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. 2019 Jan 11;5(1):eaau3338. doi: 10.1126/sciadv.aau3338

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Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).

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Fig. 3 — Overlay between the experimentally determined structures (element-specific colors) and the corresponding PBE + TS–optimized structures (green) for systems: (A) XXII, (B) XXIII-A, (C) XXIII-B, (D) XXIII-C, (E) XXIII-D, (F) XXIII-E, (G) XXIV, (H) XXV, and (I) XXVI. These overlays are shown for the molecules constituting the respective unit cell.