data_2000216
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2118
_journal_page_last  2122
loop_
_publ_author_name
 'Punte, G.'
 'Rivero, B.E.'
_chemical_formula_sum  'C18 N3 O4 H25'
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P 1'
_symmetry_space_group_name_Hall  ?
_cell_length_a  9.8810(10)
_cell_length_b  12.687(2)
_cell_length_c  15.438(5)
_cell_angle_alpha  109.650(10)
_cell_angle_beta  90.94(2)
_cell_angle_gamma  95.780(10)
_cell_volume  1567(2)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.27
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  ?
_exptl_absorpt_coefficient_mu  .089
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  .71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O1A .3218(3) .0915(3) -.0454(2) 6.20(10)
 O2A .2761(3) .1941(3) -.1250(2) 7.00(10)
 O3A .6642(4) .4495(3) -.1335(3) 7.40(10)
 O4A .7970(4) .5307(3) -.0124(2) 7.60(10)
 N1A .3731(3) .2449(3) .1433(2) 3.80(10)
 N2A .3349(4) .1801(4) -.0602(2) 4.90(10)
 N3A .6987(4) .4651(3) -.0529(3) 5.50(10)
 C1A .4596(4) .2880(3) .0926(3) 3.80(10)
 C2A .4340(4) .2724(3) -.0022(3) 3.80(10)
 C3A .5086(5) .3302(4) -.0488(3) 4.10(10)
 C4A .6202(5) .4020(4) -.0045(3) 4.20(10)
 C5A .6598(5) .4132(4) .0846(3) 4.9(2)
 C6A .5821(4) .3572(3) .1310(3) 4.70(10)
 C7A .4226(4) .2101(3) .2199(2) 4.00(10)
 C8A .2233(4) .2433(3) .1292(3) 3.80(10)
 C9A .1416(4) .1312(3) .1205(3) 4.60(10)
 C10A -.0077(5) .1355(4) .0950(3) 5.7(2)
 C11A -.0663(5) .2336(4) .1646(3) 6.4(2)
 C12A .0194(4) .3444(4) .1791(3) 5.6(2)
 C13A .1684(4) .3397(3) .2035(3) 4.10(10)
 C14A .5319(5) .1309(4) .1881(3) 5.20(10)
 C15A .5699(5) .0814(4) .2613(3) 6.4(2)
 C16A .6094(5) .1736(4) .3528(3) 6.4(2)
 C17A .4983(5) .2496(4) .3836(3) 6.0(2)
 C18A .4645(5) .3028(4) .3120(3) 4.90(10)
 O1B .0409(4) .1062(3) -.5573(2) 7.50(10)
 O2B .1396(4) .2222(3) -.6166(2) 7.60(10)
 O3B -.2012(4) .4684(3) -.6299(3) 7.10(10)
 O4B -.3194(4) .5374(3) -.5121(2) 8.00(10)
 N1B .0462(3) .2538(3) -.3579(2) 4.00(10)
 N2B .0638(4) .1995(4) -.5622(3) 5.20(10)
 N3B -.2325(4) .4788(3) -.5506(3) 5.60(10)
 C1B -.0300(4) .2982(3) -.4076(3) 3.80(10)
 C2B -.0094(4) .2887(3) -.5011(3) 3.80(10)
 C3B -.0700(4) .3496(4) -.5462(3) 4.20(10)
 C4B -.1668(5) .4154(3) -.5026(3) 4.20(10)
 C5B -.2035(4) .4191(3) -.4160(3) 4.8(2)
 C6B -.1386(4) .3618(3) -.3707(3) 4.40(10)
 C7B -.0074(4) .2208(3) -.2802(3) 4.40(10)
 C8B .1920(4) .2403(3) -.3763(3) 4.20(10)
 C9B .2288(5) .1211(4) -.3957(3) 5.7(2)
 C10B .3749(6) .1162(5) -.4243(4) 7.9(2)
 C11B .4738(6) .2016(7) -.3526(5) 9.2(3)
 C12B .4316(5) .3184(5) -.3281(4) 7.3(2)
 C13B .2859(4) .3234(4) -.2988(3) 5.1(2)
 C14B -.1383(5) .1420(3) -.3091(3) 5.5(2)
 C15B -.1734(6) .0906(4) -.2355(4) 7.6(2)
 C16B -.1850(6) .1824(5) -.1431(4) 7.5(2)
 C17B -.0562(6) .2638(5) -.1151(3) 6.9(2)
 C18B -.0186(5) .3148(4) -.1884(3) 5.4(2)
 H3A .4798(5) .3195(4) -.1193(3) 6.5(6)
 H5A .7521(5) .4658(4) .1172(3) 6.5(6)
 H6A .6154(4) .3664(3) .2004(3) 6.5(6)
 H7A .3326(4) .1669(3) .2368(2) 3.5(5)
 H8A .2100(4) .2546(3) .0634(3) 3.5(5)
 H91 .1817(4) .0638(3) .0676(3) 6.2(2)
 H92 .1485(4) .1167(3) .1854(3) 6.2(2)
 H101 -.0665(5) .0581(4) .0930(3) 6.2(2)
 H102 -.0145(5) .1443(4) .0278(3) 6.2(2)
 H111 -.0708(5) .2193(4) .2296(3) 6.2(2)
 H112 -.1678(5) .2385(4) .1403(3) 6.2(2)
 H121 .0132(4) .3643(4) .1165(3) 6.2(2)
 H122 -.0203(4) .4094(4) .2344(3) 6.2(2)
 H131 .1764(4) .3267(3) .2689(3) 6.2(2)
 H132 .2270(4) .4182(3) .2081(3) 6.2(2)
 H141 .4936(5) .0629(4) .1262(3) 6.2(2)
 H142 .6216(5) .1768(4) .1735(3) 6.2(2)
 H151 .6547(5) .0331(4) .2393(3) 6.2(2)
 H152 .4836(5) .0270(4) .2697(3) 6.2(2)
 H161 .7012(5) .2234(4) .3460(3) 6.2(2)
 H162 .6279(5) .1354(4) .4042(3) 6.2(2)
 H171 .4080(5) .2005(4) .3937(3) 6.2(2)
 H172 .5317(5) .3156(4) .4478(3) 6.2(2)
 H181 .3815(5) .3532(4) .3345(3) 6.2(2)
 H182 .5529(5) .3557(4) .3042(3) 6.2(2)
 H3B -.0412(4) .3459(4) -.6143(3) 5.6(5)
 H5B -.2847(4) .4672(3) -.3843(3) 5.6(5)
 H6B -.1706(4) .3651(3) -.3034(3) 5.6(5)
 H7B .0727(4) .1773(3) -.2641(3) 5.2(6)
 H8B .2071(4) .2581(3) -.4394(3) 5.2(6)
 H93 .1615(5) .0629(4) -.4505(3) 7.8(3)
 H94 .2188(5) .0988(4) -.3343(3) 7.8(3)
 H103 .4026(6) .0330(5) -.4339(4) 7.8(3)
 H104 .3822(6) .1326(5) -.4885(4) 7.8(3)
 H113 .5741(6) .2009(7) -.3794(5) 7.8(3)
 H114 .4762(6) .1788(7) -.2912(5) 7.8(3)
 H123 .4986(5) .3747(5) -.2721(4) 7.8(3)
 H124 .4408(5) .3450(5) -.3875(4) 7.8(3)
 H133 .2766(4) .3013(4) -.2373(3) 7.8(3)
 H134 .2582(4) .4074(4) -.2853(3) 7.8(3)
 H143 -.2197(5) .1887(3) -.3183(3) 7.8(3)
 H144 -.1256(5) .0759(3) -.3732(3) 7.8(3)
 H153 -.2695(6) .0379(4) -.2552(4) 7.8(3)
 H154 -.0946(6) .0401(4) -.2291(4) 7.8(3)
 H163 -.2036(6) .1439(5) -.0911(4) 7.8(3)
 H164 -.2691(6) .2286(5) -.1483(4) 7.8(3)
 H173 -.0707(6) .3304(5) -.0517(3) 7.8(3)
 H174 .0262(6) .2188(5) -.1046(3) 7.8(3)
 H183 -.0970(5) .3652(4) -.1957(3) 7.8(3)
 H184 .0775(5) .3674(4) -.1685(3) 7.8(3)