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Threefold twinning in 1-{(R)-1-[(3-oxo-2-isoindolinoyl)methyl]-2-propenyl}-5-methyl-2,3-indolinedione, C21H16N2O4, has been reported recently [Trost et al. (2020). Org. Lett. 22, 2584–2589] but the twin characterization was not published. This twinning presents several interesting features. The crystal structure is monoclinic, but its lattice is metrically strongly pseudo-orthorhombic and underpins a strongly pseudo-hexagonal sublattice. Several possible twin laws are compatible with these metric specializations, among which the one found experimentally corresponds to a trichromatic point group. Twinning is by reticular pseudo-merohedry with twin index 2 and zero obliquity but a non-zero twin misfit. The twin lattice coincides with the pseudo-hexagonal sublattice of the individual domain, which justifies the adoption of the unconventional setting B21 of the space group.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520620008021/dk5096sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520620008021/dk5096Isup2.hkl
Contains datablock I

CCDC reference: 1981346

Computing details top

Data collection: APEX3 (Bruker-AXS, 2016); cell refinement: APEX3 (Bruker-AXS, 2016); data reduction: APEX3 (Bruker-AXS, 2016); program(s) used to solve structure: SHELXD (Sheldrick, 2008); program(s) used to refine structure: XL (Sheldrick, 2008); molecular graphics: Olex2 (Dolomanov et al., 2009); software used to prepare material for publication: Olex2 (Dolomanov et al., 2009).

(I) top
Crystal data top
(C21H16N2O4)F(000) = 4512
Mr = 360.69Dx = 1.387 Mg m3
Monoclinic, B2ybCu Kα radiation, λ = 1.54178 Å
a = 15.5993 (8) ÅCell parameters from 9604 reflections
b = 49.062 (2) Åθ = 3.4–78.5°
c = 15.6099 (8) ŵ = 0.80 mm1
β = 119.896 (2)°T = 100 K
V = 10357.0 (9) Å3Hexagonal, clear orange
Z = 240.68 × 0.07 × 0.07 mm
Data collection top
D8 Venture
diffractometer
43677 independent reflections
Radiation source: microfocus sealed X-ray tube, Incoatec Iµs39928 reflections with I > 2σ(I)
Mirror optics monochromatorRint = 0.058
Detector resolution: 7.3910 pixels mm-1θmax = 80.2°, θmin = 1.8°
ω and φ scansh = 1819
Absorption correction: multi-scan
'SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction. wR2(int) was 0.1413 before and 0.0816 after correction. The Ratio of minimum to maximum transmission is 0.6319. The λ/2 correction factor is Not present.'
k = 6262
Tmin = 0.208, Tmax = 0.330l = 1919
349707 measured reflections
Refinement top
Refinement on F2H-atom parameters constrained
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0593P)2 + 4.2575P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.044(Δ/σ)max = 0.001
wR(F2) = 0.121Δρmax = 0.21 e Å3
S = 1.08Δρmin = 0.24 e Å3
43677 reflectionsExtinction correction: SHELXL-2018/3 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
1468 parametersExtinction coefficient: 0.00019 (3)
1 restraintAbsolute structure: Flack x determined using 9960 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
Primary atom site location: dualAbsolute structure parameter: 0.00 (5)
Hydrogen site location: inferred from neighbouring sites
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. This structure is a three-component twin with pseudohexagonal symmetry: lattice parameter a is nearly equivalent to c, and angle beta is nearly 120deg. It was first solved and refined in P2(1) with the same lattice parameters as here (referred to as the large unit cell), but the refinement never converged and required an excessive number of restraints. LIST 8 in SHELXL was used to write a "detwinned" fcf file and reconstruct a hkl file for a single twin component (with Fo-squared for the large unit cell). XPREP suggested that the large unit cell is B-centered. Next, a half-sized cell with both beta 90deg and 120deg was tested in both settings (P2(1) and B2(1)). Both solved easily with SHELXD, proving that the unit cell is half-size. However, the "detwinned" datasets are fully merged, and therefore mask the unusual complexity of the twinning.

The two options were: 1) Reindex the data so that a' = 0.5a+0.5c. However, SHELXL will not work on this unless the three-fold twinning is handled with HKLF5. An accurate HKLF5 cannot be produced for this structure due to limitations of TWINABS. 2) B-centering: use unconventional space group B2(1). This allows use of the large pseudo-hexagonal unit cell and the TWIN/BASF law from our refinement in P2(1). It solved easily in B2(1) using SHELXD and refined well: it converged quickly and without any restraints at all.

Thus the structure is refined in B2(1).

Refined as a 3-component twin. 1. Twinned data refinement Scales: 0.2514 0.3729 0.3757 2. 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 3.a Ternary CH refined with riding coordinates: C10(H10), C10(H10), C10(H10), C10(H10), C10(H10), C10(H10) 3.b Secondary CH2 refined with riding coordinates: C9(H9A,H9B), C9(H9A,H9B), C9(H9A,H9B), C9(H9A,H9B), C9(H9A,H9B), C9(H9A,H9B) 3.c Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C14(H14), C15(H15), C18(H18), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C14(H14), C15(H15), C18(H18), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C14(H14), C15(H15), C18(H18), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C14(H14), C15(H15), C18(H18), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C14(H14), C15(H15), C18(H18), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C14(H14), C15(H15), C18(H18) 3.d X=CH2 refined with riding coordinates: C12(H12A,H12B), C12(H12A,H12B), C12(H12A,H12B), C12(H12A,H12B), C12(H12A, H12B), C12(H12A,H12B) 3.e Idealised Me refined as rotating group: C17(H17A,H17B,H17C), C17(H17A,H17B,H17C), C17(H17A,H17B,H17C), C17(H17A,H17B, H17C), C17(H17A,H17B,H17C), C17(H17A,H17B,H17C)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O1_10.7961 (3)0.69966 (8)0.3393 (3)0.0329 (9)
O2_10.6413 (3)0.75692 (8)0.0737 (3)0.0297 (8)
O3_10.4598 (3)0.70594 (9)0.0938 (3)0.0362 (9)
O4_10.4072 (3)0.65882 (10)0.1751 (3)0.0400 (10)
N1_10.7189 (3)0.72338 (8)0.1914 (3)0.0224 (9)
N2_10.5795 (4)0.67571 (9)0.1035 (3)0.0260 (9)
C1_10.7554 (4)0.72011 (11)0.2925 (4)0.0247 (11)
C2_10.7332 (4)0.74614 (11)0.3261 (4)0.0227 (10)
C3_10.7539 (5)0.75442 (12)0.4194 (4)0.0299 (12)
H3_10.7891800.7430860.4757030.036*
C4_10.7206 (5)0.77999 (12)0.4264 (5)0.0338 (13)
H4_10.7325320.7861230.4891820.041*
C5_10.6704 (5)0.79700 (12)0.3455 (5)0.0323 (13)
H5_10.6491340.8144410.3538050.039*
C6_10.6509 (5)0.78880 (12)0.2519 (5)0.0292 (11)
H6_10.6170390.8002970.1958310.035*
C7_10.6832 (4)0.76323 (11)0.2448 (4)0.0229 (11)
C8_10.6752 (4)0.74899 (11)0.1577 (4)0.0245 (10)
C9_10.7227 (4)0.70327 (10)0.1254 (4)0.0260 (10)
H9A_10.7658810.6879700.1645830.031*
H9B_10.7515200.7116130.0876900.031*
C10_10.6193 (4)0.69248 (10)0.0538 (4)0.0261 (10)
H10_10.5753850.7088200.0277530.031*
C11_10.6105 (4)0.67790 (10)0.0345 (3)0.0312 (11)
H11_10.5508080.6681150.0734330.037*
C12_10.6759 (4)0.67707 (10)0.0643 (4)0.0287 (11)
H12A_10.7369390.6864760.0282640.034*
H12B_10.6620130.6670650.1219390.034*
C13_10.6054 (4)0.64854 (11)0.1340 (4)0.0255 (11)
C14_10.6815 (4)0.63303 (10)0.1381 (4)0.0271 (10)
H14_10.7270060.6406870.1210680.032*
C15_10.6898 (4)0.60581 (10)0.1679 (4)0.0291 (10)
H15_10.7405400.5948720.1688340.035*
C16_10.6259 (4)0.59410 (9)0.1966 (3)0.0291 (10)
C17_10.6390 (4)0.56462 (10)0.2286 (4)0.0364 (11)
H17A_10.6833590.5635020.3002150.055*
H17B_10.6674280.5544090.1947960.055*
H17C_10.5745500.5568260.2116070.055*
C18_10.5523 (4)0.61051 (11)0.1959 (3)0.0285 (10)
H18_10.5091170.6032640.2165520.034*
C19_10.5427 (4)0.63723 (12)0.1651 (4)0.0282 (11)
C20_10.4735 (4)0.65862 (13)0.1557 (4)0.0305 (12)
C21_10.4994 (5)0.68399 (12)0.1126 (4)0.0290 (11)
O1_20.7783 (3)0.69920 (8)0.8077 (3)0.0367 (9)
O2_20.6199 (3)0.76242 (7)0.5627 (3)0.0314 (8)
O3_20.4390 (3)0.70446 (8)0.5831 (3)0.0303 (8)
O4_20.4284 (3)0.65756 (9)0.6950 (3)0.0342 (9)
N1_20.6996 (3)0.72657 (8)0.6686 (3)0.0244 (9)
N2_20.5651 (3)0.67852 (9)0.5865 (3)0.0222 (8)
C1_20.7393 (4)0.72060 (11)0.7693 (4)0.0273 (11)
C2_20.7218 (4)0.74555 (11)0.8126 (4)0.0263 (11)
C3_20.7464 (5)0.75127 (14)0.9088 (5)0.0366 (14)
H3_20.7823430.7387390.9610900.044*
C4_20.7158 (5)0.77638 (14)0.9248 (5)0.0403 (16)
H4_20.7307040.7809490.9899250.048*
C5_20.6647 (5)0.79493 (13)0.8502 (5)0.0364 (14)
H5_20.6451740.8118260.8649060.044*
C6_20.6413 (5)0.78933 (12)0.7537 (5)0.0301 (12)
H6_20.6065520.8020230.7016940.036*
C7_20.6712 (4)0.76439 (11)0.7375 (4)0.0241 (11)
C8_20.6574 (4)0.75260 (10)0.6446 (4)0.0234 (10)
C9_20.6974 (4)0.70825 (9)0.5950 (4)0.0249 (10)
H9A_20.7444420.6931020.6281300.030*
H9B_20.7181780.7181320.5531210.030*
C10_20.5926 (4)0.69664 (9)0.5299 (3)0.0233 (10)
H10_20.5460450.7124740.5088460.028*
C11_20.5756 (4)0.68273 (8)0.4372 (3)0.0240 (10)
H11_20.5115390.6755180.3948660.029*
C12_20.6425 (4)0.67965 (10)0.4095 (4)0.0313 (12)
H12A_20.7075150.6865620.4496270.038*
H12B_20.6255530.6705390.3493610.038*
C13_20.6085 (4)0.65289 (10)0.6249 (4)0.0199 (9)
C14_20.6855 (4)0.63998 (9)0.6209 (4)0.0213 (9)
H14_20.7177370.6483620.5896510.026*
C15_20.7142 (3)0.61425 (9)0.6642 (3)0.0222 (9)
H15_20.7663280.6050960.6613200.027*
C16_20.6691 (3)0.60133 (8)0.7120 (3)0.0229 (9)
C17_20.7039 (3)0.57378 (8)0.7588 (3)0.0285 (9)
H17A_20.7219180.5746930.8285370.043*
H17B_20.7617160.5682650.7539480.043*
H17C_20.6507800.5604310.7245250.043*
C18_20.5914 (3)0.61492 (9)0.7142 (3)0.0242 (9)
H18_20.5583740.6066290.7446750.029*
C19_20.5629 (4)0.64027 (10)0.6721 (4)0.0226 (10)
C20_20.4863 (4)0.65915 (11)0.6649 (4)0.0245 (10)
C21_20.4899 (4)0.68422 (11)0.6056 (4)0.0238 (10)
O1_50.4309 (3)0.36308 (7)0.2241 (3)0.0280 (8)
O2_50.6809 (2)0.42520 (7)0.3107 (3)0.0285 (7)
O3_50.6573 (2)0.37123 (6)0.1143 (2)0.0314 (7)
O4_50.5605 (2)0.32339 (7)0.0129 (2)0.0317 (7)
N1_50.5729 (3)0.38971 (8)0.2839 (3)0.0214 (8)
N2_50.6603 (3)0.34273 (7)0.2333 (3)0.0212 (7)
C1_50.4712 (4)0.38417 (9)0.2245 (4)0.0215 (10)
C2_50.4272 (4)0.40932 (9)0.1638 (3)0.0204 (9)
C3_50.3303 (3)0.41551 (9)0.0936 (3)0.0249 (9)
H3_50.2777320.4031980.0790700.030*
C4_50.3130 (4)0.44065 (11)0.0453 (3)0.0294 (10)
H4_50.2477360.4454340.0039860.035*
C5_50.3908 (4)0.45880 (10)0.0686 (4)0.0281 (11)
H5_50.3772740.4757800.0350500.034*
C6_50.4873 (4)0.45251 (9)0.1397 (3)0.0267 (9)
H6_50.5397530.4649310.1552550.032*
C7_50.5048 (4)0.42761 (9)0.1873 (4)0.0235 (10)
C8_50.5973 (3)0.41557 (9)0.2660 (3)0.0206 (9)
C9_50.6465 (3)0.37139 (9)0.3558 (3)0.0246 (9)
H9A_50.6130810.3558740.3676410.030*
H9B_50.6861690.3811290.4192320.030*
C10_50.7147 (3)0.36068 (8)0.3192 (3)0.0223 (8)
H10_50.7358200.3768850.2954650.027*
C11_50.8083 (3)0.34705 (8)0.3970 (3)0.0241 (8)
H11_50.8504220.3394190.3755620.029*
C12_50.8371 (3)0.34475 (9)0.4918 (3)0.0254 (9)
H12A_50.7975250.3520640.5167630.030*
H12B_50.8974990.3357820.5350800.030*
C13_50.6278 (3)0.31574 (9)0.2348 (3)0.0203 (9)
C14_50.6322 (4)0.30167 (10)0.3125 (4)0.0231 (10)
H14_50.6581840.3097770.3759450.028*
C15_50.5967 (4)0.27470 (10)0.2948 (4)0.0246 (10)
H15_50.6000660.2645590.3482780.030*
C16_50.5572 (4)0.26228 (10)0.2035 (4)0.0257 (10)
C17_50.5174 (4)0.23342 (10)0.1868 (4)0.0316 (11)
H17A_50.5362510.2249010.2505220.047*
H17B_50.5450820.2228870.1528830.047*
H17C_50.4451680.2338110.1459990.047*
C18_50.5516 (3)0.27723 (9)0.1246 (4)0.0239 (10)
H18_50.5244550.2692760.0608220.029*
C19_50.5864 (3)0.30390 (10)0.1409 (3)0.0231 (9)
C20_50.5902 (3)0.32415 (9)0.0754 (3)0.0243 (8)
C21_50.6403 (3)0.34973 (10)0.1402 (3)0.0257 (9)
O1_60.4152 (3)0.37056 (7)0.7024 (3)0.0273 (7)
O2_60.6828 (2)0.42809 (6)0.8522 (2)0.0234 (6)
O3_60.6965 (2)0.38121 (6)0.6769 (3)0.0328 (7)
O4_60.6237 (3)0.33553 (7)0.5338 (2)0.0357 (7)
N1_60.5617 (3)0.39456 (7)0.7950 (3)0.0194 (8)
N2_60.6771 (3)0.34914 (7)0.7746 (3)0.0216 (7)
C1_60.4640 (4)0.39107 (10)0.7180 (4)0.0212 (10)
C2_60.4362 (4)0.41762 (9)0.6629 (3)0.0191 (9)
C3_60.3478 (4)0.42628 (9)0.5825 (3)0.0248 (9)
H3_60.2917690.4146250.5523890.030*
C4_60.3442 (4)0.45274 (9)0.5476 (4)0.0255 (10)
H4_60.2849170.4593640.4929990.031*
C5_60.4277 (3)0.46941 (8)0.5929 (3)0.0238 (9)
H5_60.4237110.4873580.5683600.029*
C6_60.5168 (3)0.46066 (8)0.6730 (3)0.0229 (9)
H6_60.5733650.4721200.7025390.028*
C7_60.5190 (4)0.43468 (9)0.7073 (3)0.0197 (9)
C8_60.5990 (3)0.42019 (9)0.7923 (3)0.0193 (9)
C9_60.6197 (3)0.37469 (8)0.8716 (3)0.0211 (9)
H9A_60.5778150.3587490.8647750.025*
H9B_60.6424540.3829180.9374100.025*
C10_60.7095 (3)0.36534 (8)0.8638 (3)0.0198 (8)
H10_60.7406970.3821850.8554420.024*
C11_60.7879 (3)0.35138 (8)0.9567 (3)0.0242 (8)
H11_60.7908770.3560791.0171580.029*
C12_60.8518 (3)0.33339 (9)0.9606 (4)0.0305 (9)
H12A_60.8514000.3281100.9018620.037*
H12B_60.8985650.3256321.0222110.037*
C13_60.6388 (3)0.32232 (9)0.7600 (3)0.0195 (9)
C14_60.6243 (4)0.30655 (9)0.8239 (4)0.0215 (10)
H14_60.6385660.3133750.8866090.026*
C15_60.5879 (4)0.28013 (10)0.7946 (4)0.0240 (10)
H15_60.5786860.2689480.8390240.029*
C16_60.5647 (4)0.26958 (10)0.7028 (4)0.0240 (10)
C17_60.5234 (4)0.24104 (10)0.6742 (4)0.0339 (12)
H17A_60.5371650.2308390.7337380.051*
H17B_60.5545330.2318110.6410240.051*
H17C_60.4517870.2419700.6294410.051*
C18_60.5763 (4)0.28631 (10)0.6371 (3)0.0257 (10)
H18_60.5589370.2798410.5730670.031*
C19_60.6137 (3)0.31264 (9)0.6660 (3)0.0223 (9)
C20_60.6348 (3)0.33441 (10)0.6168 (3)0.0266 (9)
C21_60.6740 (3)0.35872 (9)0.6906 (3)0.0228 (8)
O1_30.4854 (2)0.53579 (6)0.5916 (2)0.0265 (6)
O2_30.5869 (3)0.58774 (6)0.4169 (3)0.0248 (7)
O3_30.4024 (3)0.53684 (7)0.2480 (3)0.0351 (8)
O4_30.2658 (3)0.48966 (8)0.1960 (3)0.0388 (9)
N1_30.5512 (3)0.55643 (7)0.5052 (3)0.0213 (7)
N2_30.5102 (3)0.50777 (7)0.3727 (3)0.0223 (7)
C1_30.4881 (3)0.55482 (8)0.5437 (3)0.0209 (8)
C2_30.4285 (3)0.58042 (8)0.5129 (3)0.0220 (8)
C3_30.3542 (3)0.58958 (8)0.5299 (3)0.0234 (8)
H3_30.3338000.5792280.5680040.028*
C4_30.3103 (3)0.61474 (9)0.4885 (3)0.0269 (10)
H4_30.2595680.6216320.4992850.032*
C5_30.3398 (4)0.62982 (10)0.4319 (4)0.0258 (10)
H5_30.3080410.6466370.4036770.031*
C6_30.4151 (4)0.62054 (9)0.4162 (4)0.0237 (10)
H6_30.4365680.6308720.3788830.028*
C7_30.4575 (3)0.59558 (8)0.4571 (3)0.0202 (9)
C8_30.5392 (3)0.58099 (9)0.4542 (3)0.0206 (9)
C9_30.6242 (3)0.53611 (8)0.5166 (3)0.0224 (8)
H9A_30.6249750.5211060.5593480.027*
H9B_30.6907510.5444980.5484770.027*
C10_30.5989 (3)0.52487 (8)0.4158 (3)0.0220 (8)
H10_30.5824090.5409980.3711020.026*
C11_30.6875 (3)0.51140 (8)0.4184 (4)0.0274 (9)
H11_30.7510160.5168990.4693350.033*
C12_30.6842 (4)0.49302 (10)0.3571 (4)0.0359 (10)
H12A_30.6222520.4869090.3049720.043*
H12B_30.7438340.4856640.3643750.043*
C13_30.5042 (3)0.48033 (8)0.4001 (3)0.0206 (8)
C14_30.5771 (3)0.46573 (8)0.4788 (3)0.0216 (8)
H14_30.6382460.4738030.5250510.026*
C15_30.5554 (3)0.43837 (9)0.4862 (3)0.0223 (8)
H15_30.6041290.4277670.5389770.027*
C16_30.4658 (4)0.42589 (10)0.4200 (4)0.0249 (10)
C17_30.4482 (4)0.39633 (9)0.4324 (4)0.0311 (11)
H17A_30.4190020.3948800.4751160.047*
H17B_30.5111950.3864690.4624500.047*
H17C_30.4029240.3884080.3675950.047*
C18_30.3915 (4)0.44170 (10)0.3434 (4)0.0256 (10)
H18_30.3287870.4340840.2988730.031*
C19_30.4129 (3)0.46869 (9)0.3350 (3)0.0241 (9)
C20_30.3525 (4)0.48989 (11)0.2630 (4)0.0294 (11)
C21_30.4217 (4)0.51506 (9)0.2901 (4)0.0265 (9)
O1_40.4378 (2)0.53544 (6)1.0109 (2)0.0303 (7)
O2_40.5801 (3)0.59817 (6)0.9053 (3)0.0259 (7)
O3_40.3686 (2)0.54477 (6)0.7109 (2)0.0275 (7)
O4_40.2411 (3)0.49607 (7)0.6637 (2)0.0288 (7)
N1_40.5274 (3)0.56239 (7)0.9621 (3)0.0225 (8)
N2_40.4872 (3)0.51554 (7)0.8264 (3)0.0194 (7)
C1_40.4519 (3)0.55703 (8)0.9834 (3)0.0218 (8)
C2_40.3958 (3)0.58335 (8)0.9635 (3)0.0226 (8)
C3_40.3160 (3)0.59003 (9)0.9745 (3)0.0262 (9)
H3_40.2885000.5772950.9999330.031*
C4_40.2770 (4)0.61647 (9)0.9466 (4)0.0266 (10)
H4_40.2226700.6218500.9542520.032*
C5_40.3167 (4)0.63479 (10)0.9081 (4)0.0258 (10)
H5_40.2883920.6524460.8888840.031*
C6_40.3972 (4)0.62782 (9)0.8969 (4)0.0236 (10)
H6_40.4242990.6403070.8702600.028*
C7_40.4363 (3)0.60180 (9)0.9266 (3)0.0204 (9)
C8_40.5224 (3)0.58888 (9)0.9277 (3)0.0208 (9)
C9_40.6028 (3)0.54326 (9)0.9705 (3)0.0244 (9)
H9A_40.6070080.5276831.0128270.029*
H9B_40.6680260.5523741.0013220.029*
C10_40.5751 (3)0.53307 (8)0.8672 (3)0.0211 (8)
H10_40.5562700.5495360.8238190.025*
C11_40.6580 (3)0.51947 (7)0.8605 (3)0.0231 (8)
H11_40.6415620.5116350.7985710.028*
C12_40.7512 (3)0.51724 (8)0.9315 (3)0.0275 (9)
H12A_40.7716910.5247100.9950070.033*
H12B_40.7976690.5081640.9190610.033*
C13_40.4857 (3)0.48841 (8)0.8584 (3)0.0175 (8)
C14_40.5629 (3)0.47418 (8)0.9358 (3)0.0210 (8)
H14_40.6262710.4821330.9755180.025*
C15_40.5418 (3)0.44755 (9)0.9518 (3)0.0225 (8)
H15_40.5926970.4373631.0042830.027*
C16_40.4498 (3)0.43522 (9)0.8944 (3)0.0204 (9)
C17_40.4306 (4)0.40650 (9)0.9169 (4)0.0263 (10)
H17A_40.3801020.4069810.9367630.039*
H17B_40.4918970.3988300.9706850.039*
H17C_40.4073610.3951370.8577830.039*
C18_40.3732 (4)0.45001 (9)0.8177 (3)0.0218 (9)
H18_40.3096990.4420900.7783320.026*
C19_40.3922 (3)0.47668 (9)0.8005 (3)0.0209 (9)
C20_40.3285 (3)0.49710 (9)0.7285 (3)0.0206 (9)
C21_40.3949 (4)0.52273 (10)0.7511 (3)0.0223 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O1_10.045 (2)0.0240 (16)0.0283 (19)0.0018 (14)0.0175 (17)0.0046 (14)
O2_10.0332 (19)0.0342 (19)0.0194 (17)0.0035 (15)0.0115 (14)0.0028 (14)
O3_10.038 (2)0.040 (2)0.038 (2)0.0040 (17)0.0240 (19)0.0029 (17)
O4_10.033 (2)0.055 (2)0.045 (2)0.0060 (18)0.0290 (19)0.0076 (19)
N1_10.030 (2)0.0202 (18)0.0180 (19)0.0049 (15)0.0131 (17)0.0043 (14)
N2_10.031 (2)0.025 (2)0.027 (2)0.0057 (17)0.0189 (18)0.0066 (16)
C1_10.032 (3)0.024 (2)0.021 (2)0.0077 (19)0.016 (2)0.0014 (18)
C2_10.030 (3)0.022 (2)0.019 (2)0.0073 (19)0.014 (2)0.0016 (17)
C3_10.038 (3)0.031 (3)0.024 (2)0.015 (2)0.018 (2)0.005 (2)
C4_10.042 (3)0.032 (3)0.038 (3)0.019 (2)0.028 (3)0.015 (2)
C5_10.038 (3)0.027 (2)0.038 (3)0.012 (2)0.024 (3)0.016 (2)
C6_10.032 (3)0.024 (2)0.033 (3)0.005 (2)0.017 (2)0.005 (2)
C7_10.027 (2)0.025 (2)0.018 (2)0.0078 (19)0.013 (2)0.0013 (18)
C8_10.027 (2)0.026 (2)0.022 (2)0.0072 (18)0.012 (2)0.0027 (18)
C9_10.029 (2)0.026 (2)0.026 (2)0.0071 (18)0.017 (2)0.0078 (18)
C10_10.030 (3)0.032 (2)0.024 (2)0.0084 (19)0.019 (2)0.0059 (19)
C11_10.039 (3)0.034 (2)0.022 (2)0.014 (2)0.017 (2)0.012 (2)
C12_10.038 (3)0.021 (2)0.031 (3)0.0050 (19)0.020 (2)0.0029 (18)
C13_10.027 (2)0.033 (3)0.019 (2)0.007 (2)0.012 (2)0.0062 (18)
C14_10.028 (2)0.029 (2)0.029 (2)0.0046 (19)0.017 (2)0.0065 (19)
C15_10.036 (3)0.029 (2)0.027 (2)0.0035 (19)0.019 (2)0.0063 (19)
C16_10.033 (3)0.031 (2)0.021 (2)0.0087 (19)0.012 (2)0.0036 (17)
C17_10.044 (3)0.037 (2)0.027 (2)0.006 (2)0.017 (2)0.0007 (19)
C18_10.028 (2)0.041 (3)0.019 (2)0.013 (2)0.0138 (19)0.0077 (18)
C19_10.032 (3)0.034 (3)0.024 (2)0.011 (2)0.018 (2)0.012 (2)
C20_10.030 (3)0.039 (3)0.029 (3)0.005 (2)0.019 (2)0.007 (2)
C21_10.033 (3)0.036 (3)0.023 (2)0.004 (2)0.018 (2)0.007 (2)
O1_20.045 (2)0.0303 (18)0.034 (2)0.0006 (16)0.0196 (18)0.0078 (16)
O2_20.046 (2)0.0234 (16)0.0236 (17)0.0013 (15)0.0164 (17)0.0005 (13)
O3_20.035 (2)0.0286 (17)0.0326 (19)0.0092 (15)0.0212 (17)0.0019 (15)
O4_20.035 (2)0.0396 (19)0.040 (2)0.0015 (16)0.0273 (18)0.0008 (16)
N1_20.038 (2)0.0184 (18)0.023 (2)0.0026 (16)0.0193 (19)0.0036 (15)
N2_20.027 (2)0.0195 (18)0.0222 (19)0.0003 (15)0.0141 (17)0.0002 (15)
C1_20.035 (3)0.027 (2)0.023 (2)0.007 (2)0.017 (2)0.0008 (19)
C2_20.033 (3)0.028 (2)0.021 (2)0.010 (2)0.016 (2)0.0036 (19)
C3_20.044 (3)0.046 (3)0.022 (3)0.025 (3)0.018 (2)0.008 (2)
C4_20.052 (4)0.047 (3)0.035 (3)0.030 (3)0.031 (3)0.022 (3)
C5_20.043 (3)0.038 (3)0.041 (3)0.022 (3)0.031 (3)0.026 (3)
C6_20.036 (3)0.028 (3)0.034 (3)0.010 (2)0.023 (3)0.013 (2)
C7_20.029 (3)0.028 (3)0.020 (2)0.009 (2)0.016 (2)0.0066 (19)
C8_20.029 (2)0.021 (2)0.021 (2)0.0048 (18)0.013 (2)0.0023 (18)
C9_20.036 (3)0.0180 (19)0.028 (2)0.0019 (18)0.022 (2)0.0023 (17)
C10_20.034 (3)0.0176 (19)0.023 (2)0.0033 (17)0.017 (2)0.0035 (16)
C11_20.034 (3)0.0156 (18)0.023 (2)0.0011 (17)0.015 (2)0.0000 (16)
C12_20.048 (3)0.025 (2)0.021 (2)0.007 (2)0.018 (2)0.0001 (18)
C13_20.026 (2)0.015 (2)0.017 (2)0.0003 (17)0.0090 (18)0.0013 (15)
C14_20.023 (2)0.021 (2)0.025 (2)0.0017 (16)0.0155 (18)0.0015 (16)
C15_20.026 (2)0.018 (2)0.026 (2)0.0025 (17)0.0154 (18)0.0003 (17)
C16_20.029 (2)0.0205 (19)0.018 (2)0.0030 (17)0.0109 (18)0.0004 (16)
C17_20.034 (2)0.0213 (19)0.025 (2)0.0021 (17)0.0114 (19)0.0023 (16)
C18_20.032 (3)0.024 (2)0.020 (2)0.0058 (18)0.016 (2)0.0011 (16)
C19_20.026 (2)0.023 (2)0.021 (2)0.0055 (18)0.0144 (19)0.0051 (17)
C20_20.027 (3)0.024 (2)0.025 (2)0.0010 (19)0.014 (2)0.0027 (19)
C21_20.029 (3)0.025 (2)0.019 (2)0.002 (2)0.013 (2)0.0029 (18)
O1_50.0314 (18)0.0243 (17)0.0281 (17)0.0060 (13)0.0146 (15)0.0009 (13)
O2_50.0217 (15)0.0254 (15)0.0339 (18)0.0015 (12)0.0104 (15)0.0024 (14)
O3_50.0377 (18)0.0296 (16)0.0277 (16)0.0008 (13)0.0170 (14)0.0094 (13)
O4_50.0372 (18)0.0416 (18)0.0194 (15)0.0057 (14)0.0165 (14)0.0048 (13)
N1_50.0221 (19)0.0197 (17)0.0214 (18)0.0014 (14)0.0100 (16)0.0011 (14)
N2_50.0256 (18)0.0210 (17)0.0181 (18)0.0023 (14)0.0118 (16)0.0034 (14)
C1_50.024 (2)0.021 (2)0.023 (2)0.0013 (17)0.0145 (19)0.0045 (17)
C2_50.021 (2)0.023 (2)0.017 (2)0.0030 (17)0.0104 (17)0.0014 (17)
C3_50.024 (2)0.029 (2)0.022 (2)0.0021 (18)0.0119 (18)0.0042 (18)
C4_50.027 (2)0.037 (3)0.024 (2)0.010 (2)0.0121 (19)0.003 (2)
C5_50.035 (3)0.025 (2)0.026 (2)0.010 (2)0.017 (2)0.0037 (19)
C6_50.032 (3)0.022 (2)0.026 (2)0.0040 (18)0.015 (2)0.0015 (17)
C7_50.028 (2)0.020 (2)0.025 (2)0.0025 (18)0.015 (2)0.0027 (17)
C8_50.021 (2)0.020 (2)0.020 (2)0.0014 (16)0.0099 (18)0.0011 (16)
C9_50.027 (2)0.0222 (19)0.025 (2)0.0049 (17)0.0126 (19)0.0043 (16)
C10_50.024 (2)0.0179 (18)0.025 (2)0.0009 (15)0.0122 (19)0.0008 (16)
C11_50.026 (2)0.0183 (17)0.026 (2)0.0014 (15)0.0115 (18)0.0013 (15)
C12_50.027 (2)0.022 (2)0.024 (2)0.0040 (17)0.0101 (19)0.0077 (17)
C13_50.020 (2)0.021 (2)0.021 (2)0.0062 (16)0.0112 (18)0.0029 (16)
C14_50.025 (2)0.025 (2)0.022 (2)0.0015 (17)0.0132 (19)0.0007 (17)
C15_50.025 (2)0.024 (2)0.026 (2)0.0013 (18)0.014 (2)0.0049 (18)
C16_50.023 (2)0.023 (2)0.032 (3)0.0016 (18)0.015 (2)0.0009 (19)
C17_50.028 (2)0.026 (2)0.039 (3)0.0012 (19)0.015 (2)0.001 (2)
C18_50.024 (2)0.028 (2)0.022 (2)0.0006 (17)0.0126 (18)0.0027 (17)
C19_50.020 (2)0.031 (3)0.020 (2)0.0061 (18)0.0111 (18)0.0022 (18)
C20_50.023 (2)0.030 (2)0.021 (2)0.0042 (17)0.0114 (18)0.0020 (17)
C21_50.027 (2)0.029 (2)0.022 (2)0.0059 (18)0.0133 (19)0.0080 (19)
O1_60.0273 (17)0.0214 (16)0.0270 (17)0.0060 (13)0.0089 (14)0.0023 (13)
O2_60.0204 (15)0.0204 (13)0.0248 (16)0.0017 (11)0.0078 (13)0.0010 (12)
O3_60.0393 (18)0.0303 (16)0.0359 (18)0.0023 (14)0.0241 (16)0.0129 (14)
O4_60.045 (2)0.0451 (19)0.0264 (16)0.0139 (16)0.0247 (16)0.0109 (14)
N1_60.0217 (18)0.0144 (16)0.0210 (18)0.0013 (14)0.0097 (15)0.0010 (14)
N2_60.0253 (19)0.0188 (17)0.0227 (19)0.0020 (14)0.0136 (16)0.0052 (15)
C1_60.022 (2)0.019 (2)0.021 (2)0.0014 (17)0.0104 (18)0.0020 (17)
C2_60.020 (2)0.018 (2)0.0171 (19)0.0003 (16)0.0080 (17)0.0027 (16)
C3_60.029 (2)0.020 (2)0.022 (2)0.0017 (18)0.0101 (18)0.0052 (17)
C4_60.033 (3)0.021 (2)0.022 (2)0.0066 (19)0.013 (2)0.0009 (17)
C5_60.034 (2)0.0164 (18)0.021 (2)0.0046 (17)0.0130 (19)0.0005 (15)
C6_60.028 (2)0.0148 (18)0.026 (2)0.0010 (16)0.013 (2)0.0024 (15)
C7_60.023 (2)0.0168 (19)0.018 (2)0.0010 (16)0.0098 (18)0.0020 (16)
C8_60.021 (2)0.0159 (19)0.022 (2)0.0017 (15)0.0113 (18)0.0003 (16)
C9_60.026 (2)0.0159 (18)0.024 (2)0.0025 (16)0.0147 (18)0.0028 (15)
C10_60.0178 (19)0.0191 (18)0.019 (2)0.0017 (15)0.0069 (16)0.0016 (15)
C11_60.025 (2)0.0188 (18)0.027 (2)0.0037 (16)0.0116 (19)0.0015 (16)
C12_60.026 (2)0.027 (2)0.035 (2)0.0052 (18)0.012 (2)0.0092 (19)
C13_60.020 (2)0.018 (2)0.020 (2)0.0044 (15)0.0096 (17)0.0031 (16)
C14_60.024 (2)0.020 (2)0.023 (2)0.0007 (17)0.0139 (19)0.0007 (16)
C15_60.027 (2)0.022 (2)0.026 (2)0.0000 (17)0.015 (2)0.0018 (18)
C16_60.022 (2)0.022 (2)0.024 (2)0.0013 (17)0.0095 (18)0.0037 (18)
C17_60.036 (3)0.023 (2)0.035 (3)0.003 (2)0.012 (2)0.005 (2)
C18_60.026 (2)0.028 (2)0.020 (2)0.0062 (19)0.0094 (19)0.0009 (19)
C19_60.024 (2)0.026 (2)0.020 (2)0.0065 (17)0.0129 (18)0.0025 (17)
C20_60.027 (2)0.035 (2)0.021 (2)0.014 (2)0.0147 (19)0.0099 (19)
C21_60.022 (2)0.025 (2)0.023 (2)0.0042 (16)0.0130 (18)0.0086 (17)
O1_30.0332 (16)0.0218 (13)0.0296 (16)0.0015 (12)0.0195 (14)0.0029 (12)
O2_30.0301 (16)0.0195 (15)0.0331 (17)0.0004 (13)0.0220 (14)0.0017 (13)
O3_30.039 (2)0.0284 (18)0.0330 (19)0.0102 (16)0.0141 (17)0.0092 (15)
O4_30.0275 (19)0.046 (2)0.027 (2)0.0033 (16)0.0022 (16)0.0049 (16)
N1_30.0262 (18)0.0138 (15)0.0275 (19)0.0026 (13)0.0162 (17)0.0007 (14)
N2_30.0242 (18)0.0187 (17)0.0216 (18)0.0051 (14)0.0097 (16)0.0005 (14)
C1_30.025 (2)0.0171 (18)0.022 (2)0.0049 (15)0.0129 (18)0.0043 (16)
C2_30.025 (2)0.0167 (18)0.023 (2)0.0020 (16)0.0105 (18)0.0051 (16)
C3_30.025 (2)0.0219 (19)0.026 (2)0.0021 (16)0.0147 (18)0.0039 (17)
C4_30.024 (2)0.026 (2)0.030 (2)0.0024 (18)0.014 (2)0.0118 (19)
C5_30.029 (2)0.018 (2)0.031 (3)0.0014 (17)0.014 (2)0.0053 (18)
C6_30.029 (2)0.014 (2)0.027 (2)0.0008 (17)0.013 (2)0.0034 (17)
C7_30.021 (2)0.0144 (19)0.027 (2)0.0026 (15)0.0133 (19)0.0048 (16)
C8_30.023 (2)0.0126 (18)0.025 (2)0.0028 (16)0.0112 (18)0.0023 (16)
C9_30.023 (2)0.0177 (18)0.026 (2)0.0037 (15)0.0122 (18)0.0024 (16)
C10_30.026 (2)0.0165 (18)0.028 (2)0.0018 (15)0.0173 (18)0.0009 (16)
C11_30.030 (2)0.0218 (19)0.035 (2)0.0034 (17)0.020 (2)0.0021 (18)
C12_30.037 (3)0.042 (3)0.034 (2)0.014 (2)0.021 (2)0.001 (2)
C13_30.022 (2)0.021 (2)0.024 (2)0.0008 (16)0.0153 (19)0.0024 (16)
C14_30.023 (2)0.020 (2)0.024 (2)0.0003 (16)0.0130 (18)0.0017 (16)
C15_30.027 (2)0.0200 (19)0.023 (2)0.0012 (16)0.0145 (18)0.0012 (16)
C16_30.028 (2)0.025 (2)0.027 (2)0.0049 (18)0.018 (2)0.0048 (18)
C17_30.042 (3)0.024 (2)0.038 (3)0.009 (2)0.028 (2)0.006 (2)
C18_30.027 (2)0.027 (2)0.025 (2)0.0032 (19)0.015 (2)0.0089 (18)
C19_30.023 (2)0.029 (2)0.021 (2)0.0007 (18)0.0117 (19)0.0062 (18)
C20_30.025 (2)0.035 (3)0.023 (2)0.008 (2)0.008 (2)0.006 (2)
C21_30.028 (2)0.028 (2)0.025 (2)0.0103 (19)0.014 (2)0.0011 (18)
O1_40.0366 (17)0.0220 (14)0.0387 (18)0.0021 (12)0.0236 (16)0.0043 (13)
O2_40.0271 (16)0.0265 (17)0.0307 (17)0.0052 (13)0.0193 (14)0.0038 (13)
O3_40.0313 (17)0.0246 (15)0.0294 (17)0.0075 (13)0.0173 (15)0.0094 (13)
O4_40.0228 (17)0.0339 (17)0.0236 (17)0.0044 (13)0.0068 (14)0.0014 (13)
N1_40.0268 (19)0.0176 (18)0.0239 (19)0.0024 (14)0.0133 (16)0.0029 (14)
N2_40.0206 (18)0.0180 (16)0.0202 (18)0.0008 (14)0.0104 (16)0.0017 (13)
C1_40.026 (2)0.0192 (18)0.022 (2)0.0019 (16)0.0137 (18)0.0025 (16)
C2_40.026 (2)0.0189 (18)0.021 (2)0.0022 (16)0.0110 (18)0.0006 (16)
C3_40.030 (2)0.0213 (19)0.032 (2)0.0044 (17)0.019 (2)0.0053 (18)
C4_40.027 (2)0.024 (2)0.033 (3)0.0001 (18)0.017 (2)0.0064 (19)
C5_40.031 (2)0.017 (2)0.026 (2)0.0007 (18)0.012 (2)0.0029 (17)
C6_40.032 (2)0.016 (2)0.024 (2)0.0043 (17)0.015 (2)0.0023 (16)
C7_40.025 (2)0.018 (2)0.016 (2)0.0039 (17)0.0089 (18)0.0040 (16)
C8_40.022 (2)0.021 (2)0.020 (2)0.0060 (17)0.0102 (18)0.0049 (16)
C9_40.022 (2)0.025 (2)0.027 (2)0.0007 (16)0.0133 (19)0.0017 (17)
C10_40.024 (2)0.0163 (18)0.025 (2)0.0014 (15)0.0137 (18)0.0017 (15)
C11_40.029 (2)0.0130 (16)0.031 (2)0.0002 (15)0.0184 (19)0.0002 (16)
C12_40.028 (2)0.0212 (19)0.038 (2)0.0034 (17)0.020 (2)0.0026 (17)
C13_40.0199 (19)0.0182 (19)0.0176 (19)0.0001 (15)0.0117 (17)0.0010 (15)
C14_40.023 (2)0.023 (2)0.019 (2)0.0000 (16)0.0113 (18)0.0017 (16)
C15_40.026 (2)0.022 (2)0.020 (2)0.0002 (17)0.0119 (18)0.0007 (16)
C16_40.022 (2)0.019 (2)0.023 (2)0.0007 (17)0.0139 (19)0.0008 (16)
C17_40.033 (2)0.020 (2)0.034 (2)0.0003 (18)0.022 (2)0.0021 (18)
C18_40.025 (2)0.022 (2)0.023 (2)0.0012 (17)0.0148 (19)0.0035 (16)
C19_40.021 (2)0.024 (2)0.019 (2)0.0032 (17)0.0106 (18)0.0007 (17)
C20_40.021 (2)0.027 (2)0.015 (2)0.0025 (17)0.0097 (18)0.0005 (16)
C21_40.026 (2)0.026 (2)0.019 (2)0.0068 (18)0.0145 (19)0.0025 (18)
Geometric parameters (Å, º) top
O1_1—C1_11.217 (7)O1_6—C1_61.211 (6)
O2_1—C8_11.208 (7)O2_6—C8_61.230 (6)
O3_1—C21_11.203 (8)O3_6—C21_61.209 (5)
O4_1—C20_11.215 (7)O4_6—C20_61.221 (5)
N1_1—C1_11.393 (6)N1_6—C1_61.404 (6)
N1_1—C8_11.401 (7)N1_6—C8_61.395 (6)
N1_1—C9_11.449 (6)N1_6—C9_61.457 (6)
N2_1—C10_11.465 (6)N2_6—C10_61.458 (5)
N2_1—C13_11.405 (7)N2_6—C13_61.415 (6)
N2_1—C21_11.386 (7)N2_6—C21_61.371 (5)
C1_1—C2_11.486 (8)C1_6—C2_61.501 (6)
C2_1—C3_11.386 (8)C2_6—C3_61.390 (7)
C2_1—C7_11.391 (8)C2_6—C7_61.399 (6)
C3_1—C4_11.383 (9)C3_6—C4_61.398 (6)
C4_1—C5_11.386 (10)C4_6—C5_61.395 (7)
C5_1—C6_11.394 (8)C5_6—C6_61.395 (6)
C6_1—C7_11.377 (8)C6_6—C7_61.376 (6)
C7_1—C8_11.478 (7)C7_6—C8_61.474 (7)
C9_1—C10_11.528 (7)C9_6—C10_61.536 (6)
C10_1—C11_11.496 (6)C10_6—C11_61.516 (6)
C11_1—C12_11.317 (7)C11_6—C12_61.310 (6)
C13_1—C14_11.385 (8)C13_6—C14_61.368 (7)
C13_1—C19_11.406 (7)C13_6—C19_61.399 (6)
C14_1—C15_11.399 (7)C14_6—C15_61.397 (7)
C15_1—C16_11.403 (7)C15_6—C16_61.391 (8)
C16_1—C17_11.511 (6)C16_6—C17_61.512 (6)
C16_1—C18_11.398 (7)C16_6—C18_61.395 (7)
C18_1—C19_11.378 (8)C18_6—C19_61.397 (6)
C19_1—C20_11.459 (9)C19_6—C20_61.446 (6)
C20_1—C21_11.560 (8)C20_6—C21_61.555 (7)
O1_2—C1_21.212 (7)O1_3—C1_31.211 (5)
O2_2—C8_21.209 (7)O2_3—C8_31.199 (6)
O3_2—C21_21.210 (7)O3_3—C21_31.211 (6)
O4_2—C20_21.210 (7)O4_3—C20_31.229 (6)
N1_2—C1_21.404 (6)N1_3—C1_31.387 (5)
N1_2—C8_21.400 (6)N1_3—C8_31.404 (5)
N1_2—C9_21.445 (6)N1_3—C9_31.456 (5)
N2_2—C10_21.461 (6)N2_3—C10_31.464 (5)
N2_2—C13_21.413 (6)N2_3—C13_31.429 (5)
N2_2—C21_21.375 (7)N2_3—C21_31.386 (6)
C1_2—C2_21.488 (8)C1_3—C2_31.493 (6)
C2_2—C3_21.380 (8)C2_3—C3_31.385 (6)
C2_2—C7_21.389 (8)C2_3—C7_31.383 (6)
C3_2—C4_21.388 (10)C3_3—C4_31.403 (6)
C4_2—C5_21.376 (11)C4_3—C5_31.395 (7)
C5_2—C6_21.389 (8)C5_3—C6_31.390 (7)
C6_2—C7_21.377 (8)C6_3—C7_31.387 (6)
C7_2—C8_21.474 (7)C7_3—C8_31.481 (6)
C9_2—C10_21.541 (7)C9_3—C10_31.522 (6)
C10_2—C11_21.499 (6)C10_3—C11_31.514 (6)
C11_2—C12_21.322 (7)C11_3—C12_31.297 (6)
C13_2—C14_21.386 (7)C13_3—C14_31.386 (6)
C13_2—C19_21.398 (7)C13_3—C19_31.394 (6)
C14_2—C15_21.396 (6)C14_3—C15_31.403 (6)
C15_2—C16_21.404 (6)C15_3—C16_31.399 (6)
C16_2—C17_21.504 (6)C16_3—C17_31.506 (6)
C16_2—C18_21.399 (7)C16_3—C18_31.412 (7)
C18_2—C19_21.373 (7)C18_3—C19_31.388 (6)
C19_2—C20_21.471 (8)C19_3—C20_31.475 (6)
C20_2—C21_21.558 (7)C20_3—C21_31.554 (7)
O1_5—C1_51.209 (6)O1_4—C1_41.203 (5)
O2_5—C8_51.227 (6)O2_4—C8_41.205 (6)
O3_5—C21_51.206 (5)O3_4—C21_41.214 (6)
O4_5—C20_51.215 (5)O4_4—C20_41.229 (6)
N1_5—C1_51.408 (7)N1_4—C1_41.399 (5)
N1_5—C8_51.392 (6)N1_4—C8_41.393 (5)
N1_5—C9_51.450 (6)N1_4—C9_41.458 (6)
N2_5—C10_51.470 (5)N2_4—C10_41.468 (5)
N2_5—C13_51.422 (6)N2_4—C13_41.426 (5)
N2_5—C21_51.369 (5)N2_4—C21_41.375 (6)
C1_5—C2_51.498 (6)C1_4—C2_41.503 (6)
C2_5—C3_51.389 (6)C2_4—C3_41.378 (6)
C2_5—C7_51.400 (7)C2_4—C7_41.383 (6)
C3_5—C4_51.400 (7)C3_4—C4_41.407 (6)
C4_5—C5_51.399 (7)C4_4—C5_41.387 (7)
C5_5—C6_51.388 (7)C5_4—C6_41.394 (7)
C6_5—C7_51.384 (7)C6_4—C7_41.391 (6)
C7_5—C8_51.474 (7)C7_4—C8_41.479 (6)
C9_5—C10_51.530 (6)C9_4—C10_41.531 (6)
C10_5—C11_51.512 (6)C10_4—C11_41.504 (6)
C11_5—C12_51.320 (6)C11_4—C12_41.322 (6)
C13_5—C14_51.368 (7)C13_4—C14_41.395 (6)
C13_5—C19_51.400 (6)C13_4—C19_41.401 (6)
C14_5—C15_51.407 (7)C14_4—C15_41.400 (6)
C15_5—C16_51.381 (8)C15_4—C16_41.395 (6)
C16_5—C17_51.515 (6)C16_4—C17_41.518 (6)
C16_5—C18_51.399 (7)C16_4—C18_41.402 (6)
C18_5—C19_51.391 (6)C18_4—C19_41.397 (6)
C19_5—C20_51.448 (6)C19_4—C20_41.462 (6)
C20_5—C21_51.556 (7)C20_4—C21_41.553 (7)
C1_1—N1_1—C8_1112.1 (4)C1_6—N1_6—C9_6125.9 (4)
C1_1—N1_1—C9_1126.0 (4)C8_6—N1_6—C1_6112.1 (4)
C8_1—N1_1—C9_1121.8 (4)C8_6—N1_6—C9_6122.0 (4)
C13_1—N2_1—C10_1125.8 (4)C13_6—N2_6—C10_6125.3 (3)
C21_1—N2_1—C10_1122.1 (5)C21_6—N2_6—C10_6123.9 (4)
C21_1—N2_1—C13_1111.4 (5)C21_6—N2_6—C13_6110.7 (4)
O1_1—C1_1—N1_1124.8 (5)O1_6—C1_6—N1_6125.4 (4)
O1_1—C1_1—C2_1129.8 (5)O1_6—C1_6—C2_6129.3 (5)
N1_1—C1_1—C2_1105.4 (4)N1_6—C1_6—C2_6105.3 (4)
C3_1—C2_1—C1_1130.5 (5)C3_6—C2_6—C1_6131.0 (4)
C3_1—C2_1—C7_1120.8 (5)C3_6—C2_6—C7_6121.3 (4)
C7_1—C2_1—C1_1108.6 (4)C7_6—C2_6—C1_6107.7 (4)
C4_1—C3_1—C2_1116.7 (6)C2_6—C3_6—C4_6117.7 (4)
C3_1—C4_1—C5_1122.5 (6)C5_6—C4_6—C3_6120.1 (4)
C4_1—C5_1—C6_1120.7 (6)C6_6—C5_6—C4_6122.3 (4)
C7_1—C6_1—C5_1116.7 (6)C7_6—C6_6—C5_6117.0 (4)
C2_1—C7_1—C8_1107.8 (5)C2_6—C7_6—C8_6108.4 (4)
C6_1—C7_1—C2_1122.5 (5)C6_6—C7_6—C2_6121.6 (4)
C6_1—C7_1—C8_1129.7 (5)C6_6—C7_6—C8_6130.0 (4)
O2_1—C8_1—N1_1124.4 (5)O2_6—C8_6—N1_6124.2 (4)
O2_1—C8_1—C7_1129.6 (5)O2_6—C8_6—C7_6129.4 (4)
N1_1—C8_1—C7_1106.0 (4)N1_6—C8_6—C7_6106.4 (4)
N1_1—C9_1—C10_1110.7 (4)N1_6—C9_6—C10_6110.6 (3)
N2_1—C10_1—C9_1112.2 (4)N2_6—C10_6—C9_6110.0 (3)
N2_1—C10_1—C11_1110.5 (4)N2_6—C10_6—C11_6113.5 (3)
C11_1—C10_1—C9_1114.8 (4)C11_6—C10_6—C9_6113.1 (3)
C12_1—C11_1—C10_1127.5 (5)C12_6—C11_6—C10_6125.5 (4)
N2_1—C13_1—C19_1111.0 (5)C14_6—C13_6—N2_6128.2 (4)
C14_1—C13_1—N2_1129.2 (5)C14_6—C13_6—C19_6120.7 (4)
C14_1—C13_1—C19_1119.7 (5)C19_6—C13_6—N2_6111.1 (4)
C13_1—C14_1—C15_1118.4 (5)C13_6—C14_6—C15_6118.3 (5)
C14_1—C15_1—C16_1122.3 (5)C16_6—C15_6—C14_6122.5 (5)
C15_1—C16_1—C17_1119.9 (5)C15_6—C16_6—C17_6120.2 (5)
C18_1—C16_1—C15_1118.2 (4)C15_6—C16_6—C18_6118.4 (4)
C18_1—C16_1—C17_1121.9 (4)C18_6—C16_6—C17_6121.4 (5)
C19_1—C18_1—C16_1119.8 (4)C16_6—C18_6—C19_6119.5 (4)
C13_1—C19_1—C20_1106.8 (5)C13_6—C19_6—C20_6106.7 (4)
C18_1—C19_1—C13_1121.4 (5)C18_6—C19_6—C13_6120.5 (4)
C18_1—C19_1—C20_1131.8 (5)C18_6—C19_6—C20_6132.9 (4)
O4_1—C20_1—C19_1131.3 (6)O4_6—C20_6—C19_6130.4 (5)
O4_1—C20_1—C21_1122.5 (6)O4_6—C20_6—C21_6123.1 (4)
C19_1—C20_1—C21_1106.3 (5)C19_6—C20_6—C21_6106.4 (4)
O3_1—C21_1—N2_1128.1 (5)O3_6—C21_6—N2_6127.4 (4)
O3_1—C21_1—C20_1127.4 (5)O3_6—C21_6—C20_6127.7 (4)
N2_1—C21_1—C20_1104.5 (5)N2_6—C21_6—C20_6105.0 (3)
C1_2—N1_2—C9_2125.7 (4)C1_3—N1_3—C8_3111.8 (3)
C8_2—N1_2—C1_2112.1 (4)C1_3—N1_3—C9_3126.1 (3)
C8_2—N1_2—C9_2122.2 (4)C8_3—N1_3—C9_3122.1 (4)
C13_2—N2_2—C10_2125.1 (4)C13_3—N2_3—C10_3126.2 (4)
C21_2—N2_2—C10_2123.1 (4)C21_3—N2_3—C10_3123.6 (4)
C21_2—N2_2—C13_2111.7 (4)C21_3—N2_3—C13_3109.8 (4)
O1_2—C1_2—N1_2124.5 (5)O1_3—C1_3—N1_3124.2 (4)
O1_2—C1_2—C2_2130.5 (5)O1_3—C1_3—C2_3129.7 (4)
N1_2—C1_2—C2_2105.0 (4)N1_3—C1_3—C2_3106.0 (3)
C3_2—C2_2—C1_2130.3 (6)C3_3—C2_3—C1_3131.2 (4)
C3_2—C2_2—C7_2121.1 (6)C7_3—C2_3—C1_3107.9 (4)
C7_2—C2_2—C1_2108.7 (5)C7_3—C2_3—C3_3120.9 (4)
C2_2—C3_2—C4_2116.2 (6)C2_3—C3_3—C4_3117.4 (4)
C5_2—C4_2—C3_2122.7 (6)C5_3—C4_3—C3_3121.3 (4)
C4_2—C5_2—C6_2121.0 (6)C6_3—C5_3—C4_3120.8 (4)
C7_2—C6_2—C5_2116.4 (6)C7_3—C6_3—C5_3117.3 (4)
C2_2—C7_2—C8_2108.2 (5)C2_3—C7_3—C6_3122.3 (4)
C6_2—C7_2—C2_2122.5 (5)C2_3—C7_3—C8_3108.4 (4)
C6_2—C7_2—C8_2129.3 (5)C6_3—C7_3—C8_3129.3 (4)
O2_2—C8_2—N1_2124.1 (5)O2_3—C8_3—N1_3124.9 (4)
O2_2—C8_2—C7_2129.8 (5)O2_3—C8_3—C7_3129.3 (4)
N1_2—C8_2—C7_2106.1 (4)N1_3—C8_3—C7_3105.8 (4)
N1_2—C9_2—C10_2110.6 (4)N1_3—C9_3—C10_3109.8 (3)
N2_2—C10_2—C9_2111.1 (4)N2_3—C10_3—C9_3112.4 (3)
N2_2—C10_2—C11_2110.1 (4)N2_3—C10_3—C11_3113.8 (3)
C11_2—C10_2—C9_2115.1 (4)C11_3—C10_3—C9_3111.6 (4)
C12_2—C11_2—C10_2125.4 (5)C12_3—C11_3—C10_3125.7 (4)
C14_2—C13_2—N2_2129.1 (4)C14_3—C13_3—N2_3127.2 (4)
C14_2—C13_2—C19_2120.1 (4)C14_3—C13_3—C19_3121.5 (4)
C19_2—C13_2—N2_2110.8 (5)C19_3—C13_3—N2_3111.3 (4)
C13_2—C14_2—C15_2117.8 (4)C13_3—C14_3—C15_3116.3 (4)
C14_2—C15_2—C16_2122.8 (4)C16_3—C15_3—C14_3123.4 (4)
C15_2—C16_2—C17_2120.6 (4)C15_3—C16_3—C17_3120.4 (5)
C18_2—C16_2—C15_2117.8 (4)C15_3—C16_3—C18_3118.8 (4)
C18_2—C16_2—C17_2121.6 (4)C18_3—C16_3—C17_3120.8 (4)
C19_2—C18_2—C16_2119.8 (4)C19_3—C18_3—C16_3118.0 (4)
C13_2—C19_2—C20_2106.8 (5)C13_3—C19_3—C20_3107.4 (4)
C18_2—C19_2—C13_2121.7 (5)C18_3—C19_3—C13_3121.9 (4)
C18_2—C19_2—C20_2131.5 (5)C18_3—C19_3—C20_3130.7 (5)
O4_2—C20_2—C19_2131.7 (5)O4_3—C20_3—C19_3131.0 (5)
O4_2—C20_2—C21_2122.4 (5)O4_3—C20_3—C21_3124.0 (5)
C19_2—C20_2—C21_2105.9 (4)C19_3—C20_3—C21_3105.0 (4)
O3_2—C21_2—N2_2127.7 (5)O3_3—C21_3—N2_3126.6 (5)
O3_2—C21_2—C20_2127.4 (5)O3_3—C21_3—C20_3127.0 (5)
N2_2—C21_2—C20_2104.8 (4)N2_3—C21_3—C20_3106.4 (4)
C1_5—N1_5—C9_5126.0 (4)C1_4—N1_4—C9_4126.4 (4)
C8_5—N1_5—C1_5112.0 (4)C8_4—N1_4—C1_4112.0 (4)
C8_5—N1_5—C9_5122.1 (4)C8_4—N1_4—C9_4121.5 (4)
C13_5—N2_5—C10_5126.3 (4)C13_4—N2_4—C10_4124.7 (4)
C21_5—N2_5—C10_5122.8 (4)C21_4—N2_4—C10_4125.1 (4)
C21_5—N2_5—C13_5110.8 (4)C21_4—N2_4—C13_4110.3 (3)
O1_5—C1_5—N1_5125.5 (5)O1_4—C1_4—N1_4125.1 (4)
O1_5—C1_5—C2_5129.0 (5)O1_4—C1_4—C2_4129.7 (4)
N1_5—C1_5—C2_5105.6 (4)N1_4—C1_4—C2_4105.2 (3)
C3_5—C2_5—C1_5130.9 (4)C3_4—C2_4—C1_4130.4 (4)
C3_5—C2_5—C7_5121.7 (4)C3_4—C2_4—C7_4121.6 (4)
C7_5—C2_5—C1_5107.4 (4)C7_4—C2_4—C1_4108.0 (4)
C2_5—C3_5—C4_5117.3 (4)C2_4—C3_4—C4_4117.4 (4)
C5_5—C4_5—C3_5120.8 (4)C5_4—C4_4—C3_4120.9 (4)
C6_5—C5_5—C4_5121.4 (5)C4_4—C5_4—C6_4121.3 (4)
C7_5—C6_5—C5_5118.1 (5)C7_4—C6_4—C5_4117.1 (4)
C2_5—C7_5—C8_5108.7 (4)C2_4—C7_4—C6_4121.6 (4)
C6_5—C7_5—C2_5120.8 (5)C2_4—C7_4—C8_4108.4 (4)
C6_5—C7_5—C8_5130.6 (5)C6_4—C7_4—C8_4129.9 (4)
O2_5—C8_5—N1_5123.8 (4)O2_4—C8_4—N1_4123.9 (4)
O2_5—C8_5—C7_5129.9 (4)O2_4—C8_4—C7_4129.8 (4)
N1_5—C8_5—C7_5106.3 (4)N1_4—C8_4—C7_4106.3 (4)
N1_5—C9_5—C10_5110.7 (4)N1_4—C9_4—C10_4108.9 (4)
N2_5—C10_5—C9_5110.7 (4)N2_4—C10_4—C9_4111.1 (3)
N2_5—C10_5—C11_5110.8 (3)N2_4—C10_4—C11_4111.1 (3)
C11_5—C10_5—C9_5115.2 (4)C11_4—C10_4—C9_4114.7 (4)
C12_5—C11_5—C10_5126.2 (4)C12_4—C11_4—C10_4127.1 (4)
C14_5—C13_5—N2_5128.6 (4)C14_4—C13_4—N2_4127.8 (4)
C14_5—C13_5—C19_5120.8 (4)C14_4—C13_4—C19_4121.7 (4)
C19_5—C13_5—N2_5110.6 (4)C19_4—C13_4—N2_4110.5 (4)
C13_5—C14_5—C15_5117.4 (5)C13_4—C14_4—C15_4116.3 (4)
C16_5—C15_5—C14_5123.2 (5)C16_4—C15_4—C14_4123.3 (4)
C15_5—C16_5—C17_5121.6 (5)C15_4—C16_4—C17_4120.9 (4)
C15_5—C16_5—C18_5118.5 (4)C15_4—C16_4—C18_4119.4 (4)
C18_5—C16_5—C17_5119.8 (5)C18_4—C16_4—C17_4119.7 (4)
C19_5—C18_5—C16_5119.0 (4)C19_4—C18_4—C16_4118.5 (4)
C13_5—C19_5—C20_5107.2 (4)C13_4—C19_4—C20_4107.7 (4)
C18_5—C19_5—C13_5121.1 (4)C18_4—C19_4—C13_4120.9 (4)
C18_5—C19_5—C20_5131.8 (4)C18_4—C19_4—C20_4131.4 (4)
O4_5—C20_5—C19_5130.8 (5)O4_4—C20_4—C19_4130.9 (4)
O4_5—C20_5—C21_5123.1 (4)O4_4—C20_4—C21_4124.0 (4)
C19_5—C20_5—C21_5106.1 (4)C19_4—C20_4—C21_4105.1 (4)
O3_5—C21_5—N2_5127.1 (5)O3_4—C21_4—N2_4127.6 (4)
O3_5—C21_5—C20_5127.6 (4)O3_4—C21_4—C20_4126.1 (4)
N2_5—C21_5—C20_5105.3 (4)N2_4—C21_4—C20_4106.3 (4)
O1_1—C1_1—C2_1—C3_11.2 (10)O1_6—C1_6—C2_6—C3_62.5 (9)
O1_1—C1_1—C2_1—C7_1178.4 (6)O1_6—C1_6—C2_6—C7_6178.0 (5)
O4_1—C20_1—C21_1—O3_10.0 (10)O4_6—C20_6—C21_6—O3_61.2 (7)
O4_1—C20_1—C21_1—N2_1178.5 (5)O4_6—C20_6—C21_6—N2_6179.0 (4)
N1_1—C1_1—C2_1—C3_1179.0 (6)N1_6—C1_6—C2_6—C3_6177.4 (5)
N1_1—C1_1—C2_1—C7_11.4 (6)N1_6—C1_6—C2_6—C7_62.2 (5)
N1_1—C9_1—C10_1—N2_169.2 (5)N1_6—C9_6—C10_6—N2_668.8 (4)
N1_1—C9_1—C10_1—C11_1163.5 (4)N1_6—C9_6—C10_6—C11_6163.2 (3)
N2_1—C10_1—C11_1—C12_1139.5 (6)N2_6—C10_6—C11_6—C12_627.8 (6)
N2_1—C13_1—C14_1—C15_1177.6 (5)N2_6—C13_6—C14_6—C15_6178.2 (4)
N2_1—C13_1—C19_1—C18_1178.3 (5)N2_6—C13_6—C19_6—C18_6178.7 (4)
N2_1—C13_1—C19_1—C20_11.0 (6)N2_6—C13_6—C19_6—C20_61.3 (5)
C1_1—N1_1—C8_1—O2_1177.4 (5)C1_6—N1_6—C8_6—O2_6179.7 (4)
C1_1—N1_1—C8_1—C7_10.9 (6)C1_6—N1_6—C8_6—C7_60.5 (5)
C1_1—N1_1—C9_1—C10_1110.7 (6)C1_6—N1_6—C9_6—C10_6116.1 (5)
C1_1—C2_1—C3_1—C4_1178.2 (6)C1_6—C2_6—C3_6—C4_6179.4 (5)
C1_1—C2_1—C7_1—C6_1178.9 (5)C1_6—C2_6—C7_6—C6_6179.8 (4)
C1_1—C2_1—C7_1—C8_12.0 (6)C1_6—C2_6—C7_6—C8_61.9 (5)
C2_1—C3_1—C4_1—C5_11.1 (9)C2_6—C3_6—C4_6—C5_60.3 (7)
C2_1—C7_1—C8_1—O2_1176.4 (6)C2_6—C7_6—C8_6—O2_6178.1 (4)
C2_1—C7_1—C8_1—N1_11.8 (6)C2_6—C7_6—C8_6—N1_60.9 (5)
C3_1—C2_1—C7_1—C6_10.7 (8)C3_6—C2_6—C7_6—C6_60.5 (7)
C3_1—C2_1—C7_1—C8_1178.4 (5)C3_6—C2_6—C7_6—C8_6177.7 (4)
C3_1—C4_1—C5_1—C6_10.2 (9)C3_6—C4_6—C5_6—C6_60.3 (7)
C4_1—C5_1—C6_1—C7_10.4 (9)C4_6—C5_6—C6_6—C7_61.0 (6)
C5_1—C6_1—C7_1—C2_10.2 (8)C5_6—C6_6—C7_6—C2_61.1 (6)
C5_1—C6_1—C7_1—C8_1179.1 (5)C5_6—C6_6—C7_6—C8_6176.7 (4)
C6_1—C7_1—C8_1—O2_12.6 (10)C6_6—C7_6—C8_6—O2_60.1 (8)
C6_1—C7_1—C8_1—N1_1179.1 (5)C6_6—C7_6—C8_6—N1_6179.0 (5)
C7_1—C2_1—C3_1—C4_11.3 (8)C7_6—C2_6—C3_6—C4_60.2 (7)
C8_1—N1_1—C1_1—O1_1179.5 (5)C8_6—N1_6—C1_6—O1_6178.5 (5)
C8_1—N1_1—C1_1—C2_10.2 (6)C8_6—N1_6—C1_6—C2_61.7 (5)
C8_1—N1_1—C9_1—C10_168.7 (6)C8_6—N1_6—C9_6—C10_665.4 (5)
C9_1—N1_1—C1_1—O1_10.1 (9)C9_6—N1_6—C1_6—O1_62.9 (8)
C9_1—N1_1—C1_1—C2_1179.7 (5)C9_6—N1_6—C1_6—C2_6176.9 (4)
C9_1—N1_1—C8_1—O2_13.1 (8)C9_6—N1_6—C8_6—O2_61.0 (7)
C9_1—N1_1—C8_1—C7_1178.5 (4)C9_6—N1_6—C8_6—C7_6178.1 (4)
C9_1—C10_1—C11_1—C12_111.3 (8)C9_6—C10_6—C11_6—C12_6154.0 (4)
C10_1—N2_1—C13_1—C14_110.5 (9)C10_6—N2_6—C13_6—C14_60.3 (7)
C10_1—N2_1—C13_1—C19_1170.8 (5)C10_6—N2_6—C13_6—C19_6179.4 (4)
C10_1—N2_1—C21_1—O3_19.4 (9)C10_6—N2_6—C21_6—O3_60.0 (7)
C10_1—N2_1—C21_1—C20_1172.1 (4)C10_6—N2_6—C21_6—C20_6179.8 (4)
C13_1—N2_1—C10_1—C9_177.6 (6)C13_6—N2_6—C10_6—C9_672.1 (5)
C13_1—N2_1—C10_1—C11_151.9 (7)C13_6—N2_6—C10_6—C11_655.7 (5)
C13_1—N2_1—C21_1—O3_1179.3 (6)C13_6—N2_6—C21_6—O3_6176.2 (4)
C13_1—N2_1—C21_1—C20_10.8 (6)C13_6—N2_6—C21_6—C20_63.6 (4)
C13_1—C14_1—C15_1—C16_12.1 (7)C13_6—C14_6—C15_6—C16_61.1 (8)
C13_1—C19_1—C20_1—O4_1178.4 (6)C13_6—C19_6—C20_6—O4_6179.0 (5)
C13_1—C19_1—C20_1—C21_11.5 (6)C13_6—C19_6—C20_6—C21_60.9 (5)
C14_1—C13_1—C19_1—C18_12.9 (8)C14_6—C13_6—C19_6—C18_62.1 (7)
C14_1—C13_1—C19_1—C20_1177.8 (5)C14_6—C13_6—C19_6—C20_6177.9 (4)
C14_1—C15_1—C16_1—C17_1179.7 (5)C14_6—C15_6—C16_6—C17_6178.7 (5)
C14_1—C15_1—C16_1—C18_10.7 (7)C14_6—C15_6—C16_6—C18_61.4 (8)
C15_1—C16_1—C18_1—C19_11.7 (7)C15_6—C16_6—C18_6—C19_62.1 (7)
C16_1—C18_1—C19_1—C13_10.1 (7)C16_6—C18_6—C19_6—C13_60.4 (7)
C16_1—C18_1—C19_1—C20_1179.2 (5)C16_6—C18_6—C19_6—C20_6179.5 (5)
C17_1—C16_1—C18_1—C19_1179.4 (4)C17_6—C16_6—C18_6—C19_6179.3 (5)
C18_1—C19_1—C20_1—O4_12.3 (11)C18_6—C19_6—C20_6—O4_61.0 (9)
C18_1—C19_1—C20_1—C21_1177.7 (5)C18_6—C19_6—C20_6—C21_6179.1 (5)
C19_1—C13_1—C14_1—C15_13.8 (7)C19_6—C13_6—C14_6—C15_62.8 (7)
C19_1—C20_1—C21_1—O3_1179.9 (6)C19_6—C20_6—C21_6—O3_6177.0 (4)
C19_1—C20_1—C21_1—N2_11.4 (6)C19_6—C20_6—C21_6—N2_62.8 (4)
C21_1—N2_1—C10_1—C9_1112.4 (5)C21_6—N2_6—C10_6—C9_6103.6 (4)
C21_1—N2_1—C10_1—C11_1118.1 (5)C21_6—N2_6—C10_6—C11_6128.6 (4)
C21_1—N2_1—C13_1—C14_1178.6 (5)C21_6—N2_6—C13_6—C14_6175.9 (5)
C21_1—N2_1—C13_1—C19_10.1 (6)C21_6—N2_6—C13_6—C19_63.2 (5)
O1_2—C1_2—C2_2—C3_21.0 (11)O1_3—C1_3—C2_3—C3_30.1 (8)
O1_2—C1_2—C2_2—C7_2178.1 (6)O1_3—C1_3—C2_3—C7_3178.7 (4)
O4_2—C20_2—C21_2—O3_20.5 (9)O4_3—C20_3—C21_3—O3_33.5 (8)
O4_2—C20_2—C21_2—N2_2179.2 (5)O4_3—C20_3—C21_3—N2_3176.2 (5)
N1_2—C1_2—C2_2—C3_2179.1 (6)N1_3—C1_3—C2_3—C3_3179.5 (4)
N1_2—C1_2—C2_2—C7_21.8 (6)N1_3—C1_3—C2_3—C7_30.9 (5)
N1_2—C9_2—C10_2—N2_267.7 (5)N1_3—C9_3—C10_3—N2_370.1 (4)
N1_2—C9_2—C10_2—C11_2166.3 (4)N1_3—C9_3—C10_3—C11_3160.6 (3)
N2_2—C10_2—C11_2—C12_2125.8 (5)N2_3—C10_3—C11_3—C12_328.4 (7)
N2_2—C13_2—C14_2—C15_2179.3 (5)N2_3—C13_3—C14_3—C15_3175.9 (4)
N2_2—C13_2—C19_2—C18_2179.0 (5)N2_3—C13_3—C19_3—C18_3176.6 (4)
N2_2—C13_2—C19_2—C20_20.9 (6)N2_3—C13_3—C19_3—C20_33.0 (5)
C1_2—N1_2—C8_2—O2_2178.9 (5)C1_3—N1_3—C8_3—O2_3177.5 (4)
C1_2—N1_2—C8_2—C7_20.2 (6)C1_3—N1_3—C8_3—C7_32.8 (5)
C1_2—N1_2—C9_2—C10_2104.2 (6)C1_3—N1_3—C9_3—C10_3117.7 (4)
C1_2—C2_2—C3_2—C4_2177.5 (6)C1_3—C2_3—C3_3—C4_3178.6 (4)
C1_2—C2_2—C7_2—C6_2177.9 (5)C1_3—C2_3—C7_3—C6_3179.2 (4)
C1_2—C2_2—C7_2—C8_21.7 (6)C1_3—C2_3—C7_3—C8_32.6 (5)
C2_2—C3_2—C4_2—C5_20.8 (9)C2_3—C3_3—C4_3—C5_30.5 (7)
C2_2—C7_2—C8_2—O2_2177.7 (6)C2_3—C7_3—C8_3—O2_3177.0 (5)
C2_2—C7_2—C8_2—N1_21.0 (6)C2_3—C7_3—C8_3—N1_33.3 (5)
C3_2—C2_2—C7_2—C6_21.3 (9)C3_3—C2_3—C7_3—C6_30.5 (7)
C3_2—C2_2—C7_2—C8_2179.0 (5)C3_3—C2_3—C7_3—C8_3178.6 (4)
C3_2—C4_2—C5_2—C6_20.2 (10)C3_3—C4_3—C5_3—C6_31.2 (7)
C4_2—C5_2—C6_2—C7_20.5 (9)C4_3—C5_3—C6_3—C7_31.4 (7)
C5_2—C6_2—C7_2—C2_20.3 (8)C5_3—C6_3—C7_3—C2_31.1 (7)
C5_2—C6_2—C7_2—C8_2179.8 (5)C5_3—C6_3—C7_3—C8_3178.8 (5)
C6_2—C7_2—C8_2—O2_22.7 (10)C6_3—C7_3—C8_3—O2_31.0 (8)
C6_2—C7_2—C8_2—N1_2178.6 (5)C6_3—C7_3—C8_3—N1_3178.7 (5)
C7_2—C2_2—C3_2—C4_21.5 (8)C7_3—C2_3—C3_3—C4_30.2 (6)
C8_2—N1_2—C1_2—O1_2178.7 (5)C8_3—N1_3—C1_3—O1_3179.1 (4)
C8_2—N1_2—C1_2—C2_21.2 (6)C8_3—N1_3—C1_3—C2_31.3 (5)
C8_2—N1_2—C9_2—C10_273.1 (6)C8_3—N1_3—C9_3—C10_364.2 (5)
C9_2—N1_2—C1_2—O1_21.2 (9)C9_3—N1_3—C1_3—O1_30.7 (7)
C9_2—N1_2—C1_2—C2_2178.7 (5)C9_3—N1_3—C1_3—C2_3179.6 (4)
C9_2—N1_2—C8_2—O2_23.4 (8)C9_3—N1_3—C8_3—O2_30.9 (7)
C9_2—N1_2—C8_2—C7_2177.8 (4)C9_3—N1_3—C8_3—C7_3178.8 (4)
C9_2—C10_2—C11_2—C12_20.7 (6)C9_3—C10_3—C11_3—C12_3156.9 (5)
C10_2—N2_2—C13_2—C14_22.2 (8)C10_3—N2_3—C13_3—C14_37.7 (6)
C10_2—N2_2—C13_2—C19_2177.8 (4)C10_3—N2_3—C13_3—C19_3171.1 (4)
C10_2—N2_2—C21_2—O3_22.7 (9)C10_3—N2_3—C21_3—O3_36.9 (7)
C10_2—N2_2—C21_2—C20_2178.7 (4)C10_3—N2_3—C21_3—C20_3173.5 (4)
C13_2—N2_2—C10_2—C9_268.0 (6)C13_3—N2_3—C10_3—C9_376.8 (5)
C13_2—N2_2—C10_2—C11_260.6 (6)C13_3—N2_3—C10_3—C11_351.2 (6)
C13_2—N2_2—C21_2—O3_2179.5 (6)C13_3—N2_3—C21_3—O3_3179.8 (4)
C13_2—N2_2—C21_2—C20_20.9 (6)C13_3—N2_3—C21_3—C20_30.6 (4)
C13_2—C14_2—C15_2—C16_20.7 (7)C13_3—C14_3—C15_3—C16_30.6 (6)
C13_2—C19_2—C20_2—O4_2179.3 (6)C13_3—C19_3—C20_3—O4_3175.2 (5)
C13_2—C19_2—C20_2—C21_21.3 (6)C13_3—C19_3—C20_3—C21_33.2 (5)
C14_2—C13_2—C19_2—C18_21.0 (8)C14_3—C13_3—C19_3—C18_32.3 (6)
C14_2—C13_2—C19_2—C20_2179.1 (5)C14_3—C13_3—C19_3—C20_3178.1 (4)
C14_2—C15_2—C16_2—C17_2179.1 (4)C14_3—C15_3—C16_3—C17_3179.5 (4)
C14_2—C15_2—C16_2—C18_21.0 (7)C14_3—C15_3—C16_3—C18_32.2 (7)
C15_2—C16_2—C18_2—C19_21.2 (7)C15_3—C16_3—C18_3—C19_32.8 (6)
C16_2—C18_2—C19_2—C13_21.2 (7)C16_3—C18_3—C19_3—C13_30.6 (7)
C16_2—C18_2—C19_2—C20_2178.8 (5)C16_3—C18_3—C19_3—C20_3178.9 (5)
C17_2—C16_2—C18_2—C19_2178.8 (4)C17_3—C16_3—C18_3—C19_3179.0 (4)
C18_2—C19_2—C20_2—O4_20.8 (10)C18_3—C19_3—C20_3—O4_35.3 (9)
C18_2—C19_2—C20_2—C21_2178.6 (5)C18_3—C19_3—C20_3—C21_3176.4 (4)
C19_2—C13_2—C14_2—C15_20.7 (7)C19_3—C13_3—C14_3—C15_32.9 (6)
C19_2—C20_2—C21_2—O3_2180.0 (5)C19_3—C20_3—C21_3—O3_3178.1 (5)
C19_2—C20_2—C21_2—N2_21.3 (6)C19_3—C20_3—C21_3—N2_32.3 (5)
C21_2—N2_2—C10_2—C9_2114.5 (5)C21_3—N2_3—C10_3—C9_3111.5 (4)
C21_2—N2_2—C10_2—C11_2116.9 (5)C21_3—N2_3—C10_3—C11_3120.4 (4)
C21_2—N2_2—C13_2—C14_2180.0 (5)C21_3—N2_3—C13_3—C14_3179.6 (4)
C21_2—N2_2—C13_2—C19_20.0 (6)C21_3—N2_3—C13_3—C19_31.5 (5)
O1_5—C1_5—C2_5—C3_51.6 (9)O1_4—C1_4—C2_4—C3_42.5 (8)
O1_5—C1_5—C2_5—C7_5176.8 (5)O1_4—C1_4—C2_4—C7_4175.9 (5)
O4_5—C20_5—C21_5—O3_51.0 (7)O4_4—C20_4—C21_4—O3_42.7 (7)
O4_5—C20_5—C21_5—N2_5178.5 (4)O4_4—C20_4—C21_4—N2_4178.7 (4)
N1_5—C1_5—C2_5—C3_5179.1 (5)N1_4—C1_4—C2_4—C3_4178.0 (5)
N1_5—C1_5—C2_5—C7_52.4 (5)N1_4—C1_4—C2_4—C7_43.6 (5)
N1_5—C9_5—C10_5—N2_567.5 (5)N1_4—C9_4—C10_4—N2_469.1 (4)
N1_5—C9_5—C10_5—C11_5165.8 (4)N1_4—C9_4—C10_4—C11_4163.9 (3)
N2_5—C10_5—C11_5—C12_5129.7 (4)N2_4—C10_4—C11_4—C12_4132.0 (4)
N2_5—C13_5—C14_5—C15_5178.5 (4)N2_4—C13_4—C14_4—C15_4179.9 (4)
N2_5—C13_5—C19_5—C18_5178.4 (4)N2_4—C13_4—C19_4—C18_4179.6 (4)
N2_5—C13_5—C19_5—C20_51.3 (5)N2_4—C13_4—C19_4—C20_41.3 (5)
C1_5—N1_5—C8_5—O2_5178.1 (4)C1_4—N1_4—C8_4—O2_4179.5 (4)
C1_5—N1_5—C8_5—C7_51.3 (5)C1_4—N1_4—C8_4—C7_40.0 (5)
C1_5—N1_5—C9_5—C10_5108.8 (5)C1_4—N1_4—C9_4—C10_4102.7 (5)
C1_5—C2_5—C3_5—C4_5176.8 (4)C1_4—C2_4—C3_4—C4_4178.1 (4)
C1_5—C2_5—C7_5—C6_5177.6 (4)C1_4—C2_4—C7_4—C6_4177.2 (4)
C1_5—C2_5—C7_5—C8_53.3 (5)C1_4—C2_4—C7_4—C8_43.7 (5)
C2_5—C3_5—C4_5—C5_51.1 (6)C2_4—C3_4—C4_4—C5_41.0 (7)
C2_5—C7_5—C8_5—O2_5176.4 (5)C2_4—C7_4—C8_4—O2_4177.1 (5)
C2_5—C7_5—C8_5—N1_52.9 (5)C2_4—C7_4—C8_4—N1_42.4 (5)
C3_5—C2_5—C7_5—C6_51.1 (7)C3_4—C2_4—C7_4—C6_41.3 (7)
C3_5—C2_5—C7_5—C8_5178.1 (4)C3_4—C2_4—C7_4—C8_4177.8 (4)
C3_5—C4_5—C5_5—C6_50.3 (7)C3_4—C4_4—C5_4—C6_40.9 (8)
C4_5—C5_5—C6_5—C7_50.1 (7)C4_4—C5_4—C6_4—C7_40.3 (7)
C5_5—C6_5—C7_5—C2_50.3 (7)C5_4—C6_4—C7_4—C2_41.4 (7)
C5_5—C6_5—C7_5—C8_5178.7 (5)C5_4—C6_4—C7_4—C8_4177.5 (4)
C6_5—C7_5—C8_5—O2_52.6 (8)C6_4—C7_4—C8_4—O2_42.0 (8)
C6_5—C7_5—C8_5—N1_5178.1 (5)C6_4—C7_4—C8_4—N1_4178.6 (5)
C7_5—C2_5—C3_5—C4_51.4 (6)C7_4—C2_4—C3_4—C4_40.1 (7)
C8_5—N1_5—C1_5—O1_5178.7 (5)C8_4—N1_4—C1_4—O1_4177.3 (4)
C8_5—N1_5—C1_5—C2_50.6 (5)C8_4—N1_4—C1_4—C2_42.2 (5)
C8_5—N1_5—C9_5—C10_570.8 (5)C8_4—N1_4—C9_4—C10_475.4 (5)
C9_5—N1_5—C1_5—O1_51.0 (8)C9_4—N1_4—C1_4—O1_40.9 (7)
C9_5—N1_5—C1_5—C2_5179.6 (4)C9_4—N1_4—C1_4—C2_4179.5 (4)
C9_5—N1_5—C8_5—O2_52.2 (7)C9_4—N1_4—C8_4—O2_42.1 (7)
C9_5—N1_5—C8_5—C7_5178.4 (4)C9_4—N1_4—C8_4—C7_4178.4 (4)
C9_5—C10_5—C11_5—C12_53.0 (6)C9_4—C10_4—C11_4—C12_45.0 (6)
C10_5—N2_5—C13_5—C14_55.9 (7)C10_4—N2_4—C13_4—C14_44.0 (6)
C10_5—N2_5—C13_5—C19_5174.6 (4)C10_4—N2_4—C13_4—C19_4176.3 (4)
C10_5—N2_5—C21_5—O3_55.1 (7)C10_4—N2_4—C21_4—O3_45.4 (7)
C10_5—N2_5—C21_5—C20_5175.4 (4)C10_4—N2_4—C21_4—C20_4176.0 (3)
C13_5—N2_5—C10_5—C9_573.4 (5)C13_4—N2_4—C10_4—C9_473.0 (5)
C13_5—N2_5—C10_5—C11_555.7 (5)C13_4—N2_4—C10_4—C11_456.0 (5)
C13_5—N2_5—C21_5—O3_5178.9 (4)C13_4—N2_4—C21_4—O3_4175.3 (4)
C13_5—N2_5—C21_5—C20_50.6 (5)C13_4—N2_4—C21_4—C20_43.3 (4)
C13_5—C14_5—C15_5—C16_50.9 (8)C13_4—C14_4—C15_4—C16_40.5 (6)
C13_5—C19_5—C20_5—O4_5177.7 (5)C13_4—C19_4—C20_4—O4_4179.4 (5)
C13_5—C19_5—C20_5—C21_50.9 (5)C13_4—C19_4—C20_4—C21_40.7 (4)
C14_5—C13_5—C19_5—C18_52.1 (7)C14_4—C13_4—C19_4—C18_40.7 (6)
C14_5—C13_5—C19_5—C20_5178.2 (4)C14_4—C13_4—C19_4—C20_4178.5 (4)
C14_5—C15_5—C16_5—C17_5178.5 (5)C14_4—C15_4—C16_4—C17_4178.5 (4)
C14_5—C15_5—C16_5—C18_50.4 (8)C14_4—C15_4—C16_4—C18_41.1 (7)
C15_5—C16_5—C18_5—C19_50.4 (7)C15_4—C16_4—C18_4—C19_40.8 (6)
C16_5—C18_5—C19_5—C13_50.8 (7)C16_4—C18_4—C19_4—C13_40.0 (6)
C16_5—C18_5—C19_5—C20_5179.6 (5)C16_4—C18_4—C19_4—C20_4178.9 (4)
C17_5—C16_5—C18_5—C19_5178.5 (4)C17_4—C16_4—C18_4—C19_4178.2 (4)
C18_5—C19_5—C20_5—O4_52.7 (8)C18_4—C19_4—C20_4—O4_40.4 (8)
C18_5—C19_5—C20_5—C21_5178.7 (5)C18_4—C19_4—C20_4—C21_4178.3 (4)
C19_5—C13_5—C14_5—C15_52.1 (7)C19_4—C13_4—C14_4—C15_40.4 (6)
C19_5—C20_5—C21_5—O3_5179.7 (4)C19_4—C20_4—C21_4—O3_4176.1 (4)
C19_5—C20_5—C21_5—N2_50.2 (5)C19_4—C20_4—C21_4—N2_42.5 (4)
C21_5—N2_5—C10_5—C9_5111.3 (4)C21_4—N2_4—C10_4—C9_4107.8 (5)
C21_5—N2_5—C10_5—C11_5119.7 (4)C21_4—N2_4—C10_4—C11_4123.2 (4)
C21_5—N2_5—C13_5—C14_5178.2 (5)C21_4—N2_4—C13_4—C14_4176.7 (4)
C21_5—N2_5—C13_5—C19_51.2 (5)C21_4—N2_4—C13_4—C19_43.0 (5)
 

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