LiC8N4H5OF3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one N(1), one N(5), one O(1), and one O(2) atom to form LiN2O2 tetrahedra that share  a cornercorner with one C(13)H3O tetrahedra and  a cornercorner with one C(16)H3O tetrahedra. The Li(1)-N(1) bond length is 2.04 Å. The Li(1)-N(5) bond length is 2.04 Å. The Li(1)-O(1) bond length is 1.93 Å. The Li(1)-O(2) bond length is 1.98 Å. In the second Li site, Li(2) is bonded in a tetrahedral geometry to one N(2), one N(4), one N(6), and one N(7) atom. The Li(2)-N(2) bond length is 2.06 Å. The Li(2)-N(4) bond length is 2.03 Å. The Li(2)-N(6) bond length is 2.08 Å. The Li(2)-N(7) bond length is 2.02 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one N(2) atom. The C(1)-C(6) bond length is 1.50 Å. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(2) bond length is 1.35 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(4) and one N(1) atom. The C(2)-C(4) bond length is 1.41 Å. The C(2)-N(1) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(5) and one N(2) atom. The C(3)-C(5) bond length is 1.41 Å. The C(3)-N(2) bond length is 1.37 Å. In the fourth C site, C(4) is bonded in a linear geometry to one C(2) and one N(3) atom. The C(4)-N(3) bond length is 1.17 Å. In the fifth C site, C(5) is bonded in a linear geometry to one C(3) and one N(4) atom. The C(5)-N(4) bond length is 1.17 Å. In the sixth C site, C(6) is bonded in a trigonal non-coplanar geometry to one C(1), one F(1), one F(2), and one F(3) atom. The C(6)-F(1) bond length is 1.36 Å. The C(6)-F(2) bond length is 1.36 Å. The C(6)-F(3) bond length is 1.37 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(12), one N(5), and one N(6) atom. The C(7)-C(12) bond length is 1.50 Å. The C(7)-N(5) bond length is 1.35 Å. The C(7)-N(6) bond length is 1.35 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(10), one C(9), and one N(6) atom. The C(8)-C(10) bond length is 1.41 Å. The C(8)-C(9) bond length is 1.41 Å. The C(8)-N(6) bond length is 1.37 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one N(5) atom. The C(9)-C(11) bond length is 1.41 Å. The C(9)-N(5) bond length is 1.37 Å. In the tenth C site, C(10) is bonded in a distorted linear geometry to one C(8) and one N(8) atom. The C(10)-N(8) bond length is 1.17 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(9) and one N(7) atom. The C(11)-N(7) bond length is 1.17 Å. In the twelfth C site, C(12) is bonded in a trigonal non-coplanar geometry to one C(7), one F(4), one F(5), and one F(6) atom. The C(12)-F(4) bond length is 1.36 Å. The C(12)-F(5) bond length is 1.37 Å. The C(12)-F(6) bond length is 1.37 Å. In the thirteenth C site, C(13) is bonded to one H(1), one H(2), one H(3), and one O(1) atom to form CH3O tetrahedra that share  a cornercorner with one Li(1)N2O2 tetrahedra. The C(13)-H(1) bond length is 1.10 Å. The C(13)-H(2) bond length is 1.10 Å. The C(13)-H(3) bond length is 1.10 Å. The C(13)-O(1) bond length is 1.43 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal non-coplanar geometry to one H(4), one H(5), and one O(1) atom. The C(14)-H(4) bond length is 1.11 Å. The C(14)-H(5) bond length is 1.10 Å. The C(14)-O(1) bond length is 1.44 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal non-coplanar geometry to one H(6), one H(7), and one O(2) atom. The C(15)-H(6) bond length is 1.10 Å. The C(15)-H(7) bond length is 1.10 Å. The C(15)-O(2) bond length is 1.44 Å. In the sixteenth C site, C(16) is bonded to one H(10), one H(8), one H(9), and one O(2) atom to form CH3O tetrahedra that share  a cornercorner with one Li(1)N2O2 tetrahedra. The C(16)-H(10) bond length is 1.10 Å. The C(16)-H(8) bond length is 1.10 Å. The C(16)-H(9) bond length is 1.10 Å. The C(16)-O(2) bond length is 1.43 Å. There are eight inequivalent N sites. In the first N site, N(5) is bonded in a trigonal planar geometry to one Li(1), one C(7), and one C(9) atom. In the second N site, N(6) is bonded in a trigonal planar geometry to one Li(2), one C(7), and one C(8) atom. In the third N site, N(7) is bonded in a linear geometry to one Li(2) and one C(11) atom. In the fourth N site, N(8) is bonded in a single-bond geometry to one C(10) atom. In the fifth N site, N(1) is bonded in a trigonal planar geometry to one Li(1), one C(1), and one C(2) atom. In the sixth N site, N(2) is bonded in a trigonal planar geometry to one Li(2), one C(1), and one C(3) atom. In the seventh N site, N(3) is bonded in a single-bond geometry to one C(4) atom. In the eighth N site, N(4) is bonded in a linear geometry to one Li(2) and one C(5) atom. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(13) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(13) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(14) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one C(13), and one C(14) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one C(15), and one C(16) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one C(6) atom. In the second F site, F(2) is bonded in a single-bond geometry to one C(6) atom. In the third F site, F(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one C(12) atom. Linkers: 5 N#C[C]1N=C(C(F)(F)F)N=C1C#N ,3 N#CC1=C(C#N)N=C(C(F)(F)F)[N]1. Metal clusters: 8 [Li]. The MOF has largest included sphere 3.68 A, density 1.33 g/cm3, surface area 5122.20 m2/g, accessible volume 0.21 cm3/g