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Comparison of partial 13 C{ 1 H} NMR spectra: top, solid-state chemical shifts calculated from the X-ray crystal structure of ( R , R )- 2 in CASTEP v17.2 65 using the PerdewBurkeErnzerhof functional 66 and on-the-fly generated pseudopotentials; middle, ( R , R )- 2 as a powder at ambient temperature (105 MHz); bottom, ( S , S )- 2 as a solution in 5:1 CS 2 CD 2 Cl 2 at low temperature (125 MHz, 159 K). The asterisk indicates the resonance of residual acetone.

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