can be found in the supporting information (Figs. S14eS17). It is
important to note, that for these figures no shift in wavenumbers
has been applied. It can be seen that there is no 1:1 match between
the spectra concerning the band position, shape and intensity.
Therefore, we propose the following qualitative analysis: we
concentrate on the most significant stretch of bands in the experimental
spectrum as being decisive for the conclusion if the
calculated and experimental spectra match or if the inverted,
calculated and the experimental spectrum matches, i.e. we focus
only on the question of absolute configuration.