data_phenytoin_DFT _audit_creation_date 2017-12-20 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P21/C' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic 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 15.6729 _cell_length_b 6.2193 _cell_length_c 15.9063 _cell_angle_alpha 90.0000 _cell_angle_beta 111.8560 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy Na1 Na 0.97713 0.02139 0.30328 0.03000 Uiso 1.00 O2 O 0.81050 -0.03526 0.34426 0.03000 Uiso 1.00 O3 O 0.93234 -0.63049 0.26431 0.03000 Uiso 1.00 O4 O 1.06105 0.06635 0.45536 0.03000 Uiso 1.00 N5 N 0.88820 -0.29280 0.29717 0.03000 Uiso 1.00 N6 N 0.80417 -0.58696 0.30058 0.03000 Uiso 1.00 C7 C 0.82096 -0.22431 0.32324 0.03000 Uiso 1.00 C8 C 0.75550 -0.41370 0.32472 0.03000 Uiso 1.00 C9 C 0.87912 -0.51217 0.28603 0.03000 Uiso 1.00 C10 C 0.75302 -0.44045 0.41999 0.03000 Uiso 1.00 C11 C 0.72110 -0.27365 0.46036 0.03000 Uiso 1.00 C12 C 0.71987 -0.29760 0.54722 0.03000 Uiso 1.00 C13 C 0.75079 -0.48789 0.59561 0.03000 Uiso 1.00 C14 C 0.78268 -0.65406 0.55629 0.03000 Uiso 1.00 C15 C 0.78351 -0.63061 0.46924 0.03000 Uiso 1.00 C16 C 0.65905 -0.37918 0.25077 0.03000 Uiso 1.00 C17 C 0.61612 -0.54618 0.19066 0.03000 Uiso 1.00 C18 C 0.52955 -0.51715 0.12272 0.03000 Uiso 1.00 C19 C 0.48396 -0.32062 0.11376 0.03000 Uiso 1.00 C20 C 0.52577 -0.15389 0.17361 0.03000 Uiso 1.00 C21 C 0.61253 -0.18261 0.24127 0.03000 Uiso 1.00 H22 H 0.79509 -0.74733 0.30670 0.03900 Uiso 1.00 H23 H 0.69755 -0.12416 0.42444 0.03900 Uiso 1.00 H24 H 0.69471 -0.16724 0.57711 0.03900 Uiso 1.00 H25 H 0.75040 -0.50549 0.66323 0.03900 Uiso 1.00 H26 H 0.80855 -0.80137 0.59351 0.03900 Uiso 1.00 H27 H 0.80752 -0.76312 0.43999 0.03900 Uiso 1.00 H28 H 0.65046 -0.69952 0.19570 0.03900 Uiso 1.00 H29 H 0.49814 0.35171 0.07651 0.03900 Uiso 1.00 H30 H 0.11573 0.15479 0.47899 0.03900 Uiso 1.00 H31 H 0.06709 -0.03531 -0.49664 0.03900 Uiso 1.00 H32 H 0.41693 -0.29667 0.06065 0.03900 Uiso 1.00 H33 H 0.49121 -0.00034 0.16805 0.03900 Uiso 1.00 H34 H -0.35532 -0.04921 0.28533 0.03900 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type Na1 Na1 3.737 2_755 S Na1 Na1 3.737 2_745 S Na1 O3 2.289 1_565 S Na1 O3 2.280 2_755 S Na1 O4 2.300 . S Na1 N5 2.381 . S O2 C7 1.250 . S O3 Na1 2.289 1_545 S O3 Na1 2.280 2_745 S O3 C9 1.253 . S O4 H30 0.969 1_655 S O4 H31 0.968 1_656 S N5 C7 1.338 . S N5 C9 1.376 . S N6 C8 1.452 . S N6 C9 1.361 . S N6 H22 1.017 . S C7 C8 1.568 . S C8 C10 1.539 . S C8 C16 1.546 . S C10 C11 1.406 . S C10 C15 1.401 . S C11 C12 1.397 . S C11 H23 1.082 . S C12 C13 1.396 . S C12 H24 1.086 . S C13 C14 1.393 . S C13 H25 1.083 . S C14 C15 1.397 . S C14 H26 1.084 . S C15 H27 1.081 . S C16 C17 1.402 . S C16 C21 1.402 . S C17 C18 1.396 . S C17 H28 1.083 . S C18 C19 1.396 . S C18 H29 1.086 1_545 S C19 C20 1.395 . S C19 H32 1.086 . S C20 C21 1.396 . S C20 H33 1.085 . S C21 H34 1.082 1_655 S H29 C18 1.086 1_565 S H30 O4 0.969 1_455 S H31 O4 0.968 1_454 S H34 C21 1.082 1_455 S