Table 3. A summary of inter­action energies (kJ mol⁻¹) calculated for (I).

Contact	R (Å)	E ele	E pol	E dis	E rep	E tot
N1—H1N⋯S1i	8.17	−59.2	−10.3	−17.1	66.6	−43.9
C9—H9C⋯Cg(C3–C8)ii	4.71	−2.2	−3.8	−64.0	35.9	−38.8
S1 ⋯H4iii	6.85	−15.6	−5.2	−19.3	19.6	−25.1
H10B ⋯H10B iv	10.74	−1.0	−0.3	−11.3	5.7	−7.5

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