<p dir="ltr">Accompanies manuscript: <i>Chem. Sci.</i> <b>2024</b>, <i>Accepted Article</i>. DOI: 10.1039/D4SC03005B.</p><p dir="ltr"><br></p><p dir="ltr">Raw data for the XRD, NMR, UV-Vis-NIR, and ATR-IR characterization. Raw input and output files from computational work.</p>