data_5000000 _chemical_formula_sum 'C6 H13 N1 O2' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 9.681(5) _cell_length_b 5.301(3) _cell_length_c 13.956(6) _cell_angle_alpha 90 _cell_angle_beta 96.16(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 N 0.68 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.11628(11) -0.0167(3) 0.41256(9) O2 O 0.18514(12) 0.3602(3) 0.3635(1) N1 N 0.36618(14) -0.2275(3) 0.41995(11) H1 H 0.3034(27) -0.3475(60) 0.3960(19) H2 H 0.4517(27) -0.2855(62) 0.4151(18) H3 H 0.3594(20) -0.1970(49) 0.4801(15) C1 C 0.2055(2) 0.1312(3) 0.38363(12) C2 C 0.34707(15) 0.0176(3) 0.36696(11) H4 H 0.4189(18) 0.1325(29) 0.3935(7) C3 C 0.3628(2) -0.0190(4) 0.25875(12) H5 H 0.4380(18) -0.1418(30) 0.2539(2) C4 C 0.4075(2) 0.2312(5) 0.21567(15) H6 H 0.3369(14) 0.3573(26) 0.2233(2) H7 H 0.4930(17) 0.2873(12) 0.2522(7) C5 C 0.4308(3) 0.2170(6) 0.10901(15) H8 H 0.4655(22) 0.3803(33) 0.0883(6) H9 H 0.3425(16) 0.1769(44) 0.0704(7) H10 H 0.4993(23) 0.0847(34) 0.0998(3) C6 C 0.2304(2) -0.1279(4) 0.20399(13) H11 H 0.1981(12) -0.2609(30) 0.2391(9) H12 H 0.2501(5) -0.1864(32) 0.1440(11) H13 H 0.1627(12) -0.0026(22) 0.1956(11) O3 O 0.62713(12) 0.5636(3) 0.40883(9) O4 O 0.70429(15) 0.9557(3) 0.38462(11) N2 N 0.88872(15) 0.3764(3) 0.39427(11) H14 H 0.8299(30) 0.2388(76) 0.3818(21) H15 H 0.9704(32) 0.3354(74) 0.3822(21) H16 H 0.8923(23) 0.4031(54) 0.4546(18) C7 C 0.7143(2) 0.7198(4) 0.38167(12) C8 C 0.8385(2) 0.6041(3) 0.33698(12) H17 H 0.9159(20) 0.7322(33) 0.33952(14) C9 C 0.7967(2) 0.5281(4) 0.23100(12) H18 H 0.7248(20) 0.4119(32) 0.23014(12) C10 C 0.9163(2) 0.4018(6) 0.18619(14) H19 H 0.9959(19) 0.5125(27) 0.1938(2) H20 H 0.9412(6) 0.2487(37) 0.2213(9) C11 C 0.8842(2) 0.3372(6) 0.07956(15) H21 H 0.9558(17) 0.2252(33) 0.0600(5) H22 H 0.8820(18) 0.4915(28) 0.0415(7) H23 H 0.7942(17) 0.2538(35) 0.0691(3) C12 C 0.7421(4) 0.7567(6) 0.17339(15) H24 H 0.6801(26) 0.8396(35) 0.2060(12) H25 H 0.7000(26) 0.7060(13) 0.1155(15) H26 H 0.8137(17) 0.8609(35) 0.1642(17)