Fig. 4. (a) 57Fe- and (b) 125Te-PVDOS spectra of 1 from NRVS measurements and DFT calculations, followed by (c) DFT-based KED spectra of the relative nuclei motion in bonding 12 × Fe–Te and 4 × Fe–SPh, and non-bonding 6 × Fe···Fe and 6 × Te···Te interactions. Matching NRVS and DFT bands are labelled with their positions. Non-broadened (individual normal mode) DFT PVDOS intensities are additionally provided in a stick-style. For the sticks labelled with dots, corresponding mode animations are available as part of the ESI;† for the four dots circled in black, corresponding modes are depicted in Fig. 5.
