#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/22/4062234.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_4062234
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C91 H114 Li2 N6 P4'
_chemical_formula_weight         1429.64
_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                112.915(3)
_cell_angle_beta                 93.433(3)
_cell_angle_gamma                110.372(3)
_cell_formula_units_Z            1
_cell_length_a                   11.675(2)
_cell_length_b                   14.336(3)
_cell_length_c                   14.813(3)
_cell_measurement_temperature    160(2)
_cell_volume                     2085.3(6)
_diffrn_ambient_temperature      160(2)
_exptl_crystal_density_diffrn    1.138
_cod_database_code               4062234
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
Li1 Li 0.2767(3) 0.9274(3) 0.1912(2) 0.0301(7) Uani 1 1 d . . .
P1 P 0.04047(5) 0.76662(4) 0.14333(4) 0.02454(15) Uani 1 1 d . . .
P2 P 0.25556(4) 0.71797(4) 0.11777(4) 0.02278(15) Uani 1 1 d . . .
N1 N 0.23357(18) 1.01994(15) 0.11497(14) 0.0395(5) Uani 1 1 d . . .
N2 N 0.47086(17) 1.02640(15) 0.19566(15) 0.0405(5) Uani 1 1 d . . .
N3 N 0.33835(17) 1.00792(15) 0.35420(13) 0.0383(4) Uani 1 1 d . . .
C1 C 0.09193(17) 0.65931(15) 0.09791(14) 0.0245(4) Uani 1 1 d . . .
C2 C 0.00775(18) 0.53560(15) 0.05664(14) 0.0274(4) Uani 1 1 d . . .
H2A H -0.0765 0.5282 0.0695 0.033 Uiso 1 1 calc R . .
H2B H 0.0423 0.5047 0.0952 0.033 Uiso 1 1 calc R . .
C3 C -0.03469(18) 0.76557(16) 0.25038(15) 0.0275(5) Uani 1 1 d . . .
C4 C -0.0574(2) 0.85773(18) 0.31009(16) 0.0367(5) Uani 1 1 d . . .
H4 H -0.0398 0.9172 0.2921 0.044 Uiso 1 1 calc R . .
C5 C -0.1053(2) 0.8643(2) 0.39511(17) 0.0438(6) Uani 1 1 d . . .
H5 H -0.1212 0.9272 0.4339 0.053 Uiso 1 1 calc R . .
C6 C -0.1296(2) 0.7786(2) 0.42286(17) 0.0437(6) Uani 1 1 d . . .
H6 H -0.1618 0.7824 0.4810 0.052 Uiso 1 1 calc R . .
C7 C -0.1066(2) 0.6877(2) 0.36534(16) 0.0402(5) Uani 1 1 d . . .
H7 H -0.1228 0.6291 0.3844 0.048 Uiso 1 1 calc R . .
C8 C -0.06029(19) 0.68102(17) 0.28012(15) 0.0327(5) Uani 1 1 d . . .
H8 H -0.0457 0.6174 0.2413 0.039 Uiso 1 1 calc R . .
C9 C -0.10074(18) 0.72672(15) 0.04804(15) 0.0278(5) Uani 1 1 d . . .
C10 C -0.21116(19) 0.74048(18) 0.06830(17) 0.0344(5) Uani 1 1 d . . .
H10 H -0.2175 0.7737 0.1361 0.041 Uiso 1 1 calc R . .
C11 C -0.3116(2) 0.7062(2) -0.00943(19) 0.0428(6) Uani 1 1 d . . .
H11 H -0.3861 0.7152 0.0059 0.051 Uiso 1 1 calc R . .
C12 C -0.3041(2) 0.65961(19) -0.10808(18) 0.0416(6) Uani 1 1 d . . .
H12 H -0.3734 0.6354 -0.1607 0.050 Uiso 1 1 calc R . .
C13 C -0.1952(2) 0.64803(18) -0.13035(17) 0.0391(5) Uani 1 1 d . . .
H13 H -0.1888 0.6171 -0.1984 0.047 Uiso 1 1 calc R . .
C14 C -0.0947(2) 0.68178(16) -0.05282(16) 0.0324(5) Uani 1 1 d . . .
H14 H -0.0200 0.6740 -0.0691 0.039 Uiso 1 1 calc R . .
C15 C 0.33012(18) 0.68345(15) 0.20776(14) 0.0269(4) Uani 1 1 d . . .
C16 C 0.2645(2) 0.64870(17) 0.27234(15) 0.0342(5) Uani 1 1 d . . .
H16 H 0.1776 0.6334 0.2645 0.041 Uiso 1 1 calc R . .
C17 C 0.3245(2) 0.63611(19) 0.34819(17) 0.0438(6) Uani 1 1 d . . .
H17 H 0.2780 0.6118 0.3911 0.053 Uiso 1 1 calc R . .
C18 C 0.4508(2) 0.65850(19) 0.36178(18) 0.0466(6) Uani 1 1 d . . .
H18 H 0.4911 0.6497 0.4137 0.056 Uiso 1 1 calc R . .
C19 C 0.5182(2) 0.69385(19) 0.29912(17) 0.0431(6) Uani 1 1 d . . .
H19 H 0.6053 0.7097 0.3080 0.052 Uiso 1 1 calc R . .
C20 C 0.4587(2) 0.70615(17) 0.22337(16) 0.0341(5) Uani 1 1 d . . .
H20 H 0.5061 0.7306 0.1809 0.041 Uiso 1 1 calc R . .
C21 C 0.30434(17) 0.64345(15) 0.00327(14) 0.0247(4) Uani 1 1 d . . .
C22 C 0.33583(18) 0.55316(16) -0.01395(15) 0.0291(5) Uani 1 1 d . . .
H22 H 0.3359 0.5275 0.0363 0.035 Uiso 1 1 calc R . .
C23 C 0.3671(2) 0.50035(17) -0.10372(16) 0.0348(5) Uani 1 1 d . . .
H23 H 0.3890 0.4397 -0.1138 0.042 Uiso 1 1 calc R . .
C24 C 0.3665(2) 0.53553(18) -0.17816(16) 0.0361(5) Uani 1 1 d . . .
H24 H 0.3874 0.4991 -0.2395 0.043 Uiso 1 1 calc R . .
C25 C 0.3350(2) 0.62478(18) -0.16257(16) 0.0388(5) Uani 1 1 d . . .
H25 H 0.3340 0.6495 -0.2134 0.047 Uiso 1 1 calc R . .
C26 C 0.3050(2) 0.67778(17) -0.07279(15) 0.0336(5) Uani 1 1 d . . .
H26 H 0.2844 0.7391 -0.0629 0.040 Uiso 1 1 calc R . .
C27 C 0.1353(2) 1.0607(2) 0.1441(2) 0.0539(7) Uani 1 1 d . . .
H27A H 0.1601 1.1110 0.2160 0.081 Uiso 1 1 calc R . .
H27B H 0.0562 0.9979 0.1301 0.081 Uiso 1 1 calc R . .
H27C H 0.1244 1.1002 0.1053 0.081 Uiso 1 1 calc R . .
C28 C 0.1923(3) 0.9429(2) 0.00696(18) 0.0511(6) Uani 1 1 d . . .
H28A H 0.1840 0.9828 -0.0321 0.077 Uiso 1 1 calc R . .
H28B H 0.1112 0.8829 -0.0055 0.077 Uiso 1 1 calc R . .
H28C H 0.2544 0.9119 -0.0133 0.077 Uiso 1 1 calc R . .
C29 C 0.3531(2) 1.1131(2) 0.1348(2) 0.0510(6) Uani 1 1 d . . .
H29A H 0.3681 1.1731 0.2025 0.061 Uiso 1 1 calc R . .
H29B H 0.3477 1.1424 0.0849 0.061 Uiso 1 1 calc R . .
C30 C 0.4620(2) 1.0783(2) 0.1289(2) 0.0542(7) Uani 1 1 d . . .
H30A H 0.4522 1.0255 0.0587 0.065 Uiso 1 1 calc R . .
H30B H 0.5410 1.1442 0.1472 0.065 Uiso 1 1 calc R . .
C31 C 0.5498(2) 0.9636(2) 0.1645(2) 0.0517(7) Uani 1 1 d . . .
H31A H 0.5113 0.9045 0.0960 0.078 Uiso 1 1 calc R . .
H31B H 0.5572 0.9310 0.2106 0.078 Uiso 1 1 calc R . .
H31C H 0.6334 1.0135 0.1663 0.078 Uiso 1 1 calc R . .
C32 C 0.5205(2) 1.1086(2) 0.3024(2) 0.0521(7) Uani 1 1 d . . .
H32A H 0.4924 1.1693 0.3146 0.062 Uiso 1 1 calc R . .
H32B H 0.6133 1.1409 0.3173 0.062 Uiso 1 1 calc R . .
C33 C 0.4761(2) 1.0562(2) 0.37197(19) 0.0495(6) Uani 1 1 d . . .
H33A H 0.5071 0.9975 0.3616 0.059 Uiso 1 1 calc R . .
H33B H 0.5118 1.1129 0.4427 0.059 Uiso 1 1 calc R . .
C34 C 0.2980(3) 0.9332(2) 0.40261(18) 0.0519(7) Uani 1 1 d . . .
H34A H 0.3304 0.8756 0.3767 0.078 Uiso 1 1 calc R . .
H34B H 0.2062 0.8987 0.3877 0.078 Uiso 1 1 calc R . .
H34C H 0.3306 0.9756 0.4756 0.078 Uiso 1 1 calc R . .
C35 C 0.2911(2) 1.0947(2) 0.39644(18) 0.0498(6) Uani 1 1 d . . .
H35A H 0.3242 1.1349 0.4694 0.075 Uiso 1 1 calc R . .
H35B H 0.1993 1.0609 0.3819 0.075 Uiso 1 1 calc R . .
H35C H 0.3183 1.1463 0.3662 0.075 Uiso 1 1 calc R . .
C36 C 0.9610(3) 1.4156(3) 0.3057(3) 0.0922(11) Uani 1 1 d . . .
H36A H 0.9310 1.4697 0.3487 0.138 Uiso 1 1 calc R . .
H36B H 0.9225 1.3896 0.2350 0.138 Uiso 1 1 calc R . .
H36C H 1.0524 1.4505 0.3167 0.138 Uiso 1 1 calc R . .
C37 C 0.9274(3) 1.3240(3) 0.3301(3) 0.0767(9) Uani 1 1 d . . .
C38 C 0.9367(3) 1.2274(3) 0.2687(2) 0.0674(8) Uani 1 1 d . . .
H38 H 0.9635 1.2206 0.2081 0.081 Uiso 1 1 calc R . .
C39 C 0.9076(4) 1.1398(4) 0.2941(3) 0.0938(11) Uani 1 1 d . . .
H39 H 0.9156 1.0745 0.2503 0.113 Uiso 1 1 calc R . .
C40 C 0.8672(4) 1.1442(4) 0.3807(3) 0.1035(13) Uani 1 1 d . . .
H40 H 0.8467 1.0837 0.3975 0.124 Uiso 1 1 calc R . .
C41 C 0.8583(4) 1.2432(4) 0.4426(3) 0.0975(13) Uani 1 1 d . . .
H41 H 0.8321 1.2497 0.5034 0.117 Uiso 1 1 calc R . .
C42 C 0.8850(3) 1.3298(3) 0.4196(2) 0.0719(9) Uani 1 1 d . . .
H42 H 0.8756 1.3945 0.4632 0.086 Uiso 1 1 calc R . .
C48 C 0.628(3) 0.6066(10) 0.6070(9) 0.163(11) Uani 0.50 1 d P A -1
H48 H 0.6685 0.6643 0.6728 0.196 Uiso 0.50 1 calc PR A -1
C47 C 0.702(2) 0.572(3) 0.536(3) 0.20(2) Uani 0.50 1 d P A -1
H47 H 0.7913 0.6049 0.5501 0.243 Uiso 0.50 1 calc PR A -1
C49 C 0.497(3) 0.556(2) 0.578(2) 0.125(14) Uani 0.50 1 d P A -1
H49 H 0.4505 0.5796 0.6261 0.150 Uiso 0.50 1 calc PR A -1
C44 C 0.4241(16) 0.4631(15) 0.4734(15) 0.097(3) Uani 0.50 1 d P A -1
C46 C 0.6273(12) 0.4833(8) 0.4468(7) 0.074(3) Uani 0.50 1 d P A -1
H46 H 0.6703 0.4547 0.3978 0.088 Uiso 0.50 1 calc PR A -1
C43 C 0.304(2) 0.4258(13) 0.4516(16) 0.119(10) Uani 0.50 1 d P A -1
H43A H 0.2771 0.4355 0.3932 0.179 Uiso 0.50 1 calc PR A -1
H43B H 0.2758 0.4663 0.5092 0.179 Uiso 0.50 1 calc PR A -1
H43C H 0.2688 0.3469 0.4357 0.179 Uiso 0.50 1 calc PR A -1
C45 C 0.507(3) 0.4347(13) 0.4211(10) 0.077(8) Uani 0.50 1 d P A -1
H45 H 0.4719 0.3714 0.3577 0.092 Uiso 0.50 1 calc PR A -1
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
Li1 P1 2.737(3) . ?
Li1 P2 2.677(3) . ?
Li1 N1 2.203(4) . ?
Li1 N2 2.197(4) . ?
Li1 N3 2.173(4) . ?
P1 C1 1.7511(19) . ?
P1 C3 1.860(2) . ?
P1 C9 1.864(2) . ?
P2 C1 1.7507(19) . ?
P2 C15 1.858(2) . ?
P2 C21 1.8629(19) . ?
N1 C27 1.474(3) . ?
N1 C28 1.474(3) . ?
N1 C29 1.471(3) . ?
N2 C30 1.469(3) . ?
N2 C31 1.476(3) . ?
N2 C32 1.480(3) . ?
N3 C33 1.472(3) . ?
N3 C34 1.474(3) . ?
N3 C35 1.469(3) . ?
C1 C2 1.535(3) . ?
C2 C2 1.546(4) 2_565 ?
C3 C4 1.400(3) . ?
C3 C8 1.390(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.388(3) . ?
C6 C7 1.379(3) . ?
C7 C8 1.385(3) . ?
C9 C10 1.403(3) . ?
C9 C14 1.395(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.373(3) . ?
C12 C13 1.381(3) . ?
C13 C14 1.393(3) . ?
C15 C16 1.394(3) . ?
C15 C20 1.405(3) . ?
C16 C17 1.392(3) . ?
C17 C18 1.379(4) . ?
C18 C19 1.384(4) . ?
C19 C20 1.385(3) . ?
C21 C22 1.400(3) . ?
C21 C26 1.394(3) . ?
C22 C23 1.393(3) . ?
C23 C24 1.380(3) . ?
C24 C25 1.390(3) . ?
C25 C26 1.387(3) . ?
C29 C30 1.514(4) . ?
C32 C33 1.513(4) . ?
C36 C37 1.428(5) . ?
C37 C38 1.375(4) . ?
C37 C42 1.425(5) . ?
C38 C39 1.384(5) . ?
C39 C40 1.379(5) . ?
C40 C41 1.403(6) . ?
C41 C42 1.350(5) . ?
C48 C47 1.45(3) . ?
C48 C49 1.40(4) . ?
C47 C46 1.38(4) . ?
C49 C44 1.53(3) . ?
C44 C43 1.28(2) . ?
C44 C45 1.35(3) . ?
C46 C45 1.29(3) . ?
