Table 3. A summary of interaction energies (kJ mol−1) calculated for (I).
| Contact | E ele | E pol | E dis | E rep | E tot | Symmetry operation |
|---|---|---|---|---|---|---|
| N2—H2N⋯O2/ | ||||||
| C13—H13⋯C1 | −60.9 | −14.6 | −58.5 | 82.5 | −75.2 | 1 − x, 1 − y, 1 − z |
| O4—H4O⋯N1/ | ||||||
| C1—H1⋯O3 | −90.7 | −21.3 | −13.0 | 118.0 | −50.1 | −1 + x, −1 + y, −1 + z |
| O6—H6O⋯N4 | −95.2 | −22.2 | −11.3 | 134.4 | −43.9 | 1 + x, y, 1 + z |
| N3—H3N⋯O5/ | ||||||
| C28—H28⋯O1 | −32.8 | −8.6 | −16.1 | 30.3 | −36.3 | −x, 1 − y, 1 − z |
| C6—H6B⋯O1 | −11.4 | −5.1 | −29.5 | 26.4 | −25.1 | −x, 1 − y, 1 − z |
| C20—H20⋯C8/ | ||||||
| C12⋯C21 | −5.8 | −1.5 | −32.7 | 23.8 | −21.0 | x, y, z |
| C8⋯C26 | −3.7 | −1.0 | −31.9 | 21.1 | −19.4 | x, −1 + y, z |
| C2—H2⋯O5 | −9.4 | −1.9 | −14.0 | 12.9 | −15.6 | x, y, z |
| C9—H9B⋯O3/ | ||||||
| C9—H9B⋯C17 | −6.0 | −2.2 | −17.3 | 13.5 | −14.7 | x, 1 + y, z |
| C12—H12⋯O3 | −9.5 | −2.4 | −4.9 | 12.6 | −8.3 | 1 − x, 2 − y, 2 − z |