**2. Computational Methods**

Quantum calculations were carried out with the aid of the Gaussian 16, Rev. C.01 set of codes [85]. DFT computations employed the PBE0-D3 functional with the explicit inclusion of dispersion corrections, along with the def2TZVP [86–88] basis set. The extrema of the molecular electrostatic potentials (MEP) were measured on the 0.001 au isodensity surface using the MultiWFN program [89,90]. NBO analysis (NBO 7.0 [91]) probed the details of charge transfer and supplied natural atomic charges. Bader's AIM methodology [92] elucidated bond paths and quantitative measures of their strength via the AIMAll suite of programs [93]. The decomposition of interaction energies was carried out at the PBE0-D3/ZORA/TZ2P level of theory through the ADF-EDA procedure according to the Morokuma–Ziegler scheme embedded in ADF software [94–96]. The solid-state geometries were accessed through the Cambridge Structural Database (CSD, ver. 5.42 with updates) and supporting CCDC software, Mercury and ConQuest [97,98]. Theoretical computations were based on the NETMOO [84] crystal structure. Heavy atoms were fixed in their crystal coordinates, and the H atom positions optimized. The basis set superposition error (BSSE) was corrected via the standard counterpoise procedure [99].
