Table 2. Intermolecular interaction energies (in kcal mol−1) for different molecular pairs observed in the major component of the title compound; CD is the centroid-to-centroid distance.
| Motif | CD (Å) | Symmetry | E Coul | E pol | E energy-dispersive | E rep | E tot | Possible interactions | Geometry (Å, °)a |
|---|---|---|---|---|---|---|---|---|---|
| M1 | 5.163 | −x + 1, −y, −z + 1 | −4.0 | −1.4 | −12.5 | 8.3 | −9.5 | C14—H14⋯Cg1 | 2.81, 130 |
| M2 | 4.820 | −x + 1, −y + 1, −z + 1 | −3.1 | −1.5 | −11.5 | 7.4 | −8.7 | C15⋯C15(π–π) | 3.274 (4) |
| M3 | 5.122 | −x + , y − , z
|
−1.9 | −1.0 | −10.0 | 5.6 | −7.3 | C3—H3⋯Cg1 | 2.99, 153 |
−x + , y + , z
|
C11—H11⋯Cg2 | 2.96, 111 | |||||||
| M4 | 6.925 |
x − , −y + , −z + 1 |
−4.3 | −1.6 | −5.2 | 5.3 | −5.9 | C8—H8⋯N2 | 2.34, 156 |
| C10—H10⋯N2 | 2.66, 143 | ||||||||
| M5 | 11.134 | −x + 1, y, −z +
|
−1.1 | −0.5 | −3.2 | 1.8 | −2.8 | C13—H13⋯Cl1 | 2.95, 152 |
| M6 | 13.104 | −x + , −y + , z −
|
−0.6 | −0.4 | −2.8 | 2.1 | −1.6 | C4—H4⋯Cl1 | 2.98, 114 |
Note: (a) neutron values are given for all D—H⋯A interactions.

