Identification code | B0988 |
Empirical formula | C40H108K2Li8N2O2Si8 |
Formula weight | 1007.72 |
Temperature/K | 100.0 |
Crystal system | monoclinic |
Space group | P21/c |
a/Å | 21.4528(12) |
b/Å | 17.1385(8) |
c/Å | 20.4255(11) |
α/° | 90 |
β/° | 115.646(2) |
γ/° | 90 |
Volume/Å3 | 6770.0(6) |
Z | 4 |
ρcalcg/cm3 | 0.989 |
μ/mm‑1 | 0.309 |
F(000) | 2208.0 |
Crystal size/mm3 | 0.53 × 0.49 × 0.39 |
Radiation | MoKα (λ = 0.71073) |
2Θ range for data collection/° | 4.496 to 62 |
Index ranges | -31 ≤ h ≤ 31, -24 ≤ k ≤ 24, -29 ≤ l ≤ 29 |
Reflections collected | 226422 |
Independent reflections | 21569 [Rint = 0.0402, Rsigma = 0.0201] |
Data/restraints/parameters | 21569/0/651 |
Goodness-of-fit on F2 | 1.044 |
Final R indexes [I>=2σ (I)] | R1 = 0.0421, wR2 = 0.1079 |
Final R indexes [all data] | R1 = 0.0535, wR2 = 0.1162 |
Largest diff. peak/hole / e Å-3 | 2.19/-0.59 |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
K1 | 8067.6(2) | 3503.2(2) | 3805.2(2) | 25.03(6) |
K2 | 6464.8(2) | 5892.1(2) | 2492.9(2) | 25.67(6) |
Si6 | 8481.0(2) | 5332.3(2) | 4968.7(2) | 22.27(8) |
Si3 | 6146.1(2) | 4105.2(2) | 1201.7(2) | 20.83(7) |
Si7 | 8613.5(2) | 7057.7(2) | 2519.1(2) | 22.31(8) |
Si5 | 5640.1(2) | 5701.4(2) | 3798.5(2) | 22.25(8) |
Si4 | 6369.0(2) | 2418.3(2) | 3374.1(2) | 25.62(8) |
Si8 | 6046.3(2) | 7777.5(2) | 1297.9(2) | 23.72(8) |
Si2 | 9197.7(2) | 4273.2(3) | 2229.2(2) | 27.98(9) |
Si1 | 9096.1(2) | 1525.5(3) | 4466.5(3) | 34.13(10) |
O2 | 7636.4(5) | 7254.0(5) | 3867.2(6) | 25.07(19) |
O1 | 7825.6(5) | 2674.8(6) | 2038.0(5) | 24.64(19) |
N1 | 7760.2(7) | 999.2(8) | 2074.2(8) | 33.2(3) |
N2 | 6983.0(8) | 8605.8(7) | 4115.9(8) | 35.1(3) |
C29 | 7787.4(7) | 5331.6(8) | 4047.2(7) | 22.4(2) |
C13 | 6869.9(7) | 4186.6(7) | 2108.5(7) | 20.6(2) |
C17 | 7011.9(7) | 2143.2(8) | 3044.7(8) | 24.4(3) |
C14 | 5291.4(7) | 4550.3(9) | 1054.0(8) | 28.3(3) |
C9 | 8848.5(7) | 4154.2(9) | 2898.5(8) | 26.8(3) |
C34 | 9423.9(8) | 6724.7(10) | 3316.1(9) | 33.9(3) |
C36 | 8503.1(8) | 8130.9(9) | 2672.6(9) | 30.7(3) |
C26 | 6118.4(8) | 5159.8(8) | 4677.8(8) | 29.5(3) |
C33 | 7878.9(8) | 6500.6(8) | 2508.8(8) | 25.1(3) |
C25 | 6118.5(8) | 6567.7(8) | 3725.4(8) | 24.8(3) |
C35 | 8748.0(9) | 7001.6(10) | 1666.9(9) | 34.5(3) |
C21 | 8026.2(8) | 7817.0(9) | 4397.8(9) | 31.5(3) |
C32 | 8166.8(9) | 5844.7(9) | 5586.8(8) | 32.2(3) |
C30 | 8844.7(10) | 4361.4(10) | 5406.0(9) | 37.4(4) |
C19 | 5580.2(8) | 2869.5(9) | 2635.9(10) | 32.7(3) |
C1 | 7735.7(9) | 2230.2(10) | 1416.6(9) | 34.3(3) |
C27 | 5491.8(8) | 4981.0(9) | 3045.4(9) | 31.1(3) |
C16 | 5941.5(8) | 3042.2(9) | 949.9(9) | 34.2(3) |
C5 | 9026.1(8) | 2125.8(9) | 3689.9(9) | 31.6(3) |
C18 | 6734.5(9) | 3154.8(10) | 4139.5(9) | 34.0(3) |
C40 | 5810.5(8) | 6756.2(9) | 918.5(10) | 34.6(3) |
C38 | 5258.7(9) | 8392.7(10) | 781.6(9) | 36.2(3) |
C39 | 6733.5(8) | 8107.3(9) | 1019.7(9) | 30.9(3) |
C28 | 4741.3(8) | 5904.1(10) | 3708.7(10) | 33.4(3) |
C2 | 7396.7(9) | 1443.3(10) | 1401.9(10) | 38.5(4) |
C37 | 6358.3(9) | 7807.0(11) | 2290.6(9) | 34.1(3) |
C15 | 6408.8(9) | 4540.8(11) | 515.5(9) | 35.2(3) |
C11 | 9913.4(9) | 4984.3(12) | 2389.4(11) | 43.8(4) |
C31 | 9241.3(9) | 5899.5(12) | 4992.5(11) | 43.4(4) |
C12 | 8460.1(9) | 4538.8(12) | 1330.0(10) | 39.9(4) |
C10 | 9550.6(9) | 3298.7(12) | 2118.0(12) | 43.2(4) |
C22 | 7690.1(9) | 8618.3(9) | 4226.5(10) | 36.6(3) |
C3 | 7329.4(10) | 329.4(10) | 2078.3(12) | 47.6(5) |
C8 | 10004.2(11) | 1272.3(14) | 5135.5(13) | 58.4(6) |
C6 | 8708.4(11) | 2048.7(11) | 5015.7(10) | 44.3(4) |
C4 | 8426.9(10) | 707.9(13) | 2136.9(12) | 49.9(5) |
C7 | 8624.3(11) | 571.7(10) | 4168.0(12) | 47.0(5) |
C20 | 6044.1(13) | 1585.1(11) | 3739.8(14) | 53.4(5) |
C23 | 6636.1(12) | 9343.2(10) | 3796.5(13) | 50.4(5) |
C24 | 6924.2(12) | 8473.7(12) | 4801.0(11) | 47.2(5) |
Li3 | 7828.5(13) | 3807.1(15) | 2085.5(14) | 26.4(5) |
Li1 | 7940.7(13) | 1892.2(15) | 2843.4(15) | 27.7(5) |
Li2 | 8750.6(13) | 2889.2(16) | 2780.9(16) | 30.3(5) |
Li4 | 6997.9(12) | 2901.3(14) | 2195.0(13) | 24.4(4) |
Li5 | 6646.3(14) | 7584.6(15) | 3458.9(15) | 28.7(5) |
Li6 | 7221.9(13) | 6364.3(14) | 4157.6(13) | 25.9(5) |
Li8 | 7412.4(14) | 7440.9(14) | 2835.8(14) | 28.1(5) |
Li7 | 8069.5(13) | 6384.9(15) | 3634.1(14) | 27.4(5) |
Atom | U11 | U22 | U33 | U23 | U13 | U12 |
---|---|---|---|---|---|---|
K1 | 27.36(14) | 21.56(12) | 24.47(14) | -2.08(10) | 9.64(11) | 0.95(10) |
K2 | 28.66(14) | 23.81(13) | 25.51(14) | -0.36(10) | 12.63(12) | 1.88(10) |
Si6 | 23.13(17) | 20.86(16) | 18.50(17) | 1.96(13) | 4.96(14) | 3.29(13) |
Si3 | 18.94(16) | 19.35(15) | 19.19(17) | -1.29(12) | 3.54(13) | 2.20(12) |
Si7 | 21.47(16) | 22.49(16) | 22.75(18) | 2.95(13) | 9.37(14) | 0.88(13) |
Si5 | 22.82(17) | 20.58(16) | 22.13(17) | -0.72(13) | 8.57(14) | 3.07(13) |
Si4 | 27.74(19) | 19.15(16) | 34.9(2) | -0.30(14) | 18.24(17) | -1.14(13) |
Si8 | 25.48(18) | 22.53(17) | 21.44(18) | 5.30(13) | 8.55(15) | 4.35(13) |
Si2 | 18.06(16) | 33.1(2) | 33.3(2) | -5.46(16) | 11.58(16) | -1.43(14) |
Si1 | 29.8(2) | 23.80(19) | 35.9(2) | 4.07(16) | 2.17(18) | 5.79(15) |
O2 | 31.0(5) | 17.5(4) | 24.6(5) | -2.3(3) | 10.0(4) | -1.3(4) |
O1 | 24.5(5) | 25.0(4) | 25.2(5) | -6.9(4) | 11.5(4) | 1.2(4) |
N1 | 27.8(6) | 26.6(6) | 41.2(8) | -12.9(5) | 11.1(6) | 4.6(5) |
N2 | 59.3(9) | 21.4(5) | 31.4(7) | 2.1(5) | 26.0(7) | 12.9(6) |
C29 | 24.9(6) | 19.4(5) | 19.2(6) | 1.6(4) | 6.2(5) | 2.7(5) |
C13 | 18.2(5) | 19.5(5) | 21.0(6) | -2.9(4) | 5.7(5) | -0.7(4) |
C17 | 24.2(6) | 19.2(5) | 29.3(7) | -0.6(5) | 11.1(5) | 2.2(5) |
C14 | 21.3(6) | 28.9(7) | 27.2(7) | -1.4(5) | 3.5(5) | 4.8(5) |
C9 | 20.8(6) | 28.8(6) | 30.1(7) | -4.1(5) | 10.1(6) | -0.6(5) |
C34 | 30.0(7) | 35.2(8) | 31.3(8) | 7.1(6) | 8.3(6) | 3.8(6) |
C36 | 28.5(7) | 24.2(6) | 36.3(8) | 0.9(6) | 11.2(6) | -1.0(5) |
C26 | 32.4(7) | 23.7(6) | 27.0(7) | 3.0(5) | 7.8(6) | -0.6(5) |
C33 | 26.0(6) | 21.1(6) | 29.1(7) | 1.3(5) | 12.6(6) | -0.4(5) |
C25 | 28.2(6) | 19.9(6) | 25.9(7) | 2.2(5) | 11.3(6) | 2.7(5) |
C35 | 38.1(8) | 40.1(8) | 28.8(8) | 1.0(6) | 17.8(7) | -4.1(7) |
C21 | 34.6(8) | 23.8(6) | 30.9(8) | -5.1(5) | 9.3(6) | -3.4(5) |
C32 | 44.0(9) | 26.5(7) | 25.0(7) | -0.8(5) | 14.0(6) | 4.5(6) |
C30 | 43.8(9) | 29.7(7) | 24.8(7) | 3.4(6) | 1.7(7) | 13.7(6) |
C19 | 21.7(6) | 29.7(7) | 44.8(9) | -8.2(6) | 12.7(6) | -2.3(5) |
C1 | 36.0(8) | 38.9(8) | 30.1(8) | -11.1(6) | 16.4(7) | 0.8(6) |
C27 | 33.2(7) | 29.8(7) | 31.1(7) | -8.2(6) | 14.6(6) | -2.9(6) |
C16 | 28.7(7) | 24.4(6) | 32.6(8) | -7.9(6) | -2.4(6) | 0.9(5) |
C5 | 22.9(6) | 29.3(7) | 36.7(8) | -0.7(6) | 7.2(6) | 2.7(5) |
C18 | 33.9(8) | 37.2(8) | 34.2(8) | -5.5(6) | 17.8(7) | 2.2(6) |
C40 | 28.2(7) | 26.3(7) | 39.2(9) | 1.6(6) | 5.2(6) | -2.3(5) |
C38 | 34.1(8) | 38.7(8) | 32.2(8) | 11.9(7) | 10.9(7) | 13.1(6) |
C39 | 32.6(7) | 29.6(7) | 29.3(7) | 6.5(6) | 12.3(6) | -0.5(6) |
C28 | 28.7(7) | 34.9(8) | 39.2(8) | 3.7(6) | 17.1(7) | 6.0(6) |
C2 | 39.1(8) | 34.9(8) | 36.3(9) | -17.2(7) | 11.3(7) | 0.0(7) |
C37 | 36.9(8) | 41.1(8) | 25.5(7) | 9.1(6) | 14.7(6) | 15.4(7) |
C15 | 36.9(8) | 42.5(9) | 26.4(7) | 4.9(6) | 13.9(6) | 7.2(7) |
C11 | 30.4(8) | 55.0(11) | 50.9(11) | -10.2(9) | 22.2(8) | -13.3(7) |
C31 | 31.5(8) | 51.3(10) | 42.1(10) | -0.7(8) | 11.0(7) | -9.4(7) |
C12 | 31.9(8) | 50.9(10) | 34.5(9) | -2.1(7) | 12.3(7) | 1.2(7) |
C10 | 33.5(8) | 46.9(10) | 54.5(11) | -7.0(8) | 24.0(8) | 7.9(7) |
C22 | 47.2(9) | 23.1(6) | 41.5(9) | -6.4(6) | 21.2(8) | -10.7(6) |
C3 | 44.7(10) | 28.1(8) | 60.0(12) | -15.5(8) | 13.2(9) | -0.9(7) |
C8 | 39.1(10) | 50.5(11) | 58.6(13) | 9.3(10) | -4.1(9) | 12.7(9) |
C6 | 58.3(11) | 34.8(8) | 34.7(9) | 9.1(7) | 15.4(8) | 9.3(8) |
C4 | 36.8(9) | 50.9(11) | 57.3(12) | -20.8(9) | 15.9(9) | 13.9(8) |
C7 | 48.1(10) | 26.2(7) | 53.2(11) | 3.9(7) | 9.4(9) | 0.9(7) |
C20 | 68.6(13) | 33.6(9) | 82.5(16) | 9.7(9) | 55.7(13) | -1.9(9) |
C23 | 60.4(12) | 26.5(8) | 70.6(14) | 1.6(8) | 34.1(11) | 9.5(8) |
C24 | 64.7(13) | 42.2(9) | 48.9(11) | -12.6(8) | 38.0(10) | -10.0(9) |
Li3 | 23.7(11) | 27.5(11) | 28.0(12) | -1.2(9) | 11.2(10) | 0.6(9) |
Li1 | 24.3(11) | 24.4(11) | 32.2(13) | -4.6(10) | 10.2(10) | 3.4(9) |
Li2 | 23.6(11) | 29.9(12) | 37.3(14) | -2.4(10) | 13.1(11) | 2.2(9) |
Li4 | 21.4(10) | 22.9(10) | 25.8(12) | -1.6(9) | 7.5(9) | 1.6(8) |
Li5 | 34.3(13) | 25.1(11) | 29.5(13) | 2.5(10) | 16.5(11) | 5.4(10) |
Li6 | 29.7(12) | 21.3(10) | 21.8(11) | 0.7(9) | 6.5(10) | 2.7(9) |
Li8 | 35.7(13) | 22.6(11) | 27.5(12) | 2.4(9) | 15.0(11) | 2.3(9) |
Li7 | 26.4(12) | 24.9(11) | 27.9(12) | 1.6(9) | 8.9(10) | -0.5(9) |
Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
---|---|---|---|---|---|---|
K1 | Si6 | 3.7997(5) | Si2 | C10 | 1.8877(18) | |
K1 | Si4 | 3.8384(5) | Si2 | Li3 | 2.933(2) | |
K1 | C29 | 3.2685(13) | Si2 | Li2 | 2.958(3) | |
K1 | C13 | 3.5037(14) | Si1 | C5 | 1.8415(18) | |
K1 | C17 | 3.1510(15) | Si1 | C8 | 1.883(2) | |
K1 | C9 | 3.1885(15) | Si1 | C6 | 1.887(2) | |
K1 | C5 | 3.2055(16) | Si1 | C7 | 1.8800(19) | |
K1 | Li3 | 3.363(3) | O2 | C21 | 1.4215(17) | |
K1 | Li1 | 3.331(2) | O2 | Li5 | 1.999(3) | |
K1 | Li2 | 3.207(3) | O2 | Li6 | 1.981(3) | |
K1 | Li4 | 3.258(2) | O2 | Li8 | 1.974(3) | |
K2 | Si3 | 3.9041(5) | O2 | Li7 | 1.921(3) | |
K2 | Si5 | 3.7988(5) | O1 | C1 | 1.4202(17) | |
K2 | Si8 | 3.9126(5) | O1 | Li3 | 1.943(3) | |
K2 | C29 | 3.3548(14) | O1 | Li1 | 2.053(3) | |
K2 | C13 | 3.2414(13) | O1 | Li2 | 1.941(3) | |
K2 | C33 | 3.1948(14) | O1 | Li4 | 1.975(3) | |
K2 | C25 | 3.1382(15) | N1 | C2 | 1.465(2) | |
K2 | C37 | 3.3032(18) | N1 | C3 | 1.476(2) | |
K2 | Li5 | 3.434(3) | N1 | C4 | 1.467(2) | |
K2 | Li6 | 3.174(2) | N1 | Li1 | 2.106(3) | |
K2 | Li8 | 3.231(3) | N2 | C22 | 1.434(2) | |
K2 | Li7 | 3.324(3) | N2 | C23 | 1.468(2) | |
Si6 | C29 | 1.8255(14) | N2 | C24 | 1.476(2) | |
Si6 | C32 | 1.8857(16) | N2 | Li5 | 2.132(3) | |
Si6 | C30 | 1.8900(16) | C29 | Li6 | 2.212(3) | |
Si6 | C31 | 1.8812(18) | C29 | Li7 | 2.186(3) | |
Si6 | Li6 | 3.049(2) | C13 | Li3 | 2.177(3) | |
Si6 | Li7 | 3.063(3) | C13 | Li4 | 2.218(3) | |
Si3 | C13 | 1.8363(14) | C17 | Li1 | 2.244(3) | |
Si3 | C14 | 1.8857(14) | C17 | Li4 | 2.158(3) | |
Si3 | C16 | 1.8923(15) | C9 | Li3 | 2.180(3) | |
Si3 | C15 | 1.8770(17) | C9 | Li2 | 2.181(3) | |
Si3 | Li4 | 2.916(2) | C33 | Li8 | 2.150(3) | |
Si7 | C34 | 1.8837(16) | C33 | Li7 | 2.162(3) | |
Si7 | C36 | 1.8978(15) | C25 | Li5 | 2.269(3) | |
Si7 | C33 | 1.8349(14) | C25 | Li6 | 2.167(3) | |
Si7 | C35 | 1.8861(16) | C21 | C22 | 1.520(2) | |
Si7 | Li8 | 2.989(3) | C1 | C2 | 1.526(2) | |
Si5 | C26 | 1.8828(15) | C5 | Li1 | 2.255(3) | |
Si5 | C25 | 1.8472(14) | C5 | Li2 | 2.135(3) | |
Si5 | C27 | 1.8889(15) | C2 | Li1 | 2.766(3) | |
Si5 | C28 | 1.8884(16) | C37 | Li5 | 2.224(3) | |
Si4 | C17 | 1.8386(14) | C37 | Li8 | 2.137(3) | |
Si4 | C19 | 1.8779(17) | Li3 | Li2 | 2.444(4) | |
Si4 | C18 | 1.8951(17) | Li3 | Li4 | 2.445(4) | |
Si4 | C20 | 1.8798(18) | Li1 | Li2 | 2.479(4) | |
Si8 | C40 | 1.8922(16) | Li1 | Li4 | 2.553(3) | |
Si8 | C38 | 1.8805(16) | Li2 | Li4 | 3.417(3) | |
Si8 | C39 | 1.8817(16) | Li5 | Li6 | 2.532(3) | |
Si8 | C37 | 1.8405(17) | Li5 | Li8 | 2.489(4) | |
Si2 | C9 | 1.8324(16) | Li6 | Li8 | 3.437(4) | |
Si2 | C11 | 1.8749(17) | Li6 | Li7 | 2.477(4) | |
Si2 | C12 | 1.8891(18) | Li8 | Li7 | 2.435(4) |
Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
---|---|---|---|---|---|---|---|---|
Si6 | K1 | Si4 | 118.984(11) | Li7 | C29 | K2 | 70.15(8) | |
C29 | K1 | Si6 | 28.69(2) | Li7 | C29 | Li6 | 68.55(10) | |
C29 | K1 | Si4 | 106.30(3) | K2 | C13 | K1 | 102.74(4) | |
C29 | K1 | C13 | 74.03(3) | Si3 | C13 | K1 | 155.55(6) | |
C29 | K1 | Li3 | 93.13(5) | Si3 | C13 | K2 | 96.58(5) | |
C29 | K1 | Li1 | 155.58(5) | Si3 | C13 | Li3 | 110.48(9) | |
C13 | K1 | Si6 | 102.45(2) | Si3 | C13 | Li4 | 91.52(8) | |
C13 | K1 | Si4 | 73.62(2) | Li3 | C13 | K1 | 68.05(8) | |
C17 | K1 | Si6 | 147.35(3) | Li3 | C13 | K2 | 129.02(8) | |
C17 | K1 | Si4 | 28.38(3) | Li3 | C13 | Li4 | 67.62(10) | |
C17 | K1 | C29 | 130.07(4) | Li4 | C13 | K1 | 64.95(7) | |
C17 | K1 | C13 | 72.35(3) | Li4 | C13 | K2 | 155.99(9) | |
C17 | K1 | C9 | 114.76(4) | Si4 | C17 | K1 | 97.06(6) | |
C17 | K1 | C5 | 76.47(4) | Si4 | C17 | Li1 | 169.31(11) | |
C17 | K1 | Li3 | 81.23(5) | Si4 | C17 | Li4 | 112.85(9) | |
C17 | K1 | Li1 | 40.38(5) | Li1 | C17 | K1 | 74.12(7) | |
C17 | K1 | Li2 | 82.50(5) | Li4 | C17 | K1 | 73.02(7) | |
C17 | K1 | Li4 | 39.30(5) | Li4 | C17 | Li1 | 70.87(10) | |
C9 | K1 | Si6 | 92.03(3) | Si2 | C9 | K1 | 163.62(7) | |
C9 | K1 | Si4 | 136.18(3) | Si2 | C9 | Li3 | 93.54(9) | |
C9 | K1 | C29 | 85.96(4) | Si2 | C9 | Li2 | 94.56(10) | |
C9 | K1 | C13 | 69.71(4) | Li3 | C9 | K1 | 74.96(8) | |
C9 | K1 | C5 | 72.54(4) | Li3 | C9 | Li2 | 68.16(11) | |
C9 | K1 | Li3 | 38.76(5) | Li2 | C9 | K1 | 70.51(8) | |
C9 | K1 | Li1 | 82.93(5) | Si7 | C33 | K2 | 167.70(7) | |
C9 | K1 | Li2 | 39.88(6) | Si7 | C33 | Li8 | 96.85(9) | |
C9 | K1 | Li4 | 80.91(5) | Si7 | C33 | Li7 | 105.61(10) | |
C5 | K1 | Si6 | 132.07(3) | Li8 | C33 | K2 | 71.35(8) | |
C5 | K1 | Si4 | 101.65(3) | Li8 | C33 | Li7 | 68.77(11) | |
C5 | K1 | C29 | 152.00(4) | Li7 | C33 | K2 | 73.90(8) | |
C5 | K1 | C13 | 113.12(4) | Si5 | C25 | K2 | 95.79(5) | |
C5 | K1 | Li3 | 81.38(5) | Si5 | C25 | Li5 | 171.50(11) | |
C5 | K1 | Li1 | 40.31(5) | Si5 | C25 | Li6 | 112.64(9) | |
C5 | K1 | Li2 | 38.90(6) | Li5 | C25 | K2 | 77.00(8) | |
C5 | K1 | Li4 | 83.49(5) | Li6 | C25 | K2 | 70.81(8) | |
Li3 | K1 | Si6 | 114.47(4) | Li6 | C25 | Li5 | 69.56(10) | |
Li3 | K1 | Si4 | 97.76(4) | O2 | C21 | C22 | 111.95(13) | |
Li3 | K1 | C13 | 36.89(5) | O1 | C1 | C2 | 111.77(14) | |
Li1 | K1 | Si6 | 171.97(4) | Si1 | C5 | K1 | 99.43(7) | |
Li1 | K1 | Si4 | 68.66(4) | Si1 | C5 | Li1 | 103.50(10) | |
Li1 | K1 | C13 | 81.72(5) | Si1 | C5 | Li2 | 168.56(11) | |
Li1 | K1 | Li3 | 64.90(6) | Li1 | C5 | K1 | 72.83(7) | |
Li2 | K1 | Si6 | 129.04(5) | Li2 | C5 | K1 | 70.59(8) | |
Li2 | K1 | Si4 | 110.36(5) | Li2 | C5 | Li1 | 68.70(11) | |
Li2 | K1 | C29 | 125.39(6) | N1 | C2 | C1 | 112.63(14) | |
Li2 | K1 | C13 | 79.10(5) | N1 | C2 | Li1 | 48.58(9) | |
Li2 | K1 | Li3 | 43.59(7) | C1 | C2 | Li1 | 75.84(10) | |
Li2 | K1 | Li1 | 44.52(7) | Si8 | C37 | K2 | 94.76(7) | |
Li2 | K1 | Li4 | 63.81(6) | Si8 | C37 | Li5 | 167.74(13) | |
Li4 | K1 | Si6 | 139.85(4) | Si8 | C37 | Li8 | 111.37(10) | |
Li4 | K1 | Si4 | 55.32(4) | Li5 | C37 | K2 | 73.95(8) | |
Li4 | K1 | C29 | 111.16(5) | Li8 | C37 | K2 | 69.08(8) | |
Li4 | K1 | C13 | 38.07(5) | Li8 | C37 | Li5 | 69.56(11) | |
Li4 | K1 | Li3 | 43.31(6) | N2 | C22 | C21 | 112.76(13) | |
Li4 | K1 | Li1 | 45.58(6) | Si2 | Li3 | K1 | 104.13(7) | |
Si3 | K2 | Si8 | 107.489(11) | O1 | Li3 | K1 | 83.87(9) | |
Si5 | K2 | Si3 | 114.089(11) | O1 | Li3 | Si2 | 104.98(10) | |
Si5 | K2 | Si8 | 117.271(11) | O1 | Li3 | C13 | 108.47(12) | |
C29 | K2 | Si3 | 104.11(2) | O1 | Li3 | C9 | 106.92(12) | |
C29 | K2 | Si5 | 76.77(3) | O1 | Li3 | Li2 | 50.98(9) | |
C29 | K2 | Si8 | 134.31(3) | O1 | Li3 | Li4 | 51.96(9) | |
C29 | K2 | Li5 | 81.90(5) | C13 | Li3 | K1 | 75.06(8) | |
C13 | K2 | Si3 | 27.86(2) | C13 | Li3 | Si2 | 146.19(12) | |
C13 | K2 | Si5 | 110.34(3) | C13 | Li3 | C9 | 123.23(13) | |
C13 | K2 | Si8 | 127.36(3) | C13 | Li3 | Li2 | 135.59(14) | |
C13 | K2 | C29 | 76.43(3) | C13 | Li3 | Li4 | 56.98(9) | |
C13 | K2 | C37 | 151.27(4) | C9 | Li3 | K1 | 66.28(8) | |
C13 | K2 | Li5 | 157.71(5) | C9 | Li3 | Si2 | 38.57(6) | |
C13 | K2 | Li7 | 95.40(5) | C9 | Li3 | Li2 | 55.94(9) | |
C33 | K2 | Si3 | 98.67(3) | C9 | Li3 | Li4 | 129.37(14) | |
C33 | K2 | Si5 | 138.56(3) | Li2 | Li3 | K1 | 64.79(9) | |
C33 | K2 | Si8 | 72.38(3) | Li2 | Li3 | Si2 | 66.02(9) | |
C33 | K2 | C29 | 70.94(4) | Li2 | Li3 | Li4 | 88.67(12) | |
C33 | K2 | C13 | 86.78(3) | Li4 | Li3 | K1 | 66.04(8) | |
C33 | K2 | C37 | 71.99(4) | Li4 | Li3 | Si2 | 154.34(12) | |
C33 | K2 | Li5 | 81.22(5) | O1 | Li1 | K1 | 83.21(8) | |
C33 | K2 | Li8 | 39.09(5) | O1 | Li1 | N1 | 87.57(11) | |
C33 | K2 | Li7 | 38.68(5) | O1 | Li1 | C17 | 102.31(11) | |
C25 | K2 | Si3 | 142.97(3) | O1 | Li1 | C5 | 102.98(12) | |
C25 | K2 | Si5 | 28.93(3) | O1 | Li1 | C2 | 58.65(8) | |
C25 | K2 | Si8 | 97.22(3) | O1 | Li1 | Li2 | 49.64(9) | |
C25 | K2 | C29 | 75.13(4) | O1 | Li1 | Li4 | 49.32(8) | |
C25 | K2 | C13 | 135.10(4) | N1 | Li1 | K1 | 169.82(13) | |
C25 | K2 | C33 | 115.14(4) | N1 | Li1 | C17 | 112.64(12) | |
C25 | K2 | C37 | 72.92(4) | N1 | Li1 | C5 | 119.77(12) | |
C25 | K2 | Li5 | 40.08(5) | N1 | Li1 | C2 | 31.45(7) | |
C25 | K2 | Li6 | 40.15(5) | N1 | Li1 | Li2 | 111.67(13) | |
C25 | K2 | Li8 | 82.43(5) | N1 | Li1 | Li4 | 104.88(12) | |
C25 | K2 | Li7 | 82.92(5) | C17 | Li1 | K1 | 65.50(7) | |
C37 | K2 | Si3 | 135.43(3) | C17 | Li1 | C5 | 121.97(13) | |
C37 | K2 | Si5 | 98.36(3) | C17 | Li1 | C2 | 104.44(11) | |
C37 | K2 | Si8 | 27.96(3) | C17 | Li1 | Li2 | 125.10(13) | |
C37 | K2 | C29 | 112.78(4) | C17 | Li1 | Li4 | 52.99(8) | |
C37 | K2 | Li5 | 38.48(5) | C5 | Li1 | K1 | 66.86(7) | |
C37 | K2 | Li7 | 80.20(5) | C5 | Li1 | C2 | 133.28(12) | |
Li5 | K2 | Si3 | 173.66(5) | C5 | Li1 | Li2 | 53.35(10) | |
Li5 | K2 | Si5 | 68.95(4) | C5 | Li1 | Li4 | 126.92(13) | |
Li5 | K2 | Si8 | 66.37(4) | C2 | Li1 | K1 | 138.38(10) | |
Li6 | K2 | Si3 | 141.49(4) | Li2 | Li1 | K1 | 65.09(8) | |
Li6 | K2 | Si5 | 56.48(5) | Li2 | Li1 | C2 | 96.85(12) | |
Li6 | K2 | Si8 | 109.31(4) | Li2 | Li1 | Li4 | 85.52(11) | |
Li6 | K2 | C29 | 39.48(5) | Li4 | Li1 | K1 | 65.70(8) | |
Li6 | K2 | C13 | 115.02(5) | Li4 | Li1 | C2 | 76.21(10) | |
Li6 | K2 | C33 | 82.09(6) | K1 | Li2 | Li4 | 58.82(6) | |
Li6 | K2 | C37 | 81.74(5) | Si2 | Li2 | K1 | 107.48(8) | |
Li6 | K2 | Li5 | 44.84(6) | Si2 | Li2 | Li4 | 110.53(9) | |
Li6 | K2 | Li8 | 64.91(6) | O1 | Li2 | K1 | 88.33(9) | |
Li6 | K2 | Li7 | 44.73(7) | O1 | Li2 | Si2 | 104.14(12) | |
Li8 | K2 | Si3 | 134.49(5) | O1 | Li2 | C9 | 106.93(13) | |
Li8 | K2 | Si5 | 111.04(5) | O1 | Li2 | C5 | 111.61(14) | |
Li8 | K2 | Si8 | 53.82(5) | O1 | Li2 | Li3 | 51.03(9) | |
Li8 | K2 | C29 | 80.50(5) | O1 | Li2 | Li1 | 53.68(9) | |
Li8 | K2 | C13 | 125.72(5) | O1 | Li2 | Li4 | 29.52(7) | |
Li8 | K2 | C37 | 38.16(6) | C9 | Li2 | K1 | 69.60(8) | |
Li8 | K2 | Li5 | 43.72(6) | C9 | Li2 | Si2 | 38.13(6) | |
Li8 | K2 | Li7 | 43.59(6) | C9 | Li2 | Li3 | 55.90(9) | |
Li7 | K2 | Si3 | 119.89(5) | C9 | Li2 | Li1 | 135.69(13) | |
Li7 | K2 | Si5 | 100.68(5) | C9 | Li2 | Li4 | 94.10(10) | |
Li7 | K2 | Si8 | 96.66(4) | C5 | Li2 | K1 | 70.52(9) | |
Li7 | K2 | C29 | 38.21(5) | C5 | Li2 | Si2 | 144.02(13) | |
Li7 | K2 | Li5 | 63.71(6) | C5 | Li2 | C9 | 122.42(14) | |
C29 | Si6 | K1 | 59.28(4) | C5 | Li2 | Li3 | 138.56(14) | |
C29 | Si6 | C32 | 108.81(7) | C5 | Li2 | Li1 | 57.95(10) | |
C29 | Si6 | C30 | 118.18(7) | C5 | Li2 | Li4 | 99.02(11) | |
C29 | Si6 | C31 | 109.74(8) | Li3 | Li2 | K1 | 71.61(9) | |
C29 | Si6 | Li6 | 45.97(6) | Li3 | Li2 | Si2 | 64.96(9) | |
C29 | Si6 | Li7 | 44.80(6) | Li3 | Li2 | Li1 | 93.70(12) | |
C32 | Si6 | K1 | 138.47(6) | Li3 | Li2 | Li4 | 45.68(8) | |
C32 | Si6 | C30 | 106.72(8) | Li1 | Li2 | K1 | 70.39(9) | |
C32 | Si6 | Li6 | 66.69(7) | Li1 | Li2 | Si2 | 157.25(13) | |
C32 | Si6 | Li7 | 105.83(7) | Li1 | Li2 | Li4 | 48.15(8) | |
C30 | Si6 | K1 | 60.40(5) | K1 | Li4 | Li2 | 57.37(6) | |
C30 | Si6 | Li6 | 148.76(8) | Si3 | Li4 | K1 | 115.71(8) | |
C30 | Si6 | Li7 | 147.16(7) | Si3 | Li4 | Li2 | 120.74(9) | |
C31 | Si6 | K1 | 114.06(7) | O1 | Li4 | K1 | 86.34(8) | |
C31 | Si6 | C32 | 107.41(9) | O1 | Li4 | Si3 | 111.27(11) | |
C31 | Si6 | C30 | 105.47(9) | O1 | Li4 | C13 | 105.74(12) | |
C31 | Si6 | Li6 | 105.58(8) | O1 | Li4 | C17 | 108.17(12) | |
C31 | Si6 | Li7 | 68.37(8) | O1 | Li4 | Li3 | 50.79(9) | |
Li6 | Si6 | K1 | 103.10(5) | O1 | Li4 | Li1 | 52.04(9) | |
Li6 | Si6 | Li7 | 47.81(7) | O1 | Li4 | Li2 | 28.97(7) | |
Li7 | Si6 | K1 | 91.72(5) | C13 | Li4 | K1 | 76.98(8) | |
C13 | Si3 | K2 | 55.57(4) | C13 | Li4 | Si3 | 39.01(5) | |
C13 | Si3 | C14 | 118.02(6) | C13 | Li4 | Li3 | 55.40(9) | |
C13 | Si3 | C16 | 110.04(6) | C13 | Li4 | Li1 | 139.23(13) | |
C13 | Si3 | C15 | 109.08(7) | C13 | Li4 | Li2 | 96.52(10) | |
C13 | Si3 | Li4 | 49.48(6) | C17 | Li4 | K1 | 67.68(7) | |
C14 | Si3 | K2 | 70.40(5) | C17 | Li4 | Si3 | 140.54(11) | |
C14 | Si3 | C16 | 104.52(7) | C17 | Li4 | C13 | 128.34(13) | |
C14 | Si3 | Li4 | 132.11(7) | C17 | Li4 | Li3 | 134.33(13) | |
C16 | Si3 | K2 | 153.00(6) | C17 | Li4 | Li1 | 56.13(9) | |
C16 | Si3 | Li4 | 60.64(7) | C17 | Li4 | Li2 | 94.85(10) | |
C15 | Si3 | K2 | 99.86(6) | Li3 | Li4 | K1 | 70.65(8) | |
C15 | Si3 | C14 | 107.77(7) | Li3 | Li4 | Si3 | 75.47(9) | |
C15 | Si3 | C16 | 106.81(8) | Li3 | Li4 | Li1 | 91.86(11) | |
C15 | Si3 | Li4 | 120.04(7) | Li3 | Li4 | Li2 | 45.65(8) | |
Li4 | Si3 | K2 | 102.19(5) | Li1 | Li4 | K1 | 68.72(8) | |
C34 | Si7 | C36 | 106.58(8) | Li1 | Li4 | Si3 | 163.23(12) | |
C34 | Si7 | C35 | 109.23(8) | Li1 | Li4 | Li2 | 46.33(8) | |
C34 | Si7 | Li8 | 116.06(8) | O2 | Li5 | K2 | 80.56(8) | |
C36 | Si7 | Li8 | 64.55(7) | O2 | Li5 | N2 | 87.75(12) | |
C33 | Si7 | C34 | 108.61(7) | O2 | Li5 | C25 | 103.45(12) | |
C33 | Si7 | C36 | 109.77(7) | O2 | Li5 | C37 | 104.34(12) | |
C33 | Si7 | C35 | 115.89(7) | O2 | Li5 | Li6 | 50.18(9) | |
C33 | Si7 | Li8 | 45.59(7) | O2 | Li5 | Li8 | 50.76(9) | |
C35 | Si7 | C36 | 106.37(8) | N2 | Li5 | K2 | 168.00(12) | |
C35 | Si7 | Li8 | 134.56(8) | N2 | Li5 | C25 | 123.22(13) | |
C26 | Si5 | K2 | 119.01(5) | N2 | Li5 | C37 | 113.31(13) | |
C26 | Si5 | C27 | 106.55(7) | N2 | Li5 | Li6 | 111.94(13) | |
C26 | Si5 | C28 | 107.18(7) | N2 | Li5 | Li8 | 106.51(13) | |
C25 | Si5 | K2 | 55.27(5) | C25 | Li5 | K2 | 62.92(7) | |
C25 | Si5 | C26 | 112.39(7) | C25 | Li5 | Li6 | 53.32(9) | |
C25 | Si5 | C27 | 111.30(7) | C25 | Li5 | Li8 | 123.72(13) | |
C25 | Si5 | C28 | 115.08(7) | C37 | Li5 | K2 | 67.57(8) | |
C27 | Si5 | K2 | 56.64(5) | C37 | Li5 | C25 | 116.95(14) | |
C28 | Si5 | K2 | 133.01(6) | C37 | Li5 | Li6 | 125.98(13) | |
C28 | Si5 | C27 | 103.65(8) | C37 | Li5 | Li8 | 53.58(9) | |
C17 | Si4 | K1 | 54.56(5) | Li6 | Li5 | K2 | 62.12(8) | |
C17 | Si4 | C19 | 111.71(7) | Li8 | Li5 | K2 | 63.79(8) | |
C17 | Si4 | C18 | 111.38(7) | Li8 | Li5 | Li6 | 86.42(11) | |
C17 | Si4 | C20 | 114.61(8) | K2 | Li6 | Li8 | 58.34(6) | |
C19 | Si4 | K1 | 114.89(5) | Si6 | Li6 | K2 | 110.88(7) | |
C19 | Si4 | C18 | 107.18(7) | Si6 | Li6 | Li8 | 111.08(9) | |
C19 | Si4 | C20 | 105.76(10) | O2 | Li6 | K2 | 87.90(9) | |
C18 | Si4 | K1 | 58.35(5) | O2 | Li6 | Si6 | 101.67(10) | |
C20 | Si4 | K1 | 139.05(8) | O2 | Li6 | C29 | 104.38(12) | |
C20 | Si4 | C18 | 105.69(10) | O2 | Li6 | C25 | 107.88(12) | |
C40 | Si8 | K2 | 55.95(5) | O2 | Li6 | Li5 | 50.81(9) | |
C38 | Si8 | K2 | 136.12(6) | O2 | Li6 | Li8 | 29.57(7) | |
C38 | Si8 | C40 | 105.84(8) | O2 | Li6 | Li7 | 49.55(9) | |
C38 | Si8 | C39 | 107.06(7) | C29 | Li6 | K2 | 74.67(8) | |
C39 | Si8 | K2 | 115.99(5) | C29 | Li6 | Si6 | 36.40(5) | |
C39 | Si8 | C40 | 105.06(8) | C29 | Li6 | Li5 | 139.36(13) | |
C37 | Si8 | K2 | 57.28(6) | C29 | Li6 | Li8 | 95.31(10) | |
C37 | Si8 | C40 | 112.45(8) | C29 | Li6 | Li7 | 55.24(9) | |
C37 | Si8 | C38 | 114.36(8) | C25 | Li6 | K2 | 69.04(8) | |
C37 | Si8 | C39 | 111.43(8) | C25 | Li6 | Si6 | 150.38(12) | |
C9 | Si2 | C11 | 120.70(8) | C25 | Li6 | C29 | 129.63(13) | |
C9 | Si2 | C12 | 108.14(7) | C25 | Li6 | Li5 | 57.13(9) | |
C9 | Si2 | C10 | 107.83(8) | C25 | Li6 | Li8 | 94.24(10) | |
C9 | Si2 | Li3 | 47.89(7) | C25 | Li6 | Li7 | 134.31(13) | |
C9 | Si2 | Li2 | 47.31(7) | Li5 | Li6 | K2 | 73.03(9) | |
C11 | Si2 | C12 | 106.92(9) | Li5 | Li6 | Si6 | 152.47(12) | |
C11 | Si2 | C10 | 104.79(9) | Li5 | Li6 | Li8 | 46.27(8) | |
C11 | Si2 | Li3 | 154.61(8) | Li7 | Li6 | K2 | 70.86(9) | |
C11 | Si2 | Li2 | 146.18(9) | Li7 | Li6 | Si6 | 66.39(8) | |
C12 | Si2 | Li3 | 65.63(8) | Li7 | Li6 | Li5 | 90.86(12) | |
C12 | Si2 | Li2 | 106.88(8) | Li7 | Li6 | Li8 | 45.10(8) | |
C10 | Si2 | C12 | 107.88(9) | K2 | Li8 | Li6 | 56.75(6) | |
C10 | Si2 | Li3 | 100.57(8) | Si7 | Li8 | K2 | 107.05(8) | |
C10 | Si2 | Li2 | 63.22(8) | Si7 | Li8 | Li6 | 117.31(9) | |
Li3 | Si2 | Li2 | 49.01(7) | O2 | Li8 | K2 | 86.43(9) | |
C5 | Si1 | C8 | 115.27(10) | O2 | Li8 | Si7 | 111.16(11) | |
C5 | Si1 | C6 | 110.73(8) | O2 | Li8 | C33 | 106.20(12) | |
C5 | Si1 | C7 | 112.00(9) | O2 | Li8 | C37 | 108.52(13) | |
C8 | Si1 | C6 | 105.18(11) | O2 | Li8 | Li5 | 51.66(9) | |
C7 | Si1 | C8 | 106.12(10) | O2 | Li8 | Li6 | 29.69(7) | |
C7 | Si1 | C6 | 106.98(10) | O2 | Li8 | Li7 | 50.34(9) | |
C21 | O2 | Li5 | 107.09(11) | C33 | Li8 | K2 | 69.55(8) | |
C21 | O2 | Li6 | 119.11(12) | C33 | Li8 | Si7 | 37.56(6) | |
C21 | O2 | Li8 | 119.66(12) | C33 | Li8 | Li5 | 137.08(13) | |
C21 | O2 | Li7 | 121.82(12) | C33 | Li8 | Li6 | 94.08(10) | |
Li6 | O2 | Li5 | 79.01(11) | C33 | Li8 | Li7 | 55.85(10) | |
Li8 | O2 | Li5 | 77.58(11) | C37 | Li8 | K2 | 72.76(9) | |
Li8 | O2 | Li6 | 120.74(12) | C37 | Li8 | Si7 | 140.23(12) | |
Li7 | O2 | Li5 | 131.07(12) | C37 | Li8 | C33 | 126.01(14) | |
Li7 | O2 | Li6 | 78.78(11) | C37 | Li8 | Li5 | 56.86(10) | |
Li7 | O2 | Li8 | 77.39(11) | C37 | Li8 | Li6 | 96.21(11) | |
C1 | O1 | Li3 | 125.22(13) | C37 | Li8 | Li7 | 137.92(14) | |
C1 | O1 | Li1 | 106.75(12) | Li5 | Li8 | K2 | 72.50(9) | |
C1 | O1 | Li2 | 119.84(12) | Li5 | Li8 | Si7 | 162.67(13) | |
C1 | O1 | Li4 | 117.82(12) | Li5 | Li8 | Li6 | 47.32(8) | |
Li3 | O1 | Li1 | 128.02(11) | Li7 | Li8 | K2 | 70.25(9) | |
Li3 | O1 | Li4 | 77.25(11) | Li7 | Li8 | Si7 | 71.23(9) | |
Li2 | O1 | Li3 | 77.99(11) | Li7 | Li8 | Li5 | 92.88(12) | |
Li2 | O1 | Li1 | 76.68(12) | Li7 | Li8 | Li6 | 46.08(9) | |
Li2 | O1 | Li4 | 121.51(12) | Si6 | Li7 | K2 | 106.65(7) | |
Li4 | O1 | Li1 | 78.64(11) | O2 | Li7 | K2 | 84.58(9) | |
C2 | N1 | C3 | 109.19(14) | O2 | Li7 | Si6 | 102.71(11) | |
C2 | N1 | C4 | 111.21(16) | O2 | Li7 | C29 | 107.47(13) | |
C2 | N1 | Li1 | 99.97(11) | O2 | Li7 | C33 | 107.64(12) | |
C3 | N1 | Li1 | 118.33(14) | O2 | Li7 | Li6 | 51.68(9) | |
C4 | N1 | C3 | 108.90(14) | O2 | Li7 | Li8 | 52.26(9) | |
C4 | N1 | Li1 | 108.94(13) | C29 | Li7 | K2 | 71.65(8) | |
C22 | N2 | C23 | 110.82(15) | C29 | Li7 | Si6 | 36.04(5) | |
C22 | N2 | C24 | 111.82(15) | C29 | Li7 | Li6 | 56.22(9) | |
C22 | N2 | Li5 | 99.12(11) | C29 | Li7 | Li8 | 134.05(14) | |
C23 | N2 | C24 | 108.56(15) | C33 | Li7 | K2 | 67.42(8) | |
C23 | N2 | Li5 | 117.28(15) | C33 | Li7 | Si6 | 148.11(12) | |
C24 | N2 | Li5 | 109.03(13) | C33 | Li7 | C29 | 121.97(13) | |
K1 | C29 | K2 | 105.49(4) | C33 | Li7 | Li6 | 128.59(13) | |
Si6 | C29 | K1 | 92.02(5) | C33 | Li7 | Li8 | 55.38(9) | |
Si6 | C29 | K2 | 162.49(6) | Li6 | Li7 | K2 | 64.41(8) | |
Si6 | C29 | Li6 | 97.62(9) | Li6 | Li7 | Si6 | 65.80(8) | |
Si6 | C29 | Li7 | 99.16(9) | Li8 | Li7 | K2 | 66.16(9) | |
Li6 | C29 | K1 | 158.06(9) | Li8 | Li7 | Si6 | 153.36(12) | |
Li6 | C29 | K2 | 65.84(7) | Li8 | Li7 | Li6 | 88.81(12) | |
Li7 | C29 | K1 | 129.31(9) |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
H14A | 5144.08 | 4336.39 | 1409.52 | 42 |
H14B | 4943.87 | 4428.14 | 562.2 | 42 |
H14C | 5342.15 | 5117.55 | 1113.44 | 42 |
H34A | 9829.14 | 6934.83 | 3272.39 | 51 |
H34B | 9443.94 | 6153.34 | 3322.83 | 51 |
H34C | 9420.36 | 6912.68 | 3767.54 | 51 |
H36A | 8512.02 | 8200.38 | 3152.84 | 46 |
H36B | 8059.67 | 8316.02 | 2298.36 | 46 |
H36C | 8880.48 | 8430.46 | 2645.89 | 46 |
H26A | 5848.69 | 4702.96 | 4689.49 | 44 |
H26B | 6186.6 | 5504.65 | 5086.03 | 44 |
H26C | 6568.98 | 4989.86 | 4715.59 | 44 |
H35A | 9149 | 7319.29 | 1726.73 | 52 |
H35B | 8335.6 | 7198.3 | 1254.8 | 52 |
H35C | 8829.38 | 6458.01 | 1576.48 | 52 |
H21A | 8496.46 | 7851.49 | 4422.19 | 38 |
H21B | 8071.78 | 7646.06 | 4879.49 | 38 |
H32A | 7763.31 | 5569.04 | 5578.71 | 48 |
H32B | 8037.87 | 6382.32 | 5419.6 | 48 |
H32C | 8535.97 | 5848.97 | 6083.25 | 48 |
H30A | 8466.48 | 4021.82 | 5378.11 | 56 |
H30B | 9167.51 | 4443.51 | 5916.13 | 56 |
H30C | 9088.75 | 4115.54 | 5150.54 | 56 |
H19A | 5249.7 | 3008.45 | 2830.19 | 49 |
H19B | 5365.75 | 2495.51 | 2237.54 | 49 |
H19C | 5713.36 | 3339.96 | 2454.65 | 49 |
H1A | 8191.57 | 2143.5 | 1415.79 | 41 |
H1B | 7444.61 | 2527.25 | 973.05 | 41 |
H27A | 5257.46 | 5243.11 | 2574.72 | 47 |
H27B | 5203.57 | 4550.37 | 3073.1 | 47 |
H27C | 5937.29 | 4775.71 | 3097.61 | 47 |
H16A | 6341.14 | 2789.8 | 926.35 | 51 |
H16B | 5541.07 | 3004.42 | 475.51 | 51 |
H16C | 5836.15 | 2781.96 | 1317.43 | 51 |
H18A | 7169.59 | 2956.56 | 4518.49 | 51 |
H18B | 6402.83 | 3239.55 | 4344.38 | 51 |
H18C | 6820.2 | 3649.18 | 3951.39 | 51 |
H40A | 6224.53 | 6426.55 | 1111.9 | 52 |
H40B | 5621.19 | 6774.19 | 387.69 | 52 |
H40C | 5463.79 | 6539.05 | 1059.6 | 52 |
H38A | 5125.61 | 8347.16 | 259.71 | 54 |
H38B | 5362.63 | 8939.16 | 930.28 | 54 |
H38C | 4877.37 | 8212.47 | 885.69 | 54 |
H39A | 7128.33 | 7749.89 | 1221.09 | 46 |
H39B | 6884.86 | 8635.24 | 1204.59 | 46 |
H39C | 6545.18 | 8108.7 | 488.71 | 46 |
H28A | 4450.63 | 6097.97 | 3218.81 | 50 |
H28B | 4764.97 | 6297.58 | 4066.85 | 50 |
H28C | 4541.96 | 5421.94 | 3793.83 | 50 |
H2A | 6912.92 | 1530.45 | 1322.59 | 46 |
H2B | 7386.07 | 1132.77 | 988.48 | 46 |
H15A | 6521.6 | 5093.48 | 627.64 | 53 |
H15B | 6026.96 | 4491.73 | 29.16 | 53 |
H15C | 6815.05 | 4264.44 | 531.29 | 53 |
H11A | 9757.27 | 5513.07 | 2425.8 | 66 |
H11B | 10041.59 | 4960.2 | 1983.91 | 66 |
H11C | 10315.4 | 4851.46 | 2842.09 | 66 |
H31A | 9624.1 | 5867.46 | 5479.79 | 65 |
H31B | 9108.5 | 6446.7 | 4872.15 | 65 |
H31C | 9387.42 | 5679.95 | 4638.1 | 65 |
H12A | 8145.3 | 4093.4 | 1146.05 | 60 |
H12B | 8643.69 | 4674.64 | 981.02 | 60 |
H12C | 8208.78 | 4986.17 | 1396.49 | 60 |
H10A | 9885.42 | 3109.64 | 2593.55 | 65 |
H10B | 9779.19 | 3357.15 | 1796.51 | 65 |
H10C | 9170.53 | 2923.41 | 1906.23 | 65 |
H22A | 7954.96 | 8977.65 | 4631.69 | 44 |
H22B | 7711.83 | 8823.51 | 3783.74 | 44 |
H3A | 6886.83 | 519.22 | 2048.07 | 71 |
H3B | 7569.61 | 32.13 | 2528.43 | 71 |
H3C | 7245.75 | -7.89 | 1660.99 | 71 |
H8A | 10241.24 | 1008.04 | 4881.74 | 88 |
H8B | 9989.45 | 926.21 | 5510.47 | 88 |
H8C | 10254.56 | 1750.82 | 5362.43 | 88 |
H6A | 8943.3 | 2549.96 | 5184.24 | 66 |
H6B | 8765.37 | 1728.32 | 5435.29 | 66 |
H6C | 8215.02 | 2139.51 | 4712.57 | 66 |
H4A | 8350.11 | 368.51 | 1722.74 | 75 |
H4B | 8657.08 | 411.19 | 2588.99 | 75 |
H4C | 8718.8 | 1149.37 | 2140.79 | 75 |
H7A | 8134.1 | 672.2 | 3857.72 | 70 |
H7B | 8669.92 | 272.85 | 4595.46 | 70 |
H7C | 8823.04 | 272.82 | 3895.1 | 70 |
H20A | 6433.95 | 1338.42 | 4143.07 | 80 |
H20B | 5815.88 | 1200.71 | 3354.12 | 80 |
H20C | 5713 | 1781.78 | 3912.88 | 80 |
H23A | 6874.13 | 9775.45 | 4123.48 | 76 |
H23B | 6154.45 | 9322.3 | 3725.74 | 76 |
H23C | 6648.06 | 9424.01 | 3327.1 | 76 |
H24A | 7124.79 | 7965.47 | 5003.02 | 71 |
H24B | 6435.61 | 8481.95 | 4706.16 | 71 |
H24C | 7173 | 8885.89 | 5148.8 | 71 |
H13A | 6734(10) | 4137(11) | 2499(11) | 33(5) |
H25A | 6116(12) | 6944(14) | 4118(13) | 50(6) |
H37A | 5953(11) | 7641(12) | 2287(11) | 34(5) |
H33A | 7515(11) | 6576(12) | 2077(12) | 39(5) |
H17A | 7366(12) | 1866(13) | 3454(13) | 47(6) |
H13 | 7117(11) | 4645(13) | 2163(11) | 41(6) |
H5A | 9319(12) | 2596(14) | 3919(12) | 47(6) |
H17B | 6795(12) | 1755(14) | 2693(13) | 52(6) |
H25 | 5796(13) | 6767(14) | 3280(13) | 53(7) |
H37B | 6461(13) | 8402(16) | 2414(14) | 64(7) |
H5B | 9293(13) | 1857(15) | 3487(13) | 56(7) |
H9A | 9235(12) | 4041(13) | 3400(13) | 49(6) |
H29A | 7398(11) | 5051(12) | 4013(11) | 38(5) |
H29B | 7908(11) | 5150(13) | 3701(12) | 44(6) |
H9B | 8621(11) | 4654(13) | 2931(12) | 43(6) |
H33B | 7988(11) | 5944(13) | 2520(12) | 43(6) |
Experimental
Single crystals of C40H108K2Li8N2O2Si8 [B0988] were []. A suitable crystal was selected and [] on a Bruker APEX-II CCD diffractometer. The crystal was kept at 100.0 K during data collection. Using Olex2 [1], the structure was solved with the olex2.solve [2] structure solution program using Charge Flipping and refined with the XL [3] refinement package using Least Squares minimisation.
Crystal structure determination of [B0988]
Crystal Data for C40H108K2Li8N2O2Si8 (M =1007.72 g/mol): monoclinic, space group P21/c (no. 14), a = 21.4528(12) Å, b = 17.1385(8) Å, c = 20.4255(11) Å, β = 115.646(2)°, V = 6770.0(6) Å3, Z = 4, T = 100.0 K, μ(MoKα) = 0.309 mm-1, Dcalc = 0.989 g/cm3, 226422 reflections measured (4.496° ≤ 2Θ ≤ 62°), 21569 unique (Rint = 0.0402, Rsigma = 0.0201) which were used in all calculations. The final R1 was 0.0421 (I > 2σ(I)) and wR2 was 0.1162 (all data).
Refinement model description
Number of restraints - 0, 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.a Secondary CH2 refined with riding coordinates:
C21(H21A,H21B), C1(H1A,H1B), C2(H2A,H2B), C22(H22A,H22B)
2.b Idealised Me refined as rotating group:
C14(H14A,H14B,H14C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C26(H26A,H26B,
H26C), C35(H35A,H35B,H35C), C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C19(H19A,
H19B,H19C), C27(H27A,H27B,H27C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C),
C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C28(H28A,H28B,
H28C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C12(H12A,
H12B,H12C), C10(H10A,H10B,H10C), C3(H3A,H3B,H3C), C8(H8A,H8B,H8C), C6(H6A,H6B,
H6C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C20(H20A,H20B,H20C), C23(H23A,H23B,
H23C), C24(H24A,H24B,H24C)
This report has been created with Olex2, compiled on 2018.05.29 svn.r3508 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.