2.2.5. X-ray Single Crystal Analysis

Single crystal X-ray diffraction data of **VEN**·**H2O** were collected on an Agilent Technologies SuperNova Dual diffractometer (Agilent, UK) with an Atlas detector using monochromated Cu-*K*α radiation (*λ* = 1.54184 Å) at 150 K. The data were processed using *CrysAlis Pro* [55]. The structure was solved by the SHELXT program [56] and refined by a full-matrix least-squares procedure based on *F* <sup>2</sup> with SHELXL [57] using the Olex2 program suite [58]. All non-hydrogen atoms were refined anisotropically. Water atom O16 was refined to be disordered over two positions in a ratio of 0.879(5):0.121(5). Hydrogen atoms were readily located in different Fourier maps, except for the atoms on water oxygen atom O16 which were not included in the refinement. Hydrogen atoms bonded to carbon atoms were subsequently treated as riding atoms in geometrically idealized positions with *U*iso(H) = *kU*eq(C), where *k* = 1.5 for methyl groups, which were permitted to rotate but not to tilt, and 1.2 for all other H atoms. Hydrogen atoms bonded to nitrogen and oxygen atoms were refined, fixing the bond lengths and isotropic temperature factors as *U*iso(H) = *kU*eq(N,O), where *k* = 1.2 in case of N atoms and 1.5 in case of O atoms. The hydrogen atom H15B on water molecule O15 had to be treated, fixing the coordinates. The crystallographic data are listed in Table 1.



*<sup>a</sup> R* = ∑||*F*o| – |*F*c||/∑|*F*o|, *wR*<sup>2</sup> = {∑[*w*(*F*<sup>o</sup> <sup>2</sup> – *F*<sup>c</sup> 2 ) 2 ]/∑[*w*(*F*<sup>o</sup> 2 ) 2 ]}1/2 . *<sup>b</sup> S* = {∑[(*F*<sup>o</sup> <sup>2</sup> – *F*<sup>c</sup> 2 ) 2 ]/(*n* – *p*)}1/2, where *n* is the number of reflections and *p* is the total number of refined parameters.
