Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803014788/ac6047sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803014788/ac6047Isup2.hkl |
CCDC reference: 221680
Key indicators
- Single-crystal X-ray study
- T = 168 K
- R factor = 0.049
- wR factor = 0.115
- Data-to-parameter ratio = 13.2
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT+ (Bruker, 2001) and SHELXTL (Bruker, 1998); program(s) used to solve structure: SHELXTL; program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
C12H11N | Z = 16 |
Mr = 169.22 | F(000) = 1440 |
Triclinic, P1 | Dx = 1.224 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.853 (3) Å | Cell parameters from 250 reflections |
b = 9.882 (3) Å | θ = 2.1–25.1° |
c = 37.944 (11) Å | µ = 0.07 mm−1 |
α = 83.845 (6)° | T = 168 K |
β = 88.531 (6)° | Block, colorless |
γ = 89.856 (5)° | 0.20 × 0.17 × 0.07 mm |
V = 3672.0 (19) Å3 |
CCD area detector diffractometer | 12700 independent reflections |
Radiation source: fine-focus sealed tube | 7298 reflections with I > 2s(I) |
Graphite monochromator | Rint = 0.036 |
phi and ω scans | θmax = 25.1°, θmin = 2.1° |
Absorption correction: empirical (using intensity measurements) (SADABS; Sheldrick, 1999) | h = −11→11 |
Tmin = 0.980, Tmax = 0.990 | k = −11→11 |
23981 measured reflections | l = −45→44 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.049 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.115 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.97 | w = 1/[σ2(Fo2) + (0.045P)2] where P = (Fo2 + 2Fc2)/3 |
12700 reflections | (Δ/σ)max = 0.001 |
961 parameters | Δρmax = 0.16 e Å−3 |
0 restraints | Δρmin = −0.20 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
N1 | 0.13598 (19) | 0.42686 (19) | 0.38694 (5) | 0.0368 (5) | |
H101 | 0.171 (2) | 0.488 (2) | 0.3991 (6) | 0.044* | |
N2 | 0.64458 (19) | 0.3982 (2) | 0.38724 (5) | 0.0413 (5) | |
H102 | 0.716 (2) | 0.412 (2) | 0.3970 (6) | 0.050* | |
N3 | 0.14295 (18) | 0.8919 (2) | 0.38735 (5) | 0.0378 (5) | |
H103 | 0.067 (2) | 0.910 (2) | 0.3961 (6) | 0.045* | |
N4 | 0.64286 (18) | 0.92633 (19) | 0.38582 (5) | 0.0352 (5) | |
H104 | 0.606 (2) | 0.989 (2) | 0.3962 (6) | 0.042* | |
N5 | 0.3380 (2) | 0.33858 (19) | 0.11404 (5) | 0.0380 (5) | |
H105 | 0.363 (2) | 0.269 (2) | 0.1056 (6) | 0.046* | |
N6 | 0.36809 (18) | 0.83548 (19) | 0.11362 (5) | 0.0351 (5) | |
H106 | 0.935 (2) | 0.372 (2) | 0.1030 (6) | 0.042* | |
N7 | 0.87182 (18) | 0.3299 (2) | 0.11403 (5) | 0.0373 (5) | |
H107 | 0.437 (2) | 0.804 (2) | 0.1025 (6) | 0.045* | |
N8 | 0.8423 (2) | 0.83821 (19) | 0.11053 (5) | 0.0399 (5) | |
H108 | 0.863 (2) | 0.914 (2) | 0.1009 (6) | 0.048* | |
C1 | 0.0695 (2) | 0.3211 (2) | 0.40782 (6) | 0.0309 (5) | |
C2 | −0.0192 (2) | 0.2310 (2) | 0.39418 (6) | 0.0348 (5) | |
H2 | −0.0350 | 0.2387 | 0.3695 | 0.042* | |
C3 | −0.0840 (2) | 0.1306 (2) | 0.41660 (7) | 0.0402 (6) | |
H3 | −0.1447 | 0.0705 | 0.4070 | 0.048* | |
C4 | −0.0625 (2) | 0.1157 (2) | 0.45261 (7) | 0.0469 (7) | |
H4 | −0.1069 | 0.0458 | 0.4678 | 0.056* | |
C5 | 0.0258 (2) | 0.2057 (3) | 0.46614 (7) | 0.0481 (7) | |
H5 | 0.0416 | 0.1973 | 0.4909 | 0.058* | |
C6 | 0.0905 (2) | 0.3066 (2) | 0.44423 (6) | 0.0409 (6) | |
H6 | 0.1501 | 0.3672 | 0.4540 | 0.049* | |
C7 | 0.13700 (19) | 0.4567 (2) | 0.34987 (6) | 0.0293 (5) | |
C8 | 0.1563 (2) | 0.3571 (2) | 0.32681 (6) | 0.0335 (5) | |
H8 | 0.1657 | 0.2643 | 0.3360 | 0.040* | |
C9 | 0.1618 (2) | 0.3932 (2) | 0.29065 (6) | 0.0357 (6) | |
H9 | 0.1731 | 0.3246 | 0.2751 | 0.043* | |
C10 | 0.1511 (2) | 0.5285 (2) | 0.27670 (6) | 0.0386 (6) | |
H10 | 0.1553 | 0.5526 | 0.2518 | 0.046* | |
C11 | 0.1341 (2) | 0.6280 (2) | 0.29949 (6) | 0.0365 (6) | |
H11 | 0.1285 | 0.7210 | 0.2903 | 0.044* | |
C12 | 0.1254 (2) | 0.5920 (2) | 0.33560 (6) | 0.0333 (5) | |
H12 | 0.1112 | 0.6607 | 0.3510 | 0.040* | |
C13 | 0.5614 (2) | 0.3051 (2) | 0.40791 (6) | 0.0332 (5) | |
C14 | 0.4525 (2) | 0.2365 (2) | 0.39480 (6) | 0.0370 (6) | |
H14 | 0.4297 | 0.2540 | 0.3706 | 0.044* | |
C15 | 0.3784 (2) | 0.1431 (2) | 0.41722 (7) | 0.0419 (6) | |
H15 | 0.3038 | 0.0981 | 0.4082 | 0.050* | |
C16 | 0.4102 (3) | 0.1138 (2) | 0.45242 (7) | 0.0494 (7) | |
H16 | 0.3591 | 0.0487 | 0.4675 | 0.059* | |
C17 | 0.5178 (3) | 0.1813 (3) | 0.46534 (7) | 0.0521 (7) | |
H17 | 0.5408 | 0.1622 | 0.4895 | 0.063* | |
C18 | 0.5923 (2) | 0.2757 (2) | 0.44359 (6) | 0.0438 (6) | |
H18 | 0.6656 | 0.3214 | 0.4530 | 0.053* | |
C19 | 0.6374 (2) | 0.4482 (2) | 0.35146 (6) | 0.0302 (5) | |
C20 | 0.5168 (2) | 0.4794 (2) | 0.33441 (6) | 0.0370 (6) | |
H20 | 0.4330 | 0.4672 | 0.3473 | 0.044* | |
C21 | 0.5168 (2) | 0.5279 (2) | 0.29897 (6) | 0.0409 (6) | |
H21 | 0.4330 | 0.5468 | 0.2876 | 0.049* | |
C22 | 0.6376 (2) | 0.5494 (2) | 0.27959 (7) | 0.0418 (6) | |
H22 | 0.6371 | 0.5815 | 0.2551 | 0.050* | |
C23 | 0.7589 (2) | 0.5233 (2) | 0.29664 (6) | 0.0398 (6) | |
H23 | 0.8425 | 0.5397 | 0.2839 | 0.048* | |
C24 | 0.7588 (2) | 0.4734 (2) | 0.33206 (6) | 0.0353 (6) | |
H24 | 0.8428 | 0.4559 | 0.3434 | 0.042* | |
C25 | 0.2180 (2) | 0.8003 (2) | 0.40976 (6) | 0.0331 (5) | |
C26 | 0.3277 (2) | 0.7244 (2) | 0.39826 (6) | 0.0364 (6) | |
H26 | 0.3575 | 0.7363 | 0.3741 | 0.044* | |
C27 | 0.3924 (2) | 0.6321 (2) | 0.42225 (7) | 0.0424 (6) | |
H27 | 0.4680 | 0.5825 | 0.4144 | 0.051* | |
C28 | 0.3498 (3) | 0.6105 (3) | 0.45722 (7) | 0.0528 (7) | |
H28 | 0.3943 | 0.5457 | 0.4733 | 0.063* | |
C29 | 0.2407 (3) | 0.6849 (3) | 0.46862 (7) | 0.0539 (7) | |
H29 | 0.2101 | 0.6712 | 0.4927 | 0.065* | |
C30 | 0.1763 (2) | 0.7789 (2) | 0.44510 (6) | 0.0421 (6) | |
H30 | 0.1022 | 0.8299 | 0.4533 | 0.051* | |
C31 | 0.1664 (2) | 0.9407 (2) | 0.35165 (6) | 0.0294 (5) | |
C32 | 0.2960 (2) | 0.9664 (2) | 0.33715 (6) | 0.0339 (5) | |
H32 | 0.3731 | 0.9513 | 0.3516 | 0.041* | |
C33 | 0.3125 (2) | 1.0138 (2) | 0.30175 (6) | 0.0382 (6) | |
H33 | 0.4015 | 1.0292 | 0.2919 | 0.046* | |
C34 | 0.2022 (2) | 1.0393 (2) | 0.28027 (6) | 0.0395 (6) | |
H34 | 0.2148 | 1.0704 | 0.2558 | 0.047* | |
C35 | 0.0727 (2) | 1.0186 (2) | 0.29498 (6) | 0.0376 (6) | |
H35 | −0.0041 | 1.0383 | 0.2807 | 0.045* | |
C36 | 0.0548 (2) | 0.9699 (2) | 0.33000 (6) | 0.0334 (5) | |
H36 | −0.0345 | 0.9557 | 0.3397 | 0.040* | |
C37 | 0.7050 (2) | 0.8233 (2) | 0.40769 (6) | 0.0296 (5) | |
C38 | 0.8036 (2) | 0.7367 (2) | 0.39552 (6) | 0.0322 (5) | |
H38 | 0.8307 | 0.7456 | 0.3712 | 0.039* | |
C39 | 0.8622 (2) | 0.6375 (2) | 0.41903 (6) | 0.0392 (6) | |
H39 | 0.9296 | 0.5793 | 0.4105 | 0.047* | |
C40 | 0.8247 (2) | 0.6215 (2) | 0.45450 (7) | 0.0446 (6) | |
H40 | 0.8649 | 0.5525 | 0.4703 | 0.053* | |
C41 | 0.7272 (2) | 0.7080 (3) | 0.46674 (7) | 0.0475 (6) | |
H41 | 0.7007 | 0.6988 | 0.4911 | 0.057* | |
C42 | 0.6686 (2) | 0.8073 (2) | 0.44362 (6) | 0.0397 (6) | |
H42 | 0.6021 | 0.8659 | 0.4524 | 0.048* | |
C43 | 0.66403 (19) | 0.9595 (2) | 0.34913 (6) | 0.0282 (5) | |
C44 | 0.6799 (2) | 1.0962 (2) | 0.33574 (6) | 0.0324 (5) | |
H44 | 0.6813 | 1.1642 | 0.3516 | 0.039* | |
C45 | 0.6937 (2) | 1.1332 (2) | 0.29975 (6) | 0.0362 (6) | |
H45 | 0.7016 | 1.2267 | 0.2910 | 0.043* | |
C46 | 0.6960 (2) | 1.0351 (2) | 0.27617 (6) | 0.0355 (5) | |
H46 | 0.7067 | 1.0604 | 0.2514 | 0.043* | |
C47 | 0.6823 (2) | 0.8995 (2) | 0.28947 (6) | 0.0349 (5) | |
H47 | 0.6852 | 0.8314 | 0.2736 | 0.042* | |
C48 | 0.6646 (2) | 0.8618 (2) | 0.32526 (6) | 0.0314 (5) | |
H48 | 0.6528 | 0.7685 | 0.3338 | 0.038* | |
C49 | 0.3680 (2) | 0.3425 (2) | 0.14979 (6) | 0.0300 (5) | |
C50 | 0.3920 (2) | 0.2195 (2) | 0.17057 (6) | 0.0327 (5) | |
H50 | 0.3862 | 0.1363 | 0.1603 | 0.039* | |
C51 | 0.4240 (2) | 0.2174 (2) | 0.20575 (6) | 0.0365 (6) | |
H51 | 0.4413 | 0.1330 | 0.2194 | 0.044* | |
C52 | 0.4312 (2) | 0.3372 (2) | 0.22143 (6) | 0.0410 (6) | |
H52 | 0.4506 | 0.3357 | 0.2459 | 0.049* | |
C53 | 0.4096 (2) | 0.4591 (2) | 0.20088 (6) | 0.0404 (6) | |
H53 | 0.4148 | 0.5419 | 0.2114 | 0.048* | |
C54 | 0.3806 (2) | 0.4631 (2) | 0.16525 (6) | 0.0360 (6) | |
H54 | 0.3692 | 0.5481 | 0.1514 | 0.043* | |
C55 | 0.2557 (2) | 0.4239 (2) | 0.09188 (6) | 0.0325 (5) | |
C56 | 0.2533 (2) | 0.4005 (2) | 0.05641 (6) | 0.0417 (6) | |
H56 | 0.3096 | 0.3316 | 0.0482 | 0.050* | |
C57 | 0.1700 (3) | 0.4762 (3) | 0.03292 (7) | 0.0507 (7) | |
H57 | 0.1686 | 0.4578 | 0.0089 | 0.061* | |
C58 | 0.0892 (2) | 0.5782 (3) | 0.04421 (7) | 0.0503 (7) | |
H58 | 0.0325 | 0.6306 | 0.0281 | 0.060* | |
C59 | 0.0921 (2) | 0.6029 (2) | 0.07928 (7) | 0.0430 (6) | |
H59 | 0.0374 | 0.6735 | 0.0872 | 0.052* | |
C60 | 0.1733 (2) | 0.5266 (2) | 0.10324 (6) | 0.0356 (6) | |
H60 | 0.1729 | 0.5442 | 0.1274 | 0.043* | |
C61 | 0.3818 (2) | 0.8385 (2) | 0.15033 (6) | 0.0284 (5) | |
C62 | 0.2712 (2) | 0.8254 (2) | 0.17404 (6) | 0.0315 (5) | |
H62 | 0.1822 | 0.8171 | 0.1655 | 0.038* | |
C63 | 0.2907 (2) | 0.8243 (2) | 0.20993 (6) | 0.0354 (5) | |
H63 | 0.2143 | 0.8180 | 0.2258 | 0.042* | |
C64 | 0.4198 (2) | 0.8323 (2) | 0.22322 (6) | 0.0370 (6) | |
H64 | 0.4323 | 0.8300 | 0.2480 | 0.044* | |
C65 | 0.5304 (2) | 0.8436 (2) | 0.19979 (6) | 0.0364 (6) | |
H65 | 0.6195 | 0.8482 | 0.2086 | 0.044* | |
C66 | 0.5117 (2) | 0.8483 (2) | 0.16369 (6) | 0.0315 (5) | |
H66 | 0.5880 | 0.8582 | 0.1478 | 0.038* | |
C67 | 0.2761 (2) | 0.9096 (2) | 0.09156 (6) | 0.0305 (5) | |
C68 | 0.2776 (2) | 0.8898 (2) | 0.05576 (6) | 0.0414 (6) | |
H68 | 0.3397 | 0.8268 | 0.0471 | 0.050* | |
C69 | 0.1897 (2) | 0.9607 (2) | 0.03259 (6) | 0.0471 (6) | |
H69 | 0.1917 | 0.9455 | 0.0083 | 0.057* | |
C70 | 0.0987 (2) | 1.0539 (2) | 0.04466 (7) | 0.0465 (7) | |
H70 | 0.0380 | 1.1023 | 0.0288 | 0.056* | |
C71 | 0.0979 (2) | 1.0750 (2) | 0.07989 (6) | 0.0401 (6) | |
H71 | 0.0368 | 1.1397 | 0.0882 | 0.048* | |
C72 | 0.1844 (2) | 1.0040 (2) | 0.10359 (6) | 0.0329 (5) | |
H72 | 0.1815 | 1.0195 | 0.1279 | 0.040* | |
C73 | 0.8827 (2) | 0.3147 (2) | 0.15112 (6) | 0.0293 (5) | |
C74 | 0.7721 (2) | 0.3263 (2) | 0.17405 (6) | 0.0306 (5) | |
H74 | 0.6838 | 0.3407 | 0.1649 | 0.037* | |
C75 | 0.7905 (2) | 0.3168 (2) | 0.21023 (6) | 0.0345 (5) | |
H75 | 0.7141 | 0.3230 | 0.2258 | 0.041* | |
C76 | 0.9189 (2) | 0.2986 (2) | 0.22427 (6) | 0.0368 (6) | |
H76 | 0.9304 | 0.2927 | 0.2492 | 0.044* | |
C77 | 1.0298 (2) | 0.2890 (2) | 0.20151 (6) | 0.0368 (6) | |
H77 | 1.1183 | 0.2781 | 0.2108 | 0.044* | |
C78 | 1.0120 (2) | 0.2952 (2) | 0.16530 (6) | 0.0327 (5) | |
H78 | 1.0883 | 0.2861 | 0.1499 | 0.039* | |
C79 | 0.7745 (2) | 0.2743 (2) | 0.09372 (6) | 0.0301 (5) | |
C80 | 0.7769 (2) | 0.3127 (2) | 0.05727 (6) | 0.0410 (6) | |
H80 | 0.8421 | 0.3773 | 0.0472 | 0.049* | |
C81 | 0.6857 (2) | 0.2583 (2) | 0.03556 (7) | 0.0475 (6) | |
H81 | 0.6881 | 0.2866 | 0.0108 | 0.057* | |
C82 | 0.5907 (2) | 0.1626 (2) | 0.04964 (7) | 0.0454 (6) | |
H82 | 0.5283 | 0.1245 | 0.0348 | 0.055* | |
C83 | 0.5889 (2) | 0.1243 (2) | 0.08546 (6) | 0.0382 (6) | |
H83 | 0.5243 | 0.0587 | 0.0953 | 0.046* | |
C84 | 0.6787 (2) | 0.1787 (2) | 0.10787 (6) | 0.0324 (5) | |
H84 | 0.6748 | 0.1509 | 0.1326 | 0.039* | |
C85 | 0.8699 (2) | 0.8170 (2) | 0.14670 (6) | 0.0307 (5) | |
C86 | 0.8823 (2) | 0.6884 (2) | 0.16535 (6) | 0.0365 (6) | |
H86 | 0.8727 | 0.6092 | 0.1535 | 0.044* | |
C87 | 0.9085 (2) | 0.6763 (2) | 0.20100 (6) | 0.0421 (6) | |
H87 | 0.9143 | 0.5881 | 0.2136 | 0.050* | |
C88 | 0.9267 (2) | 0.7888 (2) | 0.21893 (6) | 0.0415 (6) | |
H88 | 0.9434 | 0.7785 | 0.2436 | 0.050* | |
C89 | 0.9202 (2) | 0.9169 (2) | 0.20044 (6) | 0.0372 (6) | |
H89 | 0.9348 | 0.9954 | 0.2123 | 0.045* | |
C90 | 0.8924 (2) | 0.9308 (2) | 0.16474 (6) | 0.0322 (5) | |
H90 | 0.8885 | 1.0193 | 0.1522 | 0.039* | |
C91 | 0.7586 (2) | 0.7658 (2) | 0.08992 (6) | 0.0330 (5) | |
C92 | 0.7531 (2) | 0.8125 (2) | 0.05406 (6) | 0.0443 (6) | |
H92 | 0.8071 | 0.8881 | 0.0447 | 0.053* | |
C93 | 0.6696 (3) | 0.7500 (3) | 0.03204 (7) | 0.0539 (7) | |
H93 | 0.6662 | 0.7835 | 0.0077 | 0.065* | |
C94 | 0.5907 (2) | 0.6387 (3) | 0.04506 (7) | 0.0513 (7) | |
H94 | 0.5336 | 0.5956 | 0.0298 | 0.062* | |
C95 | 0.5970 (2) | 0.5925 (2) | 0.08037 (7) | 0.0436 (6) | |
H95 | 0.5438 | 0.5159 | 0.0895 | 0.052* | |
C96 | 0.6788 (2) | 0.6544 (2) | 0.10315 (6) | 0.0369 (6) | |
H96 | 0.6805 | 0.6212 | 0.1276 | 0.044* |
U11 | U22 | U33 | U12 | U13 | U23 | |
N1 | 0.0443 (12) | 0.0315 (11) | 0.0353 (13) | −0.0093 (9) | −0.0060 (9) | −0.0051 (9) |
N2 | 0.0309 (11) | 0.0549 (13) | 0.0378 (13) | −0.0117 (10) | −0.0089 (9) | −0.0005 (10) |
N3 | 0.0304 (11) | 0.0461 (12) | 0.0349 (13) | 0.0092 (9) | 0.0072 (9) | 0.0026 (10) |
N4 | 0.0401 (12) | 0.0329 (12) | 0.0324 (13) | 0.0076 (9) | 0.0033 (9) | −0.0038 (9) |
N5 | 0.0482 (12) | 0.0309 (11) | 0.0363 (13) | 0.0116 (9) | −0.0070 (10) | −0.0085 (9) |
N6 | 0.0309 (11) | 0.0426 (12) | 0.0327 (12) | 0.0077 (9) | −0.0019 (9) | −0.0076 (9) |
N7 | 0.0314 (11) | 0.0474 (13) | 0.0320 (13) | −0.0126 (9) | 0.0016 (9) | 0.0004 (9) |
N8 | 0.0538 (13) | 0.0315 (11) | 0.0335 (13) | −0.0107 (10) | −0.0040 (10) | 0.0017 (9) |
C1 | 0.0283 (12) | 0.0279 (12) | 0.0363 (14) | 0.0062 (9) | −0.0002 (10) | −0.0025 (10) |
C2 | 0.0321 (12) | 0.0322 (13) | 0.0396 (14) | 0.0019 (10) | −0.0031 (11) | −0.0012 (11) |
C3 | 0.0352 (13) | 0.0336 (14) | 0.0512 (17) | −0.0019 (10) | 0.0010 (12) | −0.0022 (12) |
C4 | 0.0432 (15) | 0.0460 (16) | 0.0481 (18) | −0.0003 (12) | 0.0091 (13) | 0.0081 (13) |
C5 | 0.0477 (15) | 0.0592 (17) | 0.0360 (16) | 0.0026 (13) | 0.0035 (12) | −0.0001 (13) |
C6 | 0.0406 (14) | 0.0450 (15) | 0.0375 (15) | −0.0013 (11) | −0.0023 (11) | −0.0062 (12) |
C7 | 0.0236 (11) | 0.0300 (12) | 0.0344 (14) | −0.0009 (9) | −0.0044 (10) | −0.0035 (10) |
C8 | 0.0291 (12) | 0.0284 (12) | 0.0431 (15) | −0.0006 (9) | −0.0044 (11) | −0.0034 (11) |
C9 | 0.0320 (13) | 0.0347 (13) | 0.0416 (16) | −0.0013 (10) | −0.0020 (11) | −0.0093 (11) |
C10 | 0.0356 (13) | 0.0432 (15) | 0.0363 (15) | −0.0040 (11) | −0.0045 (11) | −0.0001 (12) |
C11 | 0.0377 (13) | 0.0293 (13) | 0.0415 (16) | −0.0012 (10) | −0.0063 (11) | 0.0015 (11) |
C12 | 0.0308 (12) | 0.0289 (12) | 0.0415 (15) | −0.0003 (9) | −0.0043 (11) | −0.0084 (11) |
C13 | 0.0308 (12) | 0.0319 (13) | 0.0372 (15) | 0.0030 (10) | 0.0027 (10) | −0.0062 (11) |
C14 | 0.0336 (13) | 0.0368 (13) | 0.0411 (15) | 0.0007 (10) | 0.0003 (11) | −0.0075 (11) |
C15 | 0.0345 (13) | 0.0349 (14) | 0.0572 (18) | −0.0006 (10) | 0.0058 (12) | −0.0103 (12) |
C16 | 0.0499 (16) | 0.0427 (15) | 0.0533 (19) | 0.0001 (12) | 0.0125 (14) | 0.0019 (13) |
C17 | 0.0572 (17) | 0.0606 (18) | 0.0362 (16) | 0.0039 (14) | 0.0024 (13) | 0.0051 (13) |
C18 | 0.0433 (14) | 0.0498 (16) | 0.0384 (16) | −0.0022 (12) | −0.0046 (12) | −0.0042 (12) |
C19 | 0.0318 (12) | 0.0241 (12) | 0.0352 (14) | −0.0010 (9) | −0.0046 (10) | −0.0047 (10) |
C20 | 0.0262 (12) | 0.0388 (14) | 0.0465 (16) | −0.0008 (10) | −0.0022 (11) | −0.0067 (12) |
C21 | 0.0376 (14) | 0.0367 (14) | 0.0488 (17) | −0.0021 (11) | −0.0151 (12) | −0.0024 (12) |
C22 | 0.0513 (16) | 0.0318 (13) | 0.0422 (16) | −0.0043 (11) | −0.0066 (13) | −0.0018 (11) |
C23 | 0.0417 (14) | 0.0314 (13) | 0.0454 (16) | −0.0022 (10) | 0.0076 (12) | −0.0023 (11) |
C24 | 0.0264 (12) | 0.0305 (13) | 0.0485 (16) | −0.0024 (9) | −0.0035 (11) | −0.0010 (11) |
C25 | 0.0298 (12) | 0.0346 (13) | 0.0352 (14) | −0.0054 (10) | −0.0038 (10) | −0.0039 (11) |
C26 | 0.0375 (13) | 0.0344 (13) | 0.0382 (15) | −0.0015 (10) | −0.0057 (11) | −0.0072 (11) |
C27 | 0.0391 (14) | 0.0340 (14) | 0.0550 (18) | −0.0007 (11) | −0.0115 (13) | −0.0063 (12) |
C28 | 0.0546 (17) | 0.0451 (16) | 0.057 (2) | −0.0040 (13) | −0.0198 (15) | 0.0074 (14) |
C29 | 0.0588 (18) | 0.0618 (18) | 0.0388 (16) | −0.0116 (14) | −0.0080 (14) | 0.0077 (14) |
C30 | 0.0429 (14) | 0.0484 (15) | 0.0347 (15) | −0.0022 (11) | 0.0006 (12) | −0.0030 (12) |
C31 | 0.0296 (12) | 0.0242 (12) | 0.0345 (14) | 0.0006 (9) | −0.0002 (10) | −0.0038 (10) |
C32 | 0.0275 (12) | 0.0352 (13) | 0.0387 (15) | −0.0013 (10) | −0.0030 (10) | −0.0027 (11) |
C33 | 0.0313 (13) | 0.0388 (14) | 0.0434 (16) | 0.0012 (10) | 0.0075 (11) | −0.0020 (11) |
C34 | 0.0487 (15) | 0.0317 (13) | 0.0366 (15) | 0.0016 (11) | 0.0041 (12) | 0.0013 (11) |
C35 | 0.0393 (14) | 0.0310 (13) | 0.0425 (16) | 0.0026 (10) | −0.0083 (12) | −0.0019 (11) |
C36 | 0.0252 (12) | 0.0284 (12) | 0.0462 (16) | 0.0005 (9) | 0.0016 (11) | −0.0026 (11) |
C37 | 0.0286 (12) | 0.0293 (12) | 0.0309 (14) | −0.0049 (9) | −0.0016 (10) | −0.0028 (10) |
C38 | 0.0316 (12) | 0.0324 (13) | 0.0327 (14) | −0.0019 (10) | 0.0000 (10) | −0.0039 (10) |
C39 | 0.0340 (13) | 0.0355 (14) | 0.0483 (17) | 0.0009 (10) | −0.0043 (12) | −0.0049 (12) |
C40 | 0.0485 (15) | 0.0398 (15) | 0.0438 (17) | −0.0005 (12) | −0.0108 (13) | 0.0052 (12) |
C41 | 0.0494 (16) | 0.0579 (17) | 0.0340 (15) | −0.0026 (13) | −0.0015 (12) | 0.0011 (13) |
C42 | 0.0391 (14) | 0.0428 (15) | 0.0377 (15) | −0.0012 (11) | 0.0005 (11) | −0.0067 (12) |
C43 | 0.0214 (11) | 0.0309 (12) | 0.0324 (14) | 0.0013 (9) | 0.0005 (9) | −0.0038 (10) |
C44 | 0.0309 (12) | 0.0264 (12) | 0.0407 (15) | 0.0018 (9) | 0.0018 (10) | −0.0073 (10) |
C45 | 0.0358 (13) | 0.0285 (13) | 0.0432 (16) | −0.0017 (10) | 0.0016 (11) | 0.0008 (11) |
C46 | 0.0349 (13) | 0.0380 (14) | 0.0327 (14) | 0.0004 (10) | 0.0011 (10) | −0.0002 (11) |
C47 | 0.0337 (13) | 0.0307 (13) | 0.0415 (16) | 0.0033 (10) | −0.0046 (11) | −0.0091 (11) |
C48 | 0.0299 (12) | 0.0277 (12) | 0.0363 (15) | −0.0009 (9) | −0.0054 (10) | −0.0006 (10) |
C49 | 0.0241 (11) | 0.0308 (13) | 0.0354 (14) | 0.0003 (9) | −0.0008 (10) | −0.0049 (10) |
C50 | 0.0287 (12) | 0.0260 (12) | 0.0441 (15) | −0.0013 (9) | 0.0002 (11) | −0.0077 (11) |
C51 | 0.0294 (12) | 0.0369 (14) | 0.0418 (16) | −0.0001 (10) | 0.0007 (11) | 0.0019 (11) |
C52 | 0.0360 (13) | 0.0511 (16) | 0.0374 (15) | 0.0025 (11) | −0.0059 (11) | −0.0105 (12) |
C53 | 0.0384 (14) | 0.0372 (14) | 0.0485 (17) | 0.0029 (11) | −0.0049 (12) | −0.0179 (12) |
C54 | 0.0372 (13) | 0.0264 (12) | 0.0448 (16) | −0.0003 (10) | −0.0021 (11) | −0.0048 (11) |
C55 | 0.0306 (12) | 0.0305 (13) | 0.0356 (15) | −0.0047 (10) | −0.0014 (10) | 0.0006 (11) |
C56 | 0.0471 (15) | 0.0402 (14) | 0.0376 (16) | −0.0006 (11) | −0.0010 (12) | −0.0027 (12) |
C57 | 0.0614 (17) | 0.0509 (17) | 0.0390 (16) | −0.0074 (14) | −0.0091 (13) | 0.0009 (13) |
C58 | 0.0462 (15) | 0.0487 (17) | 0.0528 (19) | −0.0016 (13) | −0.0132 (13) | 0.0125 (14) |
C59 | 0.0335 (13) | 0.0381 (14) | 0.0559 (18) | 0.0004 (11) | 0.0000 (12) | 0.0012 (13) |
C60 | 0.0325 (13) | 0.0348 (13) | 0.0392 (14) | −0.0025 (10) | 0.0019 (11) | −0.0032 (11) |
C61 | 0.0299 (12) | 0.0227 (11) | 0.0329 (14) | 0.0026 (9) | −0.0030 (10) | −0.0039 (10) |
C62 | 0.0259 (12) | 0.0304 (12) | 0.0381 (15) | −0.0008 (9) | −0.0018 (10) | −0.0028 (10) |
C63 | 0.0317 (13) | 0.0368 (13) | 0.0370 (15) | 0.0005 (10) | 0.0044 (11) | −0.0021 (11) |
C64 | 0.0425 (14) | 0.0377 (14) | 0.0314 (14) | 0.0031 (11) | −0.0041 (11) | −0.0050 (11) |
C65 | 0.0294 (12) | 0.0394 (14) | 0.0417 (16) | 0.0020 (10) | −0.0073 (11) | −0.0086 (11) |
C66 | 0.0263 (12) | 0.0325 (13) | 0.0361 (14) | 0.0032 (9) | −0.0001 (10) | −0.0052 (10) |
C67 | 0.0306 (12) | 0.0273 (12) | 0.0335 (14) | −0.0055 (9) | −0.0015 (10) | −0.0021 (10) |
C68 | 0.0474 (15) | 0.0420 (14) | 0.0349 (15) | 0.0011 (11) | −0.0012 (12) | −0.0041 (11) |
C69 | 0.0615 (17) | 0.0489 (16) | 0.0306 (15) | −0.0039 (13) | −0.0079 (13) | −0.0010 (12) |
C70 | 0.0474 (15) | 0.0447 (15) | 0.0456 (17) | −0.0007 (12) | −0.0126 (13) | 0.0068 (13) |
C71 | 0.0358 (13) | 0.0349 (14) | 0.0483 (17) | 0.0015 (10) | −0.0035 (12) | 0.0023 (12) |
C72 | 0.0327 (12) | 0.0321 (13) | 0.0348 (14) | −0.0029 (10) | −0.0026 (10) | −0.0065 (11) |
C73 | 0.0294 (12) | 0.0216 (11) | 0.0367 (14) | −0.0028 (9) | −0.0010 (10) | −0.0019 (10) |
C74 | 0.0240 (12) | 0.0283 (12) | 0.0394 (15) | −0.0011 (9) | −0.0023 (10) | −0.0025 (10) |
C75 | 0.0298 (12) | 0.0338 (13) | 0.0397 (15) | −0.0020 (10) | 0.0033 (11) | −0.0046 (11) |
C76 | 0.0402 (14) | 0.0362 (13) | 0.0338 (14) | −0.0062 (10) | −0.0040 (11) | −0.0019 (11) |
C77 | 0.0290 (13) | 0.0389 (14) | 0.0422 (16) | −0.0026 (10) | −0.0055 (11) | −0.0017 (11) |
C78 | 0.0260 (12) | 0.0310 (13) | 0.0405 (15) | −0.0007 (9) | 0.0023 (10) | −0.0015 (10) |
C79 | 0.0270 (12) | 0.0304 (12) | 0.0331 (14) | 0.0037 (9) | 0.0000 (10) | −0.0043 (10) |
C80 | 0.0443 (14) | 0.0425 (15) | 0.0353 (15) | −0.0021 (11) | 0.0024 (11) | −0.0004 (11) |
C81 | 0.0582 (17) | 0.0517 (16) | 0.0332 (15) | 0.0048 (13) | −0.0061 (13) | −0.0064 (12) |
C82 | 0.0480 (15) | 0.0458 (15) | 0.0455 (17) | 0.0014 (12) | −0.0127 (13) | −0.0160 (13) |
C83 | 0.0325 (13) | 0.0337 (13) | 0.0490 (17) | −0.0021 (10) | −0.0037 (11) | −0.0067 (12) |
C84 | 0.0295 (12) | 0.0322 (13) | 0.0346 (14) | 0.0015 (10) | −0.0026 (10) | 0.0001 (10) |
C85 | 0.0257 (11) | 0.0312 (13) | 0.0350 (14) | 0.0003 (9) | 0.0000 (10) | −0.0023 (10) |
C86 | 0.0381 (13) | 0.0275 (13) | 0.0440 (16) | 0.0009 (10) | −0.0030 (11) | −0.0033 (11) |
C87 | 0.0398 (14) | 0.0342 (14) | 0.0493 (17) | −0.0032 (11) | −0.0059 (12) | 0.0103 (12) |
C88 | 0.0330 (13) | 0.0527 (16) | 0.0376 (15) | −0.0044 (11) | −0.0056 (11) | 0.0026 (12) |
C89 | 0.0290 (12) | 0.0402 (14) | 0.0433 (16) | 0.0003 (10) | −0.0034 (11) | −0.0086 (12) |
C90 | 0.0294 (12) | 0.0256 (12) | 0.0409 (15) | 0.0022 (9) | −0.0017 (10) | −0.0003 (10) |
C91 | 0.0320 (12) | 0.0318 (13) | 0.0365 (15) | 0.0022 (10) | −0.0010 (10) | −0.0100 (11) |
C92 | 0.0503 (15) | 0.0442 (15) | 0.0380 (16) | −0.0010 (12) | −0.0029 (12) | −0.0019 (12) |
C93 | 0.0635 (18) | 0.0588 (18) | 0.0410 (17) | 0.0092 (14) | −0.0112 (14) | −0.0102 (14) |
C94 | 0.0475 (16) | 0.0543 (17) | 0.0566 (19) | 0.0023 (13) | −0.0130 (14) | −0.0243 (14) |
C95 | 0.0340 (14) | 0.0385 (14) | 0.0604 (19) | −0.0007 (11) | −0.0005 (13) | −0.0152 (13) |
C96 | 0.0350 (13) | 0.0366 (14) | 0.0396 (15) | −0.0009 (10) | 0.0005 (11) | −0.0070 (11) |
N1—C1 | 1.396 (3) | C42—H42 | 0.9500 |
N1—C7 | 1.406 (3) | C43—C48 | 1.393 (3) |
N1—H101 | 0.88 (2) | C43—C44 | 1.399 (3) |
N2—C13 | 1.396 (3) | C44—C45 | 1.379 (3) |
N2—C19 | 1.397 (3) | C44—H44 | 0.9500 |
N2—H102 | 0.82 (2) | C45—C46 | 1.388 (3) |
N3—C25 | 1.398 (3) | C45—H45 | 0.9500 |
N3—C31 | 1.402 (3) | C46—C47 | 1.386 (3) |
N3—H103 | 0.84 (2) | C46—H46 | 0.9500 |
N4—C37 | 1.393 (3) | C47—C48 | 1.376 (3) |
N4—C43 | 1.406 (3) | C47—H47 | 0.9500 |
N4—H104 | 0.84 (2) | C48—H48 | 0.9500 |
N5—C55 | 1.398 (3) | C49—C54 | 1.391 (3) |
N5—C49 | 1.400 (3) | C49—C50 | 1.400 (3) |
N5—H105 | 0.82 (2) | C50—C51 | 1.378 (3) |
N6—C67 | 1.401 (3) | C50—H50 | 0.9500 |
N6—C61 | 1.406 (3) | C51—C52 | 1.384 (3) |
N6—H107 | 0.87 (2) | C51—H51 | 0.9500 |
N7—C79 | 1.395 (3) | C52—C53 | 1.382 (3) |
N7—C73 | 1.406 (3) | C52—H52 | 0.9500 |
N7—H106 | 0.83 (2) | C53—C54 | 1.386 (3) |
N8—C85 | 1.400 (3) | C53—H53 | 0.9500 |
N8—C91 | 1.400 (3) | C54—H54 | 0.9500 |
N8—H108 | 0.82 (2) | C55—C56 | 1.390 (3) |
C1—C6 | 1.394 (3) | C55—C60 | 1.395 (3) |
C1—C2 | 1.397 (3) | C56—C57 | 1.386 (3) |
C2—C3 | 1.382 (3) | C56—H56 | 0.9500 |
C2—H2 | 0.9500 | C57—C58 | 1.380 (3) |
C3—C4 | 1.380 (3) | C57—H57 | 0.9500 |
C3—H3 | 0.9500 | C58—C59 | 1.379 (3) |
C4—C5 | 1.392 (3) | C58—H58 | 0.9500 |
C4—H4 | 0.9500 | C59—C60 | 1.387 (3) |
C5—C6 | 1.375 (3) | C59—H59 | 0.9500 |
C5—H5 | 0.9500 | C60—H60 | 0.9500 |
C6—H6 | 0.9500 | C61—C62 | 1.392 (3) |
C7—C12 | 1.393 (3) | C61—C66 | 1.396 (3) |
C7—C8 | 1.395 (3) | C62—C63 | 1.379 (3) |
C8—C9 | 1.380 (3) | C62—H62 | 0.9500 |
C8—H8 | 0.9500 | C63—C64 | 1.387 (3) |
C9—C10 | 1.389 (3) | C63—H63 | 0.9500 |
C9—H9 | 0.9500 | C64—C65 | 1.386 (3) |
C10—C11 | 1.384 (3) | C64—H64 | 0.9500 |
C10—H10 | 0.9500 | C65—C66 | 1.383 (3) |
C11—C12 | 1.379 (3) | C65—H65 | 0.9500 |
C11—H11 | 0.9500 | C66—H66 | 0.9500 |
C12—H12 | 0.9500 | C67—C68 | 1.393 (3) |
C13—C18 | 1.395 (3) | C67—C72 | 1.400 (3) |
C13—C14 | 1.400 (3) | C68—C69 | 1.385 (3) |
C14—C15 | 1.383 (3) | C68—H68 | 0.9500 |
C14—H14 | 0.9500 | C69—C70 | 1.388 (3) |
C15—C16 | 1.380 (3) | C69—H69 | 0.9500 |
C15—H15 | 0.9500 | C70—C71 | 1.375 (3) |
C16—C17 | 1.382 (3) | C70—H70 | 0.9500 |
C16—H16 | 0.9500 | C71—C72 | 1.389 (3) |
C17—C18 | 1.377 (3) | C71—H71 | 0.9500 |
C17—H17 | 0.9500 | C72—H72 | 0.9500 |
C18—H18 | 0.9500 | C73—C74 | 1.390 (3) |
C19—C20 | 1.386 (3) | C73—C78 | 1.400 (3) |
C19—C24 | 1.397 (3) | C74—C75 | 1.383 (3) |
C20—C21 | 1.378 (3) | C74—H74 | 0.9500 |
C20—H20 | 0.9500 | C75—C76 | 1.389 (3) |
C21—C22 | 1.388 (3) | C75—H75 | 0.9500 |
C21—H21 | 0.9500 | C76—C77 | 1.385 (3) |
C22—C23 | 1.383 (3) | C76—H76 | 0.9500 |
C22—H22 | 0.9500 | C77—C78 | 1.385 (3) |
C23—C24 | 1.381 (3) | C77—H77 | 0.9500 |
C23—H23 | 0.9500 | C78—H78 | 0.9500 |
C24—H24 | 0.9500 | C79—C84 | 1.393 (3) |
C25—C30 | 1.386 (3) | C79—C80 | 1.394 (3) |
C25—C26 | 1.401 (3) | C80—C81 | 1.382 (3) |
C26—C27 | 1.384 (3) | C80—H80 | 0.9500 |
C26—H26 | 0.9500 | C81—C82 | 1.388 (3) |
C27—C28 | 1.376 (3) | C81—H81 | 0.9500 |
C27—H27 | 0.9500 | C82—C83 | 1.371 (3) |
C28—C29 | 1.387 (3) | C82—H82 | 0.9500 |
C28—H28 | 0.9500 | C83—C84 | 1.391 (3) |
C29—C30 | 1.382 (3) | C83—H83 | 0.9500 |
C29—H29 | 0.9500 | C84—H84 | 0.9500 |
C30—H30 | 0.9500 | C85—C86 | 1.393 (3) |
C31—C32 | 1.391 (3) | C85—C90 | 1.399 (3) |
C31—C36 | 1.400 (3) | C86—C87 | 1.376 (3) |
C32—C33 | 1.380 (3) | C86—H86 | 0.9500 |
C32—H32 | 0.9500 | C87—C88 | 1.379 (3) |
C33—C34 | 1.382 (3) | C87—H87 | 0.9500 |
C33—H33 | 0.9500 | C88—C89 | 1.382 (3) |
C34—C35 | 1.386 (3) | C88—H88 | 0.9500 |
C34—H34 | 0.9500 | C89—C90 | 1.381 (3) |
C35—C36 | 1.371 (3) | C89—H89 | 0.9500 |
C35—H35 | 0.9500 | C90—H90 | 0.9500 |
C36—H36 | 0.9500 | C91—C92 | 1.392 (3) |
C37—C42 | 1.393 (3) | C91—C96 | 1.395 (3) |
C37—C38 | 1.396 (3) | C92—C93 | 1.380 (3) |
C38—C39 | 1.388 (3) | C92—H92 | 0.9500 |
C38—H38 | 0.9500 | C93—C94 | 1.387 (3) |
C39—C40 | 1.379 (3) | C93—H93 | 0.9500 |
C39—H39 | 0.9500 | C94—C95 | 1.372 (3) |
C40—C41 | 1.389 (3) | C94—H94 | 0.9500 |
C40—H40 | 0.9500 | C95—C96 | 1.386 (3) |
C41—C42 | 1.380 (3) | C95—H95 | 0.9500 |
C41—H41 | 0.9500 | C96—H96 | 0.9500 |
C1—N1—C7 | 128.57 (19) | C44—C45—C46 | 120.6 (2) |
C1—N1—H101 | 113.9 (15) | C44—C45—H45 | 119.7 |
C7—N1—H101 | 116.8 (15) | C46—C45—H45 | 119.7 |
C13—N2—C19 | 130.21 (19) | C47—C46—C45 | 118.7 (2) |
C13—N2—H102 | 112.1 (17) | C47—C46—H46 | 120.6 |
C19—N2—H102 | 116.4 (17) | C45—C46—H46 | 120.6 |
C25—N3—C31 | 130.13 (19) | C48—C47—C46 | 121.2 (2) |
C25—N3—H103 | 113.1 (16) | C48—C47—H47 | 119.4 |
C31—N3—H103 | 116.0 (16) | C46—C47—H47 | 119.4 |
C37—N4—C43 | 127.70 (19) | C47—C48—C43 | 120.4 (2) |
C37—N4—H104 | 115.8 (15) | C47—C48—H48 | 119.8 |
C43—N4—H104 | 114.1 (15) | C43—C48—H48 | 119.8 |
C55—N5—C49 | 130.2 (2) | C54—C49—C50 | 118.4 (2) |
C55—N5—H105 | 114.1 (16) | C54—C49—N5 | 123.1 (2) |
C49—N5—H105 | 114.9 (16) | C50—C49—N5 | 118.41 (19) |
C67—N6—C61 | 127.33 (19) | C51—C50—C49 | 120.9 (2) |
C67—N6—H107 | 114.3 (15) | C51—C50—H50 | 119.5 |
C61—N6—H107 | 115.8 (15) | C49—C50—H50 | 119.5 |
C79—N7—C73 | 128.14 (18) | C50—C51—C52 | 120.5 (2) |
C79—N7—H106 | 116.5 (16) | C50—C51—H51 | 119.7 |
C73—N7—H106 | 115.2 (16) | C52—C51—H51 | 119.7 |
C85—N8—C91 | 130.40 (19) | C53—C52—C51 | 118.8 (2) |
C85—N8—H108 | 114.6 (17) | C53—C52—H52 | 120.6 |
C91—N8—H108 | 113.2 (16) | C51—C52—H52 | 120.6 |
C6—C1—N1 | 118.3 (2) | C52—C53—C54 | 121.3 (2) |
C6—C1—C2 | 118.4 (2) | C52—C53—H53 | 119.3 |
N1—C1—C2 | 123.3 (2) | C54—C53—H53 | 119.3 |
C3—C2—C1 | 120.1 (2) | C53—C54—C49 | 119.9 (2) |
C3—C2—H2 | 120.0 | C53—C54—H54 | 120.0 |
C1—C2—H2 | 120.0 | C49—C54—H54 | 120.0 |
C4—C3—C2 | 121.5 (2) | C56—C55—C60 | 118.5 (2) |
C4—C3—H3 | 119.2 | C56—C55—N5 | 117.0 (2) |
C2—C3—H3 | 119.2 | C60—C55—N5 | 124.4 (2) |
C3—C4—C5 | 118.3 (2) | C57—C56—C55 | 120.9 (2) |
C3—C4—H4 | 120.9 | C57—C56—H56 | 119.5 |
C5—C4—H4 | 120.9 | C55—C56—H56 | 119.6 |
C6—C5—C4 | 120.9 (2) | C58—C57—C56 | 120.5 (2) |
C6—C5—H5 | 119.5 | C58—C57—H57 | 119.8 |
C4—C5—H5 | 119.5 | C56—C57—H57 | 119.8 |
C5—C6—C1 | 120.8 (2) | C59—C58—C57 | 118.9 (2) |
C5—C6—H6 | 119.6 | C59—C58—H58 | 120.5 |
C1—C6—H6 | 119.6 | C57—C58—H58 | 120.5 |
C12—C7—C8 | 118.6 (2) | C58—C59—C60 | 121.3 (2) |
C12—C7—N1 | 118.7 (2) | C58—C59—H59 | 119.4 |
C8—C7—N1 | 122.58 (19) | C60—C59—H59 | 119.3 |
C9—C8—C7 | 120.0 (2) | C59—C60—C55 | 119.9 (2) |
C9—C8—H8 | 120.0 | C59—C60—H60 | 120.0 |
C7—C8—H8 | 120.0 | C55—C60—H60 | 120.0 |
C8—C9—C10 | 120.9 (2) | C62—C61—C66 | 118.7 (2) |
C8—C9—H9 | 119.6 | C62—C61—N6 | 122.40 (19) |
C10—C9—H9 | 119.6 | C66—C61—N6 | 118.81 (19) |
C11—C10—C9 | 119.3 (2) | C63—C62—C61 | 120.1 (2) |
C11—C10—H10 | 120.3 | C63—C62—H62 | 119.9 |
C9—C10—H10 | 120.3 | C61—C62—H62 | 119.9 |
C12—C11—C10 | 120.0 (2) | C62—C63—C64 | 121.1 (2) |
C12—C11—H11 | 120.0 | C62—C63—H63 | 119.5 |
C10—C11—H11 | 120.0 | C64—C63—H63 | 119.5 |
C11—C12—C7 | 121.1 (2) | C65—C64—C63 | 119.0 (2) |
C11—C12—H12 | 119.4 | C65—C64—H64 | 120.5 |
C7—C12—H12 | 119.4 | C63—C64—H64 | 120.5 |
C18—C13—N2 | 117.5 (2) | C66—C65—C64 | 120.3 (2) |
C18—C13—C14 | 118.3 (2) | C66—C65—H65 | 119.8 |
N2—C13—C14 | 124.2 (2) | C64—C65—H65 | 119.8 |
C15—C14—C13 | 119.8 (2) | C65—C66—C61 | 120.7 (2) |
C15—C14—H14 | 120.1 | C65—C66—H66 | 119.6 |
C13—C14—H14 | 120.1 | C61—C66—H66 | 119.6 |
C16—C15—C14 | 121.5 (2) | C68—C67—C72 | 118.5 (2) |
C16—C15—H15 | 119.2 | C68—C67—N6 | 118.2 (2) |
C14—C15—H15 | 119.2 | C72—C67—N6 | 123.3 (2) |
C15—C16—C17 | 118.7 (2) | C69—C68—C67 | 120.9 (2) |
C15—C16—H16 | 120.7 | C69—C68—H68 | 119.5 |
C17—C16—H16 | 120.7 | C67—C68—H68 | 119.5 |
C18—C17—C16 | 120.9 (2) | C68—C69—C70 | 120.4 (2) |
C18—C17—H17 | 119.6 | C68—C69—H69 | 119.8 |
C16—C17—H17 | 119.6 | C70—C69—H69 | 119.8 |
C17—C18—C13 | 120.8 (2) | C71—C70—C69 | 118.9 (2) |
C17—C18—H18 | 119.6 | C71—C70—H70 | 120.6 |
C13—C18—H18 | 119.6 | C69—C70—H70 | 120.6 |
C20—C19—C24 | 118.0 (2) | C70—C71—C72 | 121.5 (2) |
C20—C19—N2 | 123.8 (2) | C70—C71—H71 | 119.2 |
C24—C19—N2 | 118.23 (19) | C72—C71—H71 | 119.2 |
C21—C20—C19 | 120.8 (2) | C71—C72—C67 | 119.8 (2) |
C21—C20—H20 | 119.6 | C71—C72—H72 | 120.1 |
C19—C20—H20 | 119.6 | C67—C72—H72 | 120.1 |
C20—C21—C22 | 120.9 (2) | C74—C73—C78 | 118.9 (2) |
C20—C21—H21 | 119.5 | C74—C73—N7 | 122.73 (19) |
C22—C21—H21 | 119.5 | C78—C73—N7 | 118.25 (19) |
C23—C22—C21 | 118.7 (2) | C75—C74—C73 | 120.0 (2) |
C23—C22—H22 | 120.6 | C75—C74—H74 | 120.0 |
C21—C22—H22 | 120.6 | C73—C74—H74 | 120.0 |
C24—C23—C22 | 120.3 (2) | C74—C75—C76 | 121.1 (2) |
C24—C23—H23 | 119.8 | C74—C75—H75 | 119.4 |
C22—C23—H23 | 119.8 | C76—C75—H75 | 119.4 |
C23—C24—C19 | 121.1 (2) | C77—C76—C75 | 119.1 (2) |
C23—C24—H24 | 119.4 | C77—C76—H76 | 120.4 |
C19—C24—H24 | 119.4 | C75—C76—H76 | 120.4 |
C30—C25—N3 | 117.5 (2) | C78—C77—C76 | 120.2 (2) |
C30—C25—C26 | 118.5 (2) | C78—C77—H77 | 119.9 |
N3—C25—C26 | 123.9 (2) | C76—C77—H77 | 119.9 |
C27—C26—C25 | 119.7 (2) | C77—C78—C73 | 120.7 (2) |
C27—C26—H26 | 120.2 | C77—C78—H78 | 119.7 |
C25—C26—H26 | 120.2 | C73—C78—H78 | 119.7 |
C28—C27—C26 | 121.5 (2) | C84—C79—C80 | 118.6 (2) |
C28—C27—H27 | 119.2 | C84—C79—N7 | 123.3 (2) |
C26—C27—H27 | 119.2 | C80—C79—N7 | 118.13 (19) |
C27—C28—C29 | 118.9 (2) | C81—C80—C79 | 120.9 (2) |
C27—C28—H28 | 120.6 | C81—C80—H80 | 119.5 |
C29—C28—H28 | 120.6 | C79—C80—H80 | 119.5 |
C30—C29—C28 | 120.2 (3) | C80—C81—C82 | 120.5 (2) |
C30—C29—H29 | 119.9 | C80—C81—H81 | 119.8 |
C28—C29—H29 | 119.9 | C82—C81—H81 | 119.8 |
C29—C30—C25 | 121.1 (2) | C83—C82—C81 | 118.5 (2) |
C29—C30—H30 | 119.4 | C83—C82—H82 | 120.7 |
C25—C30—H30 | 119.4 | C81—C82—H82 | 120.7 |
C32—C31—C36 | 118.5 (2) | C82—C83—C84 | 122.0 (2) |
C32—C31—N3 | 122.63 (19) | C82—C83—H83 | 119.0 |
C36—C31—N3 | 118.83 (19) | C84—C83—H83 | 119.0 |
C33—C32—C31 | 119.9 (2) | C83—C84—C79 | 119.5 (2) |
C33—C32—H32 | 120.0 | C83—C84—H84 | 120.3 |
C31—C32—H32 | 120.0 | C79—C84—H84 | 120.3 |
C32—C33—C34 | 121.3 (2) | C86—C85—C90 | 118.2 (2) |
C32—C33—H33 | 119.3 | C86—C85—N8 | 123.5 (2) |
C34—C33—H33 | 119.3 | C90—C85—N8 | 118.24 (19) |
C33—C34—C35 | 118.8 (2) | C87—C86—C85 | 119.9 (2) |
C33—C34—H34 | 120.6 | C87—C86—H86 | 120.0 |
C35—C34—H34 | 120.6 | C85—C86—H86 | 120.0 |
C36—C35—C34 | 120.5 (2) | C86—C87—C88 | 121.7 (2) |
C36—C35—H35 | 119.8 | C86—C87—H87 | 119.1 |
C34—C35—H35 | 119.8 | C88—C87—H87 | 119.1 |
C35—C36—C31 | 120.9 (2) | C87—C88—C89 | 119.0 (2) |
C35—C36—H36 | 119.6 | C87—C88—H88 | 120.5 |
C31—C36—H36 | 119.6 | C89—C88—H88 | 120.5 |
C42—C37—N4 | 118.5 (2) | C90—C89—C88 | 120.0 (2) |
C42—C37—C38 | 118.3 (2) | C90—C89—H89 | 120.0 |
N4—C37—C38 | 123.3 (2) | C88—C89—H89 | 120.0 |
C39—C38—C37 | 119.9 (2) | C89—C90—C85 | 121.1 (2) |
C39—C38—H38 | 120.0 | C89—C90—H90 | 119.4 |
C37—C38—H38 | 120.0 | C85—C90—H90 | 119.4 |
C40—C39—C38 | 121.4 (2) | C92—C91—C96 | 118.9 (2) |
C40—C39—H39 | 119.3 | C92—C91—N8 | 116.6 (2) |
C38—C39—H39 | 119.3 | C96—C91—N8 | 124.5 (2) |
C39—C40—C41 | 118.8 (2) | C93—C92—C91 | 120.4 (2) |
C39—C40—H40 | 120.6 | C93—C92—H92 | 119.8 |
C41—C40—H40 | 120.6 | C91—C92—H92 | 119.8 |
C42—C41—C40 | 120.3 (2) | C92—C93—C94 | 120.9 (2) |
C42—C41—H41 | 119.9 | C92—C93—H93 | 119.6 |
C40—C41—H41 | 119.9 | C94—C93—H93 | 119.6 |
C41—C42—C37 | 121.3 (2) | C95—C94—C93 | 118.5 (2) |
C41—C42—H42 | 119.3 | C95—C94—H94 | 120.7 |
C37—C42—H42 | 119.3 | C93—C94—H94 | 120.7 |
C48—C43—C44 | 118.4 (2) | C94—C95—C96 | 121.8 (2) |
C48—C43—N4 | 122.49 (19) | C94—C95—H95 | 119.1 |
C44—C43—N4 | 119.1 (2) | C96—C95—H95 | 119.1 |
C45—C44—C43 | 120.7 (2) | C95—C96—C91 | 119.5 (2) |
C45—C44—H44 | 119.7 | C95—C96—H96 | 120.2 |
C43—C44—H44 | 119.6 | C91—C96—H96 | 120.2 |