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Recently, Tanaka et al. have synthesized an organometallic supra­mo­le­cular double decker macrocycle for encapsulating fullerene C 70 . We inves­tigate this captivating system consisting of about 500 atoms with the robust quantum mechanical tight binding method GFN2-xTB and evaluate our com­putational results against an experimentally measured change in association free energy (ΔG a ). Further, GFN2-xTB was used to screen higher fullerene iso­mers and predict the best binding guest for this specific macrocycle.

Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle