data_2200527
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o891
_journal_page_last  o892
_publ_section_title
;
6,8-diaza-6,8-dinitro-2,4-dioxabicyclo[3.3.0]octan-3-one
;
loop_
_publ_author_name
  'Gilardi, Richard D.'
  'Butcher, Ray J.'
_chemical_formula_sum  'C4 H4 N4 O7'
_chemical_formula_weight  220.11
_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, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  6.7249(5)
_cell_length_b  9.979(2)
_cell_length_c  11.1574(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  748.74(19)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.953
_diffrn_ambient_temperature  293(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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O2  .2215(2)  .12580(14)  .51995(12)  .0343(3) Uani d . 1 . . O
  O3  -.0907(2)  .06886(16)  .47342(15)  .0437(4) Uani d . 1 . . O
  O4  .16679(18)  -.01969(13)  .37260(11)  .0299(3) Uani d . 1 . . O
  O61  .5899(3)  .18155(14)  .68059(14)  .0442(4) Uani d . 1 . . O
  O62  .7293(2)  -.01084(19)  .71922(13)  .0443(4) Uani d . 1 . . O
  O81  .4497(3)  -.22123(14)  .24039(12)  .0399(3) Uani d . 1 . . O
  O82  .6257(3)  -.32115(13)  .37769(14)  .0394(3) Uani d . 1 . . O
  N6  .5056(2)  .00221(14)  .57590(12)  .0270(3) Uani d . 1 . . N
  N61  .6181(2)  .06247(16)  .66343(13)  .0317(3) Uani d . 1 . . N
  N8  .4611(2)  -.13675(13)  .42254(12)  .0268(3) Uani d . 1 . . N
  N81  .5176(2)  -.23172(13)  .34053(13)  .0280(3) Uani d . 1 . . N
  C1A  .4159(3)  .08496(15)  .48455(14)  .0245(3) Uani d . 1 . . C
  H1A  .485(3)  .163(2)  .4662(18)  .019(5) Uiso d . 1 . . H
  C1B  .3792(2)  -.01207(15)  .38072(13)  .0227(3) Uani d . 1 . . C
  H1B  .422(4)  .011(2)  .3045(16)  .023(5) Uiso d . 1 . . H
  C3  .0826(3)  .05866(17)  .45753(14)  .0282(3) Uani d . 1 . . C
  C7  .5678(3)  -.13027(17)  .53632(15)  .0281(3) Uani d . 1 . . C
  H72  .522(4)  -.198(3)  .585(2)  .041(7) Uiso d . 1 . . H
  H71  .708(4)  -.134(2)  .520(2)  .034(6) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O2  .0323(6)  .0374(6)  .0331(6)  .0111(5)  -.0041(5)  -.0100(5)
  O3  .0268(6)  .0571(9)  .0472(8)  .0081(6)  .0066(6)  .0045(7)
  O4  .0233(5)  .0340(6)  .0323(6)  .0025(5)  -.0036(5)  -.0071(5)
  O61  .0534(9)  .0407(7)  .0386(7)  -.0087(7)  -.0045(7)  -.0108(6)
  O62  .0370(7)  .0620(9)  .0339(6)  -.0021(7)  -.0129(6)  .0056(6)
  O81  .0546(9)  .0371(6)  .0281(6)  .0054(7)  -.0035(6)  -.0057(5)
  O82  .0452(8)  .0290(6)  .0440(7)  .0112(6)  .0008(7)  .0016(5)
  N6  .0268(6)  .0286(6)  .0257(6)  .0013(5)  -.0057(5)  -.0005(5)
  N61  .0278(7)  .0420(8)  .0252(6)  -.0069(6)  -.0027(6)  -.0018(6)
  N8  .0318(7)  .0255(5)  .0231(5)  .0060(5)  -.0022(5)  -.0007(5)
  N81  .0307(7)  .0239(6)  .0295(6)  -.0010(5)  .0040(6)  -.0005(5)
  C1A  .0255(7)  .0225(6)  .0255(6)  -.0007(5)  -.0015(6)  -.0003(5)
  C1B  .0216(6)  .0251(6)  .0213(5)  .0015(5)  .0012(5)  .0016(5)
  C3  .0258(7)  .0311(7)  .0277(7)  .0038(6)  .0024(6)  .0026(6)
  C7  .0300(7)  .0275(6)  .0268(7)  .0029(6)  -.0047(6)  .0017(6)
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
  O2 C3 . 1.344(2) ?
  O2 C1A . 1.425(2) ?
  O3 C3 . 1.183(2) ?
  O4 C3 . 1.3526(19) ?
  O4 C1B . 1.4333(19) ?
  O61 N61 . 1.219(2) ?
  O62 N61 . 1.217(2) ?
  O81 N81 . 1.211(2) ?
  O82 N81 . 1.2237(19) ?
  N6 N61 . 1.3741(19) ?
  N6 C1A . 1.444(2) ?
  N6 C7 . 1.455(2) ?
  N8 N81 . 1.3709(19) ?
  N8 C1B . 1.4385(19) ?
  N8 C7 . 1.460(2) ?
  C1A C1B . 1.530(2) ?
  C1A H1A .  .93(2) ?
  C1B H1B .  .926(19) ?
  C7 H72 .  .91(3) ?
  C7 H71 .  .96(2) ?