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Running
| 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 | |