The de novo-predicted and X-ray-confirmed structure of the organic thiol-capped AuAg16(SR)12 cluster. The cluster is comprised of a central icosahedral (AuAg12, made of a gold atom surrounded by twelve silver atoms), capped by four AgS3 mounts, each made of a triangle of sulfur atoms, in yellow, bonded to an anchoring silver atom (black). Each of the twelve sulfur atoms is bonded to an aromatic phenyl ring which is crowned by a tetrabutyl group C(CH3)3. Most of the aromatic rings are organized in dimer bundles (ring dimers pink, red and green) and a cyclic trimer (blue rings), with the rest three rings remaining unbundled (light gray).
