Table 2. Relevant distances (Å) around the metal atom in Fragment1 from X-ray data and B3LYP/6-31G(d) calculations.

	CaDGalBr		CaDGalI
	XRD	B3LYP	XRD	B3LYP
Ca1—O1W	2.444 (7)	2.458	2.447 (8)	3.152
Ca1—O2B	2.491 (6)	2.520	2.478 (6)	2.534
Ca1—O2W	2.409 (7)	2.550	2.388 (7)	2.507
Ca1—O3A	2.471 (6)	2.586	2.468 (6)	2.556
Ca1—O3B	2.391 (6)	2.528	2.429 (6)	2.617
Ca1—O4A	2.466 (6)	2.548	2.471 (5)	2.541
Ca1—O4B1	2.414 (6)	2.474	2.415 (6)	2.460
Ca1—O5B1	2.504 (6)	3.100	2.500 (7)	2.554
Ca2+⋯Ca2+ (average)	9.665	8.048	11.162	8.767
Ca2+⋯X − (average)	5.207	4.568	5.805	5.133