#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200747.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_2200747 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o1128 _journal_page_last o1129 _publ_section_title ; 3,7-Di-tert-butyl-1,5-dinitro-3,7-diazabicyclo[3.3.1]nonane ; loop_ _publ_author_name 'Flippen-Anderson, Judith L.' 'Axenrod, Theodore' 'Sun, Jianguang' 'Gilardi, Richard D.' _chemical_formula_moiety 'C15 H28 N4 O4' _chemical_formula_sum 'C15 H28 N4 O4' _chemical_formula_iupac 'C15 H28 N4 O4' _chemical_formula_weight 328.41 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.9782(2) _cell_length_b 9.93820(10) _cell_length_c 30.5174(4) _cell_angle_alpha 90.00 _cell_angle_beta 100.8120(10) _cell_angle_gamma 90.00 _cell_volume 3568.35(8) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.223 _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 .83944(16) .5913(2) .14230(7) .0555(5) Uani d . 1 . . C N1 .95918(15) .5579(2) .16679(7) .0684(5) Uani d . 1 . . N O1A .97063(15) .4675(2) .19359(7) .0924(6) Uani d . 1 . . O O1B 1.03794(17) .6216(3) .15866(10) .1284(9) Uani d . 1 . . O C2 .79255(17) .4631(2) .11731(7) .0586(5) Uani d . 1 . . C H2A .8374 .4400 .0950 .070 Uiso calc R 1 . . H H2B .7957 .3885 .1380 .070 Uiso calc R 1 . . H N3 .67561(14) .48948(16) .09611(5) .0553(4) Uani d . 1 . . N C4 .67060(19) .5974(2) .06361(7) .0632(5) Uani d . 1 . . C H4A .5926 .6125 .0488 .076 Uiso calc R 1 . . H H4B .7148 .5736 .0412 .076 Uiso calc R 1 . . H C5 .71908(19) .7253(2) .08847(7) .0614(5) Uani d . 1 . . C N5 .7107(2) .8363(2) .05395(7) .0793(6) Uani d . 1 . . N O5A .6212(2) .8526(3) .02938(10) .1374(11) Uani d . 1 . . O O5B .7925(2) .9024(3) .05126(9) .1373(11) Uani d . 1 . . O C6 .64818(19) .7680(2) .12365(7) .0623(5) Uani d . 1 . . C H6A .6198 .8588 .1173 .075 Uiso calc R 1 . . H H6B .5835 .7084 .1221 .075 Uiso calc R 1 . . H N7 .71785(14) .76288(15) .16843(5) .0541(4) Uani d . 1 . . N C8 .76895(17) .63034(19) .17792(7) .0562(5) Uani d . 1 . . C H8A .7097 .5641 .1782 .067 Uiso calc R 1 . . H H8B .8177 .6310 .2071 .067 Uiso calc R 1 . . H C9 .84245(18) .7043(2) .10969(7) .0635(5) Uani d . 1 . . C H9A .8870 .6795 .0875 .076 Uiso calc R 1 . . H H9B .8744 .7851 .1249 .076 Uiso calc R 1 . . H C10 .60524(19) .3679(2) .08069(7) .0657(5) Uani d . 1 . . C C11 .4825(2) .4118(3) .06512(10) .0887(8) Uani d . 1 . . C H11A .4762 .4621 .0379 .133 Uiso calc R 1 . . H H11B .4593 .4671 .0876 .133 Uiso calc R 1 . . H H11C .4345 .3338 .0600 .133 Uiso calc R 1 . . H C12 .6482(3) .2945(3) .04321(11) .1034(10) Uani d . 1 . . C H12A .6502 .3558 .0191 .155 Uiso calc R 1 . . H H12B .5981 .2211 .0328 .155 Uiso calc R 1 . . H H12C .7233 .2605 .0541 .155 Uiso calc R 1 . . H C13 .6073(3) .2750(3) .12080(10) .0917(8) Uani d . 1 . . C H13A .6810 .2344 .1288 .138 Uiso calc R 1 . . H H13B .5509 .2060 .1132 .138 Uiso calc R 1 . . H H13C .5913 .3263 .1455 .138 Uiso calc R 1 . . H C14 .66080(17) .8145(2) .20441(7) .0589(5) Uani d . 1 . . C C15 .6188(3) .9569(3) .19258(10) .0879(8) Uani d . 1 . . C H15A .5559 .9540 .1680 .132 Uiso calc R 1 . . H H15B .6792 1.0092 .1845 .132 Uiso calc R 1 . . H H15C .5949 .9973 .2179 .132 Uiso calc R 1 . . H C16 .7496(2) .8238(3) .24764(8) .0798(7) Uani d . 1 . . C H16A .8147 .8727 .2421 .120 Uiso calc R 1 . . H H16B .7724 .7348 .2579 .120 Uiso calc R 1 . . H H16C .7174 .8697 .2700 .120 Uiso calc R 1 . . H C17 .5629(2) .7257(3) .21249(10) .0874(8) Uani d . 1 . . C H17A .5097 .7141 .1850 .131 Uiso calc R 1 . . H H17B .5255 .7675 .2342 .131 Uiso calc R 1 . . H H17C .5920 .6395 .2234 .131 Uiso calc R 1 . . H C21 .1409(2) .2309(2) .08824(7) .0659(6) Uani d . 1 A . C N21 .1218(2) .3469(3) .05507(8) .0897(7) Uani d . 1 . . N O21A .1967(4) .3735(5) .03516(16) .1091(13) Uani d P .66 A 1 O O21B .0296(4) .4085(5) .05044(17) .1285(16) Uani d P .66 A 1 O O21C .0843(11) .4464(13) .0648(4) .142(4) Uiso d P .34 A 2 O O21D .1547(10) .3387(12) .0200(4) .131(4) Uiso d P .34 A 2 O C32 .1493(3) -.1915(4) .03585(12) .1100(11) Uani d . 1 A . C H32A .0773 -.2096 .0441 .165 Uiso calc R 1 . . H H32B .1807 -.2737 .0269 .165 Uiso calc R 1 . . H H32C .1389 -.1288 .0115 .165 Uiso calc R 1 . . H C22 .1610(2) .1047(2) .06200(7) .0678(6) Uani d . 1 . . C H22A .0950 .0867 .0390 .081 Uiso calc R 1 A . H H22B .2261 .1179 .0478 .081 Uiso calc R 1 . . H N23 .18150(15) -.00794(17) .09286(6) .0595(4) Uani d . 1 A . N C24 .08313(17) -.0312(2) .11364(7) .0611(5) Uani d . 1 . . C H24A .0967 -.1078 .1336 .073 Uiso calc R 1 A . H H24B .0165 -.0498 .0910 .073 Uiso calc R 1 . . H C25 .06445(17) .0962(2) .13970(7) .0592(5) Uani d . 1 A . C N25 -.03516(17) .0648(2) .16273(8) .0744(5) Uani d . 1 . . N O25A -.02339(17) -.0237(2) .19057(7) .1005(6) Uani d . 1 A . O O25B -.1221(2) .1252(3) .15154(12) .1500(12) Uani d . 1 A . O C26 .16799(18) .1288(2) .17632(7) .0601(5) Uani d . 1 . . C H26A .1457 .1272 .2053 .072 Uiso calc R 1 A . H H26B .2263 .0612 .1763 .072 Uiso calc R 1 . . H N27 .21343(14) .26158(16) .16863(6) .0571(4) Uani d . 1 A . N C28 .24474(19) .2660(2) .12463(7) .0652(5) Uani d . 1 . . C H28A .3055 .2023 .1235 .078 Uiso calc R 1 A . H H28B .2721 .3552 .1192 .078 Uiso calc R 1 . . H C29 .03539(19) .2131(2) .10824(8) .0677(6) Uani d . 1 . . C H29A .0198 .2934 .1241 .081 Uiso calc R 1 A . H H29B -.0302 .1929 .0853 .081 Uiso calc R 1 . . H C30 .2297(2) -.1321(2) .07527(8) .0713(6) Uani d . 1 . . C C31 .2563(3) -.2341(3) .11302(12) .1118(12) Uani d . 1 A . C H31A .2931 -.1896 .1398 .168 Uiso calc R 1 . . H H31B .3057 -.3025 .1052 .168 Uiso calc R 1 . . H H31C .1870 -.2747 .1179 .168 Uiso calc R 1 . . H C33 .3422(2) -.0938(3) .06174(10) .0897(8) Uani d . 1 A . C H33A .3865 -.0401 .0848 .134 Uiso calc R 1 . . H H33B .3272 -.0433 .0345 .134 Uiso calc R 1 . . H H33C .3836 -.1740 .0575 .134 Uiso calc R 1 . . H C34 .30185(17) .3110(2) .20612(7) .0600(5) Uani d . 1 . . C C35 .2497(2) .3203(3) .24807(8) .0797(7) Uani d . 1 A . C H35A .1790 .3684 .2413 .120 Uiso calc R 1 . . H H35B .3010 .3669 .2710 .120 Uiso calc R 1 . . H H35C .2362 .2313 .2582 .120 Uiso calc R 1 . . H C36 .3360(3) .4535(3) .19522(10) .0874(8) Uani d . 1 A . C H36A .2689 .5061 .1851 .131 Uiso calc R 1 . . H H36B .3808 .4499 .1723 .131 Uiso calc R 1 . . H H36C .3796 .4941 .2215 .131 Uiso calc R 1 . . H C37 .4067(2) .2201(3) .21579(10) .0827(7) Uani d . 1 A . C H37A .4369 .2084 .1890 .124 Uiso calc R 1 . . H H37B .3857 .1340 .2260 .124 Uiso calc R 1 . . H H37C .4633 .2607 .2384 .124 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 .0470(10) .0598(11) .0605(11) .0037(8) .0121(8) .0005(8) N1 .0519(10) .0726(11) .0810(12) .0025(8) .0136(8) -.0044(10) O1A .0691(11) .1038(13) .1000(13) .0184(9) .0047(9) .0272(11) O1B .0559(11) .153(2) .172(2) -.0095(12) .0099(12) .0535(18) C2 .0564(11) .0581(11) .0637(12) .0047(8) .0176(9) -.0036(9) N3 .0540(9) .0579(9) .0551(9) -.0019(7) .0129(7) -.0011(7) C4 .0654(12) .0735(13) .0514(11) -.0030(10) .0127(9) .0044(9) C5 .0662(13) .0621(12) .0569(11) .0002(9) .0140(9) .0122(9) N5 .0867(14) .0792(13) .0708(12) -.0069(11) .0120(11) .0216(10) O5A .1161(18) .144(2) .138(2) -.0127(15) -.0135(15) .0841(18) O5B .130(2) .135(2) .135(2) -.0484(16) -.0065(15) .0721(17) C6 .0638(12) .0594(11) .0628(12) .0098(9) .0095(9) .0063(9) N7 .0563(9) .0493(9) .0574(9) .0055(6) .0126(7) .0007(7) C8 .0603(11) .0552(11) .0542(10) .0085(8) .0131(8) .0028(8) C9 .0598(12) .0668(12) .0669(12) -.0070(9) .0200(10) .0022(10) C10 .0658(13) .0663(13) .0656(13) -.0087(10) .0138(10) -.0062(10) C11 .0662(15) .1025(19) .0938(19) -.0171(13) .0059(12) .0068(15) C12 .118(2) .095(2) .103(2) -.0207(17) .0374(18) -.0419(17) C13 .0874(18) .0852(17) .099(2) -.0225(14) .0091(14) .0210(14) C14 .0602(12) .0525(11) .0668(12) .0050(8) .0189(9) -.0055(9) C15 .104(2) .0643(14) .0974(18) .0250(13) .0254(15) -.0053(13) C16 .0846(16) .0827(16) .0712(15) .0105(12) .0118(12) -.0186(12) C17 .0776(17) .0928(18) .1016(19) -.0114(13) .0417(14) -.0125(14) C21 .0689(13) .0638(12) .0646(13) .0031(10) .0113(10) .0128(10) N21 .1098(19) .0800(15) .0803(14) .0104(13) .0206(13) .0158(12) O21A .103(3) .122(3) .109(3) .006(2) .036(2) .062(2) O21B .102(3) .125(3) .162(4) .051(3) .035(3) .085(3) C32 .098(2) .112(2) .123(3) -.0032(17) .0285(19) -.052(2) C22 .0689(13) .0764(14) .0591(12) .0015(10) .0142(10) .0060(10) N23 .0587(10) .0617(10) .0610(10) .0020(7) .0188(8) .0012(7) C24 .0543(11) .0611(12) .0698(12) -.0044(8) .0164(9) -.0036(9) C25 .0507(11) .0592(12) .0701(12) -.0030(8) .0178(9) -.0017(9) N25 .0572(11) .0733(12) .0983(15) -.0044(9) .0291(10) -.0101(11) O25A .0853(13) .1180(16) .1073(14) -.0142(11) .0412(11) .0225(13) O25B .0811(15) .151(2) .237(3) .0339(15) .0779(18) .061(2) C26 .0629(12) .0573(11) .0620(12) -.0075(9) .0168(9) .0023(9) N27 .0557(10) .0539(9) .0634(10) -.0057(7) .0156(7) -.0003(7) C28 .0642(13) .0649(12) .0694(13) -.0092(9) .0197(10) .0069(10) C29 .0574(12) .0664(13) .0777(14) .0069(9) .0086(10) -.0006(10) C30 .0704(14) .0729(14) .0751(14) .0089(10) .0248(11) -.0037(11) C31 .135(3) .0863(19) .131(3) .0465(18) .068(2) .0316(18) C33 .0757(16) .108(2) .0932(18) .0152(14) .0354(14) -.0006(15) C34 .0537(11) .0581(11) .0688(12) -.0058(8) .0129(9) -.0041(9) C35 .0815(16) .0853(17) .0747(15) -.0118(12) .0209(12) -.0154(12) C36 .0955(19) .0687(15) .0972(19) -.0240(13) .0161(14) -.0050(13) C37 .0631(14) .0890(17) .0928(18) .0037(12) .0063(12) -.0061(13) 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 . 1.506(3) ? C1 N1 . 1.524(3) ? C1 C2 . 1.536(3) ? C1 C8 . 1.546(3) ? N1 O1B . 1.200(3) ? N1 O1A . 1.205(3) ? C2 N3 . 1.453(3) ? N3 C4 . 1.454(3) ? N3 C10 . 1.498(3) ? C4 C5 . 1.537(3) ? C5 C9 . 1.512(3) ? C5 N5 . 1.516(3) ? C5 C6 . 1.548(3) ? N5 O5B . 1.194(3) ? N5 O5A . 1.198(3) ? C6 N7 . 1.462(3) ? N7 C8 . 1.458(2) ? N7 C14 . 1.489(2) ? C10 C11 . 1.522(3) ? C10 C12 . 1.525(4) ? C10 C13 . 1.530(3) ? C14 C15 . 1.522(3) ? C14 C17 . 1.524(3) ? C14 C16 . 1.534(3) ? C21 C29 . 1.513(3) ? C21 C22 . 1.532(3) ? C21 N21 . 1.522(3) ? C21 C28 . 1.544(3) ? N21 O21C . 1.149(13) ? N21 O21A . 1.203(4) ? N21 O21B . 1.248(4) ? N21 O21D . 1.212(13) ? C32 C30 . 1.513(4) ? C22 N23 . 1.454(3) ? N23 C24 . 1.458(3) ? N23 C30 . 1.504(3) ? C24 C25 . 1.534(3) ? C25 C29 . 1.506(3) ? C25 N25 . 1.526(3) ? C25 C26 . 1.540(3) ? N25 O25B . 1.194(3) ? N25 O25A . 1.213(3) ? C26 N27 . 1.463(3) ? N27 C28 . 1.461(3) ? N27 C34 . 1.489(3) ? C30 C33 . 1.529(4) ? C30 C31 . 1.523(4) ? C34 C35 . 1.529(3) ? C34 C36 . 1.528(3) ? C34 C37 . 1.531(3) ?