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TBP‐skeleton analysis: a) single crystal X‐ray structure of 2; ellipsoids are drawn at 50 % probability; b) geometry optimized structure of 2 as free‐base and diprotonated dication at the DFT B3LYP 6–311G** level of theory; c) skeletal deviation of 2 from XRDA; d) definition of Δh; e) Δh for 2, derived from XRDA and DFT.80
