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| data_1517365 | |
| _audit_creation_date 2024-01-26 | |
| _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 7.0012 | |
| _cell_length_b 7.0012 | |
| _cell_length_c 7.4979 | |
| _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 | |
| C1 C 0.90026 0.49844 0.65431 0.03390 Uiso 1.00 | |
| H2 H 0.81423 0.49723 0.77818 0.04060 Uiso 1.00 | |
| C3 C 0.50124 0.90015 0.65433 0.03390 Uiso 1.00 | |
| H4 H 0.50222 0.81403 0.77815 0.04060 Uiso 1.00 | |
| C5 C 0.90056 0.50154 0.34578 0.03390 Uiso 1.00 | |
| H6 H 0.81477 0.50278 0.22176 0.04060 Uiso 1.00 | |
| C7 C 0.49876 0.90067 0.34580 0.03390 Uiso 1.00 | |
| H8 H 0.49779 0.81497 0.22172 0.04060 Uiso 1.00 | |
| C9 C 0.09955 0.50035 0.34574 0.03390 Uiso 1.00 | |
| H10 H 0.18543 0.50060 0.22177 0.04060 Uiso 1.00 | |
| C11 C 0.49897 0.09954 0.34575 0.03390 Uiso 1.00 | |
| H12 H 0.49795 0.18541 0.22177 0.04060 Uiso 1.00 | |
| C13 C 0.09963 0.49965 0.65428 0.03390 Uiso 1.00 | |
| H14 H 0.18557 0.49940 0.77821 0.04060 Uiso 1.00 | |
| C15 C 0.50118 0.09964 0.65428 0.03390 Uiso 1.00 | |
| H16 H 0.50190 0.18559 0.77820 0.04060 Uiso 1.00 | |
| Ni17 Ni 0.50000 0.50000 0.50000 0.01300 Uiso 1.00 | |
| Ti18 Ti 0.50000 0.50000 0.00000 0.03680 Uiso 1.00 | |
| F19 F 0.50000 0.50000 0.76510 0.02310 Uiso 1.00 | |
| F20 F 0.50000 0.50000 0.23490 0.02310 Uiso 1.00 | |
| F21 F 0.66555 0.66555 0.00000 0.05180 Uiso 1.00 | |
| F22 F 0.33445 0.33445 0.00000 0.05180 Uiso 1.00 | |
| F23 F 0.33445 0.66555 0.00000 0.05180 Uiso 1.00 | |
| F24 F 0.66555 0.33445 0.00000 0.05180 Uiso 1.00 | |
| N25 N 0.80390 0.50001 0.49996 0.01620 Uiso 1.00 | |
| N26 N 0.19610 0.50000 0.50000 0.01620 Uiso 1.00 | |
| N27 N 0.50000 0.80390 0.50000 0.01620 Uiso 1.00 | |
| N28 N 0.50000 0.19610 0.50000 0.01620 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 | |
| C1 N25 1.340 . S | |
| C1 H2 1.107 . S | |
| C1 C13 1.396 1_655 S | |
| C3 N27 1.339 . S | |
| C3 H4 1.107 . S | |
| C3 C15 1.397 1_565 S | |
| C5 N25 1.340 . S | |
| C5 H6 1.107 . S | |
| C5 C9 1.393 1_655 S | |
| C7 N27 1.340 . S | |
| C7 H8 1.107 . S | |
| C7 C11 1.392 1_565 S | |
| C9 N26 1.340 . S | |
| C9 H10 1.107 . S | |
| C9 C5 1.393 1_455 S | |
| C11 N28 1.340 . S | |
| C11 H12 1.107 . S | |
| C11 C7 1.392 1_545 S | |
| C13 N26 1.340 . S | |
| C13 H14 1.107 . S | |
| C13 C1 1.396 1_455 S | |
| C15 N28 1.339 . S | |
| C15 H16 1.107 . S | |
| C15 C3 1.397 1_545 S | |
| Ni17 F19 1.988 . S | |
| Ni17 F20 1.988 . S | |
| Ni17 N25 2.128 . S | |
| Ni17 N26 2.128 . S | |
| Ni17 N27 2.128 . S | |
| Ni17 N28 2.128 . S | |
| Ti18 F19 1.761 1_554 S | |
| Ti18 F20 1.761 . S | |
| Ti18 F21 1.639 . S | |
| Ti18 F22 1.639 . S | |
| Ti18 F23 1.639 . S | |
| Ti18 F24 1.639 . S | |
| F19 Si18 1.761 1_556 S | |