CH3ZnC8H8Br(NO)2 crystallizes in the monoclinic P2_1 space group. The structure consists of six 02329_fluka molecules inside a ZnC8H8Br(NO)2 framework. In the ZnC8H8Br(NO)2 framework, there are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal bipyramidal geometry to one N(1,2); one N(5); one O(1); one O(4); and one Br(1) atom. The Zn(1)-N(1,2) bond length is 2.09 Å. The Zn(1)-N(5) bond length is 2.05 Å. The Zn(1)-O(1) bond length is 2.26 Å. The Zn(1)-O(4) bond length is 2.16 Å. The Zn(1)-Br(1) bond length is 2.37 Å. In the second Zn site, Zn(2) is bonded in a trigonal bipyramidal geometry to one N(1,2); one N(6); one O(2); one O(5); and one Br(2) atom. The Zn(2)-N(1,2) bond length is 2.09 Å. The Zn(2)-N(6) bond length is 2.06 Å. The Zn(2)-O(2) bond length is 2.26 Å. The Zn(2)-O(5) bond length is 2.16 Å. The Zn(2)-Br(2) bond length is 2.37 Å. In the third Zn site, Zn(3) is bonded in a trigonal bipyramidal geometry to one N(3), one N(4), one O(3), one O(6), and one Br(3) atom. The Zn(3)-N(3) bond length is 2.09 Å. The Zn(3)-N(4) bond length is 2.06 Å. The Zn(3)-O(3) bond length is 2.26 Å. The Zn(3)-O(6) bond length is 2.16 Å. The Zn(3)-Br(3) bond length is 2.37 Å. There are twenty-one inequivalent C sites. In the first C site, C(1,2) is bonded in a trigonal planar geometry to one C(16), one C(19), and one C(7) atom. The C(1,2)-C(16) bond length is 1.40 Å. The C(1,2)-C(19) bond length is 1.40 Å. The C(1,2)-C(7) bond length is 1.51 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(18), one C(21), and one C(9) atom. The C(3)-C(18) bond length is 1.40 Å. The C(3)-C(21) bond length is 1.40 Å. The C(3)-C(9) bond length is 1.51 Å. In the third C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(4) atom. The C(4)-O(1) bond length is 1.28 Å. The C(4)-O(4) bond length is 1.26 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(5) atom. The C(5)-O(2) bond length is 1.28 Å. The C(5)-O(5) bond length is 1.26 Å. In the fifth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(6) atom. The C(6)-O(3) bond length is 1.28 Å. The C(6)-O(6) bond length is 1.26 Å. In the sixth C site, C(7) is bonded in a distorted trigonal non-coplanar geometry to one C(1,2); one N(1,2); one H(4,5); and one H(7,8) atom. The C(7)-N(1,2) bond length is 1.48 Å. The C(7)-H(4,5) bond length is 1.10 Å. The C(7)-H(7,8) bond length is 1.10 Å. In the seventh C site, C(8) is bonded in a distorted trigonal non-coplanar geometry to one C(1,2); one N(1,2); one H(4,5); and one H(7,8) atom. The C(8)-C(1,2) bond length is 1.51 Å. The C(8)-N(1,2) bond length is 1.48 Å. The C(8)-H(4,5) bond length is 1.10 Å. The C(8)-H(7,8) bond length is 1.10 Å. In the eighth C site, C(9) is bonded in a distorted trigonal non-coplanar geometry to one C(3), one N(3), one H(6), and one H(9) atom. The C(9)-N(3) bond length is 1.48 Å. The C(9)-H(6) bond length is 1.10 Å. The C(9)-H(9) bond length is 1.10 Å. In the ninth C site, C(10) is bonded in a 2-coordinate geometry to one N(1,2) and one H(10,11,12) atom. The C(10)-N(1,2) bond length is 1.48 Å. The C(10)-H(10,11,12) bond length is 1.10 Å. In the tenth C site, C(11) is bonded in a 2-coordinate geometry to one N(1,2) and one H(10,11,12) atom. The C(11)-N(1,2) bond length is 1.47 Å. The C(11)-H(10,11,12) bond length is 1.10 Å. In the eleventh C site, C(12) is bonded in a 2-coordinate geometry to one N(3) and one H(10,11,12) atom. The C(12)-N(3) bond length is 1.48 Å. The C(12)-H(10,11,12) bond length is 1.10 Å. In the twelfth C site, C(13,14) is bonded in a distorted bent 120 degrees geometry to one C(19); one N(4); and one H(13,14,15) atom. The C(13,14)-C(19) bond length is 1.39 Å. The C(13,14)-N(4) bond length is 1.35 Å. The C(13,14)-H(13,14,15) bond length is 1.09 Å. In the thirteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(21); one N(6); and one H(13,14,15) atom. The C(15)-C(21) bond length is 1.39 Å. The C(15)-N(6) bond length is 1.35 Å. The C(15)-H(13,14,15) bond length is 1.09 Å. In the fourteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(1,2) and one H(16,17) atom. The C(16)-H(16,17) bond length is 1.09 Å. In the fifteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(1,2) and one H(16,17) atom. The C(17)-C(1,2) bond length is 1.40 Å. The C(17)-H(16,17) bond length is 1.09 Å. In the sixteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(3) and one H(18) atom. The C(18)-H(18) bond length is 1.09 Å. In the seventeenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(1,2); one C(13,14); and one H(19,20) atom. The C(19)-H(19,20) bond length is 1.09 Å. In the eighteenth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(1,2); one C(13,14); and one H(19,20) atom. The C(20)-C(1,2) bond length is 1.40 Å. The C(20)-C(13,14) bond length is 1.39 Å. The C(20)-H(19,20) bond length is 1.09 Å. In the nineteenth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(15), one C(3), and one H(21) atom. The C(21)-H(21) bond length is 1.09 Å. In the twentieth C site, C(22,23) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(22,23,24) atom. The C(22,23)-N(4) bond length is 1.35 Å. The C(22,23)-H(22,23,24) bond length is 1.09 Å. In the twenty-first C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(22,23,24) atom. The C(24)-N(6) bond length is 1.35 Å. The C(24)-H(22,23,24) bond length is 1.09 Å. There are five inequivalent N sites. In the first N site, N(1,2) is bonded in a distorted tetrahedral geometry to one Zn(1), one C(10), one C(7), and one H(1) atom. The N(1,2)-H(1) bond length is 1.03 Å. In the second N site, N(3) is bonded in a distorted tetrahedral geometry to one Zn(3), one C(12), one C(9), and one H(3) atom. The N(3)-H(3) bond length is 1.03 Å. In the third N site, N(4) is bonded in a trigonal planar geometry to one Zn(3); one C(13,14); and one C(22,23) atom. In the fourth N site, N(5) is bonded in a trigonal planar geometry to one Zn(1); one C(13,14); and one C(22,23) atom. The N(5)-C(13,14) bond length is 1.35 Å. The N(5)-C(22,23) bond length is 1.35 Å. In the fifth N site, N(6) is bonded in a trigonal planar geometry to one Zn(2), one C(15), and one C(24) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1,2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1,2) atom. The H(2)-N(1,2) bond length is 1.03 Å. In the third H site, H(3) is bonded in a single-bond geometry to one N(3) atom. In the fourth H site, H(4,5) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(7,8) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(10,11,12) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(13,14,15) is bonded in a single-bond geometry to one C(13,14) atom. In the tenth H site, H(16,17) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(18) is bonded in a single-bond geometry to one C(18) atom. In the twelfth H site, H(19,20) is bonded in a single-bond geometry to one C(19) atom. In the thirteenth H site, H(21) is bonded in a single-bond geometry to one C(21) atom. In the fourteenth H site, H(22,23,24) is bonded in a single-bond geometry to one C(22,23) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Zn(1) and one C(4) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Zn(2) and one C(5) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Zn(3) and one C(6) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(6) atom. There are three inequivalent Br sites. In the first Br site, Br(3) is bonded in a single-bond geometry to one Zn(3) atom. In the second Br site, Br(1) is bonded in a single-bond geometry to one Zn(1) atom. In the third Br site, Br(2) is bonded in a single-bond geometry to one Zn(2) atom. Linkers: 6 C[C@H](NCc1ccncc1)C([O])=O. Metal clusters: 6 [Zn]. The MOF has largest included sphere 10.28 A, density 1.15 g/cm3, surface area 3931.65 m2/g, accessible volume 0.52 cm3/g