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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/07/2000713.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_2000713
loop_
_publ_author_name
'Gilardi, R.'
'George, C.'
'Flippen-Anderson, J. L.'
_publ_section_title
;
 Structures of (I)
 6-nitro-2,4-dipropionyl-8-oxa-2,4,6-triazabicyclo[3.3.0]octane and
 (II) 2,4-diacetyl-6-nitro-8-oxa-2,4,6-triazabicyclo[3.3.0]octane
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1528
_journal_page_last               1530
_journal_paper_doi               10.1107/S0108270191014944
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C8 H12 N4 O5'
_chemical_formula_weight         244.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.35(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8010(10)
_cell_length_b                   19.885(3)
_cell_length_c                   7.0770(10)
_cell_volume                     1097.5(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.02
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             512
_cod_data_source_file            hh0576.cif
_cod_data_source_block           hh0576b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2000713
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .3029(2) .36740(10) .4998(2) .0380(10)
N(2) .2131(2) .34320(10) .3325(2) .0380(10)
C(3) .0294(2) .33710(10) .3537(2) .0460(10)
N(4) .0052(2) .35630(10) .5489(2) .0420(10)
C(5) .1589(2) .38090(10) .6411(2) .0380(10)
N(6) .1577(2) .45570(10) .6568(2) .0440(10)
C(7) .2563(2) .47940(10) .4969(3) .0500(10)
O(8) .38530(10) .43030(10) .4743(2) .0490(10)
C(9) .2871(2) .31500(10) .1795(2) .0450(10)
C(10) .4776(3) .31870(10) .1687(3) .0680(10)
O(11) .1972(2) .28920(10) .0556(2) .0600(10)
C(12) -.1466(2) .34210(10) .6311(3) .0500(10)
C(13) -.1652(3) .35910(10) .8346(3) .0710(10)
O(14) -.2626(2) .31730(10) .5367(2) .0740(10)
N(6') .2163(2) .48100(10) .8335(2) .0620(10)
O(6A) .2789(3) .53670(10) .8340(3) .0990(10)
O(6B) .1848(3) .44810(10) .9733(2) .0900(10)
H(1) .3890 .3353 .5374 ?
H(3A) -.0080 .2917 .3314 ?
H(3B) -.0314 .3669 .2690 ?
H(5) .1711 .3604 .7634 ?
H(7A) .3063 .5226 .5239 ?
H(7B) .1847 .4825 .3850 ?
H(10A) .5294 .3019 .2836 ?
H(10B) .5118 .3647 .1508 ?
H(10C) .5150 .2922 .0639 ?
H(10D) .5220 .3487 .2644 ?
H(10E) .5081 .3353 .0463 ?
H(10F) .5261 .2748 .1875 ?
H(13A) -.0593 .3502 .9021 ?
H(13B) -.2549 .3323 .8869 ?
H(13C) -.1936 .4059 .8468 ?
H(13D) -.0904 .3959 .8679 ?
H(13E) -.2818 .3718 .8570 ?
H(13F) -.1347 .3206 .9108 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) N(2) 1.444(2)
C(1) O(8) 1.420(2)
N(2) C(9) 1.359(2)
N(4) C(5) 1.437(2)
C(5) N(6) 1.492(2)
N(6) N(6') 1.414(2)
C(9) C(10) 1.492(3)
C(12) C(13) 1.489(3)
N(6') O(6A) 1.211(2)
C(1) C(5) 1.544(2)
N(2) C(3) 1.450(2)
C(3) N(4) 1.449(2)
N(4) C(12) 1.361(2)
N(6) C(7) 1.461(2)
C(7) O(8) 1.414(2)
C(9) O(11) 1.223(2)
C(12) O(14) 1.216(2)
N(6') O(6B) 1.215(2)
