Zn6C61H33(N2O3)6(CH)5(C3H2)2 crystallizes in the monoclinic P2_1 space group. The structure consists of ten 02329_fluka molecules and two 2,3-dimethyl-1,3-butadiene molecules inside a Zn6C61H33(N2O3)6 framework. In each Zn6C61H33(N2O3)6 framework, there are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one N(4), one O(16), one O(17), one O(3), and one O(4) atom. The Zn(1)-N(4) bond length is 2.09 Å. The Zn(1)-O(16) bond length is 2.03 Å. The Zn(1)-O(17) bond length is 2.41 Å. The Zn(1)-O(3) bond length is 2.06 Å. The Zn(1)-O(4) bond length is 2.23 Å. In the second Zn site, Zn(2) is bonded to one N(3), one O(1), one O(4), one O(5), and one O(6) atom to form distorted corner-sharing ZnNO4 trigonal bipyramids. The Zn(2)-N(3) bond length is 2.16 Å. The Zn(2)-O(1) bond length is 1.92 Å. The Zn(2)-O(4) bond length is 2.13 Å. The Zn(2)-O(5) bond length is 2.43 Å. The Zn(2)-O(6) bond length is 2.07 Å. In the third Zn site, Zn(3) is bonded to one N(7), one O(2), one O(5), one O(7), and one O(8) atom to form corner-sharing ZnNO4 trigonal bipyramids. The Zn(3)-N(7) bond length is 2.11 Å. The Zn(3)-O(2) bond length is 2.02 Å. The Zn(3)-O(5) bond length is 1.95 Å. The Zn(3)-O(7) bond length is 2.00 Å. The Zn(3)-O(8) bond length is 2.01 Å. In the fourth Zn site, Zn(4) is bonded to one N(8), one O(13), one O(14), one O(17), and one O(18) atom to form corner-sharing ZnNO4 square pyramids. The Zn(4)-N(8) bond length is 2.11 Å. The Zn(4)-O(13) bond length is 1.95 Å. The Zn(4)-O(14) bond length is 2.02 Å. The Zn(4)-O(17) bond length is 1.97 Å. The Zn(4)-O(18) bond length is 2.02 Å. In the fifth Zn site, Zn(5) is bonded to one N(11), one O(10), one O(12), one O(14), and one O(15) atom to form distorted corner-sharing ZnNO4 trigonal bipyramids. The Zn(5)-N(11) bond length is 2.11 Å. The Zn(5)-O(10) bond length is 2.03 Å. The Zn(5)-O(12) bond length is 1.95 Å. The Zn(5)-O(14) bond length is 2.25 Å. The Zn(5)-O(15) bond length is 2.15 Å. In the sixth Zn site, Zn(6) is bonded in a 5-coordinate geometry to one N(12), one O(10), one O(11), one O(8), and one O(9) atom. The Zn(6)-N(12) bond length is 2.02 Å. The Zn(6)-O(10) bond length is 2.26 Å. The Zn(6)-O(11) bond length is 2.07 Å. The Zn(6)-O(8) bond length is 2.43 Å. The Zn(6)-O(9) bond length is 2.01 Å. There are sixty-one inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(1) atom. The C(1)-C(2) bond length is 1.43 Å. The C(1)-C(6) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(13), and one C(3) atom. The C(2)-C(13) bond length is 1.47 Å. The C(2)-C(3) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one O(1) atom. The C(3)-O(1) bond length is 1.25 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(3) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one N(1) atom. The C(6)-N(1) bond length is 1.39 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(9) and one O(2) atom. The C(7)-C(9) bond length is 1.42 Å. The C(7)-O(2) bond length is 1.29 Å. In the seventh C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(7) atom. The C(9)-C(10) bond length is 1.45 Å. The C(9)-C(14) bond length is 1.44 Å. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(12), one C(9), and one H(5) atom. The C(10)-C(12) bond length is 1.41 Å. The C(10)-H(5) bond length is 0.93 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(12) and one H(6) atom. The C(11)-C(12) bond length is 1.42 Å. The C(11)-H(6) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(10), one C(11), and one N(2) atom. The C(12)-N(2) bond length is 1.39 Å. In the eleventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(13)-O(3) bond length is 1.30 Å. The C(13)-O(4) bond length is 1.31 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(14)-O(5) bond length is 1.29 Å. The C(14)-O(6) bond length is 1.27 Å. In the thirteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(16), one N(3), and one H(7) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-N(3) bond length is 1.39 Å. The C(15)-H(7) bond length is 0.93 Å. In the fourteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one H(8) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-H(8) bond length is 0.93 Å. In the fifteenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(22) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(22) bond length is 1.49 Å. In the sixteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one H(9) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(9) bond length is 0.93 Å. In the seventeenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(18), one N(3), and one H(10) atom. The C(19)-N(3) bond length is 1.39 Å. The C(19)-H(10) bond length is 0.93 Å. In the eighteenth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(21), one N(4), and one H(11) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-N(4) bond length is 1.39 Å. The C(20)-H(11) bond length is 0.93 Å. In the nineteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(20), one C(22), and one H(12) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-H(12) bond length is 0.93 Å. In the twentieth C site, C(22) is bonded in a trigonal planar geometry to one C(17), one C(21), and one C(23) atom. The C(22)-C(23) bond length is 1.39 Å. In the twenty-first C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(13) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(13) bond length is 0.93 Å. In the twenty-second C site, C(24) is bonded in a distorted trigonal planar geometry to one C(23), one N(4), and one H(14) atom. The C(24)-N(4) bond length is 1.39 Å. The C(24)-H(14) bond length is 0.93 Å. In the twenty-third C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(27), one O(8), and one O(9) atom. The C(25)-C(27) bond length is 1.52 Å. The C(25)-O(8) bond length is 1.28 Å. The C(25)-O(9) bond length is 1.24 Å. In the twenty-fourth C site, C(26) is bonded in a distorted single-bond geometry to one C(27) and one O(7) atom. The C(26)-C(27) bond length is 1.41 Å. The C(26)-O(7) bond length is 1.33 Å. In the twenty-fifth C site, C(27) is bonded in a trigonal planar geometry to one C(25), one C(26), and one C(28) atom. The C(27)-C(28) bond length is 1.41 Å. In the twenty-sixth C site, C(28) is bonded in a distorted single-bond geometry to one C(27), one C(29), and one H(15) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-H(15) bond length is 0.93 Å. In the twenty-seventh C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(30), and one N(6) atom. The C(29)-C(30) bond length is 1.40 Å. The C(29)-N(6) bond length is 1.42 Å. In the twenty-eighth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(29), one C(31), and one H(16) atom. The C(30)-C(31) bond length is 1.36 Å. The C(30)-H(16) bond length is 0.93 Å. In the twenty-ninth C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(17) atom. The C(31)-H(17) bond length is 0.93 Å. In the thirtieth C site, C(32) is bonded in a bent 120 degrees geometry to one C(33), one O(10), and one O(11) atom. The C(32)-C(33) bond length is 1.47 Å. The C(32)-O(10) bond length is 1.29 Å. The C(32)-O(11) bond length is 1.25 Å. In the thirty-first C site, C(33) is bonded in a trigonal planar geometry to one C(32), one C(34), and one C(38) atom. The C(33)-C(34) bond length is 1.37 Å. The C(33)-C(38) bond length is 1.47 Å. In the thirty-second C site, C(34) is bonded in a distorted single-bond geometry to one C(33), one C(35), and one H(18) atom. The C(34)-C(35) bond length is 1.40 Å. The C(34)-H(18) bond length is 0.93 Å. In the thirty-third C site, C(35) is bonded in a trigonal planar geometry to one C(34), one C(36), and one N(5) atom. The C(35)-C(36) bond length is 1.39 Å. The C(35)-N(5) bond length is 1.35 Å. In the thirty-fourth C site, C(36) is bonded in a distorted single-bond geometry to one C(35) and one H(19) atom. The C(36)-H(19) bond length is 0.93 Å. In the thirty-fifth C site, C(38) is bonded in a single-bond geometry to one C(33) and one O(12) atom. The C(38)-O(12) bond length is 1.27 Å. In the thirty-sixth C site, C(39) is bonded in a distorted single-bond geometry to one C(40), one C(48), and one H(21) atom. The C(39)-C(40) bond length is 1.33 Å. The C(39)-C(48) bond length is 1.27 Å. The C(39)-H(21) bond length is 0.93 Å. In the thirty-seventh C site, C(40) is bonded in a distorted trigonal planar geometry to one C(39), one N(7), and one H(22) atom. The C(40)-N(7) bond length is 1.31 Å. The C(40)-H(22) bond length is 0.93 Å. In the thirty-eighth C site, C(41) is bonded in a distorted trigonal planar geometry to one C(47), one N(7), and one H(23) atom. The C(41)-C(47) bond length is 1.28 Å. The C(41)-N(7) bond length is 1.27 Å. The C(41)-H(23) bond length is 0.93 Å. In the thirty-ninth C site, C(42) is bonded in a distorted single-bond geometry to one C(43), one C(44), and one H(24) atom. The C(42)-C(43) bond length is 1.38 Å. The C(42)-C(44) bond length is 1.46 Å. The C(42)-H(24) bond length is 0.93 Å. In the fortieth C site, C(43) is bonded in a distorted trigonal planar geometry to one C(42), one N(8), and one H(25) atom. The C(43)-N(8) bond length is 1.39 Å. The C(43)-H(25) bond length is 0.93 Å. In the forty-first C site, C(44) is bonded in a trigonal planar geometry to one C(42), one C(45), and one C(48) atom. The C(44)-C(45) bond length is 1.37 Å. The C(44)-C(48) bond length is 1.49 Å. In the forty-second C site, C(45) is bonded in a distorted single-bond geometry to one C(44), one C(46), and one H(26) atom. The C(45)-C(46) bond length is 1.34 Å. The C(45)-H(26) bond length is 0.93 Å. In the forty-third C site, C(46) is bonded in a distorted trigonal planar geometry to one C(45), one N(8), and one H(27) atom. The C(46)-N(8) bond length is 1.32 Å. The C(46)-H(27) bond length is 0.93 Å. In the forty-fourth C site, C(47) is bonded in a distorted single-bond geometry to one C(41), one C(48), and one H(28) atom. The C(47)-C(48) bond length is 1.46 Å. The C(47)-H(28) bond length is 0.93 Å. In the forty-fifth C site, C(48) is bonded in a trigonal planar geometry to one C(39), one C(44), and one C(47) atom. In the forty-sixth C site, C(49) is bonded in a distorted bent 120 degrees geometry to one C(50), one O(16), and one O(17) atom. The C(49)-C(50) bond length is 1.50 Å. The C(49)-O(16) bond length is 1.24 Å. The C(49)-O(17) bond length is 1.27 Å. In the forty-seventh C site, C(50) is bonded in a trigonal planar geometry to one C(49), one C(51), and one C(55) atom. The C(50)-C(51) bond length is 1.39 Å. The C(50)-C(55) bond length is 1.36 Å. In the forty-eighth C site, C(51) is bonded in a distorted single-bond geometry to one C(50), one C(52), and one H(29) atom. The C(51)-C(52) bond length is 1.40 Å. The C(51)-H(29) bond length is 0.93 Å. In the forty-ninth C site, C(52) is bonded in a distorted trigonal planar geometry to one C(51), one C(53), and one N(10) atom. The C(52)-C(53) bond length is 1.38 Å. The C(52)-N(10) bond length is 1.42 Å. In the fiftieth C site, C(53) is bonded in a distorted single-bond geometry to one C(52) and one H(30) atom. The C(53)-H(30) bond length is 0.93 Å. In the fifty-first C site, C(55) is bonded in a distorted single-bond geometry to one C(50) and one O(18) atom. The C(55)-O(18) bond length is 1.31 Å. In the fifty-second C site, C(56) is bonded in a bent 120 degrees geometry to one C(57), one O(14), and one O(15) atom. The C(56)-C(57) bond length is 1.52 Å. The C(56)-O(14) bond length is 1.29 Å. The C(56)-O(15) bond length is 1.22 Å. In the fifty-third C site, C(57) is bonded in a trigonal planar geometry to one C(56), one C(58), and one C(62) atom. The C(57)-C(58) bond length is 1.39 Å. The C(57)-C(62) bond length is 1.38 Å. In the fifty-fourth C site, C(58) is bonded in a distorted single-bond geometry to one C(57) and one O(13) atom. The C(58)-O(13) bond length is 1.36 Å. In the fifty-fifth C site, C(60) is bonded in a distorted single-bond geometry to one C(61) and one H(33) atom. The C(60)-C(61) bond length is 1.38 Å. The C(60)-H(33) bond length is 0.93 Å. In the fifty-sixth C site, C(61) is bonded in a distorted trigonal planar geometry to one C(60), one C(62), and one N(9) atom. The C(61)-C(62) bond length is 1.36 Å. The C(61)-N(9) bond length is 1.45 Å. In the fifty-seventh C site, C(62) is bonded in a distorted single-bond geometry to one C(57), one C(61), and one H(34) atom. The C(62)-H(34) bond length is 0.93 Å. In the fifty-eighth C site, C(63) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(35) atom. The C(63)-N(11) bond length is 1.34 Å. The C(63)-H(35) bond length is 0.93 Å. In the fifty-ninth C site, C(67) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(38) atom. The C(67)-N(11) bond length is 1.31 Å. The C(67)-H(38) bond length is 0.93 Å. In the sixtieth C site, C(68) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(39) atom. The C(68)-N(12) bond length is 1.29 Å. The C(68)-H(39) bond length is 0.93 Å. In the sixty-first C site, C(72) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(42) atom. The C(72)-N(12) bond length is 1.36 Å. The C(72)-H(42) bond length is 0.93 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(6) and one N(5) atom. The N(1)-N(5) bond length is 1.20 Å. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one C(12) and one N(6) atom. The N(2)-N(6) bond length is 1.26 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(2), one C(15), and one C(19) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(1), one C(20), and one C(24) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(35) and one N(1) atom. In the sixth N site, N(6) is bonded in a bent 120 degrees geometry to one C(29) and one N(2) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Zn(3), one C(40), and one C(41) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Zn(4), one C(43), and one C(46) atom. In the ninth N site, N(9) is bonded in a bent 120 degrees geometry to one C(61) and one N(10) atom. The N(9)-N(10) bond length is 1.23 Å. In the tenth N site, N(10) is bonded in a distorted water-like geometry to one C(52) and one N(9) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Zn(5), one C(63), and one C(67) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Zn(6), one C(68), and one C(72) atom. There are thirty-three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(28) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(30) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one C(31) atom. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one C(34) atom. In the seventeenth H site, H(19) is bonded in a single-bond geometry to one C(36) atom. In the eighteenth H site, H(21) is bonded in a single-bond geometry to one C(39) atom. In the nineteenth H site, H(22) is bonded in a single-bond geometry to one C(40) atom. In the twentieth H site, H(23) is bonded in a single-bond geometry to one C(41) atom. In the twenty-first H site, H(24) is bonded in a single-bond geometry to one C(42) atom. In the twenty-second H site, H(25) is bonded in a single-bond geometry to one C(43) atom. In the twenty-third H site, H(26) is bonded in a single-bond geometry to one C(45) atom. In the twenty-fourth H site, H(27) is bonded in a single-bond geometry to one C(46) atom. In the twenty-fifth H site, H(28) is bonded in a single-bond geometry to one C(47) atom. In the twenty-sixth H site, H(29) is bonded in a single-bond geometry to one C(51) atom. In the twenty-seventh H site, H(30) is bonded in a single-bond geometry to one C(53) atom. In the twenty-eighth H site, H(33) is bonded in a single-bond geometry to one C(60) atom. In the twenty-ninth H site, H(34) is bonded in a single-bond geometry to one C(62) atom. In the thirtieth H site, H(35) is bonded in a single-bond geometry to one C(63) atom. In the thirty-first H site, H(38) is bonded in a single-bond geometry to one C(67) atom. In the thirty-second H site, H(39) is bonded in a single-bond geometry to one C(68) atom. In the thirty-third H site, H(42) is bonded in a single-bond geometry to one C(72) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(7) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Zn(1) and one C(13) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(2), and one C(13) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Zn(2), one Zn(3), and one C(14) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Zn(2) and one C(14) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(26) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Zn(3), one Zn(6), and one C(25) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Zn(6) and one C(25) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Zn(5), one Zn(6), and one C(32) atom. In the eleventh O site, O(11) is bonded in an L-shaped geometry to one Zn(6) and one C(32) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(38) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(58) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Zn(4), one Zn(5), and one C(56) atom. In the fifteenth O site, O(15) is bonded in a distorted L-shaped geometry to one Zn(5) and one C(56) atom. In the sixteenth O site, O(16) is bonded in a water-like geometry to one Zn(1) and one C(49) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(4), and one C(49) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(55) atom. Linkers: 4 [O]C(=O)c1cc([N][N]c2ccc([O])c(C([O])=O)c2)ccc1[O] ,6 c1cc(-c2ccncc2)ccn1 ,1 [O]C(=O)C1=CC([N]/N=C2\C=CC(=O)C(C([O])=O)=C2)=C[CH]C1=O ,1 [O]C(=O)[C]1C=C([N]/N=C2\C=CC(=O)C(C([O])=O)=C2)C=CC1=O. Metal clusters: 2 [O][Zn]1O[C]O[Zn]O[C]O[Zn]([O])([O])O[C]O[Zn]([O])O[C]O[Zn]O[C]O[Zn]([O])([O])O[C]O1. The MOF has largest included sphere 7.72 A, density 1.20 g/cm3, surface area 4109.45 m2/g, accessible volume 0.46 cm3/g