cu_B0226_0m

Table 1 Crystal data and structure refinement for cu_B0226_0m.
Identification code cu_B0226_0m
Empirical formula C30H45Cl3Fe2N2OSi2Zn
Formula weight 789.28
Temperature/K 122.99
Crystal system monoclinic
Space group P21/n
a/Å 11.7094(4)
b/Å 11.0885(7)
c/Å 34.587(2)
α/° 90
β/° 97.640(3)
γ/° 90
Volume/Å3 4450.9(4)
Z 4
ρcalcg/cm3 1.178
μ/mm‑1 8.118
F(000) 1632.0
Crystal size/mm3 0.217 × 0.06 × 0.032
Radiation CuKα (λ = 1.54178)
2Θ range for data collection/° 7.71 to 144.97
Index ranges -14 ≤ h ≤ 12, -13 ≤ k ≤ 13, -41 ≤ l ≤ 42
Reflections collected 35325
Independent reflections 8747 [Rint = 0.0530, Rsigma = 0.0394]
Data/restraints/parameters 8747/1/382
Goodness-of-fit on F2 1.059
Final R indexes [I>=2σ (I)] R1 = 0.0344, wR2 = 0.0841
Final R indexes [all data] R1 = 0.0419, wR2 = 0.0870
Largest diff. peak/hole / e Å-3 0.54/-0.58

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for cu_B0226_0m. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
Zn17112.1(3)10099.2(3)3405.8(2)26.50(9)
Fe16215.7(3)7682.6(3)4911.2(2)25.19(9)
Fe23860.3(3)4723.5(3)2459.3(2)20.12(9)
Cl17771.0(7)11726.7(6)3745.5(2)47.38(18)
Cl26107.0(5)10684.9(5)2828.8(2)28.45(12)
Cl38344.1(6)8596.9(6)3321.2(2)41.10(16)
Si16480.7(5)5656.1(6)4167.3(2)23.98(13)
Si24703.1(5)4858.4(5)3455.3(2)22.32(13)
O15845.8(14)5376.6(14)3728.2(4)26.0(3)
N15901.0(16)9289.4(16)3712.4(5)22.2(4)
N27599.5(16)4268.6(16)2764.9(5)21.9(4)
C15687(2)6894(2)4382.0(6)23.6(5)
C25772.9(19)8194(2)4346.7(6)22.3(4)
C35024(2)8735(2)4591.4(6)26.9(5)
C44466(2)7813(2)4777.0(7)29.3(5)
C54868(2)6688(2)4652.1(6)25.5(5)
C67749(2)6918(3)5142.1(8)41.5(7)
C77900(2)8156(3)5068.0(8)44.3(7)
C87178(3)8816(3)5286.1(8)43.8(7)
C96575(2)7987(3)5495.8(7)38.8(6)
C106922(3)6813(3)5406.5(7)40.5(6)
C116511(2)8879(2)4097.4(6)23.7(5)
C124990(2)10174(2)3764.0(7)28.7(5)
C135393(2)8261(2)3478.7(7)26.8(5)
C146431(3)4279(2)4471.1(7)37.0(6)
C158002(2)6047(3)4118.6(8)36.7(6)
C163367(2)5527(2)3606.1(8)34.6(6)
C174679(3)3191(2)3518.7(8)40.1(6)
C184835.4(18)5353.1(18)2951.4(6)18.1(4)
C195538.9(18)4893.7(18)2669.6(6)17.8(4)
C205293.6(18)5561.2(19)2315.9(6)19.9(4)
C214444.6(18)6435.8(19)2372.2(6)21.3(4)
C224167.0(18)6311.3(18)2756.1(6)20.1(4)
C232685(3)3521(3)2618.9(9)44.4(7)
C243494(2)2930(2)2422.5(10)45.2(7)
C253441(3)3434(3)2048.5(9)49.7(8)
C262604(3)4330(3)2014.6(10)51.3(8)
C272129(2)4386(3)2369.6(11)49.9(8)
C286361.9(18)3859.4(19)2717.6(7)20.9(4)
C297908(2)5011(3)3119.2(8)35.7(6)
C308392(2)3213(2)2756.6(8)33.0(6)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for cu_B0226_0m. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
Zn133.66(17)23.87(16)23.78(16)2.78(12)10.57(13)-5.02(12)
Fe130.56(19)29.8(2)15.72(17)0.87(14)5.04(14)-0.89(15)
Fe217.36(16)18.94(17)24.13(18)-2.86(13)3.09(13)-3.62(13)
Cl155.3(4)41.8(4)45.9(4)-9.3(3)10.1(3)-23.9(3)
Cl241.4(3)21.3(3)24.6(3)3.5(2)11.5(2)3.5(2)
Cl342.5(3)40.9(3)44.5(4)12.8(3)22.9(3)9.5(3)
Si129.7(3)25.4(3)17.4(3)4.4(2)5.1(2)3.2(2)
Si231.3(3)15.4(3)21.7(3)0.9(2)8.7(2)-0.8(2)
O136.1(9)23.5(8)19.0(8)1.4(6)6.2(7)1.8(7)
N127.9(10)18.9(9)20.5(9)1.2(7)5.7(7)-3.6(7)
N222.1(9)20.4(9)24.4(10)3.3(7)7.3(7)3.5(7)
C128.7(11)26.3(12)16(1)2.9(9)3.3(9)-0.1(9)
C226.1(11)24.1(11)16.6(10)0.5(8)2.7(8)-1.0(9)
C334.3(12)28.0(12)18.7(11)1.3(9)4.2(9)3.3(10)
C427.5(12)39.0(14)22.4(12)0.7(10)7.3(9)1.3(10)
C530.1(12)26.4(12)20.4(11)2.6(9)4.7(9)-2.1(9)
C637.7(14)58.8(18)25.0(13)-3.2(12)-6.3(11)11.7(13)
C732.1(14)70(2)28.9(14)4.1(13)-2.1(11)-10.2(13)
C846.9(16)46.9(17)33.7(15)-7.6(12)-8.5(12)-8.9(13)
C944.4(15)54.1(17)17.4(12)-2.2(11)2.0(11)-1.3(13)
C1047.0(16)51.2(17)20.6(12)10.4(11)-5.6(11)1.7(13)
C1127.7(11)23.7(11)19.7(11)1.3(9)3.4(9)-3.6(9)
C1234.8(13)22.1(12)30.5(13)5.6(9)9.6(10)1.5(10)
C1336.6(13)19.7(11)23.4(11)2.9(9)1.2(10)-5.4(9)
C1451.7(16)35.1(14)25.0(13)7.4(10)8.0(11)8.2(12)
C1531.9(13)46.6(16)32.1(14)0.4(11)6.2(11)6.5(11)
C1633.5(13)37.1(14)36.5(14)1.1(11)16.5(11)-4.7(11)
C1769.4(19)19.7(12)32.9(14)5.8(10)13.0(13)-3.3(12)
C1819.2(10)13.3(10)22.0(11)-1.7(8)3.2(8)-2.5(8)
C1919.6(10)13.9(10)20.3(10)-1.3(8)3.5(8)-2.5(8)
C2018.1(10)20.1(10)21.9(11)0.8(8)4.7(8)-2.5(8)
C2119.6(10)18.1(10)25.4(11)2.4(8)0.2(8)-1.6(8)
C2219.3(10)14.6(10)26.3(11)0.1(8)2.9(8)-0.7(8)
C2343.7(16)43.5(16)47.6(16)-8.2(13)12.0(13)-30.6(13)
C2436.5(15)21.4(13)74(2)-12.0(13)-4.4(14)-9.9(11)
C2539.7(16)63(2)48.6(18)-33.6(16)11.9(13)-26.4(15)
C2639.7(16)58.9(19)48.3(18)4.3(15)-20.1(14)-23.3(15)
C2719.1(12)41.5(16)89(2)-19.9(16)6.5(14)-9.7(11)
C2822.7(10)16.5(10)24.4(11)1.5(8)6.4(8)0.9(8)
C2927.2(12)43.3(15)35.4(14)-9.7(11)0.1(10)-0.6(11)
C3027.6(12)26.8(12)46.0(15)8.2(11)10.4(11)11.8(10)

 

Table 4 Bond Lengths for cu_B0226_0m.
AtomAtomLength/Å AtomAtomLength/Å
Zn1Cl12.2342(7) Si2C171.863(2)
Zn1Cl22.2727(6) Si2C181.853(2)
Zn1Cl32.2481(7) N1C111.496(3)
Zn1N12.0836(18) N1C121.477(3)
Fe1C12.049(2) N1C131.476(3)
Fe1C22.033(2) N2C281.507(3)
Fe1C32.031(2) N2C291.481(3)
Fe1C42.045(2) N2C301.496(3)
Fe1C52.033(2) C1C21.451(3)
Fe1C62.049(3) C1C51.443(3)
Fe1C72.044(3) C2C31.429(3)
Fe1C82.036(3) C2C111.505(3)
Fe1C92.038(2) C3C41.413(3)
Fe1C102.042(2) C4C51.421(3)
Fe2C182.042(2) C6C71.412(4)
Fe2C192.012(2) C6C101.423(4)
Fe2C202.036(2) C7C81.410(4)
Fe2C212.054(2) C8C91.417(4)
Fe2C222.046(2) C9C101.409(4)
Fe2C232.045(3) C18C191.449(3)
Fe2C242.035(3) C18C221.434(3)
Fe2C252.030(3) C19C201.426(3)
Fe2C262.029(3) C19C281.493(3)
Fe2C272.044(3) C20C211.421(3)
Si1O11.6295(17) C21C221.415(3)
Si1C11.866(2) C23C241.400(4)
Si1C141.859(3) C23C271.392(5)
Si1C151.862(3) C24C251.403(5)
Si2O11.6357(17) C25C261.390(5)
Si2C161.868(3) C26C271.415(5)

 

Table 5 Bond Angles for cu_B0226_0m.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
Cl1Zn1Cl2109.47(3) O1Si1C1108.73(9)
Cl1Zn1Cl3118.97(3) O1Si1C14109.02(11)
Cl3Zn1Cl2111.33(3) O1Si1C15106.46(11)
N1Zn1Cl1106.93(5) C14Si1C1108.94(11)
N1Zn1Cl2105.19(6) C14Si1C15110.17(13)
N1Zn1Cl3103.82(5) C15Si1C1113.43(12)
C1Fe1C6108.47(10) O1Si2C16110.55(11)
C2Fe1C141.65(9) O1Si2C17107.76(12)
C2Fe1C469.04(9) O1Si2C18105.93(9)
C2Fe1C6126.01(10) C17Si2C16109.55(13)
C2Fe1C7107.28(10) C18Si2C16108.85(11)
C2Fe1C8119.24(11) C18Si2C17114.14(11)
C2Fe1C9154.08(11) Si1O1Si2147.29(11)
C2Fe1C10163.80(11) C11N1Zn1107.89(13)
C3Fe1C169.77(9) C12N1Zn1109.06(13)
C3Fe1C241.19(9) C12N1C11111.17(17)
C3Fe1C440.56(10) C13N1Zn1107.83(14)
C3Fe1C568.57(10) C13N1C11111.26(17)
C3Fe1C6162.41(11) C13N1C12109.54(18)
C3Fe1C7124.48(12) C29N2C28112.49(17)
C3Fe1C8105.92(11) C29N2C30111.54(19)
C3Fe1C9118.80(11) C30N2C28110.63(17)
C3Fe1C10154.24(11) Si1C1Fe1124.18(12)
C4Fe1C169.66(9) C2C1Fe168.61(12)
C4Fe1C6156.54(12) C2C1Si1130.77(17)
C5Fe1C141.39(9) C5C1Fe168.71(12)
C5Fe1C269.14(9) C5C1Si1123.38(17)
C5Fe1C440.78(10) C5C1C2105.75(19)
C5Fe1C6122.40(11) C1C2Fe169.75(12)
C5Fe1C7157.16(11) C1C2C11127.0(2)
C5Fe1C8161.33(11) C3C2Fe169.31(12)
C5Fe1C9124.95(11) C3C2C1108.18(19)
C5Fe1C10108.53(11) C3C2C11124.8(2)
C7Fe1C1120.88(11) C11C2Fe1126.74(16)
C7Fe1C4160.85(12) C2C3Fe169.50(13)
C7Fe1C640.37(13) C4C3Fe170.25(14)
C8Fe1C1155.34(11) C4C3C2108.8(2)
C8Fe1C4123.65(12) C3C4Fe169.19(14)
C8Fe1C667.98(12) C3C4C5107.8(2)
C8Fe1C740.46(13) C5C4Fe169.16(14)
C8Fe1C940.71(12) C1C5Fe169.90(13)
C8Fe1C1068.23(12) C4C5Fe170.06(14)
C9Fe1C1162.77(10) C4C5C1109.5(2)
C9Fe1C4106.38(11) C7C6Fe169.60(16)
C9Fe1C668.11(11) C7C6C10108.0(3)
C9Fe1C768.26(11) C10C6Fe169.39(15)
C9Fe1C1040.42(12) C6C7Fe170.03(16)
C10Fe1C1126.06(11) C8C7Fe169.47(16)
C10Fe1C4120.37(11) C8C7C6108.0(3)
C10Fe1C640.70(12) C7C8Fe170.08(16)
C10Fe1C768.28(12) C7C8C9108.2(3)
C18Fe2C2169.27(8) C9C8Fe169.73(15)
C18Fe2C2241.08(8) C8C9Fe169.56(15)
C18Fe2C23108.65(10) C10C9Fe169.95(14)
C18Fe2C27128.49(12) C10C9C8108.0(3)
C19Fe2C1841.88(8) C6C10Fe169.92(15)
C19Fe2C2041.25(8) C9C10Fe169.63(15)
C19Fe2C2168.77(8) C9C10C6107.8(3)
C19Fe2C2268.89(8) N1C11C2114.87(18)
C19Fe2C23128.60(11) Si2C18Fe2125.11(11)
C19Fe2C24107.59(10) C19C18Fe267.94(12)
C19Fe2C25116.93(11) C19C18Si2130.86(16)
C19Fe2C26150.35(12) C22C18Fe269.59(12)
C19Fe2C27166.77(12) C22C18Si2123.60(16)
C20Fe2C1870.09(8) C22C18C19105.50(18)
C20Fe2C2140.64(8) C18C19Fe270.18(12)
C20Fe2C2268.54(8) C18C19C28127.69(19)
C20Fe2C23165.82(11) C20C19Fe270.29(12)
C20Fe2C27151.57(12) C20C19C18109.07(18)
C22Fe2C2140.39(9) C20C19C28123.19(19)
C23Fe2C21153.12(11) C28C19Fe2123.59(14)
C23Fe2C22120.36(10) C19C20Fe268.46(12)
C24Fe2C18118.43(11) C21C20Fe270.35(12)
C24Fe2C20127.19(11) C21C20C19107.55(18)
C24Fe2C21164.99(12) C20C21Fe269.01(12)
C24Fe2C22153.38(12) C22C21Fe269.49(12)
C24Fe2C2340.13(13) C22C21C20108.31(19)
C24Fe2C2767.34(12) C18C22Fe269.33(11)
C25Fe2C18151.71(12) C21C22Fe270.12(12)
C25Fe2C20106.34(11) C21C22C18109.57(19)
C25Fe2C21127.09(12) C24C23Fe269.56(16)
C25Fe2C22165.42(12) C27C23Fe270.07(15)
C25Fe2C2367.70(12) C27C23C24108.2(3)
C25Fe2C2440.37(14) C23C24Fe270.31(15)
C25Fe2C2767.80(12) C23C24C25108.2(3)
C26Fe2C18166.83(12) C25C24Fe269.61(16)
C26Fe2C20116.83(12) C24C25Fe270.02(15)
C26Fe2C21108.04(11) C26C25Fe269.95(16)
C26Fe2C22128.80(12) C26C25C24107.8(3)
C26Fe2C2367.56(13) C25C26Fe269.99(16)
C26Fe2C2467.47(13) C25C26C27108.2(3)
C26Fe2C2540.06(14) C27C26Fe270.25(16)
C26Fe2C2740.65(14) C23C27Fe270.12(15)
C27Fe2C21119.35(11) C23C27C26107.6(3)
C27Fe2C22109.77(10) C26C27Fe269.10(15)
C27Fe2C2339.81(13) C19C28N2112.22(17)

 

Table 6 Hydrogen Bonds for cu_B0226_0m.
DHAd(D-H)/Åd(H-A)/Åd(D-A)/ÅD-H-A/°
N2H2Cl210.952(17)2.27(2)3.1310(19)151(2)

13/2-X,-1/2+Y,1/2-Z

 

Table 7 Torsion Angles for cu_B0226_0m.
ABCDAngle/˚ ABCDAngle/˚
Zn1N1C11C2-176.00(15) C7C6C10Fe159.11(18)
Fe1C1C2C3-58.83(15) C7C6C10C9-0.4(3)
Fe1C1C2C11121.4(2) C7C8C9Fe1-59.76(19)
Fe1C1C5C459.02(16) C7C8C9C10-0.2(3)
Fe1C2C3C4-59.45(16) C8C9C10Fe1-59.36(18)
Fe1C2C11N1-171.36(15) C8C9C10C60.4(3)
Fe1C3C4C5-58.56(16) C10C6C7Fe1-58.97(18)
Fe1C4C5C1-58.92(16) C10C6C7C80.3(3)
Fe1C6C7C859.30(19) C11C2C3Fe1-121.1(2)
Fe1C6C10C9-59.54(18) C11C2C3C4179.5(2)
Fe1C7C8C959.55(18) C12N1C11C264.5(2)
Fe1C8C9C1059.60(18) C13N1C11C2-57.9(2)
Fe1C9C10C659.72(18) C14Si1O1Si251.0(2)
Fe2C18C19C2059.75(14) C14Si1C1Fe166.80(17)
Fe2C18C19C28-117.7(2) C14Si1C1C2157.0(2)
Fe2C18C22C21-58.68(15) C14Si1C1C5-18.7(2)
Fe2C19C20C2159.73(14) C15Si1O1Si2169.83(19)
Fe2C19C28N2163.05(14) C15Si1C1Fe1-56.29(17)
Fe2C20C21C2258.52(15) C15Si1C1C233.9(2)
Fe2C21C22C1858.21(14) C15Si1C1C5-141.81(19)
Fe2C23C24C25-59.54(18) C16Si2O1Si148.4(2)
Fe2C23C27C2659.17(18) C16Si2C18Fe2-73.96(15)
Fe2C24C25C26-59.98(19) C16Si2C18C19-164.02(19)
Fe2C25C26C27-60.12(19) C16Si2C18C2213.5(2)
Fe2C26C27C23-59.81(19) C17Si2O1Si1-71.3(2)
Si1C1C2Fe1-117.3(2) C17Si2C18Fe248.76(18)
Si1C1C2C3-176.15(17) C17Si2C18C19-41.3(2)
Si1C1C2C114.0(4) C17Si2C18C22136.20(19)
Si1C1C5Fe1117.73(17) C18Si2O1Si1166.18(18)
Si1C1C5C4176.75(17) C18C19C20Fe2-59.68(14)
Si2C18C19Fe2118.04(18) C18C19C20C210.1(2)
Si2C18C19C20177.78(16) C18C19C28N2-107.0(2)
Si2C18C19C280.3(3) C19C18C22Fe258.73(13)
Si2C18C22Fe2-119.31(15) C19C18C22C210.0(2)
Si2C18C22C21-177.99(15) C19C20C21Fe2-58.54(14)
O1Si1C1Fe1-174.52(12) C19C20C21C220.0(2)
O1Si1C1C2-84.3(2) C20C19C28N275.9(3)
O1Si1C1C599.97(19) C20C21C22Fe2-58.23(14)
O1Si2C18Fe2167.14(11) C20C21C22C180.0(2)
O1Si2C18C1977.1(2) C22C18C19Fe2-59.81(14)
O1Si2C18C22-105.42(18) C22C18C19C20-0.1(2)
C1Si1O1Si2-67.6(2) C22C18C19C28-177.50(19)
C1C2C3Fe159.10(15) C23C24C25Fe259.98(18)
C1C2C3C4-0.3(3) C23C24C25C260.0(3)
C1C2C11N197.4(3) C24C23C27Fe2-59.32(18)
C2C1C5Fe1-58.89(15) C24C23C27C26-0.1(3)
C2C1C5C40.1(3) C24C25C26Fe260.03(18)
C2C3C4Fe158.99(16) C24C25C26C27-0.1(3)
C2C3C4C50.4(3) C25C26C27Fe259.96(19)
C3C2C11N1-82.4(3) C25C26C27C230.1(3)
C3C4C5Fe158.58(16) C27C23C24Fe259.63(18)
C3C4C5C1-0.3(3) C27C23C24C250.1(3)
C5C1C2Fe158.96(15) C28C19C20Fe2117.90(19)
C5C1C2C30.1(2) C28C19C20C21177.63(19)
C5C1C2C11-179.7(2) C29N2C28C1962.3(2)
C6C7C8Fe1-59.66(19) C30N2C28C19-172.17(19)
C6C7C8C9-0.1(3)      

 

Table 8 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for cu_B0226_0m.
AtomxyzU(eq)
H27710(20)4750(20)2547(6)30(7)
H349189577462432
H439207925495435
H546355919473431
H681326269503450
H784008487490153
H871089670529253
H960328186566747
H1066516082550549
H11A68329595424528
H11B71668360405028
H12A532310840392843
H12B43869781389043
H12C465810488350943
H13A50428550322240
H13B48037878361340
H13C59977673344640
H14A56284086449756
H14B68594422473056
H14C67793604434656
H15A84225314406655
H15B83676416436255
H15C80176618390355
H16A33275335388152
H16B26905192344452
H16C33806404357352
H17A54452861349960
H17B41172836331560
H17C44612998377660
H2056365443208524
H2141197007218426
H2236226789286724
H2325403359287853
H2439922297252554
H2538973203185360
H2623884821179262
H2715384917242760
H28A62153327248725
H28B62263384294925
H29A73795697311454
H29B86995307312754
H29C78504520335154
H30A83002672297449
H30B91903498278049
H30C82032778251049

 

Table 9 Solvent masks information for cu_B0226_0m.
NumberXYZVolumeElectron countContent
10.000-0.3260.500692.3143.4?
20.500-0.1190.000692.3143.4?

Experimental

Single crystals of C30H45Cl3Fe2N2OSi2Zn [cu_B0226_0m] were []. A suitable crystal was selected and [] on a Bruker D8 Venture diffractometer. The crystal was kept at 122.99 K during data collection. Using Olex2 [1], the structure was solved with the XT [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. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
  3. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Crystal structure determination of [cu_B0226_0m]

Crystal Data for C30H45Cl3Fe2N2OSi2Zn (=789.28 g/mol): monoclinic, space group P21/n (no. 14), a = 11.7094(4) Å, b = 11.0885(7) Å, c = 34.587(2) Å, β = 97.640(3)°, = 4450.9(4) Å3, Z = 4, T = 122.99 K, μ(CuKα) = 8.118 mm-1, Dcalc = 1.178 g/cm3, 35325 reflections measured (7.71° ≤ 2Θ ≤ 144.97°), 8747 unique (Rint = 0.0530, Rsigma = 0.0394) which were used in all calculations. The final R1 was 0.0344 (I > 2σ(I)) and wR2 was 0.0870 (all data).

Refinement model description

Number of restraints - 1, number of constraints - unknown.

Details:

1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Restrained distances
N2-H2
1 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
C11(H11A,H11B), C28(H28A,H28B)
3.b Aromatic/amide H refined with riding coordinates:
C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C20(H20),
C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
3.c Idealised Me refined as rotating group:
C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C30(H30A,
H30B,H30C)

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