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A fully ordered structure is reported for the polymorph of tri­phenyl­silanol–4,4′-bipyridyl (4/1), 4C18H16OSi·C10H8N2, 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. B59, 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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270113014601/lg3115sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270113014601/lg3115Isup2.hkl
Contains datablock I

cml

Chemical Markup Language (CML) file https://doi.org/10.1107/S0108270113014601/lg3115Isup3.cml
Supplementary material

CCDC reference: 957026

Comment top

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 AD, 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 AD 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 CF 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).

Related literature top

For related literature, see: Bowes et al. (2002, 2003); Burla, Caliandro, Camalli, Carrozzini, Cascarano, Giacovazzo, Mallamo, Mazzone, Polidori & Spagna (2012); Burla, Carrozzini, Cascarano, Giacovazzo & Polidori (2012); Oszlányi & Sütő (2004); Sheldrick (2008, 2011); Sheldrick & Gould (1995).

Experimental top

The preparation of the compound has been described previously (Bowes et al., 2003). The original data set was used for the present study.

Refinement top

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.

Computing details top

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).

Figures top
[Figure 1] Fig. 1. The four independent five-molecule aggregates in the structure of (I), showing the atom-labelling scheme for (a) aggregate G, (b) aggregate H, (c) aggregate J and (d) aggregate K, as defined in the Comment. Displacement ellipsoids are drawn at the 50% probability level and, for the sake of clarity, H atoms bonded to C atoms have been omitted. Dashed lines indicate hydrogen-bonding interactions. [Added text OK?]
[Figure 2] Fig. 2. A stereoview of part of the crystal structure of (I), showing the aggregates G, H, J and K within the selected asymmetric unit cell aligned along [110]. For the sake of clarity, H atoms bonded to C atoms have been omitted. Dashed lines indicate hydrogen-bonding interactions. [Added text OK?]
[Figure 3] Fig. 3. Part of the crystal structure of (I), showing aggregates G at (x, y, z) and K at (-x + 1, -y + 1, -z + 1) (labelled with asterisks, *) to demonstrate the pseudo-translation of c/2. For the sake of clarity, H atoms bonded to C atoms have been omitted. Dashed lines indicate hydrogen-bonding interactions. [Added text OK?]
Triphenylsilanol–4,4'-bipyridyl (4/1) top
Crystal data top
4C18H16OSi·C10H8N2Z = 8
Mr = 1261.78F(000) = 5328
Triclinic, P1Dx = 1.226 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 20.787 (4) ÅCell parameters from 96921 reflections
b = 24.404 (5) Åθ = 2.6–27.5°
c = 29.456 (6) ŵ = 0.14 mm1
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 tubeRint = 0.083
Graphite monochromatorθmax = 25.0°, θmin = 32.6°
ϕ and ω scansh = 2424
121655 measured reflectionsk = 2829
48136 independent reflectionsl = 3335
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.063Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.188H-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 parametersΔρmax = 0.42 e Å3
0 restraintsΔρmin = 0.33 e Å3
Crystal data top
4C18H16OSi·C10H8N2γ = 67.11 (3)°
Mr = 1261.78V = 13671 (5) Å3
Triclinic, P1Z = 8
a = 20.787 (4) ÅMo Kα radiation
b = 24.404 (5) ŵ = 0.14 mm1
c = 29.456 (6) ÅT = 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 reflectionsRint = 0.083
48136 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0630 restraints
wR(F2) = 0.188H-atom parameters constrained
S = 0.92Δρmax = 0.42 e Å3
48136 reflectionsΔρmin = 0.33 e Å3
3329 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
N110.71698 (17)0.12461 (17)0.16968 (11)0.0454 (10)
C120.7310 (2)0.1735 (2)0.16529 (15)0.0598 (14)
H12A0.69730.20930.17450.072*
C130.7925 (2)0.1748 (2)0.14792 (15)0.0582 (14)
H130.79990.21100.14530.070*
C140.8427 (2)0.12399 (18)0.13449 (13)0.0326 (10)
C150.82807 (19)0.07302 (18)0.13883 (13)0.0424 (11)
H150.86080.03660.12980.051*
C160.7651 (2)0.07571 (19)0.15659 (14)0.0458 (12)
H160.75600.04020.15950.055*
N211.03615 (17)0.12225 (17)0.07985 (11)0.0435 (10)
C221.0284 (2)0.0724 (2)0.09652 (16)0.0607 (14)
H22A1.06720.03540.09600.073*
C230.9680 (2)0.07089 (19)0.11448 (15)0.0550 (13)
H230.96600.03370.12610.066*
C240.9100 (2)0.12350 (18)0.11572 (13)0.0328 (10)
C250.9173 (2)0.17498 (19)0.09879 (14)0.0486 (12)
H250.87900.21240.09880.058*
C260.9811 (2)0.1729 (2)0.08126 (15)0.0564 (14)
H260.98490.20940.06990.068*
Si110.55983 (5)0.09110 (5)0.21800 (4)0.0257 (3)
O110.58599 (11)0.14459 (9)0.19898 (9)0.0327 (7)
H110.62690.12930.19000.049*
C1110.46212 (18)0.12446 (16)0.21275 (12)0.0268 (10)
C1120.42540 (18)0.10069 (15)0.18657 (12)0.0286 (10)
H1120.45040.06680.17120.034*
C1130.3529 (2)0.12610 (17)0.18281 (13)0.0345 (11)
H1130.32890.10960.16470.041*
C1140.3155 (2)0.17470 (18)0.20494 (13)0.0376 (11)
H1140.26590.19160.20240.045*
C1150.3511 (2)0.19887 (17)0.23114 (13)0.0410 (11)
H1150.32570.23280.24640.049*
C1160.42292 (19)0.17377 (17)0.23501 (12)0.0329 (10)
H1160.44640.19050.25330.039*
C1210.59644 (17)0.02883 (16)0.18151 (12)0.0254 (9)
C1220.60010 (18)0.04245 (17)0.13437 (13)0.0344 (10)
H1220.58390.08330.12180.041*
C1230.62625 (19)0.00109 (19)0.10564 (13)0.0391 (11)
H1230.62720.00970.07370.047*
C1240.65118 (19)0.06088 (18)0.12336 (15)0.0400 (11)
H1240.67060.09130.10380.048*
C1250.64770 (18)0.07594 (17)0.16931 (15)0.0371 (11)
H1250.66370.11700.18130.045*
C1260.62114 (17)0.03216 (16)0.19840 (13)0.0304 (10)
H1260.61960.04350.23020.036*
C1310.58852 (19)0.06253 (15)0.27889 (12)0.0261 (9)
C1320.65799 (19)0.04574 (16)0.29423 (13)0.0371 (11)
H1320.69090.05070.27340.044*
C1330.6797 (2)0.02210 (17)0.33893 (15)0.0461 (12)
H1330.72720.01090.34850.055*
C1340.6328 (2)0.01469 (17)0.36966 (14)0.0439 (12)
H1340.64820.00230.40020.053*
C1350.5636 (2)0.03183 (16)0.35636 (13)0.0422 (11)
H1350.53090.02750.37770.051*
C1360.54243 (19)0.05547 (15)0.31140 (13)0.0317 (10)
H1360.49470.06730.30240.038*
Si120.53385 (5)0.30388 (5)0.22668 (4)0.0294 (3)
O120.53294 (13)0.26539 (10)0.18490 (8)0.0381 (7)
H120.55090.22870.19420.057*
C1410.56955 (18)0.35974 (16)0.20308 (13)0.0315 (10)
C1420.5776 (2)0.40126 (17)0.22932 (14)0.0466 (12)
H1420.56480.40080.26030.056*
C1430.6037 (2)0.44287 (19)0.21147 (16)0.0544 (13)
H1430.60890.47040.23010.065*
C1440.62203 (19)0.44417 (18)0.16656 (15)0.0479 (12)
H1440.64000.47270.15420.057*
C1450.61452 (18)0.40468 (17)0.13959 (13)0.0433 (11)
H1450.62700.40600.10850.052*
C1460.58868 (17)0.36276 (15)0.15759 (13)0.0336 (10)
H1460.58390.33550.13860.040*
C1510.44235 (18)0.34237 (15)0.24413 (13)0.0294 (10)
C1520.3866 (2)0.33742 (16)0.22079 (13)0.0367 (11)
H1520.39630.31210.19710.044*
C1530.3180 (2)0.36823 (19)0.23118 (14)0.0449 (12)
H1530.28160.36420.21440.054*
C1540.3017 (2)0.40495 (18)0.26570 (15)0.0477 (12)
H1540.25450.42620.27280.057*
C1550.3557 (2)0.41012 (18)0.28973 (15)0.0508 (12)
H1550.34550.43500.31370.061*
C1560.4243 (2)0.37945 (17)0.27923 (14)0.0412 (11)
H1560.46040.38360.29630.049*
C1610.58959 (19)0.25474 (15)0.27601 (12)0.0291 (10)
C1620.56338 (19)0.22355 (16)0.30909 (12)0.0343 (10)
H1620.51520.23030.30770.041*
C1630.6062 (2)0.18343 (17)0.34349 (13)0.0451 (12)
H1630.58730.16290.36540.054*
C1640.6765 (2)0.17276 (17)0.34645 (14)0.0516 (13)
H1640.70570.14510.37040.062*
C1650.7038 (2)0.20239 (17)0.31461 (14)0.0492 (12)
H1650.75220.19490.31630.059*
C1660.66065 (19)0.24328 (16)0.28002 (13)0.0443 (11)
H1660.68000.26400.25850.053*
Si211.19235 (5)0.15648 (4)0.03151 (3)0.0252 (3)
O211.16578 (11)0.10332 (9)0.05017 (9)0.0320 (7)
H211.12410.11870.05780.048*
C2111.28961 (18)0.12280 (16)0.03562 (12)0.0258 (10)
C2121.32817 (19)0.14671 (16)0.05961 (12)0.0318 (10)
H2121.30380.18100.07470.038*
C2131.4000 (2)0.12273 (18)0.06236 (13)0.0385 (11)
H2131.42440.14060.07870.046*
C2141.4362 (2)0.07282 (19)0.04136 (13)0.0402 (11)
H2141.48580.05600.04300.048*
C2151.3998 (2)0.04709 (17)0.01773 (13)0.0412 (11)
H2151.42470.01210.00360.049*
C2161.32779 (19)0.07190 (17)0.01466 (13)0.0360 (11)
H2161.30370.05400.00200.043*
C2211.16318 (19)0.18665 (15)0.02927 (12)0.0267 (9)
C2221.09424 (19)0.20273 (16)0.04479 (13)0.0378 (11)
H2221.06160.19650.02430.045*
C2231.0727 (2)0.22747 (17)0.08926 (15)0.0441 (12)
H2231.02550.23800.09910.053*
C2241.1194 (2)0.23694 (16)0.11949 (14)0.0411 (11)
H2241.10440.25460.15000.049*
C2251.1881 (2)0.22060 (16)0.10510 (13)0.0405 (11)
H2251.22060.22650.12590.049*
C2261.20965 (19)0.19580 (16)0.06081 (13)0.0332 (10)
H2261.25710.18460.05140.040*
C2311.15650 (17)0.21809 (16)0.06860 (12)0.0251 (9)
C2321.13454 (17)0.27876 (16)0.05211 (13)0.0300 (10)
H2321.13870.28990.02060.036*
C2331.10680 (18)0.32293 (17)0.08086 (14)0.0362 (11)
H2331.09240.36390.06900.043*
C2341.09996 (19)0.30754 (18)0.12692 (14)0.0362 (11)
H2341.08060.33780.14660.043*
C2351.12163 (19)0.24781 (19)0.14392 (13)0.0400 (11)
H2351.11730.23690.17540.048*
C2361.14950 (19)0.20403 (17)0.11522 (13)0.0350 (10)
H2361.16440.16320.12750.042*
Si221.20920 (5)0.05292 (5)0.02187 (4)0.0299 (3)
O221.21059 (14)0.01738 (10)0.06574 (8)0.0389 (7)
H221.19500.01960.05740.058*
C2411.17138 (18)0.10872 (16)0.04282 (14)0.0343 (10)
C2421.1559 (2)0.14267 (18)0.01375 (14)0.0539 (13)
H2421.16450.13730.01780.065*
C2431.1280 (2)0.18492 (19)0.02888 (16)0.0585 (14)
H2431.11840.20800.00790.070*
C2441.1148 (2)0.19255 (18)0.07377 (16)0.0525 (13)
H2441.09550.22100.08410.063*
C2451.12895 (18)0.15909 (17)0.10524 (14)0.0475 (12)
H2451.11970.16480.13670.057*
C2461.15702 (17)0.11707 (16)0.08935 (13)0.0374 (10)
H2461.16650.09390.11020.045*
C2511.30014 (19)0.09157 (15)0.00360 (13)0.0307 (10)
C2521.3576 (2)0.09684 (16)0.03103 (13)0.0381 (11)
H2521.35000.07930.05880.046*
C2531.4252 (2)0.12720 (18)0.01825 (17)0.0532 (13)
H2531.46350.13060.03740.064*
C2541.4374 (2)0.15253 (18)0.02209 (17)0.0519 (13)
H2541.48400.17310.03070.062*
C2551.3826 (2)0.14823 (17)0.04978 (15)0.0457 (12)
H2551.39120.16590.07750.055*
C2561.3154 (2)0.11832 (16)0.03733 (13)0.0348 (10)
H2561.27780.11550.05690.042*
C2611.15499 (19)0.00119 (16)0.02746 (13)0.0342 (10)
C2621.1826 (2)0.02730 (16)0.06109 (13)0.0374 (11)
H2621.23140.01780.06040.045*
C2631.1409 (2)0.06881 (17)0.09520 (14)0.0454 (12)
H2631.16100.08810.11730.054*
C2641.0698 (2)0.08256 (17)0.09732 (15)0.0515 (13)
H2641.04110.11050.12130.062*
C2651.0409 (2)0.05547 (18)0.06449 (16)0.0567 (13)
H2650.99200.06530.06560.068*
C2661.08266 (19)0.01416 (17)0.03002 (14)0.0505 (12)
H2661.06200.00420.00760.061*
N310.45940 (16)0.38317 (16)0.40893 (11)0.0412 (9)
C320.4742 (2)0.43230 (18)0.40463 (13)0.0401 (11)
H32A0.44050.46830.41350.048*
C330.5363 (2)0.43288 (18)0.38781 (13)0.0388 (11)
H330.54440.46880.38510.047*
C340.5865 (2)0.38097 (18)0.37499 (12)0.0331 (10)
C350.57124 (19)0.33039 (17)0.37897 (13)0.0435 (11)
H350.60410.29380.37040.052*
C360.5075 (2)0.33360 (19)0.39566 (14)0.0472 (12)
H360.49760.29860.39770.057*
N410.78416 (17)0.37469 (17)0.32664 (12)0.0459 (10)
C420.7775 (2)0.32650 (18)0.34881 (14)0.0437 (12)
H42A0.81770.29020.35350.052*
C430.7148 (2)0.32689 (18)0.36521 (13)0.0421 (11)
H430.71250.29170.38110.051*
C440.6552 (2)0.37961 (18)0.35800 (13)0.0344 (10)
C450.6625 (2)0.42883 (18)0.33564 (14)0.0497 (12)
H450.62310.46570.33040.060*
C460.7266 (2)0.42506 (19)0.32073 (15)0.0529 (13)
H460.73020.46000.30540.063*
Si310.31026 (5)0.34757 (5)0.46585 (4)0.0257 (3)
O310.33388 (12)0.40222 (10)0.44577 (9)0.0336 (7)
H310.37310.38790.43420.050*
C3110.21288 (18)0.37890 (16)0.46411 (12)0.0253 (9)
C3120.17446 (18)0.35625 (15)0.43775 (12)0.0281 (10)
H3120.19890.32390.42080.034*
C3130.1025 (2)0.37977 (17)0.43584 (13)0.0354 (11)
H3130.07800.36360.41790.043*
C3140.0662 (2)0.42697 (17)0.46008 (13)0.0368 (11)
H3140.01650.44350.45870.044*
C3150.1021 (2)0.45010 (17)0.48633 (13)0.0404 (11)
H3150.07700.48240.50320.048*
C3160.1744 (2)0.42661 (17)0.48822 (13)0.0344 (10)
H3160.19840.44330.50620.041*
C3210.34377 (19)0.31714 (15)0.52554 (12)0.0287 (10)
C3220.4140 (2)0.30199 (16)0.53864 (14)0.0428 (11)
H3220.44430.31000.51710.051*
C3230.4401 (2)0.27555 (19)0.58252 (16)0.0548 (13)
H3230.48760.26600.59080.066*
C3240.3965 (3)0.26327 (18)0.61395 (15)0.0551 (14)
H3240.41450.24420.64370.066*
C3250.3280 (2)0.27839 (17)0.60257 (14)0.0498 (13)
H3250.29790.27110.62470.060*
C3260.3018 (2)0.30419 (16)0.55909 (13)0.0375 (11)
H3260.25400.31350.55160.045*
C3310.34524 (17)0.28643 (16)0.42787 (12)0.0241 (9)
C3320.36998 (17)0.22558 (16)0.44475 (13)0.0310 (10)
H3320.36950.21420.47660.037*
C3330.39518 (19)0.18152 (17)0.41541 (14)0.0375 (11)
H3330.41080.14050.42730.045*
C3340.39763 (19)0.19723 (18)0.36902 (15)0.0394 (11)
H3340.41590.16710.34920.047*
C3350.37329 (18)0.25728 (18)0.35162 (14)0.0373 (11)
H3350.37430.26850.31980.045*
C3360.34774 (18)0.30047 (17)0.38084 (13)0.0311 (10)
H3360.33120.34140.36850.037*
Si320.29152 (5)0.55411 (5)0.48804 (4)0.0294 (3)
O320.30210 (13)0.52315 (11)0.44053 (8)0.0371 (7)
H320.30160.48880.44590.056*
C3410.32602 (18)0.61440 (16)0.47946 (12)0.0307 (10)
C3420.3840 (2)0.61254 (19)0.50245 (14)0.0665 (15)
H3420.40840.57870.52390.080*
C3430.4084 (2)0.6582 (2)0.49563 (16)0.0772 (17)
H3430.44920.65470.51210.093*
C3440.3752 (2)0.70691 (19)0.46624 (15)0.0513 (12)
H3440.39210.73800.46170.062*
C3450.3171 (2)0.71116 (18)0.44310 (16)0.0683 (15)
H3450.29300.74550.42200.082*
C3460.2926 (2)0.66597 (18)0.44989 (15)0.0606 (14)
H3460.25130.67040.43360.073*
C3510.3398 (2)0.49777 (16)0.53703 (13)0.0332 (10)
C3520.4116 (2)0.46649 (17)0.53674 (14)0.0477 (12)
H3520.43590.47330.51070.057*
C3530.4493 (2)0.42543 (19)0.57330 (16)0.0574 (14)
H3530.49860.40520.57230.069*
C3540.4144 (3)0.41439 (19)0.61098 (17)0.0634 (15)
H3540.43950.38700.63640.076*
C3550.3432 (3)0.44336 (19)0.61138 (15)0.0601 (14)
H3550.31880.43470.63670.072*
C3560.3063 (2)0.48493 (17)0.57550 (13)0.0464 (12)
H3560.25720.50520.57700.056*
C3610.19640 (19)0.59025 (16)0.49950 (13)0.0317 (10)
C3620.1455 (2)0.58791 (17)0.46981 (13)0.0404 (11)
H3620.15980.56520.44470.049*
C3630.0755 (2)0.6176 (2)0.47600 (18)0.0598 (15)
H3630.04210.61620.45470.072*
C3640.0534 (2)0.6492 (2)0.51281 (19)0.0619 (15)
H3640.00490.66910.51740.074*
C3650.1021 (3)0.65194 (17)0.54302 (16)0.0544 (13)
H3650.08730.67370.56860.065*
C3660.1727 (2)0.62302 (17)0.53612 (14)0.0410 (11)
H3660.20570.62570.55700.049*
Si410.94160 (5)0.40538 (4)0.28056 (3)0.0248 (3)
O410.91597 (11)0.35184 (9)0.29957 (9)0.0319 (7)
H410.87540.36690.30910.048*
C4111.03934 (18)0.37166 (16)0.28376 (12)0.0246 (9)
C4121.07835 (18)0.39365 (16)0.30984 (12)0.0323 (10)
H4121.05460.42680.32620.039*
C4131.1502 (2)0.36828 (17)0.31227 (13)0.0349 (11)
H4131.17530.38430.32990.042*
C4141.1861 (2)0.31979 (17)0.28924 (13)0.0360 (11)
H4141.23580.30200.29120.043*
C4151.1485 (2)0.29721 (17)0.26292 (13)0.0411 (11)
H4151.17260.26420.24650.049*
C4161.07684 (19)0.32268 (16)0.26068 (12)0.0327 (10)
H4161.05200.30650.24290.039*
C4210.9111 (2)0.43544 (16)0.22000 (12)0.0305 (10)
C4220.8430 (2)0.44845 (17)0.20424 (14)0.0450 (12)
H4220.81180.43880.22410.054*
C4230.8199 (2)0.47541 (19)0.15988 (15)0.0537 (13)
H4230.77320.48440.14970.064*
C4240.8651 (3)0.48890 (18)0.13101 (14)0.0523 (13)
H4240.84910.50800.10100.063*
C4250.9323 (2)0.47541 (18)0.14463 (14)0.0522 (13)
H4250.96350.48380.12400.063*
C4260.9547 (2)0.44939 (17)0.18875 (13)0.0421 (12)
H4261.00160.44060.19820.051*
C4310.90728 (17)0.46665 (16)0.31795 (13)0.0268 (10)
C4320.90388 (18)0.45250 (17)0.36516 (13)0.0338 (10)
H4320.91970.41160.37750.041*
C4330.87842 (19)0.49595 (19)0.39422 (14)0.0405 (11)
H4330.87740.48500.42610.049*
C4340.85427 (19)0.55587 (18)0.37651 (15)0.0393 (11)
H4340.83580.58610.39630.047*
C4350.85696 (18)0.57163 (17)0.33040 (14)0.0348 (11)
H4350.84110.61270.31850.042*
C4360.88277 (17)0.52768 (16)0.30141 (13)0.0310 (10)
H4360.88390.53910.26960.037*
Si420.95659 (5)0.19787 (5)0.26809 (4)0.0279 (3)
O420.95837 (13)0.23137 (10)0.31289 (8)0.0369 (7)
H420.94830.26790.30470.055*
C4410.91860 (18)0.14173 (16)0.28723 (13)0.0328 (10)
C4420.90271 (19)0.10937 (17)0.25679 (14)0.0470 (12)
H4420.91200.11570.22550.056*
C4430.8736 (2)0.06795 (19)0.27008 (16)0.0521 (13)
H4430.86350.04650.24810.063*
C4440.8598 (2)0.05824 (18)0.31436 (16)0.0508 (13)
H4440.84050.02940.32360.061*
C4450.87361 (18)0.09044 (17)0.34675 (14)0.0496 (12)
H4450.86320.08400.37780.060*
C4460.90271 (18)0.13197 (16)0.33321 (13)0.0410 (11)
H4460.91190.15400.35520.049*
C4510.8998 (2)0.25175 (16)0.22049 (12)0.0307 (10)
C4520.8277 (2)0.27454 (17)0.22341 (14)0.0495 (12)
H4520.80820.26090.24930.059*
C4530.7830 (2)0.31632 (19)0.19028 (16)0.0593 (13)
H4530.73390.33160.19380.071*
C4540.8103 (2)0.33553 (18)0.15227 (15)0.0556 (13)
H4540.78020.36350.12890.067*
C4550.8819 (3)0.31410 (18)0.14816 (15)0.0601 (14)
H4550.90100.32780.12210.072*
C4560.9261 (2)0.27261 (17)0.18204 (14)0.0456 (12)
H4560.97520.25830.17880.055*
C4611.04722 (19)0.16004 (16)0.24896 (12)0.0292 (10)
C4621.1048 (2)0.15943 (16)0.27452 (13)0.0388 (11)
H4621.09690.18020.30080.047*
C4631.1725 (2)0.12902 (19)0.26187 (15)0.0466 (12)
H4631.21070.12880.27960.056*
C4641.1850 (2)0.09895 (17)0.22349 (15)0.0471 (12)
H4641.23160.07800.21510.056*
C4651.1302 (2)0.09925 (16)0.19753 (14)0.0422 (11)
H4651.13880.07880.17110.051*
C4661.0620 (2)0.12977 (16)0.21013 (13)0.0351 (10)
H4661.02430.13000.19180.042*
N510.21994 (16)0.62556 (16)0.17444 (11)0.0413 (9)
C520.2254 (2)0.67153 (19)0.14822 (14)0.0439 (12)
H52A0.18500.70760.14250.053*
C530.2871 (2)0.66927 (18)0.12904 (14)0.0434 (12)
H530.28820.70310.11020.052*
C540.3470 (2)0.61810 (17)0.13707 (13)0.0316 (10)
C550.3420 (2)0.56986 (17)0.16360 (14)0.0466 (12)
H550.38160.53330.16960.056*
C560.2773 (2)0.57574 (19)0.18152 (15)0.0564 (13)
H560.27440.54220.19980.068*
N610.54323 (16)0.60967 (15)0.08454 (11)0.0388 (9)
C620.52749 (19)0.56122 (18)0.08945 (13)0.0391 (11)
H62A0.56060.52470.08090.047*
C630.46488 (19)0.56214 (17)0.10654 (13)0.0354 (10)
H630.45610.52650.11000.042*
C640.4152 (2)0.61492 (18)0.11851 (13)0.0331 (10)
C650.43161 (19)0.66528 (17)0.11343 (13)0.0396 (11)
H650.39920.70250.12140.048*
C660.4958 (2)0.66051 (18)0.09665 (13)0.0423 (11)
H660.50650.69510.09360.051*
Si510.05987 (5)0.60053 (5)0.21928 (3)0.0248 (3)
O510.08670 (11)0.65377 (9)0.20128 (9)0.0304 (6)
H510.12930.63850.19550.046*
C5110.03746 (18)0.63410 (16)0.21561 (12)0.0268 (10)
C5120.07563 (19)0.61090 (15)0.18988 (12)0.0295 (10)
H5120.05130.57790.17350.035*
C5130.1479 (2)0.63517 (18)0.18802 (13)0.0372 (11)
H5130.17260.61880.17030.045*
C5140.1842 (2)0.68272 (18)0.21156 (13)0.0394 (11)
H5140.23390.69920.21020.047*
C5150.1482 (2)0.70650 (17)0.23726 (13)0.0384 (11)
H5150.17330.73960.25340.046*
C5160.07596 (19)0.68244 (17)0.23963 (12)0.0334 (10)
H5160.05190.69890.25780.040*
C5210.09397 (17)0.54014 (16)0.18097 (12)0.0256 (9)
C5220.09447 (18)0.55570 (18)0.13355 (13)0.0338 (10)
H5220.07830.59680.12180.041*
C5230.11779 (19)0.51293 (19)0.10356 (14)0.0397 (11)
H5230.11750.52460.07170.048*
C5240.14166 (19)0.45278 (19)0.12034 (15)0.0410 (11)
H5240.15830.42310.10000.049*
C5250.14130 (18)0.43596 (17)0.16662 (15)0.0378 (11)
H5250.15710.39470.17800.045*
C5260.11785 (17)0.47930 (17)0.19672 (13)0.0302 (10)
H5260.11810.46720.22850.036*
C5310.09004 (18)0.56735 (15)0.27932 (12)0.0253 (9)
C5320.16000 (19)0.54598 (16)0.29381 (13)0.0372 (11)
H5320.19320.55080.27310.045*
C5330.1823 (2)0.51796 (18)0.33748 (14)0.0464 (12)
H5330.23030.50400.34650.056*
C5340.1350 (2)0.51003 (16)0.36822 (13)0.0399 (11)
H5340.15030.49010.39810.048*
C5350.0659 (2)0.53136 (17)0.35467 (13)0.0417 (11)
H5350.03310.52660.37570.050*
C5360.04307 (19)0.55944 (16)0.31146 (12)0.0323 (10)
H5360.00520.57380.30310.039*
Si520.04108 (5)0.80832 (5)0.23724 (4)0.0291 (3)
O520.05285 (13)0.77723 (10)0.18970 (8)0.0361 (7)
H520.05440.74220.19520.054*
C5410.07691 (19)0.86825 (17)0.23127 (13)0.0352 (10)
C5420.0363 (2)0.92797 (19)0.23152 (18)0.0818 (18)
H5420.01290.94020.23340.098*
C5430.0647 (3)0.9713 (2)0.2291 (2)0.107 (2)
H5430.03531.01240.22940.129*
C5440.1355 (2)0.9542 (2)0.22621 (17)0.0656 (15)
H5440.15510.98360.22440.079*
C5450.1767 (2)0.89692 (19)0.22589 (14)0.0533 (13)
H5450.22580.88510.22350.064*
C5460.1474 (2)0.85449 (17)0.22916 (13)0.0456 (11)
H5460.17790.81350.23000.055*
C5510.0899 (2)0.74963 (16)0.28505 (14)0.0346 (10)
C5520.1595 (2)0.71266 (17)0.27849 (15)0.0510 (12)
H5520.17990.71790.25020.061*
C5530.1993 (3)0.6685 (2)0.3125 (2)0.0736 (17)
H5530.24660.64450.30770.088*
C5540.1698 (3)0.6597 (2)0.3534 (2)0.086 (2)
H5540.19700.62990.37700.103*
C5550.1018 (3)0.6939 (2)0.35967 (17)0.0789 (18)
H5550.08110.68730.38750.095*
C5560.0623 (2)0.73847 (19)0.32575 (15)0.0541 (13)
H5560.01480.76190.33090.065*
C5610.05373 (19)0.84454 (15)0.24768 (13)0.0287 (10)
C5620.1035 (2)0.84346 (17)0.21671 (13)0.0399 (11)
H5620.08820.82140.19130.048*
C5630.1738 (2)0.87329 (19)0.22184 (16)0.0548 (13)
H5630.20640.87210.19980.066*
C5640.1977 (2)0.90503 (19)0.25876 (18)0.0562 (14)
H5640.24640.92540.26230.067*
C5650.1501 (2)0.90676 (18)0.29028 (15)0.0511 (12)
H5650.16600.92840.31580.061*
C5660.0792 (2)0.87703 (17)0.28480 (14)0.0411 (11)
H5660.04700.87870.30680.049*
Si610.69152 (5)0.64810 (5)0.03268 (3)0.0249 (3)
O610.66999 (11)0.59201 (9)0.05170 (9)0.0305 (6)
H610.63050.60530.06320.046*
C6110.78902 (18)0.61833 (16)0.03488 (12)0.0248 (9)
C6120.82574 (18)0.64200 (16)0.06072 (12)0.0307 (10)
H6120.80020.67430.07740.037*
C6130.89794 (19)0.62028 (17)0.06296 (13)0.0324 (10)
H6130.92140.63750.08080.039*
C6140.9354 (2)0.57347 (18)0.03906 (13)0.0386 (11)
H6140.98500.55810.04020.046*
C6150.9003 (2)0.54868 (17)0.01321 (13)0.0425 (11)
H6150.92630.51610.00320.051*
C6160.82848 (19)0.57063 (16)0.01105 (12)0.0324 (10)
H6160.80540.55310.00690.039*
C6210.6579 (2)0.68010 (16)0.02687 (12)0.0305 (10)
C6220.58705 (19)0.69933 (16)0.03881 (14)0.0392 (11)
H6220.55640.69320.01660.047*
C6230.5599 (2)0.72724 (18)0.08219 (16)0.0524 (13)
H6230.51160.73920.08970.063*
C6240.6041 (3)0.73733 (18)0.11411 (15)0.0533 (14)
H6240.58580.75770.14350.064*
C6250.6743 (2)0.71829 (17)0.10387 (14)0.0522 (13)
H6250.70460.72460.12620.063*
C6260.7005 (2)0.68991 (16)0.06089 (13)0.0362 (11)
H6260.74930.67660.05420.043*
C6310.65582 (17)0.70815 (16)0.07075 (13)0.0275 (10)
C6320.65654 (18)0.69310 (17)0.11815 (13)0.0318 (10)
H6320.67490.65200.13010.038*
C6330.63146 (19)0.73589 (19)0.14832 (13)0.0380 (11)
H6330.63260.72410.18020.046*
C6340.60498 (19)0.79546 (19)0.13136 (14)0.0392 (11)
H6340.58770.82510.15170.047*
C6350.60334 (18)0.81251 (17)0.08508 (14)0.0367 (11)
H6350.58520.85380.07370.044*
C6360.62823 (17)0.76924 (17)0.05492 (13)0.0324 (10)
H6360.62640.78150.02300.039*
Si620.71322 (5)0.43891 (5)0.01018 (4)0.0290 (3)
O620.69805 (13)0.47110 (10)0.05719 (8)0.0347 (7)
H620.69200.50730.05110.052*
C6410.67663 (19)0.37956 (16)0.01566 (12)0.0319 (10)
C6420.7180 (2)0.3204 (2)0.0295 (2)0.110 (2)
H6420.76630.30920.03640.132*
C6430.6902 (3)0.2769 (2)0.0334 (3)0.149 (3)
H6430.71960.23660.04370.179*
C6440.6217 (3)0.2911 (2)0.02284 (18)0.0770 (17)
H6440.60350.26080.02470.092*
C6450.5804 (2)0.34803 (19)0.00982 (14)0.0527 (13)
H6450.53230.35850.00260.063*
C6460.6074 (2)0.39187 (17)0.00685 (13)0.0476 (12)
H6460.57660.43230.00170.057*
C6510.80917 (18)0.40109 (16)0.00282 (13)0.0300 (10)
C6520.8571 (2)0.40766 (16)0.03269 (13)0.0382 (11)
H6520.84030.43290.05620.046*
C6530.9281 (2)0.37845 (19)0.02885 (15)0.0506 (13)
H6530.95930.38390.04960.061*
C6540.9543 (2)0.34161 (18)0.00458 (16)0.0497 (13)
H6541.00330.32130.00690.060*
C6550.9082 (2)0.33450 (18)0.03491 (15)0.0512 (12)
H6550.92560.30930.05830.061*
C6560.8368 (2)0.36417 (18)0.03113 (15)0.0455 (12)
H6560.80590.35910.05230.055*
C6610.6705 (2)0.49564 (17)0.03976 (13)0.0335 (10)
C6620.5998 (2)0.53355 (16)0.04023 (14)0.0425 (11)
H6620.57370.53080.01410.051*
C6630.5665 (2)0.57486 (18)0.07721 (16)0.0493 (12)
H6630.51790.59870.07700.059*
C6640.6047 (3)0.5810 (2)0.11433 (15)0.0576 (14)
H6640.58230.60920.14000.069*
C6650.6742 (3)0.5470 (2)0.11446 (15)0.0638 (14)
H6650.70070.55240.13970.077*
C6660.7067 (2)0.50413 (18)0.07757 (14)0.0486 (12)
H6660.75510.48000.07840.058*
N710.03019 (16)0.87758 (15)0.42090 (11)0.0383 (9)
C720.02698 (19)0.92368 (17)0.39393 (14)0.0416 (11)
H72A0.06780.95950.38890.050*
C730.03367 (19)0.92175 (17)0.37272 (13)0.0421 (11)
H730.03340.95560.35320.051*
C740.0943 (2)0.87090 (17)0.37995 (13)0.0311 (10)
C750.0903 (2)0.82349 (18)0.40743 (14)0.0487 (12)
H750.13030.78720.41330.058*
C760.0278 (2)0.82873 (19)0.42662 (15)0.0509 (12)
H760.02640.79490.44520.061*
N810.28931 (16)0.86176 (16)0.32446 (11)0.0400 (9)
C820.2717 (2)0.81442 (18)0.32850 (14)0.0498 (12)
H82A0.30400.77790.31940.060*
C830.2092 (2)0.81598 (18)0.34521 (13)0.0410 (11)
H830.19880.78120.34700.049*
C840.1614 (2)0.86812 (18)0.35945 (13)0.0319 (10)
C850.17859 (19)0.91711 (17)0.35437 (13)0.0390 (11)
H850.14700.95430.36280.047*
C860.2424 (2)0.91211 (19)0.33687 (13)0.0424 (12)
H860.25320.94670.33360.051*
Si710.18745 (5)0.84775 (4)0.46994 (3)0.0239 (3)
O710.16113 (11)0.90122 (9)0.45183 (9)0.0312 (6)
H710.11940.88610.44410.047*
C7110.28506 (18)0.88035 (16)0.46610 (12)0.0256 (9)
C7120.32159 (18)0.85439 (16)0.44129 (12)0.0320 (10)
H7120.29630.82070.42590.038*
C7130.3944 (2)0.87774 (17)0.43922 (13)0.0360 (11)
H7130.41830.86000.42230.043*
C7140.4317 (2)0.92616 (18)0.46142 (13)0.0394 (11)
H7140.48140.94160.46010.047*
C7150.3970 (2)0.95247 (18)0.48572 (13)0.0455 (12)
H7150.42280.98650.50070.055*
C7160.3249 (2)0.92924 (17)0.48814 (12)0.0361 (11)
H7160.30180.94730.50540.043*
C7210.15748 (19)0.81702 (15)0.53045 (12)0.0270 (10)
C7220.08787 (19)0.80210 (16)0.54514 (13)0.0372 (11)
H7220.05640.80990.52440.045*
C7230.0644 (2)0.77623 (18)0.58942 (14)0.0485 (12)
H7230.01740.76710.59900.058*
C7240.1094 (2)0.76366 (17)0.61975 (14)0.0487 (13)
H7240.09280.74470.64970.058*
C7250.1778 (2)0.77849 (16)0.60675 (13)0.0448 (12)
H7250.20900.77090.62780.054*
C7260.2011 (2)0.80476 (16)0.56245 (13)0.0342 (10)
H7260.24860.81470.55370.041*
C7310.15240 (17)0.78653 (16)0.43286 (12)0.0261 (10)
C7320.14660 (18)0.80002 (17)0.38591 (13)0.0344 (10)
H7320.16020.84080.37360.041*
C7330.1219 (2)0.75646 (19)0.35696 (14)0.0441 (12)
H7330.11950.76730.32520.053*
C7340.10074 (19)0.69725 (18)0.37405 (15)0.0407 (11)
H7340.08250.66700.35430.049*
C7350.10595 (19)0.68194 (17)0.41973 (15)0.0386 (11)
H7350.09240.64100.43140.046*
C7360.13084 (17)0.72573 (16)0.44913 (13)0.0314 (10)
H7360.13330.71430.48080.038*
Si720.20626 (5)1.05773 (5)0.48952 (4)0.0291 (3)
O720.19141 (14)1.02166 (10)0.44488 (8)0.0394 (7)
H720.19090.98720.45220.059*
C7410.1720 (2)1.11799 (16)0.47796 (13)0.0358 (10)
C7420.2127 (2)1.17770 (18)0.48078 (14)0.0517 (12)
H7420.26011.18880.48870.062*
C7430.1863 (3)1.22202 (19)0.47238 (16)0.0694 (15)
H7430.21581.26280.47400.083*
C7440.1179 (2)1.2068 (2)0.46180 (16)0.0628 (14)
H7440.09971.23700.45660.075*
C7450.0763 (2)1.1493 (2)0.45862 (14)0.0589 (13)
H7450.02891.13880.45080.071*
C7460.1031 (2)1.10531 (17)0.46682 (12)0.0444 (11)
H7460.07301.06480.46470.053*
C7510.30138 (19)1.09313 (16)0.49893 (13)0.0295 (10)
C7520.3501 (2)1.09577 (17)0.46530 (14)0.0454 (12)
H7520.33421.07730.43840.055*
C7530.4209 (3)1.1249 (2)0.47073 (18)0.0630 (15)
H7530.45301.12590.44750.076*
C7540.4457 (2)1.15231 (19)0.5090 (2)0.0613 (15)
H7540.49451.17260.51220.074*
C7550.3986 (2)1.15011 (17)0.54298 (16)0.0502 (12)
H7550.41511.16900.56970.060*
C7560.3275 (2)1.12024 (17)0.53791 (15)0.0412 (11)
H7560.29581.11830.56170.049*
C7610.16128 (19)1.00631 (16)0.54206 (12)0.0322 (10)
C7620.1955 (2)0.97686 (16)0.56957 (13)0.0389 (11)
H7620.24290.98450.56240.047*
C7630.1616 (2)0.93657 (17)0.60726 (13)0.0472 (12)
H7630.18580.91630.62500.057*
C7640.0940 (2)0.92558 (17)0.61923 (14)0.0486 (12)
H7640.07160.89830.64540.058*
C7650.0587 (2)0.95392 (18)0.59347 (14)0.0506 (12)
H7650.01150.94620.60140.061*
C7660.09205 (19)0.99401 (17)0.55568 (13)0.0463 (11)
H7660.06711.01390.53830.056*
Si810.44209 (5)0.90282 (5)0.28165 (3)0.0254 (3)
O810.41926 (11)0.84797 (10)0.30130 (9)0.0328 (7)
H810.37610.86150.30530.049*
C8110.53960 (18)0.87139 (16)0.28622 (12)0.0257 (10)
C8120.57624 (18)0.89535 (15)0.31237 (11)0.0281 (10)
H8120.55070.92880.32790.034*
C8130.6481 (2)0.87180 (17)0.31616 (13)0.0354 (11)
H8130.67150.88950.33360.042*
C8140.68597 (19)0.82266 (18)0.29461 (13)0.0370 (11)
H8140.73560.80600.29730.044*
C8150.6515 (2)0.79755 (18)0.26894 (13)0.0442 (12)
H8150.67760.76340.25410.053*
C8160.5795 (2)0.82169 (17)0.26467 (13)0.0375 (11)
H8160.55670.80410.24670.045*
C8210.40514 (17)0.96528 (16)0.31767 (12)0.0251 (9)
C8220.40610 (18)0.95220 (18)0.36560 (13)0.0340 (10)
H8220.42570.91160.37870.041*
C8230.37955 (19)0.99631 (19)0.39393 (14)0.0400 (11)
H8230.38030.98590.42600.048*
C8240.35173 (19)1.05599 (18)0.37559 (14)0.0381 (11)
H8240.33351.08660.39500.046*
C8250.35071 (18)1.07076 (17)0.32849 (15)0.0388 (11)
H8250.33251.11160.31580.047*
C8260.37640 (18)1.02561 (17)0.30005 (13)0.0326 (10)
H8260.37431.03620.26790.039*
C8310.41019 (18)0.93174 (15)0.22119 (12)0.0271 (10)
C8320.3400 (2)0.94720 (16)0.20852 (14)0.0420 (11)
H8320.30960.94030.23060.050*
C8330.3137 (2)0.97223 (18)0.16475 (16)0.0520 (13)
H8330.26590.98240.15680.062*
C8340.3577 (3)0.98236 (17)0.13256 (15)0.0512 (13)
H8340.33991.00060.10260.061*
C8350.4271 (2)0.96613 (17)0.14375 (13)0.0458 (12)
H8350.45740.97190.12110.055*
C8360.4535 (2)0.94153 (16)0.18752 (13)0.0365 (11)
H8360.50160.93120.19480.044*
Si820.46793 (6)0.68938 (5)0.26865 (4)0.0297 (3)
O820.46663 (14)0.72718 (10)0.31126 (8)0.0413 (7)
H820.45160.76390.30180.062*
C8410.43147 (19)0.63337 (17)0.29019 (13)0.0343 (10)
C8420.4295 (2)0.58907 (19)0.26500 (15)0.0593 (14)
H8420.44670.58720.23500.071*
C8430.4028 (2)0.5474 (2)0.28279 (17)0.0655 (15)
H8430.40060.51850.26440.079*
C8440.3798 (2)0.5475 (2)0.32601 (17)0.0577 (14)
H8440.36270.51810.33780.069*
C8450.38106 (19)0.59014 (19)0.35300 (15)0.0542 (12)
H8450.36460.59060.38320.065*
C8460.40722 (19)0.63272 (17)0.33479 (14)0.0446 (11)
H8460.40850.66190.35320.054*
C8510.56071 (18)0.65011 (16)0.25287 (13)0.0297 (10)
C8520.6153 (2)0.65436 (17)0.27825 (13)0.0369 (11)
H8520.60440.67850.30260.044*
C8530.6843 (2)0.62433 (19)0.26857 (16)0.0477 (13)
H8530.72020.62840.28600.057*
C8540.7016 (2)0.58866 (18)0.23389 (16)0.0510 (13)
H8540.74920.56760.22760.061*
C8550.6495 (2)0.58332 (17)0.20798 (15)0.0476 (12)
H8550.66110.55880.18380.057*
C8560.5801 (2)0.61407 (17)0.21770 (14)0.0383 (11)
H8560.54470.61030.19970.046*
C8610.41655 (19)0.73882 (16)0.21732 (12)0.0312 (10)
C8620.44630 (19)0.76960 (16)0.18717 (13)0.0367 (11)
H8620.49430.76230.19170.044*
C8630.4089 (2)0.81019 (16)0.15108 (13)0.0422 (12)
H8630.43040.83130.13170.051*
C8640.3399 (2)0.81974 (17)0.14338 (14)0.0479 (12)
H8640.31360.84750.11850.058*
C8650.3087 (2)0.78923 (17)0.17165 (14)0.0467 (12)
H8650.26130.79550.16580.056*
C8660.34636 (18)0.74923 (16)0.20869 (13)0.0398 (11)
H8660.32430.72880.22830.048*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N110.037 (2)0.054 (3)0.051 (3)0.023 (2)0.0098 (19)0.011 (2)
C120.047 (3)0.049 (3)0.085 (4)0.018 (3)0.030 (3)0.017 (3)
C130.044 (3)0.047 (3)0.089 (4)0.023 (3)0.030 (3)0.015 (3)
C140.026 (2)0.047 (3)0.028 (3)0.017 (2)0.0007 (19)0.007 (2)
C150.028 (3)0.044 (3)0.057 (3)0.015 (2)0.009 (2)0.016 (2)
C160.040 (3)0.043 (3)0.061 (3)0.021 (2)0.009 (2)0.013 (3)
N210.032 (2)0.058 (3)0.047 (2)0.022 (2)0.0084 (19)0.018 (2)
C220.051 (3)0.057 (3)0.091 (4)0.034 (3)0.030 (3)0.030 (3)
C230.046 (3)0.040 (3)0.090 (4)0.026 (3)0.026 (3)0.021 (3)
C240.035 (3)0.040 (3)0.031 (3)0.022 (2)0.004 (2)0.011 (2)
C250.039 (3)0.047 (3)0.064 (3)0.021 (2)0.012 (2)0.005 (3)
C260.043 (3)0.057 (3)0.074 (4)0.027 (3)0.016 (3)0.004 (3)
Si110.0251 (6)0.0267 (6)0.0252 (7)0.0103 (5)0.0046 (5)0.0023 (5)
O110.0273 (16)0.0287 (15)0.0427 (18)0.0120 (13)0.0116 (14)0.0031 (13)
C1110.030 (2)0.027 (2)0.024 (2)0.013 (2)0.0068 (19)0.002 (2)
C1120.029 (2)0.024 (2)0.032 (3)0.011 (2)0.003 (2)0.0008 (19)
C1130.034 (3)0.041 (3)0.032 (3)0.017 (2)0.000 (2)0.005 (2)
C1140.029 (3)0.045 (3)0.036 (3)0.011 (2)0.000 (2)0.001 (2)
C1150.034 (3)0.044 (3)0.042 (3)0.011 (2)0.011 (2)0.014 (2)
C1160.031 (3)0.041 (3)0.029 (3)0.017 (2)0.005 (2)0.007 (2)
C1210.021 (2)0.031 (2)0.027 (2)0.0132 (19)0.0028 (19)0.001 (2)
C1220.037 (3)0.029 (3)0.035 (3)0.010 (2)0.006 (2)0.005 (2)
C1230.042 (3)0.053 (3)0.025 (3)0.021 (3)0.004 (2)0.009 (2)
C1240.031 (3)0.045 (3)0.043 (3)0.011 (2)0.004 (2)0.017 (3)
C1250.033 (3)0.025 (2)0.053 (3)0.011 (2)0.001 (2)0.005 (2)
C1260.027 (2)0.031 (2)0.035 (3)0.014 (2)0.004 (2)0.002 (2)
C1310.034 (3)0.024 (2)0.022 (2)0.012 (2)0.0067 (19)0.0076 (19)
C1320.028 (3)0.043 (3)0.037 (3)0.010 (2)0.005 (2)0.008 (2)
C1330.045 (3)0.043 (3)0.042 (3)0.008 (2)0.013 (3)0.006 (2)
C1340.062 (3)0.037 (3)0.030 (3)0.016 (3)0.007 (2)0.003 (2)
C1350.056 (3)0.039 (3)0.033 (3)0.021 (2)0.004 (2)0.003 (2)
C1360.032 (2)0.035 (3)0.031 (3)0.016 (2)0.000 (2)0.001 (2)
Si120.0295 (7)0.0289 (7)0.0291 (7)0.0114 (6)0.0002 (5)0.0003 (6)
O120.0479 (18)0.0286 (15)0.0336 (17)0.0115 (15)0.0058 (13)0.0012 (13)
C1410.030 (2)0.032 (2)0.030 (3)0.0103 (19)0.003 (2)0.000 (2)
C1420.060 (3)0.050 (3)0.039 (3)0.033 (3)0.005 (2)0.005 (2)
C1430.066 (3)0.058 (3)0.050 (3)0.037 (3)0.000 (3)0.004 (3)
C1440.047 (3)0.046 (3)0.055 (3)0.028 (2)0.007 (2)0.017 (3)
C1450.040 (3)0.050 (3)0.036 (3)0.019 (2)0.003 (2)0.014 (2)
C1460.035 (2)0.032 (2)0.031 (3)0.012 (2)0.007 (2)0.003 (2)
C1510.033 (3)0.023 (2)0.030 (3)0.011 (2)0.001 (2)0.007 (2)
C1520.036 (3)0.041 (3)0.033 (3)0.016 (2)0.003 (2)0.001 (2)
C1530.035 (3)0.055 (3)0.045 (3)0.021 (3)0.003 (2)0.007 (3)
C1540.031 (3)0.039 (3)0.067 (4)0.011 (2)0.009 (3)0.007 (3)
C1550.051 (3)0.042 (3)0.064 (3)0.021 (3)0.019 (3)0.017 (3)
C1560.038 (3)0.038 (3)0.053 (3)0.019 (2)0.009 (2)0.013 (2)
C1610.032 (2)0.023 (2)0.030 (3)0.0078 (19)0.0005 (19)0.0024 (19)
C1620.037 (2)0.036 (2)0.034 (3)0.020 (2)0.005 (2)0.001 (2)
C1630.062 (3)0.042 (3)0.036 (3)0.028 (3)0.007 (2)0.006 (2)
C1640.059 (3)0.037 (3)0.054 (3)0.018 (3)0.024 (3)0.010 (2)
C1650.039 (3)0.044 (3)0.059 (3)0.013 (2)0.007 (2)0.005 (2)
C1660.037 (3)0.045 (3)0.045 (3)0.014 (2)0.001 (2)0.006 (2)
Si210.0256 (7)0.0264 (6)0.0235 (7)0.0103 (5)0.0033 (5)0.0021 (5)
O210.0311 (16)0.0256 (15)0.0396 (17)0.0119 (13)0.0101 (14)0.0024 (13)
C2110.031 (2)0.025 (2)0.020 (2)0.012 (2)0.0031 (19)0.0048 (19)
C2120.032 (3)0.031 (2)0.035 (3)0.014 (2)0.004 (2)0.006 (2)
C2130.034 (3)0.049 (3)0.040 (3)0.024 (2)0.000 (2)0.004 (2)
C2140.025 (3)0.056 (3)0.037 (3)0.014 (2)0.002 (2)0.001 (2)
C2150.033 (3)0.041 (3)0.043 (3)0.006 (2)0.010 (2)0.013 (2)
C2160.029 (3)0.044 (3)0.038 (3)0.015 (2)0.001 (2)0.010 (2)
C2210.033 (2)0.020 (2)0.026 (2)0.009 (2)0.001 (2)0.0029 (19)
C2220.032 (3)0.045 (3)0.032 (3)0.010 (2)0.001 (2)0.006 (2)
C2230.036 (3)0.043 (3)0.044 (3)0.005 (2)0.010 (2)0.011 (2)
C2240.057 (3)0.028 (3)0.031 (3)0.009 (2)0.007 (2)0.003 (2)
C2250.049 (3)0.045 (3)0.029 (3)0.021 (2)0.009 (2)0.001 (2)
C2260.036 (3)0.038 (3)0.029 (3)0.019 (2)0.000 (2)0.002 (2)
C2310.021 (2)0.027 (2)0.025 (2)0.0080 (19)0.0007 (18)0.001 (2)
C2320.030 (2)0.034 (3)0.025 (2)0.012 (2)0.0009 (19)0.002 (2)
C2330.031 (3)0.027 (3)0.049 (3)0.009 (2)0.000 (2)0.006 (2)
C2340.037 (3)0.037 (3)0.036 (3)0.013 (2)0.010 (2)0.020 (2)
C2350.049 (3)0.053 (3)0.022 (3)0.023 (3)0.010 (2)0.009 (2)
C2360.044 (3)0.033 (3)0.026 (3)0.014 (2)0.006 (2)0.003 (2)
Si220.0287 (7)0.0249 (6)0.0342 (7)0.0100 (6)0.0001 (6)0.0026 (6)
O220.0490 (18)0.0313 (16)0.0323 (17)0.0114 (16)0.0002 (14)0.0028 (13)
C2410.028 (2)0.034 (2)0.035 (3)0.008 (2)0.003 (2)0.004 (2)
C2420.081 (4)0.059 (3)0.035 (3)0.043 (3)0.005 (3)0.003 (2)
C2430.088 (4)0.062 (3)0.043 (3)0.048 (3)0.000 (3)0.005 (3)
C2440.054 (3)0.044 (3)0.066 (4)0.029 (2)0.006 (3)0.007 (3)
C2450.039 (3)0.055 (3)0.044 (3)0.019 (2)0.003 (2)0.015 (2)
C2460.031 (2)0.038 (3)0.039 (3)0.010 (2)0.004 (2)0.004 (2)
C2510.031 (3)0.023 (2)0.037 (3)0.012 (2)0.001 (2)0.004 (2)
C2520.033 (3)0.042 (3)0.039 (3)0.015 (2)0.004 (2)0.000 (2)
C2530.028 (3)0.046 (3)0.081 (4)0.012 (2)0.005 (3)0.004 (3)
C2540.041 (3)0.034 (3)0.079 (4)0.014 (2)0.025 (3)0.003 (3)
C2550.054 (3)0.037 (3)0.046 (3)0.019 (3)0.014 (3)0.000 (2)
C2560.037 (3)0.033 (3)0.031 (3)0.012 (2)0.001 (2)0.005 (2)
C2610.033 (3)0.027 (2)0.042 (3)0.012 (2)0.004 (2)0.001 (2)
C2620.036 (3)0.035 (3)0.041 (3)0.014 (2)0.006 (2)0.001 (2)
C2630.051 (3)0.036 (3)0.043 (3)0.014 (2)0.008 (2)0.007 (2)
C2640.056 (3)0.037 (3)0.054 (3)0.012 (3)0.026 (3)0.004 (2)
C2650.034 (3)0.049 (3)0.078 (4)0.010 (2)0.017 (3)0.009 (3)
C2660.031 (3)0.050 (3)0.062 (3)0.014 (2)0.006 (2)0.018 (2)
N310.035 (2)0.046 (2)0.045 (2)0.018 (2)0.0076 (18)0.0075 (19)
C320.035 (3)0.040 (3)0.039 (3)0.008 (2)0.006 (2)0.001 (2)
C330.035 (3)0.038 (3)0.045 (3)0.017 (2)0.002 (2)0.004 (2)
C340.027 (3)0.043 (3)0.031 (3)0.016 (2)0.001 (2)0.006 (2)
C350.036 (3)0.042 (3)0.059 (3)0.019 (2)0.009 (2)0.016 (2)
C360.034 (3)0.050 (3)0.067 (3)0.024 (2)0.010 (2)0.015 (3)
N410.040 (2)0.053 (3)0.055 (3)0.028 (2)0.015 (2)0.016 (2)
C420.034 (3)0.044 (3)0.057 (3)0.019 (2)0.001 (2)0.008 (2)
C430.034 (3)0.047 (3)0.052 (3)0.022 (2)0.007 (2)0.007 (2)
C440.030 (3)0.041 (3)0.039 (3)0.020 (2)0.003 (2)0.012 (2)
C450.044 (3)0.046 (3)0.061 (3)0.020 (2)0.011 (2)0.004 (3)
C460.052 (3)0.045 (3)0.066 (4)0.024 (3)0.013 (3)0.003 (3)
Si310.0268 (7)0.0266 (6)0.0260 (7)0.0130 (5)0.0022 (5)0.0025 (5)
O310.0338 (17)0.0299 (15)0.0392 (18)0.0147 (13)0.0123 (14)0.0051 (13)
C3110.030 (2)0.029 (2)0.018 (2)0.014 (2)0.0017 (19)0.0035 (19)
C3120.030 (3)0.026 (2)0.028 (2)0.011 (2)0.0041 (19)0.0024 (19)
C3130.034 (3)0.040 (3)0.038 (3)0.020 (2)0.002 (2)0.006 (2)
C3140.029 (3)0.043 (3)0.036 (3)0.013 (2)0.003 (2)0.000 (2)
C3150.038 (3)0.042 (3)0.040 (3)0.012 (2)0.012 (2)0.013 (2)
C3160.033 (3)0.041 (3)0.032 (3)0.017 (2)0.003 (2)0.007 (2)
C3210.030 (2)0.022 (2)0.034 (3)0.010 (2)0.005 (2)0.0061 (19)
C3220.040 (3)0.043 (3)0.039 (3)0.007 (2)0.005 (2)0.013 (2)
C3230.046 (3)0.053 (3)0.052 (4)0.002 (3)0.021 (3)0.016 (3)
C3240.082 (4)0.034 (3)0.039 (3)0.011 (3)0.016 (3)0.004 (2)
C3250.080 (4)0.042 (3)0.028 (3)0.027 (3)0.003 (3)0.001 (2)
C3260.044 (3)0.036 (3)0.036 (3)0.018 (2)0.002 (2)0.004 (2)
C3310.019 (2)0.030 (2)0.023 (2)0.0087 (19)0.0024 (18)0.004 (2)
C3320.028 (2)0.033 (3)0.034 (3)0.014 (2)0.001 (2)0.003 (2)
C3330.037 (3)0.029 (3)0.047 (3)0.012 (2)0.003 (2)0.011 (2)
C3340.034 (3)0.040 (3)0.051 (3)0.016 (2)0.009 (2)0.025 (2)
C3350.037 (3)0.047 (3)0.033 (3)0.020 (2)0.010 (2)0.012 (2)
C3360.034 (3)0.033 (3)0.027 (3)0.014 (2)0.006 (2)0.003 (2)
Si320.0329 (7)0.0290 (7)0.0275 (7)0.0143 (6)0.0005 (5)0.0002 (6)
O320.0487 (18)0.0374 (17)0.0257 (16)0.0178 (15)0.0035 (13)0.0021 (13)
C3410.032 (2)0.031 (2)0.028 (2)0.011 (2)0.0015 (19)0.002 (2)
C3420.083 (4)0.065 (3)0.065 (3)0.051 (3)0.035 (3)0.027 (3)
C3430.084 (4)0.085 (4)0.088 (4)0.067 (3)0.034 (3)0.017 (3)
C3440.051 (3)0.045 (3)0.067 (3)0.028 (3)0.007 (3)0.005 (3)
C3450.081 (4)0.038 (3)0.087 (4)0.033 (3)0.024 (3)0.025 (3)
C3460.057 (3)0.047 (3)0.078 (4)0.027 (3)0.026 (3)0.015 (3)
C3510.039 (3)0.032 (2)0.031 (3)0.016 (2)0.005 (2)0.002 (2)
C3520.055 (3)0.043 (3)0.038 (3)0.013 (2)0.005 (2)0.003 (2)
C3530.056 (3)0.053 (3)0.049 (3)0.009 (3)0.016 (3)0.006 (3)
C3540.083 (4)0.041 (3)0.052 (4)0.012 (3)0.034 (3)0.007 (3)
C3550.077 (4)0.058 (3)0.037 (3)0.023 (3)0.011 (3)0.021 (3)
C3560.057 (3)0.045 (3)0.037 (3)0.023 (2)0.007 (2)0.011 (2)
C3610.041 (3)0.027 (2)0.030 (3)0.020 (2)0.002 (2)0.006 (2)
C3620.040 (3)0.042 (3)0.042 (3)0.021 (2)0.003 (2)0.002 (2)
C3630.039 (3)0.060 (4)0.079 (4)0.023 (3)0.011 (3)0.010 (3)
C3640.039 (3)0.041 (3)0.101 (5)0.016 (3)0.024 (3)0.010 (3)
C3650.062 (3)0.030 (3)0.070 (4)0.017 (3)0.037 (3)0.008 (2)
C3660.055 (3)0.036 (3)0.037 (3)0.023 (2)0.012 (2)0.007 (2)
Si410.0248 (6)0.0268 (6)0.0229 (7)0.0107 (5)0.0018 (5)0.0016 (5)
O410.0286 (16)0.0280 (15)0.0406 (18)0.0126 (13)0.0083 (14)0.0057 (13)
C4110.025 (2)0.029 (2)0.020 (2)0.010 (2)0.0056 (18)0.0025 (19)
C4120.028 (3)0.036 (3)0.034 (3)0.013 (2)0.002 (2)0.004 (2)
C4130.030 (3)0.044 (3)0.036 (3)0.021 (2)0.003 (2)0.003 (2)
C4140.025 (3)0.045 (3)0.033 (3)0.010 (2)0.004 (2)0.000 (2)
C4150.032 (3)0.046 (3)0.042 (3)0.010 (2)0.009 (2)0.011 (2)
C4160.032 (3)0.040 (3)0.028 (3)0.016 (2)0.006 (2)0.007 (2)
C4210.043 (3)0.030 (2)0.021 (2)0.016 (2)0.001 (2)0.0056 (19)
C4220.035 (3)0.057 (3)0.038 (3)0.011 (2)0.003 (2)0.010 (2)
C4230.049 (3)0.055 (3)0.039 (3)0.003 (3)0.017 (3)0.019 (3)
C4240.090 (4)0.036 (3)0.022 (3)0.015 (3)0.012 (3)0.001 (2)
C4250.085 (4)0.056 (3)0.024 (3)0.038 (3)0.001 (3)0.002 (2)
C4260.058 (3)0.049 (3)0.029 (3)0.032 (3)0.001 (2)0.003 (2)
C4310.018 (2)0.030 (2)0.036 (3)0.0134 (19)0.0025 (19)0.003 (2)
C4320.039 (3)0.034 (3)0.027 (3)0.012 (2)0.006 (2)0.000 (2)
C4330.048 (3)0.055 (3)0.026 (3)0.026 (3)0.008 (2)0.012 (2)
C4340.033 (3)0.041 (3)0.047 (3)0.013 (2)0.007 (2)0.019 (2)
C4350.027 (2)0.029 (3)0.047 (3)0.009 (2)0.000 (2)0.007 (2)
C4360.026 (2)0.032 (3)0.035 (3)0.012 (2)0.001 (2)0.001 (2)
Si420.0288 (7)0.0269 (7)0.0255 (7)0.0094 (6)0.0036 (5)0.0023 (6)
O420.0497 (18)0.0291 (16)0.0283 (16)0.0125 (15)0.0028 (13)0.0007 (13)
C4410.031 (2)0.030 (2)0.034 (3)0.0085 (19)0.002 (2)0.001 (2)
C4420.059 (3)0.051 (3)0.042 (3)0.033 (3)0.000 (2)0.004 (2)
C4430.058 (3)0.056 (3)0.051 (3)0.031 (3)0.003 (3)0.011 (3)
C4440.044 (3)0.041 (3)0.072 (4)0.024 (2)0.009 (3)0.005 (3)
C4450.038 (3)0.049 (3)0.054 (3)0.015 (2)0.004 (2)0.019 (2)
C4460.037 (3)0.046 (3)0.039 (3)0.018 (2)0.003 (2)0.006 (2)
C4510.038 (3)0.029 (2)0.025 (3)0.013 (2)0.007 (2)0.0001 (19)
C4520.041 (3)0.054 (3)0.049 (3)0.018 (2)0.006 (2)0.008 (2)
C4530.042 (3)0.057 (3)0.062 (4)0.006 (3)0.017 (3)0.012 (3)
C4540.064 (4)0.040 (3)0.045 (3)0.005 (3)0.022 (3)0.007 (3)
C4550.080 (4)0.048 (3)0.039 (3)0.016 (3)0.003 (3)0.014 (3)
C4560.050 (3)0.040 (3)0.037 (3)0.009 (2)0.001 (2)0.009 (2)
C4610.036 (3)0.029 (2)0.025 (2)0.018 (2)0.001 (2)0.005 (2)
C4620.034 (3)0.041 (3)0.043 (3)0.019 (2)0.006 (2)0.004 (2)
C4630.030 (3)0.056 (3)0.053 (3)0.020 (2)0.006 (2)0.008 (3)
C4640.037 (3)0.034 (3)0.064 (3)0.010 (2)0.011 (3)0.003 (2)
C4650.050 (3)0.033 (3)0.043 (3)0.017 (2)0.014 (2)0.003 (2)
C4660.038 (3)0.033 (2)0.036 (3)0.015 (2)0.003 (2)0.005 (2)
N510.032 (2)0.044 (2)0.052 (3)0.0177 (19)0.0106 (19)0.011 (2)
C520.032 (3)0.048 (3)0.053 (3)0.018 (2)0.002 (2)0.002 (2)
C530.036 (3)0.041 (3)0.056 (3)0.019 (2)0.004 (2)0.000 (2)
C540.035 (3)0.037 (3)0.031 (3)0.021 (2)0.004 (2)0.008 (2)
C550.037 (3)0.037 (3)0.061 (3)0.010 (2)0.011 (2)0.002 (2)
C560.050 (3)0.049 (3)0.069 (4)0.020 (3)0.025 (3)0.004 (3)
N610.028 (2)0.046 (2)0.044 (2)0.0152 (19)0.0074 (17)0.0063 (19)
C620.034 (3)0.043 (3)0.039 (3)0.014 (2)0.006 (2)0.001 (2)
C630.034 (3)0.033 (3)0.040 (3)0.015 (2)0.007 (2)0.003 (2)
C640.026 (3)0.041 (3)0.033 (3)0.013 (2)0.003 (2)0.008 (2)
C650.034 (3)0.035 (3)0.055 (3)0.018 (2)0.007 (2)0.011 (2)
C660.037 (3)0.042 (3)0.055 (3)0.023 (2)0.008 (2)0.007 (2)
Si510.0245 (6)0.0270 (6)0.0239 (7)0.0113 (5)0.0024 (5)0.0018 (5)
O510.0241 (15)0.0298 (15)0.0362 (17)0.0105 (12)0.0053 (14)0.0001 (13)
C5110.032 (2)0.031 (2)0.020 (2)0.016 (2)0.0021 (19)0.004 (2)
C5120.033 (3)0.027 (2)0.027 (2)0.012 (2)0.000 (2)0.0001 (19)
C5130.030 (3)0.052 (3)0.034 (3)0.023 (2)0.001 (2)0.004 (2)
C5140.024 (3)0.054 (3)0.035 (3)0.013 (2)0.005 (2)0.006 (2)
C5150.032 (3)0.044 (3)0.030 (3)0.004 (2)0.007 (2)0.008 (2)
C5160.031 (3)0.043 (3)0.028 (3)0.015 (2)0.003 (2)0.008 (2)
C5210.021 (2)0.032 (2)0.024 (2)0.0105 (19)0.0005 (18)0.001 (2)
C5220.031 (2)0.040 (3)0.029 (3)0.014 (2)0.000 (2)0.001 (2)
C5230.044 (3)0.054 (3)0.029 (3)0.025 (3)0.006 (2)0.013 (2)
C5240.037 (3)0.050 (3)0.042 (3)0.018 (2)0.012 (2)0.025 (3)
C5250.029 (3)0.030 (3)0.055 (3)0.011 (2)0.003 (2)0.012 (2)
C5260.028 (2)0.034 (3)0.028 (2)0.012 (2)0.0004 (19)0.001 (2)
C5310.026 (2)0.023 (2)0.026 (2)0.0089 (19)0.0003 (19)0.0045 (19)
C5320.033 (3)0.041 (3)0.032 (3)0.008 (2)0.000 (2)0.006 (2)
C5330.039 (3)0.053 (3)0.040 (3)0.009 (2)0.011 (2)0.008 (2)
C5340.057 (3)0.032 (3)0.025 (3)0.013 (2)0.007 (2)0.001 (2)
C5350.052 (3)0.048 (3)0.027 (3)0.022 (2)0.006 (2)0.003 (2)
C5360.035 (3)0.035 (2)0.026 (3)0.014 (2)0.001 (2)0.001 (2)
Si520.0275 (7)0.0277 (7)0.0311 (7)0.0114 (6)0.0009 (5)0.0033 (6)
O520.0426 (17)0.0357 (17)0.0279 (16)0.0138 (15)0.0068 (13)0.0009 (13)
C5410.024 (2)0.029 (2)0.046 (3)0.006 (2)0.000 (2)0.002 (2)
C5420.047 (3)0.040 (3)0.158 (6)0.020 (3)0.019 (3)0.003 (3)
C5430.067 (4)0.040 (3)0.219 (7)0.025 (3)0.029 (4)0.016 (4)
C5440.045 (3)0.042 (3)0.111 (5)0.020 (3)0.008 (3)0.003 (3)
C5450.047 (3)0.052 (3)0.070 (3)0.028 (3)0.006 (2)0.008 (3)
C5460.050 (3)0.037 (3)0.054 (3)0.023 (2)0.001 (2)0.000 (2)
C5510.036 (3)0.026 (2)0.044 (3)0.014 (2)0.007 (2)0.003 (2)
C5520.046 (3)0.037 (3)0.064 (3)0.012 (2)0.016 (3)0.001 (2)
C5530.062 (4)0.044 (3)0.100 (5)0.008 (3)0.041 (4)0.002 (3)
C5540.124 (6)0.042 (3)0.080 (5)0.025 (4)0.064 (5)0.014 (4)
C5550.122 (5)0.062 (4)0.042 (3)0.030 (4)0.022 (4)0.017 (3)
C5560.071 (3)0.053 (3)0.036 (3)0.026 (3)0.003 (3)0.008 (3)
C5610.033 (2)0.025 (2)0.030 (3)0.014 (2)0.001 (2)0.002 (2)
C5620.033 (3)0.047 (3)0.041 (3)0.017 (2)0.002 (2)0.008 (2)
C5630.033 (3)0.062 (3)0.070 (4)0.020 (3)0.006 (3)0.005 (3)
C5640.032 (3)0.041 (3)0.090 (4)0.011 (2)0.019 (3)0.003 (3)
C5650.051 (3)0.043 (3)0.061 (3)0.020 (3)0.026 (3)0.007 (3)
C5660.044 (3)0.038 (3)0.044 (3)0.018 (2)0.004 (2)0.008 (2)
Si610.0238 (6)0.0269 (6)0.0244 (7)0.0108 (5)0.0025 (5)0.0013 (5)
O610.0280 (16)0.0276 (15)0.0373 (17)0.0117 (13)0.0160 (13)0.0063 (13)
C6110.027 (2)0.028 (2)0.019 (2)0.010 (2)0.0042 (18)0.0019 (19)
C6120.032 (3)0.029 (2)0.031 (3)0.013 (2)0.003 (2)0.001 (2)
C6130.031 (3)0.039 (3)0.029 (3)0.018 (2)0.001 (2)0.002 (2)
C6140.023 (2)0.049 (3)0.040 (3)0.010 (2)0.001 (2)0.003 (2)
C6150.033 (3)0.044 (3)0.044 (3)0.006 (2)0.010 (2)0.015 (2)
C6160.031 (3)0.040 (3)0.027 (3)0.013 (2)0.005 (2)0.008 (2)
C6210.037 (3)0.029 (2)0.026 (3)0.014 (2)0.002 (2)0.003 (2)
C6220.034 (3)0.044 (3)0.040 (3)0.014 (2)0.003 (2)0.010 (2)
C6230.048 (3)0.045 (3)0.052 (3)0.001 (2)0.022 (3)0.019 (3)
C6240.084 (4)0.031 (3)0.033 (3)0.010 (3)0.017 (3)0.004 (2)
C6250.078 (4)0.044 (3)0.037 (3)0.026 (3)0.001 (3)0.004 (2)
C6260.045 (3)0.035 (3)0.031 (3)0.020 (2)0.003 (2)0.003 (2)
C6310.022 (2)0.036 (3)0.027 (3)0.015 (2)0.0028 (19)0.001 (2)
C6320.029 (2)0.029 (2)0.034 (3)0.009 (2)0.002 (2)0.000 (2)
C6330.038 (3)0.055 (3)0.025 (3)0.021 (2)0.007 (2)0.008 (2)
C6340.035 (3)0.051 (3)0.037 (3)0.017 (2)0.008 (2)0.021 (2)
C6350.029 (3)0.029 (3)0.051 (3)0.009 (2)0.004 (2)0.007 (2)
C6360.028 (2)0.035 (3)0.034 (3)0.013 (2)0.001 (2)0.000 (2)
Si620.0289 (7)0.0273 (7)0.0299 (7)0.0115 (6)0.0009 (5)0.0023 (6)
O620.0429 (17)0.0278 (16)0.0293 (17)0.0104 (15)0.0072 (13)0.0004 (13)
C6410.032 (2)0.028 (2)0.033 (3)0.010 (2)0.005 (2)0.003 (2)
C6420.044 (3)0.036 (3)0.236 (7)0.013 (3)0.008 (4)0.030 (4)
C6430.062 (4)0.036 (3)0.337 (10)0.020 (3)0.019 (5)0.027 (5)
C6440.062 (4)0.035 (3)0.142 (5)0.029 (3)0.023 (4)0.003 (3)
C6450.055 (3)0.056 (3)0.057 (3)0.037 (3)0.009 (2)0.008 (3)
C6460.044 (3)0.041 (3)0.057 (3)0.019 (2)0.013 (2)0.007 (2)
C6510.031 (2)0.026 (2)0.032 (3)0.011 (2)0.003 (2)0.002 (2)
C6520.036 (3)0.042 (3)0.035 (3)0.015 (2)0.003 (2)0.003 (2)
C6530.035 (3)0.059 (3)0.056 (3)0.016 (3)0.006 (2)0.004 (3)
C6540.029 (3)0.043 (3)0.074 (4)0.012 (2)0.010 (3)0.000 (3)
C6550.046 (3)0.044 (3)0.065 (3)0.016 (3)0.022 (3)0.018 (3)
C6560.036 (3)0.048 (3)0.058 (3)0.019 (2)0.010 (2)0.021 (3)
C6610.040 (3)0.034 (2)0.032 (3)0.021 (2)0.002 (2)0.000 (2)
C6620.042 (3)0.037 (3)0.046 (3)0.016 (2)0.007 (2)0.008 (2)
C6630.047 (3)0.040 (3)0.056 (3)0.014 (2)0.015 (3)0.002 (3)
C6640.079 (4)0.054 (3)0.037 (3)0.027 (3)0.018 (3)0.009 (3)
C6650.070 (4)0.081 (4)0.042 (3)0.038 (3)0.004 (3)0.018 (3)
C6660.048 (3)0.054 (3)0.042 (3)0.023 (2)0.002 (2)0.012 (2)
N710.035 (2)0.038 (2)0.045 (2)0.0175 (19)0.0084 (18)0.0061 (19)
C720.028 (3)0.035 (3)0.060 (3)0.013 (2)0.000 (2)0.005 (2)
C730.029 (3)0.043 (3)0.055 (3)0.017 (2)0.002 (2)0.003 (2)
C740.027 (2)0.042 (3)0.030 (3)0.018 (2)0.001 (2)0.008 (2)
C750.039 (3)0.036 (3)0.062 (3)0.008 (2)0.022 (2)0.000 (2)
C760.047 (3)0.039 (3)0.061 (3)0.014 (3)0.026 (3)0.002 (3)
N810.029 (2)0.048 (2)0.041 (2)0.0150 (19)0.0070 (17)0.0000 (19)
C820.037 (3)0.043 (3)0.066 (3)0.013 (2)0.014 (2)0.005 (2)
C830.039 (3)0.044 (3)0.046 (3)0.022 (2)0.008 (2)0.008 (2)
C840.033 (3)0.043 (3)0.026 (2)0.020 (2)0.001 (2)0.005 (2)
C850.030 (3)0.042 (3)0.052 (3)0.019 (2)0.011 (2)0.012 (2)
C860.044 (3)0.050 (3)0.043 (3)0.029 (3)0.008 (2)0.006 (2)
Si710.0247 (6)0.0257 (6)0.0219 (7)0.0109 (5)0.0026 (5)0.0016 (5)
O710.0325 (16)0.0261 (15)0.0363 (17)0.0134 (13)0.0077 (14)0.0016 (13)
C7110.026 (2)0.027 (2)0.022 (2)0.009 (2)0.0045 (19)0.0020 (19)
C7120.030 (3)0.034 (3)0.029 (3)0.010 (2)0.002 (2)0.000 (2)
C7130.035 (3)0.044 (3)0.032 (3)0.018 (2)0.002 (2)0.005 (2)
C7140.027 (3)0.048 (3)0.041 (3)0.013 (2)0.001 (2)0.003 (2)
C7150.033 (3)0.051 (3)0.046 (3)0.006 (2)0.010 (2)0.020 (2)
C7160.038 (3)0.044 (3)0.030 (3)0.018 (2)0.000 (2)0.012 (2)
C7210.036 (3)0.025 (2)0.021 (2)0.012 (2)0.001 (2)0.0053 (19)
C7220.032 (3)0.045 (3)0.031 (3)0.011 (2)0.001 (2)0.009 (2)
C7230.045 (3)0.050 (3)0.036 (3)0.003 (2)0.019 (3)0.006 (2)
C7240.080 (4)0.033 (3)0.022 (3)0.011 (3)0.014 (3)0.001 (2)
C7250.076 (4)0.040 (3)0.022 (3)0.029 (3)0.000 (2)0.000 (2)
C7260.043 (3)0.037 (3)0.027 (3)0.020 (2)0.001 (2)0.000 (2)
C7310.024 (2)0.032 (2)0.025 (2)0.014 (2)0.0012 (19)0.001 (2)
C7320.041 (3)0.031 (3)0.031 (3)0.013 (2)0.006 (2)0.006 (2)
C7330.050 (3)0.055 (3)0.032 (3)0.023 (3)0.009 (2)0.015 (3)
C7340.039 (3)0.040 (3)0.046 (3)0.014 (2)0.007 (2)0.024 (3)
C7350.038 (3)0.024 (2)0.054 (3)0.012 (2)0.001 (2)0.008 (2)
C7360.032 (2)0.031 (2)0.032 (3)0.014 (2)0.000 (2)0.000 (2)
Si720.0309 (7)0.0245 (6)0.0312 (7)0.0108 (5)0.0035 (5)0.0002 (5)
O720.0560 (18)0.0297 (16)0.0312 (17)0.0161 (15)0.0072 (14)0.0011 (13)
C7410.035 (3)0.029 (3)0.038 (3)0.010 (2)0.004 (2)0.005 (2)
C7420.061 (3)0.035 (3)0.060 (3)0.020 (3)0.009 (3)0.006 (2)
C7430.091 (4)0.035 (3)0.089 (4)0.031 (3)0.019 (3)0.010 (3)
C7440.060 (4)0.048 (3)0.091 (4)0.032 (3)0.022 (3)0.014 (3)
C7450.066 (3)0.055 (3)0.072 (4)0.039 (3)0.022 (3)0.017 (3)
C7460.053 (3)0.044 (3)0.043 (3)0.025 (2)0.010 (2)0.009 (2)
C7510.031 (2)0.028 (2)0.029 (3)0.013 (2)0.001 (2)0.005 (2)
C7520.038 (3)0.048 (3)0.048 (3)0.016 (2)0.002 (2)0.000 (2)
C7530.047 (4)0.069 (4)0.070 (4)0.023 (3)0.011 (3)0.009 (3)
C7540.029 (3)0.042 (3)0.105 (5)0.013 (2)0.009 (3)0.017 (3)
C7550.056 (3)0.027 (3)0.064 (4)0.014 (2)0.027 (3)0.001 (2)
C7560.045 (3)0.031 (3)0.043 (3)0.012 (2)0.005 (2)0.005 (2)
C7610.031 (2)0.028 (2)0.035 (3)0.008 (2)0.001 (2)0.005 (2)
C7620.043 (3)0.035 (3)0.040 (3)0.020 (2)0.013 (2)0.009 (2)
C7630.062 (3)0.039 (3)0.045 (3)0.027 (2)0.009 (2)0.007 (2)
C7640.055 (3)0.045 (3)0.040 (3)0.016 (2)0.014 (2)0.009 (2)
C7650.035 (3)0.054 (3)0.050 (3)0.007 (2)0.005 (2)0.008 (3)
C7660.031 (3)0.050 (3)0.048 (3)0.008 (2)0.003 (2)0.007 (2)
Si810.0256 (7)0.0271 (6)0.0248 (7)0.0122 (5)0.0026 (5)0.0019 (5)
O810.0285 (15)0.0289 (15)0.0404 (17)0.0113 (13)0.0043 (15)0.0009 (13)
C8110.026 (2)0.028 (2)0.022 (2)0.011 (2)0.0002 (19)0.001 (2)
C8120.032 (3)0.029 (2)0.026 (2)0.016 (2)0.0045 (19)0.0052 (19)
C8130.031 (3)0.046 (3)0.036 (3)0.023 (2)0.002 (2)0.000 (2)
C8140.021 (2)0.049 (3)0.039 (3)0.011 (2)0.009 (2)0.004 (2)
C8150.034 (3)0.048 (3)0.050 (3)0.013 (2)0.009 (2)0.015 (2)
C8160.032 (3)0.050 (3)0.035 (3)0.018 (2)0.006 (2)0.017 (2)
C8210.018 (2)0.027 (2)0.028 (3)0.0071 (19)0.0007 (19)0.001 (2)
C8220.035 (3)0.039 (3)0.026 (3)0.014 (2)0.002 (2)0.000 (2)
C8230.040 (3)0.050 (3)0.036 (3)0.021 (2)0.009 (2)0.015 (3)
C8240.034 (3)0.043 (3)0.044 (3)0.018 (2)0.013 (2)0.024 (2)
C8250.029 (3)0.032 (3)0.054 (3)0.011 (2)0.000 (2)0.004 (2)
C8260.028 (2)0.035 (3)0.036 (3)0.013 (2)0.002 (2)0.003 (2)
C8310.028 (2)0.021 (2)0.032 (3)0.0077 (19)0.005 (2)0.0035 (19)
C8320.039 (3)0.044 (3)0.041 (3)0.014 (2)0.008 (2)0.006 (2)
C8330.047 (3)0.045 (3)0.052 (3)0.003 (3)0.020 (3)0.017 (3)
C8340.071 (4)0.032 (3)0.038 (3)0.005 (3)0.021 (3)0.002 (2)
C8350.077 (4)0.044 (3)0.023 (3)0.031 (3)0.008 (3)0.002 (2)
C8360.047 (3)0.039 (3)0.029 (3)0.024 (2)0.001 (2)0.004 (2)
Si820.0313 (7)0.0274 (6)0.0287 (7)0.0108 (6)0.0005 (5)0.0005 (6)
O820.0549 (19)0.0318 (16)0.0301 (17)0.0100 (16)0.0042 (14)0.0002 (13)
C8410.034 (2)0.038 (3)0.028 (3)0.014 (2)0.001 (2)0.005 (2)
C8420.092 (4)0.065 (3)0.044 (3)0.056 (3)0.010 (3)0.006 (3)
C8430.095 (4)0.063 (4)0.060 (4)0.055 (3)0.004 (3)0.001 (3)
C8440.056 (3)0.057 (3)0.065 (4)0.035 (3)0.016 (3)0.024 (3)
C8450.042 (3)0.059 (3)0.056 (3)0.019 (2)0.004 (2)0.015 (3)
C8460.041 (3)0.043 (3)0.046 (3)0.016 (2)0.003 (2)0.008 (2)
C8510.032 (2)0.024 (2)0.033 (3)0.014 (2)0.007 (2)0.006 (2)
C8520.041 (3)0.043 (3)0.027 (3)0.018 (2)0.000 (2)0.001 (2)
C8530.034 (3)0.048 (3)0.061 (3)0.019 (2)0.009 (3)0.005 (3)
C8540.033 (3)0.033 (3)0.079 (4)0.009 (2)0.006 (3)0.010 (3)
C8550.040 (3)0.040 (3)0.065 (3)0.014 (2)0.016 (3)0.018 (2)
C8560.039 (3)0.039 (3)0.042 (3)0.019 (2)0.007 (2)0.010 (2)
C8610.032 (2)0.034 (2)0.029 (2)0.015 (2)0.0024 (19)0.002 (2)
C8620.036 (3)0.035 (2)0.041 (3)0.017 (2)0.007 (2)0.004 (2)
C8630.047 (3)0.043 (3)0.036 (3)0.022 (2)0.016 (2)0.009 (2)
C8640.057 (3)0.030 (3)0.048 (3)0.011 (2)0.019 (3)0.006 (2)
C8650.030 (3)0.047 (3)0.055 (3)0.007 (2)0.010 (2)0.003 (2)
C8660.029 (2)0.040 (3)0.045 (3)0.008 (2)0.002 (2)0.003 (2)
Geometric parameters (Å, º) top
N11—C161.320 (4)N51—C561.328 (5)
N11—C121.328 (4)N51—C521.333 (4)
C12—C131.383 (5)C52—C531.382 (5)
C12—H12A0.9500C52—H52A0.9500
C13—C141.371 (5)C53—C541.377 (5)
C13—H130.9500C53—H530.9500
C14—C151.384 (4)C54—C551.378 (5)
C14—C241.498 (4)C54—C641.492 (5)
C15—C161.387 (5)C55—C561.401 (5)
C15—H150.9500C55—H550.9500
C16—H160.9500C56—H560.9500
N21—C261.322 (5)N61—C661.334 (4)
N21—C221.329 (5)N61—C621.338 (4)
C22—C231.372 (5)C62—C631.385 (4)
C22—H22A0.9500C62—H62A0.9500
C23—C241.381 (5)C63—C641.383 (5)
C23—H230.9500C63—H630.9500
C24—C251.363 (5)C64—C651.391 (4)
C25—C261.405 (5)C65—C661.386 (5)
C25—H250.9500C65—H650.9500
C26—H260.9500C66—H660.9500
Si11—O111.643 (2)Si51—O511.640 (2)
Si11—C1311.863 (4)Si51—C5111.863 (4)
Si11—C1211.869 (4)Si51—C5311.866 (4)
Si11—C1111.871 (4)Si51—C5211.868 (4)
O11—H110.8400O51—H510.8400
C111—C1161.395 (4)C511—C5161.405 (4)
C111—C1121.401 (4)C511—C5121.406 (4)
C112—C1131.388 (4)C512—C5131.383 (4)
C112—H1120.9500C512—H5120.9500
C113—C1141.372 (5)C513—C5141.374 (5)
C113—H1130.9500C513—H5130.9500
C114—C1151.391 (4)C514—C5151.382 (4)
C114—H1140.9500C514—H5140.9500
C115—C1161.376 (5)C515—C5161.383 (4)
C115—H1150.9500C515—H5150.9500
C116—H1160.9500C516—H5160.9500
C121—C1221.400 (5)C521—C5261.394 (4)
C121—C1261.404 (4)C521—C5221.408 (4)
C122—C1231.372 (5)C522—C5231.381 (5)
C122—H1220.9500C522—H5220.9500
C123—C1241.385 (5)C523—C5241.386 (5)
C123—H1230.9500C523—H5230.9500
C124—C1251.372 (5)C524—C5251.381 (5)
C124—H1240.9500C524—H5240.9500
C125—C1261.385 (5)C525—C5261.393 (5)
C125—H1250.9500C525—H5250.9500
C126—H1260.9500C526—H5260.9500
C131—C1361.395 (4)C531—C5321.392 (4)
C131—C1321.402 (4)C531—C5361.408 (4)
C132—C1331.382 (5)C532—C5331.380 (5)
C132—H1320.9500C532—H5320.9500
C133—C1341.377 (5)C533—C5341.386 (5)
C133—H1330.9500C533—H5330.9500
C134—C1351.379 (5)C534—C5351.368 (5)
C134—H1340.9500C534—H5340.9500
C135—C1361.386 (5)C535—C5361.370 (5)
C135—H1350.9500C535—H5350.9500
C136—H1360.9500C536—H5360.9500
Si12—O121.633 (2)Si52—O521.638 (2)
Si12—C1611.857 (4)Si52—C5611.859 (4)
Si12—C1411.861 (4)Si52—C5511.873 (4)
Si12—C1511.862 (4)Si52—C5411.874 (4)
O12—H120.8400O52—H520.8400
C141—C1461.398 (5)C541—C5421.372 (5)
C141—C1421.400 (4)C541—C5461.373 (5)
C142—C1431.381 (5)C542—C5431.394 (5)
C142—H1420.9500C542—H5420.9500
C143—C1441.375 (5)C543—C5441.368 (5)
C143—H1430.9500C543—H5430.9500
C144—C1451.368 (5)C544—C5451.327 (5)
C144—H1440.9500C544—H5440.9500
C145—C1461.386 (4)C545—C5461.385 (4)
C145—H1450.9500C545—H5450.9500
C146—H1460.9500C546—H5460.9500
C151—C1561.402 (5)C551—C5561.372 (5)
C151—C1521.403 (4)C551—C5521.402 (5)
C152—C1531.378 (5)C552—C5531.388 (5)
C152—H1520.9500C552—H5520.9500
C153—C1541.383 (5)C553—C5541.382 (7)
C153—H1530.9500C553—H5530.9500
C154—C1551.384 (5)C554—C5551.357 (7)
C154—H1540.9500C554—H5540.9500
C155—C1561.379 (5)C555—C5561.390 (5)
C155—H1550.9500C555—H5550.9500
C156—H1560.9500C556—H5560.9500
C161—C1661.395 (4)C561—C5621.393 (4)
C161—C1621.407 (5)C561—C5661.401 (5)
C162—C1631.376 (5)C562—C5631.373 (5)
C162—H1620.9500C562—H5620.9500
C163—C1641.382 (5)C563—C5641.381 (5)
C163—H1630.9500C563—H5630.9500
C164—C1651.375 (5)C564—C5651.376 (5)
C164—H1640.9500C564—H5640.9500
C165—C1661.389 (5)C565—C5661.384 (5)
C165—H1650.9500C565—H5650.9500
C166—H1660.9500C566—H5660.9500
Si21—O211.639 (2)Si61—O611.641 (2)
Si21—C2111.862 (4)Si61—C6311.861 (4)
Si21—C2311.868 (4)Si61—C6211.861 (4)
Si21—C2211.868 (4)Si61—C6111.867 (3)
O21—H210.8400O61—H610.8400
C211—C2121.394 (4)C611—C6121.394 (4)
C211—C2161.397 (5)C611—C6161.397 (4)
C212—C2131.374 (4)C612—C6131.383 (4)
C212—H2120.9500C612—H6120.9500
C213—C2141.371 (5)C613—C6141.373 (5)
C213—H2130.9500C613—H6130.9500
C214—C2151.386 (4)C614—C6151.388 (4)
C214—H2140.9500C614—H6140.9500
C215—C2161.379 (5)C615—C6161.376 (4)
C215—H2150.9500C615—H6150.9500
C216—H2160.9500C616—H6160.9500
C221—C2221.395 (4)C621—C6221.394 (4)
C221—C2261.399 (5)C621—C6261.396 (5)
C222—C2231.380 (5)C622—C6231.391 (5)
C222—H2220.9500C622—H6220.9500
C223—C2241.382 (5)C623—C6241.380 (5)
C223—H2230.9500C623—H6230.9500
C224—C2251.379 (5)C624—C6251.372 (5)
C224—H2240.9500C624—H6240.9500
C225—C2261.375 (5)C625—C6261.379 (5)
C225—H2250.9500C625—H6250.9500
C226—H2260.9500C626—H6260.9500
C231—C2321.398 (4)C631—C6361.398 (4)
C231—C2361.399 (5)C631—C6321.403 (5)
C232—C2331.387 (5)C632—C6331.388 (5)
C232—H2320.9500C632—H6320.9500
C233—C2341.389 (5)C633—C6341.374 (5)
C233—H2330.9500C633—H6330.9500
C234—C2351.382 (5)C634—C6351.377 (5)
C234—H2340.9500C634—H6340.9500
C235—C2361.380 (5)C635—C6361.396 (5)
C235—H2350.9500C635—H6350.9500
C236—H2360.9500C636—H6360.9500
Si22—O221.640 (2)Si62—O621.636 (2)
Si22—C2511.862 (4)Si62—C6611.865 (4)
Si22—C2611.867 (4)Si62—C6511.867 (4)
Si22—C2411.870 (4)Si62—C6411.872 (3)
O22—H220.8400O62—H620.8400
C241—C2421.375 (5)C641—C6461.372 (4)
C241—C2461.411 (5)C641—C6421.377 (5)
C242—C2431.400 (5)C642—C6431.386 (5)
C242—H2420.9500C642—H6420.9500
C243—C2441.356 (5)C643—C6441.357 (6)
C243—H2430.9500C643—H6430.9500
C244—C2451.404 (5)C644—C6451.331 (5)
C244—H2440.9500C644—H6440.9500
C245—C2461.403 (4)C645—C6461.383 (4)
C245—H2450.9500C645—H6450.9500
C246—H2460.9500C646—H6460.9500
C251—C2521.402 (4)C651—C6561.389 (5)
C251—C2561.410 (5)C651—C6521.400 (4)
C252—C2531.382 (5)C652—C6531.376 (5)
C252—H2520.9500C652—H6520.9500
C253—C2541.377 (5)C653—C6541.372 (5)
C253—H2530.9500C653—H6530.9500
C254—C2551.369 (5)C654—C6551.385 (5)
C254—H2540.9500C654—H6540.9500
C255—C2561.371 (5)C655—C6561.386 (5)
C255—H2550.9500C655—H6550.9500
C256—H2560.9500C656—H6560.9500
C261—C2621.394 (5)C661—C6661.381 (5)
C261—C2661.401 (5)C661—C6621.399 (5)
C262—C2631.374 (5)C662—C6631.381 (5)
C262—H2620.9500C662—H6620.9500
C263—C2641.384 (5)C663—C6641.376 (5)
C263—H2630.9500C663—H6630.9500
C264—C2651.376 (5)C664—C6651.359 (5)
C264—H2640.9500C664—H6640.9500
C265—C2661.380 (5)C665—C6661.393 (5)
C265—H2650.9500C665—H6650.9500
C266—H2660.9500C666—H6660.9500
N31—C361.332 (4)N71—C761.320 (4)
N31—C321.342 (4)N71—C721.327 (4)
C32—C331.385 (5)C72—C731.390 (5)
C32—H32A0.9500C72—H72A0.9500
C33—C341.382 (5)C73—C741.379 (5)
C33—H330.9500C73—H730.9500
C34—C351.382 (4)C74—C751.367 (5)
C34—C441.500 (5)C74—C841.497 (5)
C35—C361.386 (5)C75—C761.378 (5)
C35—H350.9500C75—H750.9500
C36—H360.9500C76—H760.9500
N41—C461.336 (5)N81—C861.325 (4)
N41—C421.336 (4)N81—C821.334 (4)
C42—C431.383 (5)C82—C831.376 (5)
C42—H42A0.9500C82—H82A0.9500
C43—C441.392 (5)C83—C841.382 (5)
C43—H430.9500C83—H830.9500
C44—C451.366 (5)C84—C851.368 (4)
C45—C461.372 (5)C85—C861.386 (5)
C45—H450.9500C85—H850.9500
C46—H460.9500C86—H860.9500
Si31—O311.644 (2)Si71—O711.639 (2)
Si31—C3211.858 (4)Si71—C7311.860 (4)
Si31—C3111.864 (4)Si71—C7211.866 (4)
Si31—C3311.876 (4)Si71—C7111.868 (4)
O31—H310.8400O71—H710.8400
C311—C3161.396 (4)C711—C7161.388 (4)
C311—C3121.411 (4)C711—C7121.413 (4)
C312—C3131.377 (4)C712—C7131.393 (4)
C312—H3120.9500C712—H7120.9500
C313—C3141.380 (5)C713—C7141.370 (5)
C313—H3130.9500C713—H7130.9500
C314—C3151.381 (4)C714—C7151.383 (4)
C314—H3140.9500C714—H7140.9500
C315—C3161.384 (5)C715—C7161.381 (5)
C315—H3150.9500C715—H7150.9500
C316—H3160.9500C716—H7160.9500
C321—C3221.404 (4)C721—C7261.392 (5)
C321—C3261.405 (5)C721—C7221.406 (4)
C322—C3231.391 (5)C722—C7231.387 (5)
C322—H3220.9500C722—H7220.9500
C323—C3241.381 (5)C723—C7241.386 (5)
C323—H3230.9500C723—H7230.9500
C324—C3251.359 (5)C724—C7251.369 (5)
C324—H3240.9500C724—H7240.9500
C325—C3261.377 (5)C725—C7261.389 (5)
C325—H3250.9500C725—H7250.9500
C326—H3260.9500C726—H7260.9500
C331—C3361.396 (4)C731—C7361.400 (4)
C331—C3321.401 (4)C731—C7321.401 (5)
C332—C3331.392 (5)C732—C7331.375 (5)
C332—H3320.9500C732—H7320.9500
C333—C3341.384 (5)C733—C7341.372 (5)
C333—H3330.9500C733—H7330.9500
C334—C3351.388 (5)C734—C7351.372 (5)
C334—H3340.9500C734—H7340.9500
C335—C3361.376 (4)C735—C7361.389 (5)
C335—H3350.9500C735—H7350.9500
C336—H3360.9500C736—H7360.9500
Si32—O321.636 (2)Si72—O721.624 (2)
Si32—C3411.866 (3)Si72—C7511.857 (4)
Si32—C3511.867 (4)Si72—C7411.867 (4)
Si32—C3611.871 (4)Si72—C7611.877 (4)
O32—H320.8400O72—H720.8400
C341—C3421.368 (4)C741—C7421.383 (5)
C341—C3461.382 (5)C741—C7461.389 (5)
C342—C3431.388 (5)C742—C7431.390 (5)
C342—H3420.9500C742—H7420.9500
C343—C3441.335 (5)C743—C7441.365 (5)
C343—H3430.9500C743—H7430.9500
C344—C3451.353 (5)C744—C7451.346 (5)
C344—H3440.9500C744—H7440.9500
C345—C3461.379 (5)C745—C7461.387 (5)
C345—H3450.9500C745—H7450.9500
C346—H3460.9500C746—H7460.9500
C351—C3521.388 (5)C751—C7561.389 (5)
C351—C3561.396 (5)C751—C7521.399 (5)
C352—C3531.393 (5)C752—C7531.380 (5)
C352—H3520.9500C752—H7520.9500
C353—C3541.381 (6)C753—C7541.370 (6)
C353—H3530.9500C753—H7530.9500
C354—C3551.371 (6)C754—C7551.386 (5)
C354—H3540.9500C754—H7540.9500
C355—C3561.379 (5)C755—C7561.387 (5)
C355—H3550.9500C755—H7550.9500
C356—H3560.9500C756—H7560.9500
C361—C3661.387 (5)C761—C7621.393 (5)
C361—C3621.399 (4)C761—C7661.402 (4)
C362—C3631.372 (5)C762—C7631.388 (5)
C362—H3620.9500C762—H7620.9500
C363—C3641.373 (6)C763—C7641.365 (5)
C363—H3630.9500C763—H7630.9500
C364—C3651.378 (6)C764—C7651.366 (5)
C364—H3640.9500C764—H7640.9500
C365—C3661.383 (5)C765—C7661.385 (5)
C365—H3650.9500C765—H7650.9500
C366—H3660.9500C766—H7660.9500
Si41—O411.637 (2)Si81—O811.635 (2)
Si41—C4311.866 (4)Si81—C8211.864 (4)
Si41—C4211.867 (4)Si81—C8311.866 (4)
Si41—C4111.870 (3)Si81—C8111.867 (3)
O41—H410.8400O81—H810.8400
C411—C4161.395 (4)C811—C8161.394 (4)
C411—C4121.404 (4)C811—C8121.403 (4)
C412—C4131.376 (4)C812—C8131.377 (4)
C412—H4120.9500C812—H8120.9500
C413—C4141.379 (5)C813—C8141.374 (5)
C413—H4130.9500C813—H8130.9500
C414—C4151.397 (4)C814—C8151.382 (4)
C414—H4140.9500C814—H8140.9500
C415—C4161.372 (4)C815—C8161.379 (5)
C415—H4150.9500C815—H8150.9500
C416—H4160.9500C816—H8160.9500
C421—C4261.394 (5)C821—C8261.395 (4)
C421—C4221.396 (4)C821—C8221.411 (5)
C422—C4231.394 (5)C822—C8231.375 (5)
C422—H4220.9500C822—H8220.9500
C423—C4241.373 (5)C823—C8241.387 (5)
C423—H4230.9500C823—H8230.9500
C424—C4251.356 (5)C824—C8251.393 (5)
C424—H4240.9500C824—H8240.9500
C425—C4261.380 (5)C825—C8261.393 (5)
C425—H4250.9500C825—H8250.9500
C426—H4260.9500C826—H8260.9500
C431—C4361.403 (4)C831—C8361.399 (5)
C431—C4321.404 (5)C831—C8321.400 (4)
C432—C4331.377 (5)C832—C8331.382 (5)
C432—H4320.9500C832—H8320.9500
C433—C4341.388 (5)C833—C8341.383 (5)
C433—H4330.9500C833—H8330.9500
C434—C4351.377 (5)C834—C8351.370 (5)
C434—H4340.9500C834—H8340.9500
C435—C4361.384 (5)C835—C8361.381 (5)
C435—H4350.9500C835—H8350.9500
C436—H4360.9500C836—H8360.9500
Si42—O421.635 (2)Si82—O821.632 (2)
Si42—C4611.862 (4)Si82—C8411.859 (4)
Si42—C4411.867 (4)Si82—C8611.870 (4)
Si42—C4511.870 (4)Si82—C8511.872 (4)
O42—H420.8400O82—H820.8400
C441—C4421.378 (4)C841—C8421.390 (5)
C441—C4461.409 (5)C841—C8461.405 (5)
C442—C4431.388 (5)C842—C8431.391 (5)
C442—H4420.9500C842—H8420.9500
C443—C4441.349 (5)C843—C8441.357 (6)
C443—H4430.9500C843—H8430.9500
C444—C4451.398 (5)C844—C8451.386 (5)
C444—H4440.9500C844—H8440.9500
C445—C4461.392 (4)C845—C8461.406 (5)
C445—H4450.9500C845—H8450.9500
C446—H4460.9500C846—H8460.9500
C451—C4561.387 (5)C851—C8561.389 (5)
C451—C4521.387 (5)C851—C8521.407 (4)
C452—C4531.382 (5)C852—C8531.377 (5)
C452—H4520.9500C852—H8520.9500
C453—C4541.371 (5)C853—C8541.371 (5)
C453—H4530.9500C853—H8530.9500
C454—C4551.381 (5)C854—C8551.383 (5)
C454—H4540.9500C854—H8540.9500
C455—C4561.389 (5)C855—C8561.386 (5)
C455—H4550.9500C855—H8550.9500
C456—H4560.9500C856—H8560.9500
C461—C4661.398 (5)C861—C8621.394 (5)
C461—C4621.412 (4)C861—C8661.400 (4)
C462—C4631.384 (5)C862—C8631.377 (5)
C462—H4620.9500C862—H8620.9500
C463—C4641.384 (5)C863—C8641.377 (5)
C463—H4630.9500C863—H8630.9500
C464—C4651.372 (5)C864—C8651.378 (5)
C464—H4640.9500C864—H8640.9500
C465—C4661.392 (5)C865—C8661.392 (5)
C465—H4650.9500C865—H8650.9500
C466—H4660.9500C866—H8660.9500
C16—N11—C12—C130.1 (7)C56—N51—C52—C530.5 (6)
N11—C12—C13—C140.4 (7)N51—C52—C53—C540.8 (6)
C12—C13—C14—C150.7 (6)C52—C53—C54—C551.7 (6)
C12—C13—C14—C24179.7 (4)C52—C53—C54—C64177.4 (3)
C13—C14—C15—C160.6 (6)C53—C54—C55—C561.3 (6)
C24—C14—C15—C16179.7 (3)C64—C54—C55—C56177.8 (3)
C12—N11—C16—C150.1 (6)C52—N51—C56—C550.9 (6)
C14—C15—C16—N110.4 (6)C54—C55—C56—N510.0 (7)
C26—N21—C22—C230.1 (7)C66—N61—C62—C630.3 (6)
N21—C22—C23—C240.4 (7)N61—C62—C63—C641.2 (6)
C22—C23—C24—C250.5 (6)C62—C63—C64—C651.2 (6)
C22—C23—C24—C14179.3 (4)C62—C63—C64—C54180.0 (3)
C13—C14—C24—C2519.2 (6)C53—C54—C64—C63148.4 (4)
C15—C14—C24—C25160.4 (4)C55—C54—C64—C6332.5 (5)
C13—C14—C24—C23161.0 (4)C53—C54—C64—C6532.8 (5)
C15—C14—C24—C2319.4 (5)C55—C54—C64—C65146.3 (4)
C23—C24—C25—C260.0 (6)C63—C64—C65—C660.3 (5)
C14—C24—C25—C26179.7 (4)C54—C64—C65—C66179.1 (3)
C22—N21—C26—C250.6 (7)C62—N61—C66—C650.6 (6)
C24—C25—C26—N210.6 (7)C64—C65—C66—N610.6 (6)
O11—Si11—C111—C11659.0 (3)O51—Si51—C511—C51659.3 (3)
C131—Si11—C111—C11662.0 (3)C531—Si51—C511—C51663.5 (3)
C121—Si11—C111—C116176.7 (3)C521—Si51—C511—C516177.1 (3)
O11—Si11—C111—C112121.4 (3)O51—Si51—C511—C512122.8 (3)
C131—Si11—C111—C112117.6 (3)C531—Si51—C511—C512114.4 (3)
C121—Si11—C111—C1123.7 (3)C521—Si51—C511—C5125.0 (3)
C116—C111—C112—C1130.7 (5)C516—C511—C512—C5130.7 (5)
Si11—C111—C112—C113179.7 (3)Si51—C511—C512—C513178.6 (3)
C111—C112—C113—C1140.6 (5)C511—C512—C513—C5140.2 (6)
C112—C113—C114—C1150.5 (6)C512—C513—C514—C5150.1 (6)
C113—C114—C115—C1160.6 (6)C513—C514—C515—C5160.4 (6)
C114—C115—C116—C1110.8 (6)C514—C515—C516—C5110.9 (6)
C112—C111—C116—C1150.8 (5)C512—C511—C516—C5151.0 (5)
Si11—C111—C116—C115179.6 (3)Si51—C511—C516—C515179.0 (3)
O11—Si11—C121—C12238.3 (3)O51—Si51—C521—C526141.6 (3)
C131—Si11—C121—C122160.6 (3)C511—Si51—C521—C526101.2 (3)
C111—Si11—C121—C12278.3 (3)C531—Si51—C521—C52618.4 (3)
O11—Si11—C121—C126141.7 (3)O51—Si51—C521—C52240.1 (3)
C131—Si11—C121—C12619.4 (3)C511—Si51—C521—C52277.1 (3)
C111—Si11—C121—C126101.7 (3)C531—Si51—C521—C522163.3 (3)
C126—C121—C122—C1230.1 (5)C526—C521—C522—C5230.3 (5)
Si11—C121—C122—C123179.9 (3)Si51—C521—C522—C523178.7 (3)
C121—C122—C123—C1241.1 (6)C521—C522—C523—C5240.1 (5)
C122—C123—C124—C1251.8 (5)C522—C523—C524—C5250.7 (5)
C123—C124—C125—C1261.6 (5)C523—C524—C525—C5260.9 (5)
C124—C125—C126—C1210.6 (5)C524—C525—C526—C5210.4 (5)
C122—C121—C126—C1250.1 (5)C522—C521—C526—C5250.2 (5)
Si11—C121—C126—C125179.9 (3)Si51—C521—C526—C525178.5 (3)
O11—Si11—C131—C136131.7 (3)O51—Si51—C531—C53252.2 (3)
C121—Si11—C131—C136108.0 (3)C511—Si51—C531—C532171.4 (3)
C111—Si11—C131—C13613.8 (3)C521—Si51—C531—C53268.2 (3)
O11—Si11—C131—C13249.7 (3)O51—Si51—C531—C536131.8 (3)
C121—Si11—C131—C13270.6 (3)C511—Si51—C531—C53612.6 (3)
C111—Si11—C131—C132167.6 (3)C521—Si51—C531—C536107.8 (3)
C136—C131—C132—C1331.6 (5)C536—C531—C532—C5330.5 (5)
Si11—C131—C132—C133177.1 (3)Si51—C531—C532—C533175.6 (3)
C131—C132—C133—C1340.2 (6)C531—C532—C533—C5340.4 (6)
C132—C133—C134—C1351.3 (6)C532—C533—C534—C5351.1 (6)
C133—C134—C135—C1361.3 (6)C533—C534—C535—C5360.9 (6)
C134—C135—C136—C1310.2 (6)C534—C535—C536—C5310.0 (6)
C132—C131—C136—C1351.5 (5)C532—C531—C536—C5350.7 (5)
Si11—C131—C136—C135177.1 (3)Si51—C531—C536—C535175.5 (3)
O12—Si12—C141—C1460.6 (3)O52—Si52—C541—C542115.2 (4)
C161—Si12—C141—C146121.1 (3)C561—Si52—C541—C5424.3 (4)
C151—Si12—C141—C146116.5 (3)C551—Si52—C541—C542126.4 (4)
O12—Si12—C141—C142179.6 (3)O52—Si52—C541—C54668.9 (4)
C161—Si12—C141—C14259.9 (4)C561—Si52—C541—C546171.5 (3)
C151—Si12—C141—C14262.4 (3)C551—Si52—C541—C54649.4 (4)
C146—C141—C142—C1430.5 (6)C546—C541—C542—C5430.9 (7)
Si12—C141—C142—C143179.5 (3)Si52—C541—C542—C543177.0 (4)
C141—C142—C143—C1440.4 (6)C541—C542—C543—C5440.2 (9)
C142—C143—C144—C1450.1 (6)C542—C543—C544—C5450.2 (9)
C143—C144—C145—C1460.4 (6)C543—C544—C545—C5460.9 (8)
C144—C145—C146—C1410.2 (6)C542—C541—C546—C5452.2 (6)
C142—C141—C146—C1450.2 (5)Si52—C541—C546—C545178.3 (3)
Si12—C141—C146—C145179.2 (3)C544—C545—C546—C5412.2 (7)
O12—Si12—C151—C156179.9 (3)O52—Si52—C551—C556129.5 (3)
C161—Si12—C151—C15658.2 (3)C561—Si52—C551—C5567.3 (4)
C141—Si12—C151—C15664.2 (3)C541—Si52—C551—C556112.1 (3)
O12—Si12—C151—C1522.7 (3)O52—Si52—C551—C55248.3 (3)
C161—Si12—C151—C152124.6 (3)C561—Si52—C551—C552170.5 (3)
C141—Si12—C151—C152113.0 (3)C541—Si52—C551—C55270.1 (3)
C156—C151—C152—C1531.3 (5)C556—C551—C552—C5532.6 (6)
Si12—C151—C152—C153176.1 (3)Si52—C551—C552—C553179.4 (3)
C151—C152—C153—C1540.8 (6)C551—C552—C553—C5541.3 (6)
C152—C153—C154—C1550.1 (6)C552—C553—C554—C5550.9 (8)
C153—C154—C155—C1560.3 (6)C553—C554—C555—C5561.5 (8)
C154—C155—C156—C1510.3 (6)C552—C551—C556—C5552.0 (6)
C152—C151—C156—C1551.1 (6)Si52—C551—C556—C555179.8 (3)
Si12—C151—C156—C155176.2 (3)C554—C555—C556—C5510.1 (7)
O12—Si12—C161—C16690.1 (3)O52—Si52—C561—C5620.9 (3)
C141—Si12—C161—C16627.3 (4)C551—Si52—C561—C562122.1 (3)
C151—Si12—C161—C166149.7 (3)C541—Si52—C561—C562117.5 (3)
O12—Si12—C161—C16284.7 (3)O52—Si52—C561—C566176.9 (3)
C141—Si12—C161—C162157.9 (3)C551—Si52—C561—C56661.9 (3)
C151—Si12—C161—C16235.5 (3)C541—Si52—C561—C56658.5 (4)
C166—C161—C162—C1630.4 (5)C566—C561—C562—C5630.8 (6)
Si12—C161—C162—C163174.6 (3)Si52—C561—C562—C563175.4 (3)
C161—C162—C163—C1640.1 (6)C561—C562—C563—C5640.9 (6)
C162—C163—C164—C1650.2 (6)C562—C563—C564—C5650.4 (7)
C163—C164—C165—C1660.7 (6)C563—C564—C565—C5660.2 (6)
C164—C165—C166—C1611.1 (6)C564—C565—C566—C5610.2 (6)
C162—C161—C166—C1650.9 (6)C562—C561—C566—C5650.3 (6)
Si12—C161—C166—C165174.1 (3)Si52—C561—C566—C565175.9 (3)
O21—Si21—C211—C212124.7 (3)O61—Si61—C611—C612120.5 (3)
C231—Si21—C211—C2126.8 (3)C631—Si61—C611—C6122.5 (3)
C221—Si21—C211—C212114.0 (3)C621—Si61—C611—C612117.0 (3)
O21—Si21—C211—C21655.3 (3)O61—Si61—C611—C61658.6 (3)
C231—Si21—C211—C216173.2 (3)C631—Si61—C611—C616176.6 (3)
C221—Si21—C211—C21666.0 (3)C621—Si61—C611—C61663.8 (3)
C216—C211—C212—C2130.9 (5)C616—C611—C612—C6130.4 (5)
Si21—C211—C212—C213179.1 (3)Si61—C611—C612—C613179.6 (3)
C211—C212—C213—C2140.8 (6)C611—C612—C613—C6140.2 (5)
C212—C213—C214—C2150.2 (6)C612—C613—C614—C6150.1 (6)
C213—C214—C215—C2161.0 (6)C613—C614—C615—C6160.3 (6)
C214—C215—C216—C2110.9 (6)C614—C615—C616—C6110.1 (6)
C212—C211—C216—C2150.1 (5)C612—C611—C616—C6150.2 (5)
Si21—C211—C216—C215179.9 (3)Si61—C611—C616—C615179.4 (3)
O21—Si21—C221—C22247.8 (3)O61—Si61—C621—C62254.2 (3)
C211—Si21—C221—C222165.9 (3)C631—Si61—C621—C62266.8 (3)
C231—Si21—C221—C22272.4 (3)C611—Si61—C621—C622172.9 (3)
O21—Si21—C221—C226134.3 (3)O61—Si61—C621—C626130.2 (3)
C211—Si21—C221—C22616.2 (3)C631—Si61—C621—C626108.8 (3)
C231—Si21—C221—C226105.5 (3)C611—Si61—C621—C62611.6 (4)
C226—C221—C222—C2230.9 (5)C626—C621—C622—C6230.4 (5)
Si21—C221—C222—C223177.0 (3)Si61—C621—C622—C623175.4 (3)
C221—C222—C223—C2240.1 (6)C621—C622—C623—C6241.3 (6)
C222—C223—C224—C2251.0 (6)C622—C623—C624—C6252.3 (6)
C223—C224—C225—C2260.9 (6)C623—C624—C625—C6261.4 (6)
C224—C225—C226—C2210.2 (6)C624—C625—C626—C6210.5 (6)
C222—C221—C226—C2251.1 (5)C622—C621—C626—C6251.4 (6)
Si21—C221—C226—C225176.9 (3)Si61—C621—C626—C625174.3 (3)
O21—Si21—C231—C232144.0 (3)O61—Si61—C631—C636142.1 (3)
C211—Si21—C231—C23298.9 (3)C621—Si61—C631—C63618.7 (3)
C221—Si21—C231—C23221.5 (3)C611—Si61—C631—C636101.3 (3)
O21—Si21—C231—C23634.8 (3)O61—Si61—C631—C63238.7 (3)
C211—Si21—C231—C23682.3 (3)C621—Si61—C631—C632162.1 (3)
C221—Si21—C231—C236157.3 (3)C611—Si61—C631—C63277.9 (3)
C236—C231—C232—C2330.2 (5)C636—C631—C632—C6330.0 (5)
Si21—C231—C232—C233178.5 (3)Si61—C631—C632—C633179.2 (3)
C231—C232—C233—C2340.3 (5)C631—C632—C633—C6340.2 (5)
C232—C233—C234—C2350.6 (5)C632—C633—C634—C6350.0 (5)
C233—C234—C235—C2360.3 (5)C633—C634—C635—C6360.4 (5)
C234—C235—C236—C2310.3 (6)C634—C635—C636—C6310.6 (5)
C232—C231—C236—C2350.6 (5)C632—C631—C636—C6350.4 (5)
Si21—C231—C236—C235178.2 (3)Si61—C631—C636—C635178.8 (3)
O22—Si22—C241—C242173.4 (3)O62—Si62—C641—C64682.4 (3)
C251—Si22—C241—C24268.6 (4)C661—Si62—C641—C64637.5 (4)
C261—Si22—C241—C24252.1 (4)C651—Si62—C641—C646158.4 (3)
O22—Si22—C241—C2466.0 (3)O62—Si62—C641—C64296.8 (4)
C251—Si22—C241—C246112.0 (3)C661—Si62—C641—C642143.3 (4)
C261—Si22—C241—C246127.3 (3)C651—Si62—C641—C64222.4 (5)
C246—C241—C242—C2431.0 (6)C646—C641—C642—C6430.7 (8)
Si22—C241—C242—C243179.6 (3)Si62—C641—C642—C643180.0 (5)
C241—C242—C243—C2440.8 (7)C641—C642—C643—C6441.4 (11)
C242—C243—C244—C2450.4 (7)C642—C643—C644—C6452.0 (10)
C243—C244—C245—C2460.3 (6)C643—C644—C645—C6460.5 (8)
C244—C245—C246—C2410.5 (6)C642—C641—C646—C6452.3 (6)
C242—C241—C246—C2450.9 (6)Si62—C641—C646—C645178.5 (3)
Si22—C241—C246—C245179.7 (3)C644—C645—C646—C6411.8 (7)
O22—Si22—C251—C25211.6 (3)O62—Si62—C651—C656171.9 (3)
C261—Si22—C251—C252134.4 (3)C661—Si62—C651—C65666.2 (4)
C241—Si22—C251—C252104.2 (3)C641—Si62—C651—C65654.4 (4)
O22—Si22—C251—C256170.1 (3)O62—Si62—C651—C6526.3 (3)
C261—Si22—C251—C25647.4 (3)C661—Si62—C651—C652115.6 (3)
C241—Si22—C251—C25674.1 (3)C641—Si62—C651—C652123.8 (3)
C256—C251—C252—C2530.5 (5)C656—C651—C652—C6530.7 (6)
Si22—C251—C252—C253177.9 (3)Si62—C651—C652—C653177.6 (3)
C251—C252—C253—C2540.6 (6)C651—C652—C653—C6540.1 (6)
C252—C253—C254—C2550.5 (6)C652—C653—C654—C6550.6 (6)
C253—C254—C255—C2560.3 (6)C653—C654—C655—C6560.2 (6)
C254—C255—C256—C2510.3 (6)C654—C655—C656—C6510.6 (6)
C252—C251—C256—C2550.3 (5)C652—C651—C656—C6551.0 (6)
Si22—C251—C256—C255178.0 (3)Si62—C651—C656—C655177.3 (3)
O22—Si22—C261—C26289.6 (3)O62—Si62—C661—C666126.2 (3)
C251—Si22—C261—C26231.3 (4)C651—Si62—C661—C6663.8 (4)
C241—Si22—C261—C262152.9 (3)C641—Si62—C661—C666115.0 (3)
O22—Si22—C261—C26685.3 (3)O62—Si62—C661—C66251.8 (3)
C251—Si22—C261—C266153.7 (3)C651—Si62—C661—C662174.2 (3)
C241—Si22—C261—C26632.1 (4)C641—Si62—C661—C66267.0 (3)
C266—C261—C262—C2630.3 (6)C666—C661—C662—C6633.6 (5)
Si22—C261—C262—C263174.8 (3)Si62—C661—C662—C663178.3 (3)
C261—C262—C263—C2641.2 (6)C661—C662—C663—C6642.8 (6)
C262—C263—C264—C2651.5 (6)C662—C663—C664—C6650.2 (6)
C263—C264—C265—C2661.0 (7)C663—C664—C665—C6662.3 (7)
C264—C265—C266—C2610.1 (7)C662—C661—C666—C6651.4 (6)
C262—C261—C266—C2650.3 (6)Si62—C661—C666—C665179.5 (3)
Si22—C261—C266—C265175.5 (3)C664—C665—C666—C6611.5 (6)
C36—N31—C32—C330.7 (6)C76—N71—C72—C730.4 (6)
N31—C32—C33—C340.6 (6)N71—C72—C73—C741.2 (6)
C32—C33—C34—C351.1 (6)C72—C73—C74—C751.7 (6)
C32—C33—C34—C44178.1 (3)C72—C73—C74—C84177.1 (3)
C33—C34—C35—C360.4 (6)C73—C74—C75—C760.8 (6)
C44—C34—C35—C36178.8 (4)C84—C74—C75—C76178.1 (4)
C32—N31—C36—C351.5 (6)C72—N71—C76—C751.4 (6)
C34—C35—C36—N310.9 (6)C74—C75—C76—N710.8 (7)
C46—N41—C42—C430.2 (6)C86—N81—C82—C831.0 (6)
N41—C42—C43—C440.8 (6)N81—C82—C83—C841.0 (6)
C42—C43—C44—C451.3 (6)C82—C83—C84—C852.4 (6)
C42—C43—C44—C34179.3 (3)C82—C83—C84—C74177.0 (3)
C33—C34—C44—C4529.4 (6)C75—C74—C84—C85143.7 (4)
C35—C34—C44—C45151.4 (4)C73—C74—C84—C8535.2 (5)
C33—C34—C44—C43150.0 (4)C75—C74—C84—C8335.6 (6)
C35—C34—C44—C4329.2 (6)C73—C74—C84—C83145.5 (4)
C43—C44—C45—C460.7 (6)C83—C84—C85—C861.8 (6)
C34—C44—C45—C46179.9 (4)C74—C84—C85—C86177.5 (3)
C42—N41—C46—C450.8 (6)C82—N81—C86—C851.6 (6)
C44—C45—C46—N410.4 (7)C84—C85—C86—N810.2 (6)
O31—Si31—C311—C31660.0 (3)O71—Si71—C711—C71657.2 (3)
C321—Si31—C311—C31661.9 (3)C731—Si71—C711—C716176.0 (3)
C331—Si31—C311—C316177.5 (3)C721—Si71—C711—C71664.1 (3)
O31—Si31—C311—C312118.8 (3)O71—Si71—C711—C712124.8 (3)
C321—Si31—C311—C312119.3 (3)C731—Si71—C711—C7126.0 (3)
C331—Si31—C311—C3121.4 (3)C721—Si71—C711—C712114.0 (3)
C316—C311—C312—C3130.2 (5)C716—C711—C712—C7130.4 (5)
Si31—C311—C312—C313179.1 (3)Si71—C711—C712—C713178.5 (3)
C311—C312—C313—C3140.2 (5)C711—C712—C713—C7140.3 (6)
C312—C313—C314—C3150.4 (6)C712—C713—C714—C7150.6 (6)
C313—C314—C315—C3160.6 (6)C713—C714—C715—C7161.1 (6)
C314—C315—C316—C3110.5 (6)C714—C715—C716—C7111.2 (6)
C312—C311—C316—C3150.3 (5)C712—C711—C716—C7150.8 (5)
Si31—C311—C316—C315179.2 (3)Si71—C711—C716—C715178.9 (3)
O31—Si31—C321—C32248.1 (3)O71—Si71—C721—C726136.7 (3)
C311—Si31—C321—C322166.8 (3)C731—Si71—C721—C726102.7 (3)
C331—Si31—C321—C32271.8 (3)C711—Si71—C721—C72617.9 (4)
O31—Si31—C321—C326136.4 (3)O71—Si71—C721—C72246.8 (3)
C311—Si31—C321—C32617.7 (4)C731—Si71—C721—C72273.9 (3)
C331—Si31—C321—C326103.7 (3)C711—Si71—C721—C722165.6 (3)
C326—C321—C322—C3230.0 (5)C726—C721—C722—C7230.2 (5)
Si31—C321—C322—C323175.7 (3)Si71—C721—C722—C723176.5 (3)
C321—C322—C323—C3240.6 (6)C721—C722—C723—C7241.2 (6)
C322—C323—C324—C3251.8 (7)C722—C723—C724—C7252.2 (6)
C323—C324—C325—C3262.3 (6)C723—C724—C725—C7261.8 (6)
C324—C325—C326—C3211.6 (6)C724—C725—C726—C7210.3 (6)
C322—C321—C326—C3250.4 (5)C722—C721—C726—C7250.7 (5)
Si31—C321—C326—C325176.1 (3)Si71—C721—C726—C725176.0 (3)
O31—Si31—C331—C33636.1 (3)O71—Si71—C731—C736144.2 (3)
C321—Si31—C331—C336158.6 (3)C721—Si71—C731—C73621.9 (3)
C311—Si31—C331—C33680.8 (3)C711—Si71—C731—C73697.9 (3)
O31—Si31—C331—C332143.6 (3)O71—Si71—C731—C73236.1 (3)
C321—Si31—C331—C33221.1 (3)C721—Si71—C731—C732158.3 (3)
C311—Si31—C331—C33299.5 (3)C711—Si71—C731—C73281.9 (3)
C336—C331—C332—C3330.6 (5)C736—C731—C732—C7330.7 (5)
Si31—C331—C332—C333179.6 (3)Si71—C731—C732—C733179.1 (3)
C331—C332—C333—C3341.4 (5)C731—C732—C733—C7341.2 (6)
C332—C333—C334—C3351.5 (5)C732—C733—C734—C7351.6 (6)
C333—C334—C335—C3360.7 (5)C733—C734—C735—C7361.6 (6)
C334—C335—C336—C3310.1 (5)C734—C735—C736—C7311.2 (5)
C332—C331—C336—C3350.2 (5)C732—C731—C736—C7350.7 (5)
Si31—C331—C336—C335179.6 (3)Si71—C731—C736—C735179.1 (3)
O32—Si32—C341—C342113.2 (4)O72—Si72—C741—C742125.4 (3)
C351—Si32—C341—C3427.5 (4)C751—Si72—C741—C7425.4 (4)
C361—Si32—C341—C342128.2 (4)C761—Si72—C741—C742114.0 (3)
O32—Si32—C341—C34669.1 (4)O72—Si72—C741—C74656.0 (4)
C351—Si32—C341—C346170.3 (3)C751—Si72—C741—C746176.0 (3)
C361—Si32—C341—C34649.6 (4)C761—Si72—C741—C74664.7 (4)
C346—C341—C342—C3431.7 (7)C746—C741—C742—C7430.8 (6)
Si32—C341—C342—C343179.6 (4)Si72—C741—C742—C743179.5 (3)
C341—C342—C343—C3440.8 (8)C741—C742—C743—C7441.2 (7)
C342—C343—C344—C3450.0 (8)C742—C743—C744—C7451.2 (8)
C343—C344—C345—C3460.1 (8)C743—C744—C745—C7460.9 (7)
C344—C345—C346—C3411.1 (8)C744—C745—C746—C7410.6 (7)
C342—C341—C346—C3451.9 (7)C742—C741—C746—C7450.5 (6)
Si32—C341—C346—C345179.8 (4)Si72—C741—C746—C745179.2 (3)
O32—Si32—C351—C35259.1 (3)O72—Si72—C751—C756171.8 (3)
C341—Si32—C351—C35259.2 (3)C741—Si72—C751—C75670.9 (3)
C361—Si32—C351—C352178.1 (3)C761—Si72—C751—C75649.3 (3)
O32—Si32—C351—C356121.0 (3)O72—Si72—C751—C75211.2 (3)
C341—Si32—C351—C356120.7 (3)C741—Si72—C751—C752106.1 (3)
C361—Si32—C351—C3561.8 (4)C761—Si72—C751—C752133.7 (3)
C356—C351—C352—C3531.7 (6)C756—C751—C752—C7530.8 (6)
Si32—C351—C352—C353178.2 (3)Si72—C751—C752—C753176.3 (3)
C351—C352—C353—C3541.1 (6)C751—C752—C753—C7540.3 (7)
C352—C353—C354—C3551.0 (7)C752—C753—C754—C7550.7 (7)
C353—C354—C355—C3562.4 (7)C753—C754—C755—C7560.2 (6)
C354—C355—C356—C3511.8 (6)C754—C755—C756—C7511.4 (6)
C352—C351—C356—C3550.2 (6)C752—C751—C756—C7551.7 (5)
Si32—C351—C356—C355179.6 (3)Si72—C751—C756—C755175.4 (3)
O32—Si32—C361—C366175.8 (3)O72—Si72—C761—C76291.5 (3)
C341—Si32—C361—C36659.3 (3)C751—Si72—C761—C76231.1 (4)
C351—Si32—C361—C36661.1 (3)C741—Si72—C761—C762150.3 (3)
O32—Si32—C361—C3620.8 (3)O72—Si72—C761—C76687.1 (3)
C341—Si32—C361—C362117.3 (3)C751—Si72—C761—C766150.2 (3)
C351—Si32—C361—C362122.2 (3)C741—Si72—C761—C76631.1 (4)
C366—C361—C362—C3631.3 (6)C766—C761—C762—C7631.8 (6)
Si32—C361—C362—C363175.5 (3)Si72—C761—C762—C763176.9 (3)
C361—C362—C363—C3642.0 (6)C761—C762—C763—C7641.6 (6)
C362—C363—C364—C3651.2 (7)C762—C763—C764—C7650.9 (6)
C363—C364—C365—C3660.1 (7)C763—C764—C765—C7660.6 (6)
C364—C365—C366—C3610.7 (6)C764—C765—C766—C7611.0 (6)
C362—C361—C366—C3650.0 (6)C762—C761—C766—C7651.6 (6)
Si32—C361—C366—C365176.8 (3)Si72—C761—C766—C765177.1 (3)
O41—Si41—C411—C41658.3 (3)O81—Si81—C811—C81657.8 (3)
C431—Si41—C411—C416176.3 (3)C821—Si81—C811—C816175.9 (3)
C421—Si41—C411—C41662.6 (3)C831—Si81—C811—C81663.6 (3)
O41—Si41—C411—C412120.8 (3)O81—Si81—C811—C812120.4 (3)
C431—Si41—C411—C4122.7 (3)C821—Si81—C811—C8122.3 (3)
C421—Si41—C411—C412118.3 (3)C831—Si81—C811—C812118.2 (3)
C416—C411—C412—C4130.4 (5)C816—C811—C812—C8131.0 (5)
Si41—C411—C412—C413179.5 (3)Si81—C811—C812—C813179.3 (3)
C411—C412—C413—C4140.6 (6)C811—C812—C813—C8141.2 (5)
C412—C413—C414—C4150.8 (6)C812—C813—C814—C8150.6 (6)
C413—C414—C415—C4160.9 (6)C813—C814—C815—C8160.3 (6)
C414—C415—C416—C4110.7 (6)C814—C815—C816—C8110.5 (6)
C412—C411—C416—C4150.5 (5)C812—C811—C816—C8150.1 (5)
Si41—C411—C416—C415179.6 (3)Si81—C811—C816—C815178.4 (3)
O41—Si41—C421—C426139.2 (3)O81—Si81—C821—C826139.4 (3)
C431—Si41—C421—C42699.9 (3)C831—Si81—C821—C82617.0 (3)
C411—Si41—C421—C42621.6 (4)C811—Si81—C821—C826104.6 (3)
O41—Si41—C421—C42244.7 (4)O81—Si81—C821—C82241.1 (3)
C431—Si41—C421—C42276.2 (3)C831—Si81—C821—C822163.5 (3)
C411—Si41—C421—C422162.2 (3)C811—Si81—C821—C82274.9 (3)
C426—C421—C422—C4231.6 (6)C826—C821—C822—C8230.6 (5)
Si41—C421—C422—C423174.7 (3)Si81—C821—C822—C823179.9 (3)
C421—C422—C423—C4240.6 (6)C821—C822—C823—C8241.1 (5)
C422—C423—C424—C4251.3 (7)C822—C823—C824—C8250.2 (5)
C423—C424—C425—C4262.0 (7)C823—C824—C825—C8261.2 (5)
C424—C425—C426—C4211.0 (6)C824—C825—C826—C8211.7 (5)
C422—C421—C426—C4250.8 (6)C822—C821—C826—C8250.8 (5)
Si41—C421—C426—C425175.5 (3)Si81—C821—C826—C825178.7 (3)
O41—Si41—C431—C436142.0 (3)O81—Si81—C831—C836132.5 (3)
C421—Si41—C431—C43619.1 (3)C821—Si81—C831—C836106.6 (3)
C411—Si41—C431—C436101.3 (3)C811—Si81—C831—C83614.7 (3)
O41—Si41—C431—C43236.8 (3)O81—Si81—C831—C83250.6 (3)
C421—Si41—C431—C432159.7 (3)C821—Si81—C831—C83270.3 (3)
C411—Si41—C431—C43280.0 (3)C811—Si81—C831—C832168.3 (3)
C436—C431—C432—C4330.6 (5)C836—C831—C832—C8331.2 (5)
Si41—C431—C432—C433179.4 (3)Si81—C831—C832—C833175.9 (3)
C431—C432—C433—C4340.9 (5)C831—C832—C833—C8340.1 (6)
C432—C433—C434—C4351.2 (5)C832—C833—C834—C8351.8 (6)
C433—C434—C435—C4361.0 (5)C833—C834—C835—C8362.4 (6)
C434—C435—C436—C4310.7 (5)C834—C835—C836—C8311.1 (6)
C432—C431—C436—C4350.4 (5)C832—C831—C836—C8350.6 (5)
Si41—C431—C436—C435179.2 (3)Si81—C831—C836—C835176.3 (3)
O42—Si42—C441—C442173.2 (3)O82—Si82—C841—C842174.3 (3)
C461—Si42—C441—C44268.3 (4)C861—Si82—C841—C84263.6 (4)
C451—Si42—C441—C44253.2 (4)C851—Si82—C841—C84257.0 (4)
O42—Si42—C441—C4464.6 (3)O82—Si82—C841—C8462.6 (3)
C461—Si42—C441—C446113.8 (3)C861—Si82—C841—C846119.5 (3)
C451—Si42—C441—C446124.6 (3)C851—Si82—C841—C846119.9 (3)
C446—C441—C442—C4431.2 (6)C846—C841—C842—C8431.9 (6)
Si42—C441—C442—C443179.1 (3)Si82—C841—C842—C843178.9 (3)
C441—C442—C443—C4440.1 (7)C841—C842—C843—C8442.1 (7)
C442—C443—C444—C4451.0 (7)C842—C843—C844—C8451.4 (7)
C443—C444—C445—C4460.9 (6)C843—C844—C845—C8460.6 (6)
C444—C445—C446—C4410.3 (6)C842—C841—C846—C8451.1 (6)
C442—C441—C446—C4451.3 (6)Si82—C841—C846—C845178.2 (3)
Si42—C441—C446—C445179.2 (3)C844—C845—C846—C8410.4 (6)
O42—Si42—C451—C456104.6 (3)O82—Si82—C851—C856179.8 (3)
C461—Si42—C451—C45617.2 (4)C841—Si82—C851—C85664.7 (4)
C441—Si42—C451—C456138.9 (3)C861—Si82—C851—C85657.5 (3)
O42—Si42—C451—C45272.9 (3)O82—Si82—C851—C8522.7 (3)
C461—Si42—C451—C452165.2 (3)C841—Si82—C851—C852112.8 (3)
C441—Si42—C451—C45243.5 (3)C861—Si82—C851—C852125.0 (3)
C456—C451—C452—C4530.4 (6)C856—C851—C852—C8530.0 (5)
Si42—C451—C452—C453177.3 (3)Si82—C851—C852—C853177.7 (3)
C451—C452—C453—C4541.4 (6)C851—C852—C853—C8540.7 (6)
C452—C453—C454—C4551.6 (7)C852—C853—C854—C8550.9 (6)
C453—C454—C455—C4560.9 (7)C853—C854—C855—C8560.4 (6)
C452—C451—C456—C4550.3 (6)C854—C855—C856—C8510.3 (6)
Si42—C451—C456—C455178.0 (3)C852—C851—C856—C8550.5 (6)
C454—C455—C456—C4510.1 (6)Si82—C851—C856—C855177.1 (3)
O42—Si42—C461—C466177.2 (3)O82—Si82—C861—C86282.8 (3)
C441—Si42—C461—C46666.6 (3)C841—Si82—C861—C862158.7 (3)
C451—Si42—C461—C46654.1 (3)C851—Si82—C861—C86237.5 (4)
O42—Si42—C461—C4624.7 (3)O82—Si82—C861—C86693.7 (3)
C441—Si42—C461—C462111.4 (3)C841—Si82—C861—C86624.8 (4)
C451—Si42—C461—C462127.8 (3)C851—Si82—C861—C866146.0 (3)
C466—C461—C462—C4631.3 (5)C866—C861—C862—C8632.1 (6)
Si42—C461—C462—C463176.9 (3)Si82—C861—C862—C863174.6 (3)
C461—C462—C463—C4640.5 (6)C861—C862—C863—C8642.0 (6)
C462—C463—C464—C4650.3 (6)C862—C863—C864—C8650.4 (6)
C463—C464—C465—C4660.3 (6)C863—C864—C865—C8661.1 (6)
C464—C465—C466—C4610.5 (6)C864—C865—C866—C8610.9 (6)
C462—C461—C466—C4651.3 (5)C862—C861—C866—C8650.6 (5)
Si42—C461—C466—C465176.8 (3)Si82—C861—C866—C865176.0 (3)
Hydrogen-bond geometry (Å, º) top
Cg4 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···AD—HH···AD···AD—H···A
O11—H11···N110.841.932.725 (5)159
O12—H12···O110.841.882.699 (3)165
O21—H21···N210.841.912.708 (5)158
O22—H22···O210.841.882.707 (3)169
O31—H31···N310.841.902.708 (4)160
O32—H32···O310.841.952.749 (3)158
O41—H41···N410.841.912.709 (5)160
O42—H42···O410.841.882.703 (3)167
O51—H51···N510.841.902.717 (4)164
O52—H52···O510.841.982.796 (3)163
O61—H61···N610.841.882.691 (4)160
O62—H62···O610.841.942.762 (3)166
O71—H71···N710.841.912.727 (4)162
O72—H72···O710.841.942.740 (3)157
O81—H81···N810.841.882.683 (4)158
O82—H82···O810.841.892.702 (3)161
C35—H35···Cg60.952.653.480 (4)144
C65—H65···Cg480.952.603.406 (4)143
C83—H83···Cg290.952.953.838 (5)156
C165—H165···Cg220.952.953.725 (5)140
C424—H424···Cg310.952.793.573 (5)140
C453—H453···Cg40.952.713.624 (5)162
C534—H534···Cg130.952.763.565 (4)143
C633—H633···Cg470.953.003.763 (4)139
C15—H15···Cg12i0.952.603.606 (4)144
C85—H85···Cg42ii0.952.613.426 (4)145
C134—H134···Cg37iii0.952.853.615 (4)138
C224—H224···Cg25iv0.952.723.513 (4)142
C265—H265···Cg10i0.952.793.629 (5)148
Symmetry codes: (i) x+2, y, z; (ii) x, y+2, z+1; (iii) x+1, y1, z; (iv) x+1, y+1, z.

Experimental details

Crystal data
Chemical formula4C18H16OSi·C10H8N2
Mr1261.78
Crystal system, space groupTriclinic, 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)
V3)13671 (5)
Z8
Radiation typeMo Kα
µ (mm1)0.14
Crystal size (mm)0.32 × 0.28 × 0.20
Data collection
DiffractometerNonius KappaCCD area-detector
diffractometer
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
121655, 48136, 17531
Rint0.083
(sin θ/λ)max1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.063, 0.188, 0.92
No. of reflections48136
No. of parameters3329
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.42, 0.33

Computer programs: COLLECT (Nonius, 1998), DIRAX/LSQ (Duisenberg et al., 2000), EVALCCD (Duisenberg et al., 2003), SHELXT (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009).

Selected bond lengths (Å) top
Si11—O111.643 (2)Si51—O511.640 (2)
Si12—O121.633 (2)Si52—O521.638 (2)
Si21—O211.639 (2)Si61—O611.641 (2)
Si22—O221.640 (2)Si62—O621.636 (2)
Si31—O311.644 (2)Si71—O711.639 (2)
Si32—O321.636 (2)Si72—O721.624 (2)
Si41—O411.637 (2)Si81—O811.635 (2)
Si42—O421.635 (2)Si82—O821.632 (2)
Hydrogen-bond geometry (Å, º) top
Cg4 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···AD—HH···AD···AD—H···A
O11—H11···N110.841.932.725 (5)159
O12—H12···O110.841.882.699 (3)165
O21—H21···N210.841.912.708 (5)158
O22—H22···O210.841.882.707 (3)169
O31—H31···N310.841.902.708 (4)160
O32—H32···O310.841.952.749 (3)158
O41—H41···N410.841.912.709 (5)160
O42—H42···O410.841.882.703 (3)167
O51—H51···N510.841.902.717 (4)164
O52—H52···O510.841.982.796 (3)163
O61—H61···N610.841.882.691 (4)160
O62—H62···O610.841.942.762 (3)166
O71—H71···N710.841.912.727 (4)162
O72—H72···O710.841.942.740 (3)157
O81—H81···N810.841.882.683 (4)158
O82—H82···O810.841.892.702 (3)161
C35—H35···Cg60.952.653.480 (4)144
C65—H65···Cg480.952.603.406 (4)143
C83—H83···Cg290.952.953.838 (5)156
C165—H165···Cg220.952.953.725 (5)140
C424—H424···Cg310.952.793.573 (5)140
C453—H453···Cg40.952.713.624 (5)162
C534—H534···Cg130.952.763.565 (4)143
C633—H633···Cg470.953.003.763 (4)139
C15—H15···Cg12i0.952.603.606 (4)144
C85—H85···Cg42ii0.952.613.426 (4)145
C134—H134···Cg37iii0.952.853.615 (4)138
C224—H224···Cg25iv0.952.723.513 (4)142
C265—H265···Cg10i0.952.793.629 (5)148
Symmetry codes: (i) x+2, y, z; (ii) x, y+2, z+1; (iii) x+1, y1, z; (iv) x+1, y+1, z.
 

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