data_2009093 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1918 _journal_page_last 1920 _publ_section_title ; (4-Triethylammoniomethyl-1,3-dioxolane)-2-spiro-1'-2',4',6'- trinitrocyclohexadienide ; loop_ _publ_author_name 'Borbulevych, Oleg Ya.' 'Shishkin, Oleg V.' 'Knyazev, Victor N.' _chemical_formula_sum 'C15 H22 N4 O8' _chemical_formula_weight 386.37 _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 7.879(3) _cell_length_b 10.971(6) _cell_length_c 19.831(9) _cell_angle_alpha 90.00 _cell_angle_beta 91.20(3) _cell_angle_gamma 90.00 _cell_volume 1713.9(13) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _exptl_crystal_density_diffrn 1.497 _diffrn_ambient_temperature 193(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol N1 .7810(6) 1.7655(4) .3995(2) .0373(12) Uani d . 1 . N N2 .6461(6) 1.4811(4) .5764(2) .0345(11) Uani d . 1 . N N3 .9403(7) 1.3238(5) .3840(2) .0446(13) Uani d . 1 . N N4 .6872(6) 1.5015(5) .1622(2) .0391(12) Uani d . 1 . N O1 .8402(6) 1.7906(4) .3437(2) .0523(12) Uani d . 1 . O O2 .7133(6) 1.8454(4) .4350(2) .0536(12) Uani d . 1 . O O3 .6058(6) 1.5705(4) .6112(2) .0544(12) Uani d . 1 . O O4 .6221(5) 1.3746(4) .5938(2) .0413(10) Uani d . 1 . O O5 .9486(6) 1.2261(4) .4145(2) .0599(14) Uani d . 1 . O O6 .9949(6) 1.3358(4) .3260(2) .0509(12) Uani d . 1 . O O7 .7697(5) 1.5375(3) .3166(2) .0344(10) Uani d . 1 . O O8 1.0343(5) 1.5798(3) .3618(2) .0355(10) Uani d . 1 . O C1 .8667(7) 1.5465(5) .3781(2) .0313(13) Uani d . 1 . C C2 .7894(7) 1.6436(5) .4245(2) .0280(12) Uani d . 1 . C C3 .7242(7) 1.6213(5) .4859(2) .0305(13) Uani d . 1 . C H3 .6796(7) 1.6865(5) .5116(2) .037 Uiso calc R 1 . H C4 .7222(6) 1.5024(5) .5119(2) .0267(12) Uani d . 1 . C C5 .7950(7) 1.4075(5) .4775(2) .0286(13) Uani d . 1 . C H5 .7969(7) 1.3282(5) .4967(2) .034 Uiso calc R 1 . H C6 .8648(7) 1.4269(5) .4158(3) .0321(13) Uani d . 1 . C C7 .8705(9) 1.5841(8) .2616(3) .060(2) Uani d . 1 . C H7 .8322(9) 1.6689(8) .2505(3) .072 Uiso calc R 1 . H C8 1.0492(7) 1.5890(6) .2896(2) .043(2) Uani d . 1 . C H8A 1.1171(7) 1.5205(6) .2720(2) .052 Uiso calc R 1 . H H8B 1.1045(7) 1.6666(6) .2771(2) .052 Uiso calc R 1 . H C9 .8573(8) 1.5103(7) .2012(3) .059(2) Uani d . 1 . C H9A .8915(8) 1.4263(7) .2138(3) .071 Uiso calc R 1 . H H9B .9427(8) 1.5409(7) .1695(3) .071 Uiso calc R 1 . H C10 .5447(8) 1.4582(6) .2066(3) .047(2) Uani d . 1 . C H10A .4380(8) 1.4591(6) .1794(3) .056 Uiso calc R 1 . H H10B .5317(8) 1.5182(6) .2435(3) .056 Uiso calc R 1 . H C11 .5641(10) 1.3312(6) .2386(3) .063(2) Uani d . 1 . C H11A .465(3) 1.3138(17) .2662(18) .095 Uiso calc R 1 . H H11B .667(3) 1.3290(13) .2670(17) .095 Uiso calc R 1 . H H11C .572(6) 1.2697(7) .2029(3) .095 Uiso calc R 1 . H C12 .7178(9) 1.4086(5) .1072(3) .048(2) Uani d . 1 . C H12A .7570(9) 1.3320(5) .1289(3) .057 Uiso calc R 1 . H H12B .6077(9) 1.3911(5) .0842(3) .057 Uiso calc R 1 . H C13 .8438(9) 1.4431(6) .0544(3) .056(2) Uani d . 1 . C H13A .846(4) 1.380(2) .0196(12) .084 Uiso calc R 1 . H H13B .9569(13) 1.451(4) .0754(5) .084 Uiso calc R 1 . H H13C .810(3) 1.521(2) .0337(15) .084 Uiso calc R 1 . H C14 .6396(8) 1.6258(5) .1301(3) .048(2) Uani d . 1 . C H14A .6210(8) 1.6851(5) .1669(3) .058 Uiso calc R 1 . H H14B .7375(8) 1.6551(5) .1042(3) .058 Uiso calc R 1 . H C15 .4881(8) 1.6260(5) .0851(3) .050(2) Uani d . 1 . C H15A .470(3) 1.7081(10) .0668(16) .075 Uiso calc R 1 . H H15B .3886(12) 1.602(4) .1107(6) .075 Uiso calc R 1 . H H15C .505(2) 1.569(3) .0480(11) .075 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 N1 .051(3) .019(3) .041(3) -.003(2) -.011(2) .009(2) N2 .042(3) .034(3) .028(2) .000(2) -.001(2) .006(2) N3 .061(4) .036(3) .037(3) -.004(3) .008(3) -.007(2) N4 .044(3) .046(3) .027(2) -.008(3) .000(2) .009(2) O1 .074(3) .041(3) .042(2) -.005(2) .001(2) .020(2) O2 .076(3) .026(3) .059(3) .010(2) -.003(2) .001(2) O3 .073(3) .057(3) .034(2) .010(2) .013(2) -.004(2) O4 .049(3) .038(2) .036(2) -.009(2) -.003(2) .015(2) O5 .100(4) .016(2) .066(3) .008(2) .029(3) .004(2) O6 .079(3) .038(3) .036(2) .004(2) .012(2) -.008(2) O7 .043(2) .043(2) .017(2) -.012(2) -.001(2) .001(2) O8 .039(2) .041(2) .026(2) -.004(2) -.005(2) .003(2) C1 .033(3) .032(3) .029(3) -.003(3) -.006(2) .006(2) C2 .029(3) .026(3) .028(3) -.004(2) -.006(2) .003(2) C3 .038(3) .027(3) .026(3) .001(3) -.011(2) -.004(2) C4 .032(3) .026(3) .022(3) -.004(3) -.005(2) .001(2) C5 .035(3) .023(3) .028(3) -.002(2) -.003(2) .004(2) C6 .042(3) .026(3) .028(3) .000(3) .000(3) .000(2) C7 .064(5) .090(6) .025(3) -.031(4) -.004(3) .010(3) C8 .043(4) .062(4) .025(3) -.015(3) .002(3) .005(3) C9 .059(5) .076(5) .042(4) -.016(4) -.001(3) .007(4) C10 .059(4) .042(4) .040(3) -.019(3) -.002(3) .001(3) C11 .098(6) .030(4) .061(4) -.020(4) .009(4) -.002(3) C12 .079(5) .010(3) .054(4) .003(3) -.010(3) .004(3) C13 .072(5) .043(4) .053(4) .009(4) .005(4) -.008(3) C14 .051(4) .019(3) .075(4) -.002(3) .009(3) -.022(3) C15 .063(5) .024(3) .063(4) .001(3) .008(4) .008(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 O1 . . 1.241(6) no N1 O2 . . 1.251(6) no N1 C2 . . 1.428(7) yes N2 O4 . . 1.234(6) no N2 O3 . . 1.244(6) no N2 C4 . . 1.444(7) yes N3 O5 . . 1.232(6) no N3 O6 . . 1.244(5) no N3 C6 . . 1.430(7) yes N4 C12 . . 1.516(7) yes N4 C10 . . 1.518(7) yes N4 C9 . . 1.537(8) yes N4 C14 . . 1.548(8) yes O7 C1 . . 1.429(6) yes O7 C7 . . 1.456(7) yes O8 C1 . . 1.414(6) yes O8 C8 . . 1.444(6) yes C1 C6 . . 1.510(7) yes C1 C2 . . 1.542(7) yes C2 C3 . . 1.353(7) yes C3 C4 . . 1.402(7) yes C4 C5 . . 1.377(7) yes C5 C6 . . 1.369(7) yes C7 C9 . . 1.447(9) no C7 C8 . . 1.504(8) no C10 C11 . . 1.537(8) no C12 C13 . . 1.507(8) no C14 C15 . . 1.475(9) no