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. 2019 Sep 12;75(Pt 10):1479–1485. doi: 10.1107/S2056989019012490

Table 5. Summary of inter­action energies (kJ mol−1) calculated for (I).

Contact R (Å) E ele E pol E dis E rep E tot
H7A⋯H12i + 6.30          
H36⋯C12i   −17.5 −7.0 −112.7 68.0 −68.8
H13⋯H26ii + 9.76          
C13⋯H26ii   −8.7 −2.0 −31.6 18.0 −24.0
C16⋯H23iii 9.46 −12.9 −2.0 −41.9 29.5 −28.2
C24⋯H34iv 10.62 −11.0 −2.8 −33.8 21.6 −26.0

Notes: Symmetry operations: (i) 1 − x, 1 − y, −z; (ii) 1 + x, y, z; (iii) 1 − x, −y, 1 − z; (iv) 1 − x, −y, −z.