Other test cases reported in the SI are for cycloparaphenylenes (e.g., 7) as nanotube fragments and example of structures with rigidification by angular strain (SI 3.6); perylene-3,4,9,10-tetracarboxylic diimide (8, PDI) (SI 3.7), esp. distorted PDI compounds as circularly polarized luminescent materials; dipyridyldicarbazoles (9) as model compounds for investigating shape-assisted selfassembly (SI 3.8); a selection (SI 3.9) of porphyrinoids (porphyrin 10) comprising Sessler's amethyrin as an example of expanded porphyrinoids, Brückner and Meyer's Siamese twin porphyrin, nonplanar phthalocyanines from Kobayashi's group, a triply-fused diporphyrin from Osuka and coworkers, and corroles. Other examples are a study of teropyrenes (11, SI 3.10) developed by Bodwell's group allowing assumptions about the likely shape of molecules in the series, and an analysis of the application of time-resolved crystallography to elucidate structural changes upon photoexcitation in inorganic complexes (SI 3.11). Lastly, a brief list on Mondrian types is given (SI 4.). These individual data sets are all available online (www.sengegroup.eu/scsd_models.html ) and by contacting the authors.