####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated from an entry in the Cambridge # Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting # from the CCDC's data processing and validation procedures. # ####################################################################### data_test1 in P2(1)/c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 _space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 13.0811(4) _cell_length_b 12.5251(3) _cell_length_c 14.2042(5) _cell_angle_alpha 90 _cell_angle_beta 114.730(4) _cell_angle_gamma 90 _cell_volume 2113.81 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O5 O 0.456822 -0.058695 0.316797 N1 N 0.946565 0.498009 0.221943 O3 O 0.742783 -0.230001 0.261322 O1 O 0.755868 0.220929 0.015724 O4 O 0.568824 -0.236159 0.311367 C20 C 0.549028 -0.044939 0.296425 C18 C 0.696908 -0.133375 0.267179 C21 C 0.585906 0.052784 0.276636 H21 H 0.541625 0.1252 0.278649 C16 C 0.679668 0.058061 0.254193 C2 C 0.821879 0.349399 0.149213 C9 C 0.988874 0.445656 0.315491 O2 O 0.632891 0.343251 0.020776 C3 C 0.86425 0.293746 0.24114 C4 C 0.951754 0.342949 0.328686 C15 C 0.719674 0.163938 0.238983 C17 C 0.734503 -0.035566 0.248148 H17 H 0.806117 -0.03191 0.22868 C11 C 0.725846 0.305344 0.055627 C19 C 0.605648 -0.138076 0.293967 C14 C 0.824088 0.186223 0.252825 C1 C 0.866013 0.451638 0.142035 C5 C 1.00178 0.294176 0.426905 H5 H 0.972924 0.216304 0.438498 C8 C 1.07502 0.496118 0.40086 H8 H 1.10357 0.575118 0.392106 C7 C 1.12214 0.445497 0.494106 H7 H 1.18861 0.484557 0.558906 C22 C 0.833619 -0.22902 0.230418 H22A H 0.806402 -0.191038 0.155331 H22B H 0.859513 -0.310217 0.225636 H22C H 0.9038 -0.18506 0.286859 C24 C 0.398027 0.035333 0.323054 H24A H 0.454138 0.0860065 0.384844 H24B H 0.326724 0.0130927 0.338844 H24C H 0.368676 0.0781345 0.250215 C10 C 0.823562 0.510235 0.040703 H10A H 0.870259 0.583876 0.0502732 H10B H 0.735056 0.528219 0.0155995 H10C H 0.834723 0.460917 -0.0169242 C12 C 0.664909 0.166656 -0.06938 H12A H 0.698568 0.12612 -0.117592 H12B H 0.603813 0.224812 -0.116831 C6 C 1.08605 0.343825 0.507514 H6 H 1.12515 0.30449 0.582081 C23 C 0.599121 -0.25785 0.418436 H23A H 0.689516 -0.251229 0.461131 H23B H 0.572696 -0.337898 0.426761 H23C H 0.558126 -0.200872 0.448611 C13 C 0.608432 0.087009 -0.027604 H13A H 0.670338 0.0308921 0.0223851 H13B H 0.544339 0.0443874 -0.0913684 H13C H 0.569932 0.128367 0.0162679 H14 H 0.887952 0.124538 0.276434 H15 H 0.658837 0.228233 0.218612 #END