#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010421.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_2010421
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  324
_journal_page_last  326
_publ_section_title
;
6'-Diethylamino-2'-nitro-spiro[isobenzofuran-1(3H),9'-
[9H]xanthen]-3-one
;
loop_
_publ_author_name
  'Liu, X.-L.'
  'Wang, J.-L.'
  'Liu, J.-W.'
  'Miao, F.-M.'
_chemical_formula_moiety  'C24 H20 N2 O5'
_chemical_formula_sum  'C24 H20 N2 O5'
_chemical_formula_weight  416.44
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  8.342(3)
_cell_length_b  9.861(2)
_cell_length_c  12.735(2)
_cell_angle_alpha  80.41(2)
_cell_angle_beta  79.91(2)
_cell_angle_gamma  80.96(2)
_cell_volume  1008.1(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.372
_refine_ls_R_factor_obs  0.035
_refine_ls_wR_factor_obs  0.034
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  O1 .6912(3) .4355(2) .1180(2)
  O2 .9686(3) .7396(2) .1105(3)
  O3 1.0858(3) .9290(3) .1116(3)
  O4 .9293(5) .8466(4) -.2853(4)
  O5 .8371(6) .6974(4) -.3576(3)
  N1 .6553(5) .3107(4) .4952(3)
  N2 .8688(5) .7414(4) -.2812(4)
  C1 .9622(4) .8780(4) .1164(4)
  C2 .8009(4) .7010(4) .1196(4)
  C3 .6807(6) .3298(5) .6017(5)
  C4 .8439(7) .2726(7) .6266(5)
  C5 .5944(6) .1815(5) .4879(5)
  C6 .7247(7) .0684(5) .4574(6)
  C11 .7541(5) .5274(4) .4101(4)
  C12 .6955(5) .4011(4) .4035(4)
  C13 .6772(5) .3772(4) .3037(4)
  C14 .7136(4) .4712(4) .2146(4)
  C15 .7696(4) .5973(4) .2162(4)
  C16 .7844(5) .6190(4) .3190(4)
  C21 .7351(5) .5168(4) .0224(4)
  C22 .7178(5) .4660(4) -.0686(4)
  C23 .7610(6) .5395(4) -.1661(4)
  C24 .8232(5) .6625(4) -.1748(4)
  C25 .8397(5) .7120(4) -.0827(4)
  C26 .7940(4) .6424(4) .0193(4)
  C31 .7887(4) .9397(4) .1275(4)
  C32 .7218(5) 1.0746(4) .1372(4)
  C33 .5532(5) 1.1042(4) .1469(4)
  C34 0.4564(4) 1.0016(4) .1482(4)
  C35 0.5250(4) .8678(4) .1372(4)
  C36 0.6935(4) .8383(3) .1275(4)
  H11 0.7708 .5500 .4775
  H13 0.6434 .2931 .2857
  H22 0.6769 .3749 -.0569
  H23 .7460 .5084 -.2249
  H25 .8894 .8003 -.0864
  H32 .7916 1.1425 .1352
  H33 .5042 1.1950 .1547
  H34 .3473 1.0229 .1505
  H35 .4652 .7957 .1402
  H301 .5943 .2857 .6678
  H302 .6548 .4329 .6103
  H501 .4938 .2064 .4350
  H502 .5390 .1524 .5517
  H401 .8698 .2812 .7162
  H402 .8962 .1678 .6345
  H403 .9315 .3161 .5783
  H601 .6836 -.0175 .4532
  H602 .7903 .0837 .3874
  H603 .7968 .0264 .5190
  H16 .8285 .7103 .3195
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C14 . . 1.385(7) yes
  O1 C21 . . 1.367(8) yes
  O2 C1 . . 1.372(5) yes
  O2 C2 . . 1.487(5) yes
  O3 C1 . . 1.204(4) yes
  O4 N2 . . 1.213(8) yes
  O5 N2 . . 1.213(9) yes
  N1 C3 . . 1.456(7) yes
  N1 C5 . . 1.465(7) yes
  N1 C12 . . 1.372(8) yes
  N2 C24 . . 1.466(9) yes
  C1 C31 . . 1.471(5) yes
  C2 C15 . . 1.476(7) yes
  C2 C26 . . 1.499(8) yes
  C2 C36 . . 1.510(6) yes
  C3 C4 . . 1.456(7) yes
  C5 C6 . . 1.481(8) yes
  C11 C12 . . 1.427(8) yes
  C11 C16 . . 1.358(7) yes
  C12 C13 . . 1.369(9) yes
  C13 C14 . . 1.363(8) yes
  C14 C15 . . 1.400(8) yes
  C15 C16 . . 1.390(7) yes
  C21 C22 . . 1.370(10)
  yes
  C21 C26 . . 1.395(8) yes
  C22 C23 . . 1.350(9) yes
  C23 C24 . . 1.374(9) yes
  C24 C25 . . 1.379(9) yes
  C25 C26 . . 1.385(8) yes
  C31 C32 . . 1.376(5) yes
  C31 C36 . . 1.371(5) yes
  C32 C33 . . 1.379(6) yes
  C33 C34 . . 1.386(6) yes
  C34 C35 . . 1.372(5) yes
  C35 C36 . . 1.378(5) yes
  C3 H301 . . 1.087(7) no
  C3 H302 . . 1.027(6) no
  C4 H402 . . 1.052(7) no
  C4 H403 . . 0.976(7) no
  C5 H501 . . 1.138(6) no
  C5 H502 . . 0.888(6) no
  C6 H601 . . 0.975(6) no
  C6 H602 . . 0.963(7) no
  C6 H603 . . 1.062(7) no
  C11 H11 . . 0.960(7) no
  C13 H13 . . 0.989(6) no
  C16 H16 . . 1.027(6) no
  C22 H22 . . 0.989(7) no
  C23 H23 . . 0.890(8) no
  C25 H25 . . 1.013(6) no
  C32 H32 . . 0.949(4) no
  C33 H33 . . 0.938(4) no
  C34 H34 . . 0.898(4) no
  C35 H35 . . 0.922(4) no
_cod_database_code 2010421