#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100523.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_1100523
_chemical_formula_sum            'C29 H40 Li N3 O'
_[local]_cod_chemical_formula_sum_orig 'C29 H40 Li1 N3 O1'
_symmetry_cell_setting monoclinic
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 8.403(1)
_cell_length_b 17.024(2)
_cell_length_c 9.406(2)
_cell_angle_alpha 90
_cell_angle_beta 100.805(9)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.09
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.3480(4) 0.40500 -0.0976(3)
C1 C 0.3729(4) 0.5113(2) -0.2849(3)
C2 C 0.5130(4) 0.5417(3) -0.3253(3)
H1 H 0.6246(53) 0.5227(23) -0.2709(44)
C3 C 0.4720(4) 0.5982(3) -0.4297(3)
H2 H 0.5344(38) 0.6232(19) -0.4752(34)
C4 C 0.2988(4) 0.6054(2) -0.4590(3)
C5 C 0.1915(5) 0.6513(3) -0.5566(4)
H3 H 0.2323(5) 0.6881(3) -0.6183(4)
C6 C 0.0273(5) 0.6441(3) -0.5623(4)
H4 H -0.0462(5) 0.6752(3) -0.6301(4)
C7 C -0.0331(5) 0.5918(3) -0.4714(5)
H5 H -0.1480(5) 0.5885(3) -0.4763(5)
C8 C 0.0684(4) 0.5446(3) -0.3757(4)
H6 H 0.0248(4) 0.5084(3) -0.3148(4)
C9 C 0.2369(4) 0.5509(2) -0.3676(3)
C10 C 0.3627(4) 0.4527(2) -0.1827(4)
N2 N 0.4137(3) 0.3764(2) 0.2558(2)
N3 N 0.1117(3) 0.3043(2) 0.1295(3)
C11 C 0.5775(4) 0.4056(2) 0.2382(3)
H7 H 0.5623(4) 0.4501(2) 0.1743(3)
H8 H 0.6313(4) 0.3655(2) 0.1932(3)
C12 C 0.6847(4) 0.4303(3) 0.3771(3)
H9 H 0.6380(4) 0.4748(3) 0.4166(3)
H10 H 0.7884(4) 0.4458(3) 0.3578(3)
C13 C 0.7050(4) 0.3636(3) 0.4844(4)
H11 H 0.7665(4) 0.3822(3) 0.5745(4)
H12 H 0.7633(4) 0.3211(3) 0.4510(4)
C14 C 0.5392(4) 0.3363(3) 0.5097(3)
H13 H 0.4885(4) 0.3769(3) 0.5564(3)
H14 H 0.5527(4) 0.2913(3) 0.5722(3)
C15 C 0.4293(4) 0.3142(2) 0.3669(3)
H15 H 0.4784(4) 0.2699(2) 0.3291(3)
C16 C 0.2603(4) 0.2874(2) 0.3870(3)
H16 H 0.2746(4) 0.2495(2) 0.4638(3)
C17 C 0.1668(4) 0.3566(2) 0.4328(3)
H17 H 0.2291(4) 0.3813(2) 0.5169(3)
H18 H 0.0652(4) 0.3398(2) 0.4552(3)
C18 C 0.3071(4) 0.4422(2) 0.2841(3)
H19 H 0.2928(4) 0.4779(2) 0.2036(3)
H20 H 0.3591(4) 0.4703(2) 0.3686(3)
C19 C 0.1595(4) 0.2497(3) 0.2532(3)
H21 H 0.2210(4) 0.2075(3) 0.2228(3)
H22 H 0.0635(4) 0.2275(3) 0.2785(3)
C20 C 0.1420(4) 0.4137(3) 0.3072(3)
H23 H 0.0847(4) 0.4583(3) 0.3351(3)
C21 C 0.0346(4) 0.3757(3) 0.1771(3)
H24 H -0.0624(4) 0.3590(3) 0.2084(3)
C22 C -0.0171(4) 0.4305(3) 0.0491(4)
H25 H 0.0771(4) 0.4483(3) 0.0145(4)
H26 H -0.0702(4) 0.4756(3) 0.0800(4)
C23 C -0.1306(5) 0.3902(3) -0.0735(4)
H27 H -0.1544(5) 0.4246(3) -0.1557(4)
H28 H -0.2305(5) 0.3777(3) -0.0431(4)
C24 C -0.0541(5) 0.3148(3) -0.1153(4)
H29 H 0.0389(5) 0.3279(3) -0.1562(4)
H30 H -0.1294(5) 0.2870(3) -0.1872(4)
C25 C -0.0029(5) 0.2632(3) 0.0157(4)
H31 H -0.0978(5) 0.2484(3) 0.0524(4)
H32 H 0.0473(5) 0.2162(3) -0.0115(4)
Li1 Li 0.3255(6) 0.3292(3) 0.0578(5)
O1 O 0.4176(3) 0.2327(2) -0.0039(2)
C26 C 0.3916(10) 0.2183(5) -0.1544(6)
H33 H 0.4469(10) 0.2580(5) -0.1986(6)
H34 H 0.2788(10) 0.2197(5) -0.1973(6)
C27 C 0.4604(9) 0.1413(4) -0.1758(6)
H35 H 0.5109(9) 0.1409(4) -0.2592(6)
H36 H 0.3774(9) 0.1020(4) -0.1877(6)
C28 C 0.5815(8) 0.1278(3) -0.0457(5)
H37 H 0.6888(8) 0.1370(3) -0.0632(5)
H38 H 0.5746(8) 0.0745(3) -0.0146(5)
C29 C 0.5461(6) 0.1838(3) 0.0648(5)
H39 H 0.5124(6) 0.1554(3) 0.1420(5)
H40 H 0.6397(6) 0.2145(3) 0.1039(5)
_cod_database_code 1100523