Zn4C67N6H61O13(CH)3 crystallizes in the monoclinic P2_1/c space group. The structure consists of twelve 02329_fluka molecules inside a Zn4C67N6H61O13 framework. In each Zn4C67N6H61O13 framework, there are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(3), one O(11), one O(13), one O(2), one O(6), and one O(8) atom to form corner-sharing ZnNO5 octahedra. The Zn(1)-N(3) bond length is 2.11 Å. The Zn(1)-O(11) bond length is 2.10 Å. The Zn(1)-O(13) bond length is 2.13 Å. The Zn(1)-O(2) bond length is 2.19 Å. The Zn(1)-O(6) bond length is 2.10 Å. The Zn(1)-O(8) bond length is 2.11 Å. In the second Zn site, Zn(2) is bonded to one N(1), one O(1), one O(13), and one O(7) atom to form corner-sharing ZnNO3 tetrahedra. The corner-sharing octahedral tilt angles are 78°. The Zn(2)-N(1) bond length is 2.03 Å. The Zn(2)-O(1) bond length is 1.92 Å. The Zn(2)-O(13) bond length is 1.93 Å. The Zn(2)-O(7) bond length is 1.96 Å. In the third Zn site, Zn(3) is bonded in a 4-coordinate geometry to one N(2), one N(4), one O(3), and one O(4) atom. The Zn(3)-N(2) bond length is 2.11 Å. The Zn(3)-N(4) bond length is 2.06 Å. The Zn(3)-O(3) bond length is 1.94 Å. The Zn(3)-O(4) bond length is 1.95 Å. In the fourth Zn site, Zn(4) is bonded in a distorted rectangular see-saw-like geometry to one N(5), one N(6), one O(10), and one O(9) atom. The Zn(4)-N(5) bond length is 2.09 Å. The Zn(4)-N(6) bond length is 2.05 Å. The Zn(4)-O(10) bond length is 1.97 Å. The Zn(4)-O(9) bond length is 1.96 Å. There are sixty-seven inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.29 Å. In the second 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 1.39 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(8) bond length is 1.58 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one O(3) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-O(3) bond length is 1.34 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(12), one C(5), and one C(7) atom. The C(6)-C(12) bond length is 1.45 Å. The C(6)-C(7) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a tetrahedral geometry to one C(10), one C(11), one C(4), and one C(9) atom. The C(8)-C(10) bond length is 1.57 Å. The C(8)-C(11) bond length is 1.52 Å. The C(8)-C(9) bond length is 1.50 Å. In the ninth C site, C(9) is bonded in a trigonal non-coplanar geometry to one C(8); one H(3); and two equivalent H(4,5) atoms. The C(9)-H(3) bond length is 0.96 Å. Both C(9)-H(4,5) bond lengths are 0.96 Å. In the tenth C site, C(10) is bonded in a trigonal non-coplanar geometry to one C(8); one H(8); and two equivalent H(6,7) atoms. The C(10)-H(8) bond length is 0.96 Å. Both C(10)-H(6,7) bond lengths are 0.96 Å. In the eleventh C site, C(11) is bonded in a trigonal non-coplanar geometry to one C(8); one H(10); and two equivalent H(9,11) atoms. The C(11)-H(10) bond length is 0.96 Å. Both C(11)-H(9,11) bond lengths are 0.96 Å. In the twelfth C site, C(12) is bonded in a 2-coordinate geometry to one C(6), one N(2), and one H(12) atom. The C(12)-N(2) bond length is 1.29 Å. The C(12)-H(12) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one C(18), and one N(2) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(18) bond length is 1.39 Å. The C(13)-N(2) bond length is 1.40 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(13) atom. The C(14)-H(13) bond length is 0.93 Å. In the fifteenth C site, C(17) is bonded in a single-bond geometry to one C(18) and one H(16) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-H(16) bond length is 0.93 Å. In the sixteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(13), one C(17), and one N(4) atom. The C(18)-N(4) bond length is 1.42 Å. In the seventeenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(4), and one H(17) atom. The C(19)-C(20) bond length is 1.47 Å. The C(19)-N(4) bond length is 1.29 Å. The C(19)-H(17) bond length is 0.93 Å. In the eighteenth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(25) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-C(25) bond length is 1.39 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 O(4) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-O(4) bond length is 1.32 Å. In the twentieth C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(26) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-C(26) bond length is 1.57 Å. In the twenty-first C site, C(23) is bonded in a single-bond geometry to one C(22), one C(24), and one H(18) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(18) bond length is 0.93 Å. In the twenty-second C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(30) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-C(30) bond length is 1.51 Å. In the twenty-third C site, C(25) is bonded in a single-bond geometry to one C(20), one C(24), and one H(19) atom. The C(25)-H(19) bond length is 0.93 Å. In the twenty-fourth C site, C(26) is bonded in a tetrahedral geometry to one C(22), one C(27), one C(28), and one C(29) atom. The C(26)-C(27) bond length is 1.48 Å. The C(26)-C(28) bond length is 1.51 Å. The C(26)-C(29) bond length is 1.51 Å. In the twenty-fifth C site, C(27) is bonded in a trigonal non-coplanar geometry to one C(26); one H(22,26); and two equivalent H(20,21,28) atoms. The C(27)-H(22,26) bond length is 0.96 Å. Both C(27)-H(20,21,28) bond lengths are 0.96 Å. In the twenty-sixth C site, C(28) is bonded in a trigonal non-coplanar geometry to one C(26), one H(23), one H(24), and one H(25) atom. The C(28)-H(23) bond length is 0.96 Å. The C(28)-H(24) bond length is 0.96 Å. The C(28)-H(25) bond length is 0.96 Å. In the twenty-seventh C site, C(29) is bonded in a trigonal non-coplanar geometry to one C(26); one H(20,21,28); one H(22,26); and one H(27) atom. The C(29)-H(20,21,28) bond length is 0.96 Å. The C(29)-H(22,26) bond length is 0.96 Å. The C(29)-H(27) bond length is 0.96 Å. In the twenty-eighth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(5), and one O(6) atom. The C(30)-O(5) bond length is 1.26 Å. The C(30)-O(6) bond length is 1.27 Å. In the twenty-ninth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(7), and one O(8) atom. The C(31)-C(32) bond length is 1.51 Å. The C(31)-O(7) bond length is 1.30 Å. The C(31)-O(8) bond length is 1.25 Å. In the thirtieth C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(37) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-C(37) bond length is 1.39 Å. In the thirty-first C site, C(33) is bonded in a distorted single-bond geometry to one C(32), one C(34), and one H(29) atom. The C(33)-C(34) bond length is 1.39 Å. The C(33)-H(29) bond length is 0.93 Å. In the thirty-second C site, C(34) is bonded in a trigonal planar geometry to one C(33), one C(35), and one C(42) atom. The C(34)-C(35) bond length is 1.39 Å. The C(34)-C(42) bond length is 1.47 Å. In the thirty-third C site, C(35) is bonded in a distorted single-bond geometry to one C(34), one C(36), and one O(9) atom. The C(35)-C(36) bond length is 1.39 Å. The C(35)-O(9) bond length is 1.33 Å. In the thirty-fourth C site, C(36) is bonded in a trigonal planar geometry to one C(35), one C(37), and one C(38) atom. The C(36)-C(37) bond length is 1.39 Å. The C(36)-C(38) bond length is 1.57 Å. In the thirty-fifth C site, C(37) is bonded in a distorted single-bond geometry to one C(32), one C(36), and one H(30) atom. The C(37)-H(30) bond length is 0.93 Å. In the thirty-sixth C site, C(38) is bonded in a tetrahedral geometry to one C(36), one C(39), one C(40), and one C(41) atom. The C(38)-C(39) bond length is 1.55 Å. The C(38)-C(40) bond length is 1.53 Å. The C(38)-C(41) bond length is 1.54 Å. In the thirty-seventh C site, C(39) is bonded in a trigonal non-coplanar geometry to one C(38), one H(31), one H(32), and one H(33) atom. The C(39)-H(31) bond length is 0.96 Å. The C(39)-H(32) bond length is 0.96 Å. The C(39)-H(33) bond length is 0.96 Å. In the thirty-eighth C site, C(40) is bonded in a trigonal non-coplanar geometry to one C(38) and three equivalent H(34,35,36) atoms. All C(40)-H(34,35,36) bond lengths are 0.96 Å. In the thirty-ninth C site, C(41) is bonded in a trigonal non-coplanar geometry to one C(38); one H(38); and two equivalent H(37,39) atoms. The C(41)-H(38) bond length is 0.96 Å. Both C(41)-H(37,39) bond lengths are 0.96 Å. In the fortieth C site, C(42) is bonded in a 2-coordinate geometry to one C(34), one N(5), and one H(40) atom. The C(42)-N(5) bond length is 1.30 Å. The C(42)-H(40) bond length is 0.93 Å. In the forty-first C site, C(43) is bonded in a distorted trigonal planar geometry to one C(44), one C(48), and one N(5) atom. The C(43)-C(44) bond length is 1.39 Å. The C(43)-C(48) bond length is 1.39 Å. The C(43)-N(5) bond length is 1.41 Å. In the forty-second C site, C(44) is bonded in a single-bond geometry to one C(43) and one H(41) atom. The C(44)-H(41) bond length is 0.93 Å. In the forty-third C site, C(46) is bonded in a distorted single-bond geometry to one C(47) and one H(43) atom. The C(46)-C(47) bond length is 1.39 Å. The C(46)-H(43) bond length is 0.93 Å. In the forty-fourth C site, C(47) is bonded in a distorted trigonal planar geometry to one C(46), one C(48), and one H(44) atom. The C(47)-C(48) bond length is 1.39 Å. The C(47)-H(44) bond length is 0.93 Å. In the forty-fifth C site, C(48) is bonded in a distorted trigonal planar geometry to one C(43), one C(47), and one N(6) atom. The C(48)-N(6) bond length is 1.43 Å. In the forty-sixth C site, C(49) is bonded in a distorted bent 120 degrees geometry to one C(50), one N(6), and one H(45) atom. The C(49)-C(50) bond length is 1.45 Å. The C(49)-N(6) bond length is 1.30 Å. The C(49)-H(45) bond length is 0.93 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 1.39 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 O(10) atom. The C(51)-C(52) bond length is 1.39 Å. The C(51)-O(10) bond length is 1.31 Å. In the forty-ninth C site, C(52) is bonded in a trigonal planar geometry to one C(51), one C(53), and one C(56) atom. The C(52)-C(53) bond length is 1.39 Å. The C(52)-C(56) bond length is 1.57 Å. In the fiftieth C site, C(53) is bonded in a distorted single-bond geometry to one C(52), one C(54), and one H(46) atom. The C(53)-C(54) bond length is 1.39 Å. The C(53)-H(46) bond length is 0.93 Å. In the fifty-first C site, C(54) is bonded in a trigonal planar geometry to one C(53), one C(55), and one C(60) atom. The C(54)-C(55) bond length is 1.39 Å. The C(54)-C(60) bond length is 1.51 Å. In the fifty-second C site, C(55) is bonded in a distorted single-bond geometry to one C(50), one C(54), and one H(47) atom. The C(55)-H(47) bond length is 0.93 Å. In the fifty-third C site, C(56) is bonded in a tetrahedral geometry to one C(52), one C(57), one C(58), and one C(59) atom. The C(56)-C(57) bond length is 1.51 Å. The C(56)-C(58) bond length is 1.55 Å. The C(56)-C(59) bond length is 1.53 Å. In the fifty-fourth C site, C(57) is bonded in a trigonal non-coplanar geometry to one C(56); one H(49); and two equivalent H(48,50,52,53) atoms. The C(57)-H(49) bond length is 0.96 Å. Both C(57)-H(48,50,52,53) bond lengths are 0.96 Å. In the fifty-fifth C site, C(58) is bonded in a trigonal non-coplanar geometry to one C(56); one H(51,54,55,56); and two equivalent H(48,50,52,53) atoms. The C(58)-H(51,54,55,56) bond length is 0.96 Å. Both C(58)-H(48,50,52,53) bond lengths are 0.96 Å. In the fifty-sixth C site, C(60) is bonded in a distorted bent 120 degrees geometry to one C(54), one O(11), and one O(12) atom. The C(60)-O(11) bond length is 1.23 Å. The C(60)-O(12) bond length is 1.29 Å. In the fifty-seventh C site, C(59) is bonded in a trigonal non-coplanar geometry to one C(56) and three equivalent H(51,54,55,56) atoms. All C(59)-H(51,54,55,56) bond lengths are 0.96 Å. In the fifty-eighth C site, C(61) is bonded in a 3-coordinate geometry to one C(62), one N(1), and one H(57) atom. The C(61)-C(62) bond length is 1.39 Å. The C(61)-N(1) bond length is 1.39 Å. The C(61)-H(57) bond length is 0.93 Å. In the fifty-ninth C site, C(62) is bonded in a single-bond geometry to one C(61), one C(63), and one H(58) atom. The C(62)-C(63) bond length is 1.39 Å. The C(62)-H(58) bond length is 0.93 Å. In the sixtieth C site, C(63) is bonded in a trigonal planar geometry to one C(62), one C(64), and one C(66) atom. The C(63)-C(64) bond length is 1.39 Å. The C(63)-C(66) bond length is 1.53 Å. In the sixty-first C site, C(64) is bonded in a distorted single-bond geometry to one C(63) and one H(59) atom. The C(64)-H(59) bond length is 0.93 Å. In the sixty-second C site, C(66) is bonded in a trigonal planar geometry to one C(63), one C(67), and one C(70) atom. The C(66)-C(67) bond length is 1.39 Å. The C(66)-C(70) bond length is 1.39 Å. In the sixty-third C site, C(65) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(60) atom. The C(65)-N(1) bond length is 1.39 Å. The C(65)-H(60) bond length is 0.93 Å. In the sixty-fourth C site, C(67) is bonded in a distorted single-bond geometry to one C(66), one C(68), and one H(61) atom. The C(67)-C(68) bond length is 1.39 Å. The C(67)-H(61) bond length is 0.93 Å. In the sixty-fifth C site, C(68) is bonded in a distorted trigonal planar geometry to one C(67), one N(3), and one H(62) atom. The C(68)-N(3) bond length is 1.39 Å. The C(68)-H(62) bond length is 0.93 Å. In the sixty-sixth C site, C(69) is bonded in a distorted trigonal planar geometry to one C(70), one N(3), and one H(63) atom. The C(69)-C(70) bond length is 1.39 Å. The C(69)-N(3) bond length is 1.39 Å. The C(69)-H(63) bond length is 0.93 Å. In the sixty-seventh C site, C(70) is bonded in a distorted single-bond geometry to one C(66), one C(69), and one H(64) atom. The C(70)-H(64) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(2), one C(61), and one C(65) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(3), one C(12), and one C(13) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(1), one C(68), and one C(69) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(3), one C(18), and one C(19) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Zn(4), one C(42), and one C(43) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Zn(4), one C(48), and one C(49) atom. There are forty-six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4,5) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(6,7) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(9,11) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(16) is bonded in a single-bond geometry to one C(17) atom. In the twelfth H site, H(17) is bonded in a single-bond geometry to one C(19) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(25) atom. In the fifteenth H site, H(20,21,28) is bonded in a single-bond geometry to one C(27) atom. In the sixteenth H site, H(22,26) is bonded in a single-bond geometry to one C(27) atom. In the seventeenth H site, H(23) is bonded in a single-bond geometry to one C(28) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one C(28) atom. In the nineteenth H site, H(29) is bonded in a single-bond geometry to one C(33) atom. In the twentieth H site, H(30) is bonded in a single-bond geometry to one C(37) atom. In the twenty-first H site, H(31) is bonded in a single-bond geometry to one C(39) atom. In the twenty-second H site, H(32) is bonded in a single-bond geometry to one C(39) atom. In the twenty-third H site, H(33) is bonded in a single-bond geometry to one C(39) atom. In the twenty-fourth H site, H(34,35,36) is bonded in a single-bond geometry to one C(40) atom. In the twenty-fifth H site, H(37,39) is bonded in a single-bond geometry to one C(41) atom. In the twenty-sixth H site, H(38) is bonded in a single-bond geometry to one C(41) atom. In the twenty-seventh H site, H(40) is bonded in a single-bond geometry to one C(42) atom. In the twenty-eighth H site, H(41) is bonded in a single-bond geometry to one C(44) atom. In the twenty-ninth H site, H(43) is bonded in a single-bond geometry to one C(46) atom. In the thirtieth H site, H(44) is bonded in a single-bond geometry to one C(47) atom. In the thirty-first H site, H(45) is bonded in a single-bond geometry to one C(49) atom. In the thirty-second H site, H(46) is bonded in a single-bond geometry to one C(53) atom. In the thirty-third H site, H(47) is bonded in a single-bond geometry to one C(55) atom. In the thirty-fourth H site, H(48,50,52,53) is bonded in a single-bond geometry to one C(57) atom. In the thirty-fifth H site, H(51,54,55,56) is bonded in a single-bond geometry to one C(58) atom. In the thirty-sixth H site, H(57) is bonded in a single-bond geometry to one C(61) atom. In the thirty-seventh H site, H(58) is bonded in a single-bond geometry to one C(62) atom. In the thirty-eighth H site, H(60) is bonded in a single-bond geometry to one C(65) atom. In the thirty-ninth H site, H(62) is bonded in a single-bond geometry to one C(68) atom. In the fortieth H site, H(63) is bonded in a single-bond geometry to one C(69) atom. In the forty-first H site, H(64) is bonded in a single-bond geometry to one C(70) atom. In the forty-second H site, H(61) is bonded in a single-bond geometry to one C(67) atom. In the forty-third H site, H(59) is bonded in a single-bond geometry to one C(64) atom. In the forty-fourth H site, H(25) is bonded in a single-bond geometry to one C(28) atom. In the forty-fifth H site, H(27) is bonded in a single-bond geometry to one C(29) atom. In the forty-sixth H site, H(49) is bonded in a single-bond geometry to one C(57) atom. There are thirteen 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(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(21) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(30) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(30) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(31) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(31) atom. In the ninth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one C(51) atom. In the tenth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one C(35) atom. In the eleventh O site, O(13) is bonded in a water-like geometry to one Zn(1) and one Zn(2) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(60) atom. In the thirteenth O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(60) atom. Linkers: 8 CC(C)(C)c1cc(C([O])=O)cc2c1O[Zn]13Oc4c(cc(C([O])=O)cc4C(C)(C)C)[CH]N1c1ccccc1N3[CH]2 ,4 c1cc(-c2ccncc2)ccn1. Metal clusters: 4 [O][C]O[Zn]12(O[C]=O)O[C]O[Zn](O[C]O1)O2. The MOF has largest included sphere 10.29 A, density 0.96 g/cm3, surface area 4546.77 m2/g, accessible volume 0.59 cm3/g