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Crystal structure of (S)-1-O-tert-butyl­di­phenyl­silylglycerol: eight chiral mol­ecules in a triclinic cell

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aDepartamento de Química, Universidade Federal Rural de Pernambuco, 52171-900 Recife, PE, Brazil, bChemistry Department, State University of New York, College at Buffalo, 1300 Elmwood Ave, Buffalo, NY 14222-1095, USA, cDepartment of Chemistry, University of Manitoba, Winnipeg, MB R3T 2N2, Canada, and dDepartamento de Farmácia, Universidade Federal do Rio Grande do Norte, 59010-180, Natal, RN, Brazil
*Correspondence e-mail: nazareay@buffalostate.edu

Edited by M. Zeller, Purdue University, USA (Received 27 June 2018; accepted 24 August 2018; online 31 August 2018)

The asymmetric unit of the title compound {systematic name: 3-[(tert-butyl­diphenyl­sil­yl)­oxy]propane-1,2-diol, C19H26O3Si}, contains eight chiral mol­ecules (Z′ = 8). These mol­ecules are connected via a complex system of hydrogen bonds into an infinite assembly along the [100] axis; hydro­phobic tert-butyl and phenyl groups form an external coating of the assembly. These assemblies are packed by weak inter­molecular inter­actions in a peculiar formation resembling a `header bond' masonry brick wall. Disorder of flexible fragments increases with temperature but the same crystal structure exists from 120 to 220 K (and most probably to the melting point at 334 K).

1. Chemical context

Glycerol nucleic acids (or glycol nucleic acids, GNA) and flexible nucleic acids (FNA) are two groups of unnatural polymers that have received attention as possible precursors of the present DNA/RNA-based life (Zhang et al., 2010[Zhang, S., Switzer, C. & Chaput, J. C. (2010). Chem. Biodivers. 7, 245-258.]). A common characteristic feature of both GNA and FNA is the presence of an acyclic three-carbon unit containing a stereogenic center, which gives rise to both possible configurations (R) and (S). Some nucleoside derivatives containing an acyclic appendix (instead of a ribose or 2-de­oxy­ribose moiety) are very active anti­viral agents: Acyclo­vir, Adefovir, Ganciclovir, Penciclovir, Tenofovir or Cidofovir. For the latter two compounds, this appendix has three carbon atoms and can be built up from chiral glycerol. Guaifenesin [3-(2-meth­oxy­phen­oxy)propane-1,2-diol], a common expectorant medication, is another example of a substituted chiral glycerol. A simple and stereospecific method to obtain 1-O-substituted glycerols with a predetermined configuration based on 5-O-substituted D- and L-arabinose was realized (Doboszewski & Herdewijn, 2011[Doboszewski, B. & Herdewijn, P. (2011). Tetrahedron Lett. 52, 3853-3855.]) and further expanded by application of 6-O-substituted D-gluco­pyran­ose and D-galacto­pyran­ose as presented in this paper.

[Scheme 1]

A scattered 1-O-substituted glycerol, (S)-1-O-tert-butyl­diphenyl­silylglycerol, the title compound of this paper, together with its enanti­omer, has been used for the research in the field of glycerol nucleic acids (Doboszewski et al., 2013[Doboszewski, B., Groaz, E. & Herdewijn, P. (2013). Eur. J. Org. Chem. pp. 4804-4815.]), in the field of iso-glycerol nucleic acids (Kim et al., 2014[Kim, K., Punna, V., Karri, P. & Krishnamurthy, R. (2014). Beilstein J. Org. Chem. 10, 2131-2138.]), and to obtain the derivatives displaying β-adrenergic activity (Leftheris & Goodman, 1990[Leftheris, K. & Goodman, M. (1990). J. Med. Chem. 33, 216-223.]). Here we report the X-ray structure of (S)-1-O-tert-butyl­diphenyl­silylglycerol obtained from 5-O-tert-butyl­diphenyl­silyl-D-gluco­pyran­ose (Tsutsui et al. 2014[Tsutsui, N., Tanabe, G., Gotoh, G., Morita, N., Nomura, N., Kita, A., Sugiura, R. & Muraoka, O. (2014). Bioorg. Med. Chem. 22, 945-959.]) or 5-O-tert-butyl­diphenyl­silyl-D-galacto­pyran­ose (Doboszewski & Herdewijn, 2012[Doboszewski, B. & Herdewijn, P. (2012). Tetrahedron Lett. 53, 2253-2256.]).

2. Structural commentary

The initial crystal structure determination had been performed at 220 K and revealed a complex chiral triclinic structure with Z = 8 and multiple disordered fragments. Similar structures often have an inappropriate space-group designation (Marsh, 1999[Marsh, R. E. (1999). Acta Cryst. B55, 931-936.], 2005[Marsh, R. E. (2005). Acta Cryst. B61, 359.]). There is also the possibility of multiple polymorphs existing at different temperatures (Desiraju, 2007[Desiraju, G. R. (2007). CrystEngComm, 9, 91-92.]). To reduce the possibility of an erroneous determination of unit-cell parameters or overlooked higher symmetry and to look at this structure at lower temperatures, the experiment was repeated at 123 K and at 173 K using different diffractometer types. Preliminary, low-quality data were also obtained at 220 K (full data not included here). The results were consistent for all three measurements.

Data obtained for 123 K (data set 1) show the lowest degree of disorder and a lower uncertainty of all parameters of the crystal structure; further discussion thus deals mainly with this dataset.

There are eight independent mol­ecules of the title compound in a unit cell in space group P1 (Figs. 1[link]–8[link][link][link][link][link][link][link]). Both the bond distances and angles of all moieties are unexceptional and consistent with standard values. As a result of the relatively long Si—C bond, there is little hindrance for rotation of the phenyl and tert-butyl groups in the tert-butyl­diphenyl­silyl fragments. This results in higher vibrational ellipsoids for the methyl groups and for some of the phenyl groups; in mol­ecule 7, there are two visibly disordered phenyl rings (Fig. 7[link]). Flexible glycerol fragments can occupy different positions. In two cases, this disorder was substantial and the fragments were refined as disordered (Figs. 6[link] and 8[link]). Disorder of all groups visibly increases with temperature: for example, the occupancy of the minor component of the glycerol moiety in mol­ecule 8 is 0.12 at 123 K, 0.29 at 173 K and 0.37 at 220 K; for mol­ecule 6 it is 0.22 at 123 K, 0.36 at 173 K and 0.46 at 220 K. Several tert-butyl and phenyl groups are also becoming disordered at 220 K.

[Figure 1]
Figure 1
Numbering scheme for mol­ecule 1 of the title compound (50% probability displacement ellipsoids). The disordered H atom (occupancy 0.22 at 123 K) is shown in yellow.
[Figure 2]
Figure 2
Numbering scheme for mol­ecule 2 of the title compound (50% probability displacement ellipsoids).
[Figure 3]
Figure 3
Numbering scheme for mol­ecule 3 of the title compound (50% probability displacement ellipsoids).
[Figure 4]
Figure 4
Numbering scheme for mol­ecule 4 of the title compound (50% probability displacement ellipsoids).
[Figure 5]
Figure 5
Numbering scheme for mol­ecule 5 of the title compound (50% probability displacement ellipsoids).
[Figure 6]
Figure 6
Numbering scheme for mol­ecule 6 of the title compound (50% probability displacement ellipsoids). The second glycerol chain (occupancy 0.22 at 123 K) is shown in green.
[Figure 7]
Figure 7
Numbering scheme for mol­ecule 7 of the title compound (50% probability displacement ellipsoids).
[Figure 8]
Figure 8
Numbering scheme for mol­ecule 8 of the title compound (50% probability displacement ellipsoids). The second glycerol chain (occupancy 0.13 at 123 K) is shown in green.

The eight mol­ecules form an assembly with the hydro­phobic phenyl and butyl groups making an external `coat' and the hydro­philic chiral glycerol moieties forming the inner core of the unit cell (Fig. 9[link]). There is visible pseudosymmetry [see Zorky (1996[Zorky, P. M. (1996). J. Mol. Struct. 374, 9-28.]) for the definition and discussion of this phenomenon] in this assembly. The triclinic system allows only an inversion centre as a symmetry element; however, it is prohibited by chirality in this case. Nevertheless, when the chiral glycerol groups are excluded from consideration, the whole structure becomes close to centrosymmetric: an overlay of two paired mol­ecules is shown in Fig. 10[link]. An attempt to overlay all tert-butyl­diphenyl­silyl moieties (Fig. 11[link]) reveals a relatively good fit for the tert-butyl groups and one of the phenyl groups; inter­estingly, almost free rotation is observed for the second phenyl group.

[Figure 9]
Figure 9
View of the unit-cell contents: the hydro­philic fragments are pointing inwards and the hydro­phobic substituents form an outer `coat'.
[Figure 10]
Figure 10
Overlay of two mol­ecules 2 and 3 after inversion of fragment 3.
[Figure 11]
Figure 11
Overlay of the tert-butyl­diphenyl­silanyl fragments. Colour key: 1 – black, 2 – light green, 3 – red, 4 – grey, 5 – purple, 6 – green, 7 – blue, 8 – orange.

3. Supra­molecular features

Each of the eight mol­ecules has two hydroxyl groups; each of them can be both a donor and an acceptor of a strong O—H⋯O hydrogen bond (Gilli & Gilli, 2013[Gilli, G. & Gilli, P. (2013). The Nature of the Hydrogen Bond. Oxford University Press.]). Indeed, fifteen such bonds are observed (Tables 1[link] and 2[link], Fig. 12[link]). One weaker hydrogen bond (O14—H14G⋯O13) connects a hydroxyl group to a neighbouring ether oxygen atom. The whole system is additionally stabilized by weaker C—H⋯O inter­actions (two of them are shown in Tables 1 and 2[link][link]). The hydroxyl groups of the disordered fragments mostly follow the same direction of hydrogen bonding. The independent mol­ecules are bound by this complex system of hydrogen bonds, forming an infinite assembly (a `beam') along the [100] axis (analogous to a reinforced concrete beam in construction, with hydrogen bonding serving as the reinforcement, see Fig. 13[link]). These beams have an almost rectangular cross-section (Figs. 9[link] and 14[link]). They are packed in layers parallel to the (001) plane by weak inter­molecular inter­actions with no hydrogen bonds or stacking. These layers are assembled in a peculiar fashion, resembling a `header bond' brick wall in masonry (Fig. 14[link]). An ideal `brick wall' tiling belongs to the rectangular plane symmetry group c2mm (No. 9; see Hahn, 2006[Hahn, T. (2006). The 17 plane groups (two-dimensional space groups). In: International Tables for Crystallography Volume A: Space-group Symmetry, edited by T. Hahn. Dordrecht: Springer.]). In our case, it is distorted to an oblique p1. There are no strong contacts between the layers; more careful examination even shows some small voids between them. However, again following the masonry analogy, such packing should be relatively stable simply for mechanical reasons (similar to a `dry wall' with no mortar). The resulting three-dimensional crystal is stable despite multiple disorder inside the crystal cell.

Table 1
Hydrogen-bond geometry (Å, °) at 123 K[link]

D—H⋯A D—H H⋯A DA D—H⋯A
O2—H2⋯O18 0.84 2.02 2.840 (3) 166
O2—H2⋯O218 0.84 2.06 2.796 (9) 146
O3—H3A⋯O23 0.84 1.93 2.757 (3) 167
O5—H5A⋯O9 0.84 1.82 2.659 (3) 174
O6—H6A⋯O14i 0.84 1.87 2.701 (3) 168
O8—H8⋯O6 0.84 2.06 2.812 (3) 149
O9—H9⋯O24 0.84 2.14 2.835 (5) 140
O11—H11⋯O6 0.84 1.95 2.787 (3) 177
O12—H12G⋯O24 0.84 2.08 2.867 (4) 155
O14—H14G⋯O13 0.84 2.42 2.838 (2) 111
O15—H15H⋯O21ii 0.84 1.85 2.679 (3) 169
O17—H17⋯O12 0.84 1.86 2.639 (3) 154
O18—H18⋯O15 0.84 1.90 2.722 (3) 164
O218—H218⋯O15 0.84 1.80 2.630 (10) 171
O20—H20⋯O5 0.84 1.99 2.785 (3) 157
O21—H21⋯O8 0.84 1.89 2.731 (3) 175
O23—H23⋯O17 0.84 1.86 2.689 (3) 171
O24—H24⋯O2 0.84 1.92 2.727 (5) 161
C119—H11G⋯O3 0.99 2.45 3.283 (4) 141
C138—H138⋯O3i 1.00 2.50 3.314 (3) 138
Symmetry codes: (i) x-1, y, z; (ii) x+1, y, z.

Table 2
Hydrogen-bond geometry (Å, °) at 173 K[link]

D—H⋯A D—H H⋯A DA D—H⋯A
O2—H2⋯O18 0.84 2.03 2.841 (4) 163
O2—H2⋯O218 0.84 2.11 2.828 (7) 143
O3—H3A⋯O23 0.84 1.93 2.752 (4) 165
O5—H5A⋯O9 0.84 1.81 2.651 (4) 176
O6—H6A⋯O14i 0.84 1.90 2.707 (3) 161
O8—H8⋯O6 0.84 2.06 2.814 (3) 149
O9—H9⋯O24 0.84 2.06 2.84 (2) 154
O11—H11⋯O6 0.84 1.95 2.782 (4) 174
O12—H12G⋯O24 0.84 2.33 3.00 (2) 137
O14—H14G⋯O13 0.84 2.44 2.839 (3) 110
O15—H15H⋯O21ii 0.84 1.85 2.676 (3) 169
O17—H17⋯O12 0.84 1.83 2.615 (4) 156
O18—H18⋯O15 0.84 1.93 2.745 (4) 164
C119—H11G⋯O3 0.99 2.39 3.222 (7) 141
O218—H218⋯O15 0.84 1.76 2.599 (8) 176
O20—H20⋯O5 0.84 2.00 2.794 (4) 157
O21—H21⋯O8 0.84 1.89 2.727 (4) 174
C138—H138⋯O3i 1.00 2.50 3.320 (5) 139
O23—H23⋯O17 0.84 1.87 2.697 (5) 169
O24—H24⋯O2 0.84 1.96 2.78 (2) 163
Symmetry codes: (i) x-1, y, z; (ii) x+1, y, z.
[Figure 12]
Figure 12
Sequence of O—H⋯O hydrogen bonds (dashed lines) connecting glycerol moieties. View along the [010] axis. Symmetry codes: (1) x + 1, y, z; (2) x − 1, y, z. Silanol oxygen atoms are pink.
[Figure 13]
Figure 13
Packing diagram: view along the [010] axis.
[Figure 14]
Figure 14
Packing diagram: view along the [100] axis. The `header bond' brick wall motif is highlighted.

The self-assembly of the relatively simple title mol­ecule into a complex infinite entity can serve as an illustration of the feasibility of glycerol-based assemblies in biochemical systems.

4. Database survey

There are 55 structures of substituted glycerol compounds deposited in the Cambridge Structural Database (CSD Version 5.39; Groom et al., 2016[Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171-179.]). Of these structures, two are glycerolphosphates; all others are organic compounds with a carbon atom connected to the terminal oxygen of the glycerol. Therefore, the current structure is the first silyl derivative of glycerol and the first non-carbon substituent neutral organic compound of that type. Two of the substituted glycerol structures [refcodes OKOXIW (Bredikhin et al. (2010[Bredikhin, A. A., Litvinov, I. A., Krivolapov, D. B., Fattahov, B. R., Gubaidullin, A. T., Akhatova, F. S. & Bredikhina, Z. A. (2010). J. Mol. Struct. 981, 163-172.]) and WASHIJ (Bredikhin et al. (2008[Bredikhin, A. A., Bredikhina, Z. A., Novikova, V. G., Pashagin, A. V., Zakharychev, D. V. & Gubaidullin, A. T. (2008). Chirality, 20, 1092-1103.])] report the space group P1 and high Z′ (8 and 4, respectively). However, analysis of the corresponding CIF files using the ADDSYM procedures of PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]) suggests much higher symmetry and a smaller Z′: for OKOXIW the space group is I2 and Z′ = 4; for WASHIJ it is Iba2 and Z′ = 1. These examples demonstrate importance of additional caution while working with high Z′ numbers (Marsh, 1999[Marsh, R. E. (1999). Acta Cryst. B55, 931-936.]). Most of these substituted glycerols are chiral compounds. Spontaneous resolution of such compounds (guaifenesin and several similar mol­ecules) was investigated by Bredikhin et al. (2009[Bredikhin, A. A., Gubaidullin, A. T., Bredikhina, Z. A., Krivolapov, D. B., Pashagin, A. V. & Litvinov, I. A. (2009). J. Mol. Struct. 920, 377-382.]). Curiously, glycerol itself spontaneously crystallizes (Kusukawa et al., 2013[Kusukawa, T., Niwa, G., Sasaki, T., Oosawa, R., Himeno, W. & Kato, M. (2013). Bull. Chem. Soc. Jpn, 86, 351-353.]) in a chiral space group, P212121.

The exact number of all known structures that crystallize in space group P1 with Z = 8 is ambiguous. Structures with large Z′ have been reviewed in detail by Steed & Steed (2015[Steed, K. M. & Steed, J. W. (2015). Chem. Rev. 115, 2895-2933.]) and Brock (2016[Brock, C. P. (2016). Acta Cryst. B72, 807-821.]); databases of high-Z′ structures were created based on CSD data. A direct search of the CSD (CSD Version 5.39; Groom et al., 2016[Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171-179.]) yields 41 entries for P1, Z = 8. However, some of them are obvious typographical errors and several are unambiguously convertible to higher symmetry and consequently lower Z′. Most of the remaining (around 30) unambiguous structures are pseudocentrosymmetric, with an 80–95% fit for an exact centrosymmetric structure. Nevertheless, for a triclinic structure, the chirality of the mol­ecules serves as a solid proof of space group P1, similar to our structure.

There are numerous structures of silyl-substituted mol­ecules similar to the title compound (e.g. there are 3874 structures with a di­phenyl­silicon moiety and 475 tert-butyl­diphenyl­silyl compounds). Of these, eight are compounds with high Z′, five of which are chiral. The triclinic centrosymmetric structure of tert-butyl­diphenyl­silanol (Habtemariam et al., 2015[Habtemariam, A., Oswald, I. & Sadler, P. (2015). Private communication (refcode CCDC 1408106. CCDC, Cambridge, England.]) shows Z = 8 (Z′ = 4); four independent mol­ecules form a pseudo­tetra­gonal motif around four hydrogen bonds connecting the silanol groups in a fashion that remotely resembles the current structure. It was suggested by Prince et al. (2002[Prince, P. D., McGrady, G. S. & Steed, J. W. (2002). New J. Chem. 26, 457-461.]) that weak inter­actions induce asymmetry in the crystal structures of triaryl derivatives of group 14 elements (Si, Ge, Sn), resulting in an abnormally large number of structures with high Z′.

5. Synthesis and crystallization

The title compound was prepared from 5-O-tert-butyl­diphen­yl­silyl-D-gluco­pyran­ose (Tsutsui et al. 2014[Tsutsui, N., Tanabe, G., Gotoh, G., Morita, N., Nomura, N., Kita, A., Sugiura, R. & Muraoka, O. (2014). Bioorg. Med. Chem. 22, 945-959.]) or 5-O-tert-butyl­diphenyl­silyl-D-galacto­pyran­ose (Doboszewski & Herde­wijn, 2012[Doboszewski, B. & Herdewijn, P. (2012). Tetrahedron Lett. 53, 2253-2256.]) using the procedure published before for 5-O-tert-butyl­diphenyl­silyl-D- or -L-arabino­furan­ose (Doboszewski & Herdewijn, 2011[Doboszewski, B. & Herdewijn, P. (2011). Tetrahedron Lett. 52, 3853-3855.]). To a solution of 5-O-tert-butyl­diphenyl­silyl-D-gluco­pyran­ose or 5-O-tert-butyl­diphenyl­silyl-D-galacto­pyran­ose (2.0 g, 5.1 mmol) in 96% ethanol, 20 mL, was added portionwise a solution of NaIO4 (3.8 g, 17.8 mmol) in water (15 mL) over a period of 10 min in a magnetically stirred ice bath. The solution became turbid within a few seconds. After the end of addition, the mixture was left at room temperature for 1.5 h. The white solid was removed by filtration (sintered glass) and the filtrate was cooled in an ice bath. NaBH4 (0.15 g, 4 mmol) was added with manual swirling. After 1h, the reaction mixture was transferred to a separatory funnel and extraction was performed (H2O–CH2Cl2). The organic phase was washed with water, dried (MgSO4) and the solids were removed by filtration. Vacuum evaporation at 303 K furnished a glassy material which was purified by chromatography on silica gel with hexa­ne–ethyl acetate (6:5) to yield the title compound (1.03 g, 61%). Rf 0.48, m.p. 332–334 K (hexa­ne–diethyl ether), αD −5.2 (c 6, dioxane). 1H NMR (CDCl3) and 13C NMR (CDCl3) are identical to published data (Doboszewski & Herdewijn, 2011[Doboszewski, B. & Herdewijn, P. (2011). Tetrahedron Lett. 52, 3853-3855.]). Exact mass (electrospray): calculated for [C19H26O3Si + Na]+ = 353.1549, found: 353.1540.

6. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 3[link]. All C-bound hydrogen atoms were placed in calculated positions and treated as riding with Uiso(H) = 1.2Ueq(C) or 1.5Ueq(Cmeth­yl). The O-bound H atoms were refined as riding with O—H = 0.84 Å with Uiso(H) = 1.5Ueq(O).

Table 3
Experimental details

  123 K 173 K
Crystal data
Chemical formula C19H26O3Si C19H26O3Si
Mr 330.49 330.49
Crystal system, space group Triclinic, P1 Triclinic, P1
a, b, c (Å) 14.7668 (2), 15.5936 (2), 17.2270 (12) 14.7922 (10), 15.6306 (10), 17.2048 (11)
α, β, γ (°) 111.053 (8), 91.616 (7), 92.898 (7) 110.901 (2), 91.705 (2), 92.851 (2)
V3) 3692.7 (3) 3706.8 (4)
Z 8 8
Radiation type Mo Kα Mo Kα
μ (mm−1) 0.14 0.14
Crystal size (mm) 0.32 × 0.2 × 0.2 0.6 × 0.45 × 0.37
 
Data collection
Diffractometer Rigaku R-AXIS RAPID II imaging plate Bruker PHOTON-100 CMOS
Absorption correction Multi-scan (ABSCOR; Higashi, 1999[Higashi, T. (1999). ABSCOR. Rigaku Corporation, Tokyo, Japan.]) Multi-scan (SADABS; Krause et al., 2015[Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). J. Appl. Cryst. 48, 3-10.])
Tmin, Tmax 0.92, 0.97 0.907, 0.950
No. of measured, independent and observed [I > 2σ(I)] reflections 124586, 33607, 31303 120838, 34177, 28468
Rint 0.026 0.034
(sin θ/λ)max−1) 0.649 0.652
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.037, 0.097, 1.06 0.046, 0.118, 1.03
No. of reflections 33607 34177
No. of parameters 1839 1857
No. of restraints 378 272
H-atom treatment H atoms treated by a mixture of independent and constrained refinement H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.43, −0.23 0.33, −0.25
Absolute structure Flack x determined using 14181 quotients [(I+)−(I)]/[(I+)+(I)] (Parsons et al., 2013[Parsons, S., Flack, H. D. & Wagner, T. (2013). Acta Cryst. B69, 249-259.]) Flack x determined using 11980 quotients [(I+)−(I)]/[(I+)+(I)] (Parsons et al., 2013[Parsons, S., Flack, H. D. & Wagner, T. (2013). Acta Cryst. B69, 249-259.]
Absolute structure parameter −0.011 (14) −0.008 (18)
Computer programs: CrystalClear (Rigaku, 2009[Rigaku (2009). CrystalClear. Rigaku Corporation, Tokyo, Japan.]), APEX2 and SAINT (Bruker, 2013[Bruker (2013). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]), HKL-2000 (Otwinowski & Minor, 1997[Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.]), SHELXT (Sheldrick, 2015a[Sheldrick, G. M. (2015a). Acta Cryst. A71, 3-8.]), SHELXL (Sheldrick, 2015b[Sheldrick, G. M. (2015b). Acta Cryst. C71, 3-8.]), OLEX2 (Dolomanov et al., 2009[Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339-341.]) and VESTA3 (Momma & Izumi, 2008[Momma, K. & Izumi, F. (2008). J. Appl. Cryst. 41, 653-658.]).

The difference-Fourier map indicated possible disorder for the H atom of hydroxyl group O3 (Fig. 1[link]). The occupancies of this disordered group were set to be equal to those of the neighboring disordered glycerol fragment of mol­ecule 6. It was not possible to locate and refine a hydrogen atom of hydroxyl group O34 with occupancy of 0.13 at 123 K; its position was set as identical to that of H24 (Fig. 6[link]). At 173 K, this atom was placed at a calculated position, which appeared to be very close to the previous assumption.

In a disordered phenyl group (atoms C121–C126 and C161-C166), the bond distances were restrained to make the geometry of both rings similar; an additional set of restraints was applied to make the phenyl rings symmetrical (Fig. 7[link]). The anisotropic parameters of atoms C121 and C161 were set to be equal. Two disordered glycerol fragments in mol­ecules 6 and 8 were resolved; restraints were applied to all inter­atomic distances in these fragments to make equivalent distances approximately equal. The anisotropic parameters of two closely located pairs of atoms (C117 and C217, and O24 and O34) were set as equal (Figs. 6[link] and 8[link]). An additional set of restraints was applied to make the Si6— O16 and Si—O216 as well as the Si8—O22 and S8—O32 bond distances approximately equal. An anti-bumping restraint was added to prevent a short distance between calculated hydrogen-atom positions involving the low-occupancy fragment in mol­ecule 6.

The chirality of the title compound was known from the synthetic route. Analysis of the absolute structure using anomalous scattering (Flack, 1983[Flack, H. D. (1983). Acta Cryst. A39, 876-881.]; Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]) was undertaken for three different crystals and confirmed the original assignment (Table 3[link]).

Supporting information


Computing details top

Data collection: CrystalClear (Rigaku, 2009) for (1); APEX2 (Bruker, 2013) for (2). Cell refinement: HKL-2000 (Otwinowski & Minor, 1997) for (1); SAINT (Bruker, 2013) for (2). Data reduction: CrystalClear (Rigaku, 2009) for (1); SAINT v8.34A (Bruker, 2013) for (2). For both structures, program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL (Sheldrick, 2015b). Molecular graphics: OLEX2 (Dolomanov et al., 2009) and VESTA3 (Momma & Izumi, 2008) for (1); OLEX2 (Dolomanov et al., 2009) for (2). For both structures, software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

3-[(tert-Butyldiphenylsilyl)oxy]propane-1,2-diol (1) top
Crystal data top
C19H26O3SiF(000) = 1424
Mr = 330.49Dx = 1.189 Mg m3
Triclinic, P1Melting point: 334 K
a = 14.7668 (2) ÅMo Kα radiation, λ = 0.71075 Å
b = 15.5936 (2) ÅCell parameters from 124590 reflections
c = 17.2270 (12) Åθ = 3.0–27.5°
α = 111.053 (8)°µ = 0.14 mm1
β = 91.616 (7)°T = 123 K
γ = 92.898 (7)°Block, colourless
V = 3692.7 (3) Å30.32 × 0.2 × 0.2 mm
Z = 8
Data collection top
Rigaku R-AXIS RAPID II imaging plate
diffractometer
31303 reflections with I > 2σ(I)
Radiation source: sealedtubeRint = 0.026
ω scansθmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1999)
h = 1919
Tmin = 0.92, Tmax = 0.97k = 2020
124586 measured reflectionsl = 2222
33607 independent reflections
Refinement top
Refinement on F2Hydrogen site location: mixed
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.037 w = 1/[σ2(Fo2) + (0.0626P)2 + 0.2573P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.097(Δ/σ)max = 0.001
S = 1.06Δρmax = 0.43 e Å3
33607 reflectionsΔρmin = 0.23 e Å3
1839 parametersAbsolute structure: Flack x determined using 14181 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
378 restraintsAbsolute structure parameter: 0.011 (14)
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Si10.61555 (4)0.63300 (4)0.22563 (4)0.02302 (12)
O10.66841 (11)0.57243 (11)0.27214 (10)0.0282 (3)
O20.69021 (13)0.54372 (13)0.42668 (11)0.0354 (4)
H20.7089290.5296860.4667840.053*
O30.79590 (13)0.38796 (14)0.35641 (14)0.0432 (5)
H3A0.7475800.3763350.3763580.065*0.786 (3)
H3B0.7980610.4165810.4081440.065*0.214 (3)
C10.55248 (16)0.72079 (16)0.30582 (15)0.0283 (5)
C20.5266 (2)0.80169 (18)0.29668 (18)0.0414 (6)
H2A0.5438120.8144910.2490260.050*
C30.4763 (3)0.8640 (2)0.3557 (2)0.0553 (9)
H30.4587850.9182850.3479300.066*
C40.4517 (2)0.8461 (2)0.4261 (2)0.0508 (8)
H40.4176580.8886160.4667070.061*
C50.47646 (19)0.7676 (2)0.43711 (16)0.0403 (6)
H50.4595220.7557710.4852710.048*
C60.52646 (17)0.70526 (18)0.37768 (15)0.0320 (5)
H60.5433150.6510410.3859320.038*
C70.53441 (16)0.54571 (16)0.14641 (15)0.0269 (5)
C80.58273 (19)0.46093 (17)0.09337 (17)0.0348 (5)
H8A0.5380580.4150450.0558900.052*
H8B0.6133310.4344170.1298830.052*
H8C0.6276580.4791990.0604800.052*
C90.46171 (18)0.51413 (19)0.19453 (17)0.0350 (5)
H9A0.4205840.4657810.1551530.053*
H9B0.4270660.5665480.2256850.053*
H9C0.4912150.4899810.2333600.053*
C100.48619 (17)0.58806 (19)0.08976 (16)0.0331 (5)
H10G0.4381590.5441530.0552050.050*
H10H0.5302120.6022370.0538570.050*
H10I0.4594750.6447670.1241320.050*
C110.70220 (15)0.69357 (15)0.18192 (14)0.0250 (4)
C120.75406 (17)0.77016 (17)0.23650 (15)0.0311 (5)
H120.7417960.7922890.2939520.037*
C130.82295 (18)0.81489 (19)0.20931 (17)0.0357 (5)
H130.8577090.8661820.2479070.043*
C140.84048 (18)0.78426 (19)0.12586 (17)0.0354 (5)
H140.8870690.8148520.1067150.042*
C150.79037 (18)0.70919 (18)0.07017 (16)0.0327 (5)
H150.8025060.6881870.0127040.039*
C160.72214 (16)0.66420 (16)0.09798 (15)0.0280 (5)
H160.6883730.6123820.0590320.034*
C170.74396 (16)0.61061 (17)0.33005 (16)0.0306 (5)
H17A0.7299970.6713270.3706400.037*
H17B0.7978110.6195670.3001730.037*
C180.76389 (17)0.54598 (18)0.37526 (16)0.0323 (5)
H18A0.8200900.5708780.4119210.039*
C190.7798 (2)0.4501 (2)0.31488 (18)0.0397 (6)
H19A0.7261160.4263130.2758430.048*
H19B0.8327240.4536610.2818440.048*
Si20.38858 (4)0.35475 (4)0.76190 (4)0.02756 (14)
O40.31535 (15)0.39476 (14)0.71232 (12)0.0436 (5)
O50.24671 (16)0.39021 (15)0.50766 (13)0.0476 (5)
H5A0.2709320.4167530.4780860.071*
O60.24659 (13)0.58621 (13)0.60907 (12)0.0377 (4)
H6A0.2181870.6316800.6368980.057*
C210.44350 (17)0.25345 (17)0.68828 (16)0.0304 (5)
C220.4224 (2)0.16128 (18)0.68036 (18)0.0378 (6)
H220.3790220.1486590.7151940.045*
C230.4633 (2)0.08876 (19)0.62303 (19)0.0436 (6)
H23A0.4474970.0272830.6185010.052*
C240.5265 (2)0.10573 (19)0.57305 (19)0.0449 (6)
H24A0.5547620.0559440.5340410.054*
C250.54968 (19)0.1957 (2)0.57896 (18)0.0422 (6)
H250.5935920.2074100.5441140.051*
C260.50785 (18)0.26862 (18)0.63653 (16)0.0348 (5)
H260.5237490.3298580.6403600.042*
C270.32445 (19)0.33114 (19)0.84642 (18)0.0387 (6)
C280.2401 (2)0.2642 (2)0.8096 (2)0.0577 (9)
H28A0.2042340.2592970.8550410.087*
H28B0.2596180.2033520.7761200.087*
H28C0.2029880.2875560.7744480.087*
C290.3856 (3)0.2931 (3)0.8976 (2)0.0575 (9)
H29A0.3510840.2830930.9417520.086*
H29B0.4374760.3371610.9226430.086*
H29C0.4075150.2344870.8613760.086*
C300.2904 (2)0.4230 (2)0.9044 (2)0.0525 (8)
H30A0.2550490.4122750.9476840.079*
H30B0.2521280.4487130.8719070.079*
H30C0.3425330.4663710.9304020.079*
C310.47679 (17)0.45200 (16)0.80992 (15)0.0291 (5)
C320.56340 (18)0.43991 (18)0.83707 (17)0.0354 (5)
H320.5798380.3796320.8303620.043*
C330.62588 (19)0.5138 (2)0.87355 (18)0.0404 (6)
H33A0.6844150.5035830.8915500.048*
C340.6039 (2)0.60224 (18)0.88405 (17)0.0379 (6)
H34A0.6474050.6526850.9080980.045*
C350.5180 (2)0.61643 (19)0.85918 (19)0.0430 (6)
H350.5016700.6770950.8673870.052*
C360.45562 (19)0.54209 (18)0.82220 (18)0.0382 (6)
H360.3970150.5527830.8047940.046*
C370.2786 (2)0.3584 (2)0.62953 (19)0.0436 (7)
H37A0.2146900.3355350.6288550.052*
H37B0.3132130.3059400.5963120.052*
C380.28307 (19)0.43203 (19)0.59164 (17)0.0391 (6)
H380.3480200.4531900.5910150.047*
C390.23143 (18)0.5132 (2)0.64052 (18)0.0385 (6)
H39A0.1657790.4946850.6358410.046*
H39B0.2518040.5348670.7000670.046*
Si30.10145 (5)0.64517 (4)0.24219 (4)0.02706 (13)
O70.17348 (12)0.59985 (13)0.28903 (11)0.0348 (4)
O80.19471 (13)0.60054 (14)0.45611 (11)0.0372 (4)
H80.2095980.5747600.4893710.056*
O90.33284 (14)0.46727 (17)0.41326 (15)0.0507 (5)
H90.3871980.4863630.4275640.076*
C410.04136 (17)0.73817 (17)0.32184 (15)0.0309 (5)
C420.0499 (3)0.83191 (19)0.33473 (18)0.0476 (7)
H420.0889800.8529770.3015460.057*
C430.0017 (3)0.8952 (2)0.3957 (2)0.0594 (9)
H430.0081510.9586920.4033030.071*
C440.0550 (2)0.8665 (2)0.44492 (18)0.0498 (8)
H440.0873350.9100160.4864100.060*
C450.0645 (2)0.7748 (2)0.43374 (17)0.0415 (6)
H450.1038760.7544790.4672660.050*
C460.01643 (17)0.71138 (18)0.37312 (16)0.0335 (5)
H460.0230970.6481820.3664560.040*
C470.1600 (2)0.6827 (2)0.16262 (17)0.0405 (6)
C480.2005 (3)0.5974 (3)0.1003 (2)0.0603 (9)
H48A0.2314220.6146190.0579310.090*
H48B0.1517940.5500020.0734610.090*
H48C0.2442030.5733180.1299150.090*
C490.0905 (3)0.7199 (3)0.1168 (2)0.0555 (8)
H49A0.1206070.7374840.0742400.083*
H49B0.0645500.7739600.1567220.083*
H49C0.0419850.6721740.0902330.083*
C500.2381 (2)0.7568 (3)0.2002 (2)0.0554 (8)
H50A0.2655850.7730400.1557820.083*
H50B0.2840530.7328930.2277870.083*
H50C0.2143640.8116900.2409430.083*
C510.01679 (16)0.54692 (16)0.18823 (14)0.0262 (4)
C520.07118 (17)0.56076 (16)0.16473 (15)0.0294 (5)
H520.0885080.6217430.1759270.035*
C530.13367 (17)0.48696 (18)0.12531 (16)0.0334 (5)
H530.1931740.4977120.1100860.040*
C540.10914 (19)0.39809 (18)0.10835 (16)0.0358 (5)
H540.1520300.3476830.0819480.043*
C550.0224 (2)0.38218 (18)0.12962 (17)0.0372 (6)
H550.0053340.3209200.1171020.045*
C560.03976 (18)0.45620 (17)0.16944 (16)0.0335 (5)
H560.0991930.4447280.1841710.040*
C570.24322 (19)0.6524 (2)0.34792 (18)0.0410 (6)
H57A0.2216190.7132640.3809820.049*
H57B0.2967930.6625000.3182600.049*
C580.26996 (17)0.6036 (2)0.40516 (16)0.0362 (6)
H580.3224300.6398330.4424770.043*
C590.29851 (19)0.5084 (2)0.35744 (18)0.0421 (6)
H59A0.2458610.4698270.3237030.051*
H59B0.3460140.5118570.3190630.051*
Si40.37300 (4)0.86171 (4)0.77855 (4)0.02612 (13)
O100.41808 (12)0.76435 (12)0.72988 (12)0.0355 (4)
O110.42184 (15)0.62098 (15)0.56691 (12)0.0446 (5)
H110.3696590.6092460.5802120.067*
O120.55936 (15)0.49972 (14)0.56002 (14)0.0502 (5)
H12G0.5315410.4868100.5136250.075*
C610.28623 (16)0.82591 (18)0.83973 (15)0.0306 (5)
C620.21447 (19)0.8810 (2)0.87418 (18)0.0420 (6)
H620.2135500.9406690.8713110.050*
C630.1453 (2)0.8506 (3)0.9121 (2)0.0568 (9)
H630.0971490.8888900.9342930.068*
C640.1463 (2)0.7649 (3)0.9175 (2)0.0657 (11)
H640.0981850.7435200.9427550.079*
C650.2162 (3)0.7102 (3)0.8869 (3)0.0658 (11)
H650.2174590.6517100.8923250.079*
C660.2862 (2)0.7404 (2)0.8475 (2)0.0448 (7)
H660.3342090.7017010.8258610.054*
C670.46068 (17)0.94979 (17)0.84805 (16)0.0324 (5)
C680.4177 (2)1.0364 (2)0.9048 (2)0.0517 (8)
H68A0.4647251.0782950.9429140.078*
H68B0.3714411.0189130.9370450.078*
H68C0.3894531.0672750.8707170.078*
C690.5311 (2)0.9776 (2)0.7966 (2)0.0456 (7)
H69A0.5802591.0169540.8337460.068*
H69B0.5022581.0113240.7653650.068*
H69C0.5559610.9222090.7575470.068*
C700.50708 (19)0.9049 (2)0.90383 (17)0.0368 (6)
H70A0.5557390.9473890.9389200.055*
H70B0.5327270.8478260.8688020.055*
H70C0.4622780.8909090.9392070.055*
C710.31129 (16)0.89928 (17)0.70092 (15)0.0293 (5)
C720.26769 (19)0.98162 (18)0.72189 (18)0.0393 (6)
H720.2756441.0250920.7771890.047*
C730.2134 (2)1.0019 (2)0.6648 (2)0.0454 (7)
H730.1839091.0580030.6812260.054*
C740.2022 (2)0.9401 (2)0.58379 (19)0.0518 (6)
H740.1651660.9531910.5439450.062*
C750.2454 (3)0.8599 (3)0.5619 (2)0.0579 (6)
H750.2380620.8170550.5062900.069*
C760.2994 (3)0.8399 (3)0.61900 (19)0.0542 (7)
H760.3291660.7839460.6016100.065*
C770.49733 (18)0.73901 (18)0.68600 (18)0.0377 (6)
H77A0.5508510.7519390.7253500.045*
H77B0.5067950.7742690.6489020.045*
C780.48489 (17)0.63693 (18)0.63530 (16)0.0327 (5)
H780.4613200.6038190.6714190.039*
C790.5724 (2)0.5977 (2)0.5999 (2)0.0543 (8)
H79A0.5924640.6250710.5590310.065*
H79B0.6201630.6131960.6451190.065*
Si50.88653 (4)0.87436 (5)0.76889 (4)0.02719 (13)
O130.97056 (11)0.80907 (12)0.72967 (10)0.0294 (3)
O141.13384 (13)0.71860 (15)0.68599 (12)0.0434 (5)
H14G1.1166500.7463400.7341760.065*
O150.93375 (12)0.61086 (13)0.54754 (11)0.0332 (4)
H15H0.9550300.5816310.5014410.050*
C810.80756 (16)0.87774 (18)0.68306 (15)0.0304 (5)
C820.7837 (2)0.9607 (2)0.67661 (18)0.0406 (6)
H820.8087261.0172700.7162960.049*
C830.7239 (2)0.9618 (2)0.6131 (2)0.0504 (7)
H830.7091101.0188220.6094440.060*
C840.6861 (2)0.8806 (2)0.55566 (19)0.0464 (7)
H840.6441030.8816820.5132360.056*
C850.7093 (2)0.7975 (2)0.55975 (18)0.0430 (6)
H850.6842490.7412500.5195100.052*
C860.76922 (19)0.7965 (2)0.62273 (17)0.0383 (6)
H860.7846750.7390390.6249760.046*
C870.82943 (18)0.8190 (2)0.83793 (17)0.0377 (6)
C880.8130 (3)0.7149 (2)0.7926 (2)0.0581 (9)
H88A0.7785740.6886320.8273960.087*
H88B0.8714920.6868530.7813850.087*
H88C0.7785830.7026130.7398000.087*
C890.7378 (2)0.8591 (3)0.8626 (2)0.0543 (8)
H89A0.7088760.8301640.8983360.081*
H89B0.6987780.8472270.8123660.081*
H89C0.7468830.9256600.8928490.081*
C900.8891 (2)0.8373 (3)0.9172 (2)0.0664 (11)
H90A0.8570180.8126760.9545480.100*
H90B0.9021980.9037700.9452980.100*
H90C0.9460600.8071300.9025480.100*
C910.93561 (17)0.99359 (17)0.83126 (15)0.0311 (5)
C921.02972 (19)1.01190 (19)0.83624 (18)0.0373 (6)
H921.0668260.9642480.8060600.045*
C931.0704 (2)1.0973 (2)0.8838 (2)0.0484 (7)
H931.1345101.1075890.8861780.058*
C941.0173 (2)1.1678 (2)0.92790 (19)0.0472 (7)
H941.0447781.2266180.9607490.057*
C950.9245 (2)1.1519 (2)0.92371 (18)0.0474 (7)
H950.8878871.2000990.9538030.057*
C960.8840 (2)1.0666 (2)0.87622 (17)0.0400 (6)
H960.8197661.0572380.8739560.048*
C971.01154 (17)0.79928 (18)0.65271 (16)0.0320 (5)
H97A1.0542650.8530060.6603520.038*
H97B0.9642460.7959300.6096460.038*
C981.06162 (16)0.71211 (18)0.62577 (15)0.0321 (5)
H981.0894810.7053360.5718050.038*
C991.00152 (18)0.62580 (18)0.61256 (16)0.0347 (5)
H99A1.0393010.5720880.5981980.042*
H99B0.9718420.6316570.6648780.042*
Si60.88453 (5)0.36705 (5)0.77432 (4)0.03133 (15)
C1010.94351 (17)0.2720 (2)0.69782 (16)0.0353 (5)
C1020.9514 (2)0.1865 (2)0.70689 (18)0.0438 (6)
H1020.9234950.1756150.7518080.053*
C1030.9984 (2)0.1184 (2)0.6525 (2)0.0522 (8)
H1031.0026450.0612700.6600900.063*
C1041.0399 (2)0.1327 (2)0.5862 (2)0.0520 (8)
H1041.0726800.0855850.5486930.062*
C1051.0334 (2)0.2151 (2)0.57512 (18)0.0472 (7)
H1051.0616260.2250230.5298990.057*
C1060.98572 (19)0.2840 (2)0.62976 (17)0.0403 (6)
H1060.9814140.3405050.6211030.048*
C1070.96953 (17)0.44831 (19)0.85368 (17)0.0346 (5)
C1081.0427 (2)0.4809 (3)0.8069 (2)0.0514 (8)
H10A1.0855030.5264510.8471480.077*
H10B1.0139400.5088840.7706550.077*
H10C1.0753840.4281490.7730770.077*
C1090.9237 (2)0.5338 (2)0.9105 (2)0.0490 (7)
H10D0.9699040.5775980.9480390.074*
H10E0.8791680.5149560.9433750.074*
H10F0.8930950.5629600.8762200.074*
C1101.01575 (19)0.4002 (2)0.90628 (18)0.0416 (6)
H11A1.0638280.4419750.9429920.062*
H11B1.0421640.3445270.8694590.062*
H11C0.9707850.3833410.9399640.062*
C1110.79256 (17)0.31127 (18)0.81691 (16)0.0310 (5)
C1120.73553 (19)0.2395 (2)0.76089 (17)0.0391 (6)
H1120.7451480.2203980.7029920.047*
C1130.66535 (19)0.1957 (2)0.78776 (18)0.0417 (6)
H1130.6277490.1474500.7485200.050*
C1140.65065 (18)0.22277 (19)0.87202 (18)0.0370 (6)
H1140.6030820.1930320.8909020.044*
C1150.70565 (18)0.29340 (18)0.92853 (17)0.0348 (5)
H1150.6957620.3121020.9863570.042*
C1160.77497 (17)0.33692 (17)0.90130 (15)0.0310 (5)
H1160.8116510.3856000.9410490.037*
O160.8413 (3)0.4378 (2)0.7320 (2)0.0295 (7)0.786 (3)
O170.66290 (14)0.36915 (16)0.56641 (14)0.0288 (5)0.786 (3)
H170.6411300.4206590.5770890.043*0.786 (3)
O180.78044 (14)0.51423 (18)0.56184 (14)0.0305 (5)0.786 (3)
H180.8236830.5525410.5646750.046*0.786 (3)
C1170.7537 (2)0.4333 (2)0.69416 (19)0.0298 (6)0.786 (3)
H11D0.7347840.4964590.7051230.036*0.786 (3)
H11E0.7093900.4018000.7186370.036*0.786 (3)
C1180.7543 (2)0.3820 (3)0.6018 (2)0.0270 (7)0.786 (3)
H1180.7765430.3197580.5926640.032*0.786 (3)
C1190.8157 (2)0.4282 (2)0.5570 (2)0.0302 (7)0.786 (3)
H11F0.8779210.4393650.5830110.036*0.786 (3)
H11G0.8185990.3876120.4979040.036*0.786 (3)
O2160.8405 (12)0.4055 (9)0.7100 (8)0.037 (3)0.214 (3)
O2170.7036 (9)0.3927 (8)0.5286 (7)0.059 (3)0.214 (3)
H2170.7099440.4232970.4975190.088*0.214 (3)
O2180.7677 (7)0.5777 (8)0.5857 (6)0.042 (2)0.214 (3)
H2180.8192550.5845360.5684710.062*0.214 (3)
C2170.7670 (8)0.3719 (9)0.6518 (8)0.0298 (6)0.214 (3)
H21A0.7091070.3833250.6804190.036*0.214 (3)
H21B0.7694740.3047640.6222100.036*0.214 (3)
C2180.7723 (11)0.4207 (11)0.5912 (9)0.037 (2)0.214 (3)
H21C0.8314690.4075840.5638200.044*0.214 (3)
C2190.7737 (8)0.5228 (8)0.6391 (8)0.042 (3)0.214 (3)
H21D0.7222560.5355940.6763390.050*0.214 (3)
H21E0.8305140.5425410.6744590.050*0.214 (3)
Si70.14019 (4)0.15762 (4)0.25987 (4)0.02807 (14)
O190.09203 (13)0.25157 (13)0.31485 (14)0.0435 (5)
O200.05865 (16)0.38991 (17)0.48986 (13)0.0511 (5)
H200.1139620.3837820.4806650.077*
O210.02256 (13)0.52176 (12)0.41127 (12)0.0382 (4)
H210.0740860.5489340.4271270.046*
C1270.05758 (18)0.06869 (19)0.18395 (17)0.0358 (6)
C1280.1066 (3)0.0140 (2)0.1288 (2)0.0594 (9)
H12A0.0630010.0571470.0873940.089*
H12B0.1336940.0449590.1633220.089*
H12C0.1543570.0071560.1002720.089*
C1290.0134 (2)0.1143 (3)0.1276 (2)0.0578 (9)
H12D0.0291850.0693620.0864960.087*
H12E0.0606000.1356800.0986730.087*
H12F0.0193890.1668130.1616910.087*
C1300.0180 (2)0.0340 (2)0.2272 (2)0.0431 (7)
H13A0.0582910.0126200.1850870.065*
H13B0.0530450.0856460.2592060.065*
H13C0.0091410.0067160.2647500.065*
C1310.22497 (17)0.20001 (17)0.20134 (16)0.0308 (5)
C1320.30364 (19)0.1546 (2)0.17488 (19)0.0408 (6)
H1320.3144090.1013300.1874460.049*
C1330.3665 (2)0.1848 (2)0.1309 (2)0.0478 (7)
H1330.4194620.1523120.1134480.057*
C1340.3523 (2)0.2621 (2)0.1122 (2)0.0487 (7)
H1340.3954300.2832920.0821890.058*
C1350.2751 (2)0.3083 (2)0.1376 (2)0.0562 (8)
H1350.2646410.3611870.1243460.067*
C1360.2125 (2)0.2782 (2)0.1822 (2)0.0450 (7)
H1360.1601480.3115650.2001190.054*
C1370.01100 (17)0.26565 (18)0.35746 (17)0.0340 (5)
H13D0.0073330.2268020.3919500.041*
H13E0.0415970.2471940.3167210.041*
C1380.00733 (18)0.36590 (18)0.41259 (16)0.0349 (5)
H1380.0575150.3755330.4266840.042*
C1390.0323 (2)0.42710 (18)0.36523 (17)0.0388 (6)
H13F0.0960650.4187160.3493400.047*
H13G0.0066030.4080440.3133420.047*
C1210.2032 (12)0.1180 (7)0.3340 (7)0.0296 (15)0.646 (5)
C1220.1867 (4)0.0344 (3)0.3427 (3)0.0510 (14)0.646 (5)
H1220.1394660.0070060.3090540.061*0.646 (5)
C1230.2374 (5)0.0084 (5)0.3994 (4)0.0653 (18)0.646 (5)
H1230.2244530.0502640.4031040.078*0.646 (5)
C1240.3037 (10)0.0650 (8)0.4485 (7)0.060 (4)0.646 (5)
H1240.3374380.0473800.4875000.072*0.646 (5)
C1250.3223 (4)0.1492 (4)0.4416 (3)0.0543 (15)0.646 (5)
H1250.3703410.1892440.4754520.065*0.646 (5)
C1260.2716 (3)0.1771 (3)0.3855 (3)0.0478 (12)0.646 (5)
H1260.2842820.2362520.3827860.057*0.646 (5)
C1610.199 (2)0.1027 (15)0.3303 (12)0.0296 (15)0.354 (5)
C1620.2437 (6)0.0217 (5)0.2988 (5)0.0353 (19)0.354 (5)
H1620.2386110.0123240.2421200.042*0.354 (5)
C1630.2902 (6)0.0109 (5)0.3527 (5)0.042 (2)0.354 (5)
H1630.3131090.0684090.3329920.050*0.354 (5)
C1640.2983 (19)0.0375 (12)0.4362 (11)0.047 (4)0.354 (5)
H1640.3326140.0154600.4718060.057*0.354 (5)
C1650.2568 (8)0.1176 (6)0.4678 (5)0.049 (3)0.354 (5)
H1650.2586130.1490930.5249250.059*0.354 (5)
C1660.2088 (5)0.1522 (4)0.4154 (4)0.0317 (18)0.354 (5)
H1660.1805220.2063890.4391850.038*0.354 (5)
Si80.63688 (4)0.09100 (4)0.21825 (4)0.02685 (13)
C1410.70785 (16)0.08392 (17)0.30793 (15)0.0292 (5)
C1420.6985 (2)0.00816 (19)0.33224 (17)0.0405 (6)
H1420.6591400.0432130.3001080.049*
C1430.7454 (3)0.0058 (2)0.40232 (19)0.0515 (8)
H1430.7373930.0467130.4176730.062*
C1440.8033 (2)0.0790 (2)0.44978 (18)0.0449 (7)
H1440.8351570.0773440.4978470.054*
C1450.81439 (19)0.1541 (2)0.42694 (17)0.0406 (6)
H1450.8540040.2051000.4595020.049*
C1460.76814 (19)0.15643 (19)0.35645 (17)0.0369 (6)
H1460.7777990.2086470.3408920.044*
C1470.70145 (18)0.12017 (18)0.13638 (16)0.0342 (5)
C1480.7673 (3)0.2053 (2)0.1758 (2)0.0549 (8)
H14A0.7963000.2211060.1318120.082*
H14B0.8138450.1921210.2108810.082*
H14C0.7337490.2572080.2099690.082*
C1490.7550 (2)0.0395 (2)0.0848 (2)0.0473 (7)
H14D0.7899230.0572030.0447840.071*
H14E0.7129330.0135320.0548550.071*
H14F0.7966490.0230840.1218540.071*
C1500.6320 (2)0.1409 (2)0.0787 (2)0.0492 (7)
H15A0.6636210.1551430.0351440.074*
H15B0.5985580.1936960.1111070.074*
H15C0.5894450.0869930.0530480.074*
C1510.56551 (16)0.01935 (16)0.16614 (15)0.0274 (5)
C1520.47140 (18)0.01715 (18)0.16254 (19)0.0380 (6)
H1520.4446410.0391970.1905790.046*
C1530.41529 (19)0.0956 (2)0.1188 (2)0.0446 (7)
H1530.3512230.0922730.1179030.054*
C1540.4525 (2)0.17712 (19)0.07725 (18)0.0395 (6)
H1540.4143930.2301060.0463640.047*
C1550.54551 (19)0.18232 (17)0.08026 (16)0.0338 (5)
H1550.5713330.2391390.0519430.041*
C1560.60149 (17)0.10464 (17)0.12464 (15)0.0298 (5)
H1560.6653300.1093420.1269180.036*
O220.5705 (3)0.1764 (2)0.2526 (3)0.0296 (7)0.876 (4)
C1570.5246 (2)0.1996 (3)0.3281 (3)0.0320 (9)0.876 (4)
H15D0.5465610.1632980.3608530.038*0.876 (4)
H15E0.4586390.1844250.3156070.038*0.876 (4)
O230.63645 (13)0.32237 (14)0.40090 (12)0.0327 (5)0.876 (4)
H230.6452940.3310770.4516280.049*0.876 (4)
C1580.54175 (18)0.30091 (19)0.37800 (17)0.0282 (6)0.876 (4)
H1580.5071800.3164990.4298550.034*0.876 (4)
C1590.5134 (2)0.3615 (2)0.3308 (2)0.0318 (6)0.876 (4)
H15F0.5527050.3527300.2832490.038*0.876 (4)
H15G0.4499290.3437110.3084740.038*0.876 (4)
O240.5210 (3)0.4573 (2)0.3857 (2)0.0364 (7)0.876 (4)
H240.5742480.4792580.3863010.055*0.876 (4)
O320.555 (2)0.168 (2)0.260 (2)0.0296 (7)0.124 (4)
C2570.501 (2)0.1968 (18)0.332 (2)0.035 (4)0.124 (4)
H25A0.5354810.1893920.3785600.042*0.124 (4)
H25B0.4454360.1546600.3198060.042*0.124 (4)
O330.4403 (12)0.3227 (13)0.4425 (10)0.055 (5)0.124 (4)
H330.4520140.2830000.4631430.082*0.124 (4)
C2580.4715 (14)0.2950 (13)0.3599 (12)0.042 (4)0.124 (4)
H2580.4204300.2976310.3216020.050*0.124 (4)
C2590.5449 (16)0.3628 (15)0.3601 (18)0.044 (4)0.124 (4)
H25C0.5883150.3725160.4078380.053*0.124 (4)
H25D0.5780780.3378770.3084080.053*0.124 (4)
O340.511 (3)0.4503 (18)0.366 (2)0.0364 (7)0.124 (4)
H340.5742 (8)0.4793 (7)0.3863 (18)0.055*0.124 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Si10.0252 (3)0.0226 (3)0.0218 (3)0.0013 (2)0.0012 (2)0.0091 (2)
O10.0287 (8)0.0286 (8)0.0296 (8)0.0026 (7)0.0075 (6)0.0145 (7)
O20.0375 (9)0.0414 (10)0.0309 (9)0.0001 (8)0.0046 (7)0.0184 (8)
O30.0368 (10)0.0467 (11)0.0578 (12)0.0102 (9)0.0035 (9)0.0320 (10)
C10.0301 (12)0.0265 (11)0.0254 (11)0.0050 (9)0.0010 (9)0.0070 (9)
C20.0581 (18)0.0277 (13)0.0384 (14)0.0026 (12)0.0136 (12)0.0112 (11)
C30.079 (2)0.0292 (14)0.0544 (19)0.0095 (14)0.0219 (17)0.0095 (13)
C40.0601 (19)0.0388 (15)0.0398 (15)0.0011 (13)0.0174 (14)0.0032 (12)
C50.0403 (14)0.0460 (16)0.0271 (12)0.0098 (12)0.0034 (10)0.0055 (11)
C60.0315 (12)0.0358 (13)0.0268 (12)0.0049 (10)0.0008 (9)0.0101 (10)
C70.0272 (11)0.0251 (11)0.0278 (11)0.0020 (9)0.0021 (9)0.0096 (9)
C80.0391 (14)0.0245 (12)0.0359 (13)0.0007 (10)0.0006 (10)0.0056 (10)
C90.0341 (13)0.0344 (13)0.0363 (13)0.0088 (10)0.0013 (10)0.0141 (11)
C100.0312 (12)0.0377 (13)0.0309 (12)0.0026 (10)0.0079 (10)0.0141 (10)
C110.0243 (11)0.0239 (11)0.0287 (11)0.0012 (8)0.0011 (8)0.0119 (9)
C120.0349 (13)0.0297 (12)0.0284 (12)0.0032 (10)0.0014 (9)0.0111 (10)
C130.0350 (13)0.0312 (12)0.0402 (14)0.0082 (10)0.0026 (10)0.0136 (11)
C140.0317 (13)0.0356 (13)0.0446 (15)0.0011 (10)0.0043 (10)0.0216 (12)
C150.0347 (13)0.0345 (13)0.0323 (12)0.0021 (10)0.0060 (10)0.0157 (10)
C160.0291 (11)0.0262 (11)0.0287 (12)0.0002 (9)0.0002 (9)0.0102 (9)
C170.0280 (12)0.0324 (12)0.0327 (12)0.0050 (9)0.0072 (9)0.0148 (10)
C180.0288 (12)0.0378 (13)0.0339 (12)0.0021 (10)0.0067 (9)0.0188 (11)
C190.0411 (14)0.0434 (15)0.0422 (14)0.0104 (12)0.0014 (11)0.0236 (12)
Si20.0291 (3)0.0233 (3)0.0289 (3)0.0006 (2)0.0046 (2)0.0084 (3)
O40.0502 (12)0.0376 (10)0.0382 (10)0.0137 (9)0.0146 (9)0.0076 (8)
O50.0568 (13)0.0442 (12)0.0382 (11)0.0037 (9)0.0114 (9)0.0114 (9)
O60.0386 (10)0.0348 (10)0.0392 (10)0.0122 (8)0.0008 (8)0.0116 (8)
C210.0298 (12)0.0264 (11)0.0330 (12)0.0011 (9)0.0086 (9)0.0090 (9)
C220.0453 (15)0.0277 (12)0.0388 (14)0.0009 (11)0.0081 (11)0.0112 (11)
C230.0522 (13)0.0281 (11)0.0435 (13)0.0055 (10)0.0127 (10)0.0054 (10)
C240.0496 (13)0.0307 (11)0.0436 (13)0.0110 (10)0.0149 (10)0.0005 (10)
C250.0340 (14)0.0463 (16)0.0382 (14)0.0052 (12)0.0010 (11)0.0052 (12)
C260.0339 (13)0.0291 (12)0.0361 (13)0.0002 (10)0.0020 (10)0.0059 (10)
C270.0383 (14)0.0378 (14)0.0382 (14)0.0053 (11)0.0030 (11)0.0125 (11)
C280.0465 (18)0.0452 (18)0.069 (2)0.0146 (14)0.0125 (16)0.0076 (16)
C290.070 (2)0.066 (2)0.0472 (18)0.0041 (18)0.0014 (16)0.0348 (17)
C300.0455 (17)0.0500 (18)0.0480 (17)0.0069 (14)0.0114 (13)0.0016 (14)
C310.0336 (12)0.0251 (11)0.0291 (12)0.0019 (9)0.0009 (9)0.0106 (9)
C320.0342 (13)0.0279 (12)0.0409 (14)0.0030 (10)0.0031 (10)0.0086 (11)
C330.0321 (13)0.0408 (15)0.0425 (15)0.0002 (11)0.0034 (11)0.0088 (12)
C340.0447 (15)0.0299 (13)0.0325 (13)0.0110 (11)0.0006 (11)0.0052 (10)
C350.0545 (17)0.0252 (13)0.0484 (16)0.0005 (11)0.0031 (13)0.0128 (12)
C360.0404 (14)0.0257 (12)0.0463 (15)0.0029 (10)0.0068 (11)0.0107 (11)
C370.0422 (15)0.0357 (14)0.0474 (16)0.0002 (11)0.0196 (12)0.0102 (12)
C380.0373 (14)0.0386 (14)0.0377 (14)0.0062 (11)0.0099 (11)0.0096 (11)
C390.0335 (13)0.0433 (15)0.0401 (14)0.0084 (11)0.0019 (11)0.0162 (12)
Si30.0289 (3)0.0253 (3)0.0252 (3)0.0013 (2)0.0016 (2)0.0076 (2)
O70.0321 (9)0.0362 (10)0.0317 (9)0.0017 (7)0.0091 (7)0.0078 (8)
O80.0357 (9)0.0470 (11)0.0288 (9)0.0105 (8)0.0011 (7)0.0126 (8)
O90.0351 (10)0.0614 (14)0.0621 (14)0.0131 (10)0.0027 (9)0.0289 (11)
C410.0366 (13)0.0262 (11)0.0270 (11)0.0003 (9)0.0063 (9)0.0068 (9)
C420.079 (2)0.0293 (14)0.0337 (14)0.0037 (14)0.0031 (14)0.0099 (11)
C430.105 (3)0.0269 (14)0.0429 (17)0.0167 (16)0.0013 (17)0.0072 (13)
C440.065 (2)0.0452 (16)0.0302 (14)0.0217 (15)0.0054 (13)0.0007 (12)
C450.0395 (14)0.0478 (16)0.0317 (13)0.0085 (12)0.0016 (11)0.0072 (12)
C460.0323 (12)0.0323 (13)0.0322 (12)0.0023 (10)0.0007 (10)0.0075 (10)
C470.0448 (15)0.0400 (15)0.0348 (14)0.0083 (12)0.0030 (11)0.0126 (12)
C480.068 (2)0.055 (2)0.0510 (19)0.0026 (17)0.0263 (17)0.0110 (16)
C490.066 (2)0.070 (2)0.0388 (16)0.0095 (17)0.0042 (14)0.0326 (16)
C500.0506 (18)0.058 (2)0.061 (2)0.0204 (15)0.0007 (15)0.0283 (17)
C510.0309 (11)0.0265 (11)0.0222 (10)0.0003 (9)0.0005 (8)0.0104 (9)
C520.0324 (12)0.0254 (11)0.0311 (12)0.0017 (9)0.0001 (9)0.0111 (9)
C530.0313 (12)0.0350 (13)0.0328 (13)0.0033 (10)0.0034 (10)0.0120 (10)
C540.0443 (14)0.0310 (13)0.0292 (12)0.0086 (11)0.0045 (10)0.0092 (10)
C550.0533 (16)0.0230 (12)0.0349 (13)0.0004 (11)0.0038 (11)0.0107 (10)
C560.0373 (13)0.0278 (12)0.0348 (13)0.0048 (10)0.0048 (10)0.0108 (10)
C570.0357 (14)0.0471 (16)0.0395 (14)0.0077 (12)0.0102 (11)0.0169 (12)
C580.0284 (12)0.0471 (15)0.0333 (13)0.0040 (11)0.0053 (10)0.0159 (11)
C590.0323 (13)0.0568 (18)0.0431 (15)0.0142 (12)0.0114 (11)0.0229 (13)
Si40.0249 (3)0.0245 (3)0.0293 (3)0.0035 (2)0.0011 (2)0.0099 (2)
O100.0311 (9)0.0285 (9)0.0424 (10)0.0061 (7)0.0067 (7)0.0066 (8)
O110.0466 (11)0.0474 (12)0.0350 (10)0.0095 (9)0.0056 (8)0.0090 (9)
O120.0432 (11)0.0382 (11)0.0536 (13)0.0126 (9)0.0057 (9)0.0031 (9)
C610.0282 (12)0.0368 (13)0.0282 (12)0.0000 (10)0.0038 (9)0.0140 (10)
C620.0364 (14)0.0512 (17)0.0374 (14)0.0062 (12)0.0084 (11)0.0137 (12)
C630.0418 (17)0.086 (3)0.0435 (17)0.0056 (16)0.0129 (13)0.0236 (17)
C640.0438 (18)0.116 (3)0.057 (2)0.007 (2)0.0062 (15)0.057 (2)
C650.057 (2)0.076 (3)0.088 (3)0.0177 (19)0.0115 (19)0.063 (2)
C660.0387 (15)0.0477 (16)0.0567 (18)0.0007 (12)0.0031 (12)0.0302 (14)
C670.0313 (12)0.0276 (12)0.0379 (13)0.0023 (9)0.0057 (10)0.0118 (10)
C680.0501 (17)0.0327 (14)0.0554 (18)0.0102 (12)0.0214 (14)0.0037 (13)
C690.0456 (16)0.0416 (16)0.0539 (18)0.0143 (13)0.0089 (13)0.0255 (14)
C700.0335 (13)0.0389 (14)0.0396 (14)0.0041 (11)0.0049 (10)0.0163 (11)
C710.0270 (11)0.0329 (12)0.0317 (12)0.0011 (9)0.0030 (9)0.0159 (10)
C720.0439 (15)0.0268 (12)0.0442 (15)0.0015 (11)0.0118 (12)0.0105 (11)
C730.0452 (16)0.0331 (14)0.0593 (18)0.0000 (12)0.0157 (13)0.0201 (13)
C740.0634 (15)0.0634 (15)0.0342 (11)0.0145 (12)0.0040 (11)0.0236 (11)
C750.0694 (14)0.0685 (14)0.0336 (10)0.0228 (12)0.0017 (10)0.0138 (10)
C760.0658 (15)0.0639 (15)0.0313 (11)0.0271 (13)0.0032 (11)0.0123 (11)
C770.0308 (13)0.0342 (13)0.0418 (14)0.0039 (10)0.0050 (11)0.0057 (11)
C780.0293 (12)0.0333 (13)0.0321 (12)0.0047 (10)0.0002 (9)0.0075 (10)
C790.0390 (16)0.0395 (16)0.067 (2)0.0071 (12)0.0073 (14)0.0022 (15)
Si50.0245 (3)0.0329 (3)0.0247 (3)0.0080 (2)0.0042 (2)0.0101 (3)
O130.0308 (8)0.0319 (9)0.0267 (8)0.0106 (7)0.0072 (6)0.0105 (7)
O140.0331 (9)0.0502 (12)0.0344 (10)0.0140 (8)0.0044 (7)0.0010 (9)
O150.0284 (8)0.0355 (9)0.0321 (9)0.0044 (7)0.0017 (7)0.0074 (7)
C810.0240 (11)0.0388 (13)0.0296 (12)0.0059 (9)0.0039 (9)0.0133 (10)
C820.0433 (15)0.0383 (14)0.0385 (14)0.0045 (11)0.0085 (11)0.0125 (12)
C830.0512 (17)0.0504 (18)0.0544 (18)0.0046 (14)0.0135 (14)0.0258 (15)
C840.0406 (15)0.0586 (19)0.0429 (16)0.0057 (13)0.0146 (12)0.0242 (14)
C850.0422 (15)0.0476 (16)0.0369 (14)0.0097 (12)0.0082 (11)0.0151 (12)
C860.0406 (14)0.0391 (14)0.0359 (14)0.0019 (11)0.0009 (11)0.0146 (11)
C870.0296 (12)0.0538 (16)0.0360 (13)0.0066 (11)0.0073 (10)0.0228 (12)
C880.067 (2)0.0526 (19)0.064 (2)0.0015 (16)0.0248 (17)0.0313 (17)
C890.0387 (16)0.072 (2)0.0563 (19)0.0088 (15)0.0206 (14)0.0258 (17)
C900.0514 (19)0.114 (3)0.054 (2)0.014 (2)0.0077 (15)0.059 (2)
C910.0370 (13)0.0322 (12)0.0244 (11)0.0097 (10)0.0018 (9)0.0095 (9)
C920.0370 (14)0.0321 (13)0.0411 (14)0.0069 (11)0.0035 (11)0.0105 (11)
C930.0478 (17)0.0412 (16)0.0542 (18)0.0026 (13)0.0010 (14)0.0157 (14)
C940.072 (2)0.0296 (14)0.0375 (15)0.0048 (13)0.0025 (14)0.0096 (12)
C950.067 (2)0.0389 (15)0.0343 (14)0.0212 (14)0.0048 (13)0.0084 (12)
C960.0440 (15)0.0420 (15)0.0319 (13)0.0142 (12)0.0044 (11)0.0091 (11)
C970.0320 (12)0.0336 (13)0.0294 (12)0.0057 (10)0.0096 (9)0.0090 (10)
C980.0268 (11)0.0354 (13)0.0289 (12)0.0064 (9)0.0007 (9)0.0050 (10)
C990.0353 (13)0.0327 (13)0.0339 (13)0.0087 (10)0.0007 (10)0.0089 (10)
Si60.0268 (3)0.0425 (4)0.0289 (3)0.0025 (3)0.0046 (2)0.0189 (3)
C1010.0301 (12)0.0456 (15)0.0301 (12)0.0013 (11)0.0060 (10)0.0147 (11)
C1020.0453 (16)0.0497 (17)0.0373 (14)0.0021 (13)0.0018 (12)0.0176 (13)
C1030.0563 (19)0.0453 (17)0.0553 (19)0.0060 (14)0.0012 (15)0.0184 (15)
C1040.0551 (19)0.0566 (19)0.0394 (16)0.0137 (15)0.0004 (13)0.0100 (14)
C1050.0438 (16)0.069 (2)0.0313 (14)0.0101 (14)0.0016 (11)0.0198 (14)
C1060.0359 (14)0.0545 (17)0.0350 (14)0.0041 (12)0.0033 (10)0.0219 (13)
C1070.0294 (12)0.0383 (14)0.0376 (14)0.0032 (10)0.0044 (10)0.0167 (11)
C1080.0403 (16)0.059 (2)0.060 (2)0.0150 (14)0.0040 (14)0.0302 (16)
C1090.0530 (18)0.0352 (15)0.0546 (18)0.0016 (13)0.0023 (14)0.0120 (13)
C1100.0326 (13)0.0540 (17)0.0365 (14)0.0010 (12)0.0092 (11)0.0156 (13)
C1110.0272 (11)0.0375 (13)0.0298 (12)0.0000 (10)0.0025 (9)0.0145 (10)
C1120.0355 (13)0.0501 (16)0.0290 (13)0.0060 (12)0.0027 (10)0.0125 (12)
C1130.0363 (14)0.0406 (15)0.0429 (15)0.0077 (11)0.0058 (11)0.0105 (12)
C1140.0316 (13)0.0334 (13)0.0484 (15)0.0007 (10)0.0059 (11)0.0178 (12)
C1150.0383 (13)0.0350 (13)0.0324 (13)0.0075 (10)0.0049 (10)0.0130 (11)
C1160.0311 (12)0.0314 (12)0.0290 (12)0.0014 (9)0.0024 (9)0.0095 (10)
O160.0290 (12)0.0369 (19)0.0264 (16)0.0022 (15)0.0042 (13)0.0165 (14)
O170.0252 (11)0.0349 (12)0.0261 (11)0.0027 (8)0.0015 (8)0.0115 (9)
O180.0231 (10)0.0377 (14)0.0350 (12)0.0005 (9)0.0017 (8)0.0186 (11)
C1170.0289 (14)0.0359 (15)0.0274 (14)0.0055 (12)0.0004 (11)0.0146 (11)
C1180.0261 (15)0.0303 (16)0.0289 (16)0.0027 (12)0.0033 (11)0.0156 (13)
C1190.0275 (15)0.0389 (17)0.0289 (15)0.0058 (12)0.0020 (12)0.0175 (13)
O2160.043 (5)0.030 (6)0.030 (6)0.001 (5)0.007 (4)0.002 (4)
O2170.076 (7)0.051 (6)0.045 (6)0.005 (5)0.025 (5)0.014 (5)
O2180.047 (5)0.045 (6)0.043 (5)0.006 (4)0.002 (4)0.028 (5)
C2170.0289 (14)0.0359 (15)0.0274 (14)0.0055 (12)0.0004 (11)0.0146 (11)
C2180.039 (5)0.045 (5)0.028 (4)0.002 (5)0.011 (4)0.017 (4)
C2190.052 (6)0.040 (5)0.031 (5)0.004 (5)0.006 (4)0.012 (4)
Si70.0257 (3)0.0223 (3)0.0379 (4)0.0030 (2)0.0022 (3)0.0128 (3)
O190.0361 (10)0.0295 (9)0.0660 (13)0.0082 (8)0.0211 (9)0.0163 (9)
O200.0547 (13)0.0593 (13)0.0384 (11)0.0080 (11)0.0042 (9)0.0165 (10)
O210.0386 (10)0.0292 (9)0.0439 (10)0.0045 (7)0.0068 (8)0.0091 (8)
C1270.0348 (13)0.0359 (13)0.0397 (14)0.0042 (10)0.0083 (11)0.0191 (11)
C1280.066 (2)0.0455 (18)0.0492 (18)0.0072 (16)0.0015 (16)0.0029 (14)
C1290.0426 (17)0.079 (2)0.070 (2)0.0185 (16)0.0223 (15)0.054 (2)
C1300.0406 (15)0.0377 (15)0.0541 (17)0.0125 (12)0.0084 (12)0.0232 (13)
C1310.0288 (12)0.0255 (11)0.0385 (13)0.0027 (9)0.0012 (10)0.0120 (10)
C1320.0369 (14)0.0451 (15)0.0479 (16)0.0125 (12)0.0097 (12)0.0239 (13)
C1330.0359 (15)0.0602 (19)0.0523 (17)0.0120 (13)0.0145 (12)0.0242 (15)
C1340.0472 (17)0.0544 (18)0.0490 (17)0.0085 (14)0.0110 (13)0.0250 (15)
C1350.058 (2)0.0473 (18)0.078 (2)0.0012 (15)0.0125 (17)0.0401 (18)
C1360.0400 (15)0.0345 (14)0.070 (2)0.0073 (11)0.0125 (14)0.0294 (14)
C1370.0306 (12)0.0330 (13)0.0381 (13)0.0017 (10)0.0037 (10)0.0129 (11)
C1380.0314 (12)0.0363 (13)0.0368 (13)0.0013 (10)0.0029 (10)0.0129 (11)
C1390.0473 (15)0.0301 (13)0.0387 (14)0.0090 (11)0.0072 (11)0.0108 (11)
C1210.029 (2)0.027 (4)0.0323 (15)0.001 (3)0.0006 (12)0.0106 (19)
C1220.059 (3)0.044 (3)0.053 (3)0.010 (2)0.023 (3)0.026 (2)
C1230.078 (4)0.074 (4)0.062 (4)0.007 (3)0.020 (4)0.048 (3)
C1240.061 (6)0.088 (9)0.040 (4)0.021 (7)0.006 (3)0.031 (5)
C1250.042 (3)0.065 (3)0.039 (2)0.003 (2)0.012 (2)0.001 (2)
C1260.043 (3)0.043 (3)0.047 (3)0.004 (2)0.006 (2)0.005 (2)
C1610.029 (2)0.027 (4)0.0323 (15)0.001 (3)0.0006 (12)0.0106 (19)
C1620.045 (4)0.022 (3)0.035 (4)0.011 (3)0.011 (3)0.005 (3)
C1630.059 (5)0.016 (3)0.046 (5)0.008 (3)0.017 (4)0.005 (3)
C1640.052 (8)0.037 (7)0.054 (9)0.003 (6)0.020 (6)0.019 (6)
C1650.093 (8)0.029 (4)0.027 (4)0.006 (5)0.011 (4)0.013 (3)
C1660.049 (4)0.021 (3)0.022 (3)0.012 (3)0.001 (3)0.002 (2)
Si80.0296 (3)0.0231 (3)0.0277 (3)0.0002 (2)0.0036 (2)0.0095 (2)
C1410.0297 (12)0.0297 (12)0.0288 (12)0.0027 (9)0.0011 (9)0.0115 (9)
C1420.0565 (17)0.0306 (13)0.0348 (13)0.0027 (12)0.0098 (12)0.0141 (11)
C1430.083 (2)0.0369 (15)0.0387 (15)0.0027 (15)0.0108 (15)0.0195 (13)
C1440.0528 (17)0.0505 (17)0.0319 (13)0.0145 (13)0.0069 (12)0.0148 (12)
C1450.0363 (14)0.0474 (16)0.0361 (14)0.0004 (12)0.0077 (11)0.0135 (12)
C1460.0368 (13)0.0368 (14)0.0395 (14)0.0047 (11)0.0061 (11)0.0183 (11)
C1470.0388 (13)0.0320 (13)0.0318 (12)0.0068 (10)0.0056 (10)0.0133 (10)
C1480.066 (2)0.0494 (18)0.0488 (18)0.0260 (16)0.0022 (15)0.0211 (15)
C1490.0450 (16)0.0549 (18)0.0457 (16)0.0009 (13)0.0123 (13)0.0224 (14)
C1500.0532 (18)0.061 (2)0.0429 (16)0.0001 (15)0.0053 (13)0.0320 (15)
C1510.0291 (11)0.0260 (11)0.0286 (11)0.0004 (9)0.0021 (9)0.0122 (9)
C1520.0305 (13)0.0308 (13)0.0513 (16)0.0032 (10)0.0018 (11)0.0131 (12)
C1530.0289 (13)0.0380 (15)0.0669 (19)0.0050 (11)0.0035 (12)0.0203 (14)
C1540.0446 (15)0.0314 (13)0.0426 (15)0.0121 (11)0.0096 (11)0.0165 (11)
C1550.0486 (15)0.0223 (11)0.0310 (12)0.0040 (10)0.0016 (10)0.0103 (10)
C1560.0309 (12)0.0292 (12)0.0297 (11)0.0026 (9)0.0016 (9)0.0114 (10)
O220.0353 (18)0.0238 (12)0.0291 (13)0.0029 (12)0.0001 (10)0.0088 (8)
C1570.0247 (19)0.0318 (15)0.0384 (16)0.0017 (13)0.0043 (15)0.0112 (12)
O230.0285 (10)0.0377 (11)0.0303 (10)0.0021 (8)0.0017 (8)0.0106 (9)
C1580.0237 (13)0.0323 (14)0.0275 (13)0.0055 (10)0.0043 (10)0.0086 (11)
C1590.0303 (15)0.0294 (14)0.0322 (15)0.0072 (11)0.0006 (12)0.0064 (12)
O240.0302 (14)0.0282 (11)0.041 (2)0.0065 (9)0.0052 (14)0.0001 (12)
O320.0353 (18)0.0238 (12)0.0291 (13)0.0029 (12)0.0001 (10)0.0088 (8)
C2570.033 (7)0.032 (6)0.032 (6)0.007 (6)0.005 (6)0.002 (6)
O330.055 (9)0.065 (10)0.037 (8)0.033 (8)0.012 (7)0.006 (7)
C2580.038 (6)0.039 (6)0.039 (6)0.015 (5)0.008 (5)0.003 (5)
C2590.033 (7)0.044 (7)0.042 (7)0.013 (6)0.005 (6)0.002 (7)
O340.0302 (14)0.0282 (11)0.041 (2)0.0065 (9)0.0052 (14)0.0001 (12)
Geometric parameters (Å, º) top
Si1—O11.6513 (17)C86—H860.9500
Si1—C11.869 (2)C87—C881.530 (5)
Si1—C71.886 (2)C87—C891.526 (4)
Si1—C111.881 (2)C87—C901.533 (4)
O1—C171.428 (3)C88—H88A0.9800
O2—H20.8400C88—H88B0.9800
O2—C181.429 (3)C88—H88C0.9800
O3—H3A0.8400C89—H89A0.9800
O3—H3B0.8400C89—H89B0.9800
O3—C191.421 (3)C89—H89C0.9800
C1—C21.396 (4)C90—H90A0.9800
C1—C61.404 (3)C90—H90B0.9800
C2—H2A0.9500C90—H90C0.9800
C2—C31.391 (4)C91—C921.398 (4)
C3—H30.9500C91—C961.402 (3)
C3—C41.392 (5)C92—H920.9500
C4—H40.9500C92—C931.383 (4)
C4—C51.370 (5)C93—H930.9500
C5—H50.9500C93—C941.386 (4)
C5—C61.393 (4)C94—H940.9500
C6—H60.9500C94—C951.375 (5)
C7—C81.535 (3)C95—H950.9500
C7—C91.540 (3)C95—C961.380 (4)
C7—C101.539 (3)C96—H960.9500
C8—H8A0.9800C97—H97A0.9900
C8—H8B0.9800C97—H97B0.9900
C8—H8C0.9800C97—C981.509 (3)
C9—H9A0.9800C98—H981.0000
C9—H9B0.9800C98—C991.516 (4)
C9—H9C0.9800C99—H99A0.9900
C10—H10G0.9800C99—H99B0.9900
C10—H10H0.9800Si6—C1011.866 (3)
C10—H10I0.9800Si6—C1071.884 (3)
C11—C121.399 (3)Si6—C1111.880 (3)
C11—C161.396 (3)Si6—O161.667 (3)
C12—H120.9500Si6—O2161.578 (15)
C12—C131.389 (4)C101—C1021.408 (4)
C13—H130.9500C101—C1061.409 (4)
C13—C141.379 (4)C102—H1020.9500
C14—H140.9500C102—C1031.373 (5)
C14—C151.380 (4)C103—H1030.9500
C15—H150.9500C103—C1041.393 (5)
C15—C161.391 (3)C104—H1040.9500
C16—H160.9500C104—C1051.373 (5)
C17—H17A0.9900C105—H1050.9500
C17—H17B0.9900C105—C1061.386 (4)
C17—C181.513 (3)C106—H1060.9500
C18—H18A1.0000C107—C1081.537 (4)
C18—C191.518 (4)C107—C1091.543 (4)
C19—H19A0.9900C107—C1101.535 (4)
C19—H19B0.9900C108—H10A0.9800
Si2—O41.6392 (19)C108—H10B0.9800
Si2—C211.873 (3)C108—H10C0.9800
Si2—C271.892 (3)C109—H10D0.9800
Si2—C311.876 (3)C109—H10E0.9800
O4—C371.412 (3)C109—H10F0.9800
O5—H5A0.8400C110—H11A0.9800
O5—C381.432 (3)C110—H11B0.9800
O6—H6A0.8400C110—H11C0.9800
O6—C391.437 (3)C111—C1121.405 (4)
C21—C221.412 (4)C111—C1161.398 (4)
C21—C261.389 (4)C112—H1120.9500
C22—H220.9500C112—C1131.392 (4)
C22—C231.386 (4)C113—H1130.9500
C23—H23A0.9500C113—C1141.385 (4)
C23—C241.366 (5)C114—H1140.9500
C24—H24A0.9500C114—C1151.384 (4)
C24—C251.394 (4)C115—H1150.9500
C25—H250.9500C115—C1161.384 (4)
C25—C261.397 (4)C116—H1160.9500
C26—H260.9500O16—C1171.419 (5)
C27—C281.546 (4)O17—H170.8400
C27—C291.527 (4)O17—C1181.439 (4)
C27—C301.541 (4)O18—H180.8400
C28—H28A0.9800O18—C1191.438 (4)
C28—H28B0.9800C117—H11D0.9900
C28—H28C0.9800C117—H11E0.9900
C29—H29A0.9800C117—C1181.503 (4)
C29—H29B0.9800C118—H1181.0000
C29—H29C0.9800C118—C1191.521 (5)
C30—H30A0.9800C119—H11F0.9900
C30—H30B0.9800C119—H11G0.9900
C30—H30C0.9800O216—C2171.400 (19)
C31—C321.394 (4)O217—H2170.8400
C31—C361.397 (3)O217—C2181.391 (16)
C32—H320.9500O218—H2180.8400
C32—C331.383 (4)O218—C2191.467 (14)
C33—H33A0.9500C217—H21A0.9900
C33—C341.382 (4)C217—H21B0.9900
C34—H34A0.9500C217—C2181.498 (19)
C34—C351.381 (4)C218—H21C1.0000
C35—H350.9500C218—C2191.51 (2)
C35—C361.388 (4)C219—H21D0.9900
C36—H360.9500C219—H21E0.9900
C37—H37A0.9900Si7—O191.6418 (19)
C37—H37B0.9900Si7—C1271.886 (3)
C37—C381.511 (4)Si7—C1311.867 (3)
C38—H381.0000Si7—C1211.853 (11)
C38—C391.503 (4)Si7—C1611.93 (2)
C39—H39A0.9900O19—C1371.407 (3)
C39—H39B0.9900O20—H200.8400
Si3—O71.6488 (18)O20—C1381.429 (3)
Si3—C411.882 (3)O21—H210.8400
Si3—C471.887 (3)O21—C1391.420 (3)
Si3—C511.869 (2)C127—C1281.530 (4)
O7—C571.421 (3)C127—C1291.544 (4)
O8—H80.8400C127—C1301.539 (4)
O8—C581.444 (3)C128—H12A0.9800
O9—H90.8400C128—H12B0.9800
O9—C591.429 (4)C128—H12C0.9800
C41—C421.396 (4)C129—H12D0.9800
C41—C461.398 (4)C129—H12E0.9800
C42—H420.9500C129—H12F0.9800
C42—C431.397 (5)C130—H13A0.9800
C43—H430.9500C130—H13B0.9800
C43—C441.376 (5)C130—H13C0.9800
C44—H440.9500C131—C1321.393 (4)
C44—C451.373 (5)C131—C1361.391 (4)
C45—H450.9500C132—H1320.9500
C45—C461.394 (4)C132—C1331.383 (4)
C46—H460.9500C133—H1330.9500
C47—C481.540 (4)C133—C1341.378 (5)
C47—C491.535 (5)C134—H1340.9500
C47—C501.539 (4)C134—C1351.376 (5)
C48—H48A0.9800C135—H1350.9500
C48—H48B0.9800C135—C1361.387 (4)
C48—H48C0.9800C136—H1360.9500
C49—H49A0.9800C137—H13D0.9900
C49—H49B0.9800C137—H13E0.9900
C49—H49C0.9800C137—C1381.514 (4)
C50—H50A0.9800C138—H1381.0000
C50—H50B0.9800C138—C1391.501 (4)
C50—H50C0.9800C139—H13F0.9900
C51—C521.400 (3)C139—H13G0.9900
C51—C561.395 (3)C121—C1221.376 (13)
C52—H520.9500C121—C1261.387 (13)
C52—C531.390 (3)C122—H1220.9500
C53—H530.9500C122—C1231.397 (7)
C53—C541.379 (4)C123—H1230.9500
C54—H540.9500C123—C1241.335 (12)
C54—C551.380 (4)C124—H1240.9500
C55—H550.9500C124—C1251.374 (12)
C55—C561.391 (4)C125—H1250.9500
C56—H560.9500C125—C1261.408 (7)
C57—H57A0.9900C126—H1260.9500
C57—H57B0.9900C161—C1621.394 (18)
C57—C581.502 (4)C161—C1661.389 (17)
C58—H581.0000C162—H1620.9275
C58—C591.504 (4)C162—C1631.390 (9)
C59—H59A0.9900C163—H1630.9228
C59—H59B0.9900C163—C1641.361 (17)
Si4—O101.6341 (18)C164—H1640.9500
Si4—C611.868 (3)C164—C1651.356 (16)
Si4—C671.884 (3)C165—H1650.9275
Si4—C711.873 (2)C165—C1661.401 (10)
O10—C771.407 (3)C166—H1660.9235
O11—H110.8400Si8—C1411.881 (2)
O11—C781.422 (3)Si8—C1471.897 (3)
O12—H12G0.8400Si8—C1511.879 (2)
O12—C791.433 (4)Si8—O221.638 (3)
C61—C621.405 (4)Si8—O321.73 (2)
C61—C661.388 (4)C141—C1421.390 (4)
C62—H620.9500C141—C1461.395 (4)
C62—C631.380 (4)C142—H1420.9500
C63—H630.9500C142—C1431.387 (4)
C63—C641.375 (6)C143—H1430.9500
C64—H640.9500C143—C1441.376 (5)
C64—C651.366 (6)C144—H1440.9500
C65—H650.9500C144—C1451.367 (4)
C65—C661.404 (5)C145—H1450.9500
C66—H660.9500C145—C1461.389 (4)
C67—C681.535 (4)C146—H1460.9500
C67—C691.529 (4)C147—C1481.534 (4)
C67—C701.542 (3)C147—C1491.528 (4)
C68—H68A0.9800C147—C1501.533 (4)
C68—H68B0.9800C148—H14A0.9800
C68—H68C0.9800C148—H14B0.9800
C69—H69A0.9800C148—H14C0.9800
C69—H69B0.9800C149—H14D0.9800
C69—H69C0.9800C149—H14E0.9800
C70—H70A0.9800C149—H14F0.9800
C70—H70B0.9800C150—H15A0.9800
C70—H70C0.9800C150—H15B0.9800
C71—C721.399 (4)C150—H15C0.9800
C71—C761.382 (4)C151—C1521.392 (4)
C72—H720.9500C151—C1561.404 (3)
C72—C731.384 (4)C152—H1520.9500
C73—H730.9500C152—C1531.397 (4)
C73—C741.381 (5)C153—H1530.9500
C74—H740.9500C153—C1541.367 (4)
C74—C751.368 (5)C154—H1540.9500
C75—H750.9500C154—C1551.381 (4)
C75—C761.379 (5)C155—H1550.9500
C76—H760.9500C155—C1561.390 (4)
C77—H77A0.9900C156—H1560.9500
C77—H77B0.9900O22—C1571.420 (5)
C77—C781.514 (4)C157—H15D0.9900
C78—H781.0000C157—H15E0.9900
C78—C791.507 (4)C157—C1581.507 (5)
C79—H79A0.9900O23—H230.8400
C79—H79B0.9900O23—C1581.432 (3)
Si5—O131.6474 (17)C158—H1581.0000
Si5—C811.874 (3)C158—C1591.517 (4)
Si5—C871.895 (3)C159—H15F0.9900
Si5—C911.876 (3)C159—H15G0.9900
O13—C971.434 (3)C159—O241.449 (4)
O14—H14G0.8400O24—H240.8400
O14—C981.441 (3)O32—C2571.44 (2)
O15—H15H0.8400C257—H25A0.9900
O15—C991.427 (3)C257—H25B0.9900
C81—C821.398 (4)C257—C2581.52 (2)
C81—C861.398 (4)O33—H330.8400
C82—H820.9500O33—C2581.43 (2)
C82—C831.392 (4)C258—H2581.0000
C83—H830.9500C258—C2591.47 (2)
C83—C841.374 (5)C259—H25C0.9900
C84—H840.9500C259—H25D0.9900
C84—C851.383 (4)C259—O341.45 (2)
C85—H850.9500O34—H341.01 (4)
C85—C861.385 (4)
O1—Si1—C1107.86 (10)C87—C88—H88B109.5
O1—Si1—C7104.13 (10)C87—C88—H88C109.5
O1—Si1—C11109.02 (9)H88A—C88—H88B109.5
C1—Si1—C7110.88 (11)H88A—C88—H88C109.5
C1—Si1—C11109.11 (10)H88B—C88—H88C109.5
C11—Si1—C7115.49 (11)C87—C89—H89A109.5
C17—O1—Si1122.24 (15)C87—C89—H89B109.5
C18—O2—H2109.5C87—C89—H89C109.5
C19—O3—H3A109.5H89A—C89—H89B109.5
C19—O3—H3B109.5H89A—C89—H89C109.5
C2—C1—Si1122.78 (19)H89B—C89—H89C109.5
C2—C1—C6117.2 (2)C87—C90—H90A109.5
C6—C1—Si1119.96 (19)C87—C90—H90B109.5
C1—C2—H2A119.2C87—C90—H90C109.5
C3—C2—C1121.6 (3)H90A—C90—H90B109.5
C3—C2—H2A119.2H90A—C90—H90C109.5
C2—C3—H3120.3H90B—C90—H90C109.5
C2—C3—C4119.5 (3)C92—C91—Si5119.14 (19)
C4—C3—H3120.3C92—C91—C96116.7 (2)
C3—C4—H4119.8C96—C91—Si5124.2 (2)
C5—C4—C3120.4 (3)C91—C92—H92119.0
C5—C4—H4119.8C93—C92—C91122.0 (3)
C4—C5—H5120.0C93—C92—H92119.0
C4—C5—C6119.9 (3)C92—C93—H93120.1
C6—C5—H5120.0C92—C93—C94119.8 (3)
C1—C6—H6119.3C94—C93—H93120.1
C5—C6—C1121.4 (3)C93—C94—H94120.3
C5—C6—H6119.3C95—C94—C93119.4 (3)
C8—C7—Si1111.52 (16)C95—C94—H94120.3
C8—C7—C9108.2 (2)C94—C95—H95119.7
C8—C7—C10110.0 (2)C94—C95—C96120.7 (3)
C9—C7—Si1107.47 (16)C96—C95—H95119.7
C10—C7—Si1111.49 (16)C91—C96—H96119.3
C10—C7—C9108.0 (2)C95—C96—C91121.4 (3)
C7—C8—H8A109.5C95—C96—H96119.3
C7—C8—H8B109.5O13—C97—H97A110.0
C7—C8—H8C109.5O13—C97—H97B110.0
H8A—C8—H8B109.5O13—C97—C98108.3 (2)
H8A—C8—H8C109.5H97A—C97—H97B108.4
H8B—C8—H8C109.5C98—C97—H97A110.0
C7—C9—H9A109.5C98—C97—H97B110.0
C7—C9—H9B109.5O14—C98—C97110.3 (2)
C7—C9—H9C109.5O14—C98—H98107.9
H9A—C9—H9B109.5O14—C98—C99108.7 (2)
H9A—C9—H9C109.5C97—C98—H98107.9
H9B—C9—H9C109.5C97—C98—C99113.9 (2)
C7—C10—H10G109.5C99—C98—H98107.9
C7—C10—H10H109.5O15—C99—C98111.2 (2)
C7—C10—H10I109.5O15—C99—H99A109.4
H10G—C10—H10H109.5O15—C99—H99B109.4
H10G—C10—H10I109.5C98—C99—H99A109.4
H10H—C10—H10I109.5C98—C99—H99B109.4
C12—C11—Si1118.92 (18)H99A—C99—H99B108.0
C16—C11—Si1124.13 (18)C101—Si6—C107110.08 (12)
C16—C11—C12116.9 (2)C101—Si6—C111106.80 (12)
C11—C12—H12119.0C111—Si6—C107115.81 (12)
C13—C12—C11122.1 (2)O16—Si6—C101112.65 (15)
C13—C12—H12119.0O16—Si6—C107100.80 (15)
C12—C13—H13120.3O16—Si6—C111110.80 (16)
C14—C13—C12119.5 (2)O216—Si6—C10197.3 (5)
C14—C13—H13120.3O216—Si6—C107115.8 (5)
C13—C14—H14120.0O216—Si6—C111109.1 (7)
C13—C14—C15120.0 (2)C102—C101—Si6122.0 (2)
C15—C14—H14120.0C102—C101—C106116.7 (3)
C14—C15—H15119.9C106—C101—Si6121.3 (2)
C14—C15—C16120.1 (2)C101—C102—H102119.2
C16—C15—H15119.9C103—C102—C101121.7 (3)
C11—C16—H16119.3C103—C102—H102119.2
C15—C16—C11121.4 (2)C102—C103—H103119.9
C15—C16—H16119.3C102—C103—C104120.2 (3)
O1—C17—H17A109.8C104—C103—H103119.9
O1—C17—H17B109.8C103—C104—H104120.1
O1—C17—C18109.33 (19)C105—C104—C103119.8 (3)
H17A—C17—H17B108.3C105—C104—H104120.1
C18—C17—H17A109.8C104—C105—H105119.9
C18—C17—H17B109.8C104—C105—C106120.2 (3)
O2—C18—C17108.8 (2)C106—C105—H105119.9
O2—C18—H18A108.4C101—C106—H106119.3
O2—C18—C19111.1 (2)C105—C106—C101121.5 (3)
C17—C18—H18A108.4C105—C106—H106119.3
C17—C18—C19111.6 (2)C108—C107—Si6108.1 (2)
C19—C18—H18A108.4C108—C107—C109108.1 (2)
O3—C19—C18112.2 (2)C109—C107—Si6110.72 (19)
O3—C19—H19A109.2C110—C107—Si6111.22 (19)
O3—C19—H19B109.2C110—C107—C108108.4 (2)
C18—C19—H19A109.2C110—C107—C109110.2 (2)
C18—C19—H19B109.2C107—C108—H10A109.5
H19A—C19—H19B107.9C107—C108—H10B109.5
O4—Si2—C21111.21 (11)C107—C108—H10C109.5
O4—Si2—C27106.04 (13)H10A—C108—H10B109.5
O4—Si2—C31104.90 (11)H10A—C108—H10C109.5
C21—Si2—C27115.08 (12)H10B—C108—H10C109.5
C21—Si2—C31109.24 (11)C107—C109—H10D109.5
C31—Si2—C27109.86 (12)C107—C109—H10E109.5
C37—O4—Si2131.25 (18)C107—C109—H10F109.5
C38—O5—H5A109.5H10D—C109—H10E109.5
C39—O6—H6A109.5H10D—C109—H10F109.5
C22—C21—Si2124.1 (2)H10E—C109—H10F109.5
C26—C21—Si2118.71 (19)C107—C110—H11A109.5
C26—C21—C22117.1 (2)C107—C110—H11B109.5
C21—C22—H22119.2C107—C110—H11C109.5
C23—C22—C21121.6 (3)H11A—C110—H11B109.5
C23—C22—H22119.2H11A—C110—H11C109.5
C22—C23—H23A120.0H11B—C110—H11C109.5
C24—C23—C22120.0 (3)C112—C111—Si6118.69 (19)
C24—C23—H23A120.0C116—C111—Si6124.7 (2)
C23—C24—H24A119.8C116—C111—C112116.6 (2)
C23—C24—C25120.4 (3)C111—C112—H112119.0
C25—C24—H24A119.8C113—C112—C111121.9 (3)
C24—C25—H25120.3C113—C112—H112119.0
C24—C25—C26119.5 (3)C112—C113—H113120.2
C26—C25—H25120.3C114—C113—C112119.7 (3)
C21—C26—C25121.4 (3)C114—C113—H113120.2
C21—C26—H26119.3C113—C114—H114120.2
C25—C26—H26119.3C115—C114—C113119.6 (2)
C28—C27—Si2111.3 (2)C115—C114—H114120.2
C29—C27—Si2111.3 (2)C114—C115—H115119.8
C29—C27—C28110.1 (3)C116—C115—C114120.4 (2)
C29—C27—C30108.8 (3)C116—C115—H115119.8
C30—C27—Si2107.8 (2)C111—C116—H116119.1
C30—C27—C28107.4 (2)C115—C116—C111121.8 (2)
C27—C28—H28A109.5C115—C116—H116119.1
C27—C28—H28B109.5C117—O16—Si6129.2 (3)
C27—C28—H28C109.5C118—O17—H17109.5
H28A—C28—H28B109.5C119—O18—H18109.5
H28A—C28—H28C109.5O16—C117—H11D109.6
H28B—C28—H28C109.5O16—C117—H11E109.6
C27—C29—H29A109.5O16—C117—C118110.4 (3)
C27—C29—H29B109.5H11D—C117—H11E108.1
C27—C29—H29C109.5C118—C117—H11D109.6
H29A—C29—H29B109.5C118—C117—H11E109.6
H29A—C29—H29C109.5O17—C118—C117109.3 (2)
H29B—C29—H29C109.5O17—C118—H118107.8
C27—C30—H30A109.5O17—C118—C119110.0 (3)
C27—C30—H30B109.5C117—C118—H118107.8
C27—C30—H30C109.5C117—C118—C119113.9 (3)
H30A—C30—H30B109.5C119—C118—H118107.8
H30A—C30—H30C109.5O18—C119—C118109.3 (3)
H30B—C30—H30C109.5O18—C119—H11F109.8
C32—C31—Si2123.29 (18)O18—C119—H11G109.8
C32—C31—C36117.0 (2)C118—C119—H11F109.8
C36—C31—Si2119.66 (19)C118—C119—H11G109.8
C31—C32—H32119.3H11F—C119—H11G108.3
C33—C32—C31121.4 (2)C217—O216—Si6131.8 (12)
C33—C32—H32119.3C218—O217—H217109.5
C32—C33—H33A119.7C219—O218—H218109.5
C34—C33—C32120.6 (3)O216—C217—H21A110.1
C34—C33—H33A119.7O216—C217—H21B110.1
C33—C34—H34A120.4O216—C217—C218108.2 (12)
C35—C34—C33119.2 (2)H21A—C217—H21B108.4
C35—C34—H34A120.4C218—C217—H21A110.1
C34—C35—H35120.0C218—C217—H21B110.1
C34—C35—C36120.0 (3)O217—C218—C217114.3 (14)
C36—C35—H35120.0O217—C218—H21C107.6
C31—C36—H36119.2O217—C218—C219111.0 (11)
C35—C36—C31121.7 (3)C217—C218—H21C107.6
C35—C36—H36119.2C217—C218—C219108.5 (11)
O4—C37—H37A109.7C219—C218—H21C107.6
O4—C37—H37B109.7O218—C219—C218113.6 (11)
O4—C37—C38109.9 (2)O218—C219—H21D108.9
H37A—C37—H37B108.2O218—C219—H21E108.9
C38—C37—H37A109.7C218—C219—H21D108.9
C38—C37—H37B109.7C218—C219—H21E108.9
O5—C38—C37106.9 (2)H21D—C219—H21E107.7
O5—C38—H38109.0O19—Si7—C127112.72 (12)
O5—C38—C39111.5 (2)O19—Si7—C131103.08 (10)
C37—C38—H38109.0O19—Si7—C121107.4 (3)
C39—C38—C37111.3 (3)O19—Si7—C161111.5 (5)
C39—C38—H38109.0C127—Si7—C161108.8 (8)
O6—C39—C38109.7 (2)C131—Si7—C127109.51 (12)
O6—C39—H39A109.7C131—Si7—C161111.2 (11)
O6—C39—H39B109.7C121—Si7—C127115.4 (4)
C38—C39—H39A109.7C121—Si7—C131108.0 (6)
C38—C39—H39B109.7C137—O19—Si7132.15 (17)
H39A—C39—H39B108.2C138—O20—H20109.5
O7—Si3—C41110.06 (10)C139—O21—H21109.5
O7—Si3—C47110.64 (12)C128—C127—Si7111.0 (2)
O7—Si3—C51103.04 (10)C128—C127—C129108.2 (3)
C41—Si3—C47114.59 (12)C128—C127—C130108.7 (2)
C51—Si3—C41108.23 (11)C129—C127—Si7107.4 (2)
C51—Si3—C47109.62 (11)C130—C127—Si7112.86 (19)
C57—O7—Si3123.53 (18)C130—C127—C129108.5 (2)
C58—O8—H8109.5C127—C128—H12A109.5
C59—O9—H9109.5C127—C128—H12B109.5
C42—C41—Si3125.7 (2)C127—C128—H12C109.5
C42—C41—C46116.9 (2)H12A—C128—H12B109.5
C46—C41—Si3117.33 (18)H12A—C128—H12C109.5
C41—C42—H42119.5H12B—C128—H12C109.5
C41—C42—C43121.0 (3)C127—C129—H12D109.5
C43—C42—H42119.5C127—C129—H12E109.5
C42—C43—H43119.7C127—C129—H12F109.5
C44—C43—C42120.6 (3)H12D—C129—H12E109.5
C44—C43—H43119.7H12D—C129—H12F109.5
C43—C44—H44120.2H12E—C129—H12F109.5
C45—C44—C43119.7 (3)C127—C130—H13A109.5
C45—C44—H44120.2C127—C130—H13B109.5
C44—C45—H45120.1C127—C130—H13C109.5
C44—C45—C46119.9 (3)H13A—C130—H13B109.5
C46—C45—H45120.1H13A—C130—H13C109.5
C41—C46—H46119.1H13B—C130—H13C109.5
C45—C46—C41121.9 (3)C132—C131—Si7121.33 (19)
C45—C46—H46119.1C136—C131—Si7121.6 (2)
C48—C47—Si3107.4 (2)C136—C131—C132117.0 (2)
C48—C47—C50107.7 (3)C131—C132—H132119.1
C49—C47—Si3109.6 (2)C133—C132—C131121.9 (3)
C49—C47—C48109.7 (3)C133—C132—H132119.1
C49—C47—C50108.8 (3)C132—C133—H133120.0
C50—C47—Si3113.6 (2)C134—C133—C132120.0 (3)
C47—C48—H48A109.5C134—C133—H133120.0
C47—C48—H48B109.5C133—C134—H134120.3
C47—C48—H48C109.5C135—C134—C133119.4 (3)
H48A—C48—H48B109.5C135—C134—H134120.3
H48A—C48—H48C109.5C134—C135—H135119.7
H48B—C48—H48C109.5C134—C135—C136120.5 (3)
C47—C49—H49A109.5C136—C135—H135119.7
C47—C49—H49B109.5C131—C136—H136119.4
C47—C49—H49C109.5C135—C136—C131121.2 (3)
H49A—C49—H49B109.5C135—C136—H136119.4
H49A—C49—H49C109.5O19—C137—H13D109.5
H49B—C49—H49C109.5O19—C137—H13E109.5
C47—C50—H50A109.5O19—C137—C138110.5 (2)
C47—C50—H50B109.5H13D—C137—H13E108.1
C47—C50—H50C109.5C138—C137—H13D109.5
H50A—C50—H50B109.5C138—C137—H13E109.5
H50A—C50—H50C109.5O20—C138—C137113.3 (2)
H50B—C50—H50C109.5O20—C138—H138106.6
C52—C51—Si3121.94 (18)O20—C138—C139112.9 (2)
C56—C51—Si3120.62 (18)C137—C138—H138106.6
C56—C51—C52117.4 (2)C139—C138—C137110.4 (2)
C51—C52—H52119.4C139—C138—H138106.6
C53—C52—C51121.2 (2)O21—C139—C138113.1 (2)
C53—C52—H52119.4O21—C139—H13F109.0
C52—C53—H53120.1O21—C139—H13G109.0
C54—C53—C52119.9 (2)C138—C139—H13F109.0
C54—C53—H53120.1C138—C139—H13G109.0
C53—C54—H54119.9H13F—C139—H13G107.8
C53—C54—C55120.2 (2)C122—C121—Si7125.0 (9)
C55—C54—H54119.9C122—C121—C126117.0 (8)
C54—C55—H55120.1C126—C121—Si7118.0 (8)
C54—C55—C56119.7 (2)C121—C122—H122119.0
C56—C55—H55120.1C121—C122—C123122.1 (7)
C51—C56—H56119.3C123—C122—H122119.0
C55—C56—C51121.4 (2)C122—C123—H123119.6
C55—C56—H56119.3C124—C123—C122120.8 (7)
O7—C57—H57A109.5C124—C123—H123119.6
O7—C57—H57B109.5C123—C124—H124120.6
O7—C57—C58110.7 (2)C123—C124—C125118.9 (8)
H57A—C57—H57B108.1C125—C124—H124120.6
C58—C57—H57A109.5C124—C125—H125119.4
C58—C57—H57B109.5C124—C125—C126121.2 (6)
O8—C58—C57108.8 (2)C126—C125—H125119.4
O8—C58—H58108.4C121—C126—C125119.9 (6)
O8—C58—C59111.2 (2)C121—C126—H126120.0
C57—C58—H58108.4C125—C126—H126120.0
C57—C58—C59111.5 (2)C162—C161—Si7122.8 (13)
C59—C58—H58108.4C166—C161—Si7118.9 (11)
O9—C59—C58110.4 (2)C166—C161—C162117.6 (15)
O9—C59—H59A109.6C161—C162—H162119.4
O9—C59—H59B109.6C163—C162—C161120.1 (10)
C58—C59—H59A109.6C163—C162—H162120.4
C58—C59—H59B109.6C162—C163—H163120.3
H59A—C59—H59B108.1C164—C163—C162121.6 (10)
O10—Si4—C61101.57 (11)C164—C163—H163118.0
O10—Si4—C67110.92 (11)C163—C164—H164120.4
O10—Si4—C71109.34 (11)C165—C164—C163119.1 (15)
C61—Si4—C67111.91 (12)C165—C164—H164120.4
C61—Si4—C71107.76 (11)C164—C165—H165119.9
C71—Si4—C67114.51 (11)C164—C165—C166120.8 (10)
C77—O10—Si4135.04 (18)C166—C165—H165119.3
C78—O11—H11109.5C161—C166—C165120.6 (10)
C79—O12—H12G109.5C161—C166—H166120.9
C62—C61—Si4121.6 (2)C165—C166—H166118.4
C66—C61—Si4121.0 (2)C141—Si8—C147115.86 (11)
C66—C61—C62117.2 (3)C151—Si8—C141110.26 (11)
C61—C62—H62119.2C151—Si8—C147108.95 (11)
C63—C62—C61121.7 (3)O22—Si8—C141109.4 (2)
C63—C62—H62119.2O22—Si8—C147102.70 (14)
C62—C63—H63120.1O22—Si8—C151109.29 (17)
C64—C63—C62119.8 (3)O32—Si8—C141107.4 (14)
C64—C63—H63120.1O32—Si8—C147112.0 (11)
C63—C64—H64119.8O32—Si8—C151101.4 (13)
C65—C64—C63120.4 (3)C142—C141—Si8121.35 (19)
C65—C64—H64119.8C142—C141—C146116.6 (2)
C64—C65—H65120.0C146—C141—Si8121.89 (19)
C64—C65—C66120.0 (3)C141—C142—H142119.2
C66—C65—H65120.0C143—C142—C141121.5 (3)
C61—C66—C65121.0 (3)C143—C142—H142119.2
C61—C66—H66119.5C142—C143—H143119.7
C65—C66—H66119.5C144—C143—C142120.5 (3)
C68—C67—Si4111.97 (18)C144—C143—H143119.7
C68—C67—C70108.0 (2)C143—C144—H144120.4
C69—C67—Si4110.89 (19)C145—C144—C143119.2 (3)
C69—C67—C68109.1 (2)C145—C144—H144120.4
C69—C67—C70110.0 (2)C144—C145—H145119.8
C70—C67—Si4106.87 (17)C144—C145—C146120.4 (3)
C67—C68—H68A109.5C146—C145—H145119.8
C67—C68—H68B109.5C141—C146—H146119.2
C67—C68—H68C109.5C145—C146—C141121.6 (3)
H68A—C68—H68B109.5C145—C146—H146119.2
H68A—C68—H68C109.5C148—C147—Si8111.54 (19)
H68B—C68—H68C109.5C149—C147—Si8111.03 (18)
C67—C69—H69A109.5C149—C147—C148108.8 (3)
C67—C69—H69B109.5C149—C147—C150109.0 (2)
C67—C69—H69C109.5C150—C147—Si8107.82 (19)
H69A—C69—H69B109.5C150—C147—C148108.5 (2)
H69A—C69—H69C109.5C147—C148—H14A109.5
H69B—C69—H69C109.5C147—C148—H14B109.5
C67—C70—H70A109.5C147—C148—H14C109.5
C67—C70—H70B109.5H14A—C148—H14B109.5
C67—C70—H70C109.5H14A—C148—H14C109.5
H70A—C70—H70B109.5H14B—C148—H14C109.5
H70A—C70—H70C109.5C147—C149—H14D109.5
H70B—C70—H70C109.5C147—C149—H14E109.5
C72—C71—Si4123.8 (2)C147—C149—H14F109.5
C76—C71—Si4119.5 (2)H14D—C149—H14E109.5
C76—C71—C72116.3 (2)H14D—C149—H14F109.5
C71—C72—H72118.9H14E—C149—H14F109.5
C73—C72—C71122.2 (3)C147—C150—H15A109.5
C73—C72—H72118.9C147—C150—H15B109.5
C72—C73—H73120.2C147—C150—H15C109.5
C74—C73—C72119.7 (3)H15A—C150—H15B109.5
C74—C73—H73120.2H15A—C150—H15C109.5
C73—C74—H74120.6H15B—C150—H15C109.5
C75—C74—C73118.9 (3)C152—C151—Si8119.24 (19)
C75—C74—H74120.6C152—C151—C156116.8 (2)
C74—C75—H75119.4C156—C151—Si8123.78 (18)
C74—C75—C76121.3 (3)C151—C152—H152119.1
C76—C75—H75119.4C151—C152—C153121.7 (2)
C71—C76—H76119.2C153—C152—H152119.1
C75—C76—C71121.6 (3)C152—C153—H153120.0
C75—C76—H76119.2C154—C153—C152120.0 (3)
O10—C77—H77A110.3C154—C153—H153120.0
O10—C77—H77B110.3C153—C154—H154120.1
O10—C77—C78107.3 (2)C153—C154—C155119.9 (2)
H77A—C77—H77B108.5C155—C154—H154120.1
C78—C77—H77A110.3C154—C155—H155119.9
C78—C77—H77B110.3C154—C155—C156120.2 (2)
O11—C78—C77110.1 (2)C156—C155—H155119.9
O11—C78—H78109.2C151—C156—H156119.4
O11—C78—C79107.1 (2)C155—C156—C151121.3 (2)
C77—C78—H78109.2C155—C156—H156119.4
C79—C78—C77112.0 (2)C157—O22—Si8124.8 (3)
C79—C78—H78109.2O22—C157—H15D109.7
O12—C79—C78109.9 (3)O22—C157—H15E109.7
O12—C79—H79A109.7O22—C157—C158109.8 (3)
O12—C79—H79B109.7H15D—C157—H15E108.2
C78—C79—H79A109.7C158—C157—H15D109.7
C78—C79—H79B109.7C158—C157—H15E109.7
H79A—C79—H79B108.2C158—O23—H23109.5
O13—Si5—C81110.14 (10)C157—C158—H158108.7
O13—Si5—C87104.69 (11)C157—C158—C159113.0 (3)
O13—Si5—C91108.45 (11)O23—C158—C157110.1 (2)
C81—Si5—C87112.28 (12)O23—C158—H158108.7
C81—Si5—C91109.87 (12)O23—C158—C159107.4 (2)
C91—Si5—C87111.23 (12)C159—C158—H158108.7
C97—O13—Si5125.71 (15)C158—C159—H15F109.7
C98—O14—H14G109.5C158—C159—H15G109.7
C99—O15—H15H109.5H15F—C159—H15G108.2
C82—C81—Si5122.1 (2)O24—C159—C158110.0 (3)
C86—C81—Si5120.9 (2)O24—C159—H15F109.7
C86—C81—C82117.0 (2)O24—C159—H15G109.7
C81—C82—H82119.4C159—O24—H24109.5
C83—C82—C81121.2 (3)C257—O32—Si8139 (3)
C83—C82—H82119.4O32—C257—H25A108.1
C82—C83—H83119.9O32—C257—H25B108.1
C84—C83—C82120.3 (3)O32—C257—C258117 (2)
C84—C83—H83119.9H25A—C257—H25B107.3
C83—C84—H84120.1C258—C257—H25A108.1
C83—C84—C85119.9 (3)C258—C257—H25B108.1
C85—C84—H84120.1C258—O33—H33109.5
C84—C85—H85120.1C257—C258—H258108.5
C84—C85—C86119.8 (3)O33—C258—C257110.6 (19)
C86—C85—H85120.1O33—C258—H258108.5
C81—C86—H86119.1O33—C258—C259107.2 (18)
C85—C86—C81121.9 (3)C259—C258—C257113.4 (19)
C85—C86—H86119.1C259—C258—H258108.5
C88—C87—Si5110.93 (19)C258—C259—H25C109.1
C88—C87—C90109.0 (3)C258—C259—H25D109.1
C89—C87—Si5110.1 (2)H25C—C259—H25D107.8
C89—C87—C88108.1 (3)O34—C259—C258112 (2)
C89—C87—C90108.7 (3)O34—C259—H25C109.1
C90—C87—Si5110.0 (2)O34—C259—H25D109.1
C87—C88—H88A109.5C259—O34—H3488 (3)
Si1—O1—C17—C18167.75 (17)C82—C81—C86—C850.8 (4)
Si1—C1—C2—C3177.2 (3)C82—C83—C84—C851.6 (5)
Si1—C1—C6—C5177.56 (19)C83—C84—C85—C861.2 (5)
Si1—C11—C12—C13176.1 (2)C84—C85—C86—C810.0 (5)
Si1—C11—C16—C15176.55 (18)C86—C81—C82—C830.4 (4)
O1—Si1—C1—C2157.6 (2)C87—Si5—O13—C97154.7 (2)
O1—Si1—C1—C624.6 (2)C87—Si5—C81—C82117.4 (2)
O1—Si1—C7—C850.27 (19)C87—Si5—C81—C8662.1 (2)
O1—Si1—C7—C968.17 (18)C87—Si5—C91—C92115.1 (2)
O1—Si1—C7—C10173.62 (17)C87—Si5—C91—C9662.9 (2)
O1—Si1—C11—C1274.4 (2)C91—Si5—O13—C9786.4 (2)
O1—Si1—C11—C16102.0 (2)C91—Si5—C81—C827.0 (3)
O1—C17—C18—O267.1 (3)C91—Si5—C81—C86173.6 (2)
O1—C17—C18—C1955.9 (3)C91—Si5—C87—C88164.3 (2)
O2—C18—C19—O356.6 (3)C91—Si5—C87—C8976.0 (2)
C1—Si1—O1—C1769.9 (2)C91—Si5—C87—C9043.7 (3)
C1—Si1—C7—C8166.02 (17)C91—C92—C93—C940.3 (5)
C1—Si1—C7—C947.58 (19)C92—C91—C96—C950.7 (4)
C1—Si1—C7—C1070.63 (19)C92—C93—C94—C950.1 (5)
C1—Si1—C11—C1243.1 (2)C93—C94—C95—C960.1 (5)
C1—Si1—C11—C16140.4 (2)C94—C95—C96—C910.3 (4)
C1—C2—C3—C40.7 (5)C96—C91—C92—C930.7 (4)
C2—C1—C6—C50.4 (4)C97—C98—C99—O1562.3 (3)
C2—C3—C4—C50.4 (6)Si6—C101—C102—C103177.0 (2)
C3—C4—C5—C60.0 (5)Si6—C101—C106—C105176.8 (2)
C4—C5—C6—C10.0 (4)Si6—C111—C112—C113179.3 (2)
C6—C1—C2—C30.7 (4)Si6—C111—C116—C115179.5 (2)
C7—Si1—O1—C17172.24 (18)Si6—O16—C117—C11892.6 (4)
C7—Si1—C1—C289.0 (2)Si6—O216—C217—C218163.6 (14)
C7—Si1—C1—C688.8 (2)C101—Si6—C107—C10854.5 (2)
C7—Si1—C11—C12168.82 (18)C101—Si6—C107—C109172.7 (2)
C7—Si1—C11—C1614.7 (2)C101—Si6—C107—C11064.4 (2)
C11—Si1—O1—C1748.5 (2)C101—Si6—C111—C11247.3 (2)
C11—Si1—C1—C239.3 (3)C101—Si6—C111—C116133.9 (2)
C11—Si1—C1—C6142.91 (19)C101—Si6—O16—C11790.8 (3)
C11—Si1—C7—C869.22 (19)C101—Si6—O216—C21774.5 (16)
C11—Si1—C7—C9172.34 (16)C101—C102—C103—C1040.0 (5)
C11—Si1—C7—C1054.1 (2)C102—C101—C106—C1050.7 (4)
C11—C12—C13—C141.0 (4)C102—C103—C104—C1050.3 (5)
C12—C11—C16—C150.0 (3)C103—C104—C105—C1060.1 (5)
C12—C13—C14—C150.6 (4)C104—C105—C106—C1010.4 (4)
C13—C14—C15—C160.0 (4)C106—C101—C102—C1030.4 (4)
C14—C15—C16—C110.4 (4)C107—Si6—C101—C10295.3 (2)
C16—C11—C12—C130.6 (4)C107—Si6—C101—C10682.0 (2)
C17—C18—C19—O3178.2 (2)C107—Si6—C111—C112170.2 (2)
Si2—O4—C37—C38132.7 (2)C107—Si6—C111—C11610.9 (3)
Si2—C21—C22—C23178.1 (2)C107—Si6—O16—C117152.0 (3)
Si2—C21—C26—C25178.5 (2)C107—Si6—O216—C217169.0 (13)
Si2—C31—C32—C33178.8 (2)C111—Si6—C101—C10231.1 (2)
Si2—C31—C36—C35178.5 (2)C111—Si6—C101—C106151.5 (2)
O4—Si2—C21—C22105.1 (2)C111—Si6—C107—C108175.7 (2)
O4—Si2—C21—C2673.5 (2)C111—Si6—C107—C10966.0 (2)
O4—Si2—C27—C2856.7 (2)C111—Si6—C107—C11056.8 (2)
O4—Si2—C27—C29179.9 (2)C111—Si6—O16—C11728.8 (4)
O4—Si2—C27—C3060.9 (2)C111—Si6—O216—C21736.2 (17)
O4—Si2—C31—C32161.0 (2)C111—C112—C113—C1140.1 (4)
O4—Si2—C31—C3621.0 (2)C112—C111—C116—C1150.7 (4)
O4—C37—C38—O5178.8 (2)C112—C113—C114—C1150.3 (4)
O4—C37—C38—C3959.2 (3)C113—C114—C115—C1160.0 (4)
O5—C38—C39—O667.9 (3)C114—C115—C116—C1110.5 (4)
C21—Si2—O4—C3710.9 (3)C116—C111—C112—C1130.3 (4)
C21—Si2—C27—C2866.7 (3)O16—Si6—C101—C102153.0 (2)
C21—Si2—C27—C2956.5 (2)O16—Si6—C101—C10629.7 (3)
C21—Si2—C27—C30175.77 (19)O16—Si6—C107—C10864.7 (2)
C21—Si2—C31—C3241.7 (3)O16—Si6—C107—C10953.6 (2)
C21—Si2—C31—C36140.3 (2)O16—Si6—C107—C110176.4 (2)
C21—C22—C23—C240.7 (4)O16—Si6—C111—C11275.8 (3)
C22—C21—C26—C250.2 (4)O16—Si6—C111—C116103.0 (2)
C22—C23—C24—C250.4 (4)O16—C117—C118—O17173.4 (3)
C23—C24—C25—C260.0 (4)O16—C117—C118—C11963.1 (4)
C24—C25—C26—C210.1 (4)O17—C118—C119—O1857.1 (3)
C26—C21—C22—C230.5 (4)C117—C118—C119—O1866.1 (3)
C27—Si2—O4—C37114.9 (3)O216—Si6—C101—C102143.7 (7)
C27—Si2—C21—C2215.5 (3)O216—Si6—C101—C10639.0 (7)
C27—Si2—C21—C26165.9 (2)O216—Si6—C107—C10854.6 (7)
C27—Si2—C31—C3285.4 (2)O216—Si6—C107—C10963.7 (7)
C27—Si2—C31—C3692.5 (2)O216—Si6—C107—C110173.5 (7)
C31—Si2—O4—C37128.9 (3)O216—Si6—C111—C11256.9 (5)
C31—Si2—C21—C22139.6 (2)O216—Si6—C111—C116121.9 (5)
C31—Si2—C21—C2641.8 (2)O216—C217—C218—O217179.0 (13)
C31—Si2—C27—C28169.5 (2)O216—C217—C218—C21956.5 (15)
C31—Si2—C27—C2967.2 (2)O217—C218—C219—O21846.6 (18)
C31—Si2—C27—C3052.0 (2)C217—C218—C219—O218173.0 (10)
C31—C32—C33—C340.1 (4)Si7—O19—C137—C138168.6 (2)
C32—C31—C36—C350.5 (4)Si7—C131—C132—C133179.4 (2)
C32—C33—C34—C351.3 (4)Si7—C131—C136—C135178.9 (3)
C33—C34—C35—C361.6 (4)Si7—C121—C122—C123179.4 (8)
C34—C35—C36—C310.7 (5)Si7—C121—C126—C125178.8 (6)
C36—C31—C32—C330.8 (4)Si7—C161—C162—C163175.3 (15)
C37—C38—C39—O6172.8 (2)Si7—C161—C166—C165175.2 (14)
Si3—O7—C57—C58155.52 (19)O19—Si7—C127—C128175.0 (2)
Si3—C41—C42—C43179.8 (3)O19—Si7—C127—C12956.8 (2)
Si3—C41—C46—C45179.6 (2)O19—Si7—C127—C13062.7 (2)
Si3—C51—C52—C53179.39 (19)O19—Si7—C131—C132153.1 (2)
Si3—C51—C56—C55179.7 (2)O19—Si7—C131—C13626.9 (3)
O7—Si3—C41—C42113.9 (2)O19—Si7—C121—C122119.3 (10)
O7—Si3—C41—C4665.6 (2)O19—Si7—C121—C12660.1 (11)
O7—Si3—C47—C4857.9 (2)O19—C137—C138—O2080.5 (3)
O7—Si3—C47—C49177.1 (2)O19—C137—C138—C13947.3 (3)
O7—Si3—C47—C5061.1 (3)O20—C138—C139—O2157.1 (3)
O7—Si3—C51—C52157.82 (19)C127—Si7—O19—C13745.9 (3)
O7—Si3—C51—C5622.5 (2)C127—Si7—C131—C13286.7 (2)
O7—C57—C58—O866.9 (3)C127—Si7—C131—C13693.3 (3)
O7—C57—C58—C5956.1 (3)C127—Si7—C121—C1227.3 (14)
O8—C58—C59—O964.6 (3)C127—Si7—C121—C126173.3 (8)
C41—Si3—O7—C5755.5 (2)C131—Si7—O19—C137163.9 (3)
C41—Si3—C47—C48176.9 (2)C131—Si7—C127—C12860.9 (2)
C41—Si3—C47—C4957.8 (2)C131—Si7—C127—C12957.3 (2)
C41—Si3—C47—C5064.1 (3)C131—Si7—C127—C130176.82 (19)
C41—Si3—C51—C5241.3 (2)C131—Si7—C121—C122130.2 (11)
C41—Si3—C51—C56139.1 (2)C131—Si7—C121—C12650.5 (10)
C41—C42—C43—C440.4 (5)C131—C132—C133—C1340.2 (5)
C42—C41—C46—C450.8 (4)C132—C131—C136—C1351.1 (5)
C42—C43—C44—C450.2 (5)C132—C133—C134—C1350.3 (5)
C43—C44—C45—C460.4 (5)C133—C134—C135—C1360.7 (6)
C44—C45—C46—C410.7 (4)C134—C135—C136—C1311.2 (6)
C46—C41—C42—C430.7 (4)C136—C131—C132—C1330.6 (4)
C47—Si3—O7—C5772.2 (2)C137—C138—C139—O21174.9 (2)
C47—Si3—C41—C4211.6 (3)C121—Si7—O19—C13782.2 (6)
C47—Si3—C41—C46168.93 (19)C121—Si7—C127—C12861.2 (6)
C47—Si3—C51—C5284.4 (2)C121—Si7—C127—C129179.3 (6)
C47—Si3—C51—C5695.3 (2)C121—Si7—C127—C13061.1 (6)
C51—Si3—O7—C57170.7 (2)C121—Si7—C131—C13239.7 (4)
C51—Si3—C41—C42134.2 (2)C121—Si7—C131—C136140.3 (4)
C51—Si3—C41—C4646.3 (2)C121—C122—C123—C1240.8 (15)
C51—Si3—C47—C4855.0 (3)C122—C121—C126—C1251.8 (15)
C51—Si3—C47—C4964.1 (2)C122—C123—C124—C1250.8 (17)
C51—Si3—C47—C50174.0 (2)C123—C124—C125—C1261.4 (16)
C51—C52—C53—C540.3 (4)C124—C125—C126—C1211.9 (12)
C52—C51—C56—C550.6 (4)C126—C121—C122—C1231.2 (16)
C52—C53—C54—C550.7 (4)C161—Si7—O19—C13776.8 (12)
C53—C54—C55—C561.0 (4)C161—Si7—C127—C12860.8 (10)
C54—C55—C56—C510.4 (4)C161—Si7—C127—C129179.0 (10)
C56—C51—C52—C531.0 (3)C161—Si7—C127—C13061.5 (10)
C57—C58—C59—O9173.7 (2)C161—Si7—C131—C13233.6 (6)
Si4—O10—C77—C78163.62 (19)C161—Si7—C131—C136146.4 (6)
Si4—C61—C62—C63173.3 (2)C161—C162—C163—C1644 (3)
Si4—C61—C66—C65174.1 (3)C162—C161—C166—C1655 (4)
Si4—C71—C72—C73171.8 (2)C162—C163—C164—C1653 (3)
Si4—C71—C76—C75172.2 (3)C163—C164—C165—C1662 (3)
O10—Si4—C61—C62162.8 (2)C164—C165—C166—C1613 (3)
O10—Si4—C61—C6612.2 (2)C166—C161—C162—C1635 (4)
O10—Si4—C67—C68170.9 (2)Si8—C141—C142—C143174.8 (3)
O10—Si4—C67—C6967.1 (2)Si8—C141—C146—C145174.2 (2)
O10—Si4—C67—C7052.8 (2)Si8—C151—C152—C153174.7 (2)
O10—Si4—C71—C72177.7 (2)Si8—C151—C156—C155173.65 (19)
O10—Si4—C71—C768.8 (3)Si8—O22—C157—C158129.9 (4)
O10—C77—C78—O1173.0 (3)Si8—O32—C257—C258152 (4)
O10—C77—C78—C79167.9 (3)C141—Si8—C147—C14850.2 (3)
O11—C78—C79—O1265.3 (3)C141—Si8—C147—C14971.3 (2)
C61—Si4—O10—C77165.2 (3)C141—Si8—C147—C150169.29 (19)
C61—Si4—C67—C6858.2 (2)C141—Si8—C151—C152120.3 (2)
C61—Si4—C67—C69179.71 (19)C141—Si8—C151—C15664.4 (2)
C61—Si4—C67—C7059.9 (2)C141—Si8—O22—C15740.0 (4)
C61—Si4—C71—C7272.7 (2)C141—Si8—O32—C25733 (5)
C61—Si4—C71—C76100.8 (3)C141—C142—C143—C1440.4 (5)
C61—C62—C63—C640.8 (5)C142—C141—C146—C1451.9 (4)
C62—C61—C66—C651.1 (4)C142—C143—C144—C1450.2 (5)
C62—C63—C64—C651.1 (6)C143—C144—C145—C1460.3 (5)
C63—C64—C65—C661.8 (6)C144—C145—C146—C1411.4 (4)
C64—C65—C66—C610.7 (5)C146—C141—C142—C1431.4 (4)
C66—C61—C62—C631.8 (4)C147—Si8—C141—C142129.3 (2)
C67—Si4—O10—C7746.1 (3)C147—Si8—C141—C14654.7 (3)
C67—Si4—C61—C6278.8 (2)C147—Si8—C151—C152111.5 (2)
C67—Si4—C61—C66106.2 (2)C147—Si8—C151—C15663.7 (2)
C67—Si4—C71—C7252.6 (3)C147—Si8—O22—C157163.6 (3)
C67—Si4—C71—C76134.0 (3)C147—Si8—O32—C257162 (4)
C71—Si4—O10—C7781.1 (3)C151—Si8—C141—C1425.0 (3)
C71—Si4—C61—C6247.9 (2)C151—Si8—C141—C146179.0 (2)
C71—Si4—C61—C66127.1 (2)C151—Si8—C147—C148175.2 (2)
C71—Si4—C67—C6864.8 (2)C151—Si8—C147—C14953.6 (2)
C71—Si4—C67—C6957.3 (2)C151—Si8—C147—C15065.7 (2)
C71—Si4—C67—C70177.12 (17)C151—Si8—O22—C15780.8 (4)
C71—C72—C73—C741.0 (5)C151—Si8—O32—C25782 (5)
C72—C71—C76—C751.8 (5)C151—C152—C153—C1540.7 (5)
C72—C73—C74—C750.0 (5)C152—C151—C156—C1551.7 (4)
C73—C74—C75—C760.0 (6)C152—C153—C154—C1551.5 (4)
C74—C75—C76—C710.9 (6)C153—C154—C155—C1560.7 (4)
C76—C71—C72—C731.8 (4)C154—C155—C156—C1510.9 (4)
C77—C78—C79—O12174.0 (3)C156—C151—C152—C1530.9 (4)
Si5—O13—C97—C98161.09 (16)O22—Si8—C141—C142115.2 (2)
Si5—C81—C82—C83179.0 (2)O22—Si8—C141—C14660.8 (3)
Si5—C81—C86—C85178.7 (2)O22—Si8—C147—C14869.0 (3)
Si5—C91—C92—C93177.4 (2)O22—Si8—C147—C149169.4 (3)
Si5—C91—C96—C95177.3 (2)O22—Si8—C147—C15050.1 (3)
O13—Si5—C81—C82126.4 (2)O22—Si8—C151—C1520.0 (3)
O13—Si5—C81—C8654.2 (2)O22—Si8—C151—C156175.2 (2)
O13—Si5—C87—C8847.4 (2)O22—C157—C158—O2363.0 (4)
O13—Si5—C87—C89167.1 (2)O22—C157—C158—C15957.1 (4)
O13—Si5—C87—C9073.2 (3)C157—C158—C159—O24172.8 (3)
O13—Si5—C91—C920.5 (2)O23—C158—C159—O2465.6 (3)
O13—Si5—C91—C96177.5 (2)O32—Si8—C141—C142104.6 (12)
O13—C97—C98—O1462.9 (3)O32—Si8—C141—C14671.3 (12)
O13—C97—C98—C9959.6 (3)O32—Si8—C147—C14873.4 (16)
O14—C98—C99—O15174.36 (19)O32—Si8—C147—C149165.0 (16)
C81—Si5—O13—C9733.8 (2)O32—Si8—C147—C15045.7 (16)
C81—Si5—C87—C8872.1 (3)O32—Si8—C151—C1526.8 (13)
C81—Si5—C87—C8947.6 (3)O32—Si8—C151—C156178.0 (13)
C81—Si5—C87—C90167.3 (2)O32—C257—C258—O33164 (3)
C81—Si5—C91—C92119.9 (2)O32—C257—C258—C25944 (4)
C81—Si5—C91—C9662.0 (2)C257—C258—C259—O34165 (3)
C81—C82—C83—C840.8 (5)O33—C258—C259—O3473 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2···O180.842.022.840 (3)166
O2—H2···O2180.842.062.796 (9)146
O3—H3A···O230.841.932.757 (3)167
O5—H5A···O90.841.822.659 (3)174
O6—H6A···O14i0.841.872.701 (3)168
O8—H8···O60.842.062.812 (3)149
O9—H9···O240.842.142.835 (5)140
O11—H11···O60.841.952.787 (3)177
O12—H12G···O240.842.082.867 (4)155
O14—H14G···O130.842.422.838 (2)111
O15—H15H···O21ii0.841.852.679 (3)169
O17—H17···O120.841.862.639 (3)154
O18—H18···O150.841.902.722 (3)164
O218—H218···O150.841.802.630 (10)171
O20—H20···O50.841.992.785 (3)157
O21—H21···O80.841.892.731 (3)175
O23—H23···O170.841.862.689 (3)171
O24—H24···O20.841.922.727 (5)161
C119—H11G···O30.992.453.283 (4)141
C138—H138···O3i1.002.503.314 (3)138
Symmetry codes: (i) x1, y, z; (ii) x+1, y, z.
(S)-1-O-t-butyldiphenylsilylpropane-2,3-diol (2) top
Crystal data top
C19H26O3SiF(000) = 1424
Mr = 330.49Dx = 1.184 Mg m3
Triclinic, P1Melting point: 334 K
a = 14.7922 (10) ÅMo Kα radiation, λ = 0.71073 Å
b = 15.6306 (10) ÅCell parameters from 9308 reflections
c = 17.2048 (11) Åθ = 2.9–27.6°
α = 110.901 (2)°µ = 0.14 mm1
β = 91.705 (2)°T = 173 K
γ = 92.851 (2)°Block, colourless
V = 3706.8 (4) Å30.6 × 0.45 × 0.37 mm
Z = 8
Data collection top
Bruker PHOTON-100 CMOS
diffractometer
28468 reflections with I > 2σ(I)
Radiation source: sealedtubeRint = 0.034
ω scansθmax = 27.6°, θmin = 2.8°
Absorption correction: multi-scan
(SADABS; Krause et al., 2015)
h = 1919
Tmin = 0.907, Tmax = 0.950k = 2020
120838 measured reflectionsl = 2222
34177 independent reflections
Refinement top
Refinement on F2Hydrogen site location: mixed
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.046 w = 1/[σ2(Fo2) + (0.0633P)2 + 0.5751P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.118(Δ/σ)max = 0.001
S = 1.03Δρmax = 0.33 e Å3
34177 reflectionsΔρmin = 0.25 e Å3
1857 parametersAbsolute structure: Flack x determined using 11980 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013
272 restraintsAbsolute structure parameter: 0.008 (18)
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Si10.61557 (5)0.63297 (5)0.22560 (5)0.02855 (17)
O10.66840 (14)0.57278 (14)0.27224 (13)0.0346 (5)
O20.68848 (16)0.54615 (18)0.42796 (15)0.0452 (6)
H20.7059970.5299530.4672220.068*
O30.7951 (2)0.3905 (2)0.3604 (2)0.0606 (7)
H3A0.7470640.3787650.3805690.091*0.639 (6)
H3B0.7958460.4191770.4120290.091*0.361 (6)
C10.5524 (2)0.7205 (2)0.30591 (19)0.0340 (7)
C20.5274 (3)0.8011 (2)0.2966 (2)0.0483 (9)
H2A0.5447750.8137730.2489510.058*
C30.4777 (3)0.8633 (3)0.3555 (3)0.0658 (12)
H30.4607690.9176200.3477940.079*
C40.4529 (3)0.8457 (3)0.4257 (3)0.0593 (11)
H40.4188410.8879370.4662640.071*
C50.4777 (2)0.7673 (3)0.4366 (2)0.0474 (8)
H50.4610460.7554820.4849060.057*
C60.5269 (2)0.7051 (2)0.3775 (2)0.0390 (7)
H60.5435870.6509480.3858670.047*
C70.5347 (2)0.5462 (2)0.14620 (19)0.0329 (6)
C80.5829 (3)0.4621 (2)0.0930 (2)0.0455 (8)
H8A0.5380380.4157540.0566360.068*
H8B0.6151100.4365590.1294170.068*
H8C0.6262390.4803490.0588930.068*
C90.4620 (2)0.5143 (3)0.1936 (2)0.0460 (8)
H9A0.4190540.4689040.1536710.069*
H9B0.4296370.5671020.2272580.069*
H9C0.4909550.4866170.2300130.069*
C100.4867 (2)0.5889 (3)0.0898 (2)0.0431 (8)
H10G0.4378280.5459500.0559620.065*
H10H0.5304070.6020390.0531520.065*
H10I0.4612500.6461100.1242620.065*
C110.7015 (2)0.6934 (2)0.18167 (19)0.0302 (6)
C120.7529 (2)0.7704 (2)0.2364 (2)0.0393 (7)
H120.7404560.7923580.2937710.047*
C130.8208 (2)0.8154 (2)0.2096 (2)0.0448 (8)
H130.8552300.8664990.2484630.054*
C140.8384 (2)0.7856 (3)0.1261 (2)0.0442 (8)
H140.8841200.8169290.1068310.053*
C150.7891 (2)0.7102 (2)0.0708 (2)0.0428 (8)
H150.8014970.6890470.0133570.051*
C160.7218 (2)0.6651 (2)0.0981 (2)0.0352 (7)
H160.6884970.6133060.0589690.042*
C170.7433 (2)0.6106 (2)0.3306 (2)0.0371 (7)
H17A0.7293340.6713980.3705230.045*
H17B0.7973990.6189930.3009400.045*
C180.7625 (2)0.5474 (2)0.3769 (2)0.0402 (7)
H18A0.8184730.5723680.4138190.048*
C190.7781 (3)0.4516 (3)0.3180 (3)0.0518 (9)
H19A0.7240080.4273000.2795180.062*
H19B0.8302990.4544470.2841520.062*
Si20.38999 (6)0.35632 (6)0.76076 (5)0.0347 (2)
Si30.10055 (6)0.64607 (6)0.24174 (5)0.03348 (18)
O40.31610 (19)0.39614 (18)0.71207 (16)0.0540 (7)
O50.2475 (2)0.3925 (2)0.50721 (17)0.0603 (7)
H5A0.2722910.4183540.4773980.090*
O60.24708 (17)0.58801 (16)0.60938 (16)0.0470 (6)
H6A0.2226460.6348520.6398870.071*
O70.17269 (16)0.60173 (17)0.28903 (15)0.0436 (6)
O80.19451 (16)0.60092 (19)0.45560 (15)0.0473 (6)
H80.2100190.5757940.4892590.071*
O90.33162 (19)0.4687 (2)0.4118 (2)0.0656 (8)
H90.3882310.4781680.4178910.098*
C210.4449 (2)0.2565 (2)0.6864 (2)0.0383 (7)
C220.4248 (3)0.1642 (2)0.6775 (2)0.0518 (9)
H220.3817590.1509420.7121780.062*
C230.4654 (3)0.0927 (3)0.6204 (3)0.0601 (10)
H23A0.4497320.0311860.6154600.072*
C240.5276 (3)0.1105 (3)0.5714 (3)0.0622 (10)
H24A0.5561680.0611600.5324760.075*
C250.5506 (3)0.2006 (3)0.5770 (3)0.0598 (10)
H250.5940130.2126320.5420220.072*
C260.5086 (3)0.2720 (3)0.6348 (2)0.0480 (9)
H260.5240770.3332460.6389130.058*
C270.3270 (3)0.3309 (3)0.8451 (2)0.0497 (9)
C280.2433 (3)0.2642 (3)0.8079 (3)0.0764 (14)
H28A0.2070590.2592760.8530600.115*
H28B0.2630800.2035750.7747540.115*
H28C0.2065550.2872990.7722130.115*
C290.3890 (4)0.2924 (4)0.8948 (3)0.0764 (14)
H29A0.3539990.2757610.9353160.115*
H29B0.4374780.3387930.9241240.115*
H29C0.4156170.2377560.8568490.115*
C300.2927 (3)0.4218 (3)0.9033 (3)0.0674 (12)
H30A0.2603480.4110850.9481720.101*
H30B0.2515840.4459340.8715400.101*
H30C0.3443520.4662510.9271510.101*
C310.4776 (2)0.4533 (2)0.8092 (2)0.0355 (7)
C320.5650 (2)0.4409 (2)0.8342 (2)0.0476 (9)
H320.5821680.3806880.8260390.057*
C330.6269 (3)0.5145 (3)0.8707 (3)0.0533 (9)
H33A0.6858870.5043100.8874590.064*
C340.6044 (3)0.6023 (3)0.8830 (2)0.0478 (9)
H34A0.6478000.6525670.9070770.057*
C350.5185 (3)0.6169 (2)0.8602 (3)0.0529 (9)
H350.5017100.6775550.8696130.064*
C360.4561 (3)0.5430 (2)0.8233 (2)0.0462 (8)
H360.3970950.5540030.8072420.055*
C370.2802 (3)0.3611 (3)0.6287 (3)0.0555 (10)
H37A0.2165140.3376720.6272910.067*
H37B0.3152450.3093670.5954640.067*
C380.2840 (3)0.4340 (3)0.5911 (2)0.0481 (8)
H380.3486790.4553080.5903930.058*
C390.2321 (3)0.5149 (3)0.6409 (2)0.0495 (9)
H39A0.1665640.4963960.6362780.059*
H39B0.2527280.5361090.7003480.059*
C410.0410 (2)0.7390 (2)0.3209 (2)0.0376 (7)
C420.0494 (3)0.8323 (3)0.3337 (3)0.0599 (11)
H420.0880480.8533780.3002260.072*
C430.0020 (4)0.8950 (3)0.3950 (3)0.0744 (15)
H430.0088100.9583490.4026460.089*
C440.0542 (3)0.8671 (3)0.4442 (3)0.0634 (12)
H440.0864810.9105650.4855410.076*
C450.0636 (3)0.7758 (3)0.4334 (2)0.0518 (9)
H450.1024300.7556470.4672510.062*
C460.0162 (2)0.7130 (2)0.3729 (2)0.0419 (8)
H460.0229330.6500480.3665910.050*
C470.1578 (3)0.6825 (3)0.1614 (2)0.0495 (9)
C480.1987 (4)0.5973 (3)0.0999 (3)0.0744 (14)
H48A0.2293750.6141190.0571570.112*
H48B0.1503140.5497210.0733590.112*
H48C0.2425620.5739710.1299960.112*
C490.0878 (3)0.7182 (4)0.1151 (3)0.0726 (13)
H49A0.1171550.7347540.0716870.109*
H49B0.0619520.7723840.1544820.109*
H49C0.0393600.6702510.0895140.109*
C500.2359 (3)0.7568 (3)0.1986 (3)0.0706 (13)
H50A0.2628500.7729220.1538580.106*
H50B0.2821460.7332000.2261430.106*
H50C0.2122280.8114950.2392520.106*
C510.0160 (2)0.5479 (2)0.18866 (18)0.0318 (6)
C520.0714 (2)0.5610 (2)0.1654 (2)0.0380 (7)
H520.0892580.6216080.1765800.046*
C530.1335 (2)0.4869 (2)0.1261 (2)0.0446 (8)
H530.1930970.4972110.1109430.054*
C540.1083 (3)0.3993 (2)0.1094 (2)0.0457 (8)
H540.1507830.3488250.0827340.055*
C550.0225 (3)0.3839 (2)0.1308 (2)0.0467 (8)
H550.0053440.3229100.1188230.056*
C560.0396 (2)0.4577 (2)0.1701 (2)0.0418 (8)
H560.0991690.4464660.1845650.050*
C570.2420 (3)0.6539 (3)0.3485 (2)0.0524 (9)
H57A0.2199770.7141000.3821060.063*
H57B0.2954090.6650440.3192210.063*
C580.2690 (2)0.6044 (3)0.4045 (2)0.0461 (8)
H580.3215300.6402620.4418630.055*
C590.2974 (3)0.5106 (3)0.3569 (2)0.0552 (10)
H59A0.2448480.4724430.3228810.066*
H59B0.3447840.5145870.3186560.066*
Si40.37456 (6)0.86218 (6)0.77683 (6)0.03321 (19)
O100.41874 (16)0.76503 (16)0.72834 (16)0.0457 (6)
O110.4219 (2)0.6208 (2)0.56680 (16)0.0578 (7)
H110.3700890.6068870.5790220.087*
O120.5586 (2)0.49972 (19)0.5625 (2)0.0663 (8)
H12G0.5194130.4857980.5228530.099*
C610.2884 (2)0.8274 (2)0.8391 (2)0.0393 (7)
C620.2184 (3)0.8830 (4)0.8747 (3)0.0618 (10)
H620.2177530.9423650.8712750.074*
C630.1505 (3)0.8545 (4)0.9144 (3)0.0793 (12)
H630.1034530.8934470.9381070.095*
C640.1516 (4)0.7686 (5)0.9194 (3)0.0839 (12)
H640.1039480.7477260.9453990.101*
C650.2190 (4)0.7139 (4)0.8882 (4)0.0842 (13)
H650.2197570.6556680.8939250.101*
C660.2890 (3)0.7425 (3)0.8467 (3)0.0597 (11)
H660.3361690.7033160.8241570.072*
C670.4626 (2)0.9501 (2)0.8451 (2)0.0414 (8)
C680.4201 (3)1.0367 (3)0.9009 (3)0.0672 (13)
H68A0.4670781.0781890.9392700.101*
H68B0.3733051.0198750.9329300.101*
H68C0.3928081.0675970.8663230.101*
C690.5325 (3)0.9768 (3)0.7928 (3)0.0579 (10)
H69A0.5803121.0184820.8296530.087*
H69B0.5028741.0075010.7591770.087*
H69C0.5590500.9215110.7559770.087*
C700.5096 (3)0.9068 (3)0.9015 (2)0.0473 (8)
H70A0.5572870.9501500.9369100.071*
H70B0.5365280.8504930.8669980.071*
H70C0.4650480.8919690.9365770.071*
C710.3122 (2)0.8996 (2)0.6994 (2)0.0366 (7)
C720.2693 (3)0.9814 (2)0.7197 (3)0.0521 (9)
H720.2772701.0247840.7749160.063*
C730.2157 (3)1.0020 (3)0.6627 (3)0.0611 (11)
H730.1867191.0581770.6788000.073*
C740.2044 (3)0.9403 (3)0.5820 (3)0.0631 (10)
H740.1685000.9538490.5417330.076*
C750.2453 (4)0.8598 (4)0.5608 (3)0.0763 (12)
H750.2365290.8164170.5056260.092*
C760.2994 (3)0.8400 (3)0.6179 (2)0.0656 (11)
H760.3286160.7838880.6008170.079*
C770.4973 (2)0.7387 (2)0.6848 (2)0.0482 (9)
H77A0.5508540.7519830.7241640.058*
H77B0.5069090.7728280.6467180.058*
C780.4843 (2)0.6368 (2)0.6357 (2)0.0432 (7)
H780.4605340.6044940.6723960.052*
C790.5709 (3)0.5980 (3)0.6008 (3)0.0650 (10)
H79A0.5902140.6242210.5589120.078*
H79B0.6189110.6145930.6458820.078*
Si50.88899 (6)0.87732 (6)0.77004 (5)0.0360 (2)
O130.97184 (15)0.81163 (15)0.73036 (13)0.0368 (5)
O141.13413 (17)0.7200 (2)0.68654 (16)0.0551 (7)
H14G1.1155220.7426040.7348690.083*
O150.93514 (15)0.61301 (17)0.54848 (15)0.0422 (5)
H15H0.9560500.5819330.5028340.063*
C810.8096 (2)0.8807 (2)0.6847 (2)0.0392 (7)
C820.7860 (3)0.9629 (3)0.6773 (2)0.0521 (9)
H820.8114121.0194700.7162350.062*
C830.7256 (3)0.9632 (3)0.6136 (3)0.0642 (11)
H830.7102981.0198690.6096630.077*
C840.6883 (3)0.8827 (3)0.5568 (3)0.0594 (11)
H840.6472310.8835700.5136350.071*
C850.7102 (3)0.8003 (3)0.5620 (2)0.0546 (10)
H850.6840590.7443290.5225830.066*
C860.7707 (3)0.7992 (3)0.6249 (2)0.0486 (8)
H860.7860300.7419620.6274210.058*
C870.8329 (3)0.8232 (3)0.8404 (3)0.0569 (9)
C880.8145 (4)0.7199 (3)0.7953 (3)0.0772 (13)
H88A0.7842760.6934750.8322180.116*
H88B0.8719410.6913650.7794120.116*
H88C0.7753860.7085600.7451350.116*
C890.7422 (3)0.8633 (4)0.8654 (3)0.0762 (13)
H89A0.7124750.8327300.8995770.114*
H89B0.7037240.8537730.8152930.114*
H89C0.7517210.9291330.8975230.114*
C900.8941 (4)0.8410 (5)0.9179 (3)0.0868 (14)
H90A0.8633260.8168420.9561170.130*
H90B0.9079860.9071460.9454770.130*
H90C0.9505520.8103450.9019370.130*
C910.9387 (2)0.9961 (2)0.8319 (2)0.0414 (8)
C921.0319 (3)1.0137 (3)0.8372 (2)0.0482 (9)
H921.0685460.9657270.8072360.058*
C931.0738 (3)1.0983 (3)0.8845 (3)0.0634 (11)
H931.1378521.1081790.8869860.076*
C941.0203 (4)1.1684 (3)0.9284 (3)0.0645 (12)
H941.0479131.2268280.9615060.077*
C950.9289 (4)1.1539 (3)0.9240 (2)0.0625 (12)
H950.8928271.2022470.9541950.075*
C960.8877 (3)1.0696 (3)0.8762 (2)0.0525 (9)
H960.8235111.0611640.8732080.063*
C971.0121 (2)0.8006 (2)0.6532 (2)0.0399 (7)
H97A1.0546180.8540170.6599800.048*
H97B0.9645740.7967380.6101440.048*
C981.0621 (2)0.7141 (2)0.6268 (2)0.0398 (7)
H981.0898080.7072680.5727640.048*
C991.0020 (2)0.6284 (2)0.6137 (2)0.0440 (8)
H99A1.0396720.5748300.6000240.053*
H99B0.9719290.6345260.6658880.053*
Si60.88543 (6)0.36523 (7)0.77272 (6)0.0399 (2)
C1010.9447 (2)0.2703 (3)0.6969 (2)0.0443 (8)
C1020.9536 (3)0.1857 (3)0.7070 (3)0.0554 (10)
H1020.9266510.1750950.7524480.066*
C1031.0004 (3)0.1182 (3)0.6524 (3)0.0677 (12)
H1031.0053420.0615910.6604960.081*
C1041.0406 (3)0.1315 (4)0.5858 (3)0.0686 (12)
H1041.0729780.0843770.5482570.082*
C1051.0333 (3)0.2132 (4)0.5743 (3)0.0634 (12)
H1051.0609980.2229080.5288010.076*
C1060.9859 (3)0.2818 (3)0.6285 (2)0.0505 (9)
H1060.9810660.3377840.6192320.061*
C1070.9692 (2)0.4479 (3)0.8512 (2)0.0443 (8)
C1081.0420 (3)0.4801 (3)0.8038 (3)0.0660 (12)
H10A1.0833990.5274230.8436720.099*
H10B1.0127640.5055390.7657220.099*
H10C1.0761150.4279060.7718940.099*
C1090.9226 (3)0.5327 (3)0.9071 (3)0.0632 (11)
H10D0.9680350.5763530.9455410.095*
H10E0.8771790.5136550.9390490.095*
H10F0.8929690.5619790.8723030.095*
C1101.0164 (3)0.4022 (3)0.9052 (2)0.0526 (9)
H11A1.0637410.4449940.9416230.079*
H11B1.0436920.3468900.8692130.079*
H11C0.9718810.3852970.9391610.079*
C1110.7940 (2)0.3106 (2)0.8163 (2)0.0382 (7)
C1120.7374 (2)0.2386 (3)0.7610 (2)0.0490 (9)
H1120.7474760.2183600.7031810.059*
C1130.6670 (3)0.1957 (3)0.7882 (2)0.0507 (9)
H1130.6291140.1476870.7493200.061*
C1140.6528 (2)0.2234 (2)0.8714 (2)0.0453 (8)
H1140.6053480.1940530.8906200.054*
C1150.7071 (2)0.2938 (2)0.9277 (2)0.0439 (8)
H1150.6968350.3128730.9854450.053*
C1160.7763 (2)0.3368 (2)0.9004 (2)0.0383 (7)
H1160.8128830.3854520.9399400.046*
O160.8417 (6)0.4387 (4)0.7320 (4)0.0349 (14)0.639 (6)
O170.6631 (2)0.3712 (2)0.5665 (2)0.0351 (9)0.639 (6)
H170.6425140.4223610.5734580.053*0.639 (6)
O180.7808 (2)0.5152 (3)0.5617 (2)0.0365 (10)0.639 (6)
H180.8239770.5535550.5651150.055*0.639 (6)
C1170.7545 (3)0.4342 (4)0.6937 (3)0.0369 (12)0.639 (6)
H11D0.7353070.4971980.7052630.044*0.639 (6)
H11E0.7103340.4020680.7175670.044*0.639 (6)
C1180.7548 (3)0.3847 (5)0.6016 (4)0.0323 (12)0.639 (6)
H1180.7772490.3226640.5921050.039*0.639 (6)
C1190.8158 (4)0.4304 (4)0.5574 (4)0.0369 (13)0.639 (6)
H11F0.8777110.4415810.5838450.044*0.639 (6)
H11G0.8190050.3898870.4984130.044*0.639 (6)
O2160.8400 (12)0.4074 (7)0.7100 (8)0.038 (3)0.361 (6)
O2170.7059 (6)0.3947 (5)0.5278 (5)0.052 (2)0.361 (6)
H2170.6906660.3394650.5193850.078*0.361 (6)
O2180.7718 (5)0.5805 (6)0.5872 (5)0.0456 (19)0.361 (6)
H2180.8246330.5934110.5764660.068*0.361 (6)
C2170.7710 (6)0.3719 (6)0.6490 (7)0.037 (2)0.361 (6)
H21A0.7114750.3784260.6747180.044*0.361 (6)
H21B0.7779060.3058600.6181630.044*0.361 (6)
C2180.7762 (9)0.4253 (7)0.5891 (8)0.037 (2)0.361 (6)
H21C0.8349510.4136850.5610830.044*0.361 (6)
C2190.7754 (7)0.5249 (6)0.6376 (6)0.045 (2)0.361 (6)
H21D0.7223310.5357340.6728570.055*0.361 (6)
H21E0.8305910.5444040.6751740.055*0.361 (6)
Si70.13650 (6)0.15854 (6)0.26029 (6)0.0368 (2)
O190.08991 (17)0.25227 (17)0.31634 (19)0.0538 (7)
O200.0589 (2)0.3915 (2)0.49084 (18)0.0664 (8)
H200.1137620.3829330.4812500.100*
O210.02271 (17)0.52272 (16)0.41232 (17)0.0481 (6)
H210.0745110.5498340.4246740.072*
C1270.0525 (2)0.0717 (3)0.1852 (2)0.0461 (8)
C1280.0994 (4)0.0110 (3)0.1285 (3)0.0765 (14)
H12A0.0551670.0517810.0863720.115*
H12B0.1248360.0442670.1618360.115*
H12C0.1481120.0100400.1009960.115*
C1290.0071 (3)0.1189 (4)0.1309 (3)0.0729 (14)
H12D0.0368250.0752130.0906190.109*
H12E0.0533840.1400390.1010410.109*
H12F0.0241390.1715850.1664330.109*
C1300.0219 (3)0.0371 (3)0.2291 (3)0.0591 (11)
H13A0.0639520.0073570.1873490.089*
H13B0.0549920.0889930.2633840.089*
H13C0.0057000.0075330.2647180.089*
C1310.2204 (2)0.2007 (2)0.2014 (2)0.0389 (7)
C1320.2978 (3)0.1546 (3)0.1727 (3)0.0588 (10)
H1320.3080140.1005060.1839270.071*
C1330.3603 (3)0.1845 (4)0.1286 (3)0.0693 (12)
H1330.4128680.1518140.1106100.083*
C1340.3461 (3)0.2621 (3)0.1108 (3)0.0666 (12)
H1340.3878420.2825580.0792360.080*
C1350.2715 (4)0.3091 (3)0.1389 (4)0.0750 (14)
H1350.2618260.3632620.1276120.090*
C1360.2096 (3)0.2793 (3)0.1837 (3)0.0609 (11)
H1360.1583310.3136620.2029130.073*
C1370.0098 (2)0.2678 (2)0.3592 (2)0.0447 (8)
H13D0.0055640.2291150.3938900.054*
H13E0.0429870.2500920.3186880.054*
C1380.0074 (2)0.3677 (2)0.4142 (2)0.0444 (8)
H1380.0571380.3776900.4289250.053*
C1390.0310 (3)0.4281 (2)0.3665 (2)0.0482 (8)
H13F0.0942030.4190490.3493290.058*
H13G0.0089950.4094170.3152970.058*
C1210.1993 (15)0.1186 (9)0.3330 (10)0.0376 (14)0.570 (8)
C1220.1834 (7)0.0340 (6)0.3411 (6)0.068 (3)0.570 (8)
H1220.1361210.0071360.3075770.081*0.570 (8)
C1230.2346 (8)0.0076 (7)0.3968 (7)0.084 (3)0.570 (8)
H1230.2239360.0519390.3989290.100*0.570 (8)
C1240.2984 (14)0.0655 (10)0.4471 (10)0.069 (5)0.570 (8)
H1240.3307880.0482070.4871630.083*0.570 (8)
C1250.3177 (6)0.1482 (6)0.4421 (5)0.063 (2)0.570 (8)
H1250.3655180.1878230.4764000.076*0.570 (8)
C1260.2668 (5)0.1762 (5)0.3855 (5)0.057 (2)0.570 (8)
H1260.2792860.2356560.3836460.069*0.570 (8)
C1610.197 (2)0.1048 (13)0.3299 (12)0.0376 (14)0.430 (8)
C1620.2406 (7)0.0233 (6)0.2982 (6)0.049 (3)0.430 (8)
H1620.2354870.0107110.2415460.059*0.430 (8)
C1630.2886 (8)0.0092 (5)0.3511 (7)0.055 (3)0.430 (8)
H1630.3114610.0667480.3313920.066*0.430 (8)
C1640.3001 (15)0.0386 (12)0.4336 (11)0.048 (4)0.430 (8)
H1640.3355390.0160710.4682150.058*0.430 (8)
C1650.2604 (10)0.1190 (8)0.4663 (6)0.061 (3)0.430 (8)
H1650.2622250.1505190.5233080.074*0.430 (8)
C1660.2111 (7)0.1540 (5)0.4146 (5)0.043 (2)0.430 (8)
H1660.1828980.2081490.4383770.051*0.430 (8)
Si80.63071 (6)0.09366 (6)0.21977 (6)0.0367 (2)
C1410.7026 (2)0.0863 (2)0.3084 (2)0.0391 (7)
C1420.6960 (3)0.0105 (3)0.3320 (2)0.0522 (9)
H1420.6568820.0410220.3002630.063*
C1430.7449 (4)0.0080 (3)0.4008 (3)0.0684 (13)
H1430.7394630.0453840.4149870.082*
C1440.8007 (3)0.0808 (3)0.4485 (2)0.0581 (10)
H1440.8331080.0788600.4963310.070*
C1450.8096 (3)0.1562 (3)0.4271 (2)0.0575 (10)
H1450.8486710.2073160.4597930.069*
C1460.7620 (3)0.1588 (3)0.3579 (3)0.0555 (10)
H1460.7698730.2118500.3434470.067*
C1470.6945 (3)0.1242 (3)0.1387 (2)0.0476 (8)
C1480.7573 (4)0.2109 (3)0.1787 (3)0.0800 (16)
H14A0.7827800.2299280.1349940.120*
H14B0.8065750.1981090.2115070.120*
H14C0.7228290.2601940.2151500.120*
C1490.7496 (3)0.0455 (3)0.0881 (3)0.0651 (11)
H14D0.7875730.0655300.0511910.098*
H14E0.7085560.0066110.0545870.098*
H14F0.7882700.0270430.1258100.098*
C1500.6246 (3)0.1431 (4)0.0803 (3)0.0681 (12)
H15A0.6557750.1568010.0361990.102*
H15B0.5907190.1956240.1119440.102*
H15C0.5825980.0888900.0552550.102*
C1510.5607 (2)0.0168 (2)0.1670 (2)0.0352 (7)
C1520.4671 (2)0.0163 (3)0.1619 (3)0.0499 (9)
H1520.4391870.0391700.1896240.060*
C1530.4128 (3)0.0952 (3)0.1170 (3)0.0577 (10)
H1530.3488060.0928470.1146580.069*
C1540.4511 (3)0.1750 (3)0.0768 (2)0.0512 (9)
H1540.4138510.2282680.0457030.061*
C1550.5436 (3)0.1793 (2)0.0807 (2)0.0438 (8)
H1550.5702550.2355700.0528910.053*
C1560.5980 (2)0.1012 (2)0.1256 (2)0.0396 (7)
H1560.6618490.1047590.1283980.047*
O220.5669 (6)0.1792 (5)0.2528 (7)0.0367 (17)0.712 (5)
O230.6352 (2)0.3223 (2)0.40032 (19)0.0387 (9)0.712 (5)
H230.6448700.3301940.4508460.058*0.712 (5)
O240.5185 (18)0.4556 (6)0.3799 (14)0.049 (3)0.712 (5)
H240.5728580.4755890.3843830.073*0.712 (5)
C1570.5224 (5)0.2010 (5)0.3285 (7)0.0412 (17)0.712 (5)
H15D0.5449470.1641440.3604730.049*0.712 (5)
H15E0.4563760.1862630.3167310.049*0.712 (5)
C1580.5403 (3)0.3012 (3)0.3784 (3)0.0360 (10)0.712 (5)
H1580.5063440.3168650.4306300.043*0.712 (5)
C1590.5114 (4)0.3618 (3)0.3307 (3)0.0389 (11)0.712 (5)
H15F0.5496250.3512720.2823140.047*0.712 (5)
H15G0.4477760.3436890.3091330.047*0.712 (5)
O320.5482 (15)0.1686 (14)0.2607 (18)0.035 (3)0.288 (5)
O330.4371 (8)0.3243 (8)0.4423 (6)0.073 (3)0.288 (5)
H330.4449820.2835890.4626180.109*0.288 (5)
O340.520 (4)0.4560 (16)0.394 (3)0.047 (7)0.288 (5)
H340.5666330.4915040.4014870.071*0.288 (5)
C2570.5002 (17)0.1990 (13)0.3359 (17)0.047 (4)0.288 (5)
H25A0.5395930.1947730.3817920.057*0.288 (5)
H25B0.4460030.1566700.3290740.057*0.288 (5)
C2580.4702 (9)0.2961 (8)0.3609 (8)0.053 (3)0.288 (5)
H2580.4199120.2968730.3210420.064*0.288 (5)
C2590.5441 (10)0.3636 (10)0.3599 (11)0.056 (3)0.288 (5)
H25C0.5980670.3559430.3916340.067*0.288 (5)
H25D0.5608260.3504920.3016530.067*0.288 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Si10.0304 (4)0.0278 (4)0.0281 (4)0.0011 (3)0.0011 (3)0.0113 (3)
O10.0352 (11)0.0346 (11)0.0369 (12)0.0016 (9)0.0064 (9)0.0178 (10)
O20.0449 (13)0.0543 (15)0.0437 (14)0.0014 (11)0.0075 (11)0.0276 (12)
O30.0475 (15)0.0623 (17)0.093 (2)0.0166 (13)0.0075 (16)0.0512 (17)
C10.0363 (16)0.0310 (15)0.0320 (16)0.0047 (12)0.0005 (13)0.0091 (13)
C20.064 (2)0.0353 (18)0.047 (2)0.0072 (16)0.0142 (18)0.0159 (15)
C30.091 (3)0.037 (2)0.068 (3)0.016 (2)0.025 (2)0.0125 (19)
C40.065 (3)0.046 (2)0.050 (2)0.0039 (18)0.0179 (19)0.0037 (18)
C50.046 (2)0.053 (2)0.0361 (18)0.0063 (16)0.0053 (15)0.0088 (16)
C60.0405 (17)0.0421 (17)0.0325 (16)0.0039 (14)0.0006 (13)0.0119 (14)
C70.0339 (15)0.0303 (15)0.0339 (16)0.0020 (12)0.0001 (12)0.0113 (13)
C80.053 (2)0.0330 (17)0.0441 (19)0.0014 (15)0.0002 (16)0.0070 (15)
C90.0434 (19)0.0441 (19)0.049 (2)0.0121 (15)0.0010 (16)0.0169 (16)
C100.0394 (18)0.050 (2)0.0411 (19)0.0049 (15)0.0114 (15)0.0196 (16)
C110.0313 (15)0.0280 (14)0.0339 (15)0.0031 (12)0.0004 (12)0.0142 (12)
C120.0450 (18)0.0352 (17)0.0354 (17)0.0049 (14)0.0009 (14)0.0112 (14)
C130.0426 (18)0.0385 (17)0.054 (2)0.0095 (14)0.0021 (16)0.0198 (16)
C140.0408 (18)0.0468 (19)0.054 (2)0.0024 (15)0.0068 (16)0.0288 (17)
C150.0440 (18)0.048 (2)0.0407 (18)0.0031 (15)0.0074 (15)0.0213 (16)
C160.0365 (16)0.0347 (16)0.0343 (16)0.0000 (13)0.0004 (13)0.0128 (13)
C170.0350 (16)0.0395 (17)0.0376 (17)0.0048 (13)0.0078 (13)0.0165 (14)
C180.0322 (16)0.0487 (19)0.0462 (19)0.0017 (14)0.0062 (14)0.0260 (16)
C190.050 (2)0.051 (2)0.064 (2)0.0146 (17)0.0010 (18)0.0312 (19)
Si20.0376 (5)0.0293 (4)0.0362 (5)0.0013 (4)0.0064 (4)0.0115 (4)
Si30.0362 (4)0.0321 (4)0.0310 (4)0.0016 (3)0.0018 (3)0.0107 (3)
O40.0633 (17)0.0463 (14)0.0455 (14)0.0178 (12)0.0205 (12)0.0082 (12)
O50.0712 (19)0.0585 (17)0.0473 (15)0.0053 (14)0.0138 (14)0.0155 (13)
O60.0477 (14)0.0405 (13)0.0506 (14)0.0138 (11)0.0018 (11)0.0127 (11)
O70.0414 (13)0.0448 (13)0.0400 (13)0.0023 (10)0.0096 (10)0.0106 (11)
O80.0437 (13)0.0617 (16)0.0355 (13)0.0139 (11)0.0026 (10)0.0146 (11)
O90.0458 (15)0.084 (2)0.077 (2)0.0226 (15)0.0080 (14)0.0384 (17)
C210.0378 (17)0.0323 (16)0.0421 (18)0.0020 (13)0.0110 (14)0.0111 (14)
C220.066 (2)0.0347 (16)0.051 (2)0.0034 (16)0.0124 (17)0.0117 (15)
C230.073 (2)0.0389 (17)0.059 (2)0.0109 (16)0.0165 (18)0.0065 (15)
C240.064 (2)0.0471 (18)0.056 (2)0.0217 (17)0.0205 (17)0.0059 (16)
C250.050 (2)0.062 (2)0.051 (2)0.0089 (18)0.0044 (17)0.0002 (18)
C260.046 (2)0.0392 (18)0.048 (2)0.0006 (15)0.0048 (16)0.0033 (16)
C270.053 (2)0.047 (2)0.048 (2)0.0079 (17)0.0046 (17)0.0180 (17)
C280.070 (3)0.057 (3)0.087 (3)0.024 (2)0.017 (3)0.010 (2)
C290.096 (4)0.087 (3)0.062 (3)0.005 (3)0.003 (3)0.048 (3)
C300.060 (3)0.064 (3)0.061 (3)0.011 (2)0.014 (2)0.002 (2)
C310.0413 (17)0.0296 (15)0.0361 (17)0.0013 (13)0.0022 (13)0.0128 (13)
C320.0442 (19)0.0345 (17)0.059 (2)0.0030 (15)0.0059 (17)0.0113 (16)
C330.0396 (19)0.052 (2)0.060 (2)0.0009 (16)0.0083 (17)0.0124 (18)
C340.055 (2)0.0403 (19)0.0412 (19)0.0135 (16)0.0012 (16)0.0081 (15)
C350.067 (3)0.0320 (18)0.059 (2)0.0023 (17)0.0054 (19)0.0167 (17)
C360.049 (2)0.0316 (17)0.056 (2)0.0024 (15)0.0086 (17)0.0154 (16)
C370.053 (2)0.047 (2)0.059 (2)0.0014 (17)0.0222 (19)0.0119 (18)
C380.0436 (19)0.049 (2)0.048 (2)0.0044 (16)0.0099 (16)0.0126 (16)
C390.0412 (19)0.061 (2)0.049 (2)0.0146 (17)0.0000 (16)0.0224 (18)
C410.0424 (17)0.0339 (16)0.0342 (16)0.0014 (13)0.0073 (13)0.0104 (13)
C420.100 (3)0.0367 (19)0.045 (2)0.005 (2)0.004 (2)0.0158 (17)
C430.133 (5)0.035 (2)0.053 (2)0.022 (2)0.005 (3)0.0110 (18)
C440.080 (3)0.062 (3)0.039 (2)0.028 (2)0.002 (2)0.0034 (19)
C450.047 (2)0.060 (2)0.0411 (19)0.0133 (17)0.0010 (16)0.0086 (17)
C460.0417 (18)0.0419 (18)0.0393 (18)0.0044 (14)0.0012 (14)0.0111 (15)
C470.054 (2)0.050 (2)0.044 (2)0.0105 (17)0.0029 (16)0.0173 (17)
C480.089 (3)0.070 (3)0.058 (3)0.002 (3)0.036 (2)0.014 (2)
C490.083 (3)0.099 (4)0.054 (2)0.008 (3)0.002 (2)0.052 (3)
C500.067 (3)0.072 (3)0.076 (3)0.026 (2)0.006 (2)0.036 (3)
C510.0371 (16)0.0315 (15)0.0282 (15)0.0029 (12)0.0029 (12)0.0123 (12)
C520.0393 (17)0.0327 (16)0.0414 (18)0.0025 (13)0.0005 (14)0.0127 (14)
C530.0393 (18)0.046 (2)0.0446 (19)0.0052 (15)0.0072 (15)0.0138 (16)
C540.055 (2)0.0401 (18)0.0389 (18)0.0133 (16)0.0056 (16)0.0136 (15)
C550.069 (2)0.0262 (16)0.0433 (19)0.0003 (15)0.0044 (17)0.0113 (14)
C560.0477 (19)0.0342 (17)0.0432 (19)0.0069 (14)0.0048 (15)0.0136 (15)
C570.044 (2)0.064 (2)0.050 (2)0.0108 (18)0.0145 (16)0.0237 (19)
C580.0333 (17)0.062 (2)0.0442 (19)0.0041 (15)0.0071 (14)0.0217 (17)
C590.044 (2)0.082 (3)0.050 (2)0.0230 (19)0.0156 (17)0.032 (2)
Si40.0316 (4)0.0309 (4)0.0381 (5)0.0047 (3)0.0016 (3)0.0132 (4)
O100.0388 (12)0.0356 (12)0.0558 (15)0.0073 (10)0.0077 (11)0.0069 (11)
O110.0599 (16)0.0583 (17)0.0477 (15)0.0121 (14)0.0105 (13)0.0098 (13)
O120.0529 (16)0.0500 (15)0.073 (2)0.0181 (13)0.0119 (14)0.0070 (14)
C610.0381 (17)0.0475 (19)0.0355 (17)0.0020 (14)0.0019 (13)0.0193 (15)
C620.050 (2)0.086 (3)0.054 (2)0.0107 (19)0.0161 (17)0.029 (2)
C630.061 (2)0.116 (3)0.067 (2)0.007 (2)0.0193 (19)0.039 (2)
C640.067 (2)0.132 (3)0.076 (2)0.005 (2)0.012 (2)0.065 (2)
C650.073 (3)0.113 (3)0.099 (3)0.013 (2)0.004 (2)0.081 (3)
C660.050 (2)0.066 (3)0.079 (3)0.0024 (19)0.001 (2)0.047 (2)
C670.0417 (18)0.0335 (16)0.0483 (19)0.0027 (14)0.0080 (15)0.0145 (15)
C680.069 (3)0.041 (2)0.070 (3)0.0117 (19)0.030 (2)0.0054 (19)
C690.055 (2)0.054 (2)0.070 (3)0.0190 (19)0.012 (2)0.031 (2)
C700.0419 (19)0.052 (2)0.050 (2)0.0039 (16)0.0069 (16)0.0219 (17)
C710.0327 (16)0.0408 (17)0.0412 (18)0.0005 (13)0.0031 (13)0.0207 (15)
C720.062 (2)0.0329 (17)0.058 (2)0.0007 (16)0.0182 (19)0.0137 (16)
C730.062 (2)0.043 (2)0.082 (3)0.0019 (18)0.027 (2)0.030 (2)
C740.072 (2)0.078 (3)0.049 (2)0.010 (2)0.0083 (18)0.0362 (19)
C750.091 (3)0.092 (3)0.0409 (19)0.032 (2)0.0026 (19)0.0144 (19)
C760.081 (3)0.077 (3)0.0375 (19)0.036 (2)0.0052 (18)0.0149 (18)
C770.0378 (18)0.0453 (19)0.054 (2)0.0079 (15)0.0076 (16)0.0076 (17)
C780.0369 (15)0.0429 (16)0.0446 (17)0.0095 (13)0.0004 (13)0.0087 (14)
C790.0496 (19)0.0527 (19)0.074 (2)0.0100 (16)0.0034 (17)0.0001 (17)
Si50.0319 (4)0.0450 (5)0.0327 (4)0.0115 (4)0.0061 (3)0.0145 (4)
O130.0377 (12)0.0406 (12)0.0333 (11)0.0125 (10)0.0084 (9)0.0128 (10)
O140.0413 (13)0.0647 (17)0.0442 (14)0.0197 (12)0.0055 (11)0.0007 (13)
O150.0347 (11)0.0451 (13)0.0423 (13)0.0068 (10)0.0026 (10)0.0094 (11)
C810.0329 (16)0.0496 (19)0.0387 (18)0.0104 (14)0.0061 (13)0.0189 (15)
C820.055 (2)0.052 (2)0.048 (2)0.0070 (17)0.0104 (17)0.0173 (17)
C830.066 (3)0.064 (3)0.069 (3)0.008 (2)0.017 (2)0.032 (2)
C840.053 (2)0.075 (3)0.055 (2)0.005 (2)0.0178 (19)0.032 (2)
C850.053 (2)0.061 (2)0.047 (2)0.0098 (18)0.0101 (17)0.0189 (19)
C860.046 (2)0.053 (2)0.049 (2)0.0028 (16)0.0019 (16)0.0213 (17)
C870.0439 (18)0.088 (2)0.0551 (19)0.0142 (17)0.0165 (15)0.0434 (18)
C880.084 (3)0.078 (3)0.084 (3)0.004 (2)0.029 (2)0.045 (2)
C890.056 (2)0.105 (3)0.077 (3)0.019 (2)0.032 (2)0.039 (3)
C900.074 (3)0.142 (4)0.068 (3)0.010 (3)0.004 (2)0.070 (3)
C910.0494 (19)0.0458 (19)0.0293 (16)0.0176 (15)0.0040 (14)0.0116 (14)
C920.050 (2)0.0404 (19)0.052 (2)0.0098 (16)0.0071 (17)0.0131 (16)
C930.066 (3)0.051 (2)0.071 (3)0.001 (2)0.002 (2)0.020 (2)
C940.102 (4)0.040 (2)0.049 (2)0.009 (2)0.001 (2)0.0127 (18)
C950.090 (3)0.052 (2)0.042 (2)0.032 (2)0.007 (2)0.0093 (18)
C960.059 (2)0.057 (2)0.0393 (19)0.0251 (19)0.0073 (17)0.0107 (17)
C970.0402 (17)0.0435 (18)0.0359 (17)0.0083 (14)0.0114 (14)0.0124 (14)
C980.0314 (16)0.0463 (18)0.0356 (17)0.0076 (13)0.0008 (13)0.0066 (14)
C990.0440 (18)0.0410 (18)0.0422 (19)0.0129 (15)0.0005 (15)0.0080 (15)
Si60.0335 (5)0.0557 (6)0.0377 (5)0.0032 (4)0.0061 (4)0.0270 (4)
C1010.0387 (18)0.059 (2)0.0359 (18)0.0031 (16)0.0064 (14)0.0197 (16)
C1020.060 (2)0.062 (2)0.046 (2)0.0007 (19)0.0009 (18)0.0225 (19)
C1030.076 (3)0.063 (3)0.066 (3)0.009 (2)0.000 (2)0.026 (2)
C1040.072 (3)0.079 (3)0.049 (2)0.019 (2)0.003 (2)0.014 (2)
C1050.058 (2)0.097 (4)0.039 (2)0.014 (2)0.0019 (18)0.029 (2)
C1060.048 (2)0.069 (3)0.0409 (19)0.0046 (18)0.0012 (16)0.0277 (18)
C1070.0377 (18)0.0468 (19)0.050 (2)0.0047 (15)0.0065 (15)0.0212 (17)
C1080.050 (2)0.078 (3)0.077 (3)0.019 (2)0.007 (2)0.039 (3)
C1090.063 (3)0.046 (2)0.076 (3)0.0002 (19)0.001 (2)0.017 (2)
C1100.044 (2)0.064 (2)0.045 (2)0.0019 (18)0.0136 (16)0.0163 (19)
C1110.0346 (16)0.0455 (18)0.0369 (17)0.0010 (14)0.0030 (13)0.0185 (15)
C1120.0446 (19)0.065 (2)0.0368 (18)0.0076 (17)0.0010 (15)0.0192 (17)
C1130.047 (2)0.051 (2)0.050 (2)0.0116 (17)0.0055 (17)0.0157 (17)
C1140.0410 (18)0.0420 (19)0.057 (2)0.0015 (15)0.0085 (16)0.0227 (17)
C1150.0457 (19)0.047 (2)0.0401 (18)0.0096 (15)0.0094 (15)0.0163 (15)
C1160.0380 (17)0.0383 (17)0.0377 (17)0.0020 (13)0.0010 (13)0.0129 (14)
O160.035 (2)0.043 (4)0.031 (3)0.000 (3)0.007 (3)0.018 (3)
O170.0316 (18)0.0410 (19)0.0323 (19)0.0054 (15)0.0038 (14)0.0144 (16)
O180.0282 (17)0.045 (3)0.042 (2)0.0015 (15)0.0018 (14)0.0227 (18)
C1170.038 (3)0.045 (3)0.032 (3)0.008 (2)0.001 (2)0.018 (2)
C1180.027 (3)0.039 (3)0.034 (3)0.004 (2)0.002 (2)0.016 (3)
C1190.031 (3)0.052 (3)0.038 (3)0.005 (2)0.003 (2)0.028 (3)
O2160.050 (5)0.030 (6)0.031 (6)0.002 (5)0.010 (5)0.007 (4)
O2170.062 (5)0.041 (4)0.047 (4)0.004 (3)0.022 (4)0.011 (3)
O2180.053 (4)0.044 (5)0.050 (4)0.002 (3)0.004 (3)0.030 (4)
C2170.041 (5)0.030 (5)0.038 (6)0.003 (4)0.015 (4)0.014 (5)
C2180.042 (6)0.032 (5)0.039 (6)0.009 (5)0.010 (5)0.019 (5)
C2190.069 (7)0.033 (5)0.034 (5)0.001 (4)0.008 (4)0.013 (4)
Si70.0353 (5)0.0287 (4)0.0490 (5)0.0049 (3)0.0025 (4)0.0167 (4)
O190.0446 (14)0.0354 (13)0.0820 (19)0.0110 (11)0.0234 (13)0.0193 (13)
O200.0688 (19)0.079 (2)0.0510 (16)0.0098 (17)0.0077 (14)0.0232 (15)
O210.0489 (14)0.0357 (12)0.0565 (15)0.0070 (10)0.0114 (12)0.0114 (11)
C1270.0434 (19)0.047 (2)0.052 (2)0.0028 (15)0.0109 (16)0.0245 (17)
C1280.086 (3)0.059 (3)0.063 (3)0.007 (2)0.010 (2)0.002 (2)
C1290.059 (3)0.093 (4)0.086 (3)0.020 (2)0.027 (2)0.061 (3)
C1300.057 (2)0.051 (2)0.073 (3)0.0178 (19)0.012 (2)0.031 (2)
C1310.0376 (17)0.0351 (16)0.0452 (18)0.0050 (13)0.0014 (14)0.0154 (14)
C1320.059 (2)0.063 (3)0.069 (3)0.025 (2)0.017 (2)0.037 (2)
C1330.057 (3)0.085 (3)0.076 (3)0.021 (2)0.025 (2)0.037 (3)
C1340.062 (3)0.081 (3)0.062 (3)0.012 (2)0.014 (2)0.033 (2)
C1350.079 (3)0.064 (3)0.103 (4)0.007 (2)0.022 (3)0.054 (3)
C1360.054 (2)0.047 (2)0.094 (3)0.0112 (18)0.018 (2)0.038 (2)
C1370.0402 (18)0.0434 (19)0.053 (2)0.0020 (14)0.0033 (15)0.0209 (16)
C1380.0409 (18)0.0465 (19)0.0446 (19)0.0027 (15)0.0028 (15)0.0149 (16)
C1390.060 (2)0.0357 (18)0.049 (2)0.0110 (16)0.0081 (17)0.0133 (15)
C1210.041 (2)0.030 (4)0.043 (2)0.003 (3)0.0003 (16)0.015 (2)
C1220.081 (6)0.056 (5)0.073 (6)0.016 (4)0.037 (5)0.038 (4)
C1230.100 (8)0.087 (7)0.084 (7)0.017 (6)0.036 (7)0.062 (6)
C1240.090 (9)0.077 (13)0.046 (6)0.023 (10)0.010 (6)0.025 (7)
C1250.053 (4)0.069 (5)0.049 (4)0.002 (4)0.016 (4)0.001 (4)
C1260.055 (5)0.048 (4)0.060 (5)0.004 (3)0.004 (4)0.009 (3)
C1610.041 (2)0.030 (4)0.043 (2)0.003 (3)0.0003 (16)0.015 (2)
C1620.056 (6)0.034 (4)0.048 (5)0.017 (4)0.014 (5)0.003 (4)
C1630.064 (6)0.022 (4)0.070 (7)0.009 (4)0.022 (5)0.007 (4)
C1640.052 (7)0.034 (6)0.061 (10)0.006 (5)0.018 (7)0.021 (6)
C1650.102 (10)0.044 (6)0.037 (5)0.013 (6)0.007 (5)0.014 (4)
C1660.064 (6)0.027 (4)0.032 (4)0.019 (4)0.001 (4)0.003 (3)
Si80.0431 (5)0.0319 (4)0.0348 (4)0.0038 (4)0.0066 (4)0.0132 (4)
C1410.0411 (18)0.0399 (17)0.0361 (17)0.0007 (14)0.0020 (14)0.0142 (14)
C1420.071 (3)0.0408 (19)0.044 (2)0.0014 (17)0.0139 (18)0.0174 (16)
C1430.106 (4)0.051 (2)0.053 (2)0.009 (2)0.017 (2)0.026 (2)
C1440.070 (3)0.065 (3)0.0380 (19)0.019 (2)0.0094 (18)0.0169 (18)
C1450.055 (2)0.069 (3)0.044 (2)0.010 (2)0.0130 (18)0.0182 (19)
C1460.062 (2)0.056 (2)0.053 (2)0.0192 (19)0.0149 (19)0.0300 (19)
C1470.054 (2)0.047 (2)0.0427 (19)0.0132 (16)0.0107 (16)0.0207 (16)
C1480.101 (4)0.071 (3)0.068 (3)0.048 (3)0.010 (3)0.032 (2)
C1490.063 (3)0.075 (3)0.061 (3)0.004 (2)0.014 (2)0.028 (2)
C1500.073 (3)0.089 (3)0.057 (3)0.009 (3)0.012 (2)0.046 (3)
C1510.0379 (16)0.0331 (15)0.0363 (16)0.0002 (13)0.0016 (13)0.0151 (13)
C1520.0410 (19)0.0419 (19)0.065 (2)0.0044 (15)0.0030 (17)0.0169 (18)
C1530.0373 (19)0.050 (2)0.084 (3)0.0061 (16)0.0035 (19)0.025 (2)
C1540.059 (2)0.0385 (19)0.054 (2)0.0172 (16)0.0125 (18)0.0178 (17)
C1550.063 (2)0.0289 (16)0.0403 (18)0.0031 (15)0.0037 (16)0.0135 (14)
C1560.0409 (17)0.0369 (17)0.0399 (17)0.0046 (14)0.0047 (14)0.0130 (14)
O220.047 (3)0.029 (3)0.035 (3)0.004 (2)0.001 (2)0.013 (2)
O230.0341 (16)0.0443 (18)0.0359 (17)0.0018 (13)0.0033 (13)0.0126 (14)
O240.040 (4)0.039 (4)0.061 (9)0.006 (3)0.003 (5)0.010 (4)
C1570.036 (4)0.038 (3)0.048 (3)0.004 (2)0.008 (3)0.012 (2)
C1580.030 (2)0.040 (2)0.036 (2)0.0078 (18)0.0075 (17)0.0104 (18)
C1590.038 (3)0.037 (2)0.036 (3)0.010 (2)0.005 (2)0.006 (2)
O320.053 (8)0.025 (5)0.034 (5)0.001 (5)0.007 (6)0.018 (4)
O330.076 (7)0.079 (7)0.058 (6)0.029 (6)0.021 (5)0.014 (5)
O340.039 (9)0.034 (8)0.046 (12)0.013 (7)0.010 (8)0.012 (7)
C2570.052 (7)0.044 (5)0.040 (6)0.009 (5)0.006 (6)0.007 (5)
C2580.051 (5)0.048 (5)0.050 (5)0.017 (4)0.002 (5)0.004 (4)
C2590.045 (6)0.050 (6)0.055 (6)0.017 (5)0.009 (5)0.003 (6)
Geometric parameters (Å, º) top
Si1—O11.648 (2)C86—H860.9500
Si1—C11.873 (3)C87—C881.528 (7)
Si1—C71.886 (3)C87—C891.518 (6)
Si1—C111.878 (3)C87—C901.520 (6)
O1—C171.424 (4)C88—H88A0.9800
O2—H20.8400C88—H88B0.9800
O2—C181.428 (4)C88—H88C0.9800
O3—H3A0.8400C89—H89A0.9800
O3—H3B0.8400C89—H89B0.9800
O3—C191.420 (4)C89—H89C0.9800
C1—C21.390 (5)C90—H90A0.9800
C1—C61.396 (4)C90—H90B0.9800
C2—H2A0.9500C90—H90C0.9800
C2—C31.387 (5)C91—C921.386 (5)
C3—H30.9500C91—C961.402 (5)
C3—C41.387 (6)C92—H920.9500
C4—H40.9500C92—C931.384 (6)
C4—C51.369 (6)C93—H930.9500
C5—H50.9500C93—C941.388 (6)
C5—C61.384 (5)C94—H940.9500
C6—H60.9500C94—C951.356 (7)
C7—C81.532 (5)C95—H950.9500
C7—C91.535 (5)C95—C961.378 (6)
C7—C101.536 (4)C96—H960.9500
C8—H8A0.9800C97—H97A0.9900
C8—H8B0.9800C97—H97B0.9900
C8—H8C0.9800C97—C981.505 (5)
C9—H9A0.9800C98—H981.0000
C9—H9B0.9800C98—C991.514 (5)
C9—H9C0.9800C99—H99A0.9900
C10—H10G0.9800C99—H99B0.9900
C10—H10H0.9800Si6—C1011.868 (4)
C10—H10I0.9800Si6—C1071.877 (4)
C11—C121.404 (4)Si6—C1111.878 (3)
C11—C161.392 (4)Si6—O161.687 (7)
C12—H120.9500Si6—O2161.598 (14)
C12—C131.379 (5)C101—C1021.405 (6)
C13—H130.9500C101—C1061.404 (5)
C13—C141.382 (5)C102—H1020.9500
C14—H140.9500C102—C1031.371 (6)
C14—C151.379 (5)C103—H1030.9500
C15—H150.9500C103—C1041.381 (7)
C15—C161.380 (5)C104—H1040.9500
C16—H160.9500C104—C1051.369 (7)
C17—H17A0.9900C105—H1050.9500
C17—H17B0.9900C105—C1061.381 (6)
C17—C181.507 (4)C106—H1060.9500
C18—H18A1.0000C107—C1081.539 (6)
C18—C191.513 (5)C107—C1091.542 (6)
C19—H19A0.9900C107—C1101.531 (5)
C19—H19B0.9900C108—H10A0.9800
Si2—O41.634 (2)C108—H10B0.9800
Si2—C211.869 (3)C108—H10C0.9800
Si2—C271.894 (4)C109—H10D0.9800
Si2—C311.874 (3)C109—H10E0.9800
Si3—O71.645 (2)C109—H10F0.9800
Si3—C411.878 (3)C110—H11A0.9800
Si3—C471.880 (4)C110—H11B0.9800
Si3—C511.869 (3)C110—H11C0.9800
O4—C371.416 (4)C111—C1121.402 (5)
O5—H5A0.8400C111—C1161.392 (5)
O5—C381.430 (4)C112—H1120.9500
O6—H6A0.8400C112—C1131.391 (5)
O6—C391.440 (5)C113—H1130.9500
O7—C571.422 (4)C113—C1141.366 (5)
O8—H80.8400C114—H1140.9500
O8—C581.441 (4)C114—C1151.377 (5)
O9—H90.8400C115—H1150.9500
O9—C591.423 (5)C115—C1161.381 (5)
C21—C221.412 (5)C116—H1160.9500
C21—C261.384 (5)O16—C1171.419 (9)
C22—H220.9500O17—H170.8400
C22—C231.376 (6)O17—C1181.442 (6)
C23—H23A0.9500O18—H180.8400
C23—C241.350 (7)O18—C1191.425 (7)
C24—H24A0.9500C117—H11D0.9900
C24—C251.400 (7)C117—H11E0.9900
C25—H250.9500C117—C1181.495 (7)
C25—C261.391 (5)C118—H1181.0000
C26—H260.9500C118—C1191.504 (8)
C27—C281.542 (6)C119—H11F0.9900
C27—C291.521 (6)C119—H11G0.9900
C27—C301.537 (6)O216—C2171.385 (16)
C28—H28A0.9800O217—H2170.8400
C28—H28B0.9800O217—C2181.394 (11)
C28—H28C0.9800O218—H2180.8400
C29—H29A0.9800O218—C2191.432 (10)
C29—H29B0.9800C217—H21A0.9900
C29—H29C0.9800C217—H21B0.9900
C30—H30A0.9800C217—C2181.542 (15)
C30—H30B0.9800C218—H21C1.0000
C30—H30C0.9800C218—C2191.482 (13)
C31—C321.395 (5)C219—H21D0.9900
C31—C361.389 (4)C219—H21E0.9900
C32—H320.9500Si7—O191.638 (2)
C32—C331.379 (5)Si7—C1271.881 (4)
C33—H33A0.9500Si7—C1311.863 (4)
C33—C341.372 (6)Si7—C1211.834 (14)
C34—H34A0.9500Si7—C1611.917 (19)
C34—C351.373 (6)O19—C1371.400 (4)
C35—H350.9500O20—H200.8400
C35—C361.387 (5)O20—C1381.422 (4)
C36—H360.9500O21—H210.8400
C37—H37A0.9900O21—C1391.419 (4)
C37—H37B0.9900C127—C1281.527 (6)
C37—C381.496 (6)C127—C1291.541 (5)
C38—H381.0000C127—C1301.536 (5)
C38—C391.512 (5)C128—H12A0.9800
C39—H39A0.9900C128—H12B0.9800
C39—H39B0.9900C128—H12C0.9800
C41—C421.394 (5)C129—H12D0.9800
C41—C461.398 (5)C129—H12E0.9800
C42—H420.9500C129—H12F0.9800
C42—C431.393 (6)C130—H13A0.9800
C43—H430.9500C130—H13B0.9800
C43—C441.367 (7)C130—H13C0.9800
C44—H440.9500C131—C1321.392 (5)
C44—C451.371 (6)C131—C1361.382 (5)
C45—H450.9500C132—H1320.9500
C45—C461.385 (5)C132—C1331.379 (6)
C46—H460.9500C133—H1330.9500
C47—C481.540 (6)C133—C1341.377 (7)
C47—C491.531 (6)C134—H1340.9500
C47—C501.544 (6)C134—C1351.361 (7)
C48—H48A0.9800C135—H1350.9500
C48—H48B0.9800C135—C1361.380 (6)
C48—H48C0.9800C136—H1360.9500
C49—H49A0.9800C137—H13D0.9900
C49—H49B0.9800C137—H13E0.9900
C49—H49C0.9800C137—C1381.513 (5)
C50—H50A0.9800C138—H1381.0000
C50—H50B0.9800C138—C1391.491 (5)
C50—H50C0.9800C139—H13F0.9900
C51—C521.389 (4)C139—H13G0.9900
C51—C561.395 (4)C121—C1221.387 (16)
C52—H520.9500C121—C1261.379 (16)
C52—C531.392 (5)C122—H1220.9500
C53—H530.9500C122—C1231.390 (10)
C53—C541.369 (5)C123—H1230.9500
C54—H540.9500C123—C1241.330 (15)
C54—C551.368 (5)C124—H1240.9500
C55—H550.9500C124—C1251.344 (15)
C55—C561.390 (5)C125—H1250.9500
C56—H560.9500C125—C1261.414 (10)
C57—H57A0.9900C126—H1260.9500
C57—H57B0.9900C161—C1621.391 (18)
C57—C581.493 (5)C161—C1661.387 (17)
C58—H581.0000C162—H1620.9274
C58—C591.490 (6)C162—C1631.385 (11)
C59—H59A0.9900C163—H1630.9267
C59—H59B0.9900C163—C1641.348 (17)
Si4—O101.630 (2)C164—H1640.9500
Si4—C611.871 (3)C164—C1651.353 (15)
Si4—C671.882 (3)C165—H1650.9267
Si4—C711.871 (3)C165—C1661.403 (11)
O10—C771.401 (4)C166—H1660.9260
O11—H110.8400Si8—C1411.874 (3)
O11—C781.421 (4)Si8—C1471.890 (4)
O12—H12G0.8400Si8—C1511.878 (3)
O12—C791.438 (5)Si8—O221.618 (8)
C61—C621.396 (5)Si8—O321.722 (16)
C61—C661.379 (5)C141—C1421.383 (5)
C62—H620.9500C141—C1461.397 (5)
C62—C631.376 (6)C142—H1420.9500
C63—H630.9500C142—C1431.382 (6)
C63—C641.376 (8)C143—H1430.9500
C64—H640.9500C143—C1441.360 (6)
C64—C651.343 (8)C144—H1440.9500
C65—H650.9500C144—C1451.357 (6)
C65—C661.416 (6)C145—H1450.9500
C66—H660.9500C145—C1461.379 (5)
C67—C681.531 (5)C146—H1460.9500
C67—C691.527 (6)C147—C1481.531 (5)
C67—C701.537 (5)C147—C1491.522 (6)
C68—H68A0.9800C147—C1501.532 (5)
C68—H68B0.9800C148—H14A0.9800
C68—H68C0.9800C148—H14B0.9800
C69—H69A0.9800C148—H14C0.9800
C69—H69B0.9800C149—H14D0.9800
C69—H69C0.9800C149—H14E0.9800
C70—H70A0.9800C149—H14F0.9800
C70—H70B0.9800C150—H15A0.9800
C70—H70C0.9800C150—H15B0.9800
C71—C721.392 (5)C150—H15C0.9800
C71—C761.380 (5)C151—C1521.385 (5)
C72—H720.9500C151—C1561.405 (4)
C72—C731.378 (5)C152—H1520.9500
C73—H730.9500C152—C1531.395 (5)
C73—C741.378 (6)C153—H1530.9500
C74—H740.9500C153—C1541.355 (6)
C74—C751.357 (7)C154—H1540.9500
C75—H750.9500C154—C1551.374 (5)
C75—C761.377 (6)C155—H1550.9500
C76—H760.9500C155—C1561.389 (5)
C77—H77A0.9900C156—H1560.9500
C77—H77B0.9900O22—C1571.415 (9)
C77—C781.512 (5)O23—H230.8400
C78—H781.0000O23—C1581.434 (5)
C78—C791.495 (5)O24—H240.8400
C79—H79A0.9900O24—C1591.404 (11)
C79—H79B0.9900C157—H15D0.9900
Si5—O131.642 (2)C157—H15E0.9900
Si5—C811.870 (3)C157—C1581.499 (8)
Si5—C871.896 (4)C158—H1581.0000
Si5—C911.878 (4)C158—C1591.526 (7)
O13—C971.428 (4)C159—H15F0.9900
O14—H14G0.8400C159—H15G0.9900
O14—C981.434 (4)O32—C2571.433 (19)
O15—H15H0.8400O33—H330.8400
O15—C991.418 (4)O33—C2581.420 (14)
C81—C821.395 (5)O34—H340.8400
C81—C861.404 (5)O34—C2591.42 (2)
C82—H820.9500C257—H25A0.9900
C82—C831.395 (5)C257—H25B0.9900
C83—H830.9500C257—C2581.516 (19)
C83—C841.365 (6)C258—H2581.0000
C84—H840.9500C258—C2591.486 (17)
C84—C851.375 (6)C259—H25C0.9900
C85—H850.9500C259—H25D0.9900
C85—C861.388 (5)
O1—Si1—C1107.79 (13)C87—C88—H88B109.5
O1—Si1—C7104.33 (13)C87—C88—H88C109.5
O1—Si1—C11109.19 (12)H88A—C88—H88B109.5
C1—Si1—C7110.89 (14)H88A—C88—H88C109.5
C1—Si1—C11109.09 (13)H88B—C88—H88C109.5
C11—Si1—C7115.21 (14)C87—C89—H89A109.5
C17—O1—Si1122.53 (19)C87—C89—H89B109.5
C18—O2—H2109.5C87—C89—H89C109.5
C19—O3—H3A109.5H89A—C89—H89B109.5
C19—O3—H3B109.5H89A—C89—H89C109.5
C2—C1—Si1122.5 (3)H89B—C89—H89C109.5
C2—C1—C6117.5 (3)C87—C90—H90A109.5
C6—C1—Si1120.0 (2)C87—C90—H90B109.5
C1—C2—H2A119.3C87—C90—H90C109.5
C3—C2—C1121.4 (4)H90A—C90—H90B109.5
C3—C2—H2A119.3H90A—C90—H90C109.5
C2—C3—H3120.2H90B—C90—H90C109.5
C4—C3—C2119.6 (4)C92—C91—Si5119.3 (3)
C4—C3—H3120.2C92—C91—C96116.4 (3)
C3—C4—H4120.1C96—C91—Si5124.3 (3)
C5—C4—C3119.9 (4)C91—C92—H92118.7
C5—C4—H4120.1C93—C92—C91122.6 (4)
C4—C5—H5119.8C93—C92—H92118.7
C4—C5—C6120.4 (4)C92—C93—H93120.6
C6—C5—H5119.8C92—C93—C94118.7 (4)
C1—C6—H6119.4C94—C93—H93120.6
C5—C6—C1121.1 (3)C93—C94—H94119.9
C5—C6—H6119.4C95—C94—C93120.2 (4)
C8—C7—Si1111.6 (2)C95—C94—H94119.9
C8—C7—C9108.3 (3)C94—C95—H95119.7
C8—C7—C10109.9 (3)C94—C95—C96120.7 (4)
C9—C7—Si1107.8 (2)C96—C95—H95119.7
C9—C7—C10107.9 (3)C91—C96—H96119.3
C10—C7—Si1111.3 (2)C95—C96—C91121.3 (4)
C7—C8—H8A109.5C95—C96—H96119.3
C7—C8—H8B109.5O13—C97—H97A109.9
C7—C8—H8C109.5O13—C97—H97B109.9
H8A—C8—H8B109.5O13—C97—C98108.8 (3)
H8A—C8—H8C109.5H97A—C97—H97B108.3
H8B—C8—H8C109.5C98—C97—H97A109.9
C7—C9—H9A109.5C98—C97—H97B109.9
C7—C9—H9B109.5O14—C98—C97110.8 (3)
C7—C9—H9C109.5O14—C98—H98107.8
H9A—C9—H9B109.5O14—C98—C99108.7 (3)
H9A—C9—H9C109.5C97—C98—H98107.8
H9B—C9—H9C109.5C97—C98—C99113.6 (3)
C7—C10—H10G109.5C99—C98—H98107.8
C7—C10—H10H109.5O15—C99—C98111.5 (3)
C7—C10—H10I109.5O15—C99—H99A109.3
H10G—C10—H10H109.5O15—C99—H99B109.3
H10G—C10—H10I109.5C98—C99—H99A109.3
H10H—C10—H10I109.5C98—C99—H99B109.3
C12—C11—Si1118.8 (2)H99A—C99—H99B108.0
C16—C11—Si1124.7 (2)C101—Si6—C107110.49 (16)
C16—C11—C12116.4 (3)C101—Si6—C111107.11 (16)
C11—C12—H12118.9C107—Si6—C111115.82 (16)
C13—C12—C11122.3 (3)O16—Si6—C101114.4 (3)
C13—C12—H12118.9O16—Si6—C10798.5 (3)
C12—C13—H13120.2O16—Si6—C111110.6 (3)
C12—C13—C14119.6 (3)O216—Si6—C10199.7 (5)
C14—C13—H13120.2O216—Si6—C107113.3 (5)
C13—C14—H14120.2O216—Si6—C111109.1 (7)
C15—C14—C13119.5 (3)C102—C101—Si6122.1 (3)
C15—C14—H14120.2C106—C101—Si6121.1 (3)
C14—C15—H15119.7C106—C101—C102116.7 (4)
C14—C15—C16120.5 (3)C101—C102—H102119.4
C16—C15—H15119.7C103—C102—C101121.2 (4)
C11—C16—H16119.2C103—C102—H102119.4
C15—C16—C11121.7 (3)C102—C103—H103119.5
C15—C16—H16119.2C102—C103—C104120.9 (4)
O1—C17—H17A109.7C104—C103—H103119.5
O1—C17—H17B109.7C103—C104—H104120.3
O1—C17—C18109.9 (3)C105—C104—C103119.3 (4)
H17A—C17—H17B108.2C105—C104—H104120.3
C18—C17—H17A109.7C104—C105—H105119.7
C18—C17—H17B109.7C104—C105—C106120.5 (4)
O2—C18—C17108.6 (3)C106—C105—H105119.7
O2—C18—H18A108.5C101—C106—H106119.3
O2—C18—C19110.9 (3)C105—C106—C101121.4 (4)
C17—C18—H18A108.5C105—C106—H106119.3
C17—C18—C19111.6 (3)C108—C107—Si6108.2 (3)
C19—C18—H18A108.5C108—C107—C109108.3 (3)
O3—C19—C18112.6 (3)C109—C107—Si6110.9 (3)
O3—C19—H19A109.1C110—C107—Si6111.4 (3)
O3—C19—H19B109.1C110—C107—C108108.1 (3)
C18—C19—H19A109.1C110—C107—C109109.8 (3)
C18—C19—H19B109.1C107—C108—H10A109.5
H19A—C19—H19B107.8C107—C108—H10B109.5
O4—Si2—C21111.13 (14)C107—C108—H10C109.5
O4—Si2—C27106.00 (18)H10A—C108—H10B109.5
O4—Si2—C31105.16 (14)H10A—C108—H10C109.5
C21—Si2—C27114.98 (17)H10B—C108—H10C109.5
C21—Si2—C31109.21 (15)C107—C109—H10D109.5
C31—Si2—C27109.87 (16)C107—C109—H10E109.5
O7—Si3—C41109.92 (13)C107—C109—H10F109.5
O7—Si3—C47110.83 (16)H10D—C109—H10E109.5
O7—Si3—C51103.09 (13)H10D—C109—H10F109.5
C41—Si3—C47114.58 (17)H10E—C109—H10F109.5
C51—Si3—C41108.31 (14)C107—C110—H11A109.5
C51—Si3—C47109.45 (15)C107—C110—H11B109.5
C37—O4—Si2131.2 (2)C107—C110—H11C109.5
C38—O5—H5A109.5H11A—C110—H11B109.5
C39—O6—H6A109.5H11A—C110—H11C109.5
C57—O7—Si3124.1 (2)H11B—C110—H11C109.5
C58—O8—H8109.5C112—C111—Si6118.6 (3)
C59—O9—H9109.5C116—C111—Si6125.0 (3)
C22—C21—Si2124.4 (3)C116—C111—C112116.4 (3)
C26—C21—Si2119.2 (3)C111—C112—H112118.9
C26—C21—C22116.4 (3)C113—C112—C111122.1 (3)
C21—C22—H22118.8C113—C112—H112118.9
C23—C22—C21122.4 (4)C112—C113—H113120.3
C23—C22—H22118.8C114—C113—C112119.3 (3)
C22—C23—H23A120.3C114—C113—H113120.3
C24—C23—C22119.5 (4)C113—C114—H114119.9
C24—C23—H23A120.3C113—C114—C115120.3 (3)
C23—C24—H24A119.5C115—C114—H114119.9
C23—C24—C25121.0 (4)C114—C115—H115119.9
C25—C24—H24A119.5C114—C115—C116120.3 (3)
C24—C25—H25120.6C116—C115—H115119.9
C26—C25—C24118.7 (4)C111—C116—H116119.2
C26—C25—H25120.6C115—C116—C111121.7 (3)
C21—C26—C25122.0 (4)C115—C116—H116119.2
C21—C26—H26119.0C117—O16—Si6128.8 (6)
C25—C26—H26119.0C118—O17—H17109.5
C28—C27—Si2111.1 (3)C119—O18—H18109.5
C29—C27—Si2111.0 (3)O16—C117—H11D109.4
C29—C27—C28110.3 (4)O16—C117—H11E109.4
C29—C27—C30109.4 (4)O16—C117—C118111.1 (5)
C30—C27—Si2107.4 (3)H11D—C117—H11E108.0
C30—C27—C28107.4 (4)C118—C117—H11D109.4
C27—C28—H28A109.5C118—C117—H11E109.4
C27—C28—H28B109.5O17—C118—C117109.2 (4)
C27—C28—H28C109.5O17—C118—H118107.3
H28A—C28—H28B109.5O17—C118—C119111.0 (5)
H28A—C28—H28C109.5C117—C118—H118107.3
H28B—C28—H28C109.5C117—C118—C119114.3 (5)
C27—C29—H29A109.5C119—C118—H118107.3
C27—C29—H29B109.5O18—C119—C118109.3 (5)
C27—C29—H29C109.5O18—C119—H11F109.8
H29A—C29—H29B109.5O18—C119—H11G109.8
H29A—C29—H29C109.5C118—C119—H11F109.8
H29B—C29—H29C109.5C118—C119—H11G109.8
C27—C30—H30A109.5H11F—C119—H11G108.3
C27—C30—H30B109.5C217—O216—Si6130.8 (10)
C27—C30—H30C109.5C218—O217—H217109.5
H30A—C30—H30B109.5C219—O218—H218109.5
H30A—C30—H30C109.5O216—C217—H21A110.1
H30B—C30—H30C109.5O216—C217—H21B110.1
C32—C31—Si2123.2 (2)O216—C217—C218108.2 (9)
C36—C31—Si2119.9 (3)H21A—C217—H21B108.4
C36—C31—C32116.9 (3)C218—C217—H21A110.1
C31—C32—H32119.4C218—C217—H21B110.1
C33—C32—C31121.2 (3)O217—C218—C217110.7 (10)
C33—C32—H32119.4O217—C218—H21C108.2
C32—C33—H33A119.6O217—C218—C219112.2 (8)
C34—C33—C32120.9 (4)C217—C218—H21C108.2
C34—C33—H33A119.6C219—C218—C217109.3 (9)
C33—C34—H34A120.3C219—C218—H21C108.2
C33—C34—C35119.3 (3)O218—C219—C218113.8 (9)
C35—C34—H34A120.3O218—C219—H21D108.8
C34—C35—H35120.0O218—C219—H21E108.8
C34—C35—C36120.0 (3)C218—C219—H21D108.8
C36—C35—H35120.0C218—C219—H21E108.8
C31—C36—H36119.1H21D—C219—H21E107.7
C35—C36—C31121.8 (3)O19—Si7—C127112.58 (16)
C35—C36—H36119.1O19—Si7—C131103.02 (14)
O4—C37—H37A109.5O19—Si7—C121107.0 (5)
O4—C37—H37B109.5O19—Si7—C161111.1 (6)
O4—C37—C38110.9 (3)C127—Si7—C161110.1 (7)
H37A—C37—H37B108.0C131—Si7—C127109.67 (16)
C38—C37—H37A109.5C131—Si7—C161110.2 (10)
C38—C37—H37B109.5C121—Si7—C127115.7 (5)
O5—C38—C37107.0 (3)C121—Si7—C131108.0 (8)
O5—C38—H38109.0C137—O19—Si7132.8 (2)
O5—C38—C39111.8 (3)C138—O20—H20109.5
C37—C38—H38109.0C139—O21—H21109.5
C37—C38—C39111.0 (3)C128—C127—Si7111.3 (3)
C39—C38—H38109.0C128—C127—C129108.6 (4)
O6—C39—C38109.3 (3)C128—C127—C130108.4 (3)
O6—C39—H39A109.8C129—C127—Si7107.4 (3)
O6—C39—H39B109.8C130—C127—Si7112.8 (3)
C38—C39—H39A109.8C130—C127—C129108.2 (3)
C38—C39—H39B109.8C127—C128—H12A109.5
H39A—C39—H39B108.3C127—C128—H12B109.5
C42—C41—Si3126.1 (3)C127—C128—H12C109.5
C42—C41—C46116.5 (3)H12A—C128—H12B109.5
C46—C41—Si3117.5 (2)H12A—C128—H12C109.5
C41—C42—H42119.6H12B—C128—H12C109.5
C43—C42—C41120.8 (4)C127—C129—H12D109.5
C43—C42—H42119.6C127—C129—H12E109.5
C42—C43—H43119.4C127—C129—H12F109.5
C44—C43—C42121.1 (4)H12D—C129—H12E109.5
C44—C43—H43119.4H12D—C129—H12F109.5
C43—C44—H44120.3H12E—C129—H12F109.5
C43—C44—C45119.4 (4)C127—C130—H13A109.5
C45—C44—H44120.3C127—C130—H13B109.5
C44—C45—H45120.1C127—C130—H13C109.5
C44—C45—C46119.9 (4)H13A—C130—H13B109.5
C46—C45—H45120.1H13A—C130—H13C109.5
C41—C46—H46118.9H13B—C130—H13C109.5
C45—C46—C41122.3 (4)C132—C131—Si7121.7 (3)
C45—C46—H46118.9C136—C131—Si7122.2 (3)
C48—C47—Si3107.4 (3)C136—C131—C132116.1 (3)
C48—C47—C50107.5 (4)C131—C132—H132118.8
C49—C47—Si3109.5 (3)C133—C132—C131122.5 (4)
C49—C47—C48109.8 (4)C133—C132—H132118.8
C49—C47—C50109.3 (4)C132—C133—H133120.2
C50—C47—Si3113.3 (3)C134—C133—C132119.6 (4)
C47—C48—H48A109.5C134—C133—H133120.2
C47—C48—H48B109.5C133—C134—H134120.4
C47—C48—H48C109.5C135—C134—C133119.2 (4)
H48A—C48—H48B109.5C135—C134—H134120.4
H48A—C48—H48C109.5C134—C135—H135119.5
H48B—C48—H48C109.5C134—C135—C136120.9 (4)
C47—C49—H49A109.5C136—C135—H135119.5
C47—C49—H49B109.5C131—C136—H136119.1
C47—C49—H49C109.5C135—C136—C131121.7 (4)
H49A—C49—H49B109.5C135—C136—H136119.1
H49A—C49—H49C109.5O19—C137—H13D109.5
H49B—C49—H49C109.5O19—C137—H13E109.5
C47—C50—H50A109.5O19—C137—C138110.8 (3)
C47—C50—H50B109.5H13D—C137—H13E108.1
C47—C50—H50C109.5C138—C137—H13D109.5
H50A—C50—H50B109.5C138—C137—H13E109.5
H50A—C50—H50C109.5O20—C138—C137113.6 (3)
H50B—C50—H50C109.5O20—C138—H138106.3
C52—C51—Si3122.1 (2)O20—C138—C139113.3 (3)
C52—C51—C56117.4 (3)C137—C138—H138106.3
C56—C51—Si3120.5 (2)C139—C138—C137110.5 (3)
C51—C52—H52119.4C139—C138—H138106.3
C51—C52—C53121.2 (3)O21—C139—C138113.4 (3)
C53—C52—H52119.4O21—C139—H13F108.9
C52—C53—H53120.1O21—C139—H13G108.9
C54—C53—C52119.8 (3)C138—C139—H13F108.9
C54—C53—H53120.1C138—C139—H13G108.9
C53—C54—H54119.8H13F—C139—H13G107.7
C53—C54—C55120.4 (3)C122—C121—Si7125.1 (11)
C55—C54—H54119.8C126—C121—Si7118.9 (11)
C54—C55—H55120.1C126—C121—C122116.0 (11)
C54—C55—C56119.9 (3)C121—C122—H122119.0
C56—C55—H55120.1C121—C122—C123122.0 (9)
C51—C56—H56119.4C123—C122—H122119.0
C55—C56—C51121.2 (3)C122—C123—H123119.9
C55—C56—H56119.4C124—C123—C122120.2 (9)
O7—C57—H57A109.5C124—C123—H123119.9
O7—C57—H57B109.5C123—C124—H124119.6
O7—C57—C58110.7 (3)C123—C124—C125120.8 (12)
H57A—C57—H57B108.1C125—C124—H124119.6
C58—C57—H57A109.5C124—C125—H125120.1
C58—C57—H57B109.5C124—C125—C126119.9 (9)
O8—C58—C57108.7 (3)C126—C125—H125120.1
O8—C58—H58108.3C121—C126—C125121.0 (9)
O8—C58—C59111.2 (3)C121—C126—H126119.5
C57—C58—H58108.3C125—C126—H126119.5
C59—C58—C57112.0 (3)C162—C161—Si7122.9 (13)
C59—C58—H58108.3C166—C161—Si7119.7 (11)
O9—C59—C58110.7 (3)C166—C161—C162116.7 (14)
O9—C59—H59A109.5C161—C162—H162119.9
O9—C59—H59B109.5C163—C162—C161120.4 (11)
C58—C59—H59A109.5C163—C162—H162119.6
C58—C59—H59B109.5C162—C163—H163120.8
H59A—C59—H59B108.1C164—C163—C162122.1 (10)
O10—Si4—C61101.61 (15)C164—C163—H163117.0
O10—Si4—C67111.15 (14)C163—C164—H164120.5
O10—Si4—C71109.39 (15)C163—C164—C165118.9 (14)
C61—Si4—C67112.05 (16)C165—C164—H164120.5
C61—Si4—C71107.63 (14)C164—C165—H165121.0
C71—Si4—C67114.22 (15)C164—C165—C166120.5 (11)
C77—O10—Si4135.4 (2)C166—C165—H165118.5
C78—O11—H11109.5C161—C166—C165121.1 (10)
C79—O12—H12G109.5C161—C166—H166119.5
C62—C61—Si4121.7 (3)C165—C166—H166119.1
C66—C61—Si4120.4 (3)C141—Si8—C147115.33 (16)
C66—C61—C62117.9 (4)C141—Si8—C151110.33 (14)
C61—C62—H62119.1C151—Si8—C147108.96 (15)
C63—C62—C61121.9 (5)O22—Si8—C141110.2 (4)
C63—C62—H62119.1O22—Si8—C147100.8 (4)
C62—C63—H63120.5O22—Si8—C151110.9 (3)
C62—C63—C64119.0 (5)O32—Si8—C141108.1 (10)
C64—C63—H63120.5O32—Si8—C147111.8 (8)
C63—C64—H64119.5O32—Si8—C151101.4 (8)
C65—C64—C63121.0 (5)C142—C141—Si8121.8 (3)
C65—C64—H64119.5C142—C141—C146115.7 (3)
C64—C65—H65119.8C146—C141—Si8122.3 (3)
C64—C65—C66120.3 (5)C141—C142—H142119.2
C66—C65—H65119.8C143—C142—C141121.5 (4)
C61—C66—C65119.8 (5)C143—C142—H142119.2
C61—C66—H66120.1C142—C143—H143119.5
C65—C66—H66120.1C144—C143—C142121.1 (4)
C68—C67—Si4111.9 (2)C144—C143—H143119.5
C68—C67—C70108.0 (3)C143—C144—H144120.4
C69—C67—Si4111.0 (3)C145—C144—C143119.2 (4)
C69—C67—C68109.0 (3)C145—C144—H144120.4
C69—C67—C70109.7 (3)C144—C145—H145120.0
C70—C67—Si4107.2 (2)C144—C145—C146120.1 (4)
C67—C68—H68A109.5C146—C145—H145120.0
C67—C68—H68B109.5C141—C146—H146118.8
C67—C68—H68C109.5C145—C146—C141122.4 (4)
H68A—C68—H68B109.5C145—C146—H146118.8
H68A—C68—H68C109.5C148—C147—Si8111.4 (3)
H68B—C68—H68C109.5C148—C147—C150108.3 (4)
C67—C69—H69A109.5C149—C147—Si8111.0 (3)
C67—C69—H69B109.5C149—C147—C148109.4 (4)
C67—C69—H69C109.5C149—C147—C150108.9 (3)
H69A—C69—H69B109.5C150—C147—Si8107.8 (3)
H69A—C69—H69C109.5C147—C148—H14A109.5
H69B—C69—H69C109.5C147—C148—H14B109.5
C67—C70—H70A109.5C147—C148—H14C109.5
C67—C70—H70B109.5H14A—C148—H14B109.5
C67—C70—H70C109.5H14A—C148—H14C109.5
H70A—C70—H70B109.5H14B—C148—H14C109.5
H70A—C70—H70C109.5C147—C149—H14D109.5
H70B—C70—H70C109.5C147—C149—H14E109.5
C72—C71—Si4124.3 (3)C147—C149—H14F109.5
C76—C71—Si4119.3 (3)H14D—C149—H14E109.5
C76—C71—C72116.1 (3)H14D—C149—H14F109.5
C71—C72—H72118.7H14E—C149—H14F109.5
C73—C72—C71122.5 (4)C147—C150—H15A109.5
C73—C72—H72118.7C147—C150—H15B109.5
C72—C73—H73120.3C147—C150—H15C109.5
C72—C73—C74119.4 (4)H15A—C150—H15B109.5
C74—C73—H73120.3H15A—C150—H15C109.5
C73—C74—H74120.4H15B—C150—H15C109.5
C75—C74—C73119.2 (4)C152—C151—Si8119.7 (3)
C75—C74—H74120.4C152—C151—C156116.5 (3)
C74—C75—H75119.4C156—C151—Si8123.5 (2)
C74—C75—C76121.1 (4)C151—C152—H152119.2
C76—C75—H75119.4C151—C152—C153121.7 (3)
C71—C76—H76119.2C153—C152—H152119.2
C75—C76—C71121.6 (4)C152—C153—H153119.9
C75—C76—H76119.2C154—C153—C152120.2 (4)
O10—C77—H77A110.3C154—C153—H153119.9
O10—C77—H77B110.3C153—C154—H154119.8
O10—C77—C78107.2 (3)C153—C154—C155120.3 (3)
H77A—C77—H77B108.5C155—C154—H154119.8
C78—C77—H77A110.3C154—C155—H155120.2
C78—C77—H77B110.3C154—C155—C156119.7 (3)
O11—C78—C77109.6 (3)C156—C155—H155120.2
O11—C78—H78109.7C151—C156—H156119.2
O11—C78—C79106.7 (3)C155—C156—C151121.5 (3)
C77—C78—H78109.7C155—C156—H156119.2
C79—C78—C77111.5 (3)C157—O22—Si8122.6 (7)
C79—C78—H78109.7C158—O23—H23109.5
O12—C79—C78110.1 (3)C159—O24—H24109.5
O12—C79—H79A109.6O22—C157—H15D109.8
O12—C79—H79B109.6O22—C157—H15E109.8
C78—C79—H79A109.6O22—C157—C158109.3 (6)
C78—C79—H79B109.6H15D—C157—H15E108.3
H79A—C79—H79B108.2C158—C157—H15D109.8
O13—Si5—C81109.99 (13)C158—C157—H15E109.8
O13—Si5—C87104.68 (16)O23—C158—C157110.3 (4)
O13—Si5—C91108.68 (14)O23—C158—H158108.9
C81—Si5—C87112.48 (17)O23—C158—C159107.3 (4)
C81—Si5—C91109.99 (16)C157—C158—H158108.9
C91—Si5—C87110.83 (18)C157—C158—C159112.4 (6)
C97—O13—Si5126.2 (2)C159—C158—H158108.9
C98—O14—H14G109.5O24—C159—C158112.8 (11)
C99—O15—H15H109.5O24—C159—H15F109.0
C82—C81—Si5122.4 (3)O24—C159—H15G109.0
C82—C81—C86116.9 (3)C158—C159—H15F109.0
C86—C81—Si5120.7 (3)C158—C159—H15G109.0
C81—C82—H82119.5H15F—C159—H15G107.8
C83—C82—C81121.0 (4)C257—O32—Si8137.0 (19)
C83—C82—H82119.5C258—O33—H33109.5
C82—C83—H83119.7C259—O34—H34109.5
C84—C83—C82120.5 (4)O32—C257—H25A108.6
C84—C83—H83119.7O32—C257—H25B108.6
C83—C84—H84120.0O32—C257—C258114.7 (18)
C83—C84—C85120.1 (4)H25A—C257—H25B107.6
C85—C84—H84119.9C258—C257—H25A108.6
C84—C85—H85120.1C258—C257—H25B108.6
C84—C85—C86119.8 (4)O33—C258—C257109.9 (14)
C86—C85—H85120.1O33—C258—H258108.5
C81—C86—H86119.2O33—C258—C259108.3 (12)
C85—C86—C81121.6 (4)C257—C258—H258108.5
C85—C86—H86119.2C259—C258—C257113.1 (13)
C88—C87—Si5110.8 (3)C259—C258—H258108.5
C89—C87—Si5110.2 (3)O34—C259—C258113 (3)
C89—C87—C88107.2 (4)O34—C259—H25C108.9
C89—C87—C90109.7 (4)O34—C259—H25D108.9
C90—C87—Si5109.4 (3)C258—C259—H25C108.9
C90—C87—C88109.6 (4)C258—C259—H25D108.9
C87—C88—H88A109.5H25C—C259—H25D107.8
Si1—O1—C17—C18166.7 (2)C82—C81—C86—C851.1 (5)
Si1—C1—C2—C3177.6 (3)C82—C83—C84—C850.1 (7)
Si1—C1—C6—C5177.9 (3)C83—C84—C85—C860.3 (7)
Si1—C11—C12—C13176.2 (3)C84—C85—C86—C810.9 (6)
Si1—C11—C16—C15176.6 (3)C86—C81—C82—C830.7 (6)
O1—Si1—C1—C2157.0 (3)C87—Si5—O13—C97154.9 (3)
O1—Si1—C1—C624.5 (3)C87—Si5—C81—C82117.6 (3)
O1—Si1—C7—C850.5 (2)C87—Si5—C81—C8662.2 (3)
O1—Si1—C7—C968.2 (2)C87—Si5—C91—C92114.2 (3)
O1—Si1—C7—C10173.7 (2)C87—Si5—C91—C9663.9 (3)
O1—Si1—C11—C1274.8 (3)C91—Si5—O13—C9786.6 (3)
O1—Si1—C11—C16102.0 (3)C91—Si5—C81—C826.5 (3)
O1—C17—C18—O267.1 (3)C91—Si5—C81—C86173.7 (3)
O1—C17—C18—C1955.5 (4)C91—Si5—C87—C88165.3 (3)
O2—C18—C19—O357.8 (4)C91—Si5—C87—C8976.3 (4)
C1—Si1—O1—C1769.4 (3)C91—Si5—C87—C9044.4 (4)
C1—Si1—C7—C8166.3 (2)C91—C92—C93—C940.1 (7)
C1—Si1—C7—C947.6 (3)C92—C91—C96—C951.6 (5)
C1—Si1—C7—C1070.5 (3)C92—C93—C94—C950.5 (7)
C1—Si1—C11—C1242.8 (3)C93—C94—C95—C960.0 (7)
C1—Si1—C11—C16140.4 (3)C94—C95—C96—C911.1 (6)
C1—C2—C3—C40.7 (7)C96—C91—C92—C931.1 (6)
C2—C1—C6—C50.7 (5)C97—C98—C99—O1562.6 (4)
C2—C3—C4—C50.1 (7)Si6—C101—C102—C103177.4 (3)
C3—C4—C5—C60.4 (6)Si6—C101—C106—C105177.1 (3)
C4—C5—C6—C10.0 (5)Si6—C111—C112—C113178.7 (3)
C6—C1—C2—C31.0 (6)Si6—C111—C116—C115179.3 (3)
C7—Si1—O1—C17172.6 (2)Si6—O16—C117—C11891.5 (8)
C7—Si1—C1—C289.4 (3)Si6—O216—C217—C218161.3 (13)
C7—Si1—C1—C689.1 (3)C101—Si6—C107—C10854.2 (3)
C7—Si1—C11—C12168.3 (2)C101—Si6—C107—C109172.8 (3)
C7—Si1—C11—C1615.0 (3)C101—Si6—C107—C11064.5 (3)
C11—Si1—O1—C1749.0 (3)C101—Si6—C111—C11247.0 (3)
C11—Si1—C1—C238.5 (3)C101—Si6—C111—C116133.9 (3)
C11—Si1—C1—C6142.9 (3)C101—Si6—O16—C11789.7 (7)
C11—Si1—C7—C869.2 (3)C101—Si6—O216—C21768.7 (16)
C11—Si1—C7—C9172.1 (2)C101—C102—C103—C1040.1 (7)
C11—Si1—C7—C1054.0 (3)C102—C101—C106—C1050.5 (6)
C11—C12—C13—C141.4 (5)C102—C103—C104—C1050.1 (7)
C12—C11—C16—C150.2 (5)C103—C104—C105—C1060.3 (7)
C12—C13—C14—C151.4 (5)C104—C105—C106—C1010.6 (6)
C13—C14—C15—C160.8 (5)C106—C101—C102—C1030.1 (6)
C14—C15—C16—C110.2 (5)C107—Si6—C101—C10295.6 (3)
C16—C11—C12—C130.8 (5)C107—Si6—C101—C10681.9 (3)
C17—C18—C19—O3179.2 (3)C107—Si6—C111—C112170.8 (3)
Si2—O4—C37—C38131.5 (3)C107—Si6—C111—C11610.2 (4)
Si2—C21—C22—C23178.3 (3)C107—Si6—O16—C117153.2 (6)
Si2—C21—C26—C25178.7 (3)C107—Si6—O216—C217174.0 (13)
Si2—C31—C32—C33179.1 (3)C111—Si6—C101—C10231.4 (3)
Si2—C31—C36—C35179.0 (3)C111—Si6—C101—C106151.1 (3)
Si3—O7—C57—C58156.1 (3)C111—Si6—C107—C108176.1 (3)
Si3—C41—C42—C43179.6 (4)C111—Si6—C107—C10965.2 (3)
Si3—C41—C46—C45179.9 (3)C111—Si6—C107—C11057.5 (3)
Si3—C51—C52—C53179.8 (3)C111—Si6—O16—C11731.4 (7)
Si3—C51—C56—C55179.9 (3)C111—Si6—O216—C21743.3 (16)
O4—Si2—C21—C22104.8 (3)C111—C112—C113—C1140.9 (6)
O4—Si2—C21—C2673.9 (3)C112—C111—C116—C1150.2 (5)
O4—Si2—C27—C2856.4 (3)C112—C113—C114—C1150.8 (6)
O4—Si2—C27—C29179.6 (3)C113—C114—C115—C1160.1 (5)
O4—Si2—C27—C3060.9 (3)C114—C115—C116—C1110.4 (5)
O4—Si2—C31—C32159.7 (3)C116—C111—C112—C1130.4 (5)
O4—Si2—C31—C3621.7 (3)O16—Si6—C101—C102154.4 (4)
O4—C37—C38—O5179.3 (3)O16—Si6—C101—C10628.1 (4)
O4—C37—C38—C3958.4 (4)O16—Si6—C107—C10865.9 (4)
O5—C38—C39—O668.0 (4)O16—Si6—C107—C10952.8 (4)
O7—Si3—C41—C42113.4 (3)O16—Si6—C107—C110175.4 (4)
O7—Si3—C41—C4665.7 (3)O16—Si6—C111—C11278.2 (4)
O7—Si3—C47—C4857.6 (3)O16—Si6—C111—C116100.8 (4)
O7—Si3—C47—C49176.7 (3)O16—C117—C118—O17172.6 (5)
O7—Si3—C47—C5061.0 (4)O16—C117—C118—C11962.4 (7)
O7—Si3—C51—C52157.6 (3)O17—C118—C119—O1857.0 (6)
O7—Si3—C51—C5623.1 (3)C117—C118—C119—O1867.1 (6)
O7—C57—C58—O867.7 (4)O216—Si6—C101—C102144.9 (7)
O7—C57—C58—C5955.6 (4)O216—Si6—C101—C10637.6 (7)
O8—C58—C59—O964.2 (4)O216—Si6—C107—C10856.7 (7)
C21—Si2—O4—C379.5 (4)O216—Si6—C107—C10962.0 (7)
C21—Si2—C27—C2866.8 (4)O216—Si6—C107—C110175.4 (7)
C21—Si2—C27—C2956.4 (3)O216—Si6—C111—C11260.0 (5)
C21—Si2—C27—C30176.0 (3)O216—Si6—C111—C116119.1 (5)
C21—Si2—C31—C3240.4 (3)O216—C217—C218—O217177.8 (10)
C21—Si2—C31—C36141.1 (3)O216—C217—C218—C21953.8 (13)
C21—C22—C23—C240.8 (6)O217—C218—C219—O21851.5 (15)
C22—C21—C26—C250.1 (5)C217—C218—C219—O218174.7 (8)
C22—C23—C24—C250.9 (6)Si7—O19—C137—C138169.6 (3)
C23—C24—C25—C260.5 (6)Si7—C131—C132—C133179.6 (4)
C24—C25—C26—C210.1 (6)Si7—C131—C136—C135179.0 (4)
C26—C21—C22—C230.4 (5)Si7—C121—C122—C123179.0 (12)
C27—Si2—O4—C37116.1 (4)Si7—C121—C126—C125179.3 (9)
C27—Si2—C21—C2215.6 (4)Si7—C161—C162—C163175.7 (15)
C27—Si2—C21—C26165.7 (3)Si7—C161—C166—C165175.9 (14)
C27—Si2—C31—C3286.6 (3)O19—Si7—C127—C128174.8 (3)
C27—Si2—C31—C3692.0 (3)O19—Si7—C127—C12956.1 (3)
C31—Si2—O4—C37127.5 (4)O19—Si7—C127—C13063.1 (3)
C31—Si2—C21—C22139.6 (3)O19—Si7—C131—C132153.8 (3)
C31—Si2—C21—C2641.7 (3)O19—Si7—C131—C13626.1 (4)
C31—Si2—C27—C28169.5 (3)O19—Si7—C121—C122120.3 (15)
C31—Si2—C27—C2967.3 (3)O19—Si7—C121—C12658.6 (17)
C31—Si2—C27—C3052.3 (3)O19—C137—C138—O2080.1 (4)
C31—C32—C33—C340.3 (6)O19—C137—C138—C13948.4 (4)
C32—C31—C36—C350.3 (6)O20—C138—C139—O2156.3 (4)
C32—C33—C34—C351.3 (6)C127—Si7—O19—C13745.0 (4)
C33—C34—C35—C361.5 (6)C127—Si7—C131—C13286.1 (4)
C34—C35—C36—C310.7 (6)C127—Si7—C131—C13694.0 (4)
C36—C31—C32—C330.5 (6)C127—Si7—C121—C1226 (2)
C37—C38—C39—O6172.5 (3)C127—Si7—C121—C126175.1 (12)
C41—Si3—O7—C5754.6 (3)C131—Si7—O19—C137163.0 (3)
C41—Si3—C47—C48177.4 (3)C131—Si7—C127—C12860.7 (3)
C41—Si3—C47—C4958.2 (3)C131—Si7—C127—C12958.0 (3)
C41—Si3—C47—C5064.1 (4)C131—Si7—C127—C130177.1 (3)
C41—Si3—C51—C5241.1 (3)C131—Si7—C121—C122129.4 (16)
C41—Si3—C51—C56139.5 (3)C131—Si7—C121—C12651.8 (15)
C41—C42—C43—C440.1 (7)C131—C132—C133—C1340.9 (8)
C42—C41—C46—C451.0 (5)C132—C131—C136—C1351.1 (7)
C42—C43—C44—C450.4 (7)C132—C133—C134—C1351.6 (8)
C43—C44—C45—C460.0 (6)C133—C134—C135—C1361.0 (8)
C44—C45—C46—C410.7 (6)C134—C135—C136—C1310.4 (8)
C46—C41—C42—C430.6 (6)C136—C131—C132—C1330.5 (7)
C47—Si3—O7—C5773.1 (3)C137—C138—C139—O21175.0 (3)
C47—Si3—C41—C4212.2 (4)C121—Si7—O19—C13783.2 (8)
C47—Si3—C41—C46168.8 (3)C121—Si7—C127—C12861.8 (8)
C47—Si3—C51—C5284.4 (3)C121—Si7—C127—C129179.5 (8)
C47—Si3—C51—C5694.9 (3)C121—Si7—C127—C13060.4 (8)
C51—Si3—O7—C57169.9 (3)C121—Si7—C131—C13240.9 (5)
C51—Si3—C41—C42134.7 (3)C121—Si7—C131—C136139.1 (5)
C51—Si3—C41—C4646.3 (3)C121—C122—C123—C1243 (2)
C51—Si3—C47—C4855.5 (3)C122—C121—C126—C1252 (2)
C51—Si3—C47—C4963.7 (3)C122—C123—C124—C1254 (3)
C51—Si3—C47—C50174.1 (3)C123—C124—C125—C1263 (3)
C51—C52—C53—C540.3 (5)C124—C125—C126—C1212.3 (19)
C52—C51—C56—C550.8 (5)C126—C121—C122—C1232 (2)
C52—C53—C54—C550.2 (6)C161—Si7—O19—C13779.1 (11)
C53—C54—C55—C560.3 (6)C161—Si7—C127—C12860.7 (10)
C54—C55—C56—C510.3 (5)C161—Si7—C127—C129179.4 (10)
C56—C51—C52—C530.8 (5)C161—Si7—C127—C13061.5 (10)
C57—C58—C59—O9174.0 (3)C161—Si7—C131—C13235.3 (6)
Si4—O10—C77—C78164.8 (3)C161—Si7—C131—C136144.6 (6)
Si4—C61—C62—C63174.3 (4)C161—C162—C163—C1644 (3)
Si4—C61—C66—C65174.8 (4)C162—C161—C166—C1655 (3)
Si4—C71—C72—C73172.6 (3)C162—C163—C164—C1653 (3)
Si4—C71—C76—C75172.5 (4)C163—C164—C165—C1663 (3)
O10—Si4—C61—C62163.7 (3)C164—C165—C166—C1614 (3)
O10—Si4—C61—C6612.1 (3)C166—C161—C162—C1635 (3)
O10—Si4—C67—C68171.4 (3)Si8—C141—C142—C143175.7 (4)
O10—Si4—C67—C6966.7 (3)Si8—C141—C146—C145174.8 (4)
O10—Si4—C67—C7053.1 (3)Si8—C151—C152—C153174.3 (3)
O10—Si4—C71—C72177.6 (3)Si8—C151—C156—C155173.8 (3)
O10—Si4—C71—C768.9 (4)Si8—O22—C157—C158130.4 (8)
O10—C77—C78—O1173.7 (4)Si8—O32—C257—C258151 (2)
O10—C77—C78—C79168.4 (3)C141—Si8—C147—C14851.9 (4)
O11—C78—C79—O1266.7 (4)C141—Si8—C147—C14970.3 (3)
C61—Si4—O10—C77164.3 (3)C141—Si8—C147—C150170.5 (3)
C61—Si4—C67—C6858.5 (3)C141—Si8—C151—C152121.7 (3)
C61—Si4—C67—C69179.6 (3)C141—Si8—C151—C15663.6 (3)
C61—Si4—C67—C7059.8 (3)C141—Si8—O22—C15741.2 (7)
C61—Si4—C71—C7272.8 (3)C141—Si8—O32—C25728 (3)
C61—Si4—C71—C76100.7 (3)C141—C142—C143—C1440.8 (7)
C61—C62—C63—C640.1 (7)C142—C141—C146—C1451.4 (6)
C62—C61—C66—C651.2 (6)C142—C143—C144—C1451.3 (7)
C62—C63—C64—C651.8 (8)C143—C144—C145—C1460.4 (7)
C63—C64—C65—C662.2 (9)C144—C145—C146—C1411.0 (7)
C64—C65—C66—C610.7 (8)C146—C141—C142—C1430.5 (6)
C66—C61—C62—C631.6 (6)C147—Si8—C141—C142128.6 (3)
C67—Si4—O10—C7744.9 (4)C147—Si8—C141—C14655.4 (4)
C67—Si4—C61—C6277.6 (3)C147—Si8—C151—C152110.7 (3)
C67—Si4—C61—C66106.6 (3)C147—Si8—C151—C15664.0 (3)
C67—Si4—C71—C7252.3 (4)C147—Si8—O22—C157163.5 (6)
C67—Si4—C71—C76134.2 (3)C147—Si8—O32—C257156 (2)
C71—Si4—O10—C7782.1 (4)C151—Si8—C141—C1424.6 (4)
C71—Si4—C61—C6248.8 (3)C151—Si8—C141—C146179.4 (3)
C71—Si4—C61—C66127.0 (3)C151—Si8—C147—C148176.6 (3)
C71—Si4—C67—C6864.2 (3)C151—Si8—C147—C14954.4 (3)
C71—Si4—C67—C6957.7 (3)C151—Si8—C147—C15064.8 (3)
C71—Si4—C67—C70177.5 (2)C151—Si8—O22—C15781.2 (7)
C71—C72—C73—C740.8 (7)C151—Si8—O32—C25788 (3)
C72—C71—C76—C751.6 (7)C151—C152—C153—C1540.1 (6)
C72—C73—C74—C751.0 (7)C152—C151—C156—C1551.1 (5)
C73—C74—C75—C761.6 (8)C152—C153—C154—C1550.9 (6)
C74—C75—C76—C711.9 (9)C153—C154—C155—C1560.6 (6)
C76—C71—C72—C731.1 (6)C154—C155—C156—C1510.4 (5)
C77—C78—C79—O12173.7 (3)C156—C151—C152—C1530.8 (6)
Si5—O13—C97—C98161.7 (2)O22—Si8—C141—C142118.2 (4)
Si5—C81—C82—C83179.1 (3)O22—Si8—C141—C14657.8 (5)
Si5—C81—C86—C85178.8 (3)O22—Si8—C147—C14866.7 (5)
Si5—C91—C92—C93177.1 (3)O22—Si8—C147—C149171.1 (5)
Si5—C91—C96—C95176.5 (3)O22—Si8—C147—C15051.9 (5)
O13—Si5—C81—C82126.1 (3)O22—Si8—C151—C1520.7 (5)
O13—Si5—C81—C8654.0 (3)O22—Si8—C151—C156174.0 (5)
O13—Si5—C87—C8848.3 (3)O22—C157—C158—O2363.1 (8)
O13—Si5—C87—C89166.7 (3)O22—C157—C158—C15956.6 (7)
O13—Si5—C87—C9072.6 (4)O23—C158—C159—O2465.2 (12)
O13—Si5—C91—C920.4 (3)C157—C158—C159—O24173.4 (12)
O13—Si5—C91—C96178.4 (3)O32—Si8—C141—C142105.5 (8)
O13—C97—C98—O1462.3 (4)O32—Si8—C141—C14670.5 (8)
O13—C97—C98—C9960.4 (4)O32—Si8—C147—C14872.1 (11)
O14—C98—C99—O15173.5 (2)O32—Si8—C147—C149165.7 (11)
C81—Si5—O13—C9733.8 (3)O32—Si8—C147—C15046.5 (11)
C81—Si5—C87—C8871.1 (4)O32—Si8—C151—C1527.3 (10)
C81—Si5—C87—C8947.3 (4)O32—Si8—C151—C156178.0 (10)
C81—Si5—C87—C90168.0 (3)O32—C257—C258—O33170.4 (17)
C81—Si5—C91—C92120.8 (3)O32—C257—C258—C25949 (2)
C81—Si5—C91—C9661.1 (3)O33—C258—C259—O3449 (3)
C81—C82—C83—C840.1 (7)C257—C258—C259—O34172 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2···O180.842.032.841 (4)163
O2—H2···O2180.842.112.828 (7)143
O3—H3A···O230.841.932.752 (4)165
O5—H5A···O90.841.812.651 (4)176
O6—H6A···O14i0.841.902.707 (3)161
O8—H8···O60.842.062.814 (3)149
O9—H9···O240.842.062.84 (2)154
O11—H11···O60.841.952.782 (4)174
O12—H12G···O240.842.333.00 (2)137
O14—H14G···O130.842.442.839 (3)110
O15—H15H···O21ii0.841.852.676 (3)169
O17—H17···O120.841.832.615 (4)156
O18—H18···O150.841.932.745 (4)164
C119—H11G···O30.992.393.222 (7)141
O218—H218···O150.841.762.599 (8)176
O20—H20···O50.842.002.794 (4)157
O21—H21···O80.841.892.727 (4)174
C138—H138···O3i1.002.503.320 (5)139
O23—H23···O170.841.872.697 (5)169
O24—H24···O20.841.962.78 (2)163
Symmetry codes: (i) x1, y, z; (ii) x+1, y, z.
 

Funding information

Financial support from the State University of New York for acquisition and maintenance of the X-ray diffractometer is gratefully acknowledged.

References

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