data_washii15_10 _audit_creation_date 2007-12-16 _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 8.0013 _cell_length_b 21.2000 _cell_length_c 8.0881 _cell_angle_alpha 90.0000 _cell_angle_beta 71.0032 _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 C1 C 0.59446 0.65836 0.71456 0.00000 Uiso 1.00 C2 C 0.67764 0.67598 0.85455 0.00000 Uiso 1.00 C3 C 0.83196 0.62754 0.82378 0.00000 Uiso 1.00 N4 N 0.76002 0.57404 0.76657 0.00000 Uiso 1.00 C5 C 0.62075 0.58574 0.69851 0.00000 Uiso 1.00 O6 O 0.82125 0.51764 0.77103 0.00000 Uiso 1.00 C7 C 1.00164 0.65054 0.68658 0.00000 Uiso 1.00 C8 C 1.07663 0.70975 0.70626 0.00000 Uiso 1.00 H9 H 1.01909 0.73698 0.81413 0.00000 Uiso 1.00 C10 C 1.23027 0.73337 0.58126 0.00000 Uiso 1.00 H11 H 1.27863 0.77680 0.59723 0.00000 Uiso 1.00 C12 C 1.31690 0.69667 0.43433 0.00000 Uiso 1.00 H13 H 1.42999 0.71206 0.34304 0.00000 Uiso 1.00 C14 C 1.24764 0.63839 0.41079 0.00000 Uiso 1.00 O15 O 1.32887 0.60443 0.26758 0.00000 Uiso 1.00 C16 C 1.09409 0.61536 0.53447 0.00000 Uiso 1.00 H17 H 1.05196 0.57194 0.51153 0.00000 Uiso 1.00 C18 C 0.86605 0.61467 1.00068 0.00000 Uiso 1.00 C19 C 0.66698 0.56461 0.50466 0.00000 Uiso 1.00 C20 C 0.44846 0.55121 0.80758 0.00000 Uiso 1.00 H21 H 0.45563 0.67232 0.75316 0.00000 Uiso 1.00 H22 H 0.66582 0.68268 0.59257 0.00000 Uiso 1.00 H23 H 0.71937 0.72526 0.84264 0.00000 Uiso 1.00 H24 H 0.57892 0.66977 0.98397 0.00000 Uiso 1.00 H25 H 1.27497 0.56447 0.25325 0.00000 Uiso 1.00 H26 H 0.97409 0.58092 0.98054 0.00000 Uiso 1.00 H27 H 0.90076 0.65794 1.05497 0.00000 Uiso 1.00 H28 H 0.74865 0.59458 1.09657 0.00000 Uiso 1.00 H29 H 0.78607 0.58811 0.42210 0.00000 Uiso 1.00 H30 H 0.68989 0.51388 0.49335 0.00000 Uiso 1.00 H31 H 0.55937 0.57604 0.45501 0.00000 Uiso 1.00 H32 H 0.46768 0.50032 0.80005 0.00000 Uiso 1.00 H33 H 0.41105 0.56491 0.94451 0.00000 Uiso 1.00 H34 H 0.33924 0.56272 0.75989 0.00000 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 C2 1.535 . C1 C5 1.554 . C1 H21 1.092 . C1 H22 1.095 . C2 C3 1.562 . C2 H23 1.092 . C2 H24 1.095 . C3 N4 1.416 . C3 C7 1.527 . C3 C18 1.565 . N4 C5 1.416 . N4 O6 1.297 . C5 C19 1.555 . C5 C20 1.556 . C7 C8 1.422 . C7 C16 1.423 . C8 H9 1.022 . C8 C10 1.405 . C10 H11 1.023 . C10 C12 1.401 . C12 H13 1.018 . C12 C14 1.392 . C14 O15 1.339 . C14 C16 1.396 . O15 H25 0.974 . C16 H17 1.018 . C18 H26 1.093 . C18 H27 1.091 . C18 H28 1.091 . C19 H29 1.090 . C19 H30 1.090 . C19 H31 1.089 . C20 H32 1.089 . C20 H33 1.088 . C20 H34 1.092 .