data_2200746
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1107
_journal_page_last  o1108
_publ_section_title
;
1,3,5,7-tetranitro-3,7-diazabicyclo[3.3.1]nonane
;
loop_
_publ_author_name
  'Gilardi, Richard D.'
  'Axenrod, Theodore'
  'Sun, Jianguang'
  'Flippen-Anderson, Judith L.'
_chemical_formula_sum  'C7 H10 N6 O8'
_chemical_formula_weight  306.21
_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  13.5750(8)
_cell_length_b  7.9570(4)
_cell_length_c  11.0684(6)
_cell_angle_alpha  90.00
_cell_angle_beta  93.4360(10)
_cell_angle_gamma  90.00
_cell_volume  1193.42(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.704
_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
  C1  .33494(12)  -.0635(2)  .83763(16)  .0257(4) Uani d . 1 A . C
  N1  .43303(12)  -.1355(2)  .80170(18)  .0421(5) Uani d . 1 . . N
  O1A  .4365(5)  -.198(3)  .7016(11)  .057(3) Uani d PU  .54(3) A 1 O
  O1B  .5017(6)  -.123(2)  .8737(9)  .044(2) Uani d PU  .54(3) A 1 O
  O1A1  .4300(11)  -.267(3)  .743(2)  .057(4) Uani d PU  .24(2) A 2 O
  O1B1  .5100(14)  -.072(3)  .844(2)  .054(4) Uani d PU  .24(2) A 2 O
  O1A2  .4478(17)  -.125(4)  .6898(19)  .066(5) Uani d PU  .22(2) A 3 O
  O1B2  .4910(17)  -.189(4)  .8863(18)  .061(5) Uani d PU  .22(2) A 3 O
  C2  .35097(13)  .1261(2)  .8510(2)  .0317(4) Uani d . 1 . . C
  H2A  .4011  .1493  .9149  .038 Uiso calc R 1 A . H
  H2B  .3722  .1734  .7761  .038 Uiso calc R 1 . . H
  N3  .25659(11)  .19864(17)  .88066(15)  .0292(4) Uani d . 1 A . N
  N3A  .26203(14)  .3584(2)  .92798(19)  .0422(5) Uani d . 1 . . N
  O3A  .34280(14)  .4095(2)  .9653(2)  .0679(6) Uani d U 1 A . O
  O3B  .18524(14)  .4362(2)  .9338(2)  .0640(6) Uani d U 1 A . O
  C4  .16666(14)  .1608(2)  .80566(19)  .0308(4) Uani d . 1 . . C
  H4A  .1681  .2186  .7286  .037 Uiso calc R 1 A . H
  H4B  .1092  .1992  .8459  .037 Uiso calc R 1 . . H
  C5  .16023(12)  -.0292(2)  .78487(16)  .0245(4) Uani d . 1 A . C
  N5  .07644(12)  -.0604(2)  .68953(15)  .0350(4) Uani d . 1 . . N
  O5A  .01917(15)  .0519(3)  .6662(2)  .0820(8) Uani d U 1 A . O
  O5B  .07125(12)  -.1982(2)  .64403(16)  .0525(5) Uani d U 1 A . O
  C6  .13347(14)  -.1297(2)  .89680(17)  .0286(4) Uani d . 1 . . C
  H6A  .0725  -.0872  .9265  .034 Uiso calc R 1 A . H
  H6B  .1240  -.2471  .8756  .034 Uiso calc R 1 . . H
  N7  .21284(12)  -.11332(19)  .99003(14)  .0293(4) Uani d . 1 A . N
  N7A  .20085(13)  .0021(2) 1.08030(15)  .0342(4) Uani d . 1 . . N
  O7A  .27214(13)  .0302(2) 1.15008(15)  .0523(5) Uani d U 1 A . O
  O7B  .11930(12)  .0642(2) 1.08749(16)  .0487(4) Uani d U 1 A . O
  C8  .31272(14)  -.1515(2)  .95676(18)  .0311(4) Uani d . 1 . . C
  H8A  .3199  -.2721  .9475  .037 Uiso calc R 1 A . H
  H8B  .3597  -.1147 1.0207  .037 Uiso calc R 1 . . H
  C9  .25533(13)  -.0999(2)  .73855(17)  .0283(4) Uani d . 1 . . C
  H9A  .2493  -.2198  .7244  .034 Uiso calc R 1 A . H
  H9B  .2707  -.0454  .6635  .034 Uiso calc R 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
  C1  .0207(8)  .0248(8)  .0317(9)  .0025(6)  .0013(7)  -.0052(7)
  N1  .0259(8)  .0501(11)  .0499(11)  .0082(8)  .0007(8)  -.0149(9)
  O1A  .037(3)  .079(7)  .055(5)  .015(4)  .007(3)  -.031(5)
  O1B  .024(3)  .055(6)  .051(4)  .007(4)  -.005(2)  .001(4)
  O1A1  .045(4)  .050(7)  .075(8)  .009(4)  .010(5)  -.028(6)
  O1B1  .030(4)  .053(8)  .078(9)  .000(5)  .001(6)  -.013(6)
  O1A2  .058(7)  .080(10)  .064(6)  .020(7)  .026(5)  .004(7)
  O1B2  .043(6)  .068(9)  .074(7)  .028(7)  .005(5)  .021(7)
  C2  .0244(9)  .0254(9)  .0454(11)  -.0036(7)  .0022(8)  -.0003(8)
  N3  .0297(8)  .0160(7)  .0418(9)  -.0013(6)  .0004(7)  -.0014(6)
  N3A  .0492(11)  .0204(8)  .0563(12)  -.0017(7)  -.0013(9)  -.0063(7)
  O3A  .0560(11)  .0368(9)  .1086(17)  -.0091(8)  -.0136(11)  -.0282(10)
  O3B  .0574(11)  .0333(8)  .1005(16)  .0143(8)  -.0010(10)  -.0207(9)
  C4  .0293(9)  .0224(8)  .0399(10)  .0021(7)  -.0042(8)  .0039(7)
  C5  .0228(8)  .0242(8)  .0261(8)  -.0003(6)  -.0010(6)  -.0027(6)
  N5  .0272(8)  .0439(10)  .0334(9)  .0003(7)  -.0030(7)  -.0062(7)
  O5A  .0585(12)  .0721(14)  .1088(18)  .0288(10)  -.0498(12)  -.0272(12)
  O5B  .0435(9)  .0549(10)  .0573(10)  -.0030(8)  -.0114(7)  -.0250(8)
  C6  .0292(9)  .0243(8)  .0327(9)  -.0078(7)  .0043(7)  -.0016(7)
  N7  .0354(8)  .0250(7)  .0276(8)  -.0018(6)  .0036(6)  .0010(6)
  N7A  .0437(10)  .0291(8)  .0300(8)  -.0013(7)  .0027(7)  -.0022(7)
  O7A  .0536(10)  .0583(10)  .0433(9)  .0052(8)  -.0110(7)  -.0166(8)
  O7B  .0435(9)  .0521(10)  .0511(10)  .0068(7)  .0062(7)  -.0174(7)
  C8  .0336(10)  .0238(8)  .0354(10)  .0072(7)  -.0021(8)  .0018(7)
  C9  .0260(9)  .0317(9)  .0273(9)  .0014(7)  .0018(7)  -.0066(7)
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 C9 . 1.521(2) ?
  C1 N1 . 1.524(2) ?
  C1 C2 . 1.530(2) ?
  C1 C8 . 1.539(3) ?
  N1 O1B . 1.194(7) ?
  N1 O1A . 1.217(7) ?
  N1 O1B1 . 1.226(19) ?
  N1 O1A1 . 1.236(12) ?
  N1 O1B2 . 1.262(18) ?
  N1 O1A2 . 1.27(2) ?
  C2 N3 . 1.460(2) ?
  N3 N3A . 1.375(2) ?
  N3 C4 . 1.466(2) ?
  N3A O3B . 1.217(2) ?
  N3A O3A . 1.218(3) ?
  C4 C5 . 1.531(2) ?
  C5 C9 . 1.525(2) ?
  C5 N5 . 1.525(2) ?
  C5 C6 . 1.536(2) ?
  N5 O5A . 1.203(2) ?
  N5 O5B . 1.207(2) ?
  C6 N7 . 1.452(2) ?
  N7 N7A . 1.374(2) ?
  N7 C8 . 1.458(2) ?
  N7A O7B . 1.219(2) ?
  N7A O7A . 1.222(2) ?