Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801010893/bt6052sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536801010893/bt6052Isup2.hkl |
CCDC reference: 170863
Key indicators
- Single-crystal X-ray study
- T = 180 K
- Mean (C-C) = 0.005 Å
- R factor = 0.022
- wR factor = 0.053
- Data-to-parameter ratio = 14.3
checkCIF results
No syntax errors found Structure: phili
ADDSYM reports no extra symmetry
Alert Level C:
REFLT_03 From the CIF: _diffrn_reflns_theta_max 25.50 From the CIF: _reflns_number_total 18050 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 19213 Completeness (_total/calc) 93.95% Alert C: < 95% complete PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 271 O2 -C6 -W1 -C5 51.00 3.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 272 O2 -C6 -W1 -P4 -43.00 3.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 273 O2 -C6 -W1 -P1 137.00 3.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 274 O2 -C6 -W1 -P2 -43.00 3.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 275 O2 -C6 -W1 -P3 -143.00 3.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 276 O1 -C5 -W1 -C6 52.00 3.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 277 O1 -C5 -W1 -P4 139.00 3.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 278 O1 -C5 -W1 -P1 -42.00 3.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 279 O1 -C5 -W1 -P2 -142.00 3.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 280 O1 -C5 -W1 -P3 -34.00 3.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 287 C49 -P4 -W1 -P1 -107.00 2.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 288 C43 -P4 -W1 -P1 132.00 2.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 289 C4 -P4 -W1 -P1 10.00 2.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 302 C7 -P1 -W1 -P4 13.00 2.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 303 C1 -P1 -W1 -P4 -107.00 2.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 304 C13 -P1 -W1 -P4 137.00 2.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 341 O4 -C69 -W2 -C68 -57.00 2.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 342 O4 -C69 -W2 -P7 38.00 2.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 343 O4 -C69 -W2 -P8 -144.00 2.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 344 O4 -C69 -W2 -P5 138.00 2.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 345 O4 -C69 -W2 -P6 24.00 3.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 346 O3 -C68 -W2 -C69 -52.00 4.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 347 O3 -C68 -W2 -P7 -136.00 4.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 348 O3 -C68 -W2 -P8 40.00 4.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 349 O3 -C68 -W2 -P5 46.00 4.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 350 O3 -C68 -W2 -P6 145.00 4.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 357 C100-P7 -W2 -P8 49.10 0.30 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 358 C66 -P7 -W2 -P8 169.50 0.30 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 359 C94 -P7 -W2 -P8 -74.80 0.30 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 372 C112-P8 -W2 -P7 168.20 0.30 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 373 C106-P8 -W2 -P7 46.50 0.30 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 374 C65 -P8 -W2 -P7 -70.00 0.30 1.555 1.555 1.555 1.555
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
33 Alert Level C = Please check
Complex (1) (220 mg, 0.203 mmol) was suspended in benzene (20 ml) and the suspension stirred under an atmosphere of dry nitrogen. IR monitoring of the reaction revealed a gradual increase in intensity of the ν(N≡N) and ν(C≡O) absorption of the product (2) at 2071 and 1801 cm-1, respectively, and of the ν(C═O) absorption of uncoordinated DMF at 1684 cm-1. After approximately 10 h, all starting material had dissolved and the colour of the solution had changed from red to orange. Pentane (25 ml) was then added to the solution to precipitate complex (2) as an orange solid, which was washed with pentane (2 x 5 ml) and dried in vacuo at 253 K. The supernatant solution was combined with the pentane washings and allowed to stand for one day at ambient temperature to afford yellow crystals of (3a). IR of the crystals (KBr, cm-1): 1852 (versus), 1778 (versus) [ν(C≡O)]; (THF, cm-1): 1857 (versus), 1795 (s) [ν(C≡O]; (C6H6, cm-1): 1857(versus), 1795 (s) [ν(C≡O)]. During data collection the crystal was in cold N2 gas of the Cryostream cooler (Oxford Cryosystems, 1992) mounted on a φ-axis diffractometer supplied with an area detector.
Reaction of the germylenes Cp*GeX (Cp* = C5Me5; X = Cl, Br, I) with the bis-dinitrogen complex trans-[W(dppe)2(N2)2] has been recently shown to provide a convenient route to the complexes trans-[X(dppe)2W≡Ge(η1-Cp*)] (X = Cl, Br, I) bearing a transition metal–germanium triple bond (Filippou et al., 2000). In order to test the influence of a carbonyl ligand on the course of this reaction, the dinitrogen complex trans-[W(CO)(N2)(dppe)2], (2), was prepared from trans-[W(CO)(DMF)(dppe)2] (DMF is N,N'-dimethylformamide), (1) (Ishida et al., 1991). Yellow single crystals of the title compound, (3), as benzene sesquisolvate (1.5C6H6), (3a), were obtained from the washing solution after the isolation of complex (2).
Complex (3) was first prepared by Chatt & Watson (1961), however, its molecular structure in the solid state was unknown to this day. Two distorted octahedral molecules with marginally different bonding parameters and three molecules of benzene are present in the asymmetric unit of the cell. The W—P bonds trans to the carbonyl ligands have an average value of 2.5490 (9) Å, which is considerably larger than that of the W—P bonds cis to the carbonyl ligands [2.4525 (9) Å] indicating the strong trans influence of the CO groups.
Data collection: IPDS2.87 (Stoe & Cie, 1997); cell refinement: IPDS2.87; data reduction: IPDS2.87; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1996); software used to prepare material for publication: SHELXL97.
[W(CO)2(C26H24P2)2]·1.5C6H6 | Z = 4 |
Mr = 1153.82 | F(000) = 2340 |
Triclinic, P1 | Dx = 1.486 Mg m−3 |
a = 12.675 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 18.259 (3) Å | Cell parameters from 5000 reflections |
c = 22.864 (4) Å | θ = 2.5–25.0° |
α = 89.15 (2)° | µ = 2.41 mm−1 |
β = 87.73 (2)° | T = 180 K |
γ = 77.31 (2)° | Block, yellow |
V = 5158.1 (16) Å3 | 0.40 × 0.24 × 0.12 mm |
Stoe IPDS diffractometer | 18050 independent reflections |
Radiation source: fine-focus sealed X-ray tube | 15173 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.034 |
Detector resolution: 6.667 pixels mm-1 | θmax = 25.5°, θmin = 2.2° |
φ–oscillat., φ–incr. = 1.1°, 218 exposures scans | h = −15→15 |
Absorption correction: numerical (NUMABS32 in X-RED1.08; Stoe & Cie, 1997) | k = −22→22 |
Tmin = 0.446, Tmax = 0.761 | l = −27→27 |
47419 measured reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.022 | H-atom parameters not refined |
wR(F2) = 0.053 | w = 1/[σ2(Fo2) + (0.0344P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.94 | (Δ/σ)max = 0.020 |
18050 reflections | Δρmax = 0.70 e Å−3 |
1262 parameters | Δρmin = −1.27 e Å−3 |
0 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.00038 (5) |
[W(CO)2(C26H24P2)2]·1.5C6H6 | γ = 77.31 (2)° |
Mr = 1153.82 | V = 5158.1 (16) Å3 |
Triclinic, P1 | Z = 4 |
a = 12.675 (2) Å | Mo Kα radiation |
b = 18.259 (3) Å | µ = 2.41 mm−1 |
c = 22.864 (4) Å | T = 180 K |
α = 89.15 (2)° | 0.40 × 0.24 × 0.12 mm |
β = 87.73 (2)° |
Stoe IPDS diffractometer | 18050 independent reflections |
Absorption correction: numerical (NUMABS32 in X-RED1.08; Stoe & Cie, 1997) | 15173 reflections with I > 2σ(I) |
Tmin = 0.446, Tmax = 0.761 | Rint = 0.034 |
47419 measured reflections |
R[F2 > 2σ(F2)] = 0.022 | 0 restraints |
wR(F2) = 0.053 | H-atom parameters not refined |
S = 0.94 | Δρmax = 0.70 e Å−3 |
18050 reflections | Δρmin = −1.27 e Å−3 |
1262 parameters |
Experimental. Crystal faces were indexed by microscope on the diffractometer. After that a numerical absorption correction basing on Gaussian integration was applied. NUMABS32 is implemented in X-RED1.08 (Stoe, 1997). Recrystallized from benzene/pentane. |
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 | ||
C1 | 0.0567 (2) | 0.08281 (14) | 0.00638 (13) | 0.0207 (6) | |
H1A | 0.0912 | 0.0421 | −0.0208 | 0.025* | |
H1B | 0.0054 | 0.0635 | 0.0330 | 0.025* | |
C2 | −0.0045 (2) | 0.15016 (15) | −0.02841 (13) | 0.0218 (6) | |
H2A | −0.0644 | 0.1360 | −0.0488 | 0.026* | |
H2B | 0.0451 | 0.1658 | −0.0582 | 0.026* | |
C3 | 0.0797 (2) | 0.41255 (14) | 0.01953 (12) | 0.0178 (6) | |
H3A | 0.1127 | 0.4481 | −0.0041 | 0.021* | |
H3B | 0.0073 | 0.4133 | 0.0044 | 0.021* | |
C4 | 0.0687 (2) | 0.43615 (13) | 0.08380 (12) | 0.0177 (6) | |
H4A | 0.0152 | 0.4844 | 0.0880 | 0.021* | |
H4B | 0.1391 | 0.4436 | 0.0968 | 0.021* | |
C5 | 0.2212 (2) | 0.21815 (14) | 0.13778 (12) | 0.0204 (6) | |
C6 | 0.0211 (2) | 0.20042 (14) | 0.15866 (13) | 0.0184 (6) | |
C7 | 0.2809 (2) | 0.09249 (14) | −0.00053 (12) | 0.0193 (6) | |
C8 | 0.3761 (2) | 0.10931 (16) | 0.01877 (13) | 0.0260 (7) | |
H8 | 0.3771 | 0.1298 | 0.0567 | 0.031* | |
C9 | 0.4693 (3) | 0.09624 (19) | −0.01714 (16) | 0.0354 (8) | |
H9 | 0.5336 | 0.1075 | −0.0033 | 0.042* | |
C10 | 0.4699 (3) | 0.06689 (17) | −0.07299 (15) | 0.0332 (7) | |
H10 | 0.5336 | 0.0590 | −0.0975 | 0.040* | |
C11 | 0.3770 (3) | 0.04948 (16) | −0.09217 (14) | 0.0294 (7) | |
H11 | 0.3766 | 0.0287 | −0.1300 | 0.035* | |
C12 | 0.2837 (2) | 0.06221 (15) | −0.05641 (13) | 0.0257 (7) | |
H12 | 0.2201 | 0.0500 | −0.0703 | 0.031* | |
C13 | 0.1974 (2) | 0.02836 (14) | 0.09817 (13) | 0.0220 (6) | |
C14 | 0.2278 (2) | −0.04351 (15) | 0.07374 (15) | 0.0295 (7) | |
H14 | 0.2327 | −0.0493 | 0.0324 | 0.035* | |
C15 | 0.2510 (3) | −0.10671 (17) | 0.11016 (18) | 0.0381 (9) | |
H15 | 0.2716 | −0.1553 | 0.0934 | 0.046* | |
C16 | 0.2441 (3) | −0.09905 (18) | 0.17042 (18) | 0.0405 (9) | |
H16 | 0.2591 | −0.1423 | 0.1949 | 0.049* | |
C17 | 0.2154 (3) | −0.02848 (18) | 0.19474 (16) | 0.0358 (8) | |
H17 | 0.2116 | −0.0230 | 0.2361 | 0.043* | |
C18 | 0.1919 (2) | 0.03520 (16) | 0.15853 (14) | 0.0281 (7) | |
H18 | 0.1720 | 0.0836 | 0.1756 | 0.034* | |
C19 | 0.2981 (2) | 0.34186 (14) | 0.02100 (13) | 0.0206 (6) | |
C20 | 0.3365 (2) | 0.34696 (15) | 0.07702 (14) | 0.0249 (6) | |
H20 | 0.2995 | 0.3309 | 0.1101 | 0.030* | |
C21 | 0.4286 (2) | 0.37544 (17) | 0.08486 (16) | 0.0322 (8) | |
H21 | 0.4534 | 0.3793 | 0.1231 | 0.039* | |
C22 | 0.4836 (3) | 0.39792 (17) | 0.03703 (17) | 0.0362 (8) | |
H22 | 0.5461 | 0.4175 | 0.0423 | 0.043* | |
C23 | 0.4478 (3) | 0.39197 (19) | −0.01862 (17) | 0.0396 (8) | |
H23 | 0.4864 | 0.4066 | −0.0517 | 0.048* | |
C24 | 0.3548 (3) | 0.36448 (18) | −0.02630 (15) | 0.0323 (7) | |
H24 | 0.3300 | 0.3613 | −0.0647 | 0.039* | |
C25 | 0.1674 (2) | 0.30082 (14) | −0.06597 (13) | 0.0209 (6) | |
C26 | 0.2468 (3) | 0.24288 (16) | −0.09088 (14) | 0.0293 (7) | |
H26 | 0.2994 | 0.2131 | −0.0668 | 0.035* | |
C27 | 0.2493 (3) | 0.22869 (18) | −0.15056 (15) | 0.0408 (9) | |
H27 | 0.3031 | 0.1888 | −0.1668 | 0.049* | |
C28 | 0.1745 (3) | 0.27201 (18) | −0.18664 (14) | 0.0414 (9) | |
H28 | 0.1774 | 0.2623 | −0.2274 | 0.050* | |
C29 | 0.0963 (3) | 0.32897 (18) | −0.16305 (14) | 0.0351 (8) | |
H29 | 0.0449 | 0.3590 | −0.1876 | 0.042* | |
C30 | 0.0918 (3) | 0.34320 (15) | −0.10273 (13) | 0.0249 (6) | |
H30 | 0.0364 | 0.3823 | −0.0867 | 0.030* | |
C31 | −0.1257 (2) | 0.30292 (15) | −0.02895 (13) | 0.0218 (6) | |
C32 | −0.1301 (3) | 0.29034 (18) | −0.08864 (14) | 0.0313 (7) | |
H32 | −0.0964 | 0.2427 | −0.1044 | 0.038* | |
C33 | −0.1837 (3) | 0.34719 (19) | −0.12579 (15) | 0.0393 (9) | |
H33 | −0.1853 | 0.3382 | −0.1665 | 0.047* | |
C34 | −0.2343 (3) | 0.41665 (18) | −0.10284 (16) | 0.0390 (9) | |
H34 | −0.2707 | 0.4553 | −0.1279 | 0.047* | |
C35 | −0.2316 (3) | 0.42948 (16) | −0.04326 (16) | 0.0323 (8) | |
H35 | −0.2672 | 0.4767 | −0.0275 | 0.039* | |
C36 | −0.1769 (2) | 0.37336 (15) | −0.00637 (14) | 0.0249 (7) | |
H36 | −0.1743 | 0.3829 | 0.0342 | 0.030* | |
C37 | −0.1807 (2) | 0.19977 (14) | 0.05331 (13) | 0.0197 (6) | |
C38 | −0.2846 (2) | 0.22993 (15) | 0.03403 (14) | 0.0261 (7) | |
H38 | −0.2944 | 0.2673 | 0.0042 | 0.031* | |
C39 | −0.3734 (2) | 0.20602 (17) | 0.05780 (16) | 0.0336 (8) | |
H39 | −0.4437 | 0.2277 | 0.0447 | 0.040* | |
C40 | −0.3604 (3) | 0.15053 (18) | 0.10079 (16) | 0.0362 (8) | |
H40 | −0.4214 | 0.1339 | 0.1168 | 0.043* | |
C41 | −0.2578 (3) | 0.11967 (18) | 0.12008 (15) | 0.0333 (7) | |
H41 | −0.2482 | 0.0813 | 0.1491 | 0.040* | |
C42 | −0.1693 (2) | 0.14455 (15) | 0.09729 (13) | 0.0244 (6) | |
H42 | −0.0996 | 0.1239 | 0.1116 | 0.029* | |
C43 | −0.1228 (2) | 0.40100 (15) | 0.14248 (12) | 0.0196 (6) | |
C44 | −0.1702 (2) | 0.47767 (15) | 0.14474 (13) | 0.0248 (6) | |
H44 | −0.1258 | 0.5132 | 0.1396 | 0.030* | |
C45 | −0.2808 (3) | 0.50274 (18) | 0.15430 (15) | 0.0350 (8) | |
H45 | −0.3116 | 0.5551 | 0.1555 | 0.042* | |
C46 | −0.3460 (3) | 0.45221 (19) | 0.16202 (15) | 0.0365 (8) | |
H46 | −0.4219 | 0.4695 | 0.1682 | 0.044* | |
C47 | −0.3005 (3) | 0.37595 (19) | 0.16080 (15) | 0.0341 (8) | |
H47 | −0.3454 | 0.3409 | 0.1667 | 0.041* | |
C48 | −0.1898 (2) | 0.35059 (16) | 0.15104 (14) | 0.0265 (7) | |
H48 | −0.1594 | 0.2982 | 0.1502 | 0.032* | |
C49 | 0.0672 (2) | 0.38774 (14) | 0.20284 (12) | 0.0182 (6) | |
C50 | 0.0819 (2) | 0.33411 (15) | 0.24794 (12) | 0.0228 (6) | |
H50 | 0.0764 | 0.2842 | 0.2400 | 0.027* | |
C51 | 0.1045 (3) | 0.35286 (16) | 0.30442 (13) | 0.0287 (7) | |
H51 | 0.1144 | 0.3158 | 0.3345 | 0.034* | |
C52 | 0.1126 (3) | 0.42533 (16) | 0.31644 (14) | 0.0300 (7) | |
H52 | 0.1263 | 0.4384 | 0.3550 | 0.036* | |
C53 | 0.1009 (3) | 0.47881 (16) | 0.27235 (14) | 0.0312 (8) | |
H53 | 0.1081 | 0.5283 | 0.2804 | 0.037* | |
C54 | 0.0785 (2) | 0.45995 (15) | 0.21605 (13) | 0.0263 (7) | |
H54 | 0.0708 | 0.4970 | 0.1860 | 0.032* | |
C55 | 0.3289 (3) | 0.0429 (2) | −0.25960 (15) | 0.0408 (9) | |
H55 | 0.2581 | 0.0681 | −0.2697 | 0.049* | |
C56 | 0.3534 (3) | −0.0336 (2) | −0.25133 (17) | 0.0478 (10) | |
H56 | 0.2996 | −0.0617 | −0.2565 | 0.057* | |
C57 | 0.4564 (4) | −0.0699 (2) | −0.23546 (18) | 0.0527 (11) | |
H57 | 0.4731 | −0.1227 | −0.2296 | 0.063* | |
C58 | 0.5336 (3) | −0.0297 (2) | −0.22824 (17) | 0.0473 (10) | |
H58 | 0.6040 | −0.0544 | −0.2170 | 0.057* | |
C59 | 0.5094 (3) | 0.0471 (2) | −0.23737 (15) | 0.0374 (8) | |
H59 | 0.5632 | 0.0752 | −0.2327 | 0.045* | |
C60 | 0.4077 (3) | 0.08256 (19) | −0.25310 (15) | 0.0352 (8) | |
H60 | 0.3915 | 0.1353 | −0.2596 | 0.042* | |
C64 | 0.0622 (2) | 0.06863 (13) | 0.51810 (12) | 0.0174 (6) | |
H64A | −0.0079 | 0.0915 | 0.5008 | 0.021* | |
H64B | 0.0963 | 0.0232 | 0.4954 | 0.021* | |
C65 | 0.0443 (2) | 0.04766 (14) | 0.58212 (12) | 0.0178 (6) | |
H65A | 0.1137 | 0.0206 | 0.5981 | 0.021* | |
H65B | −0.0072 | 0.0140 | 0.5849 | 0.021* | |
C66 | 0.0627 (2) | 0.40574 (14) | 0.50395 (13) | 0.0196 (6) | |
H66A | 0.0112 | 0.4432 | 0.5279 | 0.024* | |
H66B | 0.1074 | 0.4329 | 0.4790 | 0.024* | |
C67 | 0.0002 (2) | 0.36402 (15) | 0.46533 (13) | 0.0221 (6) | |
H67A | 0.0506 | 0.3343 | 0.4359 | 0.026* | |
H67B | −0.0546 | 0.4008 | 0.4442 | 0.026* | |
C68 | −0.0245 (2) | 0.30023 (14) | 0.64989 (13) | 0.0217 (6) | |
C69 | 0.1780 (2) | 0.22006 (13) | 0.64331 (12) | 0.0186 (6) | |
C70 | 0.2775 (2) | 0.06683 (14) | 0.53169 (12) | 0.0176 (6) | |
C71 | 0.3289 (2) | 0.06565 (16) | 0.58430 (14) | 0.0273 (7) | |
H71 | 0.3058 | 0.1056 | 0.6113 | 0.033* | |
C72 | 0.4146 (3) | 0.00592 (19) | 0.59785 (14) | 0.0350 (8) | |
H72 | 0.4499 | 0.0058 | 0.6337 | 0.042* | |
C73 | 0.4480 (2) | −0.05278 (17) | 0.55915 (15) | 0.0324 (8) | |
H73 | 0.5049 | −0.0939 | 0.5689 | 0.039* | |
C74 | 0.3982 (2) | −0.05153 (16) | 0.50626 (15) | 0.0301 (7) | |
H74 | 0.4218 | −0.0915 | 0.4794 | 0.036* | |
C75 | 0.3144 (2) | 0.00773 (15) | 0.49241 (14) | 0.0246 (6) | |
H75 | 0.2814 | 0.0084 | 0.4558 | 0.029* | |
C76 | 0.1744 (2) | 0.14707 (13) | 0.43603 (12) | 0.0173 (6) | |
C77 | 0.1037 (2) | 0.13361 (14) | 0.39429 (13) | 0.0215 (6) | |
H77 | 0.0373 | 0.1211 | 0.4066 | 0.026* | |
C78 | 0.1294 (3) | 0.13829 (15) | 0.33421 (13) | 0.0277 (7) | |
H78 | 0.0804 | 0.1291 | 0.3063 | 0.033* | |
C79 | 0.2251 (3) | 0.15604 (16) | 0.31569 (13) | 0.0301 (7) | |
H79 | 0.2430 | 0.1582 | 0.2751 | 0.036* | |
C80 | 0.2957 (3) | 0.17075 (16) | 0.35656 (14) | 0.0288 (7) | |
H80 | 0.3615 | 0.1837 | 0.3438 | 0.035* | |
C81 | 0.2705 (2) | 0.16667 (15) | 0.41636 (13) | 0.0231 (6) | |
H81 | 0.3191 | 0.1773 | 0.4440 | 0.028* | |
C82 | −0.1197 (2) | 0.25116 (14) | 0.45073 (13) | 0.0210 (6) | |
C83 | −0.1128 (2) | 0.26995 (16) | 0.39135 (13) | 0.0278 (7) | |
H83 | −0.0814 | 0.3108 | 0.3798 | 0.033* | |
C84 | −0.1514 (3) | 0.22957 (18) | 0.34889 (15) | 0.0369 (8) | |
H84 | −0.1454 | 0.2428 | 0.3088 | 0.044* | |
C85 | −0.1981 (3) | 0.17070 (19) | 0.36474 (16) | 0.0399 (9) | |
H85 | −0.2229 | 0.1425 | 0.3357 | 0.048* | |
C86 | −0.2089 (2) | 0.15275 (17) | 0.42388 (16) | 0.0328 (8) | |
H86 | −0.2433 | 0.1132 | 0.4352 | 0.039* | |
C87 | −0.1695 (2) | 0.19239 (15) | 0.46638 (14) | 0.0260 (7) | |
H87 | −0.1766 | 0.1793 | 0.5065 | 0.031* | |
C88 | −0.1951 (2) | 0.36705 (14) | 0.53337 (13) | 0.0202 (6) | |
C89 | −0.2944 (2) | 0.36600 (16) | 0.51039 (14) | 0.0273 (7) | |
H89 | −0.2989 | 0.3296 | 0.4818 | 0.033* | |
C90 | −0.3881 (3) | 0.41777 (17) | 0.52870 (16) | 0.0348 (8) | |
H90 | −0.4556 | 0.4161 | 0.5127 | 0.042* | |
C91 | −0.3828 (3) | 0.47109 (17) | 0.56977 (15) | 0.0347 (8) | |
H91 | −0.4462 | 0.5067 | 0.5818 | 0.042* | |
C92 | −0.2840 (3) | 0.47250 (16) | 0.59344 (15) | 0.0293 (7) | |
H92 | −0.2799 | 0.5093 | 0.6217 | 0.035* | |
C93 | −0.1915 (2) | 0.42066 (15) | 0.57620 (13) | 0.0238 (6) | |
H93 | −0.1248 | 0.4213 | 0.5935 | 0.029* | |
C94 | 0.1848 (2) | 0.40720 (14) | 0.60417 (13) | 0.0199 (6) | |
C95 | 0.1554 (2) | 0.40619 (16) | 0.66344 (14) | 0.0279 (7) | |
H95 | 0.1217 | 0.3678 | 0.6784 | 0.034* | |
C96 | 0.1749 (3) | 0.46077 (18) | 0.70117 (15) | 0.0346 (8) | |
H96 | 0.1544 | 0.4593 | 0.7415 | 0.042* | |
C97 | 0.2235 (3) | 0.51665 (17) | 0.68011 (16) | 0.0346 (8) | |
H97 | 0.2360 | 0.5541 | 0.7057 | 0.042* | |
C98 | 0.2543 (3) | 0.51797 (17) | 0.62115 (16) | 0.0360 (8) | |
H98 | 0.2881 | 0.5564 | 0.6065 | 0.043* | |
C99 | 0.2359 (3) | 0.46323 (15) | 0.58350 (14) | 0.0291 (7) | |
H99 | 0.2584 | 0.4641 | 0.5434 | 0.035* | |
C100 | 0.2806 (2) | 0.31550 (13) | 0.51004 (13) | 0.0189 (6) | |
C101 | 0.3709 (2) | 0.27392 (15) | 0.53816 (14) | 0.0251 (7) | |
H101 | 0.3642 | 0.2585 | 0.5777 | 0.030* | |
C102 | 0.4702 (2) | 0.25534 (16) | 0.50807 (15) | 0.0305 (7) | |
H102 | 0.5315 | 0.2279 | 0.5275 | 0.037* | |
C103 | 0.4814 (3) | 0.27612 (17) | 0.45033 (15) | 0.0324 (7) | |
H103 | 0.5497 | 0.2625 | 0.4300 | 0.039* | |
C104 | 0.3921 (2) | 0.31720 (16) | 0.42196 (14) | 0.0287 (7) | |
H104 | 0.3991 | 0.3320 | 0.3822 | 0.034* | |
C105 | 0.2926 (2) | 0.33646 (15) | 0.45204 (13) | 0.0242 (6) | |
H105 | 0.2318 | 0.3645 | 0.4325 | 0.029* | |
C106 | 0.0211 (2) | 0.09898 (14) | 0.70056 (12) | 0.0185 (6) | |
C107 | 0.0392 (2) | 0.02238 (15) | 0.71493 (13) | 0.0233 (6) | |
H107 | 0.0395 | −0.0132 | 0.6850 | 0.028* | |
C108 | 0.0567 (2) | −0.00221 (16) | 0.77250 (14) | 0.0291 (7) | |
H108 | 0.0687 | −0.0543 | 0.7815 | 0.035* | |
C109 | 0.0565 (3) | 0.04919 (17) | 0.81662 (14) | 0.0297 (7) | |
H109 | 0.0673 | 0.0326 | 0.8559 | 0.036* | |
C110 | 0.0406 (3) | 0.12476 (17) | 0.80302 (14) | 0.0312 (7) | |
H110 | 0.0423 | 0.1600 | 0.8329 | 0.037* | |
C111 | 0.0221 (2) | 0.14937 (15) | 0.74560 (13) | 0.0251 (7) | |
H111 | 0.0099 | 0.2016 | 0.7370 | 0.030* | |
C112 | −0.1572 (2) | 0.13844 (15) | 0.62982 (12) | 0.0185 (6) | |
C113 | −0.2295 (2) | 0.20760 (17) | 0.62562 (14) | 0.0286 (7) | |
H113 | −0.2028 | 0.2518 | 0.6187 | 0.034* | |
C114 | −0.3401 (3) | 0.21248 (19) | 0.63138 (16) | 0.0385 (8) | |
H114 | −0.3886 | 0.2600 | 0.6282 | 0.046* | |
C115 | −0.3799 (3) | 0.1493 (2) | 0.64160 (16) | 0.0379 (8) | |
H115 | −0.4558 | 0.1530 | 0.6455 | 0.046* | |
C116 | −0.3092 (2) | 0.07998 (18) | 0.64617 (14) | 0.0308 (7) | |
H116 | −0.3365 | 0.0361 | 0.6536 | 0.037* | |
C117 | −0.1991 (2) | 0.07481 (16) | 0.63996 (13) | 0.0249 (6) | |
H117 | −0.1511 | 0.0271 | 0.6426 | 0.030* | |
C118 | 0.3829 (3) | 0.3607 (2) | 0.24672 (16) | 0.0421 (9) | |
H118 | 0.3154 | 0.3673 | 0.2285 | 0.050* | |
C119 | 0.4170 (3) | 0.4222 (2) | 0.26757 (17) | 0.0425 (9) | |
H119 | 0.3728 | 0.4711 | 0.2638 | 0.051* | |
C120 | 0.5155 (3) | 0.4120 (2) | 0.29381 (17) | 0.0420 (9) | |
H120 | 0.5394 | 0.4542 | 0.3077 | 0.050* | |
C121 | 0.5789 (3) | 0.3412 (2) | 0.29997 (17) | 0.0428 (9) | |
H121 | 0.6463 | 0.3343 | 0.3184 | 0.051* | |
C122 | 0.5445 (3) | 0.2800 (2) | 0.27924 (19) | 0.0483 (10) | |
H122 | 0.5883 | 0.2309 | 0.2835 | 0.058* | |
C123 | 0.4472 (3) | 0.2900 (2) | 0.25258 (18) | 0.0466 (9) | |
H123 | 0.4242 | 0.2478 | 0.2381 | 0.056* | |
C124 | −0.4182 (6) | 0.3112 (3) | −0.1971 (3) | 0.103 (2) | |
H124 | −0.3752 | 0.2960 | −0.1641 | 0.124* | |
C125 | −0.3828 (6) | 0.3547 (4) | −0.2418 (3) | 0.118 (3) | |
H125 | −0.3145 | 0.3677 | −0.2400 | 0.141* | |
C126 | −0.4465 (5) | 0.3778 (3) | −0.2874 (3) | 0.0836 (17) | |
H126 | −0.4232 | 0.4088 | −0.3167 | 0.100* | |
C127 | −0.5429 (4) | 0.3582 (3) | −0.2927 (2) | 0.0693 (14) | |
H127 | −0.5862 | 0.3739 | −0.3255 | 0.083* | |
C128 | −0.5753 (4) | 0.3155 (3) | −0.2497 (3) | 0.0844 (17) | |
H128 | −0.6426 | 0.3011 | −0.2523 | 0.101* | |
C129 | −0.5119 (5) | 0.2919 (3) | −0.2014 (3) | 0.0929 (19) | |
H129 | −0.5363 | 0.2620 | −0.1717 | 0.111* | |
O1 | 0.29683 (17) | 0.20155 (12) | 0.16661 (10) | 0.0333 (5) | |
O2 | −0.01867 (18) | 0.18177 (11) | 0.20206 (9) | 0.0274 (5) | |
O3 | −0.07439 (19) | 0.33201 (11) | 0.68894 (10) | 0.0328 (5) | |
O4 | 0.24602 (18) | 0.21534 (11) | 0.67749 (9) | 0.0330 (5) | |
P1 | 0.16134 (5) | 0.11139 (3) | 0.04946 (3) | 0.01610 (14) | |
P2 | 0.16596 (5) | 0.31656 (3) | 0.01343 (3) | 0.01513 (14) | |
P3 | −0.05951 (5) | 0.22916 (4) | 0.02246 (3) | 0.01666 (15) | |
P4 | 0.02454 (5) | 0.36378 (3) | 0.13046 (3) | 0.01466 (14) | |
P5 | 0.15145 (5) | 0.13630 (3) | 0.51568 (3) | 0.01438 (14) | |
P6 | −0.06789 (5) | 0.30062 (4) | 0.50950 (3) | 0.01712 (15) | |
P7 | 0.15107 (5) | 0.33925 (3) | 0.55260 (3) | 0.01510 (14) | |
P8 | −0.01016 (5) | 0.13389 (3) | 0.62530 (3) | 0.01491 (14) | |
W1 | 0.092175 (8) | 0.237475 (5) | 0.090426 (4) | 0.01303 (4) | |
W2 | 0.063529 (8) | 0.239684 (5) | 0.587227 (4) | 0.01369 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0218 (14) | 0.0192 (13) | 0.0226 (16) | −0.0069 (10) | −0.0026 (13) | −0.0053 (11) |
C2 | 0.0208 (14) | 0.0253 (14) | 0.0207 (15) | −0.0072 (11) | −0.0040 (12) | −0.0019 (11) |
C3 | 0.0197 (13) | 0.0169 (12) | 0.0177 (15) | −0.0062 (10) | −0.0007 (12) | 0.0019 (10) |
C4 | 0.0195 (13) | 0.0144 (12) | 0.0196 (15) | −0.0049 (10) | 0.0010 (12) | −0.0022 (10) |
C5 | 0.0294 (15) | 0.0146 (12) | 0.0181 (15) | −0.0074 (10) | 0.0021 (13) | −0.0017 (10) |
C6 | 0.0232 (14) | 0.0139 (12) | 0.0193 (16) | −0.0055 (10) | −0.0043 (13) | −0.0030 (11) |
C7 | 0.0231 (14) | 0.0154 (12) | 0.0199 (15) | −0.0049 (10) | −0.0018 (12) | 0.0018 (11) |
C8 | 0.0247 (15) | 0.0325 (15) | 0.0220 (16) | −0.0078 (12) | −0.0041 (13) | −0.0053 (12) |
C9 | 0.0226 (16) | 0.0487 (19) | 0.036 (2) | −0.0107 (14) | −0.0030 (15) | −0.0049 (15) |
C10 | 0.0285 (17) | 0.0375 (17) | 0.0324 (19) | −0.0059 (13) | 0.0084 (15) | −0.0030 (14) |
C11 | 0.0342 (17) | 0.0303 (15) | 0.0231 (17) | −0.0061 (13) | 0.0027 (14) | −0.0054 (13) |
C12 | 0.0289 (16) | 0.0267 (14) | 0.0234 (16) | −0.0096 (12) | −0.0010 (14) | −0.0057 (12) |
C13 | 0.0183 (14) | 0.0199 (13) | 0.0288 (17) | −0.0062 (10) | −0.0030 (13) | 0.0052 (11) |
C14 | 0.0335 (17) | 0.0203 (14) | 0.0356 (19) | −0.0069 (12) | −0.0071 (15) | 0.0013 (12) |
C15 | 0.0358 (18) | 0.0200 (15) | 0.060 (3) | −0.0083 (12) | −0.0117 (18) | 0.0071 (15) |
C16 | 0.0330 (18) | 0.0320 (17) | 0.057 (3) | −0.0088 (13) | −0.0124 (18) | 0.0254 (16) |
C17 | 0.0326 (18) | 0.0431 (19) | 0.0295 (19) | −0.0043 (14) | −0.0025 (16) | 0.0157 (15) |
C18 | 0.0252 (15) | 0.0265 (15) | 0.0302 (18) | −0.0008 (12) | −0.0039 (14) | 0.0070 (13) |
C19 | 0.0207 (14) | 0.0188 (13) | 0.0222 (16) | −0.0042 (10) | 0.0009 (13) | 0.0002 (11) |
C20 | 0.0218 (15) | 0.0273 (14) | 0.0272 (17) | −0.0090 (11) | −0.0014 (13) | 0.0033 (12) |
C21 | 0.0223 (15) | 0.0399 (17) | 0.038 (2) | −0.0123 (13) | −0.0078 (15) | 0.0021 (14) |
C22 | 0.0234 (16) | 0.0355 (17) | 0.054 (2) | −0.0155 (13) | −0.0048 (17) | 0.0040 (16) |
C23 | 0.0335 (18) | 0.049 (2) | 0.042 (2) | −0.0225 (15) | 0.0093 (17) | 0.0088 (16) |
C24 | 0.0322 (17) | 0.0410 (18) | 0.0270 (18) | −0.0160 (14) | 0.0018 (15) | 0.0069 (14) |
C25 | 0.0317 (16) | 0.0162 (12) | 0.0168 (15) | −0.0102 (11) | 0.0021 (13) | 0.0007 (11) |
C26 | 0.0411 (18) | 0.0255 (15) | 0.0205 (16) | −0.0067 (13) | 0.0062 (15) | −0.0022 (12) |
C27 | 0.066 (2) | 0.0320 (17) | 0.0220 (18) | −0.0074 (16) | 0.0117 (17) | −0.0074 (14) |
C28 | 0.076 (3) | 0.0399 (19) | 0.0130 (16) | −0.0236 (17) | −0.0001 (18) | −0.0038 (13) |
C29 | 0.052 (2) | 0.0356 (17) | 0.0213 (17) | −0.0173 (15) | −0.0071 (16) | 0.0046 (13) |
C30 | 0.0353 (17) | 0.0232 (14) | 0.0178 (15) | −0.0099 (12) | −0.0026 (14) | 0.0005 (11) |
C31 | 0.0189 (14) | 0.0263 (14) | 0.0231 (16) | −0.0104 (11) | −0.0080 (13) | 0.0060 (12) |
C32 | 0.0340 (17) | 0.0376 (17) | 0.0232 (17) | −0.0090 (13) | −0.0073 (15) | 0.0024 (13) |
C33 | 0.045 (2) | 0.051 (2) | 0.0238 (18) | −0.0133 (16) | −0.0157 (17) | 0.0115 (15) |
C34 | 0.0396 (19) | 0.0384 (18) | 0.042 (2) | −0.0129 (14) | −0.0210 (18) | 0.0223 (15) |
C35 | 0.0291 (16) | 0.0254 (15) | 0.045 (2) | −0.0098 (12) | −0.0121 (16) | 0.0103 (14) |
C36 | 0.0265 (15) | 0.0257 (14) | 0.0256 (17) | −0.0115 (11) | −0.0068 (14) | 0.0029 (12) |
C37 | 0.0197 (14) | 0.0193 (13) | 0.0219 (15) | −0.0073 (10) | −0.0015 (12) | −0.0043 (11) |
C38 | 0.0232 (15) | 0.0232 (14) | 0.0330 (18) | −0.0069 (11) | −0.0058 (14) | 0.0024 (12) |
C39 | 0.0212 (15) | 0.0329 (16) | 0.048 (2) | −0.0093 (12) | −0.0043 (15) | 0.0025 (15) |
C40 | 0.0285 (17) | 0.0412 (18) | 0.044 (2) | −0.0196 (14) | 0.0055 (16) | 0.0016 (15) |
C41 | 0.0360 (18) | 0.0374 (17) | 0.0307 (19) | −0.0168 (14) | −0.0036 (16) | 0.0070 (14) |
C42 | 0.0217 (14) | 0.0280 (14) | 0.0258 (17) | −0.0099 (11) | −0.0057 (13) | 0.0029 (12) |
C43 | 0.0198 (14) | 0.0273 (14) | 0.0114 (14) | −0.0043 (11) | −0.0009 (12) | −0.0019 (11) |
C44 | 0.0243 (15) | 0.0243 (14) | 0.0244 (16) | −0.0032 (11) | 0.0027 (13) | −0.0026 (12) |
C45 | 0.0307 (17) | 0.0369 (17) | 0.0319 (19) | 0.0037 (14) | 0.0023 (15) | 0.0026 (14) |
C46 | 0.0213 (16) | 0.054 (2) | 0.0308 (19) | −0.0011 (14) | 0.0033 (15) | −0.0004 (16) |
C47 | 0.0244 (16) | 0.0479 (19) | 0.033 (2) | −0.0152 (14) | 0.0017 (15) | 0.0007 (15) |
C48 | 0.0236 (15) | 0.0292 (15) | 0.0276 (17) | −0.0080 (12) | 0.0026 (14) | −0.0020 (12) |
C49 | 0.0158 (13) | 0.0210 (13) | 0.0172 (14) | −0.0020 (10) | −0.0013 (12) | −0.0045 (11) |
C50 | 0.0316 (16) | 0.0225 (14) | 0.0155 (15) | −0.0080 (11) | −0.0021 (13) | −0.0033 (11) |
C51 | 0.0408 (18) | 0.0299 (15) | 0.0160 (16) | −0.0083 (13) | −0.0051 (14) | 0.0011 (12) |
C52 | 0.0352 (17) | 0.0323 (16) | 0.0208 (16) | −0.0016 (13) | −0.0088 (14) | −0.0102 (13) |
C53 | 0.0394 (18) | 0.0220 (14) | 0.0314 (18) | −0.0025 (12) | −0.0114 (15) | −0.0085 (13) |
C54 | 0.0340 (17) | 0.0184 (13) | 0.0251 (17) | −0.0017 (11) | −0.0074 (14) | −0.0012 (12) |
C55 | 0.0304 (18) | 0.064 (2) | 0.0246 (19) | −0.0026 (16) | −0.0005 (16) | 0.0027 (16) |
C56 | 0.052 (2) | 0.068 (3) | 0.031 (2) | −0.031 (2) | 0.0083 (19) | −0.0064 (18) |
C57 | 0.073 (3) | 0.0353 (19) | 0.045 (2) | −0.0029 (18) | 0.015 (2) | −0.0018 (17) |
C58 | 0.0314 (19) | 0.058 (2) | 0.042 (2) | 0.0119 (17) | 0.0049 (18) | 0.0015 (18) |
C59 | 0.0306 (17) | 0.054 (2) | 0.0283 (19) | −0.0117 (15) | 0.0050 (16) | 0.0002 (16) |
C60 | 0.0406 (19) | 0.0377 (17) | 0.0240 (18) | −0.0021 (14) | 0.0037 (16) | 0.0002 (14) |
C64 | 0.0196 (13) | 0.0153 (12) | 0.0176 (14) | −0.0040 (10) | −0.0021 (12) | −0.0021 (10) |
C65 | 0.0211 (14) | 0.0163 (12) | 0.0170 (14) | −0.0071 (10) | 0.0021 (12) | −0.0004 (10) |
C66 | 0.0195 (14) | 0.0145 (12) | 0.0239 (16) | −0.0020 (10) | 0.0010 (12) | 0.0030 (11) |
C67 | 0.0217 (14) | 0.0227 (13) | 0.0206 (15) | −0.0020 (11) | −0.0030 (13) | 0.0049 (11) |
C68 | 0.0283 (15) | 0.0190 (13) | 0.0189 (15) | −0.0082 (11) | −0.0008 (13) | 0.0068 (11) |
C69 | 0.0258 (15) | 0.0140 (12) | 0.0154 (14) | −0.0034 (10) | 0.0029 (12) | −0.0028 (10) |
C70 | 0.0160 (13) | 0.0191 (13) | 0.0168 (14) | −0.0028 (10) | 0.0035 (12) | 0.0020 (11) |
C71 | 0.0214 (15) | 0.0328 (15) | 0.0238 (17) | 0.0030 (12) | −0.0006 (13) | −0.0041 (13) |
C72 | 0.0258 (16) | 0.0489 (19) | 0.0239 (17) | 0.0061 (14) | −0.0044 (14) | 0.0035 (14) |
C73 | 0.0215 (15) | 0.0303 (16) | 0.038 (2) | 0.0093 (12) | 0.0035 (15) | 0.0074 (14) |
C74 | 0.0283 (16) | 0.0224 (14) | 0.0351 (19) | 0.0028 (12) | 0.0067 (15) | −0.0015 (13) |
C75 | 0.0251 (15) | 0.0213 (13) | 0.0259 (17) | −0.0019 (11) | −0.0015 (13) | −0.0010 (12) |
C76 | 0.0228 (14) | 0.0108 (11) | 0.0160 (14) | 0.0011 (10) | 0.0011 (12) | −0.0007 (10) |
C77 | 0.0223 (14) | 0.0204 (13) | 0.0207 (15) | −0.0024 (10) | −0.0016 (13) | 0.0024 (11) |
C78 | 0.0361 (18) | 0.0257 (14) | 0.0199 (16) | −0.0031 (12) | −0.0060 (14) | 0.0019 (12) |
C79 | 0.0430 (19) | 0.0312 (16) | 0.0132 (15) | −0.0029 (13) | 0.0035 (14) | 0.0022 (12) |
C80 | 0.0295 (16) | 0.0302 (15) | 0.0253 (17) | −0.0053 (12) | 0.0070 (14) | 0.0025 (13) |
C81 | 0.0249 (15) | 0.0229 (14) | 0.0211 (16) | −0.0044 (11) | 0.0012 (13) | 0.0004 (11) |
C82 | 0.0181 (13) | 0.0198 (13) | 0.0229 (16) | 0.0015 (10) | −0.0058 (12) | −0.0040 (11) |
C83 | 0.0300 (16) | 0.0292 (15) | 0.0229 (17) | −0.0034 (12) | −0.0035 (14) | 0.0006 (12) |
C84 | 0.0386 (19) | 0.0427 (19) | 0.0253 (18) | 0.0019 (15) | −0.0106 (16) | −0.0066 (14) |
C85 | 0.0344 (18) | 0.0402 (18) | 0.043 (2) | 0.0008 (14) | −0.0193 (17) | −0.0162 (16) |
C86 | 0.0262 (16) | 0.0283 (15) | 0.045 (2) | −0.0052 (12) | −0.0087 (15) | −0.0077 (14) |
C87 | 0.0224 (15) | 0.0247 (14) | 0.0289 (17) | −0.0008 (11) | −0.0038 (14) | −0.0013 (12) |
C88 | 0.0215 (14) | 0.0174 (13) | 0.0207 (15) | −0.0029 (10) | 0.0006 (12) | 0.0050 (11) |
C89 | 0.0257 (15) | 0.0238 (14) | 0.0310 (18) | −0.0018 (11) | −0.0043 (14) | −0.0021 (12) |
C90 | 0.0235 (16) | 0.0356 (17) | 0.042 (2) | 0.0007 (13) | −0.0042 (15) | −0.0008 (15) |
C91 | 0.0283 (17) | 0.0301 (16) | 0.040 (2) | 0.0052 (13) | 0.0042 (15) | −0.0007 (14) |
C92 | 0.0323 (17) | 0.0216 (14) | 0.0320 (18) | −0.0027 (12) | 0.0037 (15) | −0.0037 (12) |
C93 | 0.0235 (15) | 0.0217 (14) | 0.0257 (17) | −0.0039 (11) | −0.0010 (13) | 0.0008 (12) |
C94 | 0.0223 (14) | 0.0164 (12) | 0.0212 (15) | −0.0044 (10) | −0.0030 (12) | −0.0025 (11) |
C95 | 0.0301 (16) | 0.0295 (15) | 0.0269 (18) | −0.0129 (12) | 0.0028 (14) | −0.0060 (13) |
C96 | 0.0389 (18) | 0.0427 (18) | 0.0253 (18) | −0.0156 (14) | 0.0052 (16) | −0.0153 (14) |
C97 | 0.0383 (18) | 0.0281 (16) | 0.040 (2) | −0.0098 (13) | −0.0069 (16) | −0.0133 (14) |
C98 | 0.047 (2) | 0.0267 (16) | 0.040 (2) | −0.0196 (14) | −0.0122 (17) | 0.0040 (14) |
C99 | 0.0434 (19) | 0.0240 (14) | 0.0233 (17) | −0.0138 (13) | −0.0054 (15) | 0.0022 (12) |
C100 | 0.0208 (14) | 0.0142 (12) | 0.0221 (15) | −0.0045 (10) | −0.0009 (12) | −0.0023 (10) |
C101 | 0.0279 (16) | 0.0233 (14) | 0.0227 (16) | −0.0016 (11) | −0.0055 (13) | 0.0013 (12) |
C102 | 0.0220 (15) | 0.0295 (15) | 0.038 (2) | −0.0007 (12) | −0.0041 (15) | −0.0015 (14) |
C103 | 0.0237 (16) | 0.0319 (16) | 0.041 (2) | −0.0066 (12) | 0.0068 (15) | −0.0082 (14) |
C104 | 0.0310 (16) | 0.0303 (15) | 0.0244 (17) | −0.0074 (12) | 0.0058 (14) | 0.0003 (13) |
C105 | 0.0226 (15) | 0.0251 (14) | 0.0236 (16) | −0.0031 (11) | 0.0002 (13) | 0.0044 (12) |
C106 | 0.0181 (13) | 0.0222 (13) | 0.0161 (14) | −0.0064 (10) | 0.0007 (12) | 0.0018 (11) |
C107 | 0.0268 (15) | 0.0216 (13) | 0.0241 (16) | −0.0105 (11) | −0.0045 (13) | 0.0032 (11) |
C108 | 0.0314 (17) | 0.0268 (15) | 0.0314 (18) | −0.0110 (12) | −0.0084 (15) | 0.0119 (13) |
C109 | 0.0334 (17) | 0.0404 (17) | 0.0176 (16) | −0.0130 (13) | −0.0054 (14) | 0.0105 (13) |
C110 | 0.0434 (19) | 0.0325 (16) | 0.0190 (16) | −0.0109 (14) | −0.0004 (15) | −0.0021 (13) |
C111 | 0.0363 (17) | 0.0215 (14) | 0.0177 (15) | −0.0073 (12) | −0.0001 (14) | 0.0028 (11) |
C112 | 0.0185 (13) | 0.0267 (14) | 0.0105 (14) | −0.0053 (11) | 0.0012 (11) | 0.0004 (11) |
C113 | 0.0263 (16) | 0.0297 (15) | 0.0288 (18) | −0.0042 (12) | 0.0009 (14) | 0.0033 (13) |
C114 | 0.0239 (16) | 0.0437 (19) | 0.042 (2) | 0.0049 (14) | −0.0024 (16) | 0.0016 (16) |
C115 | 0.0193 (16) | 0.060 (2) | 0.034 (2) | −0.0090 (15) | 0.0035 (15) | 0.0013 (17) |
C116 | 0.0290 (17) | 0.0443 (18) | 0.0238 (17) | −0.0190 (14) | 0.0023 (14) | 0.0016 (14) |
C117 | 0.0268 (15) | 0.0286 (15) | 0.0204 (16) | −0.0088 (12) | −0.0009 (13) | 0.0028 (12) |
C118 | 0.0359 (19) | 0.060 (2) | 0.030 (2) | −0.0098 (16) | −0.0018 (17) | 0.0007 (17) |
C119 | 0.043 (2) | 0.0421 (19) | 0.040 (2) | −0.0055 (15) | 0.0084 (18) | 0.0002 (16) |
C120 | 0.042 (2) | 0.050 (2) | 0.038 (2) | −0.0206 (16) | 0.0073 (18) | −0.0062 (17) |
C121 | 0.0305 (18) | 0.060 (2) | 0.039 (2) | −0.0124 (16) | 0.0009 (17) | −0.0013 (18) |
C122 | 0.043 (2) | 0.044 (2) | 0.055 (3) | −0.0024 (16) | −0.002 (2) | −0.0023 (18) |
C123 | 0.052 (2) | 0.049 (2) | 0.043 (2) | −0.0176 (17) | −0.0019 (19) | −0.0112 (17) |
C124 | 0.120 (5) | 0.096 (4) | 0.115 (5) | −0.061 (4) | −0.063 (5) | 0.043 (4) |
C125 | 0.124 (5) | 0.121 (5) | 0.138 (6) | −0.084 (4) | −0.078 (5) | 0.053 (5) |
C126 | 0.117 (5) | 0.056 (3) | 0.086 (4) | −0.034 (3) | −0.032 (4) | 0.015 (3) |
C127 | 0.059 (3) | 0.062 (3) | 0.077 (4) | 0.011 (2) | −0.013 (3) | −0.011 (3) |
C128 | 0.054 (3) | 0.104 (4) | 0.094 (5) | −0.016 (3) | −0.005 (3) | −0.003 (4) |
C129 | 0.082 (4) | 0.108 (5) | 0.096 (5) | −0.039 (3) | −0.008 (4) | 0.028 (4) |
O1 | 0.0321 (12) | 0.0384 (12) | 0.0308 (13) | −0.0085 (9) | −0.0188 (11) | 0.0073 (10) |
O2 | 0.0380 (12) | 0.0298 (11) | 0.0173 (12) | −0.0155 (9) | 0.0055 (10) | 0.0034 (9) |
O3 | 0.0442 (13) | 0.0253 (11) | 0.0265 (12) | −0.0047 (9) | 0.0135 (11) | −0.0078 (9) |
O4 | 0.0388 (13) | 0.0332 (11) | 0.0254 (12) | −0.0016 (9) | −0.0150 (11) | −0.0031 (9) |
P1 | 0.0188 (3) | 0.0137 (3) | 0.0166 (4) | −0.0049 (2) | −0.0021 (3) | −0.0009 (3) |
P2 | 0.0192 (3) | 0.0145 (3) | 0.0125 (3) | −0.0056 (2) | −0.0001 (3) | 0.0008 (2) |
P3 | 0.0184 (3) | 0.0173 (3) | 0.0154 (4) | −0.0057 (2) | −0.0049 (3) | 0.0003 (3) |
P4 | 0.0178 (3) | 0.0138 (3) | 0.0127 (3) | −0.0041 (2) | −0.0007 (3) | −0.0009 (2) |
P5 | 0.0161 (3) | 0.0131 (3) | 0.0135 (3) | −0.0021 (2) | −0.0009 (3) | −0.0006 (2) |
P6 | 0.0180 (3) | 0.0162 (3) | 0.0166 (4) | −0.0023 (2) | −0.0013 (3) | −0.0001 (3) |
P7 | 0.0192 (3) | 0.0117 (3) | 0.0143 (4) | −0.0034 (2) | −0.0006 (3) | 0.0014 (2) |
P8 | 0.0186 (3) | 0.0133 (3) | 0.0133 (3) | −0.0044 (2) | 0.0006 (3) | 0.0001 (2) |
W1 | 0.01676 (6) | 0.01236 (5) | 0.01092 (6) | −0.00498 (4) | −0.00204 (4) | 0.00010 (4) |
W2 | 0.01794 (6) | 0.01075 (5) | 0.01221 (6) | −0.00287 (4) | 0.00012 (4) | −0.00031 (4) |
C1—C2 | 1.532 (4) | C68—W2 | 1.974 (3) |
C1—P1 | 1.850 (3) | C69—O4 | 1.175 (3) |
C2—P3 | 1.861 (3) | C69—W2 | 1.945 (3) |
C3—C4 | 1.530 (4) | C70—C71 | 1.388 (4) |
C3—P2 | 1.855 (3) | C70—C75 | 1.401 (4) |
C4—P4 | 1.853 (3) | C70—P5 | 1.854 (3) |
C5—O1 | 1.167 (3) | C71—C72 | 1.401 (4) |
C5—W1 | 1.961 (3) | C72—C73 | 1.382 (5) |
C6—O2 | 1.175 (4) | C73—C74 | 1.383 (5) |
C6—W1 | 1.956 (3) | C74—C75 | 1.382 (4) |
C7—C12 | 1.396 (4) | C76—C77 | 1.395 (4) |
C7—C8 | 1.398 (4) | C76—C81 | 1.400 (4) |
C7—P1 | 1.835 (3) | C76—P5 | 1.847 (3) |
C8—C9 | 1.390 (5) | C77—C78 | 1.405 (4) |
C9—C10 | 1.391 (5) | C78—C79 | 1.372 (5) |
C10—C11 | 1.375 (4) | C79—C80 | 1.387 (4) |
C11—C12 | 1.389 (4) | C80—C81 | 1.396 (4) |
C13—C18 | 1.385 (4) | C82—C87 | 1.396 (4) |
C13—C14 | 1.402 (4) | C82—C83 | 1.399 (4) |
C13—P1 | 1.853 (3) | C82—P6 | 1.849 (3) |
C14—C15 | 1.398 (4) | C83—C84 | 1.394 (4) |
C15—C16 | 1.385 (5) | C84—C85 | 1.374 (5) |
C16—C17 | 1.379 (5) | C85—C86 | 1.395 (5) |
C17—C18 | 1.402 (4) | C86—C87 | 1.391 (4) |
C19—C24 | 1.382 (5) | C88—C89 | 1.388 (4) |
C19—C20 | 1.399 (4) | C88—C93 | 1.404 (4) |
C19—P2 | 1.848 (3) | C88—P6 | 1.860 (3) |
C20—C21 | 1.398 (4) | C89—C90 | 1.399 (4) |
C21—C22 | 1.379 (5) | C90—C91 | 1.377 (5) |
C22—C23 | 1.382 (5) | C91—C92 | 1.390 (4) |
C23—C24 | 1.397 (5) | C92—C93 | 1.383 (4) |
C25—C30 | 1.394 (4) | C94—C95 | 1.392 (4) |
C25—C26 | 1.401 (4) | C94—C99 | 1.394 (4) |
C25—P2 | 1.841 (3) | C94—P7 | 1.851 (3) |
C26—C27 | 1.390 (4) | C95—C96 | 1.396 (4) |
C27—C28 | 1.385 (5) | C96—C97 | 1.375 (5) |
C28—C29 | 1.370 (5) | C97—C98 | 1.390 (5) |
C29—C30 | 1.404 (4) | C98—C99 | 1.392 (4) |
C31—C32 | 1.393 (4) | C100—C105 | 1.387 (4) |
C31—C36 | 1.403 (4) | C100—C101 | 1.401 (4) |
C31—P3 | 1.853 (3) | C100—P7 | 1.845 (3) |
C32—C33 | 1.404 (4) | C101—C102 | 1.387 (4) |
C33—C34 | 1.390 (5) | C102—C103 | 1.379 (5) |
C34—C35 | 1.389 (5) | C103—C104 | 1.391 (4) |
C35—C36 | 1.397 (4) | C104—C105 | 1.389 (4) |
C37—C38 | 1.398 (4) | C106—C111 | 1.393 (4) |
C37—C42 | 1.402 (4) | C106—C107 | 1.403 (4) |
C37—P3 | 1.846 (3) | C106—P8 | 1.853 (3) |
C38—C39 | 1.384 (5) | C107—C108 | 1.395 (4) |
C39—C40 | 1.389 (5) | C108—C109 | 1.388 (4) |
C40—C41 | 1.386 (5) | C109—C110 | 1.383 (4) |
C41—C42 | 1.380 (5) | C110—C111 | 1.393 (4) |
C43—C48 | 1.390 (4) | C112—C117 | 1.392 (4) |
C43—C44 | 1.398 (4) | C112—C113 | 1.392 (4) |
C43—P4 | 1.852 (3) | C112—P8 | 1.846 (3) |
C44—C45 | 1.386 (4) | C113—C114 | 1.385 (5) |
C45—C46 | 1.372 (5) | C114—C115 | 1.371 (5) |
C46—C47 | 1.385 (5) | C115—C116 | 1.386 (4) |
C47—C48 | 1.388 (4) | C116—C117 | 1.380 (4) |
C49—C54 | 1.396 (4) | C118—C123 | 1.374 (5) |
C49—C50 | 1.401 (4) | C118—C119 | 1.386 (5) |
C49—P4 | 1.849 (3) | C119—C120 | 1.380 (5) |
C50—C51 | 1.397 (4) | C120—C121 | 1.373 (5) |
C51—C52 | 1.382 (4) | C121—C122 | 1.382 (5) |
C52—C53 | 1.382 (5) | C122—C123 | 1.372 (5) |
C53—C54 | 1.393 (4) | C124—C129 | 1.318 (8) |
C55—C60 | 1.369 (5) | C124—C125 | 1.404 (9) |
C55—C56 | 1.376 (5) | C125—C126 | 1.349 (7) |
C56—C57 | 1.388 (6) | C126—C127 | 1.357 (7) |
C57—C58 | 1.362 (6) | C127—C128 | 1.353 (8) |
C58—C59 | 1.382 (5) | C128—C129 | 1.397 (8) |
C59—C60 | 1.369 (5) | P1—W1 | 2.4613 (9) |
C64—C65 | 1.528 (4) | P2—W1 | 2.5391 (9) |
C64—P5 | 1.848 (3) | P3—W1 | 2.5508 (8) |
C65—P8 | 1.856 (3) | P4—W1 | 2.4542 (8) |
C66—C67 | 1.526 (4) | P5—W2 | 2.5502 (9) |
C66—P7 | 1.851 (3) | P6—W2 | 2.5560 (9) |
C67—P6 | 1.855 (3) | P7—W2 | 2.4367 (9) |
C68—O3 | 1.159 (4) | P8—W2 | 2.4577 (9) |
C2—C1—P1 | 109.81 (18) | C97—C96—C95 | 120.2 (3) |
C1—C2—P3 | 109.37 (19) | C96—C97—C98 | 119.6 (3) |
C4—C3—P2 | 109.13 (17) | C97—C98—C99 | 120.3 (3) |
C3—C4—P4 | 110.74 (17) | C98—C99—C94 | 120.5 (3) |
O1—C5—W1 | 175.2 (2) | C105—C100—C101 | 118.8 (3) |
O2—C6—W1 | 175.1 (2) | C105—C100—P7 | 123.4 (2) |
C12—C7—C8 | 117.6 (3) | C101—C100—P7 | 117.8 (2) |
C12—C7—P1 | 124.6 (2) | C102—C101—C100 | 119.8 (3) |
C8—C7—P1 | 117.7 (2) | C103—C102—C101 | 121.0 (3) |
C9—C8—C7 | 120.4 (3) | C102—C103—C104 | 119.6 (3) |
C8—C9—C10 | 121.0 (3) | C105—C104—C103 | 119.6 (3) |
C11—C10—C9 | 119.1 (3) | C100—C105—C104 | 121.2 (3) |
C10—C11—C12 | 120.2 (3) | C111—C106—C107 | 117.8 (3) |
C11—C12—C7 | 121.7 (3) | C111—C106—P8 | 120.2 (2) |
C18—C13—C14 | 118.8 (3) | C107—C106—P8 | 121.9 (2) |
C18—C13—P1 | 121.6 (2) | C108—C107—C106 | 120.9 (3) |
C14—C13—P1 | 119.6 (2) | C109—C108—C107 | 120.1 (3) |
C15—C14—C13 | 120.0 (3) | C110—C109—C108 | 119.6 (3) |
C16—C15—C14 | 120.5 (3) | C109—C110—C111 | 120.2 (3) |
C17—C16—C15 | 119.8 (3) | C106—C111—C110 | 121.3 (3) |
C16—C17—C18 | 120.1 (3) | C117—C112—C113 | 118.2 (3) |
C13—C18—C17 | 120.8 (3) | C117—C112—P8 | 122.0 (2) |
C24—C19—C20 | 118.3 (3) | C113—C112—P8 | 119.7 (2) |
C24—C19—P2 | 122.1 (2) | C114—C113—C112 | 120.5 (3) |
C20—C19—P2 | 119.1 (2) | C115—C114—C113 | 120.5 (3) |
C21—C20—C19 | 120.7 (3) | C114—C115—C116 | 119.8 (3) |
C22—C21—C20 | 120.0 (3) | C117—C116—C115 | 119.9 (3) |
C21—C22—C23 | 119.9 (3) | C116—C117—C112 | 121.1 (3) |
C22—C23—C24 | 120.0 (4) | C123—C118—C119 | 119.7 (3) |
C19—C24—C23 | 121.1 (3) | C120—C119—C118 | 119.8 (3) |
C30—C25—C26 | 118.0 (3) | C121—C120—C119 | 120.3 (3) |
C30—C25—P2 | 123.1 (2) | C120—C121—C122 | 119.8 (3) |
C26—C25—P2 | 118.9 (2) | C123—C122—C121 | 120.1 (3) |
C27—C26—C25 | 120.4 (3) | C122—C123—C118 | 120.4 (3) |
C28—C27—C26 | 120.8 (3) | C129—C124—C125 | 119.1 (6) |
C29—C28—C27 | 119.5 (3) | C126—C125—C124 | 119.6 (6) |
C28—C29—C30 | 120.3 (3) | C125—C126—C127 | 122.0 (6) |
C25—C30—C29 | 120.9 (3) | C128—C127—C126 | 117.7 (5) |
C32—C31—C36 | 118.8 (3) | C127—C128—C129 | 121.4 (5) |
C32—C31—P3 | 122.6 (2) | C124—C129—C128 | 120.1 (6) |
C36—C31—P3 | 118.5 (2) | C7—P1—C1 | 102.98 (13) |
C31—C32—C33 | 120.8 (3) | C7—P1—C13 | 98.97 (13) |
C34—C33—C32 | 119.8 (3) | C1—P1—C13 | 99.83 (13) |
C35—C34—C33 | 119.8 (3) | C7—P1—W1 | 120.74 (9) |
C34—C35—C36 | 120.4 (3) | C1—P1—W1 | 110.39 (9) |
C35—C36—C31 | 120.3 (3) | C13—P1—W1 | 120.71 (10) |
C38—C37—C42 | 118.0 (3) | C25—P2—C19 | 101.09 (14) |
C38—C37—P3 | 122.5 (2) | C25—P2—C3 | 101.31 (12) |
C42—C37—P3 | 119.5 (2) | C19—P2—C3 | 97.66 (12) |
C39—C38—C37 | 120.9 (3) | C25—P2—W1 | 124.46 (9) |
C38—C39—C40 | 120.3 (3) | C19—P2—W1 | 121.28 (9) |
C41—C40—C39 | 119.5 (3) | C3—P2—W1 | 106.21 (10) |
C42—C41—C40 | 120.3 (3) | C37—P3—C31 | 99.22 (13) |
C41—C42—C37 | 121.0 (3) | C37—P3—C2 | 100.54 (13) |
C48—C43—C44 | 118.0 (3) | C31—P3—C2 | 101.38 (13) |
C48—C43—P4 | 118.8 (2) | C37—P3—W1 | 118.78 (9) |
C44—C43—P4 | 123.2 (2) | C31—P3—W1 | 126.42 (9) |
C45—C44—C43 | 121.1 (3) | C2—P3—W1 | 106.55 (9) |
C46—C45—C44 | 120.2 (3) | C49—P4—C43 | 97.63 (12) |
C45—C46—C47 | 119.7 (3) | C49—P4—C4 | 100.68 (12) |
C46—C47—C48 | 120.3 (3) | C43—P4—C4 | 103.80 (12) |
C47—C48—C43 | 120.8 (3) | C49—P4—W1 | 120.12 (8) |
C54—C49—C50 | 117.6 (2) | C43—P4—W1 | 120.20 (9) |
C54—C49—P4 | 122.2 (2) | C4—P4—W1 | 111.47 (9) |
C50—C49—P4 | 120.1 (2) | C76—P5—C64 | 101.57 (12) |
C51—C50—C49 | 121.1 (3) | C76—P5—C70 | 99.06 (12) |
C52—C51—C50 | 119.9 (3) | C64—P5—C70 | 96.01 (12) |
C51—C52—C53 | 120.1 (3) | C76—P5—W2 | 126.55 (8) |
C52—C53—C54 | 119.9 (3) | C64—P5—W2 | 105.40 (9) |
C53—C54—C49 | 121.4 (3) | C70—P5—W2 | 122.44 (9) |
C60—C55—C56 | 119.4 (3) | C82—P6—C67 | 100.46 (14) |
C55—C56—C57 | 120.1 (4) | C82—P6—C88 | 99.81 (12) |
C58—C57—C56 | 120.0 (4) | C67—P6—C88 | 100.76 (12) |
C57—C58—C59 | 119.8 (3) | C82—P6—W2 | 126.08 (8) |
C60—C59—C58 | 119.9 (3) | C67—P6—W2 | 107.07 (9) |
C55—C60—C59 | 120.8 (3) | C88—P6—W2 | 118.68 (9) |
C65—C64—P5 | 108.02 (17) | C100—P7—C66 | 103.15 (13) |
C64—C65—P8 | 109.74 (17) | C100—P7—C94 | 99.15 (13) |
C67—C66—P7 | 110.55 (17) | C66—P7—C94 | 99.15 (12) |
C66—C67—P6 | 111.2 (2) | C100—P7—W2 | 119.86 (8) |
O3—C68—W2 | 175.8 (2) | C66—P7—W2 | 111.28 (9) |
O4—C69—W2 | 173.7 (2) | C94—P7—W2 | 121.02 (10) |
C71—C70—C75 | 118.5 (2) | C112—P8—C106 | 97.90 (13) |
C71—C70—P5 | 122.5 (2) | C112—P8—C65 | 103.34 (12) |
C75—C70—P5 | 118.5 (2) | C106—P8—C65 | 100.96 (12) |
C70—C71—C72 | 120.4 (3) | C112—P8—W2 | 121.56 (9) |
C73—C72—C71 | 120.2 (3) | C106—P8—W2 | 119.08 (9) |
C72—C73—C74 | 119.8 (3) | C65—P8—W2 | 111.01 (9) |
C75—C74—C73 | 120.2 (3) | C6—W1—C5 | 85.14 (12) |
C74—C75—C70 | 120.9 (3) | C6—W1—P4 | 86.79 (7) |
C77—C76—C81 | 118.1 (3) | C5—W1—P4 | 93.28 (8) |
C77—C76—P5 | 123.8 (2) | C6—W1—P1 | 93.86 (7) |
C81—C76—P5 | 118.0 (2) | C5—W1—P1 | 86.65 (8) |
C76—C77—C78 | 120.8 (3) | P4—W1—P1 | 179.34 (3) |
C79—C78—C77 | 120.3 (3) | C6—W1—P2 | 165.95 (7) |
C78—C79—C80 | 119.7 (3) | C5—W1—P2 | 95.55 (9) |
C79—C80—C81 | 120.4 (3) | P4—W1—P2 | 79.16 (3) |
C80—C81—C76 | 120.6 (3) | P1—W1—P2 | 100.19 (3) |
C87—C82—C83 | 118.0 (3) | C6—W1—P3 | 93.74 (8) |
C87—C82—P6 | 118.3 (2) | C5—W1—P3 | 166.09 (7) |
C83—C82—P6 | 123.6 (2) | P4—W1—P3 | 100.51 (3) |
C84—C83—C82 | 121.0 (3) | P1—W1—P3 | 79.58 (3) |
C85—C84—C83 | 120.4 (3) | P2—W1—P3 | 88.89 (3) |
C84—C85—C86 | 119.4 (3) | C69—W2—C68 | 85.48 (11) |
C87—C86—C85 | 120.4 (3) | C69—W2—P7 | 84.13 (9) |
C86—C87—C82 | 120.7 (3) | C68—W2—P7 | 94.94 (8) |
C89—C88—C93 | 118.1 (3) | C69—W2—P8 | 91.53 (9) |
C89—C88—P6 | 122.5 (2) | C68—W2—P8 | 86.68 (8) |
C93—C88—P6 | 119.3 (2) | P7—W2—P8 | 175.23 (2) |
C88—C89—C90 | 120.9 (3) | C69—W2—P5 | 96.46 (8) |
C91—C90—C89 | 120.2 (3) | C68—W2—P5 | 165.38 (8) |
C90—C91—C92 | 119.5 (3) | P7—W2—P5 | 99.68 (3) |
C93—C92—C91 | 120.5 (3) | P8—W2—P5 | 78.80 (3) |
C92—C93—C88 | 120.7 (3) | C69—W2—P6 | 163.43 (8) |
C95—C94—C99 | 118.5 (3) | C68—W2—P6 | 91.79 (8) |
C95—C94—P7 | 121.4 (2) | P7—W2—P6 | 79.82 (3) |
C99—C94—P7 | 120.1 (2) | P8—W2—P6 | 104.65 (3) |
C94—C95—C96 | 120.9 (3) | P5—W2—P6 | 90.30 (3) |
P1—C1—C2—P3 | −54.7 (2) | C48—C43—P4—W1 | 25.0 (3) |
P2—C3—C4—P4 | −51.8 (2) | C44—C43—P4—W1 | −156.5 (2) |
C12—C7—C8—C9 | 0.3 (4) | C3—C4—P4—C49 | 159.78 (18) |
P1—C7—C8—C9 | −180.0 (2) | C3—C4—P4—C43 | −99.54 (19) |
C7—C8—C9—C10 | 0.5 (5) | C3—C4—P4—W1 | 31.24 (19) |
C8—C9—C10—C11 | −1.2 (5) | C77—C76—P5—C64 | 24.3 (2) |
C9—C10—C11—C12 | 0.9 (5) | C81—C76—P5—C64 | −152.83 (19) |
C10—C11—C12—C7 | −0.1 (5) | C77—C76—P5—C70 | 122.4 (2) |
C8—C7—C12—C11 | −0.5 (4) | C81—C76—P5—C70 | −54.7 (2) |
P1—C7—C12—C11 | 179.8 (2) | C77—C76—P5—W2 | −95.0 (2) |
C18—C13—C14—C15 | 0.6 (4) | C81—C76—P5—W2 | 87.9 (2) |
P1—C13—C14—C15 | −177.4 (2) | C65—C64—P5—C76 | 174.53 (16) |
C13—C14—C15—C16 | 0.0 (5) | C65—C64—P5—C70 | 73.97 (18) |
C14—C15—C16—C17 | −0.8 (5) | C65—C64—P5—W2 | −52.08 (17) |
C15—C16—C17—C18 | 0.8 (5) | C71—C70—P5—C76 | 147.0 (3) |
C14—C13—C18—C17 | −0.5 (5) | C75—C70—P5—C76 | −41.3 (3) |
P1—C13—C18—C17 | 177.5 (2) | C71—C70—P5—C64 | −110.3 (3) |
C16—C17—C18—C13 | −0.2 (5) | C75—C70—P5—C64 | 61.5 (3) |
C24—C19—C20—C21 | 1.1 (4) | C71—C70—P5—W2 | 2.3 (3) |
P2—C19—C20—C21 | −171.5 (2) | C75—C70—P5—W2 | 174.0 (2) |
C19—C20—C21—C22 | −0.9 (4) | C87—C82—P6—C67 | 174.6 (2) |
C20—C21—C22—C23 | −0.3 (5) | C83—C82—P6—C67 | −6.2 (3) |
C21—C22—C23—C24 | 1.2 (5) | C87—C82—P6—C88 | −82.5 (2) |
C20—C19—C24—C23 | −0.2 (4) | C83—C82—P6—C88 | 96.7 (2) |
P2—C19—C24—C23 | 172.2 (2) | C87—C82—P6—W2 | 54.3 (2) |
C22—C23—C24—C19 | −1.0 (5) | C83—C82—P6—W2 | −126.5 (2) |
C30—C25—C26—C27 | 0.0 (5) | C66—C67—P6—C82 | −173.17 (18) |
P2—C25—C26—C27 | 179.0 (3) | C66—C67—P6—C88 | 84.6 (2) |
C25—C26—C27—C28 | 0.9 (6) | C66—C67—P6—W2 | −40.08 (19) |
C26—C27—C28—C29 | −0.8 (6) | C89—C88—P6—C82 | 4.2 (3) |
C27—C28—C29—C30 | −0.2 (6) | C93—C88—P6—C82 | −175.7 (2) |
C26—C25—C30—C29 | −1.0 (4) | C89—C88—P6—C67 | 106.9 (3) |
P2—C25—C30—C29 | −180.0 (2) | C93—C88—P6—C67 | −73.0 (2) |
C28—C29—C30—C25 | 1.1 (5) | C89—C88—P6—W2 | −136.7 (2) |
C36—C31—C32—C33 | 0.7 (5) | C93—C88—P6—W2 | 43.4 (3) |
P3—C31—C32—C33 | 178.2 (3) | C105—C100—P7—C66 | −9.2 (3) |
C31—C32—C33—C34 | −0.8 (5) | C101—C100—P7—C66 | 171.0 (2) |
C32—C33—C34—C35 | 0.0 (5) | C105—C100—P7—C94 | −110.9 (2) |
C33—C34—C35—C36 | 1.0 (5) | C101—C100—P7—C94 | 69.3 (2) |
C34—C35—C36—C31 | −1.2 (5) | C105—C100—P7—W2 | 115.1 (2) |
C32—C31—C36—C35 | 0.3 (4) | C101—C100—P7—W2 | −64.7 (2) |
P3—C31—C36—C35 | −177.3 (2) | C67—C66—P7—C100 | 92.2 (2) |
C42—C37—C38—C39 | 0.1 (4) | C67—C66—P7—C94 | −166.1 (2) |
P3—C37—C38—C39 | 179.4 (2) | C67—C66—P7—W2 | −37.6 (2) |
C37—C38—C39—C40 | −1.0 (5) | C95—C94—P7—C100 | −137.1 (2) |
C38—C39—C40—C41 | 0.5 (5) | C99—C94—P7—C100 | 46.0 (2) |
C39—C40—C41—C42 | 0.8 (5) | C95—C94—P7—C66 | 117.8 (2) |
C40—C41—C42—C37 | −1.7 (5) | C99—C94—P7—C66 | −59.0 (2) |
C38—C37—C42—C41 | 1.2 (4) | C95—C94—P7—W2 | −3.9 (3) |
P3—C37—C42—C41 | −178.1 (2) | C99—C94—P7—W2 | 179.30 (19) |
C48—C43—C44—C45 | −1.0 (4) | C117—C112—P8—C106 | −61.8 (3) |
P4—C43—C44—C45 | −179.5 (2) | C113—C112—P8—C106 | 115.4 (2) |
C43—C44—C45—C46 | 0.3 (5) | C117—C112—P8—C65 | 41.5 (3) |
C44—C45—C46—C47 | 0.6 (5) | C113—C112—P8—C65 | −141.3 (2) |
C45—C46—C47—C48 | −0.9 (5) | C117—C112—P8—W2 | 166.9 (2) |
C46—C47—C48—C43 | 0.1 (5) | C113—C112—P8—W2 | −16.0 (3) |
C44—C43—C48—C47 | 0.8 (4) | C111—C106—P8—C112 | −92.9 (3) |
P4—C43—C48—C47 | 179.3 (2) | C107—C106—P8—C112 | 83.9 (3) |
C54—C49—C50—C51 | 1.5 (4) | C111—C106—P8—C65 | 161.8 (2) |
P4—C49—C50—C51 | −174.2 (2) | C107—C106—P8—C65 | −21.4 (3) |
C49—C50—C51—C52 | 0.0 (5) | C111—C106—P8—W2 | 40.1 (3) |
C50—C51—C52—C53 | −1.5 (5) | C107—C106—P8—W2 | −143.1 (2) |
C51—C52—C53—C54 | 1.4 (5) | C64—C65—P8—C112 | 98.2 (2) |
C52—C53—C54—C49 | 0.2 (5) | C64—C65—P8—C106 | −160.90 (18) |
C50—C49—C54—C53 | −1.6 (4) | C64—C65—P8—W2 | −33.7 (2) |
P4—C49—C54—C53 | 174.0 (2) | O2—C6—W1—C5 | 51 (3) |
C60—C55—C56—C57 | 1.2 (6) | O2—C6—W1—P4 | −43 (3) |
C55—C56—C57—C58 | −0.2 (6) | O2—C6—W1—P1 | 137 (3) |
C56—C57—C58—C59 | −0.7 (6) | O2—C6—W1—P2 | −43 (3) |
C57—C58—C59—C60 | 0.6 (6) | O2—C6—W1—P3 | −143 (3) |
C56—C55—C60—C59 | −1.3 (5) | O1—C5—W1—C6 | 52 (3) |
C58—C59—C60—C55 | 0.4 (5) | O1—C5—W1—P4 | 139 (3) |
P5—C64—C65—P8 | 55.6 (2) | O1—C5—W1—P1 | −42 (3) |
P7—C66—C67—P6 | 50.3 (2) | O1—C5—W1—P2 | −142 (3) |
C75—C70—C71—C72 | −1.0 (5) | O1—C5—W1—P3 | −34 (3) |
P5—C70—C71—C72 | 170.8 (3) | C49—P4—W1—C6 | 61.34 (13) |
C70—C71—C72—C73 | −0.7 (5) | C43—P4—W1—C6 | −59.68 (13) |
C71—C72—C73—C74 | 1.6 (5) | C4—P4—W1—C6 | 178.63 (12) |
C72—C73—C74—C75 | −0.9 (5) | C49—P4—W1—C5 | −23.60 (14) |
C73—C74—C75—C70 | −0.8 (5) | C43—P4—W1—C5 | −144.62 (14) |
C71—C70—C75—C74 | 1.7 (5) | C4—P4—W1—C5 | 93.69 (13) |
P5—C70—C75—C74 | −170.3 (2) | C49—P4—W1—P1 | −107 (2) |
C81—C76—C77—C78 | 1.2 (4) | C43—P4—W1—P1 | 132 (2) |
P5—C76—C77—C78 | −175.93 (19) | C4—P4—W1—P1 | 10 (2) |
C76—C77—C78—C79 | 0.2 (4) | C49—P4—W1—P2 | −118.62 (11) |
C77—C78—C79—C80 | −1.2 (4) | C43—P4—W1—P2 | 120.36 (11) |
C78—C79—C80—C81 | 0.8 (4) | C4—P4—W1—P2 | −1.33 (9) |
C79—C80—C81—C76 | 0.6 (4) | C49—P4—W1—P3 | 154.56 (11) |
C77—C76—C81—C80 | −1.5 (4) | C43—P4—W1—P3 | 33.54 (11) |
P5—C76—C81—C80 | 175.7 (2) | C4—P4—W1—P3 | −88.15 (9) |
C87—C82—C83—C84 | −2.1 (4) | C7—P1—W1—C6 | −155.89 (12) |
P6—C82—C83—C84 | 178.7 (2) | C1—P1—W1—C6 | 84.11 (13) |
C82—C83—C84—C85 | 0.7 (5) | C13—P1—W1—C6 | −31.53 (13) |
C83—C84—C85—C86 | 1.5 (5) | C7—P1—W1—C5 | −70.99 (13) |
C84—C85—C86—C87 | −2.1 (5) | C1—P1—W1—C5 | 169.01 (14) |
C85—C86—C87—C82 | 0.6 (4) | C13—P1—W1—C5 | 53.37 (14) |
C83—C82—C87—C86 | 1.4 (4) | C7—P1—W1—P4 | 13 (2) |
P6—C82—C87—C86 | −179.3 (2) | C1—P1—W1—P4 | −107 (2) |
C93—C88—C89—C90 | 1.1 (5) | C13—P1—W1—P4 | 137 (2) |
P6—C88—C89—C90 | −178.8 (3) | C7—P1—W1—P2 | 24.05 (10) |
C88—C89—C90—C91 | 0.4 (5) | C1—P1—W1—P2 | −95.95 (11) |
C89—C90—C91—C92 | −0.8 (5) | C13—P1—W1—P2 | 148.40 (11) |
C90—C91—C92—C93 | −0.3 (5) | C7—P1—W1—P3 | 111.01 (10) |
C91—C92—C93—C88 | 1.8 (5) | C1—P1—W1—P3 | −8.99 (11) |
C89—C88—C93—C92 | −2.1 (4) | C13—P1—W1—P3 | −124.64 (11) |
P6—C88—C93—C92 | 177.8 (2) | C25—P2—W1—C6 | −139.1 (3) |
C99—C94—C95—C96 | 1.2 (4) | C19—P2—W1—C6 | 87.2 (3) |
P7—C94—C95—C96 | −175.7 (2) | C3—P2—W1—C6 | −22.6 (3) |
C94—C95—C96—C97 | 0.1 (5) | C25—P2—W1—C5 | 128.72 (13) |
C95—C96—C97—C98 | −0.7 (5) | C19—P2—W1—C5 | −4.90 (12) |
C96—C97—C98—C99 | 0.2 (5) | C3—P2—W1—C5 | −114.72 (12) |
C97—C98—C99—C94 | 1.1 (5) | C25—P2—W1—P4 | −138.99 (11) |
C95—C94—C99—C98 | −1.7 (4) | C19—P2—W1—P4 | 87.39 (10) |
P7—C94—C99—C98 | 175.2 (2) | C3—P2—W1—P4 | −22.43 (9) |
C105—C100—C101—C102 | 0.8 (4) | C25—P2—W1—P1 | 41.14 (11) |
P7—C100—C101—C102 | −179.4 (2) | C19—P2—W1—P1 | −92.48 (10) |
C100—C101—C102—C103 | −1.1 (4) | C3—P2—W1—P1 | 157.70 (9) |
C101—C102—C103—C104 | 0.9 (5) | C25—P2—W1—P3 | −38.07 (11) |
C102—C103—C104—C105 | −0.3 (4) | C19—P2—W1—P3 | −171.69 (10) |
C101—C100—C105—C104 | −0.3 (4) | C3—P2—W1—P3 | 78.49 (9) |
P7—C100—C105—C104 | 179.9 (2) | C37—P3—W1—C6 | 3.04 (12) |
C103—C104—C105—C100 | 0.1 (4) | C31—P3—W1—C6 | 132.28 (15) |
C111—C106—C107—C108 | 0.5 (4) | C2—P3—W1—C6 | −109.35 (13) |
P8—C106—C107—C108 | −176.4 (2) | C37—P3—W1—C5 | 88.0 (4) |
C106—C107—C108—C109 | −0.1 (5) | C31—P3—W1—C5 | −142.8 (4) |
C107—C108—C109—C110 | −1.0 (5) | C2—P3—W1—C5 | −24.4 (4) |
C108—C109—C110—C111 | 1.6 (5) | C37—P3—W1—P4 | −84.38 (10) |
C107—C106—C111—C110 | 0.2 (5) | C31—P3—W1—P4 | 44.85 (13) |
P8—C106—C111—C110 | 177.1 (3) | C2—P3—W1—P4 | 163.22 (10) |
C109—C110—C111—C106 | −1.2 (5) | C37—P3—W1—P1 | 96.28 (10) |
C117—C112—C113—C114 | 0.0 (4) | C31—P3—W1—P1 | −134.48 (13) |
P8—C112—C113—C114 | −177.3 (3) | C2—P3—W1—P1 | −16.11 (10) |
C112—C113—C114—C115 | 0.3 (5) | C37—P3—W1—P2 | −163.14 (9) |
C113—C114—C115—C116 | 0.0 (5) | C31—P3—W1—P2 | −33.91 (13) |
C114—C115—C116—C117 | −0.5 (5) | C2—P3—W1—P2 | 84.46 (11) |
C115—C116—C117—C112 | 0.8 (5) | O4—C69—W2—C68 | −57 (2) |
C113—C112—C117—C116 | −0.5 (4) | O4—C69—W2—P7 | 38 (2) |
P8—C112—C117—C116 | 176.6 (2) | O4—C69—W2—P8 | −144 (2) |
C123—C118—C119—C120 | 0.3 (6) | O4—C69—W2—P5 | 138 (2) |
C118—C119—C120—C121 | −0.8 (6) | O4—C69—W2—P6 | 24 (3) |
C119—C120—C121—C122 | 0.7 (6) | O3—C68—W2—C69 | −52 (4) |
C120—C121—C122—C123 | 0.0 (6) | O3—C68—W2—P7 | −136 (4) |
C121—C122—C123—C118 | −0.6 (6) | O3—C68—W2—P8 | 40 (4) |
C119—C118—C123—C122 | 0.4 (6) | O3—C68—W2—P5 | 46 (4) |
C129—C124—C125—C126 | 2.1 (12) | O3—C68—W2—P6 | 145 (4) |
C124—C125—C126—C127 | −2.4 (11) | C100—P7—W2—C69 | 73.81 (13) |
C125—C126—C127—C128 | 1.5 (9) | C66—P7—W2—C69 | −165.86 (12) |
C126—C127—C128—C129 | −0.2 (8) | C94—P7—W2—C69 | −50.19 (12) |
C125—C124—C129—C128 | −0.9 (11) | C100—P7—W2—C68 | 158.74 (13) |
C127—C128—C129—C124 | −0.1 (10) | C66—P7—W2—C68 | −80.93 (13) |
C12—C7—P1—C1 | −1.1 (3) | C94—P7—W2—C68 | 34.75 (12) |
C8—C7—P1—C1 | 179.1 (2) | C100—P7—W2—P8 | 49.1 (3) |
C12—C7—P1—C13 | 101.2 (2) | C66—P7—W2—P8 | 169.5 (3) |
C8—C7—P1—C13 | −78.5 (2) | C94—P7—W2—P8 | −74.8 (3) |
C12—C7—P1—W1 | −124.7 (2) | C100—P7—W2—P5 | −21.77 (10) |
C8—C7—P1—W1 | 55.5 (2) | C66—P7—W2—P5 | 98.56 (10) |
C2—C1—P1—C7 | −90.8 (2) | C94—P7—W2—P5 | −145.77 (10) |
C2—C1—P1—C13 | 167.5 (2) | C100—P7—W2—P6 | −110.33 (10) |
C2—C1—P1—W1 | 39.4 (2) | C66—P7—W2—P6 | 10.00 (10) |
C18—C13—P1—C7 | 130.7 (3) | C94—P7—W2—P6 | 125.68 (10) |
C14—C13—P1—C7 | −51.3 (3) | C112—P8—W2—C69 | 143.71 (13) |
C18—C13—P1—C1 | −124.3 (3) | C106—P8—W2—C69 | 21.97 (13) |
C14—C13—P1—C1 | 53.6 (3) | C65—P8—W2—C69 | −94.56 (12) |
C18—C13—P1—W1 | −3.4 (3) | C112—P8—W2—C68 | 58.32 (13) |
C14—C13—P1—W1 | 174.59 (19) | C106—P8—W2—C68 | −63.42 (13) |
C30—C25—P2—C19 | −118.2 (3) | C65—P8—W2—C68 | −179.94 (12) |
C26—C25—P2—C19 | 62.8 (3) | C112—P8—W2—P7 | 168.2 (3) |
C30—C25—P2—C3 | −18.0 (3) | C106—P8—W2—P7 | 46.5 (3) |
C26—C25—P2—C3 | 163.1 (2) | C65—P8—W2—P7 | −70.0 (3) |
C30—C25—P2—W1 | 100.9 (2) | C112—P8—W2—P5 | −120.00 (11) |
C26—C25—P2—W1 | −78.1 (3) | C106—P8—W2—P5 | 118.26 (10) |
C24—C19—P2—C25 | 17.7 (3) | C65—P8—W2—P5 | 1.73 (9) |
C20—C19—P2—C25 | −170.0 (2) | C112—P8—W2—P6 | −32.65 (11) |
C24—C19—P2—C3 | −85.5 (2) | C106—P8—W2—P6 | −154.39 (10) |
C20—C19—P2—C3 | 86.8 (2) | C65—P8—W2—P6 | 89.08 (9) |
C24—C19—P2—W1 | 160.3 (2) | C76—P5—W2—C69 | −128.37 (14) |
C20—C19—P2—W1 | −27.5 (2) | C64—P5—W2—C69 | 114.04 (12) |
C4—C3—P2—C25 | −179.99 (19) | C70—P5—W2—C69 | 6.35 (14) |
C4—C3—P2—C19 | −77.0 (2) | C76—P5—W2—C68 | 134.7 (3) |
C4—C3—P2—W1 | 48.78 (19) | C64—P5—W2—C68 | 17.1 (3) |
C38—C37—P3—C31 | 3.0 (3) | C70—P5—W2—C68 | −90.6 (3) |
C42—C37—P3—C31 | −177.8 (2) | C76—P5—W2—P7 | −43.25 (11) |
C38—C37—P3—C2 | −100.6 (2) | C64—P5—W2—P7 | −160.84 (8) |
C42—C37—P3—C2 | 78.7 (2) | C70—P5—W2—P7 | 91.47 (11) |
C38—C37—P3—W1 | 143.8 (2) | C76—P5—W2—P8 | 141.35 (11) |
C42—C37—P3—W1 | −37.0 (2) | C64—P5—W2—P8 | 23.75 (8) |
C32—C31—P3—C37 | −99.6 (3) | C70—P5—W2—P8 | −83.94 (11) |
C36—C31—P3—C37 | 77.9 (2) | C76—P5—W2—P6 | 36.47 (11) |
C32—C31—P3—C2 | 3.2 (3) | C64—P5—W2—P6 | −81.12 (9) |
C36—C31—P3—C2 | −179.3 (2) | C70—P5—W2—P6 | 171.19 (11) |
C32—C31—P3—W1 | 123.8 (2) | C82—P6—W2—C69 | 145.0 (3) |
C36—C31—P3—W1 | −58.7 (3) | C67—P6—W2—C69 | 27.6 (3) |
C1—C2—P3—C37 | −79.5 (2) | C88—P6—W2—C69 | −85.3 (3) |
C1—C2—P3—C31 | 178.8 (2) | C82—P6—W2—C68 | −134.92 (15) |
C1—C2—P3—W1 | 45.0 (2) | C67—P6—W2—C68 | 107.77 (13) |
C54—C49—P4—C43 | −80.4 (3) | C88—P6—W2—C68 | −5.21 (13) |
C50—C49—P4—C43 | 95.1 (2) | C82—P6—W2—P7 | 130.38 (13) |
C54—C49—P4—C4 | 25.3 (3) | C67—P6—W2—P7 | 13.08 (10) |
C50—C49—P4—C4 | −159.3 (2) | C88—P6—W2—P7 | −99.91 (11) |
C54—C49—P4—W1 | 148.0 (2) | C82—P6—W2—P8 | −47.89 (13) |
C50—C49—P4—W1 | −36.6 (3) | C67—P6—W2—P8 | −165.19 (10) |
C48—C43—P4—C49 | −106.6 (2) | C88—P6—W2—P8 | 81.82 (11) |
C44—C43—P4—C49 | 71.9 (3) | C82—P6—W2—P5 | 30.60 (13) |
C48—C43—P4—C4 | 150.4 (2) | C67—P6—W2—P5 | −86.70 (10) |
C44—C43—P4—C4 | −31.1 (3) | C88—P6—W2—P5 | 160.31 (10) |
Experimental details
Crystal data | |
Chemical formula | [W(CO)2(C26H24P2)2]·1.5C6H6 |
Mr | 1153.82 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 180 |
a, b, c (Å) | 12.675 (2), 18.259 (3), 22.864 (4) |
α, β, γ (°) | 89.15 (2), 87.73 (2), 77.31 (2) |
V (Å3) | 5158.1 (16) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 2.41 |
Crystal size (mm) | 0.40 × 0.24 × 0.12 |
Data collection | |
Diffractometer | Stoe IPDS |
Absorption correction | Numerical (NUMABS32 in X-RED1.08; Stoe & Cie, 1997) |
Tmin, Tmax | 0.446, 0.761 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 47419, 18050, 15173 |
Rint | 0.034 |
(sin θ/λ)max (Å−1) | 0.606 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.022, 0.053, 0.94 |
No. of reflections | 18050 |
No. of parameters | 1262 |
H-atom treatment | H-atom parameters not refined |
Δρmax, Δρmin (e Å−3) | 0.70, −1.27 |
Computer programs: IPDS2.87 (Stoe & Cie, 1997), IPDS2.87, SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997), DIAMOND (Brandenburg, 1996), SHELXL97.
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Reaction of the germylenes Cp*GeX (Cp* = C5Me5; X = Cl, Br, I) with the bis-dinitrogen complex trans-[W(dppe)2(N2)2] has been recently shown to provide a convenient route to the complexes trans-[X(dppe)2W≡Ge(η1-Cp*)] (X = Cl, Br, I) bearing a transition metal–germanium triple bond (Filippou et al., 2000). In order to test the influence of a carbonyl ligand on the course of this reaction, the dinitrogen complex trans-[W(CO)(N2)(dppe)2], (2), was prepared from trans-[W(CO)(DMF)(dppe)2] (DMF is N,N'-dimethylformamide), (1) (Ishida et al., 1991). Yellow single crystals of the title compound, (3), as benzene sesquisolvate (1.5C6H6), (3a), were obtained from the washing solution after the isolation of complex (2).
Complex (3) was first prepared by Chatt & Watson (1961), however, its molecular structure in the solid state was unknown to this day. Two distorted octahedral molecules with marginally different bonding parameters and three molecules of benzene are present in the asymmetric unit of the cell. The W—P bonds trans to the carbonyl ligands have an average value of 2.5490 (9) Å, which is considerably larger than that of the W—P bonds cis to the carbonyl ligands [2.4525 (9) Å] indicating the strong trans influence of the CO groups.