Table 1. Full Results of X-ray Crystallographic Temperature Modeling Using the Occupancies Derived with the Four Methods of Occupancy Refinement^a.

method	k (mm2/mJ)	ΔT (K)	δT (K)
RFree	0.562	128.8	111.3–152.9
RWork	0.121	112.1	97.4–132.0
Fobs – Fcalcd	0.235	115.9	100.6–136.8
extrapolated	0.218	118.9	103.0–140.5
flash photolysis	0.274	N/A	N/A

^aDescribed in the Experimental Methods section. The temperature increase is denoted as ΔT and 95% confidence intervals, δT calculated from error of E_a and [Cis] at 0 mJ/mm² (Figure 4). The fluence-based first-order rate constant, k, is found from fit of the data in Figure 4 and is defined in Section S4.2.