Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520620008021/dk5096sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520620008021/dk5096Isup2.hkl |
CCDC reference: 1981346
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).
(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) Å3 | Hexagonal, clear orange |
Z = 24 | 0.68 × 0.07 × 0.07 mm |
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 on F2 | H-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) = 0.121 | 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+0.001xFc2λ3/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 |
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) |
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) |
U11 | U22 | U33 | U12 | U13 | U23 | |
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) |
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) |