To ensure sampling of different local minima, a MD simulated annealing was then performed (Forcite module of "Materials Studio", pcff). A typical simulated annealing run consisted of 20 cycles, each cycle having an initial temperature of 300 K and a mid-cycle temperature of 1000 K, using 100,000 MD steps per cycle (timestep: 1 fs). At least three separate annealing runs were carried out for each zeolite. The zeolite framework atoms were held fixed during the annealing runs, and the coordinates of the CBZ molecule (including internal degrees of freedom) were optimized at the end of each cycle. From the whole set of configurations obtained, between 3 and 7 low-energy configurations were selected as starting point for the DFT optimizations of 1CBZ@Zeo complexes. The individual configurations were enumerated according to the initial force field energies (ConfigN with N from 1 to 7). While these labels are used consistently in the supplementary files (tables, figures, structure data, CP2K output files), it should be noted that the enumeration does not necessarily reflect the ordering of the DFT adsorption energies. All structure visualizations were prepared using VESTA. The 2CBZ@Zeo complexes were generated by starting from the lowest-energy 1CBZ@Zeo configuration. The second CBZ molecule was inserted using a MC insertion procedure, followed by simulated annealing runs and subsequent optimizations similar to those described above. Between 3 and 5 low-energy configurations were extracted from the annealing results