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A fully ordered structure is reported for the polymorph of triphenylsilanol–4,4′-bipyridyl (4/1), 4C
18H
16OSi·C
10H
8N
2, having
Z′ = 4. The asymmetric unit contains four similar but distinct five-molecule aggregates, in which the central bipyridyl unit is linked to two molecules of triphenylsilanol
via O—H
N hydrogen bonds, with a further pair of triphenylsilanol molecules linked to the first pair
via O—H
O hydrogen bonds. An extensive series of C—H
π(arene) hydrogen bonds links these aggregates into complex sheets. This structure is compared with a previously reported structure [Bowes, Ferguson, Lough & Glidewell (2003).
Acta Cryst. B
59, 277–286], which was based on an erroneous disordered structural model arising from a false direct-methods solution with reference to a strong pseudo-inversion centre.
Supporting information
CCDC reference: 957026
The preparation of the compound has been described previously (Bowes et
al., 2003). The original data set was used for the present study.
All H atoms were included in the refinement as riding atoms. H atoms bonded to
C atoms were permitted to ride in geometrically idealized positions, with
C—H = 0.95 Å and with Uiso(H) = 1.2Ueq(C). H atoms
bonded to O atoms were permitted to ride, with O—H = 0.84 Å and with
Uiso(H) = 1.5Ueq(O), such that the O—H vectors were
permitted to rotate around the adjacent Si—O axes while the Si—O—H
angles were held at the ideal tetrahedral values. Examination of the refined
structure showed that atoms C543, C642 and C643 had significantly larger
Ueq(C) values than their neighbouring C atoms. However, the high
value for atom C543 was not mirrored by that of atom C545, and those for atoms
C642 and C643 were not mirrored by those for atoms C645 and C646, indicating
that these values are not a consequence of unmodelled disorder in the aryl
rings concerned, such as the adoption of different orientations about the
Si—C bonds. The anisotropic displacement parameter behaviour of atoms C543,
C642 and C643 appears to be highly anisotropic, but attempts to handle this by
restraining the behaviour to be approximately isotropic, by restraining the
behaviour to match that of neighbouring atoms, and by the application of
rigid-bond restraints, were all uniformly unsuccessful. The isolated nature of
these anomalies suggests that they are most likely an artefact arising from
the indifferent data quality.
Data collection: COLLECT (Nonius, 1998); cell refinement: DIRAX/LSQ (Duisenberg et al., 2000); data reduction: EVALCCD (Duisenberg et al., 2003); program(s) used to solve structure: SHELXT (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009).
Triphenylsilanol–4,4'-bipyridyl (4/1)
top
Crystal data top
4C18H16OSi·C10H8N2 | Z = 8 |
Mr = 1261.78 | F(000) = 5328 |
Triclinic, P1 | Dx = 1.226 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 20.787 (4) Å | Cell parameters from 96921 reflections |
b = 24.404 (5) Å | θ = 2.6–27.5° |
c = 29.456 (6) Å | µ = 0.14 mm−1 |
α = 83.68 (3)° | T = 150 K |
β = 89.65 (3)° | Block, colourless |
γ = 67.11 (3)° | 0.32 × 0.28 × 0.20 mm |
V = 13671 (5) Å3 | |
Data collection top
Nonius KappaCCD area-detector diffractometer | 17531 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed X-ray tube | Rint = 0.083 |
Graphite monochromator | θmax = 25.0°, θmin = 32.6° |
ϕ and ω scans | h = −24→24 |
121655 measured reflections | k = −28→29 |
48136 independent reflections | l = −33→35 |
Refinement top
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)] = 0.063 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.188 | H-atom parameters constrained |
S = 0.92 | w = 1/[σ2(Fo2) + (0.070P)2] where P = (Fo2 + 2Fc2)/3 |
48136 reflections | (Δ/σ)max = 0.001 |
3329 parameters | Δρmax = 0.42 e Å−3 |
0 restraints | Δρmin = −0.33 e Å−3 |
Crystal data top
4C18H16OSi·C10H8N2 | γ = 67.11 (3)° |
Mr = 1261.78 | V = 13671 (5) Å3 |
Triclinic, P1 | Z = 8 |
a = 20.787 (4) Å | Mo Kα radiation |
b = 24.404 (5) Å | µ = 0.14 mm−1 |
c = 29.456 (6) Å | T = 150 K |
α = 83.68 (3)° | 0.32 × 0.28 × 0.20 mm |
β = 89.65 (3)° | |
Data collection top
Nonius KappaCCD area-detector diffractometer | 17531 reflections with I > 2σ(I) |
121655 measured reflections | Rint = 0.083 |
48136 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.063 | 0 restraints |
wR(F2) = 0.188 | H-atom parameters constrained |
S = 0.92 | Δρmax = 0.42 e Å−3 |
48136 reflections | Δρmin = −0.33 e Å−3 |
3329 parameters | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
N11 | 0.71698 (17) | 0.12461 (17) | 0.16968 (11) | 0.0454 (10) | |
C12 | 0.7310 (2) | 0.1735 (2) | 0.16529 (15) | 0.0598 (14) | |
H12A | 0.6973 | 0.2093 | 0.1745 | 0.072* | |
C13 | 0.7925 (2) | 0.1748 (2) | 0.14792 (15) | 0.0582 (14) | |
H13 | 0.7999 | 0.2110 | 0.1453 | 0.070* | |
C14 | 0.8427 (2) | 0.12399 (18) | 0.13449 (13) | 0.0326 (10) | |
C15 | 0.82807 (19) | 0.07302 (18) | 0.13883 (13) | 0.0424 (11) | |
H15 | 0.8608 | 0.0366 | 0.1298 | 0.051* | |
C16 | 0.7651 (2) | 0.07571 (19) | 0.15659 (14) | 0.0458 (12) | |
H16 | 0.7560 | 0.0402 | 0.1595 | 0.055* | |
N21 | 1.03615 (17) | 0.12225 (17) | 0.07985 (11) | 0.0435 (10) | |
C22 | 1.0284 (2) | 0.0724 (2) | 0.09652 (16) | 0.0607 (14) | |
H22A | 1.0672 | 0.0354 | 0.0960 | 0.073* | |
C23 | 0.9680 (2) | 0.07089 (19) | 0.11448 (15) | 0.0550 (13) | |
H23 | 0.9660 | 0.0337 | 0.1261 | 0.066* | |
C24 | 0.9100 (2) | 0.12350 (18) | 0.11572 (13) | 0.0328 (10) | |
C25 | 0.9173 (2) | 0.17498 (19) | 0.09879 (14) | 0.0486 (12) | |
H25 | 0.8790 | 0.2124 | 0.0988 | 0.058* | |
C26 | 0.9811 (2) | 0.1729 (2) | 0.08126 (15) | 0.0564 (14) | |
H26 | 0.9849 | 0.2094 | 0.0699 | 0.068* | |
Si11 | 0.55983 (5) | 0.09110 (5) | 0.21800 (4) | 0.0257 (3) | |
O11 | 0.58599 (11) | 0.14459 (9) | 0.19898 (9) | 0.0327 (7) | |
H11 | 0.6269 | 0.1293 | 0.1900 | 0.049* | |
C111 | 0.46212 (18) | 0.12446 (16) | 0.21275 (12) | 0.0268 (10) | |
C112 | 0.42540 (18) | 0.10069 (15) | 0.18657 (12) | 0.0286 (10) | |
H112 | 0.4504 | 0.0668 | 0.1712 | 0.034* | |
C113 | 0.3529 (2) | 0.12610 (17) | 0.18281 (13) | 0.0345 (11) | |
H113 | 0.3289 | 0.1096 | 0.1647 | 0.041* | |
C114 | 0.3155 (2) | 0.17470 (18) | 0.20494 (13) | 0.0376 (11) | |
H114 | 0.2659 | 0.1916 | 0.2024 | 0.045* | |
C115 | 0.3511 (2) | 0.19887 (17) | 0.23114 (13) | 0.0410 (11) | |
H115 | 0.3257 | 0.2328 | 0.2464 | 0.049* | |
C116 | 0.42292 (19) | 0.17377 (17) | 0.23501 (12) | 0.0329 (10) | |
H116 | 0.4464 | 0.1905 | 0.2533 | 0.039* | |
C121 | 0.59644 (17) | 0.02883 (16) | 0.18151 (12) | 0.0254 (9) | |
C122 | 0.60010 (18) | 0.04245 (17) | 0.13437 (13) | 0.0344 (10) | |
H122 | 0.5839 | 0.0833 | 0.1218 | 0.041* | |
C123 | 0.62625 (19) | −0.00109 (19) | 0.10564 (13) | 0.0391 (11) | |
H123 | 0.6272 | 0.0097 | 0.0737 | 0.047* | |
C124 | 0.65118 (19) | −0.06088 (18) | 0.12336 (15) | 0.0400 (11) | |
H124 | 0.6706 | −0.0913 | 0.1038 | 0.048* | |
C125 | 0.64770 (18) | −0.07594 (17) | 0.16931 (15) | 0.0371 (11) | |
H125 | 0.6637 | −0.1170 | 0.1813 | 0.045* | |
C126 | 0.62114 (17) | −0.03216 (16) | 0.19840 (13) | 0.0304 (10) | |
H126 | 0.6196 | −0.0435 | 0.2302 | 0.036* | |
C131 | 0.58852 (19) | 0.06253 (15) | 0.27889 (12) | 0.0261 (9) | |
C132 | 0.65799 (19) | 0.04574 (16) | 0.29423 (13) | 0.0371 (11) | |
H132 | 0.6909 | 0.0507 | 0.2734 | 0.044* | |
C133 | 0.6797 (2) | 0.02210 (17) | 0.33893 (15) | 0.0461 (12) | |
H133 | 0.7272 | 0.0109 | 0.3485 | 0.055* | |
C134 | 0.6328 (2) | 0.01469 (17) | 0.36966 (14) | 0.0439 (12) | |
H134 | 0.6482 | −0.0023 | 0.4002 | 0.053* | |
C135 | 0.5636 (2) | 0.03183 (16) | 0.35636 (13) | 0.0422 (11) | |
H135 | 0.5309 | 0.0275 | 0.3777 | 0.051* | |
C136 | 0.54243 (19) | 0.05547 (15) | 0.31140 (13) | 0.0317 (10) | |
H136 | 0.4947 | 0.0673 | 0.3024 | 0.038* | |
Si12 | 0.53385 (5) | 0.30388 (5) | 0.22668 (4) | 0.0294 (3) | |
O12 | 0.53294 (13) | 0.26539 (10) | 0.18490 (8) | 0.0381 (7) | |
H12 | 0.5509 | 0.2287 | 0.1942 | 0.057* | |
C141 | 0.56955 (18) | 0.35974 (16) | 0.20308 (13) | 0.0315 (10) | |
C142 | 0.5776 (2) | 0.40126 (17) | 0.22932 (14) | 0.0466 (12) | |
H142 | 0.5648 | 0.4008 | 0.2603 | 0.056* | |
C143 | 0.6037 (2) | 0.44287 (19) | 0.21147 (16) | 0.0544 (13) | |
H143 | 0.6089 | 0.4704 | 0.2301 | 0.065* | |
C144 | 0.62203 (19) | 0.44417 (18) | 0.16656 (15) | 0.0479 (12) | |
H144 | 0.6400 | 0.4727 | 0.1542 | 0.057* | |
C145 | 0.61452 (18) | 0.40468 (17) | 0.13959 (13) | 0.0433 (11) | |
H145 | 0.6270 | 0.4060 | 0.1085 | 0.052* | |
C146 | 0.58868 (17) | 0.36276 (15) | 0.15759 (13) | 0.0336 (10) | |
H146 | 0.5839 | 0.3355 | 0.1386 | 0.040* | |
C151 | 0.44235 (18) | 0.34237 (15) | 0.24413 (13) | 0.0294 (10) | |
C152 | 0.3866 (2) | 0.33742 (16) | 0.22079 (13) | 0.0367 (11) | |
H152 | 0.3963 | 0.3121 | 0.1971 | 0.044* | |
C153 | 0.3180 (2) | 0.36823 (19) | 0.23118 (14) | 0.0449 (12) | |
H153 | 0.2816 | 0.3642 | 0.2144 | 0.054* | |
C154 | 0.3017 (2) | 0.40495 (18) | 0.26570 (15) | 0.0477 (12) | |
H154 | 0.2545 | 0.4262 | 0.2728 | 0.057* | |
C155 | 0.3557 (2) | 0.41012 (18) | 0.28973 (15) | 0.0508 (12) | |
H155 | 0.3455 | 0.4350 | 0.3137 | 0.061* | |
C156 | 0.4243 (2) | 0.37945 (17) | 0.27923 (14) | 0.0412 (11) | |
H156 | 0.4604 | 0.3836 | 0.2963 | 0.049* | |
C161 | 0.58959 (19) | 0.25474 (15) | 0.27601 (12) | 0.0291 (10) | |
C162 | 0.56338 (19) | 0.22355 (16) | 0.30909 (12) | 0.0343 (10) | |
H162 | 0.5152 | 0.2303 | 0.3077 | 0.041* | |
C163 | 0.6062 (2) | 0.18343 (17) | 0.34349 (13) | 0.0451 (12) | |
H163 | 0.5873 | 0.1629 | 0.3654 | 0.054* | |
C164 | 0.6765 (2) | 0.17276 (17) | 0.34645 (14) | 0.0516 (13) | |
H164 | 0.7057 | 0.1451 | 0.3704 | 0.062* | |
C165 | 0.7038 (2) | 0.20239 (17) | 0.31461 (14) | 0.0492 (12) | |
H165 | 0.7522 | 0.1949 | 0.3163 | 0.059* | |
C166 | 0.66065 (19) | 0.24328 (16) | 0.28002 (13) | 0.0443 (11) | |
H166 | 0.6800 | 0.2640 | 0.2585 | 0.053* | |
Si21 | 1.19235 (5) | 0.15648 (4) | 0.03151 (3) | 0.0252 (3) | |
O21 | 1.16578 (11) | 0.10332 (9) | 0.05017 (9) | 0.0320 (7) | |
H21 | 1.1241 | 0.1187 | 0.0578 | 0.048* | |
C211 | 1.28961 (18) | 0.12280 (16) | 0.03562 (12) | 0.0258 (10) | |
C212 | 1.32817 (19) | 0.14671 (16) | 0.05961 (12) | 0.0318 (10) | |
H212 | 1.3038 | 0.1810 | 0.0747 | 0.038* | |
C213 | 1.4000 (2) | 0.12273 (18) | 0.06236 (13) | 0.0385 (11) | |
H213 | 1.4244 | 0.1406 | 0.0787 | 0.046* | |
C214 | 1.4362 (2) | 0.07282 (19) | 0.04136 (13) | 0.0402 (11) | |
H214 | 1.4858 | 0.0560 | 0.0430 | 0.048* | |
C215 | 1.3998 (2) | 0.04709 (17) | 0.01773 (13) | 0.0412 (11) | |
H215 | 1.4247 | 0.0121 | 0.0036 | 0.049* | |
C216 | 1.32779 (19) | 0.07190 (17) | 0.01466 (13) | 0.0360 (11) | |
H216 | 1.3037 | 0.0540 | −0.0020 | 0.043* | |
C221 | 1.16318 (19) | 0.18665 (15) | −0.02927 (12) | 0.0267 (9) | |
C222 | 1.09424 (19) | 0.20273 (16) | −0.04479 (13) | 0.0378 (11) | |
H222 | 1.0616 | 0.1965 | −0.0243 | 0.045* | |
C223 | 1.0727 (2) | 0.22747 (17) | −0.08926 (15) | 0.0441 (12) | |
H223 | 1.0255 | 0.2380 | −0.0991 | 0.053* | |
C224 | 1.1194 (2) | 0.23694 (16) | −0.11949 (14) | 0.0411 (11) | |
H224 | 1.1044 | 0.2546 | −0.1500 | 0.049* | |
C225 | 1.1881 (2) | 0.22060 (16) | −0.10510 (13) | 0.0405 (11) | |
H225 | 1.2206 | 0.2265 | −0.1259 | 0.049* | |
C226 | 1.20965 (19) | 0.19580 (16) | −0.06081 (13) | 0.0332 (10) | |
H226 | 1.2571 | 0.1846 | −0.0514 | 0.040* | |
C231 | 1.15650 (17) | 0.21809 (16) | 0.06860 (12) | 0.0251 (9) | |
C232 | 1.13454 (17) | 0.27876 (16) | 0.05211 (13) | 0.0300 (10) | |
H232 | 1.1387 | 0.2899 | 0.0206 | 0.036* | |
C233 | 1.10680 (18) | 0.32293 (17) | 0.08086 (14) | 0.0362 (11) | |
H233 | 1.0924 | 0.3639 | 0.0690 | 0.043* | |
C234 | 1.09996 (19) | 0.30754 (18) | 0.12692 (14) | 0.0362 (11) | |
H234 | 1.0806 | 0.3378 | 0.1466 | 0.043* | |
C235 | 1.12163 (19) | 0.24781 (19) | 0.14392 (13) | 0.0400 (11) | |
H235 | 1.1173 | 0.2369 | 0.1754 | 0.048* | |
C236 | 1.14950 (19) | 0.20403 (17) | 0.11522 (13) | 0.0350 (10) | |
H236 | 1.1644 | 0.1632 | 0.1275 | 0.042* | |
Si22 | 1.20920 (5) | −0.05292 (5) | 0.02187 (4) | 0.0299 (3) | |
O22 | 1.21059 (14) | −0.01738 (10) | 0.06574 (8) | 0.0389 (7) | |
H22 | 1.1950 | 0.0196 | 0.0574 | 0.058* | |
C241 | 1.17138 (18) | −0.10872 (16) | 0.04282 (14) | 0.0343 (10) | |
C242 | 1.1559 (2) | −0.14267 (18) | 0.01375 (14) | 0.0539 (13) | |
H242 | 1.1645 | −0.1373 | −0.0178 | 0.065* | |
C243 | 1.1280 (2) | −0.18492 (19) | 0.02888 (16) | 0.0585 (14) | |
H243 | 1.1184 | −0.2080 | 0.0079 | 0.070* | |
C244 | 1.1148 (2) | −0.19255 (18) | 0.07377 (16) | 0.0525 (13) | |
H244 | 1.0955 | −0.2210 | 0.0841 | 0.063* | |
C245 | 1.12895 (18) | −0.15909 (17) | 0.10524 (14) | 0.0475 (12) | |
H245 | 1.1197 | −0.1648 | 0.1367 | 0.057* | |
C246 | 1.15702 (17) | −0.11707 (16) | 0.08935 (13) | 0.0374 (10) | |
H246 | 1.1665 | −0.0939 | 0.1102 | 0.045* | |
C251 | 1.30014 (19) | −0.09157 (15) | 0.00360 (13) | 0.0307 (10) | |
C252 | 1.3576 (2) | −0.09684 (16) | 0.03103 (13) | 0.0381 (11) | |
H252 | 1.3500 | −0.0793 | 0.0588 | 0.046* | |
C253 | 1.4252 (2) | −0.12720 (18) | 0.01825 (17) | 0.0532 (13) | |
H253 | 1.4635 | −0.1306 | 0.0374 | 0.064* | |
C254 | 1.4374 (2) | −0.15253 (18) | −0.02209 (17) | 0.0519 (13) | |
H254 | 1.4840 | −0.1731 | −0.0307 | 0.062* | |
C255 | 1.3826 (2) | −0.14823 (17) | −0.04978 (15) | 0.0457 (12) | |
H255 | 1.3912 | −0.1659 | −0.0775 | 0.055* | |
C256 | 1.3154 (2) | −0.11832 (16) | −0.03733 (13) | 0.0348 (10) | |
H256 | 1.2778 | −0.1155 | −0.0569 | 0.042* | |
C261 | 1.15499 (19) | −0.00119 (16) | −0.02746 (13) | 0.0342 (10) | |
C262 | 1.1826 (2) | 0.02730 (16) | −0.06109 (13) | 0.0374 (11) | |
H262 | 1.2314 | 0.0178 | −0.0604 | 0.045* | |
C263 | 1.1409 (2) | 0.06881 (17) | −0.09520 (14) | 0.0454 (12) | |
H263 | 1.1610 | 0.0881 | −0.1173 | 0.054* | |
C264 | 1.0698 (2) | 0.08256 (17) | −0.09732 (15) | 0.0515 (13) | |
H264 | 1.0411 | 0.1105 | −0.1213 | 0.062* | |
C265 | 1.0409 (2) | 0.05547 (18) | −0.06449 (16) | 0.0567 (13) | |
H265 | 0.9920 | 0.0653 | −0.0656 | 0.068* | |
C266 | 1.08266 (19) | 0.01416 (17) | −0.03002 (14) | 0.0505 (12) | |
H266 | 1.0620 | −0.0042 | −0.0076 | 0.061* | |
N31 | 0.45940 (16) | 0.38317 (16) | 0.40893 (11) | 0.0412 (9) | |
C32 | 0.4742 (2) | 0.43230 (18) | 0.40463 (13) | 0.0401 (11) | |
H32A | 0.4405 | 0.4683 | 0.4135 | 0.048* | |
C33 | 0.5363 (2) | 0.43288 (18) | 0.38781 (13) | 0.0388 (11) | |
H33 | 0.5444 | 0.4688 | 0.3851 | 0.047* | |
C34 | 0.5865 (2) | 0.38097 (18) | 0.37499 (12) | 0.0331 (10) | |
C35 | 0.57124 (19) | 0.33039 (17) | 0.37897 (13) | 0.0435 (11) | |
H35 | 0.6041 | 0.2938 | 0.3704 | 0.052* | |
C36 | 0.5075 (2) | 0.33360 (19) | 0.39566 (14) | 0.0472 (12) | |
H36 | 0.4976 | 0.2986 | 0.3977 | 0.057* | |
N41 | 0.78416 (17) | 0.37469 (17) | 0.32664 (12) | 0.0459 (10) | |
C42 | 0.7775 (2) | 0.32650 (18) | 0.34881 (14) | 0.0437 (12) | |
H42A | 0.8177 | 0.2902 | 0.3535 | 0.052* | |
C43 | 0.7148 (2) | 0.32689 (18) | 0.36521 (13) | 0.0421 (11) | |
H43 | 0.7125 | 0.2917 | 0.3811 | 0.051* | |
C44 | 0.6552 (2) | 0.37961 (18) | 0.35800 (13) | 0.0344 (10) | |
C45 | 0.6625 (2) | 0.42883 (18) | 0.33564 (14) | 0.0497 (12) | |
H45 | 0.6231 | 0.4657 | 0.3304 | 0.060* | |
C46 | 0.7266 (2) | 0.42506 (19) | 0.32073 (15) | 0.0529 (13) | |
H46 | 0.7302 | 0.4600 | 0.3054 | 0.063* | |
Si31 | 0.31026 (5) | 0.34757 (5) | 0.46585 (4) | 0.0257 (3) | |
O31 | 0.33388 (12) | 0.40222 (10) | 0.44577 (9) | 0.0336 (7) | |
H31 | 0.3731 | 0.3879 | 0.4342 | 0.050* | |
C311 | 0.21288 (18) | 0.37890 (16) | 0.46411 (12) | 0.0253 (9) | |
C312 | 0.17446 (18) | 0.35625 (15) | 0.43775 (12) | 0.0281 (10) | |
H312 | 0.1989 | 0.3239 | 0.4208 | 0.034* | |
C313 | 0.1025 (2) | 0.37977 (17) | 0.43584 (13) | 0.0354 (11) | |
H313 | 0.0780 | 0.3636 | 0.4179 | 0.043* | |
C314 | 0.0662 (2) | 0.42697 (17) | 0.46008 (13) | 0.0368 (11) | |
H314 | 0.0165 | 0.4435 | 0.4587 | 0.044* | |
C315 | 0.1021 (2) | 0.45010 (17) | 0.48633 (13) | 0.0404 (11) | |
H315 | 0.0770 | 0.4824 | 0.5032 | 0.048* | |
C316 | 0.1744 (2) | 0.42661 (17) | 0.48822 (13) | 0.0344 (10) | |
H316 | 0.1984 | 0.4433 | 0.5062 | 0.041* | |
C321 | 0.34377 (19) | 0.31714 (15) | 0.52554 (12) | 0.0287 (10) | |
C322 | 0.4140 (2) | 0.30199 (16) | 0.53864 (14) | 0.0428 (11) | |
H322 | 0.4443 | 0.3100 | 0.5171 | 0.051* | |
C323 | 0.4401 (2) | 0.27555 (19) | 0.58252 (16) | 0.0548 (13) | |
H323 | 0.4876 | 0.2660 | 0.5908 | 0.066* | |
C324 | 0.3965 (3) | 0.26327 (18) | 0.61395 (15) | 0.0551 (14) | |
H324 | 0.4145 | 0.2442 | 0.6437 | 0.066* | |
C325 | 0.3280 (2) | 0.27839 (17) | 0.60257 (14) | 0.0498 (13) | |
H325 | 0.2979 | 0.2711 | 0.6247 | 0.060* | |
C326 | 0.3018 (2) | 0.30419 (16) | 0.55909 (13) | 0.0375 (11) | |
H326 | 0.2540 | 0.3135 | 0.5516 | 0.045* | |
C331 | 0.34524 (17) | 0.28643 (16) | 0.42787 (12) | 0.0241 (9) | |
C332 | 0.36998 (17) | 0.22558 (16) | 0.44475 (13) | 0.0310 (10) | |
H332 | 0.3695 | 0.2142 | 0.4766 | 0.037* | |
C333 | 0.39518 (19) | 0.18152 (17) | 0.41541 (14) | 0.0375 (11) | |
H333 | 0.4108 | 0.1405 | 0.4273 | 0.045* | |
C334 | 0.39763 (19) | 0.19723 (18) | 0.36902 (15) | 0.0394 (11) | |
H334 | 0.4159 | 0.1671 | 0.3492 | 0.047* | |
C335 | 0.37329 (18) | 0.25728 (18) | 0.35162 (14) | 0.0373 (11) | |
H335 | 0.3743 | 0.2685 | 0.3198 | 0.045* | |
C336 | 0.34774 (18) | 0.30047 (17) | 0.38084 (13) | 0.0311 (10) | |
H336 | 0.3312 | 0.3414 | 0.3685 | 0.037* | |
Si32 | 0.29152 (5) | 0.55411 (5) | 0.48804 (4) | 0.0294 (3) | |
O32 | 0.30210 (13) | 0.52315 (11) | 0.44053 (8) | 0.0371 (7) | |
H32 | 0.3016 | 0.4888 | 0.4459 | 0.056* | |
C341 | 0.32602 (18) | 0.61440 (16) | 0.47946 (12) | 0.0307 (10) | |
C342 | 0.3840 (2) | 0.61254 (19) | 0.50245 (14) | 0.0665 (15) | |
H342 | 0.4084 | 0.5787 | 0.5239 | 0.080* | |
C343 | 0.4084 (2) | 0.6582 (2) | 0.49563 (16) | 0.0772 (17) | |
H343 | 0.4492 | 0.6547 | 0.5121 | 0.093* | |
C344 | 0.3752 (2) | 0.70691 (19) | 0.46624 (15) | 0.0513 (12) | |
H344 | 0.3921 | 0.7380 | 0.4617 | 0.062* | |
C345 | 0.3171 (2) | 0.71116 (18) | 0.44310 (16) | 0.0683 (15) | |
H345 | 0.2930 | 0.7455 | 0.4220 | 0.082* | |
C346 | 0.2926 (2) | 0.66597 (18) | 0.44989 (15) | 0.0606 (14) | |
H346 | 0.2513 | 0.6704 | 0.4336 | 0.073* | |
C351 | 0.3398 (2) | 0.49777 (16) | 0.53703 (13) | 0.0332 (10) | |
C352 | 0.4116 (2) | 0.46649 (17) | 0.53674 (14) | 0.0477 (12) | |
H352 | 0.4359 | 0.4733 | 0.5107 | 0.057* | |
C353 | 0.4493 (2) | 0.42543 (19) | 0.57330 (16) | 0.0574 (14) | |
H353 | 0.4986 | 0.4052 | 0.5723 | 0.069* | |
C354 | 0.4144 (3) | 0.41439 (19) | 0.61098 (17) | 0.0634 (15) | |
H354 | 0.4395 | 0.3870 | 0.6364 | 0.076* | |
C355 | 0.3432 (3) | 0.44336 (19) | 0.61138 (15) | 0.0601 (14) | |
H355 | 0.3188 | 0.4347 | 0.6367 | 0.072* | |
C356 | 0.3063 (2) | 0.48493 (17) | 0.57550 (13) | 0.0464 (12) | |
H356 | 0.2572 | 0.5052 | 0.5770 | 0.056* | |
C361 | 0.19640 (19) | 0.59025 (16) | 0.49950 (13) | 0.0317 (10) | |
C362 | 0.1455 (2) | 0.58791 (17) | 0.46981 (13) | 0.0404 (11) | |
H362 | 0.1598 | 0.5652 | 0.4447 | 0.049* | |
C363 | 0.0755 (2) | 0.6176 (2) | 0.47600 (18) | 0.0598 (15) | |
H363 | 0.0421 | 0.6162 | 0.4547 | 0.072* | |
C364 | 0.0534 (2) | 0.6492 (2) | 0.51281 (19) | 0.0619 (15) | |
H364 | 0.0049 | 0.6691 | 0.5174 | 0.074* | |
C365 | 0.1021 (3) | 0.65194 (17) | 0.54302 (16) | 0.0544 (13) | |
H365 | 0.0873 | 0.6737 | 0.5686 | 0.065* | |
C366 | 0.1727 (2) | 0.62302 (17) | 0.53612 (14) | 0.0410 (11) | |
H366 | 0.2057 | 0.6257 | 0.5570 | 0.049* | |
Si41 | 0.94160 (5) | 0.40538 (4) | 0.28056 (3) | 0.0248 (3) | |
O41 | 0.91597 (11) | 0.35184 (9) | 0.29957 (9) | 0.0319 (7) | |
H41 | 0.8754 | 0.3669 | 0.3091 | 0.048* | |
C411 | 1.03934 (18) | 0.37166 (16) | 0.28376 (12) | 0.0246 (9) | |
C412 | 1.07835 (18) | 0.39365 (16) | 0.30984 (12) | 0.0323 (10) | |
H412 | 1.0546 | 0.4268 | 0.3262 | 0.039* | |
C413 | 1.1502 (2) | 0.36828 (17) | 0.31227 (13) | 0.0349 (11) | |
H413 | 1.1753 | 0.3843 | 0.3299 | 0.042* | |
C414 | 1.1861 (2) | 0.31979 (17) | 0.28924 (13) | 0.0360 (11) | |
H414 | 1.2358 | 0.3020 | 0.2912 | 0.043* | |
C415 | 1.1485 (2) | 0.29721 (17) | 0.26292 (13) | 0.0411 (11) | |
H415 | 1.1726 | 0.2642 | 0.2465 | 0.049* | |
C416 | 1.07684 (19) | 0.32268 (16) | 0.26068 (12) | 0.0327 (10) | |
H416 | 1.0520 | 0.3065 | 0.2429 | 0.039* | |
C421 | 0.9111 (2) | 0.43544 (16) | 0.22000 (12) | 0.0305 (10) | |
C422 | 0.8430 (2) | 0.44845 (17) | 0.20424 (14) | 0.0450 (12) | |
H422 | 0.8118 | 0.4388 | 0.2241 | 0.054* | |
C423 | 0.8199 (2) | 0.47541 (19) | 0.15988 (15) | 0.0537 (13) | |
H423 | 0.7732 | 0.4844 | 0.1497 | 0.064* | |
C424 | 0.8651 (3) | 0.48890 (18) | 0.13101 (14) | 0.0523 (13) | |
H424 | 0.8491 | 0.5080 | 0.1010 | 0.063* | |
C425 | 0.9323 (2) | 0.47541 (18) | 0.14463 (14) | 0.0522 (13) | |
H425 | 0.9635 | 0.4838 | 0.1240 | 0.063* | |
C426 | 0.9547 (2) | 0.44939 (17) | 0.18875 (13) | 0.0421 (12) | |
H426 | 1.0016 | 0.4406 | 0.1982 | 0.051* | |
C431 | 0.90728 (17) | 0.46665 (16) | 0.31795 (13) | 0.0268 (10) | |
C432 | 0.90388 (18) | 0.45250 (17) | 0.36516 (13) | 0.0338 (10) | |
H432 | 0.9197 | 0.4116 | 0.3775 | 0.041* | |
C433 | 0.87842 (19) | 0.49595 (19) | 0.39422 (14) | 0.0405 (11) | |
H433 | 0.8774 | 0.4850 | 0.4261 | 0.049* | |
C434 | 0.85427 (19) | 0.55587 (18) | 0.37651 (15) | 0.0393 (11) | |
H434 | 0.8358 | 0.5861 | 0.3963 | 0.047* | |
C435 | 0.85696 (18) | 0.57163 (17) | 0.33040 (14) | 0.0348 (11) | |
H435 | 0.8411 | 0.6127 | 0.3185 | 0.042* | |
C436 | 0.88277 (17) | 0.52768 (16) | 0.30141 (13) | 0.0310 (10) | |
H436 | 0.8839 | 0.5391 | 0.2696 | 0.037* | |
Si42 | 0.95659 (5) | 0.19787 (5) | 0.26809 (4) | 0.0279 (3) | |
O42 | 0.95837 (13) | 0.23137 (10) | 0.31289 (8) | 0.0369 (7) | |
H42 | 0.9483 | 0.2679 | 0.3047 | 0.055* | |
C441 | 0.91860 (18) | 0.14173 (16) | 0.28723 (13) | 0.0328 (10) | |
C442 | 0.90271 (19) | 0.10937 (17) | 0.25679 (14) | 0.0470 (12) | |
H442 | 0.9120 | 0.1157 | 0.2255 | 0.056* | |
C443 | 0.8736 (2) | 0.06795 (19) | 0.27008 (16) | 0.0521 (13) | |
H443 | 0.8635 | 0.0465 | 0.2481 | 0.063* | |
C444 | 0.8598 (2) | 0.05824 (18) | 0.31436 (16) | 0.0508 (13) | |
H444 | 0.8405 | 0.0294 | 0.3236 | 0.061* | |
C445 | 0.87361 (18) | 0.09044 (17) | 0.34675 (14) | 0.0496 (12) | |
H445 | 0.8632 | 0.0840 | 0.3778 | 0.060* | |
C446 | 0.90271 (18) | 0.13197 (16) | 0.33321 (13) | 0.0410 (11) | |
H446 | 0.9119 | 0.1540 | 0.3552 | 0.049* | |
C451 | 0.8998 (2) | 0.25175 (16) | 0.22049 (12) | 0.0307 (10) | |
C452 | 0.8277 (2) | 0.27454 (17) | 0.22341 (14) | 0.0495 (12) | |
H452 | 0.8082 | 0.2609 | 0.2493 | 0.059* | |
C453 | 0.7830 (2) | 0.31632 (19) | 0.19028 (16) | 0.0593 (13) | |
H453 | 0.7339 | 0.3316 | 0.1938 | 0.071* | |
C454 | 0.8103 (2) | 0.33553 (18) | 0.15227 (15) | 0.0556 (13) | |
H454 | 0.7802 | 0.3635 | 0.1289 | 0.067* | |
C455 | 0.8819 (3) | 0.31410 (18) | 0.14816 (15) | 0.0601 (14) | |
H455 | 0.9010 | 0.3278 | 0.1221 | 0.072* | |
C456 | 0.9261 (2) | 0.27261 (17) | 0.18204 (14) | 0.0456 (12) | |
H456 | 0.9752 | 0.2583 | 0.1788 | 0.055* | |
C461 | 1.04722 (19) | 0.16004 (16) | 0.24896 (12) | 0.0292 (10) | |
C462 | 1.1048 (2) | 0.15943 (16) | 0.27452 (13) | 0.0388 (11) | |
H462 | 1.0969 | 0.1802 | 0.3008 | 0.047* | |
C463 | 1.1725 (2) | 0.12902 (19) | 0.26187 (15) | 0.0466 (12) | |
H463 | 1.2107 | 0.1288 | 0.2796 | 0.056* | |
C464 | 1.1850 (2) | 0.09895 (17) | 0.22349 (15) | 0.0471 (12) | |
H464 | 1.2316 | 0.0780 | 0.2151 | 0.056* | |
C465 | 1.1302 (2) | 0.09925 (16) | 0.19753 (14) | 0.0422 (11) | |
H465 | 1.1388 | 0.0788 | 0.1711 | 0.051* | |
C466 | 1.0620 (2) | 0.12977 (16) | 0.21013 (13) | 0.0351 (10) | |
H466 | 1.0243 | 0.1300 | 0.1918 | 0.042* | |
N51 | 0.21994 (16) | 0.62556 (16) | 0.17444 (11) | 0.0413 (9) | |
C52 | 0.2254 (2) | 0.67153 (19) | 0.14822 (14) | 0.0439 (12) | |
H52A | 0.1850 | 0.7076 | 0.1425 | 0.053* | |
C53 | 0.2871 (2) | 0.66927 (18) | 0.12904 (14) | 0.0434 (12) | |
H53 | 0.2882 | 0.7031 | 0.1102 | 0.052* | |
C54 | 0.3470 (2) | 0.61810 (17) | 0.13707 (13) | 0.0316 (10) | |
C55 | 0.3420 (2) | 0.56986 (17) | 0.16360 (14) | 0.0466 (12) | |
H55 | 0.3816 | 0.5333 | 0.1696 | 0.056* | |
C56 | 0.2773 (2) | 0.57574 (19) | 0.18152 (15) | 0.0564 (13) | |
H56 | 0.2744 | 0.5422 | 0.1998 | 0.068* | |
N61 | 0.54323 (16) | 0.60967 (15) | 0.08454 (11) | 0.0388 (9) | |
C62 | 0.52749 (19) | 0.56122 (18) | 0.08945 (13) | 0.0391 (11) | |
H62A | 0.5606 | 0.5247 | 0.0809 | 0.047* | |
C63 | 0.46488 (19) | 0.56214 (17) | 0.10654 (13) | 0.0354 (10) | |
H63 | 0.4561 | 0.5265 | 0.1100 | 0.042* | |
C64 | 0.4152 (2) | 0.61492 (18) | 0.11851 (13) | 0.0331 (10) | |
C65 | 0.43161 (19) | 0.66528 (17) | 0.11343 (13) | 0.0396 (11) | |
H65 | 0.3992 | 0.7025 | 0.1214 | 0.048* | |
C66 | 0.4958 (2) | 0.66051 (18) | 0.09665 (13) | 0.0423 (11) | |
H66 | 0.5065 | 0.6951 | 0.0936 | 0.051* | |
Si51 | 0.05987 (5) | 0.60053 (5) | 0.21928 (3) | 0.0248 (3) | |
O51 | 0.08670 (11) | 0.65377 (9) | 0.20128 (9) | 0.0304 (6) | |
H51 | 0.1293 | 0.6385 | 0.1955 | 0.046* | |
C511 | −0.03746 (18) | 0.63410 (16) | 0.21561 (12) | 0.0268 (10) | |
C512 | −0.07563 (19) | 0.61090 (15) | 0.18988 (12) | 0.0295 (10) | |
H512 | −0.0513 | 0.5779 | 0.1735 | 0.035* | |
C513 | −0.1479 (2) | 0.63517 (18) | 0.18802 (13) | 0.0372 (11) | |
H513 | −0.1726 | 0.6188 | 0.1703 | 0.045* | |
C514 | −0.1842 (2) | 0.68272 (18) | 0.21156 (13) | 0.0394 (11) | |
H514 | −0.2339 | 0.6992 | 0.2102 | 0.047* | |
C515 | −0.1482 (2) | 0.70650 (17) | 0.23726 (13) | 0.0384 (11) | |
H515 | −0.1733 | 0.7396 | 0.2534 | 0.046* | |
C516 | −0.07596 (19) | 0.68244 (17) | 0.23963 (12) | 0.0334 (10) | |
H516 | −0.0519 | 0.6989 | 0.2578 | 0.040* | |
C521 | 0.09397 (17) | 0.54014 (16) | 0.18097 (12) | 0.0256 (9) | |
C522 | 0.09447 (18) | 0.55570 (18) | 0.13355 (13) | 0.0338 (10) | |
H522 | 0.0783 | 0.5968 | 0.1218 | 0.041* | |
C523 | 0.11779 (19) | 0.51293 (19) | 0.10356 (14) | 0.0397 (11) | |
H523 | 0.1175 | 0.5246 | 0.0717 | 0.048* | |
C524 | 0.14166 (19) | 0.45278 (19) | 0.12034 (15) | 0.0410 (11) | |
H524 | 0.1583 | 0.4231 | 0.1000 | 0.049* | |
C525 | 0.14130 (18) | 0.43596 (17) | 0.16662 (15) | 0.0378 (11) | |
H525 | 0.1571 | 0.3947 | 0.1780 | 0.045* | |
C526 | 0.11785 (17) | 0.47930 (17) | 0.19672 (13) | 0.0302 (10) | |
H526 | 0.1181 | 0.4672 | 0.2285 | 0.036* | |
C531 | 0.09004 (18) | 0.56735 (15) | 0.27932 (12) | 0.0253 (9) | |
C532 | 0.16000 (19) | 0.54598 (16) | 0.29381 (13) | 0.0372 (11) | |
H532 | 0.1932 | 0.5508 | 0.2731 | 0.045* | |
C533 | 0.1823 (2) | 0.51796 (18) | 0.33748 (14) | 0.0464 (12) | |
H533 | 0.2303 | 0.5040 | 0.3465 | 0.056* | |
C534 | 0.1350 (2) | 0.51003 (16) | 0.36822 (13) | 0.0399 (11) | |
H534 | 0.1503 | 0.4901 | 0.3981 | 0.048* | |
C535 | 0.0659 (2) | 0.53136 (17) | 0.35467 (13) | 0.0417 (11) | |
H535 | 0.0331 | 0.5266 | 0.3757 | 0.050* | |
C536 | 0.04307 (19) | 0.55944 (16) | 0.31146 (12) | 0.0323 (10) | |
H536 | −0.0052 | 0.5738 | 0.3031 | 0.039* | |
Si52 | 0.04108 (5) | 0.80832 (5) | 0.23724 (4) | 0.0291 (3) | |
O52 | 0.05285 (13) | 0.77723 (10) | 0.18970 (8) | 0.0361 (7) | |
H52 | 0.0544 | 0.7422 | 0.1952 | 0.054* | |
C541 | 0.07691 (19) | 0.86825 (17) | 0.23127 (13) | 0.0352 (10) | |
C542 | 0.0363 (2) | 0.92797 (19) | 0.23152 (18) | 0.0818 (18) | |
H542 | −0.0129 | 0.9402 | 0.2334 | 0.098* | |
C543 | 0.0647 (3) | 0.9713 (2) | 0.2291 (2) | 0.107 (2) | |
H543 | 0.0353 | 1.0124 | 0.2294 | 0.129* | |
C544 | 0.1355 (2) | 0.9542 (2) | 0.22621 (17) | 0.0656 (15) | |
H544 | 0.1551 | 0.9836 | 0.2244 | 0.079* | |
C545 | 0.1767 (2) | 0.89692 (19) | 0.22589 (14) | 0.0533 (13) | |
H545 | 0.2258 | 0.8851 | 0.2235 | 0.064* | |
C546 | 0.1474 (2) | 0.85449 (17) | 0.22916 (13) | 0.0456 (11) | |
H546 | 0.1779 | 0.8135 | 0.2300 | 0.055* | |
C551 | 0.0899 (2) | 0.74963 (16) | 0.28505 (14) | 0.0346 (10) | |
C552 | 0.1595 (2) | 0.71266 (17) | 0.27849 (15) | 0.0510 (12) | |
H552 | 0.1799 | 0.7179 | 0.2502 | 0.061* | |
C553 | 0.1993 (3) | 0.6685 (2) | 0.3125 (2) | 0.0736 (17) | |
H553 | 0.2466 | 0.6445 | 0.3077 | 0.088* | |
C554 | 0.1698 (3) | 0.6597 (2) | 0.3534 (2) | 0.086 (2) | |
H554 | 0.1970 | 0.6299 | 0.3770 | 0.103* | |
C555 | 0.1018 (3) | 0.6939 (2) | 0.35967 (17) | 0.0789 (18) | |
H555 | 0.0811 | 0.6873 | 0.3875 | 0.095* | |
C556 | 0.0623 (2) | 0.73847 (19) | 0.32575 (15) | 0.0541 (13) | |
H556 | 0.0148 | 0.7619 | 0.3309 | 0.065* | |
C561 | −0.05373 (19) | 0.84454 (15) | 0.24768 (13) | 0.0287 (10) | |
C562 | −0.1035 (2) | 0.84346 (17) | 0.21671 (13) | 0.0399 (11) | |
H562 | −0.0882 | 0.8214 | 0.1913 | 0.048* | |
C563 | −0.1738 (2) | 0.87329 (19) | 0.22184 (16) | 0.0548 (13) | |
H563 | −0.2064 | 0.8721 | 0.1998 | 0.066* | |
C564 | −0.1977 (2) | 0.90503 (19) | 0.25876 (18) | 0.0562 (14) | |
H564 | −0.2464 | 0.9254 | 0.2623 | 0.067* | |
C565 | −0.1501 (2) | 0.90676 (18) | 0.29028 (15) | 0.0511 (12) | |
H565 | −0.1660 | 0.9284 | 0.3158 | 0.061* | |
C566 | −0.0792 (2) | 0.87703 (17) | 0.28480 (14) | 0.0411 (11) | |
H566 | −0.0470 | 0.8787 | 0.3068 | 0.049* | |
Si61 | 0.69152 (5) | 0.64810 (5) | 0.03268 (3) | 0.0249 (3) | |
O61 | 0.66999 (11) | 0.59201 (9) | 0.05170 (9) | 0.0305 (6) | |
H61 | 0.6305 | 0.6053 | 0.0632 | 0.046* | |
C611 | 0.78902 (18) | 0.61833 (16) | 0.03488 (12) | 0.0248 (9) | |
C612 | 0.82574 (18) | 0.64200 (16) | 0.06072 (12) | 0.0307 (10) | |
H612 | 0.8002 | 0.6743 | 0.0774 | 0.037* | |
C613 | 0.89794 (19) | 0.62028 (17) | 0.06296 (13) | 0.0324 (10) | |
H613 | 0.9214 | 0.6375 | 0.0808 | 0.039* | |
C614 | 0.9354 (2) | 0.57347 (18) | 0.03906 (13) | 0.0386 (11) | |
H614 | 0.9850 | 0.5581 | 0.0402 | 0.046* | |
C615 | 0.9003 (2) | 0.54868 (17) | 0.01321 (13) | 0.0425 (11) | |
H615 | 0.9263 | 0.5161 | −0.0032 | 0.051* | |
C616 | 0.82848 (19) | 0.57063 (16) | 0.01105 (12) | 0.0324 (10) | |
H616 | 0.8054 | 0.5531 | −0.0069 | 0.039* | |
C621 | 0.6579 (2) | 0.68010 (16) | −0.02687 (12) | 0.0305 (10) | |
C622 | 0.58705 (19) | 0.69933 (16) | −0.03881 (14) | 0.0392 (11) | |
H622 | 0.5564 | 0.6932 | −0.0166 | 0.047* | |
C623 | 0.5599 (2) | 0.72724 (18) | −0.08219 (16) | 0.0524 (13) | |
H623 | 0.5116 | 0.7392 | −0.0897 | 0.063* | |
C624 | 0.6041 (3) | 0.73733 (18) | −0.11411 (15) | 0.0533 (14) | |
H624 | 0.5858 | 0.7577 | −0.1435 | 0.064* | |
C625 | 0.6743 (2) | 0.71829 (17) | −0.10387 (14) | 0.0522 (13) | |
H625 | 0.7046 | 0.7246 | −0.1262 | 0.063* | |
C626 | 0.7005 (2) | 0.68991 (16) | −0.06089 (13) | 0.0362 (11) | |
H626 | 0.7493 | 0.6766 | −0.0542 | 0.043* | |
C631 | 0.65582 (17) | 0.70815 (16) | 0.07075 (13) | 0.0275 (10) | |
C632 | 0.65654 (18) | 0.69310 (17) | 0.11815 (13) | 0.0318 (10) | |
H632 | 0.6749 | 0.6520 | 0.1301 | 0.038* | |
C633 | 0.63146 (19) | 0.73589 (19) | 0.14832 (13) | 0.0380 (11) | |
H633 | 0.6326 | 0.7241 | 0.1802 | 0.046* | |
C634 | 0.60498 (19) | 0.79546 (19) | 0.13136 (14) | 0.0392 (11) | |
H634 | 0.5877 | 0.8251 | 0.1517 | 0.047* | |
C635 | 0.60334 (18) | 0.81251 (17) | 0.08508 (14) | 0.0367 (11) | |
H635 | 0.5852 | 0.8538 | 0.0737 | 0.044* | |
C636 | 0.62823 (17) | 0.76924 (17) | 0.05492 (13) | 0.0324 (10) | |
H636 | 0.6264 | 0.7815 | 0.0230 | 0.039* | |
Si62 | 0.71322 (5) | 0.43891 (5) | 0.01018 (4) | 0.0290 (3) | |
O62 | 0.69805 (13) | 0.47110 (10) | 0.05719 (8) | 0.0347 (7) | |
H62 | 0.6920 | 0.5073 | 0.0511 | 0.052* | |
C641 | 0.67663 (19) | 0.37956 (16) | 0.01566 (12) | 0.0319 (10) | |
C642 | 0.7180 (2) | 0.3204 (2) | 0.0295 (2) | 0.110 (2) | |
H642 | 0.7663 | 0.3092 | 0.0364 | 0.132* | |
C643 | 0.6902 (3) | 0.2769 (2) | 0.0334 (3) | 0.149 (3) | |
H643 | 0.7196 | 0.2366 | 0.0437 | 0.179* | |
C644 | 0.6217 (3) | 0.2911 (2) | 0.02284 (18) | 0.0770 (17) | |
H644 | 0.6035 | 0.2608 | 0.0247 | 0.092* | |
C645 | 0.5804 (2) | 0.34803 (19) | 0.00982 (14) | 0.0527 (13) | |
H645 | 0.5323 | 0.3585 | 0.0026 | 0.063* | |
C646 | 0.6074 (2) | 0.39187 (17) | 0.00685 (13) | 0.0476 (12) | |
H646 | 0.5766 | 0.4323 | −0.0017 | 0.057* | |
C651 | 0.80917 (18) | 0.40109 (16) | 0.00282 (13) | 0.0300 (10) | |
C652 | 0.8571 (2) | 0.40766 (16) | 0.03269 (13) | 0.0382 (11) | |
H652 | 0.8403 | 0.4329 | 0.0562 | 0.046* | |
C653 | 0.9281 (2) | 0.37845 (19) | 0.02885 (15) | 0.0506 (13) | |
H653 | 0.9593 | 0.3839 | 0.0496 | 0.061* | |
C654 | 0.9543 (2) | 0.34161 (18) | −0.00458 (16) | 0.0497 (13) | |
H654 | 1.0033 | 0.3213 | −0.0069 | 0.060* | |
C655 | 0.9082 (2) | 0.33450 (18) | −0.03491 (15) | 0.0512 (12) | |
H655 | 0.9256 | 0.3093 | −0.0583 | 0.061* | |
C656 | 0.8368 (2) | 0.36417 (18) | −0.03113 (15) | 0.0455 (12) | |
H656 | 0.8059 | 0.3591 | −0.0523 | 0.055* | |
C661 | 0.6705 (2) | 0.49564 (17) | −0.03976 (13) | 0.0335 (10) | |
C662 | 0.5998 (2) | 0.53355 (16) | −0.04023 (14) | 0.0425 (11) | |
H662 | 0.5737 | 0.5308 | −0.0141 | 0.051* | |
C663 | 0.5665 (2) | 0.57486 (18) | −0.07721 (16) | 0.0493 (12) | |
H663 | 0.5179 | 0.5987 | −0.0770 | 0.059* | |
C664 | 0.6047 (3) | 0.5810 (2) | −0.11433 (15) | 0.0576 (14) | |
H664 | 0.5823 | 0.6092 | −0.1400 | 0.069* | |
C665 | 0.6742 (3) | 0.5470 (2) | −0.11446 (15) | 0.0638 (14) | |
H665 | 0.7007 | 0.5524 | −0.1397 | 0.077* | |
C666 | 0.7067 (2) | 0.50413 (18) | −0.07757 (14) | 0.0486 (12) | |
H666 | 0.7551 | 0.4800 | −0.0784 | 0.058* | |
N71 | −0.03019 (16) | 0.87758 (15) | 0.42090 (11) | 0.0383 (9) | |
C72 | −0.02698 (19) | 0.92368 (17) | 0.39393 (14) | 0.0416 (11) | |
H72A | −0.0678 | 0.9595 | 0.3889 | 0.050* | |
C73 | 0.03367 (19) | 0.92175 (17) | 0.37272 (13) | 0.0421 (11) | |
H73 | 0.0334 | 0.9556 | 0.3532 | 0.051* | |
C74 | 0.0943 (2) | 0.87090 (17) | 0.37995 (13) | 0.0311 (10) | |
C75 | 0.0903 (2) | 0.82349 (18) | 0.40743 (14) | 0.0487 (12) | |
H75 | 0.1303 | 0.7872 | 0.4133 | 0.058* | |
C76 | 0.0278 (2) | 0.82873 (19) | 0.42662 (15) | 0.0509 (12) | |
H76 | 0.0264 | 0.7949 | 0.4452 | 0.061* | |
N81 | 0.28931 (16) | 0.86176 (16) | 0.32446 (11) | 0.0400 (9) | |
C82 | 0.2717 (2) | 0.81442 (18) | 0.32850 (14) | 0.0498 (12) | |
H82A | 0.3040 | 0.7779 | 0.3194 | 0.060* | |
C83 | 0.2092 (2) | 0.81598 (18) | 0.34521 (13) | 0.0410 (11) | |
H83 | 0.1988 | 0.7812 | 0.3470 | 0.049* | |
C84 | 0.1614 (2) | 0.86812 (18) | 0.35945 (13) | 0.0319 (10) | |
C85 | 0.17859 (19) | 0.91711 (17) | 0.35437 (13) | 0.0390 (11) | |
H85 | 0.1470 | 0.9543 | 0.3628 | 0.047* | |
C86 | 0.2424 (2) | 0.91211 (19) | 0.33687 (13) | 0.0424 (12) | |
H86 | 0.2532 | 0.9467 | 0.3336 | 0.051* | |
Si71 | −0.18745 (5) | 0.84775 (4) | 0.46994 (3) | 0.0239 (3) | |
O71 | −0.16113 (11) | 0.90122 (9) | 0.45183 (9) | 0.0312 (6) | |
H71 | −0.1194 | 0.8861 | 0.4441 | 0.047* | |
C711 | −0.28506 (18) | 0.88035 (16) | 0.46610 (12) | 0.0256 (9) | |
C712 | −0.32159 (18) | 0.85439 (16) | 0.44129 (12) | 0.0320 (10) | |
H712 | −0.2963 | 0.8207 | 0.4259 | 0.038* | |
C713 | −0.3944 (2) | 0.87774 (17) | 0.43922 (13) | 0.0360 (11) | |
H713 | −0.4183 | 0.8600 | 0.4223 | 0.043* | |
C714 | −0.4317 (2) | 0.92616 (18) | 0.46142 (13) | 0.0394 (11) | |
H714 | −0.4814 | 0.9416 | 0.4601 | 0.047* | |
C715 | −0.3970 (2) | 0.95247 (18) | 0.48572 (13) | 0.0455 (12) | |
H715 | −0.4228 | 0.9865 | 0.5007 | 0.055* | |
C716 | −0.3249 (2) | 0.92924 (17) | 0.48814 (12) | 0.0361 (11) | |
H716 | −0.3018 | 0.9473 | 0.5054 | 0.043* | |
C721 | −0.15748 (19) | 0.81702 (15) | 0.53045 (12) | 0.0270 (10) | |
C722 | −0.08787 (19) | 0.80210 (16) | 0.54514 (13) | 0.0372 (11) | |
H722 | −0.0564 | 0.8099 | 0.5244 | 0.045* | |
C723 | −0.0644 (2) | 0.77623 (18) | 0.58942 (14) | 0.0485 (12) | |
H723 | −0.0174 | 0.7671 | 0.5990 | 0.058* | |
C724 | −0.1094 (2) | 0.76366 (17) | 0.61975 (14) | 0.0487 (13) | |
H724 | −0.0928 | 0.7447 | 0.6497 | 0.058* | |
C725 | −0.1778 (2) | 0.77849 (16) | 0.60675 (13) | 0.0448 (12) | |
H725 | −0.2090 | 0.7709 | 0.6278 | 0.054* | |
C726 | −0.2011 (2) | 0.80476 (16) | 0.56245 (13) | 0.0342 (10) | |
H726 | −0.2486 | 0.8147 | 0.5537 | 0.041* | |
C731 | −0.15240 (17) | 0.78653 (16) | 0.43286 (12) | 0.0261 (10) | |
C732 | −0.14660 (18) | 0.80002 (17) | 0.38591 (13) | 0.0344 (10) | |
H732 | −0.1602 | 0.8408 | 0.3736 | 0.041* | |
C733 | −0.1219 (2) | 0.75646 (19) | 0.35696 (14) | 0.0441 (12) | |
H733 | −0.1195 | 0.7673 | 0.3252 | 0.053* | |
C734 | −0.10074 (19) | 0.69725 (18) | 0.37405 (15) | 0.0407 (11) | |
H734 | −0.0825 | 0.6670 | 0.3543 | 0.049* | |
C735 | −0.10595 (19) | 0.68194 (17) | 0.41973 (15) | 0.0386 (11) | |
H735 | −0.0924 | 0.6410 | 0.4314 | 0.046* | |
C736 | −0.13084 (17) | 0.72573 (16) | 0.44913 (13) | 0.0314 (10) | |
H736 | −0.1333 | 0.7143 | 0.4808 | 0.038* | |
Si72 | −0.20626 (5) | 1.05773 (5) | 0.48952 (4) | 0.0291 (3) | |
O72 | −0.19141 (14) | 1.02166 (10) | 0.44488 (8) | 0.0394 (7) | |
H72 | −0.1909 | 0.9872 | 0.4522 | 0.059* | |
C741 | −0.1720 (2) | 1.11799 (16) | 0.47796 (13) | 0.0358 (10) | |
C742 | −0.2127 (2) | 1.17770 (18) | 0.48078 (14) | 0.0517 (12) | |
H742 | −0.2601 | 1.1888 | 0.4887 | 0.062* | |
C743 | −0.1863 (3) | 1.22202 (19) | 0.47238 (16) | 0.0694 (15) | |
H743 | −0.2158 | 1.2628 | 0.4740 | 0.083* | |
C744 | −0.1179 (2) | 1.2068 (2) | 0.46180 (16) | 0.0628 (14) | |
H744 | −0.0997 | 1.2370 | 0.4566 | 0.075* | |
C745 | −0.0763 (2) | 1.1493 (2) | 0.45862 (14) | 0.0589 (13) | |
H745 | −0.0289 | 1.1388 | 0.4508 | 0.071* | |
C746 | −0.1031 (2) | 1.10531 (17) | 0.46682 (12) | 0.0444 (11) | |
H746 | −0.0730 | 1.0648 | 0.4647 | 0.053* | |
C751 | −0.30138 (19) | 1.09313 (16) | 0.49893 (13) | 0.0295 (10) | |
C752 | −0.3501 (2) | 1.09577 (17) | 0.46530 (14) | 0.0454 (12) | |
H752 | −0.3342 | 1.0773 | 0.4384 | 0.055* | |
C753 | −0.4209 (3) | 1.1249 (2) | 0.47073 (18) | 0.0630 (15) | |
H753 | −0.4530 | 1.1259 | 0.4475 | 0.076* | |
C754 | −0.4457 (2) | 1.15231 (19) | 0.5090 (2) | 0.0613 (15) | |
H754 | −0.4945 | 1.1726 | 0.5122 | 0.074* | |
C755 | −0.3986 (2) | 1.15011 (17) | 0.54298 (16) | 0.0502 (12) | |
H755 | −0.4151 | 1.1690 | 0.5697 | 0.060* | |
C756 | −0.3275 (2) | 1.12024 (17) | 0.53791 (15) | 0.0412 (11) | |
H756 | −0.2958 | 1.1183 | 0.5617 | 0.049* | |
C761 | −0.16128 (19) | 1.00631 (16) | 0.54206 (12) | 0.0322 (10) | |
C762 | −0.1955 (2) | 0.97686 (16) | 0.56957 (13) | 0.0389 (11) | |
H762 | −0.2429 | 0.9845 | 0.5624 | 0.047* | |
C763 | −0.1616 (2) | 0.93657 (17) | 0.60726 (13) | 0.0472 (12) | |
H763 | −0.1858 | 0.9163 | 0.6250 | 0.057* | |
C764 | −0.0940 (2) | 0.92558 (17) | 0.61923 (14) | 0.0486 (12) | |
H764 | −0.0716 | 0.8983 | 0.6454 | 0.058* | |
C765 | −0.0587 (2) | 0.95392 (18) | 0.59347 (14) | 0.0506 (12) | |
H765 | −0.0115 | 0.9462 | 0.6014 | 0.061* | |
C766 | −0.09205 (19) | 0.99401 (17) | 0.55568 (13) | 0.0463 (11) | |
H766 | −0.0671 | 1.0139 | 0.5383 | 0.056* | |
Si81 | 0.44209 (5) | 0.90282 (5) | 0.28165 (3) | 0.0254 (3) | |
O81 | 0.41926 (11) | 0.84797 (10) | 0.30130 (9) | 0.0328 (7) | |
H81 | 0.3761 | 0.8615 | 0.3053 | 0.049* | |
C811 | 0.53960 (18) | 0.87139 (16) | 0.28622 (12) | 0.0257 (10) | |
C812 | 0.57624 (18) | 0.89535 (15) | 0.31237 (11) | 0.0281 (10) | |
H812 | 0.5507 | 0.9288 | 0.3279 | 0.034* | |
C813 | 0.6481 (2) | 0.87180 (17) | 0.31616 (13) | 0.0354 (11) | |
H813 | 0.6715 | 0.8895 | 0.3336 | 0.042* | |
C814 | 0.68597 (19) | 0.82266 (18) | 0.29461 (13) | 0.0370 (11) | |
H814 | 0.7356 | 0.8060 | 0.2973 | 0.044* | |
C815 | 0.6515 (2) | 0.79755 (18) | 0.26894 (13) | 0.0442 (12) | |
H815 | 0.6776 | 0.7634 | 0.2541 | 0.053* | |
C816 | 0.5795 (2) | 0.82169 (17) | 0.26467 (13) | 0.0375 (11) | |
H816 | 0.5567 | 0.8041 | 0.2467 | 0.045* | |
C821 | 0.40514 (17) | 0.96528 (16) | 0.31767 (12) | 0.0251 (9) | |
C822 | 0.40610 (18) | 0.95220 (18) | 0.36560 (13) | 0.0340 (10) | |
H822 | 0.4257 | 0.9116 | 0.3787 | 0.041* | |
C823 | 0.37955 (19) | 0.99631 (19) | 0.39393 (14) | 0.0400 (11) | |
H823 | 0.3803 | 0.9859 | 0.4260 | 0.048* | |
C824 | 0.35173 (19) | 1.05599 (18) | 0.37559 (14) | 0.0381 (11) | |
H824 | 0.3335 | 1.0866 | 0.3950 | 0.046* | |
C825 | 0.35071 (18) | 1.07076 (17) | 0.32849 (15) | 0.0388 (11) | |
H825 | 0.3325 | 1.1116 | 0.3158 | 0.047* | |
C826 | 0.37640 (18) | 1.02561 (17) | 0.30005 (13) | 0.0326 (10) | |
H826 | 0.3743 | 1.0362 | 0.2679 | 0.039* | |
C831 | 0.41019 (18) | 0.93174 (15) | 0.22119 (12) | 0.0271 (10) | |
C832 | 0.3400 (2) | 0.94720 (16) | 0.20852 (14) | 0.0420 (11) | |
H832 | 0.3096 | 0.9403 | 0.2306 | 0.050* | |
C833 | 0.3137 (2) | 0.97223 (18) | 0.16475 (16) | 0.0520 (13) | |
H833 | 0.2659 | 0.9824 | 0.1568 | 0.062* | |
C834 | 0.3577 (3) | 0.98236 (17) | 0.13256 (15) | 0.0512 (13) | |
H834 | 0.3399 | 1.0006 | 0.1026 | 0.061* | |
C835 | 0.4271 (2) | 0.96613 (17) | 0.14375 (13) | 0.0458 (12) | |
H835 | 0.4574 | 0.9719 | 0.1211 | 0.055* | |
C836 | 0.4535 (2) | 0.94153 (16) | 0.18752 (13) | 0.0365 (11) | |
H836 | 0.5016 | 0.9312 | 0.1948 | 0.044* | |
Si82 | 0.46793 (6) | 0.68938 (5) | 0.26865 (4) | 0.0297 (3) | |
O82 | 0.46663 (14) | 0.72718 (10) | 0.31126 (8) | 0.0413 (7) | |
H82 | 0.4516 | 0.7639 | 0.3018 | 0.062* | |
C841 | 0.43147 (19) | 0.63337 (17) | 0.29019 (13) | 0.0343 (10) | |
C842 | 0.4295 (2) | 0.58907 (19) | 0.26500 (15) | 0.0593 (14) | |
H842 | 0.4467 | 0.5872 | 0.2350 | 0.071* | |
C843 | 0.4028 (2) | 0.5474 (2) | 0.28279 (17) | 0.0655 (15) | |
H843 | 0.4006 | 0.5185 | 0.2644 | 0.079* | |
C844 | 0.3798 (2) | 0.5475 (2) | 0.32601 (17) | 0.0577 (14) | |
H844 | 0.3627 | 0.5181 | 0.3378 | 0.069* | |
C845 | 0.38106 (19) | 0.59014 (19) | 0.35300 (15) | 0.0542 (12) | |
H845 | 0.3646 | 0.5906 | 0.3832 | 0.065* | |
C846 | 0.40722 (19) | 0.63272 (17) | 0.33479 (14) | 0.0446 (11) | |
H846 | 0.4085 | 0.6619 | 0.3532 | 0.054* | |
C851 | 0.56071 (18) | 0.65011 (16) | 0.25287 (13) | 0.0297 (10) | |
C852 | 0.6153 (2) | 0.65436 (17) | 0.27825 (13) | 0.0369 (11) | |
H852 | 0.6044 | 0.6785 | 0.3026 | 0.044* | |
C853 | 0.6843 (2) | 0.62433 (19) | 0.26857 (16) | 0.0477 (13) | |
H853 | 0.7202 | 0.6284 | 0.2860 | 0.057* | |
C854 | 0.7016 (2) | 0.58866 (18) | 0.23389 (16) | 0.0510 (13) | |
H854 | 0.7492 | 0.5676 | 0.2276 | 0.061* | |
C855 | 0.6495 (2) | 0.58332 (17) | 0.20798 (15) | 0.0476 (12) | |
H855 | 0.6611 | 0.5588 | 0.1838 | 0.057* | |
C856 | 0.5801 (2) | 0.61407 (17) | 0.21770 (14) | 0.0383 (11) | |
H856 | 0.5447 | 0.6103 | 0.1997 | 0.046* | |
C861 | 0.41655 (19) | 0.73882 (16) | 0.21732 (12) | 0.0312 (10) | |
C862 | 0.44630 (19) | 0.76960 (16) | 0.18717 (13) | 0.0367 (11) | |
H862 | 0.4943 | 0.7623 | 0.1917 | 0.044* | |
C863 | 0.4089 (2) | 0.81019 (16) | 0.15108 (13) | 0.0422 (12) | |
H863 | 0.4304 | 0.8313 | 0.1317 | 0.051* | |
C864 | 0.3399 (2) | 0.81974 (17) | 0.14338 (14) | 0.0479 (12) | |
H864 | 0.3136 | 0.8475 | 0.1185 | 0.058* | |
C865 | 0.3087 (2) | 0.78923 (17) | 0.17165 (14) | 0.0467 (12) | |
H865 | 0.2613 | 0.7955 | 0.1658 | 0.056* | |
C866 | 0.34636 (18) | 0.74923 (16) | 0.20869 (13) | 0.0398 (11) | |
H866 | 0.3243 | 0.7288 | 0.2283 | 0.048* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
N11 | 0.037 (2) | 0.054 (3) | 0.051 (3) | −0.023 (2) | 0.0098 (19) | −0.011 (2) |
C12 | 0.047 (3) | 0.049 (3) | 0.085 (4) | −0.018 (3) | 0.030 (3) | −0.017 (3) |
C13 | 0.044 (3) | 0.047 (3) | 0.089 (4) | −0.023 (3) | 0.030 (3) | −0.015 (3) |
C14 | 0.026 (2) | 0.047 (3) | 0.028 (3) | −0.017 (2) | 0.0007 (19) | −0.007 (2) |
C15 | 0.028 (3) | 0.044 (3) | 0.057 (3) | −0.015 (2) | 0.009 (2) | −0.016 (2) |
C16 | 0.040 (3) | 0.043 (3) | 0.061 (3) | −0.021 (2) | 0.009 (2) | −0.013 (3) |
N21 | 0.032 (2) | 0.058 (3) | 0.047 (2) | −0.022 (2) | 0.0084 (19) | −0.018 (2) |
C22 | 0.051 (3) | 0.057 (3) | 0.091 (4) | −0.034 (3) | 0.030 (3) | −0.030 (3) |
C23 | 0.046 (3) | 0.040 (3) | 0.090 (4) | −0.026 (3) | 0.026 (3) | −0.021 (3) |
C24 | 0.035 (3) | 0.040 (3) | 0.031 (3) | −0.022 (2) | 0.004 (2) | −0.011 (2) |
C25 | 0.039 (3) | 0.047 (3) | 0.064 (3) | −0.021 (2) | 0.012 (2) | −0.005 (3) |
C26 | 0.043 (3) | 0.057 (3) | 0.074 (4) | −0.027 (3) | 0.016 (3) | 0.004 (3) |
Si11 | 0.0251 (6) | 0.0267 (6) | 0.0252 (7) | −0.0103 (5) | 0.0046 (5) | −0.0023 (5) |
O11 | 0.0273 (16) | 0.0287 (15) | 0.0427 (18) | −0.0120 (13) | 0.0116 (14) | −0.0031 (13) |
C111 | 0.030 (2) | 0.027 (2) | 0.024 (2) | −0.013 (2) | 0.0068 (19) | −0.002 (2) |
C112 | 0.029 (2) | 0.024 (2) | 0.032 (3) | −0.011 (2) | 0.003 (2) | −0.0008 (19) |
C113 | 0.034 (3) | 0.041 (3) | 0.032 (3) | −0.017 (2) | 0.000 (2) | −0.005 (2) |
C114 | 0.029 (3) | 0.045 (3) | 0.036 (3) | −0.011 (2) | 0.000 (2) | 0.001 (2) |
C115 | 0.034 (3) | 0.044 (3) | 0.042 (3) | −0.011 (2) | 0.011 (2) | −0.014 (2) |
C116 | 0.031 (3) | 0.041 (3) | 0.029 (3) | −0.017 (2) | 0.005 (2) | −0.007 (2) |
C121 | 0.021 (2) | 0.031 (2) | 0.027 (2) | −0.0132 (19) | 0.0028 (19) | −0.001 (2) |
C122 | 0.037 (3) | 0.029 (3) | 0.035 (3) | −0.010 (2) | 0.006 (2) | −0.005 (2) |
C123 | 0.042 (3) | 0.053 (3) | 0.025 (3) | −0.021 (3) | 0.004 (2) | −0.009 (2) |
C124 | 0.031 (3) | 0.045 (3) | 0.043 (3) | −0.011 (2) | 0.004 (2) | −0.017 (3) |
C125 | 0.033 (3) | 0.025 (2) | 0.053 (3) | −0.011 (2) | −0.001 (2) | −0.005 (2) |
C126 | 0.027 (2) | 0.031 (2) | 0.035 (3) | −0.014 (2) | 0.004 (2) | −0.002 (2) |
C131 | 0.034 (3) | 0.024 (2) | 0.022 (2) | −0.012 (2) | 0.0067 (19) | −0.0076 (19) |
C132 | 0.028 (3) | 0.043 (3) | 0.037 (3) | −0.010 (2) | 0.005 (2) | −0.008 (2) |
C133 | 0.045 (3) | 0.043 (3) | 0.042 (3) | −0.008 (2) | −0.013 (3) | −0.006 (2) |
C134 | 0.062 (3) | 0.037 (3) | 0.030 (3) | −0.016 (3) | −0.007 (2) | −0.003 (2) |
C135 | 0.056 (3) | 0.039 (3) | 0.033 (3) | −0.021 (2) | 0.004 (2) | −0.003 (2) |
C136 | 0.032 (2) | 0.035 (3) | 0.031 (3) | −0.016 (2) | 0.000 (2) | −0.001 (2) |
Si12 | 0.0295 (7) | 0.0289 (7) | 0.0291 (7) | −0.0114 (6) | −0.0002 (5) | −0.0003 (6) |
O12 | 0.0479 (18) | 0.0286 (15) | 0.0336 (17) | −0.0115 (15) | −0.0058 (13) | 0.0012 (13) |
C141 | 0.030 (2) | 0.032 (2) | 0.030 (3) | −0.0103 (19) | −0.003 (2) | 0.000 (2) |
C142 | 0.060 (3) | 0.050 (3) | 0.039 (3) | −0.033 (3) | 0.005 (2) | −0.005 (2) |
C143 | 0.066 (3) | 0.058 (3) | 0.050 (3) | −0.037 (3) | 0.000 (3) | −0.004 (3) |
C144 | 0.047 (3) | 0.046 (3) | 0.055 (3) | −0.028 (2) | −0.007 (2) | 0.017 (3) |
C145 | 0.040 (3) | 0.050 (3) | 0.036 (3) | −0.019 (2) | −0.003 (2) | 0.014 (2) |
C146 | 0.035 (2) | 0.032 (2) | 0.031 (3) | −0.012 (2) | −0.007 (2) | 0.003 (2) |
C151 | 0.033 (3) | 0.023 (2) | 0.030 (3) | −0.011 (2) | 0.001 (2) | 0.007 (2) |
C152 | 0.036 (3) | 0.041 (3) | 0.033 (3) | −0.016 (2) | −0.003 (2) | 0.001 (2) |
C153 | 0.035 (3) | 0.055 (3) | 0.045 (3) | −0.021 (3) | −0.003 (2) | 0.007 (3) |
C154 | 0.031 (3) | 0.039 (3) | 0.067 (4) | −0.011 (2) | 0.009 (3) | 0.007 (3) |
C155 | 0.051 (3) | 0.042 (3) | 0.064 (3) | −0.021 (3) | 0.019 (3) | −0.017 (3) |
C156 | 0.038 (3) | 0.038 (3) | 0.053 (3) | −0.019 (2) | 0.009 (2) | −0.013 (2) |
C161 | 0.032 (2) | 0.023 (2) | 0.030 (3) | −0.0078 (19) | −0.0005 (19) | −0.0024 (19) |
C162 | 0.037 (2) | 0.036 (2) | 0.034 (3) | −0.020 (2) | −0.005 (2) | 0.001 (2) |
C163 | 0.062 (3) | 0.042 (3) | 0.036 (3) | −0.028 (3) | −0.007 (2) | 0.006 (2) |
C164 | 0.059 (3) | 0.037 (3) | 0.054 (3) | −0.018 (3) | −0.024 (3) | 0.010 (2) |
C165 | 0.039 (3) | 0.044 (3) | 0.059 (3) | −0.013 (2) | −0.007 (2) | 0.005 (2) |
C166 | 0.037 (3) | 0.045 (3) | 0.045 (3) | −0.014 (2) | −0.001 (2) | 0.006 (2) |
Si21 | 0.0256 (7) | 0.0264 (6) | 0.0235 (7) | −0.0103 (5) | 0.0033 (5) | −0.0021 (5) |
O21 | 0.0311 (16) | 0.0256 (15) | 0.0396 (17) | −0.0119 (13) | 0.0101 (14) | −0.0024 (13) |
C211 | 0.031 (2) | 0.025 (2) | 0.020 (2) | −0.012 (2) | −0.0031 (19) | 0.0048 (19) |
C212 | 0.032 (3) | 0.031 (2) | 0.035 (3) | −0.014 (2) | 0.004 (2) | −0.006 (2) |
C213 | 0.034 (3) | 0.049 (3) | 0.040 (3) | −0.024 (2) | 0.000 (2) | −0.004 (2) |
C214 | 0.025 (3) | 0.056 (3) | 0.037 (3) | −0.014 (2) | 0.002 (2) | −0.001 (2) |
C215 | 0.033 (3) | 0.041 (3) | 0.043 (3) | −0.006 (2) | 0.010 (2) | −0.013 (2) |
C216 | 0.029 (3) | 0.044 (3) | 0.038 (3) | −0.015 (2) | 0.001 (2) | −0.010 (2) |
C221 | 0.033 (2) | 0.020 (2) | 0.026 (2) | −0.009 (2) | 0.001 (2) | −0.0029 (19) |
C222 | 0.032 (3) | 0.045 (3) | 0.032 (3) | −0.010 (2) | −0.001 (2) | −0.006 (2) |
C223 | 0.036 (3) | 0.043 (3) | 0.044 (3) | −0.005 (2) | −0.010 (2) | −0.011 (2) |
C224 | 0.057 (3) | 0.028 (3) | 0.031 (3) | −0.009 (2) | −0.007 (2) | −0.003 (2) |
C225 | 0.049 (3) | 0.045 (3) | 0.029 (3) | −0.021 (2) | 0.009 (2) | −0.001 (2) |
C226 | 0.036 (3) | 0.038 (3) | 0.029 (3) | −0.019 (2) | 0.000 (2) | −0.002 (2) |
C231 | 0.021 (2) | 0.027 (2) | 0.025 (2) | −0.0080 (19) | 0.0007 (18) | −0.001 (2) |
C232 | 0.030 (2) | 0.034 (3) | 0.025 (2) | −0.012 (2) | −0.0009 (19) | 0.002 (2) |
C233 | 0.031 (3) | 0.027 (3) | 0.049 (3) | −0.009 (2) | 0.000 (2) | −0.006 (2) |
C234 | 0.037 (3) | 0.037 (3) | 0.036 (3) | −0.013 (2) | 0.010 (2) | −0.020 (2) |
C235 | 0.049 (3) | 0.053 (3) | 0.022 (3) | −0.023 (3) | 0.010 (2) | −0.009 (2) |
C236 | 0.044 (3) | 0.033 (3) | 0.026 (3) | −0.014 (2) | 0.006 (2) | −0.003 (2) |
Si22 | 0.0287 (7) | 0.0249 (6) | 0.0342 (7) | −0.0100 (6) | 0.0001 (6) | 0.0026 (6) |
O22 | 0.0490 (18) | 0.0313 (16) | 0.0323 (17) | −0.0114 (16) | −0.0002 (14) | −0.0028 (13) |
C241 | 0.028 (2) | 0.034 (2) | 0.035 (3) | −0.008 (2) | 0.003 (2) | 0.004 (2) |
C242 | 0.081 (4) | 0.059 (3) | 0.035 (3) | −0.043 (3) | 0.005 (3) | −0.003 (2) |
C243 | 0.088 (4) | 0.062 (3) | 0.043 (3) | −0.048 (3) | 0.000 (3) | −0.005 (3) |
C244 | 0.054 (3) | 0.044 (3) | 0.066 (4) | −0.029 (2) | −0.006 (3) | 0.007 (3) |
C245 | 0.039 (3) | 0.055 (3) | 0.044 (3) | −0.019 (2) | −0.003 (2) | 0.015 (2) |
C246 | 0.031 (2) | 0.038 (3) | 0.039 (3) | −0.010 (2) | −0.004 (2) | 0.004 (2) |
C251 | 0.031 (3) | 0.023 (2) | 0.037 (3) | −0.012 (2) | 0.001 (2) | 0.004 (2) |
C252 | 0.033 (3) | 0.042 (3) | 0.039 (3) | −0.015 (2) | −0.004 (2) | 0.000 (2) |
C253 | 0.028 (3) | 0.046 (3) | 0.081 (4) | −0.012 (2) | −0.005 (3) | 0.004 (3) |
C254 | 0.041 (3) | 0.034 (3) | 0.079 (4) | −0.014 (2) | 0.025 (3) | −0.003 (3) |
C255 | 0.054 (3) | 0.037 (3) | 0.046 (3) | −0.019 (3) | 0.014 (3) | 0.000 (2) |
C256 | 0.037 (3) | 0.033 (3) | 0.031 (3) | −0.012 (2) | 0.001 (2) | 0.005 (2) |
C261 | 0.033 (3) | 0.027 (2) | 0.042 (3) | −0.012 (2) | −0.004 (2) | −0.001 (2) |
C262 | 0.036 (3) | 0.035 (3) | 0.041 (3) | −0.014 (2) | −0.006 (2) | 0.001 (2) |
C263 | 0.051 (3) | 0.036 (3) | 0.043 (3) | −0.014 (2) | −0.008 (2) | 0.007 (2) |
C264 | 0.056 (3) | 0.037 (3) | 0.054 (3) | −0.012 (3) | −0.026 (3) | 0.004 (2) |
C265 | 0.034 (3) | 0.049 (3) | 0.078 (4) | −0.010 (2) | −0.017 (3) | 0.009 (3) |
C266 | 0.031 (3) | 0.050 (3) | 0.062 (3) | −0.014 (2) | −0.006 (2) | 0.018 (2) |
N31 | 0.035 (2) | 0.046 (2) | 0.045 (2) | −0.018 (2) | 0.0076 (18) | −0.0075 (19) |
C32 | 0.035 (3) | 0.040 (3) | 0.039 (3) | −0.008 (2) | 0.006 (2) | −0.001 (2) |
C33 | 0.035 (3) | 0.038 (3) | 0.045 (3) | −0.017 (2) | 0.002 (2) | −0.004 (2) |
C34 | 0.027 (3) | 0.043 (3) | 0.031 (3) | −0.016 (2) | 0.001 (2) | −0.006 (2) |
C35 | 0.036 (3) | 0.042 (3) | 0.059 (3) | −0.019 (2) | 0.009 (2) | −0.016 (2) |
C36 | 0.034 (3) | 0.050 (3) | 0.067 (3) | −0.024 (2) | 0.010 (2) | −0.015 (3) |
N41 | 0.040 (2) | 0.053 (3) | 0.055 (3) | −0.028 (2) | 0.015 (2) | −0.016 (2) |
C42 | 0.034 (3) | 0.044 (3) | 0.057 (3) | −0.019 (2) | 0.001 (2) | −0.008 (2) |
C43 | 0.034 (3) | 0.047 (3) | 0.052 (3) | −0.022 (2) | 0.007 (2) | −0.007 (2) |
C44 | 0.030 (3) | 0.041 (3) | 0.039 (3) | −0.020 (2) | 0.003 (2) | −0.012 (2) |
C45 | 0.044 (3) | 0.046 (3) | 0.061 (3) | −0.020 (2) | 0.011 (2) | −0.004 (3) |
C46 | 0.052 (3) | 0.045 (3) | 0.066 (4) | −0.024 (3) | 0.013 (3) | −0.003 (3) |
Si31 | 0.0268 (7) | 0.0266 (6) | 0.0260 (7) | −0.0130 (5) | 0.0022 (5) | −0.0025 (5) |
O31 | 0.0338 (17) | 0.0299 (15) | 0.0392 (18) | −0.0147 (13) | 0.0123 (14) | −0.0051 (13) |
C311 | 0.030 (2) | 0.029 (2) | 0.018 (2) | −0.014 (2) | −0.0017 (19) | 0.0035 (19) |
C312 | 0.030 (3) | 0.026 (2) | 0.028 (2) | −0.011 (2) | 0.0041 (19) | −0.0024 (19) |
C313 | 0.034 (3) | 0.040 (3) | 0.038 (3) | −0.020 (2) | 0.002 (2) | −0.006 (2) |
C314 | 0.029 (3) | 0.043 (3) | 0.036 (3) | −0.013 (2) | 0.003 (2) | 0.000 (2) |
C315 | 0.038 (3) | 0.042 (3) | 0.040 (3) | −0.012 (2) | 0.012 (2) | −0.013 (2) |
C316 | 0.033 (3) | 0.041 (3) | 0.032 (3) | −0.017 (2) | 0.003 (2) | −0.007 (2) |
C321 | 0.030 (2) | 0.022 (2) | 0.034 (3) | −0.010 (2) | −0.005 (2) | −0.0061 (19) |
C322 | 0.040 (3) | 0.043 (3) | 0.039 (3) | −0.007 (2) | −0.005 (2) | −0.013 (2) |
C323 | 0.046 (3) | 0.053 (3) | 0.052 (4) | −0.002 (3) | −0.021 (3) | −0.016 (3) |
C324 | 0.082 (4) | 0.034 (3) | 0.039 (3) | −0.011 (3) | −0.016 (3) | −0.004 (2) |
C325 | 0.080 (4) | 0.042 (3) | 0.028 (3) | −0.027 (3) | −0.003 (3) | 0.001 (2) |
C326 | 0.044 (3) | 0.036 (3) | 0.036 (3) | −0.018 (2) | −0.002 (2) | −0.004 (2) |
C331 | 0.019 (2) | 0.030 (2) | 0.023 (2) | −0.0087 (19) | 0.0024 (18) | −0.004 (2) |
C332 | 0.028 (2) | 0.033 (3) | 0.034 (3) | −0.014 (2) | −0.001 (2) | −0.003 (2) |
C333 | 0.037 (3) | 0.029 (3) | 0.047 (3) | −0.012 (2) | 0.003 (2) | −0.011 (2) |
C334 | 0.034 (3) | 0.040 (3) | 0.051 (3) | −0.016 (2) | 0.009 (2) | −0.025 (2) |
C335 | 0.037 (3) | 0.047 (3) | 0.033 (3) | −0.020 (2) | 0.010 (2) | −0.012 (2) |
C336 | 0.034 (3) | 0.033 (3) | 0.027 (3) | −0.014 (2) | 0.006 (2) | −0.003 (2) |
Si32 | 0.0329 (7) | 0.0290 (7) | 0.0275 (7) | −0.0143 (6) | 0.0005 (5) | −0.0002 (6) |
O32 | 0.0487 (18) | 0.0374 (17) | 0.0257 (16) | −0.0178 (15) | 0.0035 (13) | −0.0021 (13) |
C341 | 0.032 (2) | 0.031 (2) | 0.028 (2) | −0.011 (2) | −0.0015 (19) | −0.002 (2) |
C342 | 0.083 (4) | 0.065 (3) | 0.065 (3) | −0.051 (3) | −0.035 (3) | 0.027 (3) |
C343 | 0.084 (4) | 0.085 (4) | 0.088 (4) | −0.067 (3) | −0.034 (3) | 0.017 (3) |
C344 | 0.051 (3) | 0.045 (3) | 0.067 (3) | −0.028 (3) | 0.007 (3) | −0.005 (3) |
C345 | 0.081 (4) | 0.038 (3) | 0.087 (4) | −0.033 (3) | −0.024 (3) | 0.025 (3) |
C346 | 0.057 (3) | 0.047 (3) | 0.078 (4) | −0.027 (3) | −0.026 (3) | 0.015 (3) |
C351 | 0.039 (3) | 0.032 (2) | 0.031 (3) | −0.016 (2) | −0.005 (2) | 0.002 (2) |
C352 | 0.055 (3) | 0.043 (3) | 0.038 (3) | −0.013 (2) | −0.005 (2) | 0.003 (2) |
C353 | 0.056 (3) | 0.053 (3) | 0.049 (3) | −0.009 (3) | −0.016 (3) | 0.006 (3) |
C354 | 0.083 (4) | 0.041 (3) | 0.052 (4) | −0.012 (3) | −0.034 (3) | 0.007 (3) |
C355 | 0.077 (4) | 0.058 (3) | 0.037 (3) | −0.023 (3) | −0.011 (3) | 0.021 (3) |
C356 | 0.057 (3) | 0.045 (3) | 0.037 (3) | −0.023 (2) | −0.007 (2) | 0.011 (2) |
C361 | 0.041 (3) | 0.027 (2) | 0.030 (3) | −0.020 (2) | −0.002 (2) | 0.006 (2) |
C362 | 0.040 (3) | 0.042 (3) | 0.042 (3) | −0.021 (2) | −0.003 (2) | 0.002 (2) |
C363 | 0.039 (3) | 0.060 (4) | 0.079 (4) | −0.023 (3) | −0.011 (3) | 0.010 (3) |
C364 | 0.039 (3) | 0.041 (3) | 0.101 (5) | −0.016 (3) | 0.024 (3) | 0.010 (3) |
C365 | 0.062 (3) | 0.030 (3) | 0.070 (4) | −0.017 (3) | 0.037 (3) | −0.008 (2) |
C366 | 0.055 (3) | 0.036 (3) | 0.037 (3) | −0.023 (2) | 0.012 (2) | −0.007 (2) |
Si41 | 0.0248 (6) | 0.0268 (6) | 0.0229 (7) | −0.0107 (5) | 0.0018 (5) | −0.0016 (5) |
O41 | 0.0286 (16) | 0.0280 (15) | 0.0406 (18) | −0.0126 (13) | 0.0083 (14) | −0.0057 (13) |
C411 | 0.025 (2) | 0.029 (2) | 0.020 (2) | −0.010 (2) | 0.0056 (18) | −0.0025 (19) |
C412 | 0.028 (3) | 0.036 (3) | 0.034 (3) | −0.013 (2) | 0.002 (2) | −0.004 (2) |
C413 | 0.030 (3) | 0.044 (3) | 0.036 (3) | −0.021 (2) | 0.003 (2) | −0.003 (2) |
C414 | 0.025 (3) | 0.045 (3) | 0.033 (3) | −0.010 (2) | 0.004 (2) | 0.000 (2) |
C415 | 0.032 (3) | 0.046 (3) | 0.042 (3) | −0.010 (2) | 0.009 (2) | −0.011 (2) |
C416 | 0.032 (3) | 0.040 (3) | 0.028 (3) | −0.016 (2) | 0.006 (2) | −0.007 (2) |
C421 | 0.043 (3) | 0.030 (2) | 0.021 (2) | −0.016 (2) | 0.001 (2) | −0.0056 (19) |
C422 | 0.035 (3) | 0.057 (3) | 0.038 (3) | −0.011 (2) | −0.003 (2) | −0.010 (2) |
C423 | 0.049 (3) | 0.055 (3) | 0.039 (3) | 0.003 (3) | −0.017 (3) | −0.019 (3) |
C424 | 0.090 (4) | 0.036 (3) | 0.022 (3) | −0.015 (3) | −0.012 (3) | −0.001 (2) |
C425 | 0.085 (4) | 0.056 (3) | 0.024 (3) | −0.038 (3) | 0.001 (3) | 0.002 (2) |
C426 | 0.058 (3) | 0.049 (3) | 0.029 (3) | −0.032 (3) | −0.001 (2) | 0.003 (2) |
C431 | 0.018 (2) | 0.030 (2) | 0.036 (3) | −0.0134 (19) | 0.0025 (19) | −0.003 (2) |
C432 | 0.039 (3) | 0.034 (3) | 0.027 (3) | −0.012 (2) | 0.006 (2) | 0.000 (2) |
C433 | 0.048 (3) | 0.055 (3) | 0.026 (3) | −0.026 (3) | 0.008 (2) | −0.012 (2) |
C434 | 0.033 (3) | 0.041 (3) | 0.047 (3) | −0.013 (2) | 0.007 (2) | −0.019 (2) |
C435 | 0.027 (2) | 0.029 (3) | 0.047 (3) | −0.009 (2) | 0.000 (2) | −0.007 (2) |
C436 | 0.026 (2) | 0.032 (3) | 0.035 (3) | −0.012 (2) | 0.001 (2) | −0.001 (2) |
Si42 | 0.0288 (7) | 0.0269 (7) | 0.0255 (7) | −0.0094 (6) | −0.0036 (5) | 0.0023 (6) |
O42 | 0.0497 (18) | 0.0291 (16) | 0.0283 (16) | −0.0125 (15) | −0.0028 (13) | 0.0007 (13) |
C441 | 0.031 (2) | 0.030 (2) | 0.034 (3) | −0.0085 (19) | 0.002 (2) | −0.001 (2) |
C442 | 0.059 (3) | 0.051 (3) | 0.042 (3) | −0.033 (3) | 0.000 (2) | −0.004 (2) |
C443 | 0.058 (3) | 0.056 (3) | 0.051 (3) | −0.031 (3) | 0.003 (3) | −0.011 (3) |
C444 | 0.044 (3) | 0.041 (3) | 0.072 (4) | −0.024 (2) | −0.009 (3) | 0.005 (3) |
C445 | 0.038 (3) | 0.049 (3) | 0.054 (3) | −0.015 (2) | −0.004 (2) | 0.019 (2) |
C446 | 0.037 (3) | 0.046 (3) | 0.039 (3) | −0.018 (2) | −0.003 (2) | 0.006 (2) |
C451 | 0.038 (3) | 0.029 (2) | 0.025 (3) | −0.013 (2) | −0.007 (2) | −0.0001 (19) |
C452 | 0.041 (3) | 0.054 (3) | 0.049 (3) | −0.018 (2) | −0.006 (2) | 0.008 (2) |
C453 | 0.042 (3) | 0.057 (3) | 0.062 (4) | −0.006 (3) | −0.017 (3) | 0.012 (3) |
C454 | 0.064 (4) | 0.040 (3) | 0.045 (3) | −0.005 (3) | −0.022 (3) | 0.007 (3) |
C455 | 0.080 (4) | 0.048 (3) | 0.039 (3) | −0.016 (3) | 0.003 (3) | 0.014 (3) |
C456 | 0.050 (3) | 0.040 (3) | 0.037 (3) | −0.009 (2) | 0.001 (2) | 0.009 (2) |
C461 | 0.036 (3) | 0.029 (2) | 0.025 (2) | −0.018 (2) | −0.001 (2) | 0.005 (2) |
C462 | 0.034 (3) | 0.041 (3) | 0.043 (3) | −0.019 (2) | −0.006 (2) | 0.004 (2) |
C463 | 0.030 (3) | 0.056 (3) | 0.053 (3) | −0.020 (2) | −0.006 (2) | 0.008 (3) |
C464 | 0.037 (3) | 0.034 (3) | 0.064 (3) | −0.010 (2) | 0.011 (3) | 0.003 (2) |
C465 | 0.050 (3) | 0.033 (3) | 0.043 (3) | −0.017 (2) | 0.014 (2) | −0.003 (2) |
C466 | 0.038 (3) | 0.033 (2) | 0.036 (3) | −0.015 (2) | 0.003 (2) | −0.005 (2) |
N51 | 0.032 (2) | 0.044 (2) | 0.052 (3) | −0.0177 (19) | 0.0106 (19) | −0.011 (2) |
C52 | 0.032 (3) | 0.048 (3) | 0.053 (3) | −0.018 (2) | 0.002 (2) | −0.002 (2) |
C53 | 0.036 (3) | 0.041 (3) | 0.056 (3) | −0.019 (2) | 0.004 (2) | 0.000 (2) |
C54 | 0.035 (3) | 0.037 (3) | 0.031 (3) | −0.021 (2) | 0.004 (2) | −0.008 (2) |
C55 | 0.037 (3) | 0.037 (3) | 0.061 (3) | −0.010 (2) | 0.011 (2) | −0.002 (2) |
C56 | 0.050 (3) | 0.049 (3) | 0.069 (4) | −0.020 (3) | 0.025 (3) | 0.004 (3) |
N61 | 0.028 (2) | 0.046 (2) | 0.044 (2) | −0.0152 (19) | 0.0074 (17) | −0.0063 (19) |
C62 | 0.034 (3) | 0.043 (3) | 0.039 (3) | −0.014 (2) | 0.006 (2) | 0.001 (2) |
C63 | 0.034 (3) | 0.033 (3) | 0.040 (3) | −0.015 (2) | 0.007 (2) | 0.003 (2) |
C64 | 0.026 (3) | 0.041 (3) | 0.033 (3) | −0.013 (2) | 0.003 (2) | −0.008 (2) |
C65 | 0.034 (3) | 0.035 (3) | 0.055 (3) | −0.018 (2) | 0.007 (2) | −0.011 (2) |
C66 | 0.037 (3) | 0.042 (3) | 0.055 (3) | −0.023 (2) | 0.008 (2) | −0.007 (2) |
Si51 | 0.0245 (6) | 0.0270 (6) | 0.0239 (7) | −0.0113 (5) | 0.0024 (5) | −0.0018 (5) |
O51 | 0.0241 (15) | 0.0298 (15) | 0.0362 (17) | −0.0105 (12) | 0.0053 (14) | 0.0001 (13) |
C511 | 0.032 (2) | 0.031 (2) | 0.020 (2) | −0.016 (2) | 0.0021 (19) | 0.004 (2) |
C512 | 0.033 (3) | 0.027 (2) | 0.027 (2) | −0.012 (2) | 0.000 (2) | 0.0001 (19) |
C513 | 0.030 (3) | 0.052 (3) | 0.034 (3) | −0.023 (2) | 0.001 (2) | 0.004 (2) |
C514 | 0.024 (3) | 0.054 (3) | 0.035 (3) | −0.013 (2) | 0.005 (2) | 0.006 (2) |
C515 | 0.032 (3) | 0.044 (3) | 0.030 (3) | −0.004 (2) | 0.007 (2) | −0.008 (2) |
C516 | 0.031 (3) | 0.043 (3) | 0.028 (3) | −0.015 (2) | 0.003 (2) | −0.008 (2) |
C521 | 0.021 (2) | 0.032 (2) | 0.024 (2) | −0.0105 (19) | −0.0005 (18) | −0.001 (2) |
C522 | 0.031 (2) | 0.040 (3) | 0.029 (3) | −0.014 (2) | 0.000 (2) | 0.001 (2) |
C523 | 0.044 (3) | 0.054 (3) | 0.029 (3) | −0.025 (3) | 0.006 (2) | −0.013 (2) |
C524 | 0.037 (3) | 0.050 (3) | 0.042 (3) | −0.018 (2) | 0.012 (2) | −0.025 (3) |
C525 | 0.029 (3) | 0.030 (3) | 0.055 (3) | −0.011 (2) | 0.003 (2) | −0.012 (2) |
C526 | 0.028 (2) | 0.034 (3) | 0.028 (2) | −0.012 (2) | −0.0004 (19) | −0.001 (2) |
C531 | 0.026 (2) | 0.023 (2) | 0.026 (2) | −0.0089 (19) | 0.0003 (19) | −0.0045 (19) |
C532 | 0.033 (3) | 0.041 (3) | 0.032 (3) | −0.008 (2) | 0.000 (2) | −0.006 (2) |
C533 | 0.039 (3) | 0.053 (3) | 0.040 (3) | −0.009 (2) | −0.011 (2) | −0.008 (2) |
C534 | 0.057 (3) | 0.032 (3) | 0.025 (3) | −0.013 (2) | −0.007 (2) | 0.001 (2) |
C535 | 0.052 (3) | 0.048 (3) | 0.027 (3) | −0.022 (2) | 0.006 (2) | 0.003 (2) |
C536 | 0.035 (3) | 0.035 (2) | 0.026 (3) | −0.014 (2) | −0.001 (2) | −0.001 (2) |
Si52 | 0.0275 (7) | 0.0277 (7) | 0.0311 (7) | −0.0114 (6) | −0.0009 (5) | 0.0033 (6) |
O52 | 0.0426 (17) | 0.0357 (17) | 0.0279 (16) | −0.0138 (15) | 0.0068 (13) | −0.0009 (13) |
C541 | 0.024 (2) | 0.029 (2) | 0.046 (3) | −0.006 (2) | 0.000 (2) | 0.002 (2) |
C542 | 0.047 (3) | 0.040 (3) | 0.158 (6) | −0.020 (3) | 0.019 (3) | 0.003 (3) |
C543 | 0.067 (4) | 0.040 (3) | 0.219 (7) | −0.025 (3) | 0.029 (4) | −0.016 (4) |
C544 | 0.045 (3) | 0.042 (3) | 0.111 (5) | −0.020 (3) | 0.008 (3) | −0.003 (3) |
C545 | 0.047 (3) | 0.052 (3) | 0.070 (3) | −0.028 (3) | 0.006 (2) | −0.008 (3) |
C546 | 0.050 (3) | 0.037 (3) | 0.054 (3) | −0.023 (2) | 0.001 (2) | 0.000 (2) |
C551 | 0.036 (3) | 0.026 (2) | 0.044 (3) | −0.014 (2) | −0.007 (2) | −0.003 (2) |
C552 | 0.046 (3) | 0.037 (3) | 0.064 (3) | −0.012 (2) | −0.016 (3) | 0.001 (2) |
C553 | 0.062 (4) | 0.044 (3) | 0.100 (5) | −0.008 (3) | −0.041 (4) | 0.002 (3) |
C554 | 0.124 (6) | 0.042 (3) | 0.080 (5) | −0.025 (4) | −0.064 (5) | 0.014 (4) |
C555 | 0.122 (5) | 0.062 (4) | 0.042 (3) | −0.030 (4) | −0.022 (4) | 0.017 (3) |
C556 | 0.071 (3) | 0.053 (3) | 0.036 (3) | −0.026 (3) | −0.003 (3) | 0.008 (3) |
C561 | 0.033 (2) | 0.025 (2) | 0.030 (3) | −0.014 (2) | 0.001 (2) | −0.002 (2) |
C562 | 0.033 (3) | 0.047 (3) | 0.041 (3) | −0.017 (2) | 0.002 (2) | −0.008 (2) |
C563 | 0.033 (3) | 0.062 (3) | 0.070 (4) | −0.020 (3) | −0.006 (3) | −0.005 (3) |
C564 | 0.032 (3) | 0.041 (3) | 0.090 (4) | −0.011 (2) | 0.019 (3) | 0.003 (3) |
C565 | 0.051 (3) | 0.043 (3) | 0.061 (3) | −0.020 (3) | 0.026 (3) | −0.007 (3) |
C566 | 0.044 (3) | 0.038 (3) | 0.044 (3) | −0.018 (2) | 0.004 (2) | −0.008 (2) |
Si61 | 0.0238 (6) | 0.0269 (6) | 0.0244 (7) | −0.0108 (5) | 0.0025 (5) | −0.0013 (5) |
O61 | 0.0280 (16) | 0.0276 (15) | 0.0373 (17) | −0.0117 (13) | 0.0160 (13) | −0.0063 (13) |
C611 | 0.027 (2) | 0.028 (2) | 0.019 (2) | −0.010 (2) | 0.0042 (18) | 0.0019 (19) |
C612 | 0.032 (3) | 0.029 (2) | 0.031 (3) | −0.013 (2) | 0.003 (2) | 0.001 (2) |
C613 | 0.031 (3) | 0.039 (3) | 0.029 (3) | −0.018 (2) | 0.001 (2) | 0.002 (2) |
C614 | 0.023 (2) | 0.049 (3) | 0.040 (3) | −0.010 (2) | 0.001 (2) | −0.003 (2) |
C615 | 0.033 (3) | 0.044 (3) | 0.044 (3) | −0.006 (2) | 0.010 (2) | −0.015 (2) |
C616 | 0.031 (3) | 0.040 (3) | 0.027 (3) | −0.013 (2) | 0.005 (2) | −0.008 (2) |
C621 | 0.037 (3) | 0.029 (2) | 0.026 (3) | −0.014 (2) | −0.002 (2) | −0.003 (2) |
C622 | 0.034 (3) | 0.044 (3) | 0.040 (3) | −0.014 (2) | −0.003 (2) | −0.010 (2) |
C623 | 0.048 (3) | 0.045 (3) | 0.052 (3) | −0.001 (2) | −0.022 (3) | −0.019 (3) |
C624 | 0.084 (4) | 0.031 (3) | 0.033 (3) | −0.010 (3) | −0.017 (3) | −0.004 (2) |
C625 | 0.078 (4) | 0.044 (3) | 0.037 (3) | −0.026 (3) | −0.001 (3) | −0.004 (2) |
C626 | 0.045 (3) | 0.035 (3) | 0.031 (3) | −0.020 (2) | −0.003 (2) | 0.003 (2) |
C631 | 0.022 (2) | 0.036 (3) | 0.027 (3) | −0.015 (2) | 0.0028 (19) | −0.001 (2) |
C632 | 0.029 (2) | 0.029 (2) | 0.034 (3) | −0.009 (2) | 0.002 (2) | 0.000 (2) |
C633 | 0.038 (3) | 0.055 (3) | 0.025 (3) | −0.021 (2) | 0.007 (2) | −0.008 (2) |
C634 | 0.035 (3) | 0.051 (3) | 0.037 (3) | −0.017 (2) | 0.008 (2) | −0.021 (2) |
C635 | 0.029 (3) | 0.029 (3) | 0.051 (3) | −0.009 (2) | −0.004 (2) | −0.007 (2) |
C636 | 0.028 (2) | 0.035 (3) | 0.034 (3) | −0.013 (2) | −0.001 (2) | 0.000 (2) |
Si62 | 0.0289 (7) | 0.0273 (7) | 0.0299 (7) | −0.0115 (6) | 0.0009 (5) | 0.0023 (6) |
O62 | 0.0429 (17) | 0.0278 (16) | 0.0293 (17) | −0.0104 (15) | 0.0072 (13) | −0.0004 (13) |
C641 | 0.032 (2) | 0.028 (2) | 0.033 (3) | −0.010 (2) | 0.005 (2) | 0.003 (2) |
C642 | 0.044 (3) | 0.036 (3) | 0.236 (7) | −0.013 (3) | −0.008 (4) | 0.030 (4) |
C643 | 0.062 (4) | 0.036 (3) | 0.337 (10) | −0.020 (3) | 0.019 (5) | 0.027 (5) |
C644 | 0.062 (4) | 0.035 (3) | 0.142 (5) | −0.029 (3) | 0.023 (4) | −0.003 (3) |
C645 | 0.055 (3) | 0.056 (3) | 0.057 (3) | −0.037 (3) | −0.009 (2) | 0.008 (3) |
C646 | 0.044 (3) | 0.041 (3) | 0.057 (3) | −0.019 (2) | −0.013 (2) | 0.007 (2) |
C651 | 0.031 (2) | 0.026 (2) | 0.032 (3) | −0.011 (2) | 0.003 (2) | 0.002 (2) |
C652 | 0.036 (3) | 0.042 (3) | 0.035 (3) | −0.015 (2) | −0.003 (2) | −0.003 (2) |
C653 | 0.035 (3) | 0.059 (3) | 0.056 (3) | −0.016 (3) | −0.006 (2) | −0.004 (3) |
C654 | 0.029 (3) | 0.043 (3) | 0.074 (4) | −0.012 (2) | 0.010 (3) | 0.000 (3) |
C655 | 0.046 (3) | 0.044 (3) | 0.065 (3) | −0.016 (3) | 0.022 (3) | −0.018 (3) |
C656 | 0.036 (3) | 0.048 (3) | 0.058 (3) | −0.019 (2) | 0.010 (2) | −0.021 (3) |
C661 | 0.040 (3) | 0.034 (2) | 0.032 (3) | −0.021 (2) | −0.002 (2) | 0.000 (2) |
C662 | 0.042 (3) | 0.037 (3) | 0.046 (3) | −0.016 (2) | −0.007 (2) | 0.008 (2) |
C663 | 0.047 (3) | 0.040 (3) | 0.056 (3) | −0.014 (2) | −0.015 (3) | 0.002 (3) |
C664 | 0.079 (4) | 0.054 (3) | 0.037 (3) | −0.027 (3) | −0.018 (3) | 0.009 (3) |
C665 | 0.070 (4) | 0.081 (4) | 0.042 (3) | −0.038 (3) | 0.004 (3) | 0.018 (3) |
C666 | 0.048 (3) | 0.054 (3) | 0.042 (3) | −0.023 (2) | −0.002 (2) | 0.012 (2) |
N71 | 0.035 (2) | 0.038 (2) | 0.045 (2) | −0.0175 (19) | 0.0084 (18) | −0.0061 (19) |
C72 | 0.028 (3) | 0.035 (3) | 0.060 (3) | −0.013 (2) | 0.000 (2) | 0.005 (2) |
C73 | 0.029 (3) | 0.043 (3) | 0.055 (3) | −0.017 (2) | 0.002 (2) | 0.003 (2) |
C74 | 0.027 (2) | 0.042 (3) | 0.030 (3) | −0.018 (2) | 0.001 (2) | −0.008 (2) |
C75 | 0.039 (3) | 0.036 (3) | 0.062 (3) | −0.008 (2) | 0.022 (2) | 0.000 (2) |
C76 | 0.047 (3) | 0.039 (3) | 0.061 (3) | −0.014 (3) | 0.026 (3) | 0.002 (3) |
N81 | 0.029 (2) | 0.048 (2) | 0.041 (2) | −0.0150 (19) | 0.0070 (17) | 0.0000 (19) |
C82 | 0.037 (3) | 0.043 (3) | 0.066 (3) | −0.013 (2) | 0.014 (2) | −0.005 (2) |
C83 | 0.039 (3) | 0.044 (3) | 0.046 (3) | −0.022 (2) | 0.008 (2) | −0.008 (2) |
C84 | 0.033 (3) | 0.043 (3) | 0.026 (2) | −0.020 (2) | 0.001 (2) | −0.005 (2) |
C85 | 0.030 (3) | 0.042 (3) | 0.052 (3) | −0.019 (2) | 0.011 (2) | −0.012 (2) |
C86 | 0.044 (3) | 0.050 (3) | 0.043 (3) | −0.029 (3) | 0.008 (2) | −0.006 (2) |
Si71 | 0.0247 (6) | 0.0257 (6) | 0.0219 (7) | −0.0109 (5) | 0.0026 (5) | −0.0016 (5) |
O71 | 0.0325 (16) | 0.0261 (15) | 0.0363 (17) | −0.0134 (13) | 0.0077 (14) | −0.0016 (13) |
C711 | 0.026 (2) | 0.027 (2) | 0.022 (2) | −0.009 (2) | 0.0045 (19) | −0.0020 (19) |
C712 | 0.030 (3) | 0.034 (3) | 0.029 (3) | −0.010 (2) | 0.002 (2) | 0.000 (2) |
C713 | 0.035 (3) | 0.044 (3) | 0.032 (3) | −0.018 (2) | −0.002 (2) | −0.005 (2) |
C714 | 0.027 (3) | 0.048 (3) | 0.041 (3) | −0.013 (2) | 0.001 (2) | −0.003 (2) |
C715 | 0.033 (3) | 0.051 (3) | 0.046 (3) | −0.006 (2) | 0.010 (2) | −0.020 (2) |
C716 | 0.038 (3) | 0.044 (3) | 0.030 (3) | −0.018 (2) | 0.000 (2) | −0.012 (2) |
C721 | 0.036 (3) | 0.025 (2) | 0.021 (2) | −0.012 (2) | 0.001 (2) | −0.0053 (19) |
C722 | 0.032 (3) | 0.045 (3) | 0.031 (3) | −0.011 (2) | 0.001 (2) | −0.009 (2) |
C723 | 0.045 (3) | 0.050 (3) | 0.036 (3) | −0.003 (2) | −0.019 (3) | −0.006 (2) |
C724 | 0.080 (4) | 0.033 (3) | 0.022 (3) | −0.011 (3) | −0.014 (3) | 0.001 (2) |
C725 | 0.076 (4) | 0.040 (3) | 0.022 (3) | −0.029 (3) | 0.000 (2) | 0.000 (2) |
C726 | 0.043 (3) | 0.037 (3) | 0.027 (3) | −0.020 (2) | −0.001 (2) | 0.000 (2) |
C731 | 0.024 (2) | 0.032 (2) | 0.025 (2) | −0.014 (2) | −0.0012 (19) | −0.001 (2) |
C732 | 0.041 (3) | 0.031 (3) | 0.031 (3) | −0.013 (2) | 0.006 (2) | −0.006 (2) |
C733 | 0.050 (3) | 0.055 (3) | 0.032 (3) | −0.023 (3) | 0.009 (2) | −0.015 (3) |
C734 | 0.039 (3) | 0.040 (3) | 0.046 (3) | −0.014 (2) | 0.007 (2) | −0.024 (3) |
C735 | 0.038 (3) | 0.024 (2) | 0.054 (3) | −0.012 (2) | −0.001 (2) | −0.008 (2) |
C736 | 0.032 (2) | 0.031 (2) | 0.032 (3) | −0.014 (2) | 0.000 (2) | 0.000 (2) |
Si72 | 0.0309 (7) | 0.0245 (6) | 0.0312 (7) | −0.0108 (5) | 0.0035 (5) | −0.0002 (5) |
O72 | 0.0560 (18) | 0.0297 (16) | 0.0312 (17) | −0.0161 (15) | 0.0072 (14) | −0.0011 (13) |
C741 | 0.035 (3) | 0.029 (3) | 0.038 (3) | −0.010 (2) | 0.004 (2) | 0.005 (2) |
C742 | 0.061 (3) | 0.035 (3) | 0.060 (3) | −0.020 (3) | 0.009 (3) | −0.006 (2) |
C743 | 0.091 (4) | 0.035 (3) | 0.089 (4) | −0.031 (3) | 0.019 (3) | −0.010 (3) |
C744 | 0.060 (4) | 0.048 (3) | 0.091 (4) | −0.032 (3) | 0.022 (3) | −0.014 (3) |
C745 | 0.066 (3) | 0.055 (3) | 0.072 (4) | −0.039 (3) | 0.022 (3) | −0.017 (3) |
C746 | 0.053 (3) | 0.044 (3) | 0.043 (3) | −0.025 (2) | 0.010 (2) | −0.009 (2) |
C751 | 0.031 (2) | 0.028 (2) | 0.029 (3) | −0.013 (2) | −0.001 (2) | 0.005 (2) |
C752 | 0.038 (3) | 0.048 (3) | 0.048 (3) | −0.016 (2) | −0.002 (2) | 0.000 (2) |
C753 | 0.047 (4) | 0.069 (4) | 0.070 (4) | −0.023 (3) | −0.011 (3) | 0.009 (3) |
C754 | 0.029 (3) | 0.042 (3) | 0.105 (5) | −0.013 (2) | 0.009 (3) | 0.017 (3) |
C755 | 0.056 (3) | 0.027 (3) | 0.064 (4) | −0.014 (2) | 0.027 (3) | 0.001 (2) |
C756 | 0.045 (3) | 0.031 (3) | 0.043 (3) | −0.012 (2) | 0.005 (2) | 0.005 (2) |
C761 | 0.031 (2) | 0.028 (2) | 0.035 (3) | −0.008 (2) | 0.001 (2) | −0.005 (2) |
C762 | 0.043 (3) | 0.035 (3) | 0.040 (3) | −0.020 (2) | −0.013 (2) | 0.009 (2) |
C763 | 0.062 (3) | 0.039 (3) | 0.045 (3) | −0.027 (2) | −0.009 (2) | 0.007 (2) |
C764 | 0.055 (3) | 0.045 (3) | 0.040 (3) | −0.016 (2) | −0.014 (2) | 0.009 (2) |
C765 | 0.035 (3) | 0.054 (3) | 0.050 (3) | −0.007 (2) | −0.005 (2) | 0.008 (3) |
C766 | 0.031 (3) | 0.050 (3) | 0.048 (3) | −0.008 (2) | 0.003 (2) | 0.007 (2) |
Si81 | 0.0256 (7) | 0.0271 (6) | 0.0248 (7) | −0.0122 (5) | 0.0026 (5) | −0.0019 (5) |
O81 | 0.0285 (15) | 0.0289 (15) | 0.0404 (17) | −0.0113 (13) | 0.0043 (15) | −0.0009 (13) |
C811 | 0.026 (2) | 0.028 (2) | 0.022 (2) | −0.011 (2) | 0.0002 (19) | 0.001 (2) |
C812 | 0.032 (3) | 0.029 (2) | 0.026 (2) | −0.016 (2) | 0.0045 (19) | −0.0052 (19) |
C813 | 0.031 (3) | 0.046 (3) | 0.036 (3) | −0.023 (2) | −0.002 (2) | 0.000 (2) |
C814 | 0.021 (2) | 0.049 (3) | 0.039 (3) | −0.011 (2) | 0.009 (2) | −0.004 (2) |
C815 | 0.034 (3) | 0.048 (3) | 0.050 (3) | −0.013 (2) | 0.009 (2) | −0.015 (2) |
C816 | 0.032 (3) | 0.050 (3) | 0.035 (3) | −0.018 (2) | 0.006 (2) | −0.017 (2) |
C821 | 0.018 (2) | 0.027 (2) | 0.028 (3) | −0.0071 (19) | −0.0007 (19) | 0.001 (2) |
C822 | 0.035 (3) | 0.039 (3) | 0.026 (3) | −0.014 (2) | 0.002 (2) | 0.000 (2) |
C823 | 0.040 (3) | 0.050 (3) | 0.036 (3) | −0.021 (2) | 0.009 (2) | −0.015 (3) |
C824 | 0.034 (3) | 0.043 (3) | 0.044 (3) | −0.018 (2) | 0.013 (2) | −0.024 (2) |
C825 | 0.029 (3) | 0.032 (3) | 0.054 (3) | −0.011 (2) | 0.000 (2) | −0.004 (2) |
C826 | 0.028 (2) | 0.035 (3) | 0.036 (3) | −0.013 (2) | −0.002 (2) | −0.003 (2) |
C831 | 0.028 (2) | 0.021 (2) | 0.032 (3) | −0.0077 (19) | −0.005 (2) | −0.0035 (19) |
C832 | 0.039 (3) | 0.044 (3) | 0.041 (3) | −0.014 (2) | −0.008 (2) | −0.006 (2) |
C833 | 0.047 (3) | 0.045 (3) | 0.052 (3) | −0.003 (3) | −0.020 (3) | −0.017 (3) |
C834 | 0.071 (4) | 0.032 (3) | 0.038 (3) | −0.005 (3) | −0.021 (3) | −0.002 (2) |
C835 | 0.077 (4) | 0.044 (3) | 0.023 (3) | −0.031 (3) | 0.008 (3) | −0.002 (2) |
C836 | 0.047 (3) | 0.039 (3) | 0.029 (3) | −0.024 (2) | 0.001 (2) | −0.004 (2) |
Si82 | 0.0313 (7) | 0.0274 (6) | 0.0287 (7) | −0.0108 (6) | 0.0005 (5) | 0.0005 (6) |
O82 | 0.0549 (19) | 0.0318 (16) | 0.0301 (17) | −0.0100 (16) | −0.0042 (14) | 0.0002 (13) |
C841 | 0.034 (2) | 0.038 (3) | 0.028 (3) | −0.014 (2) | 0.001 (2) | 0.005 (2) |
C842 | 0.092 (4) | 0.065 (3) | 0.044 (3) | −0.056 (3) | 0.010 (3) | −0.006 (3) |
C843 | 0.095 (4) | 0.063 (4) | 0.060 (4) | −0.055 (3) | −0.004 (3) | −0.001 (3) |
C844 | 0.056 (3) | 0.057 (3) | 0.065 (4) | −0.035 (3) | −0.016 (3) | 0.024 (3) |
C845 | 0.042 (3) | 0.059 (3) | 0.056 (3) | −0.019 (2) | 0.004 (2) | 0.015 (3) |
C846 | 0.041 (3) | 0.043 (3) | 0.046 (3) | −0.016 (2) | −0.003 (2) | 0.008 (2) |
C851 | 0.032 (2) | 0.024 (2) | 0.033 (3) | −0.014 (2) | −0.007 (2) | 0.006 (2) |
C852 | 0.041 (3) | 0.043 (3) | 0.027 (3) | −0.018 (2) | 0.000 (2) | 0.001 (2) |
C853 | 0.034 (3) | 0.048 (3) | 0.061 (3) | −0.019 (2) | −0.009 (3) | 0.005 (3) |
C854 | 0.033 (3) | 0.033 (3) | 0.079 (4) | −0.009 (2) | 0.006 (3) | 0.010 (3) |
C855 | 0.040 (3) | 0.040 (3) | 0.065 (3) | −0.014 (2) | 0.016 (3) | −0.018 (2) |
C856 | 0.039 (3) | 0.039 (3) | 0.042 (3) | −0.019 (2) | 0.007 (2) | −0.010 (2) |
C861 | 0.032 (2) | 0.034 (2) | 0.029 (2) | −0.015 (2) | −0.0024 (19) | −0.002 (2) |
C862 | 0.036 (3) | 0.035 (2) | 0.041 (3) | −0.017 (2) | −0.007 (2) | −0.004 (2) |
C863 | 0.047 (3) | 0.043 (3) | 0.036 (3) | −0.022 (2) | −0.016 (2) | 0.009 (2) |
C864 | 0.057 (3) | 0.030 (3) | 0.048 (3) | −0.011 (2) | −0.019 (3) | 0.006 (2) |
C865 | 0.030 (3) | 0.047 (3) | 0.055 (3) | −0.007 (2) | −0.010 (2) | −0.003 (2) |
C866 | 0.029 (2) | 0.040 (3) | 0.045 (3) | −0.008 (2) | 0.002 (2) | −0.003 (2) |
Geometric parameters (Å, º) top
N11—C16 | 1.320 (4) | N51—C56 | 1.328 (5) |
N11—C12 | 1.328 (4) | N51—C52 | 1.333 (4) |
C12—C13 | 1.383 (5) | C52—C53 | 1.382 (5) |
C12—H12A | 0.9500 | C52—H52A | 0.9500 |
C13—C14 | 1.371 (5) | C53—C54 | 1.377 (5) |
C13—H13 | 0.9500 | C53—H53 | 0.9500 |
C14—C15 | 1.384 (4) | C54—C55 | 1.378 (5) |
C14—C24 | 1.498 (4) | C54—C64 | 1.492 (5) |
C15—C16 | 1.387 (5) | C55—C56 | 1.401 (5) |
C15—H15 | 0.9500 | C55—H55 | 0.9500 |
C16—H16 | 0.9500 | C56—H56 | 0.9500 |
N21—C26 | 1.322 (5) | N61—C66 | 1.334 (4) |
N21—C22 | 1.329 (5) | N61—C62 | 1.338 (4) |
C22—C23 | 1.372 (5) | C62—C63 | 1.385 (4) |
C22—H22A | 0.9500 | C62—H62A | 0.9500 |
C23—C24 | 1.381 (5) | C63—C64 | 1.383 (5) |
C23—H23 | 0.9500 | C63—H63 | 0.9500 |
C24—C25 | 1.363 (5) | C64—C65 | 1.391 (4) |
C25—C26 | 1.405 (5) | C65—C66 | 1.386 (5) |
C25—H25 | 0.9500 | C65—H65 | 0.9500 |
C26—H26 | 0.9500 | C66—H66 | 0.9500 |
Si11—O11 | 1.643 (2) | Si51—O51 | 1.640 (2) |
Si11—C131 | 1.863 (4) | Si51—C511 | 1.863 (4) |
Si11—C121 | 1.869 (4) | Si51—C531 | 1.866 (4) |
Si11—C111 | 1.871 (4) | Si51—C521 | 1.868 (4) |
O11—H11 | 0.8400 | O51—H51 | 0.8400 |
C111—C116 | 1.395 (4) | C511—C516 | 1.405 (4) |
C111—C112 | 1.401 (4) | C511—C512 | 1.406 (4) |
C112—C113 | 1.388 (4) | C512—C513 | 1.383 (4) |
C112—H112 | 0.9500 | C512—H512 | 0.9500 |
C113—C114 | 1.372 (5) | C513—C514 | 1.374 (5) |
C113—H113 | 0.9500 | C513—H513 | 0.9500 |
C114—C115 | 1.391 (4) | C514—C515 | 1.382 (4) |
C114—H114 | 0.9500 | C514—H514 | 0.9500 |
C115—C116 | 1.376 (5) | C515—C516 | 1.383 (4) |
C115—H115 | 0.9500 | C515—H515 | 0.9500 |
C116—H116 | 0.9500 | C516—H516 | 0.9500 |
C121—C122 | 1.400 (5) | C521—C526 | 1.394 (4) |
C121—C126 | 1.404 (4) | C521—C522 | 1.408 (4) |
C122—C123 | 1.372 (5) | C522—C523 | 1.381 (5) |
C122—H122 | 0.9500 | C522—H522 | 0.9500 |
C123—C124 | 1.385 (5) | C523—C524 | 1.386 (5) |
C123—H123 | 0.9500 | C523—H523 | 0.9500 |
C124—C125 | 1.372 (5) | C524—C525 | 1.381 (5) |
C124—H124 | 0.9500 | C524—H524 | 0.9500 |
C125—C126 | 1.385 (5) | C525—C526 | 1.393 (5) |
C125—H125 | 0.9500 | C525—H525 | 0.9500 |
C126—H126 | 0.9500 | C526—H526 | 0.9500 |
C131—C136 | 1.395 (4) | C531—C532 | 1.392 (4) |
C131—C132 | 1.402 (4) | C531—C536 | 1.408 (4) |
C132—C133 | 1.382 (5) | C532—C533 | 1.380 (5) |
C132—H132 | 0.9500 | C532—H532 | 0.9500 |
C133—C134 | 1.377 (5) | C533—C534 | 1.386 (5) |
C133—H133 | 0.9500 | C533—H533 | 0.9500 |
C134—C135 | 1.379 (5) | C534—C535 | 1.368 (5) |
C134—H134 | 0.9500 | C534—H534 | 0.9500 |
C135—C136 | 1.386 (5) | C535—C536 | 1.370 (5) |
C135—H135 | 0.9500 | C535—H535 | 0.9500 |
C136—H136 | 0.9500 | C536—H536 | 0.9500 |
Si12—O12 | 1.633 (2) | Si52—O52 | 1.638 (2) |
Si12—C161 | 1.857 (4) | Si52—C561 | 1.859 (4) |
Si12—C141 | 1.861 (4) | Si52—C551 | 1.873 (4) |
Si12—C151 | 1.862 (4) | Si52—C541 | 1.874 (4) |
O12—H12 | 0.8400 | O52—H52 | 0.8400 |
C141—C146 | 1.398 (5) | C541—C542 | 1.372 (5) |
C141—C142 | 1.400 (4) | C541—C546 | 1.373 (5) |
C142—C143 | 1.381 (5) | C542—C543 | 1.394 (5) |
C142—H142 | 0.9500 | C542—H542 | 0.9500 |
C143—C144 | 1.375 (5) | C543—C544 | 1.368 (5) |
C143—H143 | 0.9500 | C543—H543 | 0.9500 |
C144—C145 | 1.368 (5) | C544—C545 | 1.327 (5) |
C144—H144 | 0.9500 | C544—H544 | 0.9500 |
C145—C146 | 1.386 (4) | C545—C546 | 1.385 (4) |
C145—H145 | 0.9500 | C545—H545 | 0.9500 |
C146—H146 | 0.9500 | C546—H546 | 0.9500 |
C151—C156 | 1.402 (5) | C551—C556 | 1.372 (5) |
C151—C152 | 1.403 (4) | C551—C552 | 1.402 (5) |
C152—C153 | 1.378 (5) | C552—C553 | 1.388 (5) |
C152—H152 | 0.9500 | C552—H552 | 0.9500 |
C153—C154 | 1.383 (5) | C553—C554 | 1.382 (7) |
C153—H153 | 0.9500 | C553—H553 | 0.9500 |
C154—C155 | 1.384 (5) | C554—C555 | 1.357 (7) |
C154—H154 | 0.9500 | C554—H554 | 0.9500 |
C155—C156 | 1.379 (5) | C555—C556 | 1.390 (5) |
C155—H155 | 0.9500 | C555—H555 | 0.9500 |
C156—H156 | 0.9500 | C556—H556 | 0.9500 |
C161—C166 | 1.395 (4) | C561—C562 | 1.393 (4) |
C161—C162 | 1.407 (5) | C561—C566 | 1.401 (5) |
C162—C163 | 1.376 (5) | C562—C563 | 1.373 (5) |
C162—H162 | 0.9500 | C562—H562 | 0.9500 |
C163—C164 | 1.382 (5) | C563—C564 | 1.381 (5) |
C163—H163 | 0.9500 | C563—H563 | 0.9500 |
C164—C165 | 1.375 (5) | C564—C565 | 1.376 (5) |
C164—H164 | 0.9500 | C564—H564 | 0.9500 |
C165—C166 | 1.389 (5) | C565—C566 | 1.384 (5) |
C165—H165 | 0.9500 | C565—H565 | 0.9500 |
C166—H166 | 0.9500 | C566—H566 | 0.9500 |
Si21—O21 | 1.639 (2) | Si61—O61 | 1.641 (2) |
Si21—C211 | 1.862 (4) | Si61—C631 | 1.861 (4) |
Si21—C231 | 1.868 (4) | Si61—C621 | 1.861 (4) |
Si21—C221 | 1.868 (4) | Si61—C611 | 1.867 (3) |
O21—H21 | 0.8400 | O61—H61 | 0.8400 |
C211—C212 | 1.394 (4) | C611—C612 | 1.394 (4) |
C211—C216 | 1.397 (5) | C611—C616 | 1.397 (4) |
C212—C213 | 1.374 (4) | C612—C613 | 1.383 (4) |
C212—H212 | 0.9500 | C612—H612 | 0.9500 |
C213—C214 | 1.371 (5) | C613—C614 | 1.373 (5) |
C213—H213 | 0.9500 | C613—H613 | 0.9500 |
C214—C215 | 1.386 (4) | C614—C615 | 1.388 (4) |
C214—H214 | 0.9500 | C614—H614 | 0.9500 |
C215—C216 | 1.379 (5) | C615—C616 | 1.376 (4) |
C215—H215 | 0.9500 | C615—H615 | 0.9500 |
C216—H216 | 0.9500 | C616—H616 | 0.9500 |
C221—C222 | 1.395 (4) | C621—C622 | 1.394 (4) |
C221—C226 | 1.399 (5) | C621—C626 | 1.396 (5) |
C222—C223 | 1.380 (5) | C622—C623 | 1.391 (5) |
C222—H222 | 0.9500 | C622—H622 | 0.9500 |
C223—C224 | 1.382 (5) | C623—C624 | 1.380 (5) |
C223—H223 | 0.9500 | C623—H623 | 0.9500 |
C224—C225 | 1.379 (5) | C624—C625 | 1.372 (5) |
C224—H224 | 0.9500 | C624—H624 | 0.9500 |
C225—C226 | 1.375 (5) | C625—C626 | 1.379 (5) |
C225—H225 | 0.9500 | C625—H625 | 0.9500 |
C226—H226 | 0.9500 | C626—H626 | 0.9500 |
C231—C232 | 1.398 (4) | C631—C636 | 1.398 (4) |
C231—C236 | 1.399 (5) | C631—C632 | 1.403 (5) |
C232—C233 | 1.387 (5) | C632—C633 | 1.388 (5) |
C232—H232 | 0.9500 | C632—H632 | 0.9500 |
C233—C234 | 1.389 (5) | C633—C634 | 1.374 (5) |
C233—H233 | 0.9500 | C633—H633 | 0.9500 |
C234—C235 | 1.382 (5) | C634—C635 | 1.377 (5) |
C234—H234 | 0.9500 | C634—H634 | 0.9500 |
C235—C236 | 1.380 (5) | C635—C636 | 1.396 (5) |
C235—H235 | 0.9500 | C635—H635 | 0.9500 |
C236—H236 | 0.9500 | C636—H636 | 0.9500 |
Si22—O22 | 1.640 (2) | Si62—O62 | 1.636 (2) |
Si22—C251 | 1.862 (4) | Si62—C661 | 1.865 (4) |
Si22—C261 | 1.867 (4) | Si62—C651 | 1.867 (4) |
Si22—C241 | 1.870 (4) | Si62—C641 | 1.872 (3) |
O22—H22 | 0.8400 | O62—H62 | 0.8400 |
C241—C242 | 1.375 (5) | C641—C646 | 1.372 (4) |
C241—C246 | 1.411 (5) | C641—C642 | 1.377 (5) |
C242—C243 | 1.400 (5) | C642—C643 | 1.386 (5) |
C242—H242 | 0.9500 | C642—H642 | 0.9500 |
C243—C244 | 1.356 (5) | C643—C644 | 1.357 (6) |
C243—H243 | 0.9500 | C643—H643 | 0.9500 |
C244—C245 | 1.404 (5) | C644—C645 | 1.331 (5) |
C244—H244 | 0.9500 | C644—H644 | 0.9500 |
C245—C246 | 1.403 (4) | C645—C646 | 1.383 (4) |
C245—H245 | 0.9500 | C645—H645 | 0.9500 |
C246—H246 | 0.9500 | C646—H646 | 0.9500 |
C251—C252 | 1.402 (4) | C651—C656 | 1.389 (5) |
C251—C256 | 1.410 (5) | C651—C652 | 1.400 (4) |
C252—C253 | 1.382 (5) | C652—C653 | 1.376 (5) |
C252—H252 | 0.9500 | C652—H652 | 0.9500 |
C253—C254 | 1.377 (5) | C653—C654 | 1.372 (5) |
C253—H253 | 0.9500 | C653—H653 | 0.9500 |
C254—C255 | 1.369 (5) | C654—C655 | 1.385 (5) |
C254—H254 | 0.9500 | C654—H654 | 0.9500 |
C255—C256 | 1.371 (5) | C655—C656 | 1.386 (5) |
C255—H255 | 0.9500 | C655—H655 | 0.9500 |
C256—H256 | 0.9500 | C656—H656 | 0.9500 |
C261—C262 | 1.394 (5) | C661—C666 | 1.381 (5) |
C261—C266 | 1.401 (5) | C661—C662 | 1.399 (5) |
C262—C263 | 1.374 (5) | C662—C663 | 1.381 (5) |
C262—H262 | 0.9500 | C662—H662 | 0.9500 |
C263—C264 | 1.384 (5) | C663—C664 | 1.376 (5) |
C263—H263 | 0.9500 | C663—H663 | 0.9500 |
C264—C265 | 1.376 (5) | C664—C665 | 1.359 (5) |
C264—H264 | 0.9500 | C664—H664 | 0.9500 |
C265—C266 | 1.380 (5) | C665—C666 | 1.393 (5) |
C265—H265 | 0.9500 | C665—H665 | 0.9500 |
C266—H266 | 0.9500 | C666—H666 | 0.9500 |
N31—C36 | 1.332 (4) | N71—C76 | 1.320 (4) |
N31—C32 | 1.342 (4) | N71—C72 | 1.327 (4) |
C32—C33 | 1.385 (5) | C72—C73 | 1.390 (5) |
C32—H32A | 0.9500 | C72—H72A | 0.9500 |
C33—C34 | 1.382 (5) | C73—C74 | 1.379 (5) |
C33—H33 | 0.9500 | C73—H73 | 0.9500 |
C34—C35 | 1.382 (4) | C74—C75 | 1.367 (5) |
C34—C44 | 1.500 (5) | C74—C84 | 1.497 (5) |
C35—C36 | 1.386 (5) | C75—C76 | 1.378 (5) |
C35—H35 | 0.9500 | C75—H75 | 0.9500 |
C36—H36 | 0.9500 | C76—H76 | 0.9500 |
N41—C46 | 1.336 (5) | N81—C86 | 1.325 (4) |
N41—C42 | 1.336 (4) | N81—C82 | 1.334 (4) |
C42—C43 | 1.383 (5) | C82—C83 | 1.376 (5) |
C42—H42A | 0.9500 | C82—H82A | 0.9500 |
C43—C44 | 1.392 (5) | C83—C84 | 1.382 (5) |
C43—H43 | 0.9500 | C83—H83 | 0.9500 |
C44—C45 | 1.366 (5) | C84—C85 | 1.368 (4) |
C45—C46 | 1.372 (5) | C85—C86 | 1.386 (5) |
C45—H45 | 0.9500 | C85—H85 | 0.9500 |
C46—H46 | 0.9500 | C86—H86 | 0.9500 |
Si31—O31 | 1.644 (2) | Si71—O71 | 1.639 (2) |
Si31—C321 | 1.858 (4) | Si71—C731 | 1.860 (4) |
Si31—C311 | 1.864 (4) | Si71—C721 | 1.866 (4) |
Si31—C331 | 1.876 (4) | Si71—C711 | 1.868 (4) |
O31—H31 | 0.8400 | O71—H71 | 0.8400 |
C311—C316 | 1.396 (4) | C711—C716 | 1.388 (4) |
C311—C312 | 1.411 (4) | C711—C712 | 1.413 (4) |
C312—C313 | 1.377 (4) | C712—C713 | 1.393 (4) |
C312—H312 | 0.9500 | C712—H712 | 0.9500 |
C313—C314 | 1.380 (5) | C713—C714 | 1.370 (5) |
C313—H313 | 0.9500 | C713—H713 | 0.9500 |
C314—C315 | 1.381 (4) | C714—C715 | 1.383 (4) |
C314—H314 | 0.9500 | C714—H714 | 0.9500 |
C315—C316 | 1.384 (5) | C715—C716 | 1.381 (5) |
C315—H315 | 0.9500 | C715—H715 | 0.9500 |
C316—H316 | 0.9500 | C716—H716 | 0.9500 |
C321—C322 | 1.404 (4) | C721—C726 | 1.392 (5) |
C321—C326 | 1.405 (5) | C721—C722 | 1.406 (4) |
C322—C323 | 1.391 (5) | C722—C723 | 1.387 (5) |
C322—H322 | 0.9500 | C722—H722 | 0.9500 |
C323—C324 | 1.381 (5) | C723—C724 | 1.386 (5) |
C323—H323 | 0.9500 | C723—H723 | 0.9500 |
C324—C325 | 1.359 (5) | C724—C725 | 1.369 (5) |
C324—H324 | 0.9500 | C724—H724 | 0.9500 |
C325—C326 | 1.377 (5) | C725—C726 | 1.389 (5) |
C325—H325 | 0.9500 | C725—H725 | 0.9500 |
C326—H326 | 0.9500 | C726—H726 | 0.9500 |
C331—C336 | 1.396 (4) | C731—C736 | 1.400 (4) |
C331—C332 | 1.401 (4) | C731—C732 | 1.401 (5) |
C332—C333 | 1.392 (5) | C732—C733 | 1.375 (5) |
C332—H332 | 0.9500 | C732—H732 | 0.9500 |
C333—C334 | 1.384 (5) | C733—C734 | 1.372 (5) |
C333—H333 | 0.9500 | C733—H733 | 0.9500 |
C334—C335 | 1.388 (5) | C734—C735 | 1.372 (5) |
C334—H334 | 0.9500 | C734—H734 | 0.9500 |
C335—C336 | 1.376 (4) | C735—C736 | 1.389 (5) |
C335—H335 | 0.9500 | C735—H735 | 0.9500 |
C336—H336 | 0.9500 | C736—H736 | 0.9500 |
Si32—O32 | 1.636 (2) | Si72—O72 | 1.624 (2) |
Si32—C341 | 1.866 (3) | Si72—C751 | 1.857 (4) |
Si32—C351 | 1.867 (4) | Si72—C741 | 1.867 (4) |
Si32—C361 | 1.871 (4) | Si72—C761 | 1.877 (4) |
O32—H32 | 0.8400 | O72—H72 | 0.8400 |
C341—C342 | 1.368 (4) | C741—C742 | 1.383 (5) |
C341—C346 | 1.382 (5) | C741—C746 | 1.389 (5) |
C342—C343 | 1.388 (5) | C742—C743 | 1.390 (5) |
C342—H342 | 0.9500 | C742—H742 | 0.9500 |
C343—C344 | 1.335 (5) | C743—C744 | 1.365 (5) |
C343—H343 | 0.9500 | C743—H743 | 0.9500 |
C344—C345 | 1.353 (5) | C744—C745 | 1.346 (5) |
C344—H344 | 0.9500 | C744—H744 | 0.9500 |
C345—C346 | 1.379 (5) | C745—C746 | 1.387 (5) |
C345—H345 | 0.9500 | C745—H745 | 0.9500 |
C346—H346 | 0.9500 | C746—H746 | 0.9500 |
C351—C352 | 1.388 (5) | C751—C756 | 1.389 (5) |
C351—C356 | 1.396 (5) | C751—C752 | 1.399 (5) |
C352—C353 | 1.393 (5) | C752—C753 | 1.380 (5) |
C352—H352 | 0.9500 | C752—H752 | 0.9500 |
C353—C354 | 1.381 (6) | C753—C754 | 1.370 (6) |
C353—H353 | 0.9500 | C753—H753 | 0.9500 |
C354—C355 | 1.371 (6) | C754—C755 | 1.386 (5) |
C354—H354 | 0.9500 | C754—H754 | 0.9500 |
C355—C356 | 1.379 (5) | C755—C756 | 1.387 (5) |
C355—H355 | 0.9500 | C755—H755 | 0.9500 |
C356—H356 | 0.9500 | C756—H756 | 0.9500 |
C361—C366 | 1.387 (5) | C761—C762 | 1.393 (5) |
C361—C362 | 1.399 (4) | C761—C766 | 1.402 (4) |
C362—C363 | 1.372 (5) | C762—C763 | 1.388 (5) |
C362—H362 | 0.9500 | C762—H762 | 0.9500 |
C363—C364 | 1.373 (6) | C763—C764 | 1.365 (5) |
C363—H363 | 0.9500 | C763—H763 | 0.9500 |
C364—C365 | 1.378 (6) | C764—C765 | 1.366 (5) |
C364—H364 | 0.9500 | C764—H764 | 0.9500 |
C365—C366 | 1.383 (5) | C765—C766 | 1.385 (5) |
C365—H365 | 0.9500 | C765—H765 | 0.9500 |
C366—H366 | 0.9500 | C766—H766 | 0.9500 |
Si41—O41 | 1.637 (2) | Si81—O81 | 1.635 (2) |
Si41—C431 | 1.866 (4) | Si81—C821 | 1.864 (4) |
Si41—C421 | 1.867 (4) | Si81—C831 | 1.866 (4) |
Si41—C411 | 1.870 (3) | Si81—C811 | 1.867 (3) |
O41—H41 | 0.8400 | O81—H81 | 0.8400 |
C411—C416 | 1.395 (4) | C811—C816 | 1.394 (4) |
C411—C412 | 1.404 (4) | C811—C812 | 1.403 (4) |
C412—C413 | 1.376 (4) | C812—C813 | 1.377 (4) |
C412—H412 | 0.9500 | C812—H812 | 0.9500 |
C413—C414 | 1.379 (5) | C813—C814 | 1.374 (5) |
C413—H413 | 0.9500 | C813—H813 | 0.9500 |
C414—C415 | 1.397 (4) | C814—C815 | 1.382 (4) |
C414—H414 | 0.9500 | C814—H814 | 0.9500 |
C415—C416 | 1.372 (4) | C815—C816 | 1.379 (5) |
C415—H415 | 0.9500 | C815—H815 | 0.9500 |
C416—H416 | 0.9500 | C816—H816 | 0.9500 |
C421—C426 | 1.394 (5) | C821—C826 | 1.395 (4) |
C421—C422 | 1.396 (4) | C821—C822 | 1.411 (5) |
C422—C423 | 1.394 (5) | C822—C823 | 1.375 (5) |
C422—H422 | 0.9500 | C822—H822 | 0.9500 |
C423—C424 | 1.373 (5) | C823—C824 | 1.387 (5) |
C423—H423 | 0.9500 | C823—H823 | 0.9500 |
C424—C425 | 1.356 (5) | C824—C825 | 1.393 (5) |
C424—H424 | 0.9500 | C824—H824 | 0.9500 |
C425—C426 | 1.380 (5) | C825—C826 | 1.393 (5) |
C425—H425 | 0.9500 | C825—H825 | 0.9500 |
C426—H426 | 0.9500 | C826—H826 | 0.9500 |
C431—C436 | 1.403 (4) | C831—C836 | 1.399 (5) |
C431—C432 | 1.404 (5) | C831—C832 | 1.400 (4) |
C432—C433 | 1.377 (5) | C832—C833 | 1.382 (5) |
C432—H432 | 0.9500 | C832—H832 | 0.9500 |
C433—C434 | 1.388 (5) | C833—C834 | 1.383 (5) |
C433—H433 | 0.9500 | C833—H833 | 0.9500 |
C434—C435 | 1.377 (5) | C834—C835 | 1.370 (5) |
C434—H434 | 0.9500 | C834—H834 | 0.9500 |
C435—C436 | 1.384 (5) | C835—C836 | 1.381 (5) |
C435—H435 | 0.9500 | C835—H835 | 0.9500 |
C436—H436 | 0.9500 | C836—H836 | 0.9500 |
Si42—O42 | 1.635 (2) | Si82—O82 | 1.632 (2) |
Si42—C461 | 1.862 (4) | Si82—C841 | 1.859 (4) |
Si42—C441 | 1.867 (4) | Si82—C861 | 1.870 (4) |
Si42—C451 | 1.870 (4) | Si82—C851 | 1.872 (4) |
O42—H42 | 0.8400 | O82—H82 | 0.8400 |
C441—C442 | 1.378 (4) | C841—C842 | 1.390 (5) |
C441—C446 | 1.409 (5) | C841—C846 | 1.405 (5) |
C442—C443 | 1.388 (5) | C842—C843 | 1.391 (5) |
C442—H442 | 0.9500 | C842—H842 | 0.9500 |
C443—C444 | 1.349 (5) | C843—C844 | 1.357 (6) |
C443—H443 | 0.9500 | C843—H843 | 0.9500 |
C444—C445 | 1.398 (5) | C844—C845 | 1.386 (5) |
C444—H444 | 0.9500 | C844—H844 | 0.9500 |
C445—C446 | 1.392 (4) | C845—C846 | 1.406 (5) |
C445—H445 | 0.9500 | C845—H845 | 0.9500 |
C446—H446 | 0.9500 | C846—H846 | 0.9500 |
C451—C456 | 1.387 (5) | C851—C856 | 1.389 (5) |
C451—C452 | 1.387 (5) | C851—C852 | 1.407 (4) |
C452—C453 | 1.382 (5) | C852—C853 | 1.377 (5) |
C452—H452 | 0.9500 | C852—H852 | 0.9500 |
C453—C454 | 1.371 (5) | C853—C854 | 1.371 (5) |
C453—H453 | 0.9500 | C853—H853 | 0.9500 |
C454—C455 | 1.381 (5) | C854—C855 | 1.383 (5) |
C454—H454 | 0.9500 | C854—H854 | 0.9500 |
C455—C456 | 1.389 (5) | C855—C856 | 1.386 (5) |
C455—H455 | 0.9500 | C855—H855 | 0.9500 |
C456—H456 | 0.9500 | C856—H856 | 0.9500 |
C461—C466 | 1.398 (5) | C861—C862 | 1.394 (5) |
C461—C462 | 1.412 (4) | C861—C866 | 1.400 (4) |
C462—C463 | 1.384 (5) | C862—C863 | 1.377 (5) |
C462—H462 | 0.9500 | C862—H862 | 0.9500 |
C463—C464 | 1.384 (5) | C863—C864 | 1.377 (5) |
C463—H463 | 0.9500 | C863—H863 | 0.9500 |
C464—C465 | 1.372 (5) | C864—C865 | 1.378 (5) |
C464—H464 | 0.9500 | C864—H864 | 0.9500 |
C465—C466 | 1.392 (5) | C865—C866 | 1.392 (5) |
C465—H465 | 0.9500 | C865—H865 | 0.9500 |
C466—H466 | 0.9500 | C866—H866 | 0.9500 |
| | | |
C16—N11—C12—C13 | 0.1 (7) | C56—N51—C52—C53 | −0.5 (6) |
N11—C12—C13—C14 | −0.4 (7) | N51—C52—C53—C54 | −0.8 (6) |
C12—C13—C14—C15 | 0.7 (6) | C52—C53—C54—C55 | 1.7 (6) |
C12—C13—C14—C24 | −179.7 (4) | C52—C53—C54—C64 | −177.4 (3) |
C13—C14—C15—C16 | −0.6 (6) | C53—C54—C55—C56 | −1.3 (6) |
C24—C14—C15—C16 | 179.7 (3) | C64—C54—C55—C56 | 177.8 (3) |
C12—N11—C16—C15 | −0.1 (6) | C52—N51—C56—C55 | 0.9 (6) |
C14—C15—C16—N11 | 0.4 (6) | C54—C55—C56—N51 | 0.0 (7) |
C26—N21—C22—C23 | 0.1 (7) | C66—N61—C62—C63 | −0.3 (6) |
N21—C22—C23—C24 | 0.4 (7) | N61—C62—C63—C64 | 1.2 (6) |
C22—C23—C24—C25 | −0.5 (6) | C62—C63—C64—C65 | −1.2 (6) |
C22—C23—C24—C14 | 179.3 (4) | C62—C63—C64—C54 | −180.0 (3) |
C13—C14—C24—C25 | −19.2 (6) | C53—C54—C64—C63 | −148.4 (4) |
C15—C14—C24—C25 | 160.4 (4) | C55—C54—C64—C63 | 32.5 (5) |
C13—C14—C24—C23 | 161.0 (4) | C53—C54—C64—C65 | 32.8 (5) |
C15—C14—C24—C23 | −19.4 (5) | C55—C54—C64—C65 | −146.3 (4) |
C23—C24—C25—C26 | 0.0 (6) | C63—C64—C65—C66 | 0.3 (5) |
C14—C24—C25—C26 | −179.7 (4) | C54—C64—C65—C66 | 179.1 (3) |
C22—N21—C26—C25 | −0.6 (7) | C62—N61—C66—C65 | −0.6 (6) |
C24—C25—C26—N21 | 0.6 (7) | C64—C65—C66—N61 | 0.6 (6) |
O11—Si11—C111—C116 | −59.0 (3) | O51—Si51—C511—C516 | −59.3 (3) |
C131—Si11—C111—C116 | 62.0 (3) | C531—Si51—C511—C516 | 63.5 (3) |
C121—Si11—C111—C116 | −176.7 (3) | C521—Si51—C511—C516 | −177.1 (3) |
O11—Si11—C111—C112 | 121.4 (3) | O51—Si51—C511—C512 | 122.8 (3) |
C131—Si11—C111—C112 | −117.6 (3) | C531—Si51—C511—C512 | −114.4 (3) |
C121—Si11—C111—C112 | 3.7 (3) | C521—Si51—C511—C512 | 5.0 (3) |
C116—C111—C112—C113 | 0.7 (5) | C516—C511—C512—C513 | 0.7 (5) |
Si11—C111—C112—C113 | −179.7 (3) | Si51—C511—C512—C513 | 178.6 (3) |
C111—C112—C113—C114 | −0.6 (5) | C511—C512—C513—C514 | −0.2 (6) |
C112—C113—C114—C115 | 0.5 (6) | C512—C513—C514—C515 | 0.1 (6) |
C113—C114—C115—C116 | −0.6 (6) | C513—C514—C515—C516 | −0.4 (6) |
C114—C115—C116—C111 | 0.8 (6) | C514—C515—C516—C511 | 0.9 (6) |
C112—C111—C116—C115 | −0.8 (5) | C512—C511—C516—C515 | −1.0 (5) |
Si11—C111—C116—C115 | 179.6 (3) | Si51—C511—C516—C515 | −179.0 (3) |
O11—Si11—C121—C122 | −38.3 (3) | O51—Si51—C521—C526 | 141.6 (3) |
C131—Si11—C121—C122 | −160.6 (3) | C511—Si51—C521—C526 | −101.2 (3) |
C111—Si11—C121—C122 | 78.3 (3) | C531—Si51—C521—C526 | 18.4 (3) |
O11—Si11—C121—C126 | 141.7 (3) | O51—Si51—C521—C522 | −40.1 (3) |
C131—Si11—C121—C126 | 19.4 (3) | C511—Si51—C521—C522 | 77.1 (3) |
C111—Si11—C121—C126 | −101.7 (3) | C531—Si51—C521—C522 | −163.3 (3) |
C126—C121—C122—C123 | 0.1 (5) | C526—C521—C522—C523 | −0.3 (5) |
Si11—C121—C122—C123 | −179.9 (3) | Si51—C521—C522—C523 | −178.7 (3) |
C121—C122—C123—C124 | −1.1 (6) | C521—C522—C523—C524 | −0.1 (5) |
C122—C123—C124—C125 | 1.8 (5) | C522—C523—C524—C525 | 0.7 (5) |
C123—C124—C125—C126 | −1.6 (5) | C523—C524—C525—C526 | −0.9 (5) |
C124—C125—C126—C121 | 0.6 (5) | C524—C525—C526—C521 | 0.4 (5) |
C122—C121—C126—C125 | 0.1 (5) | C522—C521—C526—C525 | 0.2 (5) |
Si11—C121—C126—C125 | −179.9 (3) | Si51—C521—C526—C525 | 178.5 (3) |
O11—Si11—C131—C136 | 131.7 (3) | O51—Si51—C531—C532 | −52.2 (3) |
C121—Si11—C131—C136 | −108.0 (3) | C511—Si51—C531—C532 | −171.4 (3) |
C111—Si11—C131—C136 | 13.8 (3) | C521—Si51—C531—C532 | 68.2 (3) |
O11—Si11—C131—C132 | −49.7 (3) | O51—Si51—C531—C536 | 131.8 (3) |
C121—Si11—C131—C132 | 70.6 (3) | C511—Si51—C531—C536 | 12.6 (3) |
C111—Si11—C131—C132 | −167.6 (3) | C521—Si51—C531—C536 | −107.8 (3) |
C136—C131—C132—C133 | 1.6 (5) | C536—C531—C532—C533 | 0.5 (5) |
Si11—C131—C132—C133 | −177.1 (3) | Si51—C531—C532—C533 | −175.6 (3) |
C131—C132—C133—C134 | −0.2 (6) | C531—C532—C533—C534 | 0.4 (6) |
C132—C133—C134—C135 | −1.3 (6) | C532—C533—C534—C535 | −1.1 (6) |
C133—C134—C135—C136 | 1.3 (6) | C533—C534—C535—C536 | 0.9 (6) |
C134—C135—C136—C131 | 0.2 (6) | C534—C535—C536—C531 | 0.0 (6) |
C132—C131—C136—C135 | −1.5 (5) | C532—C531—C536—C535 | −0.7 (5) |
Si11—C131—C136—C135 | 177.1 (3) | Si51—C531—C536—C535 | 175.5 (3) |
O12—Si12—C141—C146 | 0.6 (3) | O52—Si52—C541—C542 | 115.2 (4) |
C161—Si12—C141—C146 | 121.1 (3) | C561—Si52—C541—C542 | −4.3 (4) |
C151—Si12—C141—C146 | −116.5 (3) | C551—Si52—C541—C542 | −126.4 (4) |
O12—Si12—C141—C142 | 179.6 (3) | O52—Si52—C541—C546 | −68.9 (4) |
C161—Si12—C141—C142 | −59.9 (4) | C561—Si52—C541—C546 | 171.5 (3) |
C151—Si12—C141—C142 | 62.4 (3) | C551—Si52—C541—C546 | 49.4 (4) |
C146—C141—C142—C143 | −0.5 (6) | C546—C541—C542—C543 | 0.9 (7) |
Si12—C141—C142—C143 | −179.5 (3) | Si52—C541—C542—C543 | 177.0 (4) |
C141—C142—C143—C144 | 0.4 (6) | C541—C542—C543—C544 | 0.2 (9) |
C142—C143—C144—C145 | 0.1 (6) | C542—C543—C544—C545 | −0.2 (9) |
C143—C144—C145—C146 | −0.4 (6) | C543—C544—C545—C546 | −0.9 (8) |
C144—C145—C146—C141 | 0.2 (6) | C542—C541—C546—C545 | −2.2 (6) |
C142—C141—C146—C145 | 0.2 (5) | Si52—C541—C546—C545 | −178.3 (3) |
Si12—C141—C146—C145 | 179.2 (3) | C544—C545—C546—C541 | 2.2 (7) |
O12—Si12—C151—C156 | −179.9 (3) | O52—Si52—C551—C556 | −129.5 (3) |
C161—Si12—C151—C156 | 58.2 (3) | C561—Si52—C551—C556 | −7.3 (4) |
C141—Si12—C151—C156 | −64.2 (3) | C541—Si52—C551—C556 | 112.1 (3) |
O12—Si12—C151—C152 | −2.7 (3) | O52—Si52—C551—C552 | 48.3 (3) |
C161—Si12—C151—C152 | −124.6 (3) | C561—Si52—C551—C552 | 170.5 (3) |
C141—Si12—C151—C152 | 113.0 (3) | C541—Si52—C551—C552 | −70.1 (3) |
C156—C151—C152—C153 | 1.3 (5) | C556—C551—C552—C553 | −2.6 (6) |
Si12—C151—C152—C153 | −176.1 (3) | Si52—C551—C552—C553 | 179.4 (3) |
C151—C152—C153—C154 | −0.8 (6) | C551—C552—C553—C554 | 1.3 (6) |
C152—C153—C154—C155 | −0.1 (6) | C552—C553—C554—C555 | 0.9 (8) |
C153—C154—C155—C156 | 0.3 (6) | C553—C554—C555—C556 | −1.5 (8) |
C154—C155—C156—C151 | 0.3 (6) | C552—C551—C556—C555 | 2.0 (6) |
C152—C151—C156—C155 | −1.1 (6) | Si52—C551—C556—C555 | 179.8 (3) |
Si12—C151—C156—C155 | 176.2 (3) | C554—C555—C556—C551 | 0.1 (7) |
O12—Si12—C161—C166 | 90.1 (3) | O52—Si52—C561—C562 | −0.9 (3) |
C141—Si12—C161—C166 | −27.3 (4) | C551—Si52—C561—C562 | −122.1 (3) |
C151—Si12—C161—C166 | −149.7 (3) | C541—Si52—C561—C562 | 117.5 (3) |
O12—Si12—C161—C162 | −84.7 (3) | O52—Si52—C561—C566 | −176.9 (3) |
C141—Si12—C161—C162 | 157.9 (3) | C551—Si52—C561—C566 | 61.9 (3) |
C151—Si12—C161—C162 | 35.5 (3) | C541—Si52—C561—C566 | −58.5 (4) |
C166—C161—C162—C163 | −0.4 (5) | C566—C561—C562—C563 | 0.8 (6) |
Si12—C161—C162—C163 | 174.6 (3) | Si52—C561—C562—C563 | −175.4 (3) |
C161—C162—C163—C164 | 0.1 (6) | C561—C562—C563—C564 | −0.9 (6) |
C162—C163—C164—C165 | −0.2 (6) | C562—C563—C564—C565 | 0.4 (7) |
C163—C164—C165—C166 | 0.7 (6) | C563—C564—C565—C566 | 0.2 (6) |
C164—C165—C166—C161 | −1.1 (6) | C564—C565—C566—C561 | −0.2 (6) |
C162—C161—C166—C165 | 0.9 (6) | C562—C561—C566—C565 | −0.3 (6) |
Si12—C161—C166—C165 | −174.1 (3) | Si52—C561—C566—C565 | 175.9 (3) |
O21—Si21—C211—C212 | −124.7 (3) | O61—Si61—C611—C612 | −120.5 (3) |
C231—Si21—C211—C212 | −6.8 (3) | C631—Si61—C611—C612 | −2.5 (3) |
C221—Si21—C211—C212 | 114.0 (3) | C621—Si61—C611—C612 | 117.0 (3) |
O21—Si21—C211—C216 | 55.3 (3) | O61—Si61—C611—C616 | 58.6 (3) |
C231—Si21—C211—C216 | 173.2 (3) | C631—Si61—C611—C616 | 176.6 (3) |
C221—Si21—C211—C216 | −66.0 (3) | C621—Si61—C611—C616 | −63.8 (3) |
C216—C211—C212—C213 | 0.9 (5) | C616—C611—C612—C613 | 0.4 (5) |
Si21—C211—C212—C213 | −179.1 (3) | Si61—C611—C612—C613 | 179.6 (3) |
C211—C212—C213—C214 | −0.8 (6) | C611—C612—C613—C614 | −0.2 (5) |
C212—C213—C214—C215 | −0.2 (6) | C612—C613—C614—C615 | −0.1 (6) |
C213—C214—C215—C216 | 1.0 (6) | C613—C614—C615—C616 | 0.3 (6) |
C214—C215—C216—C211 | −0.9 (6) | C614—C615—C616—C611 | −0.1 (6) |
C212—C211—C216—C215 | −0.1 (5) | C612—C611—C616—C615 | −0.2 (5) |
Si21—C211—C216—C215 | 179.9 (3) | Si61—C611—C616—C615 | −179.4 (3) |
O21—Si21—C221—C222 | 47.8 (3) | O61—Si61—C621—C622 | 54.2 (3) |
C211—Si21—C221—C222 | 165.9 (3) | C631—Si61—C621—C622 | −66.8 (3) |
C231—Si21—C221—C222 | −72.4 (3) | C611—Si61—C621—C622 | 172.9 (3) |
O21—Si21—C221—C226 | −134.3 (3) | O61—Si61—C621—C626 | −130.2 (3) |
C211—Si21—C221—C226 | −16.2 (3) | C631—Si61—C621—C626 | 108.8 (3) |
C231—Si21—C221—C226 | 105.5 (3) | C611—Si61—C621—C626 | −11.6 (4) |
C226—C221—C222—C223 | −0.9 (5) | C626—C621—C622—C623 | −0.4 (5) |
Si21—C221—C222—C223 | 177.0 (3) | Si61—C621—C622—C623 | 175.4 (3) |
C221—C222—C223—C224 | −0.1 (6) | C621—C622—C623—C624 | −1.3 (6) |
C222—C223—C224—C225 | 1.0 (6) | C622—C623—C624—C625 | 2.3 (6) |
C223—C224—C225—C226 | −0.9 (6) | C623—C624—C625—C626 | −1.4 (6) |
C224—C225—C226—C221 | −0.2 (6) | C624—C625—C626—C621 | −0.5 (6) |
C222—C221—C226—C225 | 1.1 (5) | C622—C621—C626—C625 | 1.4 (6) |
Si21—C221—C226—C225 | −176.9 (3) | Si61—C621—C626—C625 | −174.3 (3) |
O21—Si21—C231—C232 | −144.0 (3) | O61—Si61—C631—C636 | −142.1 (3) |
C211—Si21—C231—C232 | 98.9 (3) | C621—Si61—C631—C636 | −18.7 (3) |
C221—Si21—C231—C232 | −21.5 (3) | C611—Si61—C631—C636 | 101.3 (3) |
O21—Si21—C231—C236 | 34.8 (3) | O61—Si61—C631—C632 | 38.7 (3) |
C211—Si21—C231—C236 | −82.3 (3) | C621—Si61—C631—C632 | 162.1 (3) |
C221—Si21—C231—C236 | 157.3 (3) | C611—Si61—C631—C632 | −77.9 (3) |
C236—C231—C232—C233 | −0.2 (5) | C636—C631—C632—C633 | 0.0 (5) |
Si21—C231—C232—C233 | 178.5 (3) | Si61—C631—C632—C633 | 179.2 (3) |
C231—C232—C233—C234 | −0.3 (5) | C631—C632—C633—C634 | −0.2 (5) |
C232—C233—C234—C235 | 0.6 (5) | C632—C633—C634—C635 | 0.0 (5) |
C233—C234—C235—C236 | −0.3 (5) | C633—C634—C635—C636 | 0.4 (5) |
C234—C235—C236—C231 | −0.3 (6) | C634—C635—C636—C631 | −0.6 (5) |
C232—C231—C236—C235 | 0.6 (5) | C632—C631—C636—C635 | 0.4 (5) |
Si21—C231—C236—C235 | −178.2 (3) | Si61—C631—C636—C635 | −178.8 (3) |
O22—Si22—C241—C242 | 173.4 (3) | O62—Si62—C641—C646 | 82.4 (3) |
C251—Si22—C241—C242 | −68.6 (4) | C661—Si62—C641—C646 | −37.5 (4) |
C261—Si22—C241—C242 | 52.1 (4) | C651—Si62—C641—C646 | −158.4 (3) |
O22—Si22—C241—C246 | −6.0 (3) | O62—Si62—C641—C642 | −96.8 (4) |
C251—Si22—C241—C246 | 112.0 (3) | C661—Si62—C641—C642 | 143.3 (4) |
C261—Si22—C241—C246 | −127.3 (3) | C651—Si62—C641—C642 | 22.4 (5) |
C246—C241—C242—C243 | −1.0 (6) | C646—C641—C642—C643 | 0.7 (8) |
Si22—C241—C242—C243 | 179.6 (3) | Si62—C641—C642—C643 | 180.0 (5) |
C241—C242—C243—C244 | 0.8 (7) | C641—C642—C643—C644 | 1.4 (11) |
C242—C243—C244—C245 | −0.4 (7) | C642—C643—C644—C645 | −2.0 (10) |
C243—C244—C245—C246 | 0.3 (6) | C643—C644—C645—C646 | 0.5 (8) |
C244—C245—C246—C241 | −0.5 (6) | C642—C641—C646—C645 | −2.3 (6) |
C242—C241—C246—C245 | 0.9 (6) | Si62—C641—C646—C645 | 178.5 (3) |
Si22—C241—C246—C245 | −179.7 (3) | C644—C645—C646—C641 | 1.8 (7) |
O22—Si22—C251—C252 | 11.6 (3) | O62—Si62—C651—C656 | 171.9 (3) |
C261—Si22—C251—C252 | 134.4 (3) | C661—Si62—C651—C656 | −66.2 (4) |
C241—Si22—C251—C252 | −104.2 (3) | C641—Si62—C651—C656 | 54.4 (4) |
O22—Si22—C251—C256 | −170.1 (3) | O62—Si62—C651—C652 | −6.3 (3) |
C261—Si22—C251—C256 | −47.4 (3) | C661—Si62—C651—C652 | 115.6 (3) |
C241—Si22—C251—C256 | 74.1 (3) | C641—Si62—C651—C652 | −123.8 (3) |
C256—C251—C252—C253 | −0.5 (5) | C656—C651—C652—C653 | −0.7 (6) |
Si22—C251—C252—C253 | 177.9 (3) | Si62—C651—C652—C653 | 177.6 (3) |
C251—C252—C253—C254 | 0.6 (6) | C651—C652—C653—C654 | −0.1 (6) |
C252—C253—C254—C255 | −0.5 (6) | C652—C653—C654—C655 | 0.6 (6) |
C253—C254—C255—C256 | 0.3 (6) | C653—C654—C655—C656 | −0.2 (6) |
C254—C255—C256—C251 | −0.3 (6) | C654—C655—C656—C651 | −0.6 (6) |
C252—C251—C256—C255 | 0.3 (5) | C652—C651—C656—C655 | 1.0 (6) |
Si22—C251—C256—C255 | −178.0 (3) | Si62—C651—C656—C655 | −177.3 (3) |
O22—Si22—C261—C262 | 89.6 (3) | O62—Si62—C661—C666 | 126.2 (3) |
C251—Si22—C261—C262 | −31.3 (4) | C651—Si62—C661—C666 | 3.8 (4) |
C241—Si22—C261—C262 | −152.9 (3) | C641—Si62—C661—C666 | −115.0 (3) |
O22—Si22—C261—C266 | −85.3 (3) | O62—Si62—C661—C662 | −51.8 (3) |
C251—Si22—C261—C266 | 153.7 (3) | C651—Si62—C661—C662 | −174.2 (3) |
C241—Si22—C261—C266 | 32.1 (4) | C641—Si62—C661—C662 | 67.0 (3) |
C266—C261—C262—C263 | 0.3 (6) | C666—C661—C662—C663 | 3.6 (5) |
Si22—C261—C262—C263 | −174.8 (3) | Si62—C661—C662—C663 | −178.3 (3) |
C261—C262—C263—C264 | −1.2 (6) | C661—C662—C663—C664 | −2.8 (6) |
C262—C263—C264—C265 | 1.5 (6) | C662—C663—C664—C665 | −0.2 (6) |
C263—C264—C265—C266 | −1.0 (7) | C663—C664—C665—C666 | 2.3 (7) |
C264—C265—C266—C261 | 0.1 (7) | C662—C661—C666—C665 | −1.4 (6) |
C262—C261—C266—C265 | 0.3 (6) | Si62—C661—C666—C665 | −179.5 (3) |
Si22—C261—C266—C265 | 175.5 (3) | C664—C665—C666—C661 | −1.5 (6) |
C36—N31—C32—C33 | −0.7 (6) | C76—N71—C72—C73 | −0.4 (6) |
N31—C32—C33—C34 | −0.6 (6) | N71—C72—C73—C74 | −1.2 (6) |
C32—C33—C34—C35 | 1.1 (6) | C72—C73—C74—C75 | 1.7 (6) |
C32—C33—C34—C44 | −178.1 (3) | C72—C73—C74—C84 | −177.1 (3) |
C33—C34—C35—C36 | −0.4 (6) | C73—C74—C75—C76 | −0.8 (6) |
C44—C34—C35—C36 | 178.8 (4) | C84—C74—C75—C76 | 178.1 (4) |
C32—N31—C36—C35 | 1.5 (6) | C72—N71—C76—C75 | 1.4 (6) |
C34—C35—C36—N31 | −0.9 (6) | C74—C75—C76—N71 | −0.8 (7) |
C46—N41—C42—C43 | 0.2 (6) | C86—N81—C82—C83 | −1.0 (6) |
N41—C42—C43—C44 | 0.8 (6) | N81—C82—C83—C84 | −1.0 (6) |
C42—C43—C44—C45 | −1.3 (6) | C82—C83—C84—C85 | 2.4 (6) |
C42—C43—C44—C34 | 179.3 (3) | C82—C83—C84—C74 | −177.0 (3) |
C33—C34—C44—C45 | −29.4 (6) | C75—C74—C84—C85 | −143.7 (4) |
C35—C34—C44—C45 | 151.4 (4) | C73—C74—C84—C85 | 35.2 (5) |
C33—C34—C44—C43 | 150.0 (4) | C75—C74—C84—C83 | 35.6 (6) |
C35—C34—C44—C43 | −29.2 (6) | C73—C74—C84—C83 | −145.5 (4) |
C43—C44—C45—C46 | 0.7 (6) | C83—C84—C85—C86 | −1.8 (6) |
C34—C44—C45—C46 | −179.9 (4) | C74—C84—C85—C86 | 177.5 (3) |
C42—N41—C46—C45 | −0.8 (6) | C82—N81—C86—C85 | 1.6 (6) |
C44—C45—C46—N41 | 0.4 (7) | C84—C85—C86—N81 | −0.2 (6) |
O31—Si31—C311—C316 | −60.0 (3) | O71—Si71—C711—C716 | −57.2 (3) |
C321—Si31—C311—C316 | 61.9 (3) | C731—Si71—C711—C716 | −176.0 (3) |
C331—Si31—C311—C316 | −177.5 (3) | C721—Si71—C711—C716 | 64.1 (3) |
O31—Si31—C311—C312 | 118.8 (3) | O71—Si71—C711—C712 | 124.8 (3) |
C321—Si31—C311—C312 | −119.3 (3) | C731—Si71—C711—C712 | 6.0 (3) |
C331—Si31—C311—C312 | 1.4 (3) | C721—Si71—C711—C712 | −114.0 (3) |
C316—C311—C312—C313 | −0.2 (5) | C716—C711—C712—C713 | 0.4 (5) |
Si31—C311—C312—C313 | −179.1 (3) | Si71—C711—C712—C713 | 178.5 (3) |
C311—C312—C313—C314 | 0.2 (5) | C711—C712—C713—C714 | −0.3 (6) |
C312—C313—C314—C315 | −0.4 (6) | C712—C713—C714—C715 | 0.6 (6) |
C313—C314—C315—C316 | 0.6 (6) | C713—C714—C715—C716 | −1.1 (6) |
C314—C315—C316—C311 | −0.5 (6) | C714—C715—C716—C711 | 1.2 (6) |
C312—C311—C316—C315 | 0.3 (5) | C712—C711—C716—C715 | −0.8 (5) |
Si31—C311—C316—C315 | 179.2 (3) | Si71—C711—C716—C715 | −178.9 (3) |
O31—Si31—C321—C322 | −48.1 (3) | O71—Si71—C721—C726 | 136.7 (3) |
C311—Si31—C321—C322 | −166.8 (3) | C731—Si71—C721—C726 | −102.7 (3) |
C331—Si31—C321—C322 | 71.8 (3) | C711—Si71—C721—C726 | 17.9 (4) |
O31—Si31—C321—C326 | 136.4 (3) | O71—Si71—C721—C722 | −46.8 (3) |
C311—Si31—C321—C326 | 17.7 (4) | C731—Si71—C721—C722 | 73.9 (3) |
C331—Si31—C321—C326 | −103.7 (3) | C711—Si71—C721—C722 | −165.6 (3) |
C326—C321—C322—C323 | 0.0 (5) | C726—C721—C722—C723 | 0.2 (5) |
Si31—C321—C322—C323 | −175.7 (3) | Si71—C721—C722—C723 | −176.5 (3) |
C321—C322—C323—C324 | 0.6 (6) | C721—C722—C723—C724 | 1.2 (6) |
C322—C323—C324—C325 | −1.8 (7) | C722—C723—C724—C725 | −2.2 (6) |
C323—C324—C325—C326 | 2.3 (6) | C723—C724—C725—C726 | 1.8 (6) |
C324—C325—C326—C321 | −1.6 (6) | C724—C725—C726—C721 | −0.3 (6) |
C322—C321—C326—C325 | 0.4 (5) | C722—C721—C726—C725 | −0.7 (5) |
Si31—C321—C326—C325 | 176.1 (3) | Si71—C721—C726—C725 | 176.0 (3) |
O31—Si31—C331—C336 | −36.1 (3) | O71—Si71—C731—C736 | 144.2 (3) |
C321—Si31—C331—C336 | −158.6 (3) | C721—Si71—C731—C736 | 21.9 (3) |
C311—Si31—C331—C336 | 80.8 (3) | C711—Si71—C731—C736 | −97.9 (3) |
O31—Si31—C331—C332 | 143.6 (3) | O71—Si71—C731—C732 | −36.1 (3) |
C321—Si31—C331—C332 | 21.1 (3) | C721—Si71—C731—C732 | −158.3 (3) |
C311—Si31—C331—C332 | −99.5 (3) | C711—Si71—C731—C732 | 81.9 (3) |
C336—C331—C332—C333 | −0.6 (5) | C736—C731—C732—C733 | 0.7 (5) |
Si31—C331—C332—C333 | 179.6 (3) | Si71—C731—C732—C733 | −179.1 (3) |
C331—C332—C333—C334 | 1.4 (5) | C731—C732—C733—C734 | −1.2 (6) |
C332—C333—C334—C335 | −1.5 (5) | C732—C733—C734—C735 | 1.6 (6) |
C333—C334—C335—C336 | 0.7 (5) | C733—C734—C735—C736 | −1.6 (6) |
C334—C335—C336—C331 | 0.1 (5) | C734—C735—C736—C731 | 1.2 (5) |
C332—C331—C336—C335 | −0.2 (5) | C732—C731—C736—C735 | −0.7 (5) |
Si31—C331—C336—C335 | 179.6 (3) | Si71—C731—C736—C735 | 179.1 (3) |
O32—Si32—C341—C342 | −113.2 (4) | O72—Si72—C741—C742 | 125.4 (3) |
C351—Si32—C341—C342 | 7.5 (4) | C751—Si72—C741—C742 | 5.4 (4) |
C361—Si32—C341—C342 | 128.2 (4) | C761—Si72—C741—C742 | −114.0 (3) |
O32—Si32—C341—C346 | 69.1 (4) | O72—Si72—C741—C746 | −56.0 (4) |
C351—Si32—C341—C346 | −170.3 (3) | C751—Si72—C741—C746 | −176.0 (3) |
C361—Si32—C341—C346 | −49.6 (4) | C761—Si72—C741—C746 | 64.7 (4) |
C346—C341—C342—C343 | −1.7 (7) | C746—C741—C742—C743 | 0.8 (6) |
Si32—C341—C342—C343 | −179.6 (4) | Si72—C741—C742—C743 | 179.5 (3) |
C341—C342—C343—C344 | 0.8 (8) | C741—C742—C743—C744 | −1.2 (7) |
C342—C343—C344—C345 | 0.0 (8) | C742—C743—C744—C745 | 1.2 (8) |
C343—C344—C345—C346 | 0.1 (8) | C743—C744—C745—C746 | −0.9 (7) |
C344—C345—C346—C341 | −1.1 (8) | C744—C745—C746—C741 | 0.6 (7) |
C342—C341—C346—C345 | 1.9 (7) | C742—C741—C746—C745 | −0.5 (6) |
Si32—C341—C346—C345 | 179.8 (4) | Si72—C741—C746—C745 | −179.2 (3) |
O32—Si32—C351—C352 | 59.1 (3) | O72—Si72—C751—C756 | 171.8 (3) |
C341—Si32—C351—C352 | −59.2 (3) | C741—Si72—C751—C756 | −70.9 (3) |
C361—Si32—C351—C352 | −178.1 (3) | C761—Si72—C751—C756 | 49.3 (3) |
O32—Si32—C351—C356 | −121.0 (3) | O72—Si72—C751—C752 | −11.2 (3) |
C341—Si32—C351—C356 | 120.7 (3) | C741—Si72—C751—C752 | 106.1 (3) |
C361—Si32—C351—C356 | 1.8 (4) | C761—Si72—C751—C752 | −133.7 (3) |
C356—C351—C352—C353 | −1.7 (6) | C756—C751—C752—C753 | 0.8 (6) |
Si32—C351—C352—C353 | 178.2 (3) | Si72—C751—C752—C753 | −176.3 (3) |
C351—C352—C353—C354 | 1.1 (6) | C751—C752—C753—C754 | 0.3 (7) |
C352—C353—C354—C355 | 1.0 (7) | C752—C753—C754—C755 | −0.7 (7) |
C353—C354—C355—C356 | −2.4 (7) | C753—C754—C755—C756 | −0.2 (6) |
C354—C355—C356—C351 | 1.8 (6) | C754—C755—C756—C751 | 1.4 (6) |
C352—C351—C356—C355 | 0.2 (6) | C752—C751—C756—C755 | −1.7 (5) |
Si32—C351—C356—C355 | −179.6 (3) | Si72—C751—C756—C755 | 175.4 (3) |
O32—Si32—C361—C366 | −175.8 (3) | O72—Si72—C761—C762 | −91.5 (3) |
C341—Si32—C361—C366 | −59.3 (3) | C751—Si72—C761—C762 | 31.1 (4) |
C351—Si32—C361—C366 | 61.1 (3) | C741—Si72—C761—C762 | 150.3 (3) |
O32—Si32—C361—C362 | 0.8 (3) | O72—Si72—C761—C766 | 87.1 (3) |
C341—Si32—C361—C362 | 117.3 (3) | C751—Si72—C761—C766 | −150.2 (3) |
C351—Si32—C361—C362 | −122.2 (3) | C741—Si72—C761—C766 | −31.1 (4) |
C366—C361—C362—C363 | 1.3 (6) | C766—C761—C762—C763 | −1.8 (6) |
Si32—C361—C362—C363 | −175.5 (3) | Si72—C761—C762—C763 | 176.9 (3) |
C361—C362—C363—C364 | −2.0 (6) | C761—C762—C763—C764 | 1.6 (6) |
C362—C363—C364—C365 | 1.2 (7) | C762—C763—C764—C765 | −0.9 (6) |
C363—C364—C365—C366 | 0.1 (7) | C763—C764—C765—C766 | 0.6 (6) |
C364—C365—C366—C361 | −0.7 (6) | C764—C765—C766—C761 | −1.0 (6) |
C362—C361—C366—C365 | 0.0 (6) | C762—C761—C766—C765 | 1.6 (6) |
Si32—C361—C366—C365 | 176.8 (3) | Si72—C761—C766—C765 | −177.1 (3) |
O41—Si41—C411—C416 | 58.3 (3) | O81—Si81—C811—C816 | 57.8 (3) |
C431—Si41—C411—C416 | 176.3 (3) | C821—Si81—C811—C816 | 175.9 (3) |
C421—Si41—C411—C416 | −62.6 (3) | C831—Si81—C811—C816 | −63.6 (3) |
O41—Si41—C411—C412 | −120.8 (3) | O81—Si81—C811—C812 | −120.4 (3) |
C431—Si41—C411—C412 | −2.7 (3) | C821—Si81—C811—C812 | −2.3 (3) |
C421—Si41—C411—C412 | 118.3 (3) | C831—Si81—C811—C812 | 118.2 (3) |
C416—C411—C412—C413 | 0.4 (5) | C816—C811—C812—C813 | 1.0 (5) |
Si41—C411—C412—C413 | 179.5 (3) | Si81—C811—C812—C813 | 179.3 (3) |
C411—C412—C413—C414 | −0.6 (6) | C811—C812—C813—C814 | −1.2 (5) |
C412—C413—C414—C415 | 0.8 (6) | C812—C813—C814—C815 | 0.6 (6) |
C413—C414—C415—C416 | −0.9 (6) | C813—C814—C815—C816 | 0.3 (6) |
C414—C415—C416—C411 | 0.7 (6) | C814—C815—C816—C811 | −0.5 (6) |
C412—C411—C416—C415 | −0.5 (5) | C812—C811—C816—C815 | −0.1 (5) |
Si41—C411—C416—C415 | −179.6 (3) | Si81—C811—C816—C815 | −178.4 (3) |
O41—Si41—C421—C426 | −139.2 (3) | O81—Si81—C821—C826 | −139.4 (3) |
C431—Si41—C421—C426 | 99.9 (3) | C831—Si81—C821—C826 | −17.0 (3) |
C411—Si41—C421—C426 | −21.6 (4) | C811—Si81—C821—C826 | 104.6 (3) |
O41—Si41—C421—C422 | 44.7 (4) | O81—Si81—C821—C822 | 41.1 (3) |
C431—Si41—C421—C422 | −76.2 (3) | C831—Si81—C821—C822 | 163.5 (3) |
C411—Si41—C421—C422 | 162.2 (3) | C811—Si81—C821—C822 | −74.9 (3) |
C426—C421—C422—C423 | −1.6 (6) | C826—C821—C822—C823 | 0.6 (5) |
Si41—C421—C422—C423 | 174.7 (3) | Si81—C821—C822—C823 | −179.9 (3) |
C421—C422—C423—C424 | 0.6 (6) | C821—C822—C823—C824 | −1.1 (5) |
C422—C423—C424—C425 | 1.3 (7) | C822—C823—C824—C825 | 0.2 (5) |
C423—C424—C425—C426 | −2.0 (7) | C823—C824—C825—C826 | 1.2 (5) |
C424—C425—C426—C421 | 1.0 (6) | C824—C825—C826—C821 | −1.7 (5) |
C422—C421—C426—C425 | 0.8 (6) | C822—C821—C826—C825 | 0.8 (5) |
Si41—C421—C426—C425 | −175.5 (3) | Si81—C821—C826—C825 | −178.7 (3) |
O41—Si41—C431—C436 | −142.0 (3) | O81—Si81—C831—C836 | −132.5 (3) |
C421—Si41—C431—C436 | −19.1 (3) | C821—Si81—C831—C836 | 106.6 (3) |
C411—Si41—C431—C436 | 101.3 (3) | C811—Si81—C831—C836 | −14.7 (3) |
O41—Si41—C431—C432 | 36.8 (3) | O81—Si81—C831—C832 | 50.6 (3) |
C421—Si41—C431—C432 | 159.7 (3) | C821—Si81—C831—C832 | −70.3 (3) |
C411—Si41—C431—C432 | −80.0 (3) | C811—Si81—C831—C832 | 168.3 (3) |
C436—C431—C432—C433 | −0.6 (5) | C836—C831—C832—C833 | −1.2 (5) |
Si41—C431—C432—C433 | −179.4 (3) | Si81—C831—C832—C833 | 175.9 (3) |
C431—C432—C433—C434 | 0.9 (5) | C831—C832—C833—C834 | −0.1 (6) |
C432—C433—C434—C435 | −1.2 (5) | C832—C833—C834—C835 | 1.8 (6) |
C433—C434—C435—C436 | 1.0 (5) | C833—C834—C835—C836 | −2.4 (6) |
C434—C435—C436—C431 | −0.7 (5) | C834—C835—C836—C831 | 1.1 (6) |
C432—C431—C436—C435 | 0.4 (5) | C832—C831—C836—C835 | 0.6 (5) |
Si41—C431—C436—C435 | 179.2 (3) | Si81—C831—C836—C835 | −176.3 (3) |
O42—Si42—C441—C442 | 173.2 (3) | O82—Si82—C841—C842 | −174.3 (3) |
C461—Si42—C441—C442 | −68.3 (4) | C861—Si82—C841—C842 | 63.6 (4) |
C451—Si42—C441—C442 | 53.2 (4) | C851—Si82—C841—C842 | −57.0 (4) |
O42—Si42—C441—C446 | −4.6 (3) | O82—Si82—C841—C846 | 2.6 (3) |
C461—Si42—C441—C446 | 113.8 (3) | C861—Si82—C841—C846 | −119.5 (3) |
C451—Si42—C441—C446 | −124.6 (3) | C851—Si82—C841—C846 | 119.9 (3) |
C446—C441—C442—C443 | −1.2 (6) | C846—C841—C842—C843 | 1.9 (6) |
Si42—C441—C442—C443 | −179.1 (3) | Si82—C841—C842—C843 | 178.9 (3) |
C441—C442—C443—C444 | 0.1 (7) | C841—C842—C843—C844 | −2.1 (7) |
C442—C443—C444—C445 | 1.0 (7) | C842—C843—C844—C845 | 1.4 (7) |
C443—C444—C445—C446 | −0.9 (6) | C843—C844—C845—C846 | −0.6 (6) |
C444—C445—C446—C441 | −0.3 (6) | C842—C841—C846—C845 | −1.1 (6) |
C442—C441—C446—C445 | 1.3 (6) | Si82—C841—C846—C845 | −178.2 (3) |
Si42—C441—C446—C445 | 179.2 (3) | C844—C845—C846—C841 | 0.4 (6) |
O42—Si42—C451—C456 | 104.6 (3) | O82—Si82—C851—C856 | −179.8 (3) |
C461—Si42—C451—C456 | −17.2 (4) | C841—Si82—C851—C856 | 64.7 (4) |
C441—Si42—C451—C456 | −138.9 (3) | C861—Si82—C851—C856 | −57.5 (3) |
O42—Si42—C451—C452 | −72.9 (3) | O82—Si82—C851—C852 | 2.7 (3) |
C461—Si42—C451—C452 | 165.2 (3) | C841—Si82—C851—C852 | −112.8 (3) |
C441—Si42—C451—C452 | 43.5 (3) | C861—Si82—C851—C852 | 125.0 (3) |
C456—C451—C452—C453 | −0.4 (6) | C856—C851—C852—C853 | 0.0 (5) |
Si42—C451—C452—C453 | 177.3 (3) | Si82—C851—C852—C853 | 177.7 (3) |
C451—C452—C453—C454 | 1.4 (6) | C851—C852—C853—C854 | −0.7 (6) |
C452—C453—C454—C455 | −1.6 (7) | C852—C853—C854—C855 | 0.9 (6) |
C453—C454—C455—C456 | 0.9 (7) | C853—C854—C855—C856 | −0.4 (6) |
C452—C451—C456—C455 | −0.3 (6) | C854—C855—C856—C851 | −0.3 (6) |
Si42—C451—C456—C455 | −178.0 (3) | C852—C851—C856—C855 | 0.5 (6) |
C454—C455—C456—C451 | 0.1 (6) | Si82—C851—C856—C855 | −177.1 (3) |
O42—Si42—C461—C466 | −177.2 (3) | O82—Si82—C861—C862 | 82.8 (3) |
C441—Si42—C461—C466 | 66.6 (3) | C841—Si82—C861—C862 | −158.7 (3) |
C451—Si42—C461—C466 | −54.1 (3) | C851—Si82—C861—C862 | −37.5 (4) |
O42—Si42—C461—C462 | 4.7 (3) | O82—Si82—C861—C866 | −93.7 (3) |
C441—Si42—C461—C462 | −111.4 (3) | C841—Si82—C861—C866 | 24.8 (4) |
C451—Si42—C461—C462 | 127.8 (3) | C851—Si82—C861—C866 | 146.0 (3) |
C466—C461—C462—C463 | −1.3 (5) | C866—C861—C862—C863 | 2.1 (6) |
Si42—C461—C462—C463 | 176.9 (3) | Si82—C861—C862—C863 | −174.6 (3) |
C461—C462—C463—C464 | 0.5 (6) | C861—C862—C863—C864 | −2.0 (6) |
C462—C463—C464—C465 | 0.3 (6) | C862—C863—C864—C865 | 0.4 (6) |
C463—C464—C465—C466 | −0.3 (6) | C863—C864—C865—C866 | 1.1 (6) |
C464—C465—C466—C461 | −0.5 (6) | C864—C865—C866—C861 | −0.9 (6) |
C462—C461—C466—C465 | 1.3 (5) | C862—C861—C866—C865 | −0.6 (5) |
Si42—C461—C466—C465 | −176.8 (3) | Si82—C861—C866—C865 | 176.0 (3) |
Hydrogen-bond geometry (Å, º) topCg4 represents the centroid of the ring C141–C146, Cg6 that of the ring
C161–C166, Cg10 that of the ring C241–C246, Cg12 that of the ring C261–C266,
Cg13 that of the ring C311–C316, Cg22 that of the ring C441–C446, Cg25
that of the ring C511–C516, Cg29 that of the ring C551–C556, Cg31 that of the
ring C611–C616, Cg37 that of the ring C711–C716, Cg42 that of the ring
C761–C766, Cg47 that of the ring C851–C856 and Cg48 that of the ring
C861–C866. |
D—H···A | D—H | H···A | D···A | D—H···A |
O11—H11···N11 | 0.84 | 1.93 | 2.725 (5) | 159 |
O12—H12···O11 | 0.84 | 1.88 | 2.699 (3) | 165 |
O21—H21···N21 | 0.84 | 1.91 | 2.708 (5) | 158 |
O22—H22···O21 | 0.84 | 1.88 | 2.707 (3) | 169 |
O31—H31···N31 | 0.84 | 1.90 | 2.708 (4) | 160 |
O32—H32···O31 | 0.84 | 1.95 | 2.749 (3) | 158 |
O41—H41···N41 | 0.84 | 1.91 | 2.709 (5) | 160 |
O42—H42···O41 | 0.84 | 1.88 | 2.703 (3) | 167 |
O51—H51···N51 | 0.84 | 1.90 | 2.717 (4) | 164 |
O52—H52···O51 | 0.84 | 1.98 | 2.796 (3) | 163 |
O61—H61···N61 | 0.84 | 1.88 | 2.691 (4) | 160 |
O62—H62···O61 | 0.84 | 1.94 | 2.762 (3) | 166 |
O71—H71···N71 | 0.84 | 1.91 | 2.727 (4) | 162 |
O72—H72···O71 | 0.84 | 1.94 | 2.740 (3) | 157 |
O81—H81···N81 | 0.84 | 1.88 | 2.683 (4) | 158 |
O82—H82···O81 | 0.84 | 1.89 | 2.702 (3) | 161 |
C35—H35···Cg6 | 0.95 | 2.65 | 3.480 (4) | 144 |
C65—H65···Cg48 | 0.95 | 2.60 | 3.406 (4) | 143 |
C83—H83···Cg29 | 0.95 | 2.95 | 3.838 (5) | 156 |
C165—H165···Cg22 | 0.95 | 2.95 | 3.725 (5) | 140 |
C424—H424···Cg31 | 0.95 | 2.79 | 3.573 (5) | 140 |
C453—H453···Cg4 | 0.95 | 2.71 | 3.624 (5) | 162 |
C534—H534···Cg13 | 0.95 | 2.76 | 3.565 (4) | 143 |
C633—H633···Cg47 | 0.95 | 3.00 | 3.763 (4) | 139 |
C15—H15···Cg12i | 0.95 | 2.60 | 3.606 (4) | 144 |
C85—H85···Cg42ii | 0.95 | 2.61 | 3.426 (4) | 145 |
C134—H134···Cg37iii | 0.95 | 2.85 | 3.615 (4) | 138 |
C224—H224···Cg25iv | 0.95 | 2.72 | 3.513 (4) | 142 |
C265—H265···Cg10i | 0.95 | 2.79 | 3.629 (5) | 148 |
Symmetry codes: (i) −x+2, −y, −z; (ii) −x, −y+2, −z+1; (iii) x+1, y−1, z; (iv) −x+1, −y+1, −z. |
Experimental details
Crystal data |
Chemical formula | 4C18H16OSi·C10H8N2 |
Mr | 1261.78 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 150 |
a, b, c (Å) | 20.787 (4), 24.404 (5), 29.456 (6) |
α, β, γ (°) | 83.68 (3), 89.65 (3), 67.11 (3) |
V (Å3) | 13671 (5) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 0.14 |
Crystal size (mm) | 0.32 × 0.28 × 0.20 |
|
Data collection |
Diffractometer | Nonius KappaCCD area-detector diffractometer |
Absorption correction | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 121655, 48136, 17531 |
Rint | 0.083 |
(sin θ/λ)max (Å−1) | 0.595 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.063, 0.188, 0.92 |
No. of reflections | 48136 |
No. of parameters | 3329 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.42, −0.33 |
Selected bond lengths (Å) topSi11—O11 | 1.643 (2) | Si51—O51 | 1.640 (2) |
Si12—O12 | 1.633 (2) | Si52—O52 | 1.638 (2) |
Si21—O21 | 1.639 (2) | Si61—O61 | 1.641 (2) |
Si22—O22 | 1.640 (2) | Si62—O62 | 1.636 (2) |
Si31—O31 | 1.644 (2) | Si71—O71 | 1.639 (2) |
Si32—O32 | 1.636 (2) | Si72—O72 | 1.624 (2) |
Si41—O41 | 1.637 (2) | Si81—O81 | 1.635 (2) |
Si42—O42 | 1.635 (2) | Si82—O82 | 1.632 (2) |
Hydrogen-bond geometry (Å, º) topCg4 represents the centroid of the ring C141–C146, Cg6 that of the ring
C161–C166, Cg10 that of the ring C241–C246, Cg12 that of the ring C261–C266,
Cg13 that of the ring C311–C316, Cg22 that of the ring C441–C446, Cg25
that of the ring C511–C516, Cg29 that of the ring C551–C556, Cg31 that of the
ring C611–C616, Cg37 that of the ring C711–C716, Cg42 that of the ring
C761–C766, Cg47 that of the ring C851–C856 and Cg48 that of the ring
C861–C866. |
D—H···A | D—H | H···A | D···A | D—H···A |
O11—H11···N11 | 0.84 | 1.93 | 2.725 (5) | 159 |
O12—H12···O11 | 0.84 | 1.88 | 2.699 (3) | 165 |
O21—H21···N21 | 0.84 | 1.91 | 2.708 (5) | 158 |
O22—H22···O21 | 0.84 | 1.88 | 2.707 (3) | 169 |
O31—H31···N31 | 0.84 | 1.90 | 2.708 (4) | 160 |
O32—H32···O31 | 0.84 | 1.95 | 2.749 (3) | 158 |
O41—H41···N41 | 0.84 | 1.91 | 2.709 (5) | 160 |
O42—H42···O41 | 0.84 | 1.88 | 2.703 (3) | 167 |
O51—H51···N51 | 0.84 | 1.90 | 2.717 (4) | 164 |
O52—H52···O51 | 0.84 | 1.98 | 2.796 (3) | 163 |
O61—H61···N61 | 0.84 | 1.88 | 2.691 (4) | 160 |
O62—H62···O61 | 0.84 | 1.94 | 2.762 (3) | 166 |
O71—H71···N71 | 0.84 | 1.91 | 2.727 (4) | 162 |
O72—H72···O71 | 0.84 | 1.94 | 2.740 (3) | 157 |
O81—H81···N81 | 0.84 | 1.88 | 2.683 (4) | 158 |
O82—H82···O81 | 0.84 | 1.89 | 2.702 (3) | 161 |
C35—H35···Cg6 | 0.95 | 2.65 | 3.480 (4) | 144 |
C65—H65···Cg48 | 0.95 | 2.60 | 3.406 (4) | 143 |
C83—H83···Cg29 | 0.95 | 2.95 | 3.838 (5) | 156 |
C165—H165···Cg22 | 0.95 | 2.95 | 3.725 (5) | 140 |
C424—H424···Cg31 | 0.95 | 2.79 | 3.573 (5) | 140 |
C453—H453···Cg4 | 0.95 | 2.71 | 3.624 (5) | 162 |
C534—H534···Cg13 | 0.95 | 2.76 | 3.565 (4) | 143 |
C633—H633···Cg47 | 0.95 | 3.00 | 3.763 (4) | 139 |
C15—H15···Cg12i | 0.95 | 2.60 | 3.606 (4) | 144 |
C85—H85···Cg42ii | 0.95 | 2.61 | 3.426 (4) | 145 |
C134—H134···Cg37iii | 0.95 | 2.85 | 3.615 (4) | 138 |
C224—H224···Cg25iv | 0.95 | 2.72 | 3.513 (4) | 142 |
C265—H265···Cg10i | 0.95 | 2.79 | 3.629 (5) | 148 |
Symmetry codes: (i) −x+2, −y, −z; (ii) −x, −y+2, −z+1; (iii) x+1, y−1, z; (iv) −x+1, −y+1, −z. |
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Some years ago, we reported (Bowes et al., 2003) the structures of three polymorphs of the 4:1 adduct (Ph3SiOH)4.C10H8N2 formed between triphenylsilanol and 4,4'-bipyridyl. All three polymorphs crystallize in the space group P1, with Z' values of 1/2, 1 and 4, respectively. In all three polymorphs, the basic structural motif is the same, with a central 4,4'-bipyridyl unit to which two triphenylsilanol molecules are attached via O—H···N hydrogen bonds, one at each end of the bipyridyl, and with a further pair of triphenylsilanol molecules attached via O—H···O hydrogen bonds to give a five-molecule aggregate (see scheme). In the polymorph having Z' = 1/2, the five-molecule aggregate lies across a centre of inversion, while in the polymorph with Z' = 1, two independent aggregates both lie across centres of inversion, which for the selected asymmetric unit were those at (1/2, 1/2, 1/2) and (1/2, 1, 1/2). In the structure reported for the polymorph having Z' = 4, the asymmetric unit contains 16 molecules of triphenylsilanol and four of 4,4'-bipyridyl. In the selected asymmetric unit, four independent five-molecule aggregates lie across centres of inversion at (0, 0, 0), (0, 0, 1/2), (1/2, 1/2, 0) and (1/2, 1/2, 1/2), and we refer below to these aggregates as A–D, respectively. In addition, there are two further five-molecule aggregates occupying general positions, the mid-points of which are at approximately (3/4, 1/4, 1/4) and (3/4, 1/4, 3/4), and we refer to these aggregates as E and F, respectively. However, this structure was characterized by extensive disorder involving both phenyl and pyridyl rings, and the refinement converged only to R = 0.142 for 1205 refined parameters subject to 237 restraints.
It has recently been found by two of us, applying the new ab initio phasing approach VLD (Vive la Difference; Burla, Carrozzini et al., 2012), as implemented in the program SIR2011 (Burla, Caliandro et al., 2012), that an alternative structure solution is possible in which all of the molecular components are fully ordered. Accordingly, we have re-investigated the structure of the Z'= 4 polymorph, employing the same data set as was used in our previous study (Bowes et al., 2003). Structure solution in the correct P1 space group using SHELXS97 (Sheldrick, 2008) yielded the same solution as that reported earlier, but the use of SHELXT (Sheldrick, 2011) [This program is not mentioned on the main SHELX web site. Please give more concrete citation details], where the initial structure solution was conducted in space group P1, gave a different solution in the space group P1, in which four independent five-molecule aggregates, of the type reported earlier, all occupy general positions with all of the molecular components fully ordered, and fully consistent with the structure obtained using SIR2011. Refinement of this model converged smoothly to R = 0.0632 for 3329 refined parameters, without any restraints whatsoever. It may be worth emphasizing at this point that all three structure solutions were based on exactly the same data set.
Each of the four independent aggregates in this fully ordered structure (Fig. 1) exhibits approximate but noncrystallographic centrosymmetry, with the mid-points of the four bipyridyl units in the selected asymmetric unit lying at approximately (7/8, 1/8, 1/8), (5/8, 3/8, 3/8), (3/8, 5/8, 1/8) and (1/8, 7/8, 3/8) (Fig. 2), and we refer below to these aggregates as G, H, J and K, respectively. Hence, in this structure, which we will refer to as the ordered structure, as opposed to the disordered model reported earlier, the aggregates are stacked along [110] (Fig. 2). In the ordered structure, the aggregates G, H, J and K at (x, y, z) are related to, respectively, the aggregates K, J, H and G at (-x + 1, -y + 1, -z + 1), in each case by an approximate translation of c/2. Thus, for example, the mid-point of aggregate G at (x, y, z) is close to (7/8, 1/8, 1/8), while the mid-point of aggregate K at (-x + 1, -y + 1, -z + 1) is close to (7/8, 1/8, 5/8) (Fig. 3), and so on. Consistent with this pseudo-translation, the (hkl) reflections having l odd are significantly weaker than the (hkl) reflections having l even.
The Si—O bond distances (Table 1) span the range 1.624 (2)–1.644 (2) Å, with a mean value of 1.637 (5) Å. However, for every pair of triphenylsilanol molecules containing the atoms Ox1 and Ox2 (x = 1–8), the Six1—Ox1 distance is either the same, within experimental uncertainty, as the corresponding Six2—Ox2 distance (for x = 2, 4, 5 and 8) or marginally longer (for x = 1, 3, 6 and 7), but it is never shorter. Entirely comparable behaviour is found for the two polymorphs of (I) having Z' values of 0.5 and 1 (Bowes et al., 2003), where the overall mean values are 1.633(s.u.?) and 1.635(s.u.?) Å. For comparison, the Si—O distances in tetrameric triphenylsilanol (Ph3SiOH)4, which crystallizes with Z' = 2, span the range 1.640 (2)–1.646 (2) Å, with a mean value of 1.643 (3) Å (Bowes et al., 2002). For the pyridyl units containing atoms N11, N31, N51 and N71, i.e. those in aggregates G, H, J and K, respectively, the dihedral angles between the two pyridyl rings are 19.2 (3), 29.4 (3), 32.9 (3) and 35.3 (3)°, respectively, and these values alone are sufficient to preclude any possibility that these aggregates could lie across centres of inversion.
The mid-points of the bipyridyl units provide a simple means for comparison of the ordered and disordered structure models, in particular for the correlation of the sets of aggregates in the two structures. The aggregates denoted E and F in the disordered model can readily be related to, respectively, aggregate G and the inverse of aggregate K in the ordered structure by the approximate origin shift (1/8, -1/8, -1.8). Aggregates A–D in the disordered structure are more problematic, in terms of both the occupancies and the specific origin shifts necessary to relate the two structures. The same origin shift of (1/8, -1/8, -1.8) permits aggregates C and D of the disordered model to be related to the inverse of aggregate J and to aggregate H, respectively, in the ordered structure, although this accounts for only half of the site occupancy of aggregates H and J. However, to relate aggregates A and B of the disordered model to aggregates H and J in the ordered structure, which is necessary to reconcile the occupancies in the two models, requires a different origin shift of (5/8, 3/8, -3/8), by which A and B are related to H and the inverse of J, respectively. Hence, to correlate fully the aggregates in the ordered and disordered models, it is necessary to invoke two different origin shifts, themselves differing by (1/2, 1/2, 1/2), namely (1/8, -1/8, -1/8) applying to aggregates C–F and (5/8, 3/8, -3/8) applying to aggregates A and B. This may underlie the extensive disorder found in the earlier structure refinement. Indeed, such extensive disorder, when allied to high R factors, may provide a useful diagnostic for a possibly incorrect structural model. In the present case, the original structure solution has evidently selected an incorrect origin specification.
The four aggregates denoted G, H, J and K within the selected asymmetric unit of (I) are linked by a number of C—H···π(arene) hydrogen bonds (Table 2) to form a single hydrogen-bonded unit encompassing the whole of the selected asymmetric unit, and this can be regarded as a basic building block in the supramolecular aggregation. In addition, these four-cluster units are themselves weakly linked into a chain running parallel to the [110] direction by the C—H···π(arene) hydrogen bond having atom C134 as the donor (Table 2). Four further such hydrogen bonds, linking chains related by inversion, then generate a sheet of considerable complexity lying parallel to (110). The structures of the two polymorphs of (I) having Z' values of 0.5 and 1 also contain C—H···π(arene) hydrogen bonds which generate molecular ladders in both polymorphs, although this was not noted in the original report (Bowes et al., 2003).
While SIR2011 and SHELXT lead to the same ordered structural model, different from the disordered model reached by SHELXS97, they do so in rather different ways. SIR2011 accepts the correctness of the specified space group, here P1, but subsequently and automatically considers the resulting structure model in space group P1 to check for any possible origin shifts. On the other hand, SHELXT solves the structure in space group P1 and then analyses the resulting structural model for crystallographic symmetry in the context of the supplied Laue group. This approach, which, by postponing the assignment of the space group, may avoid the type of traps into which the SHELXS solution seems to have fallen, was first suggested some years ago (Sheldrick & Gould, 1995), and has already been implemented in the charge-flipping method of structure solution (Oszlányi & Sütő, 2004).