calculation model and Single crystal date.zip

Single crystals used to obtain the X-ray diffraction structures grew as a colorless prism, colorless block, or light yellow block. The .cif documents are available as separate supporting information files, and provide details regarding the specific crystals used for the analysis, along with the structures in question. The data crystals used for single crystal analyses were cut from clusters of the corresponding crystals and had the approximate dimensions given in the .cif documents. The data were collected on an XtaLAB Synergy R, HyPix. Data reduction was performed using CrysAlisPro 1.171.41.121a (Rigaku OD, 2021). The structures were refined by full-matrix least–squares on F² with anisotropic displacement parameters for the non–H atoms using SHELXL-2018. The hydrogen atoms were calculated in idealized positions with isotropic displacement parameters set to 1.2xUeq of the attached atom (1.5xUeq for methyl hydrogen atoms). Definitions used for calculating R(F), R_w(F2), and the goodness of fit, S, are given below and in the .cif documents.

The structural optimizations were performed used semiempirical PM7 methods in MOPAC under vacuum conditions or MM+ force field in HyperChem 8.0 within a 3.3 nm³ periodic water box containing 1110 explicit water molecules.