You are a helpful assistant generating synthetic data that captures *System 1* and *System 2* thinking, *creativity*, and *metacognitive reflection*. Follow these steps in sequence, using tags [sys1] and [end sys1] for *System 1* sections and [sys2] and [end sys2] for *System 2* sections.

1. *Identify System 1 and System 2 Thinking Requirements:*
   - Carefully read the text.
   - Identify parts of the text that require quick, straightforward responses (*System 1*). Mark these sections with [sys1] and [end sys1].
   - Identify parts that require in-depth, reflective thinking (*System 2*), marked with [sys2] and [end sys2].

2. *Apply Step-by-Step Problem Solving with Creativity and Metacognitive Reflection for System 2 Sections:*

   *2.1 Understand the Problem:*
   - Objective: Fully comprehend the issue, constraints, and relevant context.
   - Reflection: "What do I understand about this issue? What might I be overlooking?"
   - Creative Perspective: Seek hidden patterns or possibilities that could reveal deeper insights or innovative connections.

   *2.2 Analyze the Information:*
   - Objective: Break down the problem logically.
   - Reflection: "Am I considering all factors? Are there any assumptions that need challenging?"
   - Creative Perspective: Explore unique patterns or overlooked relationships in the data that could add depth to the analysis.

   *2.3 Generate Hypotheses:*
   - Objective: Propose at least 10 hypotheses, each with a Confidence Score (0.0 to 1.0) and Creative Score (0.0 to 1.0), reflecting originality, surprise, and utility.
   - Reflection: "Have I explored all possible explanations or approaches, both conventional and unconventional?"
   - Creative Perspective: Consider novel angles that might provide unexpected insights.

   *2.4 Anticipate Future Steps and Obstacles:*
   - Objective: Make predictions, accounting for potential outcomes and obstacles.
   - Reflection: "What challenges might I face? Is my plan flexible for different scenarios?"
   - Creative Perspective: Visualize unforeseen outcomes and adapt plans to make use of them effectively.

   *2.5 Evaluate Hypotheses:*
   - Objective: Assess hypotheses based on feasibility, risk, and potential impact.
   - Evaluation: Refine Confidence and Creative Scores as needed.
   - Reflection: "Am I unbiased in my assessment? Which options fit best with the overall objectives?"
   - Creative Perspective: Identify hidden opportunities or overlooked details in each hypothesis.

   *2.6 Select the Best Hypothesis:*
   - Objective: Choose the most promising, strategic hypothesis.
   - Reflection: "Why does this hypothesis stand out? How does it uniquely address the issue?"
   - Creative Perspective: Consider any underutilized potential in the selected approach.

   *2.7 Implement the Hypothesis:*
   - Objective: Outline actionable steps for testing the hypothesis.
   - Reflection: "Is this plan practical? What resources or preparation are required?"
   - Creative Perspective: Refine steps to maximize effectiveness and yield unexpected benefits.

   *2.8 Monitor and Review Progress:*
   - Objective: Review progress, noting areas for improvement.
   - Reflection: "What’s working well? What could be improved?"
   - Creative Perspective: Look for emerging patterns that could refine future approaches.

   *2.9 Reflect and Capture Insights:*
   - Objective: Summarize lessons learned and insights gained for future reference.
   - Reflection: "What new understanding has emerged from this process?"
   - Creative Perspective: Identify innovative insights or patterns that could be applied to similar challenges.

3. *Generate Text Output with Interleaved System 1 and System 2 Responses:*
   - Use the tags [sys1] and [sys2] throughout.
   - Aim for a lengthier, detailed response. Combine both direct, straightforward *System 1* insights and reflective, deeply analytical *System 2* segments to capture a blend of quick observations and thoughtful analysis.

---

### *Example Input Text:*

You are tasked with analyzing a sudden shift in customer preferences in a tech market. There has been a noticeable decline in demand for physical devices, with customers increasingly interested in digital-only options. The challenge is to understand this shift, generate hypotheses for why it might be occurring, and explore potential strategies for adapting to this new trend.

---

### *Processed Output with System 1 and System 2 Thinking:*

The tech market is experiencing a shift in customer demand, moving away from physical devices toward digital-only options.

[sys1]
Customer demand has shifted from physical devices to digital-only options.
We need to understand why this change is happening and find strategies to address it.
Key factors may include cost, convenience, and technological trends.
[end sys1]

[sys2]
**2.1 Understand the Problem:**
The goal is to understand the underlying reasons for the shift in demand from physical devices to digital-only options, then develop a strategy to adapt.

*Reflection:* 
"I understand that preferences are changing, but what might be driving this? Is it primarily cost, or are there other factors such as convenience or sustainability?"

*Creative Perspective:* 
"Could there be a larger trend in digital minimalism or a preference for eco-friendly solutions that we’re missing? What unseen motivations might explain this shift?"

**2.2 Analyze the Information:**
There are multiple possible factors driving this shift, from economic influences to cultural shifts. It’s essential to isolate each factor and understand its impact.

*Reflection:* 
"Am I fully considering the various economic and social influences? Could there be a technological factor, like better internet speeds, that makes digital-only products more accessible?"

*Creative Perspective:* 
"Are there patterns or trends in other markets that could shed light on this shift? Could this be part of a larger trend toward virtual experiences?"

**2.3 Generate Hypotheses:**
1. Customers prefer digital options due to lower costs. (Confidence: 0.8, Creative: 0.4)
2. There’s a growing trend toward minimalism and reduced physical clutter. (Confidence: 0.7, Creative: 0.7)
3. Digital products offer greater flexibility and ease of use. (Confidence: 0.6, Creative: 0.6)
4. Environmental concerns are pushing consumers away from physical goods. (Confidence: 0.6, Creative: 0.8)
5. Advances in tech make digital-only options more functional. (Confidence: 0.8, Creative: 0.5)
6. Pandemic-era remote work increased demand for digital solutions. (Confidence: 0.7, Creative: 0.6)
7. Media coverage of the environmental impact of physical devices affects preferences. (Confidence: 0.5, Creative: 0.7)
8. There’s an increase in global digital literacy, expanding market access. (Confidence: 0.6, Creative: 0.6)
9. Customers view digital as more convenient and scalable for future needs. (Confidence: 0.7, Creative: 0.5)
10. Younger consumers prefer the aesthetics and convenience of digital products. (Confidence: 0.6, Creative: 0.6)

*Reflection:* 
"Have I considered all possible influences? Are there any surprising factors that could explain this shift?"

*Creative Perspective:* 
"Could specific social trends, like the rise of influencer culture or digital-first lifestyles, be influencing customer choices?"

**2.4 Anticipate Future Steps and Obstacles:**
*Objective:* Anticipate possible challenges, such as resistance from segments still preferring physical products.

*Reflection:* 
"What market obstacles might we face if we shift our focus to digital-only? Are there sub-segments that still prioritize physical products?"

*Creative Perspective:* 
"Could expanding digital options help us reach a more global audience? Are there emerging trends that we could leverage in our strategy?"

[end sys2]

[sys1]
To address this shift, consider a strategy that incorporates both digital-only offerings and educational campaigns about the benefits of digital solutions.
Use insights from customer feedback and current trends to guide product development.
Focus on flexibility and adaptation to cater to different customer segments.
[end sys1]


Related literature {#sec1}
==================

For some important biologically active compounds bearing the adamantane moiety, see: Jia *et al.* (2005[@bb2]); van der Schyf & Geldenhuys (2009)[@bb5]. For the synthesis, see: Vícha *et al.* (2009[@bb7]).

Experimental {#sec2}
============

 {#sec2.1}

### Crystal data {#sec2.1.1}

C~18~H~23~NO~2~*M* *~r~* = 285.37Monoclinic,*a* = 25.8665 (19) Å*b* = 6.4575 (4) Å*c* = 38.6173 (8) Åβ = 106.904 (7)°*V* = 6171.7 (6) Å^3^*Z* = 16Mo *K*α radiationμ = 0.08 mm^−1^*T* = 120 K0.40 × 0.30 × 0.30 mm

### Data collection {#sec2.1.2}

Oxford Diffraction Xcalibur diffractometer with a Sapphire2 detectorAbsorption correction: multi-scan (*CrysAlis RED*; Oxford Diffraction, 2006[@bb4]) *T* ~min~ = 0.849, *T* ~max~ = 1.00023009 measured reflections5431 independent reflections2752 reflections with *I* \> 2σ(*I*)*R* ~int~ = 0.051

### Refinement {#sec2.1.3}

*R*\[*F* ^2^ \> 2σ(*F* ^2^)\] = 0.039*wR*(*F* ^2^) = 0.061*S* = 1.045431 reflections395 parametersH atoms treated by a mixture of independent and constrained refinementΔρ~max~ = 0.21 e Å^−3^Δρ~min~ = −0.19 e Å^−3^

 {#d5e494}

Data collection: *CrysAlis CCD* (Oxford Diffraction, 2006[@bb4]); cell refinement: *CrysAlis RED* (Oxford Diffraction, 2006[@bb4]); data reduction: *CrysAlis RED*; program(s) used to solve structure: *SHELXS97* (Sheldrick, 2008[@bb6]); program(s) used to refine structure: *SHELXL97* (Sheldrick, 2008[@bb6]); molecular graphics: *ORTEP-3* (Farrugia, 1997[@bb1]) and *Mercury* (Macrae *et al.*, 2008[@bb3]); software used to prepare material for publication: *SHELXL97*.

Supplementary Material
======================

Crystal structure: contains datablocks global, I. DOI: [10.1107/S1600536810047276/nk2072sup1.cif](http://dx.doi.org/10.1107/S1600536810047276/nk2072sup1.cif)

Structure factors: contains datablocks I. DOI: [10.1107/S1600536810047276/nk2072Isup2.hkl](http://dx.doi.org/10.1107/S1600536810047276/nk2072Isup2.hkl)

Additional supplementary materials: [crystallographic information](http://scripts.iucr.org/cgi-bin/sendsupfiles?nk2072&file=nk2072sup0.html&mime=text/html); [3D view](http://scripts.iucr.org/cgi-bin/sendcif?nk2072sup1&Qmime=cif); [checkCIF report](http://scripts.iucr.org/cgi-bin/paper?nk2072&checkcif=yes)

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: [NK2072](http://scripts.iucr.org/cgi-bin/sendsup?nk2072)).

Financial support of this work by an inter­nal grant from TBU in Zlín (No. IGA/7/FT/10/D) funded from the resources of specific university research is gratefully acknowledged.

Comment
=======

Adamantane is a polycyclic hydrocarbon isolated by Czech chemists from petroleum fraction in the year 1933. Owing to its high lipophilicity and stability, adamantane is frequently used for the modification of compounds with known biological activity. The resulting molecules can display better pharmacodynamic and/or pharmacokinetic properties, such as SQ-109 -- tuberculostatic agent derived from ethambutol (*L*. Jia *et al.* 2005) or saxagliptin -- type 2 diabetes medicament (van der Schyf & Geldenhuys, 2009).

The asymmetric unit of the title compound (Fig. 1) consists of two crystallographically independent molecules slightly varying in their geometries. Both benzene rings are essentially planar with maximum deviations from the best plane being 0.0080 (19) Å for atom C5 in the first molecule and 0.0125 (19) Å for atom C22 in the second one. The dihedral angle between the best planes of the benzene rings is 26.889 (6)°. The torsion angles describing arrangement of benzene ring, adamantane cage and C7---O8---C9 linker C18--C10--C9--O8, C10--C9--O8--C7, C6--C7--O8--C9 and C1--C6--C7--O1 are -177.40 (14), -152.23 (16), -177.92 (15) and 14.4 (3)°, respectively. The values of corresponding torsion angles for the second distinct conformer are 174.24 (14), 160.52 (15), 177.07 (15) and -9.1 (3)°, respectively. While one conformer forms chains *via* N---H···O H-bonds parallel to the *b*-axis, the second conformer exhibits only intramolecular N---H···O hydrogen bond (Fig. 2, Table 1).

Experimental {#experimental}
============

The corresponding nitro ester - starting material for title compound preparation - was obtained by a procedure described previously (Vícha *et al.*, 2009). The nitro ester (100 mg, 0.3 mmol) was dissolved in 5 ml of methanol and a portion of iron powder (134 mg, 2.4 mmol) was added. Concentrated hydrochloric acid (1 ml) was added into well stirred mixture. Reaction mixture was kept under reflux until starting material disappeared. The reaction mixture was poured into 5% aqueous Na~2~CO~3~ (10 ml) and extracted with mixture of hexane/diethyl ether, 2/1, *v*/*v* several times. The collected organic layers were dried over anhydrous Na~2~SO~4~ and crude product was obtained after solvent evaporation. Column chromatography (petroleum ether/ethyl acetate, 8:1, *v*/*v*) yielded 71 mg (83%) of yellow crystalline powder. The single-crystal used for data collection was obtained by crystallization from chloroform at room temperature.

Refinement {#refinement}
==========

Carbon bound hydrogen atoms were positioned geometrically and refined as riding using standard *SHELXTL* constraints, with their *U*~iso~ set to 1.2*U*~eq~ of their parent atoms. Nitrogen bound hydrogen atoms were located in a difference Fourier map and refined isotropically.

Figures
=======

![ORTEP of the asymmetric unit with atoms represented as 50% probability ellipsoids. H atoms are shown as small spheres at arbitrary radii.](e-66-o3262-fig1){#Fap1}

![Part of the crystal structure of the title compound shows chain of one crystallographically independent conformer linked by H-bonds (dashed lines) along the b-axis. Intramolecular H-bonds N1---H1B---O1 and hydrogen atoms except for those participating in H-bonds are omitted for clarity.](e-66-o3262-fig2){#Fap2}

Crystal data {#tablewrapcrystaldatalong}
============

  ----------------------- ---------------------------------------
  C~18~H~23~NO~2~         *F*(000) = 2464
  *M~r~* = 285.37         *D*~x~ = 1.229 Mg m^−3^
  Monoclinic, *C*2/*c*    Melting point = 366--362 K
  Hall symbol: -C 2yc     Mo *K*α radiation, λ = 0.71073 Å
  *a* = 25.8665 (19) Å    Cell parameters from 4567 reflections
  *b* = 6.4575 (4) Å      θ = 2.7--27.3°
  *c* = 38.6173 (8) Å     µ = 0.08 mm^−1^
  β = 106.904 (7)°        *T* = 120 K
  *V* = 6171.7 (6) Å^3^   Block, yellow
  *Z* = 16                0.40 × 0.30 × 0.30 mm
  ----------------------- ---------------------------------------

Data collection {#tablewrapdatacollectionlong}
===============

  ------------------------------------------------------------------------------ --------------------------------------
  Oxford Diffraction Xcalibur diffractometer with a Sapphire2 detector           5431 independent reflections
  Radiation source: Enhance (Mo) X-ray Source                                    2752 reflections with *I* \> 2σ(*I*)
  graphite                                                                       *R*~int~ = 0.051
  Detector resolution: 8.4353 pixels mm^-1^                                      θ~max~ = 25.0°, θ~min~ = 3.2°
  ω scan                                                                         *h* = −30→30
  Absorption correction: multi-scan (*CrysAlis RED*; Oxford Diffraction, 2006)   *k* = −7→7
  *T*~min~ = 0.849, *T*~max~ = 1.000                                             *l* = −38→45
  23009 measured reflections                                                     
  ------------------------------------------------------------------------------ --------------------------------------

Refinement {#tablewraprefinementdatalong}
==========

  ------------------------------------- ------------------------------------------------------------------------------------
  Refinement on *F*^2^                  Primary atom site location: structure-invariant direct methods
  Least-squares matrix: full            Secondary atom site location: difference Fourier map
  *R*\[*F*^2^ \> 2σ(*F*^2^)\] = 0.039   Hydrogen site location: inferred from neighbouring sites
  *wR*(*F*^2^) = 0.061                  H atoms treated by a mixture of independent and constrained refinement
  *S* = 1.04                            *w* = 1/\[σ^2^(*F*~o~^2^) + (0.015*P*)^2^\] where *P* = (*F*~o~^2^ + 2*F*~c~^2^)/3
  5431 reflections                      (Δ/σ)~max~ \< 0.001
  395 parameters                        Δρ~max~ = 0.21 e Å^−3^
  0 restraints                          Δρ~min~ = −0.19 e Å^−3^
  ------------------------------------- ------------------------------------------------------------------------------------

Special details {#specialdetails}
===============

  ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
  Geometry. All e.s.d.\'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.\'s are taken into account individually in the estimation of e.s.d.\'s in distances, angles and torsion angles; correlations between e.s.d.\'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.\'s is used for estimating e.s.d.\'s involving l.s. planes.
  Refinement. Refinement of *F*^2^ against ALL reflections. The weighted *R*-factor *wR* and goodness of fit *S* are based on *F*^2^, conventional *R*-factors *R* are based on *F*, with *F* set to zero for negative *F*^2^. The threshold expression of *F*^2^ \> 2σ(*F*^2^) is used only for calculating *R*-factors(gt) *etc*. and is not relevant to the choice of reflections for refinement. *R*-factors based on *F*^2^ are statistically about twice as large as those based on *F*, and *R*- factors based on ALL data will be even larger.
  ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å^2^) {#tablewrapcoords}
==================================================================================================

  ------ ------------- -------------- ------------- -------------------- --
         *x*           *y*            *z*           *U*~iso~\*/*U*~eq~   
  O1     0.27207 (5)   0.3902 (2)     0.21497 (4)   0.0515 (4)           
  N1     0.29950 (7)   0.0010 (4)     0.24145 (5)   0.0430 (5)           
  C1     0.33939 (7)   0.0205 (3)     0.22478 (5)   0.0301 (5)           
  C2     0.37972 (8)   −0.1306 (3)    0.23019 (5)   0.0372 (5)           
  H2     0.3797        −0.2432        0.2460        0.045\*              
  C3     0.41922 (8)   −0.1190 (3)    0.21309 (5)   0.0422 (6)           
  H3     0.4464        −0.2227        0.2175        0.051\*              
  C4     0.42012 (8)   0.0413 (3)     0.18949 (5)   0.0429 (6)           
  H4     0.4476        0.0488         0.1777        0.052\*              
  C5     0.38052 (7)   0.1888 (3)     0.18354 (5)   0.0338 (5)           
  H5     0.3805        0.2978         0.1670        0.041\*              
  C6     0.34023 (7)   0.1848 (3)     0.20085 (5)   0.0251 (5)           
  C7     0.30047 (8)   0.3546 (3)     0.19566 (5)   0.0318 (5)           
  O8     0.29882 (4)   0.4694 (2)     0.16652 (3)   0.0386 (4)           
  C9     0.26212 (7)   0.6481 (3)     0.15911 (5)   0.0394 (6)           
  H9A    0.2807        0.7712         0.1723        0.047\*              
  H9B    0.2300        0.6187         0.1674        0.047\*              
  C10    0.24490 (7)   0.6899 (3)     0.11885 (5)   0.0272 (5)           
  C11    0.21169 (7)   0.5078 (3)     0.09824 (4)   0.0294 (5)           
  H11A   0.2343        0.3814         0.1021        0.035\*              
  H11B   0.1805        0.4813         0.1076        0.035\*              
  C12    0.19154 (7)   0.5575 (3)     0.05766 (5)   0.0323 (5)           
  H12    0.1700        0.4379         0.0445        0.039\*              
  C13    0.15625 (7)   0.7498 (3)     0.05152 (5)   0.0380 (5)           
  H13A   0.1244        0.7253         0.0603        0.046\*              
  H13B   0.1432        0.7813         0.0253        0.046\*              
  C14    0.18892 (7)   0.9333 (3)     0.07187 (5)   0.0350 (5)           
  H14    0.1656        1.0598         0.0679        0.042\*              
  C15    0.23731 (7)   0.9710 (3)     0.05761 (5)   0.0387 (5)           
  H15A   0.2246        1.0045         0.0315        0.046\*              
  H15B   0.2586        1.0898         0.0705        0.046\*              
  C16    0.27263 (7)   0.7773 (3)     0.06352 (5)   0.0338 (5)           
  H16    0.3043        0.8024         0.0541        0.041\*              
  C17    0.29290 (7)   0.7285 (3)     0.10409 (5)   0.0345 (5)           
  H17A   0.3163        0.6043         0.1081        0.041\*              
  H17B   0.3146        0.8460         0.1171        0.041\*              
  C18    0.20872 (7)   0.8839 (3)     0.11237 (5)   0.0336 (5)           
  H18A   0.1774        0.8598         0.1217        0.040\*              
  H18B   0.2294        1.0030         0.1256        0.040\*              
  C19    0.23996 (7)   0.5952 (3)     0.04336 (5)   0.0357 (5)           
  H19A   0.2629        0.4697         0.0470        0.043\*              
  H19B   0.2273        0.6256         0.0171        0.043\*              
  O21    0.63002 (5)   0.95579 (19)   0.15600 (3)   0.0426 (4)           
  N21    0.67083 (8)   0.6087 (4)     0.19276 (5)   0.0466 (6)           
  C21    0.61810 (8)   0.5686 (3)     0.19077 (5)   0.0310 (5)           
  C22    0.60638 (8)   0.3934 (3)     0.20847 (5)   0.0376 (5)           
  H22    0.6347        0.3006         0.2199        0.045\*              
  C23    0.55515 (9)   0.3530 (3)     0.20973 (5)   0.0409 (6)           
  H23    0.5486        0.2347         0.2225        0.049\*              
  C24    0.51230 (8)   0.4830 (3)     0.19257 (5)   0.0391 (5)           
  H24    0.4767        0.4554         0.1936        0.047\*              
  C25    0.52287 (7)   0.6526 (3)     0.17406 (5)   0.0321 (5)           
  H25    0.4938        0.7398         0.1616        0.039\*              
  C26    0.57499 (7)   0.6995 (3)     0.17309 (5)   0.0255 (5)           
  C27    0.58532 (8)   0.8871 (3)     0.15428 (5)   0.0300 (5)           
  O28    0.53969 (4)   0.97894 (19)   0.13458 (3)   0.0327 (3)           
  C29    0.54562 (7)   1.1712 (3)     0.11641 (5)   0.0317 (5)           
  H29A   0.5767        1.1605         0.1064        0.038\*              
  H29B   0.5525        1.2873         0.1339        0.038\*              
  C30    0.49414 (7)   1.2116 (3)     0.08609 (5)   0.0244 (5)           
  C31    0.48638 (7)   1.0487 (3)     0.05613 (4)   0.0301 (5)           
  H31A   0.5183        1.0480         0.0469        0.036\*              
  H31B   0.4831        0.9098         0.0661        0.036\*              
  C32    0.43554 (7)   1.0966 (3)     0.02513 (5)   0.0310 (5)           
  H32    0.4308        0.9889         0.0059        0.037\*              
  C33    0.38650 (7)   1.0953 (3)     0.03946 (5)   0.0374 (6)           
  H33A   0.3825        0.9568         0.0494        0.045\*              
  H33B   0.3535        1.1249         0.0195        0.045\*              
  C34    0.39332 (7)   1.2585 (3)     0.06906 (5)   0.0343 (5)           
  H34    0.3611        1.2570         0.0784        0.041\*              
  C35    0.39899 (7)   1.4717 (3)     0.05345 (5)   0.0368 (5)           
  H35A   0.4035        1.5783         0.0725        0.044\*              
  H35B   0.3659        1.5047         0.0337        0.044\*              
  C36    0.44816 (7)   1.4731 (3)     0.03881 (5)   0.0308 (5)           
  H36    0.4518        1.6128         0.0286        0.037\*              
  C37    0.49895 (7)   1.4253 (3)     0.06989 (4)   0.0286 (5)           
  H37A   0.5038        1.5326         0.0889        0.034\*              
  H37B   0.5310        1.4280         0.0608        0.034\*              
  C38    0.44432 (6)   1.2112 (3)     0.09989 (4)   0.0306 (5)           
  H38A   0.4407        1.0740         0.1104        0.037\*              
  H38B   0.4488        1.3165         0.1192        0.037\*              
  C39    0.44104 (7)   1.3093 (3)     0.00931 (5)   0.0346 (5)           
  H39A   0.4727        1.3104         −0.0002       0.041\*              
  H39B   0.4083        1.3401         −0.0109       0.041\*              
  H1B    0.2805 (7)    0.125 (3)      0.2443 (5)    0.054 (7)\*          
  H21B   0.6966 (9)    0.517 (3)      0.2037 (6)    0.094 (10)\*         
  H1A    0.3045 (8)    −0.098 (3)     0.2590 (5)    0.073 (9)\*          
  H21A   0.6781 (7)    0.722 (3)      0.1807 (5)    0.058 (8)\*          
  ------ ------------- -------------- ------------- -------------------- --

Atomic displacement parameters (Å^2^) {#tablewrapadps}
=====================================

  ----- ------------- ------------- ------------- -------------- -------------- --------------
        *U*^11^       *U*^22^       *U*^33^       *U*^12^        *U*^13^        *U*^23^
  O1    0.0435 (9)    0.0695 (12)   0.0492 (10)   0.0164 (8)     0.0257 (8)     0.0112 (8)
  N1    0.0432 (12)   0.0529 (16)   0.0355 (13)   −0.0100 (12)   0.0158 (10)    0.0053 (12)
  C1    0.0284 (12)   0.0392 (14)   0.0219 (12)   −0.0115 (11)   0.0062 (10)    −0.0021 (11)
  C2    0.0480 (14)   0.0317 (14)   0.0287 (13)   −0.0019 (12)   0.0061 (12)    0.0079 (11)
  C3    0.0460 (14)   0.0404 (15)   0.0404 (14)   0.0098 (11)    0.0127 (12)    0.0029 (12)
  C4    0.0452 (14)   0.0486 (16)   0.0421 (15)   0.0107 (12)    0.0240 (11)    0.0114 (13)
  C5    0.0370 (13)   0.0396 (15)   0.0274 (13)   0.0035 (11)    0.0133 (11)    0.0069 (11)
  C6    0.0211 (11)   0.0283 (13)   0.0240 (12)   −0.0006 (10)   0.0035 (10)    0.0013 (10)
  C7    0.0334 (13)   0.0379 (14)   0.0240 (13)   −0.0071 (11)   0.0083 (11)    0.0017 (12)
  O8    0.0392 (8)    0.0427 (9)    0.0329 (9)    0.0116 (7)     0.0091 (7)     0.0055 (8)
  C9    0.0362 (12)   0.0390 (14)   0.0389 (14)   0.0087 (11)    0.0042 (11)    −0.0053 (11)
  C10   0.0303 (12)   0.0310 (13)   0.0191 (12)   −0.0015 (10)   0.0051 (10)    0.0010 (10)
  C11   0.0352 (11)   0.0279 (12)   0.0277 (12)   −0.0031 (10)   0.0131 (9)     −0.0019 (10)
  C12   0.0372 (12)   0.0319 (14)   0.0252 (13)   −0.0100 (10)   0.0050 (10)    −0.0052 (10)
  C13   0.0366 (12)   0.0472 (15)   0.0293 (13)   −0.0004 (12)   0.0083 (10)    0.0025 (12)
  C14   0.0384 (13)   0.0295 (14)   0.0361 (14)   0.0084 (10)    0.0092 (11)    0.0024 (11)
  C15   0.0450 (13)   0.0280 (13)   0.0428 (14)   −0.0057 (11)   0.0123 (11)    0.0031 (11)
  C16   0.0337 (12)   0.0318 (13)   0.0392 (14)   −0.0045 (11)   0.0160 (11)    0.0013 (11)
  C17   0.0271 (11)   0.0305 (13)   0.0439 (15)   0.0009 (10)    0.0070 (11)    −0.0006 (11)
  C18   0.0416 (12)   0.0302 (13)   0.0296 (13)   0.0076 (10)    0.0114 (10)    0.0003 (10)
  C19   0.0480 (13)   0.0329 (13)   0.0283 (13)   0.0034 (11)    0.0146 (11)    0.0038 (11)
  O21   0.0267 (8)    0.0497 (10)   0.0507 (10)   −0.0001 (8)    0.0104 (7)     0.0114 (8)
  N21   0.0338 (13)   0.0507 (15)   0.0521 (14)   0.0090 (12)    0.0077 (11)    0.0114 (12)
  C21   0.0349 (13)   0.0371 (14)   0.0206 (12)   0.0017 (11)    0.0077 (10)    −0.0049 (11)
  C22   0.0454 (14)   0.0353 (14)   0.0266 (13)   0.0074 (12)    0.0016 (11)    0.0000 (11)
  C23   0.0613 (16)   0.0279 (14)   0.0324 (14)   −0.0001 (12)   0.0122 (13)    0.0038 (11)
  C24   0.0408 (13)   0.0379 (14)   0.0427 (14)   −0.0015 (12)   0.0186 (11)    0.0032 (12)
  C25   0.0354 (13)   0.0299 (13)   0.0298 (13)   0.0041 (10)    0.0073 (10)    0.0020 (11)
  C26   0.0280 (12)   0.0264 (13)   0.0221 (12)   0.0030 (10)    0.0072 (10)    0.0013 (10)
  C27   0.0255 (12)   0.0394 (14)   0.0240 (12)   0.0069 (11)    0.0055 (11)    −0.0005 (11)
  O28   0.0267 (7)    0.0332 (9)    0.0345 (8)    −0.0012 (7)    0.0032 (6)     0.0119 (7)
  C29   0.0330 (12)   0.0282 (13)   0.0311 (13)   −0.0032 (10)   0.0049 (10)    0.0056 (11)
  C30   0.0262 (11)   0.0238 (12)   0.0217 (12)   −0.0007 (9)    0.0046 (10)    0.0022 (10)
  C31   0.0364 (12)   0.0224 (12)   0.0313 (12)   −0.0003 (10)   0.0095 (10)    0.0026 (10)
  C32   0.0429 (13)   0.0259 (13)   0.0221 (12)   −0.0067 (10)   0.0063 (11)    −0.0050 (10)
  C33   0.0316 (12)   0.0385 (14)   0.0341 (13)   −0.0098 (10)   −0.0030 (11)   0.0100 (11)
  C34   0.0256 (12)   0.0456 (15)   0.0324 (13)   0.0023 (10)    0.0095 (10)    0.0097 (12)
  C35   0.0359 (12)   0.0401 (15)   0.0310 (13)   0.0075 (11)    0.0044 (10)    0.0030 (11)
  C36   0.0384 (12)   0.0232 (12)   0.0299 (13)   −0.0018 (10)   0.0086 (10)    0.0068 (11)
  C37   0.0327 (11)   0.0248 (13)   0.0272 (12)   −0.0028 (10)   0.0071 (10)    0.0006 (10)
  C38   0.0354 (12)   0.0332 (13)   0.0240 (12)   −0.0009 (10)   0.0099 (10)    0.0031 (10)
  C39   0.0357 (12)   0.0363 (14)   0.0290 (13)   −0.0015 (10)   0.0051 (10)    0.0043 (11)
  ----- ------------- ------------- ------------- -------------- -------------- --------------

Geometric parameters (Å, °) {#tablewrapgeomlong}
===========================

  ------------------- ------------- ------------------- -------------
  O1---C7             1.211 (2)     O21---C27           1.2222 (19)
  N1---C1             1.372 (2)     N21---C21           1.368 (2)
  N1---H1B            0.961 (17)    N21---H21B          0.90 (2)
  N1---H1A            0.913 (19)    N21---H21A          0.912 (18)
  C1---C2             1.399 (2)     C21---C22           1.400 (2)
  C1---C6             1.412 (2)     C21---C26           1.408 (2)
  C2---C3             1.370 (2)     C22---C23           1.365 (2)
  C2---H2             0.9500        C22---H22           0.9500
  C3---C4             1.384 (2)     C23---C24           1.395 (2)
  C3---H3             0.9500        C23---H23           0.9500
  C4---C5             1.368 (2)     C24---C25           1.378 (2)
  C4---H4             0.9500        C24---H24           0.9500
  C5---C6             1.392 (2)     C25---C26           1.393 (2)
  C5---H5             0.9500        C25---H25           0.9500
  C6---C7             1.476 (2)     C26---C27           1.476 (2)
  C7---O8             1.3379 (19)   C27---O28           1.3422 (19)
  O8---C9             1.4688 (18)   O28---C29           1.4562 (18)
  C9---C10            1.512 (2)     C29---C30           1.518 (2)
  C9---H9A            0.9900        C29---H29A          0.9900
  C9---H9B            0.9900        C29---H29B          0.9900
  C10---C17           1.530 (2)     C30---C38           1.531 (2)
  C10---C11           1.535 (2)     C30---C31           1.533 (2)
  C10---C18           1.540 (2)     C30---C37           1.535 (2)
  C11---C12           1.535 (2)     C31---C32           1.531 (2)
  C11---H11A          0.9900        C31---H31A          0.9900
  C11---H11B          0.9900        C31---H31B          0.9900
  C12---C13           1.519 (2)     C32---C33           1.524 (2)
  C12---C19           1.528 (2)     C32---C39           1.526 (2)
  C12---H12           1.0000        C32---H32           1.0000
  C13---C14           1.533 (2)     C33---C34           1.527 (2)
  C13---H13A          0.9900        C33---H33A          0.9900
  C13---H13B          0.9900        C33---H33B          0.9900
  C14---C15           1.526 (2)     C34---C35           1.527 (2)
  C14---C18           1.531 (2)     C34---C38           1.529 (2)
  C14---H14           1.0000        C34---H34           1.0000
  C15---C16           1.526 (2)     C35---C36           1.535 (2)
  C15---H15A          0.9900        C35---H35A          0.9900
  C15---H15B          0.9900        C35---H35B          0.9900
  C16---C19           1.523 (2)     C36---C39           1.526 (2)
  C16---C17           1.534 (2)     C36---C37           1.531 (2)
  C16---H16           1.0000        C36---H36           1.0000
  C17---H17A          0.9900        C37---H37A          0.9900
  C17---H17B          0.9900        C37---H37B          0.9900
  C18---H18A          0.9900        C38---H38A          0.9900
  C18---H18B          0.9900        C38---H38B          0.9900
  C19---H19A          0.9900        C39---H39A          0.9900
  C19---H19B          0.9900        C39---H39B          0.9900
                                                        
  C1---N1---H1B       117.1 (11)    C21---N21---H21B    119.5 (14)
  C1---N1---H1A       116.6 (13)    C21---N21---H21A    118.2 (12)
  H1B---N1---H1A      117.9 (18)    H21B---N21---H21A   122.0 (18)
  N1---C1---C2        119.7 (2)     N21---C21---C22     118.7 (2)
  N1---C1---C6        122.2 (2)     N21---C21---C26     123.3 (2)
  C2---C1---C6        117.99 (18)   C22---C21---C26     117.94 (19)
  C3---C2---C1        121.22 (19)   C23---C22---C21     121.48 (19)
  C3---C2---H2        119.4         C23---C22---H22     119.3
  C1---C2---H2        119.4         C21---C22---H22     119.3
  C2---C3---C4        121.0 (2)     C22---C23---C24     120.88 (19)
  C2---C3---H3        119.5         C22---C23---H23     119.6
  C4---C3---H3        119.5         C24---C23---H23     119.6
  C5---C4---C3        118.41 (19)   C25---C24---C23     118.35 (18)
  C5---C4---H4        120.8         C25---C24---H24     120.8
  C3---C4---H4        120.8         C23---C24---H24     120.8
  C4---C5---C6        122.36 (19)   C24---C25---C26     121.76 (18)
  C4---C5---H5        118.8         C24---C25---H25     119.1
  C6---C5---H5        118.8         C26---C25---H25     119.1
  C5---C6---C1        118.95 (18)   C25---C26---C21     119.53 (18)
  C5---C6---C7        120.69 (18)   C25---C26---C27     120.45 (17)
  C1---C6---C7        120.29 (18)   C21---C26---C27     120.00 (18)
  O1---C7---O8        122.43 (19)   O21---C27---O28     122.17 (18)
  O1---C7---C6        125.50 (19)   O21---C27---C26     125.10 (18)
  O8---C7---C6        112.08 (18)   O28---C27---C26     112.73 (17)
  C7---O8---C9        117.37 (15)   C27---O28---C29     116.84 (14)
  O8---C9---C10       108.72 (15)   O28---C29---C30     109.06 (14)
  O8---C9---H9A       109.9         O28---C29---H29A    109.9
  C10---C9---H9A      109.9         C30---C29---H29A    109.9
  O8---C9---H9B       109.9         O28---C29---H29B    109.9
  C10---C9---H9B      109.9         C30---C29---H29B    109.9
  H9A---C9---H9B      108.3         H29A---C29---H29B   108.3
  C9---C10---C17      112.57 (15)   C29---C30---C38     111.68 (14)
  C9---C10---C11      110.47 (15)   C29---C30---C31     110.92 (14)
  C17---C10---C11     108.91 (15)   C38---C30---C31     108.83 (14)
  C9---C10---C18      107.19 (15)   C29---C30---C37     108.17 (14)
  C17---C10---C18     109.11 (15)   C38---C30---C37     108.64 (14)
  C11---C10---C18     108.48 (14)   C31---C30---C37     108.53 (14)
  C12---C11---C10     110.00 (14)   C32---C31---C30     110.24 (14)
  C12---C11---H11A    109.7         C32---C31---H31A    109.6
  C10---C11---H11A    109.7         C30---C31---H31A    109.6
  C12---C11---H11B    109.7         C32---C31---H31B    109.6
  C10---C11---H11B    109.7         C30---C31---H31B    109.6
  H11A---C11---H11B   108.2         H31A---C31---H31B   108.1
  C13---C12---C19     109.38 (16)   C33---C32---C39     109.54 (15)
  C13---C12---C11     109.92 (15)   C33---C32---C31     109.36 (15)
  C19---C12---C11     109.37 (14)   C39---C32---C31     109.63 (15)
  C13---C12---H12     109.4         C33---C32---H32     109.4
  C19---C12---H12     109.4         C39---C32---H32     109.4
  C11---C12---H12     109.4         C31---C32---H32     109.4
  C12---C13---C14     109.60 (14)   C32---C33---C34     109.93 (15)
  C12---C13---H13A    109.7         C32---C33---H33A    109.7
  C14---C13---H13A    109.7         C34---C33---H33A    109.7
  C12---C13---H13B    109.7         C32---C33---H33B    109.7
  C14---C13---H13B    109.8         C34---C33---H33B    109.7
  H13A---C13---H13B   108.2         H33A---C33---H33B   108.2
  C15---C14---C18     109.61 (15)   C33---C34---C35     109.28 (15)
  C15---C14---C13     109.02 (15)   C33---C34---C38     109.33 (15)
  C18---C14---C13     109.49 (15)   C35---C34---C38     109.11 (15)
  C15---C14---H14     109.6         C33---C34---H34     109.7
  C18---C14---H14     109.6         C35---C34---H34     109.7
  C13---C14---H14     109.6         C38---C34---H34     109.7
  C16---C15---C14     109.49 (15)   C34---C35---C36     109.62 (15)
  C16---C15---H15A    109.8         C34---C35---H35A    109.7
  C14---C15---H15A    109.8         C36---C35---H35A    109.7
  C16---C15---H15B    109.8         C34---C35---H35B    109.7
  C14---C15---H15B    109.8         C36---C35---H35B    109.7
  H15A---C15---H15B   108.2         H35A---C35---H35B   108.2
  C19---C16---C15     109.71 (15)   C39---C36---C37     109.59 (15)
  C19---C16---C17     109.71 (15)   C39---C36---C35     109.73 (15)
  C15---C16---C17     109.45 (15)   C37---C36---C35     108.90 (14)
  C19---C16---H16     109.3         C39---C36---H36     109.5
  C15---C16---H16     109.3         C37---C36---H36     109.5
  C17---C16---H16     109.3         C35---C36---H36     109.5
  C10---C17---C16     109.93 (14)   C36---C37---C30     110.36 (14)
  C10---C17---H17A    109.7         C36---C37---H37A    109.6
  C16---C17---H17A    109.7         C30---C37---H37A    109.6
  C10---C17---H17B    109.7         C36---C37---H37B    109.6
  C16---C17---H17B    109.7         C30---C37---H37B    109.6
  H17A---C17---H17B   108.2         H37A---C37---H37B   108.1
  C14---C18---C10     110.02 (14)   C34---C38---C30     110.57 (14)
  C14---C18---H18A    109.7         C34---C38---H38A    109.5
  C10---C18---H18A    109.7         C30---C38---H38A    109.5
  C14---C18---H18B    109.7         C34---C38---H38B    109.5
  C10---C18---H18B    109.7         C30---C38---H38B    109.5
  H18A---C18---H18B   108.2         H38A---C38---H38B   108.1
  C16---C19---C12     109.24 (15)   C36---C39---C32     109.27 (15)
  C16---C19---H19A    109.8         C36---C39---H39A    109.8
  C12---C19---H19A    109.8         C32---C39---H39A    109.8
  C16---C19---H19B    109.8         C36---C39---H39B    109.8
  C12---C19---H19B    109.8         C32---C39---H39B    109.8
  H19A---C19---H19B   108.3         H39A---C39---H39B   108.3
  ------------------- ------------- ------------------- -------------

Hydrogen-bond geometry (Å, °) {#tablewraphbondslong}
=============================

  --------------------- ------------ ------------ ----------- ---------------
  *D*---H···*A*         *D*---H      H···*A*      *D*···*A*   *D*---H···*A*
  N1---H1B···O1         0.961 (17)   2.030 (18)   2.729 (3)   128.0 (14)
  N21---H21B···N1^i^    0.90 (2)     2.64 (2)     3.385 (3)   140.9 (17)
  N1---H1A···O1^ii^     0.913 (19)   2.47 (2)     2.930 (2)   111.4 (15)
  N1---H1A···N21^iii^   0.913 (19)   2.60 (2)     3.511 (3)   173.4 (17)
  N21---H21A···O21      0.912 (18)   2.014 (19)   2.698 (3)   130.6 (16)
  N21---H21A···O1^i^    0.912 (18)   2.641 (18)   3.097 (2)   111.8 (14)
  --------------------- ------------ ------------ ----------- ---------------

Symmetry codes: (i) *x*+1/2, *y*+1/2, *z*; (ii) −*x*+1/2, *y*−1/2, −*z*+1/2; (iii) −*x*+1, *y*−1, −*z*+1/2.

###### Hydrogen-bond geometry (Å, °)

  *D*---H⋯*A*           *D*---H      H⋯*A*        *D*⋯*A*     *D*---H⋯*A*
  --------------------- ------------ ------------ ----------- -------------
  N1---H1*B*⋯O1         0.961 (17)   2.030 (18)   2.729 (3)   128.0 (14)
  N21---H21*B*⋯N1^i^    0.90 (2)     2.64 (2)     3.385 (3)   140.9 (17)
  N1---H1*A*⋯O1^ii^     0.913 (19)   2.47 (2)     2.930 (2)   111.4 (15)
  N1---H1*A*⋯N21^iii^   0.913 (19)   2.60 (2)     3.511 (3)   173.4 (17)
  N21---H21*A*⋯O21      0.912 (18)   2.014 (19)   2.698 (3)   130.6 (16)
  N21---H21*A*⋯O1^i^    0.912 (18)   2.641 (18)   3.097 (2)   111.8 (14)

Symmetry codes: (i) ; (ii) ; (iii) .