Zero-obliquity twin lattice quasi-symmetry threefold twinning in 1-{(R)-1-[(3-oxo-2-isoindolinoyl)methyl]-2-propenyl}-5-methyl-2,3-indolinedione

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.

Computing details

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)

Crystal data

(C21H16N2O4)	F(000) = 4512
Mr = 360.69	Dx = 1.387 Mg m^−3
Monoclinic, B2yb	Cu Kα radiation, λ = 1.54178 Å
a = 15.5993 (8) Å	Cell parameters from 9604 reflections
b = 49.062 (2) Å	θ = 3.4–78.5°
c = 15.6099 (8) Å	µ = 0.80 mm^−1
β = 119.896 (2)°	T = 100 K
V = 10357.0 (9) Å^3	Hexagonal, clear orange
Z = 24	0.68 × 0.07 × 0.07 mm

Data collection

D8 Venture diffractometer	43677 independent reflections
Radiation source: microfocus sealed X-ray tube, Incoatec Iµs	39928 reflections with I > 2σ(I)
Mirror optics monochromator	Rint = 0.058
Detector resolution: 7.3910 pixels mm^-1	θmax = 80.2°, θmin = 1.8°
ω and φ scans	h = −18→19
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 = −62→62
Tmin = 0.208, Tmax = 0.330	l = −19→19
349707 measured reflections

Refinement

Refinement on F^2	H-atom parameters constrained
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0593P)^2 + 4.2575P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.044	(Δ/σ)max = 0.001
wR(F^2) = 0.121	Δρmax = 0.21 e Å^−3
S = 1.08	Δρmin = −0.24 e Å^−3
43677 reflections	Extinction correction: SHELXL-2018/3 (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
1468 parameters	Extinction coefficient: 0.00019 (3)
1 restraint	Absolute 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: dual	Absolute structure parameter: 0.00 (5)
Hydrogen site location: inferred from neighbouring sites

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
O1_1	0.7961 (3)	0.69966 (8)	0.3393 (3)	0.0329 (9)
O2_1	0.6413 (3)	0.75692 (8)	0.0737 (3)	0.0297 (8)
O3_1	0.4598 (3)	0.70594 (9)	0.0938 (3)	0.0362 (9)
O4_1	0.4072 (3)	0.65882 (10)	0.1751 (3)	0.0400 (10)
N1_1	0.7189 (3)	0.72338 (8)	0.1914 (3)	0.0224 (9)
N2_1	0.5795 (4)	0.67571 (9)	0.1035 (3)	0.0260 (9)
C1_1	0.7554 (4)	0.72011 (11)	0.2925 (4)	0.0247 (11)
C2_1	0.7332 (4)	0.74614 (11)	0.3261 (4)	0.0227 (10)
C3_1	0.7539 (5)	0.75442 (12)	0.4194 (4)	0.0299 (12)
H3_1	0.789180	0.743086	0.475703	0.036*
C4_1	0.7206 (5)	0.77999 (12)	0.4264 (5)	0.0338 (13)
H4_1	0.732532	0.786123	0.489182	0.041*
C5_1	0.6704 (5)	0.79700 (12)	0.3455 (5)	0.0323 (13)
H5_1	0.649134	0.814441	0.353805	0.039*
C6_1	0.6509 (5)	0.78880 (12)	0.2519 (5)	0.0292 (11)
H6_1	0.617039	0.800297	0.195831	0.035*
C7_1	0.6832 (4)	0.76323 (11)	0.2448 (4)	0.0229 (11)
C8_1	0.6752 (4)	0.74899 (11)	0.1577 (4)	0.0245 (10)
C9_1	0.7227 (4)	0.70327 (10)	0.1254 (4)	0.0260 (10)
H9A_1	0.765881	0.687970	0.164583	0.031*
H9B_1	0.751520	0.711613	0.087690	0.031*
C10_1	0.6193 (4)	0.69248 (10)	0.0538 (4)	0.0261 (10)
H10_1	0.575385	0.708820	0.027753	0.031*
C11_1	0.6105 (4)	0.67790 (10)	−0.0345 (3)	0.0312 (11)
H11_1	0.550808	0.668115	−0.073433	0.037*
C12_1	0.6759 (4)	0.67707 (10)	−0.0643 (4)	0.0287 (11)
H12A_1	0.736939	0.686476	−0.028264	0.034*
H12B_1	0.662013	0.667065	−0.121939	0.034*
C13_1	0.6054 (4)	0.64854 (11)	0.1340 (4)	0.0255 (11)
C14_1	0.6815 (4)	0.63303 (10)	0.1381 (4)	0.0271 (10)
H14_1	0.727006	0.640687	0.121068	0.032*
C15_1	0.6898 (4)	0.60581 (10)	0.1679 (4)	0.0291 (10)
H15_1	0.740540	0.594872	0.168834	0.035*
C16_1	0.6259 (4)	0.59410 (9)	0.1966 (3)	0.0291 (10)
C17_1	0.6390 (4)	0.56462 (10)	0.2286 (4)	0.0364 (11)
H17A_1	0.683359	0.563502	0.300215	0.055*
H17B_1	0.667428	0.554409	0.194796	0.055*
H17C_1	0.574550	0.556826	0.211607	0.055*
C18_1	0.5523 (4)	0.61051 (11)	0.1959 (3)	0.0285 (10)
H18_1	0.509117	0.603264	0.216552	0.034*
C19_1	0.5427 (4)	0.63723 (12)	0.1651 (4)	0.0282 (11)
C20_1	0.4735 (4)	0.65862 (13)	0.1557 (4)	0.0305 (12)
C21_1	0.4994 (5)	0.68399 (12)	0.1126 (4)	0.0290 (11)
O1_2	0.7783 (3)	0.69920 (8)	0.8077 (3)	0.0367 (9)
O2_2	0.6199 (3)	0.76242 (7)	0.5627 (3)	0.0314 (8)
O3_2	0.4390 (3)	0.70446 (8)	0.5831 (3)	0.0303 (8)
O4_2	0.4284 (3)	0.65756 (9)	0.6950 (3)	0.0342 (9)
N1_2	0.6996 (3)	0.72657 (8)	0.6686 (3)	0.0244 (9)
N2_2	0.5651 (3)	0.67852 (9)	0.5865 (3)	0.0222 (8)
C1_2	0.7393 (4)	0.72060 (11)	0.7693 (4)	0.0273 (11)
C2_2	0.7218 (4)	0.74555 (11)	0.8126 (4)	0.0263 (11)
C3_2	0.7464 (5)	0.75127 (14)	0.9088 (5)	0.0366 (14)
H3_2	0.782343	0.738739	0.961090	0.044*
C4_2	0.7158 (5)	0.77638 (14)	0.9248 (5)	0.0403 (16)
H4_2	0.730704	0.780949	0.989925	0.048*
C5_2	0.6647 (5)	0.79493 (13)	0.8502 (5)	0.0364 (14)
H5_2	0.645174	0.811826	0.864906	0.044*
C6_2	0.6413 (5)	0.78933 (12)	0.7537 (5)	0.0301 (12)
H6_2	0.606552	0.802023	0.701694	0.036*
C7_2	0.6712 (4)	0.76439 (11)	0.7375 (4)	0.0241 (11)
C8_2	0.6574 (4)	0.75260 (10)	0.6446 (4)	0.0234 (10)
C9_2	0.6974 (4)	0.70825 (9)	0.5950 (4)	0.0249 (10)
H9A_2	0.744442	0.693102	0.628130	0.030*
H9B_2	0.718178	0.718132	0.553121	0.030*
C10_2	0.5926 (4)	0.69664 (9)	0.5299 (3)	0.0233 (10)
H10_2	0.546045	0.712474	0.508846	0.028*
C11_2	0.5756 (4)	0.68273 (8)	0.4372 (3)	0.0240 (10)
H11_2	0.511539	0.675518	0.394866	0.029*
C12_2	0.6425 (4)	0.67965 (10)	0.4095 (4)	0.0313 (12)
H12A_2	0.707515	0.686562	0.449627	0.038*
H12B_2	0.625553	0.670539	0.349361	0.038*
C13_2	0.6085 (4)	0.65289 (10)	0.6249 (4)	0.0199 (9)
C14_2	0.6855 (4)	0.63998 (9)	0.6209 (4)	0.0213 (9)
H14_2	0.717737	0.648362	0.589651	0.026*
C15_2	0.7142 (3)	0.61425 (9)	0.6642 (3)	0.0222 (9)
H15_2	0.766328	0.605096	0.661320	0.027*
C16_2	0.6691 (3)	0.60133 (8)	0.7120 (3)	0.0229 (9)
C17_2	0.7039 (3)	0.57378 (8)	0.7588 (3)	0.0285 (9)
H17A_2	0.721918	0.574693	0.828537	0.043*
H17B_2	0.761716	0.568265	0.753948	0.043*
H17C_2	0.650780	0.560431	0.724525	0.043*
C18_2	0.5914 (3)	0.61492 (9)	0.7142 (3)	0.0242 (9)
H18_2	0.558374	0.606629	0.744675	0.029*
C19_2	0.5629 (4)	0.64027 (10)	0.6721 (4)	0.0226 (10)
C20_2	0.4863 (4)	0.65915 (11)	0.6649 (4)	0.0245 (10)
C21_2	0.4899 (4)	0.68422 (11)	0.6056 (4)	0.0238 (10)
O1_5	0.4309 (3)	0.36308 (7)	0.2241 (3)	0.0280 (8)
O2_5	0.6809 (2)	0.42520 (7)	0.3107 (3)	0.0285 (7)
O3_5	0.6573 (2)	0.37123 (6)	0.1143 (2)	0.0314 (7)
O4_5	0.5605 (2)	0.32339 (7)	−0.0129 (2)	0.0317 (7)
N1_5	0.5729 (3)	0.38971 (8)	0.2839 (3)	0.0214 (8)
N2_5	0.6603 (3)	0.34273 (7)	0.2333 (3)	0.0212 (7)
C1_5	0.4712 (4)	0.38417 (9)	0.2245 (4)	0.0215 (10)
C2_5	0.4272 (4)	0.40932 (9)	0.1638 (3)	0.0204 (9)
C3_5	0.3303 (3)	0.41551 (9)	0.0936 (3)	0.0249 (9)
H3_5	0.277732	0.403198	0.079070	0.030*
C4_5	0.3130 (4)	0.44065 (11)	0.0453 (3)	0.0294 (10)
H4_5	0.247736	0.445434	−0.003986	0.035*
C5_5	0.3908 (4)	0.45880 (10)	0.0686 (4)	0.0281 (11)
H5_5	0.377274	0.475780	0.035050	0.034*
C6_5	0.4873 (4)	0.45251 (9)	0.1397 (3)	0.0267 (9)
H6_5	0.539753	0.464931	0.155255	0.032*
C7_5	0.5048 (4)	0.42761 (9)	0.1873 (4)	0.0235 (10)
C8_5	0.5973 (3)	0.41557 (9)	0.2660 (3)	0.0206 (9)
C9_5	0.6465 (3)	0.37139 (9)	0.3558 (3)	0.0246 (9)
H9A_5	0.613081	0.355874	0.367641	0.030*
H9B_5	0.686169	0.381129	0.419232	0.030*
C10_5	0.7147 (3)	0.36068 (8)	0.3192 (3)	0.0223 (8)
H10_5	0.735820	0.376885	0.295465	0.027*
C11_5	0.8083 (3)	0.34705 (8)	0.3970 (3)	0.0241 (8)
H11_5	0.850422	0.339419	0.375562	0.029*
C12_5	0.8371 (3)	0.34475 (9)	0.4918 (3)	0.0254 (9)
H12A_5	0.797525	0.352064	0.516763	0.030*
H12B_5	0.897499	0.335782	0.535080	0.030*
C13_5	0.6278 (3)	0.31574 (9)	0.2348 (3)	0.0203 (9)
C14_5	0.6322 (4)	0.30167 (10)	0.3125 (4)	0.0231 (10)
H14_5	0.658184	0.309777	0.375945	0.028*
C15_5	0.5967 (4)	0.27470 (10)	0.2948 (4)	0.0246 (10)
H15_5	0.600066	0.264559	0.348278	0.030*
C16_5	0.5572 (4)	0.26228 (10)	0.2035 (4)	0.0257 (10)
C17_5	0.5174 (4)	0.23342 (10)	0.1868 (4)	0.0316 (11)
H17A_5	0.536251	0.224901	0.250522	0.047*
H17B_5	0.545082	0.222887	0.152883	0.047*
H17C_5	0.445168	0.233811	0.145999	0.047*
C18_5	0.5516 (3)	0.27723 (9)	0.1246 (4)	0.0239 (10)
H18_5	0.524455	0.269276	0.060822	0.029*
C19_5	0.5864 (3)	0.30390 (10)	0.1409 (3)	0.0231 (9)
C20_5	0.5902 (3)	0.32415 (9)	0.0754 (3)	0.0243 (8)
C21_5	0.6403 (3)	0.34973 (10)	0.1402 (3)	0.0257 (9)
O1_6	0.4152 (3)	0.37056 (7)	0.7024 (3)	0.0273 (7)
O2_6	0.6828 (2)	0.42809 (6)	0.8522 (2)	0.0234 (6)
O3_6	0.6965 (2)	0.38121 (6)	0.6769 (3)	0.0328 (7)
O4_6	0.6237 (3)	0.33553 (7)	0.5338 (2)	0.0357 (7)
N1_6	0.5617 (3)	0.39456 (7)	0.7950 (3)	0.0194 (8)
N2_6	0.6771 (3)	0.34914 (7)	0.7746 (3)	0.0216 (7)
C1_6	0.4640 (4)	0.39107 (10)	0.7180 (4)	0.0212 (10)
C2_6	0.4362 (4)	0.41762 (9)	0.6629 (3)	0.0191 (9)
C3_6	0.3478 (4)	0.42628 (9)	0.5825 (3)	0.0248 (9)
H3_6	0.291769	0.414625	0.552389	0.030*
C4_6	0.3442 (4)	0.45274 (9)	0.5476 (4)	0.0255 (10)
H4_6	0.284917	0.459364	0.492999	0.031*
C5_6	0.4277 (3)	0.46941 (8)	0.5929 (3)	0.0238 (9)
H5_6	0.423711	0.487358	0.568360	0.029*
C6_6	0.5168 (3)	0.46066 (8)	0.6730 (3)	0.0229 (9)
H6_6	0.573365	0.472120	0.702539	0.028*
C7_6	0.5190 (4)	0.43468 (9)	0.7073 (3)	0.0197 (9)
C8_6	0.5990 (3)	0.42019 (9)	0.7923 (3)	0.0193 (9)
C9_6	0.6197 (3)	0.37469 (8)	0.8716 (3)	0.0211 (9)
H9A_6	0.577815	0.358749	0.864775	0.025*
H9B_6	0.642454	0.382918	0.937410	0.025*
C10_6	0.7095 (3)	0.36534 (8)	0.8638 (3)	0.0198 (8)
H10_6	0.740697	0.382185	0.855442	0.024*
C11_6	0.7879 (3)	0.35138 (8)	0.9567 (3)	0.0242 (8)
H11_6	0.790877	0.356079	1.017158	0.029*
C12_6	0.8518 (3)	0.33339 (9)	0.9606 (4)	0.0305 (9)
H12A_6	0.851400	0.328110	0.901862	0.037*
H12B_6	0.898565	0.325632	1.022211	0.037*
C13_6	0.6388 (3)	0.32232 (9)	0.7600 (3)	0.0195 (9)
C14_6	0.6243 (4)	0.30655 (9)	0.8239 (4)	0.0215 (10)
H14_6	0.638566	0.313375	0.886609	0.026*
C15_6	0.5879 (4)	0.28013 (10)	0.7946 (4)	0.0240 (10)
H15_6	0.578686	0.268948	0.839024	0.029*
C16_6	0.5647 (4)	0.26958 (10)	0.7028 (4)	0.0240 (10)
C17_6	0.5234 (4)	0.24104 (10)	0.6742 (4)	0.0339 (12)
H17A_6	0.537165	0.230839	0.733738	0.051*
H17B_6	0.554533	0.231811	0.641024	0.051*
H17C_6	0.451787	0.241970	0.629441	0.051*
C18_6	0.5763 (4)	0.28631 (10)	0.6371 (3)	0.0257 (10)
H18_6	0.558937	0.279841	0.573067	0.031*
C19_6	0.6137 (3)	0.31264 (9)	0.6660 (3)	0.0223 (9)
C20_6	0.6348 (3)	0.33441 (10)	0.6168 (3)	0.0266 (9)
C21_6	0.6740 (3)	0.35872 (9)	0.6906 (3)	0.0228 (8)
O1_3	0.4854 (2)	0.53579 (6)	0.5916 (2)	0.0265 (6)
O2_3	0.5869 (3)	0.58774 (6)	0.4169 (3)	0.0248 (7)
O3_3	0.4024 (3)	0.53684 (7)	0.2480 (3)	0.0351 (8)
O4_3	0.2658 (3)	0.48966 (8)	0.1960 (3)	0.0388 (9)
N1_3	0.5512 (3)	0.55643 (7)	0.5052 (3)	0.0213 (7)
N2_3	0.5102 (3)	0.50777 (7)	0.3727 (3)	0.0223 (7)
C1_3	0.4881 (3)	0.55482 (8)	0.5437 (3)	0.0209 (8)
C2_3	0.4285 (3)	0.58042 (8)	0.5129 (3)	0.0220 (8)
C3_3	0.3542 (3)	0.58958 (8)	0.5299 (3)	0.0234 (8)
H3_3	0.333800	0.579228	0.568004	0.028*
C4_3	0.3103 (3)	0.61474 (9)	0.4885 (3)	0.0269 (10)
H4_3	0.259568	0.621632	0.499285	0.032*
C5_3	0.3398 (4)	0.62982 (10)	0.4319 (4)	0.0258 (10)
H5_3	0.308041	0.646637	0.403677	0.031*
C6_3	0.4151 (4)	0.62054 (9)	0.4162 (4)	0.0237 (10)
H6_3	0.436568	0.630872	0.378883	0.028*
C7_3	0.4575 (3)	0.59558 (8)	0.4571 (3)	0.0202 (9)
C8_3	0.5392 (3)	0.58099 (9)	0.4542 (3)	0.0206 (9)
C9_3	0.6242 (3)	0.53611 (8)	0.5166 (3)	0.0224 (8)
H9A_3	0.624975	0.521106	0.559348	0.027*
H9B_3	0.690751	0.544498	0.548477	0.027*
C10_3	0.5989 (3)	0.52487 (8)	0.4158 (3)	0.0220 (8)
H10_3	0.582409	0.540998	0.371102	0.026*
C11_3	0.6875 (3)	0.51140 (8)	0.4184 (4)	0.0274 (9)
H11_3	0.751016	0.516899	0.469335	0.033*
C12_3	0.6842 (4)	0.49302 (10)	0.3571 (4)	0.0359 (10)
H12A_3	0.622252	0.486909	0.304972	0.043*
H12B_3	0.743834	0.485664	0.364375	0.043*
C13_3	0.5042 (3)	0.48033 (8)	0.4001 (3)	0.0206 (8)
C14_3	0.5771 (3)	0.46573 (8)	0.4788 (3)	0.0216 (8)
H14_3	0.638246	0.473803	0.525051	0.026*
C15_3	0.5554 (3)	0.43837 (9)	0.4862 (3)	0.0223 (8)
H15_3	0.604129	0.427767	0.538977	0.027*
C16_3	0.4658 (4)	0.42589 (10)	0.4200 (4)	0.0249 (10)
C17_3	0.4482 (4)	0.39633 (9)	0.4324 (4)	0.0311 (11)
H17A_3	0.419002	0.394880	0.475116	0.047*
H17B_3	0.511195	0.386469	0.462450	0.047*
H17C_3	0.402924	0.388408	0.367595	0.047*
C18_3	0.3915 (4)	0.44170 (10)	0.3434 (4)	0.0256 (10)
H18_3	0.328787	0.434084	0.298873	0.031*
C19_3	0.4129 (3)	0.46869 (9)	0.3350 (3)	0.0241 (9)
C20_3	0.3525 (4)	0.48989 (11)	0.2630 (4)	0.0294 (11)
C21_3	0.4217 (4)	0.51506 (9)	0.2901 (4)	0.0265 (9)
O1_4	0.4378 (2)	0.53544 (6)	1.0109 (2)	0.0303 (7)
O2_4	0.5801 (3)	0.59817 (6)	0.9053 (3)	0.0259 (7)
O3_4	0.3686 (2)	0.54477 (6)	0.7109 (2)	0.0275 (7)
O4_4	0.2411 (3)	0.49607 (7)	0.6637 (2)	0.0288 (7)
N1_4	0.5274 (3)	0.56239 (7)	0.9621 (3)	0.0225 (8)
N2_4	0.4872 (3)	0.51554 (7)	0.8264 (3)	0.0194 (7)
C1_4	0.4519 (3)	0.55703 (8)	0.9834 (3)	0.0218 (8)
C2_4	0.3958 (3)	0.58335 (8)	0.9635 (3)	0.0226 (8)
C3_4	0.3160 (3)	0.59003 (9)	0.9745 (3)	0.0262 (9)
H3_4	0.288500	0.577295	0.999933	0.031*
C4_4	0.2770 (4)	0.61647 (9)	0.9466 (4)	0.0266 (10)
H4_4	0.222670	0.621850	0.954252	0.032*
C5_4	0.3167 (4)	0.63479 (10)	0.9081 (4)	0.0258 (10)
H5_4	0.288392	0.652446	0.888884	0.031*
C6_4	0.3972 (4)	0.62782 (9)	0.8969 (4)	0.0236 (10)
H6_4	0.424299	0.640307	0.870260	0.028*
C7_4	0.4363 (3)	0.60180 (9)	0.9266 (3)	0.0204 (9)
C8_4	0.5224 (3)	0.58888 (9)	0.9277 (3)	0.0208 (9)
C9_4	0.6028 (3)	0.54326 (9)	0.9705 (3)	0.0244 (9)
H9A_4	0.607008	0.527683	1.012827	0.029*
H9B_4	0.668026	0.552374	1.001322	0.029*
C10_4	0.5751 (3)	0.53307 (8)	0.8672 (3)	0.0211 (8)
H10_4	0.556270	0.549536	0.823819	0.025*
C11_4	0.6580 (3)	0.51947 (7)	0.8605 (3)	0.0231 (8)
H11_4	0.641562	0.511635	0.798571	0.028*
C12_4	0.7512 (3)	0.51724 (8)	0.9315 (3)	0.0275 (9)
H12A_4	0.771691	0.524710	0.995007	0.033*
H12B_4	0.797669	0.508164	0.919061	0.033*
C13_4	0.4857 (3)	0.48841 (8)	0.8584 (3)	0.0175 (8)
C14_4	0.5629 (3)	0.47418 (8)	0.9358 (3)	0.0210 (8)
H14_4	0.626271	0.482133	0.975518	0.025*
C15_4	0.5418 (3)	0.44755 (9)	0.9518 (3)	0.0225 (8)
H15_4	0.592697	0.437363	1.004283	0.027*
C16_4	0.4498 (3)	0.43522 (9)	0.8944 (3)	0.0204 (9)
C17_4	0.4306 (4)	0.40650 (9)	0.9169 (4)	0.0263 (10)
H17A_4	0.380102	0.406981	0.936763	0.039*
H17B_4	0.491897	0.398830	0.970685	0.039*
H17C_4	0.407361	0.395137	0.857783	0.039*
C18_4	0.3732 (4)	0.45001 (9)	0.8177 (3)	0.0218 (9)
H18_4	0.309699	0.442090	0.778332	0.026*
C19_4	0.3922 (3)	0.47668 (9)	0.8005 (3)	0.0209 (9)
C20_4	0.3285 (3)	0.49710 (9)	0.7285 (3)	0.0206 (9)
C21_4	0.3949 (4)	0.52273 (10)	0.7511 (3)	0.0223 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1_1	0.045 (2)	0.0240 (16)	0.0283 (19)	−0.0018 (14)	0.0175 (17)	0.0046 (14)
O2_1	0.0332 (19)	0.0342 (19)	0.0194 (17)	−0.0035 (15)	0.0115 (14)	0.0028 (14)
O3_1	0.038 (2)	0.040 (2)	0.038 (2)	0.0040 (17)	0.0240 (19)	−0.0029 (17)
O4_1	0.033 (2)	0.055 (2)	0.045 (2)	−0.0060 (18)	0.0290 (19)	−0.0076 (19)
N1_1	0.030 (2)	0.0202 (18)	0.0180 (19)	−0.0049 (15)	0.0131 (17)	−0.0043 (14)
N2_1	0.031 (2)	0.025 (2)	0.027 (2)	−0.0057 (17)	0.0189 (18)	−0.0066 (16)
C1_1	0.032 (3)	0.024 (2)	0.021 (2)	−0.0077 (19)	0.016 (2)	−0.0014 (18)
C2_1	0.030 (3)	0.022 (2)	0.019 (2)	−0.0073 (19)	0.014 (2)	−0.0016 (17)
C3_1	0.038 (3)	0.031 (3)	0.024 (2)	−0.015 (2)	0.018 (2)	−0.005 (2)
C4_1	0.042 (3)	0.032 (3)	0.038 (3)	−0.019 (2)	0.028 (3)	−0.015 (2)
C5_1	0.038 (3)	0.027 (2)	0.038 (3)	−0.012 (2)	0.024 (3)	−0.016 (2)
C6_1	0.032 (3)	0.024 (2)	0.033 (3)	−0.005 (2)	0.017 (2)	−0.005 (2)
C7_1	0.027 (2)	0.025 (2)	0.018 (2)	−0.0078 (19)	0.013 (2)	−0.0013 (18)
C8_1	0.027 (2)	0.026 (2)	0.022 (2)	−0.0072 (18)	0.012 (2)	−0.0027 (18)
C9_1	0.029 (2)	0.026 (2)	0.026 (2)	−0.0071 (18)	0.017 (2)	−0.0078 (18)
C10_1	0.030 (3)	0.032 (2)	0.024 (2)	−0.0084 (19)	0.019 (2)	−0.0059 (19)
C11_1	0.039 (3)	0.034 (2)	0.022 (2)	−0.014 (2)	0.017 (2)	−0.012 (2)
C12_1	0.038 (3)	0.021 (2)	0.031 (3)	0.0050 (19)	0.020 (2)	−0.0029 (18)
C13_1	0.027 (2)	0.033 (3)	0.019 (2)	−0.007 (2)	0.012 (2)	−0.0062 (18)
C14_1	0.028 (2)	0.029 (2)	0.029 (2)	−0.0046 (19)	0.017 (2)	−0.0065 (19)
C15_1	0.036 (3)	0.029 (2)	0.027 (2)	−0.0035 (19)	0.019 (2)	−0.0063 (19)
C16_1	0.033 (3)	0.031 (2)	0.021 (2)	−0.0087 (19)	0.012 (2)	−0.0036 (17)
C17_1	0.044 (3)	0.037 (2)	0.027 (2)	−0.006 (2)	0.017 (2)	0.0007 (19)
C18_1	0.028 (2)	0.041 (3)	0.019 (2)	−0.013 (2)	0.0138 (19)	−0.0077 (18)
C19_1	0.032 (3)	0.034 (3)	0.024 (2)	−0.011 (2)	0.018 (2)	−0.012 (2)
C20_1	0.030 (3)	0.039 (3)	0.029 (3)	−0.005 (2)	0.019 (2)	−0.007 (2)
C21_1	0.033 (3)	0.036 (3)	0.023 (2)	−0.004 (2)	0.018 (2)	−0.007 (2)
O1_2	0.045 (2)	0.0303 (18)	0.034 (2)	−0.0006 (16)	0.0196 (18)	0.0078 (16)
O2_2	0.046 (2)	0.0234 (16)	0.0236 (17)	0.0013 (15)	0.0164 (17)	0.0005 (13)
O3_2	0.035 (2)	0.0286 (17)	0.0326 (19)	0.0092 (15)	0.0212 (17)	0.0019 (15)
O4_2	0.035 (2)	0.0396 (19)	0.040 (2)	0.0015 (16)	0.0273 (18)	−0.0008 (16)
N1_2	0.038 (2)	0.0184 (18)	0.023 (2)	−0.0026 (16)	0.0193 (19)	−0.0036 (15)
N2_2	0.027 (2)	0.0195 (18)	0.0222 (19)	0.0003 (15)	0.0141 (17)	−0.0002 (15)
C1_2	0.035 (3)	0.027 (2)	0.023 (2)	−0.007 (2)	0.017 (2)	0.0008 (19)
C2_2	0.033 (3)	0.028 (2)	0.021 (2)	−0.010 (2)	0.016 (2)	−0.0036 (19)
C3_2	0.044 (3)	0.046 (3)	0.022 (3)	−0.025 (3)	0.018 (2)	−0.008 (2)
C4_2	0.052 (4)	0.047 (3)	0.035 (3)	−0.030 (3)	0.031 (3)	−0.022 (3)
C5_2	0.043 (3)	0.038 (3)	0.041 (3)	−0.022 (3)	0.031 (3)	−0.026 (3)
C6_2	0.036 (3)	0.028 (3)	0.034 (3)	−0.010 (2)	0.023 (3)	−0.013 (2)
C7_2	0.029 (3)	0.028 (3)	0.020 (2)	−0.009 (2)	0.016 (2)	−0.0066 (19)
C8_2	0.029 (2)	0.021 (2)	0.021 (2)	−0.0048 (18)	0.013 (2)	−0.0023 (18)
C9_2	0.036 (3)	0.0180 (19)	0.028 (2)	−0.0019 (18)	0.022 (2)	−0.0023 (17)
C10_2	0.034 (3)	0.0176 (19)	0.023 (2)	0.0033 (17)	0.017 (2)	0.0035 (16)
C11_2	0.034 (3)	0.0156 (18)	0.023 (2)	0.0011 (17)	0.015 (2)	0.0000 (16)
C12_2	0.048 (3)	0.025 (2)	0.021 (2)	0.007 (2)	0.018 (2)	0.0001 (18)
C13_2	0.026 (2)	0.015 (2)	0.017 (2)	−0.0003 (17)	0.0090 (18)	0.0013 (15)
C14_2	0.023 (2)	0.021 (2)	0.025 (2)	−0.0017 (16)	0.0155 (18)	0.0015 (16)
C15_2	0.026 (2)	0.018 (2)	0.026 (2)	0.0025 (17)	0.0154 (18)	−0.0003 (17)
C16_2	0.029 (2)	0.0205 (19)	0.018 (2)	−0.0030 (17)	0.0109 (18)	0.0004 (16)
C17_2	0.034 (2)	0.0213 (19)	0.025 (2)	−0.0021 (17)	0.0114 (19)	0.0023 (16)
C18_2	0.032 (3)	0.024 (2)	0.020 (2)	−0.0058 (18)	0.016 (2)	−0.0011 (16)
C19_2	0.026 (2)	0.023 (2)	0.021 (2)	−0.0055 (18)	0.0144 (19)	−0.0051 (17)
C20_2	0.027 (3)	0.024 (2)	0.025 (2)	−0.0010 (19)	0.014 (2)	−0.0027 (19)
C21_2	0.029 (3)	0.025 (2)	0.019 (2)	0.002 (2)	0.013 (2)	−0.0029 (18)
O1_5	0.0314 (18)	0.0243 (17)	0.0281 (17)	−0.0060 (13)	0.0146 (15)	−0.0009 (13)
O2_5	0.0217 (15)	0.0254 (15)	0.0339 (18)	−0.0015 (12)	0.0104 (15)	0.0024 (14)
O3_5	0.0377 (18)	0.0296 (16)	0.0277 (16)	0.0008 (13)	0.0170 (14)	0.0094 (13)
O4_5	0.0372 (18)	0.0416 (18)	0.0194 (15)	0.0057 (14)	0.0165 (14)	0.0048 (13)
N1_5	0.0221 (19)	0.0197 (17)	0.0214 (18)	0.0014 (14)	0.0100 (16)	0.0011 (14)
N2_5	0.0256 (18)	0.0210 (17)	0.0181 (18)	0.0023 (14)	0.0118 (16)	0.0034 (14)
C1_5	0.024 (2)	0.021 (2)	0.023 (2)	−0.0013 (17)	0.0145 (19)	−0.0045 (17)
C2_5	0.021 (2)	0.023 (2)	0.017 (2)	0.0030 (17)	0.0104 (17)	−0.0014 (17)
C3_5	0.024 (2)	0.029 (2)	0.022 (2)	0.0021 (18)	0.0119 (18)	−0.0042 (18)
C4_5	0.027 (2)	0.037 (3)	0.024 (2)	0.010 (2)	0.0121 (19)	−0.003 (2)
C5_5	0.035 (3)	0.025 (2)	0.026 (2)	0.010 (2)	0.017 (2)	0.0037 (19)
C6_5	0.032 (3)	0.022 (2)	0.026 (2)	0.0040 (18)	0.015 (2)	0.0015 (17)
C7_5	0.028 (2)	0.020 (2)	0.025 (2)	0.0025 (18)	0.015 (2)	−0.0027 (17)
C8_5	0.021 (2)	0.020 (2)	0.020 (2)	0.0014 (16)	0.0099 (18)	−0.0011 (16)
C9_5	0.027 (2)	0.0222 (19)	0.025 (2)	0.0049 (17)	0.0126 (19)	0.0043 (16)
C10_5	0.024 (2)	0.0179 (18)	0.025 (2)	−0.0009 (15)	0.0122 (19)	0.0008 (16)
C11_5	0.026 (2)	0.0183 (17)	0.026 (2)	0.0014 (15)	0.0115 (18)	0.0013 (15)
C12_5	0.027 (2)	0.022 (2)	0.024 (2)	0.0040 (17)	0.0101 (19)	0.0077 (17)
C13_5	0.020 (2)	0.021 (2)	0.021 (2)	0.0062 (16)	0.0112 (18)	0.0029 (16)
C14_5	0.025 (2)	0.025 (2)	0.022 (2)	0.0015 (17)	0.0132 (19)	0.0007 (17)
C15_5	0.025 (2)	0.024 (2)	0.026 (2)	0.0013 (18)	0.014 (2)	0.0049 (18)
C16_5	0.023 (2)	0.023 (2)	0.032 (3)	0.0016 (18)	0.015 (2)	0.0009 (19)
C17_5	0.028 (2)	0.026 (2)	0.039 (3)	−0.0012 (19)	0.015 (2)	−0.001 (2)
C18_5	0.024 (2)	0.028 (2)	0.022 (2)	0.0006 (17)	0.0126 (18)	−0.0027 (17)
C19_5	0.020 (2)	0.031 (3)	0.020 (2)	0.0061 (18)	0.0111 (18)	0.0022 (18)
C20_5	0.023 (2)	0.030 (2)	0.021 (2)	0.0042 (17)	0.0114 (18)	0.0020 (17)
C21_5	0.027 (2)	0.029 (2)	0.022 (2)	0.0059 (18)	0.0133 (19)	0.0080 (19)
O1_6	0.0273 (17)	0.0214 (16)	0.0270 (17)	−0.0060 (13)	0.0089 (14)	−0.0023 (13)
O2_6	0.0204 (15)	0.0204 (13)	0.0248 (16)	−0.0017 (11)	0.0078 (13)	−0.0010 (12)
O3_6	0.0393 (18)	0.0303 (16)	0.0359 (18)	0.0023 (14)	0.0241 (16)	0.0129 (14)
O4_6	0.045 (2)	0.0451 (19)	0.0264 (16)	0.0139 (16)	0.0247 (16)	0.0109 (14)
N1_6	0.0217 (18)	0.0144 (16)	0.0210 (18)	−0.0013 (14)	0.0097 (15)	0.0010 (14)
N2_6	0.0253 (19)	0.0188 (17)	0.0227 (19)	0.0020 (14)	0.0136 (16)	0.0052 (15)
C1_6	0.022 (2)	0.019 (2)	0.021 (2)	0.0014 (17)	0.0104 (18)	−0.0020 (17)
C2_6	0.020 (2)	0.018 (2)	0.0171 (19)	0.0003 (16)	0.0080 (17)	−0.0027 (16)
C3_6	0.029 (2)	0.020 (2)	0.022 (2)	0.0017 (18)	0.0101 (18)	−0.0052 (17)
C4_6	0.033 (3)	0.021 (2)	0.022 (2)	0.0066 (19)	0.013 (2)	−0.0009 (17)
C5_6	0.034 (2)	0.0164 (18)	0.021 (2)	0.0046 (17)	0.0130 (19)	−0.0005 (15)
C6_6	0.028 (2)	0.0148 (18)	0.026 (2)	0.0010 (16)	0.013 (2)	−0.0024 (15)
C7_6	0.023 (2)	0.0168 (19)	0.018 (2)	0.0010 (16)	0.0098 (18)	−0.0020 (16)
C8_6	0.021 (2)	0.0159 (19)	0.022 (2)	0.0017 (15)	0.0113 (18)	0.0003 (16)
C9_6	0.026 (2)	0.0159 (18)	0.024 (2)	0.0025 (16)	0.0147 (18)	0.0028 (15)
C10_6	0.0178 (19)	0.0191 (18)	0.019 (2)	−0.0017 (15)	0.0069 (16)	0.0016 (15)
C11_6	0.025 (2)	0.0188 (18)	0.027 (2)	−0.0037 (16)	0.0116 (19)	0.0015 (16)
C12_6	0.026 (2)	0.027 (2)	0.035 (2)	0.0052 (18)	0.012 (2)	0.0092 (19)
C13_6	0.020 (2)	0.018 (2)	0.020 (2)	0.0044 (15)	0.0096 (17)	0.0031 (16)
C14_6	0.024 (2)	0.020 (2)	0.023 (2)	0.0007 (17)	0.0139 (19)	0.0007 (16)
C15_6	0.027 (2)	0.022 (2)	0.026 (2)	0.0000 (17)	0.015 (2)	0.0018 (18)
C16_6	0.022 (2)	0.022 (2)	0.024 (2)	0.0013 (17)	0.0095 (18)	−0.0037 (18)
C17_6	0.036 (3)	0.023 (2)	0.035 (3)	−0.003 (2)	0.012 (2)	−0.005 (2)
C18_6	0.026 (2)	0.028 (2)	0.020 (2)	0.0062 (19)	0.0094 (19)	0.0009 (19)
C19_6	0.024 (2)	0.026 (2)	0.020 (2)	0.0065 (17)	0.0129 (18)	0.0025 (17)
C20_6	0.027 (2)	0.035 (2)	0.021 (2)	0.014 (2)	0.0147 (19)	0.0099 (19)
C21_6	0.022 (2)	0.025 (2)	0.023 (2)	0.0042 (16)	0.0130 (18)	0.0086 (17)
O1_3	0.0332 (16)	0.0218 (13)	0.0296 (16)	−0.0015 (12)	0.0195 (14)	0.0029 (12)
O2_3	0.0301 (16)	0.0195 (15)	0.0331 (17)	0.0004 (13)	0.0220 (14)	0.0017 (13)
O3_3	0.039 (2)	0.0284 (18)	0.0330 (19)	0.0102 (16)	0.0141 (17)	0.0092 (15)
O4_3	0.0275 (19)	0.046 (2)	0.027 (2)	0.0033 (16)	0.0022 (16)	−0.0049 (16)
N1_3	0.0262 (18)	0.0138 (15)	0.0275 (19)	0.0026 (13)	0.0162 (17)	0.0007 (14)
N2_3	0.0242 (18)	0.0187 (17)	0.0216 (18)	0.0051 (14)	0.0097 (16)	0.0005 (14)
C1_3	0.025 (2)	0.0171 (18)	0.022 (2)	−0.0049 (15)	0.0129 (18)	−0.0043 (16)
C2_3	0.025 (2)	0.0167 (18)	0.023 (2)	−0.0020 (16)	0.0105 (18)	−0.0051 (16)
C3_3	0.025 (2)	0.0219 (19)	0.026 (2)	−0.0021 (16)	0.0147 (18)	−0.0039 (17)
C4_3	0.024 (2)	0.026 (2)	0.030 (2)	−0.0024 (18)	0.014 (2)	−0.0118 (19)
C5_3	0.029 (2)	0.018 (2)	0.031 (3)	0.0014 (17)	0.014 (2)	−0.0053 (18)
C6_3	0.029 (2)	0.014 (2)	0.027 (2)	−0.0008 (17)	0.013 (2)	−0.0034 (17)
C7_3	0.021 (2)	0.0144 (19)	0.027 (2)	−0.0026 (15)	0.0133 (19)	−0.0048 (16)
C8_3	0.023 (2)	0.0126 (18)	0.025 (2)	−0.0028 (16)	0.0112 (18)	−0.0023 (16)
C9_3	0.023 (2)	0.0177 (18)	0.026 (2)	0.0037 (15)	0.0122 (18)	0.0024 (16)
C10_3	0.026 (2)	0.0165 (18)	0.028 (2)	0.0018 (15)	0.0173 (18)	0.0009 (16)
C11_3	0.030 (2)	0.0218 (19)	0.035 (2)	0.0034 (17)	0.020 (2)	0.0021 (18)
C12_3	0.037 (3)	0.042 (3)	0.034 (2)	0.014 (2)	0.021 (2)	0.001 (2)
C13_3	0.022 (2)	0.021 (2)	0.024 (2)	0.0008 (16)	0.0153 (19)	−0.0024 (16)
C14_3	0.023 (2)	0.020 (2)	0.024 (2)	−0.0003 (16)	0.0130 (18)	−0.0017 (16)
C15_3	0.027 (2)	0.0200 (19)	0.023 (2)	0.0012 (16)	0.0145 (18)	0.0012 (16)
C16_3	0.028 (2)	0.025 (2)	0.027 (2)	−0.0049 (18)	0.018 (2)	−0.0048 (18)
C17_3	0.042 (3)	0.024 (2)	0.038 (3)	−0.009 (2)	0.028 (2)	−0.006 (2)
C18_3	0.027 (2)	0.027 (2)	0.025 (2)	−0.0032 (19)	0.015 (2)	−0.0089 (18)
C19_3	0.023 (2)	0.029 (2)	0.021 (2)	0.0007 (18)	0.0117 (19)	−0.0062 (18)
C20_3	0.025 (2)	0.035 (3)	0.023 (2)	0.008 (2)	0.008 (2)	−0.006 (2)
C21_3	0.028 (2)	0.028 (2)	0.025 (2)	0.0103 (19)	0.014 (2)	0.0011 (18)
O1_4	0.0366 (17)	0.0220 (14)	0.0387 (18)	−0.0021 (12)	0.0236 (16)	0.0043 (13)
O2_4	0.0271 (16)	0.0265 (17)	0.0307 (17)	−0.0052 (13)	0.0193 (14)	−0.0038 (13)
O3_4	0.0313 (17)	0.0246 (15)	0.0294 (17)	0.0075 (13)	0.0173 (15)	0.0094 (13)
O4_4	0.0228 (17)	0.0339 (17)	0.0236 (17)	0.0044 (13)	0.0068 (14)	0.0014 (13)
N1_4	0.0268 (19)	0.0176 (18)	0.0239 (19)	−0.0024 (14)	0.0133 (16)	−0.0029 (14)
N2_4	0.0206 (18)	0.0180 (16)	0.0202 (18)	−0.0008 (14)	0.0104 (16)	0.0017 (13)
C1_4	0.026 (2)	0.0192 (18)	0.022 (2)	−0.0019 (16)	0.0137 (18)	−0.0025 (16)
C2_4	0.026 (2)	0.0189 (18)	0.021 (2)	−0.0022 (16)	0.0110 (18)	−0.0006 (16)
C3_4	0.030 (2)	0.0213 (19)	0.032 (2)	−0.0044 (17)	0.019 (2)	−0.0053 (18)
C4_4	0.027 (2)	0.024 (2)	0.033 (3)	0.0001 (18)	0.017 (2)	−0.0064 (19)
C5_4	0.031 (2)	0.017 (2)	0.026 (2)	0.0007 (18)	0.012 (2)	−0.0029 (17)
C6_4	0.032 (2)	0.016 (2)	0.024 (2)	−0.0043 (17)	0.015 (2)	−0.0023 (16)
C7_4	0.025 (2)	0.018 (2)	0.016 (2)	−0.0039 (17)	0.0089 (18)	−0.0040 (16)
C8_4	0.022 (2)	0.021 (2)	0.020 (2)	−0.0060 (17)	0.0102 (18)	−0.0049 (16)
C9_4	0.022 (2)	0.025 (2)	0.027 (2)	0.0007 (16)	0.0133 (19)	−0.0017 (17)
C10_4	0.024 (2)	0.0163 (18)	0.025 (2)	−0.0014 (15)	0.0137 (18)	−0.0017 (15)
C11_4	0.029 (2)	0.0130 (16)	0.031 (2)	−0.0002 (15)	0.0184 (19)	0.0002 (16)
C12_4	0.028 (2)	0.0212 (19)	0.038 (2)	0.0034 (17)	0.020 (2)	0.0026 (17)
C13_4	0.0199 (19)	0.0182 (19)	0.0176 (19)	0.0001 (15)	0.0117 (17)	−0.0010 (15)
C14_4	0.023 (2)	0.023 (2)	0.019 (2)	0.0000 (16)	0.0113 (18)	0.0017 (16)
C15_4	0.026 (2)	0.022 (2)	0.020 (2)	0.0002 (17)	0.0119 (18)	0.0007 (16)
C16_4	0.022 (2)	0.019 (2)	0.023 (2)	−0.0007 (17)	0.0139 (19)	−0.0008 (16)
C17_4	0.033 (2)	0.020 (2)	0.034 (2)	−0.0003 (18)	0.022 (2)	0.0021 (18)
C18_4	0.025 (2)	0.022 (2)	0.023 (2)	−0.0012 (17)	0.0148 (19)	−0.0035 (16)
C19_4	0.021 (2)	0.024 (2)	0.019 (2)	0.0032 (17)	0.0106 (18)	0.0007 (17)
C20_4	0.021 (2)	0.027 (2)	0.015 (2)	0.0025 (17)	0.0097 (18)	−0.0005 (16)
C21_4	0.026 (2)	0.026 (2)	0.019 (2)	0.0068 (18)	0.0145 (19)	0.0025 (18)

Geometric parameters (Å, º)

O1_1—C1_1	1.217 (7)	O1_6—C1_6	1.211 (6)
O2_1—C8_1	1.208 (7)	O2_6—C8_6	1.230 (6)
O3_1—C21_1	1.203 (8)	O3_6—C21_6	1.209 (5)
O4_1—C20_1	1.215 (7)	O4_6—C20_6	1.221 (5)
N1_1—C1_1	1.393 (6)	N1_6—C1_6	1.404 (6)
N1_1—C8_1	1.401 (7)	N1_6—C8_6	1.395 (6)
N1_1—C9_1	1.449 (6)	N1_6—C9_6	1.457 (6)
N2_1—C10_1	1.465 (6)	N2_6—C10_6	1.458 (5)
N2_1—C13_1	1.405 (7)	N2_6—C13_6	1.415 (6)
N2_1—C21_1	1.386 (7)	N2_6—C21_6	1.371 (5)
C1_1—C2_1	1.486 (8)	C1_6—C2_6	1.501 (6)
C2_1—C3_1	1.386 (8)	C2_6—C3_6	1.390 (7)
C2_1—C7_1	1.391 (8)	C2_6—C7_6	1.399 (6)
C3_1—C4_1	1.383 (9)	C3_6—C4_6	1.398 (6)
C4_1—C5_1	1.386 (10)	C4_6—C5_6	1.395 (7)
C5_1—C6_1	1.394 (8)	C5_6—C6_6	1.395 (6)
C6_1—C7_1	1.377 (8)	C6_6—C7_6	1.376 (6)
C7_1—C8_1	1.478 (7)	C7_6—C8_6	1.474 (7)
C9_1—C10_1	1.528 (7)	C9_6—C10_6	1.536 (6)
C10_1—C11_1	1.496 (6)	C10_6—C11_6	1.516 (6)
C11_1—C12_1	1.317 (7)	C11_6—C12_6	1.310 (6)
C13_1—C14_1	1.385 (8)	C13_6—C14_6	1.368 (7)
C13_1—C19_1	1.406 (7)	C13_6—C19_6	1.399 (6)
C14_1—C15_1	1.399 (7)	C14_6—C15_6	1.397 (7)
C15_1—C16_1	1.403 (7)	C15_6—C16_6	1.391 (8)
C16_1—C17_1	1.511 (6)	C16_6—C17_6	1.512 (6)
C16_1—C18_1	1.398 (7)	C16_6—C18_6	1.395 (7)
C18_1—C19_1	1.378 (8)	C18_6—C19_6	1.397 (6)
C19_1—C20_1	1.459 (9)	C19_6—C20_6	1.446 (6)
C20_1—C21_1	1.560 (8)	C20_6—C21_6	1.555 (7)
O1_2—C1_2	1.212 (7)	O1_3—C1_3	1.211 (5)
O2_2—C8_2	1.209 (7)	O2_3—C8_3	1.199 (6)
O3_2—C21_2	1.210 (7)	O3_3—C21_3	1.211 (6)
O4_2—C20_2	1.210 (7)	O4_3—C20_3	1.229 (6)
N1_2—C1_2	1.404 (6)	N1_3—C1_3	1.387 (5)
N1_2—C8_2	1.400 (6)	N1_3—C8_3	1.404 (5)
N1_2—C9_2	1.445 (6)	N1_3—C9_3	1.456 (5)
N2_2—C10_2	1.461 (6)	N2_3—C10_3	1.464 (5)
N2_2—C13_2	1.413 (6)	N2_3—C13_3	1.429 (5)
N2_2—C21_2	1.375 (7)	N2_3—C21_3	1.386 (6)
C1_2—C2_2	1.488 (8)	C1_3—C2_3	1.493 (6)
C2_2—C3_2	1.380 (8)	C2_3—C3_3	1.385 (6)
C2_2—C7_2	1.389 (8)	C2_3—C7_3	1.383 (6)
C3_2—C4_2	1.388 (10)	C3_3—C4_3	1.403 (6)
C4_2—C5_2	1.376 (11)	C4_3—C5_3	1.395 (7)
C5_2—C6_2	1.389 (8)	C5_3—C6_3	1.390 (7)
C6_2—C7_2	1.377 (8)	C6_3—C7_3	1.387 (6)
C7_2—C8_2	1.474 (7)	C7_3—C8_3	1.481 (6)
C9_2—C10_2	1.541 (7)	C9_3—C10_3	1.522 (6)
C10_2—C11_2	1.499 (6)	C10_3—C11_3	1.514 (6)
C11_2—C12_2	1.322 (7)	C11_3—C12_3	1.297 (6)
C13_2—C14_2	1.386 (7)	C13_3—C14_3	1.386 (6)
C13_2—C19_2	1.398 (7)	C13_3—C19_3	1.394 (6)
C14_2—C15_2	1.396 (6)	C14_3—C15_3	1.403 (6)
C15_2—C16_2	1.404 (6)	C15_3—C16_3	1.399 (6)
C16_2—C17_2	1.504 (6)	C16_3—C17_3	1.506 (6)
C16_2—C18_2	1.399 (7)	C16_3—C18_3	1.412 (7)
C18_2—C19_2	1.373 (7)	C18_3—C19_3	1.388 (6)
C19_2—C20_2	1.471 (8)	C19_3—C20_3	1.475 (6)
C20_2—C21_2	1.558 (7)	C20_3—C21_3	1.554 (7)
O1_5—C1_5	1.209 (6)	O1_4—C1_4	1.203 (5)
O2_5—C8_5	1.227 (6)	O2_4—C8_4	1.205 (6)
O3_5—C21_5	1.206 (5)	O3_4—C21_4	1.214 (6)
O4_5—C20_5	1.215 (5)	O4_4—C20_4	1.229 (6)
N1_5—C1_5	1.408 (7)	N1_4—C1_4	1.399 (5)
N1_5—C8_5	1.392 (6)	N1_4—C8_4	1.393 (5)
N1_5—C9_5	1.450 (6)	N1_4—C9_4	1.458 (6)
N2_5—C10_5	1.470 (5)	N2_4—C10_4	1.468 (5)
N2_5—C13_5	1.422 (6)	N2_4—C13_4	1.426 (5)
N2_5—C21_5	1.369 (5)	N2_4—C21_4	1.375 (6)
C1_5—C2_5	1.498 (6)	C1_4—C2_4	1.503 (6)
C2_5—C3_5	1.389 (6)	C2_4—C3_4	1.378 (6)
C2_5—C7_5	1.400 (7)	C2_4—C7_4	1.383 (6)
C3_5—C4_5	1.400 (7)	C3_4—C4_4	1.407 (6)
C4_5—C5_5	1.399 (7)	C4_4—C5_4	1.387 (7)
C5_5—C6_5	1.388 (7)	C5_4—C6_4	1.394 (7)
C6_5—C7_5	1.384 (7)	C6_4—C7_4	1.391 (6)
C7_5—C8_5	1.474 (7)	C7_4—C8_4	1.479 (6)
C9_5—C10_5	1.530 (6)	C9_4—C10_4	1.531 (6)
C10_5—C11_5	1.512 (6)	C10_4—C11_4	1.504 (6)
C11_5—C12_5	1.320 (6)	C11_4—C12_4	1.322 (6)
C13_5—C14_5	1.368 (7)	C13_4—C14_4	1.395 (6)
C13_5—C19_5	1.400 (6)	C13_4—C19_4	1.401 (6)
C14_5—C15_5	1.407 (7)	C14_4—C15_4	1.400 (6)
C15_5—C16_5	1.381 (8)	C15_4—C16_4	1.395 (6)
C16_5—C17_5	1.515 (6)	C16_4—C17_4	1.518 (6)
C16_5—C18_5	1.399 (7)	C16_4—C18_4	1.402 (6)
C18_5—C19_5	1.391 (6)	C18_4—C19_4	1.397 (6)
C19_5—C20_5	1.448 (6)	C19_4—C20_4	1.462 (6)
C20_5—C21_5	1.556 (7)	C20_4—C21_4	1.553 (7)
C1_1—N1_1—C8_1	112.1 (4)	C1_6—N1_6—C9_6	125.9 (4)
C1_1—N1_1—C9_1	126.0 (4)	C8_6—N1_6—C1_6	112.1 (4)
C8_1—N1_1—C9_1	121.8 (4)	C8_6—N1_6—C9_6	122.0 (4)
C13_1—N2_1—C10_1	125.8 (4)	C13_6—N2_6—C10_6	125.3 (3)
C21_1—N2_1—C10_1	122.1 (5)	C21_6—N2_6—C10_6	123.9 (4)
C21_1—N2_1—C13_1	111.4 (5)	C21_6—N2_6—C13_6	110.7 (4)
O1_1—C1_1—N1_1	124.8 (5)	O1_6—C1_6—N1_6	125.4 (4)
O1_1—C1_1—C2_1	129.8 (5)	O1_6—C1_6—C2_6	129.3 (5)
N1_1—C1_1—C2_1	105.4 (4)	N1_6—C1_6—C2_6	105.3 (4)
C3_1—C2_1—C1_1	130.5 (5)	C3_6—C2_6—C1_6	131.0 (4)
C3_1—C2_1—C7_1	120.8 (5)	C3_6—C2_6—C7_6	121.3 (4)
C7_1—C2_1—C1_1	108.6 (4)	C7_6—C2_6—C1_6	107.7 (4)
C4_1—C3_1—C2_1	116.7 (6)	C2_6—C3_6—C4_6	117.7 (4)
C3_1—C4_1—C5_1	122.5 (6)	C5_6—C4_6—C3_6	120.1 (4)
C4_1—C5_1—C6_1	120.7 (6)	C6_6—C5_6—C4_6	122.3 (4)
C7_1—C6_1—C5_1	116.7 (6)	C7_6—C6_6—C5_6	117.0 (4)
C2_1—C7_1—C8_1	107.8 (5)	C2_6—C7_6—C8_6	108.4 (4)
C6_1—C7_1—C2_1	122.5 (5)	C6_6—C7_6—C2_6	121.6 (4)
C6_1—C7_1—C8_1	129.7 (5)	C6_6—C7_6—C8_6	130.0 (4)
O2_1—C8_1—N1_1	124.4 (5)	O2_6—C8_6—N1_6	124.2 (4)
O2_1—C8_1—C7_1	129.6 (5)	O2_6—C8_6—C7_6	129.4 (4)
N1_1—C8_1—C7_1	106.0 (4)	N1_6—C8_6—C7_6	106.4 (4)
N1_1—C9_1—C10_1	110.7 (4)	N1_6—C9_6—C10_6	110.6 (3)
N2_1—C10_1—C9_1	112.2 (4)	N2_6—C10_6—C9_6	110.0 (3)
N2_1—C10_1—C11_1	110.5 (4)	N2_6—C10_6—C11_6	113.5 (3)
C11_1—C10_1—C9_1	114.8 (4)	C11_6—C10_6—C9_6	113.1 (3)
C12_1—C11_1—C10_1	127.5 (5)	C12_6—C11_6—C10_6	125.5 (4)
N2_1—C13_1—C19_1	111.0 (5)	C14_6—C13_6—N2_6	128.2 (4)
C14_1—C13_1—N2_1	129.2 (5)	C14_6—C13_6—C19_6	120.7 (4)
C14_1—C13_1—C19_1	119.7 (5)	C19_6—C13_6—N2_6	111.1 (4)
C13_1—C14_1—C15_1	118.4 (5)	C13_6—C14_6—C15_6	118.3 (5)
C14_1—C15_1—C16_1	122.3 (5)	C16_6—C15_6—C14_6	122.5 (5)
C15_1—C16_1—C17_1	119.9 (5)	C15_6—C16_6—C17_6	120.2 (5)
C18_1—C16_1—C15_1	118.2 (4)	C15_6—C16_6—C18_6	118.4 (4)
C18_1—C16_1—C17_1	121.9 (4)	C18_6—C16_6—C17_6	121.4 (5)
C19_1—C18_1—C16_1	119.8 (4)	C16_6—C18_6—C19_6	119.5 (4)
C13_1—C19_1—C20_1	106.8 (5)	C13_6—C19_6—C20_6	106.7 (4)
C18_1—C19_1—C13_1	121.4 (5)	C18_6—C19_6—C13_6	120.5 (4)
C18_1—C19_1—C20_1	131.8 (5)	C18_6—C19_6—C20_6	132.9 (4)
O4_1—C20_1—C19_1	131.3 (6)	O4_6—C20_6—C19_6	130.4 (5)
O4_1—C20_1—C21_1	122.5 (6)	O4_6—C20_6—C21_6	123.1 (4)
C19_1—C20_1—C21_1	106.3 (5)	C19_6—C20_6—C21_6	106.4 (4)
O3_1—C21_1—N2_1	128.1 (5)	O3_6—C21_6—N2_6	127.4 (4)
O3_1—C21_1—C20_1	127.4 (5)	O3_6—C21_6—C20_6	127.7 (4)
N2_1—C21_1—C20_1	104.5 (5)	N2_6—C21_6—C20_6	105.0 (3)
C1_2—N1_2—C9_2	125.7 (4)	C1_3—N1_3—C8_3	111.8 (3)
C8_2—N1_2—C1_2	112.1 (4)	C1_3—N1_3—C9_3	126.1 (3)
C8_2—N1_2—C9_2	122.2 (4)	C8_3—N1_3—C9_3	122.1 (4)
C13_2—N2_2—C10_2	125.1 (4)	C13_3—N2_3—C10_3	126.2 (4)
C21_2—N2_2—C10_2	123.1 (4)	C21_3—N2_3—C10_3	123.6 (4)
C21_2—N2_2—C13_2	111.7 (4)	C21_3—N2_3—C13_3	109.8 (4)
O1_2—C1_2—N1_2	124.5 (5)	O1_3—C1_3—N1_3	124.2 (4)
O1_2—C1_2—C2_2	130.5 (5)	O1_3—C1_3—C2_3	129.7 (4)
N1_2—C1_2—C2_2	105.0 (4)	N1_3—C1_3—C2_3	106.0 (3)
C3_2—C2_2—C1_2	130.3 (6)	C3_3—C2_3—C1_3	131.2 (4)
C3_2—C2_2—C7_2	121.1 (6)	C7_3—C2_3—C1_3	107.9 (4)
C7_2—C2_2—C1_2	108.7 (5)	C7_3—C2_3—C3_3	120.9 (4)
C2_2—C3_2—C4_2	116.2 (6)	C2_3—C3_3—C4_3	117.4 (4)
C5_2—C4_2—C3_2	122.7 (6)	C5_3—C4_3—C3_3	121.3 (4)
C4_2—C5_2—C6_2	121.0 (6)	C6_3—C5_3—C4_3	120.8 (4)
C7_2—C6_2—C5_2	116.4 (6)	C7_3—C6_3—C5_3	117.3 (4)
C2_2—C7_2—C8_2	108.2 (5)	C2_3—C7_3—C6_3	122.3 (4)
C6_2—C7_2—C2_2	122.5 (5)	C2_3—C7_3—C8_3	108.4 (4)
C6_2—C7_2—C8_2	129.3 (5)	C6_3—C7_3—C8_3	129.3 (4)
O2_2—C8_2—N1_2	124.1 (5)	O2_3—C8_3—N1_3	124.9 (4)
O2_2—C8_2—C7_2	129.8 (5)	O2_3—C8_3—C7_3	129.3 (4)
N1_2—C8_2—C7_2	106.1 (4)	N1_3—C8_3—C7_3	105.8 (4)
N1_2—C9_2—C10_2	110.6 (4)	N1_3—C9_3—C10_3	109.8 (3)
N2_2—C10_2—C9_2	111.1 (4)	N2_3—C10_3—C9_3	112.4 (3)
N2_2—C10_2—C11_2	110.1 (4)	N2_3—C10_3—C11_3	113.8 (3)
C11_2—C10_2—C9_2	115.1 (4)	C11_3—C10_3—C9_3	111.6 (4)
C12_2—C11_2—C10_2	125.4 (5)	C12_3—C11_3—C10_3	125.7 (4)
C14_2—C13_2—N2_2	129.1 (4)	C14_3—C13_3—N2_3	127.2 (4)
C14_2—C13_2—C19_2	120.1 (4)	C14_3—C13_3—C19_3	121.5 (4)
C19_2—C13_2—N2_2	110.8 (5)	C19_3—C13_3—N2_3	111.3 (4)
C13_2—C14_2—C15_2	117.8 (4)	C13_3—C14_3—C15_3	116.3 (4)
C14_2—C15_2—C16_2	122.8 (4)	C16_3—C15_3—C14_3	123.4 (4)
C15_2—C16_2—C17_2	120.6 (4)	C15_3—C16_3—C17_3	120.4 (5)
C18_2—C16_2—C15_2	117.8 (4)	C15_3—C16_3—C18_3	118.8 (4)
C18_2—C16_2—C17_2	121.6 (4)	C18_3—C16_3—C17_3	120.8 (4)
C19_2—C18_2—C16_2	119.8 (4)	C19_3—C18_3—C16_3	118.0 (4)
C13_2—C19_2—C20_2	106.8 (5)	C13_3—C19_3—C20_3	107.4 (4)
C18_2—C19_2—C13_2	121.7 (5)	C18_3—C19_3—C13_3	121.9 (4)
C18_2—C19_2—C20_2	131.5 (5)	C18_3—C19_3—C20_3	130.7 (5)
O4_2—C20_2—C19_2	131.7 (5)	O4_3—C20_3—C19_3	131.0 (5)
O4_2—C20_2—C21_2	122.4 (5)	O4_3—C20_3—C21_3	124.0 (5)
C19_2—C20_2—C21_2	105.9 (4)	C19_3—C20_3—C21_3	105.0 (4)
O3_2—C21_2—N2_2	127.7 (5)	O3_3—C21_3—N2_3	126.6 (5)
O3_2—C21_2—C20_2	127.4 (5)	O3_3—C21_3—C20_3	127.0 (5)
N2_2—C21_2—C20_2	104.8 (4)	N2_3—C21_3—C20_3	106.4 (4)
C1_5—N1_5—C9_5	126.0 (4)	C1_4—N1_4—C9_4	126.4 (4)
C8_5—N1_5—C1_5	112.0 (4)	C8_4—N1_4—C1_4	112.0 (4)
C8_5—N1_5—C9_5	122.1 (4)	C8_4—N1_4—C9_4	121.5 (4)
C13_5—N2_5—C10_5	126.3 (4)	C13_4—N2_4—C10_4	124.7 (4)
C21_5—N2_5—C10_5	122.8 (4)	C21_4—N2_4—C10_4	125.1 (4)
C21_5—N2_5—C13_5	110.8 (4)	C21_4—N2_4—C13_4	110.3 (3)
O1_5—C1_5—N1_5	125.5 (5)	O1_4—C1_4—N1_4	125.1 (4)
O1_5—C1_5—C2_5	129.0 (5)	O1_4—C1_4—C2_4	129.7 (4)
N1_5—C1_5—C2_5	105.6 (4)	N1_4—C1_4—C2_4	105.2 (3)
C3_5—C2_5—C1_5	130.9 (4)	C3_4—C2_4—C1_4	130.4 (4)
C3_5—C2_5—C7_5	121.7 (4)	C3_4—C2_4—C7_4	121.6 (4)
C7_5—C2_5—C1_5	107.4 (4)	C7_4—C2_4—C1_4	108.0 (4)
C2_5—C3_5—C4_5	117.3 (4)	C2_4—C3_4—C4_4	117.4 (4)
C5_5—C4_5—C3_5	120.8 (4)	C5_4—C4_4—C3_4	120.9 (4)
C6_5—C5_5—C4_5	121.4 (5)	C4_4—C5_4—C6_4	121.3 (4)
C7_5—C6_5—C5_5	118.1 (5)	C7_4—C6_4—C5_4	117.1 (4)
C2_5—C7_5—C8_5	108.7 (4)	C2_4—C7_4—C6_4	121.6 (4)
C6_5—C7_5—C2_5	120.8 (5)	C2_4—C7_4—C8_4	108.4 (4)
C6_5—C7_5—C8_5	130.6 (5)	C6_4—C7_4—C8_4	129.9 (4)
O2_5—C8_5—N1_5	123.8 (4)	O2_4—C8_4—N1_4	123.9 (4)
O2_5—C8_5—C7_5	129.9 (4)	O2_4—C8_4—C7_4	129.8 (4)
N1_5—C8_5—C7_5	106.3 (4)	N1_4—C8_4—C7_4	106.3 (4)
N1_5—C9_5—C10_5	110.7 (4)	N1_4—C9_4—C10_4	108.9 (4)
N2_5—C10_5—C9_5	110.7 (4)	N2_4—C10_4—C9_4	111.1 (3)
N2_5—C10_5—C11_5	110.8 (3)	N2_4—C10_4—C11_4	111.1 (3)
C11_5—C10_5—C9_5	115.2 (4)	C11_4—C10_4—C9_4	114.7 (4)
C12_5—C11_5—C10_5	126.2 (4)	C12_4—C11_4—C10_4	127.1 (4)
C14_5—C13_5—N2_5	128.6 (4)	C14_4—C13_4—N2_4	127.8 (4)
C14_5—C13_5—C19_5	120.8 (4)	C14_4—C13_4—C19_4	121.7 (4)
C19_5—C13_5—N2_5	110.6 (4)	C19_4—C13_4—N2_4	110.5 (4)
C13_5—C14_5—C15_5	117.4 (5)	C13_4—C14_4—C15_4	116.3 (4)
C16_5—C15_5—C14_5	123.2 (5)	C16_4—C15_4—C14_4	123.3 (4)
C15_5—C16_5—C17_5	121.6 (5)	C15_4—C16_4—C17_4	120.9 (4)
C15_5—C16_5—C18_5	118.5 (4)	C15_4—C16_4—C18_4	119.4 (4)
C18_5—C16_5—C17_5	119.8 (5)	C18_4—C16_4—C17_4	119.7 (4)
C19_5—C18_5—C16_5	119.0 (4)	C19_4—C18_4—C16_4	118.5 (4)
C13_5—C19_5—C20_5	107.2 (4)	C13_4—C19_4—C20_4	107.7 (4)
C18_5—C19_5—C13_5	121.1 (4)	C18_4—C19_4—C13_4	120.9 (4)
C18_5—C19_5—C20_5	131.8 (4)	C18_4—C19_4—C20_4	131.4 (4)
O4_5—C20_5—C19_5	130.8 (5)	O4_4—C20_4—C19_4	130.9 (4)
O4_5—C20_5—C21_5	123.1 (4)	O4_4—C20_4—C21_4	124.0 (4)
C19_5—C20_5—C21_5	106.1 (4)	C19_4—C20_4—C21_4	105.1 (4)
O3_5—C21_5—N2_5	127.1 (5)	O3_4—C21_4—N2_4	127.6 (4)
O3_5—C21_5—C20_5	127.6 (4)	O3_4—C21_4—C20_4	126.1 (4)
N2_5—C21_5—C20_5	105.3 (4)	N2_4—C21_4—C20_4	106.3 (4)
O1_1—C1_1—C2_1—C3_1	1.2 (10)	O1_6—C1_6—C2_6—C3_6	2.5 (9)
O1_1—C1_1—C2_1—C7_1	−178.4 (6)	O1_6—C1_6—C2_6—C7_6	−178.0 (5)
O4_1—C20_1—C21_1—O3_1	0.0 (10)	O4_6—C20_6—C21_6—O3_6	1.2 (7)
O4_1—C20_1—C21_1—N2_1	178.5 (5)	O4_6—C20_6—C21_6—N2_6	−179.0 (4)
N1_1—C1_1—C2_1—C3_1	−179.0 (6)	N1_6—C1_6—C2_6—C3_6	−177.4 (5)
N1_1—C1_1—C2_1—C7_1	1.4 (6)	N1_6—C1_6—C2_6—C7_6	2.2 (5)
N1_1—C9_1—C10_1—N2_1	−69.2 (5)	N1_6—C9_6—C10_6—N2_6	−68.8 (4)
N1_1—C9_1—C10_1—C11_1	163.5 (4)	N1_6—C9_6—C10_6—C11_6	163.2 (3)
N2_1—C10_1—C11_1—C12_1	−139.5 (6)	N2_6—C10_6—C11_6—C12_6	27.8 (6)
N2_1—C13_1—C14_1—C15_1	−177.6 (5)	N2_6—C13_6—C14_6—C15_6	−178.2 (4)
N2_1—C13_1—C19_1—C18_1	178.3 (5)	N2_6—C13_6—C19_6—C18_6	178.7 (4)
N2_1—C13_1—C19_1—C20_1	−1.0 (6)	N2_6—C13_6—C19_6—C20_6	−1.3 (5)
C1_1—N1_1—C8_1—O2_1	177.4 (5)	C1_6—N1_6—C8_6—O2_6	179.7 (4)
C1_1—N1_1—C8_1—C7_1	−0.9 (6)	C1_6—N1_6—C8_6—C7_6	0.5 (5)
C1_1—N1_1—C9_1—C10_1	110.7 (6)	C1_6—N1_6—C9_6—C10_6	116.1 (5)
C1_1—C2_1—C3_1—C4_1	−178.2 (6)	C1_6—C2_6—C3_6—C4_6	179.4 (5)
C1_1—C2_1—C7_1—C6_1	178.9 (5)	C1_6—C2_6—C7_6—C6_6	179.8 (4)
C1_1—C2_1—C7_1—C8_1	−2.0 (6)	C1_6—C2_6—C7_6—C8_6	−1.9 (5)
C2_1—C3_1—C4_1—C5_1	−1.1 (9)	C2_6—C3_6—C4_6—C5_6	0.3 (7)
C2_1—C7_1—C8_1—O2_1	−176.4 (6)	C2_6—C7_6—C8_6—O2_6	−178.1 (4)
C2_1—C7_1—C8_1—N1_1	1.8 (6)	C2_6—C7_6—C8_6—N1_6	0.9 (5)
C3_1—C2_1—C7_1—C6_1	−0.7 (8)	C3_6—C2_6—C7_6—C6_6	−0.5 (7)
C3_1—C2_1—C7_1—C8_1	178.4 (5)	C3_6—C2_6—C7_6—C8_6	177.7 (4)
C3_1—C4_1—C5_1—C6_1	0.2 (9)	C3_6—C4_6—C5_6—C6_6	0.3 (7)
C4_1—C5_1—C6_1—C7_1	0.4 (9)	C4_6—C5_6—C6_6—C7_6	−1.0 (6)
C5_1—C6_1—C7_1—C2_1	−0.2 (8)	C5_6—C6_6—C7_6—C2_6	1.1 (6)
C5_1—C6_1—C7_1—C8_1	−179.1 (5)	C5_6—C6_6—C7_6—C8_6	−176.7 (4)
C6_1—C7_1—C8_1—O2_1	2.6 (10)	C6_6—C7_6—C8_6—O2_6	−0.1 (8)
C6_1—C7_1—C8_1—N1_1	−179.1 (5)	C6_6—C7_6—C8_6—N1_6	179.0 (5)
C7_1—C2_1—C3_1—C4_1	1.3 (8)	C7_6—C2_6—C3_6—C4_6	−0.2 (7)
C8_1—N1_1—C1_1—O1_1	179.5 (5)	C8_6—N1_6—C1_6—O1_6	178.5 (5)
C8_1—N1_1—C1_1—C2_1	−0.2 (6)	C8_6—N1_6—C1_6—C2_6	−1.7 (5)
C8_1—N1_1—C9_1—C10_1	−68.7 (6)	C8_6—N1_6—C9_6—C10_6	−65.4 (5)
C9_1—N1_1—C1_1—O1_1	0.1 (9)	C9_6—N1_6—C1_6—O1_6	−2.9 (8)
C9_1—N1_1—C1_1—C2_1	−179.7 (5)	C9_6—N1_6—C1_6—C2_6	176.9 (4)
C9_1—N1_1—C8_1—O2_1	−3.1 (8)	C9_6—N1_6—C8_6—O2_6	1.0 (7)
C9_1—N1_1—C8_1—C7_1	178.5 (4)	C9_6—N1_6—C8_6—C7_6	−178.1 (4)
C9_1—C10_1—C11_1—C12_1	−11.3 (8)	C9_6—C10_6—C11_6—C12_6	154.0 (4)
C10_1—N2_1—C13_1—C14_1	10.5 (9)	C10_6—N2_6—C13_6—C14_6	0.3 (7)
C10_1—N2_1—C13_1—C19_1	−170.8 (5)	C10_6—N2_6—C13_6—C19_6	179.4 (4)
C10_1—N2_1—C21_1—O3_1	−9.4 (9)	C10_6—N2_6—C21_6—O3_6	0.0 (7)
C10_1—N2_1—C21_1—C20_1	172.1 (4)	C10_6—N2_6—C21_6—C20_6	−179.8 (4)
C13_1—N2_1—C10_1—C9_1	−77.6 (6)	C13_6—N2_6—C10_6—C9_6	−72.1 (5)
C13_1—N2_1—C10_1—C11_1	51.9 (7)	C13_6—N2_6—C10_6—C11_6	55.7 (5)
C13_1—N2_1—C21_1—O3_1	179.3 (6)	C13_6—N2_6—C21_6—O3_6	176.2 (4)
C13_1—N2_1—C21_1—C20_1	0.8 (6)	C13_6—N2_6—C21_6—C20_6	−3.6 (4)
C13_1—C14_1—C15_1—C16_1	−2.1 (7)	C13_6—C14_6—C15_6—C16_6	−1.1 (8)
C13_1—C19_1—C20_1—O4_1	−178.4 (6)	C13_6—C19_6—C20_6—O4_6	−179.0 (5)
C13_1—C19_1—C20_1—C21_1	1.5 (6)	C13_6—C19_6—C20_6—C21_6	−0.9 (5)
C14_1—C13_1—C19_1—C18_1	−2.9 (8)	C14_6—C13_6—C19_6—C18_6	−2.1 (7)
C14_1—C13_1—C19_1—C20_1	177.8 (5)	C14_6—C13_6—C19_6—C20_6	177.9 (4)
C14_1—C15_1—C16_1—C17_1	−179.7 (5)	C14_6—C15_6—C16_6—C17_6	−178.7 (5)
C14_1—C15_1—C16_1—C18_1	−0.7 (7)	C14_6—C15_6—C16_6—C18_6	−1.4 (8)
C15_1—C16_1—C18_1—C19_1	1.7 (7)	C15_6—C16_6—C18_6—C19_6	2.1 (7)
C16_1—C18_1—C19_1—C13_1	0.1 (7)	C16_6—C18_6—C19_6—C13_6	−0.4 (7)
C16_1—C18_1—C19_1—C20_1	179.2 (5)	C16_6—C18_6—C19_6—C20_6	179.5 (5)
C17_1—C16_1—C18_1—C19_1	−179.4 (4)	C17_6—C16_6—C18_6—C19_6	179.3 (5)
C18_1—C19_1—C20_1—O4_1	2.3 (11)	C18_6—C19_6—C20_6—O4_6	1.0 (9)
C18_1—C19_1—C20_1—C21_1	−177.7 (5)	C18_6—C19_6—C20_6—C21_6	179.1 (5)
C19_1—C13_1—C14_1—C15_1	3.8 (7)	C19_6—C13_6—C14_6—C15_6	2.8 (7)
C19_1—C20_1—C21_1—O3_1	−179.9 (6)	C19_6—C20_6—C21_6—O3_6	−177.0 (4)
C19_1—C20_1—C21_1—N2_1	−1.4 (6)	C19_6—C20_6—C21_6—N2_6	2.8 (4)
C21_1—N2_1—C10_1—C9_1	112.4 (5)	C21_6—N2_6—C10_6—C9_6	103.6 (4)
C21_1—N2_1—C10_1—C11_1	−118.1 (5)	C21_6—N2_6—C10_6—C11_6	−128.6 (4)
C21_1—N2_1—C13_1—C14_1	−178.6 (5)	C21_6—N2_6—C13_6—C14_6	−175.9 (5)
C21_1—N2_1—C13_1—C19_1	0.1 (6)	C21_6—N2_6—C13_6—C19_6	3.2 (5)
O1_2—C1_2—C2_2—C3_2	1.0 (11)	O1_3—C1_3—C2_3—C3_3	−0.1 (8)
O1_2—C1_2—C2_2—C7_2	−178.1 (6)	O1_3—C1_3—C2_3—C7_3	−178.7 (4)
O4_2—C20_2—C21_2—O3_2	0.5 (9)	O4_3—C20_3—C21_3—O3_3	−3.5 (8)
O4_2—C20_2—C21_2—N2_2	179.2 (5)	O4_3—C20_3—C21_3—N2_3	176.2 (5)
N1_2—C1_2—C2_2—C3_2	−179.1 (6)	N1_3—C1_3—C2_3—C3_3	179.5 (4)
N1_2—C1_2—C2_2—C7_2	1.8 (6)	N1_3—C1_3—C2_3—C7_3	0.9 (5)
N1_2—C9_2—C10_2—N2_2	−67.7 (5)	N1_3—C9_3—C10_3—N2_3	−70.1 (4)
N1_2—C9_2—C10_2—C11_2	166.3 (4)	N1_3—C9_3—C10_3—C11_3	160.6 (3)
N2_2—C10_2—C11_2—C12_2	−125.8 (5)	N2_3—C10_3—C11_3—C12_3	28.4 (7)
N2_2—C13_2—C14_2—C15_2	−179.3 (5)	N2_3—C13_3—C14_3—C15_3	−175.9 (4)
N2_2—C13_2—C19_2—C18_2	179.0 (5)	N2_3—C13_3—C19_3—C18_3	176.6 (4)
N2_2—C13_2—C19_2—C20_2	−0.9 (6)	N2_3—C13_3—C19_3—C20_3	−3.0 (5)
C1_2—N1_2—C8_2—O2_2	178.9 (5)	C1_3—N1_3—C8_3—O2_3	177.5 (4)
C1_2—N1_2—C8_2—C7_2	0.2 (6)	C1_3—N1_3—C8_3—C7_3	−2.8 (5)
C1_2—N1_2—C9_2—C10_2	104.2 (6)	C1_3—N1_3—C9_3—C10_3	117.7 (4)
C1_2—C2_2—C3_2—C4_2	−177.5 (6)	C1_3—C2_3—C3_3—C4_3	−178.6 (4)
C1_2—C2_2—C7_2—C6_2	177.9 (5)	C1_3—C2_3—C7_3—C6_3	179.2 (4)
C1_2—C2_2—C7_2—C8_2	−1.7 (6)	C1_3—C2_3—C7_3—C8_3	−2.6 (5)
C2_2—C3_2—C4_2—C5_2	−0.8 (9)	C2_3—C3_3—C4_3—C5_3	0.5 (7)
C2_2—C7_2—C8_2—O2_2	−177.7 (6)	C2_3—C7_3—C8_3—O2_3	−177.0 (5)
C2_2—C7_2—C8_2—N1_2	1.0 (6)	C2_3—C7_3—C8_3—N1_3	3.3 (5)
C3_2—C2_2—C7_2—C6_2	−1.3 (9)	C3_3—C2_3—C7_3—C6_3	0.5 (7)
C3_2—C2_2—C7_2—C8_2	179.0 (5)	C3_3—C2_3—C7_3—C8_3	178.6 (4)
C3_2—C4_2—C5_2—C6_2	−0.2 (10)	C3_3—C4_3—C5_3—C6_3	−1.2 (7)
C4_2—C5_2—C6_2—C7_2	0.5 (9)	C4_3—C5_3—C6_3—C7_3	1.4 (7)
C5_2—C6_2—C7_2—C2_2	0.3 (8)	C5_3—C6_3—C7_3—C2_3	−1.1 (7)
C5_2—C6_2—C7_2—C8_2	179.8 (5)	C5_3—C6_3—C7_3—C8_3	−178.8 (5)
C6_2—C7_2—C8_2—O2_2	2.7 (10)	C6_3—C7_3—C8_3—O2_3	1.0 (8)
C6_2—C7_2—C8_2—N1_2	−178.6 (5)	C6_3—C7_3—C8_3—N1_3	−178.7 (5)
C7_2—C2_2—C3_2—C4_2	1.5 (8)	C7_3—C2_3—C3_3—C4_3	−0.2 (6)
C8_2—N1_2—C1_2—O1_2	178.7 (5)	C8_3—N1_3—C1_3—O1_3	−179.1 (4)
C8_2—N1_2—C1_2—C2_2	−1.2 (6)	C8_3—N1_3—C1_3—C2_3	1.3 (5)
C8_2—N1_2—C9_2—C10_2	−73.1 (6)	C8_3—N1_3—C9_3—C10_3	−64.2 (5)
C9_2—N1_2—C1_2—O1_2	1.2 (9)	C9_3—N1_3—C1_3—O1_3	−0.7 (7)
C9_2—N1_2—C1_2—C2_2	−178.7 (5)	C9_3—N1_3—C1_3—C2_3	179.6 (4)
C9_2—N1_2—C8_2—O2_2	−3.4 (8)	C9_3—N1_3—C8_3—O2_3	−0.9 (7)
C9_2—N1_2—C8_2—C7_2	177.8 (4)	C9_3—N1_3—C8_3—C7_3	178.8 (4)
C9_2—C10_2—C11_2—C12_2	0.7 (6)	C9_3—C10_3—C11_3—C12_3	156.9 (5)
C10_2—N2_2—C13_2—C14_2	2.2 (8)	C10_3—N2_3—C13_3—C14_3	7.7 (6)
C10_2—N2_2—C13_2—C19_2	−177.8 (4)	C10_3—N2_3—C13_3—C19_3	−171.1 (4)
C10_2—N2_2—C21_2—O3_2	−2.7 (9)	C10_3—N2_3—C21_3—O3_3	−6.9 (7)
C10_2—N2_2—C21_2—C20_2	178.7 (4)	C10_3—N2_3—C21_3—C20_3	173.5 (4)
C13_2—N2_2—C10_2—C9_2	−68.0 (6)	C13_3—N2_3—C10_3—C9_3	−76.8 (5)
C13_2—N2_2—C10_2—C11_2	60.6 (6)	C13_3—N2_3—C10_3—C11_3	51.2 (6)
C13_2—N2_2—C21_2—O3_2	179.5 (6)	C13_3—N2_3—C21_3—O3_3	−179.8 (4)
C13_2—N2_2—C21_2—C20_2	0.9 (6)	C13_3—N2_3—C21_3—C20_3	0.6 (4)
C13_2—C14_2—C15_2—C16_2	−0.7 (7)	C13_3—C14_3—C15_3—C16_3	−0.6 (6)
C13_2—C19_2—C20_2—O4_2	−179.3 (6)	C13_3—C19_3—C20_3—O4_3	−175.2 (5)
C13_2—C19_2—C20_2—C21_2	1.3 (6)	C13_3—C19_3—C20_3—C21_3	3.2 (5)
C14_2—C13_2—C19_2—C18_2	−1.0 (8)	C14_3—C13_3—C19_3—C18_3	−2.3 (6)
C14_2—C13_2—C19_2—C20_2	179.1 (5)	C14_3—C13_3—C19_3—C20_3	178.1 (4)
C14_2—C15_2—C16_2—C17_2	−179.1 (4)	C14_3—C15_3—C16_3—C17_3	179.5 (4)
C14_2—C15_2—C16_2—C18_2	1.0 (7)	C14_3—C15_3—C16_3—C18_3	−2.2 (7)
C15_2—C16_2—C18_2—C19_2	−1.2 (7)	C15_3—C16_3—C18_3—C19_3	2.8 (6)
C16_2—C18_2—C19_2—C13_2	1.2 (7)	C16_3—C18_3—C19_3—C13_3	−0.6 (7)
C16_2—C18_2—C19_2—C20_2	−178.8 (5)	C16_3—C18_3—C19_3—C20_3	178.9 (5)
C17_2—C16_2—C18_2—C19_2	178.8 (4)	C17_3—C16_3—C18_3—C19_3	−179.0 (4)
C18_2—C19_2—C20_2—O4_2	0.8 (10)	C18_3—C19_3—C20_3—O4_3	5.3 (9)
C18_2—C19_2—C20_2—C21_2	−178.6 (5)	C18_3—C19_3—C20_3—C21_3	−176.4 (4)
C19_2—C13_2—C14_2—C15_2	0.7 (7)	C19_3—C13_3—C14_3—C15_3	2.9 (6)
C19_2—C20_2—C21_2—O3_2	180.0 (5)	C19_3—C20_3—C21_3—O3_3	178.1 (5)
C19_2—C20_2—C21_2—N2_2	−1.3 (6)	C19_3—C20_3—C21_3—N2_3	−2.3 (5)
C21_2—N2_2—C10_2—C9_2	114.5 (5)	C21_3—N2_3—C10_3—C9_3	111.5 (4)
C21_2—N2_2—C10_2—C11_2	−116.9 (5)	C21_3—N2_3—C10_3—C11_3	−120.4 (4)
C21_2—N2_2—C13_2—C14_2	180.0 (5)	C21_3—N2_3—C13_3—C14_3	−179.6 (4)
C21_2—N2_2—C13_2—C19_2	0.0 (6)	C21_3—N2_3—C13_3—C19_3	1.5 (5)
O1_5—C1_5—C2_5—C3_5	1.6 (9)	O1_4—C1_4—C2_4—C3_4	2.5 (8)
O1_5—C1_5—C2_5—C7_5	−176.8 (5)	O1_4—C1_4—C2_4—C7_4	−175.9 (5)
O4_5—C20_5—C21_5—O3_5	−1.0 (7)	O4_4—C20_4—C21_4—O3_4	2.7 (7)
O4_5—C20_5—C21_5—N2_5	178.5 (4)	O4_4—C20_4—C21_4—N2_4	−178.7 (4)
N1_5—C1_5—C2_5—C3_5	−179.1 (5)	N1_4—C1_4—C2_4—C3_4	−178.0 (5)
N1_5—C1_5—C2_5—C7_5	2.4 (5)	N1_4—C1_4—C2_4—C7_4	3.6 (5)
N1_5—C9_5—C10_5—N2_5	−67.5 (5)	N1_4—C9_4—C10_4—N2_4	−69.1 (4)
N1_5—C9_5—C10_5—C11_5	165.8 (4)	N1_4—C9_4—C10_4—C11_4	163.9 (3)
N2_5—C10_5—C11_5—C12_5	−129.7 (4)	N2_4—C10_4—C11_4—C12_4	−132.0 (4)
N2_5—C13_5—C14_5—C15_5	−178.5 (4)	N2_4—C13_4—C14_4—C15_4	−179.9 (4)
N2_5—C13_5—C19_5—C18_5	178.4 (4)	N2_4—C13_4—C19_4—C18_4	179.6 (4)
N2_5—C13_5—C19_5—C20_5	−1.3 (5)	N2_4—C13_4—C19_4—C20_4	−1.3 (5)
C1_5—N1_5—C8_5—O2_5	178.1 (4)	C1_4—N1_4—C8_4—O2_4	179.5 (4)
C1_5—N1_5—C8_5—C7_5	−1.3 (5)	C1_4—N1_4—C8_4—C7_4	0.0 (5)
C1_5—N1_5—C9_5—C10_5	108.8 (5)	C1_4—N1_4—C9_4—C10_4	102.7 (5)
C1_5—C2_5—C3_5—C4_5	−176.8 (4)	C1_4—C2_4—C3_4—C4_4	−178.1 (4)
C1_5—C2_5—C7_5—C6_5	177.6 (4)	C1_4—C2_4—C7_4—C6_4	177.2 (4)
C1_5—C2_5—C7_5—C8_5	−3.3 (5)	C1_4—C2_4—C7_4—C8_4	−3.7 (5)
C2_5—C3_5—C4_5—C5_5	−1.1 (6)	C2_4—C3_4—C4_4—C5_4	1.0 (7)
C2_5—C7_5—C8_5—O2_5	−176.4 (5)	C2_4—C7_4—C8_4—O2_4	−177.1 (5)
C2_5—C7_5—C8_5—N1_5	2.9 (5)	C2_4—C7_4—C8_4—N1_4	2.4 (5)
C3_5—C2_5—C7_5—C6_5	−1.1 (7)	C3_4—C2_4—C7_4—C6_4	−1.3 (7)
C3_5—C2_5—C7_5—C8_5	178.1 (4)	C3_4—C2_4—C7_4—C8_4	177.8 (4)
C3_5—C4_5—C5_5—C6_5	0.3 (7)	C3_4—C4_4—C5_4—C6_4	−0.9 (8)
C4_5—C5_5—C6_5—C7_5	0.1 (7)	C4_4—C5_4—C6_4—C7_4	−0.3 (7)
C5_5—C6_5—C7_5—C2_5	0.3 (7)	C5_4—C6_4—C7_4—C2_4	1.4 (7)
C5_5—C6_5—C7_5—C8_5	−178.7 (5)	C5_4—C6_4—C7_4—C8_4	−177.5 (4)
C6_5—C7_5—C8_5—O2_5	2.6 (8)	C6_4—C7_4—C8_4—O2_4	2.0 (8)
C6_5—C7_5—C8_5—N1_5	−178.1 (5)	C6_4—C7_4—C8_4—N1_4	−178.6 (5)
C7_5—C2_5—C3_5—C4_5	1.4 (6)	C7_4—C2_4—C3_4—C4_4	0.1 (7)
C8_5—N1_5—C1_5—O1_5	178.7 (5)	C8_4—N1_4—C1_4—O1_4	177.3 (4)
C8_5—N1_5—C1_5—C2_5	−0.6 (5)	C8_4—N1_4—C1_4—C2_4	−2.2 (5)
C8_5—N1_5—C9_5—C10_5	−70.8 (5)	C8_4—N1_4—C9_4—C10_4	−75.4 (5)
C9_5—N1_5—C1_5—O1_5	−1.0 (8)	C9_4—N1_4—C1_4—O1_4	−0.9 (7)
C9_5—N1_5—C1_5—C2_5	179.6 (4)	C9_4—N1_4—C1_4—C2_4	179.5 (4)
C9_5—N1_5—C8_5—O2_5	−2.2 (7)	C9_4—N1_4—C8_4—O2_4	−2.1 (7)
C9_5—N1_5—C8_5—C7_5	178.4 (4)	C9_4—N1_4—C8_4—C7_4	178.4 (4)
C9_5—C10_5—C11_5—C12_5	−3.0 (6)	C9_4—C10_4—C11_4—C12_4	−5.0 (6)
C10_5—N2_5—C13_5—C14_5	5.9 (7)	C10_4—N2_4—C13_4—C14_4	4.0 (6)
C10_5—N2_5—C13_5—C19_5	−174.6 (4)	C10_4—N2_4—C13_4—C19_4	−176.3 (4)
C10_5—N2_5—C21_5—O3_5	−5.1 (7)	C10_4—N2_4—C21_4—O3_4	−5.4 (7)
C10_5—N2_5—C21_5—C20_5	175.4 (4)	C10_4—N2_4—C21_4—C20_4	176.0 (3)
C13_5—N2_5—C10_5—C9_5	−73.4 (5)	C13_4—N2_4—C10_4—C9_4	−73.0 (5)
C13_5—N2_5—C10_5—C11_5	55.7 (5)	C13_4—N2_4—C10_4—C11_4	56.0 (5)
C13_5—N2_5—C21_5—O3_5	178.9 (4)	C13_4—N2_4—C21_4—O3_4	175.3 (4)
C13_5—N2_5—C21_5—C20_5	−0.6 (5)	C13_4—N2_4—C21_4—C20_4	−3.3 (4)
C13_5—C14_5—C15_5—C16_5	−0.9 (8)	C13_4—C14_4—C15_4—C16_4	0.5 (6)
C13_5—C19_5—C20_5—O4_5	−177.7 (5)	C13_4—C19_4—C20_4—O4_4	−179.4 (5)
C13_5—C19_5—C20_5—C21_5	0.9 (5)	C13_4—C19_4—C20_4—C21_4	−0.7 (4)
C14_5—C13_5—C19_5—C18_5	−2.1 (7)	C14_4—C13_4—C19_4—C18_4	−0.7 (6)
C14_5—C13_5—C19_5—C20_5	178.2 (4)	C14_4—C13_4—C19_4—C20_4	178.5 (4)
C14_5—C15_5—C16_5—C17_5	−178.5 (5)	C14_4—C15_4—C16_4—C17_4	−178.5 (4)
C14_5—C15_5—C16_5—C18_5	−0.4 (8)	C14_4—C15_4—C16_4—C18_4	−1.1 (7)
C15_5—C16_5—C18_5—C19_5	0.4 (7)	C15_4—C16_4—C18_4—C19_4	0.8 (6)
C16_5—C18_5—C19_5—C13_5	0.8 (7)	C16_4—C18_4—C19_4—C13_4	0.0 (6)
C16_5—C18_5—C19_5—C20_5	−179.6 (5)	C16_4—C18_4—C19_4—C20_4	−178.9 (4)
C17_5—C16_5—C18_5—C19_5	178.5 (4)	C17_4—C16_4—C18_4—C19_4	178.2 (4)
C18_5—C19_5—C20_5—O4_5	2.7 (8)	C18_4—C19_4—C20_4—O4_4	−0.4 (8)
C18_5—C19_5—C20_5—C21_5	−178.7 (5)	C18_4—C19_4—C20_4—C21_4	178.3 (4)
C19_5—C13_5—C14_5—C15_5	2.1 (7)	C19_4—C13_4—C14_4—C15_4	0.4 (6)
C19_5—C20_5—C21_5—O3_5	−179.7 (4)	C19_4—C20_4—C21_4—O3_4	−176.1 (4)
C19_5—C20_5—C21_5—N2_5	−0.2 (5)	C19_4—C20_4—C21_4—N2_4	2.5 (4)
C21_5—N2_5—C10_5—C9_5	111.3 (4)	C21_4—N2_4—C10_4—C9_4	107.8 (5)
C21_5—N2_5—C10_5—C11_5	−119.7 (4)	C21_4—N2_4—C10_4—C11_4	−123.2 (4)
C21_5—N2_5—C13_5—C14_5	−178.2 (5)	C21_4—N2_4—C13_4—C14_4	−176.7 (4)
C21_5—N2_5—C13_5—C19_5	1.2 (5)	C21_4—N2_4—C13_4—C19_4	3.0 (5)