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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

3-Methyl­benzo[1,2-c:5,4-c′]dichromen-6(8H)-one

aDepartment of Physics, Kunthavai Naachiar Government Arts College (W) (Autonomous), Thanjavur 613 007, Tamilnadu, India, and bDepartment of Chemistry, Institute of Chemical Technology, N.M. Parekh Road, Matunga, Mumbai 400 019, Tamilnadu, India
*Correspondence e-mail: vasuki.arasi@yahoo.com

(Received 21 June 2014; accepted 25 June 2014; online 2 July 2014)

The title compound, C21H14O3, crystallizes with eight independent mol­ecules (AH) in the asymmetric unit which are arranged in four groups of two mol­ecules each (AB, CD, EF and GH). In each mol­ecule, the pyran-2-one ring is planar (r.m.s. deviations vary from 0.001 to 0.017 Å), while the pyran ring has a screw-boat conformation. In the crystal, mol­ecules stack in two columns, along the [10-1] direction, composed of mol­ecules C, B, E and G, and D, A, F and H. Mol­ecules A and F are linked via C—H⋯O hydrogen bonds. In addition, there are a number of C—H⋯π contacts present involving all of the mol­ecules. These inter­actions result in the formation of a three-dimensional network.

Keywords: crystal structure.

Related literature

For the photosensitizing properties of coumarins, see: Kaidbey & Kligman (1981[Kaidbey, K. H. & Kligman, A. M. (1981). Struct.-Act. Relat. Arch. Dermatol., 117, 258-263.]). For their medicinal applications, see: Kayalvizhi et al. (2013[Kayalvizhi, M., Vasuki, G., Samant, S. D. & Sanap, K. K. (2013). Acta Cryst. E69, o280.]). For the synthesis of the title compound, see: Khatri & Samant (2014[Khatri, A. I. & Samant, S. D. (2014). Tetrahedron Lett. 55, 2362-2365.]).

[Scheme 1]

Experimental

Crystal data
  • C21H14O3

  • Mr = 314.32

  • Monoclinic, C c

  • a = 20.7595 (16) Å

  • b = 20.7800 (16) Å

  • c = 28.427 (2) Å

  • β = 100.489 (2)°

  • V = 12058.1 (16) Å3

  • Z = 32

  • Mo Kα radiation

  • μ = 0.09 mm−1

  • T = 296 K

  • 0.40 × 0.35 × 0.30 mm

Data collection
  • Bruker Kappa APEXII CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.972, Tmax = 1.000

  • 55067 measured reflections

  • 22280 independent reflections

  • 11040 reflections with I > 2σ(I)

  • Rint = 0.054

Refinement
  • R[F2 > 2σ(F2)] = 0.083

  • wR(F2) = 0.289

  • S = 1.07

  • 22280 reflections

  • 1737 parameters

  • 2 restraints

  • H-atom parameters constrained

  • Δρmax = 0.57 e Å−3

  • Δρmin = −0.32 e Å−3

Table 1
Hydrogen-bond geometry (Å, °)

Cg24, Cg9, Cg39, Cg34, Cg4 and Cg14 are the centroids of rings C6E–C11E, C6B–C11B, C6H–C11H, C6G–C11G, C6A–C11A and C6C–C11C, respectively.

D—H⋯A D—H H⋯A DA D—H⋯A
C7A—H7A⋯O3Fi 0.93 2.64 3.520 (13) 157
C7F—H7F⋯O3Aii 0.93 2.64 3.526 (12) 159
C21B—H21ECg24 0.96 2.68 3.575 (13) 155
C21C—H21HCg9ii 0.96 2.80 3.554 (12) 136
C21D—H21KCg39iii 0.96 2.66 3.553 (12) 154
C21E—H21MCg34 0.96 2.92 3.622 (13) 131
C21F—H21QCg4i 0.96 2.68 3.575 (13) 156
C21G—H21SCg14iii 0.96 2.66 3.556 (12) 155
Symmetry codes: (i) [x, -y+1, z+{\script{1\over 2}}]; (ii) [x, -y+1, z-{\script{1\over 2}}]; (iii) [x+{\script{1\over 2}}, -y+{\script{1\over 2}}, z+{\script{1\over 2}}].

Data collection: APEX2 (Bruker, 2004[Bruker (2004). APEX2, SAINT and XPREP. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: APEX2 and SAINT (Bruker, 2004[Bruker (2004). APEX2, SAINT and XPREP. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT and XPREP (Bruker, 2004[Bruker (2004). APEX2, SAINT and XPREP. Bruker AXS Inc., Madison, Wisconsin, USA.]); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]); software used to prepare material for publication: PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]).

Supporting information


Comment top

Coumarin is the simplest member of the group of oxygen heterocyclic compounds called benzo-2-pyrones. Coumarins are an important class of compound due to their presence in natural products as well as their medicinal applications, e.g. as anti-inflammatory, anti-viral, antioxidant, antibacterial, antifungal, anti-HIV and as anti-carcinogenic agents. Coumarin and its derivatives also have applications as fluorescent dyes for synthetic fibres and daylight fluorescent pigments (Kayalvizhi et al.., 2013). Coumarin and several of its derivatives were investigated for their photosensitizing properties. With a few exceptions, the coumarins are potentially strong photocontact sensitizers but do not evoke phototoxic reactions (Kaidbey & Kligman, 1981).

The title compound, crystallizes with eight independent molecules in the asymmetric unit, which have been labelled in an identical manner (Fig. 1, 2, 3 and 4) and are distinguished by suffixes A, B, C, D, E, F, G and H, respectively. The asymmetric unit is composed of four groups of two molecules each (AB, CD, EF & GH). In each groups the molecules differ in their orientation. In each molecule, the pyran-2-one ring is planar, while the pyran ring has a screw-boat conformation.

In the crystal, molecules A and F are linked via C—H···O hydrogen bonds; between atoms C7A and O3Fi and C7F and O3Aii (Table 1 and Fig. 5). In addition, a number of C—H···π interactions are observed (Table 1 and Fig. 6).

Related literature top

For the photosensitizing properties of coumarins, see: Kaidbey & Kligman (1981). For their medicinal applications, see: Kayalvizhi et al. (2013). For the synthesis of the title compound, see: Khatri & Samant (2014).

Experimental top

The compound was synthesized according to the published procedure (Khatri & Samant, 2014).

Refinement top

All the H atoms were positioned geometrically and treated as riding on their parent atoms: C—H = 0.93 Å (aromatic), 0.96 Å (methyl) and 0.97 Å (methylene) with Uiso(H) = 1.5Ueq(C-methyl) and = 1.2Ueq(C) for other H atoms.

Computing details top

Data collection: APEX2 (Bruker, 2004); cell refinement: APEX2 and SAINT (Bruker, 2004); data reduction: SAINT and XPREP (Bruker, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare material for publication: PLATON (Spek, 2009).

Figures top
[Figure 1] Fig. 1. The molecular structure of molecules A and B of the title compound, with atom labelling. The displacement ellipsoids are drawn at the 50% probability level.
[Figure 2] Fig. 2. The molecular structure of molecules C and D of the title compound, with atom labelling. The displacement ellipsoids are drawn at the 50% probability level.
[Figure 3] Fig. 3. The molecular structure of molecules E and F of the title compound, with atom labelling. The displacement ellipsoids are drawn at the 50% probability level.
[Figure 4] Fig. 4. The molecular structure of molecules G and H of the title compound, with atom labelling. The displacement ellipsoids are drawn at the 50% probability level.
[Figure 5] Fig. 5. Crystal packing of the title compound viewed along the b axis, showing the C—H···O hydrogen bonds as dashed lines (see Table 1 for details).
[Figure 6] Fig. 6. Crystal packing of the title compound viewed along the b axis, showing the C—H···π interactions as dashed lines (see Table 1 for details).
3-Methylbenzo[1,2-c:5,4-c']dichromen-6(8H)-one top
Crystal data top
C21H14O3F(000) = 5248
Mr = 314.32Dx = 1.385 Mg m3
Monoclinic, CcMo Kα radiation, λ = 0.71073 Å
a = 20.7595 (16) ÅCell parameters from 22280 reflections
b = 20.7800 (16) Åθ = 1.4–26.4°
c = 28.427 (2) ŵ = 0.09 mm1
β = 100.489 (2)°T = 296 K
V = 12058.1 (16) Å3Block, colourless
Z = 320.40 × 0.35 × 0.30 mm
Data collection top
Bruker Kappa APEXII CCD
diffractometer
22280 independent reflections
Radiation source: fine-focus sealed tube11040 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.054
ω and ϕ scanθmax = 26.4°, θmin = 1.4°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2521
Tmin = 0.972, Tmax = 1.000k = 1625
55067 measured reflectionsl = 3535
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.083Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.289H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.1593P)2]
where P = (Fo2 + 2Fc2)/3
22280 reflections(Δ/σ)max = 0.021
1737 parametersΔρmax = 0.57 e Å3
2 restraintsΔρmin = 0.32 e Å3
Crystal data top
C21H14O3V = 12058.1 (16) Å3
Mr = 314.32Z = 32
Monoclinic, CcMo Kα radiation
a = 20.7595 (16) ŵ = 0.09 mm1
b = 20.7800 (16) ÅT = 296 K
c = 28.427 (2) Å0.40 × 0.35 × 0.30 mm
β = 100.489 (2)°
Data collection top
Bruker Kappa APEXII CCD
diffractometer
22280 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
11040 reflections with I > 2σ(I)
Tmin = 0.972, Tmax = 1.000Rint = 0.054
55067 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0832 restraints
wR(F2) = 0.289H-atom parameters constrained
S = 1.07Δρmax = 0.57 e Å3
22280 reflectionsΔρmin = 0.32 e Å3
1737 parameters
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C1A0.3430 (4)0.4971 (5)0.4635 (4)0.047 (2)
C1B0.1154 (5)0.2412 (4)0.5303 (4)0.048 (3)
C1C0.0282 (5)0.3664 (5)0.4641 (4)0.046 (2)
C1D0.2348 (5)0.6209 (4)0.5316 (4)0.044 (2)
C1E0.2231 (5)0.1163 (4)0.4641 (4)0.045 (2)
C1F0.4837 (5)0.3711 (5)0.5309 (4)0.048 (2)
C1G0.3631 (5)0.0099 (4)0.5297 (4)0.043 (2)
C1H0.5916 (4)0.2446 (4)0.4629 (4)0.043 (2)
C2A0.3714 (4)0.5352 (4)0.5062 (3)0.0354 (19)
C2B0.1422 (4)0.2596 (4)0.4881 (3)0.037 (2)
C2C0.0197 (4)0.3834 (4)0.5065 (3)0.039 (2)
C2D0.2408 (4)0.6575 (4)0.4887 (3)0.037 (2)
C2E0.2707 (4)0.1333 (4)0.5064 (3)0.037 (2)
C2F0.4914 (4)0.4092 (4)0.4884 (3)0.040 (2)
C2G0.3887 (4)0.0079 (4)0.4875 (3)0.038 (2)
C2H0.6191 (4)0.2817 (4)0.5054 (3)0.0357 (19)
C3A0.3678 (4)0.5101 (4)0.5515 (4)0.043 (2)
H3A0.34660.47110.55390.052*
C3B0.1045 (4)0.2440 (4)0.4433 (4)0.044 (2)
H3B0.06510.22180.44110.053*
C3C0.0060 (5)0.3694 (4)0.5518 (4)0.045 (2)
H3C0.03260.34800.55420.054*
C3D0.2145 (4)0.6311 (4)0.4443 (3)0.040 (2)
H3D0.19270.59180.44220.048*
C3E0.2561 (4)0.1189 (4)0.5517 (4)0.041 (2)
H3E0.21760.09730.55410.049*
C3F0.4652 (4)0.3846 (4)0.4433 (4)0.042 (2)
H3F0.44250.34580.44070.050*
C3G0.3520 (4)0.0071 (4)0.4422 (4)0.040 (2)
H3G0.31260.02910.43980.048*
C3H0.6160 (4)0.2562 (4)0.5508 (3)0.042 (2)
H3H0.59510.21710.55330.050*
C4A0.3951 (4)0.5423 (4)0.5917 (3)0.0363 (19)
C4B0.1272 (4)0.2625 (4)0.4026 (3)0.039 (2)
C4C0.0483 (5)0.3863 (4)0.5924 (3)0.040 (2)
C4D0.2213 (4)0.6643 (4)0.4031 (3)0.037 (2)
C4E0.2987 (4)0.1367 (4)0.5927 (3)0.038 (2)
C4F0.4727 (4)0.4171 (4)0.4029 (3)0.039 (2)
C4G0.3744 (5)0.0109 (4)0.4014 (3)0.041 (2)
C4H0.6434 (4)0.2884 (4)0.5910 (3)0.040 (2)
C5A0.3937 (5)0.5153 (5)0.6404 (3)0.046 (2)
H5A0.35650.48660.63850.056*
H5B0.43320.49030.65100.056*
C5B0.0870 (5)0.2493 (5)0.3539 (4)0.050 (2)
H5C0.05920.21230.35590.060*
H5D0.05890.28600.34400.060*
C5C0.0338 (5)0.3745 (5)0.6409 (4)0.054 (3)
H5E0.01180.41200.65080.064*
H5F0.00400.33830.63940.064*
C5D0.1963 (5)0.6379 (5)0.3545 (3)0.052 (2)
H5G0.23100.61340.34410.062*
H5H0.16050.60860.35630.062*
C5E0.2835 (5)0.1232 (5)0.6409 (3)0.050 (2)
H5I0.26030.15960.65110.060*
H5J0.25490.08600.63890.060*
C5F0.4462 (5)0.3914 (5)0.3537 (3)0.049 (2)
H5K0.47990.36610.34280.058*
H5L0.40950.36310.35530.058*
C5G0.3351 (5)0.0012 (5)0.3533 (3)0.050 (2)
H5M0.30660.03780.35490.060*
H5N0.30780.03600.34340.060*
C5H0.6422 (5)0.2617 (5)0.6399 (3)0.050 (2)
H5O0.60490.23310.63810.060*
H5P0.68160.23650.65030.060*
C6A0.4354 (5)0.6132 (4)0.6762 (3)0.047 (2)
C6B0.1756 (5)0.2829 (4)0.3178 (3)0.046 (2)
C6C0.1392 (5)0.4070 (4)0.6764 (3)0.044 (2)
C6D0.2183 (4)0.7341 (4)0.3182 (3)0.041 (2)
C6E0.3892 (5)0.1555 (5)0.6766 (3)0.048 (2)
C6F0.4715 (5)0.4886 (4)0.3187 (3)0.045 (2)
C6G0.4231 (5)0.0301 (5)0.3173 (3)0.047 (2)
C6H0.6838 (5)0.3586 (5)0.6760 (3)0.044 (2)
C7A0.4576 (6)0.6437 (5)0.7195 (4)0.063 (3)
H7A0.44160.63150.74660.075*
C7B0.1948 (6)0.2965 (6)0.2743 (3)0.064 (3)
H7B0.17460.27540.24670.077*
C7C0.1798 (5)0.4196 (5)0.7201 (3)0.057 (3)
H7C0.17280.39850.74760.069*
C7D0.2196 (5)0.7634 (5)0.2747 (3)0.054 (3)
H7D0.19190.74920.24720.065*
C7E0.4308 (5)0.1677 (6)0.7206 (4)0.062 (3)
H7E0.42480.14590.74810.075*
C7F0.4726 (6)0.5193 (5)0.2756 (4)0.060 (3)
H7F0.44370.50660.24830.072*
C7G0.4429 (6)0.0420 (6)0.2735 (4)0.065 (3)
H7G0.42340.02010.24600.078*
C7H0.7070 (5)0.3888 (5)0.7191 (4)0.057 (3)
H7H0.69280.37490.74660.068*
C8A0.5024 (6)0.6909 (5)0.7222 (4)0.063 (3)
H8A0.51820.71040.75140.075*
C8B0.2425 (5)0.3400 (6)0.2720 (4)0.059 (3)
H8B0.25490.34840.24280.071*
C8C0.2301 (6)0.4628 (5)0.7228 (4)0.059 (3)
H8C0.25770.47040.75190.071*
C8D0.2619 (6)0.8131 (5)0.2723 (4)0.060 (3)
H8D0.26200.83330.24310.072*
C8E0.4794 (5)0.2113 (6)0.7228 (4)0.067 (3)
H8E0.50680.21920.75190.081*
C8F0.5152 (6)0.5675 (5)0.2731 (4)0.063 (3)
H8F0.51570.58770.24390.075*
C8G0.4910 (5)0.0861 (6)0.2715 (4)0.064 (3)
H8G0.50360.09450.24240.077*
C8H0.7498 (6)0.4377 (5)0.7219 (4)0.063 (3)
H8H0.76450.45790.75110.076*
C9A0.5251 (6)0.7106 (5)0.6822 (4)0.063 (3)
H9A0.55640.74300.68450.076*
C9B0.2727 (5)0.3717 (5)0.3122 (4)0.054 (3)
H9B0.30460.40250.31010.065*
C9C0.2395 (5)0.4950 (5)0.6822 (4)0.057 (3)
H9C0.27210.52610.68400.068*
C9D0.3045 (6)0.8340 (5)0.3123 (4)0.059 (3)
H9D0.33360.86730.31010.070*
C9E0.4892 (5)0.2445 (6)0.6823 (4)0.060 (3)
H9E0.52220.27520.68460.072*
C9F0.5578 (6)0.5869 (5)0.3132 (4)0.061 (3)
H9F0.58770.61970.31110.073*
C9G0.5213 (5)0.1185 (5)0.3115 (4)0.058 (3)
H9G0.55330.14910.30940.069*
C9H0.7720 (6)0.4581 (5)0.6811 (4)0.058 (3)
H9H0.80270.49100.68290.070*
C10A0.5011 (5)0.6818 (4)0.6376 (3)0.044 (2)
H10A0.51610.69590.61050.053*
C10B0.2556 (5)0.3577 (4)0.3559 (3)0.045 (2)
H10B0.27730.37860.38320.053*
C10C0.1997 (5)0.4806 (4)0.6385 (3)0.045 (2)
H10C0.20720.50170.61110.054*
C10D0.3033 (5)0.8040 (4)0.3569 (3)0.044 (2)
H10D0.33230.81710.38410.053*
C10E0.4497 (4)0.2319 (5)0.6382 (3)0.046 (2)
H10E0.45670.25380.61110.056*
C10F0.5564 (5)0.5572 (4)0.3577 (4)0.048 (2)
H10F0.58560.57030.38480.058*
C10G0.5034 (4)0.1048 (4)0.3554 (3)0.045 (2)
H10G0.52480.12560.38280.054*
C10H0.7479 (5)0.4285 (4)0.6373 (3)0.047 (2)
H10H0.76240.44250.61000.056*
C11A0.4559 (4)0.6332 (4)0.6338 (3)0.037 (2)
C11B0.2067 (4)0.3133 (4)0.3599 (3)0.037 (2)
C11C0.1496 (4)0.4363 (4)0.6345 (3)0.038 (2)
C11D0.2586 (4)0.7546 (4)0.3599 (3)0.0331 (18)
C11E0.4001 (4)0.1866 (4)0.6347 (3)0.042 (2)
C11F0.5117 (4)0.5086 (4)0.3610 (3)0.0338 (18)
C11G0.4539 (4)0.0601 (4)0.3591 (3)0.039 (2)
C11H0.7028 (4)0.3790 (4)0.6336 (3)0.0362 (19)
C12A0.4269 (4)0.6012 (4)0.5890 (3)0.0338 (18)
C12B0.1864 (4)0.2940 (4)0.4050 (3)0.0353 (19)
C12C0.1061 (4)0.4187 (4)0.5897 (3)0.0339 (19)
C12D0.2531 (4)0.7233 (4)0.4055 (3)0.0343 (19)
C12E0.3571 (4)0.1686 (4)0.5895 (3)0.036 (2)
C12F0.5051 (4)0.4763 (4)0.4061 (3)0.0335 (18)
C12G0.4338 (4)0.0428 (4)0.4043 (3)0.0364 (19)
C12H0.6741 (4)0.3478 (4)0.5887 (3)0.0340 (18)
C13A0.4297 (4)0.6271 (4)0.5440 (3)0.0315 (18)
H13A0.45040.66640.54170.038*
C13B0.2239 (4)0.3077 (4)0.4499 (3)0.0346 (19)
H13B0.26400.32860.45200.041*
C13C0.1214 (4)0.4317 (4)0.5445 (3)0.0339 (19)
H13C0.16060.45210.54230.041*
C13D0.2788 (4)0.7497 (4)0.4497 (3)0.0329 (18)
H13D0.30090.78890.45150.040*
C13E0.3716 (4)0.1824 (4)0.5446 (3)0.0343 (19)
H13E0.41030.20370.54240.041*
C13F0.5306 (4)0.5019 (4)0.4507 (3)0.0359 (19)
H13F0.55260.54100.45300.043*
C13G0.4715 (4)0.0560 (4)0.4490 (3)0.0353 (19)
H13G0.51160.07680.45120.042*
C13H0.6768 (4)0.3743 (4)0.5438 (3)0.0346 (19)
H13H0.69720.41380.54170.041*
C14A0.4012 (4)0.5940 (4)0.5023 (3)0.0311 (18)
C14B0.2017 (4)0.2901 (4)0.4921 (3)0.038 (2)
C14C0.0783 (4)0.4143 (4)0.5027 (3)0.0353 (19)
C14D0.2715 (4)0.7170 (4)0.4923 (3)0.0307 (17)
C14E0.3288 (4)0.1647 (4)0.5026 (3)0.037 (2)
C14F0.5230 (4)0.4683 (4)0.4928 (3)0.0359 (19)
C14G0.4491 (4)0.0379 (4)0.4910 (3)0.0345 (19)
C14H0.6485 (4)0.3413 (4)0.5017 (3)0.0340 (18)
C15A0.4029 (4)0.6188 (4)0.4548 (3)0.0348 (19)
C15B0.2380 (4)0.3034 (4)0.5399 (3)0.037 (2)
C15C0.0909 (4)0.4278 (4)0.4550 (3)0.0354 (19)
C15D0.2976 (4)0.7421 (4)0.5398 (3)0.0354 (19)
C15E0.3407 (4)0.1784 (4)0.4547 (3)0.0336 (19)
C15F0.5485 (4)0.4923 (4)0.5403 (3)0.039 (2)
C15G0.4853 (4)0.0516 (4)0.5387 (3)0.0351 (19)
C15H0.6504 (4)0.3661 (4)0.4543 (3)0.0355 (19)
C16A0.4288 (4)0.6780 (4)0.4445 (3)0.041 (2)
H16A0.44740.70470.46960.049*
C16B0.2998 (4)0.3324 (4)0.5496 (3)0.040 (2)
H16B0.31970.34490.52430.048*
C16C0.1481 (5)0.4565 (4)0.4452 (3)0.043 (2)
H16C0.18080.46880.47050.051*
C16D0.3277 (4)0.8012 (4)0.5494 (3)0.044 (2)
H16D0.33310.82760.52400.053*
C16E0.3972 (5)0.2070 (4)0.4451 (3)0.043 (2)
H16E0.42990.21940.47030.051*
C16F0.5796 (4)0.5522 (5)0.5505 (3)0.044 (2)
H16F0.58540.57890.52530.053*
C16G0.5473 (5)0.0799 (4)0.5487 (3)0.044 (2)
H16G0.56730.09170.52330.053*
C16H0.6762 (4)0.4246 (5)0.4445 (3)0.044 (2)
H16H0.69480.45120.46960.053*
C17A0.4277 (5)0.6980 (5)0.3979 (3)0.047 (2)
H17A0.44530.73790.39250.056*
C17B0.3318 (5)0.3427 (5)0.5959 (3)0.050 (3)
H17B0.37340.36090.60100.060*
C17C0.1571 (5)0.4669 (4)0.3991 (3)0.045 (2)
H17C0.19620.48490.39380.053*
C17D0.3500 (5)0.8221 (5)0.5957 (3)0.047 (2)
H17D0.36930.86250.60090.057*
C17E0.4055 (5)0.2174 (5)0.3984 (3)0.049 (2)
H17E0.44440.23580.39310.059*
C17F0.6020 (5)0.5727 (5)0.5969 (3)0.048 (2)
H17F0.62240.61250.60250.057*
C17G0.5800 (5)0.0908 (4)0.5948 (3)0.048 (2)
H17G0.62150.10910.59990.057*
C17H0.6751 (5)0.4446 (5)0.3972 (3)0.048 (2)
H17H0.69300.48430.39170.058*
C18A0.4012 (5)0.6606 (5)0.3595 (3)0.049 (2)
C18B0.3038 (5)0.3268 (5)0.6349 (3)0.051 (3)
C18C0.1085 (5)0.4508 (4)0.3601 (3)0.048 (2)
C18D0.3437 (5)0.7831 (5)0.6349 (3)0.047 (2)
C18E0.3588 (5)0.2015 (5)0.3602 (3)0.048 (2)
C18F0.5939 (5)0.5336 (5)0.6359 (3)0.050 (2)
C18G0.5506 (5)0.0746 (4)0.6336 (3)0.050 (2)
C18H0.6482 (4)0.4071 (5)0.3590 (3)0.045 (2)
C19A0.3742 (5)0.6017 (5)0.3687 (3)0.051 (3)
H19A0.35550.57540.34340.061*
C19B0.2421 (5)0.2978 (5)0.6259 (3)0.052 (3)
H19B0.22180.28620.65120.063*
C19C0.0510 (5)0.4220 (4)0.3691 (3)0.049 (2)
H19C0.01790.41070.34380.059*
C19D0.3126 (5)0.7250 (5)0.6258 (3)0.050 (2)
H19D0.30660.69870.65110.060*
C19E0.3023 (5)0.1722 (4)0.3688 (3)0.048 (2)
H19E0.26950.16050.34340.058*
C19F0.5628 (5)0.4752 (5)0.6258 (3)0.051 (3)
H19F0.55680.44860.65090.061*
C19G0.4900 (5)0.0453 (4)0.6247 (3)0.046 (2)
H19G0.47030.03300.65010.055*
C19H0.6219 (5)0.3492 (5)0.3684 (3)0.052 (3)
H19H0.60330.32280.34310.062*
C20A0.3750 (4)0.5822 (4)0.4148 (3)0.040 (2)
C20B0.2110 (5)0.2860 (4)0.5789 (3)0.043 (2)
C20C0.0434 (4)0.4102 (4)0.4157 (3)0.042 (2)
C20D0.2902 (4)0.7053 (4)0.5797 (3)0.041 (2)
C20E0.2946 (4)0.1604 (4)0.4154 (3)0.041 (2)
C20F0.5406 (4)0.4554 (4)0.5797 (3)0.041 (2)
C20G0.4582 (5)0.0340 (4)0.5783 (3)0.043 (2)
C20H0.6224 (4)0.3294 (4)0.4144 (3)0.042 (2)
C21A0.3988 (6)0.6825 (6)0.3086 (4)0.069 (3)
H21A0.42990.65830.29460.103*
H21B0.40950.72740.30840.103*
H21C0.35560.67570.29050.103*
C21B0.3374 (6)0.3366 (6)0.6853 (3)0.067 (3)
H21D0.36080.37660.68790.100*
H21E0.36760.30190.69470.100*
H21F0.30540.33740.70590.100*
C21C0.1183 (6)0.4619 (5)0.3094 (3)0.066 (3)
H21G0.07940.48060.29100.099*
H21H0.12720.42160.29540.099*
H21I0.15460.49060.30950.099*
C21D0.3658 (5)0.8062 (6)0.6852 (3)0.065 (3)
H21J0.36330.77150.70710.097*
H21K0.33820.84090.69170.097*
H21L0.41030.82110.68900.097*
C21E0.3668 (6)0.2130 (6)0.3094 (3)0.067 (3)
H21M0.37140.17250.29410.100*
H21N0.40520.23870.30910.100*
H21O0.32900.23520.29250.100*
C21F0.6168 (6)0.5564 (6)0.6861 (3)0.068 (3)
H21P0.61910.52060.70770.102*
H21Q0.58670.58780.69410.102*
H21R0.65950.57550.68880.102*
C21G0.5856 (6)0.0848 (5)0.6846 (4)0.065 (3)
H21S0.61580.05010.69390.097*
H21T0.55410.08590.70550.097*
H21U0.60900.12480.68680.097*
C21H0.6459 (6)0.4304 (5)0.3084 (3)0.061 (3)
H21V0.64280.47650.30770.092*
H21W0.60840.41230.28800.092*
H21X0.68500.41720.29760.092*
O1A0.3456 (3)0.5227 (3)0.4200 (2)0.0495 (16)
O1B0.1516 (3)0.2557 (3)0.5742 (2)0.0525 (17)
O1C0.0141 (3)0.3802 (3)0.4205 (2)0.0521 (17)
O1D0.2594 (3)0.6466 (3)0.5748 (2)0.0492 (16)
O1E0.2364 (3)0.1303 (3)0.4205 (2)0.0518 (17)
O1F0.5089 (3)0.3967 (3)0.5746 (2)0.0519 (17)
O1G0.3984 (3)0.0045 (3)0.5736 (2)0.0512 (17)
O1H0.5942 (3)0.2701 (3)0.4193 (2)0.0510 (17)
O2A0.3168 (4)0.4455 (3)0.4645 (3)0.066 (2)
O2B0.0634 (4)0.2145 (4)0.5297 (3)0.070 (2)
O2C0.0795 (3)0.3402 (4)0.4646 (3)0.068 (2)
O2D0.2083 (4)0.5682 (3)0.5307 (3)0.069 (2)
O2E0.1714 (4)0.0896 (4)0.4648 (3)0.067 (2)
O2F0.4585 (4)0.3192 (3)0.5300 (3)0.068 (2)
O2G0.3107 (3)0.0357 (4)0.5294 (3)0.067 (2)
O2H0.5656 (4)0.1929 (3)0.4639 (3)0.069 (2)
O3A0.3892 (4)0.5651 (3)0.6752 (2)0.0563 (18)
O3B0.1271 (4)0.2372 (3)0.3187 (2)0.063 (2)
O3C0.0900 (4)0.3617 (3)0.6757 (2)0.0607 (19)
O3D0.1741 (4)0.6866 (3)0.3197 (2)0.0609 (19)
O3E0.3408 (4)0.1111 (4)0.6760 (2)0.064 (2)
O3F0.4252 (3)0.4416 (3)0.3196 (2)0.0564 (18)
O3G0.3753 (4)0.0138 (3)0.3181 (2)0.0615 (19)
O3H0.6380 (4)0.3114 (4)0.6749 (2)0.0610 (19)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C1A0.031 (5)0.048 (6)0.058 (7)0.009 (4)0.005 (5)0.007 (5)
C1B0.049 (6)0.037 (5)0.061 (7)0.000 (4)0.021 (5)0.011 (5)
C1C0.042 (6)0.042 (5)0.055 (7)0.010 (4)0.009 (5)0.007 (4)
C1D0.045 (6)0.039 (5)0.053 (7)0.005 (4)0.019 (5)0.012 (4)
C1E0.039 (6)0.036 (5)0.057 (7)0.008 (4)0.003 (5)0.013 (4)
C1F0.040 (5)0.045 (5)0.063 (7)0.002 (4)0.022 (5)0.012 (5)
C1G0.044 (6)0.041 (5)0.047 (6)0.003 (4)0.013 (5)0.005 (4)
C1H0.036 (5)0.036 (5)0.055 (7)0.009 (4)0.001 (5)0.006 (4)
C2A0.026 (4)0.045 (5)0.033 (5)0.001 (4)0.002 (4)0.001 (4)
C2B0.038 (5)0.028 (4)0.043 (5)0.001 (4)0.004 (4)0.006 (4)
C2C0.038 (5)0.036 (4)0.046 (6)0.003 (4)0.012 (4)0.004 (4)
C2D0.032 (5)0.047 (5)0.033 (5)0.002 (4)0.012 (4)0.002 (4)
C2E0.040 (5)0.035 (4)0.037 (5)0.003 (4)0.010 (4)0.006 (4)
C2F0.030 (5)0.050 (5)0.042 (6)0.005 (4)0.012 (4)0.004 (4)
C2G0.038 (5)0.033 (4)0.041 (5)0.001 (4)0.003 (4)0.007 (4)
C2H0.030 (5)0.042 (5)0.035 (5)0.002 (4)0.003 (4)0.001 (4)
C3A0.033 (5)0.040 (5)0.058 (7)0.009 (4)0.012 (5)0.012 (4)
C3B0.034 (5)0.036 (5)0.059 (7)0.010 (4)0.001 (5)0.002 (4)
C3C0.047 (6)0.037 (5)0.055 (7)0.006 (4)0.022 (5)0.000 (4)
C3D0.037 (5)0.037 (5)0.047 (6)0.009 (4)0.010 (4)0.011 (4)
C3E0.039 (5)0.031 (5)0.054 (7)0.004 (4)0.016 (5)0.003 (4)
C3F0.029 (5)0.042 (5)0.055 (7)0.006 (4)0.006 (4)0.012 (5)
C3G0.038 (5)0.033 (4)0.050 (6)0.006 (4)0.007 (4)0.005 (4)
C3H0.032 (5)0.046 (5)0.046 (6)0.014 (4)0.006 (4)0.007 (4)
C4A0.031 (5)0.042 (5)0.037 (5)0.005 (4)0.009 (4)0.008 (4)
C4B0.041 (5)0.031 (4)0.040 (5)0.001 (4)0.003 (4)0.003 (4)
C4C0.047 (6)0.033 (4)0.043 (5)0.000 (4)0.018 (5)0.001 (4)
C4D0.031 (5)0.045 (5)0.034 (5)0.007 (4)0.003 (4)0.007 (4)
C4E0.043 (5)0.038 (5)0.035 (5)0.004 (4)0.012 (4)0.002 (4)
C4F0.031 (5)0.046 (5)0.041 (5)0.004 (4)0.007 (4)0.007 (4)
C4G0.047 (6)0.034 (4)0.040 (5)0.000 (4)0.001 (4)0.002 (4)
C4H0.034 (5)0.049 (5)0.037 (5)0.001 (4)0.011 (4)0.005 (4)
C5A0.049 (6)0.055 (6)0.039 (5)0.002 (5)0.017 (4)0.010 (4)
C5B0.046 (6)0.046 (5)0.055 (6)0.008 (4)0.001 (5)0.008 (4)
C5C0.064 (7)0.048 (6)0.053 (6)0.010 (5)0.021 (5)0.014 (5)
C5D0.053 (6)0.059 (6)0.039 (6)0.004 (5)0.001 (5)0.005 (4)
C5E0.053 (6)0.052 (6)0.046 (6)0.001 (5)0.011 (5)0.008 (4)
C5F0.045 (6)0.056 (6)0.042 (6)0.011 (5)0.000 (4)0.002 (4)
C5G0.047 (6)0.055 (6)0.046 (6)0.002 (5)0.006 (5)0.012 (4)
C5H0.065 (7)0.052 (6)0.037 (5)0.005 (5)0.018 (5)0.006 (4)
C6A0.060 (6)0.047 (5)0.036 (5)0.007 (5)0.013 (5)0.006 (4)
C6B0.059 (6)0.039 (5)0.035 (5)0.001 (4)0.003 (4)0.001 (4)
C6C0.058 (6)0.039 (5)0.038 (5)0.000 (4)0.017 (5)0.005 (4)
C6D0.047 (5)0.046 (5)0.030 (5)0.003 (4)0.008 (4)0.002 (4)
C6E0.044 (6)0.058 (6)0.041 (6)0.011 (5)0.011 (4)0.001 (4)
C6F0.044 (5)0.050 (5)0.038 (5)0.006 (4)0.002 (4)0.005 (4)
C6G0.049 (6)0.055 (6)0.038 (5)0.001 (5)0.005 (4)0.002 (4)
C6H0.048 (6)0.051 (5)0.034 (5)0.008 (5)0.008 (4)0.006 (4)
C7A0.091 (9)0.056 (6)0.040 (6)0.007 (6)0.009 (6)0.001 (5)
C7B0.081 (8)0.080 (8)0.027 (5)0.016 (7)0.002 (5)0.007 (5)
C7C0.077 (8)0.063 (7)0.033 (6)0.011 (6)0.011 (5)0.012 (5)
C7D0.066 (7)0.062 (7)0.034 (6)0.006 (5)0.006 (5)0.002 (5)
C7E0.065 (8)0.091 (8)0.029 (5)0.009 (7)0.004 (5)0.002 (5)
C7F0.078 (8)0.064 (7)0.035 (6)0.001 (6)0.001 (5)0.006 (5)
C7G0.072 (8)0.088 (8)0.033 (6)0.002 (7)0.004 (5)0.005 (5)
C7H0.063 (7)0.074 (7)0.033 (6)0.003 (6)0.008 (5)0.001 (5)
C8A0.096 (9)0.050 (6)0.035 (6)0.010 (6)0.006 (6)0.001 (5)
C8B0.057 (7)0.086 (8)0.035 (6)0.010 (6)0.012 (5)0.008 (5)
C8C0.070 (8)0.072 (7)0.035 (6)0.001 (6)0.005 (5)0.007 (5)
C8D0.076 (8)0.069 (7)0.038 (6)0.004 (6)0.014 (6)0.011 (5)
C8E0.047 (7)0.116 (10)0.034 (6)0.007 (7)0.003 (5)0.014 (6)
C8F0.102 (10)0.053 (6)0.035 (6)0.009 (6)0.019 (6)0.004 (5)
C8G0.054 (7)0.096 (9)0.044 (7)0.007 (6)0.014 (5)0.016 (6)
C8H0.076 (8)0.070 (7)0.034 (6)0.002 (6)0.014 (5)0.005 (5)
C9A0.068 (7)0.039 (5)0.071 (8)0.008 (5)0.017 (6)0.004 (5)
C9B0.045 (6)0.064 (7)0.055 (7)0.002 (5)0.012 (5)0.011 (5)
C9C0.043 (6)0.072 (7)0.056 (7)0.000 (5)0.008 (5)0.011 (5)
C9D0.083 (8)0.050 (6)0.051 (7)0.000 (6)0.031 (6)0.005 (5)
C9E0.031 (5)0.097 (8)0.050 (6)0.006 (5)0.004 (5)0.021 (6)
C9F0.082 (8)0.046 (6)0.061 (7)0.000 (5)0.031 (6)0.002 (5)
C9G0.040 (6)0.082 (8)0.052 (7)0.002 (5)0.011 (5)0.014 (6)
C9H0.069 (7)0.049 (6)0.048 (6)0.006 (5)0.012 (5)0.009 (5)
C10A0.052 (6)0.033 (5)0.043 (6)0.001 (4)0.003 (4)0.001 (4)
C10B0.045 (5)0.048 (5)0.038 (5)0.006 (4)0.001 (4)0.005 (4)
C10C0.058 (6)0.043 (5)0.036 (5)0.001 (4)0.016 (4)0.004 (4)
C10D0.063 (6)0.035 (5)0.038 (5)0.003 (4)0.016 (5)0.003 (4)
C10E0.039 (5)0.059 (6)0.041 (5)0.003 (4)0.006 (4)0.013 (4)
C10F0.064 (7)0.038 (5)0.044 (6)0.003 (5)0.015 (5)0.003 (4)
C10G0.040 (5)0.054 (6)0.039 (5)0.004 (4)0.004 (4)0.010 (4)
C10H0.051 (6)0.047 (5)0.039 (6)0.004 (5)0.001 (4)0.006 (4)
C11A0.043 (5)0.034 (4)0.033 (5)0.000 (4)0.004 (4)0.003 (3)
C11B0.045 (5)0.030 (4)0.032 (5)0.008 (4)0.001 (4)0.001 (3)
C11C0.047 (5)0.035 (4)0.036 (5)0.009 (4)0.017 (4)0.002 (4)
C11D0.036 (5)0.035 (4)0.029 (4)0.004 (4)0.008 (4)0.005 (3)
C11E0.041 (5)0.047 (5)0.038 (5)0.012 (4)0.009 (4)0.005 (4)
C11F0.030 (4)0.036 (4)0.033 (5)0.000 (4)0.000 (4)0.003 (3)
C11G0.035 (5)0.042 (5)0.039 (5)0.012 (4)0.001 (4)0.008 (4)
C11H0.037 (5)0.038 (4)0.033 (5)0.008 (4)0.004 (4)0.004 (4)
C12A0.026 (4)0.041 (4)0.033 (5)0.004 (4)0.003 (4)0.003 (4)
C12B0.038 (5)0.027 (4)0.036 (5)0.001 (4)0.006 (4)0.004 (3)
C12C0.043 (5)0.026 (4)0.035 (5)0.001 (4)0.014 (4)0.002 (3)
C12D0.036 (5)0.041 (5)0.028 (4)0.004 (4)0.011 (4)0.005 (4)
C12E0.038 (5)0.033 (4)0.039 (5)0.004 (4)0.012 (4)0.002 (4)
C12F0.030 (4)0.038 (4)0.033 (5)0.000 (4)0.007 (4)0.003 (4)
C12G0.035 (5)0.036 (4)0.036 (5)0.003 (4)0.000 (4)0.003 (4)
C12H0.028 (4)0.040 (5)0.034 (5)0.002 (4)0.006 (4)0.001 (4)
C13A0.026 (4)0.032 (4)0.035 (5)0.002 (3)0.003 (3)0.001 (3)
C13B0.034 (5)0.032 (4)0.035 (5)0.000 (4)0.001 (4)0.004 (3)
C13C0.041 (5)0.029 (4)0.035 (5)0.000 (4)0.017 (4)0.001 (3)
C13D0.036 (5)0.034 (4)0.031 (5)0.001 (4)0.012 (4)0.005 (3)
C13E0.036 (5)0.035 (4)0.034 (5)0.002 (4)0.011 (4)0.005 (3)
C13F0.040 (5)0.033 (4)0.035 (5)0.005 (4)0.009 (4)0.001 (3)
C13G0.033 (4)0.035 (4)0.037 (5)0.005 (4)0.002 (4)0.004 (4)
C13H0.031 (4)0.037 (4)0.032 (5)0.001 (4)0.001 (4)0.002 (3)
C14A0.020 (4)0.035 (4)0.038 (5)0.002 (3)0.003 (3)0.002 (3)
C14B0.041 (5)0.025 (4)0.046 (5)0.001 (4)0.005 (4)0.004 (4)
C14C0.049 (5)0.028 (4)0.030 (5)0.002 (4)0.012 (4)0.004 (3)
C14D0.026 (4)0.035 (4)0.034 (5)0.002 (3)0.013 (4)0.004 (3)
C14E0.042 (5)0.032 (4)0.038 (5)0.001 (4)0.013 (4)0.004 (4)
C14F0.029 (4)0.038 (5)0.043 (5)0.005 (4)0.013 (4)0.004 (4)
C14G0.035 (5)0.034 (4)0.032 (5)0.006 (4)0.000 (4)0.009 (3)
C14H0.026 (4)0.042 (5)0.032 (5)0.003 (4)0.000 (3)0.001 (3)
C15A0.028 (4)0.044 (5)0.031 (5)0.003 (4)0.001 (4)0.001 (4)
C15B0.048 (5)0.024 (4)0.038 (5)0.007 (4)0.002 (4)0.000 (3)
C15C0.047 (5)0.027 (4)0.034 (5)0.005 (4)0.011 (4)0.001 (3)
C15D0.032 (5)0.045 (5)0.032 (5)0.004 (4)0.013 (4)0.000 (4)
C15E0.043 (5)0.024 (4)0.033 (5)0.003 (4)0.007 (4)0.002 (3)
C15F0.038 (5)0.050 (5)0.032 (5)0.010 (4)0.013 (4)0.001 (4)
C15G0.044 (5)0.025 (4)0.035 (5)0.007 (4)0.004 (4)0.001 (3)
C15H0.030 (5)0.045 (5)0.029 (5)0.002 (4)0.000 (4)0.000 (4)
C16A0.042 (5)0.050 (5)0.029 (5)0.004 (4)0.001 (4)0.005 (4)
C16B0.049 (6)0.039 (5)0.031 (5)0.008 (4)0.001 (4)0.007 (4)
C16C0.058 (6)0.040 (5)0.031 (5)0.006 (4)0.011 (4)0.006 (4)
C16D0.044 (6)0.053 (6)0.037 (5)0.005 (4)0.014 (4)0.004 (4)
C16E0.048 (6)0.050 (5)0.030 (5)0.001 (4)0.008 (4)0.005 (4)
C16F0.044 (6)0.055 (6)0.034 (5)0.005 (5)0.011 (4)0.006 (4)
C16G0.063 (7)0.036 (5)0.035 (5)0.001 (4)0.010 (5)0.007 (4)
C16H0.040 (5)0.061 (6)0.030 (5)0.002 (5)0.000 (4)0.006 (4)
C17A0.045 (6)0.050 (6)0.044 (6)0.001 (5)0.004 (5)0.016 (4)
C17B0.052 (6)0.052 (6)0.041 (6)0.004 (5)0.008 (5)0.002 (4)
C17C0.055 (6)0.042 (5)0.040 (6)0.000 (4)0.017 (5)0.005 (4)
C17D0.044 (6)0.057 (6)0.040 (6)0.005 (5)0.006 (4)0.013 (5)
C17E0.055 (6)0.055 (6)0.040 (6)0.001 (5)0.019 (5)0.003 (5)
C17F0.049 (6)0.061 (6)0.034 (5)0.006 (5)0.008 (5)0.014 (5)
C17G0.057 (6)0.041 (5)0.041 (6)0.007 (5)0.003 (5)0.006 (4)
C17H0.041 (5)0.066 (6)0.038 (6)0.002 (5)0.009 (5)0.023 (5)
C18A0.051 (6)0.066 (6)0.031 (5)0.020 (5)0.009 (4)0.006 (5)
C18B0.065 (7)0.048 (5)0.038 (6)0.015 (5)0.002 (5)0.004 (4)
C18C0.070 (7)0.041 (5)0.035 (5)0.017 (5)0.020 (5)0.006 (4)
C18D0.048 (6)0.063 (6)0.032 (5)0.019 (5)0.009 (4)0.006 (4)
C18E0.061 (6)0.054 (6)0.028 (5)0.015 (5)0.008 (5)0.006 (4)
C18F0.046 (6)0.067 (7)0.038 (6)0.020 (5)0.012 (5)0.006 (5)
C18G0.070 (7)0.039 (5)0.037 (5)0.012 (5)0.001 (5)0.000 (4)
C18H0.038 (5)0.069 (6)0.028 (5)0.012 (5)0.004 (4)0.008 (4)
C19A0.044 (6)0.069 (7)0.035 (5)0.022 (5)0.004 (4)0.011 (5)
C19B0.069 (7)0.055 (6)0.033 (5)0.023 (5)0.011 (5)0.008 (4)
C19C0.064 (7)0.047 (5)0.033 (5)0.016 (5)0.003 (5)0.001 (4)
C19D0.052 (6)0.066 (6)0.034 (5)0.021 (5)0.013 (4)0.006 (5)
C19E0.059 (6)0.047 (5)0.034 (5)0.014 (5)0.006 (4)0.005 (4)
C19F0.049 (6)0.069 (7)0.037 (5)0.022 (5)0.017 (5)0.012 (5)
C19G0.060 (6)0.048 (5)0.030 (5)0.008 (5)0.010 (4)0.001 (4)
C19H0.049 (6)0.079 (7)0.025 (5)0.015 (5)0.002 (4)0.008 (5)
C20A0.035 (5)0.044 (5)0.039 (5)0.003 (4)0.002 (4)0.004 (4)
C20B0.049 (6)0.036 (5)0.046 (6)0.005 (4)0.013 (4)0.006 (4)
C20C0.044 (5)0.038 (5)0.044 (5)0.003 (4)0.010 (4)0.006 (4)
C20D0.039 (5)0.047 (5)0.041 (5)0.003 (4)0.015 (4)0.007 (4)
C20E0.041 (5)0.040 (5)0.040 (5)0.004 (4)0.001 (4)0.009 (4)
C20F0.037 (5)0.050 (5)0.040 (5)0.009 (4)0.014 (4)0.005 (4)
C20G0.049 (6)0.039 (5)0.041 (5)0.007 (4)0.008 (4)0.007 (4)
C20H0.036 (5)0.049 (5)0.040 (5)0.007 (4)0.003 (4)0.004 (4)
C21A0.079 (8)0.093 (9)0.034 (6)0.027 (7)0.008 (5)0.012 (5)
C21B0.079 (8)0.083 (8)0.031 (6)0.011 (7)0.007 (5)0.001 (5)
C21C0.096 (9)0.070 (7)0.035 (6)0.015 (7)0.021 (6)0.007 (5)
C21D0.061 (7)0.093 (9)0.036 (6)0.006 (6)0.000 (5)0.016 (5)
C21E0.079 (8)0.091 (8)0.032 (6)0.011 (7)0.013 (5)0.003 (5)
C21F0.087 (9)0.084 (8)0.028 (6)0.013 (7)0.002 (5)0.013 (5)
C21G0.084 (8)0.066 (7)0.039 (6)0.012 (6)0.003 (6)0.006 (5)
C21H0.067 (7)0.088 (8)0.031 (6)0.014 (6)0.014 (5)0.016 (5)
O1A0.052 (4)0.058 (4)0.035 (4)0.006 (3)0.001 (3)0.010 (3)
O1B0.058 (5)0.060 (4)0.042 (4)0.001 (4)0.015 (3)0.015 (3)
O1C0.050 (4)0.060 (4)0.044 (4)0.012 (3)0.001 (3)0.013 (3)
O1D0.061 (4)0.052 (4)0.039 (4)0.003 (3)0.019 (3)0.008 (3)
O1E0.046 (4)0.064 (4)0.042 (4)0.005 (3)0.002 (3)0.018 (3)
O1F0.062 (5)0.054 (4)0.043 (4)0.004 (4)0.019 (4)0.009 (3)
O1G0.050 (4)0.064 (4)0.042 (4)0.009 (3)0.016 (3)0.011 (3)
O1H0.058 (4)0.053 (4)0.037 (4)0.008 (3)0.003 (3)0.006 (3)
O2A0.072 (5)0.062 (5)0.057 (5)0.023 (4)0.004 (4)0.005 (4)
O2B0.067 (5)0.081 (5)0.063 (5)0.021 (4)0.017 (4)0.016 (4)
O2C0.057 (5)0.075 (5)0.069 (5)0.019 (4)0.006 (4)0.018 (4)
O2D0.092 (6)0.060 (5)0.061 (5)0.020 (4)0.033 (4)0.007 (4)
O2E0.061 (5)0.081 (5)0.058 (5)0.026 (4)0.006 (4)0.021 (4)
O2F0.084 (6)0.057 (4)0.066 (5)0.014 (4)0.025 (4)0.002 (4)
O2G0.060 (5)0.079 (5)0.065 (5)0.018 (4)0.015 (4)0.020 (4)
O2H0.072 (5)0.065 (5)0.063 (5)0.022 (4)0.003 (4)0.008 (4)
O3A0.068 (5)0.059 (4)0.045 (4)0.002 (4)0.019 (4)0.004 (3)
O3B0.082 (5)0.061 (4)0.042 (4)0.019 (4)0.002 (4)0.012 (3)
O3C0.082 (5)0.057 (4)0.043 (4)0.007 (4)0.013 (4)0.014 (3)
O3D0.065 (5)0.075 (5)0.039 (4)0.011 (4)0.002 (3)0.002 (3)
O3E0.077 (5)0.076 (5)0.039 (4)0.009 (4)0.012 (4)0.010 (3)
O3F0.058 (4)0.063 (4)0.044 (4)0.011 (4)0.004 (3)0.005 (3)
O3G0.069 (5)0.068 (5)0.047 (4)0.017 (4)0.008 (4)0.017 (3)
O3H0.071 (5)0.078 (5)0.035 (4)0.006 (4)0.014 (3)0.005 (3)
Geometric parameters (Å, º) top
C1A—O2A1.205 (11)C10A—C11A1.370 (12)
C1A—O1A1.358 (12)C10A—H10A0.9300
C1A—C2A1.477 (12)C10B—C11B1.392 (12)
C1B—O2B1.211 (11)C10B—H10B0.9300
C1B—O1B1.367 (12)C10C—C11C1.379 (12)
C1B—C2B1.460 (13)C10C—H10C0.9300
C1C—O2C1.199 (11)C10D—C11D1.397 (12)
C1C—O1C1.357 (12)C10D—H10D0.9300
C1C—C2C1.458 (13)C10E—C11E1.385 (12)
C1D—O2D1.223 (11)C10E—H10E0.9300
C1D—O1D1.351 (12)C10F—C11F1.387 (12)
C1D—C2D1.461 (12)C10F—H10F0.9300
C1E—O2E1.211 (11)C10G—C11G1.403 (12)
C1E—O1E1.352 (12)C10G—H10G0.9300
C1E—C2E1.455 (13)C10H—C11H1.381 (12)
C1F—O2F1.196 (11)C10H—H10H0.9300
C1F—O1F1.364 (12)C11A—C12A1.466 (12)
C1F—C2F1.477 (12)C11B—C12B1.475 (12)
C1G—O2G1.212 (11)C11C—C12C1.466 (12)
C1G—O1G1.359 (11)C11D—C12D1.472 (11)
C1G—C2G1.446 (12)C11E—C12E1.473 (12)
C1H—O2H1.205 (10)C11F—C12F1.475 (11)
C1H—O1H1.358 (11)C11G—C12G1.466 (12)
C1H—C2H1.458 (12)C11H—C12H1.459 (12)
C2A—C14A1.384 (11)C12A—C13A1.399 (11)
C2A—C3A1.403 (12)C12B—C13B1.399 (11)
C2B—C14B1.375 (12)C12C—C13C1.406 (11)
C2B—C3B1.407 (13)C12D—C13D1.387 (11)
C2C—C3C1.397 (13)C12E—C13E1.392 (11)
C2C—C14C1.397 (12)C12F—C13F1.387 (11)
C2D—C14D1.386 (11)C12G—C13G1.394 (12)
C2D—C3D1.396 (12)C12H—C13H1.402 (11)
C2E—C14E1.391 (12)C13A—C14A1.405 (11)
C2E—C3E1.409 (12)C13A—H13A0.9300
C2F—C14F1.387 (12)C13B—C14B1.410 (12)
C2F—C3F1.396 (13)C13B—H13B0.9300
C2G—C14G1.388 (12)C13C—C14C1.398 (12)
C2G—C3G1.407 (12)C13C—H13C0.9300
C2H—C14H1.393 (11)C13D—C14D1.421 (10)
C2H—C3H1.409 (12)C13D—H13D0.9300
C3A—C4A1.357 (13)C13E—C14E1.401 (12)
C3A—H3A0.9300C13E—H13E0.9300
C3B—C4B1.382 (13)C13F—C14F1.420 (11)
C3B—H3B0.9300C13F—H13F0.9300
C3C—C4C1.363 (13)C13G—C14G1.407 (11)
C3C—H3C0.9300C13G—H13G0.9300
C3D—C4D1.387 (12)C13H—C14H1.412 (11)
C3D—H3D0.9300C13H—H13H0.9300
C3E—C4E1.378 (13)C14A—C15A1.451 (11)
C3E—H3E0.9300C14B—C15B1.455 (12)
C3F—C4F1.365 (13)C14C—C15C1.454 (11)
C3F—H3F0.9300C14D—C15D1.455 (11)
C3G—C4G1.376 (13)C14E—C15E1.458 (11)
C3G—H3G0.9300C14F—C15F1.447 (12)
C3H—C4H1.356 (13)C14G—C15G1.456 (12)
C3H—H3H0.9300C14H—C15H1.449 (11)
C4A—C12A1.399 (11)C15A—C16A1.394 (12)
C4A—C5A1.500 (11)C15A—C20A1.402 (12)
C4B—C12B1.384 (12)C15B—C20B1.379 (12)
C4B—C5B1.504 (12)C15B—C16B1.398 (12)
C4C—C12C1.389 (11)C15C—C20C1.398 (12)
C4C—C5C1.485 (12)C15C—C16C1.402 (12)
C4D—C12D1.388 (11)C15D—C16D1.382 (12)
C4D—C5D1.490 (12)C15D—C20D1.399 (11)
C4E—C12E1.399 (12)C15E—C20E1.382 (12)
C4E—C5E1.489 (12)C15E—C16E1.385 (12)
C4F—C12F1.398 (11)C15F—C20F1.393 (12)
C4F—C5F1.505 (12)C15F—C16F1.409 (12)
C4G—C12G1.390 (12)C15G—C20G1.395 (12)
C4G—C5G1.480 (12)C15G—C16G1.395 (12)
C4H—C12H1.396 (12)C15H—C16H1.378 (12)
C4H—C5H1.501 (12)C15H—C20H1.403 (12)
C5A—O3A1.446 (11)C16A—C17A1.385 (12)
C5A—H5A0.9700C16A—H16A0.9300
C5A—H5B0.9700C16B—C17B1.379 (12)
C5B—O3B1.436 (12)C16B—H16B0.9300
C5B—H5C0.9700C16C—C17C1.372 (12)
C5B—H5D0.9700C16C—H16C0.9300
C5C—O3C1.411 (12)C16D—C17D1.384 (12)
C5C—H5E0.9700C16D—H16D0.9300
C5C—H5F0.9700C16E—C17E1.386 (12)
C5D—O3D1.433 (12)C16E—H16E0.9300
C5D—H5G0.9700C16F—C17F1.384 (12)
C5D—H5H0.9700C16F—H16F0.9300
C5E—O3E1.427 (12)C16G—C17G1.380 (12)
C5E—H5I0.9700C16G—H16G0.9300
C5E—H5J0.9700C16H—C17H1.403 (12)
C5F—O3F1.437 (11)C16H—H16H0.9300
C5F—H5K0.9700C17A—C18A1.370 (14)
C5F—H5L0.9700C17A—H17A0.9300
C5G—O3G1.438 (11)C17B—C18B1.383 (14)
C5G—H5M0.9700C17B—H17B0.9300
C5G—H5N0.9700C17C—C18C1.398 (14)
C5H—O3H1.448 (11)C17C—H17C0.9300
C5H—H5O0.9700C17D—C18D1.405 (14)
C5H—H5P0.9700C17D—H17D0.9300
C6A—O3A1.381 (11)C17E—C18E1.357 (13)
C6A—C7A1.385 (14)C17E—H17E0.9300
C6A—C11A1.412 (12)C17F—C18F1.408 (14)
C6B—O3B1.388 (11)C17F—H17F0.9300
C6B—C7B1.396 (14)C17G—C18G1.397 (14)
C6B—C11B1.402 (12)C17G—H17G0.9300
C6C—O3C1.386 (11)C17H—C18H1.372 (14)
C6C—C11C1.390 (11)C17H—H17H0.9300
C6C—C7C1.394 (14)C18A—C19A1.391 (14)
C6D—O3D1.355 (11)C18A—C21A1.508 (13)
C6D—C7D1.384 (13)C18B—C19B1.396 (14)
C6D—C11D1.388 (12)C18B—C21B1.490 (13)
C6E—O3E1.361 (12)C18C—C19C1.399 (14)
C6E—C7E1.408 (14)C18C—C21C1.511 (12)
C6E—C11E1.409 (13)C18D—C19D1.371 (14)
C6F—O3F1.374 (11)C18D—C21D1.497 (13)
C6F—C7F1.386 (14)C18E—C19E1.383 (14)
C6F—C11F1.396 (12)C18E—C21E1.504 (13)
C6G—O3G1.351 (11)C18F—C19F1.379 (14)
C6G—C11G1.391 (13)C18F—C21F1.498 (13)
C6G—C7G1.403 (14)C18G—C19G1.378 (13)
C6H—O3H1.362 (11)C18G—C21G1.514 (13)
C6H—C7H1.383 (13)C18H—C19H1.367 (14)
C6H—C11H1.400 (12)C18H—C21H1.509 (12)
C7A—C8A1.345 (15)C19A—C20A1.369 (13)
C7A—H7A0.9300C19A—H19A0.9300
C7B—C8B1.351 (15)C19B—C20B1.395 (13)
C7B—H7B0.9300C19B—H19B0.9300
C7C—C8C1.368 (15)C19C—C20C1.383 (13)
C7C—H7C0.9300C19C—H19C0.9300
C7D—C8D1.366 (14)C19D—C20D1.371 (13)
C7D—H7D0.9300C19D—H19D0.9300
C7E—C8E1.349 (15)C19E—C20E1.383 (13)
C7E—H7E0.9300C19E—H19E0.9300
C7F—C8F1.346 (15)C19F—C20F1.370 (13)
C7F—H7F0.9300C19F—H19F0.9300
C7G—C8G1.366 (15)C19G—C20G1.383 (12)
C7G—H7G0.9300C19G—H19G0.9300
C7H—C8H1.343 (15)C19H—C20H1.369 (12)
C7H—H7H0.9300C19H—H19H0.9300
C8A—C9A1.369 (16)C20A—O1A1.398 (11)
C8A—H8A0.9300C20B—O1B1.368 (11)
C8B—C9B1.368 (15)C20C—O1C1.375 (11)
C8B—H8B0.9300C20D—O1D1.372 (11)
C8C—C9C1.379 (14)C20E—O1E1.391 (11)
C8C—H8C0.9300C20F—O1F1.380 (11)
C8D—C9D1.377 (15)C20G—O1G1.369 (11)
C8D—H8D0.9300C20H—O1H1.382 (11)
C8E—C9E1.388 (15)C21A—H21A0.9600
C8E—H8E0.9300C21A—H21B0.9600
C8F—C9F1.370 (16)C21A—H21C0.9600
C8F—H8F0.9300C21B—H21D0.9600
C8G—C9G1.371 (15)C21B—H21E0.9600
C8G—H8G0.9300C21B—H21F0.9600
C8H—C9H1.391 (15)C21C—H21G0.9600
C8H—H8H0.9300C21C—H21H0.9600
C9A—C10A1.407 (14)C21C—H21I0.9600
C9A—H9A0.9300C21D—H21J0.9600
C9B—C10B1.384 (13)C21D—H21K0.9600
C9B—H9B0.9300C21D—H21L0.9600
C9C—C10C1.394 (13)C21E—H21M0.9600
C9C—H9C0.9300C21E—H21N0.9600
C9D—C10D1.418 (12)C21E—H21O0.9600
C9D—H9D0.9300C21F—H21P0.9600
C9E—C10E1.391 (13)C21F—H21Q0.9600
C9E—H9E0.9300C21F—H21R0.9600
C9F—C10F1.412 (14)C21G—H21S0.9600
C9F—H9F0.9300C21G—H21T0.9600
C9G—C10G1.394 (13)C21G—H21U0.9600
C9G—H9G0.9300C21H—H21V0.9600
C9H—C10H1.396 (13)C21H—H21W0.9600
C9H—H9H0.9300C21H—H21X0.9600
O2A—C1A—O1A117.5 (9)C10G—C11G—C12G123.8 (8)
O2A—C1A—C2A124.9 (10)C10H—C11H—C6H117.0 (8)
O1A—C1A—C2A117.6 (8)C10H—C11H—C12H124.1 (8)
O2B—C1B—O1B117.0 (9)C6H—C11H—C12H118.9 (8)
O2B—C1B—C2B125.4 (10)C4A—C12A—C13A119.0 (8)
O1B—C1B—C2B117.6 (8)C4A—C12A—C11A118.2 (7)
O2C—C1C—O1C116.5 (9)C13A—C12A—C11A122.8 (8)
O2C—C1C—C2C125.1 (10)C4B—C12B—C13B118.9 (8)
O1C—C1C—C2C118.5 (8)C4B—C12B—C11B118.5 (8)
O2D—C1D—O1D117.8 (8)C13B—C12B—C11B122.6 (8)
O2D—C1D—C2D123.7 (9)C4C—C12C—C13C118.9 (8)
O1D—C1D—C2D118.4 (8)C4C—C12C—C11C118.4 (7)
O2E—C1E—O1E116.4 (9)C13C—C12C—C11C122.7 (8)
O2E—C1E—C2E124.6 (10)C13D—C12D—C4D119.7 (7)
O1E—C1E—C2E118.9 (8)C13D—C12D—C11D122.9 (7)
O2F—C1F—O1F117.7 (9)C4D—C12D—C11D117.4 (7)
O2F—C1F—C2F125.2 (10)C13E—C12E—C4E119.4 (8)
O1F—C1F—C2F117.1 (8)C13E—C12E—C11E123.4 (8)
O2G—C1G—O1G116.0 (9)C4E—C12E—C11E117.2 (8)
O2G—C1G—C2G124.8 (9)C13F—C12F—C4F119.7 (8)
O1G—C1G—C2G119.2 (8)C13F—C12F—C11F122.6 (7)
O2H—C1H—O1H117.5 (9)C4F—C12F—C11F117.7 (7)
O2H—C1H—C2H124.2 (9)C13G—C12G—C4G119.5 (8)
O1H—C1H—C2H118.2 (8)C13G—C12G—C11G123.3 (8)
C14A—C2A—C3A120.1 (8)C4G—C12G—C11G117.1 (8)
C14A—C2A—C1A121.6 (8)C4H—C12H—C13H118.9 (8)
C3A—C2A—C1A118.3 (8)C4H—C12H—C11H118.1 (8)
C14B—C2B—C3B121.6 (8)C13H—C12H—C11H123.0 (7)
C14B—C2B—C1B121.5 (9)C12A—C13A—C14A120.1 (8)
C3B—C2B—C1B116.9 (8)C12A—C13A—H13A119.9
C3C—C2C—C14C119.5 (9)C14A—C13A—H13A119.9
C3C—C2C—C1C119.2 (9)C12B—C13B—C14B120.6 (8)
C14C—C2C—C1C121.3 (8)C12B—C13B—H13B119.7
C14D—C2D—C3D121.1 (8)C14B—C13B—H13B119.7
C14D—C2D—C1D120.7 (8)C14C—C13C—C12C120.7 (8)
C3D—C2D—C1D118.1 (8)C14C—C13C—H13C119.6
C14E—C2E—C3E120.3 (8)C12C—C13C—H13C119.6
C14E—C2E—C1E121.2 (8)C12D—C13D—C14D120.0 (8)
C3E—C2E—C1E118.5 (9)C12D—C13D—H13D120.0
C14F—C2F—C3F120.4 (8)C14D—C13D—H13D120.0
C14F—C2F—C1F121.3 (9)C12E—C13E—C14E121.1 (8)
C3F—C2F—C1F118.3 (9)C12E—C13E—H13E119.4
C14G—C2G—C3G119.7 (8)C14E—C13E—H13E119.4
C14G—C2G—C1G121.3 (8)C12F—C13F—C14F120.0 (8)
C3G—C2G—C1G119.0 (8)C12F—C13F—H13F120.0
C14H—C2H—C3H119.9 (8)C14F—C13F—H13F120.0
C14H—C2H—C1H121.3 (8)C12G—C13G—C14G120.2 (8)
C3H—C2H—C1H118.9 (8)C12G—C13G—H13G119.9
C4A—C3A—C2A120.3 (8)C14G—C13G—H13G119.9
C4A—C3A—H3A119.8C12H—C13H—C14H120.2 (8)
C2A—C3A—H3A119.8C12H—C13H—H13H119.9
C4B—C3B—C2B118.5 (8)C14H—C13H—H13H119.9
C4B—C3B—H3B120.7C2A—C14A—C13A119.3 (8)
C2B—C3B—H3B120.7C2A—C14A—C15A118.4 (7)
C4C—C3C—C2C121.2 (9)C13A—C14A—C15A122.2 (7)
C4C—C3C—H3C119.4C2B—C14B—C13B118.6 (8)
C2C—C3C—H3C119.4C2B—C14B—C15B118.0 (8)
C4D—C3D—C2D118.9 (8)C13B—C14B—C15B123.4 (8)
C4D—C3D—H3D120.5C2C—C14C—C13C119.0 (8)
C2D—C3D—H3D120.5C2C—C14C—C15C117.9 (8)
C4E—C3E—C2E120.2 (8)C13C—C14C—C15C123.0 (8)
C4E—C3E—H3E119.9C2D—C14D—C13D118.9 (8)
C2E—C3E—H3E119.9C2D—C14D—C15D118.4 (7)
C4F—C3F—C2F120.4 (8)C13D—C14D—C15D122.7 (7)
C4F—C3F—H3F119.8C2E—C14E—C13E118.8 (8)
C2F—C3F—H3F119.8C2E—C14E—C15E117.4 (8)
C4G—C3G—C2G120.1 (8)C13E—C14E—C15E123.8 (8)
C4G—C3G—H3G119.9C2F—C14F—C13F118.8 (8)
C2G—C3G—H3G119.9C2F—C14F—C15F118.5 (8)
C4H—C3H—C2H120.2 (8)C13F—C14F—C15F122.7 (8)
C4H—C3H—H3H119.9C2G—C14G—C13G119.6 (8)
C2H—C3H—H3H119.9C2G—C14G—C15G117.4 (8)
C3A—C4A—C12A121.0 (8)C13G—C14G—C15G122.9 (8)
C3A—C4A—C5A121.2 (8)C2H—C14H—C13H119.2 (8)
C12A—C4A—C5A117.8 (8)C2H—C14H—C15H118.2 (8)
C12B—C4B—C3B121.7 (8)C13H—C14H—C15H122.5 (8)
C12B—C4B—C5B118.1 (8)C16A—C15A—C20A115.3 (8)
C3B—C4B—C5B120.1 (8)C16A—C15A—C14A125.7 (8)
C3C—C4C—C12C120.6 (8)C20A—C15A—C14A119.0 (8)
C3C—C4C—C5C122.4 (9)C20B—C15B—C16B116.6 (8)
C12C—C4C—C5C117.0 (9)C20B—C15B—C14B118.9 (8)
C3D—C4D—C12D121.3 (8)C16B—C15B—C14B124.5 (8)
C3D—C4D—C5D121.8 (8)C20C—C15C—C16C116.8 (8)
C12D—C4D—C5D116.9 (8)C20C—C15C—C14C118.3 (8)
C3E—C4E—C12E120.2 (8)C16C—C15C—C14C124.9 (8)
C3E—C4E—C5E121.0 (8)C16D—C15D—C20D116.0 (8)
C12E—C4E—C5E118.7 (8)C16D—C15D—C14D125.4 (8)
C3F—C4F—C12F120.6 (8)C20D—C15D—C14D118.6 (8)
C3F—C4F—C5F121.9 (8)C20E—C15E—C16E116.3 (8)
C12F—C4F—C5F117.5 (8)C20E—C15E—C14E119.5 (8)
C3G—C4G—C12G120.8 (8)C16E—C15E—C14E124.1 (8)
C3G—C4G—C5G121.2 (9)C20F—C15F—C16F116.0 (8)
C12G—C4G—C5G118.0 (8)C20F—C15F—C14F119.0 (8)
C3H—C4H—C12H121.6 (8)C16F—C15F—C14F125.0 (8)
C3H—C4H—C5H121.4 (8)C20G—C15G—C16G116.1 (8)
C12H—C4H—C5H117.0 (8)C20G—C15G—C14G119.0 (8)
O3A—C5A—C4A112.2 (7)C16G—C15G—C14G124.9 (8)
O3A—C5A—H5A109.2C16H—C15H—C20H115.8 (8)
C4A—C5A—H5A109.2C16H—C15H—C14H125.4 (8)
O3A—C5A—H5B109.2C20H—C15H—C14H118.8 (8)
C4A—C5A—H5B109.2C17A—C16A—C15A121.7 (9)
H5A—C5A—H5B107.9C17A—C16A—H16A119.2
O3B—C5B—C4B112.2 (8)C15A—C16A—H16A119.2
O3B—C5B—H5C109.2C17B—C16B—C15B121.4 (9)
C4B—C5B—H5C109.2C17B—C16B—H16B119.3
O3B—C5B—H5D109.2C15B—C16B—H16B119.3
C4B—C5B—H5D109.2C17C—C16C—C15C121.7 (9)
H5C—C5B—H5D107.9C17C—C16C—H16C119.2
O3C—C5C—C4C113.6 (8)C15C—C16C—H16C119.2
O3C—C5C—H5E108.8C15D—C16D—C17D121.8 (9)
C4C—C5C—H5E108.8C15D—C16D—H16D119.1
O3C—C5C—H5F108.8C17D—C16D—H16D119.1
C4C—C5C—H5F108.8C17E—C16E—C15E120.9 (9)
H5E—C5C—H5F107.7C17E—C16E—H16E119.6
O3D—C5D—C4D113.2 (8)C15E—C16E—H16E119.6
O3D—C5D—H5G108.9C17F—C16F—C15F122.0 (9)
C4D—C5D—H5G108.9C17F—C16F—H16F119.0
O3D—C5D—H5H108.9C15F—C16F—H16F119.0
C4D—C5D—H5H108.9C17G—C16G—C15G122.5 (9)
H5G—C5D—H5H107.7C17G—C16G—H16G118.7
O3E—C5E—C4E112.7 (8)C15G—C16G—H16G118.7
O3E—C5E—H5I109.0C15H—C16H—C17H121.1 (9)
C4E—C5E—H5I109.0C15H—C16H—H16H119.5
O3E—C5E—H5J109.0C17H—C16H—H16H119.5
C4E—C5E—H5J109.0C18A—C17A—C16A121.7 (9)
H5I—C5E—H5J107.8C18A—C17A—H17A119.1
O3F—C5F—C4F112.6 (8)C16A—C17A—H17A119.1
O3F—C5F—H5K109.1C16B—C17B—C18B121.8 (10)
C4F—C5F—H5K109.1C16B—C17B—H17B119.1
O3F—C5F—H5L109.1C18B—C17B—H17B119.1
C4F—C5F—H5L109.1C16C—C17C—C18C121.0 (9)
H5K—C5F—H5L107.8C16C—C17C—H17C119.5
O3G—C5G—C4G112.5 (8)C18C—C17C—H17C119.5
O3G—C5G—H5M109.1C16D—C17D—C18D120.7 (9)
C4G—C5G—H5M109.1C16D—C17D—H17D119.6
O3G—C5G—H5N109.1C18D—C17D—H17D119.6
C4G—C5G—H5N109.1C18E—C17E—C16E122.1 (9)
H5M—C5G—H5N107.8C18E—C17E—H17E118.9
O3H—C5H—C4H112.7 (8)C16E—C17E—H17E118.9
O3H—C5H—H5O109.0C16F—C17F—C18F120.4 (9)
C4H—C5H—H5O109.0C16F—C17F—H17F119.8
O3H—C5H—H5P109.0C18F—C17F—H17F119.8
C4H—C5H—H5P109.0C16G—C17G—C18G120.0 (9)
H5O—C5H—H5P107.8C16G—C17G—H17G120.0
O3A—C6A—C7A117.9 (9)C18G—C17G—H17G120.0
O3A—C6A—C11A120.7 (8)C18H—C17H—C16H121.6 (9)
C7A—C6A—C11A121.3 (10)C18H—C17H—H17H119.2
O3B—C6B—C7B118.6 (8)C16H—C17H—H17H119.2
O3B—C6B—C11B121.1 (8)C17A—C18A—C19A117.8 (9)
C7B—C6B—C11B120.2 (10)C17A—C18A—C21A122.1 (10)
O3C—C6C—C11C120.9 (8)C19A—C18A—C21A120.1 (10)
O3C—C6C—C7C117.7 (8)C17B—C18B—C19B117.5 (9)
C11C—C6C—C7C121.3 (9)C17B—C18B—C21B123.2 (10)
O3D—C6D—C7D118.1 (8)C19B—C18B—C21B119.3 (9)
O3D—C6D—C11D120.2 (7)C17C—C18C—C19C118.3 (8)
C7D—C6D—C11D121.5 (9)C17C—C18C—C21C121.1 (10)
O3E—C6E—C7E117.8 (9)C19C—C18C—C21C120.5 (10)
O3E—C6E—C11E122.1 (9)C19D—C18D—C17D117.7 (9)
C7E—C6E—C11E120.1 (10)C19D—C18D—C21D121.1 (9)
O3F—C6F—C7F117.9 (9)C17D—C18D—C21D121.0 (10)
O3F—C6F—C11F120.5 (8)C17E—C18E—C19E118.1 (9)
C7F—C6F—C11F121.3 (9)C17E—C18E—C21E122.8 (10)
O3G—C6G—C11G120.9 (8)C19E—C18E—C21E119.1 (9)
O3G—C6G—C7G117.9 (9)C19F—C18F—C17F117.5 (9)
C11G—C6G—C7G121.1 (10)C19F—C18F—C21F122.2 (10)
O3H—C6H—C7H118.4 (8)C17F—C18F—C21F120.3 (10)
O3H—C6H—C11H120.3 (8)C19G—C18G—C17G118.4 (9)
C7H—C6H—C11H121.2 (9)C19G—C18G—C21G120.1 (9)
C8A—C7A—C6A120.0 (11)C17G—C18G—C21G121.4 (10)
C8A—C7A—H7A120.0C19H—C18H—C17H117.8 (8)
C6A—C7A—H7A120.0C19H—C18H—C21H121.6 (9)
C8B—C7B—C6B120.5 (10)C17H—C18H—C21H120.6 (9)
C8B—C7B—H7B119.7C20A—C19A—C18A120.3 (9)
C6B—C7B—H7B119.7C20A—C19A—H19A119.8
C8C—C7C—C6C120.3 (9)C18A—C19A—H19A119.8
C8C—C7C—H7C119.8C18B—C19B—C20B120.1 (9)
C6C—C7C—H7C119.8C18B—C19B—H19B119.9
C8D—C7D—C6D119.6 (10)C20B—C19B—H19B119.9
C8D—C7D—H7D120.2C20C—C19C—C18C120.0 (9)
C6D—C7D—H7D120.2C20C—C19C—H19C120.0
C8E—C7E—C6E119.6 (10)C18C—C19C—H19C120.0
C8E—C7E—H7E120.2C18D—C19D—C20D120.8 (9)
C6E—C7E—H7E120.2C18D—C19D—H19D119.6
C8F—C7F—C6F120.5 (10)C20D—C19D—H19D119.6
C8F—C7F—H7F119.8C20E—C19E—C18E119.8 (9)
C6F—C7F—H7F119.8C20E—C19E—H19E120.1
C8G—C7G—C6G119.3 (10)C18E—C19E—H19E120.1
C8G—C7G—H7G120.3C20F—C19F—C18F121.9 (9)
C6G—C7G—H7G120.3C20F—C19F—H19F119.1
C8H—C7H—C6H121.1 (10)C18F—C19F—H19F119.1
C8H—C7H—H7H119.5C18G—C19G—C20G120.8 (9)
C6H—C7H—H7H119.5C18G—C19G—H19G119.6
C7A—C8A—C9A120.6 (10)C20G—C19G—H19G119.6
C7A—C8A—H8A119.7C18H—C19H—C20H121.1 (9)
C9A—C8A—H8A119.7C18H—C19H—H19H119.5
C7B—C8B—C9B120.7 (9)C20H—C19H—H19H119.5
C7B—C8B—H8B119.6C19A—C20A—O1A115.6 (8)
C9B—C8B—H8B119.6C19A—C20A—C15A123.1 (9)
C7C—C8C—C9C119.7 (10)O1A—C20A—C15A121.3 (8)
C7C—C8C—H8C120.1O1B—C20B—C15B122.2 (9)
C9C—C8C—H8C120.2O1B—C20B—C19B115.3 (8)
C7D—C8D—C9D121.2 (10)C15B—C20B—C19B122.6 (9)
C7D—C8D—H8D119.4O1C—C20C—C19C115.3 (9)
C9D—C8D—H8D119.4O1C—C20C—C15C122.5 (8)
C7E—C8E—C9E121.2 (10)C19C—C20C—C15C122.2 (9)
C7E—C8E—H8E119.4C19D—C20D—O1D115.7 (8)
C9E—C8E—H8E119.4C19D—C20D—C15D122.9 (9)
C7F—C8F—C9F120.3 (10)O1D—C20D—C15D121.4 (8)
C7F—C8F—H8F119.8C15E—C20E—C19E122.8 (9)
C9F—C8F—H8F119.8C15E—C20E—O1E121.6 (8)
C7G—C8G—C9G121.6 (10)C19E—C20E—O1E115.6 (8)
C7G—C8G—H8G119.2C19F—C20F—O1F116.0 (8)
C9G—C8G—H8G119.2C19F—C20F—C15F122.3 (9)
C7H—C8H—C9H119.8 (10)O1F—C20F—C15F121.6 (8)
C7H—C8H—H8H120.1O1G—C20G—C19G115.9 (8)
C9H—C8H—H8H120.1O1G—C20G—C15G122.1 (8)
C8A—C9A—C10A120.1 (10)C19G—C20G—C15G122.1 (9)
C8A—C9A—H9A119.9C19H—C20H—O1H115.8 (8)
C10A—C9A—H9A119.9C19H—C20H—C15H122.7 (9)
C8B—C9B—C10B119.7 (10)O1H—C20H—C15H121.5 (8)
C8B—C9B—H9B120.2C18A—C21A—H21A109.5
C10B—C9B—H9B120.2C18A—C21A—H21B109.5
C8C—C9C—C10C119.3 (10)H21A—C21A—H21B109.5
C8C—C9C—H9C120.3C18A—C21A—H21C109.5
C10C—C9C—H9C120.3H21A—C21A—H21C109.5
C8D—C9D—C10D119.2 (10)H21B—C21A—H21C109.5
C8D—C9D—H9D120.4C18B—C21B—H21D109.5
C10D—C9D—H9D120.4C18B—C21B—H21E109.5
C8E—C9E—C10E120.1 (10)H21D—C21B—H21E109.5
C8E—C9E—H9E120.0C18B—C21B—H21F109.5
C10E—C9E—H9E120.0H21D—C21B—H21F109.5
C8F—C9F—C10F120.1 (10)H21E—C21B—H21F109.5
C8F—C9F—H9F119.9C18C—C21C—H21G109.5
C10F—C9F—H9F119.9C18C—C21C—H21H109.5
C8G—C9G—C10G119.1 (10)H21G—C21C—H21H109.5
C8G—C9G—H9G120.5C18C—C21C—H21I109.5
C10G—C9G—H9G120.4H21G—C21C—H21I109.5
C8H—C9H—C10H119.3 (10)H21H—C21C—H21I109.5
C8H—C9H—H9H120.3C18D—C21D—H21J109.5
C10H—C9H—H9H120.3C18D—C21D—H21K109.5
C11A—C10A—C9A120.6 (10)H21J—C21D—H21K109.5
C11A—C10A—H10A119.7C18D—C21D—H21L109.5
C9A—C10A—H10A119.7H21J—C21D—H21L109.5
C9B—C10B—C11B121.5 (9)H21K—C21D—H21L109.5
C9B—C10B—H10B119.2C18E—C21E—H21M109.5
C11B—C10B—H10B119.2C18E—C21E—H21N109.5
C11C—C10C—C9C122.2 (9)H21M—C21E—H21N109.5
C11C—C10C—H10C118.9C18E—C21E—H21O109.5
C9C—C10C—H10C118.9H21M—C21E—H21O109.5
C11D—C10D—C9D119.8 (9)H21N—C21E—H21O109.5
C11D—C10D—H10D120.1C18F—C21F—H21P109.5
C9D—C10D—H10D120.1C18F—C21F—H21Q109.5
C11E—C10E—C9E120.1 (10)H21P—C21F—H21Q109.5
C11E—C10E—H10E119.9C18F—C21F—H21R109.5
C9E—C10E—H10E119.9H21P—C21F—H21R109.5
C11F—C10F—C9F120.1 (10)H21Q—C21F—H21R109.5
C11F—C10F—H10F119.9C18G—C21G—H21S109.5
C9F—C10F—H10F119.9C18G—C21G—H21T109.5
C9G—C10G—C11G121.3 (9)H21S—C21G—H21T109.5
C9G—C10G—H10G119.3C18G—C21G—H21U109.5
C11G—C10G—H10G119.3H21S—C21G—H21U109.5
C11H—C10H—C9H121.6 (9)H21T—C21G—H21U109.5
C11H—C10H—H10H119.2C18H—C21H—H21V109.5
C9H—C10H—H10H119.2C18H—C21H—H21W109.5
C10A—C11A—C6A117.3 (9)H21V—C21H—H21W109.5
C10A—C11A—C12A124.8 (8)C18H—C21H—H21X109.5
C6A—C11A—C12A118.0 (8)H21V—C21H—H21X109.5
C10B—C11B—C6B117.3 (8)H21W—C21H—H21X109.5
C10B—C11B—C12B125.4 (8)C1A—O1A—C20A122.1 (7)
C6B—C11B—C12B117.3 (8)C1B—O1B—C20B121.7 (7)
C10C—C11C—C6C117.0 (9)C1C—O1C—C20C121.5 (7)
C10C—C11C—C12C125.1 (8)C1D—O1D—C20D122.4 (7)
C6C—C11C—C12C117.9 (8)C1E—O1E—C20E121.3 (7)
C6D—C11D—C10D118.4 (8)C1F—O1F—C20F122.5 (7)
C6D—C11D—C12D119.0 (8)C1G—O1G—C20G121.0 (7)
C10D—C11D—C12D122.5 (8)C1H—O1H—C20H122.0 (7)
C10E—C11E—C6E118.8 (9)C6A—O3A—C5A113.7 (7)
C10E—C11E—C12E124.0 (8)C6B—O3B—C5B114.0 (7)
C6E—C11E—C12E117.2 (8)C6C—O3C—C5C113.2 (7)
C10F—C11F—C6F117.5 (8)C6D—O3D—C5D113.6 (7)
C10F—C11F—C12F124.1 (8)C6E—O3E—C5E114.2 (7)
C6F—C11F—C12F118.5 (8)C6F—O3F—C5F113.6 (7)
C6G—C11G—C10G117.5 (8)C6G—O3G—C5G114.1 (7)
C6G—C11G—C12G118.6 (8)C6H—O3H—C5H113.6 (7)
O2A—C1A—C2A—C14A179.6 (9)C4G—C12G—C13G—C14G0.9 (12)
O1A—C1A—C2A—C14A1.7 (13)C11G—C12G—C13G—C14G180.0 (7)
O2A—C1A—C2A—C3A0.0 (15)C4H—C12H—C13H—C14H0.2 (12)
O1A—C1A—C2A—C3A178.6 (8)C11H—C12H—C13H—C14H179.5 (8)
O2B—C1B—C2B—C14B179.7 (9)C3A—C2A—C14A—C13A2.1 (12)
O1B—C1B—C2B—C14B0.2 (13)C1A—C2A—C14A—C13A177.5 (8)
O2B—C1B—C2B—C3B0.8 (14)C3A—C2A—C14A—C15A179.0 (8)
O1B—C1B—C2B—C3B179.7 (8)C1A—C2A—C14A—C15A1.3 (12)
O2C—C1C—C2C—C3C0.6 (15)C12A—C13A—C14A—C2A1.0 (12)
O1C—C1C—C2C—C3C179.9 (8)C12A—C13A—C14A—C15A179.8 (7)
O2C—C1C—C2C—C14C179.6 (9)C3B—C2B—C14B—C13B1.9 (12)
O1C—C1C—C2C—C14C1.1 (13)C1B—C2B—C14B—C13B178.6 (8)
O2D—C1D—C2D—C14D180.0 (9)C3B—C2B—C14B—C15B179.1 (8)
O1D—C1D—C2D—C14D0.4 (13)C1B—C2B—C14B—C15B0.4 (12)
O2D—C1D—C2D—C3D0.4 (15)C12B—C13B—C14B—C2B0.4 (12)
O1D—C1D—C2D—C3D179.2 (8)C12B—C13B—C14B—C15B179.4 (7)
O2E—C1E—C2E—C14E179.2 (9)C3C—C2C—C14C—C13C1.3 (13)
O1E—C1E—C2E—C14E1.3 (13)C1C—C2C—C14C—C13C177.6 (8)
O2E—C1E—C2E—C3E0.9 (14)C3C—C2C—C14C—C15C179.7 (8)
O1E—C1E—C2E—C3E179.5 (8)C1C—C2C—C14C—C15C1.3 (12)
O2F—C1F—C2F—C14F178.2 (9)C12C—C13C—C14C—C2C0.3 (12)
O1F—C1F—C2F—C14F0.2 (13)C12C—C13C—C14C—C15C178.7 (7)
O2F—C1F—C2F—C3F2.6 (15)C3D—C2D—C14D—C13D3.2 (12)
O1F—C1F—C2F—C3F179.0 (8)C1D—C2D—C14D—C13D177.2 (8)
O2G—C1G—C2G—C14G179.5 (9)C3D—C2D—C14D—C15D179.7 (8)
O1G—C1G—C2G—C14G1.6 (13)C1D—C2D—C14D—C15D0.1 (12)
O2G—C1G—C2G—C3G2.1 (14)C12D—C13D—C14D—C2D2.7 (12)
O1G—C1G—C2G—C3G180.0 (8)C12D—C13D—C14D—C15D179.7 (7)
O2H—C1H—C2H—C14H180.0 (9)C3E—C2E—C14E—C13E0.9 (12)
O1H—C1H—C2H—C14H1.4 (13)C1E—C2E—C14E—C13E177.3 (8)
O2H—C1H—C2H—C3H0.6 (15)C3E—C2E—C14E—C15E179.7 (7)
O1H—C1H—C2H—C3H179.2 (8)C1E—C2E—C14E—C15E1.5 (12)
C14A—C2A—C3A—C4A1.9 (13)C12E—C13E—C14E—C2E0.5 (12)
C1A—C2A—C3A—C4A177.7 (8)C12E—C13E—C14E—C15E179.2 (7)
C14B—C2B—C3B—C4B2.6 (13)C3F—C2F—C14F—C13F2.6 (12)
C1B—C2B—C3B—C4B177.9 (8)C1F—C2F—C14F—C13F178.2 (8)
C14C—C2C—C3C—C4C1.3 (14)C3F—C2F—C14F—C15F179.1 (8)
C1C—C2C—C3C—C4C177.8 (8)C1F—C2F—C14F—C15F0.1 (12)
C14D—C2D—C3D—C4D2.1 (13)C12F—C13F—C14F—C2F1.6 (12)
C1D—C2D—C3D—C4D178.2 (8)C12F—C13F—C14F—C15F179.8 (8)
C14E—C2E—C3E—C4E1.0 (13)C3G—C2G—C14G—C13G3.2 (12)
C1E—C2E—C3E—C4E177.2 (8)C1G—C2G—C14G—C13G178.4 (8)
C14F—C2F—C3F—C4F2.7 (13)C3G—C2G—C14G—C15G179.2 (7)
C1F—C2F—C3F—C4F178.1 (8)C1G—C2G—C14G—C15G0.8 (12)
C14G—C2G—C3G—C4G3.3 (13)C12G—C13G—C14G—C2G1.1 (12)
C1G—C2G—C3G—C4G178.2 (8)C12G—C13G—C14G—C15G178.5 (7)
C14H—C2H—C3H—C4H2.1 (13)C3H—C2H—C14H—C13H2.0 (12)
C1H—C2H—C3H—C4H177.4 (8)C1H—C2H—C14H—C13H177.4 (8)
C2A—C3A—C4A—C12A0.4 (14)C3H—C2H—C14H—C15H179.6 (8)
C2A—C3A—C4A—C5A178.1 (8)C1H—C2H—C14H—C15H1.0 (12)
C2B—C3B—C4B—C12B1.8 (13)C12H—C13H—C14H—C2H1.1 (12)
C2B—C3B—C4B—C5B177.5 (8)C12H—C13H—C14H—C15H179.4 (7)
C2C—C3C—C4C—C12C0.5 (13)C2A—C14A—C15A—C16A177.6 (8)
C2C—C3C—C4C—C5C177.4 (9)C13A—C14A—C15A—C16A3.6 (13)
C2D—C3D—C4D—C12D0.6 (13)C2A—C14A—C15A—C20A0.6 (12)
C2D—C3D—C4D—C5D178.0 (8)C13A—C14A—C15A—C20A178.2 (7)
C2E—C3E—C4E—C12E0.6 (13)C2B—C14B—C15B—C20B1.0 (12)
C2E—C3E—C4E—C5E178.7 (8)C13B—C14B—C15B—C20B177.9 (8)
C2F—C3F—C4F—C12F1.7 (13)C2B—C14B—C15B—C16B178.1 (8)
C2F—C3F—C4F—C5F178.8 (8)C13B—C14B—C15B—C16B3.0 (13)
C2G—C3G—C4G—C12G1.3 (13)C2C—C14C—C15C—C20C1.1 (11)
C2G—C3G—C4G—C5G176.7 (8)C13C—C14C—C15C—C20C177.8 (8)
C2H—C3H—C4H—C12H1.2 (14)C2C—C14C—C15C—C16C177.9 (8)
C2H—C3H—C4H—C5H178.7 (8)C13C—C14C—C15C—C16C3.2 (13)
C3A—C4A—C5A—O3A147.0 (9)C2D—C14D—C15D—C16D178.0 (8)
C12A—C4A—C5A—O3A34.4 (11)C13D—C14D—C15D—C16D5.0 (13)
C12B—C4B—C5B—O3B33.2 (11)C2D—C14D—C15D—C20D0.5 (12)
C3B—C4B—C5B—O3B147.5 (8)C13D—C14D—C15D—C20D177.5 (8)
C3C—C4C—C5C—O3C147.5 (9)C2E—C14E—C15E—C20E0.4 (11)
C12C—C4C—C5C—O3C35.5 (12)C13E—C14E—C15E—C20E178.3 (8)
C3D—C4D—C5D—O3D147.2 (9)C2E—C14E—C15E—C16E177.4 (8)
C12D—C4D—C5D—O3D34.1 (12)C13E—C14E—C15E—C16E3.9 (13)
C3E—C4E—C5E—O3E147.7 (8)C2F—C14F—C15F—C20F0.2 (12)
C12E—C4E—C5E—O3E32.9 (12)C13F—C14F—C15F—C20F178.1 (8)
C3F—C4F—C5F—O3F146.9 (9)C2F—C14F—C15F—C16F177.7 (8)
C12F—C4F—C5F—O3F32.7 (12)C13F—C14F—C15F—C16F4.0 (13)
C3G—C4G—C5G—O3G147.4 (8)C2G—C14G—C15G—C20G0.2 (11)
C12G—C4G—C5G—O3G34.6 (12)C13G—C14G—C15G—C20G177.7 (7)
C3H—C4H—C5H—O3H147.1 (9)C2G—C14G—C15G—C16G178.2 (8)
C12H—C4H—C5H—O3H32.9 (12)C13G—C14G—C15G—C16G4.3 (13)
O3A—C6A—C7A—C8A179.7 (9)C2H—C14H—C15H—C16H178.4 (8)
C11A—C6A—C7A—C8A3.8 (16)C13H—C14H—C15H—C16H3.2 (14)
O3B—C6B—C7B—C8B179.0 (9)C2H—C14H—C15H—C20H0.1 (12)
C11B—C6B—C7B—C8B1.5 (15)C13H—C14H—C15H—C20H178.4 (8)
O3C—C6C—C7C—C8C178.6 (9)C20A—C15A—C16A—C17A1.1 (13)
C11C—C6C—C7C—C8C1.8 (15)C14A—C15A—C16A—C17A179.2 (8)
O3D—C6D—C7D—C8D177.5 (9)C20B—C15B—C16B—C17B0.1 (13)
C11D—C6D—C7D—C8D0.7 (15)C14B—C15B—C16B—C17B179.0 (8)
O3E—C6E—C7E—C8E179.9 (10)C20C—C15C—C16C—C17C0.0 (13)
C11E—C6E—C7E—C8E2.7 (15)C14C—C15C—C16C—C17C179.0 (8)
O3F—C6F—C7F—C8F177.3 (9)C20D—C15D—C16D—C17D0.9 (13)
C11F—C6F—C7F—C8F3.6 (16)C14D—C15D—C16D—C17D178.5 (8)
O3G—C6G—C7G—C8G179.9 (10)C20E—C15E—C16E—C17E0.9 (12)
C11G—C6G—C7G—C8G3.2 (16)C14E—C15E—C16E—C17E178.7 (8)
O3H—C6H—C7H—C8H176.8 (10)C20F—C15F—C16F—C17F1.0 (13)
C11H—C6H—C7H—C8H1.5 (16)C14F—C15F—C16F—C17F178.9 (9)
C6A—C7A—C8A—C9A1.9 (17)C20G—C15G—C16G—C17G0.9 (13)
C6B—C7B—C8B—C9B0.2 (17)C14G—C15G—C16G—C17G178.9 (8)
C6C—C7C—C8C—C9C1.5 (16)C20H—C15H—C16H—C17H1.0 (13)
C6D—C7D—C8D—C9D1.4 (16)C14H—C15H—C16H—C17H179.4 (8)
C6E—C7E—C8E—C9E0.1 (17)C15A—C16A—C17A—C18A0.2 (15)
C6F—C7F—C8F—C9F0.4 (17)C15B—C16B—C17B—C18B1.9 (15)
C6G—C7G—C8G—C9G1.0 (17)C15C—C16C—C17C—C18C1.8 (14)
C6H—C7H—C8H—C9H0.9 (17)C15D—C16D—C17D—C18D1.1 (15)
C7A—C8A—C9A—C10A0.6 (16)C15E—C16E—C17E—C18E1.4 (15)
C7B—C8B—C9B—C10B1.9 (16)C15F—C16F—C17F—C18F0.1 (15)
C7C—C8C—C9C—C10C3.3 (16)C15G—C16G—C17G—C18G1.1 (14)
C7D—C8D—C9D—C10D1.3 (16)C15H—C16H—C17H—C18H0.1 (15)
C7E—C8E—C9E—C10E1.7 (17)C16A—C17A—C18A—C19A1.0 (15)
C7F—C8F—C9F—C10F1.2 (16)C16A—C17A—C18A—C21A179.1 (9)
C7G—C8G—C9G—C10G1.6 (17)C16B—C17B—C18B—C19B2.0 (15)
C7H—C8H—C9H—C10H2.0 (17)C16B—C17B—C18B—C21B179.1 (9)
C8A—C9A—C10A—C11A1.3 (15)C16C—C17C—C18C—C19C1.9 (13)
C8B—C9B—C10B—C11B1.9 (15)C16C—C17C—C18C—C21C179.7 (8)
C8C—C9C—C10C—C11C1.9 (15)C16D—C17D—C18D—C19D2.5 (14)
C8D—C9D—C10D—C11D1.0 (14)C16D—C17D—C18D—C21D178.2 (9)
C8E—C9E—C10E—C11E0.6 (15)C16E—C17E—C18E—C19E2.1 (14)
C8F—C9F—C10F—C11F0.5 (15)C16E—C17E—C18E—C21E179.4 (9)
C8G—C9G—C10G—C11G1.9 (15)C16F—C17F—C18F—C19F0.5 (14)
C8H—C9H—C10H—C11H0.7 (15)C16F—C17F—C18F—C21F178.7 (9)
C9A—C10A—C11A—C6A0.6 (13)C16G—C17G—C18G—C19G2.5 (14)
C9A—C10A—C11A—C12A178.6 (9)C16G—C17G—C18G—C21G178.8 (8)
O3A—C6A—C11A—C10A178.9 (8)C16H—C17H—C18H—C19H0.4 (14)
C7A—C6A—C11A—C10A3.1 (14)C16H—C17H—C18H—C21H178.4 (9)
O3A—C6A—C11A—C12A0.3 (13)C17A—C18A—C19A—C20A0.5 (14)
C7A—C6A—C11A—C12A176.1 (9)C21A—C18A—C19A—C20A178.7 (9)
C9B—C10B—C11B—C6B0.2 (13)C17B—C18B—C19B—C20B0.3 (14)
C9B—C10B—C11B—C12B178.2 (9)C21B—C18B—C19B—C20B177.6 (9)
O3B—C6B—C11B—C10B178.9 (8)C17C—C18C—C19C—C20C0.1 (13)
C7B—C6B—C11B—C10B1.4 (13)C21C—C18C—C19C—C20C178.0 (8)
O3B—C6B—C11B—C12B0.7 (12)C17D—C18D—C19D—C20D1.8 (14)
C7B—C6B—C11B—C12B176.7 (8)C21D—C18D—C19D—C20D177.5 (9)
C9C—C10C—C11C—C6C1.3 (13)C17E—C18E—C19E—C20E0.5 (13)
C9C—C10C—C11C—C12C179.7 (9)C21E—C18E—C19E—C20E179.1 (9)
O3C—C6C—C11C—C10C179.8 (8)C17F—C18F—C19F—C20F0.3 (14)
C7C—C6C—C11C—C10C3.1 (13)C21F—C18F—C19F—C20F178.4 (9)
O3C—C6C—C11C—C12C1.1 (12)C17G—C18G—C19G—C20G1.9 (14)
C7C—C6C—C11C—C12C177.8 (8)C21G—C18G—C19G—C20G178.2 (8)
O3D—C6D—C11D—C10D179.6 (8)C17H—C18H—C19H—C20H0.0 (14)
C7D—C6D—C11D—C10D2.9 (13)C21H—C18H—C19H—C20H178.0 (9)
O3D—C6D—C11D—C12D0.9 (12)C18A—C19A—C20A—O1A179.0 (8)
C7D—C6D—C11D—C12D177.6 (8)C18A—C19A—C20A—C15A0.8 (14)
C9D—C10D—C11D—C6D3.0 (13)C16A—C15A—C20A—C19A1.5 (13)
C9D—C10D—C11D—C12D177.5 (9)C14A—C15A—C20A—C19A179.8 (8)
C9E—C10E—C11E—C6E2.1 (13)C16A—C15A—C20A—O1A178.2 (8)
C9E—C10E—C11E—C12E178.2 (9)C14A—C15A—C20A—O1A0.1 (12)
O3E—C6E—C11E—C10E179.2 (8)C16B—C15B—C20B—O1B178.1 (8)
C7E—C6E—C11E—C10E3.7 (13)C14B—C15B—C20B—O1B1.0 (12)
O3E—C6E—C11E—C12E0.6 (13)C16B—C15B—C20B—C19B1.6 (13)
C7E—C6E—C11E—C12E176.5 (8)C14B—C15B—C20B—C19B179.2 (8)
C9F—C10F—C11F—C6F3.5 (13)C18B—C19B—C20B—O1B178.2 (8)
C9F—C10F—C11F—C12F178.0 (9)C18B—C19B—C20B—C15B1.5 (14)
O3F—C6F—C11F—C10F178.6 (8)C18C—C19C—C20C—O1C178.4 (8)
C7F—C6F—C11F—C10F5.0 (13)C18C—C19C—C20C—C15C1.8 (13)
O3F—C6F—C11F—C12F2.7 (12)C16C—C15C—C20C—O1C178.4 (8)
C7F—C6F—C11F—C12F176.3 (9)C14C—C15C—C20C—O1C0.7 (12)
O3G—C6G—C11G—C10G179.5 (8)C16C—C15C—C20C—C19C1.8 (13)
C7G—C6G—C11G—C10G2.8 (14)C14C—C15C—C20C—C19C179.1 (8)
O3G—C6G—C11G—C12G0.4 (13)C18D—C19D—C20D—O1D179.5 (8)
C7G—C6G—C11G—C12G176.4 (9)C18D—C19D—C20D—C15D0.3 (14)
C9G—C10G—C11G—C6G0.2 (13)C16D—C15D—C20D—C19D1.7 (13)
C9G—C10G—C11G—C12G178.9 (8)C14D—C15D—C20D—C19D179.4 (8)
C9H—C10H—C11H—C6H1.6 (13)C16D—C15D—C20D—O1D178.2 (8)
C9H—C10H—C11H—C12H177.9 (9)C14D—C15D—C20D—O1D0.4 (13)
O3H—C6H—C11H—C10H178.0 (8)C16E—C15E—C20E—C19E2.5 (12)
C7H—C6H—C11H—C10H2.7 (13)C14E—C15E—C20E—C19E179.5 (8)
O3H—C6H—C11H—C12H1.5 (13)C16E—C15E—C20E—O1E178.9 (8)
C7H—C6H—C11H—C12H176.8 (9)C14E—C15E—C20E—O1E0.9 (12)
C3A—C4A—C12A—C13A0.7 (13)C18E—C19E—C20E—C15E1.9 (13)
C5A—C4A—C12A—C13A179.3 (8)C18E—C19E—C20E—O1E179.4 (8)
C3A—C4A—C12A—C11A179.5 (8)C18F—C19F—C20F—O1F178.5 (8)
C5A—C4A—C12A—C11A0.9 (12)C18F—C19F—C20F—C15F0.6 (14)
C10A—C11A—C12A—C4A163.7 (8)C16F—C15F—C20F—C19F1.2 (13)
C6A—C11A—C12A—C4A17.1 (12)C14F—C15F—C20F—C19F179.3 (8)
C10A—C11A—C12A—C13A16.5 (13)C16F—C15F—C20F—O1F177.8 (8)
C6A—C11A—C12A—C13A162.7 (8)C14F—C15F—C20F—O1F0.3 (13)
C3B—C4B—C12B—C13B0.4 (12)C18G—C19G—C20G—O1G179.8 (8)
C5B—C4B—C12B—C13B178.9 (8)C18G—C19G—C20G—C15G0.2 (14)
C3B—C4B—C12B—C11B178.9 (8)C16G—C15G—C20G—O1G178.4 (8)
C5B—C4B—C12B—C11B0.4 (11)C14G—C15G—C20G—O1G0.3 (12)
C10B—C11B—C12B—C4B163.8 (8)C16G—C15G—C20G—C19G1.6 (12)
C6B—C11B—C12B—C4B18.3 (11)C14G—C15G—C20G—C19G179.7 (8)
C10B—C11B—C12B—C13B14.7 (13)C18H—C19H—C20H—O1H179.7 (8)
C6B—C11B—C12B—C13B163.3 (8)C18H—C19H—C20H—C15H0.9 (14)
C3C—C4C—C12C—C13C2.1 (12)C16H—C15H—C20H—C19H1.4 (13)
C5C—C4C—C12C—C13C179.1 (8)C14H—C15H—C20H—C19H179.9 (8)
C3C—C4C—C12C—C11C179.5 (8)C16H—C15H—C20H—O1H179.3 (8)
C5C—C4C—C12C—C11C2.4 (12)C14H—C15H—C20H—O1H0.8 (12)
C10C—C11C—C12C—C4C163.9 (8)O2A—C1A—O1A—C20A179.9 (8)
C6C—C11C—C12C—C4C15.1 (11)C2A—C1A—O1A—C20A1.3 (13)
C10C—C11C—C12C—C13C17.8 (13)C19A—C20A—O1A—C1A179.7 (8)
C6C—C11C—C12C—C13C163.2 (8)C15A—C20A—O1A—C1A0.6 (13)
C3D—C4D—C12D—C13D0.1 (13)O2B—C1B—O1B—C20B179.8 (8)
C5D—C4D—C12D—C13D178.5 (8)C2B—C1B—O1B—C20B0.2 (12)
C3D—C4D—C12D—C11D179.3 (8)C15B—C20B—O1B—C1B0.4 (13)
C5D—C4D—C12D—C11D0.7 (12)C19B—C20B—O1B—C1B179.8 (8)
C6D—C11D—C12D—C13D163.9 (8)O2C—C1C—O1C—C20C180.0 (8)
C10D—C11D—C12D—C13D16.6 (13)C2C—C1C—O1C—C20C0.6 (13)
C6D—C11D—C12D—C4D17.0 (12)C19C—C20C—O1C—C1C179.4 (8)
C10D—C11D—C12D—C4D162.5 (8)C15C—C20C—O1C—C1C0.5 (13)
C3E—C4E—C12E—C13E0.2 (12)O2D—C1D—O1D—C20D179.9 (8)
C5E—C4E—C12E—C13E179.1 (8)C2D—C1D—O1D—C20D0.6 (13)
C3E—C4E—C12E—C11E179.6 (8)C19D—C20D—O1D—C1D180.0 (8)
C5E—C4E—C12E—C11E0.3 (12)C15D—C20D—O1D—C1D0.1 (13)
C10E—C11E—C12E—C13E16.8 (13)O2E—C1E—O1E—C20E179.5 (8)
C6E—C11E—C12E—C13E163.4 (8)C2E—C1E—O1E—C20E0.1 (12)
C10E—C11E—C12E—C4E162.6 (8)C15E—C20E—O1E—C1E1.1 (12)
C6E—C11E—C12E—C4E17.2 (12)C19E—C20E—O1E—C1E179.9 (8)
C3F—C4F—C12F—C13F0.6 (13)O2F—C1F—O1F—C20F178.2 (8)
C5F—C4F—C12F—C13F179.8 (8)C2F—C1F—O1F—C20F0.3 (13)
C3F—C4F—C12F—C11F179.8 (8)C19F—C20F—O1F—C1F179.4 (8)
C5F—C4F—C12F—C11F0.7 (12)C15F—C20F—O1F—C1F0.3 (13)
C10F—C11F—C12F—C13F17.2 (13)O2G—C1G—O1G—C20G179.7 (8)
C6F—C11F—C12F—C13F164.2 (8)C2G—C1G—O1G—C20G1.7 (13)
C10F—C11F—C12F—C4F161.9 (8)C19G—C20G—O1G—C1G179.0 (8)
C6F—C11F—C12F—C4F16.7 (12)C15G—C20G—O1G—C1G1.0 (13)
C3G—C4G—C12G—C13G0.8 (13)O2H—C1H—O1H—C20H179.4 (8)
C5G—C4G—C12G—C13G178.9 (8)C2H—C1H—O1H—C20H0.6 (13)
C3G—C4G—C12G—C11G179.9 (8)C19H—C20H—O1H—C1H179.8 (8)
C5G—C4G—C12G—C11G2.0 (12)C15H—C20H—O1H—C1H0.4 (13)
C6G—C11G—C12G—C13G162.5 (8)C7A—C6A—O3A—C5A149.0 (9)
C10G—C11G—C12G—C13G16.6 (13)C11A—C6A—O3A—C5A35.1 (12)
C6G—C11G—C12G—C4G16.6 (12)C4A—C5A—O3A—C6A51.1 (10)
C10G—C11G—C12G—C4G164.3 (8)C7B—C6B—O3B—C5B148.4 (9)
C3H—C4H—C12H—C13H0.3 (13)C11B—C6B—O3B—C5B34.1 (12)
C5H—C4H—C12H—C13H179.6 (8)C4B—C5B—O3B—C6B49.9 (11)
C3H—C4H—C12H—C11H179.6 (8)C11C—C6C—O3C—C5C34.5 (12)
C5H—C4H—C12H—C11H0.3 (12)C7C—C6C—O3C—C5C148.6 (9)
C10H—C11H—C12H—C4H163.3 (8)C4C—C5C—O3C—C6C51.0 (11)
C6H—C11H—C12H—C4H17.3 (12)C7D—C6D—O3D—C5D147.7 (9)
C10H—C11H—C12H—C13H16.0 (13)C11D—C6D—O3D—C5D35.5 (12)
C6H—C11H—C12H—C13H163.5 (8)C4D—C5D—O3D—C6D51.7 (11)
C4A—C12A—C13A—C14A0.4 (12)C7E—C6E—O3E—C5E149.5 (9)
C11A—C12A—C13A—C14A179.8 (7)C11E—C6E—O3E—C5E33.3 (12)
C4B—C12B—C13B—C14B0.4 (12)C4E—C5E—O3E—C6E48.9 (11)
C11B—C12B—C13B—C14B178.1 (7)C7F—C6F—O3F—C5F148.7 (9)
C4C—C12C—C13C—C14C2.0 (12)C11F—C6F—O3F—C5F37.5 (11)
C11C—C12C—C13C—C14C179.7 (7)C4F—C5F—O3F—C6F51.5 (10)
C4D—C12D—C13D—C14D1.2 (12)C11G—C6G—O3G—C5G33.6 (12)
C11D—C12D—C13D—C14D179.7 (7)C7G—C6G—O3G—C5G149.5 (10)
C4E—C12E—C13E—C14E0.2 (12)C4G—C5G—O3G—C6G50.3 (11)
C11E—C12E—C13E—C14E179.5 (8)C7H—C6H—O3H—C5H148.5 (9)
C4F—C12F—C13F—C14F0.6 (13)C11H—C6H—O3H—C5H36.1 (12)
C11F—C12F—C13F—C14F179.7 (7)C4H—C5H—O3H—C6H51.2 (11)
Hydrogen-bond geometry (Å, º) top
Cg24, Cg9, Cg39, Cg34, Cg4 and Cg14 are the centroids of rings C6E–C11E, C6B–C11B, C6H–C11H, C6G–C11G, C6A–C11A and C6C–C11C, respectively.
D—H···AD—HH···AD···AD—H···A
C7A—H7A···O3Fi0.932.643.520 (13)157
C7F—H7F···O3Aii0.932.643.526 (12)159
C21B—H21E···Cg240.962.683.575 (13)155
C21C—H21H···Cg9ii0.962.803.554 (12)136
C21D—H21K···Cg39iii0.962.663.553 (12)154
C21E—H21M···Cg340.962.923.622 (13)131
C21F—H21Q···Cg4i0.962.683.575 (13)156
C21G—H21S···Cg14iii0.962.663.556 (12)155
Symmetry codes: (i) x, y+1, z+1/2; (ii) x, y+1, z1/2; (iii) x+1/2, y+1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
Cg24, Cg9, Cg39, Cg34, Cg4 and Cg14 are the centroids of rings C6E–C11E, C6B–C11B, C6H–C11H, C6G–C11G, C6A–C11A and C6C–C11C, respectively.
D—H···AD—HH···AD···AD—H···A
C7A—H7A···O3Fi0.932.643.520 (13)157
C7F—H7F···O3Aii0.932.643.526 (12)159
C21B—H21E···Cg240.962.683.575 (13)155
C21C—H21H···Cg9ii0.962.803.554 (12)136
C21D—H21K···Cg39iii0.962.663.553 (12)154
C21E—H21M···Cg340.962.923.622 (13)131
C21F—H21Q···Cg4i0.962.683.575 (13)156
C21G—H21S···Cg14iii0.962.663.556 (12)155
Symmetry codes: (i) x, y+1, z+1/2; (ii) x, y+1, z1/2; (iii) x+1/2, y+1/2, z+1/2.
 

Acknowledgements

The authors thank the Sophisticated Analytical Instrument Facility, IIT-Madras, Chennai, for the data collection.

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