data_image0 _chemical_formula_structural C5NONCOCH3OCH3C6OC2F2OC3H3OCH5 _chemical_formula_sum "C20 N2 O6 H14 F2" _cell_length_a 13.1174308718 _cell_length_b 6.805560997300001 _cell_length_c 4.6444729056 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _space_group_name_H-M_alt "P 1" _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C1 1.0 0.3099130673018866 0.5580016313580327 0.4709545094046419 1.0000 C C2 1.0 0.25081495474643445 0.39131571524471703 0.5030400198875046 1.0000 C C3 1.0 0.14554792011173848 0.3831248647884337 0.3966719126036105 1.0000 C C4 1.0 0.09915947474107112 0.5403253709663138 0.272532764864193 1.0000 C C5 1.0 0.1567486499448845 0.715851556121942 0.24657289043912647 1.0000 N N1 1.0 0.13142551955095097 0.8869525144355874 0.13694009439330257 1.0000 O O1 1.0 0.2171538957162518 0.9999999999999999 0.16488559745426448 1.0000 N N2 1.0 0.29636532553470524 0.9006581815858788 0.291605831711712 1.0000 C C6 1.0 0.25991230081719174 0.7246784680582 0.3453682821716836 1.0000 O O2 1.0 0.09463302143018339 0.2086664540165608 0.4110130788142454 1.0000 C C7 1.0 0.05439979854089212 0.15402563065937827 0.6867747276884878 1.0000 H H1 1.0 -6.770978466595476e-17 0.26438601992015676 0.7623470056054923 1.0000 H H2 1.0 0.11500325686816391 0.13468233802674648 0.8450090891838229 1.0000 H H3 1.0 0.015204637985077492 0.014989505882097241 0.6540221400877322 1.0000 O O3 1.0 0.28074131205958197 0.22016925590622977 0.6225663518488026 1.0000 C C8 1.0 0.355457326809619 0.2154253932455603 0.8480531622546237 1.0000 H H4 1.0 0.34313544312068145 0.3353635471940493 1.0 1.0000 H H5 1.0 0.4325190112872662 0.22244429844954733 0.7619801374517463 1.0000 H H6 1.0 0.3441574070731516 0.07505758890452315 0.9555507693346463 1.0000 C C9 1.0 0.7613393267708974 0.4800070667055984 0.4742693752059768 1.0000 C C10 1.0 0.7600063022350037 0.6394192510399116 0.668892105679894 1.0000 C C11 1.0 0.6715304145369775 0.7269668599345168 0.7656827482860706 1.0000 C C12 1.0 0.580781154301947 0.6502017015872084 0.6600894265533337 1.0000 C C13 1.0 0.581772695742273 0.4907541987831768 0.46412227878451284 1.0000 C C14 1.0 0.6704154220629982 0.40001632438237567 0.36620005186148896 1.0000 O O4 1.0 0.4835252050487576 0.4433772442561486 0.3859688440508662 1.0000 C C15 1.0 0.4188430269841461 0.5708733069972274 0.5316892851764814 1.0000 C C16 1.0 0.4749316394640258 0.6954262937144564 0.6944924622793777 1.0000 F F1 1.0 0.43775870315008064 0.8349552190119783 0.865869062547686 1.0000 F F2 1.0 0.6730279474145647 0.8783937751746935 0.951033437308723 1.0000 O O5 1.0 0.8566748561685374 0.690951911762391 0.7437079815742355 1.0000 C C17 1.0 0.9197189765593563 0.564462298100634 0.5959556740362612 1.0000 C C18 1.0 0.8682016829060091 0.4343672119716202 0.4309450110230394 1.0000 C C19 1.0 0.9132959785025393 0.2780131278010198 0.24403628022749294 1.0000 H H7 1.0 0.8880534301074997 0.13209121511902494 0.31073713496312394 1.0000 H H8 1.0 0.8903087354480904 0.29665614423277836 0.01988288440409588 1.0000 H H9 1.0 0.9963505999713013 0.2820364871112754 0.254472095999302 1.0000 O O6 1.0 0.677460414562152 0.2517502252172489 0.17075237763660694 1.0000 C C20 1.0 0.5953208200310052 0.11451694852330266 0.1421994855226053 1.0000 H H10 1.0 0.57569420808114 0.05022247123133581 0.3506456763126735 1.0000 H H11 1.0 0.6237898966550588 0.0 0.0 1.0000 H H12 1.0 0.5280357381101666 0.18260607260636358 0.04777182455569456 1.0000 H H13 1.0 0.02175817592556016 0.5295478933815712 0.19442621603222468 1.0000 H H14 1.0 1.0 0.586673941499315 0.6317052275754372 1.0000