# 1,4,9,12-Tetramethoxy-14-octyl-5,8-dihydrodiindolo[3,2-b;2',3'-h]carbazole with an unknown solvent

N. Wrobel, Bernhard Witulski, D. Schollmeyer, H. Detert

► To cite this version:

N. Wrobel, Bernhard Witulski, D. Schollmeyer, H. Detert. 1,4,9,12-Tetramethoxy-14-octyl-5,8-dihydrodiindolo[3,2-b;2',3'-h]carbazole with an unknown solvent. IUCrData, 2017, 2 (Part 3), pp.x170462. 10.1107/S241431461700462X. hal-01844347

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# 1,4,9,12-Tetramethoxy-14-octyl-5,8-dihydrodiindolo[3,2-b;2',3'-h]carbazole with an unknown solvent

N. Wrobel, Bernhard Witulski, D. Schollmeyer, H. Detert

► To cite this version:

N. Wrobel, Bernhard Witulski, D. Schollmeyer, H. Detert. 1,4,9,12-Tetramethoxy-14-octyl-5,8-dihydrodiindolo[3,2-b;2',3'-h]carbazole with an unknown solvent. IUCrData, 2017, 2 (Part 3), pp.x170462. 10.1107/S241431461700462X. hal-01844347

HAL Id: hal-01844347

https://normandie-univ.hal.science/hal-01844347v1

Submitted on 22 May 2024

HAL is a multi-disciplinary open access
archive for the deposit and dissemination of sci-
entific research documents, whether they are pub-
lished or not. The documents may come from
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abroad, or from public or private research centers.

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émanant des établissements d'enseignement et de
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<figure><img src="image_3.png" /></figure>

IUCrData

ISSN 2414-3146

# 1,4,9,12-Tetramethoxy-14-octyl-5,8-dihydro-diindolo[3,2-*b;2',3'-*h]carbazole with an unknown solvent

Norma Wrobel,ª Bernhard Witulski,ᵇ Dieter Schollmeyerª and Heiner Detertª*

The title compound, 2C₃₆H₃₉N₃O₄·H₂O, is a linear *π*-conjugated ladder oligomer with an alkyl chain on the central nitrogen atom. This diindolocarbazole, prepared *via* a twofold Cadogan reaction, adopts a slightly convex shape, *anti* to the disordered octyl group. The unit cell contains nine molecules of the title compound and half a water molecule per main molecule. The water molecule forms hydrogen bridges, connecting the carbazole-NH and methoxy groups of different molecules. The crystal contains solvent molecules which are located in a channel parallel to the *c* axis. It was not possible to determine the position and nature of the solvent (a mixture of choroform, *n*-pentane and DMSO). The SQUEEZE [Spek (2015). *Acta Cryst.* **C71**, 9–18] option of *PLATON* was used to model the missing electron density. The given chemical formula and other crystal data do not take into account these solvent molecules.

Received 22 March 2017

Accepted 23 March 2017

Edited by M. Bolte, Goethe-Universität Frankfurt, Germany

Keywords: crystal structure; π-conjugated ladder oligomer; diindolocarbazole; hydrogen bonding.

CCDC reference: 1539831

Structural data: full structural data are available from iucrdata.iucr.org

3D view

<figure><img src="image_4.png" /></figure>

Chemical scheme

<figure><img src="image_5.png" /></figure>

## Structure description

Indolocarbazoles are currently investigated as materials for optical (Nemkovich *et al.*, 2009) and electronic applications (Wakim *et al.*, 2004; Zheng *et al.*, 2015). Among the different synthetic routes (Vlasselaer & Dehaen, 2016), the twofold Cadogan reaction (Cadogan *et al.*, 1965) is a very successful route to indolocarbazoles (Kistenmacher & Müllen, 1992; Wrobel *et al.*, 2013) and is also suitable for the preparation of higher oligomers (Srour *et al.*, 2016). In a continuation of our studies on indolo-annulated heterocycles (Dassonneville *et al.*, 2011; Nissen & Detert, 2011; Letessier & Detert, 2013), we present here the first X-ray structure of a linear diindolocarbazole (Fig. 1).

<footnote>ªUniversity Mainz, Duesbergweg 10-14, 55099 Mainz, Germany, and ᵇLaboratoire de Chimie Moléculaire et Thio-organique, UMR 6507, ENSICAEN, 6 Boulevard Maréchal Juin, 14050 Caen, France. *Correspondence e-mail: detert@uni-mainz.de</footnote>
<figure><img src="image_3.png" /></figure>

IUCrData

<figure><img src="image_4.png" /></figure>

IUCrData

ISSN 2414-3146

# 1,4,9,12-Tetramethoxy-14-octyl-5,8-dihydro-diindolo[3,2-*b;2',3'-*h]carbazole with an unknown solvent

Norma Wrobel,ª Bernhard Witulski,ᵇ Dieter Schollmeyerª and Heiner Detertª*

The title compound, 2C₃₆H₃₉N₃O₄·H₂O, is a linear *π*-conjugated ladder oligomer with an alkyl chain on the central nitrogen atom. This diindolocarbazole, prepared *via* a twofold Cadogan reaction, adopts a slightly convex shape, *anti* to the disordered octyl group. The unit cell contains nine molecules of the title compound and half a water molecule per main molecule. The water molecule forms hydrogen bridges, connecting the carbazole-NH and methoxy groups of different molecules. The crystal contains solvent molecules which are located in a channel parallel to the *c* axis. It was not possible to determine the position and nature of the solvent (a mixture of choroform, *n*-pentane and DMSO). The SQUEEZE [Spek (2015). *Acta Cryst.* **C71**, 9–18] option of *PLATON* was used to model the missing electron density. The given chemical formula and other crystal data do not take into account these solvent molecules.

Received 22 March 2017

Accepted 23 March 2017

Edited by M. Bolte, Goethe-Universität Frankfurt, Germany

Keywords: crystal structure; π-conjugated ladder oligomer; diindolocarbazole; hydrogen bonding.

CCDC reference: 1539831

Structural data: full structural data are available from iucrdata.iucr.org

3D view

<figure><img src="image_5.png" /></figure>

Chemical scheme

<figure><img src="image_6.png" /></figure>

## Structure description

Indolocarbazoles are currently investigated as materials for optical (Nemkovich *et al.*, 2009) and electronic applications (Wakim *et al.*, 2004; Zheng *et al.*, 2015). Among the different synthetic routes (Vlasselaer & Dehaen, 2016), the twofold Cadogan reaction (Cadogan *et al.*, 1965) is a very successful route to indolocarbazoles (Kistenmacher & Müllen, 1992; Wrobel *et al.*, 2013) and is also suitable for the preparation of higher oligomers (Srour *et al.*, 2016). In a continuation of our studies on indolo-annulated heterocycles (Dassonneville *et al.*, 2011; Nissen & Detert, 2011; Letessier & Detert, 2013), we present here the first X-ray structure of a linear diindolocarbazole (Fig. 1).

<footnote>ªUniversity Mainz, Duesbergweg 10-14, 55099 Mainz, Germany, and ᵇLaboratoire de Chimie Moléculaire et Thio-organique, UMR 6507, ENSICAEN, 6 Boulevard Maréchal Juin, 14050 Caen, France. *Correspondence e-mail: detert@uni-mainz.de</footnote>
<figure><img src="image_6.png" /><figcaption>Figure 1</figcaption></figure>

The crystal structure of the title compound, with the atom labelling and displacement ellipsoids drawn at the 50% probability level. Only the major occupancy sites of the disordered atoms are shown.

The unit cell contains nine molecules of the title compound and half a water molecule per title molecule. The water forms hydrogen bridges, connecting the carbazole-NH and methoxy groups of three molecules (Table 1, Fig. 2). The π-conjugated segment is slightly convex, with the alkyl chain on top. Two nearly planar carbazole units [maximum deviations of 0.074 (4) Å for C9 from the mean plane through N11/C2–C10/C12–C14 and 0.017 (3) Å for C27 of the mean plane through N18/C15–C17/C19–C27) enclose an angle of 8.17 (7)°, anti to the alkyl chain. Two modes of disorder are present in the octyl chain: the terminal methyl group adopts an anti and a gauche conformation (occupancy ratio 0.70:0.30), with torsion angles of 172.8 (6)° (anti, C312–C33–C34–C35) and –60.1 (12)° (gauche, C35A–C34–C33–C32). Similarly, the disorder at C29 (0.85:0.15 occupancy ratio anti/gauche) is characterized by torsion angles of –176.3 (3)° for C28–C28–C29–C31 and –121.9 (13)° for C28–C29A–C30–C23.

<figure><img src="image_7.png" /><figcaption>Figure 2</figcaption></figure>

A partial packing diagram, showing the hydrogen-bonding network. View along the *c* axis. Most of the H atoms omitted for clarity. Symmetry-equivalent molecules are drawn with different colours.

<caption>Table 1</caption>

Hydrogen-bond geometry (Å, °).

<table><thead><tr><th>D–H···A</th><th>D–H</th><th>H···A</th><th>D···A</th><th>D–H···A</th></tr></thead><tbody><tr><td>N11–H11···O1W</td><td>0.88</td><td>2.03</td><td>2.879 (5)</td><td>162</td></tr><tr><td>N11–H11···O1W<sup>i</sup></td><td>0.88</td><td>2.45</td><td>3.238 (6)</td><td>149</td></tr><tr><td>N18–H18···O36<sup>i</sup></td><td>1.09</td><td>2.03</td><td>3.068 (3)</td><td>157</td></tr><tr><td>O1W–H1W···N11</td><td>0.84</td><td>2.43</td><td>2.879 (5)</td><td>114</td></tr><tr><td>O1W–H1W···O38</td><td>0.84</td><td>2.41</td><td>2.900 (6)</td><td>118</td></tr><tr><td>O1W–H2W···O38<sup>i</sup></td><td>0.75</td><td>2.48</td><td>3.181 (6)</td><td>158</td></tr></tbody></table>

Symmetry code: (i) *x* − *y*, *x*, −*z*.

## Synthesis and crystallization

200 mg of 9-octyl-2,7-bis(2,5-dimethoxyphenyl)-3,6-dinitro-9-*H*-carbazole was mixed with triethyl phosphite (4 ml) and heated for 30 min in a microwave oven (483 K, 300 W). The mixture was dissolved in ethyl acetate, hydrochloric acid (6 *M*, 30 ml) was added and stirred at 353 K for 3 h. The product was isolated by extraction with dichloromethane from an aqueous solution followed by column chromatography (SiO₂, petroleum ether:ethyl acetate 5:1). Yield 37 mg (20%), m.p. 392 K. Single crystals were obtained from a solution in DMSO and chloroform.

¹H NMR: (400 MHz, DMSO-δ₆): *d* = 11.16 (s, 2 H, N–H), 8.10 (s, 2 H, 6-H, 7-H), 6.89 (*d*, *J* = 8.5 Hz, 2 H, 3-H, 10-H), 6.55 (*d*, *J* = 8.7 Hz, 2 H, 2-H, 11-H), 4.45 (*t*, *J* = 6.9 Hz, 2 H, OCH₂), 4.03 (s, 6 H, 1-OCH₃, 12-OCH₃), 3.95 (s, 6 H, 4-OCH₃, 9-OCH₃), 1.91 (*m*, 2 H), 1.39–1.22 (*m*, 10 H), 0.78 (*t*, *J* = 7 Hz, 3 H, CH₃). ¹C NMR: (400 MHz, DMSO-δ₆): *d* = 149.9 (C-1, C-12), 139.9 (C-4, C-9), 136.9 (C-13a, C-14a), 133.9 (C-5a, C-7a), 131.8 (C-4a, C-8a), 121.9 (C-15a, C-12b), 121.5 (C-6a, C-6 b), 112.7 (C12a, C15b), 106.4 (C-3, C-10), 100.7 (C-6, C-7),

<caption>Table 2</caption>

Experimental details.

<table><tbody><tr><td colspan="2"><strong>Crystal data</strong></td></tr><tr><td>Chemical formula</td><td>2C<sub>36</sub>H<sub>39</sub>N<sub>3</sub>O<sub>4</sub>·H<sub>2</sub>O</td></tr><tr><td>M<sub>r</sub></td><td>1173.42</td></tr><tr><td>Crystal system, space group</td><td>Trigonal, <i>R</i>3:H</td></tr><tr><td>Temperature (K)</td><td>193</td></tr><tr><td><i>a</i>, <i>c</i> (Å)</td><td>26.3932 (5), 24.8270 (5)</td></tr><tr><td><i>V</i> (Å<sup>3</sup>)</td><td>14977.5 (6)</td></tr><tr><td><i>Z</i></td><td>9</td></tr><tr><td>Radiation type</td><td>Mo Kα</td></tr><tr><td>μ (mm<sup>−1</sup>)</td><td>0.08</td></tr><tr><td>Crystal size (mm)</td><td>0.27 × 0.17 × 0.14</td></tr><tr><td colspan="2"><strong>Data collection</strong></td></tr><tr><td>Diffractometer</td><td>Bruker SMART APEXII</td></tr><tr><td>No. of measured, independent and observed [<i>I</i> > 2σ(<i>I</i>)] reflections</td><td>131773, 7932, 2895</td></tr><tr><td><i>R</i><sub>int</sub></td><td>0.145</td></tr><tr><td colspan="2"><strong>Refinement</strong></td></tr><tr><td><i>R</i>[<i>F</i><sup>2</sup> > 2σ(<i>F</i><sup>2</sup>)], <i>wR</i>(<i>F</i><sup>2</sup>), <i>S</i></td><td>0.064, 0.222, 0.85</td></tr><tr><td>No. of reflections</td><td>7932</td></tr><tr><td>No. of parameters</td><td>429</td></tr><tr><td>No. of restraints</td><td>24</td></tr><tr><td>H-atom treatment</td><td>H-atom parameters constrained</td></tr><tr><td>Δρ<sub>max</sub>, Δρ<sub>min</sub> (e Å<sup>−3</sup>)</td><td>0.39, −0.24</td></tr></tbody></table>

Computer programs: SMART, APEX2 and SAINT (Bruker, 1997), SIR2004 (Altomare et al., 1999), SHELXL2016 (Sheldrick, 2015) and PLATON (Spek, 2009).
<figure><img src="image_7.png" /><figcaption>Figure 1</figcaption></figure>

The crystal structure of the title compound, with the atom labelling and displacement ellipsoids drawn at the 50% probability level. Only the major occupancy sites of the disordered atoms are shown.

The unit cell contains nine molecules of the title compound and half a water molecule per title molecule. The water forms hydrogen bridges, connecting the carbazole-NH and methoxy groups of three molecules (Table 1, Fig. 2). The π-conjugated segment is slightly convex, with the alkyl chain on top. Two nearly planar carbazole units [maximum deviations of 0.074 (4) Å for C9 from the mean plane through N11/C2–C10/C12–C14 and 0.017 (3) Å for C27 of the mean plane through N18/C15–C17/C19–C27) enclose an angle of 8.17 (7)°, anti to the alkyl chain. Two modes of disorder are present in the octyl chain: the terminal methyl group adopts an anti and a gauche conformation (occupancy ratio 0.70:0.30), with torsion angles of 172.8 (6)° (anti, C312–C33–C34–C35) and –60.1 (12)° (gauche, C35A–C34–C33–C32). Similarly, the disorder at C29 (0.85:0.15 occupancy ratio anti/gauche) is characterized by torsion angles of –176.3 (3)° for C28–C28–C29–C31 and –121.9 (13)° for C28–C29A–C30–C23.

<figure><img src="image_8.png" /><figcaption>Figure 2</figcaption></figure>

A partial packing diagram, showing the hydrogen-bonding network. View along the c axis. Most of the H atoms omitted for clarity. Symmetry-equivalent molecules are drawn with different colours.

<caption>Table 1</caption>

Hydrogen-bond geometry (Å, °).

<table><thead><tr><th>D–H···A</th><th>D–H</th><th>H···A</th><th>D···A</th><th>D–H···A</th></tr></thead><tbody><tr><td>N11–H11···O1W</td><td>0.88</td><td>2.03</td><td>2.879 (5)</td><td>162</td></tr><tr><td>N11–H11···O1W<sup>i</sup></td><td>0.88</td><td>2.45</td><td>3.238 (6)</td><td>149</td></tr><tr><td>N18–H18···O36<sup>i</sup></td><td>1.09</td><td>2.03</td><td>3.068 (3)</td><td>157</td></tr><tr><td>O1W–H1W···N11</td><td>0.84</td><td>2.43</td><td>2.879 (5)</td><td>114</td></tr><tr><td>O1W–H1W···O38</td><td>0.84</td><td>2.41</td><td>2.900 (6)</td><td>118</td></tr><tr><td>O1W–H2W···O38<sup>i</sup></td><td>0.75</td><td>2.48</td><td>3.181 (6)</td><td>158</td></tr></tbody></table>

Symmetry code: (i) x − y, x, −z.

## Synthesis and crystallization

200 mg of 9-octyl-2,7-bis(2,5-dimethoxyphenyl)-3,6-dinitro-9-*H*-carbazole was mixed with triethyl phosphite (4 ml) and heated for 30 min in a microwave oven (483 K, 300 W). The mixture was dissolved in ethyl acetate, hydrochloric acid (6 M, 30 ml) was added and stirred at 353 K for 3 h. The product was isolated by extraction with dichloromethane from an aqueous solution followed by column chromatography (SiO₂, petroleum ether:ethyl acetate 5:1). Yield 37 mg (20%), m.p. 392 K. Single crystals were obtained from a solution in DMSO and chloroform.

¹H NMR: (400 MHz, DMSO-δ₆): *d* = 11.16 (s, 2 H, N–H), 8.10 (s, 2 H, 6-H, 7-H), 6.89 (*d*, *J* = 8.5 Hz, 2 H, 3-H, 10-H), 6.55 (*d*, *J* = 8.7 Hz, 2 H, 2-H, 11-H), 4.45 (*t*, *J* = 6.9 Hz, 2 H, OCH₂), 4.03 (s, 6 H, 1-OCH₃, 12-OCH₃), 3.95 (s, 6 H, 4-OCH₃, 9-OCH₃), 1.91 (*m*, 2 H), 1.39–1.22 (*m*, 10 H), 0.78 (*t*, *J* = 7 Hz, 3 H, CH₃). ¹C NMR: (400 MHz, DMSO-δ₆): *d* = 149.9 (C-1, C-12), 139.9 (C-4, C-9), 136.9 (C-13a, C-14a), 133.9 (C-5a, C-7a), 131.8 (C-4a, C-8a), 121.9 (C-15a, C-12b), 121.5 (C-6a, C-6 b), 112.7 (C12a, C15b), 106.4 (C-3, C-10), 100.7 (C-6, C-7),

<caption>Table 2</caption>

Experimental details.

<table><tbody><tr><td colspan="2"><strong>Crystal data</strong></td></tr><tr><td>Chemical formula</td><td>2C<sub>36</sub>H<sub>39</sub>N<sub>3</sub>O<sub>4</sub>·H<sub>2</sub>O</td></tr><tr><td>M<sub>r</sub></td><td>1173.42</td></tr><tr><td>Crystal system, space group</td><td>Trigonal, <i>R</i>3: <i>H</i></td></tr><tr><td>Temperature (K)</td><td>193</td></tr><tr><td>a, c (Å)</td><td>26.3932 (5), 24.8270 (5)</td></tr><tr><td>V (Å<sup>3</sup>)</td><td>14977.5 (6)</td></tr><tr><td>Z</td><td>9</td></tr><tr><td>Radiation type</td><td>Mo Kα</td></tr><tr><td>μ (mm<sup>−1</sup>)</td><td>0.08</td></tr><tr><td>Crystal size (mm)</td><td>0.27 × 0.17 × 0.14</td></tr><tr><td colspan="2"><strong>Data collection</strong></td></tr><tr><td>Diffractometer</td><td>Bruker SMART APEXII</td></tr><tr><td>No. of measured, independent and observed [<i>I</i> > 2σ(<i>I</i>)] reflections</td><td>131773, 7932, 2895</td></tr><tr><td><i>R</i><sub>int</sub></td><td>0.145</td></tr><tr><td colspan="2"><strong>Refinement</strong></td></tr><tr><td><i>R</i>[<i>F</i><sup>2</sup> > 2σ(<i>F</i><sup>2</sup>)], <i>wR</i>(<i>F</i><sup>2</sup>), <i>S</i></td><td>0.064, 0.222, 0.85</td></tr><tr><td>No. of reflections</td><td>7932</td></tr><tr><td>No. of parameters</td><td>429</td></tr><tr><td>No. of restraints</td><td>24</td></tr><tr><td>H-atom treatment</td><td>H-atom parameters constrained</td></tr><tr><td>Δρ<sub>max</sub>, Δρ<sub>min</sub> (e Å<sup>−3</sup>)</td><td>0.39, −0.24</td></tr></tbody></table>

Computer programs: SMART, APEX2 and SAINT (Bruker, 1997), SIR2004 (Altomare et al., 1999), SHELXL2016 (Sheldrick, 2015) and PLATON (Spek, 2009).
97.9 (C-2, C-11), 55.7 (4-OCH<sub>3</sub>, 9-OCH<sub>3</sub>), 55.5 (1-OCH<sub>3</sub>, 12-OCH<sub>3</sub>), 42.4 (OCH<sub>2</sub>), 31.2, 28.6 (2 C), 27.8, 26.5, 22.0, 13.9 (CH<sub>3</sub>); IR (ATR): 3424, 3064, 2992, 2925, 2850, 1624, 1597, 1515, 1460, 1420, 1378, 1346, 1305, 1280, 1252, 1223, 1161, 1108, 1089, 1016, 970, 844 cm<sup>-1</sup>; MS: (FD): 578 (M<sup>+*</sup>), HR-ESI: 578.3019, calculated for C<sub>36</sub>H<sub>40</sub>N<sub>3</sub>O<sub>4</sub><sup>+</sup>: 578.3011

## Refinement

Crystal data, data collection and structure refinement details are summarized in Table 2. Two modes of disorder are present in the octyl chain: the terminal methyl group (occupancy ratio 0.70:0.30) and atom C29 (occupancy ratio 0.85:0.15). The s.o.f. for the disordered carbon atoms were kept fixed, while the anisotropic thermal parameters were refined using the ISOR instruction. The water molecule was refined with an s.o.f of 0.5. The crystal contains solvent molecules which are located in a channel parallel to the *c* axis. It was not possible to determine the position and nature of the solvent (mixture of choroform, *n*-pentan and DMSO). The SQUEEZE (Spek, 2015) option of PLATON (Spek, 2009) was used to model the missing electron density.

## References

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Bruker (1997). SMART, APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.

Cadogan, J. I. G., Cameron-Wood, M., Mackie, R. K. & Searle, R. J. G. (1965). *J. Chem. Soc.* pp. 4831–4837.

Dassonneville, B., Witulski, B. & Detert, H. (2011). *Eur. J. Org. Chem.* pp. 2836–2844.

Kistenmacher, A. & Müllen, K. (1992). *J. Heterocycl. Chem.* **29**, 1237–1239.

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Nemkovich, N. A., Kruchenok, Yu. V., Sobchuk, A. N., Detert, H., Wrobel, N. & Chernyavskii, E. A. (2009). *Opt. Spectrosc.* **107**, 275–281.

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Srour, H., Doan, T.-H., Silva, E. D., Whitby, R. J. & Witulski, B. (2016). *J. Mater. Chem. C.* **4**, 6270–6279.

Vlasselaer, M. & Dehaen, W. (2016). *Molecules*, **21**, 7851–785.

Wakim, S., Bouchard, J., Simard, M., Drolet, N., Tao, Y. & Leclerc, M. (2004). *Chem. Mater.* **16**, 4386–4388.

Wrobel, N., Witulski, B., Schollmeyer, D. & Detert, H. (2013). *Acta Cryst.* **E69**, o255.

Zheng, Y.-Q., Potscavage, W. J. Jr, Zhang, J.-H., Wei, B. & Huang, R.-J. (2015). *Chin. Phys. B24*, 027801–027801/4
97.9 (C-2, C-11), 55.7 (4-OCH<sub>3</sub>, 9-OCH<sub>3</sub>), 55.5 (1-OCH<sub>3</sub>, 12-OCH<sub>3</sub>), 42.4 (OCH<sub>2</sub>), 31.2, 28.6 (2 C), 27.8, 26.5, 22.0, 13.9 (CH<sub>3</sub>); IR (ATR): 3424, 3064, 2992, 2925, 2850, 1624, 1597, 1515, 1460, 1420, 1378, 1346, 1305, 1280, 1252, 1223, 1161, 1108, 1089, 1016, 970, 844 cm<sup>-1</sup>; MS: (FD): 578 (M<sup>+*</sup>), HR-ESI: 578.3019, calculated for C<sub>36</sub>H<sub>40</sub>N<sub>3</sub>O<sub>4</sub><sup>+</sup>: 578.3011

## Refinement

Crystal data, data collection and structure refinement details are summarized in Table 2. Two modes of disorder are present in the octyl chain: the terminal methyl group (occupancy ratio 0.70:0.30) and atom C29 (occupancy ratio 0.85:0.15). The s.o.f. for the disordered carbon atoms were kept fixed, while the anisotropic thermal parameters were refined using the ISOR instruction. The water molecule was refined with an s.o.f of 0.5. The crystal contains solvent molecules which are located in a channel parallel to the *c* axis. It was not possible to determine the position and nature of the solvent (mixture of choroform, *n*-pentan and DMSO). The SQUEEZE (Spek, 2015) option of PLATON (Spek, 2009) was used to model the missing electron density.

## References

Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). *J. Appl. Cryst.* **32**, 115–119.

Bruker (1997). SMART, APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.

Cadogan, J. I. G., Cameron-Wood, M., Mackie, R. K. & Searle, R. J. G. (1965). *J. Chem. Soc.* pp. 4831–4837.

Dassonneville, B., Witulski, B. & Detert, H. (2011). *Eur. J. Org. Chem.* pp. 2836–2844.

Kistenmacher, A. & Müllen, K. (1992). *J. Heterocycl. Chem.* **29**, 1237–1239.

Letessier, J. & Detert, H. (2013). *Synthesis*, **44**, 290–296.

Nemkovich, N. A., Kruchenok, Yu. V., Sobchuk, A. N., Detert, H., Wrobel, N. & Chernyavskii, E. A. (2009). *Opt. Spectrosc.* **107**, 275–281.

Nissen, F. & Detert, H. (2011). *Eur. J. Org. Chem.* pp. 2845–2853.

Sheldrick, G. M. (2015). *Acta Cryst.* **C71**, 3–8.

Spek, A. L. (2009). *Acta Cryst.* **D65**, 148–155.

Spek, A. L. (2015). *Acta Cryst.* **C71**, 9–18.

Srour, H., Doan, T.-H., Silva, E. D., Whitby, R. J. & Witulski, B. (2016). *J. Mater. Chem. C.* **4**, 6270–6279.

Vlasselaer, M. & Dehaen, W. (2016). *Molecules*, **21**, 7851–785.

Wakim, S., Bouchard, J., Simard, M., Drolet, N., Tao, Y. & Leclerc, M. (2004). *Chem. Mater.* **16**, 4386–4388.

Wrobel, N., Witulski, B., Schollmeyer, D. & Detert, H. (2013). *Acta Cryst.* **E69**, o255.

Zheng, Y.-Q., Potscavage, W. J. Jr, Zhang, J.-H., Wei, B. & Huang, R.-J. (2015). *Chin. Phys. B24*, 027801–027801/4
full crystallographic data

IUCrData (2017). **2**, x170462 [https://doi.org/10.1107/S241431461700462X]

1,4,9,12-Tetramethoxy-14-octyl-5,8-dihydrodiindolo[3,2-b;3',3'-h]carbazole
with an unknown solvent

Norma Wrobel, Bernhard Witulski, Dieter Schollmeyer and Heiner Detert

1,4,9,12-Tetramethoxy-14-octyl-5,8-dihydrodiindolo[3,2-b;3',3'-h]carbazole

Crystal data

2C₃₆H₃₉N₃O₄·H₂O

M_r = 1173.42

Trigonal, R3̄:H

a = 26.3932 (5) Å

c = 24.8270 (5) Å

V = 14977.5 (6) Å³

Z = 9

F(000) = 5634

D_x = 1.171 Mg m⁻³

Mo Kα radiation, λ = 0.71073 Å

Cell parameters from 8684 reflections

θ = 2.4–19.1°

μ = 0.08 mm⁻¹

T = 193 K

Block, colourless

0.27 × 0.17 × 0.14 mm

Data collection

Bruker SMART APEXII
diffractometer

Radiation source: sealed tube

CCD scan

131773 measured reflections

7932 independent reflections

2895 reflections with *I* > 2σ(*I*)

R int = 0.145

θ max = 27.9°, θ min = 1.5°

h = -33→34

k = -34→33

l = -32→32

Refinement

Refinement on *F*²

Least-squares matrix: full

R[F² > 2σ(F²)] = 0.064

wR(F²) = 0.222

S = 0.85

7932 reflections

429 parameters

24 restraints

Hydrogen site location: mixed

H-atom parameters constrained

w = 1/[σ²(F_o²) + (0.1266P)²]

where P = (F_o² + 2F_c²)/3

(Δ/σ)max < 0.001

Δρ max = 0.39 e Å⁻³

Δρ min = -0.24 e Å⁻³

Special details

**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.** Hydrogen atoms attached to carbons were placed at calculated positions with C—H = 0.95 Å (aromatic) or 0.98–0.99 Å (sp³ C-atom). All H atoms were refined in the riding-model approximation with isotropic displacement parameters (set at 1.2–1.5 times of the *U*<sub>eq</sub> of the parent atom).
full crystallographic data

IUCrData (2017). **2**, x170462 [https://doi.org/10.1107/S241431461700462X]

1,4,9,12-Tetramethoxy-14-octyl-5,8-dihydrodiindolo[3,2-b;3',3'-h]carbazole
with an unknown solvent

Norma Wrobel, Bernhard Witulski, Dieter Schollmeyer and Heiner Detert

1,4,9,12-Tetramethoxy-14-octyl-5,8-dihydrodiindolo[3,2-b;3',3'-h]carbazole

Crystal data

2C₃₆H₃₉N₃O₄·H₂O

M_r = 1173.42

Trigonal, R3̄:H

a = 26.3932 (5) Å

c = 24.8270 (5) Å

V = 14977.5 (6) Å³

Z = 9

F(000) = 5634

D_x = 1.171 Mg m⁻³

Mo Kα radiation, λ = 0.71073 Å

Cell parameters from 8684 reflections

θ = 2.4–19.1°

μ = 0.08 mm⁻¹

T = 193 K

Block, colourless

0.27 × 0.17 × 0.14 mm

Data collection

Bruker SMART APEXII
diffractometer

Radiation source: sealed tube

CCD scan

131773 measured reflections

7932 independent reflections

2895 reflections with *I* > 2σ(*I*)

R int = 0.145

θ max = 27.9°, θ min = 1.5°

h = -33→34

k = -34→33

l = -32→32

Refinement

Refinement on *F*²

Least-squares matrix: full

R[F² > 2σ(F²)] = 0.064

wR(F²) = 0.222

S = 0.85

7932 reflections

429 parameters

24 restraints

Hydrogen site location: mixed

H-atom parameters constrained

w = 1/[σ²(F_o²) + (0.1266P)²]

where P = (F_o² + 2F_c²)/3

(Δ/σ)max < 0.001

Δρ max = 0.39 e Å⁻³

Δρ min = -0.24 e Å⁻³

Special details

**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.** Hydrogen atoms attached to carbons were placed at calculated positions with C—H = 0.95 Å (aromatic) or 0.98–0.99 Å (sp³ C-atom). All H atoms were refined in the riding-model approximation with isotropic displacement parameters (set at 1.2–1.5 times of the *U*<sub>eq</sub> of the parent atom).
<table><caption>Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²)</caption><thead><tr><th></th><th>x</th><th>y</th><th>z</th><th>U<sub>iso</sub>*/U<sub>eq</sub></th><th>Occ. (&lt;1)</th></tr></thead><tbody><tr><td>N1</td><td>0.39718 (9)</td><td>0.15387 (9)</td><td>-0.05021 (9)</td><td>0.0616 (6)</td><td></td></tr><tr><td>C2</td><td>0.33803 (11)</td><td>0.11326 (11)</td><td>-0.05643 (10)</td><td>0.0569 (7)</td><td></td></tr><tr><td>C3</td><td>0.31146 (11)</td><td>0.06711 (11)</td><td>-0.09279 (10)</td><td>0.0577 (7)</td><td></td></tr><tr><td>H3</td><td>0.333786</td><td>0.058309</td><td>-0.117113</td><td>0.069*</td><td></td></tr><tr><td>C4</td><td>0.25060 (11)</td><td>0.03444 (11)</td><td>-0.09185 (10)</td><td>0.0568 (7)</td><td></td></tr><tr><td>C5</td><td>0.20813 (12)</td><td>-0.01553 (12)</td><td>-0.12255 (11)</td><td>0.0663 (7)</td><td></td></tr><tr><td>C6</td><td>0.21232 (14)</td><td>-0.04878 (13)</td><td>-0.16476 (12)</td><td>0.0738 (8)</td><td></td></tr><tr><td>C7</td><td>0.16204 (16)</td><td>-0.09611 (16)</td><td>-0.18386 (14)</td><td>0.1020 (11)</td><td></td></tr><tr><td>H7</td><td>0.164166</td><td>-0.117596</td><td>-0.213625</td><td>0.122*</td><td></td></tr><tr><td>C8</td><td>0.10804 (16)</td><td>-0.11305 (17)</td><td>-0.16021 (14)</td><td>0.1040 (12)</td><td></td></tr><tr><td>H8</td><td>0.074218</td><td>-0.146831</td><td>-0.173361</td><td>0.125*</td><td></td></tr><tr><td>C9</td><td>0.10238 (14)</td><td>-0.08218 (15)</td><td>-0.11835 (13)</td><td>0.0875 (10)</td><td></td></tr><tr><td>C10</td><td>0.15277 (13)</td><td>-0.03232 (13)</td><td>-0.10074 (11)</td><td>0.0696 (8)</td><td></td></tr><tr><td>N11</td><td>0.15846 (9)</td><td>0.00550 (10)</td><td>-0.05968 (9)</td><td>0.0687 (6)</td><td></td></tr><tr><td>H11</td><td>0.129679</td><td>0.003742</td><td>-0.040337</td><td>0.082*</td><td></td></tr><tr><td>C12</td><td>0.21804 (11)</td><td>0.04723 (11)</td><td>-0.05408 (10)</td><td>0.0590 (7)</td><td></td></tr><tr><td>C13</td><td>0.24413 (12)</td><td>0.09410 (11)</td><td>-0.01950 (10)</td><td>0.0591 (7)</td><td></td></tr><tr><td>H13</td><td>0.221748</td><td>0.102997</td><td>0.004654</td><td>0.071*</td><td></td></tr><tr><td>C14</td><td>0.30485 (11)</td><td>0.12791 (11)</td><td>-0.02150 (9)</td><td>0.0554 (7)</td><td></td></tr><tr><td>C15</td><td>0.34586 (11)</td><td>0.18072 (11)</td><td>0.00642 (10)</td><td>0.0578 (7)</td><td></td></tr><tr><td>C16</td><td>0.33799 (12)</td><td>0.21639 (11)</td><td>0.04236 (10)</td><td>0.0596 (7)</td><td></td></tr><tr><td>H16</td><td>0.300219</td><td>0.207086</td><td>0.054655</td><td>0.072*</td><td></td></tr><tr><td>C17</td><td>0.38772 (13)</td><td>0.26599 (11)</td><td>0.05931 (10)</td><td>0.0610 (7)</td><td></td></tr><tr><td>N18</td><td>0.39149 (11)</td><td>0.30915 (9)</td><td>0.09462 (9)</td><td>0.0695 (6)</td><td></td></tr><tr><td>H18</td><td>0.351821</td><td>0.296759</td><td>0.117984</td><td>0.083*</td><td></td></tr><tr><td>C19</td><td>0.44947 (15)</td><td>0.35066 (12)</td><td>0.09997 (12)</td><td>0.0738 (8)</td><td></td></tr><tr><td>C20</td><td>0.47299 (18)</td><td>0.40164 (13)</td><td>0.13206 (14)</td><td>0.0839 (10)</td><td></td></tr><tr><td>C21</td><td>0.5324 (2)</td><td>0.43785 (14)</td><td>0.13098 (17)</td><td>0.1015 (12)</td><td></td></tr><tr><td>H21</td><td>0.549631</td><td>0.472860</td><td>0.151597</td><td>0.122*</td><td></td></tr><tr><td>C22</td><td>0.56788 (18)</td><td>0.42417 (15)</td><td>0.10023 (19)</td><td>0.1097 (14)</td><td></td></tr><tr><td>H22</td><td>0.608978</td><td>0.450052</td><td>0.101049</td><td>0.132*</td><td></td></tr><tr><td>C23</td><td>0.54594 (16)</td><td>0.37413 (14)</td><td>0.06817 (16)</td><td>0.0923 (11)</td><td></td></tr><tr><td>C24</td><td>0.48467 (14)</td><td>0.33606 (12)</td><td>0.06833 (13)</td><td>0.0750 (9)</td><td></td></tr><tr><td>C25</td><td>0.44519 (13)</td><td>0.28154 (11)</td><td>0.04191 (12)</td><td>0.0676 (8)</td><td></td></tr><tr><td>C26</td><td>0.45295 (12)</td><td>0.24538 (12)</td><td>0.00583 (12)</td><td>0.0678 (8)</td><td></td></tr><tr><td>H26</td><td>0.490808</td><td>0.254411</td><td>-0.005931</td><td>0.081*</td><td></td></tr><tr><td>C27</td><td>0.40278 (12)</td><td>0.19545 (11)</td><td>-0.01222 (11)</td><td>0.0611 (7)</td><td></td></tr><tr><td>C28</td><td>0.44510 (13)</td><td>0.14724 (14)</td><td>-0.06915 (13)</td><td>0.0830 (9)</td><td></td></tr><tr><td>H28A</td><td>0.479014</td><td>0.186180</td><td>-0.077441</td><td>0.100*</td><td>0.85</td></tr><tr><td>H28B</td><td>0.433502</td><td>0.123775</td><td>-0.102669</td><td>0.100*</td><td>0.85</td></tr><tr><td>H28C</td><td>0.448498</td><td>0.156016</td><td>-0.108184</td><td>0.100*</td><td>0.15</td></tr><tr><td>H28D</td><td>0.480695</td><td>0.179279</td><td>-0.052218</td><td>0.100*</td><td>0.15</td></tr><tr><td>C29</td><td>0.46330 (18)</td><td>0.11551 (18)</td><td>-0.0245 (2)</td><td>0.0924 (13)</td><td>0.85</td></tr><tr><td>H29A</td><td>0.501773</td><td>0.120371</td><td>-0.034567</td><td>0.111*</td><td>0.85</td></tr><tr><td>H29B</td><td>0.468401</td><td>0.135942</td><td>0.010268</td><td>0.111*</td><td>0.85</td></tr></tbody></table>
<table><caption>Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²)</caption><thead><tr><th></th><th>x</th><th>y</th><th>z</th><th>U<sub>iso</sub>*/U<sub>eq</sub></th><th>Occ. (&lt;1)</th></tr></thead><tbody><tr><td>N1</td><td>0.39718 (9)</td><td>0.15387 (9)</td><td>-0.05021 (9)</td><td>0.0616 (6)</td><td></td></tr><tr><td>C2</td><td>0.33803 (11)</td><td>0.11326 (11)</td><td>-0.05643 (10)</td><td>0.0569 (7)</td><td></td></tr><tr><td>C3</td><td>0.31146 (11)</td><td>0.06711 (11)</td><td>-0.09279 (10)</td><td>0.0577 (7)</td><td></td></tr><tr><td>H3</td><td>0.333786</td><td>0.058309</td><td>-0.117113</td><td>0.069*</td><td></td></tr><tr><td>C4</td><td>0.25060 (11)</td><td>0.03444 (11)</td><td>-0.09185 (10)</td><td>0.0568 (7)</td><td></td></tr><tr><td>C5</td><td>0.20813 (12)</td><td>-0.01553 (12)</td><td>-0.12255 (11)</td><td>0.0663 (7)</td><td></td></tr><tr><td>C6</td><td>0.21232 (14)</td><td>-0.04878 (13)</td><td>-0.16476 (12)</td><td>0.0738 (8)</td><td></td></tr><tr><td>C7</td><td>0.16204 (16)</td><td>-0.09611 (16)</td><td>-0.18386 (14)</td><td>0.1020 (11)</td><td></td></tr><tr><td>H7</td><td>0.164166</td><td>-0.117596</td><td>-0.213625</td><td>0.122*</td><td></td></tr><tr><td>C8</td><td>0.10804 (16)</td><td>-0.11305 (17)</td><td>-0.16021 (14)</td><td>0.1040 (12)</td><td></td></tr><tr><td>H8</td><td>0.074218</td><td>-0.146831</td><td>-0.173361</td><td>0.125*</td><td></td></tr><tr><td>C9</td><td>0.10238 (14)</td><td>-0.08218 (15)</td><td>-0.11835 (13)</td><td>0.0875 (10)</td><td></td></tr><tr><td>C10</td><td>0.15277 (13)</td><td>-0.03232 (13)</td><td>-0.10074 (11)</td><td>0.0696 (8)</td><td></td></tr><tr><td>N11</td><td>0.15846 (9)</td><td>0.00550 (10)</td><td>-0.05968 (9)</td><td>0.0687 (6)</td><td></td></tr><tr><td>H11</td><td>0.129679</td><td>0.003742</td><td>-0.040337</td><td>0.082*</td><td></td></tr><tr><td>C12</td><td>0.21804 (11)</td><td>0.04723 (11)</td><td>-0.05408 (10)</td><td>0.0590 (7)</td><td></td></tr><tr><td>C13</td><td>0.24413 (12)</td><td>0.09410 (11)</td><td>-0.01950 (10)</td><td>0.0591 (7)</td><td></td></tr><tr><td>H13</td><td>0.221748</td><td>0.102997</td><td>0.004654</td><td>0.071*</td><td></td></tr><tr><td>C14</td><td>0.30485 (11)</td><td>0.12791 (11)</td><td>-0.02150 (9)</td><td>0.0554 (7)</td><td></td></tr><tr><td>C15</td><td>0.34586 (11)</td><td>0.18072 (11)</td><td>0.00642 (10)</td><td>0.0578 (7)</td><td></td></tr><tr><td>C16</td><td>0.33799 (12)</td><td>0.21639 (11)</td><td>0.04236 (10)</td><td>0.0596 (7)</td><td></td></tr><tr><td>H16</td><td>0.300219</td><td>0.207086</td><td>0.054655</td><td>0.072*</td><td></td></tr><tr><td>C17</td><td>0.38772 (13)</td><td>0.26599 (11)</td><td>0.05931 (10)</td><td>0.0610 (7)</td><td></td></tr><tr><td>N18</td><td>0.39149 (11)</td><td>0.30915 (9)</td><td>0.09462 (9)</td><td>0.0695 (6)</td><td></td></tr><tr><td>H18</td><td>0.351821</td><td>0.296759</td><td>0.117984</td><td>0.083*</td><td></td></tr><tr><td>C19</td><td>0.44947 (15)</td><td>0.35066 (12)</td><td>0.09997 (12)</td><td>0.0738 (8)</td><td></td></tr><tr><td>C20</td><td>0.47299 (18)</td><td>0.40164 (13)</td><td>0.13206 (14)</td><td>0.0839 (10)</td><td></td></tr><tr><td>C21</td><td>0.5324 (2)</td><td>0.43785 (14)</td><td>0.13098 (17)</td><td>0.1015 (12)</td><td></td></tr><tr><td>H21</td><td>0.549631</td><td>0.472860</td><td>0.151597</td><td>0.122*</td><td></td></tr><tr><td>C22</td><td>0.56788 (18)</td><td>0.42417 (15)</td><td>0.10023 (19)</td><td>0.1097 (14)</td><td></td></tr><tr><td>H22</td><td>0.608978</td><td>0.450052</td><td>0.101049</td><td>0.132*</td><td></td></tr><tr><td>C23</td><td>0.54594 (16)</td><td>0.37413 (14)</td><td>0.06817 (16)</td><td>0.0923 (11)</td><td></td></tr><tr><td>C24</td><td>0.48467 (14)</td><td>0.33606 (12)</td><td>0.06833 (13)</td><td>0.0750 (9)</td><td></td></tr><tr><td>C25</td><td>0.44519 (13)</td><td>0.28154 (11)</td><td>0.04191 (12)</td><td>0.0676 (8)</td><td></td></tr><tr><td>C26</td><td>0.45295 (12)</td><td>0.24538 (12)</td><td>0.00583 (12)</td><td>0.0678 (8)</td><td></td></tr><tr><td>H26</td><td>0.490808</td><td>0.254411</td><td>-0.005931</td><td>0.081*</td><td></td></tr><tr><td>C27</td><td>0.40278 (12)</td><td>0.19545 (11)</td><td>-0.01222 (11)</td><td>0.0611 (7)</td><td></td></tr><tr><td>C28</td><td>0.44510 (13)</td><td>0.14724 (14)</td><td>-0.06915 (13)</td><td>0.0830 (9)</td><td></td></tr><tr><td>H28A</td><td>0.479014</td><td>0.186180</td><td>-0.077441</td><td>0.100*</td><td>0.85</td></tr><tr><td>H28B</td><td>0.433502</td><td>0.123775</td><td>-0.102669</td><td>0.100*</td><td>0.85</td></tr><tr><td>H28C</td><td>0.448498</td><td>0.156016</td><td>-0.108184</td><td>0.100*</td><td>0.15</td></tr><tr><td>H28D</td><td>0.480695</td><td>0.179279</td><td>-0.052218</td><td>0.100*</td><td>0.15</td></tr><tr><td>C29</td><td>0.46330 (18)</td><td>0.11551 (18)</td><td>-0.0245 (2)</td><td>0.0924 (13)</td><td>0.85</td></tr><tr><td>H29A</td><td>0.501773</td><td>0.120371</td><td>-0.034567</td><td>0.111*</td><td>0.85</td></tr><tr><td>H29B</td><td>0.468401</td><td>0.135942</td><td>0.010268</td><td>0.111*</td><td>0.85</td></tr></tbody></table>
<table>
  <tr>
    <td>C29A</td>
    <td>0.4496 (8)</td>
    <td>0.0993 (9)</td>
    <td>-0.0641 (8)</td>
    <td>0.058 (5)</td>
    <td>0.15</td>
  </tr>
  <tr>
    <td>H29C</td>
    <td>0.491994</td>
    <td>0.112866</td>
    <td>-0.064435</td>
    <td>0.070*</td>
    <td>0.15</td>
  </tr>
  <tr>
    <td>H29D</td>
    <td>0.433341</td>
    <td>0.076631</td>
    <td>-0.097653</td>
    <td>0.070*</td>
    <td>0.15</td>
  </tr>
  <tr>
    <td>C30</td>
    <td>0.42270 (17)</td>
    <td>0.05359 (18)</td>
    <td>-0.01624 (15)</td>
    <td>0.1057 (12)</td>
    <td></td>
  </tr>
  <tr>
    <td>H30A</td>
    <td>0.419618</td>
    <td>0.032706</td>
    <td>-0.050292</td>
    <td>0.127*</td>
    <td>0.85</td>
  </tr>
  <tr>
    <td>H30B</td>
    <td>0.383581</td>
    <td>0.048371</td>
    <td>-0.008451</td>
    <td>0.127*</td>
    <td>0.85</td>
  </tr>
  <tr>
    <td>H30C</td>
    <td>0.401214</td>
    <td>0.069270</td>
    <td>0.003999</td>
    <td>0.127*</td>
    <td>0.15</td>
  </tr>
  <tr>
    <td>H30D</td>
    <td>0.391820</td>
    <td>0.018897</td>
    <td>-0.035301</td>
    <td>0.127*</td>
    <td>0.15</td>
  </tr>
  <tr>
    <td>C31</td>
    <td>0.4386 (2)</td>
    <td>0.02484 (19)</td>
    <td>0.02872 (19)</td>
    <td>0.1261 (15)</td>
    <td></td>
  </tr>
  <tr>
    <td>H31A</td>
    <td>0.478014</td>
    <td>0.031055</td>
    <td>0.020650</td>
    <td>0.151*</td>
    <td></td>
  </tr>
  <tr>
    <td>H31B</td>
    <td>0.441973</td>
    <td>0.046529</td>
    <td>0.062317</td>
    <td>0.151*</td>
    <td></td>
  </tr>
  <tr>
    <td>C32</td>
    <td>0.4015 (2)</td>
    <td>-0.0360 (2)</td>
    <td>0.03997 (16)</td>
    <td>0.1324 (16)</td>
    <td></td>
  </tr>
  <tr>
    <td>H32A</td>
    <td>0.396167</td>
    <td>-0.057599</td>
    <td>0.005916</td>
    <td>0.159*</td>
    <td></td>
  </tr>
  <tr>
    <td>H32B</td>
    <td>0.362699</td>
    <td>-0.041886</td>
    <td>0.050309</td>
    <td>0.159*</td>
    <td></td>
  </tr>
  <tr>
    <td>C33</td>
    <td>0.4192 (2)</td>
    <td>-0.0638 (2)</td>
    <td>0.0815 (2)</td>
    <td>0.1427 (17)</td>
    <td></td>
  </tr>
  <tr>
    <td>H33A</td>
    <td>0.458966</td>
    <td>-0.055696</td>
    <td>0.071930</td>
    <td>0.171*</td>
    <td></td>
  </tr>
  <tr>
    <td>H33B</td>
    <td>0.422937</td>
    <td>-0.042822</td>
    <td>0.115696</td>
    <td>0.171*</td>
    <td></td>
  </tr>
  <tr>
    <td>C34</td>
    <td>0.3843 (4)</td>
    <td>-0.1264 (3)</td>
    <td>0.0933 (3)</td>
    <td>0.192 (3)</td>
    <td></td>
  </tr>
  <tr>
    <td>H34A</td>
    <td>0.346215</td>
    <td>-0.134099</td>
    <td>0.107849</td>
    <td>0.230*</td>
    <td>0.7</td>
  </tr>
  <tr>
    <td>H34B</td>
    <td>0.376296</td>
    <td>-0.147749</td>
    <td>0.058667</td>
    <td>0.230*</td>
    <td>0.7</td>
  </tr>
  <tr>
    <td>H34C</td>
    <td>0.383354</td>
    <td>-0.147994</td>
    <td>0.060296</td>
    <td>0.230*</td>
    <td>0.3</td>
  </tr>
  <tr>
    <td>H34D</td>
    <td>0.405145</td>
    <td>-0.135721</td>
    <td>0.121238</td>
    <td>0.230*</td>
    <td>0.3</td>
  </tr>
  <tr>
    <td>C35</td>
    <td>0.4083 (5)</td>
    <td>-0.1519 (4)</td>
    <td>0.1304 (3)</td>
    <td>0.202 (4)</td>
    <td>0.7</td>
  </tr>
  <tr>
    <td>H35A</td>
    <td>0.380554</td>
    <td>-0.193783</td>
    <td>0.134472</td>
    <td>0.304*</td>
    <td>0.7</td>
  </tr>
  <tr>
    <td>H35B</td>
    <td>0.445381</td>
    <td>-0.146321</td>
    <td>0.116116</td>
    <td>0.304*</td>
    <td>0.7</td>
  </tr>
  <tr>
    <td>H35C</td>
    <td>0.415159</td>
    <td>-0.132607</td>
    <td>0.165531</td>
    <td>0.304*</td>
    <td>0.7</td>
  </tr>
  <tr>
    <td>C35A</td>
    <td>0.3246 (8)</td>
    <td>-0.1491 (10)</td>
    <td>0.1112 (8)</td>
    <td>0.179 (7)</td>
    <td>0.3</td>
  </tr>
  <tr>
    <td>H35D</td>
    <td>0.306388</td>
    <td>-0.191287</td>
    <td>0.117537</td>
    <td>0.269*</td>
    <td>0.3</td>
  </tr>
  <tr>
    <td>H35E</td>
    <td>0.324431</td>
    <td>-0.129526</td>
    <td>0.144661</td>
    <td>0.269*</td>
    <td>0.3</td>
  </tr>
  <tr>
    <td>H35F</td>
    <td>0.302544</td>
    <td>-0.141854</td>
    <td>0.083450</td>
    <td>0.269*</td>
    <td>0.3</td>
  </tr>
  <tr>
    <td>O36</td>
    <td>0.26787 (9)</td>
    <td>-0.03024 (9)</td>
    <td>-0.18319 (8)</td>
    <td>0.0809 (6)</td>
    <td></td>
  </tr>
  <tr>
    <td>C37</td>
    <td>0.27329 (16)</td>
    <td>-0.06189 (16)</td>
    <td>-0.22806 (13)</td>
    <td>0.1004 (11)</td>
    <td></td>
  </tr>
  <tr>
    <td>H37A</td>
    <td>0.259234</td>
    <td>-0.102542</td>
    <td>-0.217425</td>
    <td>0.151*</td>
    <td></td>
  </tr>
  <tr>
    <td>H37B</td>
    <td>0.314429</td>
    <td>-0.043590</td>
    <td>-0.238912</td>
    <td>0.151*</td>
    <td></td>
  </tr>
  <tr>
    <td>H37C</td>
    <td>0.249893</td>
    <td>-0.061055</td>
    <td>-0.258331</td>
    <td>0.151*</td>
    <td></td>
  </tr>
  <tr>
    <td>O38</td>
    <td>0.05177 (9)</td>
    <td>-0.09506 (10)</td>
    <td>-0.09089 (9)</td>
    <td>0.0999 (7)</td>
    <td></td>
  </tr>
  <tr>
    <td>C39</td>
    <td>0.00197 (15)</td>
    <td>-0.15248 (16)</td>
    <td>-0.09840 (17)</td>
    <td>0.1205 (14)</td>
    <td></td>
  </tr>
  <tr>
    <td>H39A</td>
    <td>-0.012199</td>
    <td>-0.156443</td>
    <td>-0.135507</td>
    <td>0.181*</td>
    <td></td>
  </tr>
  <tr>
    <td>H39B</td>
    <td>-0.029162</td>
    <td>-0.158138</td>
    <td>-0.073385</td>
    <td>0.181*</td>
    <td></td>
  </tr>
  <tr>
    <td>H39C</td>
    <td>0.013321</td>
    <td>-0.182006</td>
    <td>-0.091425</td>
    <td>0.181*</td>
    <td></td>
  </tr>
  <tr>
    <td>O40</td>
    <td>0.43208 (12)</td>
    <td>0.40842 (9)</td>
    <td>0.15991 (9)</td>
    <td>0.1011 (8)</td>
    <td></td>
  </tr>
  <tr>
    <td>C41</td>
    <td>0.4547 (2)</td>
    <td>0.45374 (17)</td>
    <td>0.19893 (16)</td>
    <td>0.1433 (18)</td>
    <td></td>
  </tr>
  <tr>
    <td>H41A</td>
    <td>0.485908</td>
    <td>0.452607</td>
    <td>0.219340</td>
    <td>0.215*</td>
    <td></td>
  </tr>
  <tr>
    <td>H41B</td>
    <td>0.423350</td>
    <td>0.448265</td>
    <td>0.223561</td>
    <td>0.215*</td>
    <td></td>
  </tr>
  <tr>
    <td>H41C</td>
    <td>0.470514</td>
    <td>0.491679</td>
    <td>0.180841</td>
    <td>0.215*</td>
    <td></td>
  </tr>
  <tr>
    <td>O42</td>
    <td>0.57773 (10)</td>
    <td>0.35734 (9)</td>
    <td>0.03698 (13)</td>
    <td>0.1135 (9)</td>
    <td></td>
  </tr>
  <tr>
    <td>C43</td>
    <td>0.6389 (5)</td>
    <td>0.3968 (5)</td>
    <td>0.0414 (4)</td>
    <td>0.102 (3)</td>
    <td>0.57</td>
  </tr>
  <tr>
    <td>H43A</td>
    <td>0.646779</td>
    <td>0.437003</td>
    <td>0.036787</td>
    <td>0.153*</td>
    <td>0.57</td>
  </tr>
</table>
<table>
  <tr>
    <td>C29A</td>
    <td>0.4496 (8)</td>
    <td>0.0993 (9)</td>
    <td>-0.0641 (8)</td>
    <td>0.058 (5)</td>
    <td>0.15</td>
  </tr>
  <tr>
    <td>H29C</td>
    <td>0.491994</td>
    <td>0.112866</td>
    <td>-0.064435</td>
    <td>0.070*</td>
    <td>0.15</td>
  </tr>
  <tr>
    <td>H29D</td>
    <td>0.433341</td>
    <td>0.076631</td>
    <td>-0.097653</td>
    <td>0.070*</td>
    <td>0.15</td>
  </tr>
  <tr>
    <td>C30</td>
    <td>0.42270 (17)</td>
    <td>0.05359 (18)</td>
    <td>-0.01624 (15)</td>
    <td>0.1057 (12)</td>
    <td></td>
  </tr>
  <tr>
    <td>H30A</td>
    <td>0.419618</td>
    <td>0.032706</td>
    <td>-0.050292</td>
    <td>0.127*</td>
    <td>0.85</td>
  </tr>
  <tr>
    <td>H30B</td>
    <td>0.383581</td>
    <td>0.048371</td>
    <td>-0.008451</td>
    <td>0.127*</td>
    <td>0.85</td>
  </tr>
  <tr>
    <td>H30C</td>
    <td>0.401214</td>
    <td>0.069270</td>
    <td>0.003999</td>
    <td>0.127*</td>
    <td>0.15</td>
  </tr>
  <tr>
    <td>H30D</td>
    <td>0.391820</td>
    <td>0.018897</td>
    <td>-0.035301</td>
    <td>0.127*</td>
    <td>0.15</td>
  </tr>
  <tr>
    <td>C31</td>
    <td>0.4386 (2)</td>
    <td>0.02484 (19)</td>
    <td>0.02872 (19)</td>
    <td>0.1261 (15)</td>
    <td></td>
  </tr>
  <tr>
    <td>H31A</td>
    <td>0.478014</td>
    <td>0.031055</td>
    <td>0.020650</td>
    <td>0.151*</td>
    <td></td>
  </tr>
  <tr>
    <td>H31B</td>
    <td>0.441973</td>
    <td>0.046529</td>
    <td>0.062317</td>
    <td>0.151*</td>
    <td></td>
  </tr>
  <tr>
    <td>C32</td>
    <td>0.4015 (2)</td>
    <td>-0.0360 (2)</td>
    <td>0.03997 (16)</td>
    <td>0.1324 (16)</td>
    <td></td>
  </tr>
  <tr>
    <td>H32A</td>
    <td>0.396167</td>
    <td>-0.057599</td>
    <td>0.005916</td>
    <td>0.159*</td>
    <td></td>
  </tr>
  <tr>
    <td>H32B</td>
    <td>0.362699</td>
    <td>-0.041886</td>
    <td>0.050309</td>
    <td>0.159*</td>
    <td></td>
  </tr>
  <tr>
    <td>C33</td>
    <td>0.4192 (2)</td>
    <td>-0.0638 (2)</td>
    <td>0.0815 (2)</td>
    <td>0.1427 (17)</td>
    <td></td>
  </tr>
  <tr>
    <td>H33A</td>
    <td>0.458966</td>
    <td>-0.055696</td>
    <td>0.071930</td>
    <td>0.171*</td>
    <td></td>
  </tr>
  <tr>
    <td>H33B</td>
    <td>0.422937</td>
    <td>-0.042822</td>
    <td>0.115696</td>
    <td>0.171*</td>
    <td></td>
  </tr>
  <tr>
    <td>C34</td>
    <td>0.3843 (4)</td>
    <td>-0.1264 (3)</td>
    <td>0.0933 (3)</td>
    <td>0.192 (3)</td>
    <td></td>
  </tr>
  <tr>
    <td>H34A</td>
    <td>0.346215</td>
    <td>-0.134099</td>
    <td>0.107849</td>
    <td>0.230*</td>
    <td>0.7</td>
  </tr>
  <tr>
    <td>H34B</td>
    <td>0.376296</td>
    <td>-0.147749</td>
    <td>0.058667</td>
    <td>0.230*</td>
    <td>0.7</td>
  </tr>
  <tr>
    <td>H34C</td>
    <td>0.383354</td>
    <td>-0.147994</td>
    <td>0.060296</td>
    <td>0.230*</td>
    <td>0.3</td>
  </tr>
  <tr>
    <td>H34D</td>
    <td>0.405145</td>
    <td>-0.135721</td>
    <td>0.121238</td>
    <td>0.230*</td>
    <td>0.3</td>
  </tr>
  <tr>
    <td>C35</td>
    <td>0.4083 (5)</td>
    <td>-0.1519 (4)</td>
    <td>0.1304 (3)</td>
    <td>0.202 (4)</td>
    <td>0.7</td>
  </tr>
  <tr>
    <td>H35A</td>
    <td>0.380554</td>
    <td>-0.193783</td>
    <td>0.134472</td>
    <td>0.304*</td>
    <td>0.7</td>
  </tr>
  <tr>
    <td>H35B</td>
    <td>0.445381</td>
    <td>-0.146321</td>
    <td>0.116116</td>
    <td>0.304*</td>
    <td>0.7</td>
  </tr>
  <tr>
    <td>H35C</td>
    <td>0.415159</td>
    <td>-0.132607</td>
    <td>0.165531</td>
    <td>0.304*</td>
    <td>0.7</td>
  </tr>
  <tr>
    <td>C35A</td>
    <td>0.3246 (8)</td>
    <td>-0.1491 (10)</td>
    <td>0.1112 (8)</td>
    <td>0.179 (7)</td>
    <td>0.3</td>
  </tr>
  <tr>
    <td>H35D</td>
    <td>0.306388</td>
    <td>-0.191287</td>
    <td>0.117537</td>
    <td>0.269*</td>
    <td>0.3</td>
  </tr>
  <tr>
    <td>H35E</td>
    <td>0.324431</td>
    <td>-0.129526</td>
    <td>0.144661</td>
    <td>0.269*</td>
    <td>0.3</td>
  </tr>
  <tr>
    <td>H35F</td>
    <td>0.302544</td>
    <td>-0.141854</td>
    <td>0.083450</td>
    <td>0.269*</td>
    <td>0.3</td>
  </tr>
  <tr>
    <td>O36</td>
    <td>0.26787 (9)</td>
    <td>-0.03024 (9)</td>
    <td>-0.18319 (8)</td>
    <td>0.0809 (6)</td>
    <td></td>
  </tr>
  <tr>
    <td>C37</td>
    <td>0.27329 (16)</td>
    <td>-0.06189 (16)</td>
    <td>-0.22806 (13)</td>
    <td>0.1004 (11)</td>
    <td></td>
  </tr>
  <tr>
    <td>H37A</td>
    <td>0.259234</td>
    <td>-0.102542</td>
    <td>-0.217425</td>
    <td>0.151*</td>
    <td></td>
  </tr>
  <tr>
    <td>H37B</td>
    <td>0.314429</td>
    <td>-0.043590</td>
    <td>-0.238912</td>
    <td>0.151*</td>
    <td></td>
  </tr>
  <tr>
    <td>H37C</td>
    <td>0.249893</td>
    <td>-0.061055</td>
    <td>-0.258331</td>
    <td>0.151*</td>
    <td></td>
  </tr>
  <tr>
    <td>O38</td>
    <td>0.05177 (9)</td>
    <td>-0.09506 (10)</td>
    <td>-0.09089 (9)</td>
    <td>0.0999 (7)</td>
    <td></td>
  </tr>
  <tr>
    <td>C39</td>
    <td>0.00197 (15)</td>
    <td>-0.15248 (16)</td>
    <td>-0.09840 (17)</td>
    <td>0.1205 (14)</td>
    <td></td>
  </tr>
  <tr>
    <td>H39A</td>
    <td>-0.012199</td>
    <td>-0.156443</td>
    <td>-0.135507</td>
    <td>0.181*</td>
    <td></td>
  </tr>
  <tr>
    <td>H39B</td>
    <td>-0.029162</td>
    <td>-0.158138</td>
    <td>-0.073385</td>
    <td>0.181*</td>
    <td></td>
  </tr>
  <tr>
    <td>H39C</td>
    <td>0.013321</td>
    <td>-0.182006</td>
    <td>-0.091425</td>
    <td>0.181*</td>
    <td></td>
  </tr>
  <tr>
    <td>O40</td>
    <td>0.43208 (12)</td>
    <td>0.40842 (9)</td>
    <td>0.15991 (9)</td>
    <td>0.1011 (8)</td>
    <td></td>
  </tr>
  <tr>
    <td>C41</td>
    <td>0.4547 (2)</td>
    <td>0.45374 (17)</td>
    <td>0.19893 (16)</td>
    <td>0.1433 (18)</td>
    <td></td>
  </tr>
  <tr>
    <td>H41A</td>
    <td>0.485908</td>
    <td>0.452607</td>
    <td>0.219340</td>
    <td>0.215*</td>
    <td></td>
  </tr>
  <tr>
    <td>H41B</td>
    <td>0.423350</td>
    <td>0.448265</td>
    <td>0.223561</td>
    <td>0.215*</td>
    <td></td>
  </tr>
  <tr>
    <td>H41C</td>
    <td>0.470514</td>
    <td>0.491679</td>
    <td>0.180841</td>
    <td>0.215*</td>
    <td></td>
  </tr>
  <tr>
    <td>O42</td>
    <td>0.57773 (10)</td>
    <td>0.35734 (9)</td>
    <td>0.03698 (13)</td>
    <td>0.1135 (9)</td>
    <td></td>
  </tr>
  <tr>
    <td>C43</td>
    <td>0.6389 (5)</td>
    <td>0.3968 (5)</td>
    <td>0.0414 (4)</td>
    <td>0.102 (3)</td>
    <td>0.57</td>
  </tr>
  <tr>
    <td>H43A</td>
    <td>0.646779</td>
    <td>0.437003</td>
    <td>0.036787</td>
    <td>0.153*</td>
    <td>0.57</td>
  </tr>
</table>
<table><caption>Atomic displacement parameters (Å²)</caption><tr><td>H43B</td><td>0.659522</td><td>0.387936</td><td>0.013464</td><td>0.153*</td><td>0.57</td></tr><tr><td>H43C</td><td>0.652498</td><td>0.392724</td><td>0.076988</td><td>0.153*</td><td>0.57</td></tr><tr><td>C43A</td><td>0.6370 (7)</td><td>0.3986 (8)</td><td>0.0112 (5)</td><td>0.114 (5)</td><td>0.43</td></tr><tr><td>H43D</td><td>0.668387</td><td>0.405174</td><td>0.036311</td><td>0.171*</td><td>0.43</td></tr><tr><td>H43E</td><td>0.639392</td><td>0.436013</td><td>0.002852</td><td>0.171*</td><td>0.43</td></tr><tr><td>H43F</td><td>0.641233</td><td>0.381021</td><td>-0.022029</td><td>0.171*</td><td>0.43</td></tr><tr><td>O1W</td><td>0.0541 (2)</td><td>-0.0271 (2)</td><td>0.0018 (2)</td><td>0.1203 (16)</td><td>0.5</td></tr><tr><td>H1W</td><td>0.070937</td><td>-0.046260</td><td>-0.004863</td><td>0.180*</td><td>0.5</td></tr><tr><td>H2W</td><td>0.068337</td><td>-0.007660</td><td>0.025637</td><td>0.180*</td><td>0.5</td></tr></table>

<table><thead><tr><th></th><th>U<sup>11</sup></th><th>U<sup>22</sup></th><th>U<sup>33</sup></th><th>U<sup>12</sup></th><th>U<sup>13</sup></th><th>U<sup>23</sup></th></tr></thead><tbody><tr><td>N1</td><td>0.0533 (14)</td><td>0.0561 (13)</td><td>0.0704 (14)</td><td>0.0236 (11)</td><td>-0.0004 (11)</td><td>-0.0020 (11)</td></tr><tr><td>C2</td><td>0.0586 (17)</td><td>0.0549 (16)</td><td>0.0546 (15)</td><td>0.0264 (14)</td><td>-0.0025 (13)</td><td>0.0037 (13)</td></tr><tr><td>C3</td><td>0.0597 (17)</td><td>0.0578 (16)</td><td>0.0545 (15)</td><td>0.0284 (14)</td><td>0.0005 (13)</td><td>0.0043 (13)</td></tr><tr><td>C4</td><td>0.0626 (17)</td><td>0.0525 (15)</td><td>0.0518 (15)</td><td>0.0262 (14)</td><td>-0.0066 (13)</td><td>0.0023 (12)</td></tr><tr><td>C5</td><td>0.0637 (19)</td><td>0.0687 (18)</td><td>0.0593 (17)</td><td>0.0278 (15)</td><td>-0.0099 (14)</td><td>-0.0012 (15)</td></tr><tr><td>C6</td><td>0.070 (2)</td><td>0.074 (2)</td><td>0.0631 (18)</td><td>0.0250 (17)</td><td>-0.0109 (16)</td><td>-0.0156 (15)</td></tr><tr><td>C7</td><td>0.085 (3)</td><td>0.105 (3)</td><td>0.083 (2)</td><td>0.023 (2)</td><td>-0.007 (2)</td><td>-0.033 (2)</td></tr><tr><td>C8</td><td>0.081 (3)</td><td>0.107 (3)</td><td>0.089 (2)</td><td>0.021 (2)</td><td>-0.017 (2)</td><td>-0.041 (2)</td></tr><tr><td>C9</td><td>0.056 (2)</td><td>0.098 (2)</td><td>0.084 (2)</td><td>0.0200 (18)</td><td>-0.0081 (17)</td><td>-0.011 (2)</td></tr><tr><td>C10</td><td>0.067 (2)</td><td>0.0739 (19)</td><td>0.0572 (17)</td><td>0.0276 (17)</td><td>-0.0144 (15)</td><td>-0.0058 (15)</td></tr><tr><td>N11</td><td>0.0555 (15)</td><td>0.0737 (15)</td><td>0.0665 (15)</td><td>0.0244 (13)</td><td>-0.0043 (11)</td><td>-0.0029 (12)</td></tr><tr><td>C12</td><td>0.0547 (16)</td><td>0.0584 (16)</td><td>0.0561 (16)</td><td>0.0225 (14)</td><td>-0.0064 (13)</td><td>0.0032 (13)</td></tr><tr><td>C13</td><td>0.0599 (17)</td><td>0.0625 (17)</td><td>0.0525 (15)</td><td>0.0288 (15)</td><td>-0.0015 (13)</td><td>0.0000 (13)</td></tr><tr><td>C14</td><td>0.0579 (17)</td><td>0.0553 (16)</td><td>0.0482 (14)</td><td>0.0248 (14)</td><td>-0.0033 (13)</td><td>0.0041 (12)</td></tr><tr><td>C15</td><td>0.0551 (16)</td><td>0.0541 (16)</td><td>0.0570 (15)</td><td>0.0220 (13)</td><td>-0.0045 (13)</td><td>0.0051 (13)</td></tr><tr><td>C16</td><td>0.0604 (17)</td><td>0.0574 (16)</td><td>0.0564 (15)</td><td>0.0260 (14)</td><td>-0.0057 (13)</td><td>-0.0025 (13)</td></tr><tr><td>C17</td><td>0.074 (2)</td><td>0.0516 (16)</td><td>0.0562 (16)</td><td>0.0302 (15)</td><td>-0.0093 (14)</td><td>-0.0010 (13)</td></tr><tr><td>N18</td><td>0.0786 (17)</td><td>0.0510 (13)</td><td>0.0654 (14)</td><td>0.0222 (13)</td><td>-0.0132 (12)</td><td>-0.0035 (11)</td></tr><tr><td>C19</td><td>0.086 (2)</td><td>0.0523 (18)</td><td>0.076 (2)</td><td>0.0290 (18)</td><td>-0.0213 (17)</td><td>0.0022 (15)</td></tr><tr><td>C20</td><td>0.116 (3)</td><td>0.0511 (19)</td><td>0.077 (2)</td><td>0.036 (2)</td><td>-0.032 (2)</td><td>-0.0049 (16)</td></tr><tr><td>C21</td><td>0.115 (3)</td><td>0.049 (2)</td><td>0.119 (3)</td><td>0.025 (2)</td><td>-0.046 (3)</td><td>-0.0009 (19)</td></tr><tr><td>C22</td><td>0.092 (3)</td><td>0.051 (2)</td><td>0.160 (4)</td><td>0.017 (2)</td><td>-0.041 (3)</td><td>0.013 (2)</td></tr><tr><td>C23</td><td>0.080 (2)</td><td>0.050 (2)</td><td>0.138 (3)</td><td>0.0252 (19)</td><td>-0.029 (2)</td><td>0.004 (2)</td></tr><tr><td>C24</td><td>0.074 (2)</td><td>0.0458 (17)</td><td>0.091 (2)</td><td>0.0194 (16)</td><td>-0.0242 (17)</td><td>0.0043 (15)</td></tr><tr><td>C25</td><td>0.069 (2)</td><td>0.0514 (17)</td><td>0.0766 (19)</td><td>0.0257 (15)</td><td>-0.0139 (16)</td><td>0.0057 (15)</td></tr><tr><td>C26</td><td>0.0552 (17)</td><td>0.0559 (17)</td><td>0.086 (2)</td><td>0.0230 (15)</td><td>-0.0039 (15)</td><td>0.0083 (15)</td></tr><tr><td>C27</td><td>0.0595 (18)</td><td>0.0532 (16)</td><td>0.0657 (17)</td><td>0.0246 (14)</td><td>-0.0030 (14)</td><td>0.0061 (14)</td></tr><tr><td>C28</td><td>0.0632 (19)</td><td>0.077 (2)</td><td>0.099 (2)</td><td>0.0273 (17)</td><td>0.0086 (17)</td><td>-0.0136 (18)</td></tr><tr><td>C29</td><td>0.077 (3)</td><td>0.080 (3)</td><td>0.127 (4)</td><td>0.043 (2)</td><td>-0.021 (3)</td><td>-0.024 (3)</td></tr><tr><td>C29A</td><td>0.056 (11)</td><td>0.076 (14)</td><td>0.060 (11)</td><td>0.047 (11)</td><td>-0.010 (10)</td><td>-0.011 (11)</td></tr><tr><td>C30</td><td>0.110 (3)</td><td>0.117 (3)</td><td>0.097 (3)</td><td>0.062 (3)</td><td>-0.020 (2)</td><td>-0.012 (2)</td></tr><tr><td>C31</td><td>0.128 (3)</td><td>0.103 (3)</td><td>0.170 (4)</td><td>0.074 (3)</td><td>-0.061 (3)</td><td>-0.038 (3)</td></tr><tr><td>C32</td><td>0.174 (4)</td><td>0.128 (4)</td><td>0.101 (3)</td><td>0.080 (4)</td><td>-0.034 (3)</td><td>-0.008 (3)</td></tr><tr><td>C33</td><td>0.203 (5)</td><td>0.139 (4)</td><td>0.130 (4)</td><td>0.118 (4)</td><td>-0.025 (4)</td><td>-0.014 (3)</td></tr><tr><td>C34</td><td>0.233 (7)</td><td>0.215 (7)</td><td>0.164 (5)</td><td>0.139 (6)</td><td>0.025 (5)</td><td>0.061 (5)</td></tr></tbody></table>
<table><tr><td>H43B</td><td>0.659522</td><td>0.387936</td><td>0.013464</td><td>0.153*</td><td>0.57</td></tr><tr><td>H43C</td><td>0.652498</td><td>0.392724</td><td>0.076988</td><td>0.153*</td><td>0.57</td></tr><tr><td>C43A</td><td>0.6370 (7)</td><td>0.3986 (8)</td><td>0.0112 (5)</td><td>0.114 (5)</td><td>0.43</td></tr><tr><td>H43D</td><td>0.668387</td><td>0.405174</td><td>0.036311</td><td>0.171*</td><td>0.43</td></tr><tr><td>H43E</td><td>0.639392</td><td>0.436013</td><td>0.002852</td><td>0.171*</td><td>0.43</td></tr><tr><td>H43F</td><td>0.641233</td><td>0.381021</td><td>-0.022029</td><td>0.171*</td><td>0.43</td></tr><tr><td>O1W</td><td>0.0541 (2)</td><td>-0.0271 (2)</td><td>0.0018 (2)</td><td>0.1203 (16)</td><td>0.5</td></tr><tr><td>H1W</td><td>0.070937</td><td>-0.046260</td><td>-0.004863</td><td>0.180*</td><td>0.5</td></tr><tr><td>H2W</td><td>0.068337</td><td>-0.007660</td><td>0.025637</td><td>0.180*</td><td>0.5</td></tr></table>

Atomic displacement parameters (Å²)

<table><thead><tr><th></th><th>U<sup>11</sup></th><th>U<sup>22</sup></th><th>U<sup>33</sup></th><th>U<sup>12</sup></th><th>U<sup>13</sup></th><th>U<sup>23</sup></th></tr></thead><tbody><tr><td>N1</td><td>0.0533 (14)</td><td>0.0561 (13)</td><td>0.0704 (14)</td><td>0.0236 (11)</td><td>-0.0004 (11)</td><td>-0.0020 (11)</td></tr><tr><td>C2</td><td>0.0586 (17)</td><td>0.0549 (16)</td><td>0.0546 (15)</td><td>0.0264 (14)</td><td>-0.0025 (13)</td><td>0.0037 (13)</td></tr><tr><td>C3</td><td>0.0597 (17)</td><td>0.0578 (16)</td><td>0.0545 (15)</td><td>0.0284 (14)</td><td>0.0005 (13)</td><td>0.0043 (13)</td></tr><tr><td>C4</td><td>0.0626 (17)</td><td>0.0525 (15)</td><td>0.0518 (15)</td><td>0.0262 (14)</td><td>-0.0066 (13)</td><td>0.0023 (12)</td></tr><tr><td>C5</td><td>0.0637 (19)</td><td>0.0687 (18)</td><td>0.0593 (17)</td><td>0.0278 (15)</td><td>-0.0099 (14)</td><td>-0.0012 (15)</td></tr><tr><td>C6</td><td>0.070 (2)</td><td>0.074 (2)</td><td>0.0631 (18)</td><td>0.0250 (17)</td><td>-0.0109 (16)</td><td>-0.0156 (15)</td></tr><tr><td>C7</td><td>0.085 (3)</td><td>0.105 (3)</td><td>0.083 (2)</td><td>0.023 (2)</td><td>-0.007 (2)</td><td>-0.033 (2)</td></tr><tr><td>C8</td><td>0.081 (3)</td><td>0.107 (3)</td><td>0.089 (2)</td><td>0.021 (2)</td><td>-0.017 (2)</td><td>-0.041 (2)</td></tr><tr><td>C9</td><td>0.056 (2)</td><td>0.098 (2)</td><td>0.084 (2)</td><td>0.0200 (18)</td><td>-0.0081 (17)</td><td>-0.011 (2)</td></tr><tr><td>C10</td><td>0.067 (2)</td><td>0.0739 (19)</td><td>0.0572 (17)</td><td>0.0276 (17)</td><td>-0.0144 (15)</td><td>-0.0058 (15)</td></tr><tr><td>N11</td><td>0.0555 (15)</td><td>0.0737 (15)</td><td>0.0665 (15)</td><td>0.0244 (13)</td><td>-0.0043 (11)</td><td>-0.0029 (12)</td></tr><tr><td>C12</td><td>0.0547 (16)</td><td>0.0584 (16)</td><td>0.0561 (16)</td><td>0.0225 (14)</td><td>-0.0064 (13)</td><td>0.0032 (13)</td></tr><tr><td>C13</td><td>0.0599 (17)</td><td>0.0625 (17)</td><td>0.0525 (15)</td><td>0.0288 (15)</td><td>-0.0015 (13)</td><td>0.0000 (13)</td></tr><tr><td>C14</td><td>0.0579 (17)</td><td>0.0553 (16)</td><td>0.0482 (14)</td><td>0.0248 (14)</td><td>-0.0033 (13)</td><td>0.0041 (12)</td></tr><tr><td>C15</td><td>0.0551 (16)</td><td>0.0541 (16)</td><td>0.0570 (15)</td><td>0.0220 (13)</td><td>-0.0045 (13)</td><td>0.0051 (13)</td></tr><tr><td>C16</td><td>0.0604 (17)</td><td>0.0574 (16)</td><td>0.0564 (15)</td><td>0.0260 (14)</td><td>-0.0057 (13)</td><td>-0.0025 (13)</td></tr><tr><td>C17</td><td>0.074 (2)</td><td>0.0516 (16)</td><td>0.0562 (16)</td><td>0.0302 (15)</td><td>-0.0093 (14)</td><td>-0.0010 (13)</td></tr><tr><td>N18</td><td>0.0786 (17)</td><td>0.0510 (13)</td><td>0.0654 (14)</td><td>0.0222 (13)</td><td>-0.0132 (12)</td><td>-0.0035 (11)</td></tr><tr><td>C19</td><td>0.086 (2)</td><td>0.0523 (18)</td><td>0.076 (2)</td><td>0.0290 (18)</td><td>-0.0213 (17)</td><td>0.0022 (15)</td></tr><tr><td>C20</td><td>0.116 (3)</td><td>0.0511 (19)</td><td>0.077 (2)</td><td>0.036 (2)</td><td>-0.032 (2)</td><td>-0.0049 (16)</td></tr><tr><td>C21</td><td>0.115 (3)</td><td>0.049 (2)</td><td>0.119 (3)</td><td>0.025 (2)</td><td>-0.046 (3)</td><td>-0.0009 (19)</td></tr><tr><td>C22</td><td>0.092 (3)</td><td>0.051 (2)</td><td>0.160 (4)</td><td>0.017 (2)</td><td>-0.041 (3)</td><td>0.013 (2)</td></tr><tr><td>C23</td><td>0.080 (2)</td><td>0.050 (2)</td><td>0.138 (3)</td><td>0.0252 (19)</td><td>-0.029 (2)</td><td>0.004 (2)</td></tr><tr><td>C24</td><td>0.074 (2)</td><td>0.0458 (17)</td><td>0.091 (2)</td><td>0.0194 (16)</td><td>-0.0242 (17)</td><td>0.0043 (15)</td></tr><tr><td>C25</td><td>0.069 (2)</td><td>0.0514 (17)</td><td>0.0766 (19)</td><td>0.0257 (15)</td><td>-0.0139 (16)</td><td>0.0057 (15)</td></tr><tr><td>C26</td><td>0.0552 (17)</td><td>0.0559 (17)</td><td>0.086 (2)</td><td>0.0230 (15)</td><td>-0.0039 (15)</td><td>0.0083 (15)</td></tr><tr><td>C27</td><td>0.0595 (18)</td><td>0.0532 (16)</td><td>0.0657 (17)</td><td>0.0246 (14)</td><td>-0.0030 (14)</td><td>0.0061 (14)</td></tr><tr><td>C28</td><td>0.0632 (19)</td><td>0.077 (2)</td><td>0.099 (2)</td><td>0.0273 (17)</td><td>0.0086 (17)</td><td>-0.0136 (18)</td></tr><tr><td>C29</td><td>0.077 (3)</td><td>0.080 (3)</td><td>0.127 (4)</td><td>0.043 (2)</td><td>-0.021 (3)</td><td>-0.024 (3)</td></tr><tr><td>C29A</td><td>0.056 (11)</td><td>0.076 (14)</td><td>0.060 (11)</td><td>0.047 (11)</td><td>-0.010 (10)</td><td>-0.011 (11)</td></tr><tr><td>C30</td><td>0.110 (3)</td><td>0.117 (3)</td><td>0.097 (3)</td><td>0.062 (3)</td><td>-0.020 (2)</td><td>-0.012 (2)</td></tr><tr><td>C31</td><td>0.128 (3)</td><td>0.103 (3)</td><td>0.170 (4)</td><td>0.074 (3)</td><td>-0.061 (3)</td><td>-0.038 (3)</td></tr><tr><td>C32</td><td>0.174 (4)</td><td>0.128 (4)</td><td>0.101 (3)</td><td>0.080 (4)</td><td>-0.034 (3)</td><td>-0.008 (3)</td></tr><tr><td>C33</td><td>0.203 (5)</td><td>0.139 (4)</td><td>0.130 (4)</td><td>0.118 (4)</td><td>-0.025 (4)</td><td>-0.014 (3)</td></tr><tr><td>C34</td><td>0.233 (7)</td><td>0.215 (7)</td><td>0.164 (5)</td><td>0.139 (6)</td><td>0.025 (5)</td><td>0.061 (5)</td></tr></tbody></table>
<table><tr><td>C35</td><td>0.319 (11)</td><td>0.184 (7)</td><td>0.160 (7)</td><td>0.167 (8)</td><td>0.067 (7)</td><td>0.051 (6)</td></tr><tr><td>C35A</td><td>0.138 (12)</td><td>0.225 (16)</td><td>0.156 (13)</td><td>0.077 (11)</td><td>-0.011 (11)</td><td>-0.022 (11)</td></tr><tr><td>O36</td><td>0.0801 (15)</td><td>0.0857 (14)</td><td>0.0682 (13)</td><td>0.0350 (12)</td><td>-0.0015 (11)</td><td>-0.0177 (11)</td></tr><tr><td>C37</td><td>0.113 (3)</td><td>0.106 (3)</td><td>0.078 (2)</td><td>0.052 (2)</td><td>0.0006 (19)</td><td>-0.026 (2)</td></tr><tr><td>O38</td><td>0.0648 (14)</td><td>0.0994 (17)</td><td>0.1058 (17)</td><td>0.0189 (13)</td><td>-0.0138 (13)</td><td>-0.0196 (13)</td></tr><tr><td>C39</td><td>0.075 (2)</td><td>0.096 (3)</td><td>0.150 (4)</td><td>0.013 (2)</td><td>-0.013 (2)</td><td>-0.026 (3)</td></tr><tr><td>O40</td><td>0.145 (2)</td><td>0.0707 (15)</td><td>0.0760 (14)</td><td>0.0449 (15)</td><td>-0.0241 (15)</td><td>-0.0223 (12)</td></tr><tr><td>C41</td><td>0.207 (5)</td><td>0.093 (3)</td><td>0.102 (3)</td><td>0.055 (3)</td><td>-0.042 (3)</td><td>-0.046 (2)</td></tr><tr><td>O42</td><td>0.0677 (16)</td><td>0.0602 (14)</td><td>0.195 (3)</td><td>0.0189 (13)</td><td>-0.0109 (16)</td><td>0.0058 (15)</td></tr><tr><td>C43</td><td>0.069 (5)</td><td>0.067 (4)</td><td>0.157 (9)</td><td>0.024 (4)</td><td>0.006 (7)</td><td>0.023 (7)</td></tr><tr><td>C43A</td><td>0.074 (6)</td><td>0.098 (8)</td><td>0.127 (10)</td><td>0.011 (5)</td><td>0.002 (9)</td><td>0.030 (8)</td></tr><tr><td>O1W</td><td>0.109 (4)</td><td>0.125 (4)</td><td>0.135 (4)</td><td>0.065 (3)</td><td>0.005 (3)</td><td>-0.010 (3)</td></tr></table>

Geometric parameters (Å, °)

<table><tr><td>N1—C2</td><td>1.392 (3)</td><td>C29—C30</td><td>1.453 (5)</td></tr><tr><td>N1—C27</td><td>1.398 (3)</td><td>C29—H29A</td><td>0.9900</td></tr><tr><td>N1—C28</td><td>1.440 (3)</td><td>C29—H29B</td><td>0.9900</td></tr><tr><td>C2—C3</td><td>1.392 (3)</td><td>C29A—C30</td><td>1.586 (19)</td></tr><tr><td>C2—C14</td><td>1.416 (3)</td><td>C29A—H29C</td><td>0.9900</td></tr><tr><td>C3—C4</td><td>1.393 (3)</td><td>C29A—H29D</td><td>0.9900</td></tr><tr><td>C3—H3</td><td>0.9500</td><td>C30—C31</td><td>1.521 (5)</td></tr><tr><td>C4—C12</td><td>1.422 (4)</td><td>C30—H30A</td><td>0.9900</td></tr><tr><td>C4—C5</td><td>1.449 (4)</td><td>C30—H30B</td><td>0.9900</td></tr><tr><td>C5—C10</td><td>1.406 (4)</td><td>C30—H30C</td><td>0.9900</td></tr><tr><td>C5—C6</td><td>1.406 (4)</td><td>C30—H30D</td><td>0.9900</td></tr><tr><td>C6—O36</td><td>1.372 (3)</td><td>C31—C32</td><td>1.429 (6)</td></tr><tr><td>C6—C7</td><td>1.374 (4)</td><td>C31—H31A</td><td>0.9900</td></tr><tr><td>C7—C8</td><td>1.393 (5)</td><td>C31—H31B</td><td>0.9900</td></tr><tr><td>C7—H7</td><td>0.9500</td><td>C32—C33</td><td>1.470 (5)</td></tr><tr><td>C8—C9</td><td>1.374 (5)</td><td>C32—H32A</td><td>0.9900</td></tr><tr><td>C8—H8</td><td>0.9500</td><td>C32—H32B</td><td>0.9900</td></tr><tr><td>C9—O38</td><td>1.382 (4)</td><td>C33—C34</td><td>1.464 (7)</td></tr><tr><td>C9—C10</td><td>1.394 (4)</td><td>C33—H33A</td><td>0.9900</td></tr><tr><td>C10—N11</td><td>1.381 (3)</td><td>C33—H33B</td><td>0.9900</td></tr><tr><td>N11—C12</td><td>1.405 (3)</td><td>C34—C35A</td><td>1.448 (18)</td></tr><tr><td>N11—H11</td><td>0.8800</td><td>C34—C35</td><td>1.459 (9)</td></tr><tr><td>C12—C13</td><td>1.375 (3)</td><td>C34—H34A</td><td>0.9900</td></tr><tr><td>C13—C14</td><td>1.392 (3)</td><td>C34—H34B</td><td>0.9900</td></tr><tr><td>C13—H13</td><td>0.9500</td><td>C34—H34C</td><td>0.9900</td></tr><tr><td>C14—C15</td><td>1.444 (3)</td><td>C34—H34D</td><td>0.9900</td></tr><tr><td>C15—C16</td><td>1.386 (4)</td><td>C35—H35A</td><td>0.9800</td></tr><tr><td>C15—C27</td><td>1.428 (4)</td><td>C35—H35B</td><td>0.9800</td></tr><tr><td>C16—C17</td><td>1.377 (4)</td><td>C35—H35C</td><td>0.9800</td></tr><tr><td>C16—H16</td><td>0.9500</td><td>C35A—H35D</td><td>0.9800</td></tr><tr><td>C17—N18</td><td>1.401 (3)</td><td>C35A—H35E</td><td>0.9800</td></tr><tr><td>C17—C25</td><td>1.426 (4)</td><td>C35A—H35F</td><td>0.9800</td></tr><tr><td>N18—C19</td><td>1.372 (4)</td><td>O36—C37</td><td>1.442 (3)</td></tr></table>
<table><tr><td>C35</td><td>0.319 (11)</td><td>0.184 (7)</td><td>0.160 (7)</td><td>0.167 (8)</td><td>0.067 (7)</td><td>0.051 (6)</td></tr><tr><td>C35A</td><td>0.138 (12)</td><td>0.225 (16)</td><td>0.156 (13)</td><td>0.077 (11)</td><td>-0.011 (11)</td><td>-0.022 (11)</td></tr><tr><td>O36</td><td>0.0801 (15)</td><td>0.0857 (14)</td><td>0.0682 (13)</td><td>0.0350 (12)</td><td>-0.0015 (11)</td><td>-0.0177 (11)</td></tr><tr><td>C37</td><td>0.113 (3)</td><td>0.106 (3)</td><td>0.078 (2)</td><td>0.052 (2)</td><td>0.0006 (19)</td><td>-0.026 (2)</td></tr><tr><td>O38</td><td>0.0648 (14)</td><td>0.0994 (17)</td><td>0.1058 (17)</td><td>0.0189 (13)</td><td>-0.0138 (13)</td><td>-0.0196 (13)</td></tr><tr><td>C39</td><td>0.075 (2)</td><td>0.096 (3)</td><td>0.150 (4)</td><td>0.013 (2)</td><td>-0.013 (2)</td><td>-0.026 (3)</td></tr><tr><td>O40</td><td>0.145 (2)</td><td>0.0707 (15)</td><td>0.0760 (14)</td><td>0.0449 (15)</td><td>-0.0241 (15)</td><td>-0.0223 (12)</td></tr><tr><td>C41</td><td>0.207 (5)</td><td>0.093 (3)</td><td>0.102 (3)</td><td>0.055 (3)</td><td>-0.042 (3)</td><td>-0.046 (2)</td></tr><tr><td>O42</td><td>0.0677 (16)</td><td>0.0602 (14)</td><td>0.195 (3)</td><td>0.0189 (13)</td><td>-0.0109 (16)</td><td>0.0058 (15)</td></tr><tr><td>C43</td><td>0.069 (5)</td><td>0.067 (4)</td><td>0.157 (9)</td><td>0.024 (4)</td><td>0.006 (7)</td><td>0.023 (7)</td></tr><tr><td>C43A</td><td>0.074 (6)</td><td>0.098 (8)</td><td>0.127 (10)</td><td>0.011 (5)</td><td>0.002 (9)</td><td>0.030 (8)</td></tr><tr><td>O1W</td><td>0.109 (4)</td><td>0.125 (4)</td><td>0.135 (4)</td><td>0.065 (3)</td><td>0.005 (3)</td><td>-0.010 (3)</td></tr></table>

Geometric parameters (Å, °)

<table><tr><td>N1—C2</td><td>1.392 (3)</td><td>C29—C30</td><td>1.453 (5)</td></tr><tr><td>N1—C27</td><td>1.398 (3)</td><td>C29—H29A</td><td>0.9900</td></tr><tr><td>N1—C28</td><td>1.440 (3)</td><td>C29—H29B</td><td>0.9900</td></tr><tr><td>C2—C3</td><td>1.392 (3)</td><td>C29A—C30</td><td>1.586 (19)</td></tr><tr><td>C2—C14</td><td>1.416 (3)</td><td>C29A—H29C</td><td>0.9900</td></tr><tr><td>C3—C4</td><td>1.393 (3)</td><td>C29A—H29D</td><td>0.9900</td></tr><tr><td>C3—H3</td><td>0.9500</td><td>C30—C31</td><td>1.521 (5)</td></tr><tr><td>C4—C12</td><td>1.422 (4)</td><td>C30—H30A</td><td>0.9900</td></tr><tr><td>C4—C5</td><td>1.449 (4)</td><td>C30—H30B</td><td>0.9900</td></tr><tr><td>C5—C10</td><td>1.406 (4)</td><td>C30—H30C</td><td>0.9900</td></tr><tr><td>C5—C6</td><td>1.406 (4)</td><td>C30—H30D</td><td>0.9900</td></tr><tr><td>C6—O36</td><td>1.372 (3)</td><td>C31—C32</td><td>1.429 (6)</td></tr><tr><td>C6—C7</td><td>1.374 (4)</td><td>C31—H31A</td><td>0.9900</td></tr><tr><td>C7—C8</td><td>1.393 (5)</td><td>C31—H31B</td><td>0.9900</td></tr><tr><td>C7—H7</td><td>0.9500</td><td>C32—C33</td><td>1.470 (5)</td></tr><tr><td>C8—C9</td><td>1.374 (5)</td><td>C32—H32A</td><td>0.9900</td></tr><tr><td>C8—H8</td><td>0.9500</td><td>C32—H32B</td><td>0.9900</td></tr><tr><td>C9—O38</td><td>1.382 (4)</td><td>C33—C34</td><td>1.464 (7)</td></tr><tr><td>C9—C10</td><td>1.394 (4)</td><td>C33—H33A</td><td>0.9900</td></tr><tr><td>C10—N11</td><td>1.381 (3)</td><td>C33—H33B</td><td>0.9900</td></tr><tr><td>N11—C12</td><td>1.405 (3)</td><td>C34—C35A</td><td>1.448 (18)</td></tr><tr><td>N11—H11</td><td>0.8800</td><td>C34—C35</td><td>1.459 (9)</td></tr><tr><td>C12—C13</td><td>1.375 (3)</td><td>C34—H34A</td><td>0.9900</td></tr><tr><td>C13—C14</td><td>1.392 (3)</td><td>C34—H34B</td><td>0.9900</td></tr><tr><td>C13—H13</td><td>0.9500</td><td>C34—H34C</td><td>0.9900</td></tr><tr><td>C14—C15</td><td>1.444 (3)</td><td>C34—H34D</td><td>0.9900</td></tr><tr><td>C15—C16</td><td>1.386 (4)</td><td>C35—H35A</td><td>0.9800</td></tr><tr><td>C15—C27</td><td>1.428 (4)</td><td>C35—H35B</td><td>0.9800</td></tr><tr><td>C16—C17</td><td>1.377 (4)</td><td>C35—H35C</td><td>0.9800</td></tr><tr><td>C16—H16</td><td>0.9500</td><td>C35A—H35D</td><td>0.9800</td></tr><tr><td>C17—N18</td><td>1.401 (3)</td><td>C35A—H35E</td><td>0.9800</td></tr><tr><td>C17—C25</td><td>1.426 (4)</td><td>C35A—H35F</td><td>0.9800</td></tr><tr><td>N18—C19</td><td>1.372 (4)</td><td>O36—C37</td><td>1.442 (3)</td></tr></table>
<table><tbody><tr><td>N18—H18</td><td>1.0943</td><td>C37—H37A</td><td>0.9800</td></tr><tr><td>C19—C24</td><td>1.410 (4)</td><td>C37—H37B</td><td>0.9800</td></tr><tr><td>C19—C20</td><td>1.412 (4)</td><td>C37—H37C</td><td>0.9800</td></tr><tr><td>C20—O40</td><td>1.367 (4)</td><td>O38—C39</td><td>1.438 (4)</td></tr><tr><td>C20—C21</td><td>1.369 (5)</td><td>C39—H39A</td><td>0.9800</td></tr><tr><td>C21—C22</td><td>1.388 (5)</td><td>C39—H39B</td><td>0.9800</td></tr><tr><td>C21—H21</td><td>0.9500</td><td>C39—H39C</td><td>0.9800</td></tr><tr><td>C22—C23</td><td>1.396 (5)</td><td>O40—C41</td><td>1.418 (4)</td></tr><tr><td>C22—H22</td><td>0.9500</td><td>C41—H41A</td><td>0.9800</td></tr><tr><td>C23—O42</td><td>1.368 (4)</td><td>C41—H41B</td><td>0.9800</td></tr><tr><td>C23—C24</td><td>1.414 (4)</td><td>C41—H41C</td><td>0.9800</td></tr><tr><td>C24—C25</td><td>1.445 (4)</td><td>O42—C43</td><td>1.422 (12)</td></tr><tr><td>C25—C26</td><td>1.397 (4)</td><td>O42—C43A</td><td>1.529 (16)</td></tr><tr><td>C26—C27</td><td>1.395 (4)</td><td>C43—H43A</td><td>0.9800</td></tr><tr><td>C26—H26</td><td>0.9500</td><td>C43—H43B</td><td>0.9800</td></tr><tr><td>C28—C29A</td><td>1.334 (18)</td><td>C43—H43C</td><td>0.9800</td></tr><tr><td>C28—C29</td><td>1.601 (5)</td><td>C43A—H43D</td><td>0.9800</td></tr><tr><td>C28—H28A</td><td>0.9900</td><td>C43A—H43E</td><td>0.9800</td></tr><tr><td>C28—H28B</td><td>0.9900</td><td>C43A—H43F</td><td>0.9800</td></tr><tr><td>C28—H28C</td><td>0.9900</td><td>O1W—H1W</td><td>0.8406</td></tr><tr><td>C28—H28D</td><td>0.9900</td><td>O1W—H2W</td><td>0.7487</td></tr></tbody></table>

<table><tbody><tr><td>C2—N1—C27</td><td>108.5 (2)</td><td>H29A—C29—H29B</td><td>107.4</td></tr><tr><td>C2—N1—C28</td><td>125.9 (2)</td><td>C28—C29A—C30</td><td>125.0 (13)</td></tr><tr><td>C27—N1—C28</td><td>124.2 (2)</td><td>C28—C29A—H29C</td><td>106.1</td></tr><tr><td>C3—C2—N1</td><td>128.8 (2)</td><td>C30—C29A—H29C</td><td>106.1</td></tr><tr><td>C3—C2—C14</td><td>121.8 (2)</td><td>C28—C29A—H29D</td><td>106.1</td></tr><tr><td>N1—C2—C14</td><td>109.3 (2)</td><td>C30—C29A—H29D</td><td>106.1</td></tr><tr><td>C2—C3—C4</td><td>116.8 (2)</td><td>H29C—C29A—H29D</td><td>106.3</td></tr><tr><td>C2—C3—H3</td><td>121.6</td><td>C29—C30—C31</td><td>115.6 (4)</td></tr><tr><td>C4—C3—H3</td><td>121.6</td><td>C31—C30—C29A</td><td>143.0 (7)</td></tr><tr><td>C3—C4—C12</td><td>120.7 (2)</td><td>C29—C30—H30A</td><td>108.4</td></tr><tr><td>C3—C4—C5</td><td>133.1 (3)</td><td>C31—C30—H30A</td><td>108.4</td></tr><tr><td>C12—C4—C5</td><td>106.2 (2)</td><td>C29—C30—H30B</td><td>108.4</td></tr><tr><td>C10—C5—C6</td><td>118.9 (3)</td><td>C31—C30—H30B</td><td>108.4</td></tr><tr><td>C10—C5—C4</td><td>107.1 (2)</td><td>H30A—C30—H30B</td><td>107.4</td></tr><tr><td>C6—C5—C4</td><td>133.9 (3)</td><td>C31—C30—H30C</td><td>101.2</td></tr><tr><td>O36—C6—C7</td><td>125.7 (3)</td><td>C29A—C30—H30C</td><td>101.2</td></tr><tr><td>O36—C6—C5</td><td>115.4 (2)</td><td>C31—C30—H30D</td><td>101.2</td></tr><tr><td>C7—C6—C5</td><td>118.9 (3)</td><td>C29A—C30—H30D</td><td>101.2</td></tr><tr><td>C6—C7—C8</td><td>121.0 (3)</td><td>H30C—C30—H30D</td><td>104.5</td></tr><tr><td>C6—C7—H7</td><td>119.5</td><td>C32—C31—C30</td><td>119.9 (4)</td></tr><tr><td>C8—C7—H7</td><td>119.5</td><td>C32—C31—H31A</td><td>107.3</td></tr><tr><td>C9—C8—C7</td><td>121.7 (3)</td><td>C30—C31—H31A</td><td>107.3</td></tr><tr><td>C9—C8—H8</td><td>119.1</td><td>C32—C31—H31B</td><td>107.3</td></tr><tr><td>C7—C8—H8</td><td>119.1</td><td>C30—C31—H31B</td><td>107.3</td></tr><tr><td>C8—C9—O38</td><td>127.3 (3)</td><td>H31A—C31—H31B</td><td>106.9</td></tr><tr><td>C8—C9—C10</td><td>117.5 (3)</td><td>C31—C32—C33</td><td>119.2 (4)</td></tr></tbody></table>
<table><tbody><tr><td>N18—H18</td><td>1.0943</td><td>C37—H37A</td><td>0.9800</td></tr><tr><td>C19—C24</td><td>1.410 (4)</td><td>C37—H37B</td><td>0.9800</td></tr><tr><td>C19—C20</td><td>1.412 (4)</td><td>C37—H37C</td><td>0.9800</td></tr><tr><td>C20—O40</td><td>1.367 (4)</td><td>O38—C39</td><td>1.438 (4)</td></tr><tr><td>C20—C21</td><td>1.369 (5)</td><td>C39—H39A</td><td>0.9800</td></tr><tr><td>C21—C22</td><td>1.388 (5)</td><td>C39—H39B</td><td>0.9800</td></tr><tr><td>C21—H21</td><td>0.9500</td><td>C39—H39C</td><td>0.9800</td></tr><tr><td>C22—C23</td><td>1.396 (5)</td><td>O40—C41</td><td>1.418 (4)</td></tr><tr><td>C22—H22</td><td>0.9500</td><td>C41—H41A</td><td>0.9800</td></tr><tr><td>C23—O42</td><td>1.368 (4)</td><td>C41—H41B</td><td>0.9800</td></tr><tr><td>C23—C24</td><td>1.414 (4)</td><td>C41—H41C</td><td>0.9800</td></tr><tr><td>C24—C25</td><td>1.445 (4)</td><td>O42—C43</td><td>1.422 (12)</td></tr><tr><td>C25—C26</td><td>1.397 (4)</td><td>O42—C43A</td><td>1.529 (16)</td></tr><tr><td>C26—C27</td><td>1.395 (4)</td><td>C43—H43A</td><td>0.9800</td></tr><tr><td>C26—H26</td><td>0.9500</td><td>C43—H43B</td><td>0.9800</td></tr><tr><td>C28—C29A</td><td>1.334 (18)</td><td>C43—H43C</td><td>0.9800</td></tr><tr><td>C28—C29</td><td>1.601 (5)</td><td>C43A—H43D</td><td>0.9800</td></tr><tr><td>C28—H28A</td><td>0.9900</td><td>C43A—H43E</td><td>0.9800</td></tr><tr><td>C28—H28B</td><td>0.9900</td><td>C43A—H43F</td><td>0.9800</td></tr><tr><td>C28—H28C</td><td>0.9900</td><td>O1W—H1W</td><td>0.8406</td></tr><tr><td>C28—H28D</td><td>0.9900</td><td>O1W—H2W</td><td>0.7487</td></tr></tbody></table>

<table><tbody><tr><td>C2—N1—C27</td><td>108.5 (2)</td><td>H29A—C29—H29B</td><td>107.4</td></tr><tr><td>C2—N1—C28</td><td>125.9 (2)</td><td>C28—C29A—C30</td><td>125.0 (13)</td></tr><tr><td>C27—N1—C28</td><td>124.2 (2)</td><td>C28—C29A—H29C</td><td>106.1</td></tr><tr><td>C3—C2—N1</td><td>128.8 (2)</td><td>C30—C29A—H29C</td><td>106.1</td></tr><tr><td>C3—C2—C14</td><td>121.8 (2)</td><td>C28—C29A—H29D</td><td>106.1</td></tr><tr><td>N1—C2—C14</td><td>109.3 (2)</td><td>C30—C29A—H29D</td><td>106.1</td></tr><tr><td>C2—C3—C4</td><td>116.8 (2)</td><td>H29C—C29A—H29D</td><td>106.3</td></tr><tr><td>C2—C3—H3</td><td>121.6</td><td>C29—C30—C31</td><td>115.6 (4)</td></tr><tr><td>C4—C3—H3</td><td>121.6</td><td>C31—C30—C29A</td><td>143.0 (7)</td></tr><tr><td>C3—C4—C12</td><td>120.7 (2)</td><td>C29—C30—H30A</td><td>108.4</td></tr><tr><td>C3—C4—C5</td><td>133.1 (3)</td><td>C31—C30—H30A</td><td>108.4</td></tr><tr><td>C12—C4—C5</td><td>106.2 (2)</td><td>C29—C30—H30B</td><td>108.4</td></tr><tr><td>C10—C5—C6</td><td>118.9 (3)</td><td>C31—C30—H30B</td><td>108.4</td></tr><tr><td>C10—C5—C4</td><td>107.1 (2)</td><td>H30A—C30—H30B</td><td>107.4</td></tr><tr><td>C6—C5—C4</td><td>133.9 (3)</td><td>C31—C30—H30C</td><td>101.2</td></tr><tr><td>O36—C6—C7</td><td>125.7 (3)</td><td>C29A—C30—H30C</td><td>101.2</td></tr><tr><td>O36—C6—C5</td><td>115.4 (2)</td><td>C31—C30—H30D</td><td>101.2</td></tr><tr><td>C7—C6—C5</td><td>118.9 (3)</td><td>C29A—C30—H30D</td><td>101.2</td></tr><tr><td>C6—C7—C8</td><td>121.0 (3)</td><td>H30C—C30—H30D</td><td>104.5</td></tr><tr><td>C6—C7—H7</td><td>119.5</td><td>C32—C31—C30</td><td>119.9 (4)</td></tr><tr><td>C8—C7—H7</td><td>119.5</td><td>C32—C31—H31A</td><td>107.3</td></tr><tr><td>C9—C8—C7</td><td>121.7 (3)</td><td>C30—C31—H31A</td><td>107.3</td></tr><tr><td>C9—C8—H8</td><td>119.1</td><td>C32—C31—H31B</td><td>107.3</td></tr><tr><td>C7—C8—H8</td><td>119.1</td><td>C30—C31—H31B</td><td>107.3</td></tr><tr><td>C8—C9—O38</td><td>127.3 (3)</td><td>H31A—C31—H31B</td><td>106.9</td></tr><tr><td>C8—C9—C10</td><td>117.5 (3)</td><td>C31—C32—C33</td><td>119.2 (4)</td></tr></tbody></table>
<table>
  <tr>
    <td>O38—C9—C10</td>
    <td>115.2 (3)</td>
  </tr>
  <tr>
    <td>N11—C10—C9</td>
    <td>128.4 (3)</td>
  </tr>
  <tr>
    <td>N11—C10—C5</td>
    <td>109.6 (2)</td>
  </tr>
  <tr>
    <td>C9—C10—C5</td>
    <td>121.8 (3)</td>
  </tr>
  <tr>
    <td>C10—N11—C12</td>
    <td>108.3 (2)</td>
  </tr>
  <tr>
    <td>C10—N11—H11</td>
    <td>125.8</td>
  </tr>
  <tr>
    <td>C12—N11—H11</td>
    <td>125.8</td>
  </tr>
  <tr>
    <td>C13—C12—N11</td>
    <td>128.9 (3)</td>
  </tr>
  <tr>
    <td>C13—C12—C4</td>
    <td>122.3 (2)</td>
  </tr>
  <tr>
    <td>N11—C12—C4</td>
    <td>108.7 (2)</td>
  </tr>
  <tr>
    <td>C12—C13—C14</td>
    <td>116.9 (2)</td>
  </tr>
  <tr>
    <td>C12—C13—H13</td>
    <td>121.5</td>
  </tr>
  <tr>
    <td>C14—C13—H13</td>
    <td>121.5</td>
  </tr>
  <tr>
    <td>C13—C14—C2</td>
    <td>121.2 (2)</td>
  </tr>
  <tr>
    <td>C13—C14—C15</td>
    <td>132.0 (2)</td>
  </tr>
  <tr>
    <td>C2—C14—C15</td>
    <td>106.9 (2)</td>
  </tr>
  <tr>
    <td>C16—C15—C27</td>
    <td>121.2 (2)</td>
  </tr>
  <tr>
    <td>C16—C15—C14</td>
    <td>132.1 (2)</td>
  </tr>
  <tr>
    <td>C27—C15—C14</td>
    <td>106.6 (2)</td>
  </tr>
  <tr>
    <td>C17—C16—C15</td>
    <td>116.6 (3)</td>
  </tr>
  <tr>
    <td>C17—C16—H16</td>
    <td>121.7</td>
  </tr>
  <tr>
    <td>C15—C16—H16</td>
    <td>121.7</td>
  </tr>
  <tr>
    <td>C16—C17—N18</td>
    <td>127.7 (3)</td>
  </tr>
  <tr>
    <td>C16—C17—C25</td>
    <td>123.5 (3)</td>
  </tr>
  <tr>
    <td>N18—C17—C25</td>
    <td>108.8 (2)</td>
  </tr>
  <tr>
    <td>C19—N18—C17</td>
    <td>107.9 (3)</td>
  </tr>
  <tr>
    <td>C19—N18—H18</td>
    <td>134.9</td>
  </tr>
  <tr>
    <td>C17—N18—H18</td>
    <td>114.9</td>
  </tr>
  <tr>
    <td>N18—C19—C24</td>
    <td>110.6 (3)</td>
  </tr>
  <tr>
    <td>N18—C19—C20</td>
    <td>126.8 (3)</td>
  </tr>
  <tr>
    <td>C24—C19—C20</td>
    <td>122.6 (3)</td>
  </tr>
  <tr>
    <td>O40—C20—C21</td>
    <td>128.5 (3)</td>
  </tr>
  <tr>
    <td>O40—C20—C19</td>
    <td>114.2 (3)</td>
  </tr>
  <tr>
    <td>C21—C20—C19</td>
    <td>117.3 (4)</td>
  </tr>
  <tr>
    <td>C20—C21—C22</td>
    <td>121.0 (4)</td>
  </tr>
  <tr>
    <td>C20—C21—H21</td>
    <td>119.5</td>
  </tr>
  <tr>
    <td>C22—C21—H21</td>
    <td>119.5</td>
  </tr>
  <tr>
    <td>C21—C22—C23</td>
    <td>123.0 (4)</td>
  </tr>
  <tr>
    <td>C21—C22—H22</td>
    <td>118.5</td>
  </tr>
  <tr>
    <td>C23—C22—H22</td>
    <td>118.5</td>
  </tr>
  <tr>
    <td>O42—C23—C22</td>
    <td>126.7 (4)</td>
  </tr>
  <tr>
    <td>O42—C23—C24</td>
    <td>116.1 (3)</td>
  </tr>
  <tr>
    <td>C22—C23—C24</td>
    <td>117.2 (4)</td>
  </tr>
  <tr>
    <td>C19—C24—C23</td>
    <td>118.9 (3)</td>
  </tr>
  <tr>
    <td>C19—C24—C25</td>
    <td>106.2 (3)</td>
  </tr>
  <tr>
    <td>C23—C24—C25</td>
    <td>134.9 (4)</td>
  </tr>
  <tr>
    <td>C26—C25—C17</td>
    <td>119.7 (2)</td>
  </tr>
  <tr>
    <td>C26—C25—C24</td>
    <td>133.8 (3)</td>
  </tr>
</table>

<table>
  <tr>
    <td>C31—C32—H32A</td>
    <td>107.5</td>
  </tr>
  <tr>
    <td>C33—C32—H32A</td>
    <td>107.5</td>
  </tr>
  <tr>
    <td>C31—C32—H32B</td>
    <td>107.5</td>
  </tr>
  <tr>
    <td>C33—C32—H32B</td>
    <td>107.5</td>
  </tr>
  <tr>
    <td>H32A—C32—H32B</td>
    <td>107.0</td>
  </tr>
  <tr>
    <td>C34—C33—C32</td>
    <td>121.7 (5)</td>
  </tr>
  <tr>
    <td>C34—C33—H33A</td>
    <td>106.9</td>
  </tr>
  <tr>
    <td>C32—C33—H33A</td>
    <td>106.9</td>
  </tr>
  <tr>
    <td>C34—C33—H33B</td>
    <td>106.9</td>
  </tr>
  <tr>
    <td>C32—C33—H33B</td>
    <td>106.9</td>
  </tr>
  <tr>
    <td>H33A—C33—H33B</td>
    <td>106.7</td>
  </tr>
  <tr>
    <td>C35A—C34—C33</td>
    <td>117.9 (11)</td>
  </tr>
  <tr>
    <td>C35—C34—C33</td>
    <td>118.2 (7)</td>
  </tr>
  <tr>
    <td>C35—C34—H34A</td>
    <td>107.7</td>
  </tr>
  <tr>
    <td>C33—C34—H34A</td>
    <td>107.7</td>
  </tr>
  <tr>
    <td>C35—C34—H34B</td>
    <td>107.7</td>
  </tr>
  <tr>
    <td>C33—C34—H34B</td>
    <td>107.8</td>
  </tr>
  <tr>
    <td>H34A—C34—H34B</td>
    <td>107.1</td>
  </tr>
  <tr>
    <td>C35A—C34—H34C</td>
    <td>107.8</td>
  </tr>
  <tr>
    <td>C33—C34—H34C</td>
    <td>107.8</td>
  </tr>
  <tr>
    <td>C35A—C34—H34D</td>
    <td>107.8</td>
  </tr>
  <tr>
    <td>C33—C34—H34D</td>
    <td>107.8</td>
  </tr>
  <tr>
    <td>H34C—C34—H34D</td>
    <td>107.2</td>
  </tr>
  <tr>
    <td>C34—C35—H35A</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>C34—C35—H35B</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>H35A—C35—H35B</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>C34—C35—H35C</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>H35A—C35—H35C</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>H35B—C35—H35C</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>C34—C35A—H35D</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>C34—C35A—H35E</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>H35D—C35A—H35E</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>C34—C35A—H35F</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>H35D—C35A—H35F</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>H35E—C35A—H35F</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>C6—O36—C37</td>
    <td>116.7 (2)</td>
  </tr>
  <tr>
    <td>O36—C37—H37A</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>O36—C37—H37B</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>H37A—C37—H37B</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>O36—C37—H37C</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>H37A—C37—H37C</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>H37B—C37—H37C</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>C9—O38—C39</td>
    <td>117.2 (3)</td>
  </tr>
  <tr>
    <td>O38—C39—H39A</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>O38—C39—H39B</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>H39A—C39—H39B</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>O38—C39—H39C</td>
    <td>109.5</td>
  </tr>
  <tr>
    <td>H39A—C39—H39C</td>
    <td>109.5</td>
  </tr>
</table>
<table><tr><td>O38—C9—C10</td><td>115.2 (3)</td></tr><tr><td>N11—C10—C9</td><td>128.4 (3)</td></tr><tr><td>N11—C10—C5</td><td>109.6 (2)</td></tr><tr><td>C9—C10—C5</td><td>121.8 (3)</td></tr><tr><td>C10—N11—C12</td><td>108.3 (2)</td></tr><tr><td>C10—N11—H11</td><td>125.8</td></tr><tr><td>C12—N11—H11</td><td>125.8</td></tr><tr><td>C13—C12—N11</td><td>128.9 (3)</td></tr><tr><td>C13—C12—C4</td><td>122.3 (2)</td></tr><tr><td>N11—C12—C4</td><td>108.7 (2)</td></tr><tr><td>C12—C13—C14</td><td>116.9 (2)</td></tr><tr><td>C12—C13—H13</td><td>121.5</td></tr><tr><td>C14—C13—H13</td><td>121.5</td></tr><tr><td>C13—C14—C2</td><td>121.2 (2)</td></tr><tr><td>C13—C14—C15</td><td>132.0 (2)</td></tr><tr><td>C2—C14—C15</td><td>106.9 (2)</td></tr><tr><td>C16—C15—C27</td><td>121.2 (2)</td></tr><tr><td>C16—C15—C14</td><td>132.1 (2)</td></tr><tr><td>C27—C15—C14</td><td>106.6 (2)</td></tr><tr><td>C17—C16—C15</td><td>116.6 (3)</td></tr><tr><td>C17—C16—H16</td><td>121.7</td></tr><tr><td>C15—C16—H16</td><td>121.7</td></tr><tr><td>C16—C17—N18</td><td>127.7 (3)</td></tr><tr><td>C16—C17—C25</td><td>123.5 (3)</td></tr><tr><td>N18—C17—C25</td><td>108.8 (2)</td></tr><tr><td>C19—N18—C17</td><td>107.9 (3)</td></tr><tr><td>C19—N18—H18</td><td>134.9</td></tr><tr><td>C17—N18—H18</td><td>114.9</td></tr><tr><td>N18—C19—C24</td><td>110.6 (3)</td></tr><tr><td>N18—C19—C20</td><td>126.8 (3)</td></tr><tr><td>C24—C19—C20</td><td>122.6 (3)</td></tr><tr><td>O40—C20—C21</td><td>128.5 (3)</td></tr><tr><td>O40—C20—C19</td><td>114.2 (3)</td></tr><tr><td>C21—C20—C19</td><td>117.3 (4)</td></tr><tr><td>C20—C21—C22</td><td>121.0 (4)</td></tr><tr><td>C20—C21—H21</td><td>119.5</td></tr><tr><td>C22—C21—H21</td><td>119.5</td></tr><tr><td>C21—C22—C23</td><td>123.0 (4)</td></tr><tr><td>C21—C22—H22</td><td>118.5</td></tr><tr><td>C23—C22—H22</td><td>118.5</td></tr><tr><td>O42—C23—C22</td><td>126.7 (4)</td></tr><tr><td>O42—C23—C24</td><td>116.1 (3)</td></tr><tr><td>C22—C23—C24</td><td>117.2 (4)</td></tr><tr><td>C19—C24—C23</td><td>118.9 (3)</td></tr><tr><td>C19—C24—C25</td><td>106.2 (3)</td></tr><tr><td>C23—C24—C25</td><td>134.9 (4)</td></tr><tr><td>C26—C25—C17</td><td>119.7 (2)</td></tr><tr><td>C26—C25—C24</td><td>133.8 (3)</td></tr></table>

<table><tr><td>C31—C32—H32A</td><td>107.5</td></tr><tr><td>C33—C32—H32A</td><td>107.5</td></tr><tr><td>C31—C32—H32B</td><td>107.5</td></tr><tr><td>C33—C32—H32B</td><td>107.5</td></tr><tr><td>H32A—C32—H32B</td><td>107.0</td></tr><tr><td>C34—C33—C32</td><td>121.7 (5)</td></tr><tr><td>C34—C33—H33A</td><td>106.9</td></tr><tr><td>C32—C33—H33A</td><td>106.9</td></tr><tr><td>C34—C33—H33B</td><td>106.9</td></tr><tr><td>C32—C33—H33B</td><td>106.9</td></tr><tr><td>H33A—C33—H33B</td><td>106.7</td></tr><tr><td>C35A—C34—C33</td><td>117.9 (11)</td></tr><tr><td>C35—C34—C33</td><td>118.2 (7)</td></tr><tr><td>C35—C34—H34A</td><td>107.7</td></tr><tr><td>C33—C34—H34A</td><td>107.7</td></tr><tr><td>C35—C34—H34B</td><td>107.7</td></tr><tr><td>C33—C34—H34B</td><td>107.8</td></tr><tr><td>H34A—C34—H34B</td><td>107.1</td></tr><tr><td>C35A—C34—H34C</td><td>107.8</td></tr><tr><td>C33—C34—H34C</td><td>107.8</td></tr><tr><td>C35A—C34—H34D</td><td>107.8</td></tr><tr><td>C33—C34—H34D</td><td>107.8</td></tr><tr><td>H34C—C34—H34D</td><td>107.2</td></tr><tr><td>C34—C35—H35A</td><td>109.5</td></tr><tr><td>C34—C35—H35B</td><td>109.5</td></tr><tr><td>H35A—C35—H35B</td><td>109.5</td></tr><tr><td>C34—C35—H35C</td><td>109.5</td></tr><tr><td>H35A—C35—H35C</td><td>109.5</td></tr><tr><td>H35B—C35—H35C</td><td>109.5</td></tr><tr><td>C34—C35A—H35D</td><td>109.5</td></tr><tr><td>C34—C35A—H35E</td><td>109.5</td></tr><tr><td>H35D—C35A—H35E</td><td>109.5</td></tr><tr><td>C34—C35A—H35F</td><td>109.5</td></tr><tr><td>H35D—C35A—H35F</td><td>109.5</td></tr><tr><td>H35E—C35A—H35F</td><td>109.5</td></tr><tr><td>C6—O36—C37</td><td>116.7 (2)</td></tr><tr><td>O36—C37—H37A</td><td>109.5</td></tr><tr><td>O36—C37—H37B</td><td>109.5</td></tr><tr><td>H37A—C37—H37B</td><td>109.5</td></tr><tr><td>O36—C37—H37C</td><td>109.5</td></tr><tr><td>H37A—C37—H37C</td><td>109.5</td></tr><tr><td>H37B—C37—H37C</td><td>109.5</td></tr><tr><td>C9—O38—C39</td><td>117.2 (3)</td></tr><tr><td>O38—C39—H39A</td><td>109.5</td></tr><tr><td>O38—C39—H39B</td><td>109.5</td></tr><tr><td>H39A—C39—H39B</td><td>109.5</td></tr><tr><td>O38—C39—H39C</td><td>109.5</td></tr><tr><td>H39A—C39—H39C</td><td>109.5</td></tr></table>
C17—C25—C24 106.4 (3)
C27—C26—C25 117.2 (3)
C27—C26—H26 121.4
C25—C26—H26 121.4
C26—C27—N1 129.5 (3)
C26—C27—C15 121.7 (3)
N1—C27—C15 108.7 (2)
C29A—C28—N1 125.8 (8)
N1—C28—C29 110.4 (3)
N1—C28—H28A 109.6
C29—C28—H28A 109.6
N1—C28—H28B 109.6
C29—C28—H28B 109.6
H28A—C28—H28B 108.1
C29A—C28—H28C 105.9
N1—C28—H28C 105.9
C29A—C28—H28D 105.9
N1—C28—H28D 105.9
H28C—C28—H28D 106.2
C30—C29—C28 116.1 (3)
C30—C29—H29A 108.3
C28—C29—H29A 108.3
C30—C29—H29B 108.3
C28—C29—H29B 108.3

C27—N1—C2—C3 174.3 (2)
C28—N1—C2—C3 —19.3 (4)
C27—N1—C2—C14 —1.0 (3)
C28—N1—C2—C14 165.3 (3)
N1—C2—C3—C4 —177.3 (2)
C14—C2—C3—C4 —2.4 (4)
C2—C3—C4—C12 —1.9 (3)
C2—C3—C4—C5 180.0 (3)
C3—C4—C5—C10 175.7 (3)
C12—C4—C5—C10 —2.7 (3)
C3—C4—C5—C6 —1.1 (5)
C12—C4—C5—C6 —179.5 (3)
C10—C5—C6—O36 —178.9 (2)
C4—C5—C6—O36 —2.4 (5)
C10—C5—C6—C7 1.0 (4)
C4—C5—C6—C7 177.4 (3)
O36—C6—C7—C8 176.4 (3)
C5—C6—C7—C8 —3.4 (5)
C6—C7—C8—C9 2.4 (6)
C7—C8—C9—O38 —178.6 (3)
C7—C8—C9—C10 1.1 (6)
C8—C9—C10—N11 —179.7 (3)
O38—C9—C10—N11 0.0 (5)

H39B—C39—H39C 109.5
C20—O40—C41 115.4 (3)
O40—C41—H41A 109.5
O40—C41—H41B 109.5
H41A—C41—H41B 109.5
O40—C41—H41C 109.5
H41A—C41—H41C 109.5
H41B—C41—H41C 109.5
C23—O42—C43 112.0 (6)
C23—O42—C43A 125.5 (8)
O42—C43—H43A 109.5
O42—C43—H43B 109.5
H43A—C43—H43B 109.5
O42—C43—H43C 109.5
H43A—C43—H43C 109.5
H43B—C43—H43C 109.5
O42—C43A—H43D 109.5
O42—C43A—H43E 109.5
H43D—C43A—H43E 109.5
O42—C43A—H43F 109.5
H43D—C43A—H43F 109.5
H43E—C43A—H43F 109.5
H1W—O1W—H2W 109.4

N18—C19—C20—C21 —179.1 (3)
C24—C19—C20—C21 0.9 (4)
O40—C20—C21—C22 179.9 (3)
C19—C20—C21—C22 —1.1 (5)
C20—C21—C22—C23 1.1 (6)
C21—C22—C23—O42 —179.7 (3)
C21—C22—C23—C24 —0.8 (5)
N18—C19—C24—C23 179.4 (3)
C20—C19—C24—C23 —0.7 (4)
N18—C19—C24—C25 —0.2 (3)
C20—C19—C24—C25 179.8 (2)
O42—C23—C24—C19 179.6 (3)
C22—C23—C24—C19 0.6 (4)
O42—C23—C24—C25 —1.1 (5)
C22—C23—C24—C25 179.9 (3)
C16—C17—C25—C26 —0.1 (4)
N18—C17—C25—C26 —179.4 (2)
C16—C17—C25—C24 179.7 (2)
N18—C17—C25—C24 0.4 (3)
C19—C24—C25—C26 179.6 (3)
C23—C24—C25—C26 0.2 (6)
C19—C24—C25—C17 —0.1 (3)
C23—C24—C25—C17 —179.5 (3)
C17—C25—C24 106.4 (3)
C27—C26—C25 117.2 (3)
C27—C26—H26 121.4
C25—C26—H26 121.4
C26—C27—N1 129.5 (3)
C26—C27—C15 121.7 (3)
N1—C27—C15 108.7 (2)
C29A—C28—N1 125.8 (8)
N1—C28—C29 110.4 (3)
N1—C28—H28A 109.6
C29—C28—H28A 109.6
N1—C28—H28B 109.6
C29—C28—H28B 109.6
H28A—C28—H28B 108.1
C29A—C28—H28C 105.9
N1—C28—H28C 105.9
C29A—C28—H28D 105.9
N1—C28—H28D 105.9
H28C—C28—H28D 106.2
C30—C29—C28 116.1 (3)
C30—C29—H29A 108.3
C28—C29—H29A 108.3
C30—C29—H29B 108.3
C28—C29—H29B 108.3

C27—N1—C2—C3 174.3 (2)
C28—N1—C2—C3 —19.3 (4)
C27—N1—C2—C14 —1.0 (3)
C28—N1—C2—C14 165.3 (3)
N1—C2—C3—C4 —177.3 (2)
C14—C2—C3—C4 —2.4 (4)
C2—C3—C4—C12 —1.9 (3)
C2—C3—C4—C5 180.0 (3)
C3—C4—C5—C10 175.7 (3)
C12—C4—C5—C10 —2.7 (3)
C3—C4—C5—C6 —1.1 (5)
C12—C4—C5—C6 —179.5 (3)
C10—C5—C6—O36 —178.9 (2)
C4—C5—C6—O36 —2.4 (5)
C10—C5—C6—C7 1.0 (4)
C4—C5—C6—C7 177.4 (3)
O36—C6—C7—C8 176.4 (3)
C5—C6—C7—C8 —3.4 (5)
C6—C7—C8—C9 2.4 (6)
C7—C8—C9—O38 —178.6 (3)
C7—C8—C9—C10 1.1 (6)
C8—C9—C10—N11 —179.7 (3)
O38—C9—C10—N11 0.0 (5)

H39B—C39—H39C 109.5
C20—O40—C41 115.4 (3)
O40—C41—H41A 109.5
O40—C41—H41B 109.5
H41A—C41—H41B 109.5
O40—C41—H41C 109.5
H41A—C41—H41C 109.5
H41B—C41—H41C 109.5
C23—O42—C43 112.0 (6)
C23—O42—C43A 125.5 (8)
O42—C43—H43A 109.5
O42—C43—H43B 109.5
H43A—C43—H43B 109.5
O42—C43—H43C 109.5
H43A—C43—H43C 109.5
H43B—C43—H43C 109.5
O42—C43A—H43D 109.5
O42—C43A—H43E 109.5
H43D—C43A—H43E 109.5
O42—C43A—H43F 109.5
H43D—C43A—H43F 109.5
H43E—C43A—H43F 109.5
H1W—O1W—H2W 109.4

N18—C19—C20—C21 —179.1 (3)
C24—C19—C20—C21 0.9 (4)
O40—C20—C21—C22 179.9 (3)
C19—C20—C21—C22 —1.1 (5)
C20—C21—C22—C23 1.1 (6)
C21—C22—C23—O42 —179.7 (3)
C21—C22—C23—C24 —0.8 (5)
N18—C19—C24—C23 179.4 (3)
C20—C19—C24—C23 —0.7 (4)
N18—C19—C24—C25 —0.2 (3)
C20—C19—C24—C25 179.8 (2)
O42—C23—C24—C19 179.6 (3)
C22—C23—C24—C19 0.6 (4)
O42—C23—C24—C25 —1.1 (5)
C22—C23—C24—C25 179.9 (3)
C16—C17—C25—C26 —0.1 (4)
N18—C17—C25—C26 —179.4 (2)
C16—C17—C25—C24 179.7 (2)
N18—C17—C25—C24 0.4 (3)
C19—C24—C25—C26 179.6 (3)
C23—C24—C25—C26 0.2 (6)
C19—C24—C25—C17 —0.1 (3)
C23—C24—C25—C17 —179.5 (3)
<table><caption>Hydrogen-bond geometry (Å, °)</caption><tr><td>C8—C9—C10—C5</td><td>-3.5 (5)</td><td>C17—C25—C26—C27</td><td>1.0 (4)</td></tr><tr><td>O38—C9—C10—C5</td><td>176.2 (3)</td><td>C24—C25—C26—C27</td><td>-178.7 (3)</td></tr><tr><td>C6—C5—C10—N11</td><td>179.3 (2)</td><td>C25—C26—C27—N1</td><td>175.9 (2)</td></tr><tr><td>C4—C5—C10—N11</td><td>2.0 (3)</td><td>C25—C26—C27—C15</td><td>-1.8 (4)</td></tr><tr><td>C6—C5—C10—C9</td><td>2.5 (4)</td><td>C2—N1—C27—C26</td><td>-177.5 (3)</td></tr><tr><td>C4—C5—C10—C9</td><td>-174.8 (3)</td><td>C28—N1—C27—C26</td><td>15.8 (4)</td></tr><tr><td>C9—C10—N11—C12</td><td>176.1 (3)</td><td>C2—N1—C27—C15</td><td>0.4 (3)</td></tr><tr><td>C5—C10—N11—C12</td><td>-0.5 (3)</td><td>C28—N1—C27—C15</td><td>-166.3 (2)</td></tr><tr><td>C10—N11—C12—C13</td><td>178.1 (3)</td><td>C16—C15—C27—C26</td><td>1.6 (4)</td></tr><tr><td>C10—N11—C12—C4</td><td>-1.3 (3)</td><td>C14—C15—C27—C26</td><td>178.5 (2)</td></tr><tr><td>C3—C4—C12—C13</td><td>4.4 (4)</td><td>C16—C15—C27—N1</td><td>-176.4 (2)</td></tr><tr><td>C5—C4—C12—C13</td><td>-177.0 (2)</td><td>C14—C15—C27—N1</td><td>0.4 (3)</td></tr><tr><td>C3—C4—C12—N11</td><td>-176.2 (2)</td><td>C2—N1—C28—C29A</td><td>-45.1 (12)</td></tr><tr><td>C5—C4—C12—N11</td><td>2.4 (3)</td><td>C27—N1—C28—C29A</td><td>119.3 (12)</td></tr><tr><td>N11—C12—C13—C14</td><td>178.4 (2)</td><td>C2—N1—C28—C29</td><td>-88.8 (3)</td></tr><tr><td>C4—C12—C13—C14</td><td>-2.3 (4)</td><td>C27—N1—C28—C29</td><td>75.5 (3)</td></tr><tr><td>C12—C13—C14—C2</td><td>-2.0 (3)</td><td>N1—C28—C29—C30</td><td>71.9 (4)</td></tr><tr><td>C12—C13—C14—C15</td><td>176.7 (2)</td><td>N1—C28—C29A—C30</td><td>-30 (2)</td></tr><tr><td>C3—C2—C14—C13</td><td>4.5 (4)</td><td>C28—C29—C30—C31</td><td>-176.3 (3)</td></tr><tr><td>N1—C2—C14—C13</td><td>-179.7 (2)</td><td>C28—C29A—C30—C31</td><td>-121.9 (13)</td></tr><tr><td>C3—C2—C14—C15</td><td>-174.5 (2)</td><td>C29—C30—C31—C32</td><td>-179.9 (4)</td></tr><tr><td>N1—C2—C14—C15</td><td>1.3 (3)</td><td>C29A—C30—C31—C32</td><td>-139.7 (14)</td></tr><tr><td>C13—C14—C15—C16</td><td>-3.5 (5)</td><td>C30—C31—C32—C33</td><td>176.6 (4)</td></tr><tr><td>C2—C14—C15—C16</td><td>175.4 (3)</td><td>C31—C32—C33—C34</td><td>-177.4 (5)</td></tr><tr><td>C13—C14—C15—C27</td><td>-179.8 (2)</td><td>C32—C33—C34—C35A</td><td>-60.1 (12)</td></tr><tr><td>C2—C14—C15—C27</td><td>-1.0 (3)</td><td>C32—C33—C34—C35</td><td>172.8 (6)</td></tr><tr><td>C27—C15—C16—C17</td><td>-0.7 (4)</td><td>C7—C6—O36—C37</td><td>2.9 (5)</td></tr><tr><td>C14—C15—C16—C17</td><td>-176.6 (2)</td><td>C5—C6—O36—C37</td><td>-177.3 (2)</td></tr><tr><td>C15—C16—C17—N18</td><td>179.1 (2)</td><td>C8—C9—O38—C39</td><td>14.1 (5)</td></tr><tr><td>C15—C16—C17—C25</td><td>-0.1 (4)</td><td>C10—C9—O38—C39</td><td>-165.6 (3)</td></tr><tr><td>C16—C17—N18—C19</td><td>-179.7 (3)</td><td>C21—C20—O40—C41</td><td>-10.8 (5)</td></tr><tr><td>C25—C17—N18—C19</td><td>-0.5 (3)</td><td>C19—C20—O40—C41</td><td>170.2 (3)</td></tr><tr><td>C17—N18—C19—C24</td><td>0.4 (3)</td><td>C22—C23—O42—C43</td><td>1.7 (6)</td></tr><tr><td>C17—N18—C19—C20</td><td>-179.6 (3)</td><td>C24—C23—O42—C43</td><td>-177.2 (5)</td></tr><tr><td>N18—C19—C20—O40</td><td>0.0 (4)</td><td>C22—C23—O42—C43A</td><td>-28.2 (8)</td></tr><tr><td>C24—C19—C20—O40</td><td>-180.0 (3)</td><td>C24—C23—O42—C43A</td><td>152.9 (7)</td></tr></table>

<table><thead><tr><th>D—H···A</th><th>D—H</th><th>H···A</th><th>D···A</th><th>D—H···A</th></tr></thead><tbody><tr><td>N11—H11···O1W</td><td>0.88</td><td>2.03</td><td>2.879 (5)</td><td>162</td></tr><tr><td>N11—H11···O1W<sup>A</sup></td><td>0.88</td><td>2.45</td><td>3.238 (6)</td><td>149</td></tr><tr><td>N18—H18···O36<sup>i</sup></td><td>1.09</td><td>2.03</td><td>3.068 (3)</td><td>157</td></tr><tr><td>O1W—H1W···N11</td><td>0.84</td><td>2.43</td><td>2.879 (5)</td><td>114</td></tr><tr><td>O1W—H1W···O38</td><td>0.84</td><td>2.41</td><td>2.900 (6)</td><td>118</td></tr><tr><td>O1W—H2W···O38<sup>i</sup></td><td>0.75</td><td>2.48</td><td>3.181 (6)</td><td>158</td></tr></tbody></table>

Symmetry code: (i) x-y, x, -z.
<table><caption>Hydrogen-bond geometry (Å, °)</caption><tr><td>C8—C9—C10—C5</td><td>-3.5 (5)</td><td>C17—C25—C26—C27</td><td>1.0 (4)</td></tr><tr><td>O38—C9—C10—C5</td><td>176.2 (3)</td><td>C24—C25—C26—C27</td><td>-178.7 (3)</td></tr><tr><td>C6—C5—C10—N11</td><td>179.3 (2)</td><td>C25—C26—C27—N1</td><td>175.9 (2)</td></tr><tr><td>C4—C5—C10—N11</td><td>2.0 (3)</td><td>C25—C26—C27—C15</td><td>-1.8 (4)</td></tr><tr><td>C6—C5—C10—C9</td><td>2.5 (4)</td><td>C2—N1—C27—C26</td><td>-177.5 (3)</td></tr><tr><td>C4—C5—C10—C9</td><td>-174.8 (3)</td><td>C28—N1—C27—C26</td><td>15.8 (4)</td></tr><tr><td>C9—C10—N11—C12</td><td>176.1 (3)</td><td>C2—N1—C27—C15</td><td>0.4 (3)</td></tr><tr><td>C5—C10—N11—C12</td><td>-0.5 (3)</td><td>C28—N1—C27—C15</td><td>-166.3 (2)</td></tr><tr><td>C10—N11—C12—C13</td><td>178.1 (3)</td><td>C16—C15—C27—C26</td><td>1.6 (4)</td></tr><tr><td>C10—N11—C12—C4</td><td>-1.3 (3)</td><td>C14—C15—C27—C26</td><td>178.5 (2)</td></tr><tr><td>C3—C4—C12—C13</td><td>4.4 (4)</td><td>C16—C15—C27—N1</td><td>-176.4 (2)</td></tr><tr><td>C5—C4—C12—C13</td><td>-177.0 (2)</td><td>C14—C15—C27—N1</td><td>0.4 (3)</td></tr><tr><td>C3—C4—C12—N11</td><td>-176.2 (2)</td><td>C2—N1—C28—C29A</td><td>-45.1 (12)</td></tr><tr><td>C5—C4—C12—N11</td><td>2.4 (3)</td><td>C27—N1—C28—C29A</td><td>119.3 (12)</td></tr><tr><td>N11—C12—C13—C14</td><td>178.4 (2)</td><td>C2—N1—C28—C29</td><td>-88.8 (3)</td></tr><tr><td>C4—C12—C13—C14</td><td>-2.3 (4)</td><td>C27—N1—C28—C29</td><td>75.5 (3)</td></tr><tr><td>C12—C13—C14—C2</td><td>-2.0 (3)</td><td>N1—C28—C29—C30</td><td>71.9 (4)</td></tr><tr><td>C12—C13—C14—C15</td><td>176.7 (2)</td><td>N1—C28—C29A—C30</td><td>-30 (2)</td></tr><tr><td>C3—C2—C14—C13</td><td>4.5 (4)</td><td>C28—C29—C30—C31</td><td>-176.3 (3)</td></tr><tr><td>N1—C2—C14—C13</td><td>-179.7 (2)</td><td>C28—C29A—C30—C31</td><td>-121.9 (13)</td></tr><tr><td>C3—C2—C14—C15</td><td>-174.5 (2)</td><td>C29—C30—C31—C32</td><td>-179.9 (4)</td></tr><tr><td>N1—C2—C14—C15</td><td>1.3 (3)</td><td>C29A—C30—C31—C32</td><td>-139.7 (14)</td></tr><tr><td>C13—C14—C15—C16</td><td>-3.5 (5)</td><td>C30—C31—C32—C33</td><td>176.6 (4)</td></tr><tr><td>C2—C14—C15—C16</td><td>175.4 (3)</td><td>C31—C32—C33—C34</td><td>-177.4 (5)</td></tr><tr><td>C13—C14—C15—C27</td><td>-179.8 (2)</td><td>C32—C33—C34—C35A</td><td>-60.1 (12)</td></tr><tr><td>C2—C14—C15—C27</td><td>-1.0 (3)</td><td>C32—C33—C34—C35</td><td>172.8 (6)</td></tr><tr><td>C27—C15—C16—C17</td><td>-0.7 (4)</td><td>C7—C6—O36—C37</td><td>2.9 (5)</td></tr><tr><td>C14—C15—C16—C17</td><td>-176.6 (2)</td><td>C5—C6—O36—C37</td><td>-177.3 (2)</td></tr><tr><td>C15—C16—C17—N18</td><td>179.1 (2)</td><td>C8—C9—O38—C39</td><td>14.1 (5)</td></tr><tr><td>C15—C16—C17—C25</td><td>-0.1 (4)</td><td>C10—C9—O38—C39</td><td>-165.6 (3)</td></tr><tr><td>C16—C17—N18—C19</td><td>-179.7 (3)</td><td>C21—C20—O40—C41</td><td>-10.8 (5)</td></tr><tr><td>C25—C17—N18—C19</td><td>-0.5 (3)</td><td>C19—C20—O40—C41</td><td>170.2 (3)</td></tr><tr><td>C17—N18—C19—C24</td><td>0.4 (3)</td><td>C22—C23—O42—C43</td><td>1.7 (6)</td></tr><tr><td>C17—N18—C19—C20</td><td>-179.6 (3)</td><td>C24—C23—O42—C43</td><td>-177.2 (5)</td></tr><tr><td>N18—C19—C20—O40</td><td>0.0 (4)</td><td>C22—C23—O42—C43A</td><td>-28.2 (8)</td></tr><tr><td>C24—C19—C20—O40</td><td>-180.0 (3)</td><td>C24—C23—O42—C43A</td><td>152.9 (7)</td></tr></table>

<table><thead><tr><th>D—H···A</th><th>D—H</th><th>H···A</th><th>D···A</th><th>D—H···A</th></tr></thead><tbody><tr><td>N11—H11···O1W</td><td>0.88</td><td>2.03</td><td>2.879 (5)</td><td>162</td></tr><tr><td>N11—H11···O1W<sup>A</sup></td><td>0.88</td><td>2.45</td><td>3.238 (6)</td><td>149</td></tr><tr><td>N18—H18···O36<sup>i</sup></td><td>1.09</td><td>2.03</td><td>3.068 (3)</td><td>157</td></tr><tr><td>O1W—H1W···N11</td><td>0.84</td><td>2.43</td><td>2.879 (5)</td><td>114</td></tr><tr><td>O1W—H1W···O38</td><td>0.84</td><td>2.41</td><td>2.900 (6)</td><td>118</td></tr><tr><td>O1W—H2W···O38<sup>i</sup></td><td>0.75</td><td>2.48</td><td>3.181 (6)</td><td>158</td></tr></tbody></table>

Symmetry code: (i) x-y, x, -z.