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. 2020 Apr 21;76(Pt 5):697–702. doi: 10.1107/S2056989020005101

Table 4. A summary of inter­action energies (kJ mol−1) calculated for (I).

Contact R (Å) E ele E pol E dis E rep E tot
Cg(N2C4)⋯Cg(C6)i +            
Cg(C6)⋯Cg(C6)i + 8.12 −28.9 −5.0 −64.7 48.2 −60.8
O1⋯H14i            
C5⋯H7C ii 7.84 −21.3 −5.5 −60.9 43.5 −52.8
O3 ⋯H8A iii +            
C10 ⋯H8A iii 7.54 −10.7 −2.0 −56.8 32.6 −42.1
C12—H12⋯O2iv +            
H12⋯H9A iv 8.17 −4.4 −4.6 −20.5 18.0 −14.8
O1⋯H9C v +            
C7⋯H5v 7.98 −3.1 −2.0 −16.9 14.2 −10.6

Symmetry codes: (i) 1 − x, 1 − y, 2 − z; (ii) 1 − x, 2 − y, 1 − z; (iii) − x, 1 − y, 1 − z; (iv) x, −1 + y, z; (v) 1 + x, y, z.