#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:00:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179044 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300647.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_4300647
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051713r
_journal_year                    2006
_chemical_formula_sum            'C53 H58 B F15 Li O3 P'
_chemical_formula_weight         1076.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.807(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.187(5)
_cell_length_b                   12.700(3)
_cell_length_c                   21.530(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5451(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.312
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300647
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
P1 P 0.08122(6) 0.55720(9) 0.55315(6) 0.0641(4) Uani 1 1 d . . .
B1 B 0.2916(3) 0.1565(4) 0.4340(3) 0.0630(14) Uani 1 1 d . . .
Li1 Li 0.2539(5) 0.3678(6) 0.3628(4) 0.086(2) Uani 1 1 d . . .
O1 O 0.26489(14) 0.2652(2) 0.43077(14) 0.0648(8) Uani 1 1 d . . .
O2 O 0.1802(2) 0.4423(3) 0.2963(2) 0.1169(14) Uani 1 1 d . . .
O3 O 0.3289(2) 0.4547(3) 0.3717(2) 0.1179(14) Uani 1 1 d . . .
F1 F 0.26297(14) 0.2504(2) 0.30340(13) 0.0838(8) Uani 1 1 d . . .
F2 F 0.3332(2) 0.2355(3) 0.22360(19) 0.1276(12) Uani 1 1 d . . .
F3 F 0.4502(2) 0.1249(4) 0.2596(2) 0.1696(17) Uani 1 1 d . . .
F4 F 0.4927(2) 0.0274(4) 0.3784(2) 0.1687(18) Uani 1 1 d . . .
F5 F 0.42534(17) 0.0417(3) 0.46035(19) 0.1213(12) Uani 1 1 d . . .
F6 F 0.14735(13) 0.1952(3) 0.34513(14) 0.0943(9) Uani 1 1 d . . .
F7 F 0.05797(19) 0.0511(3) 0.28876(18) 0.1340(13) Uani 1 1 d . . .
F8 F 0.0868(2) -0.1571(3) 0.30826(18) 0.1602(17) Uani 1 1 d . . .
F9 F 0.2123(3) -0.2158(3) 0.3851(2) 0.1667(17) Uani 1 1 d . . .
F10 F 0.3050(2) -0.0721(2) 0.44107(18) 0.1191(11) Uani 1 1 d . . .
F11 F 0.25823(16) 0.0146(2) 0.53531(14) 0.1007(9) Uani 1 1 d . . .
F12 F 0.33012(19) -0.0040(3) 0.66099(16) 0.1321(13) Uani 1 1 d . . .
F13 F 0.44546(18) 0.1088(3) 0.71415(18) 0.1364(13) Uani 1 1 d . . .
F14 F 0.48663(18) 0.2384(3) 0.63683(19) 0.1362(13) Uani 1 1 d . . .
F15 F 0.41654(14) 0.2561(2) 0.50925(16) 0.1061(10) Uani 1 1 d . . .
C1 C 0.3401(2) 0.1492(3) 0.3881(3) 0.0690(13) Uani 1 1 d . . .
C2 C 0.3221(3) 0.1948(4) 0.3266(3) 0.0738(13) Uani 1 1 d . . .
C3 C 0.3568(3) 0.1880(5) 0.2833(3) 0.0936(17) Uani 1 1 d . . .
C4 C 0.4147(4) 0.1317(6) 0.3009(4) 0.114(2) Uani 1 1 d . . .
C5 C 0.4355(3) 0.0823(5) 0.3605(4) 0.114(2) Uani 1 1 d . . .
C6 C 0.4002(3) 0.0930(4) 0.4027(3) 0.0886(16) Uani 1 1 d . . .
C7 C 0.2316(3) 0.0706(4) 0.3998(2) 0.0701(13) Uani 1 1 d . . .
C8 C 0.1677(3) 0.0940(4) 0.3586(3) 0.0760(14) Uani 1 1 d . . .
C9 C 0.1192(3) 0.0205(6) 0.3284(3) 0.0961(18) Uani 1 1 d . . .
C10 C 0.1343(5) -0.0840(7) 0.3375(4) 0.112(2) Uani 1 1 d . . .
C11 C 0.1961(5) -0.1126(5) 0.3756(4) 0.113(2) Uani 1 1 d . . .
C12 C 0.2432(3) -0.0372(5) 0.4051(3) 0.0926(16) Uani 1 1 d . . .
C13 C 0.3347(2) 0.1335(4) 0.5133(2) 0.0668(12) Uani 1 1 d . . .
C14 C 0.3157(3) 0.0703(4) 0.5561(3) 0.0744(13) Uani 1 1 d . . .
C15 C 0.3517(3) 0.0600(5) 0.6225(3) 0.0871(15) Uani 1 1 d . . .
C16 C 0.4089(4) 0.1170(6) 0.6488(3) 0.0950(17) Uani 1 1 d . . .
C17 C 0.4300(3) 0.1813(5) 0.6108(4) 0.0914(16) Uani 1 1 d . . .
C18 C 0.3931(3) 0.1883(4) 0.5452(3) 0.0795(14) Uani 1 1 d . . .
C19 C 0.2296(2) 0.2875(3) 0.4755(2) 0.0690(13) Uani 1 1 d . . .
H19A H 0.2615 0.2928 0.5200 0.083 Uiso 1 1 calc R . .
H19B H 0.1992 0.2299 0.4745 0.083 Uiso 1 1 calc R . .
C20 C 0.1905(2) 0.3879(4) 0.4580(2) 0.0693(13) Uani 1 1 d . . .
H20A H 0.1553 0.3795 0.4156 0.083 Uiso 1 1 calc R . .
H20B H 0.2200 0.4437 0.4539 0.083 Uiso 1 1 calc R . .
C21 C 0.1590(2) 0.4199(3) 0.5092(2) 0.0658(12) Uani 1 1 d . . .
H21A H 0.1306 0.3631 0.5147 0.079 Uiso 1 1 calc R . .
H21B H 0.1941 0.4311 0.5514 0.079 Uiso 1 1 calc R . .
C22 C 0.1175(2) 0.5193(3) 0.4894(2) 0.0703(13) Uani 1 1 d . . .
H22A H 0.0816 0.5078 0.4478 0.084 Uiso 1 1 calc R . .
H22B H 0.1455 0.5760 0.4834 0.084 Uiso 1 1 calc R . .
C23 C 0.0312(2) 0.6796(3) 0.5307(2) 0.0629(12) Uani 1 1 d . . .
C24 C 0.0088(2) 0.7307(4) 0.4694(3) 0.0704(13) Uani 1 1 d . . .
C25 C -0.0321(2) 0.8199(4) 0.4619(3) 0.0832(15) Uani 1 1 d . . .
H25A H -0.0474 0.8528 0.4210 0.100 Uiso 1 1 calc R . .
C26 C -0.0510(2) 0.8613(4) 0.5124(3) 0.0823(15) Uani 1 1 d . . .
C27 C -0.0304(2) 0.8085(4) 0.5711(3) 0.0768(14) Uani 1 1 d . . .
H27A H -0.0436 0.8338 0.6054 0.092 Uiso 1 1 calc R . .
C28 C 0.0095(2) 0.7180(3) 0.5820(2) 0.0657(12) Uani 1 1 d . . .
C29 C 0.0255(3) 0.6972(4) 0.4096(3) 0.0958(17) Uani 1 1 d . . .
H29A H 0.0122 0.6252 0.3992 0.144 Uiso 1 1 calc R . .
H29B H 0.0729 0.7037 0.4187 0.144 Uiso 1 1 calc R . .
H29C H 0.0019 0.7412 0.3728 0.144 Uiso 1 1 calc R . .
C30 C -0.0928(3) 0.9608(4) 0.5026(3) 0.117(2) Uani 1 1 d . . .
H30A H -0.1031 0.9753 0.5418 0.176 Uiso 1 1 calc R . .
H30B H -0.1337 0.9515 0.4660 0.176 Uiso 1 1 calc R . .
H30C H -0.0680 1.0187 0.4936 0.176 Uiso 1 1 calc R . .
C31 C 0.0261(3) 0.6656(4) 0.6480(2) 0.0884(16) Uani 1 1 d . . .
H31A H -0.0030 0.6922 0.6703 0.133 Uiso 1 1 calc R . .
H31B H 0.0719 0.6803 0.6741 0.133 Uiso 1 1 calc R . .
H31C H 0.0200 0.5910 0.6421 0.133 Uiso 1 1 calc R . .
C32 C 0.1583(2) 0.5983(4) 0.6198(2) 0.0637(12) Uani 1 1 d . . .
C33 C 0.1940(2) 0.6926(4) 0.6216(3) 0.0754(14) Uani 1 1 d . . .
C34 C 0.2505(3) 0.7143(4) 0.6771(3) 0.0930(16) Uani 1 1 d . . .
H34A H 0.2730 0.7775 0.6782 0.112 Uiso 1 1 calc R . .
C35 C 0.2742(3) 0.6472(5) 0.7298(3) 0.0983(17) Uani 1 1 d . . .
C36 C 0.2403(3) 0.5535(5) 0.7272(3) 0.0909(16) Uani 1 1 d . . .
H36A H 0.2560 0.5060 0.7619 0.109 Uiso 1 1 calc R . .
C37 C 0.1829(3) 0.5279(4) 0.6737(2) 0.0703(13) Uani 1 1 d . . .
C38 C 0.1752(3) 0.7713(4) 0.5658(3) 0.1060(19) Uani 1 1 d . . .
H38A H 0.2130 0.8157 0.5696 0.159 Uiso 1 1 calc R . .
H38B H 0.1384 0.8135 0.5678 0.159 Uiso 1 1 calc R . .
H38C H 0.1623 0.7346 0.5244 0.159 Uiso 1 1 calc R . .
C39 C 0.3362(4) 0.6735(6) 0.7888(3) 0.157(3) Uani 1 1 d . . .
H39A H 0.3679 0.7106 0.7740 0.236 Uiso 1 1 calc R . .
H39B H 0.3562 0.6096 0.8105 0.236 Uiso 1 1 calc R . .
H39C H 0.3236 0.7170 0.8192 0.236 Uiso 1 1 calc R . .
C40 C 0.1496(3) 0.4240(4) 0.6766(2) 0.0898(16) Uani 1 1 d . . .
H40A H 0.1762 0.3856 0.7150 0.135 Uiso 1 1 calc R . .
H40B H 0.1456 0.3838 0.6377 0.135 Uiso 1 1 calc R . .
H40C H 0.1058 0.4363 0.6790 0.135 Uiso 1 1 calc R . .
C41 C 0.1415(5) 0.4053(8) 0.2345(6) 0.258(7) Uani 1 1 d . . .
H41A H 0.1079 0.3553 0.2371 0.309 Uiso 1 1 calc R . .
H41B H 0.1688 0.3739 0.2112 0.309 Uiso 1 1 calc R . .
C42 C 0.1111(9) 0.5066(14) 0.2041(7) 0.351(11) Uani 1 1 d . . .
H42A H 0.1289 0.5253 0.1696 0.421 Uiso 1 1 calc R . .
H42B H 0.0630 0.4973 0.1838 0.421 Uiso 1 1 calc R . .
C43 C 0.1243(7) 0.5941(9) 0.2527(7) 0.274(8) Uani 1 1 d . . .
H43A H 0.1478 0.6518 0.2407 0.329 Uiso 1 1 calc R . .
H43B H 0.0831 0.6201 0.2575 0.329 Uiso 1 1 calc R . .
C44 C 0.1612(7) 0.5474(7) 0.3049(5) 0.243(6) Uani 1 1 d . . .
H44A H 0.1376 0.5465 0.3365 0.292 Uiso 1 1 calc R . .
H44B H 0.2017 0.5887 0.3241 0.292 Uiso 1 1 calc R . .
C45 C 0.3501(7) 0.4906(9) 0.3190(5) 0.241(6) Uani 1 1 d . . .
H45A H 0.3459 0.4340 0.2876 0.289 Uiso 1 1 calc R . .
H45B H 0.3215 0.5482 0.2961 0.289 Uiso 1 1 calc R . .
C46 C 0.4172(6) 0.5248(10) 0.3439(7) 0.216(5) Uani 1 1 d . . .
H46A H 0.4458 0.4763 0.3309 0.260 Uiso 1 1 calc R . .
H46B H 0.4213 0.5939 0.3265 0.260 Uiso 1 1 calc R . .
C47 C 0.4356(6) 0.5288(15) 0.4101(7) 0.297(9) Uani 1 1 d . . .
H47A H 0.4422 0.6011 0.4255 0.356 Uiso 1 1 calc R . .
H47B H 0.4770 0.4902 0.4305 0.356 Uiso 1 1 calc R . .
C48 C 0.3790(8) 0.4789(9) 0.4265(5) 0.255(7) Uani 1 1 d . . .
H48A H 0.3949 0.4156 0.4523 0.307 Uiso 1 1 calc R . .
H48B H 0.3631 0.5272 0.4529 0.307 Uiso 1 1 calc R . .
C49 C 0.3603(6) 0.4757(11) 0.6099(6) 0.232(5) Uani 1 1 d . . .
H49A H 0.3411 0.4590 0.6432 0.347 Uiso 1 1 calc R . .
H49B H 0.4019 0.4385 0.6188 0.347 Uiso 1 1 calc R . .
H49C H 0.3298 0.4552 0.5674 0.347 Uiso 1 1 calc R . .
C50 C 0.3719(9) 0.5829(14) 0.6102(10) 0.330(11) Uani 1 1 d . . .
H50A H 0.3294 0.6177 0.6035 0.396 Uiso 1 1 calc R . .
H50B H 0.4011 0.6011 0.6544 0.396 Uiso 1 1 calc R . .
C51 C 0.3966(4) 0.6232(7) 0.5708(5) 0.140(3) Uani 1 1 d . . .
H51A H 0.3704 0.6019 0.5262 0.168 Uiso 1 1 calc R . .
H51B H 0.4419 0.5971 0.5803 0.168 Uiso 1 1 calc R . .
C52 C 0.3980(11) 0.7317(17) 0.5744(12) 0.388(15) Uani 1 1 d . . .
H52A H 0.4269 0.7547 0.6177 0.466 Uiso 1 1 calc R . .
H52B H 0.3532 0.7593 0.5666 0.466 Uiso 1 1 calc R . .
C53 C 0.4245(9) 0.7688(12) 0.5224(12) 0.345(12) Uani 1 1 d . . .
H53A H 0.4266 0.8447 0.5234 0.518 Uiso 1 1 d . . .
H53B H 0.3952 0.7462 0.4800 0.518 Uiso 1 1 d . . .
H53C H 0.4685 0.7409 0.5306 0.518 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
P1 C32 1.847(5) . ?
P1 C22 1.849(4) . ?
P1 C23 1.850(4) . ?
B1 O1 1.484(5) . ?
B1 C7 1.648(7) . ?
B1 C1 1.653(7) . ?
B1 C13 1.667(7) . ?
Li1 O3 1.891(10) . ?
Li1 O1 1.913(9) . ?
Li1 O2 1.967(10) . ?
Li1 F1 2.015(9) . ?
O1 C19 1.433(5) . ?
O2 C41 1.387(10) . ?
O2 C44 1.424(9) . ?
O3 C48 1.329(9) . ?
O3 C45 1.427(9) . ?
F1 C2 1.375(5) . ?
F2 C3 1.353(6) . ?
F3 C4 1.349(6) . ?
F4 C5 1.337(7) . ?
F5 C6 1.342(6) . ?
F6 C8 1.355(6) . ?
F7 C9 1.346(7) . ?
F8 C10 1.358(7) . ?
F9 C11 1.353(7) . ?
F10 C12 1.352(6) . ?
F11 C14 1.347(5) . ?
F12 C15 1.346(6) . ?
F13 C16 1.361(6) . ?
F14 C17 1.350(6) . ?
F15 C18 1.360(6) . ?
C1 C2 1.375(6) . ?
C1 C6 1.400(6) . ?
C2 C3 1.370(7) . ?
C3 C4 1.360(8) . ?
C4 C5 1.360(9) . ?
C5 C6 1.363(8) . ?
C7 C8 1.376(7) . ?
C7 C12 1.389(7) . ?
C8 C9 1.377(8) . ?
C9 C10 1.364(9) . ?
C10 C11 1.339(9) . ?
C11 C12 1.373(9) . ?
C13 C14 1.381(6) . ?
C13 C18 1.383(7) . ?
C14 C15 1.380(7) . ?
C15 C16 1.360(8) . ?
C16 C17 1.335(8) . ?
C17 C18 1.366(7) . ?
C19 C20 1.496(6) . ?
C20 C21 1.525(6) . ?
C21 C22 1.515(6) . ?
C23 C24 1.400(6) . ?
C23 C28 1.419(6) . ?
C24 C25 1.403(6) . ?
C24 C29 1.508(6) . ?
C25 C26 1.382(7) . ?
C26 C27 1.364(7) . ?
C26 C30 1.517(6) . ?
C27 C28 1.399(6) . ?
C28 C31 1.500(6) . ?
C32 C33 1.410(6) . ?
C32 C37 1.417(6) . ?
C33 C34 1.402(7) . ?
C33 C38 1.509(7) . ?
C34 C35 1.371(7) . ?
C35 C36 1.381(8) . ?
C35 C39 1.524(8) . ?
C36 C37 1.400(7) . ?
C37 C40 1.508(7) . ?
C41 C42 1.487(14) . ?
C42 C43 1.486(14) . ?
C43 C44 1.277(11) . ?
C45 C46 1.407(12) . ?
C46 C47 1.346(12) . ?
C47 C48 1.500(14) . ?
C49 C50 1.383(16) . ?
C50 C51 1.248(15) . ?
C51 C52 1.38(2) . ?
C52 C53 1.49(3) . ?
