Data type: Experimental spectroscopic measurements, Computer Simulation and Analysis Files are with filename extensions: DSC, DTA, and m. Information on origin of the data: EPR spectroscopic measurements with filename extensions DSC and DTA EPR spectroscopic simulation and analyses with filename extension m Are the data generated (e.g. by a machine) or collected (e.g. by means of a survey)? X-band CW-EPR spectroscopic measurements were generated by EMX spectrometer equipped with SHQ cavity produced by Bruker. Q-band Pulsed-EPR spectroscopic measurements were generated by ELEXYS 580 EPR spectrophotometer equipped with ER5106QT cavity and ER035 M NMR gaussmeter produced by Bruker. If the dataset includes multiple files that relate to each other: Files in PARACAT_WP4_20230612_01_CW folder includes CW-EPR spectroscopic measurements and computer simulations/analyses, original data are in DTA/DSC formats; simulations in m format. Files in PARACAT_WP4_20230612_02_Pulse folder includes Pulsed-EPR spectroscopic measurements and computer simulations/analyses, original data are in DTA/DSC formats; files in m format were used to process the data. Information on: specialized abbreviations: EPR – Electron Paramagnetic Resonance, CW – Continuous Wave EPR, HYSCORE – HYperfine Sublevel CORrelation spectroscopy definitions of variables: Magnetic field, Temperature units of measurement: Gauss (G), K

 The DSC/DTA files can be opened on proprietary EPR softwares from Bruker or MatLab (version R2022a used by the authors) with EasySpin toolbox (version 6.0.0-dev.48 used by the authors)  The simulation/analysis of EPR measurements can be opened and run on MatLab (version R2022a used by the authors) with EasySpin toolbox (version 6.0.0-dev.48 used by the authors)  If it is not possible to make the code and software openly available on Zenodo: 1. MatLab can be purchased/downloaded from: https://www.mathworks.com/products/matlab.html 2. EasySpin toolbox can be downloaded from: https://easyspin.org/