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. 2013 May 3;117(23):12258–12265. doi: 10.1021/jp4041106

Figure 2.

Figure 2

Overlay (viewed along the b-axis) of the asymmetric unit in the crystal structure of IND–NIC determined from powder XRD data (cyan) and the asymmetric unit in the relaxed crystal structure resulting from the DFT geometry optimization calculation using CASTEP (magenta).