Supporting Datasets for "Experimental and computational study of the crystal packing of isoelectronic 4,11-diaza[5]helicene and 4,7,8,11-tetraaza[5]helicene"

The archive contains data of 4,11-diaza[5]helicene and 4,7,8,11-tetraaza[5]helicene obtained with the following software: - "Symmetry-Constrained Monte Carlo" program for crystal structure prediction (https://sites.unimi.it/xtal_chem_group/index.php/research/33-sc-mc) - "MiCMoS v2.4" software for molecular dynamics (https://Sites.Unimi.It/Xtal_chem_group/Index.Php/Research/5-Micmos) Data list: Folder "CSP": - Crystal Structure prediction outcomes - Molecular dynamics trajectories and files for best promising structures Folder "MD_expt_structures": - MD trajectories for crystal structures of 4,11-diaza[5]helicene and 4,7,8,11-tetraaza[5]helicene. *** See Readme.txt file within the archive for more details. Macetti G, Fontana F, Panigati M, Rizzo S, Vacchini M, Sironi L, Lo Presti L (2025) Experimental and computational study of the crystal packing of isoelectronic 4,11-diaza[5]helicene and 4,7,8,11-tetraaza[5]helicene. Structural Chemistry. Submitted