Table 1 Crystallographic data

Space group

P 3₁21

P 3₁21

Unit cell dimensions (Å, °)

a = 56.554, b = 56.554, c = 92.894, α = β = 90, γ = 120

a = 56.866, b = 56.866, c = 92.996, α = β = 90, γ = 120

Z (number in AU)

1

1

Beamline

ID14-4

Cu, Rotating Anode

Wavelength (Å)

0.9792

1.5418

Resolution (Å)

48-2.1 (2.27–2.10)

30-2.50 (2.57–2.5)

Unique reflections to 1.9 Å

16365

5731

Reflections used

9844

5458

Completeness

98.9 (100)

89.4 (70.9)

I/σ (I) for the data set (outer shell)

43.7 (2.9)

40 (9.0)

R_merge (%) (outer shell)

0.057 (0.127)

0.028 (0.107)

R_cryst (outer shell)

0.235 (0.228)

0.231 (0.214)

R_free (outer shell)

0.280 (0.305)

0.318 (0.236)

R.m.s.d. 1–2 bonds (Å)

0.020

0.032

R.m.s.d. 1–3 angles (Å)

1.760

2.81