Fig. 5. (a) Displacement-ellipsoid (50%) representation of 5. All hydrogen atoms are omitted for clarity. Selected bond distances (Å) and angles (°) for 5: Ni1–N1 1.932(2), Ni1–P1 2.1611(8), Ni1–P2 2.1677(8), Ni1–C30 1.890(3), C30–C31 1.337(4), N1–Ni1–C30 178.5(1), P1–Ni1–P2 172.43(3), Ni1–C30–C31 129.9(3). DFT-calculated (b) HOMO-2, (c) HOMO-8, and (d) HOMO-10 of 5.
