Table 3.

Comparison of X-ray Data and DFT Calculations for Selected Bond Angles (deg) for 5²⁵ and 8

bond angle	complex 5		complex 8
	X-ray data	DFT calcd	X-ray data	DFT calcd
N1–Ru1–N2	96.4(2)	98.3	96.1(1)	100.3
N1–Ru1–N4	99.5(2)	98.3	101.6(1)	97.9
N1–Ru1–N5	93.9(2)	95.3	104.9(1)	101.7
N1–Ru1–N6	88.8(2)	87.3	79.9(1)	83.8
N2–Ru1–N3	81.7(2)	81.5	80.4(1)	82.7
N2–Ru1–N5	90.4(2)	90.3	89.9(1)	85.9
N2–Ru1–N6	89.1(2)	90.0	91.7(1)	89.5
N3–Ru1–N4	82.6(2)	82.0	81.9(1)	78.9
N3–Ru1–N5	82.6(2)	82.6	83.4(1)	82.0
N3–Ru1–N6	94.8(2)	94.8	92.0(1)	92.8
N4–Ru1–N5	90.0(2)	88.2	87.4(1)	94.8
N4–Ru1–N6	89.7(2)	90.8	89.5(1)	88.1