Table 1.

Side‐ and top‐views of the DFT‐optimised structures (PBE‐GD3/TZVP‐MOLOPT‐GTH) of the possible Tet³Di⁶ outcomes for the reactions using mixtures of B1 and L1–L4 under cage forming conditions. Underneath are the single point formation energies (M06‐2X/6–311G(3df, 3dp)) in kJ mol⁻¹. Entries marked with asterisks are the experimentally observed outcomes. Building blocks are coloured according to Figure 1, nitrogen atoms are dark blue, hydrogen atoms are omitted.