6Cl

Table 1 Crystal data and structure refinement for 6Cl.
Identification code 6Cl
Empirical formula C42H38Cl6N2O6
Formula weight 879.44
Temperature/K 113.15
Crystal system triclinic
Space group P-1
a/Å 7.4787(6)
b/Å 12.4743(8)
c/Å 21.0321(14)
α/° 83.940(6)
β/° 82.931(6)
γ/° 82.882(6)
Volume/Å3 1924.1(2)
Z 2
ρcalcg/cm3 1.518
μ/mm‑1 4.512
F(000) 908.0
Crystal size/mm3 0.5 × 0.06 × 0.02
Radiation CuKα (λ = 1.54178)
2Θ range for data collection/° 7.172 to 125.124
Index ranges -8 ≤ h ≤ 7, -14 ≤ k ≤ 13, -19 ≤ l ≤ 23
Reflections collected 10560
Independent reflections 5943 [Rint = 0.0453, Rsigma = 0.0698]
Data/restraints/parameters 5943/136/483
Goodness-of-fit on F2 1.081
Final R indexes [I>=2σ (I)] R1 = 0.0793, wR2 = 0.1926
Final R indexes [all data] R1 = 0.1060, wR2 = 0.2132
Largest diff. peak/hole / e Å-3 0.72/-0.56

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for 6Cl. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
Cl14019.3(17)-3483.6(10)1755.6(6)43.6(3)
Cl25519(2)-1983.5(10)570.0(6)51.8(4)
Cl36466.7(18)283.7(10)739.6(6)44.4(3)
O15434(5)1568(3)3188.9(17)48.7(10)
O26954(5)2300(3)6212.7(16)44.3(9)
O36180(4)1824(2)5310.1(15)37.8(8)
N15684(5)829(3)2234.5(18)30.8(9)
C14518(6)-2204(4)1859(2)37.6(11)
C25194(6)-1533(4)1320(2)37.0(11)
C35606(6)-497(4)1414(2)33.7(11)
C45352(6)-138(4)2020(2)30.5(10)
C54697(6)-843(4)2563(2)30.0(10)
C64275(6)-1859(4)2463(2)33.1(11)
C75316(6)806(4)2891(2)33.5(11)
C84713(6)-280(4)3138(2)33.8(11)
C94406(6)-597(4)3783(2)37.6(12)
C106301(6)1665(4)5958(2)35.8(12)
C115583(6)906(4)5120(2)36.2(12)
C124728(6)-128(4)4358(2)36.7(11)
C135328(6)845(4)4495(2)36.5(12)
C146224(11)1836(7)1862(5)50.6(9)
C154719(9)2508(5)1504(3)50.6(9)
C163105(8)2824(7)2007(3)50.6(9)
C171428(10)3398(7)1723(4)50.6(9)
C185470(10)3524(6)1145(4)50.6(9)
C197022(10)3291(6)609(3)50.6(9)
C207399(12)4208(5)83(3)50.6(9)
C217714(11)5214(6)392(4)50.6(9)
C14'6349(17)1773(10)1860(10)50.1(17)
C15'4811(11)2683(7)1758(6)50.1(17)
C16'3139(11)2378(9)1505(7)50.1(17)
C17'1411(15)3187(10)1522(9)50.1(17)
C18'5540(18)3736(8)1456(5)50.1(17)
C19'6405(19)3620(8)763(5)50.1(17)
C20'7103(18)4692(8)479(5)50.1(17)
C21'8040(20)4711(12)-216(5)50.1(17)
Cl4852.8(17)3448.5(10)8383.5(6)43.1(3)
Cl5-557(2)1778.7(11)9454.3(6)53.5(4)
Cl6-1379.0(18)-484.9(11)9138.8(6)47.1(3)
O42142(4)2151(3)5934.7(15)38.4(8)
O5226(5)1535(3)3990.7(16)42.1(9)
O6-41(5)1531(3)2949.1(17)51.0(10)
N21375(5)2506(3)6985.2(18)31.8(9)
C22459(6)2199(4)8178(2)34.8(11)
C23-213(7)1443(4)8677(2)38.6(12)
C24-574(6)437(4)8525(2)33.9(11)
C25-295(6)146(4)7910(2)32.9(11)
C26362(6)879(4)7408(2)31.4(10)
C27742(6)1913(4)7556(2)30.8(10)
C281450(6)1893(4)6474(2)31.6(11)
C29670(6)854(4)6720(2)33.0(11)
C30393(6)103(4)6312(2)31.5(10)
C31297(6)207(4)5622(2)34.1(11)
C32421(6)1046(4)5122(2)34.4(11)
C33117(6)797(4)4530(2)32.5(11)
C34-48(7)1036(4)3469(2)37.2(12)
C352165(12)3548(6)6878(5)55.7(9)
C36776(9)4561(5)6804(4)55.7(9)
C371867(10)5547(6)6644(4)55.7(9)
C383090(10)5711(7)7145(4)55.7(9)
C39-341(9)4451(6)6252(4)55.7(9)
C40-1720(9)5423(6)6102(4)55.7(9)
C41-2877(10)5150(6)5598(4)55.7(9)
C42-3990(11)6161(6)5329(4)55.7(9)
C35'2242(19)3521(10)6898(7)36.1(15)
C36'1142(10)4424(7)6510(6)36.1(15)
C37'2240(15)5391(7)6306(5)36.1(15)
C38'2637(19)5944(10)6882(5)36.1(15)
C39'-753(11)4730(9)6850(5)36.1(15)
C40'-1953(15)5608(9)6475(4)36.1(15)
C41'-2210(16)5325(8)5801(4)36.1(15)
C42'-3384(16)6291(9)5490(7)36.1(15)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for 6Cl. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
Cl152.6(7)33.5(6)48.2(7)-6.9(5)-13.7(5)-7.3(5)
Cl281.4(9)42.4(7)34.8(6)-5.4(5)-14.5(6)-10.0(6)
Cl360.1(8)40.4(7)32.2(6)2.2(5)-6.8(5)-6.5(6)
O175(2)31.9(18)41.2(19)-5.5(15)-1.3(17)-16.9(16)
O257(2)36.9(18)41.5(19)-7.8(15)2.6(16)-18.9(16)
O341.4(18)33.3(17)38.9(18)-3.6(14)5.1(14)-13.7(14)
N130.8(19)26.8(19)36(2)-0.4(16)-5.6(16)-6.6(15)
C137(3)32(2)45(3)-4(2)-15(2)0(2)
C241(3)31(2)40(2)1(2)-15(2)-1(2)
C334(2)33(2)33(2)2.3(19)-8.9(19)1.6(19)
C422(2)29(2)39(2)1.9(18)-7.2(18)1.1(18)
C525(2)28(2)37(2)-1.2(18)-7.8(18)0.5(18)
C628(2)33(2)38(2)-1.0(19)-7.6(19)-2.0(19)
C734(2)30(2)37(3)-1(2)-6(2)-6.1(19)
C829(2)32(2)41(2)-4.2(19)-2(2)-4.9(19)
C937(3)31(2)43(2)-6(2)1(2)-3(2)
C1041(3)31(2)35(3)-6(2)6(2)-7(2)
C1138(3)32(3)38(3)-8(2)6(2)-9(2)
C1233(2)35(3)40(2)-6(2)1(2)1(2)
C1335(2)32(2)41(3)-5(2)5(2)-5(2)
C1451.0(18)44.7(17)53.9(19)-0.6(14)-4.2(14)-1.5(14)
C1551.0(18)44.7(17)53.9(19)-0.6(14)-4.2(14)-1.5(14)
C1651.0(18)44.7(17)53.9(19)-0.6(14)-4.2(14)-1.5(14)
C1751.0(18)44.7(17)53.9(19)-0.6(14)-4.2(14)-1.5(14)
C1851.0(18)44.7(17)53.9(19)-0.6(14)-4.2(14)-1.5(14)
C1951.0(18)44.7(17)53.9(19)-0.6(14)-4.2(14)-1.5(14)
C2051.0(18)44.7(17)53.9(19)-0.6(14)-4.2(14)-1.5(14)
C2151.0(18)44.7(17)53.9(19)-0.6(14)-4.2(14)-1.5(14)
C14'55(3)32(3)63(4)1(3)-5(3)-11(2)
C15'55(3)32(3)63(4)1(3)-5(3)-11(2)
C16'55(3)32(3)63(4)1(3)-5(3)-11(2)
C17'55(3)32(3)63(4)1(3)-5(3)-11(2)
C18'55(3)32(3)63(4)1(3)-5(3)-11(2)
C19'55(3)32(3)63(4)1(3)-5(3)-11(2)
C20'55(3)32(3)63(4)1(3)-5(3)-11(2)
C21'55(3)32(3)63(4)1(3)-5(3)-11(2)
Cl452.9(7)39.2(6)40.2(6)-9.9(5)-9.4(5)-7.5(5)
Cl577.9(9)54.0(8)29.2(6)-5.1(5)-4.7(6)-10.0(7)
Cl656.0(7)47.6(7)35.5(6)6.6(5)-3.1(5)-8.4(6)
O442.0(18)39.6(18)34.7(18)-2.3(14)1.3(14)-15.3(14)
O554(2)37.6(18)36.5(18)0.1(15)-5.6(15)-13.0(15)
O681(3)37.9(19)38.1(19)0.6(16)-11.0(17)-22.3(17)
N231.2(19)29(2)36(2)-0.8(16)-7.9(16)-3.8(16)
C2229(2)38(2)38(2)-5.2(19)-10.6(19)1.7(19)
C2342(3)46(3)29(2)-2(2)-10(2)-1(2)
C2433(2)31(2)36(2)4.1(19)-7.7(19)-0.1(19)
C2529(2)35(2)35(2)-1.3(19)-9.9(19)-2.4(19)
C2627(2)32(2)35(2)-1.0(18)-10.2(18)-1.9(18)
C2724(2)35(2)33(2)0.1(19)-9.3(18)-0.1(18)
C2828(2)30(2)38(2)-3.6(19)-6.5(19)-4.7(18)
C2931(2)30(2)38(2)2.5(18)-10.1(19)-4.0(19)
C3030(2)30(2)33(2)-1.5(18)-0.7(19)-6.7(19)
C3128(2)35(3)39(2)0(2)-3.2(19)-5.7(19)
C3234(2)33(2)37(2)-0.9(19)-2(2)-11(2)
C3333(2)30(2)33(2)3(2)-1.0(19)-5.8(19)
C3443(3)34(3)36(3)-5(2)-5(2)-9(2)
C3558.6(18)43.6(17)70(2)1.0(14)-26.3(15)-11.7(13)
C3658.6(18)43.6(17)70(2)1.0(14)-26.3(15)-11.7(13)
C3758.6(18)43.6(17)70(2)1.0(14)-26.3(15)-11.7(13)
C3858.6(18)43.6(17)70(2)1.0(14)-26.3(15)-11.7(13)
C3958.6(18)43.6(17)70(2)1.0(14)-26.3(15)-11.7(13)
C4058.6(18)43.6(17)70(2)1.0(14)-26.3(15)-11.7(13)
C4158.6(18)43.6(17)70(2)1.0(14)-26.3(15)-11.7(13)
C4258.6(18)43.6(17)70(2)1.0(14)-26.3(15)-11.7(13)
C35'32(3)38(3)43(3)-4(2)-11(2)-14(2)
C36'32(3)38(3)43(3)-4(2)-11(2)-14(2)
C37'32(3)38(3)43(3)-4(2)-11(2)-14(2)
C38'32(3)38(3)43(3)-4(2)-11(2)-14(2)
C39'32(3)38(3)43(3)-4(2)-11(2)-14(2)
C40'32(3)38(3)43(3)-4(2)-11(2)-14(2)
C41'32(3)38(3)43(3)-4(2)-11(2)-14(2)
C42'32(3)38(3)43(3)-4(2)-11(2)-14(2)

 

Table 4 Bond Lengths for 6Cl.
AtomAtomLength/Å AtomAtomLength/Å
Cl1C11.725(5) Cl4C221.729(5)
Cl2C21.710(5) Cl5C231.712(5)
Cl3C31.737(5) Cl6C241.738(5)
O1C71.211(6) O4C281.215(5)
O2C101.185(6) O5C331.385(5)
O3C101.368(6) O5C341.365(6)
O3C111.391(6) O6C341.198(6)
N1C41.392(6) N2C271.403(6)
N1C71.372(6) N2C281.376(6)
N1C141.482(10) N2C351.479(10)
N1C14'1.452(15) N2C35'1.478(15)
C1C21.415(7) C22C231.421(7)
C1C61.369(7) C22C271.378(6)
C2C31.404(7) C23C241.394(7)
C3C41.378(7) C24C251.363(7)
C4C51.440(6) C25C261.404(6)
C5C61.386(6) C26C271.428(7)
C5C81.463(7) C26C291.441(6)
C7C81.502(6) C28C291.504(6)
C8C91.372(7) C29C301.385(7)
C9C1011.517(7) C30C311.451(7)
C9C121.456(7) C30C3421.491(6)
C10C911.517(7) C31C321.406(6)
C11C1211.403(7) C31C3321.405(7)
C11C131.362(7) C32C331.366(7)
C12C1111.403(7) C33C3121.405(7)
C12C131.413(7) C34C3021.491(6)
C14C151.542(8) C35C361.540(7)
C15C161.545(7) C36C371.545(7)
C15C181.536(7) C36C391.539(7)
C16C171.520(8) C37C381.522(8)
C18C191.538(7) C39C401.524(7)
C19C201.533(7) C40C411.536(8)
C20C211.528(8) C41C421.520(7)
C14'C15'1.531(9) C35'C36'1.535(9)
C15'C16'1.521(9) C36'C37'1.538(8)
C15'C18'1.531(9) C36'C39'1.530(8)
C16'C17'1.537(9) C37'C38'1.533(9)
C18'C19'1.534(9) C39'C40'1.542(9)
C19'C20'1.531(9) C40'C41'1.536(9)
C20'C21'1.541(9) C41'C42'1.537(9)

11-X,-Y,1-Z; 2-X,-Y,1-Z

 

Table 5 Bond Angles for 6Cl.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
C10O3C11108.2(3) C34O5C33108.9(4)
C4N1C14129.8(5) C27N2C35130.9(5)
C4N1C14'128.5(9) C27N2C35'129.4(7)
C7N1C4110.8(4) C28N2C27109.8(4)
C7N1C14119.2(5) C28N2C35118.6(5)
C7N1C14'120.6(9) C28N2C35'119.6(7)
C2C1Cl1119.6(4) C23C22Cl4118.1(4)
C6C1Cl1119.4(4) C27C22Cl4123.0(4)
C6C1C2121.1(4) C27C22C23118.9(4)
C1C2Cl2120.5(4) C22C23Cl5119.6(4)
C3C2Cl2120.7(4) C24C23Cl5121.0(4)
C3C2C1118.8(4) C24C23C22119.4(4)
C2C3Cl3116.9(4) C23C24Cl6119.0(4)
C4C3Cl3122.4(4) C25C24Cl6118.9(4)
C4C3C2120.7(4) C25C24C23122.1(4)
N1C4C5109.1(4) C24C25C26119.7(4)
C3C4N1131.3(4) C25C26C27119.0(4)
C3C4C5119.6(4) C25C26C29133.1(4)
C4C5C8107.0(4) C27C26C29107.8(4)
C6C5C4119.3(4) N2C27C26109.1(4)
C6C5C8133.7(4) C22C27N2130.0(4)
C1C6C5120.6(4) C22C27C26120.9(4)
O1C7N1123.3(4) O4C28N2124.0(4)
O1C7C8128.7(4) O4C28C29128.0(4)
N1C7C8108.0(4) N2C28C29107.8(4)
C5C8C7105.0(4) C26C29C28105.1(4)
C9C8C5132.6(4) C30C29C26132.9(4)
C9C8C7122.3(4) C30C29C28122.1(4)
C8C9C101123.0(4) C29C30C31131.1(4)
C8C9C12133.1(5) C29C30C342124.0(4)
C12C9C101103.8(4) C31C30C342104.9(4)
O2C10O3119.8(4) C32C31C30135.8(4)
O2C10C91131.3(5) C332C31C30106.5(4)
O3C10C91108.9(4) C332C31C32117.6(4)
O3C11C121111.7(4) C33C32C31116.0(4)
C13C11O3120.9(4) O5C33C312111.2(4)
C13C11C121127.4(4) C32C33O5122.5(4)
C111C12C9107.0(4) C32C33C312126.3(4)
C111C12C13116.7(4) O5C34C302108.5(4)
C13C12C9136.2(5) O6C34O5120.4(4)
C11C13C12115.9(4) O6C34C302131.1(5)
N1C14C15114.8(6) N2C35C36114.8(6)
C14C15C16108.1(6) C35C36C37106.9(6)
C18C15C14108.9(6) C39C36C35109.1(6)
C18C15C16110.9(6) C39C36C37110.4(6)
C17C16C15114.6(6) C38C37C36115.2(6)
C15C18C19114.6(6) C40C39C36115.0(6)
C20C19C18117.8(6) C39C40C41109.2(6)
C21C20C19109.5(6) C42C41C40111.0(6)
N1C14'C15'111.5(9) N2C35'C36'111.4(10)
C14'C15'C18'111.5(9) C35'C36'C37'110.6(9)
C16'C15'C14'116.9(9) C39'C36'C35'112.5(9)
C16'C15'C18'117.0(10) C39'C36'C37'114.1(8)
C15'C16'C17'119.2(10) C38'C37'C36'112.4(9)
C15'C18'C19'111.0(9) C36'C39'C40'115.1(9)
C20'C19'C18'109.2(8) C41'C40'C39'113.9(9)
C19'C20'C21'116.1(9) C40'C41'C42'107.1(9)

11-X,-Y,1-Z; 2-X,-Y,1-Z

 

Table 6 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for 6Cl.
AtomxyzU(eq)
H63812-2320281840
H1355401421417244
H14A72721641154461
H14B66312296216061
H1543222064118961
H16A27722158227161
H16B35003302229761
H17A4853588207276
H17B9812917145576
H17C17394060146176
H18A59103936146061
H18B4468399195461
H19A8149306781461
H19B6763266339861
H20A84843976-21161
H20B63554381-17261
H21A791558075676
H21B8781504862776
H21C6649543169076
H14C69421564143760
H14D72692041208660
H15'43492855220760
H16C28201694175260
H16D34882217105360
H17D5822994190475
H17E8183161113575
H17F17303921153975
H18C64553924171560
H18D45364333145760
H19C7422303075960
H19D5497343250060
H20C7970487675960
H20D6066526849360
H21D83775440-35975
H21E72114517-50075
H21F91354189-23275
H25-544-549782240
H326991744519241
H35A30433535648567
H35B28473613724467
H36-414639721467
H37A26255464622867
H37B10046210658867
H38A37096358700884
H38B39925075719284
H38C23565804755984
H39A5034331585867
H39B-9913800636167
H40A-10856063593467
H40B-25085601649967
H41A-20764819524467
H41B-36994615579967
H42A-47335964501684
H42B-31756681511784
H42C-47806491568084
H35C34793385667243
H35D23513759732543
H36'9624119610443
H37C34015136605943
H37D15575928601943
H38D33696539673054
H38E33045414717054
H38F14936232711654
H39C-6244988727043
H39D-13834069693943
H40C-31585726672743
H40D-14026298643243
H41C-28204658583343
H41D-10215202554043
H42D-35536147505354
H42E-27796949547154
H42F-45676392574754

 

Table 7 Atomic Occupancy for 6Cl.
AtomOccupancy AtomOccupancy AtomOccupancy
C140.652(5) H14A0.652(5) H14B0.652(5)
C150.652(5) H150.652(5) C160.652(5)
H16A0.652(5) H16B0.652(5) C170.652(5)
H17A0.652(5) H17B0.652(5) H17C0.652(5)
C180.652(5) H18A0.652(5) H18B0.652(5)
C190.652(5) H19A0.652(5) H19B0.652(5)
C200.652(5) H20A0.652(5) H20B0.652(5)
C210.652(5) H21A0.652(5) H21B0.652(5)
H21C0.652(5) C14'0.348(5) H14C0.348(5)
H14D0.348(5) C15'0.348(5) H15'0.348(5)
C16'0.348(5) H16C0.348(5) H16D0.348(5)
C17'0.348(5) H17D0.348(5) H17E0.348(5)
H17F0.348(5) C18'0.348(5) H18C0.348(5)
H18D0.348(5) C19'0.348(5) H19C0.348(5)
H19D0.348(5) C20'0.348(5) H20C0.348(5)
H20D0.348(5) C21'0.348(5) H21D0.348(5)
H21E0.348(5) H21F0.348(5) C350.682(5)
H35A0.682(5) H35B0.682(5) C360.682(5)
H360.682(5) C370.682(5) H37A0.682(5)
H37B0.682(5) C380.682(5) H38A0.682(5)
H38B0.682(5) H38C0.682(5) C390.682(5)
H39A0.682(5) H39B0.682(5) C400.682(5)
H40A0.682(5) H40B0.682(5) C410.682(5)
H41A0.682(5) H41B0.682(5) C420.682(5)
H42A0.682(5) H42B0.682(5) H42C0.682(5)
C35'0.318(5) H35C0.318(5) H35D0.318(5)
C36'0.318(5) H36'0.318(5) C37'0.318(5)
H37C0.318(5) H37D0.318(5) C38'0.318(5)
H38D0.318(5) H38E0.318(5) H38F0.318(5)
C39'0.318(5) H39C0.318(5) H39D0.318(5)
C40'0.318(5) H40C0.318(5) H40D0.318(5)
C41'0.318(5) H41C0.318(5) H41D0.318(5)
C42'0.318(5) H42D0.318(5) H42E0.318(5)
H42F0.318(5)     

Experimental

Single crystals of C42H38Cl6N2O6 [6Cl] were []. A suitable crystal was selected and [] on a diffractometer. The crystal was kept at 113.15 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 [6Cl]

Crystal Data for C42H38Cl6N2O6 (=879.44 g/mol): triclinic, space group P-1 (no. 2), a = 7.4787(6) Å, b = 12.4743(8) Å, c = 21.0321(14) Å, α = 83.940(6)°, β = 82.931(6)°, γ = 82.882(6)°, = 1924.1(2) Å3, Z = 2, T = 113.15 K, μ(CuKα) = 4.512 mm-1, Dcalc = 1.518 g/cm3, 10560 reflections measured (7.172° ≤ 2Θ ≤ 125.124°), 5943 unique (Rint = 0.0453, Rsigma = 0.0698) which were used in all calculations. The final R1 was 0.0793 (I > 2σ(I)) and wR2 was 0.2132 (all data).

Refinement model description

Number of restraints - 136, 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
C14-C15 = C15-C16 = C16-C17 = C15-C18 = C18-C19 = C19-C20 = C20-C21
1.54 with sigma of 0.01
C14'-C15' = C15'-C16' = C16'-C17'
1.54 with sigma of 0.01
C15'-C18' = C18'-C19' = C19'-C20' = C20'-C21'
1.54 with sigma of 0.01
C35'-C36' = C36'-C37' = C37'-C38'
1.54 with sigma of 0.01
C36'-C39' = C39'-C40' = C40'-C41' = C41'-C42'
1.54 with sigma of 0.01
C35-C36 = C36-C37 = C37-C38 = C36-C39 = C39-C40 = C40-C41 = C41-C42
1.54 with sigma of 0.01
3. Rigid bond restraints
C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
C18, C19, C20, C21, C14', C15', C16', C17', C18', C19', C20', C21', C22, C23,
C24, C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C39,
C40, C41, C42, C35', C36', C37', C38', C39', C40', C41', C42'
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19) =
Uanis(C20) = Uanis(C21)
Uanis(C14') = Uanis(C15') = Uanis(C16') = Uanis(C17') = Uanis(C18') =
Uanis(C19') = Uanis(C20') = Uanis(C21')
Uanis(C35') = Uanis(C36') = Uanis(C37') = Uanis(C38') = Uanis(C39') =
Uanis(C40') = Uanis(C41') = Uanis(C42')
Uanis(C35) = Uanis(C36) = Uanis(C37) = Uanis(C38) = Uanis(C39) = Uanis(C40) =
Uanis(C41) = Uanis(C42)
5. Others
Sof(C35')=Sof(H35C)=Sof(H35D)=Sof(C36')=Sof(H36')=Sof(C37')=Sof(H37C)=
Sof(H37D)=Sof(C38')=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39')=Sof(H39C)=
Sof(H39D)=Sof(C40')=Sof(H40C)=Sof(H40D)=Sof(C41')=Sof(H41C)=Sof(H41D)=
Sof(C42')=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37A)=Sof(H37B)=
Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=
Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=
Sof(H42C)=FVAR(1)
Sof(C14')=Sof(H14C)=Sof(H14D)=Sof(C15')=Sof(H15')=Sof(C16')=Sof(H16C)=
Sof(H16D)=Sof(C17')=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18')=Sof(H18C)=
Sof(H18D)=Sof(C19')=Sof(H19C)=Sof(H19D)=Sof(C20')=Sof(H20C)=Sof(H20D)=
Sof(C21')=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(2)
Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=
Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=
Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=
Sof(H21C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
C15(H15), C15'(H15'), C36(H36), C36'(H36')
6.b Secondary CH2 refined with riding coordinates:
C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
H20B), C14'(H14C,H14D), C16'(H16C,H16D), C18'(H18C,H18D), C19'(H19C,H19D),
C20'(H20C,H20D), C35(H35A,H35B), C37(H37A,H37B), C39(H39A,H39B), C40(H40A,
H40B), C41(H41A,H41B), C35'(H35C,H35D), C37'(H37C,H37D), C39'(H39C,H39D),
C40'(H40C,H40D), C41'(H41C,H41D)
6.c Me refined with riding coordinates:
C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C17'(H17D,H17E,H17F), C21'(H21D,
H21E,H21F), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C38'(H38D,H38E,H38F),
C42'(H42D,H42E,H42F)
6.d Aromatic/amide H refined with riding coordinates:
C6(H6), C13(H13), C25(H25), C32(H32)

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