Table 1. Potential Hydrogen Bond (Distances in Å; Angles in °) Interactions and Lattice Energies (kJ/mol) for 3b, 3d, 3g, and 3h^a.

compound 3bb
D-H···A	d(D-H)	d(H···A)	d(D···A)	∠(D-H···A)	Rc	Eele	Epol	Edis	Erep	ETOT
C2–H2···Ni	0.930	2.600	3.5188(2)	172	6.63	–6.0	–3.6	–42.1	20.8	–29.5
C10–H10A···O1ii	0.960	2.490	3.4158(2)	162	6.91	–16.4	–7.6	–29.4	17.3	–34.2
C19–H19···O1iii	0.930	2.350	3.1411(2)	142	7.53	–29.3	–14.3	–30.3	18.6	–51.4
C12–H12···O1 (intra)	0.930	2.370	3.0376(2)	129
C14–H14···O3 (intra)	0.930	2.280	2.8479(2)	119
compound 3db
C10–H10A···O1i	0.960	2.410	3.3562(3)	167	7.05	–20.8	–7.9	–30.2	16.0	–40.6
C2–H2···N3ii	0,930	2.630	3,5180	160	6.98	–32.7	–10.6	–74.0	38.4	–75.7
C12–H12···O1 (intra)	0.930	2.380	3.0463(2)	128
compound 3gb
C11–H11C···O1i	0.960	2.604	3.5300(2)	162	6.91	–16.4	–7.6	–29.4	17.3	–34.2
C10–H10B···N3 (intra)	0.960	2.610	2.9831(3)	103
C12–H12···O1 (intra)	0.930	2.440	3.0998(3)	128
compound 3hb
C10–H10A···O1i	0.960	2.380	3.3293(3)	172	6.91	–16.4	–7.6	–29.4	17.3	–34.2
C11–H11C···O3ii	0.960	2.580	3.4985(3)	160	4.92	–14.6	–6.2	–97.6	44.2	–70.9
C17–H17···O1iii	0.930	2.410	3.2295(3)	147	7.53	–29.3	–14.3	–30.3	18.6	–51.4
C19–H19···O2iv	0.930	2.460	3.2900(3)	149	15.66	–21.4	–4.9	–10.7	10.7	–25.9
C14–H14···O3 (intra)	0.930	2.370	3.0409(2)	129

^aSymmetry code (3b): (i) 2 – x,– y,– z (ii) x,– 1 + y, z (iii) 3/2 – x,– 1/2 + y, 1/2 – z. (3d): (i) x, 1 + y, z (ii) 1 – x,– y,– z. (3g): (i) −1 + x, y, z. (3h): (i) x, 1 + y, z (ii) 1 – x, 2 – y,– z (iii) 1 – x, 1 – y,– z (iv) 2 – x, 2 – y,– z.

^bNumbering according to Figure 1.

^cDistance between molecular centroids (mean atomic position) in Å.