#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000293.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_2000293
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  1552
_journal_page_last  1554
loop_
_publ_author_name
 'Leban, I.'
 'Svete, J.'
 'Stanovnik, B.'
 'Tisler, M.'
_chemical_formula_moiety  'C18H18N4.C2H4O2'
_chemical_formula_sum  'C20 H22 N4 O2'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P21/c'
_symmetry_space_group_name_Hall  ?
_cell_length_a  12.768(2)
_cell_length_b  7.416(3)
_cell_length_c  19.206(3)
_cell_angle_alpha  90
_cell_angle_beta  98.710(10)
_cell_angle_gamma  90
_cell_volume  1797.6(8)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.309
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  744
_exptl_absorpt_coefficient_mu  0.102
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O1 .8211(2) .0816(4) -.00670(10)
     .067
 C2 .7796(3) .0547(5) .0549(2) .053
 N3 .6824(2) .1006(4) .0530(2) .051
 C4 .6503(3) .1679(6) -.0145(2) .053
 C5 .7368(3) .1547(7) -.0547(2) .071
 O5 .7480(3) .1922(6) -.1136(2) .108
 C6 .5540(3) .2396(6) -.0376(2) .054
 N7 .4768(2) .2541(4) .0023(2) .049
 C8 .3787(3) .3324(5) -.0207(2) .048
 N9 .3644(2) .4036(4) -.0846(2) .051
 C10 .2695(3) .4782(6) -.1054(2) .054
 C13 .2520(4) .5644(8) -.1767(3) .074
 C11 .1922(3) .4756(6) -.0622(3) .066
 C12 .2141(3) .3996(6) .0033(2) .063
 C14 .1369(4) .3864(11) .0535(3) .095
 N13 .3107(2) .3257(5) .0256(2) .059
 C31 .8487(3) -.0251(5) .1146(2) .052
 C32 .8060(3) -.0608(6) .1754(2) .061
 C33 .8659(4) -.1414(7) .2323(2) .070
 C34 .9700(4) -.1895(7) .2289(3) .071
 C35 1.0127(3) -.1518(7) .1700(3) .074
 C36 .9535(3) -.0691(6) .1120(2) .062
 O11 .5044(3) .1611(6) .1501(2) .098
 O21 .3606(3) .2965(6) .1699(2) .101
 C21 .4524(4) .2241(7) .1909(2) .067
 C22 .4855(6) .2292(9) .2683(3) .092
 H6 .538(3) .281(5) -.082(2) ?
 H7 .488(3) .222(6) .051(2) ?
 H131 .182(4) .604(9) -.194(3) ?
 H132 .268(5) .484(8) -.211(3) ?
 H133 .296(5) .656(8) -.173(4) ?
 H11 .126(3) .522(6) -.078(2) ?
 H141 .161(5) .408(10) .102(2) ?
 H142 .102(5) .484(8) .064(4) ?
 H143 .072(4) .343(9) .031(3) ?
 H32 .736(3) -.024(6) .177(2) ?
 H33 .839(3) -.168(5) .277(2) ?
 H34 1.010(3) -.235(6) .274(2) ?
 H35 1.083(3) -.180(5) .164(2) ?
 H36 .985(3) -.044(6) .072(2) ?
 H21 .350(3) .304(6) .119(2) ?
 H221 .559(3) .185(9) .279(3) ?
 H222 .470(5) .346(7) .287(3) ?
 H223 .456(5) .131(8) .290(3) ?