data_FIQCEN_clean _audit_creation_date 2014-07-02 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 18.6273 _cell_length_b 18.6273 _cell_length_c 18.6273 _cell_angle_alpha 60.0000 _cell_angle_beta 60.0000 _cell_angle_gamma 60.0000 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 Cu1 Cu 0.57057 -0.00000 0.42943 0.01267 Uiso 1.00 Cu2 Cu 0.00000 0.57057 0.00000 0.01267 Uiso 1.00 Cu3 Cu 0.42943 0.00000 0.57057 0.01267 Uiso 1.00 Cu4 Cu 0.00000 0.42943 0.00000 0.01267 Uiso 1.00 Cu5 Cu 0.57057 0.42943 -0.00000 0.01267 Uiso 1.00 Cu6 Cu 0.00000 1.00000 0.42943 0.01267 Uiso 1.00 Cu7 Cu 0.42943 0.57057 -0.00000 0.01267 Uiso 1.00 Cu8 Cu 0.00000 0.00000 0.57057 0.01267 Uiso 1.00 Cu9 Cu 0.57057 1.00000 -0.00000 0.01267 Uiso 1.00 Cu10 Cu 0.00000 0.42943 0.57057 0.01267 Uiso 1.00 Cu11 Cu 0.42943 1.00000 0.00000 0.01267 Uiso 1.00 Cu12 Cu 0.00000 0.57057 0.42943 0.01267 Uiso 1.00 H1 H 0.72800 0.72800 0.51160 0.01267 Uiso 1.00 H2 H 0.72800 0.72800 0.03240 0.01267 Uiso 1.00 H3 H 0.51160 0.03240 0.72800 0.01267 Uiso 1.00 H4 H 0.03240 0.51160 0.72800 0.01267 Uiso 1.00 H5 H 0.72800 0.51160 0.03240 0.01267 Uiso 1.00 H6 H 0.72800 0.03240 0.51160 0.01267 Uiso 1.00 H7 H 0.51160 0.72800 0.72800 0.01267 Uiso 1.00 H8 H 0.03240 0.72800 0.72800 0.01267 Uiso 1.00 H9 H 0.72800 0.03240 0.72800 0.01267 Uiso 1.00 H10 H 0.72800 0.51160 0.72800 0.01267 Uiso 1.00 H11 H 0.51160 0.72800 0.03240 0.01267 Uiso 1.00 H12 H 0.03240 0.72800 0.51160 0.01267 Uiso 1.00 H13 H 0.27200 0.27200 0.48840 0.01267 Uiso 1.00 H14 H 0.27200 0.27200 0.96760 0.01267 Uiso 1.00 H15 H 0.96760 0.48840 0.27200 0.01267 Uiso 1.00 H16 H 0.48840 0.96760 0.27200 0.01267 Uiso 1.00 H17 H 0.48840 0.27200 0.96760 0.01267 Uiso 1.00 H18 H 0.96760 0.27200 0.48840 0.01267 Uiso 1.00 H19 H 0.27200 0.48840 0.27200 0.01267 Uiso 1.00 H20 H 0.27200 0.96760 0.27200 0.01267 Uiso 1.00 H21 H 0.96760 0.27200 0.27200 0.01267 Uiso 1.00 H22 H 0.48840 0.27200 0.27200 0.01267 Uiso 1.00 H23 H 0.27200 0.48840 0.96760 0.01267 Uiso 1.00 H24 H 0.27200 0.96760 0.48840 0.01267 Uiso 1.00 C1 C 0.25700 0.96900 0.38700 0.01267 Uiso 1.00 C2 C 0.96900 0.25700 0.38700 0.01267 Uiso 1.00 C3 C 0.38700 0.38700 0.25700 0.01267 Uiso 1.00 C4 C 0.38700 0.38700 0.96900 0.01267 Uiso 1.00 C5 C 0.25700 0.38700 0.38700 0.01267 Uiso 1.00 C6 C 0.96900 0.38700 0.38700 0.01267 Uiso 1.00 C7 C 0.38700 0.25700 0.96900 0.01267 Uiso 1.00 C8 C 0.38700 0.96900 0.25700 0.01267 Uiso 1.00 C9 C 0.25700 0.38700 0.96900 0.01267 Uiso 1.00 C10 C 0.96900 0.38700 0.25700 0.01267 Uiso 1.00 C11 C 0.38700 0.96900 0.38700 0.01267 Uiso 1.00 C12 C 0.38700 0.25700 0.38700 0.01267 Uiso 1.00 C13 C 0.03100 0.74300 0.61300 0.01267 Uiso 1.00 C14 C 0.74300 0.03100 0.61300 0.01267 Uiso 1.00 C15 C 0.61300 0.61300 0.74300 0.01267 Uiso 1.00 C16 C 0.61300 0.61300 0.03100 0.01267 Uiso 1.00 C17 C 0.61300 0.74300 0.61300 0.01267 Uiso 1.00 C18 C 0.61300 0.03100 0.61300 0.01267 Uiso 1.00 C19 C 0.74300 0.61300 0.03100 0.01267 Uiso 1.00 C20 C 0.03100 0.61300 0.74300 0.01267 Uiso 1.00 C21 C 0.61300 0.74300 0.03100 0.01267 Uiso 1.00 C22 C 0.61300 0.03100 0.74300 0.01267 Uiso 1.00 C23 C 0.03100 0.61300 0.61300 0.01267 Uiso 1.00 C24 C 0.74300 0.61300 0.61300 0.01267 Uiso 1.00 C25 C 0.56870 0.56870 0.83770 0.01267 Uiso 1.00 C26 C 0.56870 0.56870 0.02490 0.01267 Uiso 1.00 C27 C 0.83770 0.02490 0.56870 0.01267 Uiso 1.00 C28 C 0.02490 0.83770 0.56870 0.01267 Uiso 1.00 C29 C 0.56870 0.83770 0.02490 0.01267 Uiso 1.00 C30 C 0.56870 0.02490 0.83770 0.01267 Uiso 1.00 C31 C 0.83770 0.56870 0.56870 0.01267 Uiso 1.00 C32 C 0.02490 0.56870 0.56870 0.01267 Uiso 1.00 C33 C 0.56870 0.02490 0.56870 0.01267 Uiso 1.00 C34 C 0.56870 0.83770 0.56870 0.01267 Uiso 1.00 C35 C 0.83770 0.56870 0.02490 0.01267 Uiso 1.00 C36 C 0.02490 0.56870 0.83770 0.01267 Uiso 1.00 C37 C 0.43130 0.43130 0.16230 0.01267 Uiso 1.00 C38 C 0.43130 0.43130 0.97510 0.01267 Uiso 1.00 C39 C 0.97510 0.16230 0.43130 0.01267 Uiso 1.00 C40 C 0.16230 0.97510 0.43130 0.01267 Uiso 1.00 C41 C 0.16230 0.43130 0.97510 0.01267 Uiso 1.00 C42 C 0.97510 0.43130 0.16230 0.01267 Uiso 1.00 C43 C 0.43130 0.16230 0.43130 0.01267 Uiso 1.00 C44 C 0.43130 0.97510 0.43130 0.01267 Uiso 1.00 C45 C 0.97510 0.43130 0.43130 0.01267 Uiso 1.00 C46 C 0.16230 0.43130 0.43130 0.01267 Uiso 1.00 C47 C 0.43130 0.16230 0.97510 0.01267 Uiso 1.00 C48 C 0.43130 0.97510 0.16230 0.01267 Uiso 1.00 C49 C 0.30060 0.96840 0.43040 0.01267 Uiso 1.00 C50 C 0.96840 0.30060 0.30060 0.01267 Uiso 1.00 C51 C 0.43040 0.30060 0.30060 0.01267 Uiso 1.00 C52 C 0.30060 0.43040 0.96840 0.01267 Uiso 1.00 C53 C 0.30060 0.43040 0.30060 0.01267 Uiso 1.00 C54 C 0.96840 0.30060 0.43040 0.01267 Uiso 1.00 C55 C 0.43040 0.30060 0.96840 0.01267 Uiso 1.00 C56 C 0.30060 0.96840 0.30060 0.01267 Uiso 1.00 C57 C 0.30060 0.30060 0.96840 0.01267 Uiso 1.00 C58 C 0.96840 0.43040 0.30060 0.01267 Uiso 1.00 C59 C 0.43040 0.96840 0.30060 0.01267 Uiso 1.00 C60 C 0.30060 0.30060 0.43040 0.01267 Uiso 1.00 C61 C 0.03160 0.69940 0.56960 0.01267 Uiso 1.00 C62 C 0.69940 0.03160 0.69940 0.01267 Uiso 1.00 C63 C 0.69940 0.56960 0.69940 0.01267 Uiso 1.00 C64 C 0.56960 0.69940 0.03160 0.01267 Uiso 1.00 C65 C 0.56960 0.69940 0.69940 0.01267 Uiso 1.00 C66 C 0.69940 0.03160 0.56960 0.01267 Uiso 1.00 C67 C 0.69940 0.56960 0.03160 0.01267 Uiso 1.00 C68 C 0.03160 0.69940 0.69940 0.01267 Uiso 1.00 C69 C 0.69940 0.69940 0.03160 0.01267 Uiso 1.00 C70 C 0.56960 0.03160 0.69940 0.01267 Uiso 1.00 C71 C 0.03160 0.56960 0.69940 0.01267 Uiso 1.00 C72 C 0.69940 0.69940 0.56960 0.01267 Uiso 1.00 O1 O 0.61201 0.49247 0.87425 0.01267 Uiso 1.00 O2 O 0.49247 0.61201 0.02127 0.01267 Uiso 1.00 O3 O 0.87425 0.02127 0.61201 0.01267 Uiso 1.00 O4 O 0.02127 0.87425 0.49247 0.01267 Uiso 1.00 O5 O 0.61201 0.87425 0.02127 0.01267 Uiso 1.00 O6 O 0.49247 0.02127 0.87425 0.01267 Uiso 1.00 O7 O 0.87425 0.61201 0.49247 0.01267 Uiso 1.00 O8 O 0.02127 0.49247 0.61201 0.01267 Uiso 1.00 O9 O 0.61201 0.02127 0.49247 0.01267 Uiso 1.00 O10 O 0.49247 0.87425 0.61201 0.01267 Uiso 1.00 O11 O 0.87425 0.49247 0.02127 0.01267 Uiso 1.00 O12 O 0.02127 0.61201 0.87425 0.01267 Uiso 1.00 O13 O 0.50753 0.38799 0.12575 0.01267 Uiso 1.00 O14 O 0.38799 0.50753 0.97873 0.01267 Uiso 1.00 O15 O 0.97873 0.12575 0.38799 0.01267 Uiso 1.00 O16 O 0.12575 0.97873 0.50753 0.01267 Uiso 1.00 O17 O 0.12575 0.38799 0.97873 0.01267 Uiso 1.00 O18 O 0.97873 0.50753 0.12575 0.01267 Uiso 1.00 O19 O 0.38799 0.12575 0.50753 0.01267 Uiso 1.00 O20 O 0.50753 0.97873 0.38799 0.01267 Uiso 1.00 O21 O 0.97873 0.38799 0.50753 0.01267 Uiso 1.00 O22 O 0.12575 0.50753 0.38799 0.01267 Uiso 1.00 O23 O 0.50753 0.12575 0.97873 0.01267 Uiso 1.00 O24 O 0.38799 0.97873 0.12575 0.01267 Uiso 1.00 O25 O 0.38799 0.50753 0.12575 0.01267 Uiso 1.00 O26 O 0.50753 0.38799 0.97873 0.01267 Uiso 1.00 O27 O 0.12575 0.97873 0.38799 0.01267 Uiso 1.00 O28 O 0.97873 0.12575 0.50753 0.01267 Uiso 1.00 O29 O 0.38799 0.12575 0.97873 0.01267 Uiso 1.00 O30 O 0.50753 0.97873 0.12575 0.01267 Uiso 1.00 O31 O 0.12575 0.38799 0.50753 0.01267 Uiso 1.00 O32 O 0.97873 0.50753 0.38799 0.01267 Uiso 1.00 O33 O 0.38799 0.97873 0.50753 0.01267 Uiso 1.00 O34 O 0.50753 0.12575 0.38799 0.01267 Uiso 1.00 O35 O 0.12575 0.50753 0.97873 0.01267 Uiso 1.00 O36 O 0.97873 0.38799 0.12575 0.01267 Uiso 1.00 O37 O 0.49247 0.61201 0.87425 0.01267 Uiso 1.00 O38 O 0.61201 0.49247 0.02127 0.01267 Uiso 1.00 O39 O 0.02127 0.87425 0.61201 0.01267 Uiso 1.00 O40 O 0.87425 0.02127 0.49247 0.01267 Uiso 1.00 O41 O 0.87425 0.61201 0.02127 0.01267 Uiso 1.00 O42 O 0.02127 0.49247 0.87425 0.01267 Uiso 1.00 O43 O 0.61201 0.87425 0.49247 0.01267 Uiso 1.00 O44 O 0.49247 0.02127 0.61201 0.01267 Uiso 1.00 O45 O 0.02127 0.61201 0.49247 0.01267 Uiso 1.00 O46 O 0.87425 0.49247 0.61201 0.01267 Uiso 1.00 O47 O 0.49247 0.87425 0.02127 0.01267 Uiso 1.00 O48 O 0.61201 0.02127 0.87425 0.01267 Uiso 1.00