research communications
and of 10,10′-oxybis(9-thia-10-hydro-10-boraanthracene)
aInstitut für Anorganische und Analytische Chemie, Goethe-Universität Frankfurt, Max-von-Laue-Strasse 7, 60438 Frankfurt am Main, Germany
*Correspondence e-mail: bolte@chemie.uni-frankfurt.de
We have encountered two polymorphs of the title compound, C24H16B2OS2, both of which display almost the same unit-cell parameters. Compound (I) crystallizes in the non-centrosymmetric P21 with four molecules in the These molecules are related by As a result, the looks like P21/c, but the structure cannot be refined successfully in that Compound (II) on the other hand crystallizes in the centrosymmetric P21/c with only two molecules in the The crystals studied for (I) and (II) were both non-merohedral twins.
Keywords: crystal structure; twinning; pseudo-symmetry; polymorphism.
1. Chemical context
Extended, conjugated π-systems are of great interest for both fundamental as well as applied materials research. They are typically utilized as key components for optoelectronic devices, such as organic field-effect transistors (OFETs), organic light-emitting diodes (OLEDs), and organic photovoltaics (OPVs), or as electrode materials in lithium batteries, often acting as the functional layer within these devices (Wu et al., 2007; Harvey, 1997). Archetypal examples from this class of compounds are polycyclic aromatic hydrocarbons (PAHs), which can be considered as well-defined cutouts of graphene with adjustable molecular structure design and predictable supramolecular arrangements (Rieger & Müllen, 2010). The properties of these all-carbon compounds can be further improved by substitutional doping with main-group elements, which has long been known for elements such as nitrogen, phosphorous, or sulfur (Stępień et al., 2017). However, only a few boron-doped PAHs have been synthesized to date, mainly because of synthetic difficulties (von Grotthuss et al., 2018).
The three-coordinate boron centre can be regarded as an equivalent to a pz orbital, and therefore acts as both a π-electron acceptor and σ-electron donor. The combination of electron-deficient boron centres with pnictogens or chalcogens, respectively, leads to compounds isoelectronic to the all-carbon systems (Liu & Marder, 2008). Thus, we set out to design extended, conjugated π-systems, which also incorporate sulfur atoms in addition to boron centres.
due to its vacant2. Structural commentary
Molecules of the title compounds (Figs. 1–4) feature two 9-thia-10-bora-anthracene moieties connected by an oxygen bridge. The dihedral angles between the two 9-thia-10-bora-anthracene moieties in (I) are 86.26 (6)° for molecule A, 88.07 (5)° for molecule B, 85.82 (5)° for molecule C, 89.69 (6)° for molecule D.
The dihedral angles between the two 9-thia-10-bora-anthracene moieties in (II) are 84.03 (9)° for molecule 1 and 87.19 (9)° for molecule A.
Molecules A and C of (I) show a similar dihedral angle as molecule 1 of (II) and molecules B and D of (I) have a dihedral angle close to the one of molecule A of (II).
The B—O—B angles are significantly widened in both structures [(I): B2A—O1A—B1A 146.0 (6)°, B1B—O1B—B2B 164.8 (7)°, B2C—O1C—B1C 166.0 (7)°, B1D—O1D—B2D 165.9 (7)°; (II): B2—O1—B1 172.0 (7)° B1A—O1A—B2A 159.5 (7)°].
3. Supramolecular features
The molecular packing in both structures is very similar. In Figs. 5 and 6, molecules that occupy a similar position in both structures are drawn with the same colour in order to illustrate the similarities between the structures.
In (I), there are three C—H⋯π interactions with H⋯centroid (Cg) distances less than 3.0 Å [C4D—H4D⋯Cg(C21A–C26A)i: H⋯Cg = 2.90 Å, C—H⋯Cg = 137°; C14C—H14C⋯Cg(C1C–C6C)ii: H⋯Cg = 2.93 Å, C—H⋯Cg = 139°; C5B—H5B⋯Cg(C1D–C6D)iii: H⋯Cg = 2.78 Å, C—H⋯Cg = 139°; symmetry codes: (i) 1 − x, + y, 1 − z; (ii) 1 − x, − + y, 1 − z; (iii) 1 − x, + y, 1 − z] and there is a π–π interaction between the thia-boraanthracene fragment of molecule B with the thia-boraanthracene fragment of molecule C (transformed by x, y + 1, z) with an approximate distance of 3.8 Å between the thia-boraanthracene planes (Fig. 7).
In (II), there are two C—H⋯π interactions with H⋯Cg less than 3.0 Å [C4A—H4A⋯Cg(C11A–C16A)i: H⋯Cg = 2.77 Å, C—H⋯Cg = 147°; C15A—H15A⋯Cg(C31–C36)ii: H⋯Cg = 2.91 Å, C—H⋯Cg = 138°; symmetry codes: (i) x, − y, + z; (ii) 1 − x, 1 − y, −z] and there is a π–π interaction between two thia-boraanthracene fragment related by a centre of inversion (−x + 1, −y + 1, −z + 1) with an approximate distance of 3.8 Å between the thia-boraanthracene planes (Fig. 8).
4. Database survey
There are structures in the CSD (version 5.40 of November 2018; Groom et al., 2016) in which the thia-boraanthracene scaffold is comparable with the title compound, namely 2,9-di-t-butyl-7,14-dimesityl-7,14-dihydro-5,12-dithia-7,16-diborapentacene (LIPFAS; Agou et al., 2007), 10-mesityl-10H-9-thia-10-boraanthracene (LIPFEW; Agou et al., 2007) and 10-mesityl-2,3,7,8-tetramethoxy-10H-phenothiaborine (QONKAG; Kobayashi et al., 2009). The B—C and S—C bond lengths as well as the C—B—C and C—S—C bond angles do not vary markedly between (I), (II) and the three comparable structures retrieved from the CSD (see Table 1).
5. Synthesis and crystallization
10-Bromo-9-thia-10-hydro-10-borananthracene was synthesized according to a literature known procedure (Solé & Gabbaï, 2004). 2-Aminoethanol (60 mg, 0.98 mmol) was added to a solution of 10-bromo-9-thia-boraanthracene (90 mg, 0.33 mmol) in 10 mL of toluene at room temperature. The yellow solution turned colorless overnight and a fluffy precipitate formed. The solvent was removed and the obtained white solid was dissolved in 5 mL of ethanol without further purification. 1 mL of 6N HCl was added to this clear solution at 273 K, after which the reaction mixture turned opaque, further addition of 5 mL of 1N HCl caused the formation of a voluminous precipitate. After stirring for 90 minutes at 273 K, the reaction mixture was filtered, and the residue was washed with ice-cold water (3 × 3 mL). The remaining white solid was dried under vacuum at 333 K to remove traces of water and was afterwards sublimated under vacuum at 503 K to give 10,10′-oxybis[9-thia-10-hydro-10-boraanthracene] as crystalline material. Yield: 53 mg (0.13 mmol, 80%).
Note: Crystals of polymorph (I) were obtained via slow evaporation of a of 10,10′-oxybis[9-thia-10-hydro-10-boraanthracene] in CH2Cl2 at room temperature. Crystals of polymorph (II) were obtained via of 10,10′-oxybis[9-thia-10-hydro-10-boraanthracene].
1H NMR (500.18 MHz, CD2Cl2): δ = 8.02 (dd, 3JH-H = 7.6 Hz, 4JH-H = 0.8 Hz, 2H, H-4,5), 7.69 (d, 3JH-H = 8.0 Hz, 2H, H-1,8), 7.60–7.55 (m, 2H, H-2,7), 7.25 ppm (t, 3JH-H = 7.5 Hz, 2H, H-3,6).
13C{1H} NMR (125.78 MHz, CD2Cl2): δ = 125.2 (C-3,6), 126.0 (C-1,8), 129.0 (C-4a,10a), 132.1 (C-2,7), 135.0 (C-4,5), 145.9 ppm (C-8a,9a)
11B NMR (160.5 MHz, CD2Cl2): δ = 39.2 ppm
EA (%): Calculated for C24H16B2OS2 [406.14]: C 70.98, H 3.97, S 15.79; found: C 70.14, H 4.09, S 16.06
6. Refinement
Crystal data, data collection and structure . The H atoms for both structures were refined using a riding model with C—H = 0.95 Å and with Uiso(H) = 1.2Ueq(C). The fractional contribution of the minor twin domain refined to 0.4753 (7) for (I) and 0.4547 (15) for (II). The of (I) could not be reliably determined, the Flack x parameter (Parsons et al., 2013) refined to 0.28 (3).
details are summarized in Table 2It is remarkable that (I) and (II) show almost the same cell parameters. The a and c axes of (II) were chosen in order to refine the structure in the conventional setting for P21/c. Compound (I) crystallizes in the monoclinic non-centrosymmetric P21 with four molecules in the A search for higher symmetry with the program PLATON (Spek, 2009) reveals that 97% of the structure complies with a centre of inversion and PLATON suggests a change to P21/c. However, the structure cannot be refined successfully in this The displacement parameters of two atoms go NPD and the figures of merit are rather bad (R1 = 0.339, wR2 = 0.722). On the other hand, compound (II) can be refined in the centrosymmetric P21/c with just two molecules in the A closer look at the systematic absence exceptions for (I) (Table 3) and (II) (Table 4) reveals a remarkable difference between the two. For (I), the reflections which should be extinct for an a glide plane are weaker than those for a c or an n glide plane. Nevertheless, they are definitely observed. For (II), on the other hand, the reflections which should be extinct for a c glide plane are doubtlessly extinct. In (II), the displacement ellipsoids of some C atoms in the outer positions of the aromatic rings are enlarged, which is most probably due to slight disorder. This disorder can be explained by a rotation of the thia-boraanthracene moiety about an axis perpendicular to the mean plane of this fragment running through the center of the central ring.
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Supporting information
https://doi.org/10.1107/S205698901900522X/lh5900sup1.cif
contains datablocks I, II, global. DOI:Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S205698901900522X/lh5900Isup2.hkl
Structure factors: contains datablock II. DOI: https://doi.org/10.1107/S205698901900522X/lh5900IIsup3.hkl
Supporting information file. DOI: https://doi.org/10.1107/S205698901900522X/lh5900Isup4.cml
NMR spectrum 1. DOI: https://doi.org/10.1107/S205698901900522X/lh5900sup5.pdf
NMR spectrum 2. DOI: https://doi.org/10.1107/S205698901900522X/lh5900sup6.pdf
NMR spectrum 3. DOI: https://doi.org/10.1107/S205698901900522X/lh5900sup7.pdf
For both structures, data collection: X-AREA (Stoe & Cie, 2001); cell
X-AREA (Stoe & Cie, 2001); data reduction: X-AREA (Stoe & Cie, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015). Molecular graphics: XP in SHELXTL-Plus (Sheldrick, 2008)' and Mercury (Macrae et al., 2008) for (I); XP in SHELXTL-Plus (Sheldrick, 2008) for (II). Software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015) and publCIF (Westrip, 2010) for (I); SHELXL2014 (Sheldrick, 2014) for (II).C24H16B2OS2 | F(000) = 1680 |
Mr = 406.11 | Dx = 1.371 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71073 Å |
a = 13.2989 (11) Å | Cell parameters from 16197 reflections |
b = 12.7097 (7) Å | θ = 3.3–25.9° |
c = 23.3300 (16) Å | µ = 0.28 mm−1 |
β = 93.727 (6)° | T = 173 K |
V = 3935.0 (5) Å3 | Block, colourless |
Z = 8 | 0.26 × 0.25 × 0.25 mm |
Stoe IPDS II two-circle diffractometer | 48969 independent reflections |
Radiation source: Genix 3D IµS microfocus X-ray source | 39838 reflections with I > 2σ(I) |
ω scans | θmax = 25.9°, θmin = 3.4° |
Absorption correction: multi-scan (X-Area; Stoe & Cie, 2001) | h = −16→16 |
Tmin = 0.787, Tmax = 1.000 | k = −15→15 |
48969 measured reflections | l = −28→28 |
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.045 | w = 1/[σ2(Fo2) + (0.0272P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.082 | (Δ/σ)max = 0.001 |
S = 0.90 | Δρmax = 0.32 e Å−3 |
48969 reflections | Δρmin = −0.25 e Å−3 |
1046 parameters | Absolute structure: Flack x determined using 5084 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013) |
1 restraint | Absolute structure parameter: 0.28 (3) |
Primary atom site location: structure-invariant direct methods |
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. |
Refinement. Refined as a 2-component twin. |
x | y | z | Uiso*/Ueq | ||
S1A | 0.89147 (14) | 0.21177 (14) | −0.06026 (6) | 0.0298 (4) | |
S2A | 0.90496 (15) | 0.13029 (17) | 0.31658 (7) | 0.0455 (5) | |
O1A | 0.8426 (3) | 0.2439 (4) | 0.13221 (17) | 0.0336 (11) | |
B1A | 0.8609 (6) | 0.2311 (6) | 0.0747 (3) | 0.0265 (17) | |
B2A | 0.8614 (6) | 0.2077 (7) | 0.1862 (3) | 0.0274 (17) | |
C1A | 0.9542 (5) | 0.2799 (5) | 0.0503 (3) | 0.0257 (15) | |
C2A | 0.9708 (5) | 0.2760 (5) | −0.0082 (3) | 0.0252 (15) | |
C3A | 1.0560 (5) | 0.3245 (5) | −0.0302 (3) | 0.0312 (16) | |
H3A | 1.0654 | 0.3228 | −0.0702 | 0.037* | |
C4A | 1.1257 (6) | 0.3745 (6) | 0.0075 (3) | 0.0401 (19) | |
H4A | 1.1838 | 0.4062 | −0.0068 | 0.048* | |
C5A | 1.1114 (6) | 0.3785 (6) | 0.0656 (3) | 0.0429 (19) | |
H5A | 1.1590 | 0.4133 | 0.0911 | 0.052* | |
C6A | 1.0284 (6) | 0.3320 (6) | 0.0861 (3) | 0.0366 (18) | |
H6A | 1.0201 | 0.3347 | 0.1262 | 0.044* | |
C11A | 0.7812 (5) | 0.1704 (5) | 0.0356 (3) | 0.0258 (15) | |
C12A | 0.7920 (5) | 0.1584 (5) | −0.0237 (3) | 0.0242 (15) | |
C13A | 0.7216 (5) | 0.1003 (5) | −0.0577 (3) | 0.0307 (16) | |
H13A | 0.7299 | 0.0928 | −0.0976 | 0.037* | |
C14A | 0.6403 (6) | 0.0536 (6) | −0.0341 (3) | 0.0333 (17) | |
H14A | 0.5934 | 0.0137 | −0.0577 | 0.040* | |
C15A | 0.6268 (6) | 0.0650 (6) | 0.0244 (3) | 0.0399 (19) | |
H15A | 0.5707 | 0.0337 | 0.0410 | 0.048* | |
C16A | 0.6963 (6) | 0.1224 (6) | 0.0575 (3) | 0.0349 (17) | |
H16A | 0.6866 | 0.1300 | 0.0973 | 0.042* | |
C21A | 0.8145 (5) | 0.2684 (6) | 0.2350 (3) | 0.0291 (16) | |
C22A | 0.8274 (5) | 0.2385 (6) | 0.2936 (3) | 0.0341 (17) | |
C23A | 0.7834 (6) | 0.2916 (7) | 0.3374 (3) | 0.048 (2) | |
H23A | 0.7915 | 0.2669 | 0.3759 | 0.058* | |
C24A | 0.7280 (6) | 0.3800 (7) | 0.3245 (3) | 0.050 (2) | |
H24A | 0.6995 | 0.4186 | 0.3543 | 0.059* | |
C25A | 0.7132 (6) | 0.4136 (7) | 0.2684 (3) | 0.048 (2) | |
H25A | 0.6739 | 0.4746 | 0.2598 | 0.058* | |
C26A | 0.7551 (6) | 0.3594 (6) | 0.2245 (3) | 0.0405 (19) | |
H26A | 0.7436 | 0.3840 | 0.1862 | 0.049* | |
C31A | 0.9257 (5) | 0.1074 (6) | 0.1989 (3) | 0.0317 (17) | |
C32A | 0.9480 (5) | 0.0728 (6) | 0.2551 (3) | 0.0385 (18) | |
C33A | 1.0096 (6) | −0.0163 (6) | 0.2661 (3) | 0.047 (2) | |
H33A | 1.0246 | −0.0390 | 0.3045 | 0.057* | |
C34A | 1.0479 (6) | −0.0704 (6) | 0.2214 (4) | 0.048 (2) | |
H34A | 1.0897 | −0.1301 | 0.2290 | 0.058* | |
C35A | 1.0260 (5) | −0.0385 (6) | 0.1655 (3) | 0.0402 (17) | |
H35A | 1.0517 | −0.0765 | 0.1346 | 0.048* | |
C36A | 0.9669 (5) | 0.0486 (5) | 0.1548 (3) | 0.0331 (16) | |
H36A | 0.9531 | 0.0702 | 0.1161 | 0.040* | |
S1B | 0.88729 (15) | 0.68772 (15) | 0.17437 (7) | 0.0365 (4) | |
S2B | 0.89332 (14) | 0.73517 (14) | 0.56106 (6) | 0.0332 (4) | |
O1B | 0.8427 (4) | 0.7147 (5) | 0.36589 (19) | 0.0488 (14) | |
B1B | 0.8557 (6) | 0.7069 (7) | 0.3093 (3) | 0.034 (2) | |
B2B | 0.8564 (6) | 0.7241 (6) | 0.4239 (3) | 0.0273 (18) | |
C1B | 0.8059 (5) | 0.7855 (5) | 0.2684 (3) | 0.0302 (16) | |
C2B | 0.8154 (5) | 0.7830 (6) | 0.2089 (3) | 0.0280 (15) | |
C3B | 0.7685 (5) | 0.8556 (6) | 0.1712 (3) | 0.0380 (18) | |
H3B | 0.7769 | 0.8516 | 0.1312 | 0.046* | |
C4B | 0.7088 (6) | 0.9345 (6) | 0.1934 (3) | 0.050 (2) | |
H4B | 0.6758 | 0.9841 | 0.1682 | 0.060* | |
C5B | 0.6977 (6) | 0.9405 (6) | 0.2510 (4) | 0.048 (2) | |
H5B | 0.6572 | 0.9943 | 0.2659 | 0.057* | |
C6B | 0.7454 (5) | 0.8684 (6) | 0.2878 (3) | 0.0379 (18) | |
H6B | 0.7373 | 0.8746 | 0.3278 | 0.046* | |
C11B | 0.9194 (5) | 0.6136 (6) | 0.2870 (3) | 0.0307 (16) | |
C12B | 0.9361 (5) | 0.6028 (6) | 0.2288 (3) | 0.0299 (16) | |
C13B | 0.9929 (6) | 0.5182 (6) | 0.2077 (3) | 0.042 (2) | |
H13B | 1.0017 | 0.5115 | 0.1678 | 0.050* | |
C14B | 1.0352 (6) | 0.4457 (6) | 0.2466 (4) | 0.047 (2) | |
H14B | 1.0749 | 0.3899 | 0.2332 | 0.056* | |
C15B | 1.0206 (6) | 0.4534 (7) | 0.3044 (3) | 0.049 (2) | |
H15B | 1.0487 | 0.4022 | 0.3305 | 0.059* | |
C16B | 0.9645 (6) | 0.5363 (6) | 0.3242 (3) | 0.042 (2) | |
H16B | 0.9560 | 0.5415 | 0.3642 | 0.050* | |
C21B | 0.9479 (5) | 0.7871 (5) | 0.4509 (3) | 0.0312 (16) | |
C22B | 0.9658 (6) | 0.7958 (5) | 0.5104 (3) | 0.0325 (17) | |
C23B | 1.0491 (6) | 0.8539 (6) | 0.5348 (3) | 0.0416 (19) | |
H23B | 1.0604 | 0.8593 | 0.5753 | 0.050* | |
C24B | 1.1135 (7) | 0.9023 (7) | 0.4989 (4) | 0.054 (2) | |
H24B | 1.1697 | 0.9410 | 0.5149 | 0.065* | |
C25B | 1.0967 (7) | 0.8947 (7) | 0.4397 (4) | 0.052 (2) | |
H25B | 1.1415 | 0.9284 | 0.4154 | 0.062* | |
C26B | 1.0157 (6) | 0.8390 (6) | 0.4160 (3) | 0.0418 (19) | |
H26B | 1.0051 | 0.8352 | 0.3754 | 0.050* | |
C31B | 0.7808 (5) | 0.6710 (5) | 0.4614 (3) | 0.0273 (15) | |
C32B | 0.7926 (5) | 0.6726 (5) | 0.5221 (3) | 0.0256 (15) | |
C33B | 0.7230 (6) | 0.6218 (6) | 0.5553 (3) | 0.0355 (17) | |
H33B | 0.7322 | 0.6233 | 0.5960 | 0.043* | |
C34B | 0.6418 (6) | 0.5701 (6) | 0.5294 (3) | 0.043 (2) | |
H34B | 0.5952 | 0.5354 | 0.5522 | 0.051* | |
C35B | 0.6275 (6) | 0.5686 (6) | 0.4695 (4) | 0.044 (2) | |
H35B | 0.5708 | 0.5335 | 0.4516 | 0.052* | |
C36B | 0.6952 (6) | 0.6177 (6) | 0.4365 (3) | 0.0388 (18) | |
H36B | 0.6843 | 0.6160 | 0.3959 | 0.047* | |
S1C | 0.61092 (14) | −0.08919 (13) | 0.43175 (7) | 0.0313 (4) | |
S2C | 0.61166 (15) | −0.07447 (15) | 0.82018 (7) | 0.0362 (4) | |
O1C | 0.6394 (4) | −0.0556 (4) | 0.62671 (18) | 0.0512 (15) | |
B1C | 0.6362 (7) | −0.0753 (6) | 0.5685 (3) | 0.033 (2) | |
B2C | 0.6316 (7) | −0.0595 (7) | 0.6850 (3) | 0.0325 (19) | |
C1C | 0.7171 (5) | −0.0266 (5) | 0.5336 (3) | 0.0275 (15) | |
C2C | 0.7105 (5) | −0.0304 (5) | 0.4736 (3) | 0.0271 (15) | |
C3C | 0.7844 (6) | 0.0170 (6) | 0.4420 (3) | 0.0341 (17) | |
H3C | 0.7787 | 0.0148 | 0.4012 | 0.041* | |
C4C | 0.8645 (6) | 0.0663 (6) | 0.4698 (4) | 0.044 (2) | |
H4C | 0.9142 | 0.0985 | 0.4481 | 0.053* | |
C5C | 0.8743 (6) | 0.0702 (7) | 0.5290 (4) | 0.046 (2) | |
H5C | 0.9307 | 0.1041 | 0.5481 | 0.056* | |
C6C | 0.8022 (6) | 0.0247 (6) | 0.5602 (3) | 0.0398 (19) | |
H6C | 0.8096 | 0.0276 | 0.6009 | 0.048* | |
C11C | 0.5500 (5) | −0.1443 (5) | 0.5403 (3) | 0.0318 (17) | |
C12C | 0.5356 (5) | −0.1519 (5) | 0.4804 (3) | 0.0312 (17) | |
C13C | 0.4552 (6) | −0.2107 (6) | 0.4545 (4) | 0.046 (2) | |
H13C | 0.4459 | −0.2153 | 0.4138 | 0.055* | |
C14C | 0.3899 (6) | −0.2619 (7) | 0.4892 (4) | 0.058 (3) | |
H14C | 0.3350 | −0.3008 | 0.4720 | 0.070* | |
C15C | 0.4034 (7) | −0.2571 (7) | 0.5487 (4) | 0.061 (3) | |
H15C | 0.3598 | −0.2944 | 0.5721 | 0.073* | |
C16C | 0.4809 (7) | −0.1974 (6) | 0.5730 (3) | 0.043 (2) | |
H16C | 0.4882 | −0.1918 | 0.6137 | 0.052* | |
C21C | 0.5655 (5) | 0.0208 (5) | 0.7130 (3) | 0.0269 (15) | |
C22C | 0.5540 (5) | 0.0191 (6) | 0.7728 (3) | 0.0268 (15) | |
C23C | 0.4943 (6) | 0.0924 (6) | 0.7988 (3) | 0.0392 (19) | |
H23C | 0.4863 | 0.0885 | 0.8389 | 0.047* | |
C24C | 0.4466 (6) | 0.1711 (6) | 0.7663 (3) | 0.0421 (19) | |
H24C | 0.4063 | 0.2216 | 0.7841 | 0.051* | |
C25C | 0.4575 (6) | 0.1763 (7) | 0.7077 (3) | 0.046 (2) | |
H25C | 0.4243 | 0.2297 | 0.6852 | 0.056* | |
C26C | 0.5166 (6) | 0.1037 (6) | 0.6825 (3) | 0.0379 (19) | |
H26C | 0.5249 | 0.1096 | 0.6425 | 0.045* | |
C31C | 0.6902 (5) | −0.1460 (5) | 0.7193 (3) | 0.0310 (16) | |
C32C | 0.6835 (6) | −0.1562 (6) | 0.7788 (3) | 0.0326 (17) | |
C33C | 0.7360 (6) | −0.2369 (6) | 0.8093 (3) | 0.0399 (18) | |
H33C | 0.7299 | −0.2439 | 0.8495 | 0.048* | |
C34C | 0.7967 (6) | −0.3063 (6) | 0.7813 (3) | 0.0452 (19) | |
H34C | 0.8324 | −0.3602 | 0.8023 | 0.054* | |
C35C | 0.8051 (5) | −0.2969 (6) | 0.7224 (3) | 0.0433 (19) | |
H35C | 0.8463 | −0.3442 | 0.7029 | 0.052* | |
C36C | 0.7533 (5) | −0.2187 (6) | 0.6925 (3) | 0.0387 (18) | |
H36C | 0.7600 | −0.2130 | 0.6524 | 0.046* | |
S1D | 0.63335 (16) | 0.46013 (16) | 0.67962 (7) | 0.0452 (5) | |
S2D | 0.61249 (14) | 0.39294 (14) | 1.06599 (7) | 0.0303 (4) | |
O1D | 0.6197 (4) | 0.3876 (4) | 0.87045 (18) | 0.0462 (14) | |
B1D | 0.6239 (6) | 0.4121 (7) | 0.8135 (3) | 0.034 (2) | |
B2D | 0.6190 (7) | 0.3891 (6) | 0.9298 (3) | 0.033 (2) | |
C1D | 0.5722 (5) | 0.5107 (6) | 0.7887 (3) | 0.0312 (16) | |
C2D | 0.5717 (6) | 0.5347 (6) | 0.7307 (3) | 0.0344 (17) | |
C3D | 0.5199 (6) | 0.6228 (6) | 0.7067 (3) | 0.0444 (19) | |
H3D | 0.5200 | 0.6366 | 0.6667 | 0.053* | |
C4D | 0.4701 (6) | 0.6873 (7) | 0.7412 (4) | 0.054 (2) | |
H4D | 0.4349 | 0.7465 | 0.7251 | 0.065* | |
C5D | 0.4695 (6) | 0.6687 (7) | 0.7998 (4) | 0.049 (2) | |
H5D | 0.4349 | 0.7150 | 0.8236 | 0.059* | |
C6D | 0.5197 (6) | 0.5820 (6) | 0.8230 (3) | 0.043 (2) | |
H6D | 0.5193 | 0.5697 | 0.8632 | 0.051* | |
C11D | 0.6837 (5) | 0.3374 (6) | 0.7754 (3) | 0.0329 (17) | |
C12D | 0.6906 (5) | 0.3549 (5) | 0.7170 (3) | 0.0316 (16) | |
C13D | 0.7470 (6) | 0.2852 (6) | 0.6844 (3) | 0.048 (2) | |
H13D | 0.7536 | 0.2982 | 0.6447 | 0.057* | |
C14D | 0.7923 (6) | 0.1980 (8) | 0.7104 (5) | 0.062 (3) | |
H14D | 0.8292 | 0.1506 | 0.6883 | 0.075* | |
C15D | 0.7844 (6) | 0.1798 (7) | 0.7673 (4) | 0.065 (3) | |
H15D | 0.8160 | 0.1196 | 0.7847 | 0.078* | |
C16D | 0.7318 (6) | 0.2466 (6) | 0.7997 (4) | 0.050 (2) | |
H16D | 0.7272 | 0.2322 | 0.8394 | 0.060* | |
C21D | 0.7042 (5) | 0.4460 (5) | 0.9650 (3) | 0.0276 (15) | |
C22D | 0.7055 (5) | 0.4490 (5) | 1.0250 (3) | 0.0275 (15) | |
C23D | 0.7831 (5) | 0.5002 (6) | 1.0585 (3) | 0.0340 (17) | |
H23D | 0.7823 | 0.5019 | 1.0992 | 0.041* | |
C24D | 0.8602 (6) | 0.5480 (6) | 1.0311 (3) | 0.042 (2) | |
H24D | 0.9141 | 0.5806 | 1.0532 | 0.051* | |
C25D | 0.8598 (6) | 0.5488 (6) | 0.9715 (4) | 0.045 (2) | |
H25D | 0.9119 | 0.5838 | 0.9531 | 0.054* | |
C26D | 0.7835 (6) | 0.4986 (6) | 0.9391 (3) | 0.0370 (18) | |
H26D | 0.7843 | 0.4993 | 0.8984 | 0.044* | |
C31D | 0.5335 (5) | 0.3302 (5) | 0.9571 (3) | 0.0244 (14) | |
C32D | 0.5271 (5) | 0.3300 (5) | 1.0169 (3) | 0.0276 (15) | |
C33D | 0.4481 (6) | 0.2760 (6) | 1.0413 (3) | 0.0365 (18) | |
H33D | 0.4449 | 0.2751 | 1.0818 | 0.044* | |
C34D | 0.3754 (6) | 0.2244 (6) | 1.0073 (3) | 0.0414 (19) | |
H34D | 0.3224 | 0.1882 | 1.0244 | 0.050* | |
C35D | 0.3796 (6) | 0.2255 (7) | 0.9479 (3) | 0.046 (2) | |
H35D | 0.3294 | 0.1906 | 0.9240 | 0.055* | |
C36D | 0.4572 (6) | 0.2774 (6) | 0.9242 (3) | 0.0390 (18) | |
H36D | 0.4593 | 0.2777 | 0.8836 | 0.047* |
U11 | U22 | U33 | U12 | U13 | U23 | |
S1A | 0.0306 (10) | 0.0384 (11) | 0.0207 (7) | −0.0028 (8) | 0.0032 (7) | 0.0001 (7) |
S2A | 0.0469 (12) | 0.0640 (13) | 0.0254 (8) | −0.0038 (11) | 0.0011 (8) | 0.0113 (8) |
O1A | 0.037 (3) | 0.040 (3) | 0.024 (2) | 0.005 (2) | 0.0031 (19) | −0.002 (2) |
B1A | 0.035 (4) | 0.020 (4) | 0.025 (3) | 0.011 (4) | 0.002 (3) | 0.006 (3) |
B2A | 0.021 (4) | 0.032 (4) | 0.030 (4) | −0.010 (4) | 0.004 (3) | 0.001 (3) |
C1A | 0.032 (4) | 0.023 (4) | 0.022 (3) | 0.003 (3) | 0.002 (3) | −0.004 (3) |
C2A | 0.020 (4) | 0.024 (4) | 0.031 (3) | 0.003 (3) | −0.001 (3) | 0.001 (3) |
C3A | 0.030 (4) | 0.030 (4) | 0.034 (3) | 0.000 (3) | 0.002 (3) | −0.003 (3) |
C4A | 0.028 (4) | 0.038 (4) | 0.055 (4) | −0.004 (3) | 0.007 (3) | 0.002 (4) |
C5A | 0.037 (4) | 0.041 (5) | 0.049 (4) | −0.016 (4) | −0.004 (4) | −0.007 (3) |
C6A | 0.054 (5) | 0.032 (4) | 0.024 (3) | 0.000 (4) | 0.001 (3) | −0.006 (3) |
C11A | 0.030 (4) | 0.022 (4) | 0.026 (3) | 0.004 (3) | 0.007 (3) | 0.003 (3) |
C12A | 0.023 (4) | 0.022 (4) | 0.028 (3) | 0.003 (3) | 0.002 (3) | 0.003 (3) |
C13A | 0.038 (4) | 0.029 (4) | 0.025 (3) | 0.005 (3) | 0.000 (3) | 0.003 (3) |
C14A | 0.028 (4) | 0.025 (4) | 0.046 (4) | −0.001 (3) | 0.001 (3) | −0.002 (3) |
C15A | 0.035 (4) | 0.031 (4) | 0.056 (5) | −0.007 (4) | 0.019 (4) | −0.003 (4) |
C16A | 0.043 (4) | 0.031 (4) | 0.033 (3) | 0.004 (4) | 0.018 (3) | 0.002 (3) |
C21A | 0.020 (3) | 0.034 (4) | 0.033 (3) | −0.005 (3) | 0.003 (3) | −0.001 (3) |
C22A | 0.027 (4) | 0.045 (4) | 0.031 (3) | −0.010 (4) | 0.006 (3) | −0.002 (3) |
C23A | 0.059 (5) | 0.061 (6) | 0.026 (3) | −0.021 (5) | 0.013 (3) | −0.005 (3) |
C24A | 0.054 (5) | 0.049 (5) | 0.048 (4) | −0.017 (4) | 0.022 (4) | −0.022 (4) |
C25A | 0.039 (5) | 0.044 (5) | 0.064 (5) | 0.001 (4) | 0.015 (4) | −0.012 (4) |
C26A | 0.042 (4) | 0.050 (5) | 0.030 (3) | −0.010 (4) | 0.005 (3) | 0.001 (3) |
C31A | 0.030 (4) | 0.040 (4) | 0.026 (3) | −0.010 (3) | 0.005 (3) | 0.003 (3) |
C32A | 0.030 (4) | 0.039 (4) | 0.046 (4) | −0.012 (4) | −0.004 (3) | 0.011 (3) |
C33A | 0.038 (5) | 0.046 (5) | 0.057 (5) | −0.001 (4) | −0.004 (4) | 0.025 (4) |
C34A | 0.029 (4) | 0.031 (4) | 0.084 (6) | 0.000 (3) | 0.004 (4) | 0.013 (4) |
C35A | 0.025 (4) | 0.033 (4) | 0.063 (5) | −0.004 (3) | 0.007 (3) | 0.005 (4) |
C36A | 0.026 (4) | 0.032 (4) | 0.042 (4) | −0.006 (3) | 0.004 (3) | 0.008 (3) |
S1B | 0.0484 (12) | 0.0391 (10) | 0.0226 (7) | 0.0079 (10) | 0.0063 (8) | 0.0007 (7) |
S2B | 0.0355 (10) | 0.0422 (11) | 0.0218 (7) | −0.0020 (9) | 0.0019 (7) | −0.0033 (7) |
O1B | 0.052 (3) | 0.069 (4) | 0.026 (2) | −0.008 (3) | 0.005 (2) | −0.003 (2) |
B1B | 0.028 (4) | 0.045 (5) | 0.027 (4) | −0.015 (4) | −0.001 (3) | −0.006 (4) |
B2B | 0.030 (4) | 0.028 (4) | 0.024 (3) | 0.007 (4) | 0.007 (3) | 0.000 (3) |
C1B | 0.025 (4) | 0.032 (4) | 0.034 (3) | −0.009 (3) | 0.007 (3) | −0.005 (3) |
C2B | 0.026 (4) | 0.031 (4) | 0.028 (3) | −0.008 (3) | 0.005 (3) | 0.001 (3) |
C3B | 0.029 (4) | 0.047 (5) | 0.039 (4) | 0.001 (4) | 0.007 (3) | 0.011 (3) |
C4B | 0.040 (5) | 0.044 (5) | 0.067 (5) | 0.003 (4) | 0.013 (4) | 0.016 (4) |
C5B | 0.031 (4) | 0.030 (5) | 0.084 (6) | 0.001 (3) | 0.019 (4) | −0.003 (4) |
C6B | 0.036 (4) | 0.044 (5) | 0.035 (4) | −0.011 (4) | 0.011 (3) | −0.014 (3) |
C11B | 0.029 (4) | 0.036 (4) | 0.027 (3) | −0.003 (3) | −0.005 (3) | 0.007 (3) |
C12B | 0.024 (4) | 0.032 (4) | 0.034 (4) | −0.003 (3) | 0.001 (3) | 0.000 (3) |
C13B | 0.043 (5) | 0.041 (5) | 0.042 (4) | −0.004 (4) | 0.004 (4) | −0.002 (4) |
C14B | 0.039 (5) | 0.031 (5) | 0.070 (5) | 0.002 (4) | −0.001 (4) | 0.001 (4) |
C15B | 0.048 (5) | 0.040 (5) | 0.058 (5) | −0.003 (4) | −0.011 (4) | 0.018 (4) |
C16B | 0.046 (5) | 0.047 (5) | 0.032 (4) | −0.013 (4) | −0.003 (3) | 0.007 (3) |
C21B | 0.037 (4) | 0.027 (4) | 0.031 (3) | 0.004 (3) | 0.006 (3) | 0.006 (3) |
C22B | 0.032 (4) | 0.026 (4) | 0.040 (4) | 0.006 (3) | 0.006 (3) | −0.003 (3) |
C23B | 0.033 (4) | 0.047 (5) | 0.043 (4) | −0.003 (4) | −0.006 (3) | −0.015 (4) |
C24B | 0.038 (5) | 0.041 (5) | 0.084 (6) | −0.013 (4) | 0.007 (4) | −0.012 (4) |
C25B | 0.046 (5) | 0.048 (5) | 0.062 (5) | −0.008 (5) | 0.013 (4) | 0.005 (4) |
C26B | 0.044 (5) | 0.043 (5) | 0.040 (4) | −0.003 (4) | 0.011 (4) | 0.007 (3) |
C31B | 0.034 (4) | 0.022 (4) | 0.026 (3) | 0.002 (3) | −0.001 (3) | −0.001 (3) |
C32B | 0.026 (4) | 0.023 (4) | 0.028 (3) | −0.001 (3) | 0.005 (3) | −0.003 (3) |
C33B | 0.043 (4) | 0.035 (4) | 0.029 (3) | 0.000 (4) | 0.008 (3) | 0.000 (3) |
C34B | 0.048 (5) | 0.031 (5) | 0.050 (5) | −0.005 (4) | 0.016 (4) | 0.008 (3) |
C35B | 0.039 (5) | 0.032 (4) | 0.060 (5) | −0.007 (4) | −0.002 (4) | 0.002 (4) |
C36B | 0.042 (4) | 0.037 (4) | 0.037 (4) | 0.000 (4) | −0.003 (4) | 0.002 (3) |
S1C | 0.0368 (10) | 0.0352 (10) | 0.0222 (7) | −0.0077 (8) | 0.0049 (7) | −0.0031 (7) |
S2C | 0.0479 (12) | 0.0405 (11) | 0.0206 (7) | 0.0075 (9) | 0.0053 (8) | 0.0008 (7) |
O1C | 0.072 (4) | 0.059 (4) | 0.024 (2) | 0.010 (3) | 0.010 (2) | 0.001 (2) |
B1C | 0.049 (5) | 0.035 (5) | 0.017 (3) | 0.014 (4) | 0.013 (3) | 0.004 (3) |
B2C | 0.036 (5) | 0.040 (5) | 0.021 (3) | −0.007 (4) | 0.003 (3) | −0.005 (3) |
C1C | 0.029 (4) | 0.027 (4) | 0.027 (3) | 0.003 (3) | 0.001 (3) | 0.000 (3) |
C2C | 0.029 (4) | 0.024 (4) | 0.028 (3) | 0.001 (3) | 0.002 (3) | −0.003 (3) |
C3C | 0.038 (4) | 0.029 (4) | 0.035 (4) | −0.003 (3) | 0.007 (3) | −0.003 (3) |
C4C | 0.038 (5) | 0.036 (5) | 0.058 (5) | −0.009 (4) | 0.002 (4) | 0.006 (4) |
C5C | 0.035 (5) | 0.041 (5) | 0.062 (5) | −0.016 (4) | −0.012 (4) | −0.002 (4) |
C6C | 0.045 (5) | 0.041 (5) | 0.031 (4) | 0.002 (4) | −0.012 (3) | −0.005 (3) |
C11C | 0.036 (4) | 0.021 (4) | 0.040 (4) | 0.009 (3) | 0.018 (3) | 0.010 (3) |
C12C | 0.031 (4) | 0.025 (4) | 0.038 (4) | 0.002 (3) | 0.005 (3) | −0.001 (3) |
C13C | 0.042 (5) | 0.035 (4) | 0.060 (5) | −0.005 (4) | 0.007 (4) | −0.007 (4) |
C14C | 0.034 (5) | 0.032 (5) | 0.109 (7) | −0.012 (4) | 0.014 (5) | −0.011 (5) |
C15C | 0.056 (6) | 0.035 (5) | 0.096 (7) | 0.003 (5) | 0.039 (5) | 0.006 (5) |
C16C | 0.051 (5) | 0.032 (4) | 0.050 (4) | 0.005 (4) | 0.024 (4) | 0.011 (4) |
C21C | 0.020 (3) | 0.032 (4) | 0.029 (3) | 0.000 (3) | 0.003 (3) | 0.000 (3) |
C22C | 0.021 (4) | 0.033 (4) | 0.026 (3) | 0.002 (3) | −0.001 (3) | −0.003 (3) |
C23C | 0.043 (5) | 0.043 (5) | 0.031 (3) | 0.007 (4) | 0.001 (3) | −0.006 (3) |
C24C | 0.036 (4) | 0.039 (4) | 0.051 (4) | 0.007 (4) | 0.000 (3) | −0.011 (4) |
C25C | 0.046 (5) | 0.037 (5) | 0.055 (4) | 0.009 (4) | −0.005 (4) | 0.004 (4) |
C26C | 0.041 (4) | 0.046 (5) | 0.026 (3) | 0.001 (4) | 0.000 (3) | 0.007 (3) |
C31C | 0.032 (4) | 0.032 (4) | 0.029 (3) | −0.003 (3) | 0.007 (3) | −0.009 (3) |
C32C | 0.028 (4) | 0.031 (4) | 0.039 (4) | 0.000 (3) | 0.005 (3) | −0.003 (3) |
C33C | 0.038 (4) | 0.045 (5) | 0.036 (4) | 0.001 (4) | 0.003 (3) | 0.004 (3) |
C34C | 0.033 (4) | 0.038 (4) | 0.064 (5) | 0.008 (4) | −0.002 (4) | 0.006 (4) |
C35C | 0.029 (4) | 0.039 (5) | 0.063 (5) | 0.008 (4) | 0.010 (4) | −0.009 (4) |
C36C | 0.035 (4) | 0.041 (5) | 0.040 (4) | −0.004 (4) | 0.007 (3) | −0.012 (3) |
S1D | 0.0579 (13) | 0.0541 (13) | 0.0248 (8) | 0.0059 (11) | 0.0120 (8) | 0.0061 (8) |
S2D | 0.0324 (10) | 0.0351 (11) | 0.0235 (8) | −0.0040 (8) | 0.0041 (7) | 0.0005 (7) |
O1D | 0.050 (3) | 0.061 (3) | 0.028 (2) | −0.010 (3) | 0.004 (2) | 0.009 (2) |
B1D | 0.034 (5) | 0.051 (5) | 0.016 (3) | −0.015 (4) | −0.003 (3) | −0.001 (3) |
B2D | 0.047 (5) | 0.031 (5) | 0.021 (3) | 0.010 (4) | 0.002 (4) | 0.005 (3) |
C1D | 0.023 (4) | 0.032 (4) | 0.039 (4) | −0.003 (3) | 0.008 (3) | 0.000 (3) |
C2D | 0.035 (4) | 0.032 (4) | 0.037 (4) | −0.007 (3) | 0.007 (3) | 0.007 (3) |
C3D | 0.046 (5) | 0.036 (4) | 0.052 (4) | 0.005 (4) | 0.004 (4) | 0.015 (4) |
C4D | 0.032 (4) | 0.035 (5) | 0.096 (6) | 0.000 (4) | 0.000 (4) | 0.016 (5) |
C5D | 0.033 (4) | 0.041 (5) | 0.074 (5) | 0.002 (4) | 0.014 (4) | −0.013 (4) |
C6D | 0.038 (4) | 0.045 (5) | 0.047 (4) | −0.010 (4) | 0.013 (4) | −0.007 (4) |
C11D | 0.023 (4) | 0.030 (4) | 0.045 (4) | −0.004 (3) | −0.005 (3) | 0.010 (3) |
C12D | 0.024 (4) | 0.033 (4) | 0.038 (4) | −0.004 (3) | 0.006 (3) | −0.003 (3) |
C13D | 0.045 (5) | 0.050 (5) | 0.050 (5) | −0.013 (4) | 0.011 (4) | −0.017 (4) |
C14D | 0.035 (5) | 0.043 (5) | 0.110 (8) | 0.007 (4) | 0.013 (5) | −0.024 (6) |
C15D | 0.037 (5) | 0.043 (5) | 0.116 (8) | 0.009 (4) | 0.001 (5) | 0.006 (6) |
C16D | 0.040 (4) | 0.040 (5) | 0.067 (5) | −0.002 (4) | −0.010 (4) | 0.006 (4) |
C21D | 0.026 (4) | 0.019 (3) | 0.039 (3) | 0.006 (3) | 0.011 (3) | 0.001 (3) |
C22D | 0.025 (4) | 0.020 (4) | 0.039 (4) | 0.005 (3) | 0.008 (3) | 0.001 (3) |
C23D | 0.036 (4) | 0.031 (4) | 0.036 (4) | 0.003 (3) | 0.005 (3) | −0.002 (3) |
C24D | 0.036 (4) | 0.035 (5) | 0.056 (5) | 0.000 (4) | 0.008 (4) | −0.007 (4) |
C25D | 0.034 (4) | 0.037 (5) | 0.065 (5) | −0.008 (4) | 0.019 (4) | 0.000 (4) |
C26D | 0.044 (5) | 0.032 (4) | 0.037 (4) | −0.002 (4) | 0.013 (3) | −0.001 (3) |
C31D | 0.024 (3) | 0.019 (3) | 0.031 (3) | 0.001 (3) | 0.000 (3) | 0.005 (3) |
C32D | 0.028 (4) | 0.015 (3) | 0.040 (4) | 0.002 (3) | 0.005 (3) | −0.002 (3) |
C33D | 0.040 (4) | 0.036 (4) | 0.035 (4) | 0.000 (4) | 0.012 (3) | 0.001 (3) |
C34D | 0.030 (4) | 0.032 (4) | 0.063 (4) | −0.007 (3) | 0.011 (4) | 0.002 (4) |
C35D | 0.039 (5) | 0.042 (5) | 0.055 (4) | −0.016 (4) | −0.003 (4) | −0.008 (4) |
C36D | 0.038 (4) | 0.037 (4) | 0.042 (4) | −0.006 (4) | −0.006 (4) | −0.001 (3) |
S1A—C12A | 1.756 (6) | S1C—C12C | 1.753 (7) |
S1A—C2A | 1.757 (7) | S1C—C2C | 1.760 (7) |
S2A—C32A | 1.739 (8) | S2C—C32C | 1.745 (7) |
S2A—C22A | 1.781 (8) | S2C—C22C | 1.765 (7) |
O1A—B2A | 1.349 (8) | O1C—B2C | 1.372 (8) |
O1A—B1A | 1.388 (8) | O1C—B1C | 1.378 (8) |
B1A—C1A | 1.530 (10) | B1C—C1C | 1.523 (10) |
B1A—C11A | 1.557 (10) | B1C—C11C | 1.555 (11) |
B2A—C21A | 1.542 (10) | B2C—C21C | 1.521 (10) |
B2A—C31A | 1.552 (11) | B2C—C31C | 1.540 (11) |
C1A—C2A | 1.397 (8) | C1C—C2C | 1.397 (8) |
C1A—C6A | 1.416 (10) | C1C—C6C | 1.415 (10) |
C2A—C3A | 1.414 (10) | C2C—C3C | 1.403 (9) |
C3A—C4A | 1.390 (10) | C3C—C4C | 1.363 (11) |
C3A—H3A | 0.9500 | C3C—H3C | 0.9500 |
C4A—C5A | 1.382 (9) | C4C—C5C | 1.382 (11) |
C4A—H4A | 0.9500 | C4C—H4C | 0.9500 |
C5A—C6A | 1.366 (10) | C5C—C6C | 1.368 (11) |
C5A—H5A | 0.9500 | C5C—H5C | 0.9500 |
C6A—H6A | 0.9500 | C6C—H6C | 0.9500 |
C11A—C16A | 1.407 (9) | C11C—C12C | 1.401 (9) |
C11A—C12A | 1.411 (8) | C11C—C16C | 1.406 (9) |
C12A—C13A | 1.397 (9) | C12C—C13C | 1.409 (11) |
C13A—C14A | 1.379 (10) | C13C—C14C | 1.387 (11) |
C13A—H13A | 0.9500 | C13C—H13C | 0.9500 |
C14A—C15A | 1.395 (10) | C14C—C15C | 1.389 (12) |
C14A—H14A | 0.9500 | C14C—H14C | 0.9500 |
C15A—C16A | 1.376 (11) | C15C—C16C | 1.372 (13) |
C15A—H15A | 0.9500 | C15C—H15C | 0.9500 |
C16A—H16A | 0.9500 | C16C—H16C | 0.9500 |
C21A—C26A | 1.413 (10) | C21C—C26C | 1.408 (10) |
C21A—C22A | 1.417 (9) | C21C—C22C | 1.412 (8) |
C22A—C23A | 1.387 (9) | C22C—C23C | 1.389 (10) |
C23A—C24A | 1.366 (11) | C23C—C24C | 1.384 (10) |
C23A—H23A | 0.9500 | C23C—H23C | 0.9500 |
C24A—C25A | 1.378 (11) | C24C—C25C | 1.386 (10) |
C24A—H24A | 0.9500 | C24C—H24C | 0.9500 |
C25A—C26A | 1.380 (10) | C25C—C26C | 1.368 (10) |
C25A—H25A | 0.9500 | C25C—H25C | 0.9500 |
C26A—H26A | 0.9500 | C26C—H26C | 0.9500 |
C31A—C32A | 1.398 (9) | C31C—C32C | 1.403 (9) |
C31A—C36A | 1.410 (9) | C31C—C36C | 1.419 (9) |
C32A—C33A | 1.411 (10) | C32C—C33C | 1.409 (10) |
C33A—C34A | 1.375 (11) | C33C—C34C | 1.387 (10) |
C33A—H33A | 0.9500 | C33C—H33C | 0.9500 |
C34A—C35A | 1.377 (10) | C34C—C35C | 1.391 (10) |
C34A—H34A | 0.9500 | C34C—H34C | 0.9500 |
C35A—C36A | 1.371 (9) | C35C—C36C | 1.373 (10) |
C35A—H35A | 0.9500 | C35C—H35C | 0.9500 |
C36A—H36A | 0.9500 | C36C—H36C | 0.9500 |
S1B—C12B | 1.758 (7) | S1D—C12D | 1.744 (7) |
S1B—C2B | 1.770 (7) | S1D—C2D | 1.765 (7) |
S2B—C22B | 1.752 (7) | S2D—C32D | 1.753 (7) |
S2B—C32B | 1.759 (7) | S2D—C22D | 1.763 (7) |
O1B—B1B | 1.346 (8) | O1D—B1D | 1.370 (8) |
O1B—B2B | 1.358 (8) | O1D—B2D | 1.386 (8) |
B1B—C1B | 1.506 (11) | B1D—C1D | 1.525 (11) |
B1B—C11B | 1.567 (11) | B1D—C11D | 1.553 (11) |
B2B—C31B | 1.534 (10) | B2D—C31D | 1.533 (11) |
B2B—C21B | 1.555 (11) | B2D—C21D | 1.536 (11) |
C1B—C2B | 1.401 (8) | C1D—C2D | 1.387 (9) |
C1B—C6B | 1.418 (10) | C1D—C6D | 1.422 (10) |
C2B—C3B | 1.394 (10) | C2D—C3D | 1.410 (10) |
C3B—C4B | 1.399 (10) | C3D—C4D | 1.352 (11) |
C3B—H3B | 0.9500 | C3D—H3D | 0.9500 |
C4B—C5B | 1.364 (10) | C4D—C5D | 1.387 (10) |
C4B—H4B | 0.9500 | C4D—H4D | 0.9500 |
C5B—C6B | 1.381 (11) | C5D—C6D | 1.380 (11) |
C5B—H5B | 0.9500 | C5D—H5D | 0.9500 |
C6B—H6B | 0.9500 | C6D—H6D | 0.9500 |
C11B—C12B | 1.397 (9) | C11D—C12D | 1.391 (9) |
C11B—C16B | 1.418 (10) | C11D—C16D | 1.419 (10) |
C12B—C13B | 1.419 (11) | C12D—C13D | 1.414 (10) |
C13B—C14B | 1.386 (11) | C13D—C14D | 1.383 (12) |
C13B—H13B | 0.9500 | C13D—H13D | 0.9500 |
C14B—C15B | 1.379 (10) | C14D—C15D | 1.358 (12) |
C14B—H14B | 0.9500 | C14D—H14D | 0.9500 |
C15B—C16B | 1.388 (11) | C15D—C16D | 1.360 (12) |
C15B—H15B | 0.9500 | C15D—H15D | 0.9500 |
C16B—H16B | 0.9500 | C16D—H16D | 0.9500 |
C21B—C22B | 1.398 (9) | C21D—C22D | 1.398 (9) |
C21B—C26B | 1.416 (10) | C21D—C26D | 1.416 (10) |
C22B—C23B | 1.418 (10) | C22D—C23D | 1.413 (10) |
C23B—C24B | 1.380 (11) | C23D—C24D | 1.385 (10) |
C23B—H23B | 0.9500 | C23D—H23D | 0.9500 |
C24B—C25B | 1.387 (11) | C24D—C25D | 1.388 (11) |
C24B—H24B | 0.9500 | C24D—H24D | 0.9500 |
C25B—C26B | 1.375 (12) | C25D—C26D | 1.381 (11) |
C25B—H25B | 0.9500 | C25D—H25D | 0.9500 |
C26B—H26B | 0.9500 | C26D—H26D | 0.9500 |
C31B—C32B | 1.415 (8) | C31D—C36D | 1.403 (10) |
C31B—C36B | 1.416 (10) | C31D—C32D | 1.403 (8) |
C32B—C33B | 1.402 (9) | C32D—C33D | 1.407 (10) |
C33B—C34B | 1.371 (11) | C33D—C34D | 1.376 (10) |
C33B—H33B | 0.9500 | C33D—H33D | 0.9500 |
C34B—C35B | 1.398 (10) | C34D—C35D | 1.391 (10) |
C34B—H34B | 0.9500 | C34D—H34D | 0.9500 |
C35B—C36B | 1.372 (10) | C35D—C36D | 1.371 (10) |
C35B—H35B | 0.9500 | C35D—H35D | 0.9500 |
C36B—H36B | 0.9500 | C36D—H36D | 0.9500 |
C12A—S1A—C2A | 106.4 (3) | C12C—S1C—C2C | 105.9 (3) |
C32A—S2A—C22A | 106.9 (3) | C32C—S2C—C22C | 106.6 (3) |
B2A—O1A—B1A | 146.0 (6) | B2C—O1C—B1C | 166.0 (7) |
O1A—B1A—C1A | 120.7 (6) | O1C—B1C—C1C | 118.4 (7) |
O1A—B1A—C11A | 117.9 (6) | O1C—B1C—C11C | 119.7 (6) |
C1A—B1A—C11A | 121.4 (5) | C1C—B1C—C11C | 121.9 (5) |
O1A—B2A—C21A | 117.4 (7) | O1C—B2C—C21C | 119.0 (7) |
O1A—B2A—C31A | 121.7 (6) | O1C—B2C—C31C | 118.1 (7) |
C21A—B2A—C31A | 121.0 (6) | C21C—B2C—C31C | 122.9 (5) |
C2A—C1A—C6A | 116.4 (6) | C2C—C1C—C6C | 116.8 (6) |
C2A—C1A—B1A | 122.2 (6) | C2C—C1C—B1C | 121.5 (6) |
C6A—C1A—B1A | 121.3 (6) | C6C—C1C—B1C | 121.7 (6) |
C1A—C2A—C3A | 121.3 (6) | C1C—C2C—C3C | 120.7 (6) |
C1A—C2A—S1A | 124.4 (5) | C1C—C2C—S1C | 124.5 (5) |
C3A—C2A—S1A | 114.3 (5) | C3C—C2C—S1C | 114.8 (5) |
C4A—C3A—C2A | 119.2 (6) | C4C—C3C—C2C | 120.1 (7) |
C4A—C3A—H3A | 120.4 | C4C—C3C—H3C | 120.0 |
C2A—C3A—H3A | 120.4 | C2C—C3C—H3C | 120.0 |
C5A—C4A—C3A | 120.5 (7) | C3C—C4C—C5C | 120.8 (8) |
C5A—C4A—H4A | 119.7 | C3C—C4C—H4C | 119.6 |
C3A—C4A—H4A | 119.7 | C5C—C4C—H4C | 119.6 |
C6A—C5A—C4A | 119.6 (7) | C6C—C5C—C4C | 119.5 (7) |
C6A—C5A—H5A | 120.2 | C6C—C5C—H5C | 120.2 |
C4A—C5A—H5A | 120.2 | C4C—C5C—H5C | 120.2 |
C5A—C6A—C1A | 122.9 (6) | C5C—C6C—C1C | 122.1 (7) |
C5A—C6A—H6A | 118.5 | C5C—C6C—H6C | 119.0 |
C1A—C6A—H6A | 118.5 | C1C—C6C—H6C | 119.0 |
C16A—C11A—C12A | 116.4 (6) | C12C—C11C—C16C | 117.2 (7) |
C16A—C11A—B1A | 122.3 (6) | C12C—C11C—B1C | 120.7 (6) |
C12A—C11A—B1A | 121.3 (6) | C16C—C11C—B1C | 122.0 (7) |
C13A—C12A—C11A | 120.4 (6) | C11C—C12C—C13C | 121.0 (7) |
C13A—C12A—S1A | 115.3 (5) | C11C—C12C—S1C | 124.6 (5) |
C11A—C12A—S1A | 124.3 (5) | C13C—C12C—S1C | 114.4 (6) |
C14A—C13A—C12A | 121.0 (6) | C14C—C13C—C12C | 119.0 (8) |
C14A—C13A—H13A | 119.5 | C14C—C13C—H13C | 120.5 |
C12A—C13A—H13A | 119.5 | C12C—C13C—H13C | 120.5 |
C13A—C14A—C15A | 119.9 (7) | C13C—C14C—C15C | 121.2 (8) |
C13A—C14A—H14A | 120.0 | C13C—C14C—H14C | 119.4 |
C15A—C14A—H14A | 120.0 | C15C—C14C—H14C | 119.4 |
C16A—C15A—C14A | 118.7 (7) | C16C—C15C—C14C | 118.9 (8) |
C16A—C15A—H15A | 120.6 | C16C—C15C—H15C | 120.6 |
C14A—C15A—H15A | 120.6 | C14C—C15C—H15C | 120.6 |
C15A—C16A—C11A | 123.5 (6) | C15C—C16C—C11C | 122.7 (8) |
C15A—C16A—H16A | 118.3 | C15C—C16C—H16C | 118.7 |
C11A—C16A—H16A | 118.3 | C11C—C16C—H16C | 118.7 |
C26A—C21A—C22A | 114.7 (6) | C26C—C21C—C22C | 115.8 (6) |
C26A—C21A—B2A | 122.0 (6) | C26C—C21C—B2C | 123.1 (6) |
C22A—C21A—B2A | 123.3 (7) | C22C—C21C—B2C | 121.1 (6) |
C23A—C22A—C21A | 123.3 (7) | C23C—C22C—C21C | 121.5 (6) |
C23A—C22A—S2A | 114.7 (6) | C23C—C22C—S2C | 114.6 (5) |
C21A—C22A—S2A | 122.0 (5) | C21C—C22C—S2C | 123.9 (5) |
C24A—C23A—C22A | 119.0 (7) | C24C—C23C—C22C | 120.0 (7) |
C24A—C23A—H23A | 120.5 | C24C—C23C—H23C | 120.0 |
C22A—C23A—H23A | 120.5 | C22C—C23C—H23C | 120.0 |
C23A—C24A—C25A | 120.4 (7) | C23C—C24C—C25C | 120.1 (7) |
C23A—C24A—H24A | 119.8 | C23C—C24C—H24C | 120.0 |
C25A—C24A—H24A | 119.8 | C25C—C24C—H24C | 120.0 |
C24A—C25A—C26A | 120.7 (8) | C26C—C25C—C24C | 119.4 (7) |
C24A—C25A—H25A | 119.7 | C26C—C25C—H25C | 120.3 |
C26A—C25A—H25A | 119.7 | C24C—C25C—H25C | 120.3 |
C25A—C26A—C21A | 121.8 (7) | C25C—C26C—C21C | 123.1 (6) |
C25A—C26A—H26A | 119.1 | C25C—C26C—H26C | 118.4 |
C21A—C26A—H26A | 119.1 | C21C—C26C—H26C | 118.4 |
C32A—C31A—C36A | 116.6 (7) | C32C—C31C—C36C | 116.9 (7) |
C32A—C31A—B2A | 121.2 (6) | C32C—C31C—B2C | 121.1 (6) |
C36A—C31A—B2A | 122.1 (6) | C36C—C31C—B2C | 122.0 (6) |
C31A—C32A—C33A | 120.6 (7) | C31C—C32C—C33C | 120.5 (6) |
C31A—C32A—S2A | 125.5 (6) | C31C—C32C—S2C | 124.4 (6) |
C33A—C32A—S2A | 114.0 (6) | C33C—C32C—S2C | 115.1 (5) |
C34A—C33A—C32A | 120.2 (7) | C34C—C33C—C32C | 120.6 (6) |
C34A—C33A—H33A | 119.9 | C34C—C33C—H33C | 119.7 |
C32A—C33A—H33A | 119.9 | C32C—C33C—H33C | 119.7 |
C33A—C34A—C35A | 120.3 (7) | C33C—C34C—C35C | 119.8 (7) |
C33A—C34A—H34A | 119.9 | C33C—C34C—H34C | 120.1 |
C35A—C34A—H34A | 119.9 | C35C—C34C—H34C | 120.1 |
C36A—C35A—C34A | 119.6 (7) | C36C—C35C—C34C | 119.6 (7) |
C36A—C35A—H35A | 120.2 | C36C—C35C—H35C | 120.2 |
C34A—C35A—H35A | 120.2 | C34C—C35C—H35C | 120.2 |
C35A—C36A—C31A | 122.7 (7) | C35C—C36C—C31C | 122.7 (7) |
C35A—C36A—H36A | 118.6 | C35C—C36C—H36C | 118.7 |
C31A—C36A—H36A | 118.6 | C31C—C36C—H36C | 118.7 |
C12B—S1B—C2B | 106.0 (3) | C12D—S1D—C2D | 106.4 (3) |
C22B—S2B—C32B | 106.5 (3) | C32D—S2D—C22D | 106.1 (3) |
B1B—O1B—B2B | 164.8 (7) | B1D—O1D—B2D | 165.9 (7) |
O1B—B1B—C1B | 119.6 (7) | O1D—B1D—C1D | 120.6 (7) |
O1B—B1B—C11B | 119.3 (7) | O1D—B1D—C11D | 118.0 (7) |
C1B—B1B—C11B | 121.1 (6) | C1D—B1D—C11D | 121.4 (6) |
O1B—B2B—C31B | 118.6 (7) | O1D—B2D—C31D | 117.4 (7) |
O1B—B2B—C21B | 120.0 (6) | O1D—B2D—C21D | 119.2 (7) |
C31B—B2B—C21B | 121.3 (6) | C31D—B2D—C21D | 123.3 (6) |
C2B—C1B—C6B | 115.0 (6) | C2D—C1D—C6D | 116.0 (7) |
C2B—C1B—B1B | 123.2 (6) | C2D—C1D—B1D | 121.6 (6) |
C6B—C1B—B1B | 121.7 (6) | C6D—C1D—B1D | 122.4 (6) |
C3B—C2B—C1B | 123.0 (7) | C1D—C2D—C3D | 122.1 (7) |
C3B—C2B—S1B | 113.5 (5) | C1D—C2D—S1D | 124.6 (6) |
C1B—C2B—S1B | 123.6 (5) | C3D—C2D—S1D | 113.3 (5) |
C2B—C3B—C4B | 118.8 (6) | C4D—C3D—C2D | 119.4 (7) |
C2B—C3B—H3B | 120.6 | C4D—C3D—H3D | 120.3 |
C4B—C3B—H3B | 120.6 | C2D—C3D—H3D | 120.3 |
C5B—C4B—C3B | 120.3 (7) | C3D—C4D—C5D | 121.1 (8) |
C5B—C4B—H4B | 119.8 | C3D—C4D—H4D | 119.5 |
C3B—C4B—H4B | 119.8 | C5D—C4D—H4D | 119.5 |
C4B—C5B—C6B | 120.1 (7) | C6D—C5D—C4D | 119.4 (7) |
C4B—C5B—H5B | 120.0 | C6D—C5D—H5D | 120.3 |
C6B—C5B—H5B | 120.0 | C4D—C5D—H5D | 120.3 |
C5B—C6B—C1B | 122.8 (6) | C5D—C6D—C1D | 122.0 (7) |
C5B—C6B—H6B | 118.6 | C5D—C6D—H6D | 119.0 |
C1B—C6B—H6B | 118.6 | C1D—C6D—H6D | 119.0 |
C12B—C11B—C16B | 116.1 (7) | C12D—C11D—C16D | 117.6 (7) |
C12B—C11B—B1B | 121.4 (6) | C12D—C11D—B1D | 122.1 (6) |
C16B—C11B—B1B | 122.5 (6) | C16D—C11D—B1D | 120.3 (7) |
C11B—C12B—C13B | 122.1 (7) | C11D—C12D—C13D | 119.9 (7) |
C11B—C12B—S1B | 124.6 (5) | C11D—C12D—S1D | 123.9 (5) |
C13B—C12B—S1B | 113.3 (5) | C13D—C12D—S1D | 116.2 (5) |
C14B—C13B—C12B | 118.7 (7) | C14D—C13D—C12D | 119.8 (7) |
C14B—C13B—H13B | 120.6 | C14D—C13D—H13D | 120.1 |
C12B—C13B—H13B | 120.6 | C12D—C13D—H13D | 120.1 |
C15B—C14B—C13B | 121.1 (8) | C15D—C14D—C13D | 120.5 (8) |
C15B—C14B—H14B | 119.5 | C15D—C14D—H14D | 119.8 |
C13B—C14B—H14B | 119.5 | C13D—C14D—H14D | 119.8 |
C14B—C15B—C16B | 119.5 (7) | C14D—C15D—C16D | 120.7 (9) |
C14B—C15B—H15B | 120.3 | C14D—C15D—H15D | 119.6 |
C16B—C15B—H15B | 120.3 | C16D—C15D—H15D | 119.6 |
C15B—C16B—C11B | 122.5 (7) | C15D—C16D—C11D | 121.4 (8) |
C15B—C16B—H16B | 118.7 | C15D—C16D—H16D | 119.3 |
C11B—C16B—H16B | 118.7 | C11D—C16D—H16D | 119.3 |
C22B—C21B—C26B | 117.4 (7) | C22D—C21D—C26D | 116.9 (7) |
C22B—C21B—B2B | 121.4 (6) | C22D—C21D—B2D | 120.5 (6) |
C26B—C21B—B2B | 121.2 (6) | C26D—C21D—B2D | 122.6 (6) |
C21B—C22B—C23B | 121.2 (7) | C21D—C22D—C23D | 121.9 (6) |
C21B—C22B—S2B | 124.7 (6) | C21D—C22D—S2D | 124.7 (5) |
C23B—C22B—S2B | 114.1 (5) | C23D—C22D—S2D | 113.5 (5) |
C24B—C23B—C22B | 119.2 (7) | C24D—C23D—C22D | 118.8 (7) |
C24B—C23B—H23B | 120.4 | C24D—C23D—H23D | 120.6 |
C22B—C23B—H23B | 120.4 | C22D—C23D—H23D | 120.6 |
C23B—C24B—C25B | 120.4 (8) | C23D—C24D—C25D | 120.8 (8) |
C23B—C24B—H24B | 119.8 | C23D—C24D—H24D | 119.6 |
C25B—C24B—H24B | 119.8 | C25D—C24D—H24D | 119.6 |
C26B—C25B—C24B | 120.5 (7) | C26D—C25D—C24D | 120.0 (7) |
C26B—C25B—H25B | 119.8 | C26D—C25D—H25D | 120.0 |
C24B—C25B—H25B | 119.8 | C24D—C25D—H25D | 120.0 |
C25B—C26B—C21B | 121.3 (7) | C25D—C26D—C21D | 121.7 (7) |
C25B—C26B—H26B | 119.3 | C25D—C26D—H26D | 119.2 |
C21B—C26B—H26B | 119.3 | C21D—C26D—H26D | 119.2 |
C32B—C31B—C36B | 116.9 (6) | C36D—C31D—C32D | 117.0 (6) |
C32B—C31B—B2B | 122.1 (6) | C36D—C31D—B2D | 122.5 (6) |
C36B—C31B—B2B | 121.0 (6) | C32D—C31D—B2D | 120.5 (6) |
C33B—C32B—C31B | 120.8 (6) | C31D—C32D—C33D | 119.9 (7) |
C33B—C32B—S2B | 115.5 (5) | C31D—C32D—S2D | 124.8 (5) |
C31B—C32B—S2B | 123.7 (5) | C33D—C32D—S2D | 115.3 (5) |
C34B—C33B—C32B | 120.5 (7) | C34D—C33D—C32D | 121.0 (7) |
C34B—C33B—H33B | 119.8 | C34D—C33D—H33D | 119.5 |
C32B—C33B—H33B | 119.8 | C32D—C33D—H33D | 119.5 |
C33B—C34B—C35B | 119.9 (7) | C33D—C34D—C35D | 119.8 (7) |
C33B—C34B—H34B | 120.0 | C33D—C34D—H34D | 120.1 |
C35B—C34B—H34B | 120.0 | C35D—C34D—H34D | 120.1 |
C36B—C35B—C34B | 120.2 (8) | C36D—C35D—C34D | 119.1 (7) |
C36B—C35B—H35B | 119.9 | C36D—C35D—H35D | 120.5 |
C34B—C35B—H35B | 119.9 | C34D—C35D—H35D | 120.5 |
C35B—C36B—C31B | 121.7 (7) | C35D—C36D—C31D | 123.2 (7) |
C35B—C36B—H36B | 119.1 | C35D—C36D—H36D | 118.4 |
C31B—C36B—H36B | 119.1 | C31D—C36D—H36D | 118.4 |
B2A—O1A—B1A—C1A | −85.0 (12) | B2C—O1C—B1C—C1C | −151 (3) |
B2A—O1A—B1A—C11A | 97.8 (11) | B2C—O1C—B1C—C11C | 30 (3) |
B1A—O1A—B2A—C21A | 177.5 (9) | B1C—O1C—B2C—C21C | −116 (3) |
B1A—O1A—B2A—C31A | −3.8 (14) | B1C—O1C—B2C—C31C | 64 (3) |
O1A—B1A—C1A—C2A | −174.7 (6) | O1C—B1C—C1C—C2C | −170.6 (6) |
C11A—B1A—C1A—C2A | 2.5 (10) | C11C—B1C—C1C—C2C | 8.2 (10) |
O1A—B1A—C1A—C6A | 5.1 (10) | O1C—B1C—C1C—C6C | 9.3 (10) |
C11A—B1A—C1A—C6A | −177.8 (6) | C11C—B1C—C1C—C6C | −171.8 (6) |
C6A—C1A—C2A—C3A | −1.8 (10) | C6C—C1C—C2C—C3C | −1.5 (9) |
B1A—C1A—C2A—C3A | 178.0 (6) | B1C—C1C—C2C—C3C | 178.5 (7) |
C6A—C1A—C2A—S1A | 177.7 (5) | C6C—C1C—C2C—S1C | −179.5 (6) |
B1A—C1A—C2A—S1A | −2.6 (9) | B1C—C1C—C2C—S1C | 0.5 (9) |
C12A—S1A—C2A—C1A | 0.7 (7) | C12C—S1C—C2C—C1C | −6.9 (7) |
C12A—S1A—C2A—C3A | −179.9 (5) | C12C—S1C—C2C—C3C | 175.0 (5) |
C1A—C2A—C3A—C4A | 1.7 (10) | C1C—C2C—C3C—C4C | 0.9 (11) |
S1A—C2A—C3A—C4A | −177.8 (6) | S1C—C2C—C3C—C4C | 179.1 (6) |
C2A—C3A—C4A—C5A | −1.1 (11) | C2C—C3C—C4C—C5C | 0.2 (12) |
C3A—C4A—C5A—C6A | 0.6 (12) | C3C—C4C—C5C—C6C | −0.6 (13) |
C4A—C5A—C6A—C1A | −0.8 (12) | C4C—C5C—C6C—C1C | 0.0 (12) |
C2A—C1A—C6A—C5A | 1.3 (11) | C2C—C1C—C6C—C5C | 1.1 (11) |
B1A—C1A—C6A—C5A | −178.4 (7) | B1C—C1C—C6C—C5C | −178.9 (8) |
O1A—B1A—C11A—C16A | −4.7 (10) | O1C—B1C—C11C—C12C | 169.8 (6) |
C1A—B1A—C11A—C16A | 178.1 (7) | C1C—B1C—C11C—C12C | −9.0 (10) |
O1A—B1A—C11A—C12A | 177.0 (6) | O1C—B1C—C11C—C16C | −7.3 (10) |
C1A—B1A—C11A—C12A | −0.2 (9) | C1C—B1C—C11C—C16C | 173.9 (7) |
C16A—C11A—C12A—C13A | −0.8 (9) | C16C—C11C—C12C—C13C | −0.1 (10) |
B1A—C11A—C12A—C13A | 177.6 (6) | B1C—C11C—C12C—C13C | −177.4 (7) |
C16A—C11A—C12A—S1A | 179.8 (5) | C16C—C11C—C12C—S1C | 178.3 (6) |
B1A—C11A—C12A—S1A | −1.8 (9) | B1C—C11C—C12C—S1C | 1.1 (9) |
C2A—S1A—C12A—C13A | −177.8 (5) | C2C—S1C—C12C—C11C | 6.0 (7) |
C2A—S1A—C12A—C11A | 1.6 (6) | C2C—S1C—C12C—C13C | −175.5 (5) |
C11A—C12A—C13A—C14A | 0.1 (10) | C11C—C12C—C13C—C14C | −0.2 (11) |
S1A—C12A—C13A—C14A | 179.5 (5) | S1C—C12C—C13C—C14C | −178.8 (6) |
C12A—C13A—C14A—C15A | 0.6 (11) | C12C—C13C—C14C—C15C | −0.9 (12) |
C13A—C14A—C15A—C16A | −0.6 (11) | C13C—C14C—C15C—C16C | 2.3 (13) |
C14A—C15A—C16A—C11A | −0.2 (12) | C14C—C15C—C16C—C11C | −2.7 (13) |
C12A—C11A—C16A—C15A | 0.9 (11) | C12C—C11C—C16C—C15C | 1.6 (11) |
B1A—C11A—C16A—C15A | −177.5 (7) | B1C—C11C—C16C—C15C | 178.8 (7) |
O1A—B2A—C21A—C26A | −0.9 (10) | O1C—B2C—C21C—C26C | −4.1 (11) |
C31A—B2A—C21A—C26A | −179.6 (7) | C31C—B2C—C21C—C26C | 176.1 (7) |
O1A—B2A—C21A—C22A | 179.5 (6) | O1C—B2C—C21C—C22C | 179.2 (7) |
C31A—B2A—C21A—C22A | 0.8 (10) | C31C—B2C—C21C—C22C | −0.6 (11) |
C26A—C21A—C22A—C23A | 1.8 (10) | C26C—C21C—C22C—C23C | 2.7 (10) |
B2A—C21A—C22A—C23A | −178.5 (7) | B2C—C21C—C22C—C23C | 179.6 (7) |
C26A—C21A—C22A—S2A | −176.6 (5) | C26C—C21C—C22C—S2C | −177.8 (6) |
B2A—C21A—C22A—S2A | 3.0 (9) | B2C—C21C—C22C—S2C | −0.9 (10) |
C32A—S2A—C22A—C23A | 177.8 (5) | C32C—S2C—C22C—C23C | −179.2 (6) |
C32A—S2A—C22A—C21A | −3.6 (7) | C32C—S2C—C22C—C21C | 1.4 (7) |
C21A—C22A—C23A—C24A | −2.9 (11) | C21C—C22C—C23C—C24C | −1.7 (11) |
S2A—C22A—C23A—C24A | 175.7 (6) | S2C—C22C—C23C—C24C | 178.8 (6) |
C22A—C23A—C24A—C25A | 2.3 (12) | C22C—C23C—C24C—C25C | 0.6 (12) |
C23A—C24A—C25A—C26A | −0.8 (12) | C23C—C24C—C25C—C26C | −0.7 (12) |
C24A—C25A—C26A—C21A | −0.2 (12) | C24C—C25C—C26C—C21C | 1.9 (12) |
C22A—C21A—C26A—C25A | −0.3 (10) | C22C—C21C—C26C—C25C | −2.8 (11) |
B2A—C21A—C26A—C25A | −179.9 (7) | B2C—C21C—C26C—C25C | −179.7 (8) |
O1A—B2A—C31A—C32A | 177.5 (6) | O1C—B2C—C31C—C32C | −178.3 (7) |
C21A—B2A—C31A—C32A | −3.8 (10) | C21C—B2C—C31C—C32C | 1.4 (11) |
O1A—B2A—C31A—C36A | −0.7 (10) | O1C—B2C—C31C—C36C | 1.8 (11) |
C21A—B2A—C31A—C36A | 178.0 (6) | C21C—B2C—C31C—C36C | −178.5 (7) |
C36A—C31A—C32A—C33A | 0.6 (10) | C36C—C31C—C32C—C33C | −1.3 (10) |
B2A—C31A—C32A—C33A | −177.7 (7) | B2C—C31C—C32C—C33C | 178.8 (7) |
C36A—C31A—C32A—S2A | −179.0 (5) | C36C—C31C—C32C—S2C | 179.2 (5) |
B2A—C31A—C32A—S2A | 2.8 (10) | B2C—C31C—C32C—S2C | −0.7 (10) |
C22A—S2A—C32A—C31A | 0.7 (7) | C22C—S2C—C32C—C31C | −0.5 (7) |
C22A—S2A—C32A—C33A | −178.8 (5) | C22C—S2C—C32C—C33C | 179.9 (6) |
C31A—C32A—C33A—C34A | −0.4 (11) | C31C—C32C—C33C—C34C | 1.2 (11) |
S2A—C32A—C33A—C34A | 179.2 (6) | S2C—C32C—C33C—C34C | −179.2 (6) |
C32A—C33A—C34A—C35A | −0.4 (12) | C32C—C33C—C34C—C35C | −0.6 (11) |
C33A—C34A—C35A—C36A | 1.0 (11) | C33C—C34C—C35C—C36C | 0.1 (11) |
C34A—C35A—C36A—C31A | −0.8 (10) | C34C—C35C—C36C—C31C | −0.3 (11) |
C32A—C31A—C36A—C35A | 0.0 (10) | C32C—C31C—C36C—C35C | 0.8 (11) |
B2A—C31A—C36A—C35A | 178.2 (6) | B2C—C31C—C36C—C35C | −179.2 (7) |
B2B—O1B—B1B—C1B | −122 (2) | B2D—O1D—B1D—C1D | −41 (3) |
B2B—O1B—B1B—C11B | 60 (3) | B2D—O1D—B1D—C11D | 138 (3) |
B1B—O1B—B2B—C31B | −149 (2) | B1D—O1D—B2D—C31D | 132 (3) |
B1B—O1B—B2B—C21B | 30 (3) | B1D—O1D—B2D—C21D | −50 (3) |
O1B—B1B—C1B—C2B | −179.8 (7) | O1D—B1D—C1D—C2D | −177.2 (7) |
C11B—B1B—C1B—C2B | −2.1 (11) | C11D—B1D—C1D—C2D | 3.5 (11) |
O1B—B1B—C1B—C6B | 0.2 (11) | O1D—B1D—C1D—C6D | 1.3 (11) |
C11B—B1B—C1B—C6B | 177.9 (6) | C11D—B1D—C1D—C6D | −178.0 (7) |
C6B—C1B—C2B—C3B | −0.5 (10) | C6D—C1D—C2D—C3D | −1.9 (10) |
B1B—C1B—C2B—C3B | 179.6 (7) | B1D—C1D—C2D—C3D | 176.8 (7) |
C6B—C1B—C2B—S1B | 179.7 (5) | C6D—C1D—C2D—S1D | 178.7 (6) |
B1B—C1B—C2B—S1B | −0.3 (10) | B1D—C1D—C2D—S1D | −2.7 (10) |
C12B—S1B—C2B—C3B | −178.3 (5) | C12D—S1D—C2D—C1D | 0.4 (7) |
C12B—S1B—C2B—C1B | 1.6 (7) | C12D—S1D—C2D—C3D | −179.1 (6) |
C1B—C2B—C3B—C4B | −0.3 (11) | C1D—C2D—C3D—C4D | 1.1 (12) |
S1B—C2B—C3B—C4B | 179.5 (6) | S1D—C2D—C3D—C4D | −179.4 (6) |
C2B—C3B—C4B—C5B | 0.6 (11) | C2D—C3D—C4D—C5D | 0.3 (12) |
C3B—C4B—C5B—C6B | −0.1 (12) | C3D—C4D—C5D—C6D | −0.7 (12) |
C4B—C5B—C6B—C1B | −0.8 (11) | C4D—C5D—C6D—C1D | −0.2 (11) |
C2B—C1B—C6B—C5B | 1.0 (10) | C2D—C1D—C6D—C5D | 1.4 (10) |
B1B—C1B—C6B—C5B | −179.0 (7) | B1D—C1D—C6D—C5D | −177.2 (7) |
O1B—B1B—C11B—C12B | −179.3 (7) | O1D—B1D—C11D—C12D | 178.9 (7) |
C1B—B1B—C11B—C12B | 3.0 (11) | C1D—B1D—C11D—C12D | −1.8 (11) |
O1B—B1B—C11B—C16B | −0.1 (11) | O1D—B1D—C11D—C16D | 0.1 (11) |
C1B—B1B—C11B—C16B | −177.9 (7) | C1D—B1D—C11D—C16D | 179.5 (7) |
C16B—C11B—C12B—C13B | 1.4 (10) | C16D—C11D—C12D—C13D | −2.0 (10) |
B1B—C11B—C12B—C13B | −179.5 (7) | B1D—C11D—C12D—C13D | 179.2 (7) |
C16B—C11B—C12B—S1B | 179.4 (5) | C16D—C11D—C12D—S1D | 178.2 (6) |
B1B—C11B—C12B—S1B | −1.5 (10) | B1D—C11D—C12D—S1D | −0.6 (10) |
C2B—S1B—C12B—C11B | −0.7 (7) | C2D—S1D—C12D—C11D | 1.2 (7) |
C2B—S1B—C12B—C13B | 177.5 (5) | C2D—S1D—C12D—C13D | −178.6 (5) |
C11B—C12B—C13B—C14B | −1.7 (11) | C11D—C12D—C13D—C14D | 2.0 (11) |
S1B—C12B—C13B—C14B | −179.9 (6) | S1D—C12D—C13D—C14D | −178.1 (6) |
C12B—C13B—C14B—C15B | 1.7 (12) | C12D—C13D—C14D—C15D | −1.0 (12) |
C13B—C14B—C15B—C16B | −1.5 (12) | C13D—C14D—C15D—C16D | 0.1 (14) |
C14B—C15B—C16B—C11B | 1.2 (12) | C14D—C15D—C16D—C11D | −0.1 (13) |
C12B—C11B—C16B—C15B | −1.1 (11) | C12D—C11D—C16D—C15D | 1.1 (11) |
B1B—C11B—C16B—C15B | 179.7 (7) | B1D—C11D—C16D—C15D | 179.8 (7) |
O1B—B2B—C21B—C22B | −178.2 (7) | O1D—B2D—C21D—C22D | 179.9 (6) |
C31B—B2B—C21B—C22B | 1.4 (10) | C31D—B2D—C21D—C22D | −2.0 (10) |
O1B—B2B—C21B—C26B | 2.6 (10) | O1D—B2D—C21D—C26D | 0.8 (11) |
C31B—B2B—C21B—C26B | −177.9 (7) | C31D—B2D—C21D—C26D | 178.9 (7) |
C26B—C21B—C22B—C23B | −0.4 (10) | C26D—C21D—C22D—C23D | −1.1 (10) |
B2B—C21B—C22B—C23B | −179.7 (7) | B2D—C21D—C22D—C23D | 179.7 (7) |
C26B—C21B—C22B—S2B | −178.2 (6) | C26D—C21D—C22D—S2D | 177.8 (6) |
B2B—C21B—C22B—S2B | 2.5 (9) | B2D—C21D—C22D—S2D | −1.4 (9) |
C32B—S2B—C22B—C21B | −4.3 (7) | C32D—S2D—C22D—C21D | 3.1 (6) |
C32B—S2B—C22B—C23B | 177.8 (5) | C32D—S2D—C22D—C23D | −177.9 (5) |
C21B—C22B—C23B—C24B | −0.1 (11) | C21D—C22D—C23D—C24D | −0.5 (10) |
S2B—C22B—C23B—C24B | 177.9 (6) | S2D—C22D—C23D—C24D | −179.6 (6) |
C22B—C23B—C24B—C25B | 0.3 (12) | C22D—C23D—C24D—C25D | 2.2 (11) |
C23B—C24B—C25B—C26B | 0.0 (13) | C23D—C24D—C25D—C26D | −2.1 (12) |
C24B—C25B—C26B—C21B | −0.6 (13) | C24D—C25D—C26D—C21D | 0.3 (12) |
C22B—C21B—C26B—C25B | 0.8 (11) | C22D—C21D—C26D—C25D | 1.2 (11) |
B2B—C21B—C26B—C25B | −180.0 (7) | B2D—C21D—C26D—C25D | −179.6 (7) |
O1B—B2B—C31B—C32B | 176.8 (6) | O1D—B2D—C31D—C36D | −0.9 (10) |
C21B—B2B—C31B—C32B | −2.8 (10) | C21D—B2D—C31D—C36D | −179.0 (7) |
O1B—B2B—C31B—C36B | −3.3 (10) | O1D—B2D—C31D—C32D | −178.9 (6) |
C21B—B2B—C31B—C36B | 177.2 (7) | C21D—B2D—C31D—C32D | 3.0 (10) |
C36B—C31B—C32B—C33B | 1.1 (10) | C36D—C31D—C32D—C33D | 1.6 (10) |
B2B—C31B—C32B—C33B | −178.9 (7) | B2D—C31D—C32D—C33D | 179.8 (7) |
C36B—C31B—C32B—S2B | −179.6 (5) | C36D—C31D—C32D—S2D | −178.7 (6) |
B2B—C31B—C32B—S2B | 0.3 (9) | B2D—C31D—C32D—S2D | −0.6 (9) |
C22B—S2B—C32B—C33B | −177.9 (5) | C22D—S2D—C32D—C31D | −2.1 (7) |
C22B—S2B—C32B—C31B | 2.8 (6) | C22D—S2D—C32D—C33D | 177.6 (5) |
C31B—C32B—C33B—C34B | −0.4 (11) | C31D—C32D—C33D—C34D | −1.1 (11) |
S2B—C32B—C33B—C34B | −179.7 (6) | S2D—C32D—C33D—C34D | 179.2 (6) |
C32B—C33B—C34B—C35B | −0.5 (11) | C32D—C33D—C34D—C35D | −0.1 (12) |
C33B—C34B—C35B—C36B | 0.7 (12) | C33D—C34D—C35D—C36D | 0.6 (12) |
C34B—C35B—C36B—C31B | 0.0 (12) | C34D—C35D—C36D—C31D | 0.0 (12) |
C32B—C31B—C36B—C35B | −0.9 (11) | C32D—C31D—C36D—C35D | −1.1 (11) |
B2B—C31B—C36B—C35B | 179.1 (7) | B2D—C31D—C36D—C35D | −179.2 (7) |
C24H16B2OS2 | F(000) = 1680 |
Mr = 406.11 | Dx = 1.381 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 23.2471 (18) Å | Cell parameters from 6545 reflections |
b = 12.5949 (16) Å | θ = 2.3–23.9° |
c = 13.3561 (11) Å | µ = 0.29 mm−1 |
β = 92.217 (6)° | T = 173 K |
V = 3907.7 (7) Å3 | Needle, colourless |
Z = 8 | 0.19 × 0.12 × 0.09 mm |
Stoe IPDS II two-circle diffractometer | 32689 independent reflections |
Radiation source: Genix 3D IµS microfocus X-ray source | 13195 reflections with I > 2σ(I) |
ω scans | θmax = 25.0°, θmin = 2.4° |
Absorption correction: multi-scan (X-Area; Stoe & Cie, 2001) | h = −27→27 |
Tmin = 0.677, Tmax = 1.000 | k = −14→14 |
32689 measured reflections | l = −15→15 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.079 | H-atom parameters constrained |
wR(F2) = 0.184 | w = 1/[σ2(Fo2) + (0.0581P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.86 | (Δ/σ)max < 0.001 |
32689 reflections | Δρmax = 0.48 e Å−3 |
524 parameters | Δρmin = −0.28 e Å−3 |
0 restraints |
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. |
Refinement. Refined as a 2-component twin. |
x | y | z | Uiso*/Ueq | ||
S1 | 0.43516 (7) | 0.40888 (17) | 0.35977 (14) | 0.0626 (5) | |
S2 | 0.82281 (8) | 0.37484 (16) | 0.36230 (15) | 0.0662 (5) | |
B1 | 0.5722 (3) | 0.4025 (8) | 0.3877 (7) | 0.062 (2) | |
B2 | 0.6871 (4) | 0.3869 (9) | 0.3866 (8) | 0.074 (3) | |
O1 | 0.6303 (2) | 0.3935 (6) | 0.3941 (5) | 0.111 (2) | |
C1 | 0.5359 (3) | 0.3507 (6) | 0.4647 (6) | 0.0570 (19) | |
C2 | 0.4763 (3) | 0.3519 (5) | 0.4574 (5) | 0.0520 (18) | |
C3 | 0.4441 (3) | 0.3024 (6) | 0.5317 (5) | 0.0613 (19) | |
H3 | 0.4033 | 0.3031 | 0.5258 | 0.074* | |
C4 | 0.4704 (4) | 0.2541 (6) | 0.6109 (6) | 0.070 (2) | |
H4 | 0.4480 | 0.2207 | 0.6599 | 0.084* | |
C5 | 0.5290 (4) | 0.2531 (7) | 0.6210 (6) | 0.077 (2) | |
H5 | 0.5472 | 0.2192 | 0.6773 | 0.092* | |
C6 | 0.5616 (3) | 0.3000 (7) | 0.5514 (7) | 0.072 (2) | |
H6 | 0.6024 | 0.2993 | 0.5604 | 0.087* | |
C11 | 0.5436 (3) | 0.4650 (6) | 0.2981 (6) | 0.060 (2) | |
C12 | 0.4842 (3) | 0.4719 (6) | 0.2839 (6) | 0.0580 (19) | |
C13 | 0.4584 (4) | 0.5294 (6) | 0.2030 (6) | 0.074 (2) | |
H13 | 0.4177 | 0.5338 | 0.1944 | 0.089* | |
C14 | 0.4934 (5) | 0.5785 (7) | 0.1376 (7) | 0.091 (3) | |
H14 | 0.4770 | 0.6155 | 0.0815 | 0.109* | |
C15 | 0.5524 (5) | 0.5751 (7) | 0.1520 (8) | 0.089 (3) | |
H15 | 0.5760 | 0.6134 | 0.1081 | 0.107* | |
C16 | 0.5768 (4) | 0.5181 (7) | 0.2273 (7) | 0.076 (2) | |
H16 | 0.6176 | 0.5134 | 0.2330 | 0.092* | |
C21 | 0.7261 (3) | 0.4665 (6) | 0.4404 (6) | 0.065 (2) | |
C22 | 0.7854 (3) | 0.4663 (6) | 0.4341 (6) | 0.0612 (19) | |
C23 | 0.8199 (4) | 0.5424 (7) | 0.4834 (6) | 0.081 (2) | |
H23 | 0.8604 | 0.5422 | 0.4767 | 0.098* | |
C24 | 0.7940 (7) | 0.6184 (8) | 0.5424 (8) | 0.114 (4) | |
H24 | 0.8172 | 0.6702 | 0.5763 | 0.137* | |
C25 | 0.7353 (7) | 0.6198 (10) | 0.5525 (7) | 0.120 (5) | |
H25 | 0.7179 | 0.6704 | 0.5945 | 0.144* | |
C26 | 0.7032 (5) | 0.5474 (9) | 0.5011 (7) | 0.093 (3) | |
H26 | 0.6626 | 0.5508 | 0.5059 | 0.111* | |
C31 | 0.7129 (3) | 0.2958 (6) | 0.3196 (5) | 0.0561 (19) | |
C32 | 0.7713 (3) | 0.2881 (6) | 0.3083 (5) | 0.0490 (17) | |
C33 | 0.7945 (3) | 0.2069 (7) | 0.2520 (6) | 0.070 (2) | |
H33 | 0.8349 | 0.2025 | 0.2454 | 0.084* | |
C34 | 0.7590 (5) | 0.1329 (7) | 0.2057 (7) | 0.082 (3) | |
H34 | 0.7752 | 0.0786 | 0.1663 | 0.098* | |
C35 | 0.7018 (5) | 0.1363 (8) | 0.2154 (8) | 0.088 (3) | |
H35 | 0.6777 | 0.0849 | 0.1829 | 0.106* | |
C36 | 0.6780 (4) | 0.2161 (8) | 0.2737 (7) | 0.080 (3) | |
H36 | 0.6377 | 0.2169 | 0.2827 | 0.096* | |
O1A | 0.1319 (2) | 0.4253 (5) | 0.1099 (5) | 0.0859 (18) | |
B1A | 0.1859 (4) | 0.3986 (7) | 0.1160 (6) | 0.057 (2) | |
B2A | 0.0740 (4) | 0.4187 (7) | 0.1190 (7) | 0.060 (2) | |
S1A | 0.32048 (9) | 0.3448 (2) | 0.1355 (2) | 0.0927 (8) | |
S2A | −0.06322 (7) | 0.40963 (15) | 0.13954 (14) | 0.0575 (5) | |
C1A | 0.2075 (3) | 0.2985 (6) | 0.1766 (6) | 0.0607 (19) | |
C2A | 0.2660 (3) | 0.2748 (6) | 0.1860 (6) | 0.070 (2) | |
C3A | 0.2841 (6) | 0.1879 (9) | 0.2445 (8) | 0.110 (4) | |
H3A | 0.3241 | 0.1737 | 0.2536 | 0.132* | |
C4A | 0.2448 (9) | 0.1223 (11) | 0.2894 (9) | 0.146 (7) | |
H4A | 0.2572 | 0.0615 | 0.3264 | 0.175* | |
C5A | 0.1879 (7) | 0.1474 (9) | 0.2791 (7) | 0.118 (4) | |
H5A | 0.1608 | 0.1038 | 0.3111 | 0.142* | |
C6A | 0.1685 (4) | 0.2315 (8) | 0.2253 (7) | 0.085 (3) | |
H6A | 0.1284 | 0.2459 | 0.2199 | 0.102* | |
C11A | 0.2300 (3) | 0.4673 (6) | 0.0636 (5) | 0.0581 (19) | |
C12A | 0.2880 (3) | 0.4474 (7) | 0.0666 (5) | 0.064 (2) | |
C13A | 0.3269 (5) | 0.5114 (12) | 0.0160 (10) | 0.117 (4) | |
H13A | 0.3667 | 0.4939 | 0.0186 | 0.140* | |
C14A | 0.3094 (10) | 0.5935 (16) | −0.0338 (11) | 0.165 (9) | |
H14A | 0.3364 | 0.6362 | −0.0671 | 0.198* | |
C15A | 0.2528 (9) | 0.6196 (11) | −0.0393 (9) | 0.139 (6) | |
H15A | 0.2407 | 0.6814 | −0.0750 | 0.167* | |
C16A | 0.2125 (5) | 0.5574 (8) | 0.0061 (7) | 0.096 (3) | |
H16A | 0.1729 | 0.5750 | −0.0011 | 0.115* | |
C21A | 0.0463 (3) | 0.4731 (5) | 0.2099 (5) | 0.0517 (17) | |
C22A | −0.0127 (3) | 0.4733 (5) | 0.2212 (5) | 0.0510 (17) | |
C23A | −0.0368 (3) | 0.5254 (6) | 0.3030 (6) | 0.063 (2) | |
H23A | −0.0773 | 0.5254 | 0.3098 | 0.076* | |
C24A | −0.0018 (4) | 0.5758 (6) | 0.3724 (6) | 0.072 (2) | |
H24A | −0.0184 | 0.6117 | 0.4269 | 0.086* | |
C25A | 0.0569 (4) | 0.5755 (6) | 0.3645 (6) | 0.073 (2) | |
H25A | 0.0813 | 0.6094 | 0.4135 | 0.087* | |
C26A | 0.0794 (3) | 0.5247 (6) | 0.2839 (7) | 0.072 (2) | |
H26A | 0.1200 | 0.5249 | 0.2784 | 0.086* | |
C31A | 0.0356 (3) | 0.3593 (5) | 0.0389 (5) | 0.0499 (17) | |
C32A | −0.0237 (3) | 0.3539 (5) | 0.0422 (5) | 0.0466 (16) | |
C33A | −0.0569 (3) | 0.3003 (6) | −0.0300 (6) | 0.0596 (19) | |
H33A | −0.0976 | 0.2969 | −0.0255 | 0.072* | |
C34A | −0.0305 (4) | 0.2526 (6) | −0.1077 (6) | 0.065 (2) | |
H34A | −0.0530 | 0.2169 | −0.1581 | 0.078* | |
C35A | 0.0280 (4) | 0.2555 (7) | −0.1138 (6) | 0.072 (2) | |
H35A | 0.0461 | 0.2205 | −0.1671 | 0.087* | |
C36A | 0.0601 (3) | 0.3090 (6) | −0.0425 (7) | 0.067 (2) | |
H36A | 0.1007 | 0.3122 | −0.0485 | 0.080* |
U11 | U22 | U33 | U12 | U13 | U23 | |
S1 | 0.0533 (11) | 0.0670 (13) | 0.0674 (13) | 0.0100 (9) | 0.0028 (8) | 0.0037 (11) |
S2 | 0.0521 (11) | 0.0658 (13) | 0.0808 (14) | −0.0020 (9) | 0.0062 (8) | −0.0091 (11) |
B1 | 0.052 (5) | 0.063 (6) | 0.072 (6) | 0.008 (4) | 0.005 (4) | −0.008 (5) |
B2 | 0.054 (6) | 0.089 (8) | 0.080 (7) | 0.017 (5) | 0.014 (4) | 0.041 (6) |
O1 | 0.049 (3) | 0.160 (7) | 0.126 (6) | 0.033 (4) | 0.019 (3) | 0.036 (5) |
C1 | 0.053 (4) | 0.053 (5) | 0.065 (5) | 0.006 (3) | 0.001 (3) | −0.006 (4) |
C2 | 0.054 (4) | 0.041 (4) | 0.061 (5) | 0.008 (3) | 0.002 (3) | 0.000 (3) |
C3 | 0.070 (5) | 0.055 (5) | 0.058 (5) | 0.009 (4) | 0.002 (3) | 0.015 (4) |
C4 | 0.075 (6) | 0.056 (5) | 0.080 (6) | −0.009 (4) | 0.008 (4) | 0.003 (4) |
C5 | 0.098 (7) | 0.065 (5) | 0.066 (5) | −0.006 (5) | −0.011 (4) | 0.022 (5) |
C6 | 0.060 (5) | 0.062 (6) | 0.094 (7) | 0.011 (4) | −0.013 (4) | 0.000 (5) |
C11 | 0.058 (5) | 0.055 (5) | 0.069 (5) | −0.008 (4) | 0.022 (4) | −0.015 (4) |
C12 | 0.063 (5) | 0.041 (5) | 0.071 (5) | 0.003 (3) | 0.006 (3) | −0.009 (4) |
C13 | 0.090 (6) | 0.056 (5) | 0.076 (6) | 0.008 (4) | 0.000 (4) | 0.003 (5) |
C14 | 0.129 (9) | 0.061 (6) | 0.083 (7) | 0.007 (6) | 0.009 (5) | 0.011 (5) |
C15 | 0.121 (8) | 0.060 (6) | 0.088 (7) | −0.007 (6) | 0.032 (6) | 0.000 (5) |
C16 | 0.073 (5) | 0.064 (6) | 0.094 (7) | −0.007 (4) | 0.019 (4) | 0.001 (5) |
C21 | 0.076 (6) | 0.060 (5) | 0.059 (5) | 0.017 (4) | 0.007 (4) | 0.014 (4) |
C22 | 0.077 (5) | 0.048 (5) | 0.058 (5) | 0.000 (4) | 0.007 (4) | 0.010 (4) |
C23 | 0.111 (7) | 0.074 (6) | 0.058 (5) | −0.022 (5) | 0.001 (4) | 0.003 (5) |
C24 | 0.228 (13) | 0.058 (7) | 0.057 (6) | −0.021 (8) | 0.006 (7) | −0.011 (5) |
C25 | 0.241 (15) | 0.079 (9) | 0.041 (6) | 0.053 (9) | 0.028 (8) | 0.010 (5) |
C26 | 0.132 (8) | 0.090 (8) | 0.058 (6) | 0.052 (6) | 0.022 (5) | 0.009 (5) |
C31 | 0.046 (4) | 0.076 (6) | 0.045 (4) | −0.007 (4) | −0.009 (3) | 0.020 (4) |
C32 | 0.054 (4) | 0.047 (4) | 0.046 (4) | 0.000 (3) | −0.005 (3) | 0.010 (3) |
C33 | 0.070 (5) | 0.057 (6) | 0.082 (6) | 0.009 (4) | 0.002 (4) | −0.004 (4) |
C34 | 0.123 (8) | 0.056 (6) | 0.066 (6) | 0.003 (6) | −0.010 (5) | −0.009 (4) |
C35 | 0.116 (8) | 0.062 (7) | 0.085 (7) | −0.032 (6) | −0.022 (5) | 0.002 (5) |
C36 | 0.066 (5) | 0.093 (7) | 0.081 (6) | −0.024 (5) | −0.013 (4) | 0.037 (6) |
O1A | 0.047 (3) | 0.097 (5) | 0.113 (5) | 0.014 (3) | 0.000 (3) | −0.017 (4) |
B1A | 0.054 (5) | 0.060 (6) | 0.057 (5) | −0.002 (4) | 0.002 (4) | −0.020 (4) |
B2A | 0.064 (6) | 0.043 (5) | 0.072 (6) | 0.010 (4) | −0.005 (4) | 0.010 (4) |
S1A | 0.0523 (13) | 0.109 (2) | 0.116 (2) | 0.0165 (12) | 0.0001 (11) | −0.0204 (16) |
S2A | 0.0587 (11) | 0.0531 (12) | 0.0611 (12) | 0.0003 (9) | 0.0078 (8) | −0.0040 (10) |
C1A | 0.067 (5) | 0.054 (5) | 0.062 (5) | −0.007 (4) | 0.004 (3) | −0.010 (4) |
C2A | 0.078 (6) | 0.055 (5) | 0.075 (6) | 0.015 (4) | 0.000 (4) | −0.020 (4) |
C3A | 0.177 (11) | 0.057 (7) | 0.092 (8) | 0.044 (7) | −0.031 (7) | 0.009 (6) |
C4A | 0.31 (2) | 0.051 (8) | 0.070 (8) | 0.040 (11) | −0.040 (11) | −0.016 (6) |
C5A | 0.256 (16) | 0.060 (8) | 0.039 (5) | −0.036 (9) | 0.017 (7) | −0.006 (5) |
C6A | 0.124 (7) | 0.071 (7) | 0.063 (5) | −0.031 (5) | 0.029 (5) | −0.021 (5) |
C11A | 0.083 (6) | 0.055 (5) | 0.036 (4) | 0.002 (4) | −0.002 (3) | 0.002 (3) |
C12A | 0.065 (5) | 0.079 (6) | 0.048 (4) | −0.015 (4) | 0.010 (3) | −0.009 (4) |
C13A | 0.119 (9) | 0.130 (11) | 0.103 (9) | −0.056 (8) | 0.037 (7) | −0.041 (8) |
C14A | 0.29 (2) | 0.134 (16) | 0.079 (10) | −0.109 (18) | 0.047 (13) | −0.040 (10) |
C15A | 0.294 (19) | 0.057 (7) | 0.065 (8) | −0.037 (12) | −0.014 (11) | 0.014 (6) |
C16A | 0.135 (8) | 0.071 (7) | 0.080 (7) | 0.002 (6) | −0.010 (6) | −0.012 (6) |
C21A | 0.056 (5) | 0.042 (4) | 0.057 (4) | −0.004 (3) | −0.009 (3) | 0.003 (3) |
C22A | 0.066 (5) | 0.037 (4) | 0.050 (4) | −0.005 (3) | 0.001 (3) | −0.001 (3) |
C23A | 0.078 (5) | 0.052 (5) | 0.061 (5) | −0.007 (4) | 0.015 (4) | 0.002 (4) |
C24A | 0.119 (7) | 0.052 (5) | 0.045 (5) | −0.011 (5) | 0.010 (4) | −0.019 (4) |
C25A | 0.107 (7) | 0.052 (5) | 0.058 (5) | −0.014 (5) | −0.008 (4) | −0.020 (4) |
C26A | 0.062 (5) | 0.056 (6) | 0.095 (6) | −0.012 (4) | −0.013 (4) | 0.007 (5) |
C31A | 0.064 (4) | 0.035 (4) | 0.051 (4) | 0.006 (3) | 0.015 (3) | 0.002 (3) |
C32A | 0.050 (4) | 0.039 (4) | 0.051 (4) | 0.008 (3) | 0.007 (3) | 0.002 (3) |
C33A | 0.059 (4) | 0.051 (5) | 0.070 (5) | 0.002 (3) | 0.003 (3) | 0.004 (4) |
C34A | 0.086 (6) | 0.057 (5) | 0.054 (5) | −0.005 (4) | 0.009 (4) | −0.002 (4) |
C35A | 0.093 (7) | 0.058 (5) | 0.067 (6) | −0.002 (5) | 0.026 (4) | −0.006 (4) |
C36A | 0.061 (5) | 0.047 (5) | 0.095 (7) | 0.004 (4) | 0.023 (4) | 0.004 (4) |
S1—C12 | 1.744 (8) | O1A—B1A | 1.300 (9) |
S1—C2 | 1.742 (7) | O1A—B2A | 1.357 (9) |
S2—C22 | 1.751 (8) | B1A—C11A | 1.531 (11) |
S2—C32 | 1.755 (7) | B1A—C1A | 1.571 (12) |
B1—O1 | 1.356 (9) | B2A—C21A | 1.556 (11) |
B1—C1 | 1.504 (12) | B2A—C31A | 1.559 (12) |
B1—C11 | 1.559 (12) | S1A—C2A | 1.704 (9) |
B2—O1 | 1.330 (9) | S1A—C12A | 1.743 (9) |
B2—C21 | 1.515 (14) | S2A—C22A | 1.764 (7) |
B2—C31 | 1.586 (13) | S2A—C32A | 1.766 (6) |
C1—C2 | 1.385 (8) | C1A—C2A | 1.392 (9) |
C1—C6 | 1.432 (11) | C1A—C6A | 1.416 (11) |
C2—C3 | 1.411 (10) | C2A—C3A | 1.400 (13) |
C3—C4 | 1.345 (10) | C3A—C4A | 1.385 (18) |
C3—H3 | 0.9500 | C3A—H3A | 0.9500 |
C4—C5 | 1.365 (10) | C4A—C5A | 1.363 (16) |
C4—H4 | 0.9500 | C4A—H4A | 0.9500 |
C5—C6 | 1.357 (11) | C5A—C6A | 1.348 (15) |
C5—H5 | 0.9500 | C5A—H5A | 0.9500 |
C6—H6 | 0.9500 | C6A—H6A | 0.9500 |
C11—C12 | 1.391 (9) | C11A—C12A | 1.370 (9) |
C11—C16 | 1.413 (11) | C11A—C16A | 1.421 (12) |
C12—C13 | 1.416 (11) | C12A—C13A | 1.405 (13) |
C13—C14 | 1.366 (12) | C13A—C14A | 1.29 (2) |
C13—H13 | 0.9500 | C13A—H13A | 0.9500 |
C14—C15 | 1.377 (12) | C14A—C15A | 1.357 (19) |
C14—H14 | 0.9500 | C14A—H14A | 0.9500 |
C15—C16 | 1.343 (12) | C15A—C16A | 1.378 (17) |
C15—H15 | 0.9500 | C15A—H15A | 0.9500 |
C16—H16 | 0.9500 | C16A—H16A | 0.9500 |
C21—C22 | 1.384 (9) | C21A—C22A | 1.385 (8) |
C21—C26 | 1.419 (12) | C21A—C26A | 1.390 (10) |
C22—C23 | 1.398 (11) | C22A—C23A | 1.409 (10) |
C23—C24 | 1.392 (14) | C23A—C24A | 1.366 (10) |
C23—H23 | 0.9500 | C23A—H23A | 0.9500 |
C24—C25 | 1.375 (14) | C24A—C25A | 1.373 (10) |
C24—H24 | 0.9500 | C24A—H24A | 0.9500 |
C25—C26 | 1.349 (15) | C25A—C26A | 1.373 (11) |
C25—H25 | 0.9500 | C25A—H25A | 0.9500 |
C26—H26 | 0.9500 | C26A—H26A | 0.9500 |
C31—C32 | 1.375 (8) | C31A—C32A | 1.382 (8) |
C31—C36 | 1.415 (12) | C31A—C36A | 1.399 (10) |
C32—C33 | 1.391 (10) | C32A—C33A | 1.387 (10) |
C33—C34 | 1.375 (11) | C33A—C34A | 1.366 (10) |
C33—H33 | 0.9500 | C33A—H33A | 0.9500 |
C34—C35 | 1.340 (11) | C34A—C35A | 1.365 (10) |
C34—H34 | 0.9500 | C34A—H34A | 0.9500 |
C35—C36 | 1.400 (13) | C35A—C36A | 1.365 (11) |
C35—H35 | 0.9500 | C35A—H35A | 0.9500 |
C36—H36 | 0.9500 | C36A—H36A | 0.9500 |
C12—S1—C2 | 105.7 (3) | B1A—O1A—B2A | 159.5 (7) |
C22—S2—C32 | 106.8 (4) | O1A—B1A—C11A | 119.2 (8) |
O1—B1—C1 | 120.3 (8) | O1A—B1A—C1A | 122.0 (7) |
O1—B1—C11 | 118.9 (7) | C11A—B1A—C1A | 118.8 (7) |
C1—B1—C11 | 120.7 (6) | O1A—B2A—C21A | 119.0 (7) |
O1—B2—C21 | 120.0 (9) | O1A—B2A—C31A | 120.8 (7) |
O1—B2—C31 | 119.1 (9) | C21A—B2A—C31A | 120.2 (7) |
C21—B2—C31 | 120.9 (7) | C2A—S1A—C12A | 106.2 (4) |
B2—O1—B1 | 172.0 (7) | C22A—S2A—C32A | 106.4 (3) |
C2—C1—C6 | 116.6 (6) | C2A—C1A—C6A | 118.1 (8) |
C2—C1—B1 | 122.2 (7) | C2A—C1A—B1A | 120.7 (6) |
C6—C1—B1 | 121.2 (7) | C6A—C1A—B1A | 121.1 (8) |
C1—C2—C3 | 120.1 (6) | C1A—C2A—C3A | 119.4 (9) |
C1—C2—S1 | 125.2 (5) | C1A—C2A—S1A | 126.2 (6) |
C3—C2—S1 | 114.7 (5) | C3A—C2A—S1A | 114.4 (8) |
C4—C3—C2 | 121.0 (7) | C4A—C3A—C2A | 121.2 (12) |
C4—C3—H3 | 119.5 | C4A—C3A—H3A | 119.4 |
C2—C3—H3 | 119.5 | C2A—C3A—H3A | 119.4 |
C3—C4—C5 | 120.3 (7) | C5A—C4A—C3A | 118.2 (12) |
C3—C4—H4 | 119.9 | C5A—C4A—H4A | 120.9 |
C5—C4—H4 | 119.9 | C3A—C4A—H4A | 120.9 |
C6—C5—C4 | 120.7 (8) | C6A—C5A—C4A | 122.7 (12) |
C6—C5—H5 | 119.7 | C6A—C5A—H5A | 118.7 |
C4—C5—H5 | 119.7 | C4A—C5A—H5A | 118.7 |
C5—C6—C1 | 121.4 (7) | C5A—C6A—C1A | 120.4 (10) |
C5—C6—H6 | 119.3 | C5A—C6A—H6A | 119.8 |
C1—C6—H6 | 119.3 | C1A—C6A—H6A | 119.8 |
C12—C11—C16 | 116.5 (8) | C12A—C11A—C16A | 114.9 (7) |
C12—C11—B1 | 121.8 (6) | C12A—C11A—B1A | 124.0 (7) |
C16—C11—B1 | 121.7 (7) | C16A—C11A—B1A | 121.1 (8) |
C11—C12—C13 | 121.7 (7) | C11A—C12A—C13A | 122.2 (10) |
C11—C12—S1 | 124.1 (6) | C11A—C12A—S1A | 123.9 (6) |
C13—C12—S1 | 114.2 (6) | C13A—C12A—S1A | 113.9 (9) |
C14—C13—C12 | 118.3 (8) | C14A—C13A—C12A | 120.8 (15) |
C14—C13—H13 | 120.9 | C14A—C13A—H13A | 119.6 |
C12—C13—H13 | 120.9 | C12A—C13A—H13A | 119.6 |
C13—C14—C15 | 120.8 (9) | C13A—C14A—C15A | 120.6 (17) |
C13—C14—H14 | 119.6 | C13A—C14A—H14A | 119.7 |
C15—C14—H14 | 119.6 | C15A—C14A—H14A | 119.7 |
C16—C15—C14 | 120.7 (8) | C14A—C15A—C16A | 120.8 (15) |
C16—C15—H15 | 119.7 | C14A—C15A—H15A | 119.6 |
C14—C15—H15 | 119.7 | C16A—C15A—H15A | 119.6 |
C15—C16—C11 | 121.9 (8) | C15A—C16A—C11A | 120.5 (11) |
C15—C16—H16 | 119.1 | C15A—C16A—H16A | 119.8 |
C11—C16—H16 | 119.1 | C11A—C16A—H16A | 119.8 |
C22—C21—C26 | 115.6 (8) | C22A—C21A—C26A | 116.4 (7) |
C22—C21—B2 | 123.3 (7) | C22A—C21A—B2A | 121.8 (6) |
C26—C21—B2 | 121.1 (8) | C26A—C21A—B2A | 121.8 (7) |
C21—C22—C23 | 121.6 (8) | C21A—C22A—C23A | 120.6 (6) |
C21—C22—S2 | 123.5 (6) | C21A—C22A—S2A | 124.8 (5) |
C23—C22—S2 | 114.9 (6) | C23A—C22A—S2A | 114.6 (5) |
C24—C23—C22 | 119.1 (9) | C24A—C23A—C22A | 120.0 (7) |
C24—C23—H23 | 120.5 | C24A—C23A—H23A | 120.0 |
C22—C23—H23 | 120.5 | C22A—C23A—H23A | 120.0 |
C25—C24—C23 | 121.1 (10) | C23A—C24A—C25A | 120.9 (7) |
C25—C24—H24 | 119.4 | C23A—C24A—H24A | 119.6 |
C23—C24—H24 | 119.4 | C25A—C24A—H24A | 119.6 |
C26—C25—C24 | 118.2 (10) | C26A—C25A—C24A | 118.1 (7) |
C26—C25—H25 | 120.9 | C26A—C25A—H25A | 120.9 |
C24—C25—H25 | 120.9 | C24A—C25A—H25A | 120.9 |
C25—C26—C21 | 124.4 (10) | C25A—C26A—C21A | 124.0 (8) |
C25—C26—H26 | 117.8 | C25A—C26A—H26A | 118.0 |
C21—C26—H26 | 117.8 | C21A—C26A—H26A | 118.0 |
C32—C31—C36 | 117.0 (8) | C32A—C31A—C36A | 116.1 (6) |
C32—C31—B2 | 120.6 (7) | C32A—C31A—B2A | 123.2 (6) |
C36—C31—B2 | 122.3 (7) | C36A—C31A—B2A | 120.7 (7) |
C31—C32—C33 | 121.0 (7) | C31A—C32A—C33A | 122.1 (6) |
C31—C32—S2 | 124.9 (6) | C31A—C32A—S2A | 123.5 (5) |
C33—C32—S2 | 114.1 (5) | C33A—C32A—S2A | 114.4 (5) |
C34—C33—C32 | 120.3 (8) | C34A—C33A—C32A | 119.1 (7) |
C34—C33—H33 | 119.9 | C34A—C33A—H33A | 120.4 |
C32—C33—H33 | 119.9 | C32A—C33A—H33A | 120.4 |
C35—C34—C33 | 120.9 (9) | C33A—C34A—C35A | 120.8 (7) |
C35—C34—H34 | 119.5 | C33A—C34A—H34A | 119.6 |
C33—C34—H34 | 119.5 | C35A—C34A—H34A | 119.6 |
C34—C35—C36 | 119.5 (8) | C36A—C35A—C34A | 119.4 (7) |
C34—C35—H35 | 120.3 | C36A—C35A—H35A | 120.3 |
C36—C35—H35 | 120.3 | C34A—C35A—H35A | 120.3 |
C35—C36—C31 | 121.2 (8) | C35A—C36A—C31A | 122.5 (7) |
C35—C36—H36 | 119.4 | C35A—C36A—H36A | 118.8 |
C31—C36—H36 | 119.4 | C31A—C36A—H36A | 118.8 |
O1—B1—C1—C2 | −175.6 (7) | B1A—O1A—B2A—C21A | 97.4 (18) |
C11—B1—C1—C2 | 2.9 (11) | B1A—O1A—B2A—C31A | −83.6 (19) |
O1—B1—C1—C6 | 6.4 (12) | O1A—B1A—C1A—C2A | −176.8 (6) |
C11—B1—C1—C6 | −175.2 (7) | C11A—B1A—C1A—C2A | 2.5 (10) |
C6—C1—C2—C3 | −1.7 (10) | O1A—B1A—C1A—C6A | 1.6 (11) |
B1—C1—C2—C3 | −179.8 (7) | C11A—B1A—C1A—C6A | −179.1 (7) |
C6—C1—C2—S1 | 179.7 (6) | C6A—C1A—C2A—C3A | −1.5 (11) |
B1—C1—C2—S1 | 1.6 (10) | B1A—C1A—C2A—C3A | 176.9 (8) |
C12—S1—C2—C1 | −5.4 (7) | C6A—C1A—C2A—S1A | −179.2 (6) |
C12—S1—C2—C3 | 176.0 (5) | B1A—C1A—C2A—S1A | −0.8 (10) |
C1—C2—C3—C4 | 0.5 (11) | C12A—S1A—C2A—C1A | −2.3 (7) |
S1—C2—C3—C4 | 179.3 (6) | C12A—S1A—C2A—C3A | 179.9 (7) |
C2—C3—C4—C5 | 0.5 (12) | C1A—C2A—C3A—C4A | 3.0 (14) |
C3—C4—C5—C6 | −0.3 (12) | S1A—C2A—C3A—C4A | −179.0 (8) |
C4—C5—C6—C1 | −0.9 (13) | C2A—C3A—C4A—C5A | −3.0 (16) |
C2—C1—C6—C5 | 1.9 (11) | C3A—C4A—C5A—C6A | 1.6 (16) |
B1—C1—C6—C5 | −179.9 (8) | C4A—C5A—C6A—C1A | −0.2 (14) |
O1—B1—C11—C12 | 176.1 (7) | C2A—C1A—C6A—C5A | 0.1 (11) |
C1—B1—C11—C12 | −2.4 (11) | B1A—C1A—C6A—C5A | −178.3 (8) |
O1—B1—C11—C16 | −4.3 (12) | O1A—B1A—C11A—C12A | 178.9 (6) |
C1—B1—C11—C16 | 177.3 (8) | C1A—B1A—C11A—C12A | −0.5 (10) |
C16—C11—C12—C13 | −0.2 (10) | O1A—B1A—C11A—C16A | −2.0 (11) |
B1—C11—C12—C13 | 179.4 (7) | C1A—B1A—C11A—C16A | 178.7 (7) |
C16—C11—C12—S1 | 177.8 (6) | C16A—C11A—C12A—C13A | −0.3 (11) |
B1—C11—C12—S1 | −2.5 (10) | B1A—C11A—C12A—C13A | 178.9 (8) |
C2—S1—C12—C11 | 5.8 (7) | C16A—C11A—C12A—S1A | 177.6 (6) |
C2—S1—C12—C13 | −176.1 (6) | B1A—C11A—C12A—S1A | −3.2 (10) |
C11—C12—C13—C14 | 0.3 (12) | C2A—S1A—C12A—C11A | 4.3 (7) |
S1—C12—C13—C14 | −177.9 (7) | C2A—S1A—C12A—C13A | −177.6 (7) |
C12—C13—C14—C15 | −2.2 (13) | C11A—C12A—C13A—C14A | 1.6 (16) |
C13—C14—C15—C16 | 4.0 (14) | S1A—C12A—C13A—C14A | −176.5 (11) |
C14—C15—C16—C11 | −3.9 (14) | C12A—C13A—C14A—C15A | −1 (2) |
C12—C11—C16—C15 | 2.0 (12) | C13A—C14A—C15A—C16A | −2 (2) |
B1—C11—C16—C15 | −177.6 (8) | C14A—C15A—C16A—C11A | 2.9 (17) |
O1—B2—C21—C22 | −178.3 (7) | C12A—C11A—C16A—C15A | −1.8 (12) |
C31—B2—C21—C22 | 0.9 (11) | B1A—C11A—C16A—C15A | 178.9 (9) |
O1—B2—C21—C26 | 1.5 (12) | O1A—B2A—C21A—C22A | 177.1 (6) |
C31—B2—C21—C26 | −179.4 (7) | C31A—B2A—C21A—C22A | −2.0 (10) |
C26—C21—C22—C23 | −1.0 (10) | O1A—B2A—C21A—C26A | −2.4 (11) |
B2—C21—C22—C23 | 178.8 (8) | C31A—B2A—C21A—C26A | 178.5 (7) |
C26—C21—C22—S2 | −179.2 (6) | C26A—C21A—C22A—C23A | 1.1 (10) |
B2—C21—C22—S2 | 0.6 (10) | B2A—C21A—C22A—C23A | −178.4 (7) |
C32—S2—C22—C21 | −1.8 (7) | C26A—C21A—C22A—S2A | −177.9 (6) |
C32—S2—C22—C23 | 179.9 (6) | B2A—C21A—C22A—S2A | 2.6 (9) |
C21—C22—C23—C24 | 1.7 (12) | C32A—S2A—C22A—C21A | −2.6 (7) |
S2—C22—C23—C24 | −179.9 (7) | C32A—S2A—C22A—C23A | 178.4 (5) |
C22—C23—C24—C25 | −0.2 (14) | C21A—C22A—C23A—C24A | −0.3 (11) |
C23—C24—C25—C26 | −2.0 (15) | S2A—C22A—C23A—C24A | 178.8 (6) |
C24—C25—C26—C21 | 2.9 (15) | C22A—C23A—C24A—C25A | −0.9 (12) |
C22—C21—C26—C25 | −1.4 (13) | C23A—C24A—C25A—C26A | 1.2 (12) |
B2—C21—C26—C25 | 178.8 (9) | C24A—C25A—C26A—C21A | −0.4 (12) |
O1—B2—C31—C32 | 178.5 (6) | C22A—C21A—C26A—C25A | −0.8 (11) |
C21—B2—C31—C32 | −0.7 (10) | B2A—C21A—C26A—C25A | 178.7 (8) |
O1—B2—C31—C36 | −5.0 (11) | O1A—B2A—C31A—C32A | −177.2 (6) |
C21—B2—C31—C36 | 175.8 (7) | C21A—B2A—C31A—C32A | 1.8 (10) |
C36—C31—C32—C33 | 1.6 (9) | O1A—B2A—C31A—C36A | 1.8 (11) |
B2—C31—C32—C33 | 178.3 (7) | C21A—B2A—C31A—C36A | −179.2 (7) |
C36—C31—C32—S2 | −177.5 (6) | C36A—C31A—C32A—C33A | 1.0 (10) |
B2—C31—C32—S2 | −0.9 (9) | B2A—C31A—C32A—C33A | −180.0 (7) |
C22—S2—C32—C31 | 1.9 (6) | C36A—C31A—C32A—S2A | 178.7 (5) |
C22—S2—C32—C33 | −177.2 (6) | B2A—C31A—C32A—S2A | −2.2 (9) |
C31—C32—C33—C34 | 0.5 (11) | C22A—S2A—C32A—C31A | 2.3 (6) |
S2—C32—C33—C34 | 179.7 (7) | C22A—S2A—C32A—C33A | −179.8 (5) |
C32—C33—C34—C35 | −1.2 (13) | C31A—C32A—C33A—C34A | −0.9 (10) |
C33—C34—C35—C36 | −0.2 (13) | S2A—C32A—C33A—C34A | −178.8 (6) |
C34—C35—C36—C31 | 2.4 (13) | C32A—C33A—C34A—C35A | 1.2 (11) |
C32—C31—C36—C35 | −3.1 (11) | C33A—C34A—C35A—C36A | −1.6 (12) |
B2—C31—C36—C35 | −179.7 (8) | C34A—C35A—C36A—C31A | 1.8 (12) |
B2A—O1A—B1A—C11A | 171.1 (16) | C32A—C31A—C36A—C35A | −1.4 (11) |
B2A—O1A—B1A—C1A | −10 (2) | B2A—C31A—C36A—C35A | 179.5 (7) |
B—C | C—B—C | S—C | C—S—C | |
LIPFAS | 1.533 | 119.6 | 1.745 | 105.9 |
LIPFIW | 1.546 | 119.4 | 1.745 | 106.5 |
QONKAG | 1.534 | 119.6 | 1.740 | 106.2 |
(I) | 1.539 | 121.8 | 1.758 | 106.4 |
(II) | 1.548 | 120.2 | 1.746 | 106.3 |
Mean values of bond lengths [Å] and angles [°] in I and II and three structures (REFCODES given) from the CSD. |
-21- | -a- | -c- | -n- | |
N | 54 | 2011 | 1973 | 1994 |
N(I>3σ(I)) | 0 | 1185 | 1270 | 1219 |
mean intensity | 0.3 | 2.8 | 5.6 | 5.6 |
mean I/σ(I) | 1.0 | 7.4 | 11.6 | 11.5 |
N: number of reflection per group; N[I>3σ(I)]: number of reflections with I greater than 3σ(I). |
-21- | -a- | -c- | -n- | |
N | 14 | 1687 | 1697 | 1694 |
N(I>3σ(I)) | 0 | 330 | 103 | 350 |
mean intensity | 0.3 | 5.0 | 0.7 | 5.1 |
mean I/σ(I) | 0.9 | 5.0 | 1.5 | 5.1 |
N: number of reflection per group; N[I>3σ(I)]: number of reflections with I greater than 3σ(I). |
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