DFT calculations and AIMD simulations used the electronic structure module Quickstep of the CP2K package, version 9.1, which uses the Gaussian and plane wave method. The rev-vdW-DF2 exchange-correlation functional was used in all calculations, in line with earlier studies addressing the interaction of sizeable organics with zeolites. Core electrons were represented using Goedeker-Teter-Hutter (GTH) pseudopotentials devised by Krack. In the DFT structure optimizations, all atomic positions were relaxed using a BFGS algorithm, whereas cell parameters were held fixed at the experimental values compiled in Table . The optimizations employed Gaussian basis sets of double-zeta quality (DZVP-MOLOPT-SR )