#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000790.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_2000790
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  1327
_journal_page_last  1329
loop_
_publ_author_name
 'Boggess, R.K.'
_chemical_formula_moiety  'C16 H14 N3 O1,Cl1 O4'
_chemical_formula_sum  'C16 H14 Cl1 N3 O5'
_chemical_formula_weight  363.8
_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  12.301(3)
_cell_length_b  13.300(4)
_cell_length_c  10.817(3)
_cell_angle_alpha  90.
_cell_angle_beta  110.94(2)
_cell_angle_gamma  90.
_cell_volume  1652.8(8)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.462
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  752
_exptl_absorpt_coefficient_mu  0.26
_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
 C1 .2415(2) .7056(2) .1961(3)
 O .2441(2) .7810(2) .1059(2)
 C1a .3434(2) .7258(2) .3255(3)
 N2a .3815(2) .6513(2) .4140(2)
 C3a .4628(3) .6640(3) .5342(3)
 C4a .5107(3) .7567(3) .5709(4)
 C5a .4759(3) .8334(3) .4823(4)
 C6a .3921(3) .8190(2) .3592(4)
 C1b .2431(2) .6032(2) .1340(3)
 N2b .2822(2) .5257(2) .2145(3)
 C3b .2788(3) .4346(3) .1606(4)
 C4b .2372(3) .4184(3) .0269(4)
 C5b .1964(4) .4979(3) -.0542(4)
 C6b .1991(3) .5924(3) -.0016(3)
 C1c .1275(2) .7149(2) .2253(3)
 N2c .0658(2) .7956(2) .1717(3)
 C3c -.0350(4) .8097(4) .1917(4)
 C4c -.0732(3) .7452(4) .2664(4)
 C5c -.0068(3) .6623(4) .3226(4)
 C6c .0953(3) .6465(3) .3013(3)
 Cl .31070(10)
    .07360(10)
       .11130(10)
 O1 .2139(3) .0193(3) .1141(4)
 O2 .2953(3) .1783(2) .1199(3)
 O3 .4130(3) .0409(2) .2121(3)
 O4 .3214(3) .0519(2) -.0097(3)
 H(o) .184(3)   .812(3)   .096(3)
 H(n)a .350(3)   .593(3)   .388(3)
 H3a .4871 .6083 .5942
 H4a .5678 .7676 .6575
 H5a .5104 .8987 .5061
 H6a .3680 .8738 .2976
 H3b .3068 .3780 .2184
 H4b .2371 .3522 -.0084
 H5b .1655 .4884 -.1484
 H6b .1709 .6495 -.0582
 H3c -.0820 .8671 .1521
 H4c -.1452 .7577 .2793
 H5c -.0315 .6164 .3758
 H6c .1431 .5891 .3386