#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061789.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_4061789
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050683x
_journal_year                    2005
_chemical_formula_sum            'C25 H56 B10 Li4 O5'
_chemical_formula_weight         572.56
_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                114.822(2)
_cell_angle_beta                 102.676(3)
_cell_angle_gamma                97.487(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7876(12)
_cell_length_b                   13.0788(14)
_cell_length_c                   14.710(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1778.8(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.069
_cod_database_code               4061789
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 0.5353(3) 0.0191(2) 0.2409(2) 0.0349(7) Uani 1 1 d . . .
C2 C 0.6788(3) 0.0644(2) 0.2455(2) 0.0349(7) Uani 1 1 d . . .
C11 C 0.5310(3) -0.0960(3) 0.2474(3) 0.0480(8) Uani 1 1 d . . .
H11A H 0.5407 -0.0833 0.3187 0.058 Uiso 1 1 calc R . .
H11B H 0.4489 -0.1530 0.2012 0.058 Uiso 1 1 calc R . .
C12 C 0.6464(4) -0.1367(3) 0.2123(3) 0.0581(9) Uani 1 1 d . . .
H12A H 0.6227 -0.1779 0.1362 0.070 Uiso 1 1 calc R . .
H12B H 0.6753 -0.1875 0.2406 0.070 Uiso 1 1 calc R . .
C13 C 0.7537(3) -0.0242(3) 0.2567(2) 0.0474(8) Uani 1 1 d . . .
H13A H 0.8159 -0.0352 0.2168 0.057 Uiso 1 1 calc R . .
H13B H 0.8007 0.0012 0.3298 0.057 Uiso 1 1 calc R . .
C21 C 0.9774(5) 0.1093(6) -0.0740(4) 0.122(2) Uani 1 1 d . . .
H21A H 1.0173 0.0443 -0.0866 0.146 Uiso 1 1 calc R . .
H21B H 0.9083 0.0904 -0.1375 0.146 Uiso 1 1 calc R . .
C22 C 1.0731(6) 0.2121(5) -0.0453(5) 0.1133(19) Uani 1 1 d . . .
H22A H 1.0353 0.2581 -0.0758 0.136 Uiso 1 1 calc R . .
H22B H 1.1467 0.1922 -0.0707 0.136 Uiso 1 1 calc R . .
C23 C 1.1174(5) 0.2788(4) 0.0709(4) 0.0940(15) Uani 1 1 d . . .
H23A H 1.2085 0.2815 0.0994 0.113 Uiso 1 1 calc R . .
H23B H 1.1078 0.3577 0.0937 0.113 Uiso 1 1 calc R . .
C24 C 1.0307(5) 0.2142(5) 0.1040(3) 0.111(2) Uani 1 1 d . . .
H24A H 1.0788 0.1732 0.1352 0.133 Uiso 1 1 calc R . .
H24B H 0.9966 0.2673 0.1557 0.133 Uiso 1 1 calc R . .
C31 C 0.7053(5) 0.0350(4) 0.5595(4) 0.0878(14) Uani 1 1 d . . .
H31A H 0.6805 -0.0445 0.5037 0.105 Uiso 1 1 calc R . .
H31B H 0.6301 0.0521 0.5836 0.105 Uiso 1 1 calc R . .
C32 C 0.8154(7) 0.0511(6) 0.6458(6) 0.160(4) Uani 1 1 d . . .
H32A H 0.7958 0.0875 0.7118 0.192 Uiso 1 1 calc R . .
H32B H 0.8309 -0.0238 0.6359 0.192 Uiso 1 1 calc R . .
C33 C 0.9265(6) 0.1211(7) 0.6489(6) 0.145(3) Uani 1 1 d . . .
H33A H 0.9903 0.0763 0.6311 0.174 Uiso 1 1 calc R . .
H33B H 0.9662 0.1855 0.7191 0.174 Uiso 1 1 calc R . .
C34 C 0.8879(4) 0.1653(4) 0.5734(3) 0.0790(12) Uani 1 1 d . . .
H34A H 0.9062 0.2495 0.6092 0.095 Uiso 1 1 calc R . .
H34B H 0.9357 0.1426 0.5223 0.095 Uiso 1 1 calc R . .
C41 C 0.6501(6) 0.4598(6) 0.0834(5) 0.128(2) Uani 1 1 d . . .
H41A H 0.6016 0.5014 0.0533 0.154 Uiso 1 1 calc R . .
H41B H 0.5920 0.3856 0.0632 0.154 Uiso 1 1 calc R . .
C42 C 0.7617(13) 0.4418(10) 0.0459(9) 0.240(7) Uani 1 1 d . . .
H42A H 0.7558 0.4599 -0.0122 0.288 Uiso 1 1 calc R . .
H42B H 0.7665 0.3615 0.0223 0.288 Uiso 1 1 calc R . .
C43 C 0.8740(10) 0.5184(12) 0.1330(12) 0.222(5) Uani 1 1 d . . .
H43A H 0.9337 0.4745 0.1489 0.266 Uiso 1 1 calc R . .
H43B H 0.9201 0.5741 0.1167 0.266 Uiso 1 1 calc R . .
C44 C 0.8300(6) 0.5758(7) 0.2186(6) 0.142(3) Uani 1 1 d . . .
H44A H 0.8427 0.6574 0.2358 0.171 Uiso 1 1 calc R . .
H44B H 0.8805 0.5708 0.2792 0.171 Uiso 1 1 calc R . .
C51 C 0.4411(7) 0.6112(8) 0.2588(7) 0.171(4) Uani 1 1 d . . .
H51A H 0.4223 0.5605 0.1842 0.205 Uiso 1 1 calc R . .
H51B H 0.5053 0.6817 0.2776 0.205 Uiso 1 1 calc R . .
C52 C 0.3245(7) 0.6399(7) 0.2792(6) 0.140(3) Uani 1 1 d . . .
H52A H 0.2532 0.6077 0.2140 0.168 Uiso 1 1 calc R . .
H52B H 0.3374 0.7236 0.3147 0.168 Uiso 1 1 calc R . .
C53 C 0.2944(6) 0.5898(5) 0.3458(5) 0.1111(19) Uani 1 1 d . . .
H53A H 0.2082 0.5358 0.3126 0.133 Uiso 1 1 calc R . .
H53B H 0.2960 0.6504 0.4133 0.133 Uiso 1 1 calc R . .
C54 C 0.3965(5) 0.5288(4) 0.3596(4) 0.0885(14) Uani 1 1 d . . .
H54A H 0.4367 0.5537 0.4337 0.106 Uiso 1 1 calc R . .
H54B H 0.3586 0.4455 0.3245 0.106 Uiso 1 1 calc R . .
C61 C 0.7566(6) 0.7028(4) 0.5017(4) 0.112(2) Uani 1 1 d . . .
H61A H 0.6729 0.7021 0.5158 0.134 Uiso 1 1 calc R . .
H61B H 0.7673 0.7516 0.4678 0.134 Uiso 1 1 calc R . .
C62 C 0.8663(4) 0.7481(4) 0.6018(3) 0.0776(13) Uani 1 1 d . . .
H62A H 0.9420 0.7965 0.6012 0.093 Uiso 1 1 calc R . .
H62B H 0.8390 0.7932 0.6620 0.093 Uiso 1 1 calc R . .
C63 C 0.8973(4) 0.6412(4) 0.6048(3) 0.0726(11) Uani 1 1 d . . .
H63A H 0.8425 0.6120 0.6373 0.087 Uiso 1 1 calc R . .
H63B H 0.9888 0.6561 0.6427 0.087 Uiso 1 1 calc R . .
C64 C 0.8671(4) 0.5583(3) 0.4913(3) 0.0766(12) Uani 1 1 d . . .
H64A H 0.9436 0.5666 0.4681 0.092 Uiso 1 1 calc R . .
H64B H 0.8409 0.4788 0.4793 0.092 Uiso 1 1 calc R . .
B3 B 0.7162(3) 0.1295(3) 0.1779(2) 0.0357(8) Uani 1 1 d . . .
B4 B 0.5909(3) 0.1633(3) 0.1056(2) 0.0347(8) Uani 1 1 d . . .
B5 B 0.4280(3) 0.1131(3) 0.1007(2) 0.0353(8) Uani 1 1 d . . .
B6 B 0.4054(3) 0.0324(3) 0.1687(3) 0.0380(8) Uani 1 1 d . . .
B7 B 0.4749(3) 0.1239(3) 0.3068(3) 0.0378(8) Uani 1 1 d . . .
B8 B 0.7304(3) 0.2044(3) 0.3150(3) 0.0370(8) Uani 1 1 d . . .
B9 B 0.6837(3) 0.2691(3) 0.2374(3) 0.0394(8) Uani 1 1 d . . .
B10 B 0.5156(3) 0.2581(3) 0.1897(3) 0.0394(8) Uani 1 1 d . . .
B11 B 0.4082(3) 0.1840(3) 0.2295(3) 0.0403(9) Uani 1 1 d . . .
B12 B 0.5789(3) 0.2617(3) 0.3210(3) 0.0394(8) Uani 1 1 d . . .
Li1 Li 0.5472(4) -0.0304(4) 0.0759(3) 0.0371(11) Uani 1 1 d . . .
Li2 Li 0.7434(5) 0.0744(5) 0.0068(4) 0.0484(13) Uani 1 1 d . . .
Li3 Li 0.6579(5) 0.1289(5) 0.4034(4) 0.0507(13) Uani 1 1 d . . .
Li4 Li 0.6337(6) 0.4736(5) 0.2972(5) 0.0634(16) Uani 1 1 d . . .
O1 O 0.9254(2) 0.1332(3) 0.01236(18) 0.0831(10) Uani 1 1 d . . .
O2 O 0.7504(2) 0.1151(2) 0.52284(17) 0.0586(7) Uani 1 1 d . . .
O3 O 0.6974(3) 0.5261(2) 0.1954(3) 0.0817(9) Uani 1 1 d . . .
O4 O 0.4923(3) 0.5568(2) 0.3147(2) 0.0676(7) Uani 1 1 d . . .
O5 O 0.7619(3) 0.5865(2) 0.4354(2) 0.0779(9) Uani 1 1 d . . .
H12 H 0.591(3) 0.351(2) 0.387(2) 0.039(7) Uiso 1 1 d . . .
H5 H 0.335(3) 0.099(2) 0.027(2) 0.035(7) Uiso 1 1 d . . .
H6 H 0.318(3) -0.039(2) 0.148(2) 0.039(7) Uiso 1 1 d . . .
H4 H 0.610(3) 0.183(2) 0.040(2) 0.044(8) Uiso 1 1 d . . .
H3 H 0.808(3) 0.117(2) 0.157(2) 0.048(8) Uiso 1 1 d . . .
H9 H 0.749(3) 0.357(2) 0.256(2) 0.039(7) Uiso 1 1 d . . .
H11 H 0.322(3) 0.218(2) 0.245(2) 0.035(7) Uiso 1 1 d . . .
H8 H 0.817(3) 0.247(2) 0.379(2) 0.049(8) Uiso 1 1 d . . .
H10 H 0.491(3) 0.332(3) 0.183(2) 0.050(8) Uiso 1 1 d . . .
H7 H 0.430(3) 0.131(3) 0.370(3) 0.058(9) 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 C11 1.543(4) . ?
C1 C2 1.560(4) . ?
C1 B7 1.625(4) . ?
C1 B6 1.640(4) . ?
C1 Li3 2.182(6) . ?
C1 Li1 2.273(5) . ?
C2 C13 1.540(4) . ?
C2 B8 1.619(4) . ?
C2 B3 1.635(4) . ?
C2 Li3 2.189(6) . ?
C2 Li1 2.273(5) . ?
C11 C12 1.524(5) . ?
C12 C13 1.532(5) . ?
C21 C22 1.421(8) . ?
C21 O1 1.432(5) . ?
C22 C23 1.480(7) . ?
C23 C24 1.472(6) . ?
C24 O1 1.430(5) . ?
C31 O2 1.443(4) . ?
C31 C32 1.454(7) . ?
C32 C33 1.390(8) . ?
C33 C34 1.463(7) . ?
C34 O2 1.427(5) . ?
C41 O3 1.429(7) . ?
C41 C42 1.437(12) . ?
C42 C43 1.428(14) . ?
C43 C44 1.390(12) . ?
C44 O3 1.394(6) . ?
C51 O4 1.373(6) . ?
C51 C52 1.417(7) . ?
C52 C53 1.456(7) . ?
C53 C54 1.468(7) . ?
C54 O4 1.429(5) . ?
C61 O5 1.439(5) . ?
C61 C62 1.497(6) . ?
C62 C63 1.495(6) . ?
C63 C64 1.490(6) . ?
C64 O5 1.433(5) . ?
B3 B4 1.753(5) . ?
B3 B9 1.784(5) . ?
B3 B8 1.793(4) . ?
B3 Li1 2.263(6) . ?
B3 Li2 2.408(6) . ?
B4 B5 1.768(5) . ?
B4 B10 1.773(5) . ?
B4 B9 1.792(4) . ?
B4 Li1 2.344(6) . ?
B4 Li1 2.460(5) 2_655 ?
B4 Li2 2.510(6) . ?
B5 B6 1.761(5) . ?
B5 B10 1.764(5) . ?
B5 B11 1.803(4) . ?
B5 Li1 2.359(6) . ?
B5 Li1 2.452(5) 2_655 ?
B5 Li2 2.492(6) 2_655 ?
B6 B7 1.782(4) . ?
B6 B11 1.794(5) . ?
B6 Li1 2.276(6) . ?
B6 Li2 2.401(6) 2_655 ?
B7 B11 1.721(5) . ?
B7 B12 1.898(5) . ?
B7 Li3 2.140(6) . ?
B8 B9 1.715(5) . ?
B8 B12 1.888(5) . ?
B8 Li3 2.145(6) . ?
B9 B10 1.757(5) . ?
B9 B12 1.866(5) . ?
B9 Li4 2.612(7) . ?
B10 B11 1.764(5) . ?
B10 B12 1.881(5) . ?
B10 Li4 2.550(7) . ?
B11 B12 1.874(5) . ?
B12 Li3 2.628(6) . ?
Li1 B5 2.452(5) 2_655 ?
Li1 B4 2.460(5) 2_655 ?
Li1 Li1 2.711(9) 2_655 ?
Li1 Li2 2.957(7) . ?
Li1 Li2 2.984(7) 2_655 ?
Li2 O1 1.984(5) . ?
Li2 B6 2.401(6) 2_655 ?
Li2 B5 2.492(6) 2_655 ?
Li2 Li1 2.984(7) 2_655 ?
Li3 O2 1.913(5) . ?
Li4 O5 1.984(6) . ?
Li4 O4 1.986(6) . ?
Li4 O3 2.094(8) . ?
