Table 2. Interaction energies (kJ mol−1) for selected close contacts.
| Contact | E electrostatic | E polarization | E dispersion | E exchange-repulsion | E total | Symmetry operation |
|---|---|---|---|---|---|---|
| O2—H2⋯O3/O4—H4O⋯O1 | −123.7 | −28.0 | −13.0 | 145.1 | −73.2 | x, y, z |
| O6—H6O⋯O7/C22—H22⋯O5 | −82.4 | −19.2 | −11.4 | 105.7 | −45.9 | x, y, z |
| Cg1(C9/C14)⋯Cg2(C2/C7)/C6—H16⋯Cl1 | −4.1 | −1.7 | −41.9 | 30.3 | −23.4 | 1 − x, 1 − y, − z |
| Cg3(C1O1O2⋯C8O3O4)⋯Cg2(C2/C7) | −1.0 | −1.8 | −30.7 | 21.6 | −15.9 | 1 − x, − y, − z |
| C11—H11⋯S1/C11—H11⋯O3 | −11.6 | −2.2 | −15.0 | 21.3 | −13.8 | −1 + x, y, z |
| C24—H24C⋯S2/C24—H24C⋯O5 | −10.3 | −2.5 | −14.3 | 19.5 | −13.2 | 1 − x, − y, 1 − z |
| C10—H10⋯O2/C3—H3⋯O4 | −2.4 | −1.1 | −14.5 | 15.4 | −6.5 | −x, −y, 1 − z |