Identification code | cu_B0133_0m |
Empirical formula | C40H104Li16N8O11 |
Formula weight | 984.35 |
Temperature/K | 99.99 |
Crystal system | monoclinic |
Space group | P21/n |
a/Å | 12.1310(3) |
b/Å | 15.2270(4) |
c/Å | 16.3851(4) |
α/° | 90 |
β/° | 92.206(2) |
γ/° | 90 |
Volume/Å3 | 3024.39(13) |
Z | 2 |
ρcalcg/cm3 | 1.081 |
μ/mm‑1 | 0.561 |
F(000) | 1072.0 |
Crystal size/mm3 | 0.312 × 0.159 × 0.134 |
Radiation | CuKα (λ = 1.54178) |
2Θ range for data collection/° | 7.928 to 139.972 |
Index ranges | -14 ≤ h ≤ 12, -18 ≤ k ≤ 18, -19 ≤ l ≤ 19 |
Reflections collected | 17423 |
Independent reflections | 5646 [Rint = 0.0334, Rsigma = 0.0374] |
Data/restraints/parameters | 5646/73/494 |
Goodness-of-fit on F2 | 1.319 |
Final R indexes [I>=2σ (I)] | R1 = 0.0962, wR2 = 0.2786 |
Final R indexes [all data] | R1 = 0.1148, wR2 = 0.3136 |
Largest diff. peak/hole / e Å-3 | 0.97/-0.84 |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
O5 | 5000 | 5000 | 5000 | 25.1(5) |
O2 | 7200.2(13) | 3769.6(11) | 5138.8(10) | 34.9(5) |
O3 | 4333.0(13) | 3703.4(11) | 6484.9(10) | 35.4(5) |
O4 | 5038.6(13) | 2869.9(10) | 4972.1(10) | 34.9(5) |
O1 | 6499.3(14) | 4602.6(11) | 6656(1) | 36.9(5) |
N4 | 6501(2) | 1491.1(14) | 4639.4(15) | 50.3(6) |
N3 | 3666(2) | 1908.8(16) | 6700.4(16) | 52.8(7) |
C18 | 7547(2) | 6138.8(18) | 5287(2) | 46.0(7) |
N1 | 6123(2) | 4038.2(19) | 8275.6(14) | 57.6(7) |
C13 | 4701(2) | 2248.2(18) | 4376.2(18) | 46.4(7) |
C19 | 4080(3) | 5978.0(19) | 6806.9(17) | 46.1(7) |
N2 | 9108(2) | 3559.9(19) | 6211(2) | 64.9(8) |
C1 | 6888(3) | 5144(2) | 7310.1(17) | 52.7(8) |
C5 | 8235(2) | 3818(2) | 4789(2) | 51.8(8) |
C9 | 3348(2) | 3536(2) | 6879.7(19) | 50.6(7) |
C12 | 2700(4) | 1720(4) | 6155(3) | 57.1(12) |
C11 | 3958(4) | 1098(2) | 7154(3) | 52.9(11) |
C10 | 3378(3) | 2608(2) | 7273(2) | 50.2(11) |
Li2 | 6620(3) | 4949(3) | 5501(3) | 36.9(9) |
C2 | 6223(4) | 4998(3) | 8073(3) | 53.8(13) |
C15 | 6053(6) | 758(3) | 5123(4) | 65.0(16) |
Li7 | 6535(4) | 2659(3) | 5313(3) | 41.2(10) |
Li5 | 4118(3) | 3880(3) | 5263(3) | 35.7(9) |
Li8 | 4862(4) | 2606(3) | 6100(3) | 40.6(9) |
Li1 | 4931(3) | 4890(3) | 6260(2) | 35.2(9) |
C14 | 5709(4) | 1793(3) | 4021(3) | 52.2(13) |
Li6 | 5782(3) | 3941(3) | 4511(2) | 35.4(9) |
Li3 | 7409(3) | 3666(3) | 6293(3) | 41(1) |
C3 | 7209(5) | 3721(4) | 8559(4) | 67.0(17) |
C16 | 7540(5) | 1201(4) | 4300(4) | 62.9(16) |
Li4 | 5712(4) | 3629(3) | 7087(3) | 42.8(10) |
C4 | 5346(6) | 3926(6) | 8933(3) | 83(2) |
C8 | 9708(5) | 2864(5) | 6720(5) | 60(2) |
C7 | 9654(6) | 4392(6) | 6347(6) | 62(2) |
C6 | 9110(5) | 3305(5) | 5355(4) | 57(2) |
C8A | 9488(6) | 2667(6) | 5991(5) | 80(2) |
C7A | 9846(7) | 3966(10) | 6781(7) | 110(4) |
C6A | 9120(5) | 4091(5) | 5390(4) | 61.7(19) |
C15A | 6970(12) | 695(6) | 4942(7) | 76(4) |
C16A | 6920(9) | 1662(7) | 3796(6) | 68(3) |
C14A | 5263(8) | 1390(5) | 4535(6) | 56(2) |
C4A | 5303(11) | 4563(10) | 8591(7) | 80(4) |
C3A | 6432(14) | 3287(11) | 8876(7) | 102(5) |
C2A | 7131(9) | 4476(9) | 8064(6) | 72(3) |
C10A | 2819(19) | 2771(15) | 6691(15) | 85(6) |
C11A | 4110(20) | 1882(17) | 7625(14) | 99(8) |
C12A | 3080(30) | 1280(20) | 6380(20) | 124(13) |
O6B | 6445(2) | 2636(2) | 6541.5(18) | 77.4(8) |
C17B | 6891(9) | 1943(6) | 6982(7) | 120(3) |
CNT1 | 6130 | 3140 | 6198 | 50 |
C17A | 6634(17) | 2168(10) | 6688(13) | 324(10) |
Atom | U11 | U22 | U33 | U23 | U13 | U12 |
---|---|---|---|---|---|---|
O5 | 19.4(10) | 28.3(11) | 27.4(10) | 1.0(8) | -0.1(8) | 1.4(7) |
O2 | 23.6(9) | 41.0(9) | 40.5(9) | 4.7(7) | 5.5(6) | 6.9(6) |
O3 | 29.0(9) | 40.2(9) | 37.4(9) | 3.9(7) | 6.1(7) | 2.0(6) |
O4 | 32.7(9) | 32.0(9) | 40.0(9) | -3.3(6) | -0.3(7) | -0.3(6) |
O1 | 34.2(9) | 41.4(10) | 34.5(8) | -0.8(7) | -5.8(7) | -1.1(7) |
N4 | 63.2(16) | 36.2(12) | 52.1(13) | 0.4(10) | 11.1(11) | 12.7(10) |
N3 | 52.8(15) | 47.8(13) | 58.1(14) | 12.6(11) | 6.9(11) | -8.7(11) |
C18 | 32.1(14) | 44.4(15) | 61.0(17) | 8.0(12) | -6.5(12) | -5.8(10) |
N1 | 62.9(17) | 74.9(18) | 34.4(12) | 9.9(11) | -5.7(11) | 3.2(13) |
C13 | 48.9(15) | 40.5(13) | 49.6(14) | -9.8(12) | -1.1(12) | -2.2(11) |
C19 | 54.8(17) | 45.8(15) | 38.2(13) | -2.3(11) | 7.4(12) | 12.3(13) |
N2 | 30.0(13) | 68.4(17) | 95(2) | 12.9(15) | -12.2(13) | 9.8(11) |
C1 | 54.2(17) | 62.8(18) | 40.2(14) | -7.2(13) | -9.7(12) | -5.6(13) |
C5 | 29.9(14) | 56.7(16) | 70.1(19) | 10.2(14) | 19.5(13) | 8.7(11) |
C9 | 37.4(15) | 63.0(18) | 52.3(15) | 10.3(13) | 15.1(12) | 0.5(12) |
C12 | 49(2) | 51(3) | 72(3) | 7(2) | 5.2(19) | -8.3(19) |
C11 | 62(2) | 35.1(18) | 62(2) | 15.0(16) | 12.9(18) | -1.2(15) |
C10 | 51(2) | 50(2) | 50(2) | 5.7(16) | 16.0(17) | -3.7(16) |
Li2 | 30(2) | 38(2) | 43(2) | 4.5(16) | -1.7(16) | 1.0(15) |
C2 | 61(3) | 61(3) | 39(2) | -5.2(18) | -9.2(19) | 5(2) |
C15 | 87(4) | 41(2) | 69(3) | 7(2) | 24(3) | 5(3) |
Li7 | 38(2) | 36(2) | 50(2) | 4.8(18) | 5.6(18) | 6.2(17) |
Li5 | 28(2) | 35(2) | 43(2) | 2.4(16) | 0.6(16) | 3.0(15) |
Li8 | 39(2) | 42(2) | 41(2) | 6.3(18) | 6.6(17) | 0.3(17) |
Li1 | 33(2) | 38(2) | 33.7(19) | 1.6(16) | 0.5(15) | 3.7(16) |
C14 | 64(3) | 45(2) | 47(2) | -7(2) | 2(2) | 5(2) |
Li6 | 32(2) | 38(2) | 37(2) | 1.1(16) | 3.5(16) | 6.3(15) |
Li3 | 28(2) | 43(2) | 51(2) | 9.2(19) | -5.4(17) | 3.1(16) |
C3 | 77(4) | 60(3) | 62(3) | 12(2) | -28(3) | -1(3) |
C16 | 68(4) | 56(3) | 66(3) | -2(2) | 21(3) | 23(2) |
Li4 | 38(2) | 54(3) | 37(2) | 7.1(19) | -0.1(17) | 5.3(19) |
C4 | 102(5) | 107(5) | 41(3) | 0(3) | 13(3) | -18(4) |
C8 | 34(3) | 76(5) | 70(5) | 21(4) | -3(3) | 22(3) |
C7 | 37(4) | 78(5) | 71(5) | 16(4) | -6(3) | -13(3) |
C6 | 44(4) | 63(5) | 64(4) | 3(3) | 4(3) | 6(3) |
C8A | 50(4) | 102(6) | 88(5) | 35(4) | 5(3) | 23(4) |
C7A | 38(4) | 185(12) | 105(7) | -31(8) | -30(5) | 5(5) |
C6A | 30(3) | 70(4) | 86(4) | 13(3) | 6(3) | 2(2) |
C15A | 119(10) | 41(4) | 70(6) | -7(4) | 1(6) | 31(5) |
C16A | 88(7) | 59(5) | 58(5) | -5(4) | 18(5) | 23(5) |
C14A | 78(6) | 31(4) | 59(5) | -8(3) | 0(4) | -2(3) |
C4A | 79(8) | 106(10) | 56(6) | -19(7) | 13(5) | -11(7) |
C3A | 119(11) | 147(12) | 40(5) | 44(7) | -11(6) | 9(9) |
C2A | 62(6) | 103(9) | 48(5) | 2(5) | -16(4) | -2(6) |
C10A | 84(13) | 88(13) | 84(13) | -11(10) | 10(10) | -13(10) |
C11A | 111(17) | 102(16) | 89(14) | -5(12) | 60(13) | 19(13) |
C12A | 150(30) | 100(20) | 130(30) | -37(19) | 50(20) | -50(20) |
O6B | 60.8(16) | 102(2) | 70.4(16) | -16.6(15) | 10.3(13) | -7.5(15) |
C17B | 120(6) | 115(8) | 126(6) | 30(5) | 9(5) | 12(5) |
C17A | 440(20) | 112(8) | 430(30) | 63(12) | 98(19) | 102(9) |
Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
---|---|---|---|---|---|---|
O5 | Li2 | 2.101(4) | C19 | Li61 | 2.176(5) | |
O5 | Li21 | 2.101(4) | N2 | Li3 | 2.076(5) | |
O5 | Li51 | 2.068(4) | N2 | C8 | 1.517(6) | |
O5 | Li5 | 2.068(4) | N2 | C7 | 1.443(8) | |
O5 | Li11 | 2.077(4) | N2 | C6 | 1.454(8) | |
O5 | Li1 | 2.077(4) | N2 | C8A | 1.484(9) | |
O5 | Li6 | 2.049(4) | N2 | C7A | 1.412(9) | |
O5 | Li61 | 2.049(4) | N2 | C6A | 1.570(8) | |
O2 | C5 | 1.402(3) | C1 | C2 | 1.530(6) | |
O2 | Li2 | 2.026(4) | C1 | C2A | 1.618(11) | |
O2 | Li7 | 1.900(5) | C5 | C6 | 1.588(7) | |
O2 | Li6 | 1.987(4) | C5 | C6A | 1.487(7) | |
O2 | Li3 | 1.904(5) | C9 | C10 | 1.553(5) | |
O3 | C9 | 1.404(3) | C9 | C10A | 1.36(2) | |
O3 | Li5 | 2.027(4) | Li2 | Li5 | 3.453(5) | |
O3 | Li8 | 1.907(5) | Li2 | Li51 | 2.337(6) | |
O3 | Li1 | 1.986(4) | Li2 | Li1 | 2.439(6) | |
O3 | Li4 | 1.912(5) | Li2 | Li11 | 3.392(5) | |
O4 | C13 | 1.410(3) | Li2 | Li6 | 2.427(6) | |
O4 | Li7 | 1.906(5) | Li2 | Li61 | 3.368(5) | |
O4 | Li5 | 1.969(4) | Li2 | Li3 | 2.514(6) | |
O4 | Li8 | 1.912(5) | Li2 | Li4 | 3.497(6) | |
O4 | Li6 | 2.024(4) | Li7 | Li5 | 3.470(6) | |
O1 | C1 | 1.418(3) | Li7 | Li8 | 2.447(6) | |
O1 | Li2 | 1.976(5) | Li7 | Li6 | 2.506(5) | |
O1 | Li1 | 2.034(4) | Li7 | Li3 | 2.434(6) | |
O1 | Li3 | 1.912(5) | Li7 | Li4 | 3.442(6) | |
O1 | Li4 | 1.914(5) | Li7 | O6B | 2.020(5) | |
N4 | C15 | 1.484(6) | Li5 | C181 | 2.180(5) | |
N4 | Li7 | 2.093(5) | Li5 | Li21 | 2.337(6) | |
N4 | C14 | 1.443(5) | Li5 | Li8 | 2.523(6) | |
N4 | C16 | 1.465(6) | Li5 | Li11 | 3.361(6) | |
N4 | C15A | 1.420(9) | Li5 | Li1 | 2.426(6) | |
N4 | C16A | 1.514(10) | Li5 | Li6 | 2.406(6) | |
N4 | C14A | 1.512(10) | Li5 | Li61 | 3.341(6) | |
N3 | C12 | 1.475(5) | Li8 | Li1 | 3.489(6) | |
N3 | C11 | 1.477(4) | Li8 | Li6 | 3.519(6) | |
N3 | C10 | 1.470(5) | Li8 | Li3 | 3.490(6) | |
N3 | Li8 | 2.076(5) | Li8 | Li4 | 2.444(6) | |
N3 | C10A | 1.67(2) | Li8 | O6B | 2.026(5) | |
N3 | C11A | 1.59(3) | Li1 | Li21 | 3.392(5) | |
N3 | C12A | 1.29(3) | Li1 | Li51 | 3.361(6) | |
C18 | Li2 | 2.168(5) | Li1 | Li6 | 3.405(6) | |
C18 | Li51 | 2.180(5) | Li1 | Li61 | 2.331(6) | |
N1 | C2 | 1.505(6) | Li1 | Li4 | 2.514(6) | |
N1 | C3 | 1.462(6) | Li6 | C191 | 2.176(5) | |
N1 | Li4 | 2.087(5) | Li6 | Li21 | 3.368(5) | |
N1 | C4 | 1.468(7) | Li6 | Li51 | 3.341(6) | |
N1 | C4A | 1.391(13) | Li6 | Li11 | 2.331(6) | |
N1 | C3A | 1.546(12) | Li6 | Li3 | 3.485(6) | |
N1 | C2A | 1.447(12) | Li3 | Li4 | 2.479(6) | |
C13 | C14 | 1.540(6) | Li3 | O6B | 2.008(5) | |
C13 | C14A | 1.493(8) | Li4 | O6B | 1.984(6) | |
C19 | Li1 | 2.165(5) | O6B | C17B | 1.377(5) |
Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
---|---|---|---|---|---|---|---|---|
Li21 | O5 | Li2 | 180.0 | Li1 | Li5 | Li11 | 90.26(16) | |
Li5 | O5 | Li21 | 68.18(15) | Li1 | Li5 | Li61 | 44.24(13) | |
Li5 | O5 | Li2 | 111.82(15) | Li61 | Li5 | Li2 | 59.41(11) | |
Li51 | O5 | Li2 | 68.18(15) | Li6 | Li5 | Li2 | 44.64(14) | |
Li51 | O5 | Li21 | 111.82(15) | Li61 | Li5 | Li7 | 120.16(15) | |
Li5 | O5 | Li51 | 180.0 | Li6 | Li5 | Li7 | 46.24(13) | |
Li5 | O5 | Li11 | 108.35(16) | Li6 | Li5 | Li8 | 91.06(19) | |
Li51 | O5 | Li1 | 108.35(16) | Li61 | Li5 | Li11 | 61.07(12) | |
Li5 | O5 | Li1 | 71.65(16) | Li6 | Li5 | Li11 | 43.91(13) | |
Li51 | O5 | Li11 | 71.65(16) | Li6 | Li5 | Li1 | 89.59(19) | |
Li1 | O5 | Li2 | 71.43(16) | Li6 | Li5 | Li61 | 89.45(16) | |
Li11 | O5 | Li2 | 108.57(16) | O3 | Li8 | O4 | 100.8(2) | |
Li11 | O5 | Li21 | 71.43(16) | O3 | Li8 | N3 | 92.3(2) | |
Li1 | O5 | Li21 | 108.57(16) | O3 | Li8 | Li7 | 116.2(2) | |
Li11 | O5 | Li1 | 180.0 | O3 | Li8 | Li5 | 52.24(15) | |
Li6 | O5 | Li2 | 71.55(16) | O3 | Li8 | Li1 | 26.93(11) | |
Li61 | O5 | Li2 | 108.45(16) | O3 | Li8 | Li6 | 81.86(15) | |
Li6 | O5 | Li21 | 108.45(16) | O3 | Li8 | Li3 | 82.68(17) | |
Li61 | O5 | Li21 | 71.55(16) | O3 | Li8 | Li4 | 50.31(15) | |
Li61 | O5 | Li51 | 71.53(16) | O3 | Li8 | O6B | 100.9(2) | |
Li6 | O5 | Li5 | 71.53(16) | O4 | Li8 | N3 | 132.2(2) | |
Li61 | O5 | Li5 | 108.47(16) | O4 | Li8 | Li7 | 50.04(15) | |
Li6 | O5 | Li51 | 108.47(16) | O4 | Li8 | Li5 | 50.46(14) | |
Li6 | O5 | Li11 | 68.79(16) | O4 | Li8 | Li1 | 81.93(15) | |
Li6 | O5 | Li1 | 111.21(16) | O4 | Li8 | Li6 | 27.45(11) | |
Li61 | O5 | Li11 | 111.21(16) | O4 | Li8 | Li3 | 81.87(16) | |
Li61 | O5 | Li1 | 68.79(16) | O4 | Li8 | Li4 | 116.5(2) | |
Li61 | O5 | Li6 | 180.0(2) | O4 | Li8 | O6B | 101.6(2) | |
C5 | O2 | Li2 | 113.6(2) | N3 | Li8 | Li7 | 151.1(2) | |
C5 | O2 | Li7 | 120.0(2) | N3 | Li8 | Li5 | 114.1(2) | |
C5 | O2 | Li6 | 123.5(2) | N3 | Li8 | Li1 | 119.3(2) | |
C5 | O2 | Li3 | 108.9(2) | N3 | Li8 | Li6 | 153.3(2) | |
Li7 | O2 | Li2 | 126.19(19) | N3 | Li8 | Li3 | 145.7(2) | |
Li7 | O2 | Li6 | 80.24(18) | N3 | Li8 | Li4 | 107.3(2) | |
Li7 | O2 | Li3 | 79.5(2) | Li7 | Li8 | Li5 | 88.55(19) | |
Li6 | O2 | Li2 | 74.41(17) | Li7 | Li8 | Li1 | 89.35(17) | |
Li3 | O2 | Li2 | 79.46(18) | Li7 | Li8 | Li6 | 45.41(13) | |
Li3 | O2 | Li6 | 127.16(19) | Li7 | Li8 | Li3 | 44.20(15) | |
C9 | O3 | Li5 | 113.6(2) | Li5 | Li8 | Li1 | 44.06(13) | |
C9 | O3 | Li8 | 107.3(2) | Li5 | Li8 | Li6 | 43.14(13) | |
C9 | O3 | Li1 | 125.0(2) | Li5 | Li8 | Li3 | 89.45(16) | |
C9 | O3 | Li4 | 119.6(2) | Li1 | Li8 | Li6 | 58.14(11) | |
Li8 | O3 | Li5 | 79.73(18) | Li1 | Li8 | Li3 | 60.88(12) | |
Li8 | O3 | Li1 | 127.30(19) | Li3 | Li8 | Li6 | 59.64(12) | |
Li8 | O3 | Li4 | 79.6(2) | Li4 | Li8 | Li7 | 89.5(2) | |
Li1 | O3 | Li5 | 74.38(16) | Li4 | Li8 | Li5 | 90.16(19) | |
Li4 | O3 | Li5 | 126.46(19) | Li4 | Li8 | Li1 | 46.11(14) | |
Li4 | O3 | Li1 | 80.29(18) | Li4 | Li8 | Li6 | 89.06(17) | |
C13 | O4 | Li7 | 109.8(2) | Li4 | Li8 | Li3 | 45.26(15) | |
C13 | O4 | Li5 | 122.63(19) | O6B | Li8 | N3 | 120.8(2) | |
C13 | O4 | Li8 | 119.2(2) | O6B | Li8 | Li7 | 52.68(16) | |
C13 | O4 | Li6 | 113.88(19) | O6B | Li8 | Li5 | 119.4(2) | |
Li7 | O4 | Li5 | 127.09(19) | O6B | Li8 | Li1 | 86.03(18) | |
Li7 | O4 | Li8 | 79.7(2) | O6B | Li8 | Li6 | 85.86(17) | |
Li7 | O4 | Li6 | 79.17(18) | O6B | Li8 | Li3 | 29.95(14) | |
Li5 | O4 | Li6 | 74.10(17) | O6B | Li8 | Li4 | 51.66(17) | |
Li8 | O4 | Li5 | 81.08(19) | O5 | Li1 | C19 | 112.80(19) | |
Li8 | O4 | Li6 | 126.75(19) | O5 | Li1 | Li2 | 54.75(13) | |
C1 | O1 | Li2 | 122.3(2) | O5 | Li1 | Li21 | 35.96(10) | |
C1 | O1 | Li1 | 113.3(2) | O5 | Li1 | Li5 | 54.00(14) | |
C1 | O1 | Li3 | 119.3(2) | O5 | Li1 | Li51 | 35.74(10) | |
C1 | O1 | Li4 | 109.1(2) | O5 | Li1 | Li8 | 90.43(14) | |
Li2 | O1 | Li1 | 74.93(17) | O5 | Li1 | Li61 | 55.04(14) | |
Li3 | O1 | Li2 | 80.56(19) | O5 | Li1 | Li6 | 34.13(9) | |
Li3 | O1 | Li1 | 127.24(19) | O5 | Li1 | Li4 | 124.7(2) | |
Li3 | O1 | Li4 | 80.8(2) | O3 | Li1 | O5 | 106.66(19) | |
Li4 | O1 | Li2 | 128.1(2) | O3 | Li1 | O1 | 95.13(17) | |
Li4 | O1 | Li1 | 79.05(18) | O3 | Li1 | C19 | 115.9(2) | |
C15 | N4 | Li7 | 111.0(3) | O3 | Li1 | Li2 | 116.6(2) | |
C14 | N4 | C15 | 111.5(4) | O3 | Li1 | Li21 | 91.65(16) | |
C14 | N4 | Li7 | 95.7(2) | O3 | Li1 | Li5 | 53.58(14) | |
C14 | N4 | C16 | 112.9(3) | O3 | Li1 | Li51 | 141.53(19) | |
C16 | N4 | C15 | 108.3(4) | O3 | Li1 | Li8 | 25.77(11) | |
C16 | N4 | Li7 | 117.2(3) | O3 | Li1 | Li61 | 131.7(2) | |
C15A | N4 | Li7 | 122.7(5) | O3 | Li1 | Li6 | 83.96(15) | |
C15A | N4 | C16A | 108.7(6) | O3 | Li1 | Li4 | 48.57(14) | |
C15A | N4 | C14A | 109.6(7) | O1 | Li1 | O5 | 105.15(18) | |
C16A | N4 | Li7 | 109.6(4) | O1 | Li1 | C19 | 119.2(2) | |
C16A | N4 | C14A | 106.3(6) | O1 | Li1 | Li21 | 140.18(18) | |
C14A | N4 | Li7 | 98.4(3) | O1 | Li1 | Li2 | 51.46(14) | |
C12 | N3 | Li8 | 111.5(3) | O1 | Li1 | Li51 | 90.74(16) | |
C11 | N3 | C12 | 108.2(3) | O1 | Li1 | Li5 | 115.4(2) | |
C11 | N3 | Li8 | 120.5(3) | O1 | Li1 | Li8 | 80.16(14) | |
C10 | N3 | C12 | 109.0(3) | O1 | Li1 | Li61 | 131.3(2) | |
C10 | N3 | C11 | 110.0(3) | O1 | Li1 | Li6 | 82.35(15) | |
C10 | N3 | Li8 | 96.9(2) | O1 | Li1 | Li4 | 48.37(14) | |
C10A | N3 | Li8 | 92.0(8) | C19 | Li1 | Li2 | 127.3(2) | |
C11A | N3 | Li8 | 104.2(9) | C19 | Li1 | Li21 | 92.21(16) | |
C11A | N3 | C10A | 102.5(12) | C19 | Li1 | Li51 | 93.63(16) | |
C12A | N3 | Li8 | 124.6(15) | C19 | Li1 | Li5 | 125.2(2) | |
C12A | N3 | C10A | 104(2) | C19 | Li1 | Li8 | 141.6(2) | |
C12A | N3 | C11A | 122(2) | C19 | Li1 | Li61 | 57.77(16) | |
Li2 | C18 | Li51 | 65.03(16) | C19 | Li1 | Li6 | 146.92(18) | |
C2 | N1 | Li4 | 95.9(2) | C19 | Li1 | Li4 | 122.5(2) | |
C3 | N1 | C2 | 108.2(3) | Li2 | Li1 | Li21 | 90.71(16) | |
C3 | N1 | Li4 | 112.2(3) | Li2 | Li1 | Li51 | 44.06(13) | |
C3 | N1 | C4 | 108.9(4) | Li21 | Li1 | Li8 | 89.85(13) | |
C4 | N1 | C2 | 109.6(4) | Li2 | Li1 | Li8 | 90.95(16) | |
C4 | N1 | Li4 | 120.9(3) | Li2 | Li1 | Li6 | 45.45(14) | |
C4A | N1 | Li4 | 111.7(5) | Li21 | Li1 | Li6 | 59.40(11) | |
C4A | N1 | C3A | 110.4(9) | Li2 | Li1 | Li4 | 89.82(19) | |
C4A | N1 | C2A | 116.6(8) | Li51 | Li1 | Li21 | 61.50(12) | |
C3A | N1 | Li4 | 114.6(6) | Li5 | Li1 | Li21 | 43.54(13) | |
C2A | N1 | Li4 | 95.0(4) | Li5 | Li1 | Li2 | 90.42(19) | |
C2A | N1 | C3A | 107.9(8) | Li5 | Li1 | Li51 | 89.74(16) | |
O4 | C13 | C14 | 110.5(3) | Li51 | Li1 | Li8 | 120.52(15) | |
O4 | C13 | C14A | 110.4(4) | Li5 | Li1 | Li8 | 46.32(13) | |
Li1 | C19 | Li61 | 64.94(16) | Li51 | Li1 | Li6 | 59.17(12) | |
C8 | N2 | Li3 | 118.4(3) | Li5 | Li1 | Li6 | 44.97(14) | |
C7 | N2 | Li3 | 111.8(4) | Li5 | Li1 | Li4 | 90.78(19) | |
C7 | N2 | C8 | 108.6(5) | Li61 | Li1 | Li21 | 45.66(14) | |
C7 | N2 | C6 | 111.5(5) | Li61 | Li1 | Li2 | 89.79(19) | |
C6 | N2 | Li3 | 97.0(3) | Li61 | Li1 | Li51 | 45.73(14) | |
C6 | N2 | C8 | 109.0(5) | Li61 | Li1 | Li5 | 89.20(19) | |
C8A | N2 | Li3 | 113.9(4) | Li6 | Li1 | Li8 | 61.37(12) | |
C8A | N2 | C6A | 104.5(5) | Li61 | Li1 | Li8 | 135.51(19) | |
C7A | N2 | Li3 | 121.9(5) | Li61 | Li1 | Li6 | 89.17(16) | |
C7A | N2 | C8A | 111.5(6) | Li61 | Li1 | Li4 | 179.6(3) | |
C7A | N2 | C6A | 108.4(7) | Li4 | Li1 | Li21 | 134.32(19) | |
C6A | N2 | Li3 | 93.3(3) | Li4 | Li1 | Li51 | 133.88(19) | |
O1 | C1 | C2 | 111.3(3) | Li4 | Li1 | Li8 | 44.48(14) | |
O1 | C1 | C2A | 104.9(5) | Li4 | Li1 | Li6 | 90.54(16) | |
O2 | C5 | C6 | 108.9(3) | N4 | C14 | C13 | 113.3(3) | |
O2 | C5 | C6A | 112.2(3) | O5 | Li6 | C191 | 113.44(19) | |
O3 | C9 | C10 | 110.5(2) | O5 | Li6 | Li2 | 55.23(13) | |
C10A | C9 | O3 | 117.0(10) | O5 | Li6 | Li21 | 36.29(10) | |
N3 | C10 | C9 | 113.3(3) | O5 | Li6 | Li7 | 125.0(2) | |
O5 | Li2 | C18 | 112.90(18) | O5 | Li6 | Li51 | 35.96(10) | |
O5 | Li2 | Li51 | 55.23(14) | O5 | Li6 | Li5 | 54.60(13) | |
O5 | Li2 | Li5 | 33.78(9) | O5 | Li6 | Li11 | 56.17(14) | |
O5 | Li2 | Li11 | 35.48(10) | O5 | Li6 | Li1 | 34.66(10) | |
O5 | Li2 | Li1 | 53.82(13) | O5 | Li6 | Li3 | 91.32(15) | |
O5 | Li2 | Li61 | 35.25(10) | O2 | Li6 | O5 | 107.81(19) | |
O5 | Li2 | Li6 | 53.23(13) | O2 | Li6 | O4 | 95.19(17) | |
O5 | Li2 | Li3 | 124.2(2) | O2 | Li6 | C191 | 115.0(2) | |
O5 | Li2 | Li4 | 89.71(15) | O2 | Li6 | Li2 | 53.53(14) | |
O2 | Li2 | O5 | 104.41(18) | O2 | Li6 | Li21 | 143.19(19) | |
O2 | Li2 | C18 | 120.3(2) | O2 | Li6 | Li7 | 48.35(14) | |
O2 | Li2 | Li5 | 82.12(14) | O2 | Li6 | Li5 | 117.2(2) | |
O2 | Li2 | Li51 | 130.5(2) | O2 | Li6 | Li51 | 92.65(16) | |
O2 | Li2 | Li1 | 115.1(2) | O2 | Li6 | Li11 | 132.6(2) | |
O2 | Li2 | Li11 | 90.16(16) | O2 | Li6 | Li1 | 84.54(15) | |
O2 | Li2 | Li6 | 52.07(14) | O2 | Li6 | Li3 | 25.82(11) | |
O2 | Li2 | Li61 | 138.90(18) | O4 | Li6 | O5 | 105.59(19) | |
O2 | Li2 | Li3 | 48.14(14) | O4 | Li6 | C191 | 117.9(2) | |
O2 | Li2 | Li4 | 80.27(15) | O4 | Li6 | Li21 | 90.51(16) | |
O1 | Li2 | O5 | 106.35(19) | O4 | Li6 | Li2 | 116.2(2) | |
O1 | Li2 | O2 | 94.78(18) | O4 | Li6 | Li7 | 48.34(14) | |
O1 | Li2 | C18 | 115.8(2) | O4 | Li6 | Li51 | 140.72(19) | |
O1 | Li2 | Li51 | 132.5(2) | O4 | Li6 | Li5 | 51.92(14) | |
O1 | Li2 | Li5 | 83.41(15) | O4 | Li6 | Li1 | 82.77(15) | |
O1 | Li2 | Li1 | 53.62(14) | O4 | Li6 | Li11 | 131.0(2) | |
O1 | Li2 | Li11 | 140.83(19) | O4 | Li6 | Li3 | 80.62(15) | |
O1 | Li2 | Li6 | 115.3(2) | C191 | Li6 | Li21 | 93.76(16) | |
O1 | Li2 | Li61 | 92.51(16) | C191 | Li6 | Li2 | 125.5(2) | |
O1 | Li2 | Li3 | 48.61(15) | C191 | Li6 | Li7 | 121.6(2) | |
O1 | Li2 | Li4 | 25.52(11) | C191 | Li6 | Li5 | 127.5(2) | |
C18 | Li2 | Li5 | 146.62(18) | C191 | Li6 | Li51 | 92.85(16) | |
C18 | Li2 | Li51 | 57.73(15) | C191 | Li6 | Li11 | 57.29(15) | |
C18 | Li2 | Li11 | 94.38(16) | C191 | Li6 | Li1 | 148.08(18) | |
C18 | Li2 | Li1 | 124.4(2) | C191 | Li6 | Li3 | 140.81(19) | |
C18 | Li2 | Li61 | 91.93(16) | Li2 | Li6 | Li21 | 91.52(16) | |
C18 | Li2 | Li6 | 128.8(2) | Li2 | Li6 | Li7 | 90.43(19) | |
C18 | Li2 | Li3 | 122.9(2) | Li2 | Li6 | Li51 | 44.39(13) | |
C18 | Li2 | Li4 | 141.3(2) | Li21 | Li6 | Li1 | 60.12(12) | |
Li51 | Li2 | Li5 | 89.01(17) | Li2 | Li6 | Li1 | 45.75(14) | |
Li51 | Li2 | Li11 | 45.65(14) | Li2 | Li6 | Li3 | 46.16(14) | |
Li51 | Li2 | Li1 | 89.41(19) | Li21 | Li6 | Li3 | 121.81(16) | |
Li51 | Li2 | Li6 | 89.0(2) | Li7 | Li6 | Li21 | 133.78(19) | |
Li51 | Li2 | Li61 | 45.61(14) | Li7 | Li6 | Li51 | 134.82(19) | |
Li51 | Li2 | Li3 | 178.7(3) | Li7 | Li6 | Li1 | 90.31(16) | |
Li51 | Li2 | Li4 | 135.4(2) | Li7 | Li6 | Li3 | 44.28(14) | |
Li5 | Li2 | Li4 | 60.81(12) | Li5 | Li6 | Li21 | 43.95(13) | |
Li1 | Li2 | Li5 | 44.64(13) | Li51 | Li6 | Li21 | 61.96(11) | |
Li11 | Li2 | Li5 | 58.80(11) | Li5 | Li6 | Li2 | 91.2(2) | |
Li1 | Li2 | Li11 | 89.29(16) | Li5 | Li6 | Li7 | 89.85(19) | |
Li1 | Li2 | Li61 | 43.80(13) | Li5 | Li6 | Li51 | 90.55(16) | |
Li1 | Li2 | Li3 | 91.07(19) | Li5 | Li6 | Li1 | 45.44(14) | |
Li1 | Li2 | Li4 | 45.96(13) | Li51 | Li6 | Li1 | 59.76(12) | |
Li11 | Li2 | Li4 | 119.58(15) | Li51 | Li6 | Li3 | 90.54(14) | |
Li6 | Li2 | Li5 | 44.17(14) | Li5 | Li6 | Li3 | 91.49(17) | |
Li61 | Li2 | Li5 | 58.64(11) | Li11 | Li6 | Li2 | 90.95(19) | |
Li6 | Li2 | Li1 | 88.81(19) | Li11 | Li6 | Li21 | 46.41(14) | |
Li6 | Li2 | Li11 | 43.39(13) | Li11 | Li6 | Li7 | 178.6(2) | |
Li61 | Li2 | Li11 | 60.48(11) | Li11 | Li6 | Li51 | 46.56(14) | |
Li6 | Li2 | Li61 | 88.48(16) | Li11 | Li6 | Li5 | 90.36(19) | |
Li6 | Li2 | Li3 | 89.71(19) | Li11 | Li6 | Li1 | 90.83(16) | |
Li6 | Li2 | Li4 | 89.84(17) | Li11 | Li6 | Li3 | 137.1(2) | |
Li61 | Li2 | Li4 | 89.76(14) | Li1 | Li6 | Li3 | 61.73(12) | |
Li3 | Li2 | Li5 | 90.44(16) | O2 | Li3 | O1 | 101.02(19) | |
Li3 | Li2 | Li11 | 133.09(19) | O2 | Li3 | N2 | 92.1(2) | |
Li3 | Li2 | Li61 | 134.9(2) | O2 | Li3 | Li2 | 52.40(14) | |
Li3 | Li2 | Li4 | 45.12(14) | O2 | Li3 | Li7 | 50.16(16) | |
N1 | C2 | C1 | 111.7(3) | O2 | Li3 | Li8 | 82.23(16) | |
O2 | Li7 | O4 | 102.2(2) | O2 | Li3 | Li1 | 82.01(14) | |
O2 | Li7 | N4 | 132.6(3) | O2 | Li3 | Li6 | 27.03(11) | |
O2 | Li7 | Li2 | 27.84(11) | O2 | Li3 | Li4 | 116.2(2) | |
O2 | Li7 | Li5 | 83.28(15) | O2 | Li3 | O6B | 102.1(2) | |
O2 | Li7 | Li8 | 118.3(2) | O1 | Li3 | N2 | 131.7(3) | |
O2 | Li7 | Li6 | 51.40(14) | O1 | Li3 | Li2 | 50.83(15) | |
O2 | Li7 | Li3 | 50.31(15) | O1 | Li3 | Li7 | 115.7(2) | |
O2 | Li7 | Li4 | 83.34(17) | O1 | Li3 | Li8 | 81.58(16) | |
O2 | Li7 | O6B | 101.8(2) | O1 | Li3 | Li1 | 27.26(11) | |
O4 | Li7 | N4 | 89.4(2) | O1 | Li3 | Li6 | 81.72(15) | |
O4 | Li7 | Li2 | 83.24(15) | O1 | Li3 | Li4 | 49.66(16) | |
O4 | Li7 | Li5 | 26.92(11) | O1 | Li3 | O6B | 99.9(2) | |
O4 | Li7 | Li8 | 50.24(15) | N2 | Li3 | Li2 | 112.7(2) | |
O4 | Li7 | Li6 | 52.49(15) | N2 | Li3 | Li7 | 108.4(2) | |
O4 | Li7 | Li3 | 118.2(2) | N2 | Li3 | Li8 | 146.6(2) | |
O4 | Li7 | Li4 | 82.61(16) | N2 | Li3 | Li1 | 152.3(2) | |
O4 | Li7 | O6B | 102.0(2) | N2 | Li3 | Li6 | 119.1(2) | |
N4 | Li7 | Li2 | 153.2(2) | N2 | Li3 | Li4 | 151.5(3) | |
N4 | Li7 | Li5 | 116.29(19) | Li2 | Li3 | Li8 | 89.68(16) | |
N4 | Li7 | Li8 | 104.5(2) | Li2 | Li3 | Li1 | 43.62(13) | |
N4 | Li7 | Li6 | 112.7(2) | Li2 | Li3 | Li6 | 44.13(13) | |
N4 | Li7 | Li3 | 152.0(2) | Li7 | Li3 | Li2 | 90.09(19) | |
N4 | Li7 | Li4 | 144.0(2) | Li7 | Li3 | Li8 | 44.51(15) | |
Li5 | Li7 | Li2 | 59.37(11) | Li7 | Li3 | Li1 | 88.48(16) | |
Li8 | Li7 | Li2 | 90.51(17) | Li7 | Li3 | Li6 | 45.97(14) | |
Li8 | Li7 | Li5 | 46.63(14) | Li7 | Li3 | Li4 | 89.0(2) | |
Li8 | Li7 | Li6 | 90.53(19) | Li8 | Li3 | Li1 | 59.55(12) | |
Li8 | Li7 | Li4 | 45.24(15) | Li6 | Li3 | Li8 | 60.59(12) | |
Li6 | Li7 | Li2 | 43.87(13) | Li6 | Li3 | Li1 | 58.02(11) | |
Li6 | Li7 | Li5 | 43.91(13) | Li4 | Li3 | Li2 | 88.93(19) | |
Li6 | Li7 | Li4 | 89.82(16) | Li4 | Li3 | Li8 | 44.46(15) | |
Li3 | Li7 | Li2 | 45.89(13) | Li4 | Li3 | Li1 | 45.33(13) | |
Li3 | Li7 | Li5 | 91.40(17) | Li4 | Li3 | Li6 | 89.27(16) | |
Li3 | Li7 | Li8 | 91.3(2) | O6B | Li3 | N2 | 122.6(2) | |
Li3 | Li7 | Li6 | 89.75(19) | O6B | Li3 | Li2 | 119.9(2) | |
Li3 | Li7 | Li4 | 46.06(15) | O6B | Li3 | Li7 | 53.06(17) | |
Li4 | Li7 | Li2 | 60.48(12) | O6B | Li3 | Li8 | 30.25(13) | |
Li4 | Li7 | Li5 | 61.18(12) | O6B | Li3 | Li1 | 85.01(17) | |
O6B | Li7 | N4 | 120.7(2) | O6B | Li3 | Li6 | 87.03(17) | |
O6B | Li7 | Li2 | 86.12(18) | O6B | Li3 | Li4 | 51.18(17) | |
O6B | Li7 | Li5 | 87.42(18) | O3 | Li4 | O1 | 101.7(2) | |
O6B | Li7 | Li8 | 52.90(17) | O3 | Li4 | N1 | 129.5(2) | |
O6B | Li7 | Li6 | 120.2(2) | O3 | Li4 | Li2 | 82.90(16) | |
O6B | Li7 | Li3 | 52.60(18) | O3 | Li4 | Li7 | 82.32(17) | |
O6B | Li7 | Li4 | 30.41(14) | O3 | Li4 | Li5 | 27.61(11) | |
O5 | Li5 | C181 | 113.77(19) | O3 | Li4 | Li8 | 50.10(15) | |
O5 | Li5 | Li21 | 56.59(14) | O3 | Li4 | Li1 | 51.14(14) | |
O5 | Li5 | Li2 | 34.40(9) | O3 | Li4 | Li3 | 117.1(2) | |
O5 | Li5 | Li7 | 90.19(15) | O3 | Li4 | O6B | 102.2(2) | |
O5 | Li5 | Li8 | 124.8(2) | O1 | Li4 | N1 | 90.5(2) | |
O5 | Li5 | Li1 | 54.35(13) | O1 | Li4 | Li2 | 26.41(11) | |
O5 | Li5 | Li11 | 35.91(10) | O1 | Li4 | Li7 | 81.69(16) | |
O5 | Li5 | Li6 | 53.87(13) | O1 | Li4 | Li5 | 82.42(16) | |
O5 | Li5 | Li61 | 35.58(10) | O1 | Li4 | Li8 | 117.0(2) | |
O3 | Li5 | O5 | 105.49(19) | O1 | Li4 | Li1 | 52.58(15) | |
O3 | Li5 | C181 | 119.3(2) | O1 | Li4 | Li3 | 49.58(15) | |
O3 | Li5 | Li21 | 131.4(2) | O1 | Li4 | O6B | 100.7(2) | |
O3 | Li5 | Li2 | 82.63(15) | N1 | Li4 | Li2 | 116.8(2) | |
O3 | Li5 | Li7 | 80.16(14) | N1 | Li4 | Li7 | 148.2(2) | |
O3 | Li5 | Li8 | 48.04(14) | N1 | Li4 | Li5 | 149.8(2) | |
O3 | Li5 | Li11 | 140.59(19) | N1 | Li4 | Li8 | 152.5(3) | |
O3 | Li5 | Li1 | 52.04(14) | N1 | Li4 | Li1 | 110.2(2) | |
O3 | Li5 | Li6 | 115.6(2) | N1 | Li4 | Li3 | 108.0(2) | |
O3 | Li5 | Li61 | 91.11(16) | Li2 | Li4 | Li5 | 58.97(11) | |
O4 | Li5 | O5 | 106.91(19) | Li7 | Li4 | Li2 | 60.60(12) | |
O4 | Li5 | O3 | 94.76(18) | Li7 | Li4 | Li5 | 59.80(12) | |
O4 | Li5 | C181 | 114.5(2) | Li8 | Li4 | Li2 | 90.65(17) | |
O4 | Li5 | Li2 | 83.76(15) | Li8 | Li4 | Li7 | 45.30(15) | |
O4 | Li5 | Li21 | 132.5(2) | Li8 | Li4 | Li5 | 45.83(14) | |
O4 | Li5 | Li7 | 25.99(11) | Li8 | Li4 | Li1 | 89.42(19) | |
O4 | Li5 | Li8 | 48.46(14) | Li8 | Li4 | Li3 | 90.3(2) | |
O4 | Li5 | Li1 | 116.0(2) | Li1 | Li4 | Li2 | 44.22(13) | |
O4 | Li5 | Li11 | 92.38(17) | Li1 | Li4 | Li7 | 89.32(16) | |
O4 | Li5 | Li6 | 53.98(15) | Li1 | Li4 | Li5 | 43.60(13) | |
O4 | Li5 | Li61 | 141.6(2) | Li3 | Li4 | Li2 | 45.94(13) | |
C181 | Li5 | Li2 | 148.11(19) | Li3 | Li4 | Li7 | 44.98(15) | |
C181 | Li5 | Li21 | 57.24(15) | Li3 | Li4 | Li5 | 89.53(17) | |
C181 | Li5 | Li7 | 140.49(19) | Li3 | Li4 | Li1 | 90.15(19) | |
C181 | Li5 | Li8 | 121.4(2) | O6B | Li4 | N1 | 123.6(2) | |
C181 | Li5 | Li11 | 92.24(16) | O6B | Li4 | Li2 | 86.76(18) | |
C181 | Li5 | Li1 | 129.3(2) | O6B | Li4 | Li7 | 31.02(13) | |
C181 | Li5 | Li6 | 124.8(2) | O6B | Li4 | Li5 | 86.63(18) | |
C181 | Li5 | Li61 | 95.03(16) | O6B | Li4 | Li8 | 53.23(17) | |
Li21 | Li5 | Li2 | 90.99(17) | O6B | Li4 | Li1 | 120.3(2) | |
Li21 | Li5 | Li7 | 136.7(2) | O6B | Li4 | Li3 | 52.05(17) | |
Li2 | Li5 | Li7 | 60.77(12) | N2 | C6 | C5 | 113.9(5) | |
Li21 | Li5 | Li8 | 178.4(2) | C5 | C6A | N2 | 113.2(4) | |
Li21 | Li5 | Li1 | 90.81(19) | C13 | C14A | N4 | 112.1(5) | |
Li21 | Li5 | Li11 | 46.53(15) | N1 | C2A | C1 | 110.0(6) | |
Li21 | Li5 | Li6 | 90.4(2) | C9 | C10A | N3 | 112.8(15) | |
Li21 | Li5 | Li61 | 46.58(14) | Li7 | O6B | Li8 | 74.4(2) | |
Li8 | Li5 | Li2 | 90.37(16) | Li3 | O6B | Li7 | 74.3(2) | |
Li8 | Li5 | Li7 | 44.83(14) | Li3 | O6B | Li8 | 119.8(2) | |
Li8 | Li5 | Li11 | 134.97(19) | Li4 | O6B | Li7 | 118.6(2) | |
Li8 | Li5 | Li61 | 133.85(19) | Li4 | O6B | Li8 | 75.1(2) | |
Li1 | Li5 | Li2 | 44.95(14) | Li4 | O6B | Li3 | 76.8(2) | |
Li11 | Li5 | Li2 | 59.70(12) | C17B | O6B | Li7 | 120.0(6) | |
Li1 | Li5 | Li7 | 90.13(16) | C17B | O6B | Li8 | 121.1(6) | |
Li11 | Li5 | Li7 | 90.14(14) | C17B | O6B | Li3 | 119.0(6) | |
Li1 | Li5 | Li8 | 89.62(19) | C17B | O6B | Li4 | 121.4(6) |
A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
---|---|---|---|---|---|---|---|---|---|---|
O2 | C5 | C6 | N2 | -50.8(6) | Li1 | O3 | C9 | C10A | 152.8(12) | |
O2 | C5 | C6A | N2 | 48.5(5) | Li1 | O1 | C1 | C2 | 64.5(3) | |
O3 | C9 | C10 | N3 | -52.1(4) | Li1 | O1 | C1 | C2A | 118.0(5) | |
O3 | C9 | C10A | N3 | 46.7(18) | Li6 | O2 | C5 | C6 | -158.5(3) | |
O4 | C13 | C14 | N4 | 47.8(4) | Li6 | O2 | C5 | C6A | 152.6(3) | |
O4 | C13 | C14A | N4 | -51.7(7) | Li6 | O4 | C13 | C14 | 70.1(3) | |
O1 | C1 | C2 | N1 | 49.7(4) | Li6 | O4 | C13 | C14A | 119.5(5) | |
O1 | C1 | C2A | N1 | -61.5(8) | Li3 | O2 | C5 | C6 | 28.6(4) | |
C12 | N3 | C10 | C9 | -76.1(4) | Li3 | O2 | C5 | C6A | -20.3(4) | |
C11 | N3 | C10 | C9 | 165.5(3) | Li3 | O1 | C1 | C2 | -111.5(3) | |
Li2 | O2 | C5 | C6 | 115.0(4) | Li3 | O1 | C1 | C2A | -57.9(5) | |
Li2 | O2 | C5 | C6A | 66.2(4) | Li3 | N2 | C6 | C5 | 40.2(5) | |
Li2 | O1 | C1 | C2 | 150.9(3) | Li3 | N2 | C6A | C5 | -44.9(5) | |
Li2 | O1 | C1 | C2A | -155.5(5) | C3 | N1 | C2 | C1 | 69.8(4) | |
C15 | N4 | C14 | C13 | 68.0(4) | C16 | N4 | C14 | C13 | -169.9(4) | |
Li7 | O2 | C5 | C6 | -60.0(4) | Li4 | O3 | C9 | C10 | -56.7(3) | |
Li7 | O2 | C5 | C6A | -108.9(4) | Li4 | O3 | C9 | C10A | -107.9(13) | |
Li7 | O4 | C13 | C14 | -16.5(3) | Li4 | O1 | C1 | C2 | -21.5(3) | |
Li7 | O4 | C13 | C14A | 32.9(5) | Li4 | O1 | C1 | C2A | 32.0(5) | |
Li7 | N4 | C14 | C13 | -47.2(4) | Li4 | N1 | C2 | C1 | -45.9(3) | |
Li7 | N4 | C14A | C13 | 39.5(6) | Li4 | N1 | C2A | C1 | 51.4(7) | |
Li5 | O3 | C9 | C10 | 117.1(3) | C4 | N1 | C2 | C1 | -171.7(4) | |
Li5 | O3 | C9 | C10A | 65.9(13) | C8 | N2 | C6 | C5 | 163.5(5) | |
Li5 | O4 | C13 | C14 | 156.0(3) | C7 | N2 | C6 | C5 | -76.6(6) | |
Li5 | O4 | C13 | C14A | -154.6(5) | C8A | N2 | C6A | C5 | 70.8(5) | |
Li8 | O3 | C9 | C10 | 31.0(3) | C7A | N2 | C6A | C5 | -170.2(6) | |
Li8 | O3 | C9 | C10A | -20.2(13) | C15A | N4 | C14A | C13 | 168.8(6) | |
Li8 | O4 | C13 | C14 | -105.6(3) | C16A | N4 | C14A | C13 | -73.8(7) | |
Li8 | O4 | C13 | C14A | -56.2(5) | C4A | N1 | C2A | C1 | -66.0(10) | |
Li8 | N3 | C10 | C9 | 39.5(3) | C3A | N1 | C2A | C1 | 169.2(8) | |
Li8 | N3 | C10A | C9 | -42.8(15) | C11A | N3 | C10A | C9 | 62.2(18) | |
Li1 | O3 | C9 | C10 | -156.0(2) | C12A | N3 | C10A | C9 | -169(2) |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
H13A | 4268 | 2545 | 3932 | 56 |
H13B | 4221 | 1803 | 4624 | 56 |
H13C | 4882 | 2466 | 3828 | 56 |
H13D | 3891 | 2167 | 4386 | 56 |
H1AA | 6832 | 5767 | 7143 | 63 |
H1AB | 7674 | 5011 | 7438 | 63 |
H1BC | 6323 | 5582 | 7450 | 63 |
H1BD | 7569 | 5455 | 7166 | 63 |
H5AA | 8461 | 4440 | 4736 | 62 |
H5AB | 8197 | 3552 | 4237 | 62 |
H5BC | 8198 | 4244 | 4332 | 62 |
H5BD | 8422 | 3236 | 4562 | 62 |
H9AA | 2717 | 3575 | 6480 | 61 |
H9AB | 3244 | 3984 | 7308 | 61 |
H9BC | 3513 | 3544 | 7476 | 61 |
H9BD | 2833 | 4026 | 6755 | 61 |
H12A | 2866 | 1222 | 5801 | 86 |
H12B | 2526 | 2237 | 5818 | 86 |
H12C | 2066 | 1575 | 6483 | 86 |
H11A | 3309 | 880 | 7428 | 79 |
H11B | 4548 | 1226 | 7563 | 79 |
H11C | 4212 | 652 | 6773 | 79 |
H10A | 3923 | 2608 | 7739 | 60 |
H10B | 2646 | 2478 | 7491 | 60 |
H2A | 6587 | 5309 | 8541 | 65 |
H2B | 5476 | 5252 | 7983 | 65 |
H15A | 6630 | 536 | 5504 | 97 |
H15B | 5806 | 285 | 4754 | 97 |
H15C | 5429 | 969 | 5430 | 97 |
H14A | 5454 | 1285 | 3688 | 63 |
H14B | 6078 | 2209 | 3656 | 63 |
H3A | 7727 | 3777 | 8118 | 100 |
H3B | 7154 | 3103 | 8720 | 100 |
H3C | 7472 | 4070 | 9030 | 100 |
H16A | 8040 | 994 | 4743 | 94 |
H16B | 7881 | 1693 | 4018 | 94 |
H16C | 7393 | 721 | 3912 | 94 |
H4A | 5624 | 4238 | 9422 | 124 |
H4B | 5272 | 3300 | 9058 | 124 |
H4C | 4625 | 4164 | 8758 | 124 |
H8A | 9650 | 3003 | 7301 | 90 |
H8B | 10487 | 2852 | 6583 | 90 |
H8C | 9374 | 2289 | 6606 | 90 |
H7A | 9170 | 4869 | 6151 | 93 |
H7B | 10341 | 4404 | 6052 | 93 |
H7C | 9822 | 4469 | 6933 | 93 |
H6A | 8957 | 2668 | 5313 | 69 |
H6B | 9856 | 3408 | 5150 | 69 |
H8AA | 10104 | 2714 | 5624 | 120 |
H8AB | 8880 | 2346 | 5717 | 120 |
H8AC | 9730 | 2352 | 6488 | 120 |
H7AA | 9557 | 4542 | 6931 | 165 |
H7AB | 10566 | 4038 | 6538 | 165 |
H7AC | 9928 | 3598 | 7271 | 165 |
H6AA | 9033 | 4723 | 5511 | 74 |
H6AB | 9845 | 4011 | 5143 | 74 |
H15D | 6798 | 624 | 5518 | 115 |
H15E | 7773 | 713 | 4892 | 115 |
H15F | 6665 | 200 | 4626 | 115 |
H16D | 7726 | 1706 | 3827 | 102 |
H16E | 6606 | 2212 | 3582 | 102 |
H16F | 6699 | 1177 | 3431 | 102 |
H14C | 5091 | 986 | 4074 | 68 |
H14D | 4975 | 1124 | 5035 | 68 |
H4AA | 5575 | 4826 | 9106 | 121 |
H4AB | 4651 | 4204 | 8689 | 121 |
H4AC | 5107 | 5030 | 8200 | 121 |
H3AA | 6739 | 3535 | 9387 | 153 |
H3AB | 6982 | 2905 | 8633 | 153 |
H3AC | 5772 | 2943 | 8987 | 153 |
H2AA | 7684 | 4034 | 7909 | 86 |
H2AB | 7435 | 4806 | 8542 | 86 |
H10C | 2455 | 2824 | 6142 | 102 |
H10D | 2237 | 2670 | 7088 | 102 |
H11D | 3489 | 1901 | 7987 | 149 |
H11E | 4593 | 2390 | 7735 | 149 |
H11F | 4532 | 1340 | 7723 | 149 |
H12D | 3497 | 734 | 6400 | 185 |
H12E | 2885 | 1428 | 5805 | 185 |
H12F | 2399 | 1214 | 6678 | 185 |
H19A | 4620(30) | 6410(30) | 7070(30) | 72(11) |
H18A | 7990(50) | 5980(40) | 4570(40) | 128(19) |
H18B | 7510(40) | 6810(30) | 5210(30) | 90(13) |
H19B | 3280(40) | 6340(30) | 6790(30) | 105(16) |
H18C | 7960(30) | 6060(30) | 5880(30) | 76(12) |
H17A | 6396 | 1436 | 6932 | 180 |
H17B | 6984 | 2111 | 7558 | 180 |
H17C | 7610 | 1790 | 6770 | 180 |
H19C | 3750(30) | 5490(30) | 7260(30) | 81(11) |
H17D | 6607 | 1680 | 6297 | 487 |
H17E | 6175 | 2028 | 7149 | 487 |
H17F | 7398 | 2261 | 6886 | 487 |
Atom | Occupancy | Atom | Occupancy | Atom | Occupancy | ||
---|---|---|---|---|---|---|---|
H13A | 0.628(6) | H13B | 0.628(6) | H13C | 0.372(6) | ||
H13D | 0.372(6) | H1AA | 0.656(7) | H1AB | 0.656(7) | ||
H1BC | 0.344(7) | H1BD | 0.344(7) | H5AA | 0.466(7) | ||
H5AB | 0.466(7) | H5BC | 0.534(7) | H5BD | 0.534(7) | ||
H9AA | 0.789(7) | H9AB | 0.789(7) | H9BC | 0.211(7) | ||
H9BD | 0.211(7) | C12 | 0.789(7) | H12A | 0.789(7) | ||
H12B | 0.789(7) | H12C | 0.789(7) | C11 | 0.789(7) | ||
H11A | 0.789(7) | H11B | 0.789(7) | H11C | 0.789(7) | ||
C10 | 0.789(7) | H10A | 0.789(7) | H10B | 0.789(7) | ||
C2 | 0.656(7) | H2A | 0.656(7) | H2B | 0.656(7) | ||
C15 | 0.628(6) | H15A | 0.628(6) | H15B | 0.628(6) | ||
H15C | 0.628(6) | C14 | 0.628(6) | H14A | 0.628(6) | ||
H14B | 0.628(6) | C3 | 0.656(7) | H3A | 0.656(7) | ||
H3B | 0.656(7) | H3C | 0.656(7) | C16 | 0.628(6) | ||
H16A | 0.628(6) | H16B | 0.628(6) | H16C | 0.628(6) | ||
C4 | 0.656(7) | H4A | 0.656(7) | H4B | 0.656(7) | ||
H4C | 0.656(7) | C8 | 0.466(7) | H8A | 0.466(7) | ||
H8B | 0.466(7) | H8C | 0.466(7) | C7 | 0.466(7) | ||
H7A | 0.466(7) | H7B | 0.466(7) | H7C | 0.466(7) | ||
C6 | 0.466(7) | H6A | 0.466(7) | H6B | 0.466(7) | ||
C8A | 0.534(7) | H8AA | 0.534(7) | H8AB | 0.534(7) | ||
H8AC | 0.534(7) | C7A | 0.534(7) | H7AA | 0.534(7) | ||
H7AB | 0.534(7) | H7AC | 0.534(7) | C6A | 0.534(7) | ||
H6AA | 0.534(7) | H6AB | 0.534(7) | C15A | 0.372(6) | ||
H15D | 0.372(6) | H15E | 0.372(6) | H15F | 0.372(6) | ||
C16A | 0.372(6) | H16D | 0.372(6) | H16E | 0.372(6) | ||
H16F | 0.372(6) | C14A | 0.372(6) | H14C | 0.372(6) | ||
H14D | 0.372(6) | C4A | 0.344(7) | H4AA | 0.344(7) | ||
H4AB | 0.344(7) | H4AC | 0.344(7) | C3A | 0.344(7) | ||
H3AA | 0.344(7) | H3AB | 0.344(7) | H3AC | 0.344(7) | ||
C2A | 0.344(7) | H2AA | 0.344(7) | H2AB | 0.344(7) | ||
C10A | 0.211(7) | H10C | 0.211(7) | H10D | 0.211(7) | ||
C11A | 0.211(7) | H11D | 0.211(7) | H11E | 0.211(7) | ||
H11F | 0.211(7) | C12A | 0.211(7) | H12D | 0.211(7) | ||
H12E | 0.211(7) | H12F | 0.211(7) | CNT1 | 0 |
Experimental
Single crystals of C40H104Li16N8O11 [cu_B0133_0m] were []. A suitable crystal was selected and [] on a Bruker APEX-II CCD diffractometer. The crystal was kept at 99.99 K during data collection. Using Olex2 [1], the structure was solved with the ShelXT [2] structure solution program using Direct Methods and refined with the XL [3] refinement package using Least Squares minimisation.
Crystal structure determination of [cu_B0133_0m]
Crystal Data for C40H104Li16N8O11 (M =984.35 g/mol): monoclinic, space group P21/n (no. 14), a = 12.1310(3) Å, b = 15.2270(4) Å, c = 16.3851(4) Å, β = 92.206(2)°, V = 3024.39(13) Å3, Z = 2, T = 99.99 K, μ(CuKα) = 0.561 mm-1, Dcalc = 1.081 g/cm3, 17423 reflections measured (7.928° ≤ 2Θ ≤ 139.972°), 5646 unique (Rint = 0.0334, Rsigma = 0.0374) which were used in all calculations. The final R1 was 0.0962 (I > 2σ(I)) and wR2 was 0.3136 (all data).
Refinement model description
Number of restraints - 73, number of constraints - unknown.
Details:
1. Fixed Uiso
At 1.2 times of:
All C(H,H) groups, All C(H,H,H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Restrained distances
O6B-C17B
1.4 with sigma of 0.005
3. Rigid bond restraints
H19C, H19B, H19A
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C10 ≈ C10A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C12 ≈ C12A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C11 ≈ C11A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C2 ≈ C2A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C3 ≈ C3A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C4 ≈ C4A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C6 ≈ C6A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C8 ≈ C8A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C7 ≈ C7A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C14 ≈ C14A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C15 ≈ C15A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C16 ≈ C16A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
5. Others
Sof(H5BC)=Sof(H5BD)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C7A)=Sof(H7AA)=
Sof(H7AB)=Sof(H7AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(1)
Sof(H5AA)=Sof(H5AB)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C7)=Sof(H7A)=
Sof(H7B)=Sof(H7C)=Sof(C6)=Sof(H6A)=Sof(H6B)=FVAR(1)
Sof(H13C)=Sof(H13D)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=
Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C14A)=Sof(H14C)=Sof(H14D)=1-FVAR(2)
Sof(H13A)=Sof(H13B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C14)=Sof(H14A)=
Sof(H14B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(2)
Sof(H1BC)=Sof(H1BD)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C3A)=Sof(H3AA)=
Sof(H3AB)=Sof(H3AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=1-FVAR(3)
Sof(H1AA)=Sof(H1AB)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=
Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(3)
Sof(H9BC)=Sof(H9BD)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11D)=
Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(4)
Sof(H9AA)=Sof(H9AB)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C11)=Sof(H11A)=
Sof(H11B)=Sof(H11C)=Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(4)
Fixed Sof: CNT1(0)
Fixed Uiso: CNT1(0.05)
Fixed X: CNT1(0.61303)
Fixed Y: CNT1(0.313981)
Fixed Z: CNT1(0.61979)
6.a Secondary CH2 refined with riding coordinates:
C13(H13A,H13B), C13(H13C,H13D), C1(H1AA,H1AB), C1(H1BC,H1BD), C5(H5AA,H5AB),
C5(H5BC,H5BD), C9(H9AA,H9AB), C9(H9BC,H9BD), C10(H10A,H10B), C2(H2A,H2B),
C14(H14A,H14B), C6(H6A,H6B), C6A(H6AA,H6AB), C14A(H14C,H14D), C2A(H2AA,H2AB),
C10A(H10C,H10D)
6.b Idealised Me refined as rotating group:
C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C3(H3A,H3B,
H3C), C16(H16A,H16B,H16C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C),
C8A(H8AA,H8AB,H8AC), C7A(H7AA,H7AB,H7AC), C15A(H15D,H15E,H15F), C16A(H16D,H16E,
H16F), C4A(H4AA,H4AB,H4AC), C3A(H3AA,H3AB,H3AC), C11A(H11D,H11E,H11F),
C12A(H12D,H12E,H12F), C17B(H17A,H17B,H17C), C17A(H17D,H17E,H17F)
This report has been created with Olex2, compiled on 2016.11.07 svn.r3352 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.