cu_b0089_0m

Table 1 Crystal data and structure refinement for cu_b0089_0m.
Identification code cu_b0089_0m
Empirical formula C16H39Li4N3O3
Formula weight 349.26
Temperature/K 100.0
Crystal system monoclinic
Space group P21/n
a/Å 10.8656(4)
b/Å 10.9386(5)
c/Å 19.3571(8)
α/° 90
β/° 102.672(2)
γ/° 90
Volume/Å3 2244.64(16)
Z 4
ρcalcg/cm3 1.034
μ/mm‑1 0.520
F(000) 768.0
Crystal size/mm3 0.35 × 0.22 × 0.22
Radiation CuKα (λ = 1.54178)
2Θ range for data collection/° 8.624 to 137.996
Index ranges -13 ≤ h ≤ 11, -13 ≤ k ≤ 13, -23 ≤ l ≤ 23
Reflections collected 35901
Independent reflections 4026 [Rint = 0.0521, Rsigma = 0.0235]
Data/restraints/parameters 4026/0/280
Goodness-of-fit on F2 1.995
Final R indexes [I>=2σ (I)] R1 = 0.1116, wR2 = 0.3920
Final R indexes [all data] R1 = 0.1182, wR2 = 0.4055
Largest diff. peak/hole / e Å-3 1.23/-0.48

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for cu_b0089_0m. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
O15058.5(19)4235.3(18)6009.5(10)27.0(6)
O25367.0(19)6745.2(16)5483.4(11)27.8(6)
O33014.8(17)5254.3(17)4876.3(11)25.9(6)
N12944(2)2571(2)5880.9(15)30.9(7)
N23693(2)7008(2)6434.2(14)32.8(7)
N31830(2)4586(2)3452.4(13)29.8(7)
C16941(3)1546(3)5831(2)32.9(8)
C28281(3)1096(3)5857.7(19)34.3(8)
C38608(3)-179(3)6158(3)48.5(11)
C49957(3)-594(3)6181(3)50.7(11)
C54867(3)3598(3)6614.7(16)34.0(8)
C63493(3)3264(3)6555.9(19)40.4(9)
C73489(4)1353(4)5947(2)52.4(11)
C81583(3)2525(4)5803(2)51.4(11)
C95393(3)7833(3)5886(2)37.3(8)
C131697(3)5411(3)4636.0(17)31.3(8)
C141159(3)4520(3)4050(2)39.2(8)
C151592(4)5733(4)3092(2)55.1(11)
C161428(4)3554(4)2974(2)54.2(11)
Li16073(4)3225(4)5427(3)23.7(10)
Li26355(5)5351(4)5939(3)29.0(11)
Li36273(5)6345(4)4786(3)30.4(11)
Li44060(5)5713(5)5736(3)30.1(11)
C10A4154(6)8049(4)6115(3)35.4(13)
C11A2402(6)7129(6)6491(4)54.8(18)
C12A4452(7)6778(6)7178(3)45.6(16)
C10B4882(13)7736(12)6469(7)48(3)
C11B3413(19)6820(13)7091(7)67(5)
C12B2643(12)7782(11)5951(7)49(3)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for cu_b0089_0m. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
O133.3(12)27.6(11)21.8(11)6.1(8)9.9(8)8.6(8)
O228.0(12)16.8(10)36.4(12)-1.9(8)1.9(9)-0.4(7)
O318.3(11)24.7(11)35.1(12)6.5(8)6.4(9)4.4(7)
N123.5(14)28.9(13)43.5(15)11.7(11)14.2(11)-3.4(9)
N233.3(15)38.0(15)30.3(14)-10.9(10)13.8(11)4.5(10)
N324.8(14)33.4(14)26.7(13)-3.0(10)-4.5(10)-1.3(9)
C130.3(17)26.3(15)44.4(19)13.1(13)13.1(14)9.7(11)
C228.1(16)24.9(15)52(2)9.7(13)14.8(14)4.2(11)
C335.0(19)33.0(18)81(3)20.9(17)20.7(18)11.7(13)
C435(2)31.2(17)88(3)9.6(18)17.6(19)9.3(14)
C538.1(18)38.5(17)27.3(16)8.9(12)11.4(13)3.7(12)
C645(2)41.9(19)39.9(18)8.9(14)20.4(16)2.1(14)
C755(2)40(2)65(3)8.7(17)20(2)-1.3(15)
C830.3(19)58(2)70(3)13.9(19)18.9(18)-2.5(15)
C936.0(18)27.3(15)50(2)-11.7(13)12.2(15)-4.3(12)
C1325.2(16)34.8(16)36.1(17)1.8(12)11.2(13)3.9(11)
C1428.0(17)41.4(17)45.6(19)0.1(14)2.3(14)-3.4(13)
C1558(3)56(2)47(2)11.0(18)3.7(18)10.7(18)
C1657(2)57(2)43(2)-14.1(17)-0.6(17)-10.8(18)
Li123(2)20(2)28(2)4.0(17)4.4(18)2.4(16)
Li223(2)29(2)34(3)2.7(19)4(2)-3.6(17)
Li330(3)29(2)36(3)3(2)17(2)0.3(19)
Li438(3)29(2)23(2)-1.9(18)4(2)4.1(19)
C10A39(3)31(2)34(3)-5.2(19)3(2)6.6(19)
C11A43(3)60(4)68(4)-17(3)25(3)10(3)
C12A58(4)47(3)30(3)-7(2)6(3)-2(3)
C10B52(8)46(6)48(7)-29(6)14(6)-10(5)
C11B114(16)55(8)42(7)-9(5)40(9)18(8)
C12B56(7)41(6)55(7)-9(5)23(6)9(5)

 

Table 4 Bond Lengths for cu_b0089_0m.
AtomAtomLength/Å AtomAtomLength/Å
O1C51.417(3) N2C11B1.386(12)
O1Li12.062(5) N2C12B1.557(13)
O1Li21.891(5) N3C141.498(4)
O1Li311.972(6) N3C151.431(5)
O1Li41.953(5) N3C161.465(5)
O2C91.419(4) N3Li212.065(6)
O2Li112.085(5) C1C21.527(4)
O2Li21.960(5) C1Li12.133(5)
O2Li31.888(5) C2C31.523(4)
O2Li41.959(6) C3C41.526(5)
O3C131.416(4) C5C61.517(5)
O3Li112.086(5) C6Li312.700(6)
O3Li211.968(5) C9C10A1.525(6)
O3Li311.965(5) C9C10B1.367(12)
O3Li41.867(6) C13C141.512(5)
N1C61.515(5) Li1Li22.520(7)
N1C71.452(5) Li1Li312.536(7)
N1C81.454(4) Li1Li412.511(7)
N1Li312.069(5) Li2Li32.466(7)
N2Li42.056(5) Li2Li313.436(7)
N2C10A1.437(6) Li2Li413.381(7)
N2C11A1.437(6) Li2Li42.469(7)
N2C12A1.515(6) Li3Li43.403(7)
N2C10B1.507(12) Li3Li412.461(7)

11-X,1-Y,1-Z

 

Table 5 Bond Angles for cu_b0089_0m.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
C5O1Li1112.4(2) O31Li2Li4127.34(13)
C5O1Li2128.6(3) N31Li2C13160.89(16)
C5O1Li31105.8(2) N31Li2C14133.40(13)
C5O1Li4117.2(2) N31Li2Li1105.9(2)
Li2O1Li179.1(2) N31Li2Li3110.0(2)
Li2O1Li31125.6(2) N31Li2Li31148.8(2)
Li2O1Li479.9(2) N31Li2Li41117.9(2)
Li31O1Li177.8(2) N31Li2Li4152.9(3)
Li4O1Li1128.9(2) C131Li2Li31108.52(19)
Li4O1Li3177.7(2) C131Li2Li4157.04(15)
C9O2Li11111.8(2) C141Li2C13132.33(11)
C9O2Li2117.6(3) C141Li2Li31140.5(2)
C9O2Li3129.5(2) C141Li2Li4187.03(18)
C9O2Li4105.9(2) Li1Li2C13166.17(17)
Li2O2Li11128.9(2) Li1Li2C14194.9(2)
Li3O2Li1179.1(2) Li1Li2Li3147.37(15)
Li3O2Li279.7(2) Li1Li2Li4147.65(16)
Li3O2Li4124.4(2) Li3Li2C13169.08(18)
Li4O2Li1176.7(2) Li3Li2C14179.72(19)
Li4O2Li278.1(2) Li3Li2Li194.2(2)
C13O3Li11108.6(2) Li3Li2Li3190.4(2)
C13O3Li21106.4(2) Li3Li2Li4146.61(17)
C13O3Li31120.9(2) Li3Li2Li487.2(2)
C13O3Li4129.4(2) Li4Li2C131146.2(3)
Li21O3Li1176.82(19) Li4Li2C141165.1(3)
Li31O3Li11128.8(2) Li4Li2Li193.1(2)
Li31O3Li2177.6(2) Li41Li2Li3159.87(15)
Li4O3Li1178.7(2) Li4Li2Li3145.72(16)
Li4O3Li21123.7(2) Li4Li2Li4189.1(2)
Li4O3Li3179.9(2) O11Li3N1191.6(2)
C6N1Li3196.5(2) O11Li3C5130.05(12)
C7N1C6107.9(3) O11Li3Li1152.66(17)
C7N1C8111.3(3) O11Li3Li2116.1(2)
C7N1Li31111.4(2) O11Li3Li2126.60(12)
C8N1C6107.8(3) O11Li3Li482.69(18)
C8N1Li31120.2(3) O11Li3Li4150.82(18)
C10AN2Li497.3(3) O2Li3O11103.0(2)
C10AN2C11A113.4(4) O2Li3O31101.4(2)
C10AN2C12A111.8(4) O2Li3N11131.6(3)
C11AN2Li4116.6(3) O2Li3C51120.8(2)
C11AN2C12A106.2(4) O2Li3Li1153.87(17)
C12AN2Li4111.5(3) O2Li3Li251.44(18)
C10BN2Li496.1(4) O2Li3Li2184.30(19)
C10BN2C12B104.3(8) O2Li3Li41117.0(3)
C11BN2Li4127.9(6) O2Li3Li428.36(13)
C11BN2C10B113.3(10) O31Li3O1198.1(2)
C11BN2C12B110.6(9) O31Li3N11122.1(2)
C12BN2Li4101.7(5) O31Li3C51114.3(2)
C14N3Li2197.3(2) O31Li3Li11121.9(2)
C15N3C14110.7(3) O31Li3Li251.23(17)
C15N3C16111.7(3) O31Li3Li2183.49(19)
C15N3Li21107.3(3) O31Li3Li4148.29(17)
C16N3C14108.9(3) O31Li3Li485.01(17)
C16N3Li21120.1(3) N11Li3C5161.62(17)
C2C1Li1129.2(2) N11Li3Li11109.1(2)
C3C2C1116.6(3) N11Li3Li21118.2(2)
C2C3C4115.2(3) N11Li3Li2151.6(3)
O1C5C6112.2(3) N11Li3Li41108.1(2)
N1C6C5112.3(2) N11Li3Li4152.9(2)
N1C6Li3149.59(16) C51Li3Li2156.63(15)
C5C6Li3174.64(19) C51Li3Li4108.79(19)
O2C9C10A112.1(3) Li11Li3C5167.17(18)
C10BC9O2115.2(5) Li11Li3Li2147.00(16)
O3C13C14111.4(2) Li11Li3Li447.29(15)
N3C14C13112.0(3) Li2Li3C51146.0(2)
O1Li1O2193.5(2) Li2Li3Li1193.7(2)
O1Li1O3194.04(19) Li2Li3Li2189.6(2)
O1Li1C1120.5(2) Li2Li3Li446.45(16)
O1Li1Li247.47(15) Li41Li3C5167.53(19)
O1Li1Li3149.50(17) Li41Li3Li1192.9(2)
O1Li1Li41108.0(2) Li41Li3Li2145.91(17)
O21Li1O3193.7(2) Li4Li3Li2159.26(14)
O21Li1C1120.8(2) Li41Li3Li286.7(2)
O21Li1Li2108.8(2) Li41Li3Li488.78(19)
O21Li1Li3146.99(16) O1Li4O298.9(2)
O21Li1Li4149.39(17) O1Li4N2124.6(3)
O31Li1C1126.2(2) O1Li4Li11123.0(2)
O31Li1Li249.49(15) O1Li4Li2185.65(19)
O31Li1Li31109.2(2) O1Li4Li248.95(17)
O31Li1Li4146.79(16) O1Li4Li3151.52(18)
C1Li1Li2130.2(3) O1Li4Li384.16(19)
C1Li1Li31124.6(2) O2Li4N291.3(2)
C1Li1Li41131.4(2) O2Li4Li1153.92(17)
Li2Li1Li3185.6(2) O2Li4Li250.95(17)
Li41Li1Li284.5(2) O2Li4Li2184.85(19)
Li41Li1Li3184.8(2) O2Li4Li327.24(13)
O1Li2O2101.0(2) O2Li4Li31118.3(2)
O1Li2O31103.7(2) O3Li4O1102.3(2)
O1Li2N31127.9(3) O3Li4O2105.3(2)
O1Li2C131119.3(2) O3Li4N2127.1(3)
O1Li2C141142.4(3) O3Li4Li1154.54(18)
O1Li2Li153.45(17) O3Li4Li2128.96(13)
O1Li2Li3118.0(3) O3Li4Li2119.6(3)
O1Li2Li3127.84(14) O3Li4Li3151.82(18)
O1Li2Li4184.4(2) O3Li4Li386.36(19)
O1Li2Li451.15(18) N2Li4Li11106.8(2)
O2Li2O3198.8(2) N2Li4Li21149.6(2)
O2Li2N31126.3(3) N2Li4Li2109.9(3)
O2Li2C131116.8(2) N2Li4Li31150.2(3)
O2Li2C141114.3(2) N2Li4Li3118.5(2)
O2Li2Li1122.3(3) Li11Li4Li2147.89(16)
O2Li2Li3184.95(19) Li11Li4Li347.91(16)
O2Li2Li348.87(17) Li2Li4Li1194.3(2)
O2Li2Li4183.76(19) Li2Li4Li2190.9(2)
O2Li2Li450.92(17) Li21Li4Li360.86(14)
O31Li2N3190.7(2) Li2Li4Li346.36(17)
O31Li2C13129.85(12) Li31Li4Li1194.6(2)
O31Li2C14160.02(16) Li31Li4Li2146.71(16)
O31Li2Li153.69(17) Li31Li4Li288.4(2)
O31Li2Li351.13(17) Li31Li4Li391.22(19)
O31Li2Li3183.95(18) N2C10AC9114.5(4)
O31Li2Li4116.3(3) C9C10BN2120.2(8)

11-X,1-Y,1-Z

 

Table 6 Torsion Angles for cu_b0089_0m.
ABCDAngle/˚ ABCDAngle/˚
O1C5C6N153.6(4) Li2O1C5C6154.1(3)
O1C5C6Li3120.7(2) Li2O2C9C10A-107.5(4)
O2C9C10AN249.1(5) Li2O2C9C10B-64.3(8)
O2C9C10BN2-40.4(14) Li2O2Li3O11113.2(2)
O3C13C14N3-54.1(3) Li2O2Li3O3111.9(2)
C1C2C3C4-179.7(4) Li2O2Li3N11-142.8(4)
C5O1Li2O2-127.8(3) Li2O2Li3C51139.4(3)
C5O1Li2O31130.2(3) Li2O2Li3Li11133.2(2)
C5O1Li2N3128.4(5) Li2O2Li3Li2194.11(19)
C5O1Li2C131102.7(3) Li2O2Li3Li4160.8(3)
C5O1Li2C14172.0(5) Li2O2Li3Li467.8(3)
C5O1Li2Li1110.0(3) Li21O3C13C1429.7(3)
C5O1Li2Li3-176.8(3) Li21O3Li4O1-56.4(3)
C5O1Li2Li31176.4(4) Li21O3Li4O246.5(3)
C5O1Li2Li41149.7(3) Li21O3Li4N2150.2(3)
C5O1Li2Li4-116.9(3) Li21O3Li4Li1165.6(3)
C7N1C6C571.6(3) Li21O3Li4Li2-6.9(5)
C7N1C6Li31115.0(3) Li21O3Li4Li31-67.6(3)
C8N1C6C5-168.1(3) Li21O3Li4Li326.8(3)
C8N1C6Li31-124.7(3) Li21N3C14C1344.1(3)
C9O2Li3O11-129.5(3) Li31O1C5C6-29.0(3)
C9O2Li3O31129.3(3) Li31O1Li2O255.9(3)
C9O2Li3N11-25.4(6) Li31O1Li2O31-46.2(3)
C9O2Li3C51-103.2(4) Li31O1Li2N31-148.0(3)
C9O2Li3Li11-109.4(3) Li31O1Li2C131-73.7(3)
C9O2Li3Li2117.3(3) Li31O1Li2C141-104.3(4)
C9O2Li3Li21-148.5(3) Li31O1Li2Li1-66.3(3)
C9O2Li3Li41178.1(3) Li31O1Li2Li36.8(5)
C9O2Li3Li4-174.9(5) Li31O1Li2Li466.8(3)
C13O3Li4O1133.1(3) Li31O1Li2Li41-26.6(3)
C13O3Li4O2-124.0(3) Li3O2C9C10A152.8(4)
C13O3Li4N2-20.3(5) Li3O2C9C10B-164.0(8)
C13O3Li4Li11-104.9(3) Li31O3C13C14-55.5(3)
C13O3Li4Li21-170.5(4) Li31O3Li4O111.2(2)
C13O3Li4Li2-177.4(3) Li31O3Li4O2114.2(3)
C13O3Li4Li31121.9(3) Li31O3Li4N2-142.1(4)
C13O3Li4Li3-143.7(2) Li31O3Li4Li11133.2(2)
C15N3C14C13-67.5(4) Li31O3Li4Li260.7(3)
C16N3C14C13169.4(3) Li31O3Li4Li2167.6(3)
Li1O1C5C6-112.1(3) Li31O3Li4Li394.42(17)
Li1O1Li2O2122.2(3) Li31N1C6C5-43.5(3)
Li1O1Li2O3120.1(2) Li4O1C5C655.0(4)
Li1O1Li2N31-81.6(3) Li4O1Li2O2-10.9(2)
Li1O1Li2C131-7.4(3) Li4O1Li2O31-113.0(3)
Li1O1Li2C141-38.0(4) Li4O1Li2N31145.3(4)
Li1O1Li2Li373.1(3) Li4O1Li2C131-140.5(3)
Li1O1Li2Li3166.3(3) Li4O1Li2C141-171.1(5)
Li1O1Li2Li4139.67(17) Li4O1Li2Li1-133.1(2)
Li1O1Li2Li4133.1(2) Li4O1Li2Li3-60.0(3)
Li11O2C9C10A59.0(4) Li4O1Li2Li31-66.8(3)
Li11O2C9C10B102.1(8) Li4O1Li2Li41-93.43(18)
Li11O2Li3O11-20.1(2) Li4O2C9C10A-22.8(4)
Li11O2Li3O31-121.3(2) Li4O2C9C10B20.4(8)
Li11O2Li3N1184.0(4) Li4O2Li3O1145.4(4)
Li11O2Li3C516.2(2) Li4O2Li3O31-55.8(4)
Li11O2Li3Li21-39.13(16) Li4O2Li3N11149.5(3)
Li11O2Li3Li2-133.2(2) Li4O2Li3C5171.7(4)
Li11O2Li3Li4-65.5(3) Li4O2Li3Li1165.5(3)
Li11O2Li3Li41-72.5(3) Li4O2Li3Li2126.3(3)
Li11O3C13C14110.9(3) Li4O2Li3Li2-67.8(3)
Li11O3Li4O1-122.0(2) Li4O2Li3Li41-7.0(5)
Li11O3Li4O2-19.1(2) Li4O3C13C14-158.6(3)
Li11O3Li4N284.6(3) Li4N2C10AC9-42.8(5)
Li11O3Li4Li21-65.6(3) Li4N2C10BC933.7(12)
Li11O3Li4Li2-72.5(3) C11AN2C10AC9-166.0(4)
Li11O3Li4Li31-133.2(2) C12AN2C10AC973.9(5)
Li11O3Li4Li3-38.81(16) C11BN2C10BC9169.6(11)
Li1C1C2C3-177.9(3) C12BN2C10BC9-70.0(13)

11-X,1-Y,1-Z

 

Table 7 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for cu_b0089_0m.
AtomxyzU(eq)
H2A8427.351115.895370.6841
H2B8876.151683.256144.0241
H3A8021.51-770.775870.5458
H3B8462.64-203.616645.5258
H4A10095.07-635.025698.2576
H4B10091.76-1404.176401.1276
H4C10549.57-10.056459.0876
H5A5156.934114.017039.4441
H5B5381.132842.826676.2741
H6A3418.392756.646968.0849
H6B2998.44020.746569.3349
H7A3137.12881.45518.5279
H7B3291.52943.376359.279
H7C4406.281413.626006.3979
H8A1249.153358.525793.0877
H8B1381.992078.746203.3977
H8C1200.412106.265360.4477
H9AA5563.898537.115599.2745
H9AB6088.897781.776311.1945
H9BC6280.518102.526041.0345
H9BD4932.968478.65573.9745
H13A1520.826256.914460.4338
H13B1278.675287.75036.4738
H14A1227.713679.374244.4147
H14B252.964700.863867.8347
H15A1888.145697.262648.9183
H15B2040.136383.813392.9383
H15C683.985901.852985.6683
H16A1603.552786.453237.8981
H16B1891.713568.272592.6481
H16C521.733617.482770.0881
H10A4271.198735.056456.6242
H10B3505.288299.445695.5142
H11A2333.277793.656820.1682
H11B2119.846362.546668.182
H11C1872.837313.776024.2982
H12A5328.666596.987162.0268
H12B4092.236081.867384.2868
H12C4426.17506.537469.2268
H10C4718.398575.946616.4358
H10D5538.737383.036854.3758
H11D4083.846332.587387.56100
H11E2609.26383.217031.38100
H11F3349.237610.17318.89100
H12D2362.78426.066233.3674
H12E1928.27253.385746.5774
H12F2978.88154.045570.2874
H1A6340(50)720(50)5600(30)71(15)
H1B6900(40)1720(40)6230(30)51(13)

 

Table 8 Atomic Occupancy for cu_b0089_0m.
AtomOccupancy AtomOccupancy AtomOccupancy
H9AA0.663(9) H9AB0.663(9) H9BC0.337(9)
H9BD0.337(9) C10A0.663(9) H10A0.663(9)
H10B0.663(9) C11A0.663(9) H11A0.663(9)
H11B0.663(9) H11C0.663(9) C12A0.663(9)
H12A0.663(9) H12B0.663(9) H12C0.663(9)
C10B0.337(9) H10C0.337(9) H10D0.337(9)
C11B0.337(9) H11D0.337(9) H11E0.337(9)
H11F0.337(9) C12B0.337(9) H12D0.337(9)
H12E0.337(9) H12F0.337(9)   

Experimental

Single crystals of C16H39Li4N3O3 [cu_b0089_0m] were []. A suitable crystal was selected and [] on a diffractometer. The crystal was kept at 100.0 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 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. Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R. (2007). J. Appl. Cryst. 40, 609-613.
  3. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Crystal structure determination of [cu_b0089_0m]

Crystal Data for C16H39Li4N3O3 (=349.26 g/mol): monoclinic, space group P21/n (no. 14), a = 10.8656(4) Å, b = 10.9386(5) Å, c = 19.3571(8) Å, β = 102.672(2)°, = 2244.64(16) Å3, Z = 4, T = 100.0 K, μ(CuKα) = 0.520 mm-1, Dcalc = 1.034 g/cm3, 35901 reflections measured (8.624° ≤ 2Θ ≤ 137.996°), 4026 unique (Rint = 0.0521, Rsigma = 0.0235) which were used in all calculations. The final R1 was 0.1116 (I > 2σ(I)) and wR2 was 0.4055 (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, All C(H,H,H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Others
Sof(H9BC)=Sof(H9BD)=Sof(C10B)=Sof(H10C)=Sof(H10D)=Sof(C11B)=Sof(H11D)=
Sof(H11E)=Sof(H11F)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(C11A)=Sof(H11A)=
Sof(H11B)=Sof(H11C)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C9(H9AA,H9AB), C9(H9BC,
H9BD), C13(H13A,H13B), C14(H14A,H14B), C10A(H10A,H10B), C10B(H10C,H10D)
3.b Idealised Me refined as rotating group:
C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C),
C16(H16A,H16B,H16C), C11A(H11A,H11B,H11C), C12A(H12A,H12B,H12C), C11B(H11D,
H11E,H11F), C12B(H12D,H12E,H12F)

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