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Figure 4
1H and 13C RMSD values from a comparison of the experimental chemical shifts of MLX-II with those calculated for all Z′ = 2 low-energy structures from the CSP energy landscape, together with their total DFT–MBD energies (in kJ mol−1) relative to the global minimum structure. The orange lines show the RMSD cut-off values of 0.5 and 2 p.p.m. for 1H and 13C, respectively; the blue line indicates the cut-off of 1 p.p.m. for 1H NMR data. For numerical values used to plot the data, see Table S2.

IUCrJ
Volume 12| Part 1| January 2025| Pages 109-122
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524011898