#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061791.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_4061791
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050683x
_journal_year                    2005
_chemical_formula_sum            'C26 H58 B10 Li4 O5'
_chemical_formula_weight         586.58
_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                115.7980(10)
_cell_angle_beta                 103.9120(10)
_cell_angle_gamma                95.7920(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9519(6)
_cell_length_b                   13.0868(7)
_cell_length_c                   14.9986(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1825.95(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.067
_cod_database_code               4061791
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
C1 C 0.0368(3) 0.0153(2) 0.2393(2) 0.0356(7) Uani 1 1 d . . .
C2 C 0.1799(3) 0.0593(2) 0.2459(2) 0.0343(7) Uani 1 1 d . . .
C11 C 0.2665(3) -0.0211(3) 0.2582(2) 0.0475(8) Uani 1 1 d . . .
H11A H 0.3490 0.0029 0.2514 0.057 Uiso 1 1 calc R . .
H11B H 0.2827 -0.0132 0.3277 0.057 Uiso 1 1 calc R . .
C12 C 0.2066(4) -0.1480(3) 0.1779(3) 0.0646(10) Uani 1 1 d . . .
H12A H 0.2600 -0.1961 0.1946 0.077 Uiso 1 1 calc R . .
H12B H 0.2063 -0.1583 0.1098 0.077 Uiso 1 1 calc R . .
C13 C 0.0687(4) -0.1903(3) 0.1724(3) 0.0667(11) Uani 1 1 d . . .
H13A H 0.0119 -0.2186 0.1018 0.080 Uiso 1 1 calc R . .
H13B H 0.0655 -0.2555 0.1871 0.080 Uiso 1 1 calc R . .
C14 C 0.0183(3) -0.0978(3) 0.2472(2) 0.0491(8) Uani 1 1 d . . .
H14A H 0.0631 -0.0810 0.3180 0.059 Uiso 1 1 calc R . .
H14B H -0.0731 -0.1275 0.2324 0.059 Uiso 1 1 calc R . .
C21 C 0.3826(4) 0.1566(4) 0.5705(3) 0.0834(13) Uani 1 1 d . . .
H21A H 0.4032 0.2413 0.6063 0.100 Uiso 1 1 calc R . .
H21B H 0.4284 0.1302 0.5197 0.100 Uiso 1 1 calc R . .
C22 C 0.4178(6) 0.1123(8) 0.6447(6) 0.164(3) Uani 1 1 d . . .
H22A H 0.4733 0.0590 0.6237 0.197 Uiso 1 1 calc R . .
H22B H 0.4653 0.1766 0.7134 0.197 Uiso 1 1 calc R . .
C23 C 0.3072(6) 0.0545(6) 0.6485(5) 0.135(3) Uani 1 1 d . . .
H23A H 0.2910 0.1004 0.7136 0.163 Uiso 1 1 calc R . .
H23B H 0.3171 -0.0205 0.6433 0.163 Uiso 1 1 calc R . .
C24 C 0.2009(5) 0.0386(4) 0.5603(3) 0.0892(15) Uani 1 1 d . . .
H24A H 0.1744 -0.0425 0.5067 0.107 Uiso 1 1 calc R . .
H24B H 0.1273 0.0611 0.5826 0.107 Uiso 1 1 calc R . .
C31 C -0.4551(6) -0.1104(9) 0.0721(4) 0.176(4) Uani 1 1 d . . .
H31A H -0.3824 -0.0911 0.1329 0.211 Uiso 1 1 calc R . .
H31B H -0.5002 -0.0478 0.0887 0.211 Uiso 1 1 calc R . .
C32 C -0.5392(9) -0.2172(10) 0.0405(8) 0.197(4) Uani 1 1 d . . .
H32A H -0.6057 -0.2039 0.0741 0.236 Uiso 1 1 calc R . .
H32B H -0.4917 -0.2674 0.0593 0.236 Uiso 1 1 calc R . .
C33 C -0.5968(7) -0.2707(7) -0.0714(7) 0.150(3) Uani 1 1 d . . .
H33A H -0.6848 -0.2619 -0.0898 0.180 Uiso 1 1 calc R . .
H33B H -0.5976 -0.3532 -0.1040 0.180 Uiso 1 1 calc R . .
C34 C -0.5149(5) -0.2086(6) -0.1029(4) 0.138(3) Uani 1 1 d . . .
H34A H -0.4818 -0.2630 -0.1542 0.165 Uiso 1 1 calc R . .
H34B H -0.5641 -0.1682 -0.1341 0.165 Uiso 1 1 calc R . .
C41 C 0.1419(6) 0.4656(5) 0.1007(4) 0.1032(17) Uani 1 1 d . . .
H41A H 0.0828 0.5048 0.0756 0.124 Uiso 1 1 calc R . .
H41B H 0.0945 0.3875 0.0787 0.124 Uiso 1 1 calc R . .
C42 C 0.2478(10) 0.4599(10) 0.0586(7) 0.230(6) Uani 1 1 d . . .
H42A H 0.2301 0.4829 0.0042 0.275 Uiso 1 1 calc R . .
H42B H 0.2604 0.3811 0.0289 0.275 Uiso 1 1 calc R . .
C43 C 0.3615(8) 0.5393(10) 0.1441(8) 0.186(4) Uani 1 1 d . . .
H43A H 0.4319 0.5003 0.1475 0.223 Uiso 1 1 calc R . .
H43B H 0.3891 0.6059 0.1350 0.223 Uiso 1 1 calc R . .
C44 C 0.3262(6) 0.5759(6) 0.2369(5) 0.123(2) Uani 1 1 d . . .
H44A H 0.3773 0.5502 0.2822 0.148 Uiso 1 1 calc R . .
H44B H 0.3439 0.6605 0.2741 0.148 Uiso 1 1 calc R . .
C51 C -0.0691(9) 0.5989(10) 0.2664(9) 0.248(7) Uani 1 1 d . . .
H51A H -0.0813 0.5455 0.1938 0.298 Uiso 1 1 calc R . .
H51B H -0.0095 0.6705 0.2853 0.298 Uiso 1 1 calc R . .
C52 C -0.1867(7) 0.6240(7) 0.2749(6) 0.149(3) Uani 1 1 d . . .
H52A H -0.2542 0.5818 0.2077 0.179 Uiso 1 1 calc R . .
H52B H -0.1816 0.7070 0.3021 0.179 Uiso 1 1 calc R . .
C53 C -0.2107(7) 0.5849(6) 0.3477(6) 0.142(3) Uani 1 1 d . . .
H53A H -0.2067 0.6510 0.4128 0.170 Uiso 1 1 calc R . .
H53B H -0.2955 0.5323 0.3183 0.170 Uiso 1 1 calc R . .
C54 C -0.1100(6) 0.5251(5) 0.3653(4) 0.1048(18) Uani 1 1 d . . .
H54A H -0.0724 0.5514 0.4394 0.126 Uiso 1 1 calc R . .
H54B H -0.1455 0.4414 0.3301 0.126 Uiso 1 1 calc R . .
C61 C 0.2498(6) 0.6991(4) 0.5114(4) 0.121(2) Uani 1 1 d . . .
H61A H 0.1713 0.6983 0.5306 0.146 Uiso 1 1 calc R . .
H61B H 0.2501 0.7460 0.4761 0.146 Uiso 1 1 calc R . .
C62 C 0.3644(4) 0.7480(4) 0.6051(3) 0.0877(14) Uani 1 1 d . . .
H62A H 0.3434 0.7966 0.6672 0.105 Uiso 1 1 calc R . .
H62B H 0.4335 0.7944 0.5988 0.105 Uiso 1 1 calc R . .
C63 C 0.4023(4) 0.6443(4) 0.6094(3) 0.0799(13) Uani 1 1 d . . .
H63A H 0.3564 0.6184 0.6465 0.096 Uiso 1 1 calc R . .
H63B H 0.4948 0.6602 0.6426 0.096 Uiso 1 1 calc R . .
C64 C 0.3627(4) 0.5559(4) 0.4959(3) 0.0805(12) Uani 1 1 d . . .
H64A H 0.4331 0.5603 0.4680 0.097 Uiso 1 1 calc R . .
H64B H 0.3395 0.4776 0.4868 0.097 Uiso 1 1 calc R . .
O1 O 0.2470(2) 0.1110(2) 0.52084(17) 0.0600(7) Uani 1 1 d . . .
O2 O -0.4128(3) -0.1285(4) -0.01500(19) 0.1101(14) Uani 1 1 d . . .
O3 O 0.1935(3) 0.5285(2) 0.2115(2) 0.0774(8) Uani 1 1 d . . .
O4 O -0.0142(3) 0.5524(2) 0.3244(2) 0.0746(8) Uani 1 1 d . . .
O5 O 0.2551(3) 0.5830(2) 0.4446(2) 0.0777(9) Uani 1 1 d . . .
B3 B 0.2133(3) 0.1243(3) 0.1801(2) 0.0350(8) Uani 1 1 d . . .
B4 B 0.0912(3) 0.1611(3) 0.1094(2) 0.0350(8) Uani 1 1 d . . .
B5 B -0.0697(3) 0.1120(3) 0.1023(2) 0.0361(8) Uani 1 1 d . . .
B6 B -0.0896(3) 0.0305(3) 0.1665(2) 0.0368(8) Uani 1 1 d . . .
B8 B 0.2276(3) 0.1990(3) 0.3159(2) 0.0370(8) Uani 1 1 d . . .
B9 B 0.1811(3) 0.2658(3) 0.2408(3) 0.0396(9) Uani 1 1 d . . .
B10 B 0.0158(3) 0.2566(3) 0.1924(3) 0.0400(8) Uani 1 1 d . . .
B11 B -0.0889(3) 0.1829(3) 0.2293(3) 0.0420(9) Uani 1 1 d . . .
B7 B -0.0211(3) 0.1221(3) 0.3043(3) 0.0397(8) Uani 1 1 d . . .
B12 B 0.0792(3) 0.2586(3) 0.3214(3) 0.0395(8) Uani 1 1 d . . .
Li3 Li 0.1583(5) 0.1230(5) 0.4006(4) 0.0525(14) Uani 1 1 d . . .
Li1 Li 0.0477(4) -0.0334(4) 0.0748(3) 0.0380(11) Uani 1 1 d . . .
Li2 Li -0.2375(5) -0.0719(5) -0.0101(4) 0.0495(13) Uani 1 1 d . . .
Li4 Li 0.1289(6) 0.4698(5) 0.3067(5) 0.0686(17) Uani 1 1 d . . .
H4 H 0.106(3) 0.178(2) 0.045(2) 0.037(7) Uiso 1 1 d . . .
H9 H 0.243(3) 0.354(2) 0.265(2) 0.041(8) Uiso 1 1 d . . .
H5 H -0.151(3) 0.100(2) 0.035(2) 0.043(8) Uiso 1 1 d . . .
H12 H 0.090(3) 0.345(3) 0.392(2) 0.044(8) Uiso 1 1 d . . .
H6 H -0.180(3) -0.034(3) 0.142(2) 0.046(8) Uiso 1 1 d . . .
H10 H -0.013(3) 0.329(3) 0.183(2) 0.048(8) Uiso 1 1 d . . .
H7 H -0.065(3) 0.126(3) 0.364(3) 0.063(9) Uiso 1 1 d . . .
H3 H 0.302(3) 0.115(2) 0.162(2) 0.037(7) Uiso 1 1 d . . .
H8 H 0.314(3) 0.240(3) 0.380(2) 0.053(9) Uiso 1 1 d . . .
H11 H -0.176(3) 0.218(2) 0.241(2) 0.046(8) Uiso 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
C1 C14 1.532(4) . ?
C1 C2 1.579(4) . ?
C1 B7 1.611(5) . ?
C1 B6 1.633(4) . ?
C1 Li3 2.171(6) . ?
C1 Li1 2.302(5) . ?
C2 C11 1.525(4) . ?
C2 B8 1.610(4) . ?
C2 B3 1.636(4) . ?
C2 Li3 2.180(6) . ?
C2 Li1 2.303(5) . ?
C11 C12 1.517(5) . ?
C11 Li3 2.772(6) . ?
C12 C13 1.525(5) . ?
C13 C14 1.510(5) . ?
C14 Li3 2.760(6) . ?
C21 O1 1.421(5) . ?
C21 C22 1.458(7) . ?
C22 C23 1.389(8) . ?
C23 C24 1.455(6) . ?
C24 O1 1.427(4) . ?
C31 C32 1.407(11) . ?
C31 O2 1.421(6) . ?
C32 C33 1.443(10) . ?
C33 C34 1.442(8) . ?
C34 O2 1.392(5) . ?
C41 O3 1.422(5) . ?
C41 C42 1.442(9) . ?
C42 C43 1.444(11) . ?
C43 C44 1.426(9) . ?
C44 O3 1.410(6) . ?
C51 O4 1.331(7) . ?
C51 C52 1.382(8) . ?
C52 C53 1.456(8) . ?
C53 C54 1.454(7) . ?
C54 O4 1.424(5) . ?
C61 O5 1.427(5) . ?
C61 C62 1.472(7) . ?
C62 C63 1.482(7) . ?
C63 C64 1.501(5) . ?
C64 O5 1.412(5) . ?
O1 Li3 1.912(5) . ?
O2 Li2 1.958(5) . ?
O3 Li4 2.112(8) . ?
O4 Li4 1.996(7) . ?
O5 Li4 1.981(6) . ?
B3 B4 1.743(5) . ?
B3 B9 1.790(5) . ?
B3 B8 1.793(4) . ?
B3 Li1 2.253(6) . ?
B3 Li2 2.425(6) 2 ?
B4 B10 1.772(5) . ?
B4 B5 1.775(5) . ?
B4 B9 1.782(4) . ?
B4 Li1 2.338(6) . ?
B4 Li2 2.483(6) 2 ?
B4 Li1 2.488(5) 2 ?
B5 B6 1.750(5) . ?
B5 B10 1.759(5) . ?
B5 B11 1.796(4) . ?
B5 Li1 2.348(6) . ?
B5 Li2 2.469(6) . ?
B5 Li1 2.480(5) 2 ?
B6 B7 1.785(4) . ?
B6 B11 1.795(5) . ?
B6 Li1 2.259(6) . ?
B6 Li2 2.418(6) . ?
B8 B9 1.721(5) . ?
B8 B12 1.876(5) . ?
B8 Li3 2.143(6) . ?
B9 B10 1.750(5) . ?
B9 B12 1.855(5) . ?
B9 Li4 2.591(7) . ?
B10 B11 1.759(5) . ?
B10 B12 1.880(5) . ?
B10 Li4 2.525(7) . ?
B11 B7 1.717(5) . ?
B11 B12 1.870(5) . ?
B7 B12 1.880(5) . ?
B7 Li3 2.137(6) . ?
B12 Li3 2.638(6) . ?
Li1 B5 2.480(5) 2 ?
Li1 B4 2.488(5) 2 ?
Li1 Li1 2.768(9) 2 ?
Li1 Li2 2.953(7) 2 ?
Li1 Li2 2.974(7) . ?
Li2 B3 2.425(6) 2 ?
Li2 B4 2.483(6) 2 ?
Li2 Li1 2.953(7) 2 ?
