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

For the preparation of the title compound see: Godt *et al.* (2000[@bb1]). For a related structure, see: Margraf *et al.* (2009[@bb2]). For the treatment of the disordered solvent, see: Spek (2009[@bb6]).

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

 {#sec2.1}

### Crystal data {#sec2.1.1}

C~46~H~52~N~3~O~9~·3C~6~H~6~*M* *~r~* = 1025.23Triclinic,*a* = 10.0810 (13) Å*b* = 11.7372 (16) Å*c* = 26.241 (4) Åα = 98.324 (10)°β = 92.765 (11)°γ = 105.308 (10)°*V* = 2951.1 (7) Å^3^*Z* = 2Mo *K*α radiationμ = 0.08 mm^−1^*T* = 164 K0.70 × 0.20 × 0.20 mm

### Data collection {#sec2.1.2}

Siemens SMART 1K CCD diffractometerAbsorption correction: multi-scan (*SADABS*; Sheldrick, 2000[@bb3]) *T* ~min~ = 0.878, *T* ~max~ = 0.98543135 measured reflections12901 independent reflections6172 reflections with *I* \> 2σ(*I*)*R* ~int~ = 0.054

### Refinement {#sec2.1.3}

*R*\[*F* ^2^ \> 2σ(*F* ^2^)\] = 0.072*wR*(*F* ^2^) = 0.194*S* = 1.0412901 reflections667 parametersH-atom parameters constrainedΔρ~max~ = 0.41 e Å^−3^Δρ~min~ = −0.40 e Å^−3^

 {#d5e605}

Data collection: *SMART* (Siemens, 1995[@bb5]); cell refinement: *SMART*; data reduction: *SAINT* (Siemens, 1995[@bb5]); program(s) used to solve structure: *SHELXS97* (Sheldrick, 2008[@bb4]); program(s) used to refine structure: *SHELXL97* (Sheldrick, 2008[@bb4]); molecular graphics: *SHELXTL* (Sheldrick, 2008[@bb4]); software used to prepare material for publication: *SHELXL97*.

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

Crystal structure: contains datablocks global, I. DOI: [10.1107/S1600536810007294/lh5001sup1.cif](http://dx.doi.org/10.1107/S1600536810007294/lh5001sup1.cif)

Structure factors: contains datablocks I. DOI: [10.1107/S1600536810007294/lh5001Isup2.hkl](http://dx.doi.org/10.1107/S1600536810007294/lh5001Isup2.hkl)

Additional supplementary materials: [crystallographic information](http://scripts.iucr.org/cgi-bin/sendsupfiles?lh5001&file=lh5001sup0.html&mime=text/html); [3D view](http://scripts.iucr.org/cgi-bin/sendcif?lh5001sup1&Qmime=cif); [checkCIF report](http://scripts.iucr.org/cgi-bin/paper?lh5001&checkcif=yes)

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: [LH5001](http://scripts.iucr.org/cgi-bin/sendsup?lh5001)).

Comment
=======

The title compound was prepared as a reference compound for pulsed electron-electron double resonance measurements (Godt *et al.*, 2000).

The molecular structure is shown in Fig. 1. The 2,2,5,5-tetramethyl-1-oxyl-3-pyrroline-3-carbonyl group attached to atom O7 is disordered over two orientations with equal occupancies. Short intermolecular contact distances \[O8···O8(at 1-x,1-y,-z)=2.371 (5)Å and O8\'···O8\'(at 1-x,-y,-z)=2.354 (5) Å\] show that adjacent groups should occupy alternating orientations along the b-direction, resulting in space group symmetry P 1 with Z\'=2. A refinement as an ordered structure in P 1, however, resulted in much higher R-values, showing that the packing must be randomly disordered along at least one other direction.

Each of the 1-oxyl-3-pyrroline groups is approximately planar \[mean deviation from plane: 0.026 (2), 0.012 (2), 0.034 (4) and 0.011 (4)Å respectively\] and is coplanar with the carbonyloxy group to which it is bonded \[torsion angles O1---C8---C9---C10: -0.7 (3)° , O4---C23---C24---C25: 2.4 (4)° , O7---C38---C39---C40: -4.5 (7)° and O7---C38\'-C39\'-C40\': 10.5 (9)° \]. Planarity of this group also has been observed in a related crystal structure (Margraf *et al.*, 2009). The acetoxyphenyl groups are non-planar \[torsion angles: C8---O1---C5---C6=-68.2 (3)° , C23---O4---C20---C19=86.6 (3)° , C38---O7---C35---C34=-78.9 (5)° and C38\'-O7---C35---C34=67.7 (5)° .

The crystal packing is shown in Fig. 2. The asymmetric unit contains a triphenylmethane-4,4\',4\"-triyl tris(2,2,5,5-tetramethyl-1-oxyl-3-pyrroline-3-carboxylate) molecule, two benzene solvent molecules in general positions and two benzene solvent molecules positioned about inversion centers. One of the latter groups was found to be seriously disordered and was included in the calculations by using program PLATON/SQUEEZE (Spek, 2009). There are five intermolecular C---H···O contacts with H···O distances between 2.44 and 2.58 Å and four intermolecular C---H···π~benzene~ contacts with H···Cg distances between 2.78 and 2.94 Å (Table 1, Cg represents the centroid of the benzene ring).

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

The title compound was prepared from tris(4-hydroxyphenyl)methane in analogy to the procedure described by Godt *et al.* (2000). Single crystals were obtained by recrystallization of the compound from benzene.

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

The H atoms were positioned geometrically and treated as riding: C~primary~---H=1.00 Å, C~methyl~---H=0.98 Å, C~planar~---H=0.95 Å, U~iso~(*H*)=1.2U~eq~(C~non-methyl~) and U~iso~(*H*)=1.5U~eq~(C~methyl~). A benzene solvent molecule seriously disordered about the inversion center at (0, 0, 0) was accounted for by using the program PLATON/SQUEEZE (Spek, 2009). The electron density count in this region was found to be 42 electrons, in perfect agreement with the value expected for a benzene molecule and the contribution from the additional benzene molecule was added to the empirical formula. The 2,2,5,5-tetramethyl-1-oxyl-3-pyrroline-3-carbonyl group attached to atom O7 was found to be disordered over two possible orientations. Consequently, atoms in this group were refined as split atoms and treated as isotropic, except for the O atoms which were refined with anisotropic displacement parameters. The occupancy factor refined to 0.494 (2) for atoms, O8, O9, N3 and C38 → C46 and to 0.506 (2) for atoms O8\', O9\', N3\' and C38\' → C46\'. A refinement as an ordered structure in space group P 1 converged at wR(F^2^)=0.295, R\[F^2^\>2σ(F^2^)\]=0.107 and showed residual density up to 1.21 e.A^-3^ in the 2,2,5,5-tetramethyl-1-oxyl-3-pyrroline-3-carbonyl group, which was disordered in space group P 1. Thus an ordered structure can be excluded. Oxygen atom O7 could not be split to meaningful positions within the experimental resolution. As a result, the observed values of the C35-O7-C38 and C35-O7-C38\' angles \[128.4 (3) and 140.5 (3)° \] are too large.

Figures
=======

![The asymmetric unit of the title compound shown with 50% probability displacement ellipsoids. The H atoms are drawn as small spheres of arbitrary radius. Symmetry equivalent atoms are related by i: 2-x, 1-y, 1-z. A disorder component is shown with open bonds.](e-66-0o729-fig1){#Fap1}

![The crystal packing of the title compound, viewed down the a axis. H atoms have been omitted. Along the b-direction adjacent molecules are shown with alternating orientations of the disordered side-chain.](e-66-0o729-fig2){#Fap2}

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

  ------------------------------ --------------------------------------
  C~46~H~52~N~3~O~9~·3C~6~H~6~   *Z* = 2
  *M~r~* = 1025.23               *F*(000) = 1094
  Triclinic, *P*1                *D*~x~ = 1.154 Mg m^−3^
  Hall symbol: -P 1              Mo *K*α radiation, λ = 0.71073 Å
  *a* = 10.0810 (13) Å           Cell parameters from 204 reflections
  *b* = 11.7372 (16) Å           θ = 3--23°
  *c* = 26.241 (4) Å             µ = 0.08 mm^−1^
  α = 98.324 (10)°               *T* = 164 K
  β = 92.765 (11)°               Rod, yellow
  γ = 105.308 (10)°              0.70 × 0.20 × 0.20 mm
  *V* = 2951.1 (7) Å^3^          
  ------------------------------ --------------------------------------

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

  --------------------------------------------------------------- --------------------------------------
  Siemens SMART 1K CCD diffractometer                             12901 independent reflections
  Radiation source: normal-focus sealed tube                      6172 reflections with *I* \> 2σ(*I*)
  graphite                                                        *R*~int~ = 0.054
  ω scans                                                         θ~max~ = 27.5°, θ~min~ = 1.6°
  Absorption correction: multi-scan (*SADABS*; Sheldrick, 2000)   *h* = −13→13
  *T*~min~ = 0.878, *T*~max~ = 0.985                              *k* = −14→15
  43135 measured reflections                                      *l* = −32→33
  --------------------------------------------------------------- --------------------------------------

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*\[*F*^2^ \> 2σ(*F*^2^)\] = 0.072   Hydrogen site location: inferred from neighbouring sites
  *wR*(*F*^2^) = 0.194                  H-atom parameters constrained
  *S* = 1.04                            *w* = 1/\[σ^2^(*F*~o~^2^) + (0.09*P*)^2^\] where *P* = (*F*~o~^2^ + 2*F*~c~^2^)/3
  12901 reflections                     (Δ/σ)~max~ = 0.002
  667 parameters                        Δρ~max~ = 0.41 e Å^−3^
  0 restraints                          Δρ~min~ = −0.40 e Å^−3^
  ------------------------------------- -----------------------------------------------------------------------------------

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

  -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
  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. 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~   Occ. (\<1)
  O1      0.53115 (18)   −0.01253 (13)   0.36733 (6)     0.0452 (4)           
  O2      0.72796 (17)   0.08878 (15)    0.41627 (7)     0.0503 (5)           
  O3      0.6843 (2)     −0.28486 (17)   0.51844 (8)     0.0653 (6)           
  O4      0.81097 (19)   0.83869 (14)    0.30718 (7)     0.0582 (5)           
  O5      0.8868 (2)     0.81827 (17)    0.22723 (9)     0.0745 (6)           
  O6      1.12533 (19)   1.29224 (14)    0.25223 (7)     0.0590 (5)           
  O7      0.4972 (2)     0.25906 (19)    0.03656 (8)     0.0798 (7)           
  O8      0.5327 (5)     0.4303 (3)      0.02292 (14)    0.0667 (13)          0.494 (2)
  O9      0.5887 (5)     0.2649 (4)      −0.17679 (13)   0.0756 (15)          0.494 (2)
  O8\'    0.5441 (5)     0.1012 (3)      0.01896 (14)    0.0781 (14)          0.506 (2)
  O9\'    0.5181 (7)     0.1270 (5)      −0.18702 (15)   0.122 (2)            0.506 (2)
  N1      0.6415 (2)     −0.24001 (18)   0.48143 (8)     0.0458 (5)           
  N2      1.0619 (2)     1.20024 (17)    0.27055 (8)     0.0469 (6)           
  N3      0.5720 (5)     0.2458 (5)      −0.13101 (17)   0.0466 (12)\*        0.494 (2)
  N3\'    0.5159 (6)     0.1762 (6)      −0.1401 (2)     0.0668 (15)\*        0.506 (2)
  C1      0.4798 (2)     0.35575 (19)    0.25423 (9)     0.0358 (6)           
  H1A     0.3826         0.3572          0.2595          0.043\*              
  C2      0.5085 (2)     0.26105 (19)    0.28438 (9)     0.0327 (5)           
  C3      0.5311 (3)     0.1558 (2)      0.26070 (9)     0.0453 (6)           
  H3A     0.5387         0.1441          0.2245          0.054\*              
  C4      0.5429 (3)     0.0661 (2)      0.28895 (9)     0.0437 (6)           
  H4A     0.5576         −0.0063         0.2722          0.052\*              
  C5      0.5329 (2)     0.08435 (19)    0.34088 (9)     0.0381 (6)           
  C6      0.5110 (3)     0.1883 (2)      0.36585 (10)    0.0483 (7)           
  H6A     0.5029         0.1996          0.4020          0.058\*              
  C7      0.5011 (3)     0.2761 (2)      0.33715 (10)    0.0452 (7)           
  H7A     0.4887         0.3491          0.3543          0.054\*              
  C8      0.6331 (3)     −0.0003 (2)     0.40459 (9)     0.0367 (6)           
  C9      0.6121 (2)     −0.1091 (2)     0.42854 (9)     0.0348 (6)           
  C10     0.5068 (2)     −0.2069 (2)     0.41613 (9)     0.0372 (6)           
  H10A    0.4356         −0.2158         0.3896          0.045\*              
  C11     0.5119 (3)     −0.3016 (2)     0.44818 (10)    0.0426 (6)           
  C12     0.5255 (3)     −0.4162 (2)     0.41644 (11)    0.0627 (8)           
  H12A    0.6038         −0.3974         0.3955          0.094\*              
  H12B    0.4406         −0.4545         0.3937          0.094\*              
  H12C    0.5407         −0.4708         0.4397          0.094\*              
  C13     0.3917 (3)     −0.3261 (3)     0.48212 (11)    0.0567 (8)           
  H13A    0.3862         −0.2505         0.5021          0.085\*              
  H13B    0.4066         −0.3798         0.5058          0.085\*              
  H13C    0.3053         −0.3638         0.4602          0.085\*              
  C14     0.7124 (2)     −0.1188 (2)     0.47093 (9)     0.0409 (6)           
  C15     0.8546 (3)     −0.1184 (3)     0.45284 (12)    0.0599 (8)           
  H15A    0.8436         −0.1776         0.4214          0.090\*              
  H15B    0.9102         −0.1388         0.4800          0.090\*              
  H15C    0.9011         −0.0387         0.4456          0.090\*              
  C16     0.7252 (3)     −0.0275 (3)     0.51980 (10)    0.0613 (8)           
  H16A    0.6329         −0.0289         0.5303          0.092\*              
  H16B    0.7717         0.0526          0.5130          0.092\*              
  H16C    0.7791         −0.0476         0.5475          0.092\*              
  C17     0.5699 (2)     0.4829 (2)      0.27361 (9)     0.0381 (6)           
  C18     0.7073 (2)     0.5096 (2)      0.29182 (9)     0.0398 (6)           
  H18A    0.7467         0.4464          0.2967          0.048\*              
  C19     0.7888 (3)     0.6274 (2)      0.30317 (10)    0.0444 (6)           
  H19A    0.8833         0.6450          0.3155          0.053\*              
  C20     0.7306 (3)     0.7174 (2)      0.29620 (11)    0.0516 (7)           
  C21     0.5926 (3)     0.6943 (2)      0.28051 (15)    0.0825 (11)          
  H21A    0.5525         0.7580          0.2776          0.099\*              
  C22     0.5140 (3)     0.5773 (2)      0.26915 (14)    0.0728 (10)          
  H22A    0.4188         0.5606          0.2580          0.087\*              
  C23     0.8817 (3)     0.8800 (2)      0.26730 (13)    0.0531 (7)           
  C24     0.9470 (3)     1.0102 (2)      0.27938 (11)    0.0443 (6)           
  C25     0.9442 (3)     1.0799 (2)      0.32329 (11)    0.0492 (7)           
  H25A    0.9021         1.0508          0.3522          0.059\*              
  C26     1.0145 (3)     1.2103 (2)      0.32310 (10)    0.0470 (7)           
  C27     1.1365 (3)     1.2618 (3)      0.36340 (11)    0.0623 (8)           
  H27A    1.2006         1.2119          0.3597          0.093\*              
  H27B    1.1039         1.2636          0.3980          0.093\*              
  H27C    1.1840         1.3434          0.3586          0.093\*              
  C28     0.9105 (3)     1.2851 (2)      0.32690 (13)    0.0644 (8)           
  H28A    0.8336         1.2492          0.3002          0.097\*              
  H28B    0.9562         1.3669          0.3218          0.097\*              
  H28C    0.8754         1.2870          0.3611          0.097\*              
  C29     1.0226 (3)     1.0784 (2)      0.24016 (10)    0.0535 (7)           
  C30     1.1532 (4)     1.0425 (2)      0.22696 (14)    0.0836 (11)          
  H30A    1.2097         1.0462          0.2589          0.125\*              
  H30B    1.2059         1.0974          0.2058          0.125\*              
  H30C    1.1279         0.9606          0.2077          0.125\*              
  C31     0.9301 (5)     1.0754 (3)      0.19274 (13)    0.1072 (15)          
  H31A    0.8484         1.0998          0.2033          0.161\*              
  H31B    0.9013         0.9940          0.1730          0.161\*              
  H31C    0.9805         1.1306          0.1711          0.161\*              
  C32     0.4854 (3)     0.3272 (2)      0.19600 (9)     0.0384 (6)           
  C33     0.6103 (3)     0.3336 (2)      0.17411 (10)    0.0512 (7)           
  H33A    0.6937         0.3539          0.1960          0.061\*              
  C34     0.6145 (3)     0.3109 (2)      0.12123 (11)    0.0534 (7)           
  H34A    0.7000         0.3162          0.1067          0.064\*              
  C35     0.4927 (3)     0.2805 (2)      0.08983 (9)     0.0479 (7)           
  C36     0.3685 (3)     0.2738 (2)      0.10991 (10)    0.0508 (7)           
  H36A    0.2856         0.2534          0.0877          0.061\*              
  C37     0.3655 (3)     0.2974 (2)      0.16310 (10)    0.0435 (6)           
  H37A    0.2796         0.2930          0.1772          0.052\*              
  C38     0.5259 (5)     0.3267 (5)      0.00924 (18)    0.0342 (11)\*        0.494 (2)
  C39     0.5383 (5)     0.2737 (6)      −0.0439 (2)     0.0372 (13)\*        0.494 (2)
  C40     0.5269 (6)     0.1600 (6)      −0.0584 (3)     0.0435 (19)\*        0.494 (2)
  H40A    0.5123         0.1041          −0.0350         0.052\*              0.494 (2)
  C41     0.5385 (8)     0.1254 (7)      −0.1142 (3)     0.062 (2)\*          0.494 (2)
  C42     0.6402 (8)     0.0620 (7)      −0.1295 (3)     0.088 (2)\*          0.494 (2)
  H42A    0.7313         0.1072          −0.1123         0.131\*              0.494 (2)
  H42B    0.6438         0.0537          −0.1671         0.131\*              0.494 (2)
  H42C    0.6141         −0.0176         −0.1194         0.131\*              0.494 (2)
  C43     0.3930 (7)     0.0497 (7)      −0.1432 (3)     0.088 (2)\*          0.494 (2)
  H43A    0.4031         0.0283          −0.1800         0.132\*              0.494 (2)
  H43B    0.3267         0.0975          −0.1391         0.132\*              0.494 (2)
  H43C    0.3595         −0.0234         −0.1282         0.132\*              0.494 (2)
  C44     0.5595 (5)     0.3435 (5)      −0.0885 (2)     0.0382 (12)\*        0.494 (2)
  C45     0.6952 (6)     0.4419 (5)      −0.0809 (2)     0.0639 (17)\*        0.494 (2)
  H45A    0.7710         0.4084          −0.0721         0.096\*              0.494 (2)
  H45B    0.6908         0.5052          −0.0528         0.096\*              0.494 (2)
  H45C    0.7110         0.4754          −0.1129         0.096\*              0.494 (2)
  C46     0.4390 (6)     0.3926 (5)      −0.1013 (2)     0.0616 (17)\*        0.494 (2)
  H46A    0.3529         0.3279          −0.1056         0.092\*              0.494 (2)
  H46B    0.4521         0.4257          −0.1335         0.092\*              0.494 (2)
  H46C    0.4345         0.4557          −0.0731         0.092\*              0.494 (2)
  C38\'   0.5238 (5)     0.1855 (5)      0.00195 (19)    0.0417 (13)\*        0.506 (2)
  C39\'   0.5230 (6)     0.2059 (8)      −0.0516 (2)     0.0424 (16)\*        0.506 (2)
  C40\'   0.5158 (5)     0.3052 (5)      −0.0676 (2)     0.0384 (12)\*        0.506 (2)
  H40B    0.5116         0.3748          −0.0449         0.046\*              0.506 (2)
  C41\'   0.5147 (5)     0.2980 (5)      −0.1243 (2)     0.0438 (13)\*        0.506 (2)
  C42\'   0.6415 (7)     0.3871 (6)      −0.1412 (3)     0.082 (2)\*          0.506 (2)
  H42D    0.7265         0.3733          −0.1269         0.123\*              0.506 (2)
  H42E    0.6399         0.4693          −0.1282         0.123\*              0.506 (2)
  H42F    0.6382         0.3750          −0.1790         0.123\*              0.506 (2)
  C43\'   0.3833 (6)     0.3192 (5)      −0.1471 (2)     0.0643 (17)\*        0.506 (2)
  H43D    0.3028         0.2629          −0.1366         0.096\*              0.506 (2)
  H43E    0.3810         0.3068          −0.1849         0.096\*              0.506 (2)
  H43F    0.3814         0.4014          −0.1343         0.096\*              0.506 (2)
  C44\'   0.5244 (8)     0.1077 (7)      −0.0966 (4)     0.071 (3)\*          0.506 (2)
  C45\'   0.6756 (9)     0.0850 (9)      −0.0961 (4)     0.119 (3)\*          0.506 (2)
  H45D    0.7463         0.1620          −0.0920         0.178\*              0.506 (2)
  H45E    0.6832         0.0357          −0.1287         0.178\*              0.506 (2)
  H45F    0.6891         0.0435          −0.0672         0.178\*              0.506 (2)
  C46\'   0.4074 (8)     −0.0006 (6)     −0.1012 (3)     0.092 (2)\*          0.506 (2)
  H46D    0.3208         0.0223          −0.1002         0.139\*              0.506 (2)
  H46E    0.4172         −0.0432         −0.0723         0.139\*              0.506 (2)
  H46F    0.4065         −0.0529         −0.1339         0.139\*              0.506 (2)
  C47     0.2098 (3)     −0.3127 (3)     0.28489 (12)    0.0630 (8)           
  H47A    0.2370         −0.3313         0.2512          0.076\*              
  C48     0.1703 (3)     −0.4011 (2)     0.31486 (12)    0.0572 (8)           
  H48A    0.1703         −0.4810         0.3018          0.069\*              
  C49     0.1310 (3)     −0.3743 (3)     0.36369 (12)    0.0563 (7)           
  H49A    0.1036         −0.4355         0.3842          0.068\*              
  C50     0.1314 (3)     −0.2589 (3)     0.38264 (13)    0.0654 (8)           
  H50A    0.1049         −0.2404         0.4164          0.078\*              
  C51     0.1698 (3)     −0.1704 (3)     0.35336 (16)    0.0736 (10)          
  H51A    0.1693         −0.0908         0.3666          0.088\*              
  C52     0.2094 (3)     −0.1976 (3)     0.30418 (16)    0.0753 (10)          
  H52A    0.2364         −0.1363         0.2837          0.090\*              
  C53     0.9261 (6)     0.5700 (5)      0.4825 (2)      0.1024 (15)          
  H53A    0.8736         0.6184          0.4701          0.123\*              
  C54     0.8921 (4)     0.4510 (6)      0.46383 (17)    0.0996 (13)          
  H54A    0.8164         0.4167          0.4383          0.119\*              
  C55     0.9666 (7)     0.3799 (4)      0.4815 (2)      0.1074 (17)          
  H55A    0.9427         0.2965          0.4685          0.129\*              
  C56     0.9982 (5)     0.3708 (5)      0.1088 (3)      0.130 (2)            
  H56A    1.0264         0.2992          0.1037          0.155\*              
  C57     1.0004 (4)     0.4293 (7)      0.1570 (3)      0.118 (2)            
  H57A    1.0253         0.3970          0.1860          0.142\*              
  C58     0.9666 (4)     0.5348 (6)      0.1639 (2)      0.1088 (15)          
  H58A    0.9696         0.5765          0.1980          0.131\*              
  C59     0.9297 (5)     0.5806 (5)      0.1240 (3)      0.1202 (17)          
  H59A    0.9081         0.6552          0.1295          0.144\*              
  C60     0.9229 (6)     0.5220 (7)      0.0763 (3)      0.137 (2)            
  H60A    0.8950         0.5553          0.0481          0.164\*              
  C61     0.9551 (6)     0.4146 (6)      0.0666 (2)      0.143 (2)            
  H61A    0.9481         0.3723          0.0324          0.171\*              
  ------- -------------- --------------- --------------- -------------------- ------------

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

  ------ ------------- ------------- ------------- -------------- -------------- --------------
         *U*^11^       *U*^22^       *U*^33^       *U*^12^        *U*^13^        *U*^23^
  O1     0.0549 (11)   0.0294 (9)    0.0482 (10)   0.0016 (8)     −0.0070 (9)    0.0187 (8)
  O2     0.0420 (11)   0.0401 (11)   0.0661 (12)   0.0012 (9)     0.0022 (9)     0.0196 (9)
  O3     0.0700 (13)   0.0698 (13)   0.0685 (13)   0.0271 (11)    −0.0038 (10)   0.0403 (11)
  O4     0.0603 (12)   0.0294 (10)   0.0776 (14)   −0.0058 (9)    0.0028 (10)    0.0202 (9)
  O5     0.0835 (16)   0.0350 (11)   0.0957 (17)   0.0015 (10)    0.0256 (13)    0.0019 (11)
  O6     0.0695 (13)   0.0312 (10)   0.0778 (13)   0.0054 (9)     0.0229 (10)    0.0241 (9)
  O7     0.1142 (19)   0.0721 (15)   0.0448 (13)   0.0173 (13)    0.0237 (12)    −0.0077 (11)
  O8     0.126 (4)     0.039 (2)     0.044 (2)     0.033 (2)      0.021 (2)      0.0153 (17)
  O9     0.114 (4)     0.114 (4)     0.023 (2)     0.054 (3)      0.025 (2)      0.039 (2)
  O8\'   0.157 (4)     0.048 (2)     0.046 (2)     0.051 (3)      0.012 (2)      0.0189 (18)
  O9\'   0.267 (7)     0.102 (4)     0.031 (2)     0.110 (5)      0.033 (3)      0.003 (2)
  N1     0.0466 (13)   0.0473 (13)   0.0520 (14)   0.0189 (11)    0.0046 (11)    0.0249 (11)
  N2     0.0520 (14)   0.0282 (12)   0.0610 (15)   0.0057 (10)    0.0105 (11)    0.0166 (10)
  C1     0.0383 (14)   0.0304 (13)   0.0405 (14)   0.0073 (11)    0.0042 (11)    0.0155 (10)
  C2     0.0345 (13)   0.0236 (12)   0.0376 (14)   0.0009 (10)    0.0013 (10)    0.0114 (10)
  C3     0.0679 (18)   0.0353 (15)   0.0350 (14)   0.0160 (13)    0.0039 (13)    0.0104 (11)
  C4     0.0641 (18)   0.0284 (13)   0.0414 (16)   0.0151 (12)    0.0035 (13)    0.0103 (11)
  C5     0.0462 (15)   0.0244 (13)   0.0426 (15)   0.0025 (11)    −0.0002 (12)   0.0164 (11)
  C6     0.0709 (19)   0.0384 (15)   0.0399 (15)   0.0151 (13)    0.0148 (13)    0.0169 (12)
  C7     0.0634 (18)   0.0296 (14)   0.0455 (16)   0.0131 (12)    0.0140 (13)    0.0120 (11)
  C8     0.0374 (15)   0.0338 (14)   0.0413 (15)   0.0085 (12)    0.0116 (12)    0.0138 (11)
  C9     0.0358 (14)   0.0347 (14)   0.0392 (14)   0.0133 (11)    0.0097 (11)    0.0144 (11)
  C10    0.0386 (14)   0.0372 (14)   0.0394 (14)   0.0105 (12)    0.0048 (11)    0.0167 (11)
  C11    0.0476 (16)   0.0340 (14)   0.0510 (16)   0.0117 (12)    0.0058 (13)    0.0210 (12)
  C12    0.086 (2)     0.0397 (16)   0.069 (2)     0.0240 (15)    0.0102 (17)    0.0195 (14)
  C13    0.0541 (18)   0.0594 (18)   0.0647 (19)   0.0140 (14)    0.0143 (14)    0.0363 (15)
  C14    0.0412 (15)   0.0409 (15)   0.0449 (15)   0.0150 (12)    0.0024 (12)    0.0146 (12)
  C15    0.0400 (16)   0.066 (2)     0.080 (2)     0.0177 (14)    0.0050 (15)    0.0270 (16)
  C16    0.076 (2)     0.0577 (19)   0.0503 (18)   0.0206 (16)    −0.0059 (15)   0.0069 (14)
  C17    0.0392 (15)   0.0290 (13)   0.0473 (15)   0.0054 (11)    0.0017 (12)    0.0184 (11)
  C18    0.0418 (16)   0.0321 (14)   0.0496 (15)   0.0128 (12)    0.0045 (12)    0.0156 (11)
  C19    0.0373 (15)   0.0381 (15)   0.0586 (17)   0.0074 (12)    0.0060 (12)    0.0153 (12)
  C20    0.0487 (18)   0.0263 (14)   0.077 (2)     −0.0002 (12)   0.0014 (14)    0.0205 (13)
  C21    0.064 (2)     0.0321 (17)   0.151 (3)     0.0093 (15)    −0.027 (2)     0.0321 (18)
  C22    0.0427 (17)   0.0339 (16)   0.142 (3)     0.0057 (13)    −0.0173 (18)   0.0319 (17)
  C23    0.0465 (17)   0.0308 (15)   0.082 (2)     0.0053 (13)    0.0054 (16)    0.0195 (15)
  C24    0.0418 (15)   0.0304 (14)   0.0622 (18)   0.0090 (12)    0.0054 (13)    0.0137 (13)
  C25    0.0439 (16)   0.0367 (15)   0.071 (2)     0.0089 (12)    0.0178 (14)    0.0227 (14)
  C26    0.0436 (16)   0.0330 (14)   0.0651 (18)   0.0063 (12)    0.0166 (14)    0.0143 (12)
  C27    0.0563 (19)   0.0573 (19)   0.066 (2)     0.0076 (15)    −0.0022 (16)   0.0045 (15)
  C28    0.0548 (18)   0.0371 (16)   0.103 (2)     0.0112 (14)    0.0236 (17)    0.0133 (15)
  C29    0.078 (2)     0.0296 (15)   0.0514 (17)   0.0084 (14)    0.0068 (15)    0.0124 (12)
  C30    0.115 (3)     0.0370 (17)   0.106 (3)     0.0186 (17)    0.070 (2)      0.0210 (16)
  C31    0.178 (4)     0.051 (2)     0.074 (2)     0.003 (2)      −0.039 (3)     0.0182 (17)
  C32    0.0457 (16)   0.0292 (13)   0.0434 (15)   0.0080 (11)    0.0057 (13)    0.0195 (11)
  C33    0.0536 (18)   0.0550 (17)   0.0491 (17)   0.0151 (14)    0.0057 (14)    0.0210 (13)
  C34    0.066 (2)     0.0510 (17)   0.0520 (18)   0.0192 (15)    0.0219 (16)    0.0239 (13)
  C35    0.084 (2)     0.0296 (14)   0.0330 (15)   0.0169 (14)    0.0055 (15)    0.0118 (11)
  C36    0.0592 (19)   0.0459 (16)   0.0475 (17)   0.0124 (14)    0.0038 (14)    0.0129 (13)
  C37    0.0508 (17)   0.0393 (15)   0.0421 (16)   0.0095 (12)    0.0064 (13)    0.0162 (11)
  C47    0.0531 (19)   0.065 (2)     0.071 (2)     0.0108 (16)    0.0041 (15)    0.0203 (17)
  C48    0.0491 (18)   0.0398 (16)   0.080 (2)     0.0088 (13)    0.0016 (16)    0.0097 (15)
  C49    0.0403 (16)   0.0519 (19)   0.075 (2)     0.0052 (13)    0.0040 (15)    0.0204 (15)
  C50    0.0527 (19)   0.059 (2)     0.083 (2)     0.0197 (16)    −0.0031 (16)   0.0030 (18)
  C51    0.065 (2)     0.047 (2)     0.105 (3)     0.0186 (16)    −0.021 (2)     0.0022 (19)
  C52    0.065 (2)     0.053 (2)     0.105 (3)     0.0042 (17)    −0.021 (2)     0.035 (2)
  C53    0.119 (4)     0.090 (4)     0.130 (4)     0.057 (3)      0.074 (3)      0.046 (3)
  C54    0.079 (3)     0.114 (4)     0.107 (3)     0.016 (3)      0.051 (2)      0.028 (3)
  C55    0.134 (4)     0.061 (3)     0.132 (4)     0.020 (3)      0.085 (4)      0.021 (3)
  C56    0.112 (4)     0.121 (4)     0.202 (6)     0.071 (3)      0.083 (4)      0.085 (5)
  C57    0.055 (2)     0.177 (6)     0.145 (5)     0.023 (3)      0.019 (3)      0.114 (5)
  C58    0.058 (3)     0.158 (5)     0.102 (4)     0.010 (3)      0.011 (2)      0.027 (3)
  C59    0.092 (3)     0.126 (4)     0.166 (5)     0.056 (3)      0.031 (4)      0.042 (4)
  C60    0.147 (5)     0.157 (6)     0.146 (5)     0.064 (4)      0.040 (4)      0.103 (5)
  C61    0.157 (5)     0.170 (6)     0.119 (4)     0.054 (4)      0.089 (4)      0.040 (4)
  ------ ------------- ------------- ------------- -------------- -------------- --------------

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

  ----------------------- ------------- ------------------------------- ------------
  O1---C8                 1.348 (3)     C31---H31A                      0.9800
  O1---C5                 1.412 (3)     C31---H31B                      0.9800
  O2---C8                 1.205 (3)     C31---H31C                      0.9800
  O3---N1                 1.279 (2)     C32---C37                       1.385 (3)
  O4---C23                1.369 (3)     C32---C33                       1.398 (3)
  O4---C20                1.419 (3)     C33---C34                       1.380 (4)
  O5---C23                1.199 (3)     C33---H33A                      0.9500
  O6---N2                 1.273 (2)     C34---C35                       1.379 (4)
  O7---C38                1.137 (5)     C34---H34A                      0.9500
  O7---C38\'              1.250 (5)     C35---C36                       1.369 (4)
  O7---C35                1.389 (3)     C36---C37                       1.387 (3)
  O8---C38                1.200 (5)     C36---H36A                      0.9500
  O9---N3                 1.264 (5)     C37---H37A                      0.9500
  O8\'---C38\'            1.203 (6)     C38---C39                       1.466 (7)
  O9\'---N3\'             1.285 (6)     C39---C40                       1.306 (9)
  N1---C11                1.483 (3)     C39---C44                       1.516 (8)
  N1---C14                1.486 (3)     C40---C41                       1.481 (11)
  N2---C29                1.476 (3)     C40---H40A                      0.9500
  N2---C26                1.480 (3)     C41---C42                       1.457 (10)
  N3---C41                1.499 (10)    C41---C43                       1.590 (10)
  N3---C44                1.515 (7)     C42---H42A                      0.9800
  N3\'---C41\'            1.434 (8)     C42---H42B                      0.9800
  N3\'---C44\'            1.500 (10)    C42---H42C                      0.9800
  C1---C32                1.523 (3)     C43---H43A                      0.9800
  C1---C17                1.527 (3)     C43---H43B                      0.9800
  C1---C2                 1.532 (3)     C43---H43C                      0.9800
  C1---H1A                1.0000        C44---C46                       1.518 (7)
  C2---C7                 1.379 (3)     C44---C45                       1.522 (8)
  C2---C3                 1.379 (3)     C45---H45A                      0.9800
  C3---C4                 1.399 (3)     C45---H45B                      0.9800
  C3---H3A                0.9500        C45---H45C                      0.9800
  C4---C5                 1.361 (3)     C46---H46A                      0.9800
  C4---H4A                0.9500        C46---H46B                      0.9800
  C5---C6                 1.376 (3)     C46---H46C                      0.9800
  C6---C7                 1.382 (3)     C38\'---C39\'                   1.460 (8)
  C6---H6A                0.9500        C39\'---C40\'                   1.313 (9)
  C7---H7A                0.9500        C39\'---C44\'                   1.529 (11)
  C8---C9                 1.474 (3)     C40\'---C41\'                   1.480 (8)
  C9---C10                1.329 (3)     C40\'---H40B                    0.9500
  C9---C14                1.504 (3)     C41\'---C43\'                   1.521 (7)
  C10---C11               1.498 (3)     C41\'---C42\'                   1.550 (8)
  C10---H10A              0.9500        C42\'---H42D                    0.9800
  C11---C12               1.518 (3)     C42\'---H42E                    0.9800
  C11---C13               1.529 (3)     C42\'---H42F                    0.9800
  C12---H12A              0.9800        C43\'---H43D                    0.9800
  C12---H12B              0.9800        C43\'---H43E                    0.9800
  C12---H12C              0.9800        C43\'---H43F                    0.9800
  C13---H13A              0.9800        C44\'---C46\'                   1.474 (10)
  C13---H13B              0.9800        C44\'---C45\'                   1.615 (12)
  C13---H13C              0.9800        C45\'---H45D                    0.9800
  C14---C16               1.524 (4)     C45\'---H45E                    0.9800
  C14---C15               1.531 (3)     C45\'---H45F                    0.9800
  C15---H15A              0.9800        C46\'---H46D                    0.9800
  C15---H15B              0.9800        C46\'---H46E                    0.9800
  C15---H15C              0.9800        C46\'---H46F                    0.9800
  C16---H16A              0.9800        C47---C52                       1.374 (4)
  C16---H16B              0.9800        C47---C48                       1.379 (4)
  C16---H16C              0.9800        C47---H47A                      0.9500
  C17---C18               1.382 (3)     C48---C49                       1.377 (4)
  C17---C22               1.385 (3)     C48---H48A                      0.9500
  C18---C19               1.390 (3)     C49---C50                       1.372 (4)
  C18---H18A              0.9500        C49---H49A                      0.9500
  C19---C20               1.367 (3)     C50---C51                       1.366 (4)
  C19---H19A              0.9500        C50---H50A                      0.9500
  C20---C21               1.375 (4)     C51---C52                       1.387 (5)
  C21---C22               1.374 (4)     C51---H51A                      0.9500
  C21---H21A              0.9500        C52---H52A                      0.9500
  C22---H22A              0.9500        C53---C55^i^                    1.347 (6)
  C23---C24               1.475 (4)     C53---C54                       1.357 (6)
  C24---C25               1.319 (4)     C53---H53A                      0.9500
  C24---C29               1.508 (3)     C54---C55                       1.373 (6)
  C25---C26               1.508 (3)     C54---H54A                      0.9500
  C25---H25A              0.9500        C55---C53^i^                    1.347 (6)
  C26---C27               1.515 (4)     C55---H55A                      0.9500
  C26---C28               1.532 (4)     C56---C57                       1.346 (7)
  C27---H27A              0.9800        C56---C61                       1.384 (7)
  C27---H27B              0.9800        C56---H56A                      0.9500
  C27---H27C              0.9800        C57---C58                       1.358 (7)
  C28---H28A              0.9800        C57---H57A                      0.9500
  C28---H28B              0.9800        C58---C59                       1.326 (6)
  C28---H28C              0.9800        C58---H58A                      0.9500
  C29---C31               1.509 (4)     C59---C60                       1.327 (7)
  C29---C30               1.525 (4)     C59---H59A                      0.9500
  C30---H30A              0.9800        C60---C61                       1.375 (7)
  C30---H30B              0.9800        C60---H60A                      0.9500
  C30---H30C              0.9800        C61---H61A                      0.9500
                                                                        
  C8---O1---C5            118.87 (18)   C34---C33---C32                 121.1 (3)
  C23---O4---C20          115.0 (2)     C34---C33---H33A                119.4
  C38---O7---C35          128.4 (3)     C32---C33---H33A                119.4
  C38\'---O7---C35        140.5 (3)     C35---C34---C33                 118.9 (3)
  O3---N1---C11           122.38 (19)   C35---C34---H34A                120.5
  O3---N1---C14           122.5 (2)     C33---C34---H34A                120.5
  C11---N1---C14          115.02 (18)   C36---C35---C34                 121.5 (2)
  O6---N2---C29           122.8 (2)     C36---C35---O7                  119.6 (3)
  O6---N2---C26           121.55 (19)   C34---C35---O7                  118.9 (3)
  C29---N2---C26          115.49 (18)   C35---C36---C37                 119.1 (3)
  O9---N3---C41           125.6 (5)     C35---C36---H36A                120.5
  O9---N3---C44           121.5 (5)     C37---C36---H36A                120.5
  C41---N3---C44          112.1 (5)     C32---C37---C36                 121.2 (2)
  O9\'---N3\'---C41\'     125.1 (6)     C32---C37---H37A                119.4
  O9\'---N3\'---C44\'     120.0 (6)     C36---C37---H37A                119.4
  C41\'---N3\'---C44\'    114.8 (5)     O7---C38---O8                   121.0 (5)
  C32---C1---C17          108.73 (17)   O7---C38---C39                  114.1 (5)
  C32---C1---C2           114.44 (18)   O8---C38---C39                  124.5 (5)
  C17---C1---C2           114.55 (19)   C40---C39---C38                 123.7 (6)
  C32---C1---H1A          106.1         C40---C39---C44                 112.4 (5)
  C17---C1---H1A          106.1         C38---C39---C44                 123.8 (5)
  C2---C1---H1A           106.1         C39---C40---C41                 114.6 (6)
  C7---C2---C3            117.7 (2)     C39---C40---H40A                122.7
  C7---C2---C1            119.1 (2)     C41---C40---H40A                122.7
  C3---C2---C1            123.0 (2)     C42---C41---C40                 118.7 (8)
  C2---C3---C4            121.3 (2)     C42---C41---N3                  111.0 (6)
  C2---C3---H3A           119.3         C40---C41---N3                  100.5 (6)
  C4---C3---H3A           119.3         C42---C41---C43                 107.8 (6)
  C5---C4---C3            118.8 (2)     C40---C41---C43                 110.9 (6)
  C5---C4---H4A           120.6         N3---C41---C43                  107.3 (7)
  C3---C4---H4A           120.6         C41---C42---H42A                109.5
  C4---C5---C6            121.5 (2)     C41---C42---H42B                109.5
  C4---C5---O1            117.3 (2)     H42A---C42---H42B               109.5
  C6---C5---O1            120.9 (2)     C41---C42---H42C                109.5
  C5---C6---C7            118.6 (2)     H42A---C42---H42C               109.5
  C5---C6---H6A           120.7         H42B---C42---H42C               109.5
  C7---C6---H6A           120.7         C41---C43---H43A                109.5
  C2---C7---C6            122.1 (2)     C41---C43---H43B                109.5
  C2---C7---H7A           119.0         H43A---C43---H43B               109.5
  C6---C7---H7A           119.0         C41---C43---H43C                109.5
  O2---C8---O1            123.6 (2)     H43A---C43---H43C               109.5
  O2---C8---C9            125.3 (2)     H43B---C43---H43C               109.5
  O1---C8---C9            111.1 (2)     N3---C44---C39                  99.8 (4)
  C10---C9---C8           125.5 (2)     N3---C44---C46                  111.7 (4)
  C10---C9---C14          112.9 (2)     C39---C44---C46                 113.3 (5)
  C8---C9---C14           121.6 (2)     N3---C44---C45                  107.8 (4)
  C9---C10---C11          113.2 (2)     C39---C44---C45                 112.7 (4)
  C9---C10---H10A         123.4         C46---C44---C45                 111.0 (4)
  C11---C10---H10A        123.4         C44---C45---H45A                109.5
  N1---C11---C10          99.52 (18)    C44---C45---H45B                109.5
  N1---C11---C12          110.3 (2)     H45A---C45---H45B               109.5
  C10---C11---C12         112.9 (2)     C44---C45---H45C                109.5
  N1---C11---C13          109.2 (2)     H45A---C45---H45C               109.5
  C10---C11---C13         112.6 (2)     H45B---C45---H45C               109.5
  C12---C11---C13         111.6 (2)     C44---C46---H46A                109.5
  C11---C12---H12A        109.5         C44---C46---H46B                109.5
  C11---C12---H12B        109.5         H46A---C46---H46B               109.5
  H12A---C12---H12B       109.5         C44---C46---H46C                109.5
  C11---C12---H12C        109.5         H46A---C46---H46C               109.5
  H12A---C12---H12C       109.5         H46B---C46---H46C               109.5
  H12B---C12---H12C       109.5         O8\'---C38\'---O7               111.5 (4)
  C11---C13---H13A        109.5         O8\'---C38\'---C39\'            128.1 (6)
  C11---C13---H13B        109.5         O7---C38\'---C39\'              120.4 (5)
  H13A---C13---H13B       109.5         C40\'---C39\'---C38\'           125.8 (7)
  C11---C13---H13C        109.5         C40\'---C39\'---C44\'           112.0 (6)
  H13A---C13---H13C       109.5         C38\'---C39\'---C44\'           122.2 (7)
  H13B---C13---H13C       109.5         C39\'---C40\'---C41\'           113.3 (5)
  N1---C14---C9           99.35 (19)    C39\'---C40\'---H40B            123.4
  N1---C14---C16          109.3 (2)     C41\'---C40\'---H40B            123.4
  C9---C14---C16          114.0 (2)     N3\'---C41\'---C40\'            101.5 (4)
  N1---C14---C15          109.4 (2)     N3\'---C41\'---C43\'            110.4 (5)
  C9---C14---C15          113.0 (2)     C40\'---C41\'---C43\'           110.9 (4)
  C16---C14---C15         111.1 (2)     N3\'---C41\'---C42\'            111.6 (5)
  C14---C15---H15A        109.5         C40\'---C41\'---C42\'           113.1 (5)
  C14---C15---H15B        109.5         C43\'---C41\'---C42\'           109.2 (5)
  H15A---C15---H15B       109.5         C41\'---C42\'---H42D            109.5
  C14---C15---H15C        109.5         C41\'---C42\'---H42E            109.5
  H15A---C15---H15C       109.5         H42D---C42\'---H42E             109.5
  H15B---C15---H15C       109.5         C41\'---C42\'---H42F            109.5
  C14---C16---H16A        109.5         H42D---C42\'---H42F             109.5
  C14---C16---H16B        109.5         H42E---C42\'---H42F             109.5
  H16A---C16---H16B       109.5         C41\'---C43\'---H43D            109.5
  C14---C16---H16C        109.5         C41\'---C43\'---H43E            109.5
  H16A---C16---H16C       109.5         H43D---C43\'---H43E             109.5
  H16B---C16---H16C       109.5         C41\'---C43\'---H43F            109.5
  C18---C17---C22         118.0 (2)     H43D---C43\'---H43F             109.5
  C18---C17---C1          123.6 (2)     H43E---C43\'---H43F             109.5
  C22---C17---C1          118.2 (2)     C46\'---C44\'---N3\'            111.9 (6)
  C17---C18---C19         121.1 (2)     C46\'---C44\'---C39\'           114.3 (7)
  C17---C18---H18A        119.5         N3\'---C44\'---C39\'            98.4 (5)
  C19---C18---H18A        119.5         C46\'---C44\'---C45\'           115.5 (7)
  C20---C19---C18         118.8 (2)     N3\'---C44\'---C45\'            105.6 (7)
  C20---C19---H19A        120.6         C39\'---C44\'---C45\'           109.4 (7)
  C18---C19---H19A        120.6         C44\'---C45\'---H45D            109.5
  C19---C20---C21         121.5 (2)     C44\'---C45\'---H45E            109.5
  C19---C20---O4          120.3 (2)     H45D---C45\'---H45E             109.5
  C21---C20---O4          118.1 (2)     C44\'---C45\'---H45F            109.5
  C22---C21---C20         118.7 (3)     H45D---C45\'---H45F             109.5
  C22---C21---H21A        120.6         H45E---C45\'---H45F             109.5
  C20---C21---H21A        120.6         C44\'---C46\'---H46D            109.5
  C21---C22---C17         121.7 (3)     C44\'---C46\'---H46E            109.5
  C21---C22---H22A        119.2         H46D---C46\'---H46E             109.5
  C17---C22---H22A        119.2         C44\'---C46\'---H46F            109.5
  O5---C23---O4           124.0 (2)     H46D---C46\'---H46F             109.5
  O5---C23---C24          124.5 (3)     H46E---C46\'---H46F             109.5
  O4---C23---C24          111.4 (3)     C52---C47---C48                 119.4 (3)
  C25---C24---C23         125.7 (2)     C52---C47---H47A                120.3
  C25---C24---C29         112.7 (2)     C48---C47---H47A                120.3
  C23---C24---C29         121.5 (2)     C49---C48---C47                 120.3 (3)
  C24---C25---C26         113.4 (2)     C49---C48---H48A                119.8
  C24---C25---H25A        123.3         C47---C48---H48A                119.8
  C26---C25---H25A        123.3         C50---C49---C48                 119.8 (3)
  N2---C26---C25          98.93 (19)    C50---C49---H49A                120.1
  N2---C26---C27          110.5 (2)     C48---C49---H49A                120.1
  C25---C26---C27         113.5 (2)     C51---C50---C49                 120.6 (3)
  N2---C26---C28          110.1 (2)     C51---C50---H50A                119.7
  C25---C26---C28         111.2 (2)     C49---C50---H50A                119.7
  C27---C26---C28         111.9 (2)     C50---C51---C52                 119.5 (3)
  C26---C27---H27A        109.5         C50---C51---H51A                120.2
  C26---C27---H27B        109.5         C52---C51---H51A                120.2
  H27A---C27---H27B       109.5         C47---C52---C51                 120.4 (3)
  C26---C27---H27C        109.5         C47---C52---H52A                119.8
  H27A---C27---H27C       109.5         C51---C52---H52A                119.8
  H27B---C27---H27C       109.5         C55^i^---C53---C54              120.5 (4)
  C26---C28---H28A        109.5         C55^i^---C53---H53A             119.7
  C26---C28---H28B        109.5         C54---C53---H53A                119.7
  H28A---C28---H28B       109.5         C53---C54---C55                 120.4 (4)
  C26---C28---H28C        109.5         C53---C54---H54A                119.8
  H28A---C28---H28C       109.5         C55---C54---H54A                119.8
  H28B---C28---H28C       109.5         C53^i^---C55---C54              119.1 (4)
  N2---C29---C24          99.4 (2)      C53^i^---C55---H55A             120.5
  N2---C29---C31          109.2 (2)     C54---C55---H55A                120.5
  C24---C29---C31         112.9 (3)     C57---C56---C61                 120.2 (5)
  N2---C29---C30          109.1 (2)     C57---C56---H56A                119.9
  C24---C29---C30         112.7 (2)     C61---C56---H56A                119.9
  C31---C29---C30         112.7 (3)     C56---C57---C58                 119.6 (5)
  C29---C30---H30A        109.5         C56---C57---H57A                120.2
  C29---C30---H30B        109.5         C58---C57---H57A                120.2
  H30A---C30---H30B       109.5         C59---C58---C57                 121.2 (5)
  C29---C30---H30C        109.5         C59---C58---H58A                119.4
  H30A---C30---H30C       109.5         C57---C58---H58A                119.4
  H30B---C30---H30C       109.5         C58---C59---C60                 119.9 (5)
  C29---C31---H31A        109.5         C58---C59---H59A                120.1
  C29---C31---H31B        109.5         C60---C59---H59A                120.1
  H31A---C31---H31B       109.5         C59---C60---C61                 121.9 (5)
  C29---C31---H31C        109.5         C59---C60---H60A                119.0
  H31A---C31---H31C       109.5         C61---C60---H60A                119.0
  H31B---C31---H31C       109.5         C60---C61---C56                 117.1 (5)
  C37---C32---C33         118.2 (2)     C60---C61---H61A                121.4
  C37---C32---C1          120.1 (2)     C56---C61---H61A                121.4
  C33---C32---C1          121.7 (2)                                     
                                                                        
  C32---C1---C2---C7      −177.7 (2)    C17---C1---C32---C37            −120.5 (2)
  C17---C1---C2---C7      55.8 (3)      C2---C1---C32---C37             110.0 (2)
  C32---C1---C2---C3      −3.0 (3)      C17---C1---C32---C33            57.6 (3)
  C17---C1---C2---C3      −129.5 (2)    C2---C1---C32---C33             −71.9 (3)
  C7---C2---C3---C4       1.4 (4)       C37---C32---C33---C34           0.0 (4)
  C1---C2---C3---C4       −173.3 (2)    C1---C32---C33---C34            −178.1 (2)
  C2---C3---C4---C5       −0.6 (4)      C32---C33---C34---C35           −0.6 (4)
  C3---C4---C5---C6       0.3 (4)       C33---C34---C35---C36           0.8 (4)
  C3---C4---C5---O1       173.7 (2)     C33---C34---C35---O7            179.3 (2)
  C8---O1---C5---C4       118.3 (2)     C38---O7---C35---C36            99.6 (4)
  C8---O1---C5---C6       −68.2 (3)     C38\'---O7---C35---C36          −113.8 (5)
  C4---C5---C6---C7       −0.9 (4)      C38---O7---C35---C34            −78.9 (5)
  O1---C5---C6---C7       −174.1 (2)    C38\'---O7---C35---C34          67.7 (5)
  C3---C2---C7---C6       −2.1 (4)      C34---C35---C36---C37           −0.5 (4)
  C1---C2---C7---C6       172.9 (2)     O7---C35---C36---C37            −178.9 (2)
  C5---C6---C7---C2       1.9 (4)       C33---C32---C37---C36           0.3 (3)
  C5---O1---C8---O2       −1.2 (3)      C1---C32---C37---C36            178.4 (2)
  C5---O1---C8---C9       178.68 (19)   C35---C36---C37---C32           −0.1 (4)
  O2---C8---C9---C10      179.2 (2)     C35---O7---C38---O8             −14.1 (7)
  O1---C8---C9---C10      −0.7 (3)      C35---O7---C38---C39            172.1 (3)
  O2---C8---C9---C14      −0.6 (4)      O7---C38---C39---C40            −4.5 (7)
  O1---C8---C9---C14      179.4 (2)     O8---C38---C39---C40            −178.1 (5)
  C8---C9---C10---C11     −178.5 (2)    O7---C38---C39---C44            172.8 (5)
  C14---C9---C10---C11    1.4 (3)       O8---C38---C39---C44            −0.8 (8)
  O3---N1---C11---C10     175.2 (2)     C38---C39---C40---C41           178.1 (5)
  C14---N1---C11---C10    −0.7 (2)      C44---C39---C40---C41           0.6 (7)
  O3---N1---C11---C12     −65.9 (3)     C39---C40---C41---C42           125.7 (7)
  C14---N1---C11---C12    118.2 (2)     C39---C40---C41---N3            4.6 (7)
  O3---N1---C11---C13     57.1 (3)      C39---C40---C41---C43           −108.7 (7)
  C14---N1---C11---C13    −118.8 (2)    O9---N3---C41---C42             55.6 (9)
  C9---C10---C11---N1     −0.4 (3)      C44---N3---C41---C42            −134.6 (6)
  C9---C10---C11---C12    −117.3 (2)    O9---N3---C41---C40             −177.9 (5)
  C9---C10---C11---C13    115.1 (2)     C44---N3---C41---C40            −8.1 (7)
  O3---N1---C14---C9      −174.5 (2)    O9---N3---C41---C43             −62.0 (7)
  C11---N1---C14---C9     1.4 (2)       C44---N3---C41---C43            107.9 (6)
  O3---N1---C14---C16     −54.8 (3)     O9---N3---C44---C39             178.7 (5)
  C11---N1---C14---C16    121.0 (2)     C41---N3---C44---C39            8.3 (6)
  O3---N1---C14---C15     67.0 (3)      O9---N3---C44---C46             58.7 (7)
  C11---N1---C14---C15    −117.2 (2)    C41---N3---C44---C46            −111.7 (6)
  C10---C9---C14---N1     −1.6 (2)      O9---N3---C44---C45             −63.5 (6)
  C8---C9---C14---N1      178.25 (19)   C41---N3---C44---C45            126.2 (5)
  C10---C9---C14---C16    −117.7 (2)    C40---C39---C44---N3            −5.4 (6)
  C8---C9---C14---C16     62.2 (3)      C38---C39---C44---N3            177.1 (5)
  C10---C9---C14---C15    114.2 (2)     C40---C39---C44---C46           113.5 (5)
  C8---C9---C14---C15     −65.9 (3)     C38---C39---C44---C46           −64.1 (7)
  C32---C1---C17---C18    −92.5 (3)     C40---C39---C44---C45           −119.5 (5)
  C2---C1---C17---C18     37.0 (3)      C38---C39---C44---C45           62.9 (7)
  C32---C1---C17---C22    82.6 (3)      C35---O7---C38\'---O8\'         6.4 (7)
  C2---C1---C17---C22     −148.0 (2)    C35---O7---C38\'---C39\'        −175.6 (4)
  C22---C17---C18---C19   −2.8 (4)      O8\'---C38\'---C39\'---C40\'    −171.8 (6)
  C1---C17---C18---C19    172.2 (2)     O7---C38\'---C39\'---C40\'      10.5 (9)
  C17---C18---C19---C20   0.3 (4)       O8\'---C38\'---C39\'---C44\'    10.9 (9)
  C18---C19---C20---C21   2.9 (4)       O7---C38\'---C39\'---C44\'      −166.8 (5)
  C18---C19---C20---O4    −179.7 (2)    C38\'---C39\'---C40\'---C41\'   −179.1 (5)
  C23---O4---C20---C19    86.6 (3)      C44\'---C39\'---C40\'---C41\'   −1.5 (7)
  C23---O4---C20---C21    −95.9 (3)     O9\'---N3\'---C41\'---C40\'     −178.7 (6)
  C19---C20---C21---C22   −3.3 (5)      C44\'---N3\'---C41\'---C40\'    −2.7 (7)
  O4---C20---C21---C22    179.2 (3)     O9\'---N3\'---C41\'---C43\'     63.7 (8)
  C20---C21---C22---C17   0.6 (5)       C44\'---N3\'---C41\'---C43\'    −120.4 (6)
  C18---C17---C22---C21   2.4 (5)       O9\'---N3\'---C41\'---C42\'     −58.0 (8)
  C1---C17---C22---C21    −172.9 (3)    C44\'---N3\'---C41\'---C42\'    118.0 (6)
  C20---O4---C23---O5     −6.1 (4)      C39\'---C40\'---C41\'---N3\'    2.6 (6)
  C20---O4---C23---C24    172.3 (2)     C39\'---C40\'---C41\'---C43\'   119.8 (5)
  O5---C23---C24---C25    −179.2 (3)    C39\'---C40\'---C41\'---C42\'   −117.1 (6)
  O4---C23---C24---C25    2.4 (4)       O9\'---N3\'---C44\'---C46\'     −61.3 (9)
  O5---C23---C24---C29    2.6 (4)       C41\'---N3\'---C44\'---C46\'    122.5 (7)
  O4---C23---C24---C29    −175.8 (2)    O9\'---N3\'---C44\'---C39\'     178.1 (6)
  C23---C24---C25---C26   −177.2 (2)    C41\'---N3\'---C44\'---C39\'    1.9 (7)
  C29---C24---C25---C26   1.2 (3)       O9\'---N3\'---C44\'---C45\'     65.1 (8)
  O6---N2---C26---C25     177.9 (2)     C41\'---N3\'---C44\'---C45\'    −111.0 (7)
  C29---N2---C26---C25    1.7 (3)       C40\'---C39\'---C44\'---C46\'   −118.9 (7)
  O6---N2---C26---C27     −62.8 (3)     C38\'---C39\'---C44\'---C46\'   58.7 (9)
  C29---N2---C26---C27    121.0 (2)     C40\'---C39\'---C44\'---N3\'    −0.2 (7)
  O6---N2---C26---C28     61.3 (3)      C38\'---C39\'---C44\'---N3\'    177.5 (5)
  C29---N2---C26---C28    −114.9 (2)    C40\'---C39\'---C44\'---C45\'   109.7 (7)
  C24---C25---C26---N2    −1.7 (3)      C38\'---C39\'---C44\'---C45\'   −72.6 (8)
  C24---C25---C26---C27   −118.7 (3)    C52---C47---C48---C49           0.0 (4)
  C24---C25---C26---C28   114.0 (3)     C47---C48---C49---C50           −0.2 (4)
  O6---N2---C29---C24     −177.2 (2)    C48---C49---C50---C51           0.4 (4)
  C26---N2---C29---C24    −1.1 (3)      C49---C50---C51---C52           −0.4 (5)
  O6---N2---C29---C31     −58.9 (3)     C48---C47---C52---C51           0.0 (5)
  C26---N2---C29---C31    117.2 (3)     C50---C51---C52---C47           0.2 (5)
  O6---N2---C29---C30     64.7 (3)      C55^i^---C53---C54---C55        0.3 (6)
  C26---N2---C29---C30    −119.2 (2)    C53---C54---C55---C53^i^        −0.3 (6)
  C25---C24---C29---N2    −0.1 (3)      C61---C56---C57---C58           −3.3 (7)
  C23---C24---C29---N2    178.4 (2)     C56---C57---C58---C59           0.9 (7)
  C25---C24---C29---C31   −115.7 (3)    C57---C58---C59---C60           1.2 (7)
  C23---C24---C29---C31   62.8 (3)      C58---C59---C60---C61           −0.9 (8)
  C25---C24---C29---C30   115.3 (3)     C59---C60---C61---C56           −1.4 (8)
  C23---C24---C29---C30   −66.3 (3)     C57---C56---C61---C60           3.5 (7)
  ----------------------- ------------- ------------------------------- ------------

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

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

  -------------------------------------------------------------------------------------------------
  Cg1, Cg2, and Cg3 are the centroids of the C47--C52, C17--C22 and C56--C61 rings, respectively.
  -------------------------------------------------------------------------------------------------

  ---------------------- --------- --------- ----------- ---------------
  *D*---H···*A*          *D*---H   H···*A*   *D*···*A*   *D*---H···*A*
  C1---H1A···O6^ii^      1.00      2.49      3.448 (3)   160
  C4---H4A···O9\'^iii^   0.95      2.44      3.165 (5)   133
  C25---H25A···O2^iv^    0.95      2.57      3.358 (4)   141
  C37---H37A···O6^ii^    0.95      2.57      3.442 (3)   153
  C57---H57A···O6^v^     0.95      2.58      3.514 (8)   168
  C10---H10A···Cg1       0.95      2.84      3.752 (3)   161
  C12---H12A···Cg2^v^    0.98      2.94      3.726 (3)   138
  C19---H19A···Cg1^vi^   0.95      2.79      3.725 (3)   169
  C34---H34A···Cg3       0.95      2.78      3.547 (4)   138
  ---------------------- --------- --------- ----------- ---------------

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

###### Hydrogen-bond geometry (Å, °)

*Cg*1, *Cg*2, and *Cg*3 are the centroids of the C47--C52, C17--C22 and C56--C61 rings, respectively.

  *D*---H⋯*A*              *D*---H   H⋯*A*   *D*⋯*A*     *D*---H⋯*A*
  ------------------------ --------- ------- ----------- -------------
  C1---H1*A*⋯O6^i^         1.00      2.49    3.448 (3)   160
  C4---H4*A*⋯O9′^ii^       0.95      2.44    3.165 (5)   133
  C25---H25*A*⋯O2^iii^     0.95      2.57    3.358 (4)   141
  C37---H37*A*⋯O6^i^       0.95      2.57    3.442 (3)   153
  C57---H57*A*⋯O6^iv^      0.95      2.58    3.514 (8)   168
  C10---H10*A*⋯*Cg*1       0.95      2.84    3.752 (3)   161
  C12---H12*A*⋯*Cg*2^iv^   0.98      2.94    3.726 (3)   138
  C19---H19*A*⋯*Cg*1^v^    0.95      2.79    3.725 (3)   169
  C34---H34*A*⋯*Cg*3       0.95      2.78    3.547 (4)   138

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