The need to synthesise ligands and experimentally examine their self-assembly would obviously negate the purpose of computationallyinformed design. Additionally, in instances where the topography of the thermodynamic landscape is more complex than can be approximated to an individual assembly (as with 2 Ph ), or the precise nature of the structure(s) formed is ambiguous (as with [Pd32 Py 6] 6+ ), experimental data might be of limited use.