data_trans_nonplanar_00GPa _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 7.5858 _cell_length_b 4.9144 _cell_length_c 4.1702 _cell_angle_alpha 90.0000 _cell_angle_beta 93.7482 _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 O1 O 0.65552 0.50184 0.76494 0.01267 Uiso 1.00 N1 N 0.77262 0.66584 0.83679 0.01267 Uiso 1.00 N5 N 0.14666 0.16066 1.33239 0.01267 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 O1 N1 1.222 . D N1 N5 1.287 3_667 S N1 N5 1.473 2_657 S N5 N1 1.287 3_667 S N5 N1 1.473 2_647 S