#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300639.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_4300639
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051704i
_journal_year                    2006
_chemical_formula_sum            'C40 H66 Li N5 O'
_chemical_formula_weight         639.92
_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                102.866(3)
_cell_angle_beta                 91.019(4)
_cell_angle_gamma                98.275(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9605(12)
_cell_length_b                   11.5019(14)
_cell_length_c                   18.077(2)
_cell_measurement_temperature    121(2)
_cell_volume                     1995.3(4)
_diffrn_ambient_temperature      121(2)
_exptl_crystal_density_diffrn    1.065
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300639
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 0.19767(18) 0.20386(16) 0.32635(10) 0.0190(4) Uani 1 1 d . . .
C2 C 0.1549(2) 0.31029(17) 0.29770(11) 0.0207(4) Uani 1 1 d . . .
N3 N 0.22789(15) 0.33126(13) 0.23347(8) 0.0209(4) Uani 1 1 d . . .
C4 C 0.18390(18) 0.41145(15) 0.19432(10) 0.0200(4) Uani 1 1 d . . .
C5 C 0.15223(18) 0.37040(16) 0.11426(10) 0.0218(4) Uani 1 1 d . . .
C6 C 0.12634(19) 0.45139(17) 0.07090(11) 0.0255(5) Uani 1 1 d . . .
C7 C 0.1244(2) 0.57168(17) 0.10316(12) 0.0282(5) Uani 1 1 d . . .
C8 C 0.1489(2) 0.61158(17) 0.18098(12) 0.0276(5) Uani 1 1 d . . .
C9 C 0.18019(18) 0.53588(16) 0.22666(10) 0.0216(4) Uani 1 1 d . . .
C10 C 0.2162(2) 0.59101(17) 0.31064(11) 0.0247(5) Uani 1 1 d . . .
C11 C 0.3216(3) 0.70562(19) 0.32352(14) 0.0358(6) Uani 1 1 d . . .
C12 C 0.0902(3) 0.6176(2) 0.35372(14) 0.0392(6) Uani 1 1 d . . .
C13 C 0.1445(2) 0.23813(17) 0.07563(11) 0.0270(5) Uani 1 1 d . . .
C14 C 0.2645(3) 0.2141(2) 0.02675(14) 0.0400(6) Uani 1 1 d . . .
C15 C 0.0111(2) 0.1904(2) 0.02834(14) 0.0351(5) Uani 1 1 d . . .
N16 N 0.20621(14) 0.09819(12) 0.26473(8) 0.0175(3) Uani 1 1 d . . .
N17 N 0.32952(14) 0.09012(13) 0.23361(8) 0.0189(3) Uani 1 1 d . . .
C18 C 0.30972(18) -0.01163(15) 0.17963(10) 0.0182(4) Uani 1 1 d . . .
C19 C 0.17461(19) -0.06620(16) 0.17521(10) 0.0203(4) Uani 1 1 d . . .
C20 C 0.10843(18) 0.00474(15) 0.22980(10) 0.0192(4) Uani 1 1 d . . .
C21 C -0.04351(18) -0.01105(16) 0.23963(11) 0.0241(4) Uani 1 1 d . . .
C22 C -0.0909(2) 0.0409(2) 0.31835(13) 0.0289(5) Uani 1 1 d . . .
C23 C -0.1091(2) 0.0468(2) 0.18216(14) 0.0361(6) Uani 1 1 d . . .
C24 C -0.0988(2) -0.1469(2) 0.22022(17) 0.0404(6) Uani 1 1 d . . .
C25 C 0.42572(18) -0.05770(16) 0.13487(10) 0.0216(4) Uani 1 1 d . . .
C26 C 0.3717(3) -0.1366(2) 0.05805(13) 0.0370(6) Uani 1 1 d . . .
C27 C 0.4970(2) -0.1324(2) 0.17901(14) 0.0343(5) Uani 1 1 d . . .
C28 C 0.5277(2) 0.04894(19) 0.12375(13) 0.0285(5) Uani 1 1 d . . .
N29 N 0.32369(15) 0.23632(12) 0.37357(8) 0.0200(4) Uani 1 1 d . . .
N30 N 0.42952(15) 0.31036(12) 0.35178(8) 0.0200(3) Uani 1 1 d . . .
C31 C 0.52622(18) 0.33006(15) 0.40680(10) 0.0195(4) Uani 1 1 d . . .
C32 C 0.4839(2) 0.26830(17) 0.46300(11) 0.0242(5) Uani 1 1 d . . .
C33 C 0.35501(18) 0.20943(15) 0.44128(10) 0.0204(4) Uani 1 1 d . . .
C34 C 0.26474(19) 0.12639(16) 0.48168(10) 0.0246(4) Uani 1 1 d . . .
C35 C 0.3463(3) 0.1172(2) 0.55284(13) 0.0361(6) Uani 1 1 d . . .
C36 C 0.2326(2) 0.00004(18) 0.43088(13) 0.0294(5) Uani 1 1 d . . .
C37 C 0.1367(2) 0.1787(2) 0.50914(13) 0.0306(5) Uani 1 1 d . . .
C38 C 0.66193(18) 0.40521(16) 0.40301(11) 0.0248(5) Uani 1 1 d . . .
C39 C 0.7583(3) 0.3203(2) 0.36519(17) 0.0445(7) Uani 1 1 d . . .
C40 C 0.7198(2) 0.4672(2) 0.48366(13) 0.0336(5) Uani 1 1 d . . .
C41 C 0.6476(3) 0.5020(2) 0.35886(13) 0.0331(5) Uani 1 1 d . . .
Li42 Li 0.4068(3) 0.2853(3) 0.23282(17) 0.0244(7) Uiso 1 1 d . . .
O43 O 0.54592(13) 0.36502(11) 0.17100(7) 0.0293(3) Uani 1 1 d . . .
C44 C 0.5178(3) 0.4769(2) 0.15385(16) 0.0407(6) Uani 1 1 d . . .
C45 C 0.6299(12) 0.5096(12) 0.1028(9) 0.089(4) Uani 0.589(17) 1 d P . .
H109 H 0.6472 0.5974 0.1055 0.107 Uiso 0.589(17) 1 calc PR . .
H108 H 0.6096 0.4652 0.0492 0.107 Uiso 0.589(17) 1 calc PR . .
C46 C 0.7538(17) 0.4648(13) 0.1413(9) 0.075(4) Uani 0.589(17) 1 d P . .
H111 H 0.8311 0.4566 0.1078 0.089 Uiso 0.589(17) 1 calc PR . .
H110 H 0.7855 0.5184 0.1912 0.089 Uiso 0.589(17) 1 calc PR . .
C47 C 0.6820(2) 0.3469(2) 0.14865(15) 0.0348(5) Uani 1 1 d . . .
H48 H 0.1284(15) 0.1803(13) 0.3596(8) 0.005(4) Uiso 1 1 d . . .
H49 H 0.1629(16) 0.3798(14) 0.3466(9) 0.014(4) Uiso 1 1 d . . .
H50 H 0.0516(19) 0.2902(15) 0.2831(10) 0.029(5) Uiso 1 1 d . . .
H51 H 0.1098(17) 0.4203(15) 0.0143(10) 0.022(5) Uiso 1 1 d . . .
H52 H 0.1043(19) 0.6267(17) 0.0712(11) 0.044(6) Uiso 1 1 d . . .
H53 H 0.1479(19) 0.6989(17) 0.2056(10) 0.038(6) Uiso 1 1 d . . .
H54 H 0.2609(17) 0.5372(14) 0.3307(9) 0.019(5) Uiso 1 1 d . . .
H55 H 0.405(2) 0.6839(19) 0.2969(12) 0.054(7) Uiso 1 1 d . . .
H56 H 0.3420(18) 0.7374(16) 0.3784(11) 0.034(6) Uiso 1 1 d . . .
H57 H 0.2803(19) 0.7703(17) 0.3063(10) 0.038(6) Uiso 1 1 d . . .
H58 H 0.0422(18) 0.6749(16) 0.3325(10) 0.028(5) Uiso 1 1 d . . .
H59 H 0.030(2) 0.5419(19) 0.3499(11) 0.044(7) Uiso 1 1 d . . .
H60 H 0.109(2) 0.6511(18) 0.4121(13) 0.052(7) Uiso 1 1 d . . .
H61 H 0.1496(17) 0.1958(15) 0.1150(10) 0.024(5) Uiso 1 1 d . . .
H62 H 0.351(2) 0.2398(17) 0.0545(11) 0.040(6) Uiso 1 1 d . . .
H63 H 0.261(2) 0.127(2) -0.0003(11) 0.051(7) Uiso 1 1 d . . .
H64 H 0.267(2) 0.2579(18) -0.0157(12) 0.050(7) Uiso 1 1 d . . .
H65 H 0.0106(19) 0.2256(17) -0.0179(11) 0.039(6) Uiso 1 1 d . . .
H66 H 0.0018(19) 0.1012(18) 0.0076(11) 0.039(6) Uiso 1 1 d . . .
H67 H -0.067(2) 0.2076(18) 0.0608(11) 0.045(7) Uiso 1 1 d . . .
H68 H 0.1337(17) -0.1371(15) 0.1408(9) 0.017(5) Uiso 1 1 d . . .
H69 H -0.190(2) 0.0166(17) 0.3169(11) 0.042(6) Uiso 1 1 d . . .
H70 H -0.046(2) 0.0093(18) 0.3567(11) 0.047(6) Uiso 1 1 d . . .
H71 H -0.0748(19) 0.1318(18) 0.3302(11) 0.042(6) Uiso 1 1 d . . .
H72 H -0.075(2) 0.1321(19) 0.1910(11) 0.046(7) Uiso 1 1 d . . .
H73 H -0.089(2) 0.0079(17) 0.1277(12) 0.044(6) Uiso 1 1 d . . .
H74 H -0.209(2) 0.0419(17) 0.1861(11) 0.042(6) Uiso 1 1 d . . .
H75 H -0.081(2) -0.1896(19) 0.1655(12) 0.053(7) Uiso 1 1 d . . .
H76 H -0.197(2) -0.1579(18) 0.2253(11) 0.052(7) Uiso 1 1 d . . .
H77 H -0.058(2) -0.1896(18) 0.2520(12) 0.047(7) Uiso 1 1 d . . .
H78 H 0.310(2) -0.2117(18) 0.0620(11) 0.044(6) Uiso 1 1 d . . .
H79 H 0.449(2) -0.1626(17) 0.0286(11) 0.047(6) Uiso 1 1 d . . .
H80 H 0.319(2) -0.0923(18) 0.0273(11) 0.047(7) Uiso 1 1 d . . .
H81 H 0.530(2) -0.0811(18) 0.2331(12) 0.044(6) Uiso 1 1 d . . .
H82 H 0.431(2) -0.2024(18) 0.1855(11) 0.043(6) Uiso 1 1 d . . .
H83 H 0.5711(18) -0.1635(15) 0.1483(9) 0.023(5) Uiso 1 1 d . . .
H84 H 0.5634(18) 0.1014(16) 0.1747(11) 0.032(6) Uiso 1 1 d . . .
H85 H 0.4849(19) 0.0973(16) 0.0976(11) 0.034(6) Uiso 1 1 d . . .
H86 H 0.6037(18) 0.0198(15) 0.0918(10) 0.025(5) Uiso 1 1 d . . .
H87 H 0.5329(17) 0.2713(14) 0.5090(9) 0.017(5) Uiso 1 1 d . . .
H88 H 0.285(2) 0.0624(18) 0.5814(11) 0.052(6) Uiso 1 1 d . . .
H89 H 0.3603(19) 0.1955(18) 0.5908(11) 0.037(6) Uiso 1 1 d . . .
H90 H 0.430(2) 0.0833(17) 0.5385(11) 0.040(6) Uiso 1 1 d . . .
H91 H 0.312(2) -0.0358(17) 0.4132(11) 0.039(6) Uiso 1 1 d . . .
H92 H 0.178(2) -0.0033(17) 0.3840(12) 0.044(6) Uiso 1 1 d . . .
H93 H 0.174(2) -0.0550(17) 0.4591(11) 0.042(6) Uiso 1 1 d . . .
H94 H 0.073(2) 0.1863(17) 0.4699(12) 0.043(6) Uiso 1 1 d . . .
H95 H 0.088(2) 0.1273(18) 0.5378(11) 0.046(6) Uiso 1 1 d . . .
H96 H 0.155(2) 0.2611(19) 0.5435(11) 0.044(6) Uiso 1 1 d . . .
H97 H 0.761(3) 0.259(2) 0.3918(14) 0.079(9) Uiso 1 1 d . . .
H98 H 0.844(2) 0.367(2) 0.3617(12) 0.060(8) Uiso 1 1 d . . .
H99 H 0.7256(19) 0.2840(17) 0.3123(11) 0.032(6) Uiso 1 1 d . . .
H100 H 0.807(2) 0.5134(17) 0.4797(10) 0.034(6) Uiso 1 1 d . . .
H101 H 0.656(2) 0.5240(18) 0.5129(11) 0.045(6) Uiso 1 1 d . . .
H102 H 0.738(2) 0.4088(18) 0.5110(11) 0.045(7) Uiso 1 1 d . . .
H103 H 0.586(2) 0.5576(17) 0.3858(11) 0.043(6) Uiso 1 1 d . . .
H104 H 0.616(2) 0.4650(17) 0.3059(11) 0.039(6) Uiso 1 1 d . . .
H105 H 0.731(2) 0.5457(16) 0.3558(10) 0.033(6) Uiso 1 1 d . . .
H106 H 0.493(3) 0.525(2) 0.2011(14) 0.080(9) Uiso 1 1 d . . .
H107 H 0.445(3) 0.463(2) 0.1111(16) 0.102(11) Uiso 1 1 d . . .
H112 H 0.731(2) 0.331(2) 0.1927(13) 0.068(8) Uiso 1 1 d . . .
H113 H 0.677(2) 0.2755(19) 0.1080(12) 0.056(7) Uiso 1 1 d . . .
C45A C 0.6508(11) 0.5465(10) 0.1476(10) 0.051(3) Uani 0.411(17) 1 d P . .
H2A H 0.6921 0.5898 0.1983 0.061 Uiso 0.411(17) 1 calc PR . .
H1A H 0.6438 0.6054 0.1158 0.061 Uiso 0.411(17) 1 calc PR . .
C46A C 0.734(2) 0.4456(16) 0.1086(8) 0.044(3) Uani 0.411(17) 1 d P . .
H3A H 0.7134 0.4203 0.0531 0.053 Uiso 0.411(17) 1 calc PR . .
H4A H 0.8335 0.4718 0.1185 0.053 Uiso 0.411(17) 1 calc PR . .
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 N29 1.459(2) . ?
C1 N16 1.468(2) . ?
C1 C2 1.541(2) . ?
C1 H48 0.972(15) . ?
C2 N3 1.428(2) . ?
C2 H49 1.045(16) . ?
C2 H50 1.037(19) . ?
N3 C4 1.393(2) . ?
N3 Li42 1.929(3) . ?
C4 C9 1.426(2) . ?
C4 C5 1.433(2) . ?
C5 C6 1.391(2) . ?
C5 C13 1.516(2) . ?
C6 C7 1.380(3) . ?
C6 H51 1.009(16) . ?
C7 C8 1.384(3) . ?
C7 H52 0.985(19) . ?
C8 C9 1.388(2) . ?
C8 H53 1.005(18) . ?
C9 C10 1.524(2) . ?
C10 C12 1.521(3) . ?
C10 C11 1.533(3) . ?
C10 H54 0.941(16) . ?
C11 H55 1.00(2) . ?
C11 H56 0.984(19) . ?
C11 H57 1.00(2) . ?
C12 H58 1.003(18) . ?
C12 H59 0.97(2) . ?
C12 H60 1.04(2) . ?
C13 C14 1.519(3) . ?
C13 C15 1.529(3) . ?
C13 H61 0.952(17) . ?
C14 H62 0.96(2) . ?
C14 H63 1.00(2) . ?
C14 H64 1.01(2) . ?
C15 H65 1.01(2) . ?
C15 H66 1.000(19) . ?
C15 H67 1.00(2) . ?
N16 N17 1.3666(19) . ?
N16 C20 1.370(2) . ?
N17 C18 1.334(2) . ?
N17 Li42 2.270(3) . ?
C18 C19 1.394(2) . ?
C18 C25 1.513(2) . ?
C19 C20 1.376(2) . ?
C19 H68 0.942(16) . ?
C20 C21 1.517(2) . ?
C21 C22 1.527(3) . ?
C21 C23 1.536(3) . ?
C21 C24 1.539(3) . ?
C22 H69 0.99(2) . ?
C22 H70 0.98(2) . ?
C22 H71 1.007(19) . ?
C23 H72 0.97(2) . ?
C23 H73 1.02(2) . ?
C23 H74 1.00(2) . ?
C24 H75 1.03(2) . ?
C24 H76 0.98(2) . ?
C24 H77 0.96(2) . ?
C25 C26 1.521(3) . ?
C25 C28 1.528(3) . ?
C25 C27 1.530(3) . ?
C26 H78 1.00(2) . ?
C26 H79 0.99(2) . ?
C26 H80 1.02(2) . ?
C27 H81 1.04(2) . ?
C27 H82 0.99(2) . ?
C27 H83 0.991(17) . ?
C28 H84 1.009(18) . ?
C28 H85 0.94(2) . ?
C28 H86 1.011(17) . ?
N29 C33 1.369(2) . ?
N29 N30 1.3775(18) . ?
N30 C31 1.331(2) . ?
N30 Li42 2.109(3) . ?
C31 C32 1.402(2) . ?
C31 C38 1.508(2) . ?
C32 C33 1.369(3) . ?
C32 H87 0.948(16) . ?
C33 C34 1.530(2) . ?
C34 C36 1.523(3) . ?
C34 C37 1.532(3) . ?
C34 C35 1.541(3) . ?
C35 H88 1.04(2) . ?
C35 H89 0.993(19) . ?
C35 H90 0.99(2) . ?
C36 H91 0.97(2) . ?
C36 H92 0.99(2) . ?
C36 H93 1.02(2) . ?
C37 H94 0.97(2) . ?
C37 H95 0.96(2) . ?
C37 H96 1.00(2) . ?
C38 C41 1.528(3) . ?
C38 C39 1.529(3) . ?
C38 C40 1.534(3) . ?
C39 H97 0.95(3) . ?
C39 H98 0.95(2) . ?
C39 H99 0.983(19) . ?
C40 H100 0.96(2) . ?
C40 H101 1.04(2) . ?
C40 H102 0.95(2) . ?
C41 H103 1.006(19) . ?
C41 H104 0.98(2) . ?
C41 H105 0.91(2) . ?
Li42 O43 2.038(3) . ?
O43 C47 1.452(2) . ?
O43 C44 1.452(2) . ?
C44 C45A 1.466(10) . ?
C44 C45 1.520(8) . ?
C44 H106 0.97(2) . ?
C44 H107 1.02(3) . ?
C45 C46 1.61(2) . ?
C45 H109 0.9900 . ?
C45 H108 0.9900 . ?
C46 C47 1.475(15) . ?
C46 H111 0.9900 . ?
C46 H110 0.9900 . ?
C47 C46A 1.516(17) . ?
C47 H112 0.99(2) . ?
C47 H113 0.97(2) . ?
C45A C46A 1.57(2) . ?
C45A H2A 0.9900 . ?
C45A H1A 0.9900 . ?
C46A H3A 0.9900 . ?
C46A H4A 0.9900 . ?
