QTAIM parameters for the Al₁₂N₁₂@S-belt, Mg₁₂O₁₂@S-belt, and B₁₂P₁₂@S-belt complexes.

Complexes	Ana-belt	CPs	ρ (a.u)	∇2ρ (a.u)	G(r) (a.u)	V(r) (a.u)	H(r) (a.u)	−V/G	E int (kcal mol−1)
Al12N12@S-belt	N8–C36	132	0.0086	0.025	0.0055	−0.0049	0.0007	0.89	1.54
	N6–C58	157	0.0113	0.026	0.0061	−0.0058	0.0004	0.95	1.82
	N2–C50	193	0.0085	0.025	0.0054	−0.0046	0.0008	0.85	1.44
	N2–C46	214	0.0093	0.026	0.0057	−0.0050	0.0007	0.88	1.57
	N1–C45	223	0.0081	0.016	0.0039	−0.0037	0.0002	0.95	1.16
	N1–C44	244	0.0058	0.017	0.0036	−0.0030	0.0007	0.83	0.94
	Al14–C31	249	0.0175	0.038	0.0112	−0.0013	−0.0017	0.12	0.41
	N3–C28	262	0.0099	0.028	0.0064	−0.0056	0.0008	0.88	1.76
	N11–C32	247	0.0069	0.020	0.0044	−0.0037	0.0007	0.84	1.16
	N11–C76	229	0.0101	0.017	0.0045	−0.0047	−0.0002	1.04	1.47
	N4–C75	224	0.0085	0.025	0.0055	−0.0048	0.0007	0.87	1.51
	N4–C69	197	0.0065	0.018	0.0039	−0.0033	0.0006	0.85	1.04
	N12–C71	167	0.0113	0.033	0.0073	−0.0064	0.0009	0.88	2.01
	N9–C64	134	0.0080	0.023	0.0051	−0.0044	0.0006	0.86	1.38
	N9–C63	123	0.0075	0.014	0.0035	−0.0033	0.0001	0.94	1.04
	N8–C38	121	0.0075	0.016	0.0037	−0.0034	0.0003	0.92	1.07
Mg12O12@S-belt	O24–C77	256	0.0100	0.032	0.0071	−0.0063	0.0008	0.89	1.98
	Mg3–C76	261	0.0079	0.033	0.0069	−0.0056	0.0013	0.81	1.76
	O23–C76	249	0.0082	0.019	0.0045	−0.0043	0.0002	0.96	1.35
	O23–C73	223	0.0076	0.022	0.0049	−0.0041	0.0007	0.84	1.29
	Mg1–C71	197	0.0084	0.036	0.0075	−0.0061	0.0014	0.81	1.91
	O21–C71	186	0.0079	0.018	0.0044	−0.0044	0.0002	1.00	1.38
	O21–C65	174	0.0087	0.029	0.0064	−0.0054	0.0009	0.84	1.69
	O20–C63	142	0.0130	0.038	0.0090	−0.0084	0.0005	0.93	2.64
	O19–C58	124	0.0064	0.016	0.0035	−0.0031	0.0004	0.88	0.97
	O19–C39	119	0.0090	0.029	0.0064	−0.0055	0.0008	0.86	1.72
	O18–C37	132	0.0097	0.024	0.0024	−0.0055	0.0003	2.29	1.72
	Mg10–C37	131	0.0089	0.037	0.0037	−0.0065	0.0013	1.76	2.04
	O17–C55	144	0.0079	0.026	0.0026	−0.0049	0.0008	1.88	1.54
	O16–C45	223	0.0076	0.022	0.0022	−0.0041	0.0007	1.86	1.29
	O14–C44	239	0.0125	0.040	0.0040	−0.0085	0.0008	2.12	2.67
	O14–C27	253	0.0085	0.026	0.0026	−0.0050	0.0008	1.92	1.57
	O13–C31	271	0.0092	0.030	0.0030	−0.0054	0.0011	1.80	1.69
	O24–C29	263	0.0064	0.020	0.0020	−0.0035	0.0008	1.75	1.10
B12P12@S-belt	P18–C78	246	0.0116	0.033	0.0072	−0.0061	0.0011	0.85	1.91
	B1–C79	230	0.0073	0.020	0.0042	−0.0033	0.0009	0.78	1.04
	P16–S72	212	0.0057	0.015	0.0031	−0.0023	0.0008	0.74	0.72
	P18–C68	178	0.0145	0.043	0.0095	−0.0083	0.0012	0.87	2.60
	P14–C60	122	0.0069	0.022	0.0043	−0.0030	0.0013	0.70	0.94
	P20–C58	123	0.0131	0.037	0.0082	−0.0073	0.0010	0.89	2.29
	P20–C39	118	0.0125	0.035	0.0078	−0.0069	0.0010	0.88	2.16
	P22–H84	111	0.0074	0.024	0.0046	−0.0033	0.0013	0.72	1.04
	P24–C53	153	0.0142	0.043	0.0094	−0.0080	0.0014	0.85	2.51
	P28–S52	190	0.0061	0.016	0.0033	−0.0025	0.0008	0.76	0.78
	P24–C43	235	0.0118	0.034	0.0073	−0.0062	0.0011	0.85	1.94
	P24–C26	247	0.0079	0.023	0.0048	−0.0038	0.0010	0.79	1.19
	B8–C28	242	0.0090	0.024	0.0052	−0.0045	0.0007	0.86	1.41
	P18–C29	252	0.0084	0.024	0.0051	−0.0041	0.0010	0.80	1.29