#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300045.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_2300045
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2002
_journal_volume  35
_journal_page_first  669
_journal_page_last  673
_chemical_formula_sum  'C20 H15 N5 O5'
_chemical_formula_weight  405.37
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x, y-1/2, -z-1/2'
_cell_length_a  8.676(4)
_cell_length_b  18.560(7)
_cell_length_c  12.098(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.38(2)
_cell_angle_gamma  90.00
_cell_volume  1948.1(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.382
_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 0.078(2)  0.4394(6) 0.3423(8) 0.0730(10)
  Uiso d . 1 . C
  C2 0.038(2)  0.3678(7) 0.3334(9) 0.073 Uiso d . 1 . C
  C3 0.091(2)  0.3160(6) 0.4124(9) 0.073 Uiso d . 1 . C
  C4 0.1790(18) 0.3409(6) 0.5018(9) 0.073 Uiso d . 1 . C
  C5 0.2190(19) 0.4133(6) 0.5128(9) 0.073 Uiso d . 1 . C
  C6 0.167(2)  0.4635(7) 0.4352(9) 0.073 Uiso d . 1 . C
  C7 0.022(2)  0.4981(6) 0.2654(8) 0.073 Uiso d . 1 . C
  N8 0.2353(19) 0.2899(7) 0.5882(10) 0.073 Uiso d . 1 . N
  O9 0.2047(14) 0.2294(4) 0.5706(6) 0.073 Uiso d . 1 . O
  O10 0.2975(17) 0.3172(6) 0.6674(8) 0.073 Uiso d . 1 . O
  N11 -0.0542(18) 0.3403(6) 0.2374(8) 0.073 Uiso d . 1 . N
  O12 -0.0791(17) 0.2774(5) 0.2353(7) 0.073 Uiso d . 1 . O
  O13 -0.0820(14) 0.3863(4) 0.1676(6) 0.073 Uiso d . 1 . O
  N14 0.2048(14) 0.5381(5) 0.4432(6) 0.073 Uiso d . 1 . N
  N15 0.2882(14) 0.5530(5) 0.5234(6) 0.073 Uiso d . 1 . N
  C16 0.3310(18) 0.6248(6) 0.5423(9) 0.073 Uiso d . 1 . C
  C17 0.434(2)  0.6415(6) 0.6296(9) 0.073 Uiso d . 1 . C
  C18 0.477(2)  0.7123(6) 0.6476(9) 0.073 Uiso d . 1 . C
  C19 0.419(2)  0.7671(5) 0.5785(9) 0.073 Uiso d . 1 . C
  C20 0.320(2)  0.7505(6) 0.4913(9) 0.073 Uiso d . 1 . C
  C21 0.2761(18) 0.6807(6) 0.4729(9) 0.073 Uiso d . 1 . C
  N22 0.1203(16) 0.5315(5) 0.1918(7) 0.073 Uiso d . 1 . N
  O23 -0.1139(13) 0.5184(4) 0.2799(5) 0.073 Uiso d . 1 . O
  C24 0.2722(19) 0.5111(6) 0.1767(8) 0.073 Uiso d . 1 . C
  C25 0.393(2)  0.5578(6) 0.2091(8) 0.073 Uiso d . 1 . C
  C26 0.5455(19) 0.5371(6) 0.1916(8) 0.073 Uiso d . 1 . C
  C27 0.5776(19) 0.4707(6) 0.1437(8) 0.073 Uiso d . 1 . C
  C28 0.460(2)  0.4237(6) 0.1126(8) 0.073 Uiso d . 1 . C
  C29 0.3063(19) 0.4434(6) 0.1285(8) 0.073 Uiso d . 1 . C
  C30 0.070(3)  0.5933(10) 0.1248(13) 0.073 Uiso d . 1 . C
  H31 0.2791 0.4283 0.5732 0.051 Uiso d . 1 . H
  H32 0.0648 0.2681 0.4044 0.051 Uiso d . 1 . H
  H33 0.4728 0.6050 0.6746 0.051 Uiso d . 1 . H
  H34 0.5441 0.7238 0.7051 0.051 Uiso d . 1 . H
  H35 0.4469 0.8148 0.5912 0.051 Uiso d . 1 . H
  H36 0.2827 0.7870 0.4461 0.051 Uiso d . 1 . H
  H37 0.2102 0.6696 0.4144 0.051 Uiso d . 1 . H
  H38 0.3707 0.6031 0.2383 0.051 Uiso d . 1 . H
  H39 0.6254 0.5675 0.2126 0.051 Uiso d . 1 . H
  H40 0.6798 0.4572 0.1326 0.051 Uiso d . 1 . H
  H41 0.4831 0.3794 0.0806 0.051 Uiso d . 1 . H
  H42 0.2268 0.4128 0.1070 0.051 Uiso d . 1 . H
  H43 -0.0360 0.6034 0.1405 0.051 Uiso d . 1 . H
  H44 0.0851 0.5837 0.0491 0.051 Uiso d . 1 . H
  H45 0.1322 0.6346 0.1474 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 . 1.38(2) ?
  C1 C6 . 1.43(2) ?
  C1 C7 . 1.51(2) ?
  C2 C3 . 1.43(2) ?
  C2 N11 . 1.50(2) ?
  C3 C4 . 1.40(2) ?
  C3 H32 . 0.92 ?
  C4 C5 . 1.39(2) ?
  C4 N8 . 1.49(2) ?
  C5 C6 . 1.40(2) ?
  C5 H31 . 0.94 ?
  C6 N14 . 1.43(2) ?
  C7 O23 . 1.25(2) ?
  C7 N22 . 1.38(2) ?
  N8 O9 . 1.17(2) ?
  N8 O10 . 1.21(2) ?
  N11 O12 . 1.190(10)
  ?
  N11 O13 . 1.220(10)
  ?
  N14 N15 . 1.240(10)
  ?
  N15 C16 . 1.400(10)
  ?
  C16 C17 . 1.41(2) ?
  C16 C21 . 1.42(2) ?
  C17 C18 . 1.38(2) ?
  C17 H33 . 0.93 ?
  C18 C19 . 1.41(2) ?
  C18 H34 . 0.93 ?
  C19 C20 . 1.39(2) ?
  C19 H35 . 0.93 ?
  C20 C21 . 1.37(2) ?
  C20 H36 . 0.93 ?
  C21 H37 . 0.93 ?
  N22 C24 . 1.38(2) ?
  N22 C30 . 1.47(2) ?
  C24 C25 . 1.41(2) ?
  C24 C29 . 1.42(2) ?
  C25 C26 . 1.40(2) ?
  C25 H38 . 0.93 ?
  C26 C27 . 1.39(2) ?
  C26 H39 . 0.93 ?
  C27 C28 . 1.39(2) ?
  C27 H40 . 0.93 ?
  C28 C29 . 1.39(3) ?
  C28 H41 . 0.93 ?
  C29 H42 . 0.93 ?
  C30 H43 . 0.95 ?
  C30 H44 . 0.94 ?
  C30 H45 . 0.98 ?