The exchange-correlation effects were described using the Perdew-Burke-Ernzerhof (PBE) functionals, and dispersion corrections were applied using the Grimme D3 method 53 in all calculations. The single unit of weaving structures was comprised of 800 C atoms, 512 H atoms, 160 N atoms and 32 S atoms. All three weaving structures and single molecular chain were optimized in periodic boundary condition and strained by 1%, 3%, 5%, 7% and 9%. The dimensions of the simulation boxes are provided in Figure . Periodic boundary conditions are applied in the x-, y-, and z-directions for all calculations. In the electronic calculation, the differential charge density is defined as Δ𝜌 = 𝜌total -𝜌weft -𝜌warp, where 𝜌total is the total charge density of weaving structures. 𝜌weft and 𝜌warp represent the charge density of weft and warp chains, respectively.