06Cl

Table 1 Crystal data and structure refinement for 06Cl.
Identification code 06Cl
Empirical formula C42H39Cl5.6N2O6
Formula weight 866.09
Temperature/K 293(2)
Crystal system triclinic
Space group P-1
a/Å 7.464
b/Å 12.493
c/Å 21.027
α/° 83.96
β/° 83.58
γ/° 83.25
Volume/Å3 1926.5
Z 2
ρcalcg/cm3 1.493
μ/mm‑1 0.435
F(000) 896.0
Crystal size/mm3 0.5 × 0.06 × 0.02
Radiation Synchrotron Monochromator X-ray (λ = 0.68882)
2Θ range for data collection/° 5.184 to 46.636
Index ranges -8 ≤ h ≤ 8, -14 ≤ k ≤ 14, -24 ≤ l ≤ 24
Reflections collected 15946
Independent reflections 5405 [Rint = 0.0597, Rsigma = 0.0448]
Data/restraints/parameters 5405/46/535
Goodness-of-fit on F2 1.104
Final R indexes [I>=2σ (I)] R1 = 0.0934, wR2 = 0.2194
Final R indexes [all data] R1 = 0.0947, wR2 = 0.2203
Largest diff. peak/hole / e Å-3 0.66/-0.43

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for 06Cl. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
Cl0A1489(2)5275.7(11)739.6(6)41.1(6)
Cl3A-947(2)1498.8(11)1750.0(7)42.1(6)
Cl16407(2)5486.7(12)867.3(6)42.8(6)
Cl34175(2)1545.3(11)1603.4(7)41.5(6)
Cl4A544(3)3006.0(12)565.9(7)49.3(7)
Cl6A5581(3)3225.1(13)541.5(7)52.5(7)
O9AA2890(6)2825(3)4052.4(17)40.0(10)
O1AA5228(6)6535(3)3988.0(16)41.4(10)
O1BA-1177(5)3177(3)4683.4(16)38.1(9)
N2730(6)5810(3)2233(2)34.9(11)
O2AA486(7)6557(3)3187.6(18)56.4(13)
O7AA4982(7)6520(3)2946.3(18)57.3(13)
N43670(6)2474(3)3004.9(19)32.5(10)
C5AA4365(7)4128(4)3276(2)30.4(11)
O2BA-1917(6)2679(3)3769.2(18)50.4(12)
C8AA3596(7)3095(4)3517(2)31.6(12)
C0BA-1279(8)3324(4)4038(2)37.4(13)
C0AA4631(7)4880(4)3685(2)32.6(12)
C1AA-258(8)4707(4)3129(2)33.8(12)
C2AA-239(7)4142(4)2556(2)32.1(11)
C3AA4721(8)4787(4)4374(2)33.7(12)
C9-573(8)4083(4)4877(2)35.4(13)
C10-250(8)4867(4)4355(2)33.2(12)
C11407(7)4833(4)2020(2)32.1(12)
C124303(7)3069(4)2435(2)30.5(11)
C134599(8)2784(4)1814(3)35.6(12)
C145605(8)4554(4)1468(2)36.4(13)
C15-668(7)3117(4)2460(2)33.5(12)
C16349(8)5801(4)2884(2)38.5(13)
C17-585(8)4388(4)3780(2)34.4(12)
C185114(8)5794(4)4529(2)35.0(13)
C191324(9)6805(4)1860(3)42.3(14)
C204706(7)4096(4)2580(2)29.1(11)
C214586(8)3948(4)4882(2)35.3(13)
C222866(8)1445(4)3094(3)39.6(13)
C235352(7)4832(4)2091(2)33.4(12)
C24-429(8)2790(4)1845(2)35.4(12)
C25630(8)4491(4)1414(2)37.0(13)
C264977(9)6018(4)3468(3)42.6(14)
C275252(8)3545(4)1326(2)38.5(13)
C28222(8)3454(4)1327(2)38.5(13)
C29-350(8)4164(4)5503(2)37.2(13)
C30-222(14)7505(7)1511(6)45(3)
C314131(14)472(6)3262(6)103(4)
C32-1835(14)7815(7)1984(5)66(3)
C33575(14)8567(7)1210(6)115(4)
C11904(17)8390(8)650(4)107(4)
C25386(17)532(8)3733(6)74(3)
C33008(16)-530(7)3432(7)144(5)
C42390(20)9209(9)101(6)68(3)
C52056(16)-770(8)2902(6)128(4)
C6-3466(13)8335(8)1648(6)104(4)
C76878(14)-474(7)3777(7)137(5)
C82680(20)10234(11)381(7)87(4)
C6AA8829(18)-1203(8)4625(7)137(5)
C4AA7746(19)-196(9)4366(7)144(5)
C2A6090(30)242(18)3188(10)74(3)
C4A2190(30)9652(15)501(10)68(3)
C8A3070(40)9673(18)-198(12)87(4)
C32A-1730(50)7370(30)1518(18)66(3)
C30A-30(40)7680(20)1809(18)45(3)
C13A4599(8)2784(4)1814(3)35.6(12)
C27A5252(8)3545(4)1326(2)38.5(13)
C14A5605(8)4554(4)1468(2)36.4(13)
C24A-429(8)2790(4)1845(2)35.4(12)
C28A222(8)3454(4)1327(2)38.5(13)
C25A630(8)4491(4)1414(2)37.0(13)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for 06Cl. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
Cl0A62.4(12)35.8(9)22.8(8)7.8(5)-3.0(6)-6.7(6)
Cl3A62.0(12)27.8(8)39.5(9)-4.5(6)-11.4(7)-10.1(6)
Cl158.6(12)43.4(9)22.6(8)12.3(6)1.4(6)-8.4(7)
Cl361.0(12)33.4(9)32.5(9)-7.6(6)-8.2(7)-8.4(6)
Cl4A87.6(15)37.5(9)24.6(8)-1.7(6)-12.9(7)-8.3(8)
Cl6A85.1(15)51.4(10)21.0(8)-4.2(6)-1.0(7)-10.5(8)
O9AA56(3)32.7(19)32(2)1.1(15)2.8(17)-17.9(17)
O1AA71(3)26.7(18)27.7(19)6.5(14)-4.4(17)-20.0(17)
O1BA54(3)27.8(18)32.1(19)-0.4(14)6.3(17)-17.4(16)
N245(3)28(2)32(2)7.1(17)-1.5(19)-11.8(19)
O2AA104(4)34(2)33(2)0.0(17)3(2)-26(2)
O7AA109(4)36(2)29(2)7.6(17)-8(2)-27(2)
N443(3)26(2)28(2)4.3(16)-3.3(19)-10.9(18)
C5AA34(3)26(2)30(3)5.6(19)-3(2)-8(2)
O2BA76(3)39(2)39(2)-3.2(17)9(2)-31(2)
C8AA41(3)24(2)30(3)7(2)-6(2)-8(2)
C0BA51(4)27(3)33(3)-1(2)10(2)-11(2)
C0AA43(3)26(2)27(3)4.5(19)1(2)-10(2)
C1AA43(3)25(2)32(3)4(2)2(2)-11(2)
C2AA32(3)30(3)33(3)2(2)-5(2)-3(2)
C3AA45(3)28(3)27(3)5(2)2(2)-12(2)
C948(4)22(2)34(3)-3(2)11(2)-10(2)
C1042(3)26(2)28(3)1(2)7(2)-5(2)
C1135(3)28(3)31(3)3(2)-3(2)-2(2)
C1232(3)33(3)27(3)3(2)-10(2)-3(2)
C1342(3)31(3)35(3)1(2)-11(2)-5(2)
C1442(3)36(3)28(3)6(2)-1(2)-2(2)
C1537(3)27(2)36(3)4(2)-6(2)-4(2)
C1656(4)27(3)33(3)1(2)2(2)-14(2)
C1745(3)24(2)32(3)-1(2)8(2)-10(2)
C1854(4)22(2)27(3)7(2)4(2)-13(2)
C1957(4)37(3)32(3)10(2)-1(3)-19(3)
C2034(3)27(2)27(2)4.1(19)-7(2)-6(2)
C2157(4)21(2)28(3)4.8(19)3(2)-15(2)
C2257(4)26(3)39(3)0(2)-8(3)-19(2)
C2338(3)32(3)29(3)7(2)-6(2)-5(2)
C2445(3)25(2)38(3)0(2)-11(2)-3(2)
C2542(3)34(3)33(3)8(2)-5(2)-6(2)
C2663(4)36(3)28(3)5(2)2(3)-16(3)
C2749(4)45(3)20(2)1(2)-5(2)2(2)
C2853(4)37(3)25(3)-3(2)-13(2)2(2)
C2950(4)27(3)33(3)1(2)8(2)-12(2)
C3060(5)33(4)39(7)10(4)-3(5)-3(3)
C31112(8)32(4)178(10)31(5)-89(7)-25(4)
C3270(6)48(5)71(6)9(4)5(5)7(4)
C3385(7)59(5)181(11)62(6)2(7)4(4)
C1154(10)105(7)71(6)42(5)-28(6)-80(7)
C293(8)41(5)87(7)7(5)4(5)-25(5)
C3112(9)54(5)278(15)57(7)-124(10)-30(5)
C495(9)37(6)71(7)-5(4)13(6)-20(5)
C5111(9)82(7)205(12)-63(8)9(8)-52(6)
C673(6)84(6)136(9)26(6)7(6)21(5)
C783(7)54(5)270(13)77(7)-69(8)-23(4)
C8116(11)59(7)86(9)-9(6)16(8)-26(7)
C6AA156(11)75(6)162(11)63(7)-15(8)-3(6)
C4AA136(11)93(8)184(12)51(8)-31(8)24(7)
C2A93(8)41(5)87(7)7(5)4(5)-25(5)
C4A95(9)37(6)71(7)-5(4)13(6)-20(5)
C8A116(11)59(7)86(9)-9(6)16(8)-26(7)
C32A70(6)48(5)71(6)9(4)5(5)7(4)
C30A60(5)33(4)39(7)10(4)-3(5)-3(3)
C13A42(3)31(3)35(3)1(2)-11(2)-5(2)
C27A49(4)45(3)20(2)1(2)-5(2)2(2)
C14A42(3)36(3)28(3)6(2)-1(2)-2(2)
C24A45(3)25(2)38(3)0(2)-11(2)-3(2)
C28A53(4)37(3)25(3)-3(2)-13(2)2(2)
C25A42(3)34(3)33(3)8(2)-5(2)-6(2)

 

Table 4 Bond Lengths for 06Cl.
AtomAtomLength/Å AtomAtomLength/Å
Cl0AC251.743(5) C10C2911.410(7)
Cl1C141.731(5) C11C251.372(7)
Cl3C131.727(5) C12C131.378(7)
Cl4AC281.733(5) C12C201.423(7)
Cl6AC271.722(5) C13C271.409(7)
O9AAC8AA1.221(6) C14C231.376(7)
O1AAC181.390(6) C14C271.387(8)
O1AAC261.368(7) C15C241.382(7)
O1BAC0BA1.360(6) C18C2121.361(7)
O1BAC91.382(6) C19C301.567(12)
N2C111.400(7) C19C30A1.41(3)
N2C161.366(7) C20C231.390(7)
N2C191.484(6) C21C1821.361(7)
O2AAC161.215(6) C22C311.486(10)
O7AAC261.204(6) C25C281.399(8)
N4C8AA1.383(7) C29C1011.410(7)
N4C121.406(6) C30C321.514(14)
N4C221.467(6) C30C331.562(11)
C5AAC8AA1.490(6) C31C21.450(15)
C5AAC0AA1.383(7) C31C31.575(11)
C5AAC201.461(7) C31C2A1.450(17)
O2BAC0BA1.201(7) C32C61.520(13)
C0BAC171.508(7) C33C11.471(15)
C0AAC3AA1.450(7) C33C30A1.64(3)
C0AAC261.490(7) C1C41.502(14)
C1AAC2AA1.457(7) C1C4A1.61(2)
C1AAC161.510(7) C2C71.580(15)
C1AAC171.389(7) C3C51.461(13)
C2AAC111.421(7) C4C81.512(14)
C2AAC151.395(7) C6C32A1.68(3)
C3AAC181.404(7) C7C4AA1.549(18)
C3AAC211.419(7) C7C2A1.576(13)
C9C101.411(7) C6AAC4AA1.498(10)
C9C291.360(8) C4AC8A1.54(3)
C10C171.462(7) C32AC30A1.57(6)

1-X,1-Y,1-Z; 21-X,1-Y,1-Z

 

Table 5 Bond Angles for 06Cl.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
C26O1AAC18108.0(4) C1AAC17C0BA123.4(5)
C0BAO1BAC9108.7(4) C1AAC17C10132.3(4)
C11N2C19129.9(4) C10C17C0BA104.1(4)
C16N2C11111.0(4) O1AAC18C3AA111.4(4)
C16N2C19119.0(4) C212C18O1AA121.9(4)
C8AAN4C12109.5(4) C212C18C3AA126.8(4)
C8AAN4C22119.8(4) N2C19C30113.4(5)
C12N4C22129.8(4) C30AC19N2115.2(13)
C0AAC5AAC8AA122.1(4) C12C20C5AA107.4(4)
C0AAC5AAC20132.8(4) C23C20C5AA132.5(5)
C20C5AAC8AA105.1(4) C23C20C12120.0(4)
O9AAC8AAN4122.9(4) C182C21C3AA115.9(4)
O9AAC8AAC5AA128.7(5) N4C22C31115.3(5)
N4C8AAC5AA108.2(4) C14C23C20119.4(5)
O1BAC0BAC17108.9(4) C11C25Cl0A122.8(4)
O2BAC0BAO1BA120.6(4) C11C25C28119.6(5)
O2BAC0BAC17130.4(5) C28C25Cl0A117.5(4)
C5AAC0AAC3AA131.3(4) O1AAC26C0AA109.2(4)
C5AAC0AAC26124.1(4) O7AAC26O1AA119.3(5)
C3AAC0AAC26104.5(4) O7AAC26C0AA131.4(5)
C2AAC1AAC16105.0(4) C13C27Cl6A119.5(4)
C17C1AAC2AA132.5(4) C14C27Cl6A119.6(4)
C17C1AAC16122.3(5) C14C27C13120.8(5)
C11C2AAC1AA107.5(4) C25C28Cl4A119.9(4)
C15C2AAC1AA133.0(5) C9C29C101116.7(5)
C15C2AAC11119.4(5) C32C30C19111.1(8)
C18C3AAC0AA106.8(4) C32C30C33107.9(8)
C18C3AAC21117.3(5) C33C30C19106.4(8)
C21C3AAC0AA135.8(5) C22C31C3108.7(8)
O1BAC9C10111.8(4) C2C31C22118.7(8)
C29C9O1BA121.7(4) C2C31C3111.9(8)
C29C9C10126.6(5) C2AC31C22133.5(10)
C9C10C17106.2(4) C2AC31C3116.6(11)
C291C10C9116.8(5) C30C32C6112.1(9)
C291C10C17137.0(4) C1C33C30112.6(9)
N2C11C2AA109.1(4) C1C33C30A128.2(14)
C25C11N2130.6(4) C33C1C4126.9(10)
C25C11C2AA120.3(5) C33C1C4A93.8(11)
N4C12C20109.4(4) C31C2C7113.5(9)
C13C12N4130.1(5) C5C3C31113.5(9)
C13C12C20120.4(4) C1C4C8107.8(11)
C12C13Cl3123.0(4) C4AAC7C298.2(10)
C12C13C27118.5(5) C4AAC7C2A132.9(12)
C27C13Cl3118.5(4) C6AAC4AAC7107.7(11)
C23C14Cl1118.5(4) C31C2AC7113.8(13)
C23C14C27120.8(5) C8AC4AC1100.7(15)
C27C14Cl1120.7(4) C30AC32AC6109(2)
C24C15C2AA119.1(5) C19C30AC33110(2)
N2C16C1AA107.3(4) C19C30AC32A112(3)
O2AAC16N2124.2(4) C32AC30AC3397(2)
O2AAC16C1AA128.5(5)     

1-X,1-Y,1-Z; 21-X,1-Y,1-Z

 

Table 6 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for 06Cl.
AtomxyzU(eq)
H15-11082659280540
H15A-11082659280540
H19A23166601154251
H19B17797242214951
H19C23127029206051
H19D17966629143151
H2143093264481642
H22A23631347270148
H22B18701495343248
H2356105506218340
H23A56105506218340
H24-7142108178042
H29-5813608582145
H30-5927115117554
H3148903292862124
H31A40936223712124
H32A-15008317226179
H32B-21637173225279
H33A-40890961081138
H33B115388631534138
H33C-54488641033138
H33D97691501410138
H1AA15287793455129
H1AB30378118824129
H1BC13998103306129
H1BD29987943760129
H2A4708585415289
H2B59841185362489
H3A3824-11613558172
H3B2129-3913798172
H4A14189354-17782
H4B34858937-15182
H5A2878-7852517191
H5B1063-2212838191
H5C1602-14623003191
H6AA-316783631191156
H6AB-379390561771156
H6AC-446879151770156
H6BD-381186791243156
H6BE-309988641893156
H6BF-447880131882156
H7AB6348-11543858164
H7AA7734-4893394164
H7BD5889-8823963164
H7BC7778-9963579164
H8A28701079539131
H8B372910101616131
H8C163710455664131
H6AD9872-13714327206
H6AE8094-17934683206
H6AF9217-10895030206
H4AC85263744240173
H4AD6810514693173
H2AA6623922312989
H2AB6444-127280389
H4AA10421010853382
H4AB2984987478682
H8AA42719294-205131
H8AB314710410-373131
H8AC23559328-450131
H32C-20556676172179
H32D-14527311106179
H30A-3568014221454
H13A43742105171843
H27A5448336890346
H14A60185050113944
H28A390321391946
H25A10494945106444

 

Table 7 Atomic Occupancy for 06Cl.
AtomOccupancy AtomOccupancy AtomOccupancy
Cl0A0.929(8) Cl3A0.930(8) Cl10.919(8)
Cl30.904(8) Cl4A0.912(8) Cl6A0.919(8)
C130.707(12) C140.707(12) H150.707(12)
H15A0.293(12) H19A0.74(2) H19B0.74(2)
H19C0.26(2) H19D0.26(2) H230.707(12)
H23A0.293(12) C240.707(12) H240.707(12)
C250.293(12) C270.707(12) C280.293(12)
C300.74(2) H300.74(2) H310.707(12)
H31A0.293(12) C320.774(13) H32A0.774(13)
H32B0.774(13) H33A0.74(2) H33B0.74(2)
H33C0.26(2) H33D0.26(2) H1AA0.608(12)
H1AB0.608(12) H1BC0.392(12) H1BD0.392(12)
C20.707(12) H2A0.707(12) H2B0.707(12)
C40.608(12) H4A0.608(12) H4B0.608(12)
H6AA0.774(13) H6AB0.774(13) H6AC0.774(13)
H6BD0.226(13) H6BE0.226(13) H6BF0.226(13)
H7AB0.707(12) H7AA0.707(12) H7BD0.293(12)
H7BC0.293(12) C80.610(12) H8A0.610(12)
H8B0.610(12) H8C0.610(12) C2A0.293(12)
H2AA0.293(12) H2AB0.293(12) C4A0.392(12)
H4AA0.392(12) H4AB0.392(12) C8A0.390(12)
H8AA0.390(12) H8AB0.390(12) H8AC0.390(12)
C32A0.226(13) H32C0.226(13) H32D0.226(13)
C30A0.26(2) H30A0.26(2) C13A0.293(12)
H13A0.293(12) C27A0.293(12) H27A0.293(12)
C14A0.293(12) H14A0.293(12) C24A0.293(12)
C28A0.707(12) H28A0.707(12) C25A0.707(12)
H25A0.707(12)     

Experimental

Single crystals of C42H39Cl5.6N2O6 [06Cl] were []. A suitable crystal was selected and [] on a diffractometer. The crystal was kept at 293(2) K during data collection. Using Olex2 [1], the structure was solved with the XS [2] structure solution program using Direct Methods and refined with the ShelXL [3] refinement package using CGLS minimisation.

  1. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.

Crystal structure determination of [06Cl]

Crystal Data for C42H39Cl5.6N2O6 (=866.09 g/mol): triclinic, space group P-1 (no. 2), a = 7.464 Å, b = 12.493 Å, c = 21.027 Å, α = 83.96°, β = 83.58°, γ = 83.25°, = 1926.5 Å3, Z = 2, T = 293(2) K, μ(Synchrotron Monochromator X-ray) = 0.435 mm-1, Dcalc = 1.493 g/cm3, 15946 reflections measured (5.184° ≤ 2Θ ≤ 46.636°), 5405 unique (Rint = 0.0597, Rsigma = 0.0448) which were used in all calculations. The final R1 was 0.0934 (I > 2σ(I)) and wR2 was 0.2203 (all data).

Refinement model description

Number of restraints - 46, number of constraints - unknown.

Details:

1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
At 1.5 times of:
All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Shared sites
{C13, C13A}
{C27, C27A}
{C14, C14A}
{C24A, C24}
{C28, C28A}
{C25A, C25}
3. Restrained distances
C7-C2A
1.55 with sigma of 0.02
C6AA-C4AA
1.55 with sigma of 0.02
C7_$1-C2A_$1
1.55 with sigma of 0.02
C6AA_$1-C4AA_$1
1.55 with sigma of 0.02
C8-C4
1.55 with sigma of 0.02
C5-C3
1.55 with sigma of 0.02
C31-C2A
1.55 with sigma of 0.02
H3A-H7BD
2 with sigma of 0.02
4. Rigid bond restraints
C7, C2A, C4AA, C6AA
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C5, C3, C31
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C2A ≈ C7 ≈ C4AA ≈ C6AA: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C5 ≈ C3 ≈ C31: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C4) = Uanis(C4A)
Uanis(C8) = Uanis(C8A)
Uanis(C32) = Uanis(C32A)
Uanis(C30) = Uanis(C30A)
Uanis(C13) = Uanis(C13A)
Uanis(C27) = Uanis(C27A)
Uanis(C14) = Uanis(C14A)
Uanis(C2) = Uanis(C2A)
Uanis(C24) = Uanis(C24A)
Uanis(C24A) = Uanis(C24)
Uanis(C28) = Uanis(C28A)
Uanis(C25) = Uanis(C25A)
Uanis(C25A) = Uanis(C25)
6. Others
Sof(H15A)=Sof(H23A)=Sof(C25)=Sof(C28)=Sof(H31A)=Sof(H7BD)=Sof(H7BC)=Sof(C2A)=
Sof(H2AA)=Sof(H2AB)=Sof(C13A)=Sof(H13A)=Sof(C27A)=Sof(H27A)=Sof(C14A)=
Sof(H14A)=Sof(C24A)=1-FVAR(1)
Sof(C13)=Sof(C14)=Sof(H15)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C27)=Sof(H31)=
Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H7AB)=Sof(H7AA)=Sof(C28A)=Sof(H28A)=Sof(C25A)=
Sof(H25A)=FVAR(1)
Sof(H1BC)=Sof(H1BD)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=1-FVAR(2)
Sof(H1AA)=Sof(H1AB)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(2)
Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=1-FVAR(3)
Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(3)
Sof(H6BD)=Sof(H6BE)=Sof(H6BF)=Sof(C32A)=Sof(H32C)=Sof(H32D)=1-FVAR(4)
Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=FVAR(4)
Sof(H19C)=Sof(H19D)=Sof(H33C)=Sof(H33D)=Sof(C30A)=Sof(H30A)=1-FVAR(5)
Sof(H19A)=Sof(H19B)=Sof(C30)=Sof(H30)=Sof(H33A)=Sof(H33B)=FVAR(5)
7.a Ternary CH refined with riding coordinates:
C30(H30), C31(H31), C31(H31A), C30A(H30A)
7.b Secondary CH2 refined with riding coordinates:
C19(H19A,H19B), C19(H19C,H19D), C22(H22A,H22B), C32(H32A,H32B), C33(H33A,
H33B), C33(H33C,H33D), C1(H1AA,H1AB), C1(H1BC,H1BD), C2(H2A,H2B), C3(H3A,H3B),
C4(H4A,H4B), C7(H7AB,H7AA), C7(H7BD,H7BC), C4AA(H4AC,H4AD), C2A(H2AA,H2AB),
C4A(H4AA,H4AB), C32A(H32C,H32D)
7.c Me refined with riding coordinates:
C6(H6AA,H6AB,H6AC), C6(H6BD,H6BE,H6BF)
7.d Aromatic/amide H refined with riding coordinates:
C15(H15), C15(H15A), C21(H21), C23(H23), C23(H23A), C24(H24), C29(H29),
C13A(H13A), C27A(H27A), C14A(H14A), C28A(H28A), C25A(H25A)
7.e Idealised Me refined as rotating group:
C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C6AA(H6AD,H6AE,H6AF), C8A(H8AA,H8AB,H8AC)

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