Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806000651/fl6206sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806000651/fl6206Isup2.hkl |
CCDC reference: 298441
Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
C82F36·2.5C6H6 | Z = 2 |
Mr = 1864.09 | F(000) = 1842 |
Triclinic, P1 | Dx = 1.883 Mg m−3 |
a = 12.3839 (17) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.7864 (18) Å | Cell parameters from 999 reflections |
c = 22.274 (3) Å | θ = 1.7–26.4° |
α = 89.374 (2)° | µ = 0.18 mm−1 |
β = 82.468 (2)° | T = 100 K |
γ = 70.221 (2)° | Roughly cubic, orange |
V = 3288.1 (8) Å3 | 0.23 × 0.20 × 0.15 mm |
Bruker SMART 1K CCD diffractometer | 13271 independent reflections |
Radiation source: fine-focus sealed tube | 9305 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.032 |
φ and ω scans | θmax = 26.4°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −15→15 |
Tmin = 0.960, Tmax = 0.973 | k = −15→15 |
27678 measured reflections | l = −27→27 |
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)] = 0.047 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.130 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0675P)2 + 1.8907P] where P = (Fo2 + 2Fc2)/3 |
13271 reflections | (Δ/σ)max < 0.001 |
1198 parameters | Δρmax = 0.46 e Å−3 |
0 restraints | Δρmin = −0.33 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. The structure was solved using direct methods and refined (on F2, using all data) by a full-matrix weighted least-squares process. All non-hydrogen atoms were refined by using anisotropic displacement parameters. |
x | y | z | Uiso*/Ueq | ||
F711 | −0.71338 (13) | 1.24829 (13) | 0.34503 (7) | 0.0277 (4) | |
F712 | −0.64414 (13) | 1.24826 (15) | 0.42860 (7) | 0.0324 (4) | |
F713 | −0.69111 (13) | 1.39661 (13) | 0.37751 (8) | 0.0307 (4) | |
F721 | −0.30895 (14) | 1.13621 (15) | 0.50825 (7) | 0.0306 (4) | |
F722 | −0.47641 (14) | 1.14404 (15) | 0.48932 (7) | 0.0334 (4) | |
F723 | −0.34029 (17) | 0.98702 (14) | 0.48716 (8) | 0.0397 (5) | |
F731 | −0.33029 (14) | 0.82418 (14) | 0.41714 (7) | 0.0313 (4) | |
F732 | −0.49337 (13) | 0.90629 (14) | 0.38571 (8) | 0.0304 (4) | |
F733 | −0.36627 (18) | 0.77019 (15) | 0.33434 (8) | 0.0434 (5) | |
F741 | −0.17787 (16) | 0.63862 (13) | 0.26604 (8) | 0.0348 (4) | |
F742 | −0.15393 (15) | 0.63343 (13) | 0.16979 (7) | 0.0295 (4) | |
F743 | −0.32467 (14) | 0.70465 (13) | 0.21717 (8) | 0.0328 (4) | |
F751 | −0.23405 (14) | 0.85998 (13) | 0.00523 (7) | 0.0272 (4) | |
F752 | −0.26578 (15) | 0.76438 (13) | 0.08121 (8) | 0.0317 (4) | |
F753 | −0.40207 (13) | 0.90604 (15) | 0.05807 (8) | 0.0338 (4) | |
F761 | −0.61168 (13) | 1.19238 (14) | 0.10005 (7) | 0.0288 (4) | |
F762 | −0.51819 (16) | 1.28038 (15) | 0.04481 (8) | 0.0388 (5) | |
F763 | −0.47187 (14) | 1.10512 (15) | 0.03177 (8) | 0.0342 (4) | |
F771 | −0.36155 (14) | 1.54427 (13) | 0.08396 (8) | 0.0304 (4) | |
F772 | −0.47223 (14) | 1.45904 (14) | 0.06034 (8) | 0.0339 (4) | |
F773 | −0.30041 (16) | 1.41459 (14) | 0.01420 (8) | 0.0401 (5) | |
F781 | −0.11745 (15) | 1.45381 (14) | 0.04484 (9) | 0.0435 (5) | |
F782 | 0.06096 (16) | 1.38204 (16) | 0.05514 (8) | 0.0391 (5) | |
F783 | −0.00991 (16) | 1.30751 (14) | −0.00718 (7) | 0.0321 (4) | |
F791 | 0.08961 (15) | 1.43554 (15) | 0.24240 (9) | 0.0412 (5) | |
F792 | 0.15413 (15) | 1.37459 (14) | 0.15189 (7) | 0.0325 (4) | |
F793 | 0.23451 (14) | 1.28463 (14) | 0.22467 (8) | 0.0350 (4) | |
F801 | −0.14588 (15) | 1.52117 (12) | 0.36843 (7) | 0.0290 (4) | |
F802 | −0.08269 (15) | 1.38300 (13) | 0.42501 (7) | 0.0287 (4) | |
F803 | 0.03217 (14) | 1.41470 (15) | 0.35311 (8) | 0.0359 (4) | |
F811 | 0.38859 (12) | 0.91529 (13) | 0.16434 (7) | 0.0250 (4) | |
F812 | 0.33607 (13) | 1.00361 (13) | 0.08445 (7) | 0.0252 (4) | |
F813 | 0.34505 (13) | 0.83276 (12) | 0.09171 (7) | 0.0244 (4) | |
F821 | 0.24104 (13) | 1.05194 (13) | 0.35693 (7) | 0.0262 (4) | |
F822 | 0.25337 (13) | 0.88007 (12) | 0.35909 (7) | 0.0238 (4) | |
F823 | 0.34508 (12) | 0.93743 (13) | 0.28452 (7) | 0.0250 (4) | |
C1 | −0.3307 (2) | 0.9417 (2) | 0.33289 (12) | 0.0171 (5) | |
C2 | −0.1988 (2) | 0.8991 (2) | 0.32432 (11) | 0.0152 (5) | |
C3 | −0.1415 (2) | 0.8320 (2) | 0.27430 (11) | 0.0152 (5) | |
C4 | −0.1986 (2) | 0.8122 (2) | 0.21896 (11) | 0.0159 (5) | |
C5 | −0.3104 (2) | 0.9113 (2) | 0.21606 (11) | 0.0154 (5) | |
C6 | −0.3732 (2) | 0.9608 (2) | 0.27069 (11) | 0.0160 (5) | |
C7 | −0.4605 (2) | 1.0657 (2) | 0.27320 (11) | 0.0161 (5) | |
C8 | −0.4655 (2) | 1.1238 (2) | 0.33011 (11) | 0.0168 (5) | |
C9 | −0.3846 (2) | 1.0601 (2) | 0.36236 (11) | 0.0161 (5) | |
C10 | −0.3280 (2) | 1.1074 (2) | 0.40617 (11) | 0.0165 (5) | |
C11 | −0.1963 (2) | 1.0583 (2) | 0.38844 (11) | 0.0156 (5) | |
C12 | −0.1382 (2) | 0.9566 (2) | 0.35575 (11) | 0.0153 (5) | |
C13 | −0.0195 (2) | 0.9374 (2) | 0.33444 (11) | 0.0145 (5) | |
C14 | 0.0411 (2) | 0.8609 (2) | 0.28469 (11) | 0.0151 (5) | |
C15 | −0.0209 (2) | 0.81183 (19) | 0.25467 (12) | 0.0158 (5) | |
C16 | 0.0020 (2) | 0.79940 (19) | 0.19036 (12) | 0.0151 (5) | |
C17 | −0.1053 (2) | 0.81443 (19) | 0.16766 (11) | 0.0150 (5) | |
C18 | −0.1281 (2) | 0.8700 (2) | 0.11614 (11) | 0.0151 (5) | |
C19 | −0.2500 (2) | 0.9381 (2) | 0.10357 (11) | 0.0161 (5) | |
C20 | −0.3340 (2) | 0.9710 (2) | 0.16187 (11) | 0.0155 (5) | |
C21 | −0.4214 (2) | 1.0750 (2) | 0.16480 (11) | 0.0152 (5) | |
C22 | −0.4854 (2) | 1.1218 (2) | 0.22067 (12) | 0.0161 (5) | |
C23 | −0.5157 (2) | 1.2428 (2) | 0.22168 (12) | 0.0159 (5) | |
C24 | −0.5242 (2) | 1.3008 (2) | 0.27442 (12) | 0.0175 (5) | |
C25 | −0.5220 (2) | 1.2496 (2) | 0.33724 (12) | 0.0177 (5) | |
C26 | −0.4389 (2) | 1.2957 (2) | 0.36438 (11) | 0.0168 (5) | |
C27 | −0.3507 (2) | 1.2311 (2) | 0.39378 (11) | 0.0159 (5) | |
C28 | −0.2437 (2) | 1.2510 (2) | 0.38813 (11) | 0.0154 (5) | |
C29 | −0.1490 (2) | 1.1437 (2) | 0.38463 (11) | 0.0157 (5) | |
C30 | −0.0382 (2) | 1.1309 (2) | 0.35261 (11) | 0.0162 (5) | |
C31 | 0.0296 (2) | 1.0224 (2) | 0.33463 (11) | 0.0149 (5) | |
C32 | 0.1400 (2) | 0.9923 (2) | 0.28899 (11) | 0.0148 (5) | |
C33 | 0.1312 (2) | 0.89520 (19) | 0.25292 (12) | 0.0146 (5) | |
C34 | 0.1532 (2) | 0.88383 (19) | 0.19151 (12) | 0.0147 (5) | |
C35 | 0.0858 (2) | 0.8366 (2) | 0.15911 (11) | 0.0155 (5) | |
C36 | 0.0607 (2) | 0.8966 (2) | 0.10514 (11) | 0.0159 (5) | |
C37 | −0.0460 (2) | 0.9140 (2) | 0.08500 (11) | 0.0156 (5) | |
C38 | −0.1080 (2) | 1.0199 (2) | 0.06317 (11) | 0.0151 (5) | |
C39 | −0.2292 (2) | 1.0444 (2) | 0.07731 (11) | 0.0150 (5) | |
C40 | −0.3003 (2) | 1.1531 (2) | 0.09059 (11) | 0.0161 (5) | |
C41 | −0.4233 (2) | 1.1709 (2) | 0.12083 (12) | 0.0167 (5) | |
C42 | −0.4667 (2) | 1.2710 (2) | 0.16524 (11) | 0.0167 (5) | |
C43 | −0.4214 (2) | 1.3545 (2) | 0.16333 (11) | 0.0163 (5) | |
C44 | −0.4227 (2) | 1.4104 (2) | 0.21804 (12) | 0.0161 (5) | |
C45 | −0.4738 (2) | 1.3851 (2) | 0.27287 (12) | 0.0171 (5) | |
C46 | −0.4209 (2) | 1.3822 (2) | 0.32770 (12) | 0.0170 (5) | |
C47 | −0.3185 (2) | 1.4039 (2) | 0.32438 (12) | 0.0169 (5) | |
C48 | −0.2287 (2) | 1.3383 (2) | 0.35656 (11) | 0.0158 (5) | |
C49 | −0.1112 (2) | 1.3406 (2) | 0.32695 (12) | 0.0166 (5) | |
C50 | −0.0195 (2) | 1.2247 (2) | 0.31869 (11) | 0.0147 (5) | |
C51 | 0.0588 (2) | 1.2020 (2) | 0.26773 (11) | 0.0150 (5) | |
C52 | 0.1304 (2) | 1.0886 (2) | 0.24779 (11) | 0.0146 (5) | |
C53 | 0.1529 (2) | 1.0780 (2) | 0.18699 (12) | 0.0145 (5) | |
C54 | 0.1896 (2) | 0.9687 (2) | 0.15115 (11) | 0.0149 (5) | |
C55 | 0.1105 (2) | 0.9827 (2) | 0.10154 (11) | 0.0147 (5) | |
C56 | 0.0501 (2) | 1.0853 (2) | 0.08215 (11) | 0.0148 (5) | |
C57 | −0.0607 (2) | 1.1045 (2) | 0.06274 (11) | 0.0154 (5) | |
C58 | −0.1337 (2) | 1.2162 (2) | 0.07596 (11) | 0.0148 (5) | |
C59 | −0.2522 (2) | 1.2415 (2) | 0.08942 (11) | 0.0157 (5) | |
C60 | −0.3206 (2) | 1.3575 (2) | 0.11682 (12) | 0.0177 (5) | |
C61 | −0.2465 (2) | 1.3923 (2) | 0.15887 (11) | 0.0151 (5) | |
C62 | −0.3150 (2) | 1.43197 (19) | 0.21518 (12) | 0.0154 (5) | |
C63 | −0.2638 (2) | 1.42936 (19) | 0.26722 (12) | 0.0159 (5) | |
C64 | −0.1416 (2) | 1.3855 (2) | 0.26395 (11) | 0.0149 (5) | |
C65 | −0.0738 (2) | 1.34743 (19) | 0.20907 (12) | 0.0157 (5) | |
C66 | 0.0520 (2) | 1.2744 (2) | 0.21143 (11) | 0.0158 (5) | |
C67 | 0.0948 (2) | 1.1848 (2) | 0.16115 (12) | 0.0154 (5) | |
C68 | 0.0474 (2) | 1.1891 (2) | 0.11019 (11) | 0.0154 (5) | |
C69 | −0.0617 (2) | 1.2839 (2) | 0.09702 (11) | 0.0155 (5) | |
C70 | −0.1273 (2) | 1.35110 (19) | 0.15525 (11) | 0.0150 (5) | |
C71 | −0.6441 (2) | 1.2854 (2) | 0.37283 (12) | 0.0211 (6) | |
C72 | −0.3638 (2) | 1.0930 (2) | 0.47334 (12) | 0.0199 (6) | |
C73 | −0.3803 (2) | 0.8599 (2) | 0.36838 (12) | 0.0201 (6) | |
C74 | −0.2148 (2) | 0.6963 (2) | 0.21816 (12) | 0.0203 (6) | |
C75 | −0.2891 (2) | 0.8675 (2) | 0.06118 (12) | 0.0186 (6) | |
C76 | −0.5076 (2) | 1.1865 (2) | 0.07378 (12) | 0.0198 (6) | |
C77 | −0.3634 (2) | 1.4448 (2) | 0.06803 (13) | 0.0224 (6) | |
C78 | −0.0317 (2) | 1.3577 (2) | 0.04698 (12) | 0.0191 (6) | |
C79 | 0.1325 (2) | 1.3435 (2) | 0.20763 (12) | 0.0183 (5) | |
C80 | −0.0749 (2) | 1.4151 (2) | 0.36824 (12) | 0.0186 (6) | |
C81 | 0.3169 (2) | 0.9293 (2) | 0.12286 (12) | 0.0188 (6) | |
C82 | 0.2463 (2) | 0.9649 (2) | 0.32240 (12) | 0.0176 (5) | |
C83 | −0.5740 (3) | 1.6647 (2) | 0.20533 (17) | 0.0365 (8) | |
H83A | −0.5193 | 1.6925 | 0.1830 | 0.044* | |
C84 | −0.5852 (3) | 1.6662 (2) | 0.26738 (18) | 0.0398 (9) | |
H84A | −0.5385 | 1.6951 | 0.2881 | 0.048* | |
C85 | −0.6646 (3) | 1.6255 (3) | 0.29989 (17) | 0.0401 (8) | |
H85A | −0.6722 | 1.6261 | 0.3429 | 0.048* | |
C86 | −0.7329 (3) | 1.5837 (2) | 0.26950 (16) | 0.0350 (8) | |
H86A | −0.7878 | 1.5561 | 0.2917 | 0.042* | |
C87 | −0.7213 (3) | 1.5823 (2) | 0.20779 (16) | 0.0325 (7) | |
H87A | −0.7679 | 1.5533 | 0.1871 | 0.039* | |
C88 | −0.6421 (3) | 1.6230 (2) | 0.17525 (16) | 0.0322 (7) | |
H88A | −0.6344 | 1.6222 | 0.1322 | 0.039* | |
C89 | 0.0484 (5) | 0.6739 (3) | 0.42760 (19) | 0.0711 (15) | |
H89A | 0.0850 | 0.6106 | 0.4011 | 0.085* | |
C90 | 0.1045 (3) | 0.7455 (3) | 0.43702 (18) | 0.0547 (11) | |
H90A | 0.1804 | 0.7324 | 0.4165 | 0.066* | |
C91 | 0.0533 (3) | 0.8361 (3) | 0.47568 (16) | 0.0373 (8) | |
H91A | 0.0934 | 0.8857 | 0.4822 | 0.045* | |
C92 | −0.0559 (3) | 0.8549 (3) | 0.50489 (14) | 0.0331 (7) | |
H92A | −0.0918 | 0.9177 | 0.5318 | 0.040* | |
C93 | −0.1139 (3) | 0.7840 (3) | 0.49572 (17) | 0.0431 (9) | |
H93A | −0.1898 | 0.7974 | 0.5163 | 0.052* | |
C94 | −0.0628 (4) | 0.6938 (3) | 0.4570 (2) | 0.0605 (12) | |
H94A | −0.1033 | 0.6448 | 0.4501 | 0.073* | |
C95 | −0.5403 (4) | 1.5893 (4) | 0.4644 (2) | 0.0644 (12) | |
H95A | −0.5685 | 1.6515 | 0.4399 | 0.077* | |
C96 | −0.6142 (4) | 1.5369 (4) | 0.4912 (2) | 0.0640 (13) | |
H96A | −0.6931 | 1.5624 | 0.4847 | 0.077* | |
C97 | −0.5744 (4) | 1.4489 (4) | 0.52680 (19) | 0.0634 (12) | |
H97A | −0.6258 | 1.4138 | 0.5457 | 0.076* |
U11 | U22 | U33 | U12 | U13 | U23 | |
F711 | 0.0129 (8) | 0.0332 (9) | 0.0362 (10) | −0.0073 (7) | −0.0015 (7) | −0.0033 (7) |
F712 | 0.0175 (8) | 0.0481 (11) | 0.0242 (9) | −0.0038 (8) | 0.0029 (7) | 0.0058 (8) |
F713 | 0.0162 (8) | 0.0223 (9) | 0.0453 (11) | 0.0008 (7) | 0.0058 (7) | −0.0055 (7) |
F721 | 0.0306 (9) | 0.0463 (11) | 0.0186 (8) | −0.0171 (8) | −0.0054 (7) | 0.0012 (7) |
F722 | 0.0173 (8) | 0.0525 (12) | 0.0247 (9) | −0.0069 (8) | 0.0030 (7) | 0.0038 (8) |
F723 | 0.0573 (12) | 0.0243 (9) | 0.0298 (10) | −0.0082 (9) | 0.0054 (9) | 0.0090 (7) |
F731 | 0.0252 (9) | 0.0385 (10) | 0.0343 (10) | −0.0138 (8) | −0.0124 (7) | 0.0214 (8) |
F732 | 0.0153 (8) | 0.0386 (10) | 0.0394 (10) | −0.0118 (7) | −0.0050 (7) | 0.0172 (8) |
F733 | 0.0698 (14) | 0.0315 (10) | 0.0355 (10) | −0.0326 (10) | 0.0115 (9) | −0.0043 (8) |
F741 | 0.0561 (12) | 0.0222 (9) | 0.0341 (10) | −0.0196 (8) | −0.0185 (9) | 0.0123 (7) |
F742 | 0.0370 (10) | 0.0178 (8) | 0.0326 (9) | −0.0109 (7) | 0.0032 (8) | −0.0049 (7) |
F743 | 0.0207 (9) | 0.0227 (9) | 0.0575 (12) | −0.0110 (7) | −0.0045 (8) | 0.0007 (8) |
F751 | 0.0317 (9) | 0.0319 (9) | 0.0198 (8) | −0.0143 (8) | −0.0005 (7) | −0.0047 (7) |
F752 | 0.0453 (11) | 0.0223 (9) | 0.0361 (10) | −0.0182 (8) | −0.0186 (8) | 0.0065 (7) |
F753 | 0.0164 (8) | 0.0434 (11) | 0.0418 (11) | −0.0077 (8) | −0.0103 (7) | −0.0126 (8) |
F761 | 0.0126 (8) | 0.0408 (10) | 0.0334 (9) | −0.0080 (7) | −0.0071 (7) | 0.0011 (8) |
F762 | 0.0434 (11) | 0.0389 (10) | 0.0443 (11) | −0.0193 (9) | −0.0293 (9) | 0.0219 (9) |
F763 | 0.0269 (9) | 0.0434 (11) | 0.0275 (9) | −0.0024 (8) | −0.0121 (7) | −0.0095 (8) |
F771 | 0.0309 (9) | 0.0157 (8) | 0.0431 (10) | −0.0030 (7) | −0.0145 (8) | 0.0110 (7) |
F772 | 0.0267 (9) | 0.0324 (10) | 0.0447 (11) | −0.0069 (8) | −0.0222 (8) | 0.0168 (8) |
F773 | 0.0477 (11) | 0.0297 (10) | 0.0246 (9) | 0.0075 (8) | 0.0028 (8) | 0.0121 (7) |
F781 | 0.0355 (10) | 0.0234 (9) | 0.0496 (12) | 0.0109 (8) | 0.0131 (9) | 0.0208 (8) |
F782 | 0.0431 (11) | 0.0517 (12) | 0.0406 (11) | −0.0360 (10) | −0.0172 (9) | 0.0240 (9) |
F783 | 0.0478 (11) | 0.0306 (9) | 0.0205 (9) | −0.0190 (8) | 0.0013 (8) | 0.0030 (7) |
F791 | 0.0331 (10) | 0.0303 (10) | 0.0624 (13) | −0.0208 (8) | 0.0154 (9) | −0.0227 (9) |
F792 | 0.0401 (10) | 0.0393 (10) | 0.0301 (9) | −0.0280 (9) | −0.0087 (8) | 0.0117 (8) |
F793 | 0.0178 (8) | 0.0360 (10) | 0.0573 (12) | −0.0125 (8) | −0.0193 (8) | 0.0183 (9) |
F801 | 0.0376 (10) | 0.0119 (8) | 0.0346 (9) | −0.0012 (7) | −0.0143 (8) | −0.0019 (7) |
F802 | 0.0381 (10) | 0.0269 (9) | 0.0247 (9) | −0.0122 (8) | −0.0142 (7) | 0.0036 (7) |
F803 | 0.0213 (9) | 0.0392 (10) | 0.0504 (11) | −0.0154 (8) | −0.0003 (8) | −0.0153 (9) |
F811 | 0.0119 (8) | 0.0291 (9) | 0.0305 (9) | −0.0016 (7) | −0.0056 (6) | 0.0013 (7) |
F812 | 0.0158 (8) | 0.0228 (8) | 0.0336 (9) | −0.0047 (7) | 0.0025 (7) | 0.0074 (7) |
F813 | 0.0160 (8) | 0.0177 (8) | 0.0325 (9) | 0.0010 (6) | 0.0030 (7) | −0.0048 (7) |
F821 | 0.0216 (8) | 0.0210 (8) | 0.0360 (10) | −0.0032 (7) | −0.0142 (7) | −0.0025 (7) |
F822 | 0.0196 (8) | 0.0209 (8) | 0.0302 (9) | −0.0034 (7) | −0.0114 (7) | 0.0105 (7) |
F823 | 0.0098 (7) | 0.0299 (9) | 0.0318 (9) | −0.0017 (7) | −0.0044 (6) | 0.0038 (7) |
C1 | 0.0140 (13) | 0.0170 (13) | 0.0197 (14) | −0.0046 (11) | −0.0020 (10) | 0.0025 (10) |
C2 | 0.0121 (12) | 0.0167 (13) | 0.0159 (13) | −0.0038 (10) | −0.0021 (10) | 0.0063 (10) |
C3 | 0.0156 (13) | 0.0100 (12) | 0.0196 (13) | −0.0035 (10) | −0.0040 (10) | 0.0057 (10) |
C4 | 0.0150 (13) | 0.0132 (12) | 0.0197 (13) | −0.0043 (10) | −0.0041 (10) | 0.0023 (10) |
C5 | 0.0124 (12) | 0.0142 (12) | 0.0207 (14) | −0.0053 (10) | −0.0044 (10) | 0.0024 (10) |
C6 | 0.0120 (12) | 0.0180 (13) | 0.0198 (13) | −0.0072 (10) | −0.0026 (10) | 0.0028 (10) |
C7 | 0.0083 (12) | 0.0185 (13) | 0.0210 (14) | −0.0048 (10) | −0.0001 (10) | 0.0008 (10) |
C8 | 0.0090 (12) | 0.0213 (14) | 0.0190 (13) | −0.0053 (10) | 0.0019 (10) | 0.0022 (11) |
C9 | 0.0112 (12) | 0.0182 (13) | 0.0181 (13) | −0.0055 (10) | 0.0023 (10) | 0.0010 (10) |
C10 | 0.0136 (13) | 0.0163 (13) | 0.0186 (13) | −0.0038 (10) | −0.0016 (10) | 0.0004 (10) |
C11 | 0.0142 (13) | 0.0165 (13) | 0.0151 (13) | −0.0030 (10) | −0.0042 (10) | 0.0034 (10) |
C12 | 0.0147 (13) | 0.0158 (13) | 0.0147 (13) | −0.0035 (10) | −0.0044 (10) | 0.0070 (10) |
C13 | 0.0138 (12) | 0.0140 (12) | 0.0153 (13) | −0.0020 (10) | −0.0079 (10) | 0.0054 (10) |
C14 | 0.0111 (12) | 0.0090 (12) | 0.0214 (14) | 0.0027 (10) | −0.0052 (10) | 0.0040 (10) |
C15 | 0.0154 (13) | 0.0073 (11) | 0.0227 (14) | −0.0004 (10) | −0.0054 (10) | 0.0046 (10) |
C16 | 0.0127 (12) | 0.0052 (11) | 0.0238 (14) | 0.0020 (10) | −0.0042 (10) | 0.0006 (10) |
C17 | 0.0136 (12) | 0.0066 (11) | 0.0232 (14) | −0.0014 (10) | −0.0027 (10) | −0.0014 (10) |
C18 | 0.0130 (12) | 0.0099 (12) | 0.0205 (13) | −0.0008 (10) | −0.0036 (10) | −0.0033 (10) |
C19 | 0.0112 (12) | 0.0173 (13) | 0.0172 (13) | −0.0011 (10) | −0.0031 (10) | 0.0010 (10) |
C20 | 0.0123 (12) | 0.0181 (13) | 0.0175 (13) | −0.0060 (10) | −0.0047 (10) | 0.0003 (10) |
C21 | 0.0112 (12) | 0.0184 (13) | 0.0186 (13) | −0.0068 (10) | −0.0062 (10) | 0.0017 (10) |
C22 | 0.0059 (11) | 0.0204 (13) | 0.0222 (14) | −0.0038 (10) | −0.0046 (10) | 0.0024 (11) |
C23 | 0.0040 (11) | 0.0170 (13) | 0.0230 (14) | 0.0017 (10) | −0.0033 (10) | 0.0030 (10) |
C24 | 0.0049 (12) | 0.0178 (13) | 0.0243 (14) | 0.0031 (10) | −0.0016 (10) | 0.0022 (11) |
C25 | 0.0119 (12) | 0.0182 (13) | 0.0200 (14) | −0.0015 (10) | −0.0009 (10) | 0.0004 (10) |
C26 | 0.0115 (12) | 0.0176 (13) | 0.0174 (13) | −0.0009 (10) | 0.0015 (10) | −0.0030 (10) |
C27 | 0.0153 (13) | 0.0164 (13) | 0.0139 (13) | −0.0037 (10) | 0.0011 (10) | −0.0031 (10) |
C28 | 0.0128 (12) | 0.0157 (13) | 0.0148 (13) | −0.0009 (10) | −0.0022 (10) | −0.0021 (10) |
C29 | 0.0146 (13) | 0.0170 (13) | 0.0141 (13) | −0.0022 (10) | −0.0051 (10) | 0.0010 (10) |
C30 | 0.0137 (13) | 0.0176 (13) | 0.0172 (13) | −0.0039 (10) | −0.0059 (10) | 0.0008 (10) |
C31 | 0.0111 (12) | 0.0143 (12) | 0.0179 (13) | −0.0012 (10) | −0.0057 (10) | 0.0027 (10) |
C32 | 0.0092 (12) | 0.0129 (12) | 0.0210 (13) | −0.0014 (10) | −0.0042 (10) | 0.0030 (10) |
C33 | 0.0065 (11) | 0.0083 (12) | 0.0252 (14) | 0.0039 (9) | −0.0060 (10) | 0.0022 (10) |
C34 | 0.0062 (11) | 0.0092 (12) | 0.0242 (14) | 0.0032 (9) | −0.0017 (10) | 0.0017 (10) |
C35 | 0.0110 (12) | 0.0094 (12) | 0.0210 (13) | 0.0031 (10) | −0.0015 (10) | −0.0010 (10) |
C36 | 0.0109 (12) | 0.0137 (13) | 0.0186 (13) | 0.0011 (10) | −0.0004 (10) | −0.0023 (10) |
C37 | 0.0142 (12) | 0.0119 (12) | 0.0157 (13) | 0.0016 (10) | −0.0011 (10) | −0.0028 (10) |
C38 | 0.0154 (13) | 0.0162 (13) | 0.0123 (12) | −0.0032 (10) | −0.0025 (10) | 0.0000 (10) |
C39 | 0.0130 (12) | 0.0174 (13) | 0.0141 (13) | −0.0032 (10) | −0.0047 (10) | 0.0026 (10) |
C40 | 0.0139 (12) | 0.0184 (13) | 0.0147 (13) | −0.0025 (10) | −0.0062 (10) | 0.0040 (10) |
C41 | 0.0116 (12) | 0.0157 (13) | 0.0210 (14) | −0.0014 (10) | −0.0048 (10) | 0.0026 (10) |
C42 | 0.0102 (12) | 0.0173 (13) | 0.0197 (13) | 0.0016 (10) | −0.0088 (10) | 0.0030 (10) |
C43 | 0.0093 (12) | 0.0143 (12) | 0.0208 (14) | 0.0031 (10) | −0.0060 (10) | 0.0062 (10) |
C44 | 0.0095 (12) | 0.0083 (12) | 0.0254 (14) | 0.0044 (10) | −0.0048 (10) | 0.0026 (10) |
C45 | 0.0068 (12) | 0.0122 (12) | 0.0252 (14) | 0.0062 (10) | −0.0031 (10) | −0.0010 (10) |
C46 | 0.0089 (12) | 0.0131 (13) | 0.0228 (14) | 0.0033 (10) | 0.0007 (10) | −0.0044 (10) |
C47 | 0.0140 (13) | 0.0112 (12) | 0.0219 (14) | 0.0003 (10) | −0.0020 (10) | −0.0026 (10) |
C48 | 0.0130 (12) | 0.0141 (13) | 0.0171 (13) | −0.0004 (10) | −0.0028 (10) | −0.0038 (10) |
C49 | 0.0139 (13) | 0.0104 (12) | 0.0233 (14) | −0.0015 (10) | −0.0024 (10) | 0.0002 (10) |
C50 | 0.0118 (12) | 0.0121 (12) | 0.0196 (13) | −0.0023 (10) | −0.0051 (10) | 0.0000 (10) |
C51 | 0.0104 (12) | 0.0126 (12) | 0.0207 (13) | −0.0010 (10) | −0.0055 (10) | 0.0014 (10) |
C52 | 0.0059 (11) | 0.0143 (12) | 0.0233 (14) | −0.0016 (10) | −0.0065 (10) | 0.0021 (10) |
C53 | 0.0059 (11) | 0.0128 (12) | 0.0247 (14) | −0.0024 (10) | −0.0043 (10) | 0.0030 (10) |
C54 | 0.0090 (12) | 0.0123 (12) | 0.0203 (13) | 0.0005 (10) | −0.0021 (10) | 0.0005 (10) |
C55 | 0.0088 (12) | 0.0149 (13) | 0.0176 (13) | −0.0014 (10) | 0.0007 (10) | −0.0001 (10) |
C56 | 0.0125 (12) | 0.0156 (13) | 0.0143 (13) | −0.0030 (10) | 0.0010 (10) | 0.0000 (10) |
C57 | 0.0119 (12) | 0.0178 (13) | 0.0127 (12) | −0.0007 (10) | 0.0000 (9) | 0.0022 (10) |
C58 | 0.0155 (13) | 0.0141 (12) | 0.0134 (12) | −0.0037 (10) | −0.0012 (10) | 0.0046 (10) |
C59 | 0.0143 (13) | 0.0161 (13) | 0.0146 (13) | −0.0013 (10) | −0.0050 (10) | 0.0036 (10) |
C60 | 0.0131 (13) | 0.0148 (13) | 0.0225 (14) | 0.0000 (10) | −0.0069 (10) | 0.0040 (10) |
C61 | 0.0151 (13) | 0.0096 (12) | 0.0197 (13) | −0.0026 (10) | −0.0035 (10) | 0.0063 (10) |
C62 | 0.0114 (12) | 0.0069 (11) | 0.0236 (14) | 0.0022 (10) | −0.0021 (10) | 0.0039 (10) |
C63 | 0.0147 (13) | 0.0067 (11) | 0.0239 (14) | −0.0011 (10) | −0.0008 (10) | −0.0012 (10) |
C64 | 0.0142 (12) | 0.0086 (12) | 0.0219 (14) | −0.0031 (10) | −0.0053 (10) | 0.0001 (10) |
C65 | 0.0133 (12) | 0.0077 (12) | 0.0245 (14) | −0.0015 (10) | −0.0028 (10) | 0.0032 (10) |
C66 | 0.0130 (13) | 0.0128 (12) | 0.0203 (13) | −0.0025 (10) | −0.0032 (10) | 0.0016 (10) |
C67 | 0.0076 (12) | 0.0130 (12) | 0.0237 (14) | −0.0021 (10) | 0.0013 (10) | 0.0020 (10) |
C68 | 0.0109 (12) | 0.0127 (12) | 0.0205 (13) | −0.0028 (10) | 0.0012 (10) | 0.0036 (10) |
C69 | 0.0115 (12) | 0.0142 (13) | 0.0188 (13) | −0.0013 (10) | −0.0031 (10) | 0.0038 (10) |
C70 | 0.0158 (13) | 0.0077 (12) | 0.0207 (13) | −0.0030 (10) | −0.0024 (10) | 0.0036 (10) |
C71 | 0.0132 (13) | 0.0213 (14) | 0.0249 (15) | −0.0016 (11) | 0.0001 (11) | −0.0025 (11) |
C72 | 0.0169 (14) | 0.0186 (14) | 0.0218 (14) | −0.0035 (11) | −0.0011 (11) | 0.0021 (11) |
C73 | 0.0193 (14) | 0.0215 (14) | 0.0203 (14) | −0.0082 (11) | −0.0025 (11) | 0.0024 (11) |
C74 | 0.0210 (14) | 0.0197 (14) | 0.0215 (14) | −0.0083 (11) | −0.0038 (11) | 0.0011 (11) |
C75 | 0.0156 (13) | 0.0192 (14) | 0.0211 (14) | −0.0051 (11) | −0.0050 (11) | 0.0028 (11) |
C76 | 0.0129 (13) | 0.0208 (14) | 0.0265 (15) | −0.0050 (11) | −0.0078 (11) | 0.0036 (11) |
C77 | 0.0194 (14) | 0.0188 (14) | 0.0248 (15) | −0.0006 (11) | −0.0053 (11) | 0.0074 (11) |
C78 | 0.0163 (13) | 0.0159 (13) | 0.0234 (15) | −0.0030 (11) | −0.0035 (11) | 0.0044 (11) |
C79 | 0.0120 (12) | 0.0177 (13) | 0.0239 (14) | −0.0029 (10) | −0.0034 (10) | 0.0005 (11) |
C80 | 0.0166 (13) | 0.0137 (13) | 0.0243 (15) | −0.0035 (11) | −0.0031 (11) | −0.0003 (11) |
C81 | 0.0132 (13) | 0.0157 (13) | 0.0248 (14) | −0.0017 (11) | −0.0019 (11) | 0.0011 (11) |
C82 | 0.0141 (13) | 0.0135 (13) | 0.0240 (14) | −0.0028 (10) | −0.0040 (10) | 0.0017 (10) |
C83 | 0.0162 (15) | 0.0156 (15) | 0.073 (3) | 0.0002 (12) | −0.0042 (15) | 0.0076 (15) |
C84 | 0.0195 (16) | 0.0172 (15) | 0.077 (3) | 0.0039 (13) | −0.0123 (16) | −0.0133 (16) |
C85 | 0.0326 (18) | 0.0263 (17) | 0.048 (2) | 0.0076 (14) | −0.0038 (15) | −0.0094 (15) |
C86 | 0.0187 (15) | 0.0209 (15) | 0.059 (2) | 0.0002 (12) | −0.0007 (14) | 0.0008 (14) |
C87 | 0.0200 (15) | 0.0165 (15) | 0.059 (2) | −0.0012 (12) | −0.0117 (14) | 0.0041 (14) |
C88 | 0.0223 (16) | 0.0144 (14) | 0.050 (2) | 0.0055 (12) | −0.0047 (14) | 0.0042 (13) |
C89 | 0.119 (5) | 0.035 (2) | 0.041 (2) | −0.006 (3) | 0.000 (3) | −0.0025 (18) |
C90 | 0.036 (2) | 0.042 (2) | 0.063 (3) | 0.0072 (18) | 0.0169 (18) | 0.024 (2) |
C91 | 0.0310 (18) | 0.0386 (19) | 0.049 (2) | −0.0162 (15) | −0.0196 (16) | 0.0195 (16) |
C92 | 0.0389 (19) | 0.0281 (17) | 0.0267 (16) | −0.0035 (14) | −0.0063 (14) | 0.0023 (13) |
C93 | 0.0254 (17) | 0.047 (2) | 0.061 (2) | −0.0165 (16) | −0.0139 (16) | 0.0259 (19) |
C94 | 0.092 (4) | 0.045 (2) | 0.069 (3) | −0.042 (2) | −0.048 (3) | 0.016 (2) |
C95 | 0.066 (3) | 0.058 (3) | 0.053 (3) | 0.004 (2) | −0.015 (2) | −0.017 (2) |
C96 | 0.038 (2) | 0.081 (3) | 0.055 (3) | 0.007 (2) | −0.013 (2) | −0.030 (2) |
C97 | 0.060 (3) | 0.074 (3) | 0.049 (3) | −0.015 (2) | 0.002 (2) | −0.029 (2) |
F711—C71 | 1.329 (3) | C26—C46 | 1.428 (4) |
F712—C71 | 1.325 (3) | C27—C28 | 1.420 (3) |
F713—C71 | 1.341 (3) | C28—C48 | 1.366 (4) |
F721—C72 | 1.331 (3) | C28—C29 | 1.468 (3) |
F722—C72 | 1.326 (3) | C29—C30 | 1.418 (4) |
F723—C72 | 1.328 (3) | C30—C31 | 1.388 (4) |
F731—C73 | 1.321 (3) | C30—C50 | 1.479 (3) |
F732—C73 | 1.328 (3) | C31—C32 | 1.529 (3) |
F733—C73 | 1.331 (3) | C32—C52 | 1.510 (3) |
F741—C74 | 1.331 (3) | C32—C33 | 1.528 (3) |
F742—C74 | 1.331 (3) | C32—C82 | 1.533 (3) |
F743—C74 | 1.332 (3) | C33—C34 | 1.359 (4) |
F751—C75 | 1.328 (3) | C34—C35 | 1.446 (4) |
F752—C75 | 1.336 (3) | C34—C54 | 1.547 (3) |
F753—C75 | 1.328 (3) | C35—C36 | 1.430 (3) |
F761—C76 | 1.322 (3) | C36—C37 | 1.398 (3) |
F762—C76 | 1.331 (3) | C36—C55 | 1.429 (3) |
F763—C76 | 1.325 (3) | C37—C38 | 1.428 (3) |
F771—C77 | 1.332 (3) | C38—C57 | 1.393 (4) |
F772—C77 | 1.332 (3) | C38—C39 | 1.418 (3) |
F773—C77 | 1.325 (3) | C39—C40 | 1.381 (4) |
F781—C78 | 1.330 (3) | C40—C59 | 1.444 (4) |
F782—C78 | 1.320 (3) | C40—C41 | 1.525 (3) |
F783—C78 | 1.325 (3) | C41—C42 | 1.526 (4) |
F791—C79 | 1.325 (3) | C41—C76 | 1.539 (3) |
F792—C79 | 1.321 (3) | C42—C43 | 1.362 (4) |
F793—C79 | 1.335 (3) | C43—C44 | 1.415 (4) |
F801—C80 | 1.343 (3) | C43—C60 | 1.525 (4) |
F802—C80 | 1.327 (3) | C44—C45 | 1.387 (4) |
F803—C80 | 1.323 (3) | C44—C62 | 1.445 (4) |
F811—C81 | 1.333 (3) | C45—C46 | 1.454 (4) |
F812—C81 | 1.332 (3) | C46—C47 | 1.380 (4) |
F813—C81 | 1.338 (3) | C47—C48 | 1.421 (3) |
F821—C82 | 1.338 (3) | C47—C63 | 1.449 (4) |
F822—C82 | 1.337 (3) | C48—C49 | 1.526 (4) |
F823—C82 | 1.333 (3) | C49—C50 | 1.527 (3) |
C1—C2 | 1.523 (3) | C49—C80 | 1.540 (4) |
C1—C6 | 1.534 (4) | C49—C64 | 1.554 (3) |
C1—C73 | 1.544 (4) | C50—C51 | 1.357 (4) |
C1—C9 | 1.546 (4) | C51—C52 | 1.458 (3) |
C2—C3 | 1.372 (4) | C51—C66 | 1.545 (3) |
C2—C12 | 1.455 (4) | C52—C53 | 1.345 (4) |
C3—C15 | 1.434 (4) | C53—C67 | 1.463 (3) |
C3—C4 | 1.563 (4) | C53—C54 | 1.515 (3) |
C4—C17 | 1.522 (3) | C54—C81 | 1.532 (3) |
C4—C5 | 1.537 (3) | C54—C55 | 1.541 (3) |
C4—C74 | 1.561 (3) | C55—C56 | 1.369 (3) |
C5—C6 | 1.386 (4) | C56—C57 | 1.434 (3) |
C5—C20 | 1.430 (3) | C56—C68 | 1.461 (4) |
C6—C7 | 1.405 (4) | C57—C58 | 1.417 (3) |
C7—C22 | 1.381 (3) | C58—C59 | 1.383 (3) |
C7—C8 | 1.460 (4) | C58—C69 | 1.551 (3) |
C8—C9 | 1.344 (3) | C59—C60 | 1.524 (4) |
C8—C25 | 1.523 (4) | C60—C61 | 1.558 (4) |
C9—C10 | 1.512 (4) | C60—C77 | 1.559 (3) |
C10—C72 | 1.531 (4) | C61—C70 | 1.381 (3) |
C10—C11 | 1.535 (3) | C61—C62 | 1.412 (4) |
C10—C27 | 1.539 (3) | C62—C63 | 1.387 (4) |
C11—C29 | 1.399 (4) | C63—C64 | 1.417 (3) |
C11—C12 | 1.411 (4) | C64—C65 | 1.380 (4) |
C12—C13 | 1.422 (3) | C65—C70 | 1.436 (4) |
C13—C31 | 1.413 (3) | C65—C66 | 1.529 (3) |
C13—C14 | 1.434 (3) | C66—C67 | 1.519 (4) |
C14—C15 | 1.379 (4) | C66—C79 | 1.535 (3) |
C14—C33 | 1.434 (4) | C67—C68 | 1.337 (4) |
C15—C16 | 1.423 (4) | C68—C69 | 1.539 (3) |
C16—C35 | 1.388 (4) | C69—C70 | 1.535 (4) |
C16—C17 | 1.435 (3) | C69—C78 | 1.542 (3) |
C17—C18 | 1.354 (3) | C83—C84 | 1.371 (5) |
C18—C37 | 1.422 (4) | C83—C88 | 1.380 (5) |
C18—C19 | 1.527 (3) | C84—C85 | 1.383 (5) |
C19—C20 | 1.519 (3) | C85—C86 | 1.387 (5) |
C19—C75 | 1.541 (4) | C86—C87 | 1.363 (5) |
C19—C39 | 1.561 (3) | C87—C88 | 1.382 (4) |
C20—C21 | 1.398 (4) | C89—C90 | 1.355 (6) |
C21—C22 | 1.404 (4) | C89—C94 | 1.385 (7) |
C21—C41 | 1.557 (3) | C90—C91 | 1.367 (5) |
C22—C23 | 1.462 (4) | C91—C92 | 1.365 (5) |
C23—C24 | 1.369 (4) | C92—C93 | 1.365 (5) |
C23—C42 | 1.421 (4) | C93—C94 | 1.363 (6) |
C24—C45 | 1.415 (4) | C95—C97i | 1.378 (6) |
C24—C25 | 1.537 (4) | C95—C96 | 1.381 (7) |
C25—C71 | 1.533 (4) | C96—C97 | 1.358 (6) |
C25—C26 | 1.534 (4) | C97—C95i | 1.378 (6) |
C26—C27 | 1.367 (3) | ||
C2—C1—C6 | 109.3 (2) | C50—C49—C80 | 110.4 (2) |
C2—C1—C73 | 111.6 (2) | C48—C49—C64 | 100.53 (19) |
C6—C1—C73 | 110.2 (2) | C50—C49—C64 | 109.4 (2) |
C2—C1—C9 | 113.3 (2) | C80—C49—C64 | 116.9 (2) |
C6—C1—C9 | 101.1 (2) | C51—C50—C30 | 118.6 (2) |
C73—C1—C9 | 110.8 (2) | C51—C50—C49 | 117.9 (2) |
C3—C2—C12 | 119.4 (2) | C30—C50—C49 | 120.3 (2) |
C3—C2—C1 | 118.2 (2) | C50—C51—C52 | 122.2 (2) |
C12—C2—C1 | 119.3 (2) | C50—C51—C66 | 125.9 (2) |
C2—C3—C15 | 121.2 (2) | C52—C51—C66 | 107.2 (2) |
C2—C3—C4 | 125.2 (2) | C53—C52—C51 | 111.4 (2) |
C15—C3—C4 | 108.6 (2) | C53—C52—C32 | 124.0 (2) |
C17—C4—C5 | 110.7 (2) | C51—C52—C32 | 121.4 (2) |
C17—C4—C74 | 109.4 (2) | C52—C53—C67 | 109.1 (2) |
C5—C4—C74 | 114.3 (2) | C52—C53—C54 | 124.6 (2) |
C17—C4—C3 | 99.66 (19) | C67—C53—C54 | 122.4 (2) |
C5—C4—C3 | 108.6 (2) | C53—C54—C81 | 113.2 (2) |
C74—C4—C3 | 113.3 (2) | C53—C54—C55 | 108.22 (19) |
C6—C5—C20 | 118.5 (2) | C81—C54—C55 | 110.3 (2) |
C6—C5—C4 | 117.1 (2) | C53—C54—C34 | 108.3 (2) |
C20—C5—C4 | 122.2 (2) | C81—C54—C34 | 115.1 (2) |
C5—C6—C7 | 121.3 (2) | C55—C54—C34 | 100.85 (19) |
C5—C6—C1 | 125.9 (2) | C56—C55—C36 | 120.0 (2) |
C7—C6—C1 | 107.9 (2) | C56—C55—C54 | 121.8 (2) |
C22—C7—C6 | 120.2 (2) | C36—C55—C54 | 109.6 (2) |
C22—C7—C8 | 121.9 (2) | C55—C56—C57 | 119.9 (2) |
C6—C7—C8 | 109.2 (2) | C55—C56—C68 | 123.0 (2) |
C9—C8—C7 | 109.9 (2) | C57—C56—C68 | 107.5 (2) |
C9—C8—C25 | 125.7 (2) | C38—C57—C58 | 120.2 (2) |
C7—C8—C25 | 120.7 (2) | C38—C57—C56 | 120.8 (2) |
C8—C9—C10 | 123.2 (2) | C58—C57—C56 | 110.7 (2) |
C8—C9—C1 | 109.8 (2) | C59—C58—C57 | 120.1 (2) |
C10—C9—C1 | 124.0 (2) | C59—C58—C69 | 126.3 (2) |
C9—C10—C72 | 115.4 (2) | C57—C58—C69 | 109.2 (2) |
C9—C10—C11 | 108.3 (2) | C58—C59—C40 | 119.4 (2) |
C72—C10—C11 | 111.8 (2) | C58—C59—C60 | 116.3 (2) |
C9—C10—C27 | 109.1 (2) | C40—C59—C60 | 122.7 (2) |
C72—C10—C27 | 110.1 (2) | C59—C60—C43 | 110.6 (2) |
C11—C10—C27 | 101.15 (19) | C59—C60—C61 | 109.0 (2) |
C29—C11—C12 | 120.4 (2) | C43—C60—C61 | 100.1 (2) |
C29—C11—C10 | 109.9 (2) | C59—C60—C77 | 112.9 (2) |
C12—C11—C10 | 124.4 (2) | C43—C60—C77 | 111.0 (2) |
C11—C12—C13 | 114.7 (2) | C61—C60—C77 | 112.5 (2) |
C11—C12—C2 | 122.4 (2) | C70—C61—C62 | 119.9 (2) |
C13—C12—C2 | 118.2 (2) | C70—C61—C60 | 126.2 (2) |
C31—C13—C12 | 122.3 (2) | C62—C61—C60 | 108.9 (2) |
C31—C13—C14 | 108.4 (2) | C63—C62—C61 | 120.7 (2) |
C12—C13—C14 | 121.5 (2) | C63—C62—C44 | 120.2 (2) |
C15—C14—C33 | 121.6 (2) | C61—C62—C44 | 109.8 (2) |
C15—C14—C13 | 118.2 (2) | C62—C63—C64 | 119.7 (2) |
C33—C14—C13 | 110.0 (2) | C62—C63—C47 | 119.7 (2) |
C14—C15—C16 | 119.0 (2) | C64—C63—C47 | 110.6 (2) |
C14—C15—C3 | 121.2 (2) | C65—C64—C63 | 120.1 (2) |
C16—C15—C3 | 109.9 (2) | C65—C64—C49 | 125.7 (2) |
C35—C16—C15 | 119.7 (2) | C63—C64—C49 | 108.3 (2) |
C35—C16—C17 | 121.3 (2) | C64—C65—C70 | 119.9 (2) |
C15—C16—C17 | 108.1 (2) | C64—C65—C66 | 116.6 (2) |
C18—C17—C16 | 119.8 (2) | C70—C65—C66 | 121.3 (2) |
C18—C17—C4 | 123.6 (2) | C67—C66—C65 | 111.5 (2) |
C16—C17—C4 | 110.6 (2) | C67—C66—C79 | 109.5 (2) |
C17—C18—C37 | 119.9 (2) | C65—C66—C79 | 111.6 (2) |
C17—C18—C19 | 123.6 (2) | C67—C66—C51 | 100.48 (19) |
C37—C18—C19 | 110.1 (2) | C65—C66—C51 | 109.6 (2) |
C20—C19—C18 | 111.4 (2) | C79—C66—C51 | 113.7 (2) |
C20—C19—C75 | 110.6 (2) | C68—C67—C53 | 120.7 (2) |
C18—C19—C75 | 108.0 (2) | C68—C67—C66 | 124.7 (2) |
C20—C19—C39 | 108.6 (2) | C53—C67—C66 | 108.9 (2) |
C18—C19—C39 | 100.58 (19) | C67—C68—C56 | 118.8 (2) |
C75—C19—C39 | 117.3 (2) | C67—C68—C69 | 123.5 (2) |
C21—C20—C5 | 119.8 (2) | C56—C68—C69 | 109.4 (2) |
C21—C20—C19 | 117.3 (2) | C70—C69—C68 | 111.0 (2) |
C5—C20—C19 | 121.4 (2) | C70—C69—C78 | 112.4 (2) |
C20—C21—C22 | 120.4 (2) | C68—C69—C78 | 111.2 (2) |
C20—C21—C41 | 125.3 (2) | C70—C69—C58 | 108.8 (2) |
C22—C21—C41 | 108.5 (2) | C68—C69—C58 | 100.52 (19) |
C7—C22—C21 | 119.8 (2) | C78—C69—C58 | 112.3 (2) |
C7—C22—C23 | 119.2 (2) | C61—C70—C65 | 119.7 (2) |
C21—C22—C23 | 110.5 (2) | C61—C70—C69 | 116.0 (2) |
C24—C23—C42 | 121.9 (2) | C65—C70—C69 | 122.3 (2) |
C24—C23—C22 | 120.8 (2) | F712—C71—F711 | 108.1 (2) |
C42—C23—C22 | 107.3 (2) | F712—C71—F713 | 107.3 (2) |
C23—C24—C45 | 118.4 (2) | F711—C71—F713 | 107.4 (2) |
C23—C24—C25 | 123.9 (2) | F712—C71—C25 | 112.2 (2) |
C45—C24—C25 | 109.7 (2) | F711—C71—C25 | 110.9 (2) |
C8—C25—C71 | 112.7 (2) | F713—C71—C25 | 110.7 (2) |
C8—C25—C26 | 108.0 (2) | F722—C72—F723 | 107.3 (2) |
C71—C25—C26 | 114.0 (2) | F722—C72—F721 | 107.3 (2) |
C8—C25—C24 | 109.5 (2) | F723—C72—F721 | 107.2 (2) |
C71—C25—C24 | 110.7 (2) | F722—C72—C10 | 111.2 (2) |
C26—C25—C24 | 101.3 (2) | F723—C72—C10 | 112.6 (2) |
C27—C26—C46 | 118.8 (2) | F721—C72—C10 | 111.0 (2) |
C27—C26—C25 | 122.8 (2) | F731—C73—F732 | 108.0 (2) |
C46—C26—C25 | 109.3 (2) | F731—C73—F733 | 106.7 (2) |
C26—C27—C28 | 120.2 (2) | F732—C73—F733 | 106.4 (2) |
C26—C27—C10 | 124.1 (2) | F731—C73—C1 | 112.9 (2) |
C28—C27—C10 | 108.8 (2) | F732—C73—C1 | 111.2 (2) |
C48—C28—C27 | 121.3 (2) | F733—C73—C1 | 111.4 (2) |
C48—C28—C29 | 120.0 (2) | F742—C74—F741 | 105.9 (2) |
C27—C28—C29 | 108.7 (2) | F742—C74—F743 | 106.4 (2) |
C11—C29—C30 | 123.0 (2) | F741—C74—F743 | 108.3 (2) |
C11—C29—C28 | 108.8 (2) | F742—C74—C4 | 112.1 (2) |
C30—C29—C28 | 121.1 (2) | F741—C74—C4 | 111.4 (2) |
C31—C30—C29 | 115.1 (2) | F743—C74—C4 | 112.4 (2) |
C31—C30—C50 | 120.0 (2) | F753—C75—F751 | 107.8 (2) |
C29—C30—C50 | 119.7 (2) | F753—C75—F752 | 106.2 (2) |
C30—C31—C13 | 121.0 (2) | F751—C75—F752 | 107.6 (2) |
C30—C31—C32 | 123.5 (2) | F753—C75—C19 | 113.6 (2) |
C13—C31—C32 | 110.0 (2) | F751—C75—C19 | 111.5 (2) |
C52—C32—C33 | 108.9 (2) | F752—C75—C19 | 109.9 (2) |
C52—C32—C31 | 108.30 (19) | F761—C76—F763 | 108.1 (2) |
C33—C32—C31 | 101.7 (2) | F761—C76—F762 | 107.8 (2) |
C52—C32—C82 | 111.9 (2) | F763—C76—F762 | 106.6 (2) |
C33—C32—C82 | 115.4 (2) | F761—C76—C41 | 111.1 (2) |
C31—C32—C82 | 110.0 (2) | F763—C76—C41 | 112.7 (2) |
C34—C33—C14 | 119.6 (2) | F762—C76—C41 | 110.3 (2) |
C34—C33—C32 | 123.7 (2) | F773—C77—F771 | 108.2 (2) |
C14—C33—C32 | 108.2 (2) | F773—C77—F772 | 106.4 (2) |
C33—C34—C35 | 119.5 (2) | F771—C77—F772 | 106.5 (2) |
C33—C34—C54 | 123.0 (2) | F773—C77—C60 | 112.3 (2) |
C35—C34—C54 | 109.0 (2) | F771—C77—C60 | 111.6 (2) |
C16—C35—C36 | 118.6 (2) | F772—C77—C60 | 111.5 (2) |
C16—C35—C34 | 120.5 (2) | F782—C78—F783 | 107.0 (2) |
C36—C35—C34 | 109.0 (2) | F782—C78—F781 | 106.9 (2) |
C37—C36—C55 | 120.3 (2) | F783—C78—F781 | 107.3 (2) |
C37—C36—C35 | 119.1 (2) | F782—C78—C69 | 112.0 (2) |
C55—C36—C35 | 109.6 (2) | F783—C78—C69 | 111.3 (2) |
C36—C37—C18 | 121.1 (2) | F781—C78—C69 | 112.1 (2) |
C36—C37—C38 | 119.8 (2) | F792—C79—F791 | 106.6 (2) |
C18—C37—C38 | 108.1 (2) | F792—C79—F793 | 106.8 (2) |
C57—C38—C39 | 120.4 (2) | F791—C79—F793 | 107.2 (2) |
C57—C38—C37 | 119.1 (2) | F792—C79—C66 | 112.0 (2) |
C39—C38—C37 | 110.8 (2) | F791—C79—C66 | 113.1 (2) |
C40—C39—C38 | 119.4 (2) | F793—C79—C66 | 110.7 (2) |
C40—C39—C19 | 126.4 (2) | F803—C80—F802 | 106.9 (2) |
C38—C39—C19 | 107.8 (2) | F803—C80—F801 | 107.3 (2) |
C39—C40—C59 | 120.5 (2) | F802—C80—F801 | 106.8 (2) |
C39—C40—C41 | 116.7 (2) | F803—C80—C49 | 114.5 (2) |
C59—C40—C41 | 121.1 (2) | F802—C80—C49 | 110.2 (2) |
C40—C41—C42 | 111.2 (2) | F801—C80—C49 | 110.7 (2) |
C40—C41—C76 | 111.5 (2) | F812—C81—F811 | 107.7 (2) |
C42—C41—C76 | 109.4 (2) | F812—C81—F813 | 107.7 (2) |
C40—C41—C21 | 109.17 (19) | F811—C81—F813 | 108.1 (2) |
C42—C41—C21 | 100.8 (2) | F812—C81—C54 | 110.1 (2) |
C76—C41—C21 | 114.2 (2) | F811—C81—C54 | 112.3 (2) |
C43—C42—C23 | 119.7 (2) | F813—C81—C54 | 110.9 (2) |
C43—C42—C41 | 123.9 (2) | F823—C82—F822 | 107.37 (19) |
C23—C42—C41 | 110.4 (2) | F823—C82—F821 | 107.4 (2) |
C42—C43—C44 | 119.1 (2) | F822—C82—F821 | 107.1 (2) |
C42—C43—C60 | 123.6 (2) | F823—C82—C32 | 112.4 (2) |
C44—C43—C60 | 110.6 (2) | F822—C82—C32 | 111.4 (2) |
C45—C44—C43 | 121.2 (2) | F821—C82—C32 | 111.0 (2) |
C45—C44—C62 | 119.7 (2) | C84—C83—C88 | 120.1 (3) |
C43—C44—C62 | 108.1 (2) | C83—C84—C85 | 120.0 (3) |
C44—C45—C24 | 119.5 (2) | C84—C85—C86 | 119.8 (3) |
C44—C45—C46 | 120.5 (2) | C87—C86—C85 | 120.0 (3) |
C24—C45—C46 | 109.0 (2) | C86—C87—C88 | 120.2 (3) |
C47—C46—C26 | 120.6 (2) | C83—C88—C87 | 119.9 (3) |
C47—C46—C45 | 119.1 (2) | C90—C89—C94 | 119.5 (4) |
C26—C46—C45 | 108.8 (2) | C89—C90—C91 | 120.8 (4) |
C46—C47—C48 | 120.1 (2) | C92—C91—C90 | 119.4 (3) |
C46—C47—C63 | 120.8 (2) | C91—C92—C93 | 120.5 (3) |
C48—C47—C63 | 107.2 (2) | C94—C93—C92 | 119.9 (3) |
C28—C48—C47 | 118.8 (2) | C93—C94—C89 | 119.8 (4) |
C28—C48—C49 | 123.9 (2) | C97i—C95—C96 | 119.7 (4) |
C47—C48—C49 | 110.7 (2) | C97—C96—C95 | 120.2 (4) |
C48—C49—C50 | 112.4 (2) | C96—C97—C95i | 120.1 (5) |
C48—C49—C80 | 106.8 (2) |
Symmetry code: (i) −x−1, −y+3, −z+1. |