. 2019 Oct 9;6(Pt 6):1064–1073. doi: 10.1107/S2052252519012363

Table 1. Supramolecular synthon and hydrogen bond information.

D—H⋯A			d(D—H)	d(H⋯A)	d(D⋯A)	∠(DHA)	symop_for_A
MC_PP	O(1)—H(1D)⋯N(1)	Exp.^†	0.840	1.860	2.679 (2)	165	x−1/2, −y+1/2, −z+1
	O(1)—H(1D)⋯N(1)	Calc.^‡	0.995	1.746	2.726	168	–
	N(1)—H(1)⋯π	Exp.	–	2.458^§	–	–	–
	N(1)—H(1)⋯π	Calc.	–	2.344^§	–	–	–
OC_PP	O(1)—H(1 A)⋯N(1)	Exp.	0.840	1.887	2.715 (1)	169	1+x, y, z
	O(1)—H(1 A)⋯N(1)	Calc.	0.995	1.746	2.726	168	–
	N(1)—H(1)⋯π	Exp.	–	2.442^§	–	–	–
	N(1)—H(1)⋯π	Calc.	–	2.392^§	–	–	–
PC_PP	O(1)—H(1D)⋯N(1)	Exp.	0.87 (1)	1.83 (2)	2.684 (1)	167 (1)	x, −1+y, z
	O(1)—H(1D)⋯N(1)	Calc.	0.995	1.772	2.757	170	–
	N(1)-H(1)⋯N(2)	Exp.	0.90 (1)	2.15 (1)	3.038 (1)	170 (1)	2−x, −1/2+y, 1/2−z
	N(1)-H(1)⋯N(2)	Calc.	1.020	2.146	3.164	175	–
	N(2)—H(2)⋯π	Exp.	–	2.431^§	–	–	–
	N(2)—H(2)⋯π	Calc.	–	2.359^§	–	–	–

^†

Weak interaction results of single-crystal structures.

^‡

Weak interaction results of optimized structures.

^§

Hydrogen bond length between the donor hydrogen and the center of the benzene ring.