Table 1.

The calculated values of bond length, bond angle, and dihedral angle of designed FPV…Cr59, FPV…FeC59 and FPV…NiC59 complexes

Bond length (Å)	FPV…Cr59	FPV…FeC59	FPV…NiC59
M75-N3	2.257	2.128	2.071
M75-O11	2.284	2.262	2.883
M75-C63	1.968	1.884	1.869
M75-C41	1.942	1.881	1.868
M75-C42	1.847	1.782	1.833
C40-C41	1.463	1.459	1.436
C63-C50	1.385	1.389	1.373
C42-C52	1.473	1.468	1.451
C64-C65	1.399	1.399	1.395
N3-C2	1.324	1.323	1.333
C4-O11	1.353	1.348	1.331
C71-C70	1.388	1.388	1.388
C59-C60	1.449	1.448	1.448
Bond angle (°)
N3-M75-C41	92.79	94.38	96.066
O11-M75-C42	120.75	107.25	124.359
N3-M75-C63	93.29	101.63	96.073
O11-M75-C41	110.34	97.55	79.49
Dihedral angle (°)
C4-O11-M75-C42	− 173.73	− 178.89	167.32
C4-N3-M75-C63	− 174.55	− 176.17	150.34