#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300043.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_2300043
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2002
_journal_volume  35
_journal_page_first  669
_journal_page_last  673
_chemical_formula_sum  'C19 H13 N5 O5'
_chemical_formula_weight  391.34
_symmetry_cell_setting  'monoclinic'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  11.720(6)
_cell_length_b  6.831(4)
_cell_length_c  11.045(6)
_cell_angle_alpha  90.00
_cell_angle_beta  94.38(2)
_cell_angle_gamma  90.00
_cell_volume  881.7(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.474
_diffrn_ambient_temperature  295(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  C1 0.5482(8) 0.0401 0.3273(8) 0.060(2) Uiso d . 1 . C
  C2 0.6418(10) 0.059(5)  0.2580(8) 0.060 Uiso d . 1 . C
  C3 0.7541(8) 0.033(5)  0.3112(9) 0.060 Uiso d . 1 . C
  C4 0.7654(8) 0.004(5)  0.4382(8) 0.060 Uiso d . 1 . C
  C5 0.6719(8) -0.021(5)  0.5098(10) 0.060 Uiso d . 1 . C
  C6 0.5622(10) 0.011(5)  0.4553(8) 0.060 Uiso d . 1 . C
  C7 0.4304(10) 0.068(4)  0.2728(8) 0.060 Uiso d . 1 . C
  N8 0.6246(6) 0.090(4)  0.1224(7) 0.060 Uiso d . 1 . N
  O9 0.5280(6) 0.110(3)  0.0801(5) 0.060 Uiso d . 1 . O
  O10 0.7054(6) 0.081(3)  0.0621(6) 0.060 Uiso d . 1 . O
  N11 0.8817(6) -0.019(3)  0.4993(7) 0.060 Uiso d . 1 . N
  O12 0.9648(7) 0.001(3)  0.4413(6) 0.060 Uiso d . 1 . O
  O13 0.8902(6) -0.068(3)  0.6054(6) 0.060 Uiso d . 1 . O
  N14 0.4620(8) 0.000(5)  0.5186(8) 0.060 Uiso d . 1 . N
  N15 0.4706(7) 0.053(3)  0.6259(6) 0.060 Uiso d . 1 . N
  C16 0.3748(10) 0.042(5)  0.6957(8) 0.060 Uiso d . 1 . C
  C17 0.3897(8) 0.022(5)  0.8243(8) 0.060 Uiso d . 1 . C
  C18 0.2933(9) 0.006(5)  0.8919(8) 0.060 Uiso d . 1 . C
  C19 0.1831(8) 0.015(5)  0.8357(8) 0.060 Uiso d . 1 . C
  C20 0.1675(10) 0.031(5)  0.7098(8) 0.060 Uiso d . 1 . C
  C21 0.2614(8) 0.047(5)  0.6407(8) 0.060 Uiso d . 1 . C
  N22 0.3707(8) -0.105(3)  0.2581(7) 0.060 Uiso d . 1 . N
  C23 0.2564(8) -0.109(4)  0.2098(9) 0.060 Uiso d . 1 . C
  C24 0.1849(10) 0.056(5)  0.2099(10) 0.060 Uiso d . 1 . C
  C25 0.0712(10) 0.042(5)  0.1622(9) 0.060 Uiso d . 1 . C
  C26 0.0271(11) -0.134(4)  0.1144(10) 0.060 Uiso d . 1 . C
  C27 0.0974(11) -0.297(3)  0.1132(10) 0.060 Uiso d . 1 . C
  C28 0.2100(11) -0.285(4)  0.1603(11) 0.060 Uiso d . 1 . C
  O29 0.4013(7) 0.236(3)  0.2419(6) 0.060 Uiso d . 1 . O
  H30 0.6861 -0.0338 0.5936 0.051 Uiso d . 1 . H
  H31 0.8179 0.0461 0.2661 0.051 Uiso d . 1 . H
  H32 0.4628 0.0182 0.8618 0.051 Uiso d . 1 . H
  H33 0.3042 -0.0042 0.9773 0.051 Uiso d . 1 . H
  H34 0.1189 0.0052 0.8820 0.051 Uiso d . 1 . H
  H35 0.0924 0.0369 0.6718 0.051 Uiso d . 1 . H
  H36 0.2518 0.0593 0.5558 0.051 Uiso d . 1 . H
  H37 0.4058 -0.2158 0.2764 0.051 Uiso d . 1 . H
  H38 0.2133 0.1742 0.2427 0.051 Uiso d . 1 . H
  H39 0.0234 0.1532 0.1632 0.051 Uiso d . 1 . H
  H40 -0.0493 -0.1404 0.0804 0.051 Uiso d . 1 . H
  H41 0.0681 -0.4179 0.0809 0.051 Uiso d . 1 . H
  H42 0.2580 -0.3968 0.1616 0.051 Uiso d . 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C2 . 1.39(2) ?
  C1 C6 . 1.420(10)
  ?
  C1 C7 . 1.480(10)
  ?
  C2 C3 . 1.41(2) ?
  C2 N8 . 1.510(10)
  ?
  C3 C4 . 1.410(10)
  ?
  C3 H31 . 0.93 ?
  C4 C5 . 1.41(2) ?
  C4 N11 . 1.480(10)
  ?
  C5 C6 . 1.39(2) ?
  C5 H30 . 0.93 ?
  C6 N14 . 1.41(2) ?
  C7 O29 . 1.24(3) ?
  C7 N22 . 1.38(3) ?
  N8 O9 . 1.200(10)
  ?
  N8 O10 . 1.200(10)
  ?
  N11 O12 . 1.210(10)
  ?
  N11 O13 . 1.220(10)
  ?
  N14 N15 . 1.24(2) ?
  N15 C16 . 1.410(10)
  ?
  C16 C21 . 1.420(10)
  ?
  C16 C17 . 1.420(10)
  ?
  C17 C18 . 1.410(10)
  ?
  C17 H32 . 0.92 ?
  C18 C19 . 1.390(10)
  ?
  C18 H33 . 0.94 ?
  C19 C20 . 1.390(10)
  ?
  C19 H34 . 0.94 ?
  C20 C21 . 1.39(2) ?
  C20 H35 . 0.95 ?
  C21 H36 . 0.94 ?
  N22 C23 . 1.400(10)
  ?
  N22 H37 . 0.88 ?
  C23 C24 . 1.41(3) ?
  C23 C28 . 1.41(3) ?
  C24 C25 . 1.40(2) ?
  C24 H38 . 0.93 ?
  C25 C26 . 1.40(4) ?
  C25 H39 . 0.95 ?
  C26 C27 . 1.39(3) ?
  C26 H40 . 0.95 ?
  C27 C28 . 1.38(2) ?
  C27 H41 . 0.95 ?
  C28 H42 . 0.95 ?
_cod_database_code 2300043