#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000633.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000633
loop_
_publ_author_name
'George, C.'
'Gilardi, R.'
'Flippen-Anderson, J. L.'
_publ_section_title
;
 Structure of an acetone solvate of
 7,9-diacetyl-2,5-dinitro-2,5,7,9-tetraazabicyclo[4.3.0]nonane
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1699
_journal_page_last               1701
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C9 H14 N6 O6,0.5(C3 H6 O1)'
_chemical_formula_sum            'C12 H20 N6 O7'
_chemical_formula_weight         331.29
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.512(5)
_cell_length_b                   9.1420(10)
_cell_length_c                   10.872(2)
_cell_volume                     2930.5(8)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.04
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             1392
_[local]_cod_data_source_file    hh0607.cif
_[local]_cod_data_source_block   hh0607a
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .37150(10) .7168(3) .1579(2) .0310(10)
N(2) .33310(10) .6193(2) .1364(2) .0360(10)
C(3) .29810(10) .6045(3) .2257(3) .0410(10)
C(4) .29090(10) .7543(3) .2830(3) .0420(10)
N(5) .30480(10) .8723(2) .2020(2) .0370(10)
C(6) .35350(10) .8727(3) .1815(2) .0330(10)
N(7) .37860(10) .9194(2) .2908(2) .0360(10)
C(8) .40210(10) .8013(3) .3564(2) .0380(10)
N(9) .39960(10) .6831(2) .2671(2) .0330(10)
N(10) .33630(10) .5089(3) .0519(2) .0440(10)
O(11) .31150(10) .4031(2) .0635(2) .0600(10)
O(12) .36220(10) .5268(2) -.0317(2) .0550(10)
N(13) .27650(10) .8954(3) .0975(2) .0440(10)
O(14) .29190(10) .9691(3) .0143(2) .0660(10)
O(15) .23800(10) .8476(2) .0993(2) .0560(10)
C(16) .38150(10) 1.0586(3) .3353(2) .0390(10)
C(17) .35740(10) 1.1769(3) .2641(3) .0540(10)
O(18) .40370(10) 1.0812(2) .4317(2) .0530(10)
O(19) .42390(10) .4729(2) .1881(2) .0510(10)
C(20) .45960(10) .5490(3) .3795(3) .0530(10)
C(21) .42670(10) .5630(3) .2708(2) .0380(10)
O(24) .5000 -.0975(4) .2500 .098(2)
C(23) .5000 .0341(6) .2500 .060(2)
C(22) .48020(10) .1199(4) .1443(3) .083(2)
H(1) .3894(9) .713(3) .089(2) .034
H(3A) .2703(10) .570(3) .183(2) .045
H(3B) .3071(10) .532(3) .285(2) .045
H(4A) .3086(9) .766(3) .359(2) .046
H(4B) .2591(10) .769(3) .300(2) .046
H(6) .3592(9) .931(3) .112(2) .037
H(8A) .3879(9) .772(3) .435(2) .042
H(8B) .4345(10) .827(3) .375(2) .042
H(17A) .3756 1.2639 .2670 .065
H(17B) .3525 1.1470 .1800 .065
H(17C) .3288 1.1969 .2998 .065
H(20A) .4739 .4546 .3783 .064
H(20B) .4823 .6239 .3756 .064
H(20C) .4437 .5596 .4542 .064
H(22A) .4628 .1996 .1747 .099
H(22B) .4611 .0581 .0932 .099
H(22C) .5043 .1578 .0967 .099
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) N(2) 1.454(3)
C(1) N(9) 1.452(3)
N(2) N(10) 1.371(3)
C(4) N(5) 1.463(4)
N(5) N(13) 1.396(3)
N(7) C(8) 1.454(3)
C(8) N(9) 1.452(3)
N(10) O(11) 1.224(3)
N(13) O(14) 1.230(3)
C(16) C(17) 1.493(4)
O(19) C(21) 1.220(3)
O(24) C(23) 1.203(6)
C(1) C(6) 1.545(4)
N(2) C(3) 1.454(4)
C(3) C(4) 1.522(4)
N(5) C(6) 1.466(4)
C(6) N(7) 1.438(3)
N(7) C(16) 1.362(3)
N(9) C(21) 1.359(3)
N(10) O(12) 1.223(3)
N(13) O(15) 1.218(3)
C(16) O(18) 1.228(3)
C(20) C(21) 1.502(4)
C(23) C(22) 1.490(5)
_cod_database_code 2000633