This Supporting Electronic Data readme.txt file was generated on 20250620 by Lyle Isaacs ------------------- GENERAL INFORMATION ------------------- 1. Title of Dataset: Supporting Electronic Data 2. Author Information: Principal Investigator Contact Information: Name: Prof. Dr. Lyle Isaacs Institution: University of Maryland College Park Address: Department of Chemistry and Biochemistry, 8051 Regents Dr. Email: LIsaacs@umd.edu 3. Date of data collection: 20190101 Ð 20250804 4. Geographic location of data collection: College Park, Maryland, United States 5. Information about funding sources that supported the collection of the data: Past support: National Science Foundation (CHE-1807486) Current Support: National Institute of General Medical Sciences of the National Institutes of Health (R35GM153362) -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: None 2. Links to publications that cite or use the data: Chem. Eur. J. DOI: 10.1002/chem.202502177 3. Links to other publicly accessible locations of the data: None 4. Links/relationships to ancillary data sets: None 5. Was data derived from another source? No 6. Recommended citation for the data: None --------------------- DATA & FILE OVERVIEW --------------------- 1. File List: A. Filename: Figure 2 (folder) Ð Figure 9 (folder) Short description: These folders contain the electronic NMR, UV/Vis, and fluorescence data, and computational coordinates used to create the corresponding figures in the main text of the publication. B. Filename: Figure S1 (folder), FIgure S3 Ð Figure S5 (folder), Figure S35 (folder) Ð Figure S37 (folder) Short description: These folders contain the electronic NMR data used to create the corresponding Supporting Information figures, respectively. C. Filename: Figure S2 Short description: This folder contains the mass spectrum and IR spectrum for H2. D. Filename: Figure S8 (folder), Figure S11 (folder), Figure S12 (folder), Figure S13 (folder), Figure S14 (folder), Figure S15 (folder), Figure S17 (folder), Figure S18 (folder), Figure S21 (folder), Figure S22 (folder), Figure S27 (folder), Figure S28 (folder), Figure S29 (folder), Figure S31 (folder), Figure S32 (folder), Figure S34 (folder). Short description: These folders contain the electronic UV/Vis data used to create the corresponding Supporting Information figures, respectively. E. Filename: Figure S6 (folder), Figure S7 (folder), Figure S9 (folder), Figure S10 (folder), Figure S16 (folder), Figure S19 (folder), Figure S20 (folder), Figure S23 (folder), Figure S24 (folder), Figure S25 (folder), Figure S26 (folder), Figure S30 (folder), Figure S33 (folder), Figure S38 (folder). Short description: These folders contain the electronic fluorescence data used to create the corresponding Supporting Information figures, respectively. 2. Naming conventions used in the data files: In some data files, the molecule names might not reflect the final version of the paper. In these instances: M3G2 = H2; M2G2 = H1 In files containing the raw data, the files are named by the guest being studied, followed by the host being used to study it, followed sometimes by the competitor used to study the guest, followed by the trial number. For example, "Acr-H2-MViolet-Trial1" means that this is the first trial for the system in which methylene violet is used as a competitor to measure the association constant between H2 and acridine. For UV/vis and fluorescence data files, the headings indicate the concentration of guest, host, and, when applicable, the competitor. Some of these headings might use hyphens "-" in the place of a period "." to separate concentrations due to some computer file-reading limitations. For example, in the file "NMeAc-H2-MViolet-Trial1", the heading "20-uM-MV-2-uM-M3G2-1-0-uM-NMeAc-T3" can be read as "A solution in the cuvette of 20 uM of MViolet and 2 uM of H2, was titrated with a solution of up to 1.0 uM of NMeAc, third absorbance spectrum taken for this concentration" In some instances, there is also an indication of which trial this data set refers to while running the experiment (i.e. T3); this can be ignored, as it is purely an experimental notation. 3. Relationship between files: Not applicable 4. Additional related data collected that was not included in the current data package: Not applicable 5. Are there multiple versions of the dataset? No -------------------------- METHODOLOGICAL INFORMATION -------------------------- 1. Description of methods used for collection/generation of data: The methods used to collect the data are described in the published versions of the paper and the experimental section of the Supporting Information. 2. Methods for processing the data: NMR data was processed using the Topspin software package. UV/Vis and fluorescence data was exported in .csv format and processed / analyzed using ScientistTM 3.0 software 3. Instrument- or software-specific information needed to interpret the data: Not applicable 4. Standards and calibration information, if appropriate: The NMR spectra are referenced relative to residual protonated solvent signal (e.g. HOD). 5. Environmental/experimental conditions: The conditions are presented in the captions of the Figures in the Supporting Information file. 6. Describe any quality-assurance procedures performed on the data: Not applicable. 7. People involved with sample collection, processing, analysis and/or submission: Collin Vincent, David King, Steven L. Murkli, and Lyle Isaacs