Table 3. Bond Lengths (in Å) and Bond Order for Each Ti–C Bond of the Phenyl Ring of PDA-Ring in Compounds 3 and 4.

	Compound 3			Compound 4
	Bond distance			Bond distance
Atom	X-ray	DFT	Bond order	X-ray	DFT	Bond order
Cαa	3.00(2)	2.88	0.077	2.883(6)	2.84	0.085
Cβ	2.416(2)	2.41	0.263	2.437(3)	2.43	0.251
Cγ	2.281(2)	2.31	0.263	2.308(3)	2.32	0.256
Cγ′	2.307(2)	2.32	0.257	2.295(3)	2.32	0.255
Cβ′	2.463(2)	2.48	0.241	2.434(3)	2.44	0.241

^aBond distance average.