Zn6C107H72(N2O3)10(CH)16 crystallizes in the monoclinic C2/c space group. The structure consists of sixty-four 02329_fluka molecules inside a Zn6C107H72(N2O3)10 framework. In the Zn6C107H72(N2O3)10 framework, there are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted trigonal non-coplanar geometry to one N(3), one N(7), and one O(3) atom. The Zn(1)-N(3) bond length is 2.02 Å. The Zn(1)-N(7) bond length is 1.91 Å. The Zn(1)-O(3) bond length is 2.10 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(2), one N(4), one O(4), and one O(8) atom. The Zn(2)-N(2) bond length is 1.95 Å. The Zn(2)-N(4) bond length is 1.97 Å. The Zn(2)-O(4) bond length is 1.97 Å. The Zn(2)-O(8) bond length is 1.96 Å. In the third Zn site, Zn(3) is bonded in a distorted tetrahedral geometry to one N(1), one N(9), one O(5), and one O(6) atom. The Zn(3)-N(1) bond length is 2.01 Å. The Zn(3)-N(9) bond length is 2.00 Å. The Zn(3)-O(5) bond length is 2.01 Å. The Zn(3)-O(6) bond length is 1.99 Å. There are fifty-four inequivalent C sites. In the first C site, C(61) is bonded in a trigonal planar geometry to one C(26), one C(50), and one C(9) atom. The C(61)-C(26) bond length is 1.42 Å. The C(61)-C(50) bond length is 1.46 Å. The C(61)-C(9) bond length is 1.41 Å. In the second C site, C(62) is bonded in a distorted single-bond geometry to one C(25), one C(8), and one H(27) atom. The C(62)-C(25) bond length is 1.45 Å. The C(62)-C(8) bond length is 1.36 Å. The C(62)-H(27) bond length is 0.93 Å. In the third C site, C(1) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(35) atom. The C(1)-C(12) bond length is 1.42 Å. The C(1)-C(13) bond length is 1.37 Å. The C(1)-C(35) bond length is 1.53 Å. In the fourth C site, C(3) is bonded in a distorted trigonal planar geometry to one C(25), one C(43), and one C(60) atom. The C(3)-C(25) bond length is 1.42 Å. The C(3)-C(43) bond length is 1.45 Å. The C(3)-C(60) bond length is 1.40 Å. In the fifth C site, C(4) is bonded in a trigonal planar geometry to one N(1), one N(4), and one N(6) atom. The C(4)-N(1) bond length is 1.38 Å. The C(4)-N(4) bond length is 1.29 Å. The C(4)-N(6) bond length is 1.35 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(26), one C(35), and one C(55) atom. The C(6)-C(26) bond length is 1.37 Å. The C(6)-C(35) bond length is 1.52 Å. The C(6)-C(55) bond length is 1.43 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(12), and one O(3) atom. The C(7)-C(8) bond length is 1.50 Å. The C(7)-O(12) bond length is 1.27 Å. The C(7)-O(3) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(19), one C(62), and one C(7) atom. The C(8)-C(19) bond length is 1.43 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(17), one C(61), and one H(33) atom. The C(9)-C(17) bond length is 1.42 Å. The C(9)-H(33) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(16), one C(22), and one C(30) atom. The C(10)-C(16) bond length is 1.37 Å. The C(10)-C(22) bond length is 1.43 Å. The C(10)-C(30) bond length is 1.40 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(16) and one H(39) atom. The C(11)-C(16) bond length is 1.41 Å. The C(11)-H(39) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(1), one C(57), and one O(11) atom. The C(12)-C(57) bond length is 1.41 Å. The C(12)-O(11) bond length is 1.36 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(1), one C(49), and one C(51) atom. The C(13)-C(49) bond length is 1.45 Å. The C(13)-C(51) bond length is 1.39 Å. In the fourteenth C site, C(14) is bonded in a water-like geometry to two equivalent C(56) and two equivalent H(16) atoms. Both C(14)-C(56) bond lengths are 1.52 Å. Both C(14)-H(16) bond lengths are 0.97 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(30), one C(39), and one O(10) atom. The C(15)-C(30) bond length is 1.35 Å. The C(15)-C(39) bond length is 1.42 Å. The C(15)-O(10) bond length is 1.39 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(42) atom. The C(16)-C(42) bond length is 1.45 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(29), one C(55), and one C(9) atom. The C(17)-C(29) bond length is 1.40 Å. The C(17)-C(55) bond length is 1.42 Å. In the eighteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(60), one C(8), and one O(14) atom. The C(19)-C(60) bond length is 1.36 Å. The C(19)-O(14) bond length is 1.35 Å. In the nineteenth C site, C(20) is bonded in a bent 120 degrees geometry to one C(57), one O(1), and one O(6) atom. The C(20)-C(57) bond length is 1.49 Å. The C(20)-O(1) bond length is 1.24 Å. The C(20)-O(6) bond length is 1.29 Å. In the twentieth C site, C(21) is bonded in a distorted single-bond geometry to one C(49), one C(57), and one H(40) atom. The C(21)-C(49) bond length is 1.43 Å. The C(21)-C(57) bond length is 1.37 Å. The C(21)-H(40) bond length is 0.93 Å. In the twenty-first C site, C(22) is bonded in a single-bond geometry to one C(10) and one H(20) atom. The C(22)-H(20) bond length is 0.93 Å. In the twenty-second C site, C(23) is bonded in a distorted single-bond geometry to one C(33), one C(56), and one O(15) atom. The C(23)-C(33) bond length is 1.42 Å. The C(23)-C(56) bond length is 1.41 Å. The C(23)-O(15) bond length is 1.35 Å. In the twenty-third C site, C(24) is bonded in a distorted single-bond geometry to one C(38) and one H(42) atom. The C(24)-C(38) bond length is 1.35 Å. The C(24)-H(42) bond length is 0.93 Å. In the twenty-fourth C site, C(25) is bonded in a trigonal planar geometry to one C(3), one C(38), and one C(62) atom. The C(25)-C(38) bond length is 1.39 Å. In the twenty-fifth C site, C(26) is bonded in a distorted single-bond geometry to one C(6), one C(61), and one O(7) atom. The C(26)-O(7) bond length is 1.37 Å. In the twenty-sixth C site, C(27) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(8) atom. The C(27)-N(1) bond length is 1.36 Å. The C(27)-N(3) bond length is 1.31 Å. The C(27)-N(8) bond length is 1.36 Å. In the twenty-seventh C site, C(29) is bonded in a distorted single-bond geometry to one C(17) and one H(35) atom. The C(29)-H(35) bond length is 0.93 Å. In the twenty-eighth C site, C(30) is bonded in a trigonal planar geometry to one C(10), one C(15), and one C(47) atom. The C(30)-C(47) bond length is 1.55 Å. In the twenty-ninth C site, C(32) is bonded in a distorted single-bond geometry to one C(52) and one H(19) atom. The C(32)-C(52) bond length is 1.35 Å. The C(32)-H(19) bond length is 0.93 Å. In the thirtieth C site, C(33) is bonded in a trigonal planar geometry to one C(23), one C(37), and one C(48) atom. The C(33)-C(37) bond length is 1.45 Å. The C(33)-C(48) bond length is 1.39 Å. In the thirty-first C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(39), one O(4), and one O(9) atom. The C(34)-C(39) bond length is 1.46 Å. The C(34)-O(4) bond length is 1.29 Å. The C(34)-O(9) bond length is 1.24 Å. In the thirty-second C site, C(35) is bonded in a water-like geometry to one C(1), one C(6), one H(14), and one H(25) atom. The C(35)-H(14) bond length is 0.97 Å. The C(35)-H(25) bond length is 0.97 Å. In the thirty-third C site, C(36) is bonded in a trigonal planar geometry to one N(2), one N(5), and one N(9) atom. The C(36)-N(2) bond length is 1.30 Å. The C(36)-N(5) bond length is 1.36 Å. The C(36)-N(9) bond length is 1.39 Å. In the thirty-fourth C site, C(37) is bonded in a bent 120 degrees geometry to one C(33), one O(13), and one O(5) atom. The C(37)-O(13) bond length is 1.24 Å. The C(37)-O(5) bond length is 1.30 Å. In the thirty-fifth C site, C(38) is bonded in a distorted trigonal planar geometry to one C(24), one C(25), and one H(9) atom. The C(38)-H(9) bond length is 0.93 Å. In the thirty-sixth C site, C(39) is bonded in a trigonal planar geometry to one C(15), one C(34), and one C(42) atom. The C(39)-C(42) bond length is 1.33 Å. In the thirty-seventh C site, C(40) is bonded in a trigonal planar geometry to one C(41), one C(44), and one C(48) atom. The C(40)-C(41) bond length is 1.46 Å. The C(40)-C(44) bond length is 1.39 Å. The C(40)-C(48) bond length is 1.42 Å. In the thirty-eighth C site, C(41) is bonded in a trigonal planar geometry to one C(40), one C(54), and one C(56) atom. The C(41)-C(54) bond length is 1.46 Å. The C(41)-C(56) bond length is 1.37 Å. In the thirty-ninth C site, C(42) is bonded in a distorted single-bond geometry to one C(16), one C(39), and one H(22) atom. The C(42)-H(22) bond length is 0.93 Å. In the fortieth C site, C(43) is bonded in a distorted single-bond geometry to one C(3) and one H(26) atom. The C(43)-H(26) bond length is 0.93 Å. In the forty-first C site, C(44) is bonded in a distorted single-bond geometry to one C(40) and one H(2) atom. The C(44)-H(2) bond length is 0.93 Å. In the forty-second C site, C(47) is bonded in a water-like geometry to one C(30), one C(60), one H(10), and one H(28) atom. The C(47)-C(60) bond length is 1.48 Å. The C(47)-H(10) bond length is 0.97 Å. The C(47)-H(28) bond length is 0.97 Å. In the forty-third C site, C(48) is bonded in a distorted single-bond geometry to one C(33), one C(40), and one H(30) atom. The C(48)-H(30) bond length is 0.93 Å. In the forty-fourth C site, C(49) is bonded in a trigonal planar geometry to one C(13), one C(21), and one C(52) atom. The C(49)-C(52) bond length is 1.41 Å. In the forty-fifth C site, C(50) is bonded in a distorted bent 120 degrees geometry to one C(61), one O(2), and one O(8) atom. The C(50)-O(2) bond length is 1.24 Å. The C(50)-O(8) bond length is 1.28 Å. In the forty-sixth C site, C(51) is bonded in a distorted single-bond geometry to one C(13) and one H(21) atom. The C(51)-H(21) bond length is 0.93 Å. In the forty-seventh C site, C(52) is bonded in a distorted trigonal planar geometry to one C(32), one C(49), and one H(11) atom. The C(52)-H(11) bond length is 0.93 Å. In the forty-eighth C site, C(54) is bonded in a distorted single-bond geometry to one C(41) and one H(8) atom. The C(54)-H(8) bond length is 0.93 Å. In the forty-ninth C site, C(55) is bonded in a trigonal planar geometry to one C(17), one C(59), and one C(6) atom. The C(55)-C(59) bond length is 1.42 Å. In the fiftieth C site, C(56) is bonded in a trigonal planar geometry to one C(14), one C(23), and one C(41) atom. In the fifty-first C site, C(57) is bonded in a trigonal planar geometry to one C(12), one C(20), and one C(21) atom. In the fifty-second C site, C(58) is bonded in a trigonal planar geometry to one N(10), one N(7), and one N(9) atom. The C(58)-N(10) bond length is 1.37 Å. The C(58)-N(7) bond length is 1.31 Å. The C(58)-N(9) bond length is 1.34 Å. In the fifty-third C site, C(59) is bonded in a distorted single-bond geometry to one C(55) and one H(44) atom. The C(59)-H(44) bond length is 0.93 Å. In the fifty-fourth C site, C(60) is bonded in a trigonal planar geometry to one C(19), one C(3), and one C(47) atom. There are ten inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(3), one C(27), and one C(4) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(36) atom. In the third N site, N(3) is bonded in a 2-coordinate geometry to one Zn(1) and one C(27) atom. In the fourth N site, N(4) is bonded in a 2-coordinate geometry to one Zn(2) and one C(4) atom. In the fifth N site, N(5) is bonded in a distorted tetrahedral geometry to one C(36), one H(15), one H(32), and one H(37) atom. The N(5)-H(15) bond length is 0.89 Å. The N(5)-H(32) bond length is 0.89 Å. The N(5)-H(37) bond length is 0.89 Å. In the sixth N site, N(6) is bonded in a distorted trigonal non-coplanar geometry to one C(4), one H(31), and one H(43) atom. The N(6)-H(31) bond length is 0.89 Å. The N(6)-H(43) bond length is 0.89 Å. In the seventh N site, N(7) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(58) atom. In the eighth N site, N(8) is bonded in a distorted trigonal non-coplanar geometry to one C(27), one H(17), and one H(29) atom. The N(8)-H(17) bond length is 0.89 Å. The N(8)-H(29) bond length is 0.89 Å. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Zn(3), one C(36), and one C(58) atom. In the tenth N site, N(10) is bonded in a trigonal non-coplanar geometry to one C(58), one H(13), and one H(34) atom. The N(10)-H(13) bond length is 0.89 Å. The N(10)-H(34) bond length is 0.89 Å. There are thirty-six inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(44) atom. In the second H site, H(3) is bonded in a single-bond geometry to one O(7) atom. The H(3)-O(7) bond length is 0.82 Å. In the third H site, H(7) is bonded in a single-bond geometry to one O(10) atom. The H(7)-O(10) bond length is 0.82 Å. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(54) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(38) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(47) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(52) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one N(10) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(35) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one N(5) atom. In the eleventh H site, H(16) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(17) is bonded in a single-bond geometry to one N(8) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one O(15) atom. The H(18)-O(15) bond length is 0.82 Å. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(32) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one C(22) atom. In the sixteenth H site, H(21) is bonded in a single-bond geometry to one C(51) atom. In the seventeenth H site, H(22) is bonded in a single-bond geometry to one C(42) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one O(14) atom. The H(24)-O(14) bond length is 0.82 Å. In the nineteenth H site, H(25) is bonded in a single-bond geometry to one C(35) atom. In the twentieth H site, H(26) is bonded in a single-bond geometry to one C(43) atom. In the twenty-first H site, H(27) is bonded in a single-bond geometry to one C(62) atom. In the twenty-second H site, H(28) is bonded in a single-bond geometry to one C(47) atom. In the twenty-third H site, H(29) is bonded in a single-bond geometry to one N(8) atom. In the twenty-fourth H site, H(30) is bonded in a single-bond geometry to one C(48) atom. In the twenty-fifth H site, H(31) is bonded in a single-bond geometry to one N(6) atom. In the twenty-sixth H site, H(32) is bonded in a single-bond geometry to one N(5) atom. In the twenty-seventh H site, H(33) is bonded in a single-bond geometry to one C(9) atom. In the twenty-eighth H site, H(34) is bonded in a single-bond geometry to one N(10) atom. In the twenty-ninth H site, H(35) is bonded in a single-bond geometry to one C(29) atom. In the thirtieth H site, H(37) is bonded in a single-bond geometry to one N(5) atom. In the thirty-first H site, H(39) is bonded in a single-bond geometry to one C(11) atom. In the thirty-second H site, H(40) is bonded in a single-bond geometry to one C(21) atom. In the thirty-third H site, H(41) is bonded in a single-bond geometry to one O(11) atom. The H(41)-O(11) bond length is 0.82 Å. In the thirty-fourth H site, H(42) is bonded in a single-bond geometry to one C(24) atom. In the thirty-fifth H site, H(43) is bonded in a single-bond geometry to one N(6) atom. In the thirty-sixth H site, H(44) is bonded in a single-bond geometry to one C(59) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(20) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(50) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(34) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Zn(3) and one C(37) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Zn(3) and one C(20) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one C(26) and one H(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(50) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one C(34) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one C(15) and one H(7) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one C(12) and one H(41) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(7) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one C(37) atom. In the fourteenth O site, O(14) is bonded in a water-like geometry to one C(19) and one H(24) atom. In the fifteenth O site, O(15) is bonded in a water-like geometry to one C(23) and one H(18) atom. Linkers: 2 O=C(c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)[O])O[Zn](n1c([NH3])nnc1N)(n1c(N)nnc1N)OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)[O] ,1 NC1=[N]=C(N=N1)[NH3] ,1 NC1=N[N]C(=N1)[NH3] ,6 [O]C(=O)c1cc2ccccc2c(Cc2c(O)c(C([O])=O)cc3ccccc23)c1O ,1 NC1=[N]=C(N=N1)N ,1 NC1=NN=C(N)[N]1. Metal clusters: 4 O=[C]O[Zn]1N=N[Zn](O[C]=O)(O[C]=O)N=N1 ,2 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 10.62 A, density 0.84 g/cm3, surface area 4464.42 m2/g, accessible volume 0.80 cm3/g