#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/08/4100898.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_4100898
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                104.6350(10)
_cell_angle_beta                 112.7030(10)
_cell_angle_gamma                109.6930(10)
_cell_formula_units_Z            1
_cell_length_a                   13.8938(10)
_cell_length_b                   14.1981(10)
_cell_length_c                   14.5566(11)
_cell_measurement_temperature    298(2)
_cell_volume                     2238.9(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.752
_cod_database_code               4100898
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 0.3913(5) 0.5311(4) 0.9259(4) 0.0248(10) Uani 1 1 d . . .
O1 O 0.3032(3) 0.5537(3) 0.8656(3) 0.0323(7) Uani 1 1 d . . .
C1 C 0.2574(5) 0.5247(5) 0.7507(4) 0.0389(12) Uani 1 1 d . . .
H1A H 0.2979 0.4902 0.7258 0.047 Uiso 1 1 calc R . .
H1B H 0.2740 0.5919 0.7401 0.047 Uiso 1 1 calc R . .
C10 C 0.1255(5) 0.4462(4) 0.6817(4) 0.0352(11) Uani 1 1 d . . .
C11 C 0.0641(5) 0.3937(4) 0.7267(5) 0.0388(12) Uani 1 1 d . . .
H11 H 0.1047 0.4068 0.8004 0.047 Uiso 1 1 calc R . .
C12 C -0.0568(5) 0.3226(5) 0.6606(6) 0.0498(15) Uani 1 1 d . . .
C13 C -0.1199(6) 0.2972(7) 0.5502(7) 0.072(2) Uani 1 1 d . . .
H13 H -0.2017 0.2484 0.5066 0.087 Uiso 1 1 calc R . .
C14 C -0.0557(7) 0.3478(7) 0.5058(6) 0.079(2) Uani 1 1 d . . .
H14 H -0.0956 0.3311 0.4309 0.095 Uiso 1 1 calc R . .
C15 C 0.0639(6) 0.4211(6) 0.5703(6) 0.0570(16) Uani 1 1 d . . .
H15 H 0.1043 0.4544 0.5393 0.068 Uiso 1 1 calc R . .
Br1 Br -0.13977(7) 0.25868(6) 0.72480(8) 0.0774(3) Uani 1 1 d . . .
B2 B 0.4459(5) 0.5693(4) 1.0656(4) 0.0250(10) Uani 1 1 d . . .
O2 O 0.4135(3) 0.6215(3) 1.1341(3) 0.0349(8) Uani 1 1 d . . .
C2 C 0.3124(5) 0.6369(4) 1.0959(5) 0.0382(12) Uani 1 1 d . . .
H2A H 0.2483 0.5809 1.0955 0.046 Uiso 1 1 calc R . .
H2B H 0.2848 0.6287 1.0207 0.046 Uiso 1 1 calc R . .
C20 C 0.3449(5) 0.7520(4) 1.1712(4) 0.0319(11) Uani 1 1 d . . .
C21 C 0.2721(5) 0.7971(4) 1.1306(5) 0.0396(12) Uani 1 1 d . . .
H21 H 0.2065 0.7585 1.0586 0.048 Uiso 1 1 calc R . .
C22 C 0.3008(6) 0.9025(5) 1.2018(6) 0.0465(15) Uani 1 1 d . . .
C23 C 0.3947(6) 0.9608(5) 1.3075(6) 0.0507(15) Uani 1 1 d . . .
H23 H 0.4113 1.0304 1.3529 0.061 Uiso 1 1 calc R . .
C24 C 0.4655(6) 0.9144(5) 1.3465(6) 0.0584(17) Uani 1 1 d . . .
H24 H 0.5310 0.9535 1.4186 0.070 Uiso 1 1 calc R . .
C25 C 0.4394(5) 0.8095(5) 1.2784(5) 0.0466(14) Uani 1 1 d . . .
H25 H 0.4865 0.7783 1.3059 0.056 Uiso 1 1 calc R . .
Br2 Br 0.19761(9) 0.96041(7) 1.14649(7) 0.0763(3) Uani 1 1 d . . .
B3 B 0.3553(5) 0.4149(4) 0.9699(4) 0.0250(10) Uani 1 1 d . . .
O3 O 0.2406(3) 0.3670(3) 0.9494(3) 0.0353(8) Uani 1 1 d . . .
C3 C 0.1811(5) 0.2578(4) 0.9404(5) 0.0448(14) Uani 1 1 d . . .
H3A H 0.2332 0.2251 0.9484 0.054 Uiso 1 1 calc R . .
H3B H 0.1098 0.2109 0.8672 0.054 Uiso 1 1 calc R . .
C30 C 0.1473(5) 0.2604(4) 1.0262(5) 0.0397(13) Uani 1 1 d . . .
C31 C 0.1042(5) 0.3297(4) 1.0560(5) 0.0420(13) Uani 1 1 d . . .
H31 H 0.0993 0.3794 1.0257 0.050 Uiso 1 1 calc R . .
C32 C 0.0681(6) 0.3242(5) 1.1322(5) 0.0479(14) Uani 1 1 d . . .
C33 C 0.0731(7) 0.2539(6) 1.1781(6) 0.0622(18) Uani 1 1 d . . .
H33 H 0.0487 0.2527 1.2292 0.075 Uiso 1 1 calc R . .
C34 C 0.1155(8) 0.1829(7) 1.1479(8) 0.077(2) Uani 1 1 d . . .
H34 H 0.1187 0.1329 1.1782 0.092 Uiso 1 1 calc R . .
C35 C 0.1528(7) 0.1866(6) 1.0726(7) 0.065(2) Uani 1 1 d . . .
H35 H 0.1817 0.1395 1.0530 0.078 Uiso 1 1 calc R . .
Br3 Br 0.00898(8) 0.42003(7) 1.17472(7) 0.0794(3) Uani 1 1 d . . .
B4 B 0.3970(5) 0.4012(4) 0.8605(5) 0.0282(11) Uani 1 1 d . . .
O4 O 0.3166(3) 0.3266(3) 0.7512(3) 0.0338(8) Uani 1 1 d . . .
C4 C 0.2208(5) 0.2200(4) 0.7172(4) 0.0423(13) Uani 1 1 d . . .
H4A H 0.1548 0.2284 0.7183 0.051 Uiso 1 1 calc R . .
H4B H 0.2479 0.1894 0.7684 0.051 Uiso 1 1 calc R . .
C40 C 0.1802(5) 0.1425(4) 0.6029(4) 0.0364(12) Uani 1 1 d . . .
C41 C 0.0915(5) 0.1392(4) 0.5113(5) 0.0427(13) Uani 1 1 d . . .
H41 H 0.0562 0.1833 0.5201 0.051 Uiso 1 1 calc R . .
C42 C 0.0583(6) 0.0668(5) 0.4063(5) 0.0530(16) Uani 1 1 d . . .
C43 C 0.1091(7) -0.0001(5) 0.3911(6) 0.064(2) Uani 1 1 d . . .
H43 H 0.0861 -0.0470 0.3202 0.077 Uiso 1 1 calc R . .
C44 C 0.1930(7) 0.0045(6) 0.4819(7) 0.069(2) Uani 1 1 d . . .
H44 H 0.2270 -0.0410 0.4734 0.083 Uiso 1 1 calc R . .
C45 C 0.2289(6) 0.0756(5) 0.5867(6) 0.0533(16) Uani 1 1 d . . .
H45 H 0.2877 0.0781 0.6479 0.064 Uiso 1 1 calc R . .
Br4 Br -0.06577(8) 0.05787(7) 0.28076(6) 0.0842(3) Uani 1 1 d . . .
B5 B 0.5084(5) 0.5319(4) 0.8935(4) 0.0247(10) Uani 1 1 d . . .
O5 O 0.5268(3) 0.5686(3) 0.8196(3) 0.0342(8) Uani 1 1 d . . .
C5 C 0.5069(6) 0.4963(5) 0.7176(5) 0.0463(14) Uani 1 1 d . . .
H5A H 0.4484 0.4206 0.6939 0.056 Uiso 1 1 calc R . .
H5B H 0.5808 0.4970 0.7293 0.056 Uiso 1 1 calc R . .
C50 C 0.4633(5) 0.5325(5) 0.6294(5) 0.0447(13) Uani 1 1 d . . .
C51 C 0.5435(6) 0.6219(5) 0.6289(5) 0.0517(15) Uani 1 1 d . . .
H51 H 0.6241 0.6579 0.6831 0.062 Uiso 1 1 calc R . .
C52 C 0.5058(8) 0.6588(6) 0.5488(6) 0.0579(17) Uani 1 1 d . . .
C53 C 0.3889(10) 0.6087(8) 0.4720(7) 0.086(3) Uani 1 1 d . . .
H53 H 0.3650 0.6350 0.4195 0.103 Uiso 1 1 calc R . .
C54 C 0.3033(8) 0.5206(8) 0.4678(6) 0.078(2) Uani 1 1 d . . .
H54 H 0.2228 0.4880 0.4149 0.094 Uiso 1 1 calc R . .
C55 C 0.3439(7) 0.4815(7) 0.5484(6) 0.069(2) Uani 1 1 d . . .
H55 H 0.2888 0.4202 0.5465 0.083 Uiso 1 1 calc R . .
Br5 Br 0.61914(11) 0.77420(7) 0.54411(8) 0.0954(4) Uani 1 1 d . . .
B6 B 0.5507(5) 0.6407(4) 1.0259(4) 0.0259(11) Uani 1 1 d . . .
O6 O 0.5915(3) 0.7535(3) 1.0485(3) 0.0342(8) Uani 1 1 d . . .
C6 C 0.5152(5) 0.7993(4) 1.0243(7) 0.0575(18) Uani 1 1 d . . .
H6A H 0.4652 0.7806 1.0556 0.069 Uiso 1 1 calc R . .
H6B H 0.4636 0.7677 0.9446 0.069 Uiso 1 1 calc R . .
C60 C 0.5864(5) 0.9246(4) 1.0715(5) 0.0409(13) Uani 1 1 d . . .
C61 C 0.5664(5) 0.9902(4) 1.1412(5) 0.0422(13) Uani 1 1 d . . .
H61 H 0.5131 0.9581 1.1621 0.051 Uiso 1 1 calc R . .
C62 C 0.6265(5) 1.1040(4) 1.1796(5) 0.0395(12) Uani 1 1 d . . .
C63 C 0.7100(5) 1.1544(4) 1.1555(5) 0.0444(13) Uani 1 1 d . . .
H63 H 0.7523 1.2316 1.1850 0.053 Uiso 1 1 calc R . .
C64 C 0.7301(5) 1.0873(5) 1.0855(5) 0.0452(13) Uani 1 1 d . . .
H64 H 0.7860 1.1197 1.0673 0.054 Uiso 1 1 calc R . .
C65 C 0.6683(5) 0.9740(4) 1.0434(5) 0.0448(13) Uani 1 1 d . . .
H65 H 0.6813 0.9297 0.9956 0.054 Uiso 1 1 calc R . .
Br6 Br 0.59573(7) 1.19476(5) 1.27372(6) 0.0652(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 1.397(6) . ?
B1 B2 1.726(7) . ?
B1 B5 1.858(7) . ?
B1 B6 1.868(8) . ?
B1 B4 1.894(7) . ?
B1 B3 1.900(7) . ?
O1 C1 1.423(6) . ?
C1 C10 1.499(7) . ?
C10 C15 1.386(8) . ?
C10 C11 1.400(7) . ?
C11 C12 1.374(8) . ?
C12 C13 1.373(10) . ?
C12 Br1 1.892(6) . ?
C13 C14 1.407(11) . ?
C14 C15 1.365(10) . ?
B2 O2 1.395(5) . ?
B2 B6 1.853(7) . ?
B2 B4 1.855(8) 2_667 ?
B2 B3 1.890(7) . ?
B2 B5 1.892(7) 2_667 ?
O2 C2 1.413(6) . ?
C2 C20 1.514(6) . ?
C20 C25 1.370(8) . ?
C20 C21 1.396(7) . ?
C21 C22 1.402(8) . ?
C22 C23 1.355(9) . ?
C22 Br2 1.901(6) . ?
C23 C24 1.385(9) . ?
C24 C25 1.395(8) . ?
B3 O3 1.374(6) . ?
B3 B6 1.730(7) 2_667 ?
B3 B5 1.866(8) 2_667 ?
B3 B4 1.883(7) . ?
O3 C3 1.434(6) . ?
C3 C30 1.492(7) . ?
C30 C31 1.377(7) . ?
C30 C35 1.389(8) . ?
C31 C32 1.390(8) . ?
C32 C33 1.340(9) . ?
C32 Br3 1.906(6) . ?
C33 C34 1.390(9) . ?
C34 C35 1.387(10) . ?
B4 O4 1.371(6) . ?
B4 B5 1.764(7) . ?
B4 B2 1.855(8) 2_667 ?
B4 B6 1.865(7) 2_667 ?
O4 C4 1.436(6) . ?
C4 C40 1.493(7) . ?
C40 C45 1.363(8) . ?
C40 C41 1.399(8) . ?
C41 C42 1.396(8) . ?
C42 C43 1.383(10) . ?
C42 Br4 1.906(7) . ?
C43 C44 1.351(11) . ?
C44 C45 1.376(9) . ?
B5 O5 1.377(6) . ?
B5 B6 1.859(7) . ?
B5 B3 1.866(8) 2_667 ?
B5 B2 1.892(7) 2_667 ?
O5 C5 1.435(6) . ?
C5 C50 1.491(8) . ?
C50 C51 1.382(8) . ?
C50 C55 1.384(9) . ?
C51 C52 1.390(9) . ?
C52 C53 1.346(12) . ?
C52 Br5 1.889(7) . ?
C53 C54 1.373(12) . ?
C54 C55 1.426(11) . ?
B6 O6 1.404(6) . ?
B6 B3 1.730(7) 2_667 ?
B6 B4 1.865(7) 2_667 ?
O6 C6 1.401(6) . ?
C6 C60 1.513(7) . ?
C60 C61 1.374(8) . ?
C60 C65 1.385(8) . ?
C61 C62 1.377(7) . ?
C62 C63 1.365(8) . ?
C62 Br6 1.911(5) . ?
C63 C64 1.390(8) . ?
C64 C65 1.366(8) . ?
