Table 2. ωB97x-D/6-31G(d,p) PCM-50CHCl₃, PCM-50DMSO, and PCM-50H₂O Intramolecular O–H···ωO and O–H···N Distances (Å) and AZM···CHCl₃, AZM···DMSO, and AZM···H₂O Shortest Intermolecular OH Groups Distances (Å) for AZM-IV Dimeric Structures.

	Intramolecular Distances (Å)
DFT-PCM Optimization	C2′–OH···N	C4′′–OH···O	C6-OH···N	C11-OH···O=C	C12-OH···O–H
2AZM-50CHCl3-Input-A	2.25	2.29	1.69	1.90	2.10
2AZM-50CHCl3-Input-B	2.33	2.28	1.68	1.91	2.11
2AZM-50DMSO-Input-A	2.47	2.21	1.63	3.74	2.16
2AZM-50DMSO-Input-B	2.42	2.23	1.63	3.62	2.24
2AZM-50H2O-Input-A	2.46	2.36	1.67	2.28	2.22
2AZM-50H2O-Input-B	2.44	2.37	1.71	2.46	2.2

	Intermolecular Shortest Distances (Å)
	AZM···CHCl3
DFT-PCM Optimization	C2′–OH···Cl	C4′′–OH···Cl	C6-OH···HCCl3	C11-OH···Cl	C12-OH···Cl
2AZM-50CHCl3-Input-A	2.70	2.31	1.96	2.91	2.65
2AZM-50CHCl3-Input-B	2.73	2.31	2.00	2.95	2.64

	AZM···DMSO
	C2′–OH···O = S	C4′′–OH···O = S	C6–O···S = O	C11-OH···O = S	C12-OH···O = S
2AZM-50DMSO-Input-A	1.84	1.98	3.23	1.72	1.97
2AZM-50DMSO-Input-B	1.84	1.99	3.14	2.40	1.90

	AZM···H2O
	C2′–OH···O	C4′′–OH···O	C6-OH···HOH	C11-OH···O	C12-OH···O
2AZM-50H2O-Input-A	1.77	1.68	1.67	1.86	1.81
2AZM-50H2O-Input-B	1.745	1.69	1.74	1.82	1.82