3Cl-nondecomposition

Table 1 Crystal data and structure refinement for 3Cl-nondecomposition.
Identification code 3Cl-nondecomposition
Empirical formula C42H41Cl3N2O6
Formula weight 776.12
Temperature/K 293(2)
Crystal system triclinic
Space group P-1
a/Å 7.722
b/Å 12.874
c/Å 21.477
α/° 84.25
β/° 84.18
γ/° 83.73
Volume/Å3 2102.8
Z 2
ρcalcg/cm3 1.226
μ/mm‑1 0.245
F(000) 812.0
Crystal size/mm3 0.15 × 0.1 × 0.1
Radiation Synchrotron Monochromator X-ray (λ = 0.68882)
2Θ range for data collection/° 1.854 to 46.64
Index ranges -8 ≤ h ≤ 8, -14 ≤ k ≤ 14, -24 ≤ l ≤ 24
Reflections collected 24179
Independent reflections 6278 [Rint = 0.1829, Rsigma = 0.1087]
Data/restraints/parameters 6278/154/489
Goodness-of-fit on F2 1.840
Final R indexes [I>=2σ (I)] R1 = 0.1561, wR2 = 0.4454
Final R indexes [all data] R1 = 0.1757, wR2 = 0.4645
Largest diff. peak/hole / e Å-3 0.53/-0.44

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for 3Cl-nondecomposition. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
Cl0A1383(4)5187(2)5720.2(11)66.0(9)
Cl3A-1001(4)1427(2)6766.2(14)69.2(9)
Cl1A414(5)2920(3)5560.4(13)81.5(11)
Cl6A4143(5)1473(3)6598.5(16)79.7(11)
Cl26263(4)5429(3)5840.7(14)80.3(11)
Cl7A5460(5)3156(3)5525.2(15)91.3(12)
O9AA2950(7)2778(4)9046(3)86.6(14)
O2AA-1160(6)3171(3)9695(2)76.0(12)
O4AA-1855(7)2633(4)8777(3)95.0(15)
O1BA564(9)6486(4)8171(2)102.2(18)
O35344(7)6490(4)8971(2)92.5(15)
O45176(9)6448(4)7926(3)111.8(19)
N5708(7)5743(4)7209(3)77.6(15)
C0AA368(8)5818(5)9501(3)67.9(15)
C5AA-240(8)4834(5)9349(3)68.3(15)
C8AA-546(8)4069(4)9878(3)67.0(15)
C0BA5178(9)5764(5)9525(3)74.2(17)
C2BA-698(8)3050(5)7457(4)75.6(17)
C64393(8)4090(5)8260(3)73.4(17)
C7-527(8)4349(5)8781(3)68.4(15)
C8-270(8)4081(5)7552(3)70.0(15)
C94687(8)4827(5)8685(3)74.7(17)
N103693(7)2427(4)8009(3)79.5(15)
C114700(8)4763(5)9370(3)70.8(16)
C12336(8)4773(5)7015(3)73.5(16)
C13-227(8)4653(5)8121(3)71.7(16)
C144305(8)3032(5)7427(4)78.1(18)
C15148(11)3386(7)6311(4)95(2)
C16559(9)4434(6)6391(3)78.7(17)
C175310(9)4780(6)7066(4)87(2)
C184680(8)4063(5)7568(4)77.1(17)
C19-498(10)2723(6)6846(4)86.7(19)
C201317(11)6705(6)6828(4)93(2)
C214566(8)3947(5)9878(3)78.8(19)
C224535(10)2726(7)6804(4)89(2)
C232964(9)1393(6)8083(4)85.5(19)
C24-1257(9)3291(5)9045(3)76.6(17)
C25392(9)5722(6)7870(3)80.1(18)
C265555(10)4488(6)6439(4)86.6(19)
C273626(8)3049(5)8512(4)76.7(17)
C285129(10)5967(5)8449(4)82.7(19)
C295153(12)3491(7)6294(4)102(2)
C30-205(14)7443(9)6516(6)147(4)
C314193(14)421(7)8236(7)163(5)
C32-1776(19)7776(12)6924(7)130(4)
C335445(18)424(11)8717(9)156(6)
C16969(18)-485(9)8729(9)198(6)
C2-3409(18)8232(13)6586(8)194(7)
C3540(30)8492(16)6237(15)397(18)
C42990(20)-497(12)8478(10)157(5)
C2AA1900(30)8400(20)5670(14)418(17)
C4AA8520(30)-1209(17)9573(11)258(10)
C1AA2310(20)-898(12)7902(10)160(6)
C3AA7740(30)-353(17)9370(11)262(9)
C6AA2690(40)9060(30)5080(16)454(19)
C7AA2540(40)10120(30)5336(19)470(20)
C4A3800(50)-660(20)8020(20)157(5)
C1AB2250(60)-1040(30)8460(30)160(6)
C32A-1810(50)7220(30)6450(20)130(4)
C33A6140(30)210(30)8180(18)156(6)
C16A559(9)4434(6)6391(3)78.7(17)
C15A148(11)3386(7)6311(4)95(2)
C19A-498(10)2723(6)6846(4)86.7(19)
C26A5555(10)4488(6)6439(4)86.6(19)
C29A5153(12)3491(7)6294(4)102(2)
C22A4535(10)2726(7)6804(4)89(2)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for 3Cl-nondecomposition. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
Cl0A82.4(18)68.4(17)44.7(13)0.7(11)-3.4(11)-2.8(13)
Cl3A88(2)50.0(15)75.1(18)-19.6(12)-22.7(14)-6.3(12)
Cl1A123(3)72.8(19)51.4(15)-16.9(13)-19.9(15)0.8(17)
Cl6A102(2)64.8(19)76(2)-23.0(15)-15.0(16)-4.9(15)
Cl281(2)92(2)61.3(17)13.4(15)5.3(13)-6.1(16)
Cl7A110(3)105(3)58.1(18)-13.1(16)-1.8(16)-4(2)
O9AA95(3)68(3)99(3)-9(2)3(3)-28(2)
O2AA86(3)63(2)80(3)-8(2)3(2)-22(2)
O4AA114(4)74(3)103(4)-15(3)-1(3)-40(3)
O1BA158(5)70(3)84(3)-5(2)-5(3)-46(3)
O3124(4)61(3)94(3)3(2)2(3)-31(2)
O4165(6)81(3)93(4)1(3)-4(3)-46(4)
N585(4)73(3)75(3)-1(3)-8(3)-12(3)
C0AA66(3)60(3)76(4)3(3)0(3)-15(3)
C5AA66(3)55(3)83(4)-8(3)4(3)-10(3)
C8AA70(4)52(3)78(4)-1(3)3(3)-13(3)
C0BA74(4)57(3)89(4)7(3)-1(3)-17(3)
C2BA68(4)66(4)95(5)-8(3)-13(3)-9(3)
C664(4)60(4)95(5)4(3)-13(3)-7(3)
C765(3)57(3)80(4)-1(3)1(3)-8(3)
C859(3)66(4)84(4)-5(3)-8(3)3(3)
C966(4)60(4)96(5)-1(3)0(3)-9(3)
N1082(3)63(3)93(4)-7(3)-13(3)-3(2)
C1163(3)53(3)94(4)-3(3)4(3)-11(3)
C1268(4)68(4)82(4)0(3)-8(3)0(3)
C1367(3)68(4)80(4)-5(3)-5(3)-6(3)
C1463(4)73(4)100(5)-14(4)-18(3)0(3)
C1778(4)84(5)95(5)4(4)-10(3)2(3)
C1862(4)67(4)99(5)5(3)-7(3)-4(3)
C20108(5)73(4)92(5)10(4)-4(4)-8(4)
C2175(4)56(3)106(5)-3(3)0(3)-19(3)
C2380(4)76(4)105(5)-13(4)-17(3)-15(3)
C2477(4)65(4)86(4)-5(3)7(3)-14(3)
C2578(4)73(4)86(4)5(3)-4(3)-7(3)
C2761(4)61(4)107(5)-7(3)-1(3)-9(3)
C2897(5)65(4)86(5)8(3)-19(4)-12(3)
C30117(6)124(8)176(10)51(7)17(6)9(5)
C31116(7)90(6)295(15)23(7)-100(8)-29(5)
C32132(7)121(9)120(9)28(7)0(6)15(6)
C3384(7)96(7)284(16)26(10)-29(9)-22(5)
C1126(8)92(7)359(17)71(9)-45(10)-3(6)
C2139(8)203(13)199(13)79(10)14(8)55(9)
C3162(13)256(19)710(40)320(30)-98(18)-37(13)
C4115(10)106(8)257(15)17(9)-57(9)-42(8)
C2AA186(16)315(19)700(40)350(20)-94(18)-84(15)
C4AA240(18)225(18)270(20)141(17)2(13)-17(13)
C1AA159(11)86(8)242(17)-51(12)15(12)-43(7)
C3AA186(14)236(17)340(20)106(16)-73(13)2(13)
C6AA290(20)330(20)700(40)340(30)-90(20)-120(20)
C7AA300(30)310(20)760(50)340(30)-140(30)-90(30)
C4A115(10)106(8)257(15)17(9)-57(9)-42(8)
C1AB159(11)86(8)242(17)-51(12)15(12)-43(7)
C32A132(7)121(9)120(9)28(7)0(6)15(6)
C33A84(7)96(7)284(16)26(10)-29(9)-22(5)

 

Table 4 Bond Lengths for 3Cl-nondecomposition.
AtomAtomLength/Å AtomAtomLength/Å
Cl0AC161.758(7) N10C231.489(9)
Cl3AC191.781(8) N10C271.402(9)
Cl1AC151.760(9) C11C211.441(9)
Cl2C261.763(8) C12C161.438(10)
O9AAC271.245(9) C13C251.535(10)
O2AAC8AA1.402(7) C14C181.455(10)
O2AAC241.397(8) C14C221.421(11)
O4AAC241.224(8) C15C161.449(11)
O1BAC251.256(9) C15C191.443(12)
O3C0BA1.441(8) C17C181.431(10)
O3C281.396(9) C17C261.424(11)
O4C281.226(8) C20C301.588(13)
N5C121.423(9) C21C0BA21.409(10)
N5C201.506(9) C22C291.477(12)
N5C251.414(9) C23C311.516(12)
C0AAC5AA1.475(9) C30C321.473(17)
C0AAC8AA11.377(9) C30C31.57(2)
C5AAC8AA1.446(9) C30C32A1.33(4)
C5AAC71.471(10) C31C331.485(15)
C8AAC0AA11.377(9) C31C41.596(14)
C0BAC111.457(9) C31C4A1.574(19)
C0BAC2121.409(10) C31C33A1.496(19)
C2BAC81.441(9) C32C21.550(18)
C2BAC191.405(11) C33C11.567(19)
C6C91.432(10) C1C3AA1.585(17)
C6C181.484(10) C1C33A1.555(19)
C6C271.550(9) C2C32A1.72(4)
C7C131.434(9) C3C2AA1.528(19)
C7C241.563(9) C4C1AA1.545(17)
C8C121.456(9) C2AAC6AA1.561(18)
C8C131.494(10) C4AAC3AA1.26(2)
C9C111.466(10) C6AAC7AA1.51(2)
C9C281.566(9) C4AC1AB1.54(2)
N10C141.469(9)    

1-X,1-Y,2-Z; 21-X,1-Y,2-Z

 

Table 5 Bond Angles for 3Cl-nondecomposition.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
C24O2AAC8AA108.9(5) C15C16Cl0A117.5(5)
C28O3C0BA108.5(5) C26C17C18120.2(8)
C12N5C20130.3(6) C14C18C6107.2(6)
C25N5C12109.2(5) C17C18C6133.7(7)
C25N5C20120.5(6) C17C18C14119.0(7)
C8AA1C0AAC5AA118.0(5) C2BAC19Cl3A116.9(6)
C8AAC5AAC0AA115.4(6) C2BAC19C15121.8(7)
C8AAC5AAC7107.1(5) C15C19Cl3A121.2(6)
C7C5AAC0AA137.4(6) N5C20C30113.8(7)
O2AAC8AAC5AA111.6(5) C0BA2C21C11115.5(6)
C0AA1C8AAO2AA121.7(5) C14C22C29118.1(7)
C0AA1C8AAC5AA126.7(6) N10C23C31117.9(6)
O3C0BAC11110.9(6) O2AAC24C7108.2(5)
C212C0BAO3121.4(5) O4AAC24O2AA121.2(6)
C212C0BAC11127.7(6) O4AAC24C7130.6(7)
C19C2BAC8119.4(7) O1BAC25N5123.2(6)
C9C6C18134.0(6) O1BAC25C13128.5(6)
C9C6C27120.3(6) N5C25C13108.2(6)
C18C6C27105.6(6) C17C26Cl2117.7(6)
C5AAC7C24103.7(5) O9AAC27C6129.5(6)
C13C7C5AA133.5(6) O9AAC27N10122.4(6)
C13C7C24122.8(6) N10C27C6108.0(6)
C2BAC8C12119.6(6) O3C28C9108.3(6)
C2BAC8C13133.8(6) O4C28O3119.5(6)
C12C8C13106.6(6) O4C28C9131.9(7)
C6C9C11133.0(6) C32C30C20118.0(10)
C6C9C28121.9(6) C32C30C3104.6(14)
C11C9C28105.0(6) C3C30C20108.2(11)
C14N10C23128.5(6) C32AC30C20127.6(18)
C27N10C14109.0(5) C32AC30C3124.0(19)
C27N10C23121.9(6) C23C31C4106.5(9)
C0BAC11C9107.0(5) C23C31C4A118.8(19)
C21C11C0BA116.7(6) C33C31C23120.0(10)
C21C11C9135.8(6) C33C31C4106.2(11)
N5C12C8110.8(6) C33AC31C23132.6(15)
N5C12C16128.1(6) C33AC31C4A97(2)
C16C12C8121.0(6) C30C32C2116.2(13)
C7C13C8132.6(6) C31C33C1116.5(14)
C7C13C25122.1(6) C33C1C3AA101.2(14)
C8C13C25105.2(6) C33AC1C3AA139(2)
C18C14N10109.7(6) C2AAC3C30115.6(18)
C22C14N10128.6(6) C1AAC4C31108.5(13)
C22C14C18121.7(7) C3C2AAC6AA142(2)
C16C15Cl1A120.4(6) C4AAC3AAC1110(2)
C19C15Cl1A119.7(7) C7AAC6AAC2AA100(2)
C19C15C16120.0(7) C1ABC4AC31108(3)
C12C16Cl0A124.3(5) C30C32AC2114(3)
C12C16C15118.2(6) C31C33AC1116.6(18)

1-X,1-Y,2-Z; 21-X,1-Y,2-Z

 

Table 6 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for 3Cl-nondecomposition.
AtomxyzU(eq)
H0AA6236346918881
H2BA-11022605779691
H2BB-11022605779691
H17A556154407149104
H17556154407149104
H20A219664856499111
H20B186771067098111
H2143263274981695
H22430420626720106
H23A247013077696103
H23B200614198412103
H29527833235879122
H30-56670976172176
H30A-59577386916176
H31A39263078693195
H3148652337845195
H32A-147983017179156
H32B-208671767208156
H33A47903999128187
H33B595710868653187
H1AA7835-3928373237
H1AB6534-11668733237
H1A7922-8998510237
H1B6094-9698860237
H2AA-314488486318291
H2AB-435984146893291
H2AC-373877186338291
H2A-341584147009291
H2B-453080196527291
H2C-317588306297291
H3A-42489916116476
H3B107187766566476
H4A3660-10648706188
H4B2011-2358758188
H2AD154778145483501
H2AE294481245870501
H4AA9083-15699226387
H4AB7687-16359808387
H4AC9375-10769841387
H1AC1608-3407689240
H1AD1624-14708039240
H1AE3290-11357620240
H3AA85421829304314
H3AB6792-1339677314
H6AA389388114961545
H6AB200390714724545
H7AA1338103185482711
H7AB2918106375010711
H7AC3253100895679711
H4AD3501-5677592188
H4AE4815-11658052188
H1AF2591-11958881240
H1AG1910-16678318240
H1AH1280-5088459240
H32C-206866156745156
H32D-185170196031156
H33C66318848139187
H33D6504-1157794187
H16A9574874604994
H15A30031425914115
H19A-79120606786104
H26A598749566117104

 

Table 7 Atomic Occupancy for 3Cl-nondecomposition.
AtomOccupancy AtomOccupancy AtomOccupancy
Cl0A0.506(3) Cl3A0.506(3) Cl1A0.506(3)
Cl6A0.494(3) Cl20.494(3) Cl7A0.494(3)
H2BA0.506(3) H2BB0.494(3) C150.506(3)
C160.506(3) H17A0.494(3) H170.506(3)
C190.506(3) C220.506(3) H220.506(3)
C260.494(3) C290.506(3) H290.506(3)
H300.722(9) H30A0.278(9) H31A0.278(9)
H310.722(9) C320.722(9) H32A0.722(9)
H32B0.722(9) C330.722(9) H33A0.722(9)
H33B0.722(9) H1AA0.722(9) H1AB0.722(9)
H1A0.278(9) H1B0.278(9) H2AA0.722(9)
H2AB0.722(9) H2AC0.722(9) H2A0.278(9)
H2B0.278(9) H2C0.278(9) C40.722(9)
H4A0.722(9) H4B0.722(9) C1AA0.722(9)
H1AC0.722(9) H1AD0.722(9) H1AE0.722(9)
C4A0.278(9) H4AD0.278(9) H4AE0.278(9)
C1AB0.278(9) H1AF0.278(9) H1AG0.278(9)
H1AH0.278(9) C32A0.278(9) H32C0.278(9)
H32D0.278(9) C33A0.278(9) H33C0.278(9)
H33D0.278(9) C16A0.494(3) H16A0.494(3)
C15A0.494(3) H15A0.494(3) C19A0.494(3)
H19A0.494(3) C26A0.506(3) H26A0.506(3)
C29A0.494(3) C22A0.494(3)   

Experimental

Single crystals of C42H41Cl3N2O6 [3Cl-nondecomposition] 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 [3Cl-nondecomposition]

Crystal Data for C42H41Cl3N2O6 (=776.12 g/mol): triclinic, space group P-1 (no. 2), a = 7.722 Å, b = 12.874 Å, c = 21.477 Å, α = 84.25°, β = 84.18°, γ = 83.73°, = 2102.8 Å3, Z = 2, T = 293(2) K, μ(Synchrotron Monochromator X-ray) = 0.245 mm-1, Dcalc = 1.226 g/cm3, 24179 reflections measured (1.854° ≤ 2Θ ≤ 46.64°), 6278 unique (Rint = 0.1829, Rsigma = 0.1087) which were used in all calculations. The final R1 was 0.1561 (I > 2σ(I)) and wR2 was 0.4645 (all data).

Refinement model description

Number of restraints - 154, 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
{C16, C16A}
{C15, C15A}
{C19A, C19}
{C26A, C26}
{C29, C29A}
{C22, C22A}
3. Restrained distances
C7AA-C6AA
1.55 with sigma of 0.02
C4-C1AA = C4-C31 = C33-C31 = C3AA-C1
1.55 with sigma of 0.02
C4A-C31 = C4A-C1AB
1.55 with sigma of 0.02
C33A-C1 = C33A-C31
1.55 with sigma of 0.02
C6AA-C2AA
1.55 with sigma of 0.02
C3-C2AA
1.55 with sigma of 0.02
4. Rigid bond restraints
C30, C32, C2, C32A
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C31, C4, C1AA, C4A, C1AB
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C33, C1, C4AA, C3AA, C33A
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C3, C2AA, C6AA, C7AA
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C30 ≈ C32 ≈ C2 ≈ C32A: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C31 ≈ C4 ≈ C1AA ≈ C4A ≈ C1AB: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
C33 ≈ C1 ≈ C4AA ≈ C3AA ≈ C33A: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
C3 ≈ C2AA ≈ C6AA ≈ C7AA: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C4) = Uanis(C4A)
Uanis(C1AA) = Uanis(C1AB)
Uanis(C32) = Uanis(C32A)
Uanis(C33) = Uanis(C33A)
Uiso(C16) = Uiso(C16A)
Uiso(C15) = Uiso(C15A)
Uiso(C26) = Uiso(C26A)
Uiso(C26A) = Uiso(C26)
Uiso(C29) = Uiso(C29A)
Uiso(C22) = Uiso(C22A)
Uiso(C19) = Uiso(C19A)
Uiso(C19A) = Uiso(C19)
6. Others
Sof(Cl6A)=Sof(Cl2)=Sof(Cl7A)=Sof(H2BB)=Sof(H17A)=Sof(C26)=Sof(C16A)=Sof(H16A)=
Sof(C15A)=Sof(H15A)=Sof(C19A)=Sof(H19A)=Sof(C29A)=Sof(C22A)=1-FVAR(1)
Sof(Cl0A)=Sof(Cl3A)=Sof(Cl1A)=Sof(H2BA)=Sof(C15)=Sof(C16)=Sof(H17)=Sof(C19)=
Sof(C22)=Sof(H22)=Sof(C29)=Sof(H29)=Sof(C26A)=Sof(H26A)=FVAR(1)
Sof(H30A)=Sof(H31A)=Sof(H1A)=Sof(H1B)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C4A)=
Sof(H4AD)=Sof(H4AE)=Sof(C1AB)=Sof(H1AF)=Sof(H1AG)=Sof(H1AH)=Sof(C32A)=
Sof(H32C)=Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=1-FVAR(2)
Sof(H30)=Sof(H31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=
Sof(H1AA)=Sof(H1AB)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C4)=Sof(H4A)=Sof(H4B)=
Sof(C1AA)=Sof(H1AC)=Sof(H1AD)=Sof(H1AE)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
C30(H30), C30(H30A), C31(H31A), C31(H31)
7.b Secondary CH2 refined with riding coordinates:
C20(H20A,H20B), C23(H23A,H23B), C32(H32A,H32B), C33(H33A,H33B), C1(H1AA,H1AB),
C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C2AA(H2AD,H2AE), C3AA(H3AA,H3AB),
C6AA(H6AA,H6AB), C4A(H4AD,H4AE), C32A(H32C,H32D), C33A(H33C,H33D)
7.c Me refined with riding coordinates:
C2(H2AA,H2AB,H2AC), C2(H2A,H2B,H2C), C4AA(H4AA,H4AB,H4AC), C1AA(H1AC,H1AD,
H1AE), C7AA(H7AA,H7AB,H7AC), C1AB(H1AF,H1AG,H1AH)
7.d Aromatic/amide H refined with riding coordinates:
C0AA(H0AA), C2BA(H2BA), C2BA(H2BB), C17(H17A), C17(H17), C21(H21), C22(H22),
C29(H29), C16A(H16A), C15A(H15A), C19A(H19A), C26A(H26A)

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