Table 1.
Selected Bond Distances (Å) and Bond Angles (°) for Complexes 1–4 and the Cys-Bound CDO Active Site as Determined by X-ray Crystallography.
| Bond Distances | 1 | 2 | 3 a | 4 b | CDO c |
|---|---|---|---|---|---|
| Fe1-N1 | 2.170(2) | 2.169(2) | 2.112(2) | 2.153(2) | 1.893 |
| Fe1-N3 | 2.153(2) | 2.178(2) | 2.106(2) | 2.110(2) | 2.199 |
| Fe1-N5 | 2.195(2) | 2.183(2) | 2.275(2) | 2.249(2) | 2.110 |
| Fe1-S1 | 2.3107(6) | 2.3051(5) | 2.3122(9) | 2.3175(6) | 2.291 |
| Fe1-N7 | 2.245(2) | 2.248(2) | 2.290(3) | 2.252(2) | 2.262 |
|
| |||||
| Bond Angles | |||||
| N1-Fe1-N3 | 96.73(6) | 98.67(6) | 95.36(9) | 95.97(6) | 99.9 |
| N1-Fe1-N5 | 87.90(6) | 86.32(6) | 82.29(9) | 86.08(6) | 98.6 |
| N1-Fe1-S1 | 125.08(5) | 120.73(4) | 134.21(7) | 129.17(5) | 112.9 |
| N1-Fe1-N7 | 89.01(6) | 88.43(6) | 89.30(9) | 90.71(6) | 85.7 |
| N3-Fe1-N5 | 83.02(6) | 82.88(6) | 85.29(9) | 82.16(6) | 86.0 |
| N3-Fe1-S1 | 137.22(5) | 139.15(4) | 130.07(7) | 134.18(5) | 146.8 |
| N3-Fe1-N7 | 87.80(6) | 86.20(6) | 92.04(9) | 87.38(7) | 96.9 |
| N5-Fe1-S1 | 104.99(4) | 108.23(4) | 104.07(6) | 105.47(5) | 94.1 |
| N5-Fe1-N7 | 169.90(6) | 167.03(6) | 170.88(9) | 168.67(6) | 174.3 |
| S1-Fe1-N7 | 84.63(5) | 84.64(4) | 84.32(7) | 84.96(5) | 80.8 |