NiC27N3H21O8(CH)3C4H3 crystallizes in the monoclinic P2_1/c space group. The structure consists of twelve 02329_fluka molecules and four isobutylene molecules inside a NiC27N3H21O8 framework. In the NiC27N3H21O8 framework, Ni(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(3), one O(1), one O(6), and one O(8) atom. The Ni(1)-N(1) bond length is 2.05 Å. The Ni(1)-N(2) bond length is 2.05 Å. The Ni(1)-N(3) bond length is 2.06 Å. The Ni(1)-O(1) bond length is 2.03 Å. The Ni(1)-O(6) bond length is 2.06 Å. The Ni(1)-O(8) bond length is 2.13 Å. There are twenty-seven inequivalent C sites. In the first C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one O(5) atom. The C(7)-C(2) bond length is 1.41 Å. The C(7)-O(5) bond length is 1.37 Å. In the second C site, C(8) is bonded in a distorted trigonal non-coplanar geometry to one C(9), one H(8), one H(9), and one O(5) atom. The C(8)-C(9) bond length is 1.50 Å. The C(8)-H(8) bond length is 1.10 Å. The C(8)-H(9) bond length is 1.10 Å. The C(8)-O(5) bond length is 1.45 Å. In the third C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(15), and one C(8) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-C(15) bond length is 1.40 Å. In the fourth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(10) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-H(10) bond length is 1.09 Å. In the fifth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(13) atom. The C(11)-C(12) bond length is 1.48 Å. The C(11)-C(13) bond length is 1.40 Å. In the sixth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.37 Å. The C(12)-O(4) bond length is 1.23 Å. In the seventh C site, C(13) is bonded in a distorted single-bond geometry to one C(11), one C(14), and one H(11) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(11) bond length is 1.08 Å. In the eighth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(16) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(16) bond length is 1.53 Å. In the ninth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(9), and one H(12) atom. The C(15)-H(12) bond length is 1.09 Å. In the tenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(1), and one O(2) atom. The C(16)-O(1) bond length is 1.29 Å. The C(16)-O(2) bond length is 1.25 Å. In the eleventh C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(13) atom. The C(17)-N(3) bond length is 1.35 Å. The C(17)-H(13) bond length is 1.09 Å. In the twelfth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(14) atom. The C(18)-C(19) bond length is 1.41 Å. The C(18)-H(14) bond length is 1.09 Å. In the thirteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(34) atom. The C(19)-C(20) bond length is 1.41 Å. The C(19)-C(34) bond length is 1.45 Å. In the fourteenth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one H(15) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(15) bond length is 1.09 Å. In the fifteenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(3), and one H(16) atom. The C(21)-N(3) bond length is 1.35 Å. The C(21)-H(16) bond length is 1.09 Å. In the sixteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(23), one N(1), and one H(17) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-N(1) bond length is 1.35 Å. The C(22)-H(17) bond length is 1.09 Å. In the seventeenth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(22), one C(24), and one H(18) atom. The C(23)-C(24) bond length is 1.41 Å. The C(23)-H(18) bond length is 1.09 Å. In the eighteenth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(26) atom. The C(24)-C(25) bond length is 1.45 Å. The C(24)-C(26) bond length is 1.41 Å. In the nineteenth C site, C(25) is bonded in a distorted single-bond geometry to one C(24), one C(25), and one H(19) atom. The C(25)-C(25) bond length is 1.35 Å. The C(25)-H(19) bond length is 1.09 Å. In the twentieth C site, C(26) is bonded in a distorted single-bond geometry to one C(24) and one H(20) atom. The C(26)-H(20) bond length is 1.09 Å. In the twenty-first C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(21) atom. The C(27)-N(1) bond length is 1.35 Å. The C(27)-H(21) bond length is 1.09 Å. In the twenty-second C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(22) atom. The C(28)-N(2) bond length is 1.35 Å. The C(28)-H(22) bond length is 1.09 Å. In the twenty-third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(6), and one O(7) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(6) bond length is 1.28 Å. The C(1)-O(7) bond length is 1.27 Å. In the twenty-fourth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(26) atom. The C(33)-N(2) bond length is 1.35 Å. The C(33)-H(26) bond length is 1.09 Å. In the twenty-fifth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 Å. In the twenty-sixth C site, C(34) is bonded in a distorted single-bond geometry to one C(19), one C(34), and one H(27) atom. The C(34)-C(34) bond length is 1.35 Å. The C(34)-H(27) bond length is 1.09 Å. In the twenty-seventh C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(3)-H(4) bond length is 1.09 Å. There are three inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Ni(1), one C(17), and one C(21) atom. In the second N site, N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(22), and one C(27) atom. In the third N site, N(2) is bonded in a trigonal planar geometry to one Ni(1), one C(28), and one C(33) atom. There are twenty-one 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 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(8) atom. The H(2)-O(8) bond length is 0.98 Å. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(7) and one O(8) atom. The H(3)-O(7) bond length is 1.59 Å. The H(3)-O(8) bond length is 1.03 Å. 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(8) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(18) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(20) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(21) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(22) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(23) atom. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one C(25) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(26) atom. In the eighteenth H site, H(21) is bonded in a single-bond geometry to one C(27) atom. In the nineteenth H site, H(22) is bonded in a single-bond geometry to one C(28) atom. In the twentieth H site, H(26) is bonded in a single-bond geometry to one C(33) atom. In the twenty-first H site, H(27) is bonded in a single-bond geometry to one C(34) atom. There are eight 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(16) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(16) atom. In the third O site, O(3) is bonded in a water-like geometry to one C(12) and one H(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one C(7) and one C(8) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one C(1) and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Ni(1), one H(2), and one H(3) atom. Linkers: 4 [O]C(=O)c1cc(COc2ccccc2C([O])=O)cc(C(=O)O)c1 ,6 C(=C/c1ccncc1)\c1ccncc1. Metal clusters: 4 O.O=[C]O[Ni]O[C]=O. The MOF has largest included sphere 5.45 A, density 1.22 g/cm3, surface area 4996.50 m2/g, accessible volume 0.28 cm3/g