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

For general background to Schiff base compounds in coordination chemistry, see: Habibi *et al.* (2007[@bb2]). For the anti­bacterial properties of Schiff bases derived from 4-acyl-5-pyrazolones and their metal complexes, see: Li *et al.* (1997[@bb4], 2004[@bb3]). For the anti­bacterial and biological activity of amino acid esters, see: Xiong *et al.* (1993[@bb8]). For related structures, see: Wang *et al.* (2003[@bb7]); Zhang *et al.* (2004[@bb9]). For further synthetic details, see: Remya *et al.* (2005[@bb5]).

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

 {#sec2.1}

### Crystal data {#sec2.1.1}

C~29~H~29~N~3~O~3~*M* *~r~* = 467.55Triclinic,*a* = 11.0637 (11) Å*b* = 13.2746 (14) Å*c* = 20.299 (2) Åα = 101.869 (2)°β = 97.923 (2)°γ = 112.861 (2)°*V* = 2608.8 (5) Å^3^*Z* = 4Mo *K*α radiationμ = 0.08 mm^−1^*T* = 296 K0.38 × 0.32 × 0.26 mm

### Data collection {#sec2.1.2}

Bruker SMART CCD diffractometerAbsorption correction: multi-scan (*SADABS*; Bruker, 1999[@bb1]) *T* ~min~ = 0.971, *T* ~max~ = 0.98013503 measured reflections9153 independent reflections5450 reflections with *I* \> 2σ(*I*)*R* ~int~ = 0.021

### Refinement {#sec2.1.3}

*R*\[*F* ^2^ \> 2σ(*F* ^2^)\] = 0.048*wR*(*F* ^2^) = 0.132*S* = 1.019153 reflections636 parametersH-atom parameters constrainedΔρ~max~ = 0.18 e Å^−3^Δρ~min~ = −0.19 e Å^−3^

 {#d5e529}

Data collection: *SMART* (Bruker, 1999[@bb1]); cell refinement: *SAINT* (Bruker, 1999[@bb1]); data reduction: *SAINT*; program(s) used to solve structure: *SHELXS97* (Sheldrick, 2008[@bb6]); program(s) used to refine structure: *SHELXL97* (Sheldrick, 2008[@bb6]); molecular graphics: *SHELXTL* (Sheldrick, 2008[@bb6]); software used to prepare material for publication: *SHELXTL*.

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

Crystal structure: contains datablocks I, global. DOI: [10.1107/S1600536809054865/hb5268sup1.cif](http://dx.doi.org/10.1107/S1600536809054865/hb5268sup1.cif)

Structure factors: contains datablocks I. DOI: [10.1107/S1600536809054865/hb5268Isup2.hkl](http://dx.doi.org/10.1107/S1600536809054865/hb5268Isup2.hkl)

Additional supplementary materials: [crystallographic information](http://scripts.iucr.org/cgi-bin/sendsupfiles?hb5268&file=hb5268sup0.html&mime=text/html); [3D view](http://scripts.iucr.org/cgi-bin/sendcif?hb5268sup1&Qmime=cif); [checkCIF report](http://scripts.iucr.org/cgi-bin/paper?hb5268&checkcif=yes)

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: [HB5268](http://scripts.iucr.org/cgi-bin/sendsup?hb5268)).

This work was supported by the National Natural Science Foundation of China (No. 20771083).

Comment
=======

In recent years, Schiff base compounds play an important role in the development of coordination chemistry related to catalysis and enzymatic reactions, magnetism, and molecular architectures (Habibi *et al.*, 2007). The structures of Schiff bases derived from 4-acyl-5-pyrazolones and their metal complexes have been studied widely for their high antibacterial activation (Li *et al.*, 1997, 2004). Both 1-phenyl-3-methyl-4-toluoyl-5-pyrazolone, Hpmtp, and its metal complexes are widely used and well known for their analgesic activity (Remya *et al.*, 2005). Since amino acid esters also possess good antibacterial and biological activations (Xiong *et al.*, 1993), we have studied the reactions of Hpmtp and amino acid esters.

In the molecule of the title compound, (I), (Fig.1) there are two molecules in the asymmetric unit, and the numerical results given here are for one of them; they are not significantly different. Atoms O1, C7, C8, C11 and N3 form a plane, the largest deviation being 0.0310 Å for atom C11. The dihedral angle between this mean plane and the pyrazolone ring is 1.52 (4)°, indicating that they are essentially coplanar, as seen in 4-{\[3,4-dihydro-5-methyl-3-oxo-2-phenyl-2*H*-pyrazol-4-ylidene\]-(phenyl) methyl\] amino}-1,5-dimethyl-2-phenyl-1*H*-pyrazol-3(2*H*)-one(3.56 (3)°;Wang *et al.*,2003). The bond lengths within this part of the molecule lie between classical single- and double-bond lengths, indicating extensive conjugation. Atoms N3, C19, C27 and O2 are not coplanar, the torsion angle being 22.5 (3)°, different from that in some other 4-acyl-5-prazolone Schiff bases (Zhang *et al.*, 2004; Wang *et al.*, 2003). The bond lengths in this part of the molecule indicate that only C27=O2 is a classical double bond and the other bonds are classical single bonds. The dihedral angle between the benzene ring of ethyl 2-amino-3-phenyl-propanoate and the pyrazolone ring is 63.95 (2)°, reducing steric hindrance. A strong intramolecular N--H···O hydrogen bond is observed (Table 1), stabilizing the enamine-keto form.

In the crystal structure, inter-molecular C--H···O hydrogen bonds (Table 1) link the molecules into 1-D chain (Fig.2), which is further linked by weak C--H···π interactions (Table 1) to form a two-dimensional network (Fig.3), in which they may be effective in the stabilization of the structure.

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

The title compound was synthesized by refluxing a mixture of 1-phenyl-3-methyl-4-toluoyl-5-pyrazolone (15 mmol) (Remya *et al.*, 2005) and phenylalanine ethyl ester (15 mmol) in ethanol (100 ml) for about 5 h. The product was recrystallized from ethanol, affording pale yellow crystals suitable for X-ray analysis.

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

All H atoms were positioned geometrically (N--H = 0.86Å and C--H = 0.93--0.97Å) and treated as riding, with *U*~iso~(H)= 1.2*U*~eq~(C); the *U*~iso~ value for the H atoms bonded to N atoms was refined freely. The ethyl group was found to be disordered and was refined as two components with equal occupancy, with the acid of restraints on geometry and displacement parameters.

Figures
=======

![A view of (I), showing displacement ellipsoids drawn at the 30% probability level. The intra-molecular hydrogen bond is indicated by dashed line.](e-66-0o273-fig1){#Fap1}

![The one-dimensional plane of (I) formed by the intermolecular C--H···O weak hydrogen-bonding interactions.](e-66-0o273-fig2){#Fap2}

![The two-dimensional supra-molecular network of (I) produced by the inter-molecular C--H ···π interactions.](e-66-0o273-fig3){#Fap3}

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

  ----------------------- ---------------------------------------
  C~29~H~29~N~3~O~3~      *Z* = 4
  *M~r~* = 467.55         *F*(000) = 992
  Triclinic, *P*1         *D*~x~ = 1.190 Mg m^−3^
  Hall symbol: -P 1       Mo *K*α radiation, λ = 0.71073 Å
  *a* = 11.0637 (11) Å    Cell parameters from 2516 reflections
  *b* = 13.2746 (14) Å    θ = 2.3--20.2°
  *c* = 20.299 (2) Å      µ = 0.08 mm^−1^
  α = 101.869 (2)°        *T* = 296 K
  β = 97.923 (2)°         Block, yellow
  γ = 112.861 (2)°        0.38 × 0.32 × 0.26 mm
  *V* = 2608.8 (5) Å^3^   
  ----------------------- ---------------------------------------

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

  ------------------------------------------------------------ --------------------------------------
  Bruker SMART CCD diffractometer                              9153 independent reflections
  Radiation source: fine-focus sealed tube                     5450 reflections with *I* \> 2σ(*I*)
  graphite                                                     *R*~int~ = 0.021
  ω scans                                                      θ~max~ = 25.0°, θ~min~ = 1.7°
  Absorption correction: multi-scan (*SADABS*; Bruker, 1999)   *h* = −13→11
  *T*~min~ = 0.971, *T*~max~ = 0.980                           *k* = −10→15
  13503 measured reflections                                   *l* = −24→23
  ------------------------------------------------------------ --------------------------------------

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*\[*F*^2^ \> 2σ(*F*^2^)\] = 0.048   Hydrogen site location: inferred from neighbouring sites
  *wR*(*F*^2^) = 0.132                  H-atom parameters constrained
  *S* = 1.01                            *w* = 1/\[σ^2^(*F*~o~^2^) + (0.0568*P*)^2^ + 0.1678*P*\] where *P* = (*F*~o~^2^ + 2*F*~c~^2^)/3
  9153 reflections                      (Δ/σ)~max~ = 0.001
  636 parameters                        Δρ~max~ = 0.18 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^ \> σ(*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     0.71923 (17)    0.81845 (14)   0.49334 (9)    0.0766 (5)           
  O2     0.3638 (2)      0.8629 (2)     0.49767 (10)   0.1062 (7)           
  O3     0.29842 (17)    0.92431 (15)   0.59120 (9)    0.0799 (5)           
  O4     0.24307 (14)    0.80519 (12)   1.00473 (7)    0.0631 (4)           
  O5     −0.08684 (17)   0.87650 (15)   1.01365 (8)    0.0776 (5)           
  O6     −0.25145 (15)   0.84962 (13)   0.92501 (7)    0.0649 (4)           
  N1     0.77524 (18)    0.66606 (16)   0.49565 (9)    0.0609 (5)           
  N2     0.74399 (19)    0.57817 (16)   0.52761 (9)    0.0616 (5)           
  N3     0.55387 (18)    0.82573 (16)   0.57946 (9)    0.0617 (5)           
  H3A    0.5857          0.8429         0.5449         0.074\*              
  N4     0.29698 (16)    0.65042 (14)   0.99683 (9)    0.0513 (4)           
  N5     0.23374 (18)    0.53247 (14)   0.96488 (9)    0.0547 (5)           
  N6     −0.01134 (18)   0.73294 (15)   0.92980 (9)    0.0598 (5)           
  H6     0.0499          0.7785         0.9666         0.072\*              
  C1     0.9533 (3)      0.6259 (2)     0.45793 (15)   0.0834 (8)           
  H1     0.9543          0.5868         0.4910         0.100\*              
  C2     1.0407 (3)      0.6352 (3)     0.4136 (2)     0.1111 (11)          
  H2     1.1001          0.6016         0.4171         0.133\*              
  C3     1.0397 (4)      0.6932 (3)     0.3653 (2)     0.1202 (13)          
  H3     1.0988          0.6993         0.3364         0.144\*              
  C4     0.9522 (3)      0.7420 (3)     0.35953 (17)   0.1045 (10)          
  H4     0.9515          0.7809         0.3263         0.125\*              
  C5     0.8643 (3)      0.7342 (2)     0.40263 (14)   0.0801 (8)           
  H5     0.8050          0.7679         0.3987         0.096\*              
  C6     0.8655 (2)      0.6759 (2)     0.45169 (13)   0.0667 (7)           
  C7     0.7118 (2)      0.7346 (2)     0.51423 (11)   0.0591 (6)           
  C8     0.6389 (2)      0.68835 (18)   0.56273 (10)   0.0520 (5)           
  C9     0.6635 (2)      0.59172 (19)   0.56667 (11)   0.0551 (6)           
  C10    0.6086 (3)      0.5064 (2)     0.60524 (12)   0.0732 (7)           
  H10A   0.6391          0.4479         0.5940         0.110\*              
  H10B   0.5116          0.4729         0.5923         0.110\*              
  H10C   0.6397          0.5435         0.6542         0.110\*              
  C11    0.5662 (2)      0.73839 (18)   0.59647 (10)   0.0508 (5)           
  C12    0.5048 (2)      0.69619 (18)   0.65205 (10)   0.0497 (5)           
  C13    0.3756 (2)      0.6121 (2)     0.63623 (11)   0.0634 (6)           
  H13    0.3223          0.5857         0.5912         0.076\*              
  C14    0.3246 (3)      0.5665 (2)     0.68735 (12)   0.0720 (7)           
  H14    0.2368          0.5095         0.6760         0.086\*              
  C15    0.3998 (3)      0.6030 (2)     0.75424 (12)   0.0689 (7)           
  C16    0.5282 (3)      0.6890 (2)     0.76938 (12)   0.0757 (7)           
  H16    0.5810          0.7159         0.8145         0.091\*              
  C17    0.5807 (2)      0.7364 (2)     0.71958 (11)   0.0648 (6)           
  H17    0.6672          0.7954         0.7315         0.078\*              
  C18    0.3415 (3)      0.5521 (3)     0.80965 (15)   0.1137 (11)          
  H18A   0.2749          0.5776         0.8210         0.170\*              
  H18B   0.4126          0.5760         0.8504         0.170\*              
  H18C   0.3003          0.4704         0.7925         0.170\*              
  C19    0.4935 (2)      0.89585 (19)   0.61186 (11)   0.0596 (6)           
  H19    0.4596          0.8685         0.6500         0.071\*              
  C20    0.5985 (2)      1.0210 (2)     0.64057 (12)   0.0695 (7)           
  H20A   0.6400          1.0446         0.6039         0.083\*              
  H20B   0.5525          1.0681         0.6543         0.083\*              
  C21    0.7078 (2)      1.04170 (19)   0.70174 (12)   0.0595 (6)           
  C22    0.8205 (2)      1.0246 (2)     0.69331 (13)   0.0709 (7)           
  H22    0.8304          0.9999         0.6489         0.085\*              
  C23    0.9190 (3)      1.0439 (2)     0.75043 (16)   0.0812 (8)           
  H23    0.9946          1.0320         0.7443         0.097\*              
  C24    0.9055 (3)      1.0806 (2)     0.81618 (15)   0.0781 (8)           
  H24    0.9723          1.0943         0.8545         0.094\*              
  C25    0.7943 (3)      1.0970 (2)     0.82516 (14)   0.0806 (8)           
  H25    0.7846          1.1215         0.8696         0.097\*              
  C26    0.6963 (3)      1.0772 (2)     0.76821 (13)   0.0758 (7)           
  H26    0.6202          1.0880         0.7748         0.091\*              
  C27    0.3774 (3)      0.8892 (2)     0.55943 (14)   0.0695 (7)           
  C28    0.1891 (3)      0.9351 (3)     0.54875 (16)   0.0943 (9)           
  H28A   0.1342          0.8644         0.5125         0.113\*              
  H28B   0.2257          0.9955         0.5271         0.113\*              
  C29    0.1067 (3)      0.9618 (3)     0.59471 (19)   0.1302 (13)          
  H29A   0.0646          0.8986         0.6126         0.195\*              
  H29B   0.0384          0.9759         0.5690         0.195\*              
  H29C   0.1636          1.0284         0.6325         0.195\*              
  C30    0.4752 (2)      0.7986 (2)     1.09284 (12)   0.0640 (6)           
  H30    0.4203          0.8358         1.1002         0.077\*              
  C31    0.6034 (3)      0.8419 (2)     1.13540 (14)   0.0793 (7)           
  H31    0.6349          0.9087         1.1714         0.095\*              
  C32    0.6846 (3)      0.7867 (3)     1.12470 (16)   0.0868 (8)           
  H32    0.7700          0.8153         1.1541         0.104\*              
  C33    0.6400 (3)      0.6900 (3)     1.07104 (16)   0.0837 (8)           
  H33    0.6958          0.6537         1.0633         0.100\*              
  C34    0.5129 (2)      0.6461 (2)     1.02831 (13)   0.0667 (6)           
  H34    0.4828          0.5801         0.9918         0.080\*              
  C35    0.4297 (2)      0.70014 (18)   1.03960 (11)   0.0527 (5)           
  C36    0.2138 (2)      0.70135 (18)   0.98212 (10)   0.0486 (5)           
  C37    0.0921 (2)      0.61086 (17)   0.93655 (10)   0.0472 (5)           
  C38    0.1131 (2)      0.50964 (17)   0.92975 (10)   0.0503 (5)           
  C39    0.0195 (2)      0.38911 (18)   0.89275 (12)   0.0700 (7)           
  H39A   0.0112          0.3770         0.8437         0.105\*              
  H39B   −0.0676         0.3725         0.9024         0.105\*              
  H39C   0.0544          0.3399         0.9082         0.105\*              
  C40    −0.0169 (2)     0.62915 (18)   0.90837 (10)   0.0486 (5)           
  C41    −0.1392 (2)     0.54022 (17)   0.85620 (10)   0.0490 (5)           
  C42    −0.1335 (2)     0.4956 (2)     0.78968 (11)   0.0642 (6)           
  H42    −0.0510         0.5193         0.7775         0.077\*              
  C43    −0.2494 (3)     0.4158 (2)     0.74106 (12)   0.0730 (7)           
  H43    −0.2436         0.3865         0.6965         0.088\*              
  C44    −0.3731 (3)     0.3787 (2)     0.75699 (13)   0.0706 (7)           
  C45    −0.3777 (2)     0.4225 (2)     0.82360 (14)   0.0722 (7)           
  H45    −0.4601         0.3975         0.8358         0.087\*              
  C46    −0.2635 (2)     0.5025 (2)     0.87262 (12)   0.0620 (6)           
  H46    −0.2698         0.5314         0.9171         0.074\*              
  C47    −0.5008 (3)     0.2919 (2)     0.70330 (15)   0.1088 (11)          
  H47A   −0.4778         0.2659         0.6612         0.163\*              
  H47B   −0.5607         0.3265         0.6942         0.163\*              
  H47C   −0.5448         0.2283         0.7206         0.163\*              
  C48    −0.0969 (2)     0.77755 (18)   0.89797 (11)   0.0546 (6)           
  H48    −0.1760         0.7146         0.8644         0.065\*              
  C49    −0.0201 (2)     0.86357 (19)   0.86083 (12)   0.0654 (6)           
  H49A   −0.0807         0.8914         0.8401         0.078\*              
  H49B   0.0539          0.9282         0.8950         0.078\*              
  C50    0.0360 (2)      0.81547 (19)   0.80509 (12)   0.0611 (6)           
  C51    0.1668 (3)      0.8278 (2)     0.81830 (15)   0.0867 (8)           
  H51    0.2226          0.8663         0.8626         0.104\*              
  C52    0.2163 (3)      0.7838 (3)     0.76661 (19)   0.1075 (10)          
  H52    0.3050          0.7924         0.7764         0.129\*              
  C53    0.1357 (4)      0.7275 (3)     0.70104 (17)   0.1027 (10)          
  H53    0.1699          0.6993         0.6660         0.123\*              
  C54    0.0062 (3)      0.7131 (3)     0.68762 (14)   0.0938 (9)           
  H54    −0.0496         0.6736         0.6434         0.113\*              
  C55    −0.0432 (3)     0.7568 (2)     0.73906 (13)   0.0792 (7)           
  H55    −0.1326         0.7464         0.7290         0.095\*              
  C56    −0.1432 (2)     0.83904 (18)   0.95348 (12)   0.0559 (6)           
  C57    −0.3000 (2)     0.9187 (2)     0.96945 (12)   0.0712 (7)           
  H57A   −0.2362         0.9984         0.9827         0.085\*              
  H57B   −0.3104         0.8949         1.0112         0.085\*              
  C58    −0.4329 (3)     0.9022 (2)     0.92927 (14)   0.0898 (8)           
  H58A   −0.4228         0.9202         0.8863         0.135\*              
  H58B   −0.4643         0.9516         0.9558         0.135\*              
  H58C   −0.4973         0.8244         0.9199         0.135\*              
  ------ --------------- -------------- -------------- -------------------- --

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

  ----- ------------- ------------- ------------- ------------- -------------- -------------
        *U*^11^       *U*^22^       *U*^33^       *U*^12^       *U*^13^        *U*^23^
  O1    0.0967 (13)   0.0666 (11)   0.0890 (12)   0.0408 (10)   0.0529 (10)    0.0364 (10)
  O2    0.1053 (15)   0.157 (2)     0.0633 (12)   0.0714 (15)   0.0118 (11)    0.0198 (13)
  O3    0.0790 (12)   0.0933 (13)   0.0854 (12)   0.0542 (11)   0.0211 (10)    0.0268 (10)
  O4    0.0664 (10)   0.0462 (9)    0.0731 (10)   0.0302 (8)    0.0019 (8)     0.0076 (8)
  O5    0.0844 (12)   0.0958 (13)   0.0531 (10)   0.0533 (11)   0.0010 (9)     0.0034 (9)
  O6    0.0677 (10)   0.0708 (11)   0.0603 (9)    0.0456 (9)    0.0032 (8)     0.0033 (8)
  N1    0.0631 (12)   0.0593 (12)   0.0646 (12)   0.0269 (10)   0.0288 (10)    0.0165 (10)
  N2    0.0683 (12)   0.0587 (12)   0.0589 (11)   0.0290 (10)   0.0182 (10)    0.0138 (10)
  N3    0.0771 (13)   0.0679 (13)   0.0563 (11)   0.0393 (11)   0.0305 (10)    0.0248 (10)
  N4    0.0500 (11)   0.0447 (11)   0.0613 (11)   0.0261 (9)    0.0077 (9)     0.0117 (9)
  N5    0.0607 (12)   0.0452 (11)   0.0615 (11)   0.0280 (9)    0.0113 (10)    0.0136 (9)
  N6    0.0675 (12)   0.0537 (12)   0.0559 (11)   0.0363 (10)   −0.0058 (9)    0.0042 (9)
  C1    0.0691 (17)   0.0748 (18)   0.099 (2)     0.0304 (15)   0.0289 (16)    0.0060 (15)
  C2    0.083 (2)     0.091 (2)     0.155 (3)     0.0365 (19)   0.059 (2)      0.008 (2)
  C3    0.110 (3)     0.091 (3)     0.157 (3)     0.028 (2)     0.092 (3)      0.021 (2)
  C4    0.120 (3)     0.084 (2)     0.118 (2)     0.035 (2)     0.078 (2)      0.0294 (19)
  C5    0.0825 (19)   0.0724 (18)   0.0863 (18)   0.0255 (15)   0.0465 (16)    0.0224 (15)
  C6    0.0580 (15)   0.0572 (15)   0.0730 (16)   0.0168 (12)   0.0272 (13)    0.0028 (13)
  C7    0.0584 (14)   0.0550 (15)   0.0615 (14)   0.0218 (12)   0.0206 (12)    0.0124 (12)
  C8    0.0537 (13)   0.0542 (13)   0.0488 (12)   0.0230 (11)   0.0177 (10)    0.0131 (11)
  C9    0.0577 (14)   0.0597 (15)   0.0465 (12)   0.0260 (12)   0.0109 (11)    0.0118 (11)
  C10   0.0963 (19)   0.0688 (17)   0.0644 (15)   0.0409 (15)   0.0259 (14)    0.0242 (13)
  C11   0.0477 (12)   0.0528 (14)   0.0436 (12)   0.0165 (11)   0.0078 (10)    0.0088 (10)
  C12   0.0508 (13)   0.0546 (13)   0.0423 (12)   0.0233 (11)   0.0123 (10)    0.0088 (10)
  C13   0.0614 (15)   0.0665 (16)   0.0465 (13)   0.0158 (13)   0.0101 (11)    0.0093 (12)
  C14   0.0735 (16)   0.0625 (16)   0.0628 (16)   0.0111 (13)   0.0263 (14)    0.0123 (13)
  C15   0.0896 (19)   0.0717 (17)   0.0528 (15)   0.0370 (16)   0.0308 (14)    0.0194 (13)
  C16   0.0830 (19)   0.104 (2)     0.0425 (13)   0.0455 (18)   0.0106 (13)    0.0170 (14)
  C17   0.0558 (14)   0.0799 (17)   0.0482 (14)   0.0245 (13)   0.0083 (11)    0.0087 (13)
  C18   0.155 (3)     0.123 (3)     0.088 (2)     0.060 (2)     0.066 (2)      0.056 (2)
  C19   0.0682 (15)   0.0646 (15)   0.0545 (13)   0.0357 (13)   0.0191 (12)    0.0175 (12)
  C20   0.0818 (17)   0.0656 (16)   0.0653 (15)   0.0384 (14)   0.0125 (13)    0.0174 (13)
  C21   0.0676 (15)   0.0531 (14)   0.0584 (15)   0.0268 (12)   0.0148 (12)    0.0157 (11)
  C22   0.0697 (17)   0.0745 (17)   0.0682 (16)   0.0282 (14)   0.0213 (14)    0.0224 (13)
  C23   0.0619 (17)   0.0771 (19)   0.103 (2)     0.0280 (15)   0.0158 (16)    0.0279 (17)
  C24   0.082 (2)     0.0573 (16)   0.0770 (19)   0.0183 (14)   −0.0039 (15)   0.0207 (14)
  C25   0.094 (2)     0.0754 (19)   0.0606 (16)   0.0312 (17)   0.0121 (16)    0.0096 (14)
  C26   0.0777 (17)   0.0802 (19)   0.0651 (17)   0.0374 (15)   0.0150 (14)    0.0062 (14)
  C27   0.0703 (17)   0.0749 (18)   0.0681 (18)   0.0339 (15)   0.0199 (14)    0.0227 (14)
  C28   0.0720 (18)   0.093 (2)     0.121 (2)     0.0429 (17)   0.0049 (18)    0.0337 (19)
  C29   0.110 (3)     0.145 (3)     0.185 (4)     0.088 (3)     0.056 (3)      0.069 (3)
  C30   0.0568 (15)   0.0622 (16)   0.0718 (16)   0.0288 (13)   0.0098 (13)    0.0141 (13)
  C31   0.0630 (17)   0.0732 (18)   0.0826 (18)   0.0192 (15)   0.0029 (14)    0.0134 (14)
  C32   0.0466 (15)   0.092 (2)     0.109 (2)     0.0200 (16)   0.0009 (15)    0.0339 (19)
  C33   0.0530 (16)   0.086 (2)     0.118 (2)     0.0347 (15)   0.0158 (16)    0.0331 (19)
  C34   0.0590 (15)   0.0660 (16)   0.0834 (17)   0.0333 (13)   0.0197 (13)    0.0236 (13)
  C35   0.0488 (13)   0.0527 (14)   0.0617 (14)   0.0247 (11)   0.0125 (11)    0.0216 (12)
  C36   0.0538 (13)   0.0473 (13)   0.0527 (13)   0.0282 (11)   0.0133 (10)    0.0172 (11)
  C37   0.0514 (13)   0.0460 (12)   0.0505 (12)   0.0281 (11)   0.0103 (10)    0.0139 (10)
  C38   0.0570 (14)   0.0468 (13)   0.0497 (12)   0.0252 (11)   0.0112 (11)    0.0146 (10)
  C39   0.0757 (16)   0.0449 (14)   0.0826 (17)   0.0272 (13)   0.0033 (13)    0.0124 (12)
  C40   0.0576 (13)   0.0498 (13)   0.0448 (12)   0.0278 (11)   0.0139 (10)    0.0160 (10)
  C41   0.0560 (13)   0.0470 (13)   0.0480 (13)   0.0279 (11)   0.0078 (11)    0.0135 (10)
  C42   0.0650 (15)   0.0743 (17)   0.0573 (15)   0.0386 (14)   0.0113 (12)    0.0117 (13)
  C43   0.0835 (19)   0.0774 (18)   0.0542 (15)   0.0437 (16)   0.0008 (14)    0.0027 (13)
  C44   0.0768 (18)   0.0536 (15)   0.0696 (17)   0.0253 (14)   −0.0079 (14)   0.0158 (13)
  C45   0.0599 (15)   0.0656 (17)   0.0803 (18)   0.0141 (13)   0.0089 (14)    0.0302 (15)
  C46   0.0644 (16)   0.0639 (15)   0.0572 (14)   0.0239 (13)   0.0173 (12)    0.0221 (12)
  C47   0.096 (2)     0.082 (2)     0.106 (2)     0.0169 (18)   −0.0275 (18)   0.0158 (18)
  C48   0.0609 (14)   0.0509 (13)   0.0538 (13)   0.0333 (12)   0.0023 (11)    0.0075 (11)
  C49   0.0808 (17)   0.0587 (15)   0.0656 (15)   0.0418 (14)   0.0127 (13)    0.0156 (12)
  C50   0.0661 (16)   0.0585 (15)   0.0641 (15)   0.0339 (13)   0.0132 (13)    0.0162 (12)
  C51   0.0710 (18)   0.100 (2)     0.0845 (19)   0.0420 (17)   0.0091 (15)    0.0132 (16)
  C52   0.076 (2)     0.141 (3)     0.117 (3)     0.062 (2)     0.029 (2)      0.025 (2)
  C53   0.107 (3)     0.136 (3)     0.089 (2)     0.072 (2)     0.042 (2)      0.028 (2)
  C54   0.101 (2)     0.116 (3)     0.0665 (18)   0.058 (2)     0.0163 (17)    0.0102 (16)
  C55   0.0745 (17)   0.099 (2)     0.0676 (17)   0.0487 (16)   0.0117 (15)    0.0125 (15)
  C56   0.0560 (14)   0.0507 (13)   0.0566 (15)   0.0250 (11)   0.0038 (12)    0.0082 (11)
  C57   0.0790 (17)   0.0708 (17)   0.0755 (16)   0.0488 (15)   0.0207 (14)    0.0098 (13)
  C58   0.0792 (19)   0.098 (2)     0.105 (2)     0.0576 (17)   0.0228 (16)    0.0164 (17)
  ----- ------------- ------------- ------------- ------------- -------------- -------------

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

  ----------------------- -------------- ----------------------- --------------
  O1---C7                 1.248 (3)      C24---C25               1.358 (4)
  O2---C27                1.201 (3)      C24---H24               0.9300
  O3---C27                1.320 (3)      C25---C26               1.374 (3)
  O3---C28                1.457 (3)      C25---H25               0.9300
  O4---C36                1.252 (2)      C26---H26               0.9300
  O5---C56                1.195 (2)      C28---C29               1.475 (4)
  O6---C56                1.327 (2)      C28---H28A              0.9700
  O6---C57                1.456 (2)      C28---H28B              0.9700
  N1---C7                 1.375 (3)      C29---H29A              0.9600
  N1---N2                 1.401 (2)      C29---H29B              0.9600
  N1---C6                 1.415 (3)      C29---H29C              0.9600
  N2---C9                 1.309 (3)      C30---C35               1.374 (3)
  N3---C11                1.325 (3)      C30---C31               1.383 (3)
  N3---C19                1.449 (3)      C30---H30               0.9300
  N3---H3A                0.8600         C31---C32               1.376 (4)
  N4---C36                1.373 (2)      C31---H31               0.9300
  N4---N5                 1.403 (2)      C32---C33               1.364 (4)
  N4---C35                1.416 (3)      C32---H32               0.9300
  N5---C38                1.310 (2)      C33---C34               1.374 (3)
  N6---C40                1.331 (2)      C33---H33               0.9300
  N6---C48                1.445 (2)      C34---C35               1.385 (3)
  N6---H6                 0.8600         C34---H34               0.9300
  C1---C6                 1.378 (3)      C36---C37               1.433 (3)
  C1---C2                 1.396 (4)      C37---C40               1.390 (3)
  C1---H1                 0.9300         C37---C38               1.433 (3)
  C2---C3                 1.366 (5)      C38---C39               1.483 (3)
  C2---H2                 0.9300         C39---H39A              0.9600
  C3---C4                 1.364 (4)      C39---H39B              0.9600
  C3---H3                 0.9300         C39---H39C              0.9600
  C4---C5                 1.383 (3)      C40---C41               1.482 (3)
  C4---H4                 0.9300         C41---C42               1.379 (3)
  C5---C6                 1.383 (3)      C41---C46               1.383 (3)
  C5---H5                 0.9300         C42---C43               1.381 (3)
  C7---C8                 1.443 (3)      C42---H42               0.9300
  C8---C11                1.392 (3)      C43---C44               1.373 (3)
  C8---C9                 1.426 (3)      C43---H43               0.9300
  C9---C10                1.492 (3)      C44---C45               1.374 (3)
  C10---H10A              0.9600         C44---C47               1.518 (3)
  C10---H10B              0.9600         C45---C46               1.375 (3)
  C10---H10C              0.9600         C45---H45               0.9300
  C11---C12               1.491 (3)      C46---H46               0.9300
  C12---C13               1.371 (3)      C47---H47A              0.9600
  C12---C17               1.379 (3)      C47---H47B              0.9600
  C13---C14               1.384 (3)      C47---H47C              0.9600
  C13---H13               0.9300         C48---C56               1.518 (3)
  C14---C15               1.370 (3)      C48---C49               1.540 (3)
  C14---H14               0.9300         C48---H48               0.9800
  C15---C16               1.375 (3)      C49---C50               1.510 (3)
  C15---C18               1.521 (3)      C49---H49A              0.9700
  C16---C17               1.377 (3)      C49---H49B              0.9700
  C16---H16               0.9300         C50---C51               1.372 (3)
  C17---H17               0.9300         C50---C55               1.374 (3)
  C18---H18A              0.9599         C51---C52               1.378 (4)
  C18---H18B              0.9600         C51---H51               0.9300
  C18---H18C              0.9600         C52---C53               1.368 (4)
  C19---C27               1.512 (3)      C52---H52               0.9300
  C19---C20               1.538 (3)      C53---C54               1.350 (4)
  C19---H19               0.9800         C53---H53               0.9300
  C20---C21               1.506 (3)      C54---C55               1.371 (3)
  C20---H20A              0.9700         C54---H54               0.9300
  C20---H20B              0.9700         C55---H55               0.9300
  C21---C26               1.375 (3)      C57---C58               1.491 (3)
  C21---C22               1.378 (3)      C57---H57A              0.9700
  C22---C23               1.382 (3)      C57---H57B              0.9700
  C22---H22               0.9300         C58---H58A              0.9600
  C23---C24               1.373 (3)      C58---H58B              0.9600
  C23---H23               0.9300         C58---H58C              0.9600
                                                                 
  C27---O3---C28          118.0 (2)      C29---C28---H28B        110.2
  C56---O6---C57          117.64 (17)    H28A---C28---H28B       108.5
  C7---N1---N2            111.98 (17)    C28---C29---H29A        109.5
  C7---N1---C6            128.7 (2)      C28---C29---H29B        109.5
  N2---N1---C6            119.28 (19)    H29A---C29---H29B       109.5
  C9---N2---N1            106.36 (17)    C28---C29---H29C        109.5
  C11---N3---C19          128.05 (18)    H29A---C29---H29C       109.5
  C11---N3---H3A          116.0          H29B---C29---H29C       109.5
  C19---N3---H3A          116.0          C35---C30---C31         119.5 (2)
  C36---N4---N5           111.77 (16)    C35---C30---H30         120.2
  C36---N4---C35          129.02 (18)    C31---C30---H30         120.2
  N5---N4---C35           119.18 (16)    C32---C31---C30         120.3 (3)
  C38---N5---N4           106.38 (16)    C32---C31---H31         119.9
  C40---N6---C48          127.15 (18)    C30---C31---H31         119.9
  C40---N6---H6           116.4          C33---C32---C31         120.0 (3)
  C48---N6---H6           116.4          C33---C32---H32         120.0
  C6---C1---C2            118.7 (3)      C31---C32---H32         120.0
  C6---C1---H1            120.7          C32---C33---C34         120.3 (3)
  C2---C1---H1            120.7          C32---C33---H33         119.9
  C3---C2---C1            120.7 (3)      C34---C33---H33         119.9
  C3---C2---H2            119.7          C33---C34---C35         120.0 (2)
  C1---C2---H2            119.7          C33---C34---H34         120.0
  C4---C3---C2            120.1 (3)      C35---C34---H34         120.0
  C4---C3---H3            119.9          C30---C35---C34         119.9 (2)
  C2---C3---H3            119.9          C30---C35---N4          121.19 (19)
  C3---C4---C5            120.5 (3)      C34---C35---N4          118.9 (2)
  C3---C4---H4            119.7          O4---C36---N4           125.45 (19)
  C5---C4---H4            119.7          O4---C36---C37          129.52 (18)
  C6---C5---C4            119.4 (3)      N4---C36---C37          105.02 (17)
  C6---C5---H5            120.3          C40---C37---C38         132.1 (2)
  C4---C5---H5            120.3          C40---C37---C36         122.48 (18)
  C1---C6---C5            120.6 (2)      C38---C37---C36         105.47 (17)
  C1---C6---N1            119.3 (2)      N5---C38---C37          111.32 (19)
  C5---C6---N1            120.1 (2)      N5---C38---C39          118.58 (19)
  O1---C7---N1            126.4 (2)      C37---C38---C39         130.0 (2)
  O1---C7---C8            129.1 (2)      C38---C39---H39A        109.5
  N1---C7---C8            104.5 (2)      C38---C39---H39B        109.5
  C11---C8---C9           132.3 (2)      H39A---C39---H39B       109.5
  C11---C8---C7           122.2 (2)      C38---C39---H39C        109.5
  C9---C8---C7            105.55 (18)    H39A---C39---H39C       109.5
  N2---C9---C8            111.57 (19)    H39B---C39---H39C       109.5
  N2---C9---C10           118.3 (2)      N6---C40---C37          118.00 (19)
  C8---C9---C10           130.1 (2)      N6---C40---C41          117.83 (18)
  C9---C10---H10A         109.5          C37---C40---C41         124.17 (18)
  C9---C10---H10B         109.5          C42---C41---C46         118.2 (2)
  H10A---C10---H10B       109.5          C42---C41---C40         121.3 (2)
  C9---C10---H10C         109.5          C46---C41---C40         120.46 (19)
  H10A---C10---H10C       109.5          C41---C42---C43         120.4 (2)
  H10B---C10---H10C       109.5          C41---C42---H42         119.8
  N3---C11---C8           119.18 (19)    C43---C42---H42         119.8
  N3---C11---C12          120.08 (18)    C44---C43---C42         121.5 (2)
  C8---C11---C12          120.7 (2)      C44---C43---H43         119.2
  C13---C12---C17         119.0 (2)      C42---C43---H43         119.2
  C13---C12---C11         120.66 (18)    C43---C44---C45         117.6 (2)
  C17---C12---C11         120.16 (19)    C43---C44---C47         121.5 (3)
  C12---C13---C14         119.9 (2)      C45---C44---C47         120.9 (3)
  C12---C13---H13         120.0          C44---C45---C46         121.7 (2)
  C14---C13---H13         120.0          C44---C45---H45         119.2
  C15---C14---C13         121.8 (2)      C46---C45---H45         119.2
  C15---C14---H14         119.1          C45---C46---C41         120.5 (2)
  C13---C14---H14         119.1          C45---C46---H46         119.8
  C14---C15---C16         117.4 (2)      C41---C46---H46         119.8
  C14---C15---C18         121.0 (3)      C44---C47---H47A        109.5
  C16---C15---C18         121.7 (2)      C44---C47---H47B        109.5
  C15---C16---C17         121.9 (2)      H47A---C47---H47B       109.5
  C15---C16---H16         119.1          C44---C47---H47C        109.5
  C17---C16---H16         119.1          H47A---C47---H47C       109.5
  C16---C17---C12         119.9 (2)      H47B---C47---H47C       109.5
  C16---C17---H17         120.0          N6---C48---C56          109.45 (17)
  C12---C17---H17         120.0          N6---C48---C49          111.18 (18)
  C15---C18---H18A        109.5          C56---C48---C49         107.89 (17)
  C15---C18---H18B        109.5          N6---C48---H48          109.4
  H18A---C18---H18B       109.5          C56---C48---H48         109.4
  C15---C18---H18C        109.5          C49---C48---H48         109.4
  H18A---C18---H18C       109.5          C50---C49---C48         114.14 (18)
  H18B---C18---H18C       109.5          C50---C49---H49A        108.7
  N3---C19---C27          110.08 (19)    C48---C49---H49A        108.7
  N3---C19---C20          110.38 (19)    C50---C49---H49B        108.7
  C27---C19---C20         108.61 (18)    C48---C49---H49B        108.7
  N3---C19---H19          109.2          H49A---C49---H49B       107.6
  C27---C19---H19         109.2          C51---C50---C55         117.6 (2)
  C20---C19---H19         109.2          C51---C50---C49         121.6 (2)
  C21---C20---C19         113.60 (19)    C55---C50---C49         120.8 (2)
  C21---C20---H20A        108.8          C50---C51---C52         120.7 (3)
  C19---C20---H20A        108.8          C50---C51---H51         119.6
  C21---C20---H20B        108.8          C52---C51---H51         119.6
  C19---C20---H20B        108.8          C53---C52---C51         120.3 (3)
  H20A---C20---H20B       107.7          C53---C52---H52         119.8
  C26---C21---C22         118.0 (2)      C51---C52---H52         119.8
  C26---C21---C20         120.3 (2)      C54---C53---C52         119.5 (3)
  C22---C21---C20         121.7 (2)      C54---C53---H53         120.2
  C21---C22---C23         120.4 (2)      C52---C53---H53         120.2
  C21---C22---H22         119.8          C53---C54---C55         120.2 (3)
  C23---C22---H22         119.8          C53---C54---H54         119.9
  C24---C23---C22         120.2 (3)      C55---C54---H54         119.9
  C24---C23---H23         119.9          C54---C55---C50         121.6 (2)
  C22---C23---H23         119.9          C54---C55---H55         119.2
  C25---C24---C23         119.9 (3)      C50---C55---H55         119.2
  C25---C24---H24         120.0          O5---C56---O6           125.0 (2)
  C23---C24---H24         120.0          O5---C56---C48          124.8 (2)
  C24---C25---C26         119.7 (3)      O6---C56---C48          110.16 (18)
  C24---C25---H25         120.2          O6---C57---C58          107.41 (19)
  C26---C25---H25         120.2          O6---C57---H57A         110.2
  C25---C26---C21         121.8 (2)      C58---C57---H57A        110.2
  C25---C26---H26         119.1          O6---C57---H57B         110.2
  C21---C26---H26         119.1          C58---C57---H57B        110.2
  O2---C27---O3           124.7 (2)      H57A---C57---H57B       108.5
  O2---C27---C19          124.7 (2)      C57---C58---H58A        109.5
  O3---C27---C19          110.4 (2)      C57---C58---H58B        109.5
  O3---C28---C29          107.6 (2)      H58A---C58---H58B       109.5
  O3---C28---H28A         110.2          C57---C58---H58C        109.5
  C29---C28---H28A        110.2          H58A---C58---H58C       109.5
  O3---C28---H28B         110.2          H58B---C58---H58C       109.5
                                                                 
  C7---N1---N2---C9       −0.9 (2)       C20---C19---C27---O3    −77.0 (2)
  C6---N1---N2---C9       177.74 (19)    C27---O3---C28---C29    173.4 (2)
  C36---N4---N5---C38     0.9 (2)        C35---C30---C31---C32   −0.2 (4)
  C35---N4---N5---C38     179.14 (17)    C30---C31---C32---C33   1.4 (4)
  C6---C1---C2---C3       0.3 (5)        C31---C32---C33---C34   −1.3 (4)
  C1---C2---C3---C4       −0.5 (5)       C32---C33---C34---C35   0.1 (4)
  C2---C3---C4---C5       0.5 (5)        C31---C30---C35---C34   −1.0 (3)
  C3---C4---C5---C6       −0.3 (5)       C31---C30---C35---N4    177.2 (2)
  C2---C1---C6---C5       −0.1 (4)       C33---C34---C35---C30   1.0 (3)
  C2---C1---C6---N1       179.3 (2)      C33---C34---C35---N4    −177.2 (2)
  C4---C5---C6---C1       0.1 (4)        C36---N4---C35---C30    25.2 (3)
  C4---C5---C6---N1       −179.3 (2)     N5---N4---C35---C30     −152.77 (19)
  C7---N1---C6---C1       157.5 (2)      C36---N4---C35---C34    −156.7 (2)
  N2---N1---C6---C1       −20.9 (3)      N5---N4---C35---C34     25.4 (3)
  C7---N1---C6---C5       −23.1 (4)      N5---N4---C36---O4      178.62 (19)
  N2---N1---C6---C5       158.5 (2)      C35---N4---C36---O4     0.6 (3)
  N2---N1---C7---O1       −179.0 (2)     N5---N4---C36---C37     −1.7 (2)
  C6---N1---C7---O1       2.5 (4)        C35---N4---C36---C37    −179.78 (19)
  N2---N1---C7---C8       1.7 (2)        O4---C36---C37---C40    1.4 (3)
  C6---N1---C7---C8       −176.8 (2)     N4---C36---C37---C40    −178.28 (18)
  O1---C7---C8---C11      −2.5 (4)       O4---C36---C37---C38    −178.5 (2)
  N1---C7---C8---C11      176.71 (19)    N4---C36---C37---C38    1.9 (2)
  O1---C7---C8---C9       179.0 (2)      N4---N5---C38---C37     0.4 (2)
  N1---C7---C8---C9       −1.8 (2)       N4---N5---C38---C39     −177.18 (18)
  N1---N2---C9---C8       −0.4 (2)       C40---C37---C38---N5    178.7 (2)
  N1---N2---C9---C10      177.50 (18)    C36---C37---C38---N5    −1.4 (2)
  C11---C8---C9---N2      −176.9 (2)     C40---C37---C38---C39   −4.1 (4)
  C7---C8---C9---N2       1.4 (2)        C36---C37---C38---C39   175.8 (2)
  C11---C8---C9---C10     5.5 (4)        C48---N6---C40---C37    165.84 (19)
  C7---C8---C9---C10      −176.2 (2)     C48---N6---C40---C41    −14.5 (3)
  C19---N3---C11---C8     −174.1 (2)     C38---C37---C40---N6    173.7 (2)
  C19---N3---C11---C12    4.7 (3)        C36---C37---C40---N6    −6.1 (3)
  C9---C8---C11---N3      −176.2 (2)     C38---C37---C40---C41   −6.0 (4)
  C7---C8---C11---N3      5.8 (3)        C36---C37---C40---C41   174.20 (18)
  C9---C8---C11---C12     5.0 (4)        N6---C40---C41---C42    112.5 (2)
  C7---C8---C11---C12     −173.09 (19)   C37---C40---C41---C42   −67.8 (3)
  N3---C11---C12---C13    90.7 (3)       N6---C40---C41---C46    −65.4 (3)
  C8---C11---C12---C13    −90.5 (3)      C37---C40---C41---C46   114.3 (2)
  N3---C11---C12---C17    −93.4 (3)      C46---C41---C42---C43   0.4 (3)
  C8---C11---C12---C17    85.4 (3)       C40---C41---C42---C43   −177.6 (2)
  C17---C12---C13---C14   −1.9 (3)       C41---C42---C43---C44   0.1 (4)
  C11---C12---C13---C14   174.0 (2)      C42---C43---C44---C45   −0.9 (4)
  C12---C13---C14---C15   0.0 (4)        C42---C43---C44---C47   179.4 (2)
  C13---C14---C15---C16   1.3 (4)        C43---C44---C45---C46   1.3 (4)
  C13---C14---C15---C18   179.7 (2)      C47---C44---C45---C46   −179.0 (2)
  C14---C15---C16---C17   −0.7 (4)       C44---C45---C46---C41   −0.9 (4)
  C18---C15---C16---C17   −179.1 (3)     C42---C41---C46---C45   0.0 (3)
  C15---C16---C17---C12   −1.2 (4)       C40---C41---C46---C45   178.0 (2)
  C13---C12---C17---C16   2.5 (3)        C40---N6---C48---C56    134.3 (2)
  C11---C12---C17---C16   −173.5 (2)     C40---N6---C48---C49    −106.6 (2)
  C11---N3---C19---C27    −120.7 (2)     N6---C48---C49---C50    58.3 (2)
  C11---N3---C19---C20    119.4 (2)      C56---C48---C49---C50   178.36 (19)
  N3---C19---C20---C21    −68.9 (2)      C48---C49---C50---C51   −95.1 (3)
  C27---C19---C20---C21   170.4 (2)      C48---C49---C50---C55   84.4 (3)
  C19---C20---C21---C26   −94.8 (3)      C55---C50---C51---C52   0.8 (4)
  C19---C20---C21---C22   84.4 (3)       C49---C50---C51---C52   −179.7 (3)
  C26---C21---C22---C23   −0.6 (4)       C50---C51---C52---C53   0.4 (5)
  C20---C21---C22---C23   −179.8 (2)     C51---C52---C53---C54   −1.4 (5)
  C21---C22---C23---C24   −0.2 (4)       C52---C53---C54---C55   1.3 (5)
  C22---C23---C24---C25   0.6 (4)        C53---C54---C55---C50   −0.2 (5)
  C23---C24---C25---C26   −0.3 (4)       C51---C50---C55---C54   −0.9 (4)
  C24---C25---C26---C21   −0.5 (4)       C49---C50---C55---C54   179.5 (2)
  C22---C21---C26---C25   1.0 (4)        C57---O6---C56---O5     4.4 (3)
  C20---C21---C26---C25   −179.9 (2)     C57---O6---C56---C48    −172.72 (19)
  C28---O3---C27---O2     −1.8 (4)       N6---C48---C56---O5     21.9 (3)
  C28---O3---C27---C19    173.7 (2)      C49---C48---C56---O5    −99.2 (3)
  N3---C19---C27---O2     −22.5 (3)      N6---C48---C56---O6     −160.91 (17)
  C20---C19---C27---O2    98.5 (3)       C49---C48---C56---O6    78.0 (2)
  N3---C19---C27---O3     162.01 (19)    C56---O6---C57---C58    −171.0 (2)
  ----------------------- -------------- ----------------------- --------------

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

  ---------------------------------------
  Cg6 is the centroid of C30--C35 ring.
  ---------------------------------------

  ---------------------- --------- --------- ----------- ---------------
  *D*---H···*A*          *D*---H   H···*A*   *D*···*A*   *D*---H···*A*
  N3---H3A···O1          0.86      2.01      2.713 (2)   138
  N6---H6···O4           0.86      2.03      2.698 (2)   133
  C16---H16···O6^i^      0.93      2.51      3.397 (3)   161
  C28---H28B···O1^ii^    0.97      2.44      3.357 (3)   157
  C45---H45···Cg6^iii^   0.93      2.77      3.449 (3)   130
  C57---H57B···Cg6^iv^   0.96      2.78      3.663 (3)   152
  ---------------------- --------- --------- ----------- ---------------

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

###### Hydrogen-bond geometry (Å, °)

*Cg*6 is the centroid of C30--C35 ring.

  *D*---H⋯*A*              *D*---H   H⋯*A*   *D*⋯*A*     *D*---H⋯*A*
  ------------------------ --------- ------- ----------- -------------
  N3---H3*A*⋯O1            0.86      2.01    2.713 (2)   138
  N6---H6⋯O4               0.86      2.03    2.698 (2)   133
  C16---H16⋯O6^i^          0.93      2.51    3.397 (3)   161
  C28---H28*B*⋯O1^ii^      0.97      2.44    3.357 (3)   157
  C45---H45⋯*Cg*6^iii^     0.93      2.77    3.449 (3)   130
  C57---H57*B*⋯*Cg*6^iv^   0.96      2.78    3.663 (3)   152

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