#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000229.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_2000229
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2207
_journal_page_last  2209
loop_
_publ_author_name
 'Kratochvil, B.'
 'Ondracek, J.'
 'Novotny, J.'
 'Haber, V.'
_chemical_formula_moiety  'C11 H18 N3 O2 Zn1,Br1'
_chemical_formula_sum  'C11 H18 Br1 N3 O2 Zn1'
_chemical_formula_weight  369.57
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_cell_length_a  9.1290(10)
_cell_length_b  14.2070(10)
_cell_length_c  11.0030(10)
_cell_angle_alpha  90
_cell_angle_beta  102.360(10)
_cell_angle_gamma  90
_cell_volume  1393.9(2)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.76
_exptl_crystal_density_meas  1.770(10)
_exptl_crystal_F_000  744
_exptl_absorpt_coefficient_mu  4.64
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Br .20046(4) .82506(3) .90504(4) .04100(10)
 Zn .17059(4) .44172(3) .15589(3) .02820(10)
 O1 .1520(2) .4020(2) -.0211(2) .0387(7)
 OW .1309(3) .5822(2) .1287(3) .0312(7)
 N1 .3951(3) .4165(2) .1897(2) .0307(8)
 N2 .2148(4) .4351(2) .3576(3) .0364(9)
 N3 -.0396(4) .3944(3) .1729(3) .0413(10)
 C1 .4692(4) .4290(3) .3206(3) .0404(11)
 C2 .3639(4) .3942(3) .4017(3) .0351(10)
 C3 .0895(5) .3827(3) .3911(4) .0470(13)
 C4 -.0548(5) .4077(4) .3019(4) .0509(14)
 C5 .2593(4) .3789(2) -.0798(3) .0295(9)
 C6 .2206(4) .3554(3) -.2068(3) .0338(10)
 C7 .3263(4) .3298(3) -.2723(4) .0384(12)
 C8 .4773(5) .3282(3) -.2161(4) .0428(12)
 C9 .5193(4) .3498(2) -.0921(4) .0360(11)
 C10 .4133(4) .3744(2) -.0207(3) .0289(9)
 C11 .4720(4) .3915(3) .1107(3) .0321(10)
 H1OW .039(5) .597(3) .102(4) .043(11)
 H2OW .150(4) .612(3) .188(4) .029(12)
 HN2 .216(4) .490(3) .385(3) .031(10)
 H1N3 -.101(5) .426(3) .123(4) .052(14)
 H2N3 -.064(6) .342(4) .150(5) .061(16)
 H1C1 .484(4) .496(3) .326(4) .044(11)
 H2C1 .568(5) .397(3) .345(4) .051(11)
 H1C2 .356(4) .327(3) .396(3) .033(10)
 H2C2 .403(4) .410(3) .486(4) .044(10)
 H1C3 .087(4) .401(3) .481(4) .052(11)
 H2C3 .094(5) .321(3) .372(4) .059(14)
 H1C4 -.127(5) .373(4) .316(4) .063(14)
 H2C4 -.085(4) .476(3) .318(4) .045(11)
 HC6 .119(5) .355(3) -.242(4) .058(13)
 HC7 .291(4) .308(2) -.357(4) .036(10)
 HC8 .560(5) .310(3) -.255(4) .062(13)
 HC9 .623(5) .344(3) -.044(4) .044(11)
 HC11 .575(5) .385(3) .134(4) .057(12)