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. Author manuscript; available in PMC: 2016 Jun 1.
Published in final edited form as: J Am Chem Soc. 2015 May 12;137(20):6531–6540. doi: 10.1021/jacs.5b00875

Table 2.

Selected Bond Distances (Å) and Angles (°) for 1 and 2a–b

1 2a 2b
Mn1 – N1 1.872(2) 1.871(2) 1.878(3)
Mn1– N2 1.876(2) 1.873(3) 1.885(3)
Mn1 – N4 1.884(2) 1.897(3) 1.895(3)
Mn1 – N6 1.879(2) 1.884(3) 1.879(4)
Mn1 – (Npyrrole)plane 0.274 0.358 0.368
Mn1 – (23-atom)core 0.201 0.399 0.396
Cβ – Cβ (av) 1.394 1.391 1.395
Cα – Cβ (av) 1.449 1.445 1.446
Cα – Cα (C4–C5) 1.439(3) 1.455(5) 1.463(5)
Cα – Npyrrole (av) 1.370 1.368 1.370
Cα – Nmeso (av) 1.341 1.344 1.336
Mn1 – O1 2.0754(19) 2.084(2) 2.107(4)
P1 – O1 1.4900(19) 1.498(3) 1.496(5)
N1 – Mn1 – N2 80.51(9) 80.56(11) 80.45(11)
N2 – Mn1 – N4 90.27(8) 88.82(11) 88.61(11)
N4 – Mn1 – N6 94.07(9) 93.86(11) 93.67(11)
N6 – Mn1 – N1 90.63(9) 88.76(11) 88.85(11)
N1 – Mn1 – O1 97.63(9) 102.12(11) 100.1(3)
N2 – Mn1 – O1 96.81(8) 105.34(11) 101.6(2)
N4 – Mn1 – O1 99.09(8) 99.83(11) 102.4(3)
N6 – Mn1 – O1 98.53(9) 96.29(11) 100.0(2)
Mn1 – O1 – P1 155.57(13) 158.15(17) 174.5(5)