Fig. 6. Raman spectra of single crystals: (a) measured spectrum of a (K–222crypt)21b single crystal (blue, top), calculated spectrum of {Si(TMS)3}2Si92– (1b) by DFT-PBE0/TZVP (blue, bottom); (b) measured spectrum of a (K–222crypt)22b single crystal (red-brown, top), calculated spectrum of (SnCy3)2Si92– (2b) by DFT-PBE0/TZVP (red-brown, bottom); details of the calculations can be found in the ESI.‡ .
