C5 H13 0.9800 . ?
C5 H14 0.9800 . ?
C5 H15 0.9800 . ?
C6 H16 0.9800 . ?
C6 H17 0.9800 . ?
C6 H18 0.9800 . ?
C7 H19 0.9800 . ?
C7 H20 0.9800 . ?
C7 H21 0.9800 . ?
C8 H22 0.9800 . ?
C8 H23 0.9800 . ?
C8 H24 0.9800 . ?
C9 H25 0.9800 . ?
C9 H26 0.9800 . ?
C9 H27 0.9800 . ?
C10 H28 0.9800 . ?
C10 H29 0.9800 . ?
C10 H30 0.9800 . ?
C11 H31 0.9800 . ?
C11 H32 0.9800 . ?
C11 H33 0.9800 . ?
C12 H34 0.9800 . ?
C12 H35 0.9800 . ?
C12 H36 0.9800 . ?
C13 H37 0.9800 . ?
C13 H38 0.9800 . ?
C13 H39 0.9800 . ?
C14 H40 0.9800 . ?
C14 H41 0.9800 . ?
C14 H42 0.9800 . ?
