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Figure 8
E(MPIE) GFN2-xTB evaluations of the CP2K GFN1-xTB optimized structures. Left: starting from the fluconazole experimental Z′ = 2 crystal structure IVUQOF04; right: comparison with the two optimized hypothetical archetype structures generated from it. Symmetry operations of SG Pbca used in ARU codes given in both E(MPIE) plots are provided in the left insert. Intermolecular interactions involving the molecules in the ASU are given in magenta, others in blue.

IUCrJ
Volume 11| Part 3| May 2024| Pages 347-358
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524002641