Crystal structure solution and refinement from PXRD data. The powder diffraction pattern of TBZ-HFUM (Figure ) was analyzed using TOPAS-Academic V6 software (Coelho Software, 2018). The pattern was indexed using the singular value decomposition function . The indexing results suggested a monoclinic unit cell with a probable P21/c space group symmetry. The P21/n space group was later confirmed by Rietveld refinement . Precise unit cell parameters were obtained through structureless Pawley fitting using the fundamental parameter approach . During the Pawley fitting iterations, the unit cell parameters, background coefficients (described as a Chebyshev polynomial), peak profile parameters, and instrumental contributions (using the simple axial model) were simultaneously varied. Once the fitting converged, the crystal structure solution process was initiated using the precise unit cell parameters, P21/n symmetry, and a real-space global optimization approach known as simulated annealing with the Metropolis algorithm 47 . To reduce the degrees of freedom, rigid bodies described in Z-matrix notation were employed