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a, DFT-predicted PVDOS NRVS spectra of 5C TBP structural candidate 1Cpg–X for FeIV=O intermediate of SyrB2. Vertical bars represent relative calculated mode-composition factors of vibrational modes, and brackets correspond to energy regions from Fig. 2. (Inset) Peak intensity contributions (from three bracketed regions) to overall PVDOS envelope. b, Structure of 1Cpg–X (left), along with geometric parameters and Fe—oxo stretching frequencies (right).
