#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/08/4100897.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_4100897
loop_
_publ_author_name
'Farha, Omar K.'
'Julius, Richard L.'
'Lee, Mark W.'
'Huertas, Ramon E.'
'Knobler, Carolyn B.'
'Hawthorne, M. Frederick'
_publ_section_title
;
 Dodecaalkoxy dodecaboranes: Synthesis of Stable
 Derivatives of hypercloso-B12H12
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C84 H72 B12 Br12 O12'
_chemical_formula_weight         2362.06
_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                113.9030(10)
_cell_angle_beta                 101.2170(10)
_cell_angle_gamma                106.3740(10)
_cell_formula_units_Z            1
_cell_length_a                   13.2527(8)
_cell_length_b                   14.2625(9)
_cell_length_c                   14.6453(9)
_cell_measurement_temperature    298(2)
_cell_volume                     2272.7(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.726
_cod_database_code               4100897
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
B1 B 0.9809(4) 0.8882(4) 0.5276(4) 0.0285(10) Uani 1 1 d . . .
O1 O 0.9809(3) 0.8110(3) 0.5608(2) 0.0340(7) Uani 1 1 d . . .
C1 C 0.9471(4) 0.6928(4) 0.4890(4) 0.0411(12) Uani 1 1 d . . .
H1A H 0.9252 0.6779 0.4157 0.049 Uiso 1 1 calc R . .
H1B H 0.8830 0.6490 0.4980 0.049 Uiso 1 1 calc R . .
C1L C 1.0425(4) 0.6599(4) 0.5124(4) 0.0377(11) Uani 1 1 d . . .
C2L C 1.0855(5) 0.6673(5) 0.6103(5) 0.0510(14) Uani 1 1 d . . .
H2L H 1.0539 0.6925 0.6620 0.061 Uiso 1 1 calc R . .
C3L C 1.1743(5) 0.6379(5) 0.6328(5) 0.0550(15) Uani 1 1 d . . .
H3L H 1.2038 0.6451 0.6995 0.066 Uiso 1 1 calc R . .
C4L C 1.2183(5) 0.5978(4) 0.5549(5) 0.0455(12) Uani 1 1 d . . .
C5L C 1.1777(5) 0.5885(5) 0.4573(5) 0.0547(15) Uani 1 1 d . . .
H5L H 1.2083 0.5609 0.4054 0.066 Uiso 1 1 calc R . .
C6L C 1.0899(5) 0.6209(5) 0.4362(4) 0.0481(13) Uani 1 1 d . . .
H6L H 1.0629 0.6163 0.3703 0.058 Uiso 1 1 calc R . .
Br1 Br 1.33781(6) 0.55334(7) 0.58360(7) 0.0691(2) Uani 1 1 d . . .
B2 B 1.0228(4) 1.0312(4) 0.6333(4) 0.0280(10) Uani 1 1 d . . .
O2 O 1.0478(3) 1.0656(3) 0.7411(2) 0.0349(7) Uani 1 1 d . . .
C2 C 0.9694(4) 1.0254(4) 0.7837(4) 0.0403(11) Uani 1 1 d . . .
H2A H 0.9529 0.9471 0.7612 0.048 Uiso 1 1 calc R . .
H2B H 0.9000 1.0318 0.7575 0.048 Uiso 1 1 calc R . .
C7L C 1.0180(4) 1.0933(4) 0.9040(4) 0.0357(10) Uani 1 1 d . . .
C8L C 1.1317(4) 1.1617(5) 0.9591(4) 0.0415(12) Uani 1 1 d . . .
H8L H 1.1799 1.1658 0.9211 0.050 Uiso 1 1 calc R . .
C9L C 1.1744(5) 1.2236(5) 1.0691(4) 0.0428(12) Uani 1 1 d . . .
H9L H 1.2502 1.2706 1.1052 0.051 Uiso 1 1 calc R . .
C10L C 1.1025(5) 1.2146(4) 1.1246(4) 0.0400(11) Uani 1 1 d . . .
C11L C 0.9893(5) 1.1471(5) 1.0726(4) 0.0492(13) Uani 1 1 d . . .
H11L H 0.9417 1.1423 1.1111 0.059 Uiso 1 1 calc R . .
C12L C 0.9478(5) 1.0865(5) 0.9623(4) 0.0465(13) Uani 1 1 d . . .
H12L H 0.8716 1.0405 0.9266 0.056 Uiso 1 1 calc R . .
Br2 Br 1.16185(6) 1.29779(5) 1.27641(4) 0.05619(18) Uani 1 1 d . . .
B3 B 1.1246(4) 1.0064(4) 0.5757(4) 0.0291(10) Uani 1 1 d . . .
O3 O 1.2223(3) 1.0041(3) 0.6236(3) 0.0343(7) Uani 1 1 d . . .
C3 C 1.2343(4) 0.9802(4) 0.7106(4) 0.0381(11) Uani 1 1 d . . .
H3A H 1.1655 0.9207 0.6962 0.046 Uiso 1 1 calc R . .
H3B H 1.2476 1.0463 0.7756 0.046 Uiso 1 1 calc R . .
C13L C 1.3306(4) 0.9454(4) 0.7250(4) 0.0373(11) Uani 1 1 d . . .
C14L C 1.3640(5) 0.9332(5) 0.8135(5) 0.0515(14) Uani 1 1 d . . .
H14L H 1.3272 0.9475 0.8624 0.062 Uiso 1 1 calc R . .
C15L C 1.4520(6) 0.8996(6) 0.8306(5) 0.0621(17) Uani 1 1 d . . .
H15L H 1.4742 0.8914 0.8903 0.075 Uiso 1 1 calc R . .
C16L C 1.5045(5) 0.8793(6) 0.7580(6) 0.0631(17) Uani 1 1 d . . .
C17L C 1.4736(6) 0.8895(7) 0.6694(6) 0.072(2) Uani 1 1 d . . .
H17L H 1.5101 0.8739 0.6203 0.086 Uiso 1 1 calc R . .
C18L C 1.3867(5) 0.9236(6) 0.6538(5) 0.0573(16) Uani 1 1 d . . .
H18L H 1.3657 0.9320 0.5941 0.069 Uiso 1 1 calc R . .
Br3 Br 1.62566(7) 0.83457(9) 0.78204(9) 0.1013(3) Uani 1 1 d . . .
B4 B 1.0500(4) 0.9031(4) 0.4271(4) 0.0289(10) Uani 1 1 d . . .
O4 O 1.0777(3) 0.8162(3) 0.3739(3) 0.0375(8) Uani 1 1 d . . .
C4 C 1.1804(4) 0.8305(5) 0.3514(4) 0.0425(12) Uani 1 1 d . . .
H4A H 1.2189 0.7930 0.3776 0.051 Uiso 1 1 calc R . .
H4B H 1.2291 0.9096 0.3884 0.051 Uiso 1 1 calc R . .
C19L C 1.1574(5) 0.7838(5) 0.2343(4) 0.0438(12) Uani 1 1 d . . .
C20L C 1.0575(5) 0.6979(5) 0.1588(5) 0.0553(15) Uani 1 1 d . . .
H20L H 0.9998 0.6720 0.1811 0.066 Uiso 1 1 calc R . .
C21L C 1.0402(8) 0.6487(7) 0.0508(5) 0.079(2) Uani 1 1 d . . .
H21L H 0.9718 0.5909 0.0014 0.095 Uiso 1 1 calc R . .
C22L C 1.1229(9) 0.6854(8) 0.0188(6) 0.083(2) Uani 1 1 d . . .
C23L C 1.2217(8) 0.7712(8) 0.0874(7) 0.082(2) Uani 1 1 d . . .
H23L H 1.2774 0.7965 0.0628 0.099 Uiso 1 1 calc R . .
C24L C 1.2394(6) 0.8221(6) 0.1976(6) 0.0662(18) Uani 1 1 d . . .
H24L H 1.3070 0.8820 0.2458 0.079 Uiso 1 1 calc R . .
Br4 Br 1.10014(14) 0.61536(13) -0.13056(8) 0.1424(5) Uani 1 1 d . . .
B5 B 0.8983(4) 0.8654(4) 0.4059(4) 0.0291(10) Uani 1 1 d . . .
O5 O 0.8164(3) 0.7595(3) 0.3337(2) 0.0359(7) Uani 1 1 d . . .
C5 C 0.7597(6) 0.7288(5) 0.2274(4) 0.0597(18) Uani 1 1 d . . .
H5A H 0.8139 0.7504 0.1960 0.072 Uiso 1 1 calc R . .
H5B H 0.7107 0.7679 0.2263 0.072 Uiso 1 1 calc R . .
C25L C 0.6910(4) 0.6040(4) 0.1628(4) 0.0425(12) Uani 1 1 d . . .
C26L C 0.6379(8) 0.5446(6) 0.2042(5) 0.086(3) Uani 1 1 d . . .
H26L H 0.6459 0.5812 0.2758 0.103 Uiso 1 1 calc R . .
C27L C 0.5721(8) 0.4311(6) 0.1433(6) 0.091(3) Uani 1 1 d . . .
H27L H 0.5355 0.3918 0.1731 0.109 Uiso 1 1 calc R . .
C28L C 0.5619(5) 0.3784(5) 0.0403(5) 0.0581(16) Uani 1 1 d . . .
C29L C 0.6152(8) 0.4352(6) -0.0030(6) 0.095(3) Uani 1 1 d . . .
H29L H 0.6078 0.3985 -0.0744 0.114 Uiso 1 1 calc R . .
C30L C 0.6805(7) 0.5478(6) 0.0598(5) 0.081(2) Uani 1 1 d . . .
H30L H 0.7185 0.5865 0.0303 0.097 Uiso 1 1 calc R . .
Br5 Br 0.47468(8) 0.22123(6) -0.04616(7) 0.0933(3) Uani 1 1 d . . .
B6 B 0.8789(4) 0.9536(4) 0.5303(4) 0.0289(10) Uani 1 1 d . . .
O6 O 0.7814(3) 0.9188(3) 0.5511(3) 0.0362(7) Uani 1 1 d . . .
C6 C 0.7271(4) 0.8077(5) 0.5325(4) 0.0426(12) Uani 1 1 d . . .
H6A H 0.7261 0.8103 0.5995 0.051 Uiso 1 1 calc R . .
H6B H 0.7695 0.7644 0.5050 0.051 Uiso 1 1 calc R . .
C31L C 0.6082(4) 0.7504(4) 0.4542(4) 0.0363(10) Uani 1 1 d . . .
C32L C 0.5383(4) 0.6521(5) 0.4441(5) 0.0460(13) Uani 1 1 d . . .
H32L H 0.5635 0.6258 0.4888 0.055 Uiso 1 1 calc R . .
C33L C 0.4298(4) 0.5912(5) 0.3678(5) 0.0472(13) Uani 1 1 d . . .
H33L H 0.3834 0.5239 0.3601 0.057 Uiso 1 1 calc R . .
C34L C 0.3936(4) 0.6325(5) 0.3051(4) 0.0444(12) Uani 1 1 d . . .
C35L C 0.4605(5) 0.7326(5) 0.3153(5) 0.0511(14) Uani 1 1 d . . .
H35L H 0.4338 0.7605 0.2728 0.061 Uiso 1 1 calc R . .
C36L C 0.5678(4) 0.7903(5) 0.3902(5) 0.0468(13) Uani 1 1 d . . .
H36L H 0.6138 0.8576 0.3976 0.056 Uiso 1 1 calc R . .
Br6 Br 0.24453(5) 0.55050(6) 0.20252(5) 0.0657(2) 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
B1 O1 1.371(6) . ?
B1 B5 1.747(7) . ?
B1 B2 1.826(7) . ?
B1 B6 1.844(7) . ?
B1 B3 1.916(7) . ?
B1 B4 1.928(7) . ?
O1 C1 1.450(6) . ?
C1 C1L 1.494(7) . ?
C1L C6L 1.384(8) . ?
C1L C2L 1.385(7) . ?
C2L C3L 1.382(8) . ?
C3L C4L 1.373(8) . ?
C4L C5L 1.362(8) . ?
C4L Br1 1.901(5) . ?
C5L C6L 1.394(8) . ?
B2 O2 1.386(6) . ?
B2 B3 1.768(7) . ?
B2 B4 1.854(7) 2_776 ?
B2 B6 1.864(7) . ?
B2 B5 1.910(7) 2_776 ?
O2 C2 1.415(6) . ?
C2 C7L 1.510(7) . ?
C7L C12L 1.389(7) . ?
C7L C8L 1.390(7) . ?
C8L C9L 1.381(7) . ?
C9L C10L 1.379(7) . ?
C10L C11L 1.380(8) . ?
C10L Br2 1.904(5) . ?
C11L C12L 1.383(8) . ?
B3 O3 1.364(6) . ?
B3 B6 1.855(7) 2_776 ?
B3 B5 1.858(7) 2_776 ?
B3 B4 1.905(7) . ?
O3 C3 1.437(6) . ?
C3 C13L 1.503(7) . ?
C13L C18L 1.381(8) . ?
C13L C14L 1.382(7) . ?
C14L C15L 1.396(8) . ?
C15L C16L 1.361(10) . ?
C16L C17L 1.362(10) . ?
C16L Br3 1.910(6) . ?
C17L C18L 1.385(8) . ?
B4 O4 1.365(6) . ?
B4 B6 1.763(7) 2_776 ?
B4 B2 1.854(7) 2_776 ?
B4 B5 1.855(7) . ?
O4 C4 1.439(6) . ?
C4 C19L 1.495(8) . ?
C19L C20L 1.376(8) . ?
C19L C24L 1.378(8) . ?
C20L C21L 1.384(9) . ?
C21L C22L 1.331(12) . ?
C22L C23L 1.345(12) . ?
C22L Br4 1.917(8) . ?
C23L C24L 1.411(11) . ?
B5 O5 1.383(6) . ?
B5 B3 1.858(7) 2_776 ?
B5 B6 1.865(7) . ?
B5 B2 1.910(7) 2_776 ?
O5 C5 1.409(6) . ?
C5 C25L 1.509(7) . ?
C25L C30L 1.345(8) . ?
C25L C26L 1.353(9) . ?
C26L C27L 1.381(9) . ?
C27L C28L 1.344(10) . ?
C28L C29L 1.351(10) . ?
C28L Br5 1.906(5) . ?
C29L C30L 1.373(9) . ?
B6 O6 1.385(6) . ?
B6 B4 1.763(7) 2_776 ?
B6 B3 1.855(7) 2_776 ?
O6 C6 1.426(6) . ?
C6 C31L 1.509(7) . ?
C31L C32L 1.377(7) . ?
C31L C36L 1.378(7) . ?
C32L C33L 1.398(8) . ?
C33L C34L 1.359(8) . ?
C34L C35L 1.382(8) . ?
C34L Br6 1.910(5) . ?
C35L C36L 1.380(7) . ?
