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Figure 3
Least-squares fit of the experimental (blue) and DFT-simulated (yellow) structures. The r.m.s. deviation for the two structures is 0.302 Å for all 39 non-H atoms. This shows that the solid-state structure undergoes a relatively small conformational distortion from the true lowest energy structure.

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296
Volume 72| Part 3| March 2016| Pages 234-238
doi:10.1107/S2053229616003120
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