This Supporting Electronic Data readme.txt file was generated on 20260421 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: 2022 Ð 2026

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

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

We thank the National Science Foundation (CHE-2105857) for financial support.

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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 1 and S1 (folder), Figure 3 (folder)
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 (folder)
Short description: This folder contains the coordinates obtain from the MMFF calculations performed for Pr[5]AS and the Pr[5]AS¥Bipip complex.

C. Filename: Figures 5 and S10-S13 (folder)
Short description: This folder contains the fluorescence data used to create the corresponding figures in the main text and SI of the publication.

D. Filename: Figure 6 (folder)
Short description: This folder contains the ITC data used to create the corresponding figure in the main text of the publication.

E. Filename: Figure S2, Figure S4, Figure S5, Figure S9 (folders)
Short description: These folders contain the electronic 1H NMR data used to create the NMR figures shown in the supporting information. 

F. Filename: Figure S3 (folder)
Short description: This folder contains the IR and MS figures shown in the supporting information.

F. Filename: Figure S6, Figure S7, Figure S8 (folders)
Short description: These folder contains the electronic DOSY NMR used to create the corresponding Supporting Information figures.

G. Filename: Figure S14, Figure S15, Figure S16, Figure S17 (folders)
Short description: These folders contain the electronic NMR data used to create the stack plots for Pillar[6]AS with guests shown in the Supporting Information figures.

H. Filename: Figure S18 Ð  Figure S35 (folders)
Short description: These folders contain the electronic NMR data used to create the stack plots for Prism[5]AS with guests shown in the Supporting Information figures.

I. Filename: Figure S36 Ð S69 (folders)
Short description: These folders contain the electronic ITC data used to create the corresponding Supporting Information figures, respectively.

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.  ITC data was processed using the PEAQ data analysis software provided by the manufacturer.

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: Emmanuel A. Bazan-Bergamino and Lyle Isaacs