#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100524.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_1100524
_chemical_formula_sum 'C16 H22 Li1 N1 O4'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2-z
3 x,1/2-y,1/2+z
4 1/2-x,1/2+y,z
5 -x,-y,-z
6 -1/2-x,-y,-1/2+z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,-1/2-y,-z
_cell_length_a 13.725(1)
_cell_length_b 13.261(1)
_cell_length_c 18.083(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.15
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 0.7223(3) 0.1600(3) 0.4280(2)
C1 C 0.6075(3) 0.1864(3) 0.3187(2)
H1 H 0.6061(28) 0.2517(35) 0.2930(23)
C2 C 0.6706(3) 0.1710(3) 0.3773(2)
C3 C 0.5412(3) 0.1119(3) 0.2921(2)
C4 C 0.4712(3) 0.1369(3) 0.2379(2)
C5 C 0.4024(3) 0.0686(4) 0.2144(3)
C6 C 0.3990(3) -0.0280(4) 0.2424(3)
C7 C 0.4684(4) -0.0546(3) 0.2943(3)
C8 C 0.5382(3) 0.0118(3) 0.3187(2)
H2 H 0.4711(32) 0.2131(36) 0.2170(25)
H3 H 0.3655(36) 0.0839(38) 0.1841(28)
H4 H 0.3514(35) -0.0730(37) 0.2267(26)
H5 H 0.4686(35) -0.1119(39) 0.3146(28)
H6 H 0.5872(35) -0.0019(35) 0.3548(26)
Li1 Li 0.8147(5) 0.1949(5) 0.5059(4)
O1 O 0.7596(2) 0.3107(2) 0.5778(2)
O2 O 0.8150(2) 0.1182(2) 0.6085(2)
O3 O 0.9533(2) 0.1311(2) 0.5033(2)
O4 O 0.8974(2) 0.3210(2) 0.4698(2)
C9 C 0.7418(3) 0.2607(4) 0.6513(2)
H7 H 0.6795(3) 0.2280(4) 0.6510(2)
H8 H 0.7414(3) 0.3105(4) 0.6896(2)
C10 C 0.8184(4) 0.1862(4) 0.6670(3)
H9 H 0.8810(4) 0.2182(4) 0.6689(3)
H10 H 0.8072(4) 0.1522(4) 0.7130(3)
C11 C 0.9013(3) 0.0478(3) 0.6063(3)
H11 H 0.8855(3) -0.0110(3) 0.5781(3)
H12 H 0.9171(3) 0.0274(3) 0.6558(3)
C12 C 0.9854(4) 0.0983(4) 0.5730(3)
H13 H 1.0048(4) 0.1547(4) 0.6026(3)
H14 H 1.0398(4) 0.0537(4) 0.5678(3)
C13 C 1.0191(3) 0.2060(3) 0.4676(2)
H15 H 1.0123(3) 0.1995(3) 0.4150(2)
H16 H 1.0854(3) 0.1911(3) 0.4805(2)
C14 C 0.9951(3) 0.3091(4) 0.4883(3)
H17 H 1.0036(3) 0.3173(4) 0.5406(3)
H18 H 1.0352(3) 0.3570(4) 0.4630(3)
C15 C 0.8502(4) 0.4125(3) 0.5046(3)
H19 H 0.7919(4) 0.4288(3) 0.4778(3)
H20 H 0.8936(4) 0.4688(3) 0.5018(3)
C16 C 0.8246(4) 0.3924(4) 0.5812(3)
H21 H 0.8818(4) 0.3737(4) 0.6086(3)
H22 H 0.7955(4) 0.4499(4) 0.6043(3)