| Identification code | Cm_mnt_beta |
| Empirical formula | C28CmN14Na5S8 |
| Formula weight | 1147.85 |
| Temperature/K | 100.00 |
| Crystal system | monoclinic |
| Space group | P21/n |
| a/Å | 13.7182(5) |
| b/Å | 18.3443(7) |
| c/Å | 17.4906(6) |
| α/° | 90 |
| β/° | 92.4140(10) |
| γ/° | 90 |
| Volume/Å3 | 4397.6(3) |
| Z | 4 |
| ρcalcg/cm3 | 1.734 |
| μ/mm‑1 | 2.322 |
| F(000) | 2180.0 |
| Crystal size/mm3 | 0.172 × 0.161 × 0.072 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 3.698 to 66.466 |
| Index ranges | -21 ≤ h ≤ 21, -28 ≤ k ≤ 28, -26 ≤ l ≤ 26 |
| Reflections collected | 95942 |
| Independent reflections | 16847 [Rint = 0.0572, Rsigma = 0.0416] |
| Data/restraints/parameters | 16847/0/505 |
| Goodness-of-fit on F2 | 1.069 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0390, wR2 = 0.0817 |
| Final R indexes [all data] | R1 = 0.0552, wR2 = 0.0878 |
| Largest diff. peak/hole / e Å-3 | 1.80/-1.40 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Cm1 | 1486.8(2) | 1934.2(2) | 7455.6(2) | 15.80(3) |
| S3 | 3093.8(6) | 2185.0(5) | 6524.8(5) | 19.85(16) |
| S1 | 4235.1(6) | 5735.2(5) | 6645.9(5) | 19.50(16) |
| S8 | 10190.0(7) | 1419.8(5) | 6221.6(5) | 20.81(16) |
| S4 | 2161.5(7) | 544.9(5) | 6963.9(6) | 25.20(19) |
| S5 | 12715.0(7) | 8325.2(5) | 7102.6(6) | 23.50(18) |
| S7 | 10709.0(7) | 3147.5(5) | 6558.2(5) | 21.62(16) |
| S2 | 5127.6(7) | 7454.7(5) | 6713.2(6) | 26.61(19) |
| S6 | 12093.7(9) | 6740.3(7) | 6326.7(7) | 37.5(3) |
| Na3 | 6263.7(10) | 1881.5(8) | 4484.0(8) | 17.5(3) |
| Na2 | 7047.3(11) | 4099.5(8) | 4818.2(9) | 24.2(3) |
| Na1 | 8345.2(11) | 7629.2(9) | 4733.4(9) | 25.2(3) |
| Na5 | 8415.0(13) | 5325.7(11) | 3012.5(10) | 34.4(4) |
| Na4 | 9440.5(16) | 10257.5(10) | 7131.5(11) | 41.3(5) |
| N1 | 6180(3) | 5051.9(19) | 5444(2) | 29.3(7) |
| C6 | 3086(3) | 689.9(19) | 6338(2) | 20.2(6) |
| C8 | 3448(3) | 50(2) | 5978(2) | 23.9(7) |
| C1 | 5271(2) | 6034.6(19) | 6194(2) | 19.1(6) |
| C2 | 5614(3) | 6735(2) | 6221(2) | 20.4(6) |
| N2 | 7168(3) | 7020(2) | 5487(2) | 32.4(8) |
| C14 | 9362(3) | 2129.1(19) | 6054(2) | 20.3(6) |
| N4 | 3693(3) | -487(2) | 5707(2) | 35.5(8) |
| C3 | 5784(3) | 5495(2) | 5773(2) | 21.0(6) |
| C9 | 11587(3) | 8148(2) | 6658(2) | 21.0(6) |
| N7 | 8311(3) | 3816.9(19) | 5786(2) | 32.9(8) |
| N3 | 4887(3) | 1483(2) | 5252(3) | 43.1(10) |
| C5 | 3464(3) | 1357(2) | 6162(2) | 19.8(6) |
| N5 | 10339(3) | 9207(2) | 6645(2) | 36.1(8) |
| C7 | 4250(3) | 1405(2) | 5646(2) | 27.9(8) |
| C4 | 6481(3) | 6893(2) | 5812(2) | 23.6(7) |
| C13 | 9589(2) | 2845.5(18) | 6186(2) | 17.9(6) |
| N9 | 5903(3) | 3145(2) | 5357(2) | 41.5(9) |
| N8 | 7700(3) | 1809(2) | 5393(3) | 38.1(9) |
| N6 | 9662(3) | 7347(2) | 5629(2) | 34.7(8) |
| C11 | 10886(3) | 8733(2) | 6639(2) | 25.2(7) |
| C17 | 5325(4) | 3400(2) | 5737(3) | 37.7(10) |
| N12 | 8060(3) | 8767(3) | 5459(3) | 45.7(10) |
| C10 | 11345(3) | 7500(2) | 6325(2) | 21.9(7) |
| C12 | 10400(3) | 7422(2) | 5945(2) | 27.3(8) |
| C15 | 8880(3) | 3383(2) | 5965(2) | 24.4(7) |
| N11 | 8243(4) | 5224(3) | 4432(4) | 66.1(16) |
| C16 | 8437(3) | 1954(2) | 5694(2) | 27.0(7) |
| C23 | 8332(3) | 9330(3) | 5303(3) | 35.7(10) |
| C24 | 8654(4) | 10049(3) | 5078(3) | 42.8(11) |
| C18 | 4568(5) | 3731(3) | 6188(3) | 49.3(14) |
| C21 | 8533(5) | 5385(3) | 5021(5) | 65(2) |
| N10 | 10037(7) | 4980(7) | 2478(5) | 147(4) |
| N13 | 8431(5) | 9320(4) | 7629(4) | 95(2) |
| N14 | 7881(6) | 10969(4) | 7228(4) | 89(2) |
| C19 | 10519(7) | 5133(7) | 1903(5) | 105(3) |
| C20 | 11098(6) | 5316(8) | 1245(6) | 133(5) |
| C27 | 7167(10) | 11348(6) | 7245(6) | 121(4) |
| C25 | 7950(6) | 8810(5) | 7539(4) | 78(2) |
| C22 | 8851(7) | 5577(4) | 5816(6) | 106(4) |
| C26 | 7378(13) | 8157(9) | 7383(8) | 212(10) |
| C28 | 6049(17) | 11708(10) | 7289(8) | 264(13) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Cm1 | 16.56(5) | 14.18(5) | 16.85(5) | 0.29(4) | 3.04(3) | -0.81(4) |
| S3 | 19.1(4) | 17.2(3) | 23.6(4) | 0.2(3) | 5.4(3) | -2.5(3) |
| S1 | 18.7(4) | 17.6(4) | 22.6(4) | -3.2(3) | 5.4(3) | -0.4(3) |
| S8 | 20.4(4) | 15.4(3) | 26.4(4) | -2.4(3) | -1.7(3) | 0.2(3) |
| S4 | 26.7(4) | 15.8(4) | 34.1(5) | -1.5(3) | 13.7(4) | -1.4(3) |
| S5 | 18.2(4) | 18.8(4) | 33.0(5) | 4.8(3) | -4.7(3) | -0.6(3) |
| S7 | 22.7(4) | 15.4(4) | 26.4(4) | 1.4(3) | -3.5(3) | -4.0(3) |
| S2 | 26.9(4) | 19.0(4) | 35.0(5) | -3.7(4) | 13.9(4) | -2.8(3) |
| S6 | 43.1(6) | 37.3(6) | 30.6(5) | -17.3(4) | -14.8(5) | 16.9(5) |
| Na3 | 13.7(6) | 23.1(7) | 16.0(6) | -1.4(5) | 2.0(5) | 2.3(5) |
| Na2 | 24.4(7) | 21.6(7) | 26.6(8) | -2.0(6) | -0.1(6) | 5.0(6) |
| Na1 | 19.6(7) | 34.3(8) | 21.9(7) | 4.1(6) | 1.1(5) | -3.1(6) |
| Na5 | 31.1(9) | 47.6(11) | 24.8(8) | -14.5(7) | 5.1(7) | -15.2(8) |
| Na4 | 57.2(12) | 27.2(9) | 38.7(11) | 4.1(8) | -7.2(9) | -8.1(9) |
| N1 | 28.8(17) | 26.3(16) | 33.4(18) | -2.5(14) | 9.2(14) | 3.5(14) |
| C6 | 18.5(15) | 21.1(16) | 21.2(16) | -1.9(12) | 2.8(12) | -0.4(12) |
| C8 | 23.2(17) | 24.6(17) | 24.3(18) | -1.8(14) | 4.8(13) | 0.5(14) |
| C1 | 17.3(14) | 21.2(15) | 19.1(15) | -2.1(12) | 3.2(12) | 2.7(12) |
| C2 | 16.6(14) | 22.0(15) | 23.0(17) | 0.8(12) | 5.3(12) | 1.0(12) |
| N2 | 27.6(17) | 35.3(19) | 35.0(19) | 0.4(15) | 9.0(14) | -1.9(15) |
| C14 | 20.3(15) | 14.6(13) | 26.0(17) | 1.1(12) | -0.7(13) | -1.3(12) |
| N4 | 34.6(19) | 29.3(18) | 44(2) | -6.5(16) | 15.2(16) | 2.7(15) |
| C3 | 19.3(15) | 22.8(16) | 21.1(16) | -1.5(13) | 3.1(12) | -0.9(13) |
| C9 | 17.2(14) | 25.5(17) | 20.3(16) | 2.7(13) | 1.3(12) | 0.3(13) |
| N7 | 34.6(19) | 21.6(16) | 42(2) | 1.3(14) | -7.8(16) | 4.0(14) |
| N3 | 46(2) | 31.0(19) | 55(3) | -1.5(18) | 29(2) | 0.6(18) |
| C5 | 18.6(15) | 22.4(16) | 18.6(16) | -1.1(12) | 3.4(12) | 1.2(13) |
| N5 | 23.6(16) | 31.1(18) | 53(2) | -2.9(17) | -7.8(16) | 1.7(15) |
| C7 | 28.6(19) | 23.1(17) | 33(2) | 0.0(15) | 11.4(16) | 1.7(15) |
| C4 | 23.5(16) | 23.8(16) | 23.6(17) | -0.2(14) | 3.0(13) | 0.9(14) |
| C13 | 19.3(15) | 15.5(13) | 18.9(15) | -0.1(11) | 0.5(12) | -0.5(12) |
| N9 | 46(2) | 43(2) | 35(2) | 9.2(18) | -3.2(18) | -10.1(19) |
| N8 | 29.9(18) | 26.7(18) | 57(3) | -3.9(16) | -10.4(17) | -0.8(14) |
| N6 | 31.0(18) | 39(2) | 33(2) | -1.0(16) | -10.1(15) | -1.8(16) |
| C11 | 20.8(16) | 28.1(18) | 26.2(19) | 1.4(14) | -4.2(13) | -2.9(14) |
| C17 | 55(3) | 26(2) | 31(2) | 4.8(17) | -4(2) | -16(2) |
| N12 | 50(3) | 42(2) | 45(3) | -2.3(19) | -1(2) | 5(2) |
| C10 | 21.0(16) | 26.3(17) | 18.0(16) | -1.3(13) | -3.0(12) | 1.3(14) |
| C12 | 29.9(19) | 31.3(19) | 20.3(17) | -1.4(14) | -3.0(14) | 1.4(16) |
| C15 | 29.5(18) | 18.0(16) | 25.2(18) | 0.6(13) | -5.3(14) | -1.3(14) |
| N11 | 57(3) | 32(2) | 111(5) | 5(3) | 20(3) | -10(2) |
| C16 | 26.7(18) | 19.7(16) | 34(2) | -0.1(15) | -3.4(15) | 0.5(15) |
| C23 | 30(2) | 38(2) | 39(2) | -11.9(19) | -2.7(17) | 5.8(18) |
| C24 | 42(3) | 36(2) | 49(3) | -8(2) | -8(2) | 0(2) |
| C18 | 71(4) | 33(2) | 45(3) | -8(2) | 19(3) | -19(3) |
| C21 | 52(4) | 19(2) | 123(7) | 7(3) | -3(4) | -8(2) |
| N10 | 109(7) | 264(14) | 64(5) | -44(7) | -39(5) | -12(8) |
| N13 | 94(5) | 96(5) | 97(6) | -15(4) | 24(4) | -41(4) |
| N14 | 87(5) | 82(5) | 97(5) | 19(4) | 1(4) | 3(4) |
| C19 | 89(6) | 165(10) | 59(5) | 23(6) | -28(5) | -16(7) |
| C20 | 56(5) | 250(14) | 93(7) | 101(8) | 23(4) | 19(7) |
| C27 | 159(11) | 115(9) | 90(7) | 24(6) | 9(7) | 63(8) |
| C25 | 87(6) | 86(6) | 62(4) | -1(4) | 7(4) | -36(5) |
| C22 | 132(8) | 29(3) | 151(9) | -6(4) | -84(7) | 5(4) |
| C26 | 280(19) | 226(16) | 135(11) | -83(11) | 72(12) | -206(15) |
| C28 | 450(30) | 216(17) | 117(11) | -29(11) | -79(15) | 250(20) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Cm1 | S3 | 2.8327(9) | Na1 | N6 | 2.397(4) | |
| Cm1 | S11 | 2.9017(8) | Na1 | N12 | 2.483(5) | |
| Cm1 | S82 | 2.8965(9) | Na5 | N11 | 2.510(7) | |
| Cm1 | S4 | 2.8564(9) | Na5 | N10 | 2.531(10) | |
| Cm1 | S53 | 2.8698(9) | Na4 | N5 | 2.459(4) | |
| Cm1 | S72 | 2.9007(9) | Na4 | N13 | 2.395(7) | |
| Cm1 | S21 | 2.8637(9) | Na4 | N14 | 2.518(8) | |
| Cm1 | S63 | 2.8470(11) | N1 | C3 | 1.146(5) | |
| Cm1 | Na14 | 3.9278(15) | C6 | C8 | 1.430(5) | |
| S3 | Na14 | 2.9138(18) | C6 | C5 | 1.370(5) | |
| S3 | C5 | 1.731(4) | C8 | N4 | 1.150(5) | |
| S1 | Na24 | 3.0601(18) | C1 | C2 | 1.369(5) | |
| S1 | Na43 | 2.884(2) | C1 | C3 | 1.436(5) | |
| S1 | C1 | 1.743(4) | C2 | C4 | 1.442(5) | |
| S8 | Na15 | 3.1866(18) | N2 | C4 | 1.146(5) | |
| S8 | Na46 | 2.877(2) | C14 | C13 | 1.368(5) | |
| S8 | C14 | 1.744(4) | C14 | C16 | 1.429(5) | |
| S4 | Na57 | 2.9336(19) | C9 | C11 | 1.440(5) | |
| S4 | C6 | 1.730(4) | C9 | C10 | 1.360(5) | |
| S5 | Na35 | 3.1835(17) | N7 | C15 | 1.148(5) | |
| S5 | Na58 | 3.074(2) | N3 | C7 | 1.144(5) | |
| S5 | C9 | 1.733(4) | C5 | C7 | 1.437(5) | |
| S7 | Na15 | 3.0107(19) | N5 | C11 | 1.149(5) | |
| S7 | Na55 | 3.127(2) | C13 | C15 | 1.427(5) | |
| S7 | C13 | 1.735(4) | N9 | C17 | 1.154(7) | |
| S2 | Na34 | 3.0290(18) | N8 | C16 | 1.150(5) | |
| S2 | C2 | 1.726(4) | N6 | C12 | 1.142(5) | |
| S6 | Na25 | 2.8232(19) | C17 | C18 | 1.463(8) | |
| S6 | C10 | 1.731(4) | N12 | C23 | 1.135(7) | |
| Na3 | N49 | 2.581(4) | C10 | C12 | 1.438(5) | |
| Na3 | N3 | 2.474(4) | N11 | C21 | 1.127(9) | |
| Na3 | N9 | 2.831(5) | C23 | C24 | 1.450(7) | |
| Na3 | N8 | 2.483(4) | C21 | C22 | 1.482(12) | |
| Na2 | N1 | 2.403(4) | N10 | C19 | 1.257(12) | |
| Na2 | N7 | 2.427(4) | N13 | C25 | 1.152(9) | |
| Na2 | N9 | 2.558(4) | N14 | C27 | 1.201(12) | |
| Na2 | N11 | 2.739(5) | C19 | C20 | 1.466(12) | |
| Na2 | C21 | 3.127(6) | C27 | C28 | 1.67(2) | |
| Na1 | N2 | 2.402(4) | C25 | C26 | 1.451(12) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| S3 | Cm1 | S11 | 136.55(3) | N9 | Na2 | C21 | 151.8(2) | |
| S3 | Cm1 | S82 | 95.34(3) | N11 | Na2 | S14 | 92.76(16) | |
| S3 | Cm1 | S4 | 72.66(3) | N11 | Na2 | S67 | 87.93(14) | |
| S3 | Cm1 | S53 | 73.32(3) | N11 | Na2 | C21 | 20.83(19) | |
| S3 | Cm1 | S72 | 80.90(3) | S34 | Na1 | Cm14 | 46.02(3) | |
| S3 | Cm1 | S21 | 151.02(3) | S34 | Na1 | S87 | 87.83(5) | |
| S3 | Cm1 | S63 | 85.75(3) | S34 | Na1 | S77 | 77.78(5) | |
| S3 | Cm1 | Na14 | 47.75(3) | S87 | Na1 | Cm14 | 46.62(3) | |
| S11 | Cm1 | Na14 | 135.88(3) | S77 | Na1 | Cm14 | 47.17(3) | |
| S82 | Cm1 | S11 | 86.77(3) | S77 | Na1 | S87 | 64.18(4) | |
| S82 | Cm1 | S72 | 69.29(2) | N2 | Na1 | Cm14 | 134.26(11) | |
| S82 | Cm1 | Na14 | 53.10(3) | N2 | Na1 | S34 | 91.09(11) | |
| S4 | Cm1 | S11 | 66.98(3) | N2 | Na1 | S87 | 174.50(12) | |
| S4 | Cm1 | S82 | 71.44(3) | N2 | Na1 | S77 | 120.83(11) | |
| S4 | Cm1 | S53 | 138.56(3) | N2 | Na1 | N12 | 89.22(15) | |
| S4 | Cm1 | S72 | 129.66(3) | N6 | Na1 | Cm14 | 127.42(11) | |
| S4 | Cm1 | S21 | 135.86(3) | N6 | Na1 | S34 | 170.66(12) | |
| S4 | Cm1 | Na14 | 81.69(3) | N6 | Na1 | S87 | 89.23(11) | |
| S53 | Cm1 | S11 | 131.54(3) | N6 | Na1 | S77 | 92.96(11) | |
| S53 | Cm1 | S82 | 134.89(3) | N6 | Na1 | N2 | 92.66(15) | |
| S53 | Cm1 | S72 | 65.86(3) | N6 | Na1 | N12 | 88.73(15) | |
| S53 | Cm1 | Na14 | 92.51(3) | N12 | Na1 | Cm14 | 110.13(12) | |
| S72 | Cm1 | S11 | 138.46(3) | N12 | Na1 | S34 | 99.88(12) | |
| S72 | Cm1 | Na14 | 49.57(3) | N12 | Na1 | S87 | 85.65(12) | |
| S21 | Cm1 | S11 | 71.87(3) | N12 | Na1 | S77 | 149.75(13) | |
| S21 | Cm1 | S82 | 91.32(3) | S413 | Na5 | S514 | 87.28(6) | |
| S21 | Cm1 | S53 | 82.03(3) | S413 | Na5 | S77 | 147.89(8) | |
| S21 | Cm1 | S72 | 75.18(3) | S514 | Na5 | S77 | 60.77(4) | |
| S21 | Cm1 | Na14 | 120.35(3) | N11 | Na5 | S413 | 120.07(14) | |
| S63 | Cm1 | S11 | 74.83(3) | N11 | Na5 | S514 | 122.09(14) | |
| S63 | Cm1 | S82 | 153.63(3) | N11 | Na5 | S77 | 83.10(13) | |
| S63 | Cm1 | S4 | 83.89(4) | N11 | Na5 | N10 | 117.9(2) | |
| S63 | Cm1 | S53 | 70.64(3) | N10 | Na5 | S413 | 97.7(2) | |
| S63 | Cm1 | S72 | 136.48(3) | N10 | Na5 | S514 | 105.7(3) | |
| S63 | Cm1 | S21 | 100.43(4) | N10 | Na5 | S77 | 88.7(3) | |
| S63 | Cm1 | Na14 | 133.50(3) | S815 | Na4 | S110 | 87.49(6) | |
| Cm1 | S3 | Na14 | 86.23(4) | N5 | Na4 | S110 | 100.69(11) | |
| C5 | S3 | Cm1 | 108.41(12) | N5 | Na4 | S815 | 101.16(12) | |
| C5 | S3 | Na14 | 91.46(13) | N5 | Na4 | N14 | 150.4(2) | |
| Cm15 | S1 | Na24 | 100.42(4) | N13 | Na4 | S110 | 107.7(2) | |
| Na43 | S1 | Cm15 | 92.72(5) | N13 | Na4 | S815 | 163.6(2) | |
| Na43 | S1 | Na24 | 166.59(6) | N13 | Na4 | N5 | 82.5(2) | |
| C1 | S1 | Cm15 | 108.05(12) | N13 | Na4 | N14 | 80.9(3) | |
| C1 | S1 | Na24 | 92.30(13) | N14 | Na4 | S110 | 107.67(19) | |
| C1 | S1 | Na43 | 86.09(13) | N14 | Na4 | S815 | 88.68(17) | |
| Cm16 | S8 | Na17 | 80.28(4) | C3 | N1 | Na2 | 177.0(3) | |
| Na48 | S8 | Cm16 | 92.97(5) | C8 | C6 | S4 | 115.4(3) | |
| Na48 | S8 | Na17 | 160.71(6) | C5 | C6 | S4 | 125.1(3) | |
| C14 | S8 | Cm16 | 104.94(12) | C5 | C6 | C8 | 119.5(3) | |
| C14 | S8 | Na17 | 85.65(13) | N4 | C8 | C6 | 175.9(4) | |
| C14 | S8 | Na48 | 113.61(13) | C2 | C1 | S1 | 124.5(3) | |
| Cm1 | S4 | Na59 | 119.10(5) | C2 | C1 | C3 | 119.3(3) | |
| C6 | S4 | Cm1 | 107.99(12) | C3 | C1 | S1 | 116.2(3) | |
| C6 | S4 | Na59 | 93.03(13) | C1 | C2 | S2 | 126.5(3) | |
| Cm110 | S5 | Na37 | 87.25(4) | C1 | C2 | C4 | 117.5(3) | |
| Cm110 | S5 | Na511 | 117.97(4) | C4 | C2 | S2 | 116.0(3) | |
| Na511 | S5 | Na37 | 114.07(5) | C4 | N2 | Na1 | 162.5(3) | |
| C9 | S5 | Cm110 | 106.12(13) | C13 | C14 | S8 | 123.1(3) | |
| C9 | S5 | Na37 | 90.23(13) | C13 | C14 | C16 | 118.8(3) | |
| C9 | S5 | Na511 | 129.54(13) | C16 | C14 | S8 | 117.8(3) | |
| Cm16 | S7 | Na17 | 83.26(4) | C8 | N4 | Na312 | 155.7(3) | |
| Cm16 | S7 | Na57 | 115.37(5) | N1 | C3 | C1 | 178.4(4) | |
| Na17 | S7 | Na57 | 115.51(5) | C11 | C9 | S5 | 117.0(3) | |
| C13 | S7 | Cm16 | 104.96(12) | C10 | C9 | S5 | 123.6(3) | |
| C13 | S7 | Na17 | 88.28(12) | C10 | C9 | C11 | 119.4(3) | |
| C13 | S7 | Na57 | 134.57(12) | C15 | N7 | Na2 | 142.7(3) | |
| Cm15 | S2 | Na34 | 90.39(4) | C7 | N3 | Na3 | 169.7(4) | |
| C2 | S2 | Cm15 | 108.79(12) | C6 | C5 | S3 | 125.6(3) | |
| C2 | S2 | Na34 | 102.02(13) | C6 | C5 | C7 | 119.8(3) | |
| Na27 | S6 | Cm110 | 107.82(5) | C7 | C5 | S3 | 114.6(3) | |
| C10 | S6 | Cm110 | 106.76(13) | C11 | N5 | Na4 | 159.0(4) | |
| C10 | S6 | Na27 | 134.68(14) | N3 | C7 | C5 | 175.9(5) | |
| S24 | Na3 | S57 | 74.50(4) | N2 | C4 | C2 | 179.8(5) | |
| N412 | Na3 | S57 | 75.88(9) | C14 | C13 | S7 | 124.2(3) | |
| N412 | Na3 | S24 | 109.06(11) | C14 | C13 | C15 | 118.1(3) | |
| N412 | Na3 | N9 | 152.48(13) | C15 | C13 | S7 | 117.6(3) | |
| N3 | Na3 | S57 | 144.32(12) | Na2 | N9 | Na3 | 103.75(16) | |
| N3 | Na3 | S24 | 91.22(12) | C17 | N9 | Na3 | 141.4(4) | |
| N3 | Na3 | N412 | 78.43(13) | C17 | N9 | Na2 | 112.5(3) | |
| N3 | Na3 | N9 | 78.13(13) | C16 | N8 | Na3 | 159.9(4) | |
| N3 | Na3 | N8 | 103.88(17) | C12 | N6 | Na1 | 156.8(4) | |
| N9 | Na3 | S57 | 131.38(10) | N5 | C11 | C9 | 177.8(4) | |
| N9 | Na3 | S24 | 85.65(10) | N9 | C17 | C18 | 177.5(6) | |
| N8 | Na3 | S57 | 100.66(12) | C23 | N12 | Na1 | 125.5(4) | |
| N8 | Na3 | S24 | 157.55(11) | C9 | C10 | S6 | 124.7(3) | |
| N8 | Na3 | N412 | 90.44(14) | C9 | C10 | C12 | 118.9(3) | |
| N8 | Na3 | N9 | 81.42(13) | C12 | C10 | S6 | 116.4(3) | |
| S14 | Na2 | C21 | 111.65(16) | N6 | C12 | C10 | 178.0(5) | |
| S67 | Na2 | S14 | 72.72(5) | N7 | C15 | C13 | 179.8(5) | |
| S67 | Na2 | C21 | 101.67(16) | Na5 | N11 | Na2 | 112.5(2) | |
| N1 | Na2 | S14 | 91.79(10) | C21 | N11 | Na2 | 99.4(5) | |
| N1 | Na2 | S67 | 161.67(11) | C21 | N11 | Na5 | 147.1(5) | |
| N1 | Na2 | N7 | 100.96(14) | N8 | C16 | C14 | 178.7(5) | |
| N1 | Na2 | N9 | 90.36(15) | N12 | C23 | C24 | 177.8(6) | |
| N1 | Na2 | N11 | 82.98(16) | N11 | C21 | Na2 | 59.8(4) | |
| N1 | Na2 | C21 | 74.51(17) | N11 | C21 | C22 | 176.1(8) | |
| N7 | Na2 | S14 | 166.70(11) | C22 | C21 | Na2 | 116.8(5) | |
| N7 | Na2 | S67 | 94.06(11) | C19 | N10 | Na5 | 137.7(9) | |
| N7 | Na2 | N9 | 91.63(14) | C25 | N13 | Na4 | 150.4(7) | |
| N7 | Na2 | N11 | 85.14(18) | C27 | N14 | Na4 | 175.4(8) | |
| N7 | Na2 | C21 | 68.85(17) | N10 | C19 | C20 | 178.7(10) | |
| N9 | Na2 | S14 | 92.06(11) | N14 | C27 | C28 | 167.9(15) | |
| N9 | Na2 | S67 | 99.73(12) | N13 | C25 | C26 | 176.4(10) | |
| N9 | Na2 | N11 | 171.89(19) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Cm1 | S3 | C5 | C6 | -4.1(4) | Na25 | S1 | C1 | C3 | -83.5(3) | |
| Cm1 | S3 | C5 | C7 | 177.1(3) | Na24 | S6 | C10 | C9 | -118.6(3) | |
| Cm11 | S1 | C1 | C2 | -4.9(4) | Na24 | S6 | C10 | C12 | 62.0(4) | |
| Cm11 | S1 | C1 | C3 | 174.8(2) | Na15 | S3 | C5 | C6 | -90.7(3) | |
| Cm12 | S8 | C14 | C13 | 29.0(3) | Na15 | S3 | C5 | C7 | 90.6(3) | |
| Cm12 | S8 | C14 | C16 | -157.1(3) | Na14 | S8 | C14 | C13 | -49.7(3) | |
| Cm1 | S4 | C6 | C8 | -174.3(3) | Na14 | S8 | C14 | C16 | 124.2(3) | |
| Cm1 | S4 | C6 | C5 | 4.3(4) | Na14 | S7 | C13 | C14 | 56.0(3) | |
| Cm13 | S5 | C9 | C11 | 157.3(3) | Na14 | S7 | C13 | C15 | -120.4(3) | |
| Cm13 | S5 | C9 | C10 | -23.7(3) | Na56 | S4 | C6 | C8 | 63.7(3) | |
| Cm12 | S7 | C13 | C14 | -26.5(3) | Na56 | S4 | C6 | C5 | -117.7(3) | |
| Cm12 | S7 | C13 | C15 | 157.0(3) | Na57 | S5 | C9 | C11 | 6.6(4) | |
| Cm11 | S2 | C2 | C1 | 2.9(4) | Na57 | S5 | C9 | C10 | -174.4(3) | |
| Cm11 | S2 | C2 | C4 | -175.8(3) | Na54 | S7 | C13 | C14 | -178.9(2) | |
| Cm13 | S6 | C10 | C9 | 19.7(4) | Na54 | S7 | C13 | C15 | 4.7(4) | |
| Cm13 | S6 | C10 | C12 | -159.7(3) | Na5 | N11 | C21 | Na2 | -165.8(10) | |
| S1 | C1 | C2 | S2 | 1.5(5) | Na48 | S1 | C1 | C2 | -96.5(3) | |
| S1 | C1 | C2 | C4 | -179.8(3) | Na48 | S1 | C1 | C3 | 83.2(3) | |
| S8 | C14 | C13 | S7 | -1.7(5) | Na49 | S8 | C14 | C13 | 129.1(3) | |
| S8 | C14 | C13 | C15 | 174.7(3) | Na49 | S8 | C14 | C16 | -57.0(3) | |
| S4 | C6 | C5 | S3 | -0.1(5) | C8 | C6 | C5 | S3 | 178.4(3) | |
| S4 | C6 | C5 | C7 | 178.5(3) | C8 | C6 | C5 | C7 | -2.9(6) | |
| S5 | C9 | C10 | S6 | 3.1(5) | C3 | C1 | C2 | S2 | -178.1(3) | |
| S5 | C9 | C10 | C12 | -177.5(3) | C3 | C1 | C2 | C4 | 0.5(5) | |
| Na34 | S5 | C9 | C11 | -115.5(3) | C11 | C9 | C10 | S6 | -178.0(3) | |
| Na34 | S5 | C9 | C10 | 63.5(3) | C11 | C9 | C10 | C12 | 1.4(5) | |
| Na35 | S2 | C2 | C1 | -91.7(3) | C16 | C14 | C13 | S7 | -175.6(3) | |
| Na35 | S2 | C2 | C4 | 89.6(3) | C16 | C14 | C13 | C15 | 0.8(5) | |
| Na25 | S1 | C1 | C2 | 96.8(3) |
Experimental
Single crystals of C28CmN14Na5S8 [Cm_mnt_beta] were []. A suitable crystal was selected and [] on a Bruker APEX-II CCD diffractometer. The crystal was kept at 100.00 K during data collection. Using Olex2 [1], the structure was solved with the Unknown [2] structure solution program using Unknown and refined with the Unknown [3] refinement package using Unknown minimisation.
Crystal structure determination of [Cm_mnt_beta]
Crystal Data for C28CmN14Na5S8 (M =1147.85 g/mol): monoclinic, space group P21/n (no. 14), a = 13.7182(5) Å, b = 18.3443(7) Å, c = 17.4906(6) Å, β = 92.4140(10)°, V = 4397.6(3) Å3, Z = 4, T = 100.00 K, μ(MoKα) = 2.322 mm-1, Dcalc = 1.734 g/cm3, 95942 reflections measured (3.698° ≤ 2Θ ≤ 66.466°), 16847 unique (Rint = 0.0572, Rsigma = 0.0416) which were used in all calculations. The final R1 was 0.0390 (I > 2σ(I)) and wR2 was 0.0878 (all data).
Refinement model description
Number of restraints - 0, number of constraints - unknown.
Details:
N/A
This report has been created with Olex2, compiled on 2020.11.12 svn.r5f609507 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.