*2.5. Theoretical Methods*

Calculations of the noncovalent interactions were performed using the Gaussian-16 [24] program and the PBE0-D3/def2-TZVP level of theory [25–27]. To evaluate the interactions in the solid state, the crystallographic coordinates were used apart from the positions of the H-atoms, which were optimized at the same level. The interaction energies were calculated with correction for the basis set superposition error (BSSE) using the Boys–Bernardi counterpoise technique [28]. Bader's quantum theory "atoms in molecules" theory (QTAIM) and noncovalent interaction plot (NCIPlot) [29] were used to study the interactions discussed herein by means of the AIMall calculation package [30]. The molecular electrostatic potential surfaces were computed using the Gaussian-16 software and the 0.001 a.u. cutoff for the isosurface.


**Table 1.** Crystal data and structure refinement for cocrystals.
