CuC16PH13S(NO3)2 crystallizes in the monoclinic C2 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one N(1), one N(2), two equivalent O(1), and two equivalent O(6) atoms to form distorted CuN2O4 octahedra that share corners with two equivalent P(1)CO3 tetrahedra. The Cu(1)-N(1) bond length is 2.00 Å. The Cu(1)-N(2) bond length is 1.99 Å. Both Cu(1)-O(1) bond lengths are 2.60 Å. Both Cu(1)-O(6) bond lengths are 2.01 Å. In the second Cu site, Cu(2) is bonded to one N(3), one N(4), two equivalent O(2), and two equivalent O(5) atoms to form distorted CuN2O4 octahedra that share corners with two equivalent P(1)CO3 tetrahedra. The Cu(2)-N(3) bond length is 1.99 Å. The Cu(2)-N(4) bond length is 2.01 Å. Both Cu(2)-O(2) bond lengths are 2.61 Å. Both Cu(2)-O(5) bond lengths are 1.96 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one S(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-S(1) bond length is 1.78 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(2) bond length is 1.09 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one H(3) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-H(3) bond length is 1.09 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one P(1) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-P(1) bond length is 1.80 Å. In the fifth 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 sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(5) atom. The C(6)-H(5) bond length is 1.09 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one N(1), and one H(6) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-N(1) bond length is 1.35 Å. The C(7)-H(6) bond length is 1.09 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(7) atom. The C(8)-C(9) bond length is 1.40 Å. The C(8)-H(7) bond length is 1.09 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(8) atoms. The C(9)-C(10) bond length is 1.48 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(9) and two equivalent C(11) atoms. Both C(10)-C(11) bond lengths are 1.40 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(8) atom. The C(11)-H(8) bond length is 1.09 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one N(2) and one H(9) atom. The C(12)-N(2) bond length is 1.35 Å. The C(12)-H(9) bond length is 1.09 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(3), and one H(10) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-N(3) bond length is 1.35 Å. The C(13)-H(10) bond length is 1.09 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(11) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-H(11) bond length is 1.09 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(16) and two equivalent C(14) atoms. The C(15)-C(16) bond length is 1.47 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15) and two equivalent C(17) atoms. Both C(16)-C(17) bond lengths are 1.40 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(12) atom. The C(17)-H(12) bond length is 1.09 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(13) atom. The C(18)-N(4) bond length is 1.35 Å. The C(18)-H(13) bond length is 1.09 Å. P(1) is bonded to one C(4), one O(4), one O(5), and one O(6) atom to form PCO3 tetrahedra that share  a cornercorner with one Cu(1)N2O4 octahedra and  a cornercorner with one Cu(2)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. The P(1)-O(4) bond length is 1.63 Å. The P(1)-O(5) bond length is 1.51 Å. The P(1)-O(6) bond length is 1.52 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent C(7) atoms. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent C(12) atoms. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(2) and two equivalent C(13) atoms. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(2) and two equivalent C(18) atoms. There are thirteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. The H(1)-O(4) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(17) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(18) atom. S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one O(1), one O(2), and one O(3) atom. The S(1)-O(1) bond length is 1.47 Å. The S(1)-O(2) bond length is 1.48 Å. The S(1)-O(3) bond length is 1.47 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cu(1) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Cu(2) and one S(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cu(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. Linkers: 2 [O]P(=O)(O)c1ccc(S([O])([O])[O])cc1. Metal clusters: 2 [Cu]. The MOF has largest included sphere 2.57 A, density 1.79 g/cm3, surface area 3941.36 m2/g, accessible volume 0.15 cm3/g