Single crystal structures of 5a (top left: top view, top right: side view) and 5b (bottom left: top view, bottom right: side view). Thermal ellipsoids are drawn at the 50% probability level. For top view, some ellipsoids and all the hydrogen atoms have been removed for clarity, except for H1, H2, and H3. For side view, some ellipsoids, all the hydrogen atoms and the substituents on C3 and B1 have been removed for clarity. Selected bond lengths [A] and angles [°] for 5a: Ti1C1 2.173(5), C1C2 1.357(7), C2C3 1.465(7), C3C4 1.371(7), C4Ti1 2.181(5), B1C5 1.626(7), B1N1 1.433(7), B1C5C6 108.2(4), Ti1C1C2C3 10.0(6), C1C2C3C4 8.9(7), and Ti1C4C3C2 1.8(5). Selected bond lengths [A] and angles [°] for 5b: Ti1C1 2.167(2), C1C2 1.350(3), C2C3 1.467(3), C3C4 1.371(3), C4Ti1 2.2131(19), B1C5 1.602(3), B1N1 1.475(3), B2N1 1.448(3), B1C5C6 109.70(17), Ti1C1C2C3 12.6(2), C1C2C3C4 10.1(3), and Ti1C4C3C2 1.1(2). represents the tilt angle [°] of the Cp* rings (5a: 39.4, 5b: 40.5). represents the deformation angle [°] at Ti between the midpoints of the Cp* rings (5a: 141.2, 5b: 140.0).
