Ni2C52N4H52O5(CH2)4(CH3)4 crystallizes in the trigonal P3_121 space group. The structure consists of twelve 02329_fluka molecules and twelve 02329_fluka molecules inside a Ni2C52N4H52O5 framework. In the Ni2C52N4H52O5 framework, Ni(1) is bonded to one N(1), one N(2), one O(1), one O(2), and one O(3) atom to form corner-sharing NiN2O3 square pyramids. The Ni(1)-N(1) bond length is 2.10 Å. The Ni(1)-N(2) bond length is 2.09 Å. The Ni(1)-O(1) bond length is 2.00 Å. The Ni(1)-O(2) bond length is 2.04 Å. The Ni(1)-O(3) bond length is 2.07 Å. There are twenty-six inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(10), one C(3), and one H(2) atom. The C(1)-C(10) bond length is 1.55 Å. The C(1)-C(3) bond length is 1.55 Å. The C(1)-H(2) bond length is 1.00 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(21), one C(5), and one C(6) atom. The C(2)-C(21) bond length is 1.48 Å. The C(2)-C(5) bond length is 1.38 Å. The C(2)-C(6) bond length is 1.41 Å. In the third C site, C(3) is bonded to one C(1), one C(15), one C(16), and one C(4) atom to form corner-sharing CC4 tetrahedra. The C(3)-C(15) bond length is 1.54 Å. The C(3)-C(16) bond length is 1.54 Å. The C(3)-C(4) bond length is 1.55 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(4)-O(1) bond length is 1.26 Å. The C(4)-O(2) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(5)-H(3) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(2), one C(8), and one H(4) atom. The C(6)-C(8) bond length is 1.37 Å. The C(6)-H(4) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(7)-N(1) bond length is 1.33 Å. The C(7)-H(5) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(1), and one H(6) atom. The C(8)-N(1) bond length is 1.34 Å. The C(8)-H(6) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(21) and one H(7) atom. The C(9)-C(21) bond length is 1.36 Å. The C(9)-H(7) bond length is 0.95 Å. In the tenth C site, C(10) is bonded to one C(1), one C(13), one C(18), and one C(23) atom to form corner-sharing CC4 tetrahedra. The C(10)-C(13) bond length is 1.51 Å. The C(10)-C(18) bond length is 1.55 Å. The C(10)-C(23) bond length is 1.67 Å. In the eleventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(10) atom. The C(12)-N(2) bond length is 1.32 Å. The C(12)-H(10) bond length is 0.95 Å. In the twelfth C site, C(13) is bonded in a water-like geometry to one C(10), one H(11), and one H(12) atom. The C(13)-H(11) bond length is 0.99 Å. The C(13)-H(12) bond length is 0.99 Å. In the thirteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(20), one C(21), and one H(13) atom. The C(14)-C(20) bond length is 1.38 Å. The C(14)-C(21) bond length is 1.37 Å. The C(14)-H(13) bond length is 0.95 Å. In the fourteenth C site, C(15) is bonded in a trigonal non-coplanar geometry to one C(3); one H(15); and two equivalent H(14,16) atoms. The C(15)-H(15) bond length is 0.98 Å. Both C(15)-H(14,16) bond lengths are 0.98 Å. In the fifteenth C site, C(16) is bonded in a water-like geometry to one C(3) and two equivalent H(17,18) atoms. Both C(16)-H(17,18) bond lengths are 0.99 Å. In the sixteenth C site, C(18) is bonded in a trigonal non-coplanar geometry to one C(10); one H(23); and two equivalent H(21,22) atoms. The C(18)-H(23) bond length is 0.98 Å. Both C(18)-H(21,22) bond lengths are 0.98 Å. In the seventeenth C site, C(19) is bonded in a distorted water-like geometry to one C(22), one H(24), and one H(25) atom. The C(19)-C(22) bond length is 1.32 Å. The C(19)-H(24) bond length is 0.99 Å. The C(19)-H(25) bond length is 0.99 Å. In the eighteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(2), and one H(26) atom. The C(20)-N(2) bond length is 1.32 Å. The C(20)-H(26) bond length is 0.95 Å. In the nineteenth C site, C(21) is bonded in a trigonal planar geometry to one C(14), one C(2), and one C(9) atom. In the twentieth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(19), one C(23), and one C(27) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-C(27) bond length is 1.39 Å. In the twenty-first C site, C(23) is bonded in a trigonal planar geometry to one C(10), one C(22), and one C(24) atom. The C(23)-C(24) bond length is 1.39 Å. In the twenty-second C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(27) atom. The C(24)-H(27) bond length is 0.95 Å. In the twenty-third C site, C(25) is bonded in a distorted single-bond geometry to one C(26) and one H(28) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-H(28) bond length is 0.95 Å. In the twenty-fourth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(28) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-C(28) bond length is 1.59 Å. In the twenty-fifth C site, C(27) is bonded in a single-bond geometry to one C(22), one C(26), and one H(29) atom. The C(27)-H(29) bond length is 0.95 Å. In the twenty-sixth C site, C(28) is bonded in a single-bond geometry to one C(26) and one H(30) atom. The C(28)-H(30) bond length is 1.00 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(7), and one C(8) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(1), one C(12), and one C(20) atom. There are twenty-three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.84 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(14,16) is bonded in a single-bond geometry to one C(15) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the fourteenth H site, H(17,18) is bonded in a single-bond geometry to one C(16) atom. In the fifteenth H site, H(21,22) is bonded in a single-bond geometry to one C(18) atom. In the sixteenth H site, H(23) is bonded in a single-bond geometry to one C(18) atom. In the seventeenth H site, H(24) is bonded in a single-bond geometry to one C(19) atom. In the eighteenth H site, H(25) is bonded in a single-bond geometry to one C(19) atom. In the nineteenth H site, H(26) is bonded in a single-bond geometry to one C(20) atom. In the twentieth H site, H(27) is bonded in a single-bond geometry to one C(24) atom. In the twenty-first H site, H(28) is bonded in a single-bond geometry to one C(25) atom. In the twenty-second H site, H(29) is bonded in a single-bond geometry to one C(27) atom. In the twenty-third H site, H(30) is bonded in a single-bond geometry to one C(28) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one C(4) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(4) atom. In the third O site, O(3) is bonded in a water-like geometry to two equivalent Ni(1) and two equivalent H(1) atoms. Linkers: 6 c1cc(-c2ccncc2)ccn1. Metal clusters: 6 [Ni]. The MOF has largest included sphere 10.23 A, density 0.62 g/cm3, surface area 5342.85 m2/g, accessible volume 1.18 cm3/g