This Supporting Electronic Data readme.txt file was generated on 20260927 by Lyle Isaacs

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GENERAL INFORMATION
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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: 2020 Ð 2026

4. Geographic location of data collection: College Park, Maryland, United States; Merida, MŽxico 

5. Information about funding sources that supported the collection of the data:

We thank the National Science Foundation (CHE-1807486) and the National Institute of General Medical Sciences of the National Institutes of Health (R35GM153362) for financial support of this project. J.A. acknowledges SECIHTI for a postdoctoral fellowship. The authors thank the Ixchel HPC facility at CINVESTAV-MŽrida for the allocation of computational resources.

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SHARING/ACCESS INFORMATION
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1. Licenses/restrictions placed on the data: None

2. Links to publications that cite or use the data: None

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

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DATA & FILE OVERVIEW
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1. File List: 
A. Filename: Figure 2 and S1, Figure 3, Figure 5, Figure 7, Figure S2, Figure S3 Ð Figure S14  (folders)
Short description: These folders contain the electronic NMR data used to create the corresponding figures in the main text of the publication and the supporting information.

B. Filename: Figure 4, Figure S21 Ð Figure S24 (folders)
Short description: These folders contain the output files from the DFT calculations.

C. Filename: Figure 8, Figure S15 Ð Figure S20 (folders)
Short description: These folders contain the UV/Vis titration data.

2. Naming conventions used in the data files: The naming conventions follow those given in the published paper.

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

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METHODOLOGICAL INFORMATION
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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 document.

2. Methods for processing the data: NMR data was processed using the Topspin software package.  UV/Vis data was exported in Excel format and analyzed using BindFit.

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: Niyati Arora, Alok Shaurya, Jessica Arcadia, Gabriel Merino, and Lyle Isaacs