mo_B0525_0m

Table 1 Crystal data and structure refinement for mo_B0525_0m.
Identification code mo_B0525_0m
Empirical formula C49H108Li8N4O11
Formula weight 1003.73
Temperature/K 100.0
Crystal system monoclinic
Space group P21/c
a/Å 11.323(7)
b/Å 31.44(2)
c/Å 21.554(13)
α/° 90
β/° 93.006(10)
γ/° 90
Volume/Å3 7662(9)
Z 4
ρcalcg/cm3 0.870
μ/mm‑1 0.058
F(000) 2206.0
Crystal size/mm3 ? × ? × ?
Radiation MoKα (λ = 0.71073)
2Θ range for data collection/° 4.324 to 44.998
Index ranges -12 ≤ h ≤ 12, -33 ≤ k ≤ 33, -23 ≤ l ≤ 23
Reflections collected 40584
Independent reflections 9932 [Rint = 0.2988, Rsigma = 0.2627]
Data/restraints/parameters 9932/0/307
Goodness-of-fit on F2 1.606
Final R indexes [I>=2σ (I)] R1 = 0.2321, wR2 = 0.5288
Final R indexes [all data] R1 = 0.3778, wR2 = 0.5829
Largest diff. peak/hole / e Å-3 1.27/-0.58

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for mo_B0525_0m. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
O51810(8)6807(3)1365(4)59(3)
C173889(12)6716(4)56(6)50(4)
O112738(7)5084(2)1219(4)43(2)
N4403(9)4749(3)1239(5)42(3)
N23601(9)6999(3)596(5)50(3)
N35018(9)5525(3)1707(5)45(3)
O63760(7)6097(2)726(4)41(2)
O84661(7)6462(3)1963(4)46(2)
C254496(12)6130(4)2405(6)50(4)
O75257(8)4621(3)1930(4)60(3)
O9553(8)5532(3)1950(4)61(3)
C28-556(11)5077(4)1219(6)47(4)
C16875(14)6757(5)1825(8)79(5)
O44205(9)7906(3)66(5)82(3)
O25764(12)8129(4)1634(6)109(4)
C263178(11)5998(4)2357(6)53(4)
C35817(14)8227(5)3757(7)74(5)
O16437(9)8174(3)3192(5)77(3)
C216050(11)5263(4)1516(6)50(4)
C183453(11)6253(4)126(6)46(4)
C151831(14)7231(5)1117(7)65(4)
C372804(11)4319(4)1046(6)46(4)
C245270(13)5739(4)2314(7)61(4)
N17844(12)7862(5)2276(7)89(4)
O36546(8)7098(3)2323(4)61(3)
C30-207(15)5582(6)2459(8)88(6)
C142433(11)7220(4)511(6)47(4)
Li43390(20)6541(7)1309(11)52(6)
C437529(12)6718(4)647(6)53(4)
C204045(12)5982(4)-374(6)58(4)
C363030(11)4829(4)175(6)46(4)
C32-221(15)4194(6)1962(8)82(5)
C393160(15)7505(6)3081(8)84(5)
C352418(10)4755(4)788(6)37(3)
C235471(14)4214(5)2261(7)74(5)
C341076(10)4783(4)656(6)43(4)
C402157(19)7813(7)3126(11)127(8)
C226354(13)4868(5)1929(7)66(5)
C64710(20)8399(8)1443(11)145(9)
C31-122(12)4321(4)1329(6)54(4)
C87523(15)7077(5)2671(8)71(5)
C192105(11)6213(4)-3(6)52(4)
C125075(12)7573(4)263(6)53(4)
C27708(14)8257(5)3274(7)73(5)
C78453(16)7483(5)2462(9)94(6)
C18214(19)8267(7)2653(10)122(7)
C384020(13)7605(5)2569(7)73(5)
C114593(11)7299(4)762(6)46(4)
C448606(13)6636(5)258(7)67(5)
C426984(11)6351(4)985(6)48(4)
C411410(30)7670(10)3688(14)200(13)
C29-20(14)5518(5)1359(7)75(5)
C274791(13)6302(5)3051(7)72(5)
C462703(14)4794(5)2688(7)68(5)
Li24930(20)7017(9)2421(13)74(8)
C471990(20)4903(8)3211(12)159(10)
O10-970(14)4415(5)2266(8)141(5)
C47767(17)7963(6)1611(9)106(6)
C481880(30)4575(9)3832(13)170(10)
C459059(16)7037(5)-27(8)94(6)
C107350(15)7141(6)3381(8)91(6)
Li16000(30)7701(10)2435(15)90(9)
Li81680(20)5033(7)1902(11)55(6)
Li63644(19)5559(7)1057(10)44(6)
Li55260(20)6096(7)1194(11)50(6)
Li36330(20)6635(7)1808(11)56(7)
C56840(20)8269(7)1395(11)133(8)
Li73870(20)4997(7)1916(11)56(6)
C134692(18)8179(7)-448(10)120(7)
C98308(14)6671(5)2600(8)75(5)
C49990(30)4775(12)4300(18)256(17)
C33-1290(30)4200(10)2896(15)200(13)
CNT254527357241150
C1A57766363149750
C1B27575019189750

 

Table 3 Bond Lengths for mo_B0525_0m.
AtomAtomLength/Å AtomAtomLength/Å
O5C161.495(17) C18Li42.71(3)
O5C151.439(15) C18C201.551(18)
O5Li41.98(2) C18C191.541(17)
C17N21.516(16) C15C141.505(18)
C17C181.547(17) C37C351.534(16)
O11C351.425(13) N1C71.43(2)
O11Li81.95(3) N1C11.56(2)
O11Li61.85(2) N1C41.47(2)
O11Li71.94(2) N1Li12.19(3)
N4C281.497(15) O3C81.306(16)
N4C341.507(15) O3Li21.87(3)
N4C311.486(15) O3Li12.01(3)
N4Li82.17(2) O3Li31.84(3)
N2C141.496(15) Li4Li23.25(4)
N2Li42.13(2) Li4Li63.15(3)
N2C111.495(15) Li4Li52.56(3)
N3C211.505(15) Li4Li33.46(3)
N3C241.484(16) C43C441.539(18)
N3Li62.04(2) C43C421.512(17)
N3Li52.13(2) C36C351.540(16)
N3Li72.17(3) C32C311.432(19)
O6C181.411(14) C32O101.301(19)
O6Li41.94(2) C39C401.50(2)
O6Li61.84(2) C39C381.54(2)
O6Li51.93(2) C35C341.534(16)
O8C251.432(14) C35Li82.73(3)
O8Li41.98(2) C40C411.58(3)
O8Li22.02(3) C8C71.73(2)
O8Li52.16(2) C8C101.57(2)
O8Li32.01(3) C8Li12.64(3)
C25C261.547(18) C8Li32.64(3)
C25C241.529(18) C8C91.57(2)
C25C271.516(18) C12C111.504(17)
C25Li52.79(3) C2C11.48(2)
O7C231.476(16) C38CNT21.847(15)
O7C221.466(15) C44C451.50(2)
O7Li71.97(2) C42C1A1.802(12)
O9C301.438(17) C46C471.46(3)
O9C291.398(16) C46C1B1.850(15)
O9Li82.03(2) Li2Li12.47(4)
C28C291.538(18) Li2Li32.43(4)
O4C121.485(15) C47C481.70(3)
O4C131.53(2) O10C331.58(3)
O2C61.51(2) C4C51.48(3)
O2Li12.19(3) C48C491.59(4)
O2C51.41(2) Li8Li63.38(3)
C3O11.446(16) Li8Li72.48(3)
O1C21.464(17) Li6Li52.49(3)
O1Li12.25(3) Li6Li72.56(3)
C21C221.554(18) Li5Li32.44(3)
C21Li72.78(3)    

 

Table 4 Bond Angles for mo_B0525_0m.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
C16O5Li4131.9(11) C34C35Li878.4(8)
C15O5C16111.6(11) N4C34C35112.4(10)
C15O5Li4109.6(11) C39C40C41107.7(19)
N2C17C18113.3(10) O7C22C21105.3(11)
C35O11Li8106.7(10) C32C31N4115.4(12)
C35O11Li6125.8(10) O3C8C7108.8(13)
C35O11Li7122.5(9) O3C8C10114.2(13)
Li8O11Li779.1(10) O3C8Li147.7(10)
Li6O11Li8125.1(10) O3C8Li340.0(8)
Li6O11Li784.8(10) O3C8C9117.0(13)
C28N4Li8101.2(9) C7C8Li178.6(11)
C34N4C28109.0(9) C7C8Li3120.1(11)
C34N4Li899.8(9) C10C8C7105.6(13)
C31N4C28109.4(9) C10C8Li188.8(12)
C31N4C34113.4(10) C10C8Li3132.2(12)
C31N4Li8122.9(10) C10C8C9107.5(13)
C17N2Li4101.2(9) Li3C8Li187.1(10)
C14N2C17113.7(10) C9C8C7102.6(12)
C14N2Li4105.6(10) C9C8Li1162.3(13)
C11N2C17111.5(10) C9C8Li376.9(10)
C11N2C14112.7(10) O4C12C11110.3(11)
C11N2Li4111.4(10) O1C2C1108.6(14)
C21N3Li6114.6(10) N1C7C8113.5(14)
C21N3Li5101.4(9) C2C1N1110.4(16)
C21N3Li796.8(9) C39C38CNT2129.8(12)
C24N3C21111.9(10) N2C11C12119.1(11)
C24N3Li6133.3(10) C43C44C45112.3(13)
C24N3Li593.1(10) C43C42C1A128.3(9)
C24N3Li7104.6(10) O9C29C28111.5(12)
Li6N3Li573.4(9) C47C46C1B131.9(15)
Li6N3Li774.8(9) O8Li2Li435.1(6)
Li5N3Li7147.7(10) O8Li2Li1145.0(16)
C18O6Li4107.1(9) O8Li2Li352.7(9)
C18O6Li6130.8(10) O3Li2O8100.7(13)
C18O6Li5130.5(10) O3Li2Li4118.0(13)
Li6O6Li4112.9(10) O3Li2Li153.1(10)
Li6O6Li582.8(10) O3Li2Li348.4(9)
Li5O6Li483.0(10) Li1Li2Li4130.8(13)
C25O8Li4116.8(10) Li3Li2Li473.4(10)
C25O8Li2109.0(11) Li3Li2Li195.8(13)
C25O8Li5100.3(9) C46C47C48122(2)
C25O8Li3117.6(10) C32O10C33113.1(18)
Li4O8Li576.4(9) N1C4C5116.9(18)
Li4O8Li3120.3(10) C49C48C47110(2)
Li2O8Li4109.0(11) O2Li1O1100.3(13)
Li2O8Li5142.4(11) O2Li1N179.2(12)
Li2O8Li374.3(11) O2Li1C8131.1(15)
Li3O8Li571.5(9) O2Li1Li2119.1(15)
O8C25C26108.0(10) O1Li1C8103.6(12)
O8C25C24113.9(11) O1Li1Li2132.5(16)
O8C25C27108.7(11) N1Li1O177.6(11)
O8C25Li549.4(7) N1Li1C865.4(10)
C26C25Li5105.8(9) N1Li1Li2132.1(16)
C24C25C26109.5(11) O3Li1O2120.6(16)
C24C25Li569.0(9) O3Li1O1130.8(16)
C27C25C26108.8(12) O3Li1N184.1(12)
C27C25C24107.8(11) O3Li1C828.7(6)
C27C25Li5144.0(11) O3Li1Li248.1(10)
C23O7Li7129.8(11) Li2Li1C870.8(11)
C22O7C23110.1(10) O11Li8N487.2(10)
C22O7Li7110.8(10) O11Li8O9112.7(12)
C30O9Li8121.9(11) O11Li8C3530.0(5)
C29O9C30115.5(12) O11Li8Li626.7(6)
C29O9Li8101.2(11) O11Li8Li750.3(8)
N4C28C29109.7(11) N4Li8C3560.9(7)
C12O4C13110.1(11) N4Li8Li6106.3(9)
C6O2Li1128.5(15) N4Li8Li7128.4(12)
C5O2C6114.2(16) O9Li8N487.1(9)
C5O2Li1114.0(15) O9Li8C35120.9(11)
C3O1C2113.4(11) O9Li8Li694.8(9)
C3O1Li1126.1(12) O9Li8Li7131.8(12)
C2O1Li1112.5(12) C35Li8Li656.1(6)
N3C21C22115.6(11) Li7Li8C3569.2(9)
N3C21Li750.7(7) Li7Li8Li649.0(8)
C22C21Li775.9(9) O11Li6N3103.8(10)
C17C18Li478.5(9) O11Li6O6149.6(13)
O6C18C17110.5(10) O11Li6Li4134.4(11)
O6C18Li443.1(7) O11Li6Li828.2(6)
O6C18C20110.6(10) O11Li6Li5158.7(13)
O6C18C19109.3(10) O11Li6Li749.1(8)
C20C18C17107.2(11) N3Li6Li490.3(8)
C20C18Li4150.4(10) N3Li6Li896.0(9)
C19C18C17112.2(11) N3Li6Li555.0(8)
C19C18Li496.9(9) N3Li6Li754.9(8)
C19C18C20106.9(10) O6Li6N3104.2(10)
O5C15C14108.5(11) O6Li6Li434.5(6)
N3C24C25113.1(11) O6Li6Li8136.1(11)
C7N1C1115.1(14) O6Li6Li550.0(8)
C7N1Li1102.3(13) O6Li6Li7154.9(12)
C1N1Li1109.8(14) Li4Li6Li8108.5(8)
C4N1C7117.4(15) Li5Li6Li452.4(8)
C4N1C1109.5(15) Li5Li6Li8140.0(10)
C4N1Li1101.2(14) Li5Li6Li7109.7(11)
C8O3Li2137.0(13) Li7Li6Li4123.9(10)
C8O3Li1103.7(13) Li7Li6Li846.9(8)
C8O3Li3112.8(12) N3Li5O889.8(9)
Li2O3Li178.9(13) N3Li5C2559.6(7)
Li3O3Li281.9(12) N3Li5Li4106.4(11)
Li3O3Li1141.9(13) N3Li5Li651.6(7)
C15C14N2110.0(11) N3Li5Li3112.1(11)
O5Li4N284.0(9) O6Li5N398.1(10)
O5Li4O8129.4(13) O6Li5O895.6(10)
O5Li4C18105.5(10) O6Li5C25100.5(10)
O5Li4Li2102.2(10) O6Li5Li448.7(7)
O5Li4Li6121.0(10) O6Li5Li647.2(7)
O5Li4Li5171.4(13) O6Li5Li3133.0(12)
O5Li4Li3143.3(11) O8Li5C2530.3(4)
N2Li4C1862.5(7) O8Li5Li448.6(7)
N2Li4Li298.3(9) O8Li5Li6101.3(10)
N2Li4Li6121.6(10) O8Li5Li351.5(8)
N2Li4Li5100.0(11) Li4Li5C2565.9(8)
N2Li4Li391.3(9) Li6Li5C2582.9(9)
O6Li4O5124.7(12) Li6Li5Li477.2(9)
O6Li4N289.0(10) Li3Li5C2568.6(8)
O6Li4O8101.3(11) Li3Li5Li487.6(10)
O6Li4C1829.8(5) Li3Li5Li6151.2(13)
O6Li4Li2133.0(11) O8Li3Li429.6(6)
O6Li4Li632.6(6) O8Li3C8118.5(11)
O6Li4Li548.3(8) O8Li3Li253.0(9)
O6Li4Li391.4(9) O8Li3Li557.0(8)
O8Li4N2119.6(12) O3Li3O8102.2(12)
O8Li4C18125.0(11) O3Li3Li4110.5(11)
O8Li4Li236.0(7) O3Li3C827.2(5)
O8Li4Li685.9(9) O3Li3Li249.6(9)
O8Li4Li554.9(8) O3Li3Li5157.8(14)
O8Li4Li330.2(6) C8Li3Li4135.5(10)
C18Li4Li2143.8(10) Li2Li3Li464.3(9)
C18Li4Li660.2(7) Li2Li3C871.5(10)
C18Li4Li3104.4(9) Li2Li3Li5108.5(12)
Li2Li4Li342.4(7) Li5Li3Li447.7(8)
Li6Li4Li2121.8(9) Li5Li3C8166.6(12)
Li6Li4Li392.4(8) O2C5C4107.0(18)
Li5Li4C1870.3(8) O11Li7N396.4(10)
Li5Li4Li284.8(9) O11Li7C21106.2(10)
Li5Li4Li650.5(7) O11Li7Li850.6(8)
Li5Li4Li344.7(7) O11Li7Li646.2(7)
C44C43C42119.3(11) N3Li7C2132.5(5)
O10C32C31114.7(16) N3Li7Li8124.9(12)
C40C39C38115.2(16) N3Li7Li650.3(7)
O11C35C37110.7(9) O7Li7O11126.3(13)
O11C35C36109.8(10) O7Li7N388.7(10)
O11C35C34107.1(9) O7Li7C2157.7(7)
O11C35Li843.2(7) O7Li7Li8145.5(13)
C37C35C36108.3(10) O7Li7Li6118.5(12)
C37C35Li893.4(9) Li8Li7C21152.2(12)
C36C35Li8151.4(10) Li8Li7Li684.2(10)
C34C35C37112.3(10) Li6Li7C2168.1(8)
C34C35C36108.6(10)     

 

Table 5 Torsion Angles for mo_B0525_0m.
ABCDAngle/˚ ABCDAngle/˚
O5C15C14N2-51.7(14) Li2O3Li3Li422.1(12)
C17N2C14C15141.1(11) Li2O3Li3C8-137.9(14)
C17N2C11C1252.7(15) Li2O3Li3Li512(4)
O11C35C34N4-57.0(12) O10C32C31N467.1(19)
N4C28C29O9-60.6(16) C4N1C7C8-106.0(17)
N2C17C18O6-46.8(14) C4N1C1C2149.9(16)
N2C17C18Li4-17.5(10) C10C8C7N1-88.6(17)
N2C17C18C20-167.5(10) Li1O2C5C420(2)
N2C17C18C1975.4(14) Li1O1C2C138.7(18)
N3C21C22O755.5(14) Li1N1C7C83.7(18)
O8C25C24N3-62.3(15) Li1N1C1C240(2)
C28N4C34C35136.3(10) Li1N1C4C551(2)
C28N4C31C32-88.9(14) Li1O3C8C7-53.8(16)
C16O5C15C14-159.1(11) Li1O3C8C1063.8(16)
O4C12C11N270.7(15) Li1O3C8Li3-168.6(16)
C26C25C24N358.8(15) Li1O3C8C9-169.3(14)
C3O1C2C1-170.4(14) Li1O3Li2O8154.3(15)
O1C2C1N1-51.4(19) Li1O3Li2Li4121.7(15)
C21N3C24C25157.5(11) Li1O3Li2Li3146.9(13)
C18C17N2C14-90.3(13) Li1O3Li3O8-68(2)
C18C17N2Li422.5(13) Li1O3Li3Li4-38(2)
C18C17N2C11141.0(11) Li1O3Li3C8162(2)
C18O6Li6O11-54(3) Li1O3Li3Li2-60(2)
C18O6Li6N3149.2(11) Li1O3Li3Li5-48(5)
C18O6Li6Li4-141.7(16) Li1C8C7N1-3.1(15)
C18O6Li6Li8-96.2(17) Li8O11C35C37-72.0(12)
C18O6Li6Li5139.0(14) Li8O11C35C36168.4(10)
C18O6Li6Li7180(2) Li8O11C35C3450.7(12)
C37C35C34N464.7(13) Li8O11Li6N376.5(14)
C24N3C21C2266.6(14) Li8O11Li6O6-80(3)
C24N3C21Li7108.7(12) Li8O11Li6Li4-28(2)
N1C4C5O2-50(2) Li8O11Li6Li571(4)
O3C8C7N134.4(19) Li8O11Li6Li772.7(13)
C30O9C29C28-79.5(16) Li8N4C28C2929.0(13)
C14N2C11C12-76.5(14) Li8N4C34C3530.8(12)
Li4O5C15C1446.0(14) Li8N4C31C3229.2(18)
Li4N2C14C1531.0(13) Li8O9C29C2854.2(14)
Li4N2C11C12165.0(11) Li8C35C34N4-24.2(10)
Li4O6C18C1744.7(13) Li6O11C35C37124.6(12)
Li4O6C18C20163.3(11) Li6O11C35C365.0(15)
Li4O6C18C19-79.2(12) Li6O11C35C34-112.7(12)
Li4O6Li6O1188(3) Li6O11C35Li8-163.4(14)
Li4O6Li6N3-69.1(13) Li6N3C21C22-118.5(12)
Li4O6Li6Li845.6(18) Li6N3C21Li7-76.4(10)
Li4O6Li6Li5-79.2(11) Li6N3C24C25-16.1(19)
Li4O6Li6Li7-38(3) Li6O6C18C17-171.9(12)
Li4O8C25C26-15.6(14) Li6O6C18Li4143.4(16)
Li4O8C25C24106.2(13) Li6O6C18C20-53.3(17)
Li4O8C25C27-133.5(12) Li6O6C18C1964.1(16)
Li4O8C25Li579.9(11) Li5N3C21C22164.7(11)
C36C35C34N4-175.5(10) Li5N3C21Li7-153.2(11)
C35O11Li6N3-123.0(11) Li5N3C24C2553.9(13)
C35O11Li6O680(3) Li5O6C18C17-50.7(16)
C35O11Li6Li4132.6(13) Li5O6C18Li4-95.4(14)
C35O11Li6Li8160.4(17) Li5O6C18C2067.9(15)
C35O11Li6Li5-128(3) Li5O6C18C19-174.6(11)
C35O11Li6Li7-126.8(12) Li5O6Li6O11167(3)
C23O7C22C21174.5(11) Li5O6Li6N310.2(11)
C34N4C28C29-75.6(13) Li5O6Li6Li479.2(11)
C34N4C31C32149.2(12) Li5O6Li6Li8124.8(15)
C40C39C38CNT2171.6(14) Li5O6Li6Li741(3)
C6O2C5C4-178.3(17) Li5O8C25C26-95.6(11)
C31N4C28C29160.0(11) Li5O8C25C2426.3(13)
C31N4C34C35-101.6(12) Li5O8C25C27146.5(11)
C31C32O10C33165.6(17) Li5C25C24N3-41.2(10)
C8O3Li2O8-107.5(17) Li3O8C25C26-169.9(11)
C8O3Li2Li4-140.1(15) Li3O8C25C24-48.0(15)
C8O3Li2Li198.2(19) Li3O8C25C2772.2(14)
C8O3Li2Li3-115.0(18) Li3O8C25Li5-74.4(11)
C8O3Li3O8130.4(12) Li3O3C8C7114.8(13)
C8O3Li3Li4160.0(11) Li3O3C8C10-127.6(14)
C8O3Li3Li2137.9(14) Li3O3C8Li1168.6(16)
C8O3Li3Li5150(3) Li3O3C8C9-0.8(18)
C7N1C1C2-75(2) Li3O3Li2O87.4(12)
C7N1C4C5161.0(17) Li3O3Li2Li4-25.2(13)
C1N1C7C8122.8(16) Li3O3Li2Li1-146.9(13)
C1N1C4C5-65(2) Li3C8C7N176.8(17)
C38C39C40C41-177.8(18) Li7O11C35C3715.5(15)
C11N2C14C15-90.9(13) Li7O11C35C36-104.1(13)
C44C43C42C1A176.7(11) Li7O11C35C34138.2(11)
C42C43C44C45-178.0(13) Li7O11C35Li887.5(13)
C27C25C24N3176.9(11) Li7O11Li6N33.8(11)
C46C47C48C49-177(2) Li7O11Li6O6-153(3)
Li2O8C25C26108.3(12) Li7O11Li6Li4-100.6(15)
Li2O8C25C24-129.8(12) Li7O11Li6Li8-72.7(13)
Li2O8C25C27-9.6(15) Li7O11Li6Li5-1(3)
Li2O8C25Li5-156.1(12) Li7N3C21C22-42.1(13)
Li2O3C8C7-142.0(16) Li7N3C24C25-98.8(12)
Li2O3C8C10-24(2) Li7O7C22C21-35.3(14)
Li2O3C8Li1-88.2(19) Li7C21C22O723.2(9)
Li2O3C8Li3103(2) C13O4C12C11-179.2(12)
Li2O3C8C9102(2) C9C8C7N1158.9(14)
Li2O3Li3O8-7.5(12) C1BC46C47C48165.4(16)

 

Table 6 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for mo_B0525_0m.
AtomxyzU(eq)
H17A475667131659
H17B35236837-33259
H28A-11405007153057
H28B-970507880357
H16A94669872131118
H16B97364822036118
H16C9367691608118
H26A26876239247379
H26B30535759263879
H26C29575912192979
H3A638382124116112
H3B522980003786112
H3C541885033750112
H21A67575448151760
H21B58835164108460
H15A22667423141478
H15B10147340104978
H37A36624318113470
H37B2592409874070
H37C24044263143070
H24A61115825234573
H24B51435533265273
H30A-55858672444133
H30B25555462852133
H30C-83753682427133
H14A2553751336257
H14B1926706719657
H43A6901684536963
H43B7760693696263
H20A39936133-77287
H20B36395708-41987
H20C48785935-24687
H36A27665101-769
H36B28254598-11569
H36C3889483625869
H32A-4613891196998
H32B5684216218098
H39A282672183005100
H39B361474983486100
H23A605540472046112
H23B472940552270112
H23C577142722688112
H34A883505845051
H34B821455236751
H40A165778122735153
H40B246781043197153
H22A69944700175480
H22B66084957235680
H6A432982871057218
H6B496286931376218
H6C413983941771218
H31A-9214317111965
H31B3654108112165
H19A1697633634578
H19B18915912-4778
H19C18706365-38678
H12A5821770842164
H12B52537394-9964
H2A80948031353187
H2B78478533348787
H7A901075482819112
H7B892573832117112
H1A908782822702146
H1B792985242424146
H38A41977912261787
H38B35387578217587
H11A5257712994856
H11B43267490109256
H44A83846431-7780
H44B9246650652580
H42A76486217122958
H42B6742614465658
H41A91674253563301
H41B90179053808301
H41C194475914041301
H29A5535588104390
H29B-6555735133490
H27A563663693096107
H27B459660883361107
H27C433065613115107
H46A25484487261881
H46B35294812286081
H47A117849553038191
H47B229451783375191
H4A763676941378127
H4B854280771498127
H48A158642933690205
H48B266645364046205
H45A84947133-357140
H45B98256980-202140
H45C91537257293140
H10A691374063443136
H10B812571573605136
H10C690469013539136
H5A703485591549160
H5B67678277935160
H13A49577994-780180
H13B53608348-278180
H13C40708370-616180
H9A796064322817113
H9B910767262780113
H9C835066012158113
H49A104050864284384
H49B120146784723384
H49C18046864180384
H33A-215341692904299
H33B-100643783245299
H33C-92039192930299

 

Table 7 Atomic Occupancy for mo_B0525_0m.
AtomOccupancy AtomOccupancy AtomOccupancy
CNT20 C1A0 C1B0

Experimental

Single crystals of C49H108Li8N4O11 [mo_B0525_0m] were []. A suitable crystal was selected and [] on a Bruker D8 VENTURE area detector 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.

  1. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.
  2. Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H. (2015). Acta Cryst. A71, 59-75.
  3. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Crystal structure determination of [mo_B0525_0m]

Crystal Data for C49H108Li8N4O11 (=1003.73 g/mol): monoclinic, space group P21/c (no. 14), a = 11.323(7) Å, b = 31.44(2) Å, c = 21.554(13) Å, β = 93.006(10)°, = 7662(9) Å3, Z = 4, T = 100.0 K, μ(MoKα) = 0.058 mm-1, Dcalc = 0.870 g/cm3, 40584 reflections measured (4.324° ≤ 2Θ ≤ 44.998°), 9932 unique (Rint = 0.2988, Rsigma = 0.2627) which were used in all calculations. The final R1 was 0.2321 (I > 2σ(I)) and wR2 was 0.5829 (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
Fixed Sof: CNT2(0.00001) C1A(0.00001) C1B(0.00001)
Fixed Uiso: CNT2(0.05) C1A(0.05) C1B(0.05)
Fixed X: CNT2(0.54519) C1A(0.577649) C1B(0.275729)
Fixed Y: CNT2(0.73566) C1A(0.63634) C1B(0.50189)
Fixed Z: CNT2(0.2411) C1A(0.14969) C1B(0.18968)
3.a Secondary CH2 refined with riding coordinates:
C17(H17A,H17B), C28(H28A,H28B), C21(H21A,H21B), C15(H15A,H15B), C24(H24A,
H24B), C14(H14A,H14B), C43(H43A,H43B), C32(H32A,H32B), C39(H39A,H39B),
C34(H34A,H34B), C40(H40A,H40B), C22(H22A,H22B), C31(H31A,H31B), C12(H12A,H12B),
C2(H2A,H2B), C7(H7A,H7B), C1(H1A,H1B), C38(H38A,H38B), C11(H11A,H11B),
C44(H44A,H44B), C42(H42A,H42B), C29(H29A,H29B), C46(H46A,H46B), C47(H47A,H47B),
C4(H4A,H4B), C48(H48A,H48B), C5(H5A,H5B)
3.b Idealised Me refined as rotating group:
C16(H16A,H16B,H16C), C26(H26A,H26B,H26C), C3(H3A,H3B,H3C), C37(H37A,H37B,
H37C), C30(H30A,H30B,H30C), C20(H20A,H20B,H20C), C36(H36A,H36B,H36C), C23(H23A,
H23B,H23C), C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C41(H41A,H41B,H41C),
C27(H27A,H27B,H27C), C45(H45A,H45B,H45C), C10(H10A,H10B,H10C), C13(H13A,H13B,
H13C), C9(H9A,H9B,H9C), C49(H49A,H49B,H49C), C33(H33A,H33B,H33C)

This report has been created with Olex2, compiled on 2018.04.18 svn.r3501 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.