| Identification code | CeMNT_020521_0m |
| Empirical formula | C28CeN14Na5S8 |
| Formula weight | 1043.97 |
| Temperature/K | 100.00 |
| Crystal system | monoclinic |
| Space group | C2/c |
| a/Å | 36.555(3) |
| b/Å | 13.7610(11) |
| c/Å | 19.5407(15) |
| α/° | 90 |
| β/° | 109.116(2) |
| γ/° | 90 |
| Volume/Å3 | 9287.6(13) |
| Z | 8 |
| ρcalcg/cm3 | 1.493 |
| μ/mm‑1 | 1.424 |
| F(000) | 4056.0 |
| Crystal size/mm3 | 0.2 × 0.2 × 0.1 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 3.648 to 71.388 |
| Index ranges | -59 ≤ h ≤ 59, -22 ≤ k ≤ 22, -32 ≤ l ≤ 32 |
| Reflections collected | 203886 |
| Independent reflections | 21446 [Rint = 0.0580, Rsigma = 0.0308] |
| Data/restraints/parameters | 21446/42/598 |
| Goodness-of-fit on F2 | 1.043 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0360, wR2 = 0.0808 |
| Final R indexes [all data] | R1 = 0.0504, wR2 = 0.0865 |
| Largest diff. peak/hole / e Å-3 | 1.86/-1.86 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Ce1 | 3763.8(2) | 7624.0(2) | 4239.9(2) | 15.58(2) |
| S7 | 3084.8(2) | 11101.7(3) | 8729.7(2) | 19.19(8) |
| S1 | 5787.2(2) | 11083.0(3) | 6386.3(3) | 20.15(8) |
| S3 | 3502.6(2) | 7842.7(3) | 5492.1(3) | 20.87(8) |
| S8 | 3414.3(2) | 12499.8(3) | 7656.9(3) | 20.75(8) |
| S6 | 5908.8(2) | 3907.6(3) | 6445.8(3) | 23.32(9) |
| S2 | 5870.9(2) | 10831.1(4) | 4716.1(3) | 24.29(9) |
| S4 | 3197.0(2) | 6066.1(3) | 4233.3(3) | 25.45(9) |
| S5 | 5604.2(2) | 3462.0(5) | 4670.7(3) | 41.63(16) |
| Na1 | 4998.5(3) | 7343.7(6) | 6572.8(5) | 24.80(16) |
| Na5 | 3276.4(3) | 9927.6(6) | 5108.1(5) | 26.97(17) |
| Na3 | 2356.7(3) | 7763.8(6) | 7014.6(5) | 26.29(17) |
| Na2 | 4785.8(3) | 7373.8(7) | 3862.4(11) | 65.7(5) |
| N6 | 5469.7(7) | 6333.4(15) | 6265.8(13) | 38.8(5) |
| N1 | 5207.3(6) | 8841.6(13) | 6206.3(10) | 28.3(3) |
| C3 | 5367.8(6) | 9438.7(13) | 6002.4(11) | 21.8(3) |
| C1 | 5579.6(5) | 10170.2(13) | 5767.9(10) | 19.5(3) |
| C13 | 3111.0(5) | 10744.3(13) | 7894.5(10) | 20.0(3) |
| N2 | 5292.2(6) | 8566.6(14) | 4338.6(12) | 33.2(4) |
| N10 | 3290.4(7) | 10679.4(17) | 6245.4(12) | 41.7(5) |
| C10 | 5663.8(6) | 4733.4(13) | 5782.2(11) | 21.9(3) |
| C2 | 5620.1(5) | 10062.1(13) | 5097.1(10) | 20.2(3) |
| C12 | 5560.3(6) | 5631.9(15) | 6041.3(12) | 27.9(4) |
| N4 | 2384.5(7) | 5404.5(16) | 4915.3(12) | 37.4(5) |
| C9 | 5544.5(5) | 4566.0(14) | 5054.4(11) | 22.4(3) |
| N3 | 2762.2(6) | 7362.6(15) | 6327.5(12) | 33.3(4) |
| C14 | 3248.7(5) | 11314.7(13) | 7459.1(10) | 19.6(3) |
| N49 | 3469.1(8) | 11378.8(18) | 4611.8(16) | 51.5(6) |
| C4 | 5438.0(6) | 9232.4(15) | 4673.8(12) | 25.1(4) |
| N5 | 5193.4(6) | 5963.5(16) | 4205.0(12) | 35.2(4) |
| C5 | 3105.3(5) | 7096.0(14) | 5382.9(10) | 20.0(3) |
| C11 | 5348.2(6) | 5336.1(16) | 4578.4(12) | 27.0(4) |
| C16 | 3261.1(7) | 10944.5(16) | 6782.8(12) | 28.6(4) |
| C6 | 2980.5(6) | 6382.2(14) | 4872.8(11) | 21.9(3) |
| N9 | 2788.8(9) | 9092.8(18) | 7451.1(14) | 54.7(7) |
| C15 | 2942.9(7) | 9820.2(17) | 7637.4(13) | 32.5(5) |
| C8 | 2648.7(7) | 5834.2(16) | 4884.1(12) | 28.1(4) |
| C7 | 2908.2(6) | 7239.1(14) | 5898.2(11) | 22.8(3) |
| N52 | 2668.4(8) | 7001(2) | 8207.8(17) | 59.4(8) |
| C53 | 2751.9(10) | 6829(2) | 8808(2) | 56.5(8) |
| C50 | 3617(3) | 11933(7) | 4395(6) | 60(2) |
| C54 | 2867.9(16) | 6595(3) | 9597(2) | 92.2(17) |
| C45 | 4008.6(14) | 2448(4) | 6390(3) | 81.6(14) |
| N55 | 1930.4(17) | 10139(3) | 7644(4) | 139(2) |
| C43 | 3906(2) | 3228(5) | 6008(5) | 52.9(19) |
| N41 | 3824(2) | 3969(5) | 5716(5) | 71.0(19) |
| C56 | 1649(3) | 10410(8) | 7951(7) | 82(3) |
| Na4A | 3745.1(7) | 5711.3(18) | 5717.5(14) | 40.9(7) |
| C42 | 5000 | 5290(3) | 7500 | 81(2) |
| N40 | 4847(2) | 5886(4) | 7293(4) | 78(3) |
| C47 | 5000 | 8613(5) | 2500 | 96(3) |
| N46 | 5000 | 7813(5) | 2500 | 167(5) |
| C48 | 5000 | 9633(5) | 2500 | 205(7) |
| Na4B | 4046.9(6) | 6223.4(18) | 6480.3(14) | 53.6(7) |
| C44 | 4645(2) | 4546(7) | 7333(4) | 71(2) |
| C21 | 1335(3) | 11283(7) | 7726(6) | 79(3) |
| C22 | 1436(3) | 10594(8) | 8254(5) | 85(3) |
| C18 | 1569(5) | 10845(8) | 7660(7) | 92(4) |
| N41A | 3864(4) | 4557(10) | 6121(7) | 144(5) |
| C43A | 3918(3) | 3698(10) | 6214(6) | 81(3) |
| N12 | 4510.6(7) | 7902(2) | 7128.8(13) | 45.6(5) |
| C23 | 4001(3) | 9232(9) | 7056(4) | 77(3) |
| C28 | 3890(3) | 8760(10) | 7284(5) | 80(4) |
| C17 | 4240(4) | 8259(13) | 7180(9) | 59(4) |
| C5A | 4290(4) | 8491(12) | 7116(8) | 55(4) |
| C20 | 3790(5) | 12642(9) | 4023(11) | 149(7) |
| C19 | 3681(3) | 11920(19) | 3497(7) | 176(10) |
| C50A | 3557(3) | 11627(9) | 4106(5) | 61(3) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Ce1 | 15.44(4) | 14.72(4) | 17.76(4) | 0.86(3) | 7.04(3) | 0.42(3) |
| S7 | 20.75(19) | 17.48(17) | 19.29(19) | 0.66(14) | 6.48(15) | -1.39(14) |
| S1 | 22.6(2) | 17.96(17) | 20.40(19) | 0.40(14) | 7.81(16) | -3.57(14) |
| S3 | 19.87(19) | 24.05(19) | 20.8(2) | -1.96(15) | 9.53(16) | -3.33(15) |
| S8 | 27.3(2) | 17.13(18) | 19.01(19) | -0.31(13) | 9.18(16) | -0.74(15) |
| S6 | 28.5(2) | 19.59(19) | 22.7(2) | 0.11(15) | 9.50(18) | 5.63(16) |
| S2 | 26.2(2) | 26.3(2) | 22.7(2) | -4.54(16) | 11.13(18) | -8.42(17) |
| S4 | 32.3(2) | 20.38(19) | 29.7(2) | -4.48(16) | 18.5(2) | -6.72(17) |
| S5 | 36.3(3) | 46.8(3) | 29.2(3) | -14.2(2) | -6.5(2) | 25.0(3) |
| Na1 | 33.0(4) | 19.3(3) | 25.9(4) | -3.0(3) | 14.9(3) | -5.4(3) |
| Na5 | 33.4(4) | 25.0(4) | 26.3(4) | -7.0(3) | 14.9(4) | -4.5(3) |
| Na3 | 27.0(4) | 24.4(4) | 31.6(4) | -7.9(3) | 15.2(3) | -8.3(3) |
| Na2 | 21.7(5) | 17.8(4) | 147.4(15) | -5.8(6) | 13.7(7) | 0.0(4) |
| N6 | 44.5(12) | 25.1(9) | 45.2(12) | -4.8(8) | 12.5(10) | 8.4(8) |
| N1 | 30.4(9) | 24.9(8) | 28.3(9) | 4.1(6) | 7.9(7) | -5.0(7) |
| C3 | 21.6(8) | 19.4(7) | 23.4(8) | 1.4(6) | 5.9(7) | -0.6(6) |
| C1 | 19.0(8) | 16.6(7) | 22.6(8) | 1.6(6) | 6.3(6) | -1.4(6) |
| C13 | 19.5(8) | 18.0(7) | 21.6(8) | -3.6(6) | 5.5(6) | -2.2(6) |
| N2 | 35.0(10) | 27.4(8) | 37.7(10) | -8.1(7) | 12.6(8) | -6.7(7) |
| N10 | 55.1(14) | 41.8(11) | 35.2(11) | -17.1(9) | 24.2(10) | -15.6(10) |
| C10 | 21.2(8) | 17.1(7) | 27.7(9) | 1.5(6) | 8.6(7) | 2.5(6) |
| C2 | 19.6(8) | 17.8(7) | 22.7(8) | -1.1(6) | 6.1(6) | -1.9(6) |
| C12 | 28.5(10) | 21.6(8) | 32.1(10) | 0.1(7) | 7.8(8) | 3.0(7) |
| N4 | 40.3(11) | 38.5(10) | 41.6(11) | -10.9(9) | 24.4(9) | -16.4(9) |
| C9 | 18.9(8) | 24.0(8) | 25.5(9) | 2.4(6) | 8.9(7) | 4.0(6) |
| N3 | 31.8(9) | 39.1(10) | 36.0(10) | -8.5(8) | 20.8(8) | -9.1(8) |
| C14 | 19.5(8) | 20.1(7) | 18.9(7) | -3.8(6) | 6.0(6) | -0.2(6) |
| N49 | 52.9(15) | 36.4(12) | 66.1(17) | 9.2(11) | 20.8(13) | -4.9(11) |
| C4 | 24.6(9) | 23.2(8) | 28.0(9) | -2.0(7) | 9.5(7) | -1.1(7) |
| N5 | 29.3(9) | 36.2(10) | 38.9(11) | 10.0(8) | 9.7(8) | 5.2(8) |
| C5 | 19.1(8) | 22.2(7) | 21.0(8) | 2.3(6) | 9.8(6) | -0.5(6) |
| C11 | 20.5(8) | 30.8(9) | 30.6(10) | 4.1(8) | 9.6(8) | 2.1(7) |
| C16 | 31.9(10) | 28.1(9) | 27.2(10) | -7.7(7) | 11.5(8) | -7.6(8) |
| C6 | 23.2(8) | 21.4(7) | 24.0(8) | 0.6(6) | 11.8(7) | -3.0(6) |
| N9 | 82(2) | 41.3(12) | 47.2(14) | -19.8(10) | 29.2(14) | -34.8(13) |
| C15 | 41.5(12) | 28.3(10) | 29.5(10) | -8.1(8) | 14.0(9) | -12.7(9) |
| C8 | 32.0(10) | 28.0(9) | 28.5(10) | -3.7(7) | 15.6(8) | -6.6(8) |
| C7 | 20.2(8) | 25.7(9) | 23.5(8) | -0.7(6) | 8.8(7) | -2.5(6) |
| N52 | 47.3(15) | 58.8(17) | 56.5(17) | 9.6(13) | -4.0(13) | -15.7(13) |
| C53 | 50.4(18) | 46.0(16) | 62(2) | 8.3(14) | 3.3(15) | -13.5(13) |
| C50 | 66(6) | 50(5) | 80(7) | 12(4) | 43(6) | -3(4) |
| C54 | 118(4) | 69(3) | 67(3) | 25(2) | 0(3) | -29(3) |
| C45 | 67(3) | 98(4) | 96(4) | -13(3) | 48(3) | -15(2) |
| N55 | 172(5) | 83(3) | 223(6) | -73(4) | 147(5) | -50(3) |
| C43 | 37(3) | 53(4) | 74(5) | -21(4) | 25(3) | -16(3) |
| N41 | 53(4) | 56(4) | 97(6) | 17(4) | 15(4) | -7(3) |
| C56 | 91(7) | 82(6) | 99(8) | -67(6) | 66(6) | -49(6) |
| Na4A | 30.2(12) | 45.8(14) | 52.3(15) | 26.3(11) | 21.2(11) | 14.2(9) |
| C42 | 149(6) | 26.0(19) | 47(3) | 0 | 2(3) | 0 |
| N40 | 135(8) | 41(3) | 95(7) | 30(3) | 85(6) | 38(3) |
| C47 | 186(8) | 51(3) | 50(3) | 0 | 38(4) | 0 |
| N46 | 225(9) | 58(3) | 108(5) | 0 | -95(6) | 0 |
| C48 | 500(20) | 32(3) | 167(9) | 0 | 230(13) | 0 |
| Na4B | 33.8(11) | 55.4(14) | 73.3(17) | -0.8(11) | 19.8(11) | 10.9(9) |
| C44 | 74(5) | 107(6) | 40(3) | -26(4) | 30(3) | -43(5) |
| C21 | 75(5) | 57(5) | 80(6) | -32(4) | -9(4) | 8(4) |
| C22 | 80(5) | 103(6) | 98(6) | -75(5) | 62(5) | -49(5) |
| C18 | 140(10) | 59(6) | 74(7) | -27(5) | 32(7) | -41(7) |
| N41A | 190(13) | 138(11) | 112(9) | 8(8) | 63(9) | 61(10) |
| C43A | 57(5) | 134(11) | 58(6) | 2(7) | 29(4) | 9(7) |
| N12 | 40.9(12) | 65.8(16) | 31.4(11) | -3.0(10) | 13.6(10) | 6.8(11) |
| C23 | 59(5) | 119(9) | 41(4) | -37(5) | 1(3) | 45(5) |
| C28 | 45(4) | 134(10) | 52(5) | -31(6) | 4(3) | 27(5) |
| C17 | 53(5) | 86(9) | 26(4) | -5(4) | -5(3) | -4(5) |
| C5A | 56(6) | 72(8) | 28(4) | -18(5) | 2(4) | 35(6) |
| C20 | 173(15) | 88(8) | 242(19) | 79(10) | 144(15) | -4(8) |
| C19 | 45(5) | 390(30) | 93(9) | 73(13) | 16(6) | -41(11) |
| C50A | 38(3) | 85(8) | 58(6) | 18(4) | 11(4) | -7(4) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Ce1 | S71 | 2.9340(5) | N10 | C16 | 1.149(3) | |
| Ce1 | S12 | 2.9448(5) | C10 | C12 | 1.433(3) | |
| Ce1 | S3 | 2.9189(5) | C10 | C9 | 1.364(3) | |
| Ce1 | S81 | 2.9397(5) | C2 | C4 | 1.439(3) | |
| Ce1 | S63 | 2.9528(5) | N4 | C8 | 1.151(3) | |
| Ce1 | S22 | 2.9463(5) | C9 | C11 | 1.437(3) | |
| Ce1 | S4 | 2.9787(5) | N3 | C7 | 1.145(3) | |
| Ce1 | S53 | 2.9801(6) | C14 | C16 | 1.431(3) | |
| Ce1 | Na34 | 4.0613(9) | N49 | C50 | 1.098(10) | |
| Ce1 | Na2 | 4.0527(13) | N49 | C50A | 1.186(11) | |
| Ce1 | Na4A | 3.924(2) | N5 | C11 | 1.152(3) | |
| S7 | Na55 | 2.9183(10) | C5 | C6 | 1.367(3) | |
| S7 | Na36 | 2.9007(9) | C5 | C7 | 1.431(3) | |
| S7 | C13 | 1.7368(19) | C5 | Na4A | 2.920(3) | |
| S1 | Na22 | 2.9098(12) | C6 | C8 | 1.435(3) | |
| S1 | C1 | 1.7360(19) | C6 | Na4A | 2.892(3) | |
| S3 | Na5 | 3.0120(10) | N9 | C15 | 1.148(3) | |
| S3 | C5 | 1.7343(19) | N52 | C53 | 1.137(4) | |
| S3 | Na4A | 3.054(2) | C53 | C54 | 1.493(6) | |
| S3 | Na4B | 3.184(2) | C50 | C20 | 1.476(13) | |
| S8 | Na36 | 3.1099(10) | C50 | C19 | 1.844(17) | |
| S8 | C14 | 1.7383(18) | C50 | C50A | 0.680(11) | |
| S6 | Na23 | 2.9862(12) | C45 | C43 | 1.292(9) | |
| S6 | C10 | 1.7362(19) | C45 | C43A | 1.765(14) | |
| S2 | Na52 | 3.1974(11) | N55 | C56 | 1.401(10) | |
| S2 | C2 | 1.7209(19) | N55 | C18 | 1.648(17) | |
| S4 | Na34 | 3.0664(11) | C43 | N41 | 1.159(9) | |
| S4 | C6 | 1.7389(19) | N41 | Na4A | 2.415(8) | |
| S4 | Na4A | 2.976(3) | C56 | C21 | 1.618(16) | |
| S5 | Na13 | 2.9123(11) | C56 | C22 | 1.150(11) | |
| S5 | C9 | 1.739(2) | C56 | C18 | 0.812(17) | |
| S5 | Na4A3 | 2.951(2) | Na4A | C228 | 2.318(8) | |
| S5 | Na4B3 | 2.958(3) | C42 | N40 | 1.000(6) | |
| Na1 | Na17 | 3.6202(17) | C42 | N407 | 1.000(6) | |
| Na1 | N6 | 2.436(2) | C42 | C44 | 1.601(8) | |
| Na1 | N1 | 2.3878(19) | C42 | C447 | 1.601(7) | |
| Na1 | N40 | 2.613(6) | N40 | N407 | 1.146(15) | |
| Na1 | N407 | 2.904(7) | C47 | N46 | 1.100(8) | |
| Na1 | Na4B | 3.755(2) | C47 | C48 | 1.405(9) | |
| Na1 | N127 | 2.695(3) | Na4B | N41A | 2.427(14) | |
| Na1 | N12 | 2.494(3) | Na4B | N12 | 2.900(4) | |
| Na5 | N10 | 2.437(2) | C21 | C22 | 1.359(14) | |
| Na5 | N44 | 2.445(2) | C21 | C18 | 1.088(17) | |
| Na5 | N49 | 2.423(3) | C22 | C18 | 1.440(16) | |
| Na3 | N3 | 2.368(2) | N41A | C43A | 1.202(11) | |
| Na3 | N9 | 2.384(2) | N12 | C17 | 1.137(11) | |
| Na3 | N52 | 2.469(3) | N12 | C5A | 1.137(9) | |
| Na2 | N2 | 2.421(2) | C23 | C28 | 0.952(15) | |
| Na2 | N5 | 2.404(2) | C23 | C17 | 1.573(16) | |
| N6 | C12 | 1.153(3) | C23 | C5A | 1.445(12) | |
| N1 | C3 | 1.154(2) | C28 | C17 | 1.526(14) | |
| C3 | C1 | 1.433(3) | C28 | C5A | 1.644(14) | |
| C1 | C2 | 1.375(3) | C20 | C19 | 1.39(2) | |
| C13 | C14 | 1.369(3) | C20 | C50A | 1.671(15) | |
| C13 | C15 | 1.430(3) | C19 | C50A | 1.462(16) | |
| N2 | C4 | 1.151(3) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| S71 | Ce1 | S12 | 91.275(14) | N2 | Na2 | Ce1 | 120.46(7) | |
| S71 | Ce1 | S81 | 69.469(13) | N2 | Na2 | S12 | 89.28(6) | |
| S71 | Ce1 | S63 | 134.096(14) | N2 | Na2 | S63 | 166.09(9) | |
| S71 | Ce1 | S22 | 86.856(15) | N5 | Na2 | Ce1 | 122.82(7) | |
| S71 | Ce1 | S4 | 85.342(15) | N5 | Na2 | S12 | 169.15(9) | |
| S71 | Ce1 | S53 | 156.071(16) | N5 | Na2 | S63 | 89.32(6) | |
| S71 | Ce1 | Na34 | 45.551(15) | N5 | Na2 | N2 | 96.55(8) | |
| S71 | Ce1 | Na2 | 135.77(2) | C12 | N6 | Na1 | 152.4(2) | |
| S71 | Ce1 | Na4A | 115.73(3) | C3 | N1 | Na1 | 165.21(18) | |
| S12 | Ce1 | S63 | 83.049(15) | N1 | C3 | C1 | 178.0(2) | |
| S12 | Ce1 | S22 | 70.355(14) | C3 | C1 | S1 | 116.39(14) | |
| S12 | Ce1 | S4 | 156.160(14) | C2 | C1 | S1 | 125.66(14) | |
| S12 | Ce1 | S53 | 101.11(2) | C2 | C1 | C3 | 117.84(17) | |
| S12 | Ce1 | Na34 | 114.693(17) | C14 | C13 | S7 | 124.49(14) | |
| S12 | Ce1 | Na2 | 45.84(2) | C14 | C13 | C15 | 119.65(18) | |
| S12 | Ce1 | Na4A | 149.02(4) | C15 | C13 | S7 | 115.62(15) | |
| S3 | Ce1 | S71 | 75.561(14) | C4 | N2 | Na2 | 155.80(19) | |
| S3 | Ce1 | S12 | 131.746(13) | C16 | N10 | Na5 | 171.0(2) | |
| S3 | Ce1 | S81 | 137.672(15) | C12 | C10 | S6 | 115.61(16) | |
| S3 | Ce1 | S63 | 138.276(14) | C9 | C10 | S6 | 125.38(15) | |
| S3 | Ce1 | S22 | 62.848(14) | C9 | C10 | C12 | 118.87(18) | |
| S3 | Ce1 | S4 | 70.105(14) | C1 | C2 | S2 | 125.81(14) | |
| S3 | Ce1 | S53 | 80.954(17) | C1 | C2 | C4 | 117.39(17) | |
| S3 | Ce1 | Na34 | 88.705(16) | C4 | C2 | S2 | 116.80(15) | |
| S3 | Ce1 | Na2 | 137.35(3) | N6 | C12 | C10 | 177.2(3) | |
| S3 | Ce1 | Na4A | 50.43(4) | C8 | N4 | Na54 | 159.5(2) | |
| S81 | Ce1 | S12 | 72.971(14) | C10 | C9 | S5 | 123.69(15) | |
| S81 | Ce1 | S63 | 65.310(14) | C10 | C9 | C11 | 118.14(18) | |
| S81 | Ce1 | S22 | 135.454(14) | C11 | C9 | S5 | 118.14(16) | |
| S81 | Ce1 | S4 | 83.786(14) | C7 | N3 | Na3 | 168.1(2) | |
| S81 | Ce1 | S53 | 133.690(15) | C13 | C14 | S8 | 124.88(14) | |
| S81 | Ce1 | Na34 | 49.635(16) | C13 | C14 | C16 | 119.95(17) | |
| S81 | Ce1 | Na2 | 84.98(3) | C16 | C14 | S8 | 115.17(15) | |
| S81 | Ce1 | Na4A | 128.98(4) | C50 | N49 | Na5 | 166.4(6) | |
| S63 | Ce1 | S4 | 82.475(15) | C50 | N49 | C50A | 34.4(6) | |
| S63 | Ce1 | S53 | 68.385(16) | C50A | N49 | Na5 | 139.9(6) | |
| S63 | Ce1 | Na34 | 96.362(16) | N2 | C4 | C2 | 179.6(3) | |
| S63 | Ce1 | Na2 | 47.32(2) | C11 | N5 | Na2 | 155.8(2) | |
| S63 | Ce1 | Na4A | 87.85(4) | S3 | C5 | Na4A | 77.40(8) | |
| S22 | Ce1 | S63 | 132.075(16) | C6 | C5 | S3 | 125.54(14) | |
| S22 | Ce1 | S4 | 132.781(14) | C6 | C5 | C7 | 119.18(17) | |
| S22 | Ce1 | S53 | 78.326(17) | C6 | C5 | Na4A | 75.27(13) | |
| S22 | Ce1 | Na34 | 130.659(16) | C7 | C5 | S3 | 115.23(14) | |
| S22 | Ce1 | Na2 | 87.22(2) | C7 | C5 | Na4A | 118.89(13) | |
| S22 | Ce1 | Na4A | 95.03(4) | N5 | C11 | C9 | 179.0(3) | |
| S4 | Ce1 | S53 | 91.01(2) | N10 | C16 | C14 | 175.9(2) | |
| S4 | Ce1 | Na34 | 48.714(17) | S4 | C6 | Na4A | 75.42(9) | |
| S4 | Ce1 | Na2 | 128.280(18) | C5 | C6 | S4 | 125.60(14) | |
| S4 | Ce1 | Na4A | 48.75(4) | C5 | C6 | C8 | 116.63(17) | |
| S53 | Ce1 | Na34 | 139.28(2) | C5 | C6 | Na4A | 77.53(13) | |
| S53 | Ce1 | Na2 | 62.76(3) | C8 | C6 | S4 | 117.75(15) | |
| S53 | Ce1 | Na4A | 48.26(4) | C8 | C6 | Na4A | 119.16(15) | |
| Na2 | Ce1 | Na34 | 133.36(3) | C15 | N9 | Na3 | 168.9(3) | |
| Na4A | Ce1 | Na34 | 95.67(4) | N9 | C15 | C13 | 175.4(3) | |
| Na4A | Ce1 | Na2 | 108.43(4) | N4 | C8 | C6 | 177.8(2) | |
| Na55 | S7 | Ce15 | 93.21(2) | N3 | C7 | C5 | 177.7(2) | |
| Na36 | S7 | Ce15 | 88.22(2) | C53 | N52 | Na3 | 161.5(3) | |
| Na36 | S7 | Na55 | 140.48(3) | N52 | C53 | C54 | 179.0(5) | |
| C13 | S7 | Ce15 | 100.82(6) | N49 | C50 | C20 | 173.7(14) | |
| C13 | S7 | Na55 | 131.25(7) | N49 | C50 | C19 | 126.4(11) | |
| C13 | S7 | Na36 | 86.85(7) | C20 | C50 | C19 | 48.0(9) | |
| Na22 | S1 | Ce12 | 87.61(3) | C50A | C50 | N49 | 79.9(15) | |
| C1 | S1 | Ce12 | 108.91(6) | C50A | C50 | C20 | 94.3(19) | |
| C1 | S1 | Na22 | 106.56(7) | C50A | C50 | C19 | 46.5(16) | |
| Ce1 | S3 | Na5 | 91.59(2) | C56 | N55 | C18 | 29.5(6) | |
| Ce1 | S3 | Na4A | 82.11(5) | N41 | C43 | C45 | 174.6(9) | |
| Ce1 | S3 | Na4B | 97.20(5) | C43 | N41 | Na4A | 152.2(8) | |
| Na5 | S3 | Na4A | 173.62(5) | N55 | C56 | C21 | 129.5(11) | |
| Na5 | S3 | Na4B | 152.11(5) | C22 | C56 | N55 | 174.4(16) | |
| C5 | S3 | Ce1 | 109.06(6) | C22 | C56 | C21 | 55.8(9) | |
| C5 | S3 | Na5 | 112.53(7) | C18 | C56 | N55 | 92.3(17) | |
| C5 | S3 | Na4A | 68.94(8) | C18 | C56 | C21 | 37.1(15) | |
| C5 | S3 | Na4B | 89.53(8) | C18 | C56 | C22 | 92.9(19) | |
| Ce15 | S8 | Na36 | 84.29(2) | S3 | Na4A | Ce1 | 47.46(3) | |
| C14 | S8 | Ce15 | 100.33(6) | S4 | Na4A | Ce1 | 48.80(3) | |
| C14 | S8 | Na36 | 83.24(6) | S4 | Na4A | S3 | 68.34(5) | |
| Ce13 | S6 | Na23 | 86.05(3) | S53 | Na4A | Ce1 | 48.89(3) | |
| C10 | S6 | Ce13 | 108.36(7) | S53 | Na4A | S3 | 79.22(6) | |
| C10 | S6 | Na23 | 92.25(7) | S53 | Na4A | S4 | 91.62(6) | |
| Ce12 | S2 | Na52 | 87.50(2) | C5 | Na4A | Ce1 | 66.63(5) | |
| C2 | S2 | Ce12 | 109.20(7) | C5 | Na4A | S3 | 33.66(4) | |
| C2 | S2 | Na52 | 113.04(7) | C5 | Na4A | S4 | 55.98(6) | |
| Ce1 | S4 | Na34 | 84.41(2) | C5 | Na4A | S53 | 110.17(8) | |
| C6 | S4 | Ce1 | 107.25(7) | C6 | Na4A | Ce1 | 67.20(6) | |
| C6 | S4 | Na34 | 95.91(7) | C6 | Na4A | S3 | 55.29(5) | |
| C6 | S4 | Na4A | 70.15(8) | C6 | Na4A | S4 | 34.43(5) | |
| Na4A | S4 | Ce1 | 82.44(5) | C6 | Na4A | S53 | 116.09(8) | |
| Na4A | S4 | Na34 | 156.85(6) | C6 | Na4A | C5 | 27.20(6) | |
| Na13 | S5 | Ce13 | 127.07(3) | N41 | Na4A | Ce1 | 129.3(2) | |
| Na13 | S5 | Na4A3 | 112.67(6) | N41 | Na4A | S3 | 169.2(2) | |
| Na13 | S5 | Na4B3 | 79.52(5) | N41 | Na4A | S4 | 101.8(2) | |
| C9 | S5 | Ce13 | 107.91(7) | N41 | Na4A | S53 | 106.02(19) | |
| C9 | S5 | Na13 | 121.65(7) | N41 | Na4A | C5 | 137.3(2) | |
| C9 | S5 | Na4A3 | 89.97(9) | N41 | Na4A | C6 | 114.2(2) | |
| C9 | S5 | Na4B3 | 110.25(9) | C228 | Na4A | Ce1 | 139.8(2) | |
| Na4A3 | S5 | Ce13 | 82.84(5) | C228 | Na4A | S3 | 92.3(2) | |
| Na4A3 | S5 | Na4B3 | 33.25(7) | C228 | Na4A | S4 | 124.4(2) | |
| S53 | Na1 | Na17 | 126.06(4) | C228 | Na4A | S53 | 137.1(3) | |
| S53 | Na1 | Na4B | 50.78(5) | C228 | Na4A | C5 | 78.75(19) | |
| Na17 | Na1 | Na4B | 75.36(5) | C228 | Na4A | C6 | 91.2(2) | |
| N6 | Na1 | S53 | 88.85(6) | C228 | Na4A | N41 | 90.0(3) | |
| N6 | Na1 | Na17 | 118.41(7) | N40 | C42 | N407 | 69.9(9) | |
| N6 | Na1 | N40 | 89.21(15) | N407 | C42 | C447 | 97.6(6) | |
| N6 | Na1 | N407 | 79.45(15) | N40 | C42 | C447 | 156.4(5) | |
| N6 | Na1 | Na4B | 118.19(7) | C447 | C42 | C44 | 100.4(8) | |
| N6 | Na1 | N127 | 95.05(9) | Na1 | N40 | Na17 | 81.83(17) | |
| N6 | Na1 | N12 | 161.27(9) | C42 | N40 | Na1 | 131.1(5) | |
| N1 | Na1 | S53 | 107.88(6) | C42 | N40 | Na17 | 108.4(5) | |
| N1 | Na1 | Na17 | 113.81(5) | C42 | N40 | N407 | 55.0(5) | |
| N1 | Na1 | N6 | 95.60(8) | N407 | N40 | Na1 | 92.8(5) | |
| N1 | Na1 | N407 | 145.47(14) | N407 | N40 | Na17 | 64.0(4) | |
| N1 | Na1 | N40 | 165.82(18) | N46 | C47 | C48 | 180.0 | |
| N1 | Na1 | Na4B | 136.22(7) | S3 | Na4B | Na1 | 97.29(7) | |
| N1 | Na1 | N12 | 102.07(9) | S53 | Na4B | S3 | 77.05(6) | |
| N1 | Na1 | N127 | 81.76(8) | S53 | Na4B | Na1 | 49.70(4) | |
| N407 | Na1 | S53 | 106.17(12) | N41A | Na4B | S3 | 115.3(3) | |
| N40 | Na1 | S53 | 85.49(17) | N41A | Na4B | Na1 | 124.4(3) | |
| N407 | Na1 | Na17 | 45.60(12) | N41A | Na4B | N12 | 161.0(3) | |
| N40 | Na1 | Na17 | 52.57(16) | N12 | Na4B | S3 | 82.38(8) | |
| N40 | Na1 | N407 | 23.2(3) | N12 | Na4B | S53 | 83.10(8) | |
| N40 | Na1 | N127 | 84.54(18) | N12 | Na4B | Na1 | 41.59(6) | |
| N12 | Na1 | S53 | 91.56(7) | C22 | C21 | C56 | 44.4(5) | |
| N127 | Na1 | S53 | 169.24(6) | C18 | C21 | C56 | 26.8(8) | |
| N127 | Na1 | Na17 | 43.53(6) | C18 | C21 | C22 | 71.1(9) | |
| N12 | Na1 | Na17 | 48.10(6) | C56 | C22 | Na4A6 | 153.5(12) | |
| N12 | Na1 | N40 | 72.16(15) | C56 | C22 | C21 | 79.9(10) | |
| N127 | Na1 | N407 | 64.89(13) | C56 | C22 | C18 | 34.2(9) | |
| N12 | Na1 | N407 | 82.45(15) | C21 | C22 | Na4A6 | 121.7(8) | |
| N127 | Na1 | Na4B | 118.88(7) | C21 | C22 | C18 | 45.6(8) | |
| N12 | Na1 | Na4B | 50.51(8) | C18 | C22 | Na4A6 | 161.8(8) | |
| N12 | Na1 | N127 | 81.54(10) | C56 | C18 | N55 | 58.2(14) | |
| S71 | Na5 | S3 | 74.39(2) | C56 | C18 | C21 | 116(2) | |
| S71 | Na5 | S22 | 82.62(2) | C56 | C18 | C22 | 52.9(13) | |
| S3 | Na5 | S22 | 58.92(2) | C21 | C18 | N55 | 174.1(14) | |
| N10 | Na5 | S71 | 167.14(7) | C21 | C18 | C22 | 63.2(11) | |
| N10 | Na5 | S3 | 104.78(7) | C22 | C18 | N55 | 111.0(11) | |
| N10 | Na5 | S22 | 108.18(7) | C43A | N41A | Na4B | 150.3(12) | |
| N10 | Na5 | N44 | 79.74(8) | N41A | C43A | C45 | 177.5(13) | |
| N44 | Na5 | S71 | 87.42(6) | Na1 | N12 | Na17 | 88.37(8) | |
| N44 | Na5 | S3 | 90.89(6) | Na17 | N12 | Na4B | 107.34(11) | |
| N44 | Na5 | S22 | 149.74(7) | Na1 | N12 | Na4B | 87.90(9) | |
| N49 | Na5 | S71 | 92.52(8) | C17 | N12 | Na1 | 159.6(9) | |
| N49 | Na5 | S3 | 142.44(8) | C17 | N12 | Na17 | 111.7(9) | |
| N49 | Na5 | S22 | 84.90(7) | C5A | N12 | Na17 | 118.2(8) | |
| N49 | Na5 | N10 | 95.34(9) | C5A | N12 | Na1 | 144.3(10) | |
| N49 | Na5 | N44 | 124.17(10) | C5A | N12 | C17 | 20.6(19) | |
| S78 | Na3 | Ce14 | 46.228(16) | C28 | C23 | C17 | 69.4(12) | |
| S78 | Na3 | S88 | 67.57(2) | C28 | C23 | C5A | 83.9(14) | |
| S78 | Na3 | S44 | 84.34(3) | C5A | C23 | C17 | 14.7(14) | |
| S88 | Na3 | Ce14 | 46.073(16) | C23 | C28 | C17 | 74.9(11) | |
| S44 | Na3 | Ce14 | 46.880(16) | C23 | C28 | C5A | 60.9(10) | |
| S44 | Na3 | S88 | 79.56(3) | C17 | C28 | C5A | 14.1(13) | |
| N3 | Na3 | Ce14 | 108.79(6) | N12 | C17 | C23 | 143.9(18) | |
| N3 | Na3 | S78 | 83.15(5) | N12 | C17 | C28 | 177.2(17) | |
| N3 | Na3 | S88 | 150.19(6) | C28 | C17 | C23 | 35.7(6) | |
| N3 | Na3 | S44 | 92.53(6) | N12 | C5A | C23 | 176.8(14) | |
| N3 | Na3 | N9 | 85.25(9) | N12 | C5A | C28 | 145.8(17) | |
| N3 | Na3 | N52 | 104.79(10) | C23 | C5A | C28 | 35.2(6) | |
| N9 | Na3 | Ce14 | 137.37(9) | C50 | C20 | C50A | 24.0(5) | |
| N9 | Na3 | S78 | 168.19(7) | C19 | C20 | C50 | 80.0(9) | |
| N9 | Na3 | S88 | 123.69(8) | C19 | C20 | C50A | 56.1(8) | |
| N9 | Na3 | S44 | 93.96(8) | C20 | C19 | C50 | 52.1(7) | |
| N9 | Na3 | N52 | 86.63(10) | C20 | C19 | C50A | 71.7(10) | |
| N52 | Na3 | Ce14 | 125.21(7) | C50A | C19 | C50 | 19.7(6) | |
| N52 | Na3 | S78 | 98.48(7) | N49 | C50A | C20 | 127.4(11) | |
| N52 | Na3 | S88 | 85.68(8) | N49 | C50A | C19 | 177.8(11) | |
| N52 | Na3 | S44 | 162.65(9) | C50 | C50A | N49 | 65.7(14) | |
| S12 | Na2 | Ce1 | 46.55(2) | C50 | C50A | C20 | 61.8(16) | |
| S12 | Na2 | S63 | 83.06(3) | C50 | C50A | C19 | 114(2) | |
| S63 | Na2 | Ce1 | 46.63(2) | C19 | C50A | C20 | 52.2(10) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Ce11 | S7 | C13 | C14 | -32.85(18) | C50 | C20 | C50A | C19 | -174(2) | |
| Ce11 | S7 | C13 | C15 | 152.85(16) | C50 | C19 | C50A | C20 | 5(2) | |
| Ce12 | S1 | C1 | C3 | 176.48(12) | N55 | C56 | C21 | C22 | -177.4(12) | |
| Ce12 | S1 | C1 | C2 | 0.49(19) | N55 | C56 | C21 | C18 | 2.3(15) | |
| Ce1 | S3 | C5 | C6 | 11.89(19) | N55 | C56 | C18 | C21 | -178.2(12) | |
| Ce1 | S3 | C5 | C7 | -170.54(13) | N55 | C56 | C18 | C22 | -178.0(10) | |
| Ce1 | S3 | C5 | Na4A | 73.22(7) | C56 | N55 | C18 | C22 | 1.7(9) | |
| Ce11 | S8 | C14 | C13 | 34.11(18) | C56 | C21 | C22 | Na4A5 | 163.4(9) | |
| Ce11 | S8 | C14 | C16 | -146.29(15) | C56 | C21 | C22 | C18 | 0.2(10) | |
| Ce13 | S6 | C10 | C12 | -166.75(14) | C56 | C21 | C18 | C22 | -0.2(16) | |
| Ce13 | S6 | C10 | C9 | 17.68(19) | C56 | C22 | C18 | N55 | -1.9(9) | |
| Ce12 | S2 | C2 | C1 | 2.82(19) | C56 | C22 | C18 | C21 | 179.7(18) | |
| Ce12 | S2 | C2 | C4 | -177.04(13) | Na4A | S3 | C5 | C6 | -61.33(18) | |
| Ce1 | S4 | C6 | C5 | -12.4(2) | Na4A | S3 | C5 | C7 | 116.23(16) | |
| Ce1 | S4 | C6 | C8 | 169.38(15) | Na4A | S4 | C6 | C5 | 62.57(18) | |
| Ce1 | S4 | C6 | Na4A | -75.02(7) | Na4A | S4 | C6 | C8 | -115.60(18) | |
| Ce13 | S5 | C9 | C10 | -21.00(19) | Na4A3 | S5 | C9 | C10 | -103.47(18) | |
| Ce13 | S5 | C9 | C11 | 160.91(14) | Na4A3 | S5 | C9 | C11 | 78.44(16) | |
| S7 | C13 | C14 | S8 | -1.0(3) | Na4A | C5 | C6 | S4 | -61.61(16) | |
| S7 | C13 | C14 | C16 | 179.39(16) | Na4A | C5 | C6 | C8 | 116.57(19) | |
| S1 | C1 | C2 | S2 | -2.4(3) | Na4A5 | C22 | C18 | N55 | 127(3) | |
| S1 | C1 | C2 | C4 | 177.44(15) | Na4A5 | C22 | C18 | C56 | 129(3) | |
| S3 | C5 | C6 | S4 | 0.7(3) | Na4A5 | C22 | C18 | C21 | -52(3) | |
| S3 | C5 | C6 | C8 | 178.87(16) | N404 | C42 | N40 | Na14 | -37.3(4) | |
| S3 | C5 | C6 | Na4A | 62.30(15) | N404 | C42 | N40 | Na1 | 58.0(6) | |
| S6 | C10 | C9 | S5 | 2.6(3) | Na4B | S3 | C5 | C6 | -85.56(18) | |
| S6 | C10 | C9 | C11 | -179.35(15) | Na4B | S3 | C5 | C7 | 92.00(15) | |
| Na13 | S5 | C9 | C10 | 139.62(15) | Na4B3 | S5 | C9 | C10 | -130.40(17) | |
| Na13 | S5 | C9 | C11 | -38.47(19) | Na4B3 | S5 | C9 | C11 | 51.51(17) | |
| Na1 | N12 | C17 | C23 | -53(4) | C21 | C56 | C22 | Na4A5 | -147.0(18) | |
| Na14 | N12 | C17 | C23 | 118(2) | C21 | C56 | C22 | C18 | -0.2(13) | |
| Na14 | N12 | C5A | C28 | -72(2) | C21 | C56 | C18 | N55 | 178.2(12) | |
| Na1 | N12 | C5A | C28 | 154.2(14) | C21 | C56 | C18 | C22 | 0.3(18) | |
| Na51 | S7 | C13 | C14 | -136.94(14) | C21 | C22 | C18 | N55 | 178.4(12) | |
| Na51 | S7 | C13 | C15 | 48.8(2) | C21 | C22 | C18 | C56 | -179.7(18) | |
| Na5 | S3 | C5 | C6 | 111.98(17) | C22 | C56 | C21 | C18 | 180(2) | |
| Na5 | S3 | C5 | C7 | -70.46(15) | C22 | C56 | C18 | N55 | 178.0(10) | |
| Na5 | S3 | C5 | Na4A | 173.31(6) | C22 | C56 | C18 | C21 | -0.3(18) | |
| Na52 | S2 | C2 | C1 | 98.45(17) | C22 | C21 | C18 | C56 | 0.2(16) | |
| Na52 | S2 | C2 | C4 | -81.41(16) | C18 | N55 | C56 | C21 | -1.4(9) | |
| Na5 | N49 | C50 | C19 | 72(3) | C18 | C56 | C21 | C22 | -180(2) | |
| Na5 | N49 | C50 | C50A | 74(4) | C18 | C56 | C22 | Na4A5 | -146.8(19) | |
| Na5 | N49 | C50A | C50 | -159.5(13) | C18 | C56 | C22 | C21 | 0.2(13) | |
| Na5 | N49 | C50A | C20 | -162.2(8) | C18 | C21 | C22 | C56 | -0.2(10) | |
| Na35 | S7 | C13 | C14 | 54.73(17) | C18 | C21 | C22 | Na4A5 | 163.2(8) | |
| Na35 | S7 | C13 | C15 | -119.57(17) | C23 | C28 | C5A | N12 | -175(3) | |
| Na35 | S8 | C14 | C13 | -48.81(16) | C28 | C23 | C17 | N12 | -175(3) | |
| Na35 | S8 | C14 | C16 | 130.80(16) | C17 | N12 | C5A | C28 | 5(3) | |
| Na36 | S4 | C6 | C5 | -98.41(18) | C17 | C23 | C28 | C5A | 2.6(13) | |
| Na36 | S4 | C6 | C8 | 83.42(17) | C17 | C23 | C5A | C28 | -10(5) | |
| Na36 | S4 | C6 | Na4A | -160.98(6) | C17 | C28 | C5A | N12 | -5(3) | |
| Na22 | S1 | C1 | C3 | -90.31(15) | C17 | C28 | C5A | C23 | 170(5) | |
| Na22 | S1 | C1 | C2 | 93.69(17) | C5A | N12 | C17 | C23 | 5(2) | |
| Na23 | S6 | C10 | C12 | 106.66(16) | C5A | C23 | C28 | C17 | -2.6(13) | |
| Na23 | S6 | C10 | C9 | -68.91(18) | C5A | C23 | C17 | N12 | -5(2) | |
| C3 | C1 | C2 | S2 | -178.36(15) | C5A | C23 | C17 | C28 | 170(5) | |
| C3 | C1 | C2 | C4 | 1.5(3) | C5A | C28 | C17 | C23 | -9(5) | |
| C12 | C10 | C9 | S5 | -172.88(16) | C20 | C50 | C19 | C50A | -174(3) | |
| C12 | C10 | C9 | C11 | 5.2(3) | C20 | C50 | C50A | N49 | -177.5(11) | |
| N49 | C50 | C19 | C20 | 176.4(16) | C20 | C50 | C50A | C19 | 5(2) | |
| N49 | C50 | C19 | C50A | 2.9(16) | C20 | C19 | C50A | C50 | -5(2) | |
| N49 | C50 | C50A | C20 | 177.5(11) | C19 | C50 | C20 | C50A | 5(2) | |
| N49 | C50 | C50A | C19 | -177.7(13) | C19 | C50 | C50A | N49 | 177.7(13) | |
| C15 | C13 | C14 | S8 | 173.05(17) | C19 | C50 | C50A | C20 | -5(2) | |
| C15 | C13 | C14 | C16 | -6.5(3) | C19 | C20 | C50A | N49 | 177.3(15) | |
| C7 | C5 | C6 | S4 | -176.79(15) | C19 | C20 | C50A | C50 | 174(2) | |
| C7 | C5 | C6 | C8 | 1.4(3) | C50A | N49 | C50 | C19 | -2.1(12) | |
| C7 | C5 | C6 | Na4A | -115.18(18) | C50A | C50 | C20 | C19 | -5(2) | |
| C50 | N49 | C50A | C20 | -2.7(13) | C50A | C50 | C19 | C20 | 174(3) | |
| C50 | C20 | C19 | C50A | 2.3(10) | C50A | C20 | C19 | C50 | -2.3(10) | |
| C50 | C20 | C50A | N49 | 2.8(13) |
| Atom | Occupancy | Atom | Occupancy | Atom | Occupancy | ||
|---|---|---|---|---|---|---|---|
| C50 | 0.5 | C43 | 0.5 | N41 | 0.5 | ||
| C56 | 0.5 | Na4A | 0.444(3) | N40 | 0.5 | ||
| Na4B | 0.556(3) | C44 | 0.5 | C21 | 0.5 | ||
| C22 | 0.5 | C18 | 0.5 | N41A | 0.5 | ||
| C43A | 0.5 | C23 | 0.5 | C28 | 0.5 | ||
| C17 | 0.5 | C5A | 0.5 | C20 | 0.5 | ||
| C19 | 0.5 | C50A | 0.5 |
Experimental
Single crystals of C28CeN14Na5S8 [CeMNT_020521_0m] 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 [CeMNT_020521_0m]
Crystal Data for C28CeN14Na5S8 (M =1043.97 g/mol): monoclinic, space group C2/c (no. 15), a = 36.555(3) Å, b = 13.7610(11) Å, c = 19.5407(15) Å, β = 109.116(2)°, V = 9287.6(13) Å3, Z = 8, T = 100.00 K, μ(MoKα) = 1.424 mm-1, Dcalc = 1.493 g/cm3, 203886 reflections measured (3.648° ≤ 2Θ ≤ 71.388°), 21446 unique (Rint = 0.0580, Rsigma = 0.0308) which were used in all calculations. The final R1 was 0.0360 (I > 2σ(I)) and wR2 was 0.0865 (all data).
Refinement model description
Number of restraints - 42, number of constraints - unknown.
Details:
1. Restrained distances
N41A-C43A
1.15 with sigma of 0.02
C45-C43
1.49 with sigma of 0.02
N41-C43
1.15 with sigma of 0.02
N41A-C43A = N41-C43
1.14 with sigma of 0.02
N12-C17 ≈ N12-C5A
with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C21 ≈ C18 ≈ C22 ≈ C56: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
3. Others
Sof(Na4B)=1-FVAR(1)
Sof(Na4A)=FVAR(1)
Fixed Sof: C50(0.5) C43(0.5) N41(0.5) C56(0.5) N40(0.5) C44(0.5) C21(0.5)
C22(0.5) C18(0.5) N41A(0.5) C43A(0.5) C23(0.5) C28(0.5) C17(0.5) C5A(0.5)
C20(0.5) C19(0.5) C50A(0.5)
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.