Identification code | mo_B0542_0ma |
Empirical formula | C64H143Li8N8O16 |
Formula weight | 1336.38 |
Temperature/K | 100.02 |
Crystal system | monoclinic |
Space group | P21/c |
a/Å | 20.6642(12) |
b/Å | 19.9484(14) |
c/Å | 19.8692(11) |
α/° | 90 |
β/° | 91.024(2) |
γ/° | 90 |
Volume/Å3 | 8189.1(9) |
Z | 4 |
ρcalcg/cm3 | 1.084 |
μ/mm‑1 | 0.074 |
F(000) | 2940.0 |
Crystal size/mm3 | 0.64 × 0.18 × 0.12 |
Radiation | MoKα (λ = 0.71073) |
2Θ range for data collection/° | 4.518 to 54 |
Index ranges | -25 ≤ h ≤ 26, -22 ≤ k ≤ 25, -25 ≤ l ≤ 24 |
Reflections collected | 77683 |
Independent reflections | 17852 [Rint = 0.0600, Rsigma = 0.0540] |
Data/restraints/parameters | 17852/0/917 |
Goodness-of-fit on F2 | 1.026 |
Final R indexes [I>=2σ (I)] | R1 = 0.0681, wR2 = 0.1608 |
Final R indexes [all data] | R1 = 0.1067, wR2 = 0.1814 |
Largest diff. peak/hole / e Å-3 | 0.59/-0.52 |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
C1 | 10421.4(11) | 7968.4(12) | 8366.1(11) | 24.6(5) |
C2 | 10058.7(10) | 8463.2(11) | 7885.6(11) | 19.0(4) |
C3 | 9583.2(11) | 8836.8(13) | 8341.2(12) | 29.2(5) |
C4 | 10498.9(12) | 8995.8(13) | 7583.0(13) | 30.0(6) |
C5 | 11302.0(11) | 7607.6(13) | 7648.1(12) | 27.5(5) |
C6 | 10956.8(12) | 6916.8(13) | 8575.8(12) | 28.7(5) |
C7 | 11179.1(12) | 6246.4(13) | 8317.7(13) | 31.7(6) |
C8 | 12065.1(15) | 5629.4(15) | 7928.3(18) | 49.7(8) |
C9 | 8906.0(11) | 8516.1(12) | 5436.0(12) | 25.3(5) |
C10 | 8444.9(10) | 8145.0(11) | 5914.5(11) | 21.2(5) |
C11 | 8002.4(13) | 8609.6(14) | 6305.7(15) | 40.4(7) |
C12 | 7996.1(13) | 7725.5(14) | 5442.3(14) | 38.9(7) |
C13 | 9325.5(13) | 9436.5(13) | 6118.1(14) | 33.9(6) |
C14 | 9956.5(12) | 8970.8(13) | 5232.8(12) | 29.3(6) |
C15 | 10628.3(12) | 9128.0(14) | 5528.4(13) | 30.3(6) |
C16 | 11679.1(13) | 9369.5(17) | 5211.3(17) | 47.8(8) |
C17 | 10015.7(11) | 6450.9(12) | 5389.6(11) | 24.6(5) |
C18 | 10480.1(10) | 6801.6(12) | 5901.5(11) | 21.8(5) |
C19 | 10939.0(13) | 6312.0(14) | 6268.1(14) | 37.1(6) |
C20 | 10908.3(13) | 7268.9(14) | 5479.0(14) | 36.2(6) |
C21 | 9626.0(13) | 5491.6(13) | 6022.8(14) | 36.1(6) |
C22 | 8964.2(13) | 5977.4(15) | 5148.7(13) | 36.0(6) |
C23 | 8294.8(13) | 5873.1(15) | 5430.9(14) | 38.0(6) |
C24 | 7232.0(15) | 5606(2) | 5109(2) | 76.8(13) |
C25 | 8503.2(11) | 6816.0(13) | 8303.0(12) | 28.4(5) |
C26 | 8860.6(11) | 6352.8(12) | 7801.7(12) | 24.3(5) |
C27 | 9337.3(13) | 5938.8(15) | 8244.5(15) | 42.3(7) |
C28 | 8413.1(13) | 5847.7(13) | 7438.9(16) | 40.1(7) |
C29 | 7606.6(11) | 7228.2(13) | 7599.9(12) | 27.6(5) |
C30 | 7989.3(11) | 7859.2(13) | 8559.9(12) | 29.0(6) |
C31 | 7791.0(11) | 8556.3(14) | 8334.7(13) | 31.5(6) |
C32 | 6922.4(15) | 9232.9(15) | 7982.5(18) | 49.4(8) |
Li1 | 10023.8(16) | 7166.8(18) | 7317.9(17) | 17.0(7) |
Li2 | 9708.1(16) | 8027.2(18) | 6434.3(17) | 17.2(7) |
Li3 | 9219.0(17) | 6871.5(18) | 6391.9(18) | 19.1(7) |
Li4 | 8897.2(16) | 7679.3(18) | 7311.6(18) | 18.5(7) |
N1 | 10738.8(8) | 7390.8(9) | 8047.2(9) | 18.3(4) |
N2 | 9496.9(9) | 8815.6(9) | 5751.5(9) | 19.3(4) |
N3 | 9439.3(9) | 6123.8(10) | 5678.2(9) | 23.3(4) |
N4 | 8182.1(8) | 7413.8(10) | 8009.8(9) | 21.2(4) |
O1 | 9720.9(7) | 8110.1(7) | 7387.0(7) | 15.6(3) |
O2 | 11847.4(9) | 6255.7(10) | 8159.5(11) | 43.1(5) |
O3 | 8794.9(6) | 7725.1(7) | 6343.1(7) | 16.1(3) |
O4 | 11047.0(8) | 9195.1(11) | 4991.1(10) | 44.1(5) |
O5 | 10125.3(7) | 7176.8(7) | 6357.9(7) | 16.9(3) |
O6 | 7886.1(10) | 5670.5(15) | 4905.0(12) | 65.4(7) |
O7 | 9198.5(7) | 6735.9(7) | 7341.8(7) | 16.5(3) |
O8 | 7116.8(8) | 8584.6(9) | 8187.4(10) | 36.8(4) |
C33 | 6466.7(11) | 1781.5(12) | 5979.3(11) | 24.2(5) |
C34 | 6058.7(10) | 1339.9(11) | 5478.9(11) | 18.1(4) |
C35 | 5571.0(11) | 972.6(13) | 5920.5(13) | 29.1(6) |
C36 | 6462.3(12) | 801.9(13) | 5129.2(14) | 32.2(6) |
C37 | 7366.4(11) | 2138.7(13) | 5285.9(12) | 26.2(5) |
C38 | 7032.9(11) | 2801.9(13) | 6233.4(11) | 27.2(5) |
C39 | 7280.5(11) | 3470.7(13) | 6005.1(12) | 27.2(5) |
C40 | 8194.7(13) | 4082.0(13) | 5689.6(15) | 35.0(6) |
C41 | 6108.0(11) | 3429.6(12) | 3060.4(12) | 26.2(5) |
C42 | 6549.5(10) | 3119.9(11) | 3616.0(11) | 19.0(4) |
C43 | 6864.1(14) | 3642.8(13) | 4082.3(13) | 35.6(6) |
C44 | 7096.0(11) | 2761.6(12) | 3245.1(12) | 26.3(5) |
C45 | 5610(2) | 4454.3(15) | 3461(2) | 69.3(12) |
C46 | 4986.0(14) | 3673(2) | 2794.9(13) | 56(1) |
C47 | 4320.3(19) | 3871(3) | 3053.4(17) | 101(2) |
C49 | 4853.2(11) | 1455.4(15) | 3086.1(12) | 31.3(6) |
C50 | 4437.5(10) | 1785.4(14) | 3636.3(12) | 28.2(6) |
C51 | 3883.7(12) | 2139(2) | 3259.8(15) | 55.2(10) |
C52 | 4137.4(13) | 1273.0(15) | 4117.3(15) | 43.9(8) |
C53 | 5353.1(13) | 433.9(13) | 3524.6(14) | 38.2(7) |
C54 | 5961.2(11) | 1169.1(13) | 2820.5(11) | 24.9(5) |
C55 | 6619.7(11) | 999.0(12) | 3112.4(11) | 24.3(5) |
C56 | 7710.3(12) | 946.3(14) | 2825.1(15) | 37.6(6) |
C57 | 4611.8(10) | 3137.5(12) | 5978.1(11) | 20.7(5) |
C58 | 4999(1) | 3569.0(11) | 5471.4(11) | 17.6(4) |
C59 | 5499.9(11) | 3962.2(12) | 5900.1(12) | 25.4(5) |
C60 | 4578.0(11) | 4091.4(12) | 5099.8(12) | 26.0(5) |
C61 | 3684.6(10) | 2770.1(12) | 5293.9(11) | 22.8(5) |
C62 | 4048.2(11) | 2124.5(12) | 6254.1(11) | 24.0(5) |
C63 | 3810.1(11) | 1439.1(12) | 6047.9(12) | 25.6(5) |
C64 | 2908.7(13) | 815.9(13) | 5668.3(14) | 34.3(6) |
Li5 | 6100.4(16) | 2657.0(18) | 4972.5(17) | 16.7(7) |
Li6 | 5302.0(17) | 3045.1(19) | 4071.0(17) | 18.9(7) |
Li7 | 5705.3(16) | 1859.9(18) | 4070.2(17) | 16.1(7) |
Li8 | 4941.9(16) | 2248.8(18) | 4975.6(17) | 17.0(7) |
N5 | 6803.1(8) | 2352.4(9) | 5688.0(9) | 18.2(4) |
N6 | 5504.4(10) | 3745.9(11) | 3307(1) | 31.3(5) |
N7 | 5458.7(8) | 1140.4(9) | 3333.1(9) | 20.2(4) |
N8 | 4257.6(8) | 2556.2(9) | 5693.7(8) | 16.8(4) |
O9 | 5734.0(6) | 1745.6(7) | 5016.1(7) | 14.0(3) |
O10 | 7952.5(8) | 3440.4(9) | 5853.7(10) | 33.2(4) |
O11 | 6188.7(6) | 2669.4(7) | 3994.9(7) | 13.8(3) |
O13 | 4817.3(6) | 2238.2(8) | 4003.0(7) | 17.3(3) |
O14 | 7071.2(7) | 1065.9(9) | 2589.7(8) | 29.5(4) |
O15 | 5311.3(7) | 3154.5(7) | 5019.2(7) | 15.7(3) |
O16 | 3141.2(7) | 1453.9(8) | 5857.7(9) | 27.4(4) |
C48A | 3501(3) | 4611(3) | 3177(3) | 24.9(14) |
O12A | 3982.5(19) | 4074(3) | 2596(2) | 38.6(18) |
C48B | 3360(3) | 4313(4) | 2826(4) | 54(2) |
O12B | 4119.9(15) | 4441.2(17) | 2921.7(19) | 23.5(11) |
Atom | U11 | U22 | U33 | U23 | U13 | U12 |
---|---|---|---|---|---|---|
C1 | 18.9(11) | 34.0(14) | 20.7(11) | -1.3(10) | 0.3(9) | -2.4(10) |
C2 | 13.6(10) | 20.0(12) | 23.5(11) | -2.2(9) | 0.8(8) | -2.9(8) |
C3 | 23.6(12) | 33.9(14) | 30.1(13) | -11.7(11) | 1.9(10) | -3.1(10) |
C4 | 25.2(12) | 28.1(14) | 36.9(14) | -0.9(11) | 1.4(10) | -8.7(10) |
C5 | 15.7(11) | 39.0(15) | 27.8(12) | 5.5(11) | 4.0(9) | -0.8(10) |
C6 | 24.8(12) | 37.9(15) | 23.2(12) | 8.6(10) | -2.6(9) | 0.5(11) |
C7 | 29.6(13) | 31.2(14) | 34.1(14) | 10.4(11) | -3.9(11) | 1.6(11) |
C8 | 40.8(17) | 38.3(18) | 70(2) | 0.2(15) | 11.6(15) | 7.8(14) |
C9 | 26.2(12) | 24.6(13) | 24.8(12) | 7.2(10) | -7.2(9) | -2.5(10) |
C10 | 15.1(10) | 20.5(12) | 28.0(12) | 6.7(9) | -2.5(9) | 1.8(9) |
C11 | 27.3(13) | 32.9(15) | 61.6(19) | 13.8(14) | 15.9(13) | 9.6(12) |
C12 | 31.9(14) | 38.0(16) | 46.0(16) | 13.5(13) | -18.1(12) | -9.1(12) |
C13 | 33.9(14) | 26.7(14) | 41.1(15) | -4.5(11) | -0.4(11) | 0.0(11) |
C14 | 29.1(13) | 32.7(14) | 26.3(12) | 9.2(10) | 2.5(10) | -1.4(11) |
C15 | 27.8(13) | 32.1(14) | 31.3(13) | 1.9(11) | 3.5(10) | -1.8(11) |
C16 | 22.6(13) | 58(2) | 63(2) | 9.0(16) | 6.6(13) | -3.1(13) |
C17 | 28.6(12) | 24.5(13) | 21.1(11) | -1.3(9) | 7.8(9) | 2.2(10) |
C18 | 17.8(11) | 24.0(12) | 23.7(11) | -2.1(9) | 8.6(9) | 4.5(9) |
C19 | 28.5(13) | 33.8(15) | 49.0(16) | -5.0(12) | -2.7(12) | 10.5(11) |
C20 | 36.4(14) | 34.9(15) | 38.2(14) | -6.7(12) | 24.5(12) | -4.7(12) |
C21 | 40.0(15) | 22.7(14) | 45.5(16) | 6.6(12) | -4.2(12) | -2.4(11) |
C22 | 34.7(14) | 41.9(16) | 31.4(14) | 1.1(12) | -4.2(11) | 3.2(12) |
C23 | 34.3(14) | 36.2(16) | 43.3(16) | 6.0(12) | -2.4(12) | 3.7(12) |
C24 | 26.6(16) | 93(3) | 110(3) | 22(3) | -19.3(19) | 2.9(18) |
C25 | 20.2(11) | 37.7(15) | 27.6(12) | 14.0(11) | 8.8(10) | -0.1(10) |
C26 | 17.8(11) | 21.6(12) | 33.6(13) | 13.4(10) | 7.2(9) | -1.4(9) |
C27 | 35.6(15) | 44.6(17) | 47.1(17) | 29.0(14) | 14.6(13) | 10.0(13) |
C28 | 32.0(14) | 24.0(14) | 64.6(19) | 3.9(13) | 12.2(13) | -10.8(11) |
C29 | 18.2(11) | 35.5(14) | 29.0(12) | -2.5(11) | 3.2(9) | 0.6(10) |
C30 | 20.2(11) | 42.5(16) | 24.6(12) | -3.6(11) | 6.0(9) | -3(1) |
C31 | 21.2(12) | 39.6(16) | 33.7(13) | -9.3(11) | 4.1(10) | -2.1(11) |
C32 | 41.1(17) | 35.9(17) | 71(2) | -7.6(15) | -7.2(15) | 6.9(13) |
Li1 | 12.5(16) | 19.4(19) | 19.2(17) | 3.3(14) | 2.9(13) | 2.0(14) |
Li2 | 16.1(17) | 16.3(18) | 19.3(17) | 2.4(14) | 0.7(14) | -1.9(14) |
Li3 | 19.2(18) | 17.9(19) | 20.2(18) | 1.6(14) | 1.2(14) | -1.2(14) |
Li4 | 14.3(17) | 18.0(19) | 23.3(18) | 4.7(15) | 3.4(14) | 2.7(14) |
N1 | 11.2(8) | 26(1) | 17.7(9) | 4.4(7) | -0.3(7) | 0.0(7) |
N2 | 21.9(9) | 16.9(10) | 19.2(9) | 3.8(7) | -0.6(7) | -4.9(7) |
N3 | 28.7(10) | 19.1(10) | 22.1(10) | -0.2(8) | 1.1(8) | -1.7(8) |
N4 | 11.6(8) | 31.5(11) | 20.6(9) | 3.1(8) | 3.8(7) | 1.9(8) |
O1 | 14.0(7) | 15.1(8) | 17.5(7) | -0.3(6) | -0.9(6) | -1.2(6) |
O2 | 27.6(10) | 31.3(11) | 70.3(14) | 0.3(10) | 0.6(9) | 4.0(8) |
O3 | 10.6(7) | 19.1(8) | 18.6(7) | 4.8(6) | -2.4(6) | 0.4(6) |
O4 | 23.8(9) | 64.3(14) | 44.3(11) | 17.8(10) | 5.1(8) | -8.2(9) |
O5 | 13.4(7) | 20.6(8) | 16.9(7) | -0.7(6) | 4.1(6) | 2.5(6) |
O6 | 31.8(11) | 106(2) | 57.8(14) | 7.4(14) | -15.7(10) | -5.4(12) |
O7 | 13.7(7) | 15.9(8) | 20.1(7) | 5.8(6) | 4.7(6) | -0.4(6) |
O8 | 22.5(9) | 34.0(11) | 53.8(12) | 0.1(9) | 1.1(8) | 1.7(8) |
C33 | 17.9(11) | 33.9(14) | 20.7(11) | 7.1(10) | -0.7(9) | 3.9(10) |
C34 | 13.6(10) | 18.3(11) | 22.4(11) | 7.6(9) | 2.5(8) | 2.6(8) |
C35 | 21.0(12) | 31.7(14) | 34.8(13) | 19.2(11) | 2.5(10) | -1.1(10) |
C36 | 28.5(13) | 23.7(13) | 44.6(15) | 1.0(11) | 2.5(11) | 7.5(10) |
C37 | 16.6(11) | 33.8(14) | 28.3(12) | -2.3(10) | 4.2(9) | -0.4(10) |
C38 | 19.9(11) | 43.0(15) | 18.7(11) | -4(1) | -2.8(9) | -0.7(10) |
C39 | 20.0(11) | 33.7(14) | 27.7(12) | -7(1) | -2.7(9) | -0.5(10) |
C40 | 30.5(14) | 24.2(14) | 50.3(16) | 2.8(12) | 2.9(12) | -2.3(11) |
C41 | 28.4(12) | 26.1(13) | 24.5(12) | 9.5(10) | 11.9(10) | 5.1(10) |
C42 | 17.4(10) | 18.7(11) | 21.1(11) | 2.7(9) | 7.5(8) | -4.0(9) |
C43 | 44.4(16) | 26.5(14) | 35.9(14) | -0.2(11) | 5.8(12) | -18.0(12) |
C44 | 19.3(11) | 27.3(13) | 32.7(13) | 6(1) | 11.2(10) | -2.3(10) |
C45 | 106(3) | 23.9(17) | 79(3) | 17.4(16) | 45(2) | 28.2(18) |
C46 | 47.4(18) | 100(3) | 20.6(13) | 26.0(15) | 9.7(12) | 41.3(18) |
C47 | 71(2) | 186(5) | 48(2) | 72(3) | 36.7(19) | 95(3) |
C49 | 15.4(11) | 54.9(17) | 23.6(12) | -17.7(11) | -1.5(9) | -6.7(11) |
C50 | 10.2(10) | 49.5(16) | 25.0(12) | -14.2(11) | 0.5(9) | -4.4(10) |
C51 | 15.4(12) | 110(3) | 39.9(16) | -28.9(18) | -12.2(11) | 15.3(15) |
C52 | 30.5(14) | 50.4(18) | 51.6(17) | -27.8(14) | 23.9(13) | -22.7(13) |
C53 | 40.4(15) | 27.1(14) | 47.7(16) | -12.9(12) | 22.0(13) | -17.4(12) |
C54 | 20.8(11) | 34.7(14) | 19.4(11) | -4.1(10) | 7.5(9) | -3.5(10) |
C55 | 21.0(11) | 27.9(13) | 24.3(12) | 3.4(10) | 10.1(9) | 0(1) |
C56 | 21.3(12) | 37.3(16) | 54.4(17) | 1.3(13) | 11.7(12) | 4.4(11) |
C57 | 16.8(10) | 27.5(13) | 18(1) | -4.3(9) | 2.2(8) | 4.5(9) |
C58 | 14.3(10) | 17.6(11) | 21.1(11) | -5.4(9) | 1.1(8) | 4.1(8) |
C59 | 22.4(11) | 24.4(13) | 29.5(12) | -9.5(10) | 0.9(9) | 3.2(10) |
C60 | 21.9(12) | 21.3(12) | 34.6(13) | -2.3(10) | -1.1(10) | 5.4(9) |
C61 | 12(1) | 32.2(13) | 24.2(11) | 6.6(10) | 0.9(9) | 4.5(9) |
C62 | 20.2(11) | 33.2(14) | 18.6(11) | 5.0(9) | 3.9(9) | 2.8(10) |
C63 | 19.9(11) | 28.7(13) | 28.3(12) | 8(1) | 4.5(9) | 4(1) |
C64 | 29.7(13) | 24.9(14) | 48.3(16) | 0.3(12) | 1.2(12) | 2.5(11) |
Li5 | 14.1(16) | 18.4(19) | 17.8(17) | -0.5(14) | 1.1(13) | 0.9(14) |
Li6 | 16.7(17) | 22(2) | 18.5(17) | 4.1(14) | 3.0(14) | 6.0(15) |
Li7 | 13.0(16) | 17.3(18) | 18.0(17) | -2.0(14) | 1.3(13) | -1.3(14) |
Li8 | 11.6(16) | 21.5(19) | 17.9(17) | -0.7(14) | 2.4(13) | 0.6(14) |
N5 | 11.3(8) | 26.5(10) | 16.7(9) | -2.5(7) | -1.7(7) | 0.4(7) |
N6 | 38.3(12) | 29.9(12) | 26.2(11) | 13.2(9) | 11.5(9) | 18.6(10) |
N7 | 15.6(9) | 23.4(10) | 22.0(9) | -8.1(8) | 7.7(7) | -6.4(7) |
N8 | 10.0(8) | 26(1) | 14.3(8) | 2.1(7) | 1.4(7) | 2.0(7) |
O9 | 11.1(7) | 15.2(7) | 15.6(7) | 3.3(6) | 0.6(5) | 1.4(5) |
O10 | 19.0(8) | 24.1(9) | 56.5(12) | 5.0(8) | -1.7(8) | 0.5(7) |
O11 | 12.0(7) | 13.9(7) | 15.7(7) | 3.2(6) | 4.1(5) | -1.9(6) |
O13 | 9.0(7) | 27.1(9) | 15.7(7) | -1.9(6) | -1.0(5) | -0.8(6) |
O14 | 19.1(8) | 39.4(11) | 30.4(9) | -0.2(8) | 12.5(7) | 0.1(7) |
O15 | 15.1(7) | 15.3(8) | 16.7(7) | -1.7(6) | 5.4(6) | 2.4(6) |
O16 | 18.7(8) | 21.9(9) | 41.8(10) | -2.0(7) | 2.9(7) | 3.3(7) |
C48A | 8(2) | 25(3) | 41(4) | 1(3) | 2(2) | 3(2) |
O12A | 19(2) | 60(4) | 37(3) | 17(3) | -5.0(18) | 7(2) |
C48B | 21(3) | 70(5) | 72(5) | 32(4) | 1(3) | 10(3) |
O12B | 21.6(16) | 16.2(19) | 33(2) | 7.3(15) | 6.9(14) | 0.0(13) |
Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
---|---|---|---|---|---|---|
C1 | C2 | 1.556(3) | C33 | N5 | 1.459(3) | |
C1 | N1 | 1.474(3) | C34 | C35 | 1.534(3) | |
C2 | C3 | 1.540(3) | C34 | C36 | 1.533(3) | |
C2 | C4 | 1.529(3) | C34 | O9 | 1.389(2) | |
C2 | O1 | 1.393(2) | C37 | N5 | 1.486(3) | |
C5 | N1 | 1.484(3) | C38 | C39 | 1.502(4) | |
C6 | C7 | 1.507(4) | C38 | N5 | 1.478(3) | |
C6 | N1 | 1.477(3) | C39 | O10 | 1.427(3) | |
C7 | O2 | 1.422(3) | C40 | O10 | 1.415(3) | |
C8 | O2 | 1.408(3) | C41 | C42 | 1.548(3) | |
C9 | C10 | 1.547(3) | C41 | N6 | 1.489(3) | |
C9 | N2 | 1.488(3) | C42 | C43 | 1.532(3) | |
C10 | C11 | 1.525(3) | C42 | C44 | 1.536(3) | |
C10 | C12 | 1.552(3) | C42 | O11 | 1.396(2) | |
C10 | O3 | 1.389(2) | C45 | N6 | 1.461(4) | |
C13 | N2 | 1.483(3) | C46 | C47 | 1.529(4) | |
C14 | C15 | 1.530(3) | C46 | N6 | 1.471(4) | |
C14 | N2 | 1.447(3) | C47 | O12A | 1.207(5) | |
C15 | O4 | 1.392(3) | C47 | O12B | 1.238(5) | |
C16 | O4 | 1.414(3) | C49 | C50 | 1.549(3) | |
C17 | C18 | 1.552(3) | C49 | N7 | 1.476(3) | |
C17 | N3 | 1.482(3) | C50 | C51 | 1.528(4) | |
C18 | C19 | 1.536(3) | C50 | C52 | 1.537(4) | |
C18 | C20 | 1.544(3) | C50 | O13 | 1.394(3) | |
C18 | O5 | 1.394(2) | C53 | N7 | 1.477(3) | |
C21 | N3 | 1.483(3) | C54 | C55 | 1.508(3) | |
C22 | C23 | 1.516(4) | C54 | N7 | 1.469(3) | |
C22 | N3 | 1.456(3) | C55 | O14 | 1.415(3) | |
C23 | O6 | 1.392(3) | C56 | O14 | 1.413(3) | |
C24 | O6 | 1.424(4) | C57 | C58 | 1.557(3) | |
C25 | C26 | 1.555(3) | C57 | N8 | 1.478(3) | |
C25 | N4 | 1.479(3) | C58 | C59 | 1.543(3) | |
C26 | C27 | 1.548(3) | C58 | C60 | 1.538(3) | |
C26 | C28 | 1.538(4) | C58 | O15 | 1.388(2) | |
C26 | O7 | 1.389(2) | C61 | N8 | 1.477(3) | |
C29 | N4 | 1.476(3) | C62 | C63 | 1.507(3) | |
C30 | C31 | 1.515(4) | C62 | N8 | 1.479(3) | |
C30 | N4 | 1.469(3) | C63 | O16 | 1.427(3) | |
C31 | O8 | 1.420(3) | C64 | O16 | 1.409(3) | |
C32 | O8 | 1.412(3) | Li5 | Li6 | 2.535(5) | |
Li1 | Li2 | 2.532(5) | Li5 | Li7 | 2.521(5) | |
Li1 | Li3 | 2.528(5) | Li5 | Li8 | 2.529(5) | |
Li1 | Li4 | 2.542(5) | Li5 | N5 | 2.104(4) | |
Li1 | N1 | 2.099(4) | Li5 | O9 | 1.972(4) | |
Li1 | O1 | 1.989(4) | Li5 | O11 | 1.954(4) | |
Li1 | O5 | 1.923(4) | Li5 | O15 | 1.913(4) | |
Li1 | O7 | 1.911(4) | Li6 | Li7 | 2.507(5) | |
Li2 | Li3 | 2.518(5) | Li6 | Li8 | 2.521(5) | |
Li2 | Li4 | 2.536(5) | Li6 | N6 | 2.111(4) | |
Li2 | N2 | 2.117(4) | Li6 | O11 | 1.988(4) | |
Li2 | O1 | 1.900(4) | Li6 | O13 | 1.899(4) | |
Li2 | O3 | 1.986(4) | Li6 | O15 | 1.896(4) | |
Li2 | O5 | 1.910(4) | Li7 | Li8 | 2.535(5) | |
Li3 | Li4 | 2.534(5) | Li7 | N7 | 2.107(4) | |
Li3 | N3 | 2.113(4) | Li7 | O9 | 1.893(4) | |
Li3 | O3 | 1.917(4) | Li7 | O11 | 1.906(4) | |
Li3 | O5 | 1.972(4) | Li7 | O13 | 1.986(4) | |
Li3 | O7 | 1.908(4) | Li8 | N8 | 2.117(4) | |
Li4 | N4 | 2.112(4) | Li8 | O9 | 1.921(4) | |
Li4 | O1 | 1.910(4) | Li8 | O13 | 1.945(4) | |
Li4 | O3 | 1.934(4) | Li8 | O15 | 1.963(4) | |
Li4 | O7 | 1.983(4) | C48A | O12A | 1.876(9) | |
C33 | C34 | 1.564(3) | C48B | O12B | 1.599(7) |
Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
---|---|---|---|---|---|---|---|---|
N1 | C1 | C2 | 116.43(18) | C35 | C34 | C33 | 104.93(18) | |
C3 | C2 | C1 | 104.58(18) | C36 | C34 | C33 | 113.01(18) | |
C4 | C2 | C1 | 113.50(18) | C36 | C34 | C35 | 107.04(19) | |
C4 | C2 | C3 | 106.57(19) | O9 | C34 | C33 | 109.96(17) | |
O1 | C2 | C1 | 110.19(18) | O9 | C34 | C35 | 110.03(17) | |
O1 | C2 | C3 | 110.23(17) | O9 | C34 | C36 | 111.60(18) | |
O1 | C2 | C4 | 111.46(18) | N5 | C38 | C39 | 115.10(19) | |
N1 | C6 | C7 | 114.6(2) | O10 | C39 | C38 | 111.3(2) | |
O2 | C7 | C6 | 111.5(2) | N6 | C41 | C42 | 114.90(18) | |
N2 | C9 | C10 | 116.31(18) | C43 | C42 | C41 | 113.4(2) | |
C9 | C10 | C12 | 104.75(19) | C43 | C42 | C44 | 107.42(19) | |
C11 | C10 | C9 | 113.8(2) | C44 | C42 | C41 | 105.81(18) | |
C11 | C10 | C12 | 106.2(2) | O11 | C42 | C41 | 109.13(17) | |
O3 | C10 | C9 | 110.23(17) | O11 | C42 | C43 | 109.69(18) | |
O3 | C10 | C11 | 111.38(19) | O11 | C42 | C44 | 111.32(18) | |
O3 | C10 | C12 | 110.15(18) | N6 | C46 | C47 | 113.0(3) | |
N2 | C14 | C15 | 111.90(19) | O12A | C47 | C46 | 110.2(3) | |
O4 | C15 | C14 | 107.3(2) | O12B | C47 | C46 | 117.8(4) | |
N3 | C17 | C18 | 115.87(18) | N7 | C49 | C50 | 115.07(18) | |
C19 | C18 | C17 | 113.2(2) | C51 | C50 | C49 | 105.7(2) | |
C19 | C18 | C20 | 106.7(2) | C51 | C50 | C52 | 107.7(2) | |
C20 | C18 | C17 | 105.64(19) | C52 | C50 | C49 | 113.0(2) | |
O5 | C18 | C17 | 110.00(17) | O13 | C50 | C49 | 109.27(17) | |
O5 | C18 | C19 | 111.12(19) | O13 | C50 | C51 | 111.5(2) | |
O5 | C18 | C20 | 110.04(19) | O13 | C50 | C52 | 109.60(19) | |
N3 | C22 | C23 | 111.6(2) | N7 | C54 | C55 | 111.64(18) | |
O6 | C23 | C22 | 107.9(2) | O14 | C55 | C54 | 107.38(18) | |
N4 | C25 | C26 | 116.20(18) | N8 | C57 | C58 | 116.31(17) | |
C27 | C26 | C25 | 104.9(2) | C59 | C58 | C57 | 105.76(17) | |
C28 | C26 | C25 | 113.6(2) | C60 | C58 | C57 | 113.10(17) | |
C28 | C26 | C27 | 106.7(2) | C60 | C58 | C59 | 106.78(18) | |
O7 | C26 | C25 | 110.16(18) | O15 | C58 | C57 | 109.84(17) | |
O7 | C26 | C27 | 110.19(18) | O15 | C58 | C59 | 110.18(17) | |
O7 | C26 | C28 | 110.9(2) | O15 | C58 | C60 | 111.00(17) | |
N4 | C30 | C31 | 114.3(2) | N8 | C62 | C63 | 114.96(18) | |
O8 | C31 | C30 | 110.9(2) | O16 | C63 | C62 | 111.30(19) | |
Li2 | Li1 | Li4 | 59.97(13) | Li7 | Li5 | Li6 | 59.45(14) | |
Li3 | Li1 | Li2 | 59.69(14) | Li7 | Li5 | Li8 | 60.27(13) | |
Li3 | Li1 | Li4 | 59.97(14) | Li8 | Li5 | Li6 | 59.72(14) | |
N1 | Li1 | Li2 | 120.25(18) | N5 | Li5 | Li6 | 177.0(2) | |
N1 | Li1 | Li3 | 176.4(2) | N5 | Li5 | Li7 | 120.61(18) | |
N1 | Li1 | Li4 | 123.44(18) | N5 | Li5 | Li8 | 123.19(18) | |
O1 | Li1 | Li2 | 47.86(12) | O9 | Li5 | Li6 | 93.85(16) | |
O1 | Li1 | Li3 | 93.84(16) | O9 | Li5 | Li7 | 47.94(12) | |
O1 | Li1 | Li4 | 47.97(12) | O9 | Li5 | Li8 | 48.61(12) | |
O1 | Li1 | N1 | 88.25(16) | O9 | Li5 | N5 | 87.99(15) | |
O5 | Li1 | Li2 | 48.43(12) | O11 | Li5 | Li6 | 50.58(12) | |
O5 | Li1 | Li3 | 50.38(12) | O11 | Li5 | Li7 | 48.40(12) | |
O5 | Li1 | Li4 | 96.14(16) | O11 | Li5 | Li8 | 96.41(16) | |
O5 | Li1 | N1 | 126.49(18) | O11 | Li5 | N5 | 126.85(18) | |
O5 | Li1 | O1 | 95.66(16) | O11 | Li5 | O9 | 95.63(16) | |
O7 | Li1 | Li2 | 95.92(16) | O15 | Li5 | Li6 | 48.01(12) | |
O7 | Li1 | Li3 | 48.50(12) | O15 | Li5 | Li7 | 95.53(16) | |
O7 | Li1 | Li4 | 50.47(12) | O15 | Li5 | Li8 | 50.13(12) | |
O7 | Li1 | N1 | 134.11(19) | O15 | Li5 | N5 | 134.10(19) | |
O7 | Li1 | O1 | 98.15(16) | O15 | Li5 | O9 | 98.51(16) | |
O7 | Li1 | O5 | 98.19(17) | O15 | Li5 | O11 | 97.85(16) | |
Li1 | Li2 | Li4 | 60.21(13) | Li7 | Li6 | Li5 | 60.01(13) | |
Li3 | Li2 | Li1 | 60.06(14) | Li7 | Li6 | Li8 | 60.57(14) | |
Li3 | Li2 | Li4 | 60.18(14) | Li8 | Li6 | Li5 | 60.03(13) | |
N2 | Li2 | Li1 | 174.4(2) | N6 | Li6 | Li5 | 125.14(19) | |
N2 | Li2 | Li3 | 125.49(18) | N6 | Li6 | Li7 | 123.63(18) | |
N2 | Li2 | Li4 | 120.83(18) | N6 | Li6 | Li8 | 174.14(19) | |
O1 | Li2 | Li1 | 50.90(12) | O11 | Li6 | Li5 | 49.41(12) | |
O1 | Li2 | Li3 | 96.39(16) | O11 | Li6 | Li7 | 48.51(12) | |
O1 | Li2 | Li4 | 48.44(12) | O11 | Li6 | Li8 | 95.79(16) | |
O1 | Li2 | N2 | 124.95(19) | O11 | Li6 | N6 | 90.01(15) | |
O1 | Li2 | O3 | 96.52(16) | O13 | Li6 | Li5 | 97.30(17) | |
O1 | Li2 | O5 | 99.10(17) | O13 | Li6 | Li7 | 51.36(12) | |
O3 | Li2 | Li1 | 95.17(16) | O13 | Li6 | Li8 | 49.81(12) | |
O3 | Li2 | Li3 | 48.62(12) | O13 | Li6 | N6 | 128.4(2) | |
O3 | Li2 | Li4 | 48.80(12) | O13 | Li6 | O11 | 99.24(17) | |
O3 | Li2 | N2 | 88.99(15) | O15 | Li6 | Li5 | 48.56(12) | |
O5 | Li2 | Li1 | 48.86(12) | O15 | Li6 | Li7 | 96.42(16) | |
O5 | Li2 | Li3 | 50.63(12) | O15 | Li6 | Li8 | 50.37(12) | |
O5 | Li2 | Li4 | 96.67(16) | O15 | Li6 | N6 | 129.8(2) | |
O5 | Li2 | N2 | 134.18(19) | O15 | Li6 | O11 | 97.24(16) | |
O5 | Li2 | O3 | 98.78(17) | O15 | Li6 | O13 | 99.45(17) | |
Li1 | Li3 | Li4 | 60.30(14) | Li5 | Li7 | Li8 | 60.01(13) | |
Li2 | Li3 | Li1 | 60.25(14) | Li6 | Li7 | Li5 | 60.54(14) | |
Li2 | Li3 | Li4 | 60.27(14) | Li6 | Li7 | Li8 | 59.99(14) | |
N3 | Li3 | Li1 | 120.40(18) | N7 | Li7 | Li5 | 174.43(19) | |
N3 | Li3 | Li2 | 125.27(18) | N7 | Li7 | Li6 | 124.52(18) | |
N3 | Li3 | Li4 | 174.4(2) | N7 | Li7 | Li8 | 123.77(17) | |
O3 | Li3 | Li1 | 97.13(17) | O9 | Li7 | Li5 | 50.66(12) | |
O3 | Li3 | Li2 | 51.04(12) | O9 | Li7 | Li6 | 96.74(16) | |
O3 | Li3 | Li4 | 49.15(12) | O9 | Li7 | Li8 | 48.80(12) | |
O3 | Li3 | N3 | 134.18(19) | O9 | Li7 | N7 | 127.66(19) | |
O3 | Li3 | O5 | 99.07(17) | O9 | Li7 | O11 | 99.95(16) | |
O5 | Li3 | Li1 | 48.69(12) | O9 | Li7 | O13 | 97.18(16) | |
O5 | Li3 | Li2 | 48.50(12) | O11 | Li7 | Li5 | 50.06(12) | |
O5 | Li3 | Li4 | 95.16(16) | O11 | Li7 | Li6 | 51.37(12) | |
O5 | Li3 | N3 | 88.79(16) | O11 | Li7 | Li8 | 97.47(16) | |
O7 | Li3 | Li1 | 48.62(12) | O11 | Li7 | N7 | 130.03(19) | |
O7 | Li3 | Li2 | 96.47(17) | O11 | Li7 | O13 | 99.07(17) | |
O7 | Li3 | Li4 | 50.66(12) | O13 | Li7 | Li5 | 95.46(16) | |
O7 | Li3 | N3 | 124.9(2) | O13 | Li7 | Li6 | 48.32(12) | |
O7 | Li3 | O3 | 99.08(18) | O13 | Li7 | Li8 | 49.13(11) | |
O7 | Li3 | O5 | 96.64(16) | O13 | Li7 | N7 | 90.02(14) | |
Li2 | Li4 | Li1 | 59.82(13) | Li5 | Li8 | Li7 | 59.72(13) | |
Li3 | Li4 | Li1 | 59.72(14) | Li6 | Li8 | Li5 | 60.26(14) | |
Li3 | Li4 | Li2 | 59.56(14) | Li6 | Li8 | Li7 | 59.45(14) | |
N4 | Li4 | Li1 | 123.18(18) | N8 | Li8 | Li5 | 123.51(18) | |
N4 | Li4 | Li2 | 176.89(19) | N8 | Li8 | Li6 | 120.47(18) | |
N4 | Li4 | Li3 | 120.65(19) | N8 | Li8 | Li7 | 176.58(19) | |
O1 | Li4 | Li1 | 50.65(12) | O9 | Li8 | Li5 | 50.38(12) | |
O1 | Li4 | Li2 | 48.09(12) | O9 | Li8 | Li6 | 95.57(16) | |
O1 | Li4 | Li3 | 95.61(16) | O9 | Li8 | Li7 | 47.87(12) | |
O1 | Li4 | N4 | 134.0(2) | O9 | Li8 | N8 | 134.59(19) | |
O1 | Li4 | O3 | 97.94(17) | O9 | Li8 | O13 | 97.67(16) | |
O1 | Li4 | O7 | 98.39(16) | O9 | Li8 | O15 | 98.56(16) | |
O3 | Li4 | Li1 | 96.18(16) | O13 | Li8 | Li5 | 96.29(16) | |
O3 | Li4 | Li2 | 50.59(12) | O13 | Li8 | Li6 | 48.25(12) | |
O3 | Li4 | Li3 | 48.55(12) | O13 | Li8 | Li7 | 50.56(12) | |
O3 | Li4 | N4 | 126.86(19) | O13 | Li8 | N8 | 126.48(18) | |
O3 | Li4 | O7 | 95.95(17) | O13 | Li8 | O15 | 95.65(17) | |
O7 | Li4 | Li1 | 48.03(12) | O15 | Li8 | Li5 | 48.41(12) | |
O7 | Li4 | Li2 | 93.99(16) | O15 | Li8 | Li6 | 48.08(12) | |
O7 | Li4 | Li3 | 48.09(12) | O15 | Li8 | Li7 | 93.82(16) | |
O7 | Li4 | N4 | 88.00(15) | O15 | Li8 | N8 | 88.14(15) | |
C1 | N1 | C5 | 111.16(18) | C33 | N5 | C37 | 111.87(18) | |
C1 | N1 | C6 | 109.08(17) | C33 | N5 | C38 | 109.38(17) | |
C1 | N1 | Li1 | 98.63(16) | C33 | N5 | Li5 | 99.52(15) | |
C5 | N1 | Li1 | 104.02(16) | C37 | N5 | Li5 | 104.91(16) | |
C6 | N1 | C5 | 109.53(17) | C38 | N5 | C37 | 108.89(17) | |
C6 | N1 | Li1 | 123.81(18) | C38 | N5 | Li5 | 121.93(17) | |
C9 | N2 | Li2 | 97.46(15) | C41 | N6 | Li6 | 97.70(16) | |
C13 | N2 | C9 | 109.94(18) | C45 | N6 | C41 | 110.9(2) | |
C13 | N2 | Li2 | 110.73(17) | C45 | N6 | C46 | 110.2(3) | |
C14 | N2 | C9 | 109.26(17) | C45 | N6 | Li6 | 121.4(2) | |
C14 | N2 | C13 | 109.67(19) | C46 | N6 | C41 | 109.5(2) | |
C14 | N2 | Li2 | 118.99(17) | C46 | N6 | Li6 | 106.3(2) | |
C17 | N3 | C21 | 110.42(19) | C49 | N7 | C53 | 111.3(2) | |
C17 | N3 | Li3 | 97.65(16) | C49 | N7 | Li7 | 97.71(16) | |
C21 | N3 | Li3 | 110.36(18) | C53 | N7 | Li7 | 120.40(18) | |
C22 | N3 | C17 | 110.17(19) | C54 | N7 | C49 | 111.01(18) | |
C22 | N3 | C21 | 109.2(2) | C54 | N7 | C53 | 108.98(18) | |
C22 | N3 | Li3 | 118.42(18) | C54 | N7 | Li7 | 106.88(16) | |
C25 | N4 | Li4 | 98.43(16) | C57 | N8 | C62 | 108.57(16) | |
C29 | N4 | C25 | 111.49(19) | C57 | N8 | Li8 | 98.79(15) | |
C29 | N4 | Li4 | 105.47(16) | C61 | N8 | C57 | 111.45(18) | |
C30 | N4 | C25 | 108.67(18) | C61 | N8 | C62 | 109.31(16) | |
C30 | N4 | C29 | 109.61(17) | C61 | N8 | Li8 | 105.07(15) | |
C30 | N4 | Li4 | 122.63(18) | C62 | N8 | Li8 | 123.15(17) | |
C2 | O1 | Li1 | 111.92(16) | C34 | O9 | Li5 | 112.64(15) | |
C2 | O1 | Li2 | 138.63(17) | C34 | O9 | Li7 | 137.20(16) | |
C2 | O1 | Li4 | 135.87(17) | C34 | O9 | Li8 | 137.19(16) | |
Li2 | O1 | Li1 | 81.24(15) | Li7 | O9 | Li5 | 81.41(15) | |
Li2 | O1 | Li4 | 83.47(16) | Li7 | O9 | Li8 | 83.33(15) | |
Li4 | O1 | Li1 | 81.37(15) | Li8 | O9 | Li5 | 81.01(15) | |
C8 | O2 | C7 | 112.2(2) | C40 | O10 | C39 | 111.09(19) | |
C10 | O3 | Li2 | 110.88(16) | C42 | O11 | Li5 | 127.17(16) | |
C10 | O3 | Li3 | 143.10(17) | C42 | O11 | Li6 | 107.47(16) | |
C10 | O3 | Li4 | 133.24(17) | C42 | O11 | Li7 | 150.81(17) | |
Li3 | O3 | Li2 | 80.34(16) | Li5 | O11 | Li6 | 80.01(15) | |
Li3 | O3 | Li4 | 82.30(16) | Li7 | O11 | Li5 | 81.54(15) | |
Li4 | O3 | Li2 | 80.61(15) | Li7 | O11 | Li6 | 80.12(16) | |
C15 | O4 | C16 | 111.7(2) | C50 | O13 | Li6 | 151.38(18) | |
C18 | O5 | Li1 | 135.04(17) | C50 | O13 | Li7 | 107.45(16) | |
C18 | O5 | Li2 | 140.51(17) | C50 | O13 | Li8 | 126.14(18) | |
C18 | O5 | Li3 | 111.55(17) | Li6 | O13 | Li7 | 80.32(15) | |
Li1 | O5 | Li3 | 80.93(15) | Li6 | O13 | Li8 | 81.94(16) | |
Li2 | O5 | Li1 | 82.70(16) | Li8 | O13 | Li7 | 80.31(15) | |
Li2 | O5 | Li3 | 80.87(16) | C56 | O14 | C55 | 111.45(19) | |
C23 | O6 | C24 | 112.3(3) | C58 | O15 | Li5 | 138.32(16) | |
C26 | O7 | Li1 | 136.30(17) | C58 | O15 | Li6 | 135.63(16) | |
C26 | O7 | Li3 | 138.52(18) | C58 | O15 | Li8 | 113.07(16) | |
C26 | O7 | Li4 | 112.38(16) | Li5 | O15 | Li8 | 81.45(15) | |
Li1 | O7 | Li4 | 81.50(15) | Li6 | O15 | Li5 | 83.43(15) | |
Li3 | O7 | Li1 | 82.88(16) | Li6 | O15 | Li8 | 81.55(16) | |
Li3 | O7 | Li4 | 81.26(16) | C64 | O16 | C63 | 112.09(18) | |
C32 | O8 | C31 | 111.7(2) | C47 | O12A | C48A | 91.9(5) | |
N5 | C33 | C34 | 116.28(17) | C47 | O12B | C48B | 101.7(4) |
A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | C2 | O1 | Li1 | -16.4(2) | C41 | C42 | O11 | Li6 | -36.2(2) | |
C1 | C2 | O1 | Li2 | -118.4(2) | C41 | C42 | O11 | Li7 | 65.0(4) | |
C1 | C2 | O1 | Li4 | 84.2(3) | C42 | C41 | N6 | C45 | 90.2(3) | |
C2 | C1 | N1 | C5 | 69.0(2) | C42 | C41 | N6 | C46 | -148.0(2) | |
C2 | C1 | N1 | C6 | -170.16(18) | C42 | C41 | N6 | Li6 | -37.6(2) | |
C2 | C1 | N1 | Li1 | -39.8(2) | C43 | C42 | O11 | Li5 | -2.0(3) | |
C3 | C2 | O1 | Li1 | -131.28(19) | C43 | C42 | O11 | Li6 | 88.6(2) | |
C3 | C2 | O1 | Li2 | 126.7(2) | C43 | C42 | O11 | Li7 | -170.2(3) | |
C3 | C2 | O1 | Li4 | -30.8(3) | C44 | C42 | O11 | Li5 | 116.7(2) | |
C4 | C2 | O1 | Li1 | 110.6(2) | C44 | C42 | O11 | Li6 | -152.67(18) | |
C4 | C2 | O1 | Li2 | 8.6(3) | C44 | C42 | O11 | Li7 | -51.4(4) | |
C4 | C2 | O1 | Li4 | -148.9(2) | C46 | C47 | O12A | C48A | -152.7(4) | |
C6 | C7 | O2 | C8 | 179.0(2) | C46 | C47 | O12B | C48B | 145.3(5) | |
C7 | C6 | N1 | C1 | 169.30(19) | C47 | C46 | N6 | C41 | 169.8(3) | |
C7 | C6 | N1 | C5 | -68.8(3) | C47 | C46 | N6 | C45 | -68.0(4) | |
C7 | C6 | N1 | Li1 | 54.3(3) | C47 | C46 | N6 | Li6 | 65.2(4) | |
C9 | C10 | O3 | Li2 | 23.0(2) | C49 | C50 | O13 | Li6 | 66.9(4) | |
C9 | C10 | O3 | Li3 | -79.1(3) | C49 | C50 | O13 | Li7 | -35.2(2) | |
C9 | C10 | O3 | Li4 | 119.8(2) | C49 | C50 | O13 | Li8 | -125.8(2) | |
C10 | C9 | N2 | C13 | -75.7(2) | C50 | C49 | N7 | C53 | 88.9(3) | |
C10 | C9 | N2 | C14 | 163.9(2) | C50 | C49 | N7 | C54 | -149.5(2) | |
C10 | C9 | N2 | Li2 | 39.6(2) | C50 | C49 | N7 | Li7 | -38.1(2) | |
C11 | C10 | O3 | Li2 | -104.4(2) | C51 | C50 | O13 | Li6 | -49.6(4) | |
C11 | C10 | O3 | Li3 | 153.5(3) | C51 | C50 | O13 | Li7 | -151.6(2) | |
C11 | C10 | O3 | Li4 | -7.6(3) | C51 | C50 | O13 | Li8 | 117.7(2) | |
C12 | C10 | O3 | Li2 | 138.1(2) | C52 | C50 | O13 | Li6 | -168.8(3) | |
C12 | C10 | O3 | Li3 | 36.0(4) | C52 | C50 | O13 | Li7 | 89.2(2) | |
C12 | C10 | O3 | Li4 | -125.1(2) | C52 | C50 | O13 | Li8 | -1.4(3) | |
C14 | C15 | O4 | C16 | 177.5(2) | C54 | C55 | O14 | C56 | 177.2(2) | |
C15 | C14 | N2 | C9 | -166.9(2) | C55 | C54 | N7 | C49 | 166.8(2) | |
C15 | C14 | N2 | C13 | 72.5(3) | C55 | C54 | N7 | C53 | -70.2(2) | |
C15 | C14 | N2 | Li2 | -56.3(3) | C55 | C54 | N7 | Li7 | 61.3(2) | |
C17 | C18 | O5 | Li1 | 119.4(2) | C57 | C58 | O15 | Li5 | -84.4(3) | |
C17 | C18 | O5 | Li2 | -81.7(3) | C57 | C58 | O15 | Li6 | 121.1(2) | |
C17 | C18 | O5 | Li3 | 20.5(2) | C57 | C58 | O15 | Li8 | 19.2(2) | |
C18 | C17 | N3 | C21 | -74.6(2) | C58 | C57 | N8 | C61 | -72.3(2) | |
C18 | C17 | N3 | C22 | 164.7(2) | C58 | C57 | N8 | C62 | 167.21(17) | |
C18 | C17 | N3 | Li3 | 40.5(2) | C58 | C57 | N8 | Li8 | 37.7(2) | |
C19 | C18 | O5 | Li1 | -6.7(3) | C59 | C58 | O15 | Li5 | 31.7(3) | |
C19 | C18 | O5 | Li2 | 152.2(2) | C59 | C58 | O15 | Li6 | -122.8(2) | |
C19 | C18 | O5 | Li3 | -105.6(2) | C59 | C58 | O15 | Li8 | 135.29(19) | |
C20 | C18 | O5 | Li1 | -124.6(2) | C60 | C58 | O15 | Li5 | 149.7(2) | |
C20 | C18 | O5 | Li2 | 34.3(3) | C60 | C58 | O15 | Li6 | -4.7(3) | |
C20 | C18 | O5 | Li3 | 136.5(2) | C60 | C58 | O15 | Li8 | -106.6(2) | |
C22 | C23 | O6 | C24 | -175.8(3) | C62 | C63 | O16 | C64 | -179.5(2) | |
C23 | C22 | N3 | C17 | -160.2(2) | C63 | C62 | N8 | C57 | -167.22(18) | |
C23 | C22 | N3 | C21 | 78.3(3) | C63 | C62 | N8 | C61 | 71.0(2) | |
C23 | C22 | N3 | Li3 | -49.1(3) | C63 | C62 | N8 | Li8 | -52.9(3) | |
C25 | C26 | O7 | Li1 | 84.1(3) | Li5 | Li6 | O13 | C50 | -150.4(3) | |
C25 | C26 | O7 | Li3 | -120.0(3) | Li5 | Li6 | O13 | Li7 | -41.61(15) | |
C25 | C26 | O7 | Li4 | -17.4(2) | Li5 | Li6 | O13 | Li8 | 39.86(16) | |
C26 | C25 | N4 | C29 | 70.6(2) | Li5 | Li6 | O15 | C58 | 163.2(3) | |
C26 | C25 | N4 | C30 | -168.47(19) | Li5 | Li6 | O15 | Li8 | -82.29(15) | |
C26 | C25 | N4 | Li4 | -39.8(2) | Li5 | Li7 | O9 | C34 | -114.2(2) | |
C27 | C26 | O7 | Li1 | -31.2(3) | Li5 | Li7 | O9 | Li8 | 81.87(15) | |
C27 | C26 | O7 | Li3 | 124.7(3) | Li6 | Li7 | O9 | C34 | -156.7(2) | |
C27 | C26 | O7 | Li4 | -132.7(2) | Li6 | Li7 | O9 | Li5 | -42.49(15) | |
C28 | C26 | O7 | Li1 | -149.2(2) | Li6 | Li7 | O9 | Li8 | 39.38(16) | |
C28 | C26 | O7 | Li3 | 6.8(3) | Li7 | Li6 | O13 | C50 | -108.8(4) | |
C28 | C26 | O7 | Li4 | 109.3(2) | Li7 | Li6 | O13 | Li8 | 81.47(15) | |
C30 | C31 | O8 | C32 | 179.4(2) | Li7 | Li6 | O15 | C58 | -157.2(2) | |
C31 | C30 | N4 | C25 | 167.07(19) | Li7 | Li6 | O15 | Li5 | 39.62(16) | |
C31 | C30 | N4 | C29 | -70.9(2) | Li7 | Li6 | O15 | Li8 | -42.67(16) | |
C31 | C30 | N4 | Li4 | 53.5(3) | Li8 | Li6 | O13 | C50 | 169.7(4) | |
Li1 | Li2 | O1 | C2 | 113.4(3) | Li8 | Li6 | O13 | Li7 | -81.47(15) | |
Li1 | Li2 | O1 | Li4 | -82.23(15) | Li8 | Li6 | O15 | C58 | -114.5(2) | |
Li3 | Li2 | O1 | C2 | 155.8(2) | Li8 | Li6 | O15 | Li5 | 82.29(15) | |
Li3 | Li2 | O1 | Li1 | 42.42(16) | Li8 | Li7 | O9 | C34 | 163.9(3) | |
Li3 | Li2 | O1 | Li4 | -39.81(16) | Li8 | Li7 | O9 | Li5 | -81.87(15) | |
Li4 | Li2 | O1 | C2 | -164.4(3) | N5 | C33 | C34 | C35 | -158.82(19) | |
Li4 | Li2 | O1 | Li1 | 82.23(15) | N5 | C33 | C34 | C36 | 84.9(2) | |
N1 | C1 | C2 | C3 | 159.55(19) | N5 | C33 | C34 | O9 | -40.5(2) | |
N1 | C1 | C2 | C4 | -84.7(2) | N5 | C38 | C39 | O10 | -87.7(2) | |
N1 | C1 | C2 | O1 | 41.1(2) | N6 | C41 | C42 | C43 | -68.4(3) | |
N1 | C6 | C7 | O2 | 87.7(2) | N6 | C41 | C42 | C44 | 174.1(2) | |
N2 | C9 | C10 | C11 | 80.0(3) | N6 | C41 | C42 | O11 | 54.2(3) | |
N2 | C9 | C10 | C12 | -164.5(2) | N6 | C46 | C47 | O12A | 151.2(5) | |
N2 | C9 | C10 | O3 | -46.0(3) | N6 | C46 | C47 | O12B | 97.7(4) | |
N2 | C14 | C15 | O4 | 173.5(2) | N6 | Li6 | O13 | C50 | -3.1(5) | |
N2 | Li2 | O1 | C2 | -61.9(3) | N6 | Li6 | O13 | Li7 | 105.7(2) | |
N2 | Li2 | O1 | Li1 | -175.3(2) | N6 | Li6 | O13 | Li8 | -172.8(2) | |
N2 | Li2 | O1 | Li4 | 102.5(2) | N6 | Li6 | O15 | C58 | 57.9(4) | |
N3 | C17 | C18 | C19 | 80.1(2) | N6 | Li6 | O15 | Li5 | -105.3(3) | |
N3 | C17 | C18 | C20 | -163.5(2) | N6 | Li6 | O15 | Li8 | 172.4(3) | |
N3 | C17 | C18 | O5 | -44.8(3) | N7 | C49 | C50 | C51 | 174.0(2) | |
N3 | C22 | C23 | O6 | -174.1(2) | N7 | C49 | C50 | C52 | -68.4(3) | |
N4 | C25 | C26 | C27 | 160.4(2) | N7 | C49 | C50 | O13 | 53.9(3) | |
N4 | C25 | C26 | C28 | -83.3(3) | N7 | C54 | C55 | O14 | -177.73(19) | |
N4 | C25 | C26 | O7 | 41.8(3) | N7 | Li7 | O9 | C34 | 59.0(3) | |
N4 | C30 | C31 | O8 | 90.2(2) | N7 | Li7 | O9 | Li5 | 173.2(2) | |
O3 | Li2 | O1 | C2 | -155.3(2) | N7 | Li7 | O9 | Li8 | -104.9(2) | |
O3 | Li2 | O1 | Li1 | 91.37(16) | N8 | C57 | C58 | C59 | -160.29(17) | |
O3 | Li2 | O1 | Li4 | 9.14(16) | N8 | C57 | C58 | C60 | 83.2(2) | |
O5 | Li2 | O1 | C2 | 104.7(2) | N8 | C57 | C58 | O15 | -41.4(2) | |
O5 | Li2 | O1 | Li1 | -8.64(16) | N8 | C62 | C63 | O16 | -85.3(2) | |
O5 | Li2 | O1 | Li4 | -90.87(17) | O11 | Li6 | O13 | C50 | -100.5(3) | |
C33 | C34 | O9 | Li5 | 17.8(2) | O11 | Li6 | O13 | Li7 | 8.32(15) | |
C33 | C34 | O9 | Li7 | 120.0(2) | O11 | Li6 | O13 | Li8 | 89.79(16) | |
C33 | C34 | O9 | Li8 | -83.8(3) | O11 | Li6 | O15 | C58 | 153.96(19) | |
C34 | C33 | N5 | C37 | -72.5(2) | O11 | Li6 | O15 | Li5 | -9.25(16) | |
C34 | C33 | N5 | C38 | 166.73(18) | O11 | Li6 | O15 | Li8 | -91.54(17) | |
C34 | C33 | N5 | Li5 | 37.9(2) | O11 | Li7 | O9 | C34 | -104.8(2) | |
C35 | C34 | O9 | Li5 | 132.89(19) | O11 | Li7 | O9 | Li5 | 9.38(16) | |
C35 | C34 | O9 | Li7 | -124.9(2) | O11 | Li7 | O9 | Li8 | 91.25(17) | |
C35 | C34 | O9 | Li8 | 31.3(3) | O13 | Li6 | O15 | C58 | -105.4(2) | |
C36 | C34 | O9 | Li5 | -108.4(2) | O13 | Li6 | O15 | Li5 | 91.43(17) | |
C36 | C34 | O9 | Li7 | -6.2(3) | O13 | Li6 | O15 | Li8 | 9.14(16) | |
C36 | C34 | O9 | Li8 | 149.9(2) | O13 | Li7 | O9 | C34 | 154.61(19) | |
C38 | C39 | O10 | C40 | -175.4(2) | O13 | Li7 | O9 | Li5 | -91.19(16) | |
C39 | C38 | N5 | C33 | -169.35(19) | O13 | Li7 | O9 | Li8 | -9.32(16) | |
C39 | C38 | N5 | C37 | 68.1(2) | O15 | Li6 | O13 | C50 | 160.5(3) | |
C39 | C38 | N5 | Li5 | -54.1(3) | O15 | Li6 | O13 | Li7 | -90.68(17) | |
C41 | C42 | O11 | Li5 | -126.8(2) | O15 | Li6 | O13 | Li8 | -9.21(16) |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
H1A | 10755 | 8224 | 8622 | 29 |
H1B | 10108 | 7795 | 8695 | 29 |
H3A | 9341 | 9169 | 8074 | 44 |
H3B | 9825 | 9065 | 8703 | 44 |
H3C | 9281 | 8515 | 8536 | 44 |
H4A | 10771 | 8789 | 7241 | 45 |
H4B | 10774 | 9190 | 7939 | 45 |
H4C | 10233 | 9349 | 7375 | 45 |
H5A | 11148 | 7830 | 7235 | 41 |
H5B | 11563 | 7215 | 7531 | 41 |
H5C | 11567 | 7921 | 7914 | 41 |
H6A | 10596 | 6843 | 8889 | 34 |
H6B | 11317 | 7125 | 8836 | 34 |
H7A | 11102 | 5899 | 8663 | 38 |
H7B | 10922 | 6126 | 7910 | 38 |
H8A | 11811 | 5497 | 7529 | 75 |
H8B | 12013 | 5293 | 8283 | 75 |
H8C | 12523 | 5662 | 7813 | 75 |
H9A | 9043 | 8197 | 5085 | 30 |
H9B | 8659 | 8878 | 5208 | 30 |
H11A | 7654 | 8347 | 6506 | 61 |
H11B | 7815 | 8946 | 6000 | 61 |
H11C | 8253 | 8834 | 6663 | 61 |
H12A | 8259 | 7420 | 5174 | 58 |
H12B | 7752 | 8026 | 5142 | 58 |
H12C | 7694 | 7465 | 5713 | 58 |
H13A | 9047 | 9717 | 5830 | 51 |
H13B | 9721 | 9683 | 6238 | 51 |
H13C | 9095 | 9319 | 6529 | 51 |
H14A | 9799 | 9361 | 4970 | 35 |
H14B | 9988 | 8585 | 4922 | 35 |
H15A | 10617 | 9549 | 5792 | 36 |
H15B | 10775 | 8761 | 5829 | 36 |
H16A | 11952 | 9443 | 4820 | 72 |
H16B | 11861 | 9005 | 5487 | 72 |
H16C | 11662 | 9781 | 5480 | 72 |
H17A | 9866 | 6788 | 5056 | 30 |
H17B | 10265 | 6108 | 5144 | 30 |
H19A | 11279 | 6565 | 6507 | 56 |
H19B | 11137 | 6012 | 5940 | 56 |
H19C | 10694 | 6047 | 6592 | 56 |
H20A | 10633 | 7585 | 5227 | 54 |
H20B | 11159 | 7001 | 5163 | 54 |
H20C | 11204 | 7518 | 5778 | 54 |
H21A | 9920 | 5237 | 5738 | 54 |
H21B | 9238 | 5224 | 6105 | 54 |
H21C | 9843 | 5596 | 6453 | 54 |
H22A | 9097 | 5569 | 4905 | 43 |
H22B | 8951 | 6353 | 4823 | 43 |
H23A | 8309 | 5526 | 5787 | 46 |
H23B | 8135 | 6296 | 5630 | 46 |
H24A | 6957 | 5499 | 4717 | 115 |
H24B | 7088 | 6028 | 5309 | 115 |
H24C | 7201 | 5245 | 5442 | 115 |
H25A | 8172 | 6546 | 8534 | 34 |
H25B | 8820 | 6969 | 8650 | 34 |
H27A | 9589 | 5640 | 7958 | 63 |
H27B | 9094 | 5672 | 8568 | 63 |
H27C | 9631 | 6243 | 8488 | 63 |
H28A | 8143 | 6084 | 7105 | 60 |
H28B | 8136 | 5628 | 7768 | 60 |
H28C | 8675 | 5509 | 7212 | 60 |
H29A | 7744 | 7008 | 7186 | 41 |
H29B | 7359 | 7633 | 7486 | 41 |
H29C | 7335 | 6921 | 7856 | 41 |
H30A | 8355 | 7898 | 8886 | 35 |
H30B | 7623 | 7651 | 8797 | 35 |
H31A | 7900 | 8883 | 8694 | 38 |
H31B | 8034 | 8681 | 7929 | 38 |
H32A | 7142 | 9353 | 7567 | 74 |
H32B | 7037 | 9557 | 8336 | 74 |
H32C | 6453 | 9239 | 7903 | 74 |
H33A | 6175 | 1951 | 6330 | 29 |
H33B | 6792 | 1491 | 6205 | 29 |
H35A | 5295 | 1301 | 6144 | 44 |
H35B | 5804 | 706 | 6260 | 44 |
H35C | 5302 | 677 | 5639 | 44 |
H36A | 6173 | 483 | 4899 | 48 |
H36B | 6728 | 564 | 5465 | 48 |
H36C | 6743 | 1015 | 4800 | 48 |
H37A | 7628 | 1818 | 5547 | 39 |
H37B | 7631 | 2531 | 5178 | 39 |
H37C | 7212 | 1927 | 4868 | 39 |
H38A | 7383 | 2572 | 6489 | 33 |
H38B | 6672 | 2878 | 6546 | 33 |
H39A | 7033 | 3616 | 5600 | 33 |
H39B | 7212 | 3807 | 6363 | 33 |
H40A | 7974 | 4247 | 5282 | 52 |
H40B | 8661 | 4052 | 5611 | 52 |
H40C | 8117 | 4392 | 6062 | 52 |
H41A | 6359 | 3772 | 2816 | 31 |
H41B | 5988 | 3074 | 2734 | 31 |
H43A | 6534 | 3838 | 4372 | 53 |
H43B | 7060 | 3997 | 3811 | 53 |
H43C | 7200 | 3428 | 4362 | 53 |
H44A | 7381 | 2536 | 3573 | 39 |
H44B | 7346 | 3091 | 2992 | 39 |
H44C | 6910 | 2430 | 2934 | 39 |
H45A | 5947 | 4497 | 3811 | 104 |
H45B | 5206 | 4652 | 3621 | 104 |
H45C | 5746 | 4689 | 3054 | 104 |
H46A | 4971 | 3201 | 2642 | 67 |
H46B | 5089 | 3955 | 2401 | 67 |
H47 | 4191 | 3838 | 3509 | 121 |
H47A | 4069 | 3566 | 3307 | 121 |
H49A | 4588 | 1110 | 2853 | 38 |
H49B | 4963 | 1801 | 2750 | 38 |
H51A | 3618 | 2382 | 3582 | 83 |
H51B | 3617 | 1805 | 3022 | 83 |
H51C | 4062 | 2455 | 2934 | 83 |
H52A | 4478 | 1081 | 4409 | 66 |
H52B | 3929 | 914 | 3855 | 66 |
H52C | 3815 | 1496 | 4395 | 66 |
H53A | 5229 | 174 | 3124 | 57 |
H53B | 5007 | 409 | 3855 | 57 |
H53C | 5753 | 250 | 3722 | 57 |
H54A | 5973 | 1625 | 2625 | 30 |
H54B | 5852 | 850 | 2454 | 30 |
H55A | 6731 | 1307 | 3487 | 29 |
H55B | 6623 | 534 | 3287 | 29 |
H56A | 8006 | 954 | 2445 | 56 |
H56B | 7732 | 507 | 3045 | 56 |
H56C | 7836 | 1295 | 3149 | 56 |
H57A | 4917 | 2972 | 6330 | 25 |
H57B | 4296 | 3432 | 6202 | 25 |
H59A | 5792 | 3647 | 6130 | 38 |
H59B | 5275 | 4233 | 6234 | 38 |
H59C | 5751 | 4256 | 5608 | 38 |
H60A | 4856 | 4394 | 4845 | 39 |
H60B | 4332 | 4350 | 5428 | 39 |
H60C | 4277 | 3863 | 4790 | 39 |
H61A | 3408 | 2381 | 5200 | 34 |
H61B | 3824 | 2967 | 4869 | 34 |
H61C | 3441 | 3104 | 5548 | 34 |
H62A | 3698 | 2357 | 6495 | 29 |
H62B | 4416 | 2069 | 6575 | 29 |
H63A | 4066 | 1275 | 5665 | 31 |
H63B | 3875 | 1123 | 6427 | 31 |
H64A | 3149 | 653 | 5280 | 51 |
H64B | 2448 | 847 | 5548 | 51 |
H64C | 2967 | 504 | 6045 | 51 |
H48A | 3514 | 5078 | 3024 | 37 |
H48B | 3686 | 4582 | 3634 | 37 |
H48C | 3051 | 4456 | 3178 | 37 |
H48D | 3267 | 4169 | 2363 | 81 |
H48E | 3124 | 4729 | 2918 | 81 |
H48F | 3223 | 3963 | 3139 | 81 |
Atom | Occupancy | Atom | Occupancy | Atom | Occupancy | ||
---|---|---|---|---|---|---|---|
H47 | 0.455(7) | H47A | 0.545(7) | C48A | 0.455(7) | ||
H48A | 0.455(7) | H48B | 0.455(7) | H48C | 0.455(7) | ||
O12A | 0.455(7) | C48B | 0.545(7) | H48D | 0.545(7) | ||
H48E | 0.545(7) | H48F | 0.545(7) | O12B | 0.545(7) |
Experimental
Single crystals of C64H143Li8N8O16 [mo_B0542_0ma] were []. A suitable crystal was selected and [] on a Bruker D8 VENTURE area detector diffractometer. The crystal was kept at 100.02 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 [mo_B0542_0ma]
Crystal Data for C64H143Li8N8O16 (M =1336.38 g/mol): monoclinic, space group P21/c (no. 14), a = 20.6642(12) Å, b = 19.9484(14) Å, c = 19.8692(11) Å, β = 91.024(2)°, V = 8189.1(9) Å3, Z = 4, T = 100.02 K, μ(MoKα) = 0.074 mm-1, Dcalc = 1.084 g/cm3, 77683 reflections measured (4.518° ≤ 2Θ ≤ 54°), 17852 unique (Rint = 0.0600, Rsigma = 0.0540) which were used in all calculations. The final R1 was 0.0681 (I > 2σ(I)) and wR2 was 0.1814 (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. Others
Sof(H47A)=Sof(C48B)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(O12B)=1-FVAR(1)
Sof(H47)=Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(O12A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
C1(H1A,H1B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C14(H14A,H14B), C15(H15A,
H15B), C17(H17A,H17B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B),
C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C38(H38A,H38B), C39(H39A,H39B),
C41(H41A,H41B), C46(H46A,H46B), C49(H49A,H49B), C54(H54A,H54B), C55(H55A,
H55B), C57(H57A,H57B), C62(H62A,H62B), C63(H63A,H63B)
3.b Aromatic/amide H refined with riding coordinates:
C47(H47), C47(H47A)
3.c Idealised Me refined as rotating group:
C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C11(H11A,
H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C),
C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C24(H24A,H24B,
H24C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,
H32B,H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
H45C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C56(H56A,
H56B,H56C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
C64(H64A,H64B,H64C), C48A(H48A,H48B,H48C), C48B(H48D,H48E,H48F)
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.