#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300044.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_2300044
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2002
_journal_volume  35
_journal_page_first  669
_journal_page_last  673
_chemical_formula_sum  'C21 H17 N5 O7'
_chemical_formula_weight  451.40
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  22.788(8)
_cell_length_b  13.018(6)
_cell_length_c  6.920(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2052.8(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.461
_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 0.3077(4) 0.1227(8) 0.065(3)  0.0350(10)
  Uiso d . 1 . C
  C2 0.3655(4) 0.1415(9) 0.067(3)  0.035 Uiso d . 1 . C
  C3 0.4090(4) 0.0624(7) 0.057(3)  0.035 Uiso d . 1 . C
  C4 0.3872(4) -0.0383(7) 0.041(3)  0.035 Uiso d . 1 . C
  C5 0.3268(4) -0.0607(8) 0.037(3)  0.035 Uiso d . 1 . C
  C6 0.2868(4) 0.0149(8) 0.047(3)  0.035 Uiso d . 1 . C
  C7 0.2573(5) 0.1913(9) 0.070(3)  0.035 Uiso d . 1 . C
  N8 0.3892(4) 0.2508(8) 0.083(3)  0.035 Uiso d . 1 . N
  O9 0.3527(3) 0.3163(6) 0.105(2)  0.035 Uiso d . 1 . O
  O10 0.4401(3) 0.2632(5) 0.059(2)  0.035 Uiso d . 1 . O
  N11 0.4282(3) -0.1255(7) 0.030(3)  0.035 Uiso d . 1 . N
  O12 0.4783(2) -0.1019(6) 0.042(2)  0.035 Uiso d . 1 . O
  O13 0.4114(3) -0.2128(5) 0.002(2)  0.035 Uiso d . 1 . O
  N14 0.2250(4) 0.0116(8) 0.045(3)  0.035 Uiso d . 1 . N
  N15 0.2009(3) -0.0681(7) 0.102(3)  0.035 Uiso d . 1 . N
  C16 0.1394(3) -0.0749(8) 0.074(3)  0.035 Uiso d . 1 . C
  C17 0.1130(4) -0.1735(8) 0.094(3)  0.035 Uiso d . 1 . C
  C18 0.0528(4) -0.1805(7) 0.066(3)  0.035 Uiso d . 1 . C
  C19 0.0194(3) -0.0946(9) 0.022(3)  0.035 Uiso d . 1 . C
  C20 0.0452(4) 0.0021(7) 0.005(3)  0.035 Uiso d . 1 . C
  C21 0.1050(4) 0.0117(7) 0.032(3)  0.035 Uiso d . 1 . C
  N22 0.2415(4) 0.2398(6) -0.098(2)  0.035 Uiso d . 1 . N
  C23 0.1927(4) 0.3052(8) -0.117(3)  0.035 Uiso d . 1 . C
  C24 0.1449(4) 0.2997(8) 0.012(3)  0.035 Uiso d . 1 . C
  C25 0.0962(4) 0.3634(9) -0.004(3)  0.035 Uiso d . 1 . C
  C26 0.0935(4) 0.4342(9) -0.153(3)  0.035 Uiso d . 1 . C
  C27 0.1390(4) 0.4398(9) -0.287(3)  0.035 Uiso d . 1 . C
  C28 0.1885(4) 0.3766(9) -0.271(3)  0.035 Uiso d . 1 . C
  O29 0.2347(3) 0.3838(6) -0.405(2)  0.035 Uiso d . 1 . O
  O30 0.1482(3) -0.2562(5) 0.136(2)  0.035 Uiso d . 1 . O
  C31 0.2186(4) 0.4368(9) -0.574(3)  0.035 Uiso d . 1 . C
  O32 0.2361(3) 0.2095(6) 0.2347(17) 0.035 Uiso d . 1 . O
  C33 0.1198(5) -0.3520(10)
  0.118(3)  0.035 Uiso d . 1 . C
  H34 0.3148 -0.1302 0.0271 0.051 Uiso d . 1 . H
  H35 0.4488 0.0765 0.0599 0.051 Uiso d . 1 . H
  H36 0.0344 -0.2443 0.0768 0.051 Uiso d . 1 . H
  H37 -0.0209 -0.1017 0.0053 0.051 Uiso d . 1 . H
  H38 0.0224 0.0595 -0.0230 0.051 Uiso d . 1 . H
  H39 0.1228 0.0757 0.0199 0.051 Uiso d . 1 . H
  H40 0.2689 0.2432 -0.1850 0.051 Uiso d . 1 . H
  H41 0.1475 0.2535 0.1142 0.051 Uiso d . 1 . H
  H42 0.0657 0.3579 0.0846 0.051 Uiso d . 1 . H
  H43 0.0605 0.4756 -0.1664 0.051 Uiso d . 1 . H
  H44 0.1367 0.4867 -0.3868 0.051 Uiso d . 1 . H
  H45 0.2498 0.4342 -0.6663 0.051 Uiso d . 1 . H
  H46 0.2100 0.5072 -0.5416 0.051 Uiso d . 1 . H
  H47 0.1838 0.4059 -0.6281 0.051 Uiso d . 1 . H
  H48 0.1467 -0.4059 0.1515 0.051 Uiso d . 1 . H
  H49 0.1072 -0.3610 -0.0136 0.051 Uiso d . 1 . H
  H50 0.0864 -0.3541 0.2018 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 . 1.340(10)
  ?
  C1 C7 . 1.46(2) ?
  C1 C6 . 1.49(2) ?
  C2 C3 . 1.430(10)
  ?
  C2 N8 . 1.530(10)
  ?
  C3 C4 . 1.410(10)
  ?
  C3 H35 . 0.93 ?
  C4 C5 . 1.410(10)
  ?
  C4 N11 . 1.470(10)
  ?
  C5 C6 . 1.340(10)
  ?
  C5 H34 . 0.95 ?
  C6 N14 . 1.410(10)
  ?
  C7 O32 . 1.26(2) ?
  C7 N22 . 1.37(2) ?
  N8 O10 . 1.180(10)
  ?
  N8 O9 . 1.200(10)
  ?
  N11 O12 . 1.185(9) ?
  N11 O13 . 1.220(10)
  ?
  N14 N15 . 1.24(2) ?
  N15 C16 . 1.420(10)
  ?
  C16 C21 . 1.400(10)
  ?
  C16 C17 . 1.420(10)
  ?
  C17 O30 . 1.370(10)
  ?
  C17 C18 . 1.390(10)
  ?
  C18 C19 . 1.390(10)
  ?
  C18 H36 . 0.93 ?
  C19 C20 . 1.390(10)
  ?
  C19 H37 . 0.93 ?
  C20 C21 . 1.380(10)
  ?
  C20 H38 . 0.93 ?
  C21 H39 . 0.93 ?
  N22 C23 . 1.410(10)
  ?
  N22 H40 . 0.87 ?
  C23 C24 . 1.41(2) ?
  C23 C28 . 1.42(2) ?
  C24 C25 . 1.390(10)
  ?
  C24 H41 . 0.93 ?
  C25 C26 . 1.38(2) ?
  C25 H42 . 0.93 ?
  C26 C27 . 1.39(2) ?
  C26 H43 . 0.93 ?
  C27 C28 . 1.400(10)
  ?
  C27 H44 . 0.93 ?
  C28 O29 . 1.41(2) ?
  O29 C31 . 1.41(2) ?
  O30 C33 . 1.410(10)
  ?
  C31 H45 . 0.96 ?
  C31 H46 . 0.96 ?
  C31 H47 . 0.96 ?
  C33 H48 . 0.96 ?
  C33 H49 . 0.96 ?
  C33 H50 . 0.96 ?