#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000713.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_2000713
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  1528
_journal_page_last  1530
loop_
_publ_author_name
 'Gilardi, r.'
 'George, C.'
 'Flippen-Anderson, J.L.'
_chemical_formula_sum  'C8 H12 N4 O5'
_chemical_formula_weight  244.2
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  ?
_cell_length_a  7.8010(10)
_cell_length_b  19.885(3)
_cell_length_c  7.0770(10)
_cell_angle_alpha  90.
_cell_angle_beta  91.35(2)
_cell_angle_gamma  90.
_cell_volume  1097.5(3)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.478
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  512
_exptl_absorpt_coefficient_mu  1.02
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.54178
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 C(1) .3029(2) .36740(10)
         .4998(2) .0380(10)
 N(2) .2131(2) .34320(10)
         .3325(2) .0380(10)
 C(3) .0294(2) .33710(10)
         .3537(2) .0460(10)
 N(4) .0052(2) .35630(10)
         .5489(2) .0420(10)
 C(5) .1589(2) .38090(10)
         .6411(2) .0380(10)
 N(6) .1577(2) .45570(10)
         .6568(2) .0440(10)
 C(7) .2563(2) .47940(10)
         .4969(3) .0500(10)
 O(8) .38530(10)
      .43030(10)
         .4743(2) .0490(10)
 C(9) .2871(2) .31500(10)
         .1795(2) .0450(10)
 C(10) .4776(3) .31870(10)
       .1687(3) .0680(10)
 O(11) .1972(2) .28920(10)
       .0556(2) .0600(10)
 C(12) -.1466(2) .34210(10)
        .6311(3) .0500(10)
 C(13) -.1652(3) .35910(10)
        .8346(3) .0710(10)
 O(14) -.2626(2) .31730(10)
        .5367(2) .0740(10)
 N(6') .2163(2) .48100(10)
       .8335(2) .0620(10)
 O(6A) .2789(3) .53670(10)
       .8340(3) .0990(10)
 O(6B) .1848(3) .44810(10)
       .9733(2) .0900(10)
 H(1) .3890 .3353 .5374 ?
 H(3A) -.0080 .2917 .3314 ?
 H(3B) -.0314 .3669 .2690 ?
 H(5) .1711 .3604 .7634 ?
 H(7A) .3063 .5226 .5239 ?
 H(7B) .1847 .4825 .3850 ?
 H(10A) .5294 .3019 .2836 ?
 H(10B) .5118 .3647 .1508 ?
 H(10C) .5150 .2922 .0639 ?
 H(10D) .5220 .3487 .2644 ?
 H(10E) .5081 .3353 .0463 ?
 H(10F) .5261 .2748 .1875 ?
 H(13A) -.0593 .3502 .9021 ?
 H(13B) -.2549 .3323 .8869 ?
 H(13C) -.1936 .4059 .8468 ?
 H(13D) -.0904 .3959 .8679 ?
 H(13E) -.2818 .3718 .8570 ?
 H(13F) -.1347 .3206 .9108 ?