Identification code | 3167tri |
Empirical formula | C40H104K4Li4O12Si8 |
Formula weight | 1186.11 |
Temperature/K | 173.15 |
Crystal system | orthorhombic |
Space group | Pbca |
a/Å | 13.9966(5) |
b/Å | 22.8582(8) |
c/Å | 44.793(2) |
α/° | 90 |
β/° | 90 |
γ/° | 90 |
Volume/Å3 | 14330.9(10) |
Z | 8 |
ρcalcg/cm3 | 1.099 |
μ/mm‑1 | 0.424 |
F(000) | 5120.0 |
Crystal size/mm3 | 0.35 × 0.29 × 0.24 |
Radiation | MoKα (λ = 0.71073) |
2Θ range for data collection/° | 4.368 to 51.998 |
Index ranges | -17 ≤ h ≤ 17, -28 ≤ k ≤ 28, -55 ≤ l ≤ 55 |
Reflections collected | 189441 |
Independent reflections | 14062 [Rint = 0.1146, Rsigma = 0.0569] |
Data/restraints/parameters | 14062/470/821 |
Goodness-of-fit on F2 | 1.131 |
Final R indexes [I>=2σ (I)] | R1 = 0.0796, wR2 = 0.1756 |
Final R indexes [all data] | R1 = 0.1202, wR2 = 0.1933 |
Largest diff. peak/hole / e Å-3 | 0.47/-0.56 |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
K1 | 11499.8(8) | 1430.2(5) | 1021.3(3) | 44.2(3) |
K2 | 11267.1(8) | 61.2(5) | 1558.1(3) | 45.5(3) |
K3 | 7823.8(8) | 1359.4(5) | 1543.4(3) | 45.4(3) |
K4 | 7969.8(7) | 303.7(4) | 841.2(3) | 40.0(3) |
Si1 | 12518.6(11) | 1403.5(8) | 1768.0(4) | 56.0(4) |
Si2 | 12659.7(10) | -24.4(7) | 875.8(4) | 51.2(4) |
Si3 | 9863.6(10) | 1103.2(7) | 404.6(3) | 46.2(4) |
Si4 | 9765.1(12) | 2465.5(6) | 1402.3(4) | 54.5(4) |
Si5 | 9626.3(10) | -880.2(6) | 1085.8(3) | 43.2(3) |
Si6 | 9313.5(13) | 521.6(8) | 2089.9(4) | 64.0(5) |
Si7 | 6831.3(10) | 1746.1(6) | 810.0(4) | 45.4(4) |
Si8 | 6582.3(10) | -54.6(7) | 1509.8(4) | 56.6(4) |
O1 | 11550(2) | 1227.1(15) | 1605.1(8) | 46.7(9) |
O2 | 11680(2) | 268.3(14) | 980.3(7) | 42.3(8) |
O3 | 9781(2) | 926.0(13) | 747.2(7) | 36.4(7) |
O4 | 9695(2) | 1793.3(13) | 1317.1(7) | 39.6(8) |
O5 | 9647(2) | -208.2(13) | 1179.2(7) | 39.6(8) |
O6 | 9500(2) | 659.7(14) | 1747.3(7) | 42.6(8) |
O7 | 7764(2) | 1456.8(13) | 945.3(8) | 39.9(8) |
O8 | 7602(2) | 216.2(13) | 1430.9(8) | 43.1(8) |
C1 | 12332(5) | 1914(3) | 2088.8(16) | 82(2) |
C2 | 13392(5) | 1768(4) | 1506.9(18) | 108(3) |
C3 | 13162(4) | 751(3) | 1918.6(15) | 77(2) |
C4 | 13561(4) | 530(3) | 757.5(17) | 84(2) |
C5 | 12519(5) | -545(3) | 556.8(15) | 80(2) |
C6 | 13232(4) | -461(3) | 1181.2(16) | 73.2(19) |
C7 | 10956(5) | 804(4) | 231.9(15) | 87(2) |
C8 | 9886(5) | 1914(3) | 370.3(15) | 76(2) |
C9 | 8842(5) | 838(3) | 182.8(14) | 71.6(18) |
C10 | 8801(5) | 2891(3) | 1221.0(17) | 88(2) |
C11 | 10937(6) | 2785(3) | 1293(2) | 101(3) |
C12 | 9666(6) | 2556(3) | 1812.0(17) | 93(2) |
C13 | 8525(4) | -1241(2) | 1223.0(15) | 62.3(16) |
C14 | 10647(4) | -1304(3) | 1237.6(15) | 65.0(17) |
C15 | 9657(4) | -949(3) | 672.1(13) | 64.3(16) |
C16 | 8114(6) | 795(4) | 2218.2(17) | 109(3) |
C17 | 10261(7) | 770(5) | 2332.0(17) | 142(4) |
C18 | 9194(7) | -280(4) | 2145(2) | 127(4) |
C19 | 5998(4) | 2008(3) | 1110.1(15) | 69.7(18) |
C20 | 6129(4) | 1223(3) | 573.5(16) | 74(2) |
C21 | 7069(4) | 2395(3) | 567.6(15) | 65.7(17) |
C22 | 5751(5) | 498(3) | 1669(2) | 114(3) |
C23 | 6613(5) | -652(3) | 1788.1(16) | 78(2) |
C24 | 5969(4) | -358(3) | 1170.9(17) | 84(2) |
Li1 | 10244(6) | 1286(4) | 1602(2) | 45(2) |
Li2 | 10388(5) | 275(3) | 923.1(18) | 36.5(18) |
Li3 | 8885(5) | 138(3) | 1478.0(19) | 42.0(19) |
Li4 | 9073(6) | 1486(3) | 978.3(19) | 40.5(19) |
O9B | 12430(30) | 2244(12) | 662(8) | 78(7) |
O10B | 6890(30) | -398(19) | 453(12) | 68(11) |
O11B | 6830(110) | 2190(70) | 1900(40) | 72(8) |
O12B | 11810(20) | -793(14) | 1968(6) | 84(5) |
C25B | 12632(19) | 2061(13) | 323(5) | 112(10) |
C26B | 13594(18) | 2267(11) | 279(6) | 93(7) |
C27B | 13580(40) | 2808(18) | 436(11) | 190(30) |
C28B | 12960(20) | 2637(13) | 715(6) | 116(11) |
C29B | 6970(50) | -1020(20) | 494(17) | 130(20) |
C30B | 6040(60) | -1240(30) | 289(17) | 150(30) |
C31B | 5540(30) | -710(20) | 175(13) | 83(11) |
C32B | 6200(40) | -269(19) | 273(12) | 79(12) |
C33B | 6280(40) | 2045(17) | 2152(10) | 77(8) |
C34B | 5820(40) | 2630(30) | 2213(14) | 90(8) |
C35B | 5560(40) | 2760(20) | 1966(11) | 93(8) |
C36B | 6640(40) | 2750(30) | 1864(12) | 82(8) |
C37B | 12553(19) | -1179(11) | 1914(5) | 142(10) |
C38B | 13145(16) | -1336(10) | 2180(6) | 124(8) |
C39B | 12290(20) | -1312(12) | 2391(5) | 125(8) |
C40B | 11691(15) | -787(11) | 2284(4) | 143(10) |
O9A | 12510(20) | 2073(10) | 624(6) | 69(5) |
O10A | 7141(13) | -472(8) | 426(4) | 47(3) |
O11A | 6810(40) | 2100(20) | 1911(13) | 65(4) |
O12A | 12030(40) | -740(20) | 1967(13) | 130(15) |
C25A | 12228(13) | 2594(16) | 444(9) | 210(20) |
C26A | 13092(14) | 2709(13) | 260(4) | 107(8) |
C27A | 13851(15) | 2568(14) | 480(8) | 109(11) |
C28A | 13470(14) | 2222(13) | 685(5) | 132(11) |
C29A | 6959(16) | -1092(9) | 448(5) | 63(4) |
C30A | 5925(16) | -1161(11) | 402(5) | 87(5) |
C31A | 5753(16) | -683(13) | 181(6) | 112(9) |
C32A | 6564(15) | -298(8) | 172(4) | 62(4) |
C33A | 5932(10) | 1930(6) | 2045(4) | 79(4) |
C34A | 5478(13) | 2444(6) | 2188(5) | 88(4) |
C35A | 5968(12) | 2952(5) | 2015(4) | 88(4) |
C36A | 6949(11) | 2715(8) | 1953(5) | 84(4) |
C37A | 13000(20) | -858(18) | 2033(9) | 166(15) |
C38A | 12720(40) | -1300(30) | 2271(15) | 220(30) |
C39A | 11750(30) | -1484(19) | 2320(10) | 197(19) |
C40A | 11410(20) | -1309(15) | 2055(7) | 149(13) |
Atom | U11 | U22 | U33 | U23 | U13 | U12 |
---|---|---|---|---|---|---|
K1 | 40.9(6) | 46.7(6) | 44.8(6) | 6.5(5) | -2.3(5) | -12.3(5) |
K2 | 41.2(6) | 50.0(6) | 45.2(6) | 7.8(5) | -2.9(5) | 3.8(5) |
K3 | 45.1(6) | 38.9(6) | 52.2(7) | -4.0(5) | 7.7(5) | 3.7(5) |
K4 | 32.2(5) | 34.5(5) | 53.1(7) | -1.4(5) | -1.9(5) | -2.0(4) |
Si1 | 37.1(8) | 81.6(12) | 49.2(9) | -3.2(8) | -8.4(7) | -7.0(8) |
Si2 | 26.6(7) | 64.1(10) | 63.0(10) | -4.7(8) | 1.7(7) | -0.8(7) |
Si3 | 43.5(8) | 54.5(9) | 40.6(8) | 3.8(7) | -0.6(7) | -2.0(7) |
Si4 | 57.5(10) | 35.1(8) | 70.9(11) | -7.4(7) | -10.2(8) | 0.6(7) |
Si5 | 37.4(7) | 37.0(7) | 55.1(9) | -2.8(7) | 1.0(7) | -1.4(6) |
Si6 | 72.5(11) | 71.8(11) | 47.6(10) | 12.7(8) | 15.1(9) | 16.4(9) |
Si7 | 33.8(7) | 39.6(7) | 62.8(10) | -0.7(7) | -4.2(7) | 4.3(6) |
Si8 | 34.8(8) | 51.9(9) | 82.9(12) | 3.1(8) | 18.5(8) | -3.4(7) |
O1 | 35.5(18) | 57(2) | 48(2) | 2.3(17) | -5.4(16) | -4.0(16) |
O2 | 28.6(16) | 51(2) | 48(2) | 3.2(16) | -1.0(15) | 0.2(15) |
O3 | 34.8(17) | 38.7(17) | 35.7(18) | 0.4(14) | 1.2(14) | 4.2(14) |
O4 | 38.4(18) | 33.8(17) | 47(2) | 0.7(15) | -5.1(15) | -1.1(14) |
O5 | 34.6(17) | 34.8(17) | 49(2) | 1.3(15) | 6.6(15) | -1.3(14) |
O6 | 46.7(19) | 42.2(19) | 39(2) | 0.3(15) | 4.6(15) | -7.2(15) |
O7 | 31.9(17) | 33.0(17) | 55(2) | 1.1(15) | -2.1(15) | 1.2(14) |
O8 | 33.2(17) | 38.0(18) | 58(2) | 0.8(16) | 9.6(16) | -1.1(14) |
C1 | 67(4) | 87(5) | 91(5) | -27(4) | -18(4) | -8(4) |
C2 | 60(4) | 173(9) | 92(6) | 4(6) | -5(4) | -52(5) |
C3 | 53(4) | 113(6) | 65(4) | -21(4) | -17(3) | 22(4) |
C4 | 45(4) | 104(5) | 102(6) | 4(4) | 20(4) | -13(4) |
C5 | 56(4) | 103(5) | 82(5) | -26(4) | 7(4) | 14(4) |
C6 | 38(3) | 82(4) | 100(5) | -3(4) | -15(3) | 13(3) |
C7 | 73(5) | 133(7) | 55(4) | -1(4) | 6(3) | 28(4) |
C8 | 72(4) | 76(4) | 78(5) | 28(4) | -16(4) | -11(4) |
C9 | 74(4) | 89(5) | 51(4) | -2(3) | -6(3) | -24(4) |
C10 | 103(6) | 49(4) | 111(6) | -11(4) | -30(5) | 23(4) |
C11 | 116(6) | 49(4) | 138(8) | 0(4) | -4(6) | -28(4) |
C12 | 103(6) | 81(5) | 94(6) | -29(4) | -26(5) | 16(4) |
C13 | 54(3) | 39(3) | 94(5) | 1(3) | 10(3) | -7(3) |
C14 | 60(4) | 52(3) | 83(5) | -1(3) | -1(3) | 2(3) |
C15 | 62(4) | 65(4) | 67(4) | -13(3) | -6(3) | 5(3) |
C16 | 117(7) | 146(8) | 63(5) | 4(5) | 20(5) | 21(6) |
C17 | 154(9) | 225(12) | 49(5) | 1(6) | -18(5) | -98(8) |
C18 | 135(8) | 122(8) | 122(8) | 55(6) | 4(6) | -24(6) |
C19 | 46(3) | 78(4) | 85(5) | 6(4) | 1(3) | 15(3) |
C20 | 51(4) | 63(4) | 108(6) | -12(4) | -24(4) | 4(3) |
C21 | 56(4) | 57(4) | 84(5) | 16(3) | -10(3) | 9(3) |
C22 | 68(5) | 87(5) | 187(9) | -8(6) | 65(6) | 3(4) |
C23 | 75(4) | 70(4) | 90(5) | 2(4) | 23(4) | -26(4) |
C24 | 38(3) | 106(6) | 107(6) | 16(5) | -10(3) | -18(3) |
Li1 | 37(4) | 48(5) | 49(5) | 3(4) | -2(4) | -9(4) |
Li2 | 25(4) | 34(4) | 50(5) | 2(4) | 3(3) | 0(3) |
Li3 | 33(4) | 40(4) | 53(5) | 2(4) | 7(4) | -2(3) |
Li4 | 37(4) | 32(4) | 52(5) | 3(4) | 1(4) | 3(3) |
O9B | 110(14) | 51(14) | 73(11) | 18(9) | 19(8) | -39(11) |
O10B | 42(18) | 41(10) | 120(20) | -23(11) | -23(14) | 4(11) |
O11B | 87(16) | 51(13) | 79(15) | -1(14) | 25(12) | 12(12) |
O12B | 91(10) | 96(13) | 65(8) | 22(7) | -22(7) | 14(7) |
C25B | 124(17) | 132(19) | 80(12) | -12(11) | 30(12) | -75(15) |
C26B | 80(12) | 96(14) | 102(15) | 16(11) | 24(11) | 0(11) |
C27B | 300(50) | 120(20) | 140(30) | -20(20) | 100(30) | -160(30) |
C28B | 120(20) | 120(19) | 109(16) | -29(14) | 38(15) | -78(16) |
C29B | 120(30) | 40(13) | 220(60) | 10(20) | -100(30) | -40(19) |
C30B | 230(50) | 77(14) | 160(50) | -10(30) | -140(40) | -50(30) |
C31B | 29(13) | 120(20) | 100(30) | -29(18) | 2(11) | 0(12) |
C32B | 100(30) | 68(12) | 60(30) | -15(17) | -29(19) | 4(17) |
C33B | 106(17) | 55(13) | 70(15) | 11(11) | 28(13) | 12(12) |
C34B | 97(17) | 72(16) | 102(13) | -4(13) | 31(12) | 28(13) |
C35B | 101(15) | 68(15) | 111(15) | -1(14) | 0(15) | 30(13) |
C36B | 107(16) | 56(11) | 82(16) | 21(13) | 16(13) | 12(14) |
C37B | 180(20) | 150(20) | 98(11) | 27(13) | 5(11) | 87(18) |
C38B | 128(14) | 70(11) | 173(18) | -27(12) | -60(11) | 33(11) |
C39B | 200(20) | 98(15) | 74(10) | 29(10) | -54(10) | 3(16) |
C40B | 155(16) | 200(20) | 76(9) | 45(13) | 9(11) | 82(14) |
O9A | 77(7) | 53(11) | 77(10) | 8(7) | 2(7) | -31(8) |
O10A | 40(7) | 42(5) | 58(5) | 3(4) | -11(5) | -3(5) |
O11A | 85(8) | 45(7) | 66(6) | -4(6) | 16(6) | 8(5) |
O12A | 130(20) | 90(20) | 160(30) | 41(15) | -50(20) | 21(16) |
C25A | 69(8) | 240(30) | 320(40) | 210(30) | 6(13) | -20(14) |
C26A | 107(12) | 129(18) | 85(12) | 44(11) | -10(8) | -48(13) |
C27A | 64(8) | 140(30) | 125(19) | 50(17) | -15(9) | -52(10) |
C28A | 82(11) | 170(20) | 141(18) | 87(16) | -16(11) | -54(12) |
C29A | 76(8) | 43(6) | 71(8) | -3(6) | -11(7) | 5(7) |
C30A | 96(8) | 84(11) | 80(11) | -1(8) | -30(9) | -49(7) |
C31A | 82(12) | 121(15) | 132(17) | 29(11) | -71(13) | -25(9) |
C32A | 91(12) | 53(6) | 42(8) | -2(5) | -14(6) | 0(6) |
C33A | 76(7) | 55(5) | 107(10) | -14(6) | 17(6) | -2(5) |
C34A | 88(9) | 62(8) | 113(9) | -9(7) | 26(7) | 7(6) |
C35A | 94(9) | 42(5) | 127(10) | -2(6) | 27(8) | 11(5) |
C36A | 80(8) | 53(6) | 118(12) | -18(8) | 15(7) | 6(6) |
C37A | 146(19) | 170(30) | 180(30) | 60(20) | -100(20) | 4(18) |
C38A | 210(30) | 210(50) | 230(60) | 120(40) | -90(40) | 20(40) |
C39A | 260(40) | 160(30) | 180(30) | 80(20) | -120(30) | -70(30) |
C40A | 180(20) | 150(20) | 110(20) | 50(20) | -36(19) | -26(19) |
Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
---|---|---|---|---|---|---|
K1 | K2 | 3.9601(15) | Si7 | C19 | 1.878(6) | |
K1 | O1 | 2.657(4) | Si7 | C20 | 1.877(6) | |
K1 | O2 | 2.674(3) | Si7 | C21 | 1.868(6) | |
K1 | O3 | 2.936(3) | Si8 | O8 | 1.595(3) | |
K1 | O4 | 2.971(3) | Si8 | C22 | 1.859(7) | |
K1 | Li1 | 3.155(9) | Si8 | C23 | 1.850(7) | |
K1 | Li2 | 3.096(7) | Si8 | C24 | 1.877(7) | |
K1 | Li4 | 3.404(8) | O1 | Li1 | 1.833(9) | |
K1 | O9B | 2.78(3) | O2 | Li2 | 1.826(8) | |
K1 | O9A | 2.71(3) | O3 | Li2 | 1.885(8) | |
K2 | O1 | 2.702(4) | O3 | Li4 | 1.922(8) | |
K2 | O2 | 2.694(3) | O4 | Li1 | 1.887(9) | |
K2 | O5 | 2.898(3) | O4 | Li4 | 1.884(9) | |
K2 | O6 | 2.950(3) | O5 | Li2 | 1.901(8) | |
K2 | Li1 | 3.151(9) | O5 | Li3 | 1.886(9) | |
K2 | Li2 | 3.138(8) | O6 | Li1 | 1.887(9) | |
K2 | Li3 | 3.358(8) | O6 | Li3 | 1.902(9) | |
K2 | O12B | 2.79(3) | O7 | Li4 | 1.840(8) | |
K2 | O12A | 2.79(5) | O8 | Li3 | 1.817(8) | |
K3 | K4 | 3.9699(15) | Li1 | Li3 | 3.288(11) | |
K3 | O4 | 2.978(3) | Li1 | Li4 | 3.270(12) | |
K3 | O6 | 2.983(4) | Li2 | Li3 | 3.271(11) | |
K3 | O7 | 2.690(4) | Li2 | Li4 | 3.333(10) | |
K3 | O8 | 2.680(3) | O9B | C25B | 1.60(4) | |
K3 | Li1 | 3.402(8) | O9B | C28B | 1.19(4) | |
K3 | Li3 | 3.175(8) | O10B | C29B | 1.43(6) | |
K3 | Li4 | 3.090(8) | O10B | C32B | 1.28(6) | |
K3 | O11B | 2.85(16) | O11B | C33B | 1.39(16) | |
K3 | O11A | 2.76(5) | O11B | C36B | 1.33(18) | |
K4 | O3 | 2.937(3) | O12B | C37B | 1.38(4) | |
K4 | O5 | 3.029(3) | O12B | C40B | 1.43(4) | |
K4 | O7 | 2.692(3) | C25B | C26B | 1.44(3) | |
K4 | O8 | 2.699(4) | C26B | C27B | 1.42(5) | |
K4 | Li2 | 3.404(7) | C27B | C28B | 1.57(4) | |
K4 | Li3 | 3.149(9) | C29B | C30B | 1.67(9) | |
K4 | Li4 | 3.174(8) | C30B | C31B | 1.49(10) | |
K4 | O10B | 2.81(5) | C31B | C32B | 1.43(5) | |
K4 | O10A | 2.821(19) | C33B | C34B | 1.51(6) | |
Si1 | O1 | 1.591(3) | C34B | C35B | 1.20(8) | |
Si1 | C1 | 1.870(7) | C35B | C36B | 1.59(7) | |
Si1 | C2 | 1.885(7) | C37B | C38B | 1.49(3) | |
Si1 | C3 | 1.868(7) | C38B | C39B | 1.52(4) | |
Si2 | O2 | 1.596(3) | C39B | C40B | 1.54(3) | |
Si2 | C4 | 1.866(6) | O9A | C25A | 1.49(4) | |
Si2 | C5 | 1.870(7) | O9A | C28A | 1.41(3) | |
Si2 | C6 | 1.873(6) | O10A | C29A | 1.44(2) | |
Si3 | O3 | 1.592(3) | O10A | C32A | 1.45(2) | |
Si3 | C7 | 1.845(6) | O11A | C33A | 1.43(5) | |
Si3 | C8 | 1.861(6) | O11A | C36A | 1.42(5) | |
Si3 | C9 | 1.843(6) | O12A | C37A | 1.41(5) | |
Si4 | O4 | 1.586(3) | O12A | C40A | 1.62(6) | |
Si4 | C10 | 1.851(6) | C25A | C26A | 1.49(3) | |
Si4 | C11 | 1.861(8) | C26A | C27A | 1.48(4) | |
Si4 | C12 | 1.852(8) | C27A | C28A | 1.32(3) | |
Si5 | O5 | 1.592(3) | C29A | C30A | 1.47(3) | |
Si5 | C13 | 1.853(5) | C30A | C31A | 1.49(4) | |
Si5 | C14 | 1.855(6) | C31A | C32A | 1.44(2) | |
Si5 | C15 | 1.860(6) | C33A | C34A | 1.481(18) | |
Si6 | O6 | 1.588(4) | C34A | C35A | 1.55(2) | |
Si6 | C16 | 1.882(8) | C35A | C36A | 1.501(18) | |
Si6 | C17 | 1.805(8) | C37A | C38A | 1.52(6) | |
Si6 | C18 | 1.857(9) | C38A | C39A | 1.43(6) | |
Si7 | O7 | 1.584(3) | C39A | C40A | 1.34(4) |
Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
---|---|---|---|---|---|---|---|---|
O1 | K1 | K2 | 42.81(8) | Li1 | O1 | K1 | 87.3(3) | |
O1 | K1 | O2 | 83.77(11) | Li1 | O1 | K2 | 85.7(3) | |
O1 | K1 | O3 | 111.38(10) | K1 | O2 | K2 | 95.07(11) | |
O1 | K1 | O4 | 68.44(10) | Si2 | O2 | K1 | 121.14(17) | |
O1 | K1 | Li1 | 35.47(17) | Si2 | O2 | K2 | 113.10(17) | |
O1 | K1 | Li2 | 90.23(17) | Si2 | O2 | Li2 | 144.4(3) | |
O1 | K1 | Li4 | 95.09(16) | Li2 | O2 | K1 | 84.7(3) | |
O1 | K1 | O9B | 132.3(8) | Li2 | O2 | K2 | 85.6(3) | |
O1 | K1 | O9A | 136.7(6) | K1 | O3 | K4 | 146.85(12) | |
O2 | K1 | K2 | 42.65(7) | Si3 | O3 | K1 | 104.12(15) | |
O2 | K1 | O3 | 70.03(9) | Si3 | O3 | K4 | 108.90(15) | |
O2 | K1 | O4 | 112.83(9) | Si3 | O3 | Li2 | 124.8(3) | |
O2 | K1 | Li1 | 90.30(17) | Si3 | O3 | Li4 | 112.8(3) | |
O2 | K1 | Li2 | 35.98(15) | Li2 | O3 | K1 | 76.5(2) | |
O2 | K1 | Li4 | 97.33(15) | Li2 | O3 | K4 | 86.9(2) | |
O2 | K1 | O9B | 125.5(7) | Li2 | O3 | Li4 | 122.2(4) | |
O2 | K1 | O9A | 116.4(5) | Li4 | O3 | K1 | 86.3(3) | |
O3 | K1 | K2 | 82.89(7) | Li4 | O3 | K4 | 78.5(2) | |
O3 | K1 | O4 | 66.39(9) | K1 | O4 | K3 | 143.76(11) | |
O3 | K1 | Li1 | 81.21(16) | Si4 | O4 | K1 | 108.96(16) | |
O3 | K1 | Li2 | 36.29(15) | Si4 | O4 | K3 | 107.18(16) | |
O3 | K1 | Li4 | 34.30(15) | Si4 | O4 | Li1 | 114.0(3) | |
O4 | K1 | K2 | 83.11(7) | Si4 | O4 | Li4 | 125.7(3) | |
O4 | K1 | Li1 | 35.72(17) | Li1 | O4 | K1 | 77.5(3) | |
O4 | K1 | Li2 | 82.75(15) | Li1 | O4 | K3 | 85.6(3) | |
O4 | K1 | Li4 | 33.51(15) | Li4 | O4 | K1 | 86.0(3) | |
Li1 | K1 | K2 | 51.05(16) | Li4 | O4 | K3 | 75.2(3) | |
Li1 | K1 | Li4 | 59.7(2) | Li4 | O4 | Li1 | 120.2(4) | |
Li2 | K1 | K2 | 51.03(15) | K2 | O5 | K4 | 144.79(12) | |
Li2 | K1 | Li1 | 75.4(2) | Si5 | O5 | K2 | 111.91(16) | |
Li2 | K1 | Li4 | 61.48(18) | Si5 | O5 | K4 | 103.13(15) | |
Li4 | K1 | K2 | 88.97(13) | Si5 | O5 | Li2 | 114.4(3) | |
O9B | K1 | K2 | 156.6(9) | Si5 | O5 | Li3 | 125.5(3) | |
O9B | K1 | O3 | 113.9(9) | Li2 | O5 | K2 | 78.7(3) | |
O9B | K1 | O4 | 118.0(8) | Li2 | O5 | K4 | 84.0(2) | |
O9B | K1 | Li1 | 143.8(7) | Li3 | O5 | K2 | 86.4(3) | |
O9B | K1 | Li2 | 136.3(7) | Li3 | O5 | K4 | 75.8(3) | |
O9B | K1 | Li4 | 114.2(9) | Li3 | O5 | Li2 | 119.5(4) | |
O9A | K1 | K2 | 150.6(6) | K2 | O6 | K3 | 145.08(12) | |
O9A | K1 | O3 | 111.5(6) | Si6 | O6 | K2 | 108.86(17) | |
O9A | K1 | O4 | 125.9(6) | Si6 | O6 | K3 | 105.84(16) | |
O9A | K1 | Li1 | 152.9(5) | Si6 | O6 | Li1 | 125.1(3) | |
O9A | K1 | Li2 | 129.2(5) | Si6 | O6 | Li3 | 114.4(3) | |
O9A | K1 | Li4 | 117.7(7) | Li1 | O6 | K2 | 77.9(3) | |
O1 | K2 | K1 | 41.92(8) | Li1 | O6 | K3 | 85.5(3) | |
O1 | K2 | O5 | 111.70(10) | Li1 | O6 | Li3 | 120.4(4) | |
O1 | K2 | O6 | 69.10(9) | Li3 | O6 | K2 | 84.7(3) | |
O1 | K2 | Li1 | 35.46(16) | Li3 | O6 | K3 | 77.6(3) | |
O1 | K2 | Li2 | 88.52(16) | K3 | O7 | K4 | 95.06(10) | |
O1 | K2 | Li3 | 95.86(15) | Si7 | O7 | K3 | 116.21(17) | |
O1 | K2 | O12B | 126.8(6) | Si7 | O7 | K4 | 115.52(16) | |
O1 | K2 | O12A | 122.4(12) | Si7 | O7 | Li4 | 146.7(3) | |
O2 | K2 | K1 | 42.27(7) | Li4 | O7 | K3 | 83.8(3) | |
O2 | K2 | O1 | 82.53(11) | Li4 | O7 | K4 | 86.7(3) | |
O2 | K2 | O5 | 69.04(9) | K3 | O8 | K4 | 95.15(10) | |
O2 | K2 | O6 | 111.97(10) | Si8 | O8 | K3 | 116.14(16) | |
O2 | K2 | Li1 | 90.04(17) | Si8 | O8 | K4 | 114.62(18) | |
O2 | K2 | Li2 | 35.48(15) | Si8 | O8 | Li3 | 145.1(3) | |
O2 | K2 | Li3 | 95.79(16) | Li3 | O8 | K3 | 87.7(3) | |
O2 | K2 | O12B | 134.2(7) | Li3 | O8 | K4 | 86.1(3) | |
O2 | K2 | O12A | 131.5(14) | K1 | Li1 | K3 | 119.1(3) | |
O5 | K2 | K1 | 82.91(7) | K1 | Li1 | Li3 | 105.5(3) | |
O5 | K2 | O6 | 67.11(9) | K1 | Li1 | Li4 | 64.0(2) | |
O5 | K2 | Li1 | 82.50(16) | K2 | Li1 | K1 | 77.8(2) | |
O5 | K2 | Li2 | 36.43(14) | K2 | Li1 | K3 | 119.4(2) | |
O5 | K2 | Li3 | 34.09(16) | K2 | Li1 | Li3 | 62.8(2) | |
O6 | K2 | K1 | 82.93(7) | K2 | Li1 | Li4 | 107.4(3) | |
O6 | K2 | Li1 | 35.83(16) | O1 | Li1 | K1 | 57.3(3) | |
O6 | K2 | Li2 | 81.90(15) | O1 | Li1 | K2 | 58.8(3) | |
O6 | K2 | Li3 | 34.33(16) | O1 | Li1 | K3 | 175.8(4) | |
Li1 | K2 | K1 | 51.15(16) | O1 | Li1 | O4 | 117.2(5) | |
Li1 | K2 | Li3 | 60.6(2) | O1 | Li1 | O6 | 119.4(5) | |
Li2 | K2 | K1 | 50.09(13) | O1 | Li1 | Li3 | 121.3(4) | |
Li2 | K2 | Li1 | 74.9(2) | O1 | Li1 | Li4 | 121.1(4) | |
Li2 | K2 | Li3 | 60.35(19) | O4 | Li1 | K1 | 66.8(3) | |
Li3 | K2 | K1 | 88.59(14) | O4 | Li1 | K2 | 133.6(4) | |
O12B | K2 | K1 | 158.6(6) | O4 | Li1 | K3 | 60.8(2) | |
O12B | K2 | O5 | 116.8(6) | O4 | Li1 | Li3 | 98.1(3) | |
O12B | K2 | O6 | 111.4(6) | O4 | Li1 | Li4 | 29.9(2) | |
O12B | K2 | Li1 | 134.9(7) | O6 | Li1 | K1 | 132.2(4) | |
O12B | K2 | Li2 | 144.5(7) | O6 | Li1 | K2 | 66.3(3) | |
O12B | K2 | Li3 | 112.3(6) | O6 | Li1 | K3 | 61.0(2) | |
O12A | K2 | K1 | 151.8(12) | O6 | Li1 | O4 | 118.4(4) | |
O12A | K2 | O5 | 123.0(11) | O6 | Li1 | Li3 | 29.9(2) | |
O12A | K2 | O6 | 115.7(13) | O6 | Li1 | Li4 | 97.2(3) | |
O12A | K2 | Li1 | 135.4(14) | Li3 | Li1 | K3 | 56.65(19) | |
O12A | K2 | Li2 | 147.7(13) | Li4 | Li1 | K3 | 55.15(19) | |
O12A | K2 | Li3 | 118.9(12) | Li4 | Li1 | Li3 | 71.2(3) | |
O4 | K3 | K4 | 83.53(7) | K1 | Li2 | K2 | 78.88(18) | |
O4 | K3 | O6 | 65.87(9) | K1 | Li2 | K4 | 119.9(2) | |
O4 | K3 | Li1 | 33.58(15) | K1 | Li2 | Li3 | 107.3(3) | |
O4 | K3 | Li3 | 81.38(15) | K1 | Li2 | Li4 | 63.8(2) | |
O4 | K3 | Li4 | 36.12(16) | K2 | Li2 | K4 | 119.4(2) | |
O6 | K3 | K4 | 82.88(7) | K2 | Li2 | Li3 | 63.2(2) | |
O6 | K3 | Li1 | 33.57(15) | K2 | Li2 | Li4 | 106.2(3) | |
O6 | K3 | Li3 | 35.81(16) | O2 | Li2 | K1 | 59.3(2) | |
O6 | K3 | Li4 | 81.72(16) | O2 | Li2 | K2 | 58.9(2) | |
O7 | K3 | K4 | 42.50(7) | O2 | Li2 | K4 | 178.0(4) | |
O7 | K3 | O4 | 70.17(9) | O2 | Li2 | O3 | 120.8(4) | |
O7 | K3 | O6 | 111.96(10) | O2 | Li2 | O5 | 116.7(4) | |
O7 | K3 | Li1 | 96.41(16) | O2 | Li2 | Li3 | 122.0(4) | |
O7 | K3 | Li3 | 89.74(17) | O2 | Li2 | Li4 | 122.9(4) | |
O7 | K3 | Li4 | 36.30(16) | O3 | Li2 | K1 | 67.2(2) | |
O7 | K3 | O11B | 119(4) | O3 | Li2 | K2 | 132.7(4) | |
O7 | K3 | O11A | 121.8(13) | O3 | Li2 | K4 | 59.5(2) | |
O8 | K3 | K4 | 42.61(8) | O3 | Li2 | O5 | 117.8(4) | |
O8 | K3 | O4 | 111.27(9) | O3 | Li2 | Li3 | 96.0(3) | |
O8 | K3 | O6 | 68.04(9) | O3 | Li2 | Li4 | 29.2(2) | |
O8 | K3 | O7 | 83.66(10) | O5 | Li2 | K1 | 133.2(4) | |
O8 | K3 | Li1 | 94.70(16) | O5 | Li2 | K2 | 64.9(2) | |
O8 | K3 | Li3 | 34.87(16) | O5 | Li2 | K4 | 62.2(2) | |
O8 | K3 | Li4 | 90.18(16) | O5 | Li2 | Li3 | 30.1(2) | |
O8 | K3 | O11B | 134(3) | O5 | Li2 | Li4 | 97.9(3) | |
O8 | K3 | O11A | 130.9(10) | Li3 | Li2 | K4 | 56.26(19) | |
Li1 | K3 | K4 | 88.83(15) | Li3 | Li2 | Li4 | 70.6(2) | |
Li3 | K3 | K4 | 50.83(16) | Li4 | Li2 | K4 | 56.19(18) | |
Li3 | K3 | Li1 | 59.9(2) | K3 | Li3 | K2 | 120.0(2) | |
Li4 | K3 | K4 | 51.61(15) | K3 | Li3 | Li1 | 63.5(2) | |
Li4 | K3 | Li1 | 60.3(2) | K3 | Li3 | Li2 | 106.7(3) | |
Li4 | K3 | Li3 | 75.1(2) | K4 | Li3 | K2 | 120.5(2) | |
O11B | K3 | K4 | 151(4) | K4 | Li3 | K3 | 77.76(19) | |
O11B | K3 | O4 | 114(3) | K4 | Li3 | Li1 | 107.0(3) | |
O11B | K3 | O6 | 125(4) | K4 | Li3 | Li2 | 64.0(2) | |
O11B | K3 | Li1 | 119(3) | O5 | Li3 | K2 | 59.5(2) | |
O11B | K3 | Li3 | 150(4) | O5 | Li3 | K3 | 134.4(4) | |
O11B | K3 | Li4 | 133(3) | O5 | Li3 | K4 | 68.8(3) | |
O11A | K3 | K4 | 151.0(12) | O5 | Li3 | O6 | 117.2(4) | |
O11A | K3 | O4 | 116.6(10) | O5 | Li3 | Li1 | 97.3(3) | |
O11A | K3 | O6 | 123.5(13) | O5 | Li3 | Li2 | 30.4(2) | |
O11A | K3 | Li1 | 119.7(11) | O6 | Li3 | K2 | 61.0(2) | |
O11A | K3 | Li3 | 146.9(12) | O6 | Li3 | K3 | 66.6(2) | |
O11A | K3 | Li4 | 136.1(11) | O6 | Li3 | K4 | 133.1(4) | |
O3 | K4 | K3 | 82.16(7) | O6 | Li3 | Li1 | 29.7(2) | |
O3 | K4 | O5 | 65.78(8) | O6 | Li3 | Li2 | 97.5(3) | |
O3 | K4 | Li2 | 33.56(14) | O8 | Li3 | K2 | 177.3(4) | |
O3 | K4 | Li3 | 80.62(15) | O8 | Li3 | K3 | 57.5(2) | |
O3 | K4 | Li4 | 36.41(15) | O8 | Li3 | K4 | 58.7(3) | |
O5 | K4 | K3 | 83.03(7) | O8 | Li3 | O5 | 121.2(5) | |
O5 | K4 | Li2 | 33.73(14) | O8 | Li3 | O6 | 117.4(4) | |
O5 | K4 | Li3 | 35.48(15) | O8 | Li3 | Li1 | 120.9(4) | |
O5 | K4 | Li4 | 81.67(15) | O8 | Li3 | Li2 | 122.5(4) | |
O7 | K4 | K3 | 42.44(7) | Li1 | Li3 | K2 | 56.6(2) | |
O7 | K4 | O3 | 69.10(9) | Li2 | Li3 | K2 | 56.48(18) | |
O7 | K4 | O5 | 112.01(9) | Li2 | Li3 | Li1 | 71.3(3) | |
O7 | K4 | O8 | 83.26(10) | K3 | Li4 | K1 | 121.0(3) | |
O7 | K4 | Li2 | 96.11(14) | K3 | Li4 | K4 | 78.64(18) | |
O7 | K4 | Li3 | 90.24(16) | K3 | Li4 | Li1 | 64.6(2) | |
O7 | K4 | Li4 | 35.37(15) | K3 | Li4 | Li2 | 107.2(3) | |
O7 | K4 | O10B | 127.4(9) | K4 | Li4 | K1 | 117.7(2) | |
O7 | K4 | O10A | 133.3(3) | K4 | Li4 | Li1 | 106.8(3) | |
O8 | K4 | K3 | 42.24(7) | K4 | Li4 | Li2 | 63.04(19) | |
O8 | K4 | O3 | 109.94(10) | O3 | Li4 | K1 | 59.4(2) | |
O8 | K4 | O5 | 68.29(9) | O3 | Li4 | K3 | 132.1(4) | |
O8 | K4 | Li2 | 94.76(16) | O3 | Li4 | K4 | 65.1(2) | |
O8 | K4 | Li3 | 35.14(15) | O3 | Li4 | Li1 | 96.2(3) | |
O8 | K4 | Li4 | 88.09(17) | O3 | Li4 | Li2 | 28.6(2) | |
O8 | K4 | O10B | 117.4(10) | O4 | Li4 | K1 | 60.5(2) | |
O8 | K4 | O10A | 121.4(3) | O4 | Li4 | K3 | 68.7(3) | |
Li2 | K4 | K3 | 88.70(14) | O4 | Li4 | K4 | 134.2(4) | |
Li3 | K4 | K3 | 51.42(15) | O4 | Li4 | O3 | 116.3(4) | |
Li3 | K4 | Li2 | 59.73(19) | O4 | Li4 | Li1 | 29.9(2) | |
Li3 | K4 | Li4 | 74.3(2) | O4 | Li4 | Li2 | 96.6(3) | |
Li4 | K4 | K3 | 49.75(15) | O7 | Li4 | K1 | 175.5(4) | |
Li4 | K4 | Li2 | 60.76(18) | O7 | Li4 | K3 | 59.9(2) | |
O10B | K4 | K3 | 144.0(10) | O7 | Li4 | K4 | 57.9(2) | |
O10B | K4 | O3 | 130.8(10) | O7 | Li4 | O3 | 116.5(4) | |
O10B | K4 | O5 | 120.5(9) | O7 | Li4 | O4 | 122.6(5) | |
O10B | K4 | Li2 | 126.4(10) | O7 | Li4 | Li1 | 124.2(4) | |
O10B | K4 | Li3 | 135.4(10) | O7 | Li4 | Li2 | 120.9(4) | |
O10B | K4 | Li4 | 150.3(10) | Li1 | Li4 | K1 | 56.4(2) | |
O10A | K4 | K3 | 152.1(4) | Li1 | Li4 | Li2 | 70.8(3) | |
O10A | K4 | O3 | 124.4(4) | Li2 | Li4 | K1 | 54.70(17) | |
O10A | K4 | O5 | 113.9(3) | C25B | O9B | K1 | 117.1(17) | |
O10A | K4 | Li2 | 117.9(4) | C28B | O9B | K1 | 133(3) | |
O10A | K4 | Li3 | 133.6(3) | C28B | O9B | C25B | 106(2) | |
O10A | K4 | Li4 | 149.7(4) | C29B | O10B | K4 | 116(4) | |
O1 | Si1 | C1 | 113.1(3) | C32B | O10B | K4 | 131(3) | |
O1 | Si1 | C2 | 112.3(3) | C32B | O10B | C29B | 112(4) | |
O1 | Si1 | C3 | 111.9(3) | C33B | O11B | K3 | 125(9) | |
C1 | Si1 | C2 | 106.9(4) | C36B | O11B | K3 | 132(10) | |
C3 | Si1 | C1 | 106.7(3) | C36B | O11B | C33B | 103(10) | |
C3 | Si1 | C2 | 105.3(4) | C37B | O12B | K2 | 122.5(17) | |
O2 | Si2 | C4 | 112.3(3) | C37B | O12B | C40B | 105.7(19) | |
O2 | Si2 | C5 | 113.6(2) | C40B | O12B | K2 | 127.9(19) | |
O2 | Si2 | C6 | 112.1(2) | C26B | C25B | O9B | 102(2) | |
C4 | Si2 | C5 | 106.7(3) | C27B | C26B | C25B | 102(3) | |
C4 | Si2 | C6 | 106.3(3) | C26B | C27B | C28B | 100(2) | |
C5 | Si2 | C6 | 105.3(3) | O9B | C28B | C27B | 112(3) | |
O3 | Si3 | C7 | 111.7(3) | O10B | C29B | C30B | 99(5) | |
O3 | Si3 | C8 | 109.5(3) | C31B | C30B | C29B | 108(4) | |
O3 | Si3 | C9 | 112.3(2) | C32B | C31B | C30B | 99(4) | |
C7 | Si3 | C8 | 108.7(4) | O10B | C32B | C31B | 121(5) | |
C9 | Si3 | C7 | 107.1(3) | O11B | C33B | C34B | 100(7) | |
C9 | Si3 | C8 | 107.3(3) | C35B | C34B | C33B | 100(4) | |
O4 | Si4 | C10 | 111.0(3) | C34B | C35B | C36B | 88(4) | |
O4 | Si4 | C11 | 111.8(3) | O11B | C36B | C35B | 99(8) | |
O4 | Si4 | C12 | 110.0(3) | O12B | C37B | C38B | 115(2) | |
C10 | Si4 | C11 | 108.7(4) | C37B | C38B | C39B | 93.0(16) | |
C10 | Si4 | C12 | 108.7(3) | C40B | C39B | C38B | 105.2(16) | |
C12 | Si4 | C11 | 106.4(4) | O12B | C40B | C39B | 103.7(19) | |
O5 | Si5 | C13 | 111.0(2) | C25A | O9A | K1 | 130.5(19) | |
O5 | Si5 | C14 | 113.1(2) | C28A | O9A | K1 | 120.0(17) | |
O5 | Si5 | C15 | 110.0(2) | C28A | O9A | C25A | 99.5(17) | |
C13 | Si5 | C14 | 106.6(3) | C29A | O10A | K4 | 130.0(12) | |
C13 | Si5 | C15 | 108.2(3) | C29A | O10A | C32A | 103.1(16) | |
C14 | Si5 | C15 | 107.7(3) | C32A | O10A | K4 | 125.0(11) | |
O6 | Si6 | C16 | 112.1(3) | C33A | O11A | K3 | 121(3) | |
O6 | Si6 | C17 | 113.4(3) | C36A | O11A | K3 | 128(3) | |
O6 | Si6 | C18 | 109.8(3) | C36A | O11A | C33A | 109(4) | |
C17 | Si6 | C16 | 111.5(5) | C37A | O12A | K2 | 129(3) | |
C17 | Si6 | C18 | 107.3(5) | C37A | O12A | C40A | 107(3) | |
C18 | Si6 | C16 | 102.0(4) | C40A | O12A | K2 | 119(3) | |
O7 | Si7 | C19 | 111.8(2) | C26A | C25A | O9A | 103(2) | |
O7 | Si7 | C20 | 112.4(2) | C25A | C26A | C27A | 100.2(19) | |
O7 | Si7 | C21 | 114.0(2) | C28A | C27A | C26A | 107.5(17) | |
C20 | Si7 | C19 | 106.4(3) | C27A | C28A | O9A | 113.1(19) | |
C21 | Si7 | C19 | 105.9(3) | O10A | C29A | C30A | 105.6(18) | |
C21 | Si7 | C20 | 105.8(3) | C29A | C30A | C31A | 100.0(16) | |
O8 | Si8 | C22 | 112.4(3) | C32A | C31A | C30A | 109.8(14) | |
O8 | Si8 | C23 | 114.5(3) | C31A | C32A | O10A | 104.5(14) | |
O8 | Si8 | C24 | 111.9(3) | O11A | C33A | C34A | 109(2) | |
C22 | Si8 | C24 | 106.0(4) | C33A | C34A | C35A | 100.8(12) | |
C23 | Si8 | C22 | 104.9(4) | C36A | C35A | C34A | 103.0(13) | |
C23 | Si8 | C24 | 106.4(3) | O11A | C36A | C35A | 105(3) | |
K1 | O1 | K2 | 95.27(11) | O12A | C37A | C38A | 92(4) | |
Si1 | O1 | K1 | 115.44(18) | C39A | C38A | C37A | 123(4) | |
Si1 | O1 | K2 | 114.23(18) | C40A | C39A | C38A | 96(4) | |
Si1 | O1 | Li1 | 146.6(4) | C39A | C40A | O12A | 106(3) |
A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
---|---|---|---|---|---|---|---|---|---|---|
K1 | O1 | Li1 | K2 | 95.50(11) | Si7 | O7 | Li4 | O3 | -104.7(6) | |
K1 | O1 | Li1 | O4 | -31.0(5) | Si7 | O7 | Li4 | O4 | 100.4(7) | |
K1 | O1 | Li1 | O6 | 123.6(5) | Si7 | O7 | Li4 | Li1 | 136.3(5) | |
K1 | O1 | Li1 | Li3 | 88.9(4) | Si7 | O7 | Li4 | Li2 | -137.0(5) | |
K1 | O1 | Li1 | Li4 | 3.0(4) | Si8 | O8 | Li3 | K3 | -135.4(6) | |
K1 | O2 | Li2 | K2 | -95.52(10) | Si8 | O8 | Li3 | K4 | 129.3(6) | |
K1 | O2 | Li2 | O3 | 28.8(5) | Si8 | O8 | Li3 | O5 | 98.9(7) | |
K1 | O2 | Li2 | O5 | -126.3(4) | Si8 | O8 | Li3 | O6 | -104.9(6) | |
K1 | O2 | Li2 | Li3 | -92.1(4) | Si8 | O8 | Li3 | Li1 | -138.7(5) | |
K1 | O2 | Li2 | Li4 | -5.7(4) | Si8 | O8 | Li3 | Li2 | 134.8(5) | |
K1 | O3 | Li2 | K2 | 47.7(4) | C1 | Si1 | O1 | K1 | 124.9(3) | |
K1 | O3 | Li2 | K4 | 151.07(12) | C1 | Si1 | O1 | K2 | -126.1(3) | |
K1 | O3 | Li2 | O2 | -26.7(4) | C1 | Si1 | O1 | Li1 | -3.8(7) | |
K1 | O3 | Li2 | O5 | 128.2(5) | C2 | Si1 | O1 | K1 | 3.7(4) | |
K1 | O3 | Li2 | Li3 | 106.3(2) | C2 | Si1 | O1 | K2 | 112.8(4) | |
K1 | O3 | Li2 | Li4 | 76.7(4) | C2 | Si1 | O1 | Li1 | -125.0(7) | |
K1 | O4 | Li1 | K2 | -43.5(4) | C3 | Si1 | O1 | K1 | -114.5(3) | |
K1 | O4 | Li1 | K3 | -147.74(12) | C3 | Si1 | O1 | K2 | -5.5(3) | |
K1 | O4 | Li1 | O1 | 28.1(4) | C3 | Si1 | O1 | Li1 | 116.8(7) | |
K1 | O4 | Li1 | O6 | -126.8(5) | C4 | Si2 | O2 | K1 | -5.4(4) | |
K1 | O4 | Li1 | Li3 | -103.4(3) | C4 | Si2 | O2 | K2 | -117.1(3) | |
K1 | O4 | Li1 | Li4 | -77.7(4) | C4 | Si2 | O2 | Li2 | 125.8(6) | |
K1 | O4 | Li4 | K3 | 148.77(12) | C5 | Si2 | O2 | K1 | -126.6(3) | |
K1 | O4 | Li4 | K4 | 101.2(4) | C5 | Si2 | O2 | K2 | 121.7(3) | |
K1 | O4 | Li4 | O3 | 21.2(4) | C5 | Si2 | O2 | Li2 | 4.6(7) | |
K1 | O4 | Li4 | O7 | 176.2(5) | C6 | Si2 | O2 | K1 | 114.2(3) | |
K1 | O4 | Li4 | Li1 | 73.0(4) | C6 | Si2 | O2 | K2 | 2.4(3) | |
K1 | O4 | Li4 | Li2 | 42.9(2) | C6 | Si2 | O2 | Li2 | -114.6(6) | |
K1 | O9B | C25B | C26B | -137(2) | C7 | Si3 | O3 | K1 | 60.2(3) | |
K1 | O9B | C28B | C27B | 158(3) | C7 | Si3 | O3 | K4 | -122.8(3) | |
K1 | O9A | C25A | C26A | -176.8(17) | C7 | Si3 | O3 | Li2 | -23.0(5) | |
K1 | O9A | C28A | C27A | -176(3) | C7 | Si3 | O3 | Li4 | 152.1(4) | |
K2 | O1 | Li1 | K1 | -95.50(11) | C8 | Si3 | O3 | K1 | -60.3(3) | |
K2 | O1 | Li1 | O4 | -126.5(5) | C8 | Si3 | O3 | K4 | 116.7(2) | |
K2 | O1 | Li1 | O6 | 28.1(5) | C8 | Si3 | O3 | Li2 | -143.5(4) | |
K2 | O1 | Li1 | Li3 | -6.6(4) | C8 | Si3 | O3 | Li4 | 31.6(4) | |
K2 | O1 | Li1 | Li4 | -92.5(4) | C9 | Si3 | O3 | K1 | -179.4(3) | |
K2 | O2 | Li2 | K1 | 95.52(10) | C9 | Si3 | O3 | K4 | -2.4(3) | |
K2 | O2 | Li2 | O3 | 124.3(5) | C9 | Si3 | O3 | Li2 | 97.4(4) | |
K2 | O2 | Li2 | O5 | -30.8(4) | C9 | Si3 | O3 | Li4 | -87.5(4) | |
K2 | O2 | Li2 | Li3 | 3.4(4) | C10 | Si4 | O4 | K1 | 121.0(3) | |
K2 | O2 | Li2 | Li4 | 89.8(4) | C10 | Si4 | O4 | K3 | -61.7(3) | |
K2 | O5 | Li3 | K3 | 103.7(5) | C10 | Si4 | O4 | Li1 | -154.6(4) | |
K2 | O5 | Li3 | K4 | 149.36(12) | C10 | Si4 | O4 | Li4 | 22.1(5) | |
K2 | O5 | Li3 | O6 | 20.7(4) | C11 | Si4 | O4 | K1 | -0.6(3) | |
K2 | O5 | Li3 | O8 | 177.0(5) | C11 | Si4 | O4 | K3 | 176.7(3) | |
K2 | O5 | Li3 | Li1 | 43.9(2) | C11 | Si4 | O4 | Li1 | 83.8(4) | |
K2 | O5 | Li3 | Li2 | 74.8(3) | C11 | Si4 | O4 | Li4 | -99.5(5) | |
K2 | O6 | Li1 | K1 | 44.8(4) | C12 | Si4 | O4 | K1 | -118.6(3) | |
K2 | O6 | Li1 | K3 | 149.12(12) | C12 | Si4 | O4 | K3 | 58.6(3) | |
K2 | O6 | Li1 | O1 | -26.1(5) | C12 | Si4 | O4 | Li1 | -34.3(4) | |
K2 | O6 | Li1 | O4 | 128.2(5) | C12 | Si4 | O4 | Li4 | 142.5(4) | |
K2 | O6 | Li1 | Li3 | 76.3(4) | C13 | Si5 | O5 | K2 | 118.8(3) | |
K2 | O6 | Li1 | Li4 | 105.9(3) | C13 | Si5 | O5 | K4 | -64.7(3) | |
K2 | O12B | C37B | C38B | 144(2) | C13 | Si5 | O5 | Li2 | -154.1(4) | |
K2 | O12B | C40B | C39B | -169.8(19) | C13 | Si5 | O5 | Li3 | 17.0(5) | |
K2 | O12A | C37A | C38A | 178(5) | C14 | Si5 | O5 | K2 | -1.0(3) | |
K2 | O12A | C40A | C39A | -158(4) | C14 | Si5 | O5 | K4 | 175.4(2) | |
K3 | O4 | Li1 | K1 | 147.74(12) | C14 | Si5 | O5 | Li2 | 86.1(4) | |
K3 | O4 | Li1 | K2 | 104.2(4) | C14 | Si5 | O5 | Li3 | -102.9(4) | |
K3 | O4 | Li1 | O1 | 175.9(5) | C15 | Si5 | O5 | K2 | -121.5(2) | |
K3 | O4 | Li1 | O6 | 20.9(5) | C15 | Si5 | O5 | K4 | 55.0(2) | |
K3 | O4 | Li1 | Li3 | 44.3(2) | C15 | Si5 | O5 | Li2 | -34.4(4) | |
K3 | O4 | Li1 | Li4 | 70.1(4) | C15 | Si5 | O5 | Li3 | 136.7(4) | |
K3 | O4 | Li4 | K1 | -148.77(12) | C16 | Si6 | O6 | K2 | -171.9(3) | |
K3 | O4 | Li4 | K4 | -47.6(4) | C16 | Si6 | O6 | K3 | 4.1(4) | |
K3 | O4 | Li4 | O3 | -127.6(4) | C16 | Si6 | O6 | Li1 | 99.8(5) | |
K3 | O4 | Li4 | O7 | 27.4(4) | C16 | Si6 | O6 | Li3 | -79.2(5) | |
K3 | O4 | Li4 | Li1 | -75.8(4) | C17 | Si6 | O6 | K2 | 60.7(5) | |
K3 | O4 | Li4 | Li2 | -105.9(2) | C17 | Si6 | O6 | K3 | -123.3(4) | |
K3 | O6 | Li1 | K1 | -104.3(5) | C17 | Si6 | O6 | Li1 | -27.6(6) | |
K3 | O6 | Li1 | K2 | -149.12(12) | C17 | Si6 | O6 | Li3 | 153.4(5) | |
K3 | O6 | Li1 | O1 | -175.3(5) | C18 | Si6 | O6 | K2 | -59.4(4) | |
K3 | O6 | Li1 | O4 | -20.9(5) | C18 | Si6 | O6 | K3 | 116.7(3) | |
K3 | O6 | Li1 | Li3 | -72.8(4) | C18 | Si6 | O6 | Li1 | -147.6(5) | |
K3 | O6 | Li1 | Li4 | -43.2(2) | C18 | Si6 | O6 | Li3 | 33.4(5) | |
K3 | O7 | Li4 | K4 | 95.45(10) | C19 | Si7 | O7 | K3 | 4.1(3) | |
K3 | O7 | Li4 | O3 | 125.2(4) | C19 | Si7 | O7 | K4 | 114.2(3) | |
K3 | O7 | Li4 | O4 | -29.7(4) | C19 | Si7 | O7 | Li4 | -118.0(6) | |
K3 | O7 | Li4 | Li1 | 6.2(4) | C20 | Si7 | O7 | K3 | -115.5(3) | |
K3 | O7 | Li4 | Li2 | 92.9(4) | C20 | Si7 | O7 | K4 | -5.4(3) | |
K3 | O8 | Li3 | K4 | -95.32(10) | C20 | Si7 | O7 | Li4 | 122.4(6) | |
K3 | O8 | Li3 | O5 | -125.7(5) | C21 | Si7 | O7 | K3 | 124.1(3) | |
K3 | O8 | Li3 | O6 | 30.5(4) | C21 | Si7 | O7 | K4 | -125.8(3) | |
K3 | O8 | Li3 | Li1 | -3.3(4) | C21 | Si7 | O7 | Li4 | 2.0(7) | |
K3 | O8 | Li3 | Li2 | -89.8(4) | C22 | Si8 | O8 | K3 | -0.3(4) | |
K3 | O11B | C33B | C34B | -171(9) | C22 | Si8 | O8 | K4 | -109.9(4) | |
K3 | O11B | C36B | C35B | 136(11) | C22 | Si8 | O8 | Li3 | 128.3(7) | |
K3 | O11A | C33A | C34A | -171(2) | C23 | Si8 | O8 | K3 | -120.0(3) | |
K3 | O11A | C36A | C35A | 148(3) | C23 | Si8 | O8 | K4 | 130.5(3) | |
K4 | O3 | Li2 | K1 | -151.07(12) | C23 | Si8 | O8 | Li3 | 8.7(7) | |
K4 | O3 | Li2 | K2 | -103.4(4) | C24 | Si8 | O8 | K3 | 118.8(3) | |
K4 | O3 | Li2 | O2 | -177.7(5) | C24 | Si8 | O8 | K4 | 9.3(3) | |
K4 | O3 | Li2 | O5 | -22.9(4) | C24 | Si8 | O8 | Li3 | -112.6(7) | |
K4 | O3 | Li2 | Li3 | -44.8(2) | Li1 | O4 | Li4 | K1 | -73.0(4) | |
K4 | O3 | Li2 | Li4 | -74.4(3) | Li1 | O4 | Li4 | K3 | 75.8(4) | |
K4 | O5 | Li3 | K2 | -149.36(12) | Li1 | O4 | Li4 | K4 | 28.2(7) | |
K4 | O5 | Li3 | K3 | -45.7(4) | Li1 | O4 | Li4 | O3 | -51.8(6) | |
K4 | O5 | Li3 | O6 | -128.6(5) | Li1 | O4 | Li4 | O7 | 103.2(5) | |
K4 | O5 | Li3 | O8 | 27.6(4) | Li1 | O4 | Li4 | Li2 | -30.1(5) | |
K4 | O5 | Li3 | Li1 | -105.4(3) | Li2 | O5 | Li3 | K2 | -74.8(3) | |
K4 | O5 | Li3 | Li2 | -74.5(4) | Li2 | O5 | Li3 | K3 | 28.8(7) | |
K4 | O7 | Li4 | K3 | -95.45(10) | Li2 | O5 | Li3 | K4 | 74.5(4) | |
K4 | O7 | Li4 | O3 | 29.8(4) | Li2 | O5 | Li3 | O6 | -54.1(6) | |
K4 | O7 | Li4 | O4 | -125.2(5) | Li2 | O5 | Li3 | O8 | 102.2(5) | |
K4 | O7 | Li4 | Li1 | -89.2(4) | Li2 | O5 | Li3 | Li1 | -30.9(5) | |
K4 | O7 | Li4 | Li2 | -2.5(4) | Li3 | O6 | Li1 | K1 | -31.5(7) | |
K4 | O8 | Li3 | K3 | 95.32(10) | Li3 | O6 | Li1 | K2 | -76.3(4) | |
K4 | O8 | Li3 | O5 | -30.4(5) | Li3 | O6 | Li1 | K3 | 72.8(4) | |
K4 | O8 | Li3 | O6 | 125.9(4) | Li3 | O6 | Li1 | O1 | -102.5(6) | |
K4 | O8 | Li3 | Li1 | 92.0(4) | Li3 | O6 | Li1 | O4 | 51.9(7) | |
K4 | O8 | Li3 | Li2 | 5.5(4) | Li3 | O6 | Li1 | Li4 | 29.6(5) | |
K4 | O10B | C29B | C30B | 167(5) | Li4 | O3 | Li2 | K1 | -76.7(4) | |
K4 | O10B | C32B | C31B | -158(4) | Li4 | O3 | Li2 | K2 | -29.0(6) | |
K4 | O10A | C29A | C30A | 122(2) | Li4 | O3 | Li2 | K4 | 74.4(3) | |
K4 | O10A | C32A | C31A | -133.7(17) | Li4 | O3 | Li2 | O2 | -103.4(5) | |
Si1 | O1 | Li1 | K1 | 135.1(6) | Li4 | O3 | Li2 | O5 | 51.5(6) | |
Si1 | O1 | Li1 | K2 | -129.4(6) | Li4 | O3 | Li2 | Li3 | 29.6(5) | |
Si1 | O1 | Li1 | O4 | 104.1(7) | Li4 | O4 | Li1 | K1 | 77.7(4) | |
Si1 | O1 | Li1 | O6 | -101.2(7) | Li4 | O4 | Li1 | K2 | 34.2(7) | |
Si1 | O1 | Li1 | Li3 | -136.0(5) | Li4 | O4 | Li1 | K3 | -70.1(4) | |
Si1 | O1 | Li1 | Li4 | 138.2(5) | Li4 | O4 | Li1 | O1 | 105.8(5) | |
Si2 | O2 | Li2 | K1 | -139.7(5) | Li4 | O4 | Li1 | O6 | -49.1(7) | |
Si2 | O2 | Li2 | K2 | 124.8(5) | Li4 | O4 | Li1 | Li3 | -25.7(5) | |
Si2 | O2 | Li2 | O3 | -111.0(6) | O9B | C25B | C26B | C27B | -39(4) | |
Si2 | O2 | Li2 | O5 | 94.0(7) | O10B | C29B | C30B | C31B | -3(8) | |
Si2 | O2 | Li2 | Li3 | 128.1(5) | O11B | C33B | C34B | C35B | 48(9) | |
Si2 | O2 | Li2 | Li4 | -145.4(4) | O12B | C37B | C38B | C39B | 35(3) | |
Si3 | O3 | Li2 | K1 | 97.9(3) | C25B | O9B | C28B | C27B | 2(5) | |
Si3 | O3 | Li2 | K2 | 145.7(3) | C25B | C26B | C27B | C28B | 39(5) | |
Si3 | O3 | Li2 | K4 | -111.0(3) | C26B | C27B | C28B | O9B | -26(6) | |
Si3 | O3 | Li2 | O2 | 71.3(6) | C28B | O9B | C25B | C26B | 23(4) | |
Si3 | O3 | Li2 | O5 | -133.9(4) | C29B | O10B | C32B | C31B | 10(8) | |
Si3 | O3 | Li2 | Li3 | -155.8(3) | C29B | C30B | C31B | C32B | 7(6) | |
Si3 | O3 | Li2 | Li4 | 174.7(5) | C30B | C31B | C32B | O10B | -11(6) | |
Si4 | O4 | Li1 | K1 | -105.4(2) | C32B | O10B | C29B | C30B | -3(8) | |
Si4 | O4 | Li1 | K2 | -148.9(4) | C33B | O11B | C36B | C35B | -35(11) | |
Si4 | O4 | Li1 | K3 | 106.9(2) | C33B | C34B | C35B | C36B | -62(4) | |
Si4 | O4 | Li1 | O1 | -77.3(5) | C34B | C35B | C36B | O11B | 65(10) | |
Si4 | O4 | Li1 | O6 | 127.8(4) | C36B | O11B | C33B | C34B | 0(12) | |
Si4 | O4 | Li1 | Li3 | 151.2(2) | C37B | O12B | C40B | C39B | -12(3) | |
Si4 | O4 | Li1 | Li4 | 176.9(5) | C37B | C38B | C39B | C40B | -39(2) | |
Si4 | O4 | Li4 | K1 | 110.5(3) | C38B | C39B | C40B | O12B | 34(3) | |
Si4 | O4 | Li4 | K3 | -100.7(3) | C40B | O12B | C37B | C38B | -16(3) | |
Si4 | O4 | Li4 | K4 | -148.3(3) | O9A | C25A | C26A | C27A | -37(4) | |
Si4 | O4 | Li4 | O3 | 131.7(4) | O10A | C29A | C30A | C31A | 34(2) | |
Si4 | O4 | Li4 | O7 | -73.3(6) | O11A | C33A | C34A | C35A | 22(3) | |
Si4 | O4 | Li4 | Li1 | -176.5(6) | O12A | C37A | C38A | C39A | 7(9) | |
Si4 | O4 | Li4 | Li2 | 153.4(3) | C25A | O9A | C28A | C27A | -27(3) | |
Si5 | O5 | Li3 | K2 | 114.5(3) | C25A | C26A | C27A | C28A | 22(5) | |
Si5 | O5 | Li3 | K3 | -141.8(4) | C26A | C27A | C28A | O9A | 3(5) | |
Si5 | O5 | Li3 | K4 | -96.1(3) | C28A | O9A | C25A | C26A | 39(3) | |
Si5 | O5 | Li3 | O6 | 135.2(4) | C29A | O10A | C32A | C31A | 32.0(19) | |
Si5 | O5 | Li3 | O8 | -68.5(6) | C29A | C30A | C31A | C32A | -14(3) | |
Si5 | O5 | Li3 | Li1 | 158.4(3) | C30A | C31A | C32A | O10A | -11(3) | |
Si5 | O5 | Li3 | Li2 | -170.7(6) | C32A | O10A | C29A | C30A | -42.6(19) | |
Si6 | O6 | Li1 | K1 | 149.5(3) | C33A | O11A | C36A | C35A | -21(4) | |
Si6 | O6 | Li1 | K2 | 104.7(3) | C33A | C34A | C35A | C36A | -33.3(17) | |
Si6 | O6 | Li1 | K3 | -106.2(3) | C34A | C35A | C36A | O11A | 34(3) | |
Si6 | O6 | Li1 | O1 | 78.5(6) | C36A | O11A | C33A | C34A | -1(5) | |
Si6 | O6 | Li1 | O4 | -127.1(4) | C37A | O12A | C40A | C39A | 44(6) | |
Si6 | O6 | Li1 | Li3 | -179.0(6) | C37A | C38A | C39A | C40A | 19(9) | |
Si6 | O6 | Li1 | Li4 | -149.4(3) | C38A | C39A | C40A | O12A | -33(6) | |
Si7 | O7 | Li4 | K3 | 130.1(6) | C40A | O12A | C37A | C38A | -26(6) | |
Si7 | O7 | Li4 | K4 | -134.4(6) |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
H1A | 12028 | 2274 | 2017 | 122 |
H1B | 12951 | 2010 | 2179 | 122 |
H1C | 11921 | 1727 | 2238 | 122 |
H2A | 13514 | 1511 | 1336 | 162 |
H2B | 13993 | 1842 | 1613 | 162 |
H2C | 13124 | 2139 | 1437 | 162 |
H3A | 12738 | 535 | 2054 | 116 |
H3B | 13731 | 879 | 2028 | 116 |
H3C | 13354 | 496 | 1753 | 116 |
H4A | 13301 | 764 | 593 | 125 |
H4B | 14143 | 331 | 691 | 125 |
H4C | 13712 | 787 | 926 | 125 |
H5A | 12075 | -858 | 613 | 120 |
H5B | 13142 | -716 | 507 | 120 |
H5C | 12268 | -335 | 383 | 120 |
H6A | 13397 | -201 | 1347 | 110 |
H6B | 13812 | -648 | 1105 | 110 |
H6C | 12785 | -761 | 1251 | 110 |
H7A | 11515 | 926 | 348 | 130 |
H7B | 11013 | 950 | 27 | 130 |
H7C | 10920 | 376 | 229 | 130 |
H8A | 9262 | 2074 | 426 | 113 |
H8B | 10031 | 2023 | 163 | 113 |
H8C | 10378 | 2074 | 503 | 113 |
H9A | 8800 | 411 | 200 | 107 |
H9B | 8932 | 947 | -27 | 107 |
H9C | 8252 | 1015 | 258 | 107 |
H10A | 8877 | 2872 | 1004 | 131 |
H10B | 8836 | 3300 | 1286 | 131 |
H10C | 8179 | 2727 | 1277 | 131 |
H11A | 11454 | 2566 | 1389 | 151 |
H11B | 10964 | 3195 | 1356 | 151 |
H11C | 11011 | 2763 | 1076 | 151 |
H12A | 9055 | 2395 | 1880 | 139 |
H12B | 9698 | 2973 | 1862 | 139 |
H12C | 10191 | 2348 | 1910 | 139 |
H13A | 8524 | -1242 | 1442 | 93 |
H13B | 8505 | -1645 | 1150 | 93 |
H13C | 7965 | -1028 | 1150 | 93 |
H14A | 11243 | -1162 | 1148 | 97 |
H14B | 10562 | -1719 | 1190 | 97 |
H14C | 10675 | -1253 | 1455 | 97 |
H15A | 9112 | -739 | 586 | 96 |
H15B | 9622 | -1363 | 617 | 96 |
H15C | 10253 | -781 | 596 | 96 |
H16A | 8118 | 1224 | 2223 | 164 |
H16B | 7980 | 644 | 2419 | 164 |
H16C | 7618 | 661 | 2080 | 164 |
H17A | 10870 | 605 | 2265 | 214 |
H17B | 10131 | 643 | 2537 | 214 |
H17C | 10295 | 1198 | 2326 | 214 |
H18A | 8710 | -434 | 2008 | 190 |
H18B | 9000 | -360 | 2351 | 190 |
H18C | 9809 | -470 | 2105 | 190 |
H19A | 5743 | 1671 | 1219 | 104 |
H19B | 5470 | 2227 | 1019 | 104 |
H19C | 6346 | 2264 | 1248 | 104 |
H20A | 6485 | 1137 | 390 | 111 |
H20B | 5512 | 1398 | 522 | 111 |
H20C | 6022 | 859 | 685 | 111 |
H21A | 7383 | 2701 | 685 | 98 |
H21B | 6464 | 2544 | 489 | 98 |
H21C | 7485 | 2280 | 402 | 98 |
H22A | 6032 | 667 | 1850 | 171 |
H22B | 5142 | 310 | 1719 | 171 |
H22C | 5641 | 809 | 1522 | 171 |
H23A | 7007 | -974 | 1712 | 118 |
H23B | 5962 | -793 | 1824 | 118 |
H23C | 6885 | -506 | 1975 | 118 |
H24A | 5800 | -37 | 1036 | 125 |
H24B | 5388 | -565 | 1232 | 125 |
H24C | 6399 | -630 | 1068 | 125 |
H25A | 12589 | 1632 | 296 | 134 |
H25B | 12180 | 2255 | 185 | 134 |
H26A | 14067 | 1993 | 365 | 111 |
H26B | 13736 | 2326 | 65 | 111 |
H27A | 13281 | 3123 | 318 | 228 |
H27B | 14237 | 2931 | 495 | 228 |
H28A | 13390 | 2522 | 882 | 139 |
H28B | 12589 | 2981 | 781 | 139 |
H29A | 6905 | -1129 | 707 | 152 |
H29B | 7588 | -1167 | 416 | 152 |
H30A | 6269 | -1481 | 120 | 185 |
H30B | 5604 | -1475 | 412 | 185 |
H31A | 5479 | -714 | -45 | 100 |
H31B | 4906 | -659 | 267 | 100 |
H32A | 6498 | -99 | 92 | 95 |
H32B | 5824 | 45 | 368 | 95 |
H33A | 6680 | 1912 | 2320 | 93 |
H33B | 5796 | 1742 | 2105 | 93 |
H35A | 5253 | 3147 | 1953 | 112 |
H35B | 5160 | 2454 | 1869 | 112 |
H37A | 12977 | -1006 | 1761 | 170 |
H37B | 12282 | -1543 | 1829 | 170 |
H38A | 13640 | -1040 | 2226 | 148 |
H38B | 13433 | -1730 | 2165 | 148 |
H39A | 11918 | -1678 | 2380 | 149 |
H39B | 12507 | -1253 | 2600 | 149 |
H40A | 11010 | -838 | 2338 | 172 |
H40B | 11929 | -417 | 2371 | 172 |
H1 | 11668 | 2507 | 316 | 250 |
H2 | 12078 | 2932 | 574 | 250 |
H3 | 13125 | 3122 | 195 | 129 |
H4 | 13122 | 2449 | 84 | 129 |
H5 | 14390 | 2368 | 380 | 131 |
H6 | 14093 | 2931 | 574 | 131 |
H7 | 13500 | 2420 | 881 | 158 |
H8 | 13854 | 1859 | 699 | 158 |
H9 | 7147 | -1241 | 647 | 76 |
H10 | 7320 | -1309 | 294 | 76 |
H11 | 5563 | -1097 | 589 | 104 |
H12 | 5765 | -1550 | 319 | 104 |
H13 | 5644 | -854 | -19 | 134 |
H14 | 5175 | -460 | 239 | 134 |
H15 | 6362 | 115 | 191 | 74 |
H16 | 6923 | -347 | -17 | 74 |
H17 | 6052 | 1623 | 2196 | 95 |
H18 | 5501 | 1767 | 1891 | 95 |
H19 | 5622 | 2462 | 2404 | 106 |
H1D | 4778 | 2445 | 2158 | 106 |
H1E | 5625 | 3039 | 1827 | 105 |
H1F | 5999 | 3311 | 2138 | 105 |
H1G | 7225 | 2897 | 1772 | 101 |
H1H | 7381 | 2789 | 2124 | 101 |
H37C | 13347 | -517 | 2114 | 199 |
H37D | 13349 | -1033 | 1863 | 199 |
H39C | 11698 | -1912 | 2349 | 236 |
H39D | 11451 | -1275 | 2489 | 236 |
Atom | Occupancy | Atom | Occupancy | Atom | Occupancy | ||
---|---|---|---|---|---|---|---|
O9B | 0.45(2) | O10B | 0.30(4) | O11B | 0.20(3) | ||
O12B | 0.58(2) | C25B | 0.45(2) | H25A | 0.45(2) | ||
H25B | 0.45(2) | C26B | 0.45(2) | H26A | 0.45(2) | ||
H26B | 0.45(2) | C27B | 0.45(2) | H27A | 0.45(2) | ||
H27B | 0.45(2) | C28B | 0.45(2) | H28A | 0.45(2) | ||
H28B | 0.45(2) | C29B | 0.30(4) | H29A | 0.30(4) | ||
H29B | 0.30(4) | C30B | 0.30(4) | H30A | 0.30(4) | ||
H30B | 0.30(4) | C31B | 0.30(4) | H31A | 0.30(4) | ||
H31B | 0.30(4) | C32B | 0.30(4) | H32A | 0.30(4) | ||
H32B | 0.30(4) | C33B | 0.20(3) | H33A | 0.20(3) | ||
H33B | 0.20(3) | C34B | 0.20(3) | C35B | 0.20(3) | ||
H35A | 0.20(3) | H35B | 0.20(3) | C36B | 0.20(3) | ||
C37B | 0.58(2) | H37A | 0.58(2) | H37B | 0.58(2) | ||
C38B | 0.58(2) | H38A | 0.58(2) | H38B | 0.58(2) | ||
C39B | 0.58(2) | H39A | 0.58(2) | H39B | 0.58(2) | ||
C40B | 0.58(2) | H40A | 0.58(2) | H40B | 0.58(2) | ||
O9A | 0.55(2) | O10A | 0.70(4) | O11A | 0.80(3) | ||
O12A | 0.42(2) | C25A | 0.55(2) | H1 | 0.55(2) | ||
H2 | 0.55(2) | C26A | 0.55(2) | H3 | 0.55(2) | ||
H4 | 0.55(2) | C27A | 0.55(2) | H5 | 0.55(2) | ||
H6 | 0.55(2) | C28A | 0.55(2) | H7 | 0.55(2) | ||
H8 | 0.55(2) | C29A | 0.70(4) | H9 | 0.70(4) | ||
H10 | 0.70(4) | C30A | 0.70(4) | H11 | 0.70(4) | ||
H12 | 0.70(4) | C31A | 0.70(4) | H13 | 0.70(4) | ||
H14 | 0.70(4) | C32A | 0.70(4) | H15 | 0.70(4) | ||
H16 | 0.70(4) | C33A | 0.80(3) | H17 | 0.80(3) | ||
H18 | 0.80(3) | C34A | 0.80(3) | H19 | 0.80(3) | ||
H1D | 0.80(3) | C35A | 0.80(3) | H1E | 0.80(3) | ||
H1F | 0.80(3) | C36A | 0.80(3) | H1G | 0.80(3) | ||
H1H | 0.80(3) | C37A | 0.42(2) | H37C | 0.42(2) | ||
H37D | 0.42(2) | C38A | 0.42(2) | C39A | 0.42(2) | ||
H39C | 0.42(2) | H39D | 0.42(2) | C40A | 0.42(2) |
Experimental
Single crystals of C40H104K4Li4O12Si8 [3167tri] were []. A suitable crystal was selected and [] on a Xcalibur, Sapphire3 diffractometer. The crystal was kept at 173.15 K during data collection. Using Olex2 [1], the structure was solved with the SIR2004 [2] structure solution program using Direct Methods and refined with the ShelXL [3] refinement package using Least Squares minimisation.
Crystal structure determination of [3167tri]
Crystal Data for C40H104K4Li4O12Si8 (M =1186.11 g/mol): orthorhombic, space group Pbca (no. 61), a = 13.9966(5) Å, b = 22.8582(8) Å, c = 44.793(2) Å, V = 14330.9(10) Å3, Z = 8, T = 173.15 K, μ(MoKα) = 0.424 mm-1, Dcalc = 1.099 g/cm3, 189441 reflections measured (4.368° ≤ 2Θ ≤ 51.998°), 14062 unique (Rint = 0.1146, Rsigma = 0.0569) which were used in all calculations. The final R1 was 0.0796 (I > 2σ(I)) and wR2 was 0.1933 (all data).
Refinement model description
Number of restraints - 470, number of constraints - unknown.
Details:
1. Fixed Uiso
At 1.2 times of:
All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Rigid bond restraints
O9B, C25B, C26B, C27B, C28B, O9A, C25A, C26A, C27A, C28A
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
O10B, C29B, C30B, C31B, C32B, O10A, C29A, C30A, C31A, C32A
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
O12B, C37B, C38B, C39B, C40B, O12A, C37A, C38A, C39A, C40A
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
O11B, C33B, C34B, C35B, C36B, O11A, C33A, C34A, C35A, C36A
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O11B ≈ C33B ≈ C34B ≈ C35B ≈ C36B ≈ O11A ≈ C33A ≈
C34A ≈ C35A ≈ C36A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(O9A) ≈ Ueq, Uanis(C27A) ≈ Ueq, Uanis(C28A) ≈ Ueq, Uanis(C26A)
≈ Ueq, Uanis(C25A) ≈ Ueq, Uanis(C28B) ≈ Ueq, Uanis(C27B) ≈ Ueq,
Uanis(C26B) ≈ Ueq, Uanis(C25B) ≈ Ueq, Uanis(O9B) ≈ Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(O10A) ≈ Ueq, Uanis(C31A) ≈ Ueq, Uanis(C30A) ≈ Ueq,
Uanis(C29A) ≈ Ueq, Uanis(C32A) ≈ Ueq, Uanis(O10B) ≈ Ueq,
Uanis(C29B) ≈ Ueq, Uanis(C30B) ≈ Ueq, Uanis(C31B) ≈ Ueq,
Uanis(C32B) ≈ Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O12B) ≈ Ueq, Uanis(C40B) ≈ Ueq, Uanis(C39B) ≈ Ueq,
Uanis(C38B) ≈ Ueq, Uanis(C37B) ≈ Ueq, Uanis(O12A) ≈ Ueq,
Uanis(C37A) ≈ Ueq, Uanis(C38A) ≈ Ueq, Uanis(C39A) ≈ Ueq,
Uanis(C40A) ≈ Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O11A) ≈ Ueq, Uanis(C33A) ≈ Ueq, Uanis(C34A) ≈ Ueq,
Uanis(C35A) ≈ Ueq, Uanis(C36A) ≈ Ueq, Uanis(O11B) ≈ Ueq,
Uanis(C36B) ≈ Ueq, Uanis(C35B) ≈ Ueq, Uanis(C34B) ≈ Ueq,
Uanis(C33B) ≈ Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
Sof(O9B)=Sof(C25B)=Sof(H25A)=Sof(H25B)=Sof(C26B)=Sof(H26A)=Sof(H26B)=
Sof(C27B)=Sof(H27A)=Sof(H27B)=Sof(C28B)=Sof(H28A)=Sof(H28B)=1-FVAR(1)
Sof(O9A)=Sof(C25A)=Sof(H1)=Sof(H2)=Sof(C26A)=Sof(H3)=Sof(H4)=Sof(C27A)=
Sof(H5)=Sof(H6)=Sof(C28A)=Sof(H7)=Sof(H8)=FVAR(1)
Sof(O11B)=Sof(C33B)=Sof(H33A)=Sof(H33B)=Sof(C34B)=Sof(C35B)=Sof(H35A)=
Sof(H35B)=Sof(C36B)=1-FVAR(2)
Sof(O11A)=Sof(C33A)=Sof(H17)=Sof(H18)=Sof(C34A)=Sof(H19)=Sof(H1D)=Sof(C35A)=
Sof(H1E)=Sof(H1F)=Sof(C36A)=Sof(H1G)=Sof(H1H)=FVAR(2)
Sof(O10A)=Sof(C29A)=Sof(H9)=Sof(H10)=Sof(C30A)=Sof(H11)=Sof(H12)=Sof(C31A)=
Sof(H13)=Sof(H14)=Sof(C32A)=Sof(H15)=Sof(H16)=1-FVAR(3)
Sof(O10B)=Sof(C29B)=Sof(H29A)=Sof(H29B)=Sof(C30B)=Sof(H30A)=Sof(H30B)=
Sof(C31B)=Sof(H31A)=Sof(H31B)=Sof(C32B)=Sof(H32A)=Sof(H32B)=FVAR(3)
Sof(O12A)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(C39A)=Sof(H39C)=
Sof(H39D)=Sof(C40A)=1-FVAR(4)
Sof(O12B)=Sof(C37B)=Sof(H37A)=Sof(H37B)=Sof(C38B)=Sof(H38A)=Sof(H38B)=
Sof(C39B)=Sof(H39A)=Sof(H39B)=Sof(C40B)=Sof(H40A)=Sof(H40B)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
C25B(H25A,H25B), C26B(H26A,H26B), C27B(H27A,H27B), C28B(H28A,H28B), C29B(H29A,
H29B), C30B(H30A,H30B), C31B(H31A,H31B), C32B(H32A,H32B), C33B(H33A,H33B),
C35B(H35A,H35B), C37B(H37A,H37B), C38B(H38A,H38B), C39B(H39A,H39B), C40B(H40A,
H40B), C25A(H1,H2), C26A(H3,H4), C27A(H5,H6), C28A(H7,H8), C29A(H9,H10),
C30A(H11,H12), C31A(H13,H14), C32A(H15,H16), C33A(H17,H18), C34A(H19,H1D),
C35A(H1E,H1F), C36A(H1G,H1H), C37A(H37C,H37D), C39A(H39C,H39D)
5.b Idealised Me refined as rotating group:
C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,
H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
H24C)
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