#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/08/4100896.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_4100896
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 Cl12 O12'
_chemical_formula_weight         1828.54
_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                113.052(2)
_cell_angle_beta                 101.158(2)
_cell_angle_gamma                106.955(2)
_cell_formula_units_Z            1
_cell_length_a                   13.0473(14)
_cell_length_b                   14.0975(15)
_cell_length_c                   14.3672(16)
_cell_measurement_temperature    298(2)
_cell_volume                     2179.1(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.393
_cod_database_code               4100896
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 0.4758(3) 0.4687(2) 0.8649(2) 0.0296(6) Uani 1 1 d . . .
O1 O 0.45020(16) 0.43452(16) 0.75534(14) 0.0375(5) Uani 1 1 d . . .
C1 C 0.5311(3) 0.4730(3) 0.7111(2) 0.0429(7) Uani 1 1 d . . .
H1A H 0.6006 0.4651 0.7379 0.051 Uiso 1 1 calc R . .
H1B H 0.5501 0.5522 0.7328 0.051 Uiso 1 1 calc R . .
C1L C 0.4816(3) 0.4051(2) 0.5902(2) 0.0375(6) Uani 1 1 d . . .
C2L C 0.3673(3) 0.3355(3) 0.5345(2) 0.0430(7) Uani 1 1 d . . .
H2L H 0.3178 0.3306 0.5728 0.052 Uiso 1 1 calc R . .
C3L C 0.3243(3) 0.2727(3) 0.4231(2) 0.0464(7) Uani 1 1 d . . .
H3L H 0.2470 0.2256 0.3867 0.056 Uiso 1 1 calc R . .
C4L C 0.3979(3) 0.2811(3) 0.3671(2) 0.0449(7) Uani 1 1 d . . .
C5L C 0.5120(3) 0.3498(3) 0.4198(3) 0.0499(8) Uani 1 1 d . . .
H5L H 0.5607 0.3550 0.3809 0.060 Uiso 1 1 calc R . .
C6L C 0.5543(3) 0.4114(3) 0.5313(2) 0.0475(8) Uani 1 1 d . . .
H6L H 0.6319 0.4574 0.5673 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.34350(9) 0.20362(8) 0.22645(6) 0.0652(3) Uani 1 1 d . . .
B2 B 0.5179(3) 0.6117(3) 0.9698(2) 0.0309(6) Uani 1 1 d . . .
O2 O 0.51762(16) 0.68984(15) 0.93507(15) 0.0366(4) Uani 1 1 d . . .
C2 C 0.5523(3) 0.8085(2) 1.0054(2) 0.0433(7) Uani 1 1 d . . .
H2A H 0.6163 0.8524 0.9939 0.052 Uiso 1 1 calc R . .
H2B H 0.5767 0.8244 1.0801 0.052 Uiso 1 1 calc R . .
C7L C 0.4547(3) 0.8415(2) 0.9831(2) 0.0397(7) Uani 1 1 d . . .
C8L C 0.4101(3) 0.8837(3) 1.0621(3) 0.0527(8) Uani 1 1 d . . .
H8L H 0.4407 0.8913 1.1300 0.063 Uiso 1 1 calc R . .
C9L C 0.3206(3) 0.9149(3) 1.0416(3) 0.0596(9) Uani 1 1 d . . .
H9L H 0.2916 0.9439 1.0955 0.072 Uiso 1 1 calc R . .
C10L C 0.2753(3) 0.9026(3) 0.9415(3) 0.0502(8) Uani 1 1 d . . .
C11L C 0.3170(3) 0.8607(3) 0.8608(3) 0.0554(9) Uani 1 1 d . . .
H11L H 0.2847 0.8520 0.7928 0.067 Uiso 1 1 calc R . .
C12L C 0.4080(3) 0.8318(3) 0.8829(3) 0.0520(8) Uani 1 1 d . . .
H12L H 0.4384 0.8054 0.8295 0.062 Uiso 1 1 calc R . .
Cl2 Cl 0.16267(9) 0.94263(10) 0.91558(10) 0.0776(3) Uani 1 1 d . . .
B3 B 0.3739(3) 0.4927(3) 0.9232(2) 0.0317(7) Uani 1 1 d . . .
O3 O 0.27307(16) 0.49441(16) 0.87512(15) 0.0374(5) Uani 1 1 d . . .
C3 C 0.2580(3) 0.5156(3) 0.7844(2) 0.0396(7) Uani 1 1 d . . .
H3A H 0.2418 0.4476 0.7194 0.047 Uiso 1 1 calc R . .
H3B H 0.3279 0.5740 0.7954 0.047 Uiso 1 1 calc R . .
C13L C 0.1614(2) 0.5521(2) 0.7708(2) 0.0398(7) Uani 1 1 d . . .
C14L C 0.1099(3) 0.5797(3) 0.8456(3) 0.0615(10) Uani 1 1 d . . .
H14L H 0.1335 0.5739 0.9078 0.074 Uiso 1 1 calc R . .
C15L C 0.0231(4) 0.6163(4) 0.8311(3) 0.0760(12) Uani 1 1 d . . .
H15L H -0.0110 0.6350 0.8829 0.091 Uiso 1 1 calc R . .
C16L C -0.0116(3) 0.6244(3) 0.7386(3) 0.0641(10) Uani 1 1 d . . .
C17L C 0.0388(3) 0.5983(3) 0.6633(3) 0.0656(10) Uani 1 1 d . . .
H17L H 0.0151 0.6043 0.6014 0.079 Uiso 1 1 calc R . .
C18L C 0.1254(3) 0.5626(3) 0.6794(3) 0.0562(9) Uani 1 1 d . . .
H18L H 0.1602 0.5453 0.6280 0.067 Uiso 1 1 calc R . .
Cl3 Cl -0.12135(11) 0.66923(13) 0.71899(12) 0.1069(5) Uani 1 1 d . . .
B4 B 0.3970(3) 0.3642(3) 0.9058(2) 0.0308(6) Uani 1 1 d . . .
O4 O 0.31376(16) 0.25677(15) 0.83415(15) 0.0391(5) Uani 1 1 d . . .
C4 C 0.2580(4) 0.2236(3) 0.7253(2) 0.0631(10) Uani 1 1 d . . .
H4A H 0.3144 0.2459 0.6942 0.076 Uiso 1 1 calc R . .
H4B H 0.2077 0.2619 0.7213 0.076 Uiso 1 1 calc R . .
C19L C 0.1895(3) 0.0983(2) 0.6614(2) 0.0458(7) Uani 1 1 d . . .
C20L C 0.1368(4) 0.0380(3) 0.7053(3) 0.0778(13) Uani 1 1 d . . .
H20L H 0.1460 0.0741 0.7781 0.093 Uiso 1 1 calc R . .
C21L C 0.0699(4) -0.0759(3) 0.6437(3) 0.0812(14) Uani 1 1 d . . .
H21L H 0.0337 -0.1162 0.6746 0.097 Uiso 1 1 calc R . .
C22L C 0.0571(3) -0.1290(3) 0.5384(3) 0.0639(10) Uani 1 1 d . . .
C23L C 0.1102(5) -0.0705(3) 0.4939(3) 0.0909(16) Uani 1 1 d . . .
H23L H 0.1019 -0.1071 0.4214 0.109 Uiso 1 1 calc R . .
C24L C 0.1767(4) 0.0438(3) 0.5560(3) 0.0763(13) Uani 1 1 d . . .
H24L H 0.2131 0.0838 0.5249 0.092 Uiso 1 1 calc R . .
Cl4 Cl -0.02624(13) -0.27351(8) 0.45905(10) 0.1094(5) Uani 1 1 d . . .
B5 B 0.5513(3) 0.4032(3) 0.9270(2) 0.0322(7) Uani 1 1 d . . .
O5 O 0.57889(17) 0.31598(16) 0.87305(16) 0.0407(5) Uani 1 1 d . . .
C5 C 0.6835(3) 0.3308(3) 0.8509(2) 0.0445(7) Uani 1 1 d . . .
H5A H 0.7227 0.2935 0.8789 0.053 Uiso 1 1 calc R . .
H5B H 0.7331 0.4105 0.8871 0.053 Uiso 1 1 calc R . .
C25L C 0.6597(3) 0.2821(3) 0.7306(3) 0.0483(8) Uani 1 1 d . . .
C26L C 0.5582(4) 0.1950(3) 0.6554(3) 0.0632(10) Uani 1 1 d . . .
H26L H 0.4996 0.1681 0.6784 0.076 Uiso 1 1 calc R . .
C27L C 0.5414(5) 0.1466(4) 0.5465(3) 0.0912(15) Uani 1 1 d . . .
H27L H 0.4715 0.0883 0.4973 0.109 Uiso 1 1 calc R . .
C28L C 0.6218(7) 0.1814(6) 0.5122(4) 0.1007(18) Uani 1 1 d . . .
C29L C 0.7248(6) 0.2694(6) 0.5805(5) 0.1023(19) Uani 1 1 d . . .
H29L H 0.7806 0.2942 0.5537 0.123 Uiso 1 1 calc R . .
C30L C 0.7453(4) 0.3229(4) 0.6947(4) 0.0757(12) Uani 1 1 d . . .
H30L H 0.8142 0.3834 0.7432 0.091 Uiso 1 1 calc R . .
Cl5 Cl 0.6041(2) 0.1206(2) 0.37483(12) 0.1800(10) Uani 1 1 d . . .
B6 B 0.6218(3) 0.5463(3) 0.9679(2) 0.0315(7) Uani 1 1 d . . .
O6 O 0.72128(16) 0.58394(16) 0.94543(15) 0.0388(5) Uani 1 1 d . . .
C6 C 0.7760(3) 0.6968(3) 0.9645(3) 0.0462(8) Uani 1 1 d . . .
H6A H 0.7316 0.7389 0.9909 0.055 Uiso 1 1 calc R . .
H6B H 0.7785 0.6956 0.8970 0.055 Uiso 1 1 calc R . .
C31L C 0.8962(2) 0.7557(2) 1.0456(2) 0.0390(7) Uani 1 1 d . . .
C32L C 0.9374(3) 0.7124(3) 1.1084(3) 0.0481(8) Uani 1 1 d . . .
H32L H 0.8915 0.6429 1.0995 0.058 Uiso 1 1 calc R . .
C33L C 1.0472(3) 0.7722(3) 1.1848(3) 0.0552(9) Uani 1 1 d . . .
H33L H 1.0755 0.7427 1.2264 0.066 Uiso 1 1 calc R . .
C34L C 1.1134(3) 0.8753(3) 1.1980(3) 0.0512(8) Uani 1 1 d . . .
C35L C 1.0744(3) 0.9197(3) 1.1366(3) 0.0530(8) Uani 1 1 d . . .
H35L H 1.1203 0.9898 1.1467 0.064 Uiso 1 1 calc R . .
C36L C 0.9665(3) 0.8593(3) 1.0597(3) 0.0477(8) Uani 1 1 d . . .
H36L H 0.9402 0.8882 1.0166 0.057 Uiso 1 1 calc R . .
Cl6 Cl 1.25161(8) 0.95108(9) 1.29473(8) 0.0766(3) 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 1.389(3) . ?
B1 B3 1.748(4) . ?
B1 B2 1.814(4) . ?
B1 B6 1.855(4) . ?
B1 B5 1.858(4) . ?
B1 B4 1.898(4) . ?
O1 C1 1.417(3) . ?
C1 C1L 1.502(4) . ?
C1L C2L 1.377(4) . ?
C1L C6L 1.394(4) . ?
C2L C3L 1.384(4) . ?
C3L C4L 1.375(4) . ?
C4L C5L 1.369(5) . ?
C4L Cl1 1.745(3) . ?
C5L C6L 1.383(4) . ?
B2 O2 1.377(3) . ?
B2 B4 1.755(4) 2_667 ?
B2 B6 1.848(4) . ?
B2 B3 1.894(4) . ?
B2 B5 1.926(4) 2_667 ?
O2 C2 1.443(3) . ?
C2 C7L 1.497(4) . ?
C7L C8L 1.382(4) . ?
C7L C12L 1.386(4) . ?
C8L C9L 1.382(5) . ?
C9L C10L 1.366(5) . ?
C10L C11L 1.372(4) . ?
C10L Cl2 1.747(3) . ?
C11L C12L 1.384(5) . ?
B3 O3 1.375(3) . ?
B3 B6 1.846(4) 2_667 ?
B3 B4 1.851(4) . ?
B3 B5 1.901(4) 2_667 ?
O3 C3 1.437(3) . ?
C3 C13L 1.501(4) . ?
C13L C14L 1.366(4) . ?
C13L C18L 1.385(4) . ?
C14L C15L 1.387(5) . ?
C15L C16L 1.379(5) . ?
C16L C17L 1.357(5) . ?
C16L Cl3 1.743(4) . ?
C17L C18L 1.381(5) . ?
B4 O4 1.386(3) . ?
B4 B2 1.755(4) 2_667 ?
B4 B5 1.853(4) . ?
B4 B6 1.873(4) 2_667 ?
O4 C4 1.408(3) . ?
C4 C19L 1.501(4) . ?
C19L C24L 1.352(4) . ?
C19L C20L 1.357(5) . ?
C20L C21L 1.376(5) . ?
C21L C22L 1.349(5) . ?
C22L C23L 1.350(6) . ?
C22L Cl4 1.744(3) . ?
C23L C24L 1.380(5) . ?
B5 O5 1.365(4) . ?
B5 B6 1.744(4) . ?
B5 B3 1.901(4) 2_667 ?
B5 B2 1.926(4) 2_667 ?
O5 C5 1.436(3) . ?
C5 C25L 1.515(4) . ?
C25L C26L 1.374(5) . ?
C25L C30L 1.387(5) . ?
C26L C27L 1.380(5) . ?
C27L C28L 1.294(8) . ?
C28L C29L 1.368(8) . ?
C28L Cl5 1.751(5) . ?
C29L C30L 1.441(7) . ?
B6 O6 1.401(4) . ?
B6 B3 1.846(4) 2_667 ?
B6 B4 1.873(4) 2_667 ?
O6 C6 1.427(3) . ?
C6 C31L 1.511(4) . ?
C31L C32L 1.382(4) . ?
C31L C36L 1.390(4) . ?
C32L C33L 1.389(5) . ?
C33L C34L 1.372(5) . ?
C34L C35L 1.369(5) . ?
C34L Cl6 1.751(3) . ?
C35L C36L 1.375(5) . ?
