WCu2BC22H26(N3S)3 crystallizes in the hexagonal P6_3 space group. W(1) is bonded in a 8-coordinate geometry to one Cu(1), one Cu(2), one N(5), one N(7), one N(9), one S(1), one S(2), and one S(3) atom. The W(1)-Cu(1) bond length is 2.64 Å. The W(1)-Cu(2) bond length is 2.64 Å. The W(1)-N(5) bond length is 2.30 Å. The W(1)-N(7) bond length is 2.28 Å. The W(1)-N(9) bond length is 2.28 Å. The W(1)-S(1) bond length is 2.25 Å. The W(1)-S(2) bond length is 2.34 Å. The W(1)-S(3) bond length is 2.26 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one W(1), one N(1), one N(2), one S(1), and one S(2) atom. The Cu(1)-N(1) bond length is 1.88 Å. The Cu(1)-N(2) bond length is 2.30 Å. The Cu(1)-S(1) bond length is 2.21 Å. The Cu(1)-S(2) bond length is 2.26 Å. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one W(1), one C(1), one S(2), and one S(3) atom. The Cu(2)-C(1) bond length is 1.85 Å. The Cu(2)-S(2) bond length is 2.22 Å. The Cu(2)-S(3) bond length is 2.20 Å. B(1) is bonded in a tetrahedral geometry to one N(4), one N(6), one N(8), and one H(1) atom. The B(1)-N(4) bond length is 1.53 Å. The B(1)-N(6) bond length is 1.53 Å. The B(1)-N(8) bond length is 1.53 Å. The B(1)-H(1) bond length is 1.20 Å. There are twenty-two inequivalent C sites. In the first C site, C(14) is bonded in a 3-coordinate geometry to one C(13), one C(15), and one N(6) atom. The C(14)-C(13) bond length is 1.49 Å. The C(14)-C(15) bond length is 1.39 Å. The C(14)-N(6) bond length is 1.35 Å. In the second C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(16) atom. The C(15)-C(16) bond length is 1.40 Å. The C(15)-H(16) bond length is 1.08 Å. In the third C site, C(16) is bonded in a 3-coordinate geometry to one C(15), one C(17), and one N(7) atom. The C(16)-C(17) bond length is 1.49 Å. The C(16)-N(7) bond length is 1.36 Å. In the fourth C site, C(17) is bonded in a distorted trigonal non-coplanar geometry to one C(16), one H(17), one H(18), and one H(19) atom. The C(17)-H(17) bond length is 1.10 Å. The C(17)-H(18) bond length is 1.10 Å. The C(17)-H(19) bond length is 1.10 Å. In the fifth C site, C(18) is bonded in a distorted trigonal non-coplanar geometry to one C(19), one H(20), one H(21), and one H(22) atom. The C(18)-C(19) bond length is 1.49 Å. The C(18)-H(20) bond length is 1.10 Å. The C(18)-H(21) bond length is 1.09 Å. The C(18)-H(22) bond length is 1.10 Å. In the sixth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(18), one C(20), and one N(8) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-N(8) bond length is 1.35 Å. In the seventh C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(23) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-H(23) bond length is 1.08 Å. In the eighth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(20), one C(22), and one N(9) atom. The C(21)-C(22) bond length is 1.49 Å. The C(21)-N(9) bond length is 1.36 Å. In the ninth C site, C(22) is bonded in a distorted trigonal non-coplanar geometry to one C(21), one H(24), one H(25), and one H(26) atom. The C(22)-H(24) bond length is 1.10 Å. The C(22)-H(25) bond length is 1.10 Å. The C(22)-H(26) bond length is 1.10 Å. In the tenth C site, C(1) is bonded in a linear geometry to one Cu(2) and one N(1) atom. The C(1)-N(1) bond length is 1.17 Å. In the eleventh C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one N(2), and one H(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-N(2) bond length is 1.34 Å. The C(2)-H(2) bond length is 1.09 Å. In the twelfth C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(3) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(3) bond length is 1.09 Å. In the thirteenth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(7) bond length is 1.48 Å. In the fourteenth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(5)-H(4) bond length is 1.09 Å. In the fifteenth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(6)-N(2) bond length is 1.35 Å. The C(6)-H(5) bond length is 1.09 Å. In the sixteenth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(4) and two equivalent N(3) atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) C(7)-N(3) bond length. In the seventeenth C site, C(8) is bonded in a distorted trigonal non-coplanar geometry to one C(9), one H(6), one H(7), and one H(8) atom. The C(8)-C(9) bond length is 1.48 Å. The C(8)-H(6) bond length is 1.10 Å. The C(8)-H(7) bond length is 1.09 Å. The C(8)-H(8) bond length is 1.10 Å. In the eighteenth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(4) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-N(4) bond length is 1.35 Å. In the nineteenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(9) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-H(9) bond length is 1.08 Å. In the twentieth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one N(5) atom. The C(11)-C(12) bond length is 1.48 Å. The C(11)-N(5) bond length is 1.36 Å. In the twenty-first C site, C(12) is bonded in a distorted trigonal non-coplanar geometry to one C(11), one H(10), one H(11), and one H(12) atom. The C(12)-H(10) bond length is 1.10 Å. The C(12)-H(11) bond length is 1.09 Å. The C(12)-H(12) bond length is 1.10 Å. In the twenty-second C site, C(13) is bonded in a distorted trigonal non-coplanar geometry to one C(14), one H(13), one H(14), and one H(15) atom. The C(13)-H(13) bond length is 1.10 Å. The C(13)-H(14) bond length is 1.10 Å. The C(13)-H(15) bond length is 1.10 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Cu(1) and one C(1) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Cu(1), one C(2), and one C(6) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to two equivalent C(7) atoms. In the fourth N site, N(4) is bonded in a 2-coordinate geometry to one B(1), one C(9), and one N(5) atom. The N(4)-N(5) bond length is 1.37 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one W(1), one C(11), and one N(4) atom. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one B(1), one C(14), and one N(7) atom. The N(6)-N(7) bond length is 1.37 Å. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one W(1), one C(16), and one N(6) atom. In the eighth N site, N(8) is bonded in a 2-coordinate geometry to one B(1), one C(19), and one N(9) atom. The N(8)-N(9) bond length is 1.37 Å. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one W(1), one C(21), and one N(8) atom. There are twenty-six inequivalent H sites. In the first H site, H(20) is bonded in a single-bond geometry to one C(18) atom. In the second H site, H(21) is bonded in a single-bond geometry to one C(18) atom. In the third H site, H(22) is bonded in a single-bond geometry to one C(18) atom. In the fourth H site, H(1) is bonded in a single-bond geometry to one B(1) atom. In the fifth H site, H(23) is bonded in a single-bond geometry to one C(20) atom. In the sixth H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the seventh H site, H(24) is bonded in a single-bond geometry to one C(22) atom. In the eighth H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the ninth H site, H(25) is bonded in a single-bond geometry to one C(22) atom. In the tenth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the eleventh H site, H(26) is bonded in a single-bond geometry to one C(22) atom. In the twelfth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the thirteenth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the fourteenth H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the fifteenth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the sixteenth H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the seventeenth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the eighteenth H site, H(11) is bonded in a single-bond geometry to one C(12) atom. In the nineteenth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the twentieth H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the twenty-first H site, H(14) is bonded in a single-bond geometry to one C(13) atom. In the twenty-second H site, H(15) is bonded in a single-bond geometry to one C(13) atom. In the twenty-third H site, H(16) is bonded in a single-bond geometry to one C(15) atom. In the twenty-fourth H site, H(17) is bonded in a single-bond geometry to one C(17) atom. In the twenty-fifth H site, H(18) is bonded in a single-bond geometry to one C(17) atom. In the twenty-sixth H site, H(19) is bonded in a single-bond geometry to one C(17) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to one W(1) and one Cu(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one W(1), one Cu(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a 2-coordinate geometry to one W(1) and one Cu(2) atom. Linkers: 2 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 12 [Cu] ,6 [W]. The MOF has largest included sphere 6.97 A, density 1.41 g/cm3, surface area 3678.59 m2/g, accessible volume 0.35 cm3/g