Table 3. Relevant distances (Å) around the metal atom in Fragment2 from X-ray data and B3LYP/6-31G(d) calculations.

	CaDGalBr		CaDGalI
	XRD	B3LYP	XRD	B3LYP
Ca1—O1W	2.444 (7)	2.511	2.447 (8)	2.516
Ca1—O2B	2.491 (6)	2.627	2.478 (6)	2.618
Ca1—O2W	2.409 (7)	2.487	2.388 (7)	2.499
Ca1—O3A	2.471 (6)	2.601	2.468 (6)	2.680
Ca1—O3B	2.391 (6)	2.486	2.429 (6)	2.472
Ca1—O4A	2.466 (6)	2.594	2.471 (5)	2.596
Ca1—O4B1	2.414 (6)	2.493	2.415 (6)	2.497
Ca1—O5B1	2.504 (6)	2.710	2.500 (7)	2.687
Ca2+⋯Ca2+ (average)	7.503	6.492	7.638	6.417
Ca2+⋯X − (average)	4.968	4.370	5.508	4.363