data_SIFSIX-3-Cu _audit_creation_date 2025-01-20 _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 6.9186 _cell_length_b 6.9186 _cell_length_c 7.9061 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _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 N1 N 0.50000 0.21700 0.50000 0.09900 Uiso 1.00 N2 N 0.50000 0.78300 0.50000 0.09900 Uiso 1.00 N3 N 0.78300 0.50000 0.50000 0.09900 Uiso 1.00 N4 N 0.21700 0.50000 0.50000 0.09900 Uiso 1.00 C5 C 0.50000 0.08930 0.38430 0.12100 Uiso 1.00 H6 H 0.50000 0.14010 0.27980 0.16650 Uiso 1.00 C7 C 0.50000 0.91070 0.38430 0.12100 Uiso 1.00 H8 H 0.50000 0.85990 0.27980 0.16650 Uiso 1.00 C9 C 0.91070 0.50000 0.38430 0.12100 Uiso 1.00 H10 H 0.85990 0.50000 0.27980 0.16650 Uiso 1.00 C11 C 0.08930 0.50000 0.38430 0.12100 Uiso 1.00 H12 H 0.14010 0.50000 0.27980 0.16650 Uiso 1.00 C13 C 0.50000 0.08930 0.61570 0.12100 Uiso 1.00 H14 H 0.50000 0.14010 0.72020 0.16650 Uiso 1.00 C15 C 0.50000 0.91070 0.61570 0.12100 Uiso 1.00 H16 H 0.50000 0.85990 0.72020 0.16650 Uiso 1.00 C17 C 0.08930 0.50000 0.61570 0.12100 Uiso 1.00 H18 H 0.14010 0.50000 0.72020 0.16650 Uiso 1.00 C19 C 0.91070 0.50000 0.61570 0.12100 Uiso 1.00 H20 H 0.85990 0.50000 0.72020 0.16650 Uiso 1.00 Cu21 Cu 0.50000 0.50000 0.50000 0.09800 Uiso 1.00 F22 F 0.50000 0.50000 0.23200 0.11900 Uiso 1.00 F23 F 0.50000 0.50000 0.76800 0.11900 Uiso 1.00 F24 F 0.33130 0.33130 0.00000 0.20400 Uiso 1.00 F25 F 0.66870 0.66870 0.00000 0.20400 Uiso 1.00 F26 F 0.66870 0.33130 0.00000 0.20400 Uiso 1.00 F27 F 0.33130 0.66870 0.00000 0.20400 Uiso 1.00 Si28 Si 0.50000 0.50000 0.00000 0.15800 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 N1 Cu21 1.958 . S N1 C5 1.272 . S N1 C13 1.272 . S N2 Cu21 1.958 . S N2 C7 1.272 . S N2 C15 1.272 . S N3 Cu21 1.958 . S N3 C9 1.272 . S N3 C19 1.272 . S N4 Cu21 1.958 . S N4 C11 1.272 . S N4 C17 1.272 . S C5 H6 0.898 . S C5 C7 1.236 1_545 S C7 H8 0.898 . S C7 C5 1.236 1_565 S C9 H10 0.898 . S C9 C11 1.236 1_655 S C11 H12 0.898 . S C11 C9 1.236 1_455 S C13 H14 0.898 . S C13 C15 1.236 1_545 S C15 H16 0.898 . S C15 C13 1.236 1_565 S C17 H18 0.898 . S C17 C19 1.236 1_455 S C19 H20 0.898 . S C19 C17 1.236 1_655 S Cu21 F22 2.119 . S Cu21 F23 2.119 . S F22 Si28 1.834 . S F23 Si28 1.834 1_556 S F24 Si28 1.651 . S F25 Si28 1.651 . S F26 Si28 1.651 . S F27 Si28 1.651 . S Si28 F23 1.834 1_554 S