Li6Ba3C36H26(N7O13)2 crystallizes in the orthorhombic P2_12_12 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one N(2), one O(1), one O(13), and one O(4) atom to form corner-sharing LiNO3 tetrahedra. The Li(1)-N(2) bond length is 2.19 Å. The Li(1)-O(1) bond length is 1.95 Å. The Li(1)-O(13) bond length is 1.96 Å. The Li(1)-O(4) bond length is 2.06 Å. In the second Li site, Li(2) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(5), and one O(8) atom. The Li(2)-O(2) bond length is 1.91 Å. The Li(2)-O(3) bond length is 1.88 Å. The Li(2)-O(5) bond length is 1.97 Å. The Li(2)-O(8) bond length is 1.93 Å. In the third Li site, Li(3) is bonded to one O(11), one O(4), one O(6), and one O(9) atom to form corner-sharing LiO4 tetrahedra. The Li(3)-O(11) bond length is 1.93 Å. The Li(3)-O(4) bond length is 1.97 Å. The Li(3)-O(6) bond length is 1.92 Å. The Li(3)-O(9) bond length is 1.96 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one N(3), one O(1), one O(11), one O(12), one O(2), one O(5), one O(7), one O(9), and two equivalent O(10) atoms. The Ba(1)-N(3) bond length is 2.87 Å. The Ba(1)-O(1) bond length is 2.95 Å. The Ba(1)-O(11) bond length is 2.80 Å. The Ba(1)-O(12) bond length is 2.80 Å. The Ba(1)-O(2) bond length is 2.83 Å. The Ba(1)-O(5) bond length is 3.16 Å. The Ba(1)-O(7) bond length is 2.99 Å. The Ba(1)-O(9) bond length is 2.95 Å. There is one shorter (2.72 Å) and one longer (3.23 Å) Ba(1)-O(10) bond length. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent N(5), two equivalent O(5), two equivalent O(8), and two equivalent O(9) atoms. Both Ba(2)-N(5) bond lengths are 3.12 Å. Both Ba(2)-O(5) bond lengths are 2.86 Å. Both Ba(2)-O(8) bond lengths are 2.72 Å. Both Ba(2)-O(9) bond lengths are 2.71 Å. There are eighteen inequivalent C sites. In the first C site, C(16) is bonded in a trigonal planar geometry to one N(7), one H(7), and one O(13) atom. The C(16)-N(7) bond length is 1.34 Å. The C(16)-H(7) bond length is 1.11 Å. The C(16)-O(13) bond length is 1.25 Å. In the second C site, C(17) is bonded to one N(7), one H(10), one H(8), and one H(9) atom to form corner-sharing CH3N tetrahedra. The C(17)-N(7) bond length is 1.46 Å. The C(17)-H(10) bond length is 1.10 Å. The C(17)-H(8) bond length is 1.10 Å. The C(17)-H(9) bond length is 1.10 Å. In the third C site, C(18) is bonded to one N(7), one H(11), one H(12), and one H(13) atom to form corner-sharing CH3N tetrahedra. The C(18)-N(7) bond length is 1.46 Å. The C(18)-H(11) bond length is 1.09 Å. The C(18)-H(12) bond length is 1.10 Å. The C(18)-H(13) bond length is 1.10 Å. In the fourth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.27 Å. In the fifth C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-N(1) bond length is 1.36 Å. In the sixth C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(4) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-H(4) bond length is 1.08 Å. In the seventh C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one N(2) atom. The C(4)-N(2) bond length is 1.35 Å. In the eighth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(5)-O(3) bond length is 1.26 Å. The C(5)-O(4) bond length is 1.28 Å. In the ninth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(6)-O(5) bond length is 1.28 Å. The C(6)-O(6) bond length is 1.27 Å. In the tenth C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one N(3) atom. The C(7)-C(8) bond length is 1.41 Å. The C(7)-N(3) bond length is 1.35 Å. In the eleventh C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(5) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(5) bond length is 1.08 Å. In the twelfth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one N(4) atom. The C(9)-C(10) bond length is 1.49 Å. The C(9)-N(4) bond length is 1.36 Å. In the thirteenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.26 Å. The C(10)-O(8) bond length is 1.29 Å. In the fourteenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(10), and one O(9) atom. The C(11)-C(12) bond length is 1.47 Å. The C(11)-O(10) bond length is 1.26 Å. The C(11)-O(9) bond length is 1.30 Å. In the fifteenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one N(5) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-N(5) bond length is 1.36 Å. In the sixteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(6) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(6) bond length is 1.09 Å. In the seventeenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one N(6) atom. The C(14)-C(15) bond length is 1.48 Å. The C(14)-N(6) bond length is 1.37 Å. In the eighteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(11), and one O(12) atom. The C(15)-O(11) bond length is 1.27 Å. The C(15)-O(12) bond length is 1.27 Å. There are seven inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one C(2), one N(2), and one H(1) atom. The N(1)-N(2) bond length is 1.34 Å. The N(1)-H(1) bond length is 1.02 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Li(1), one C(4), and one N(1) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one Ba(1), one C(7), and one N(4) atom. The N(3)-N(4) bond length is 1.33 Å. In the fourth N site, N(4) is bonded in a 2-coordinate geometry to one C(9), one N(3), and one H(2) atom. The N(4)-H(2) bond length is 1.03 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Ba(2), one C(12), and one N(6) atom. The N(5)-N(6) bond length is 1.34 Å. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one C(14), one N(5), and one H(3) atom. The N(6)-H(3) bond length is 1.04 Å. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one C(16), one C(17), and one C(18) atom. There are thirteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(18) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(18) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Ba(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Li(2), one Ba(1), and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(2) and one C(5) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Ba(1), one Ba(2), and one C(6) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Li(3) and one C(6) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Ba(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Ba(2), and one C(10) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Li(3), one Ba(1), one Ba(2), and one C(11) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one C(11) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Li(3), one Ba(1), and one C(15) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(1) and one C(15) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Li(1) and one C(16) atom. Linkers: 12 [O]C(=O)c1cc(C([O])=O)[nH]n1. Metal clusters: 6 [Ba] ,12 [Li]. The MOF has largest included sphere 4.14 A, density 1.75 g/cm3, surface area 3343.54 m2/g, accessible volume 0.20 cm3/g