Figure 8.

PCA of FELs along the PC-1 and PC-2 axes at T = 300 K in ACN without or with metal ions using ff03. The contour lines of PMF = 1.0, 2.0, 3.0, and 4.0 kcal/mol are represented by the white, pink, sky-blue, and black, respectively. The Number 1 projected toward FEL is the crystal structures DEKSAN (source: CSD); The Numbers 5 and 6 are derived by combining the experimental and computational methods: 5, complexed with Pb²⁺ (the atomic coordinates of the complex listed in SI of Ref. 16); 6, complexed with Sr²⁺ (the atomic coordinates of the complex listed in SI of Ref. 17). The leftmost panel in ACN using ff03 is identical with one in Figure 2a and is shown here again for comparison with other FELs.