Table 1.

EXAFS Simulation of 6^a

Path	CN	R, Å	σ2, Å2	E0	F, %
Fe–Npyrrole	2	1.987(8)	0.0003(6)	−7.61	29.5
Fe–Cl	1	2.222(5)	0.0011(4)
Fe–Niminyl	1	1.761(6)	0.0004(7)

^aEXAFS were fit in OPT using paths calculated by FEFF7. Coordination numbers (CN) were held constant while distances (R) and Debye–Waller factors (σ²) were allowed to float. Parenthetical values correspond to fitting errors in R and σ² in the final significant digit. Errors in coordination number are estimated at 25%. Fits were performed over the entire (0 to 6.0 Å) Fourier transform window. Goodness of fit is measured by F, defined as ${[{({\mathrm{\sum }}_i^n[k_i^3{({\text{EXAFS}}_{\text{obs}}-{\text{EXAFS}}_{\text{calc}})}_i])}^2/n]}^{1/2}$. Additional fitting details are included in the Supporting Information.