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Journal logoCRYSTALLOGRAPHIC
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ISSN: 2056-9890
Volume 67| Part 1| January 2011| Pages o74-o75

Bis[3α,7α,12α-tris­­(4-nitro­benzo­yl­oxy)-5β-cholan-24-yl] di­sulfide–ethyl acetate–n-hexane (4/4/1)

aSynchrotron Radiation Research Section, MCL, National Cancer Institute, Argonne National Laboratory, Argonne, IL 60439, USA, and bInstitute of Chemistry, University of Białystok, Piłsudskiego 11/4, 15-443 Białystok, Poland
*Correspondence e-mail: kbrzezinski@anl.gov

(Received 28 October 2010; accepted 1 December 2010; online 11 December 2010)

The crystal structure of the title compound, C90H100N6O24S2·C4H8O2·0.25C6H14, solved and refined against synchrotron diffraction data, contains two formula units in the asymmetric unit with the all-trans n-hexane mol­ecule having half-occupancy and one of the ethyl acetate mol­ecules disordered over two positions. The two symmetry-independent disulfide mol­ecules are assembled by approximate face-to-face and face-to-edge inter­actions between their 4-nitro­benzo­yloxy groups into an inter­twined dimer having a double-helix-type structure. The centrally placed disulfide bridges in the two symmetry-independent mol­ecules exhibit different helicity as shown by the C—S—S—C torsion angles of 71.0 (1) and −92.5 (1)°.

Related literature

For background to the chemistry of bile acids and their application in asymmetric synthesis, chiral discrimination and recognition, see: Bortolini et al. (2010[Bortolini, O., Fantin, G. & Fogagnolo, M. (2010). Chirality, 22, 486-494.]); Davis (2007[Davis, A. P. (2007). Molecules, 12, 2106-2122.]); Mukhopadhyay & Maitra (2004[Mukhopadhyay, S. & Maitra, U. (2004). Curr. Sci. 87, 1666-1683.]); Wilson (2007[Wilson, A. J. (2007). Annu. Rep. Prog. Chem. Sect. B, 103, 174-192.]); Virtanen & Kolehmainen (2004[Virtanen, E. & Kolehmainen, E. (2004). Eur. J. Org. Chem. pp. 3385-3399.]). For the synthesis of dimeric and oligomeric steroids and their use in supra­molecular chemistry, see: Li & Dias (1997[Li, Y. & Dias, J. R. (1997). Chem. Rev. 97, 283-304.]); McKenna et al. (1977[McKenna, J., McKenna, J. M. & Thornthwaite, D. W. (1977). J. Chem. Soc. Chem. Commun. pp. 809-811.]). For properties of natural and synthetic disulfides, see: Fluharty (1974[Fluharty, A. I. (1974). The Chemistry of the Thiol Group, edited by S. Patai, pp. 589-668. New York: John Wiley & Sons.]); Wouters et al. (2010[Wouters, M. A., Fan, S. W. & Haworth, N. L. (2010). Antioxid. Redox Signal. 12, 53-91.]); Houmam (2008[Houmam, A. (2008). Chem. Rev. 108, 2180-2237.]); Szilágyi et al. (2001[Szilágyi, L., Illyés, T.-Z. & Herczegh, P. (2001). Tetrahedron Lett. 42, 3901-3903.]); Lees & Whitesides (1993[Lees, W. J. & Whitesides, G. M. (1993). J. Am. Chem. Soc. 115, 1860-1869.]); Mu et al. (2004[Mu, Y., Nodwell, M., Pace, J. L., Shaw, J.-P. & Judice, J. K. (2004). Bioorg. Med. Chem. Lett. 14, 735-738.]). For the preparation of bis­(3α,7α,12α-trihy­droxy-5β-cholan-24-yl) disulfide, see: Łotowski & Kulesza (2010[Łotowski, Z. & Kulesza, U. (2010). J. Sulfur Chem. 31, 97-102.]).

[Scheme 1]

Experimental

Crystal data
  • C90H100N6O24S2·C4H8O2·0.25C6H14

  • Mr = 1823.53

  • Orthorhombic, P 21 21 21

  • a = 22.81 (2) Å

  • b = 26.47 (3) Å

  • c = 30.77 (3) Å

  • V = 18578 (31) Å3

  • Z = 8

  • Synchrotron radiation

  • λ = 0.59040 Å

  • μ = 0.09 mm−1

  • T = 100 K

  • 0.15 × 0.03 × 0.03 mm

Data collection
  • Mar MAR315 CCD diffractometer

  • Absorption correction: multi-scan (SCALEPACK; Otwinowski et al., 2003[Otwinowski, Z., Borek, D., Majewski, W. & Minor, W. (2003). Acta Cryst. A59, 228-234.]) Tmin = 0.987, Tmax = 0.997

  • 247079 measured reflections

  • 88841 independent reflections

  • 85229 reflections with I > 2σ(I)

  • Rint = 0.043

Refinement
  • R[F2 > 2σ(F2)] = 0.045

  • wR(F2) = 0.135

  • S = 1.02

  • 88841 reflections

  • 2324 parameters

  • 38 restraints

  • H-atom parameters constrained

  • Δρmax = 1.78 e Å−3

  • Δρmin = −0.81 e Å−3

  • Absolute structure: Flack (1983[Flack, H. D. (1983). Acta Cryst. A39, 876-881.]), 39133 Friedel pairs

  • Flack parameter: −0.07 (3)

Data collection: NECAT APS beamline Software (unpublished); cell refinement: HKL-2000 (Otwinowski & Minor, 1997[Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.]); data reduction: HKL-2000; program(s) used to solve structure: SHELXD (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 (Farrugia, 1997[Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.]) and pyMOL (DeLano, 2002[DeLano, W. L. (2002). The pyMOL Molecular Graphics System. DeLano Scientific, San Carlos, Ca, USA.]); software used to prepare material for publication: SHELXL97.

Supporting information


Comment top

Cholic acid derivatives are widely used in supramolecular chemistry. They serve as molecular receptors, enzyme models and transporters across phospholipid membranes. The acyclic dimers of cholic acid derivatives are potential supramolecular hosts for ions and small molecules. The axial hydroxyl groups present in cholic acid may be involved in binding of a guest molecule by formation of multiple hydrogen bonds. The dimers are expected to adopt a suitable conformation for binding of a particular guest molecule and are considered to be molecular clefts. The disulfide linkers allow to extend the available conformational space by increasing distance and flexibility within the connected steroidal units. In addition to that, the disulfide linkers readily undergo a reductive cleavage that may be used for releasing of the guest molecule from the supramolecule. We have recently described (Łotowski & Kulesza, 2010) a straightforward synthesis of bis(3α,7α,12α-trihydroxy-5β-cholan-24-yl) disulfide from cholic acid. The product was found to be crystalline but unfortunately the crystals proved not to be suitable for the X-ray examination.

Therefore the per-4-nitrobenzoyl derivative was prepared and its X-ray structure is reported herein (Fig. 1). The asymmetric unit contains a tight dimer (Fig. 2) consisting of two intertwined molecules of the title compound, two ethyl acetate molecules, where one is disordered and also a disordered and fractionally occupied n-hexane molecule. Each half of the dimer contains a cluster of six 4-nitrobenzoyloxy moieties, mutually interacting in a mixed, π-π-stacking and edge-to-face mode (Fig. 3). The "inner" aromatic rings substituted in cholane positions 5 and 7 display tendency to be parallel, whereas the planes of the outer rings in positions 3 are significantly skewed. In spite of the short wavelength used for data collection at the sychrotron beam line in order to obtain high resolution, providing relatively small value of f"=0.085 of sulfur atoms, the anomalous difference synthesis reveals clear peaks corresponding to positions of all four sulfur atoms, Fig. 4. The anomalous signal of sulfur atoms unequivocally confirmed the chirality of the title compound through close to zero value of the Flack parameter.

Related literature top

For background to the chemistry of bile acids and their application in asymmetric synthesis, chiral discrimination and recognition, see: Bortolini et al. (2010); Davis (2007); Mukhopadhyay & Maitra (2004); Wilson (2007); Virtanen & Kolehmainen (2004). For the synthesis of dimeric and oligomeric steroids and their use in supramolecular chemistry, see: Li & Dias (1997); McKenna et al. (1977). For properties of natural and synthetic disulfides, see: Fluharty (1974); Wouters et al. (2010); Houmam (2008); Szilágyi et al. (2001); Lees & Whitesides (1993); Mu et al. (2004). For the preparation of bis(3α,7α,12α-trihydroxy- 5β-cholan-24-yl) disulfide, see: Łotowski & Kulesza (2010).

Experimental top

Bis(3α,7α,12α-trihydroxy-5β-cholan-24-yl) disulfide (100 mg; 0.12 mmol) was dissolved in dry pyridine and 4-nitrobenzoyl chloride (150 mg; 0.8 mmol) was added. The reaction mixture was stirred for 24 h at room temperature, poured into water, and extracted with dichloromethane. The extract was dried (anhydrous Na2SO4) and the solvent was evaporated in vacuo. The crude product was purified by silica gel column chromatography. Pure bis[3α,7α,12α-tri(4-nitrobenzoyloxy)-5β-cholan-24-yl] disulfide (163 mg; 78%) was eluted with a benzene-ethyl acetate (95:5) mixture.

M.p. 440–443 K (from ethyl acetate - hexane)

MS-ESI, m/z: 1735 (MNa+, 100%); HR (MS-ESI), found: 1735.6140; calculated for C90H100N6O24S2Na: 1735.6128.

1H NMR (400 MHz, CDCl3, selected signals): δ 8.24 (m, 8H, Ar—H); 8.03 (d, J = 8.8 Hz, 2H, Ar—H), 7.85 (d, J = 8.8 Hz, 2H, Ar—H), 5.46 (m, 1H, 12β-H), 5.37 (m, 1H, 7β-H), 4.78 (m, 1H, 3β-H), 1.09 (s, 3H, 19-H), 0.88 (s, 3H, 18-H), 0.79 (d, J = 6.5 Hz, 3H, 21-H).

Refinement top

The n-hexane and one of total two ethyl acetate solvent molecules are disordered. For n-hexane molecule, the occupancy is fixed at 0.5 with isotropic atomic displacement parameters for all atoms. The disordered ethyl acetate molecule is modeled in two alternative conformations which refined isotropically to occupancies of 0.58:0.42. Distance and angle restraints were only applied to the disordered parts of the solvent molecules. The final difference minimum and maximum (-0.81 and 1.78 e Å-3) indicate an imperfect modeling of the solvent area region. All hydrogen atoms were constrained to idealized positions with C—H distances fixed at 0.95–1.00 Å and Uiso(H) = 1.5Ueq(C) for methyl hydrogen atoms and 1.2Ueq(C) for others.

Computing details top

Data collection: NECAT APS beamline Software; cell refinement: HKL-2000 (Otwinowski & Minor, 1997); data reduction: HKL-2000 (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXD (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 (Farrugia, 1997) and pyMOL (DeLano, 2002); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. The molecular structure of the title compound. For clarity, only a half of the molecule is shown and hydrogen atoms are omitted. Atoms in the second part of the molecule are marked with a suffix "b" and those in the other independent molecule by suffixes "c" and "d". Displacement ellipsoids are drawn at the 50% probability level.
[Figure 2] Fig. 2. Stereoview representation of a tight dimer present in the asymmetric unit. The green part corresponds to the molecule with atoms marked with a suffix "a" and "b" and the black one with "c" and "d", respectively. Displacement ellipsoids are drawn at the 50% probability level.
[Figure 3] Fig. 3. Clusters formed by p-nitrobenzoyloxy moieties within two halves of the dimer. Each aromatic moiety is marked by a letter relating to the parent cholane system and a number showing its position.
[Figure 4] Fig. 4. Anomalous difference Fourier synthesis contoured at 0.53 e Å-3 (6.0 σ) level, overlapped on the central fragment of the dimer.
Bis[3α,7α,12α-tris(4-nitrobenzoyloxy)-5β-cholan-24-yl] disulfide–ethyl acetate–n-hexane (4/4/1) top
Crystal data top
C90H100N6O24S2·C4H8O2·0.25C6H14F(000) = 7732
Mr = 1823.53Dx = 1.304 Mg m3
Orthorhombic, P212121Synchrotron radiation, λ = 0.59040 Å
Hall symbol: P 2ac 2abCell parameters from 88841 reflections
a = 22.81 (2) Åθ = 1.0–30.0°
b = 26.47 (3) ŵ = 0.09 mm1
c = 30.77 (3) ÅT = 100 K
V = 18578 (31) Å3Needle, yellow
Z = 80.15 × 0.03 × 0.03 mm
Data collection top
Mar MAR315 CCD
diffractometer
88841 independent reflections
Radiation source: NECAT 24ID-C synchrotron beamline APS, USA85229 reflections with I > 2σ(I)
Si111 double crystal monochromatorRint = 0.043
ω scansθmax = 30.0°, θmin = 1.0°
Absorption correction: multi-scan
(SCALEPACK; Otwinowski et al., 2003)
h = 3334
Tmin = 0.987, Tmax = 0.997k = 4444
247079 measured reflectionsl = 5252
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.045H-atom parameters constrained
wR(F2) = 0.135 w = 1/[σ2(Fo2) + (0.0972P)2 + 2.7163P]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max = 0.023
88841 reflectionsΔρmax = 1.78 e Å3
2324 parametersΔρmin = 0.81 e Å3
38 restraintsAbsolute structure: Flack (1983), 39133 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.07 (3)
Crystal data top
C90H100N6O24S2·C4H8O2·0.25C6H14V = 18578 (31) Å3
Mr = 1823.53Z = 8
Orthorhombic, P212121Synchrotron radiation, λ = 0.59040 Å
a = 22.81 (2) ŵ = 0.09 mm1
b = 26.47 (3) ÅT = 100 K
c = 30.77 (3) Å0.15 × 0.03 × 0.03 mm
Data collection top
Mar MAR315 CCD
diffractometer
88841 independent reflections
Absorption correction: multi-scan
(SCALEPACK; Otwinowski et al., 2003)
85229 reflections with I > 2σ(I)
Tmin = 0.987, Tmax = 0.997Rint = 0.043
247079 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.045H-atom parameters constrained
wR(F2) = 0.135Δρmax = 1.78 e Å3
S = 1.02Δρmin = 0.81 e Å3
88841 reflectionsAbsolute structure: Flack (1983), 39133 Friedel pairs
2324 parametersAbsolute structure parameter: 0.07 (3)
38 restraints
Special details top

Experimental. The crystal was mounted with vaseline on a pin attached capillary. Upon mounting, the crystal was quenched to 100 K in a nitrogen-gas stream supplied by an Oxford Cryo-Jet. Diffraction data were measured at the station 24-ID—C of the APS synchrotron by rotation method.

Geometry. All esds 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.

Refinement. Refinement of F2 against all reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
C1A0.39744 (5)0.71281 (3)0.00177 (3)0.01787 (15)
H1A10.39550.75010.00300.021*
H1A20.41620.70350.02610.021*
C2A0.43595 (5)0.69412 (4)0.03901 (3)0.01830 (15)
H2A10.47510.71000.03720.022*
H2A20.44100.65710.03690.022*
C3A0.40741 (5)0.70749 (4)0.08207 (3)0.01838 (15)
H3A10.40610.74510.08540.022*
C4A0.34601 (4)0.68614 (4)0.08545 (3)0.01773 (14)
H4A10.34800.64880.08560.021*
H4A20.32810.69710.11320.021*
C5A0.30712 (4)0.70369 (3)0.04728 (3)0.01640 (14)
H5A10.30440.74130.04930.020*
C6A0.24450 (4)0.68330 (3)0.05070 (3)0.01747 (15)
H6A10.21920.70270.03060.021*
H6A20.23000.68940.08060.021*
C7A0.23812 (4)0.62715 (3)0.04043 (3)0.01474 (13)
H7A10.19550.61940.03690.018*
C8A0.27000 (4)0.61148 (3)0.00108 (3)0.01313 (12)
H8A10.24720.62580.02600.016*
C9A0.33290 (4)0.63317 (3)0.00440 (3)0.01270 (12)
H9A10.35640.61770.01960.015*
C10A0.33442 (4)0.69154 (3)0.00235 (3)0.01472 (13)
C11A0.36152 (4)0.61738 (3)0.04743 (3)0.01518 (13)
H11A10.40320.62780.04680.018*
H11A20.34230.63610.07130.018*
C12A0.35885 (4)0.56102 (3)0.05788 (3)0.01406 (13)
H12A10.37270.55560.08840.017*
C13A0.29681 (4)0.53960 (3)0.05343 (3)0.01330 (12)
C14A0.27293 (4)0.55423 (3)0.00802 (3)0.01265 (12)
H14A10.30150.54080.01380.015*
C15A0.21700 (4)0.52233 (4)0.00354 (3)0.01780 (14)
H15A10.20830.51510.02740.021*
H15A20.18300.53980.01670.021*
C16A0.23166 (4)0.47307 (4)0.02861 (3)0.01787 (15)
H16A10.23370.44410.00830.021*
H16A20.20110.46600.05060.021*
C17A0.29197 (4)0.48127 (3)0.05105 (3)0.01390 (13)
H17A10.32280.46930.03040.017*
C18A0.25859 (5)0.56025 (4)0.09088 (3)0.01960 (16)
H18A10.21910.54580.08890.029*
H18A20.25620.59710.08870.029*
H18A30.27620.55090.11880.029*
C19A0.30033 (5)0.71963 (3)0.03361 (3)0.01984 (16)
H19A10.26050.70580.03570.030*
H19A20.29830.75570.02650.030*
H19A30.32050.71520.06150.030*
C20A0.29841 (5)0.45018 (3)0.09309 (3)0.01825 (15)
H20A10.26310.45710.11140.022*
C21A0.35233 (7)0.46314 (4)0.12051 (4)0.0269 (2)
H21A10.35430.44040.14560.040*
H21A20.34950.49820.13060.040*
H21A30.38780.45920.10280.040*
C22A0.29841 (5)0.39315 (3)0.08260 (3)0.01973 (16)
H22A10.29930.37410.11030.024*
H22A20.26130.38470.06760.024*
C23A0.34964 (5)0.37558 (4)0.05427 (4)0.02173 (17)
H23A10.34310.38740.02410.026*
H23A20.38620.39150.06500.026*
C24A0.35779 (6)0.31859 (4)0.05386 (4)0.02347 (18)
H24A10.36000.30660.08430.028*
H24A20.39580.31090.03990.028*
S25A0.300740 (15)0.283047 (9)0.026104 (9)0.02349 (5)
O31A0.44015 (4)0.68524 (3)0.11847 (3)0.02075 (13)
C32A0.49072 (5)0.70780 (4)0.12887 (3)0.01941 (16)
O33A0.51046 (4)0.74465 (3)0.11063 (3)0.02588 (16)
C34A0.52098 (5)0.68283 (4)0.16633 (3)0.01775 (15)
C35A0.57479 (5)0.70285 (4)0.17909 (4)0.01972 (16)
H35A10.59030.73140.16430.024*
C36A0.60579 (5)0.68141 (4)0.21317 (4)0.01990 (16)
H36A10.64240.69490.22220.024*
C37A0.58171 (5)0.63977 (4)0.23368 (3)0.01877 (15)
C38A0.52781 (5)0.61922 (4)0.22223 (3)0.02057 (16)
H38A10.51240.59090.23730.025*
C39A0.49707 (5)0.64126 (4)0.18815 (3)0.01935 (15)
H39A10.46000.62820.17970.023*
N40A0.61514 (5)0.61604 (4)0.26915 (3)0.02271 (16)
O41A0.65544 (5)0.63990 (4)0.28530 (3)0.02936 (18)
O42A0.60095 (6)0.57317 (4)0.28005 (4)0.0332 (2)
O51A0.39687 (3)0.53269 (2)0.02817 (2)0.01367 (10)
C52A0.45362 (4)0.52997 (4)0.03849 (3)0.01823 (15)
O53A0.47661 (5)0.55300 (4)0.06785 (3)0.03032 (19)
C54A0.48593 (4)0.49388 (4)0.00952 (3)0.01712 (14)
C55A0.54712 (5)0.49357 (5)0.01088 (6)0.0347 (3)
H55A10.56720.51530.03040.042*
C56A0.57866 (5)0.46176 (5)0.01615 (7)0.0356 (3)
H56A10.62030.46140.01530.043*
C57A0.54824 (5)0.43055 (4)0.04440 (4)0.02311 (19)
C58A0.48747 (5)0.42769 (5)0.04453 (4)0.0256 (2)
H58A10.46770.40400.06250.031*
C59A0.45625 (4)0.46029 (4)0.01779 (4)0.02076 (17)
H59A10.41460.45980.01810.025*
N60A0.58065 (5)0.39701 (5)0.07410 (4)0.0310 (2)
O61A0.63027 (5)0.38433 (5)0.06306 (5)0.0400 (3)
C62A0.55606 (7)0.38367 (7)0.10746 (4)0.0521 (4)
O71A0.26092 (3)0.59680 (3)0.07658 (2)0.01485 (11)
C72A0.22471 (4)0.59286 (4)0.11061 (3)0.01674 (14)
O73A0.17631 (4)0.61175 (4)0.11254 (3)0.02551 (16)
C74A0.24954 (4)0.56131 (3)0.14633 (3)0.01567 (13)
C75A0.21600 (5)0.55687 (4)0.18417 (3)0.02032 (16)
H75A10.18050.57540.18680.024*
C76A0.23386 (5)0.52579 (4)0.21788 (3)0.02086 (16)
H76A10.21160.52300.24380.025*
C77A0.28541 (5)0.49885 (4)0.21235 (3)0.01782 (14)
C78A0.32043 (5)0.50357 (4)0.17582 (3)0.01856 (15)
H78A10.35610.48530.17360.022*
C79A0.30252 (5)0.53555 (4)0.14238 (3)0.01750 (14)
H79A10.32620.53970.11720.021*
N80A0.30303 (5)0.46256 (4)0.24602 (3)0.02323 (16)
O81A0.27763 (6)0.46375 (5)0.28104 (3)0.0347 (2)
C82A0.34224 (5)0.43274 (4)0.23709 (3)0.0322 (2)
C1B0.37060 (5)0.13479 (3)0.01715 (3)0.01707 (14)
H1B10.35830.17070.01780.020*
H1B20.39240.12790.04430.020*
C2B0.41206 (4)0.12708 (4)0.02124 (3)0.01714 (14)
H2B10.44600.15020.01870.021*
H2B20.42690.09190.02140.021*
C3B0.37907 (4)0.13777 (3)0.06293 (3)0.01586 (14)
H3B10.36740.17420.06400.019*
C4B0.32512 (4)0.10457 (4)0.06690 (3)0.01518 (13)
H4B10.33750.06880.06930.018*
H4B20.30370.11360.09380.018*
C5B0.28380 (4)0.11034 (3)0.02762 (3)0.01455 (13)
H5B10.27000.14620.02760.017*
C6B0.22900 (4)0.07705 (4)0.03234 (3)0.01630 (14)
H6B10.19820.09010.01270.020*
H6B20.21420.08010.06250.020*
C7B0.23888 (4)0.02131 (3)0.02228 (3)0.01399 (12)
H7B10.19990.00420.01990.017*
C8B0.27298 (4)0.01212 (3)0.01958 (3)0.01256 (12)
H8B10.24770.02290.04450.015*
C9B0.32964 (4)0.04408 (3)0.02073 (3)0.01162 (11)
H9B10.35310.03450.00540.014*
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C79D0.51917 (5)0.49491 (4)0.17744 (3)0.01849 (15)
H79D10.50040.47320.19770.022*
N80D0.48281 (5)0.56786 (4)0.07771 (3)0.02325 (17)
O81D0.50988 (6)0.58863 (4)0.04841 (3)0.0332 (2)
O82D0.42939 (5)0.56322 (4)0.07798 (4)0.03127 (19)
C1010.27935 (6)0.07993 (5)0.32421 (5)0.0267 (2)
H101A0.24750.06190.30950.040*
H101B0.28950.06220.35120.040*
H101C0.31380.08120.30520.040*
C1020.25987 (5)0.13281 (4)0.33470 (4)0.02081 (16)
O1030.21117 (5)0.14894 (5)0.32892 (5)0.0434 (3)
O1040.30271 (4)0.15928 (3)0.35256 (3)0.02409 (15)
C1050.29103 (5)0.21166 (4)0.36249 (5)0.0290 (2)
H105A0.27670.21490.39270.035*
H105B0.26060.22510.34270.035*
C1060.34692 (5)0.24055 (5)0.35691 (6)0.0309 (3)
H106A0.37720.22620.37590.046*
H106B0.34040.27600.36460.046*
H106C0.35980.23830.32660.046*
C2010.1947 (2)0.17874 (17)0.1043 (2)0.091 (2)*0.583 (4)
H201A0.15420.18980.09930.136*0.583 (4)
H201B0.21520.17630.07640.136*0.583 (4)
H201C0.19450.14560.11850.136*0.583 (4)
C2020.22594 (12)0.21715 (9)0.13349 (9)0.0479 (7)*0.583 (4)
O2030.27691 (14)0.21049 (17)0.14505 (17)0.1100 (18)*0.583 (4)
O2040.19616 (11)0.25912 (9)0.14592 (8)0.0519 (7)*0.583 (4)
C2050.2247 (2)0.28464 (14)0.18109 (14)0.0725 (13)*0.583 (4)
H205A0.22140.26450.20810.087*0.583 (4)
H205B0.26680.28930.17440.087*0.583 (4)
C2060.19492 (16)0.33608 (11)0.18706 (13)0.0460 (7)*0.583 (4)
H206A0.21380.35430.21100.069*0.583 (4)
H206B0.19860.35580.16020.069*0.583 (4)
H206C0.15330.33100.19380.069*0.583 (4)
C2110.19547 (15)0.32793 (12)0.19968 (10)0.0304 (6)*0.417 (4)
H211A0.17810.30640.22210.046*0.417 (4)
H211B0.22440.35050.21300.046*0.417 (4)
H211C0.16470.34810.18580.046*0.417 (4)
C2120.22553 (10)0.29489 (8)0.16550 (7)0.0283 (6)*0.417 (4)
O2130.25011 (14)0.31324 (12)0.13371 (9)0.0459 (8)*0.417 (4)
O2140.2247 (2)0.24389 (8)0.17137 (12)0.0787 (16)*0.417 (4)
C2150.24943 (19)0.21952 (18)0.1340 (2)0.181 (8)*0.417 (4)
H215A0.27090.24460.11610.217*0.417 (4)
H215B0.27760.19320.14330.217*0.417 (4)
C2160.2004 (2)0.1955 (2)0.10705 (15)0.0490 (11)*0.417 (4)
H216A0.21720.17940.08120.074*0.417 (4)
H216B0.18010.17000.12460.074*0.417 (4)
H216C0.17250.22170.09810.074*0.417 (4)
C3010.0839 (3)0.35545 (14)0.02640 (18)0.0813 (18)*0.50
H301A0.07350.38840.01400.122*0.50
H301B0.05600.34680.04940.122*0.50
H301C0.12360.35700.03850.122*0.50
C3020.0817 (3)0.31514 (11)0.00918 (13)0.0606 (11)*0.50
H302A0.04160.31360.02140.073*0.50
H302B0.10890.32450.03290.073*0.50
C3030.0986 (2)0.26322 (11)0.00876 (11)0.0584 (11)*0.50
H303A0.07490.25570.03490.070*0.50
H303B0.14040.26340.01730.070*0.50
C3040.0882 (2)0.22238 (11)0.02552 (13)0.0632 (12)*0.50
H304A0.10710.23260.05310.076*0.50
H304B0.04560.21910.03090.076*0.50
C3050.1127 (3)0.17133 (13)0.01122 (16)0.0795 (17)*0.50
H305A0.15580.17390.00760.095*0.50
H305B0.09560.16180.01720.095*0.50
C3060.0985 (2)0.13067 (12)0.04494 (14)0.0532 (9)*0.50
H306A0.11480.09820.03540.080*0.50
H306B0.05590.12760.04800.080*0.50
H306C0.11570.14010.07300.080*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C1A0.0237 (4)0.0110 (3)0.0189 (3)0.0017 (3)0.0031 (3)0.0002 (3)
C2A0.0188 (4)0.0157 (3)0.0204 (4)0.0006 (3)0.0018 (3)0.0026 (3)
C3A0.0222 (4)0.0150 (3)0.0179 (3)0.0008 (3)0.0013 (3)0.0033 (3)
C4A0.0192 (4)0.0183 (3)0.0157 (3)0.0021 (3)0.0013 (3)0.0028 (3)
C5A0.0203 (4)0.0115 (3)0.0174 (3)0.0038 (3)0.0021 (3)0.0019 (2)
C6A0.0184 (4)0.0146 (3)0.0194 (4)0.0060 (3)0.0032 (3)0.0011 (3)
C7A0.0150 (3)0.0152 (3)0.0140 (3)0.0043 (2)0.0023 (2)0.0013 (2)
C8A0.0151 (3)0.0114 (3)0.0128 (3)0.0017 (2)0.0016 (2)0.0011 (2)
C9A0.0166 (3)0.0090 (3)0.0125 (3)0.0007 (2)0.0029 (2)0.0003 (2)
C10A0.0196 (4)0.0091 (3)0.0154 (3)0.0012 (2)0.0013 (3)0.0001 (2)
C11A0.0218 (4)0.0099 (3)0.0138 (3)0.0007 (2)0.0055 (3)0.0009 (2)
C12A0.0204 (4)0.0107 (3)0.0111 (3)0.0006 (2)0.0044 (2)0.0005 (2)
C13A0.0184 (4)0.0105 (3)0.0110 (3)0.0006 (2)0.0004 (2)0.0013 (2)
C14A0.0144 (3)0.0118 (3)0.0118 (3)0.0004 (2)0.0020 (2)0.0010 (2)
C15A0.0160 (4)0.0167 (3)0.0207 (4)0.0018 (3)0.0020 (3)0.0016 (3)
C16A0.0180 (4)0.0151 (3)0.0206 (4)0.0045 (3)0.0016 (3)0.0014 (3)
C17A0.0190 (4)0.0105 (3)0.0122 (3)0.0015 (2)0.0012 (2)0.0007 (2)
C18A0.0284 (5)0.0162 (3)0.0142 (3)0.0006 (3)0.0042 (3)0.0033 (3)
C19A0.0274 (5)0.0115 (3)0.0206 (4)0.0031 (3)0.0000 (3)0.0040 (3)
C20A0.0287 (5)0.0129 (3)0.0132 (3)0.0002 (3)0.0037 (3)0.0016 (2)
C21A0.0458 (7)0.0179 (4)0.0168 (4)0.0011 (4)0.0078 (4)0.0030 (3)
C22A0.0279 (5)0.0116 (3)0.0196 (4)0.0008 (3)0.0084 (3)0.0021 (3)
C23A0.0284 (5)0.0146 (3)0.0222 (4)0.0005 (3)0.0085 (3)0.0008 (3)
C24A0.0318 (5)0.0166 (4)0.0220 (4)0.0048 (3)0.0025 (4)0.0007 (3)
S25A0.03634 (14)0.01226 (8)0.02187 (10)0.00008 (8)0.00516 (10)0.00221 (7)
O31A0.0219 (3)0.0198 (3)0.0205 (3)0.0011 (2)0.0032 (3)0.0023 (2)
C32A0.0227 (4)0.0155 (3)0.0200 (4)0.0007 (3)0.0003 (3)0.0053 (3)
O33A0.0307 (4)0.0194 (3)0.0275 (4)0.0045 (3)0.0048 (3)0.0004 (3)
C34A0.0187 (4)0.0155 (3)0.0191 (3)0.0016 (3)0.0007 (3)0.0061 (3)
C35A0.0202 (4)0.0162 (3)0.0227 (4)0.0006 (3)0.0003 (3)0.0044 (3)
C36A0.0179 (4)0.0198 (4)0.0220 (4)0.0027 (3)0.0005 (3)0.0064 (3)
C37A0.0208 (4)0.0190 (3)0.0165 (3)0.0047 (3)0.0019 (3)0.0066 (3)
C38A0.0227 (4)0.0199 (4)0.0192 (4)0.0006 (3)0.0033 (3)0.0043 (3)
C39A0.0203 (4)0.0182 (3)0.0195 (4)0.0005 (3)0.0018 (3)0.0055 (3)
N40A0.0259 (4)0.0261 (4)0.0161 (3)0.0071 (3)0.0016 (3)0.0057 (3)
O41A0.0274 (4)0.0415 (5)0.0192 (3)0.0023 (4)0.0015 (3)0.0053 (3)
O42A0.0479 (6)0.0248 (4)0.0269 (4)0.0061 (4)0.0039 (4)0.0008 (3)
O51A0.0147 (3)0.0126 (2)0.0138 (2)0.00049 (19)0.0045 (2)0.00094 (18)
C52A0.0167 (4)0.0164 (3)0.0216 (4)0.0004 (3)0.0083 (3)0.0000 (3)
O53A0.0261 (4)0.0322 (4)0.0327 (4)0.0010 (3)0.0168 (3)0.0111 (3)
C54A0.0128 (3)0.0153 (3)0.0232 (4)0.0006 (3)0.0046 (3)0.0025 (3)
C55A0.0137 (4)0.0230 (5)0.0675 (10)0.0021 (3)0.0056 (5)0.0107 (5)
C56A0.0123 (4)0.0230 (5)0.0715 (10)0.0029 (3)0.0045 (5)0.0025 (5)
C57A0.0196 (4)0.0232 (4)0.0266 (4)0.0071 (3)0.0046 (3)0.0094 (3)
C58A0.0185 (4)0.0349 (5)0.0233 (4)0.0114 (4)0.0071 (3)0.0069 (4)
C59A0.0138 (4)0.0264 (4)0.0221 (4)0.0039 (3)0.0057 (3)0.0047 (3)
N60A0.0283 (5)0.0321 (5)0.0324 (5)0.0135 (4)0.0104 (4)0.0100 (4)
O61A0.0202 (4)0.0360 (5)0.0638 (8)0.0107 (4)0.0118 (5)0.0053 (5)
C62A0.0593 (8)0.0699 (10)0.0273 (5)0.0380 (8)0.0013 (5)0.0047 (5)
O71A0.0157 (3)0.0160 (2)0.0128 (2)0.0039 (2)0.0043 (2)0.00146 (19)
C72A0.0170 (4)0.0187 (3)0.0146 (3)0.0028 (3)0.0051 (3)0.0019 (3)
O73A0.0186 (3)0.0353 (4)0.0227 (3)0.0097 (3)0.0081 (3)0.0072 (3)
C74A0.0177 (4)0.0156 (3)0.0137 (3)0.0022 (3)0.0037 (3)0.0009 (2)
C75A0.0201 (4)0.0241 (4)0.0168 (3)0.0046 (3)0.0060 (3)0.0037 (3)
C76A0.0223 (4)0.0235 (4)0.0168 (3)0.0013 (3)0.0036 (3)0.0040 (3)
C77A0.0225 (4)0.0147 (3)0.0163 (3)0.0000 (3)0.0009 (3)0.0006 (3)
C78A0.0218 (4)0.0165 (3)0.0174 (3)0.0040 (3)0.0007 (3)0.0015 (3)
C79A0.0197 (4)0.0167 (3)0.0161 (3)0.0036 (3)0.0032 (3)0.0008 (3)
N80A0.0294 (4)0.0209 (4)0.0194 (3)0.0001 (3)0.0055 (3)0.0028 (3)
O81A0.0419 (6)0.0404 (5)0.0216 (4)0.0039 (4)0.0017 (4)0.0120 (4)
C82A0.0424 (5)0.0286 (4)0.0255 (4)0.0128 (4)0.0074 (4)0.0020 (3)
C1B0.0230 (4)0.0127 (3)0.0155 (3)0.0016 (3)0.0038 (3)0.0012 (2)
C2B0.0174 (4)0.0161 (3)0.0179 (3)0.0029 (3)0.0035 (3)0.0013 (3)
C3B0.0169 (4)0.0154 (3)0.0153 (3)0.0020 (3)0.0001 (3)0.0018 (2)
C4B0.0150 (3)0.0178 (3)0.0127 (3)0.0022 (3)0.0014 (2)0.0008 (2)
C5B0.0147 (3)0.0141 (3)0.0148 (3)0.0021 (2)0.0008 (2)0.0011 (2)
C6B0.0112 (3)0.0180 (3)0.0197 (3)0.0028 (3)0.0011 (3)0.0024 (3)
C7B0.0101 (3)0.0169 (3)0.0150 (3)0.0003 (2)0.0001 (2)0.0011 (2)
C8B0.0116 (3)0.0138 (3)0.0123 (3)0.0007 (2)0.0008 (2)0.0003 (2)
C9B0.0130 (3)0.0109 (3)0.0110 (3)0.0004 (2)0.0000 (2)0.0009 (2)
C10B0.0181 (4)0.0115 (3)0.0126 (3)0.0023 (2)0.0001 (2)0.0013 (2)
C11B0.0174 (3)0.0120 (3)0.0125 (3)0.0007 (2)0.0035 (2)0.0023 (2)
C12B0.0142 (3)0.0122 (3)0.0098 (3)0.0007 (2)0.0011 (2)0.0019 (2)
C13B0.0140 (3)0.0131 (3)0.0096 (3)0.0006 (2)0.0012 (2)0.0004 (2)
C14B0.0118 (3)0.0128 (3)0.0113 (3)0.0006 (2)0.0004 (2)0.0001 (2)
C15B0.0134 (3)0.0169 (3)0.0184 (3)0.0029 (3)0.0002 (3)0.0014 (3)
C16B0.0165 (4)0.0156 (3)0.0170 (3)0.0041 (3)0.0016 (3)0.0027 (3)
C17B0.0164 (3)0.0119 (3)0.0106 (3)0.0009 (2)0.0014 (2)0.0005 (2)
C18B0.0222 (4)0.0195 (3)0.0123 (3)0.0021 (3)0.0055 (3)0.0019 (3)
C19B0.0271 (5)0.0166 (3)0.0173 (3)0.0068 (3)0.0042 (3)0.0029 (3)
C20B0.0242 (4)0.0148 (3)0.0113 (3)0.0010 (3)0.0014 (3)0.0012 (2)
C21B0.0272 (5)0.0188 (4)0.0176 (4)0.0020 (3)0.0060 (3)0.0010 (3)
C22B0.0286 (5)0.0138 (3)0.0151 (3)0.0005 (3)0.0034 (3)0.0033 (3)
C23B0.0294 (5)0.0136 (3)0.0173 (3)0.0007 (3)0.0022 (3)0.0002 (3)
C24B0.0330 (5)0.0138 (3)0.0212 (4)0.0027 (3)0.0023 (4)0.0001 (3)
S25B0.03778 (15)0.01445 (9)0.02065 (10)0.00554 (9)0.00050 (10)0.00261 (7)
O31B0.0179 (3)0.0176 (3)0.0178 (3)0.0051 (2)0.0028 (2)0.0015 (2)
C32B0.0183 (4)0.0140 (3)0.0219 (4)0.0026 (3)0.0020 (3)0.0044 (3)
O33B0.0303 (4)0.0156 (3)0.0353 (4)0.0068 (3)0.0078 (3)0.0017 (3)
C34B0.0159 (4)0.0152 (3)0.0184 (3)0.0027 (3)0.0006 (3)0.0058 (3)
C35B0.0169 (4)0.0182 (4)0.0261 (4)0.0046 (3)0.0016 (3)0.0014 (3)
C36B0.0160 (4)0.0210 (4)0.0241 (4)0.0019 (3)0.0006 (3)0.0047 (3)
C37B0.0190 (4)0.0230 (4)0.0157 (3)0.0004 (3)0.0003 (3)0.0068 (3)
C38B0.0253 (5)0.0307 (5)0.0163 (4)0.0107 (4)0.0020 (3)0.0008 (3)
C39B0.0213 (4)0.0273 (4)0.0165 (3)0.0100 (3)0.0013 (3)0.0021 (3)
N40B0.0268 (5)0.0327 (5)0.0190 (4)0.0006 (4)0.0044 (3)0.0044 (3)
O41B0.0206 (4)0.0379 (5)0.0322 (4)0.0055 (3)0.0067 (3)0.0055 (4)
O42B0.0611 (9)0.0875 (13)0.0450 (7)0.0320 (9)0.0267 (7)0.0368 (8)
O51B0.0111 (2)0.0141 (2)0.0116 (2)0.00058 (18)0.00064 (18)0.00238 (18)
C52B0.0127 (3)0.0195 (3)0.0168 (3)0.0003 (3)0.0017 (3)0.0063 (3)
O53B0.0172 (3)0.0474 (5)0.0290 (4)0.0003 (3)0.0051 (3)0.0239 (4)
C54B0.0129 (3)0.0158 (3)0.0156 (3)0.0015 (2)0.0006 (2)0.0037 (2)
C55B0.0120 (4)0.0266 (4)0.0243 (4)0.0017 (3)0.0019 (3)0.0092 (3)
C56B0.0125 (4)0.0247 (4)0.0284 (5)0.0022 (3)0.0022 (3)0.0076 (3)
C57B0.0160 (4)0.0138 (3)0.0206 (4)0.0017 (3)0.0056 (3)0.0022 (3)
C58B0.0185 (4)0.0164 (3)0.0165 (3)0.0011 (3)0.0009 (3)0.0039 (3)
C59B0.0144 (3)0.0167 (3)0.0151 (3)0.0002 (3)0.0011 (3)0.0031 (2)
N60B0.0224 (4)0.0190 (3)0.0299 (4)0.0022 (3)0.0114 (3)0.0060 (3)
O61B0.0178 (4)0.0519 (7)0.0688 (9)0.0015 (4)0.0094 (5)0.0330 (7)
O62B0.0420 (6)0.0389 (5)0.0243 (4)0.0104 (4)0.0050 (4)0.0119 (4)
O71B0.0101 (2)0.0171 (3)0.0135 (2)0.00167 (19)0.00240 (19)0.00137 (19)
C72B0.0133 (3)0.0156 (3)0.0136 (3)0.0030 (2)0.0039 (2)0.0022 (2)
O73B0.0120 (3)0.0319 (4)0.0219 (3)0.0016 (3)0.0052 (2)0.0005 (3)
C74B0.0144 (3)0.0137 (3)0.0130 (3)0.0029 (2)0.0044 (2)0.0019 (2)
C75B0.0164 (4)0.0222 (4)0.0173 (3)0.0045 (3)0.0055 (3)0.0026 (3)
C76B0.0196 (4)0.0222 (4)0.0158 (3)0.0056 (3)0.0030 (3)0.0026 (3)
C77B0.0196 (4)0.0148 (3)0.0149 (3)0.0028 (3)0.0000 (3)0.0020 (2)
C78B0.0177 (4)0.0171 (3)0.0155 (3)0.0005 (3)0.0027 (3)0.0031 (3)
C79B0.0153 (3)0.0168 (3)0.0135 (3)0.0005 (3)0.0045 (3)0.0022 (2)
N80B0.0276 (4)0.0193 (3)0.0160 (3)0.0012 (3)0.0038 (3)0.0023 (3)
O81B0.0385 (5)0.0314 (4)0.0203 (3)0.0051 (4)0.0048 (3)0.0072 (3)
O82B0.0253 (4)0.0365 (5)0.0260 (4)0.0046 (3)0.0040 (3)0.0007 (3)
C1C0.0187 (4)0.0322 (5)0.0116 (3)0.0019 (3)0.0010 (3)0.0014 (3)
C2C0.0154 (4)0.0367 (5)0.0150 (3)0.0008 (3)0.0008 (3)0.0023 (3)
C3C0.0183 (4)0.0313 (5)0.0148 (3)0.0055 (3)0.0021 (3)0.0057 (3)
C4C0.0162 (4)0.0223 (4)0.0212 (4)0.0013 (3)0.0021 (3)0.0034 (3)
C5C0.0149 (4)0.0214 (4)0.0179 (3)0.0009 (3)0.0045 (3)0.0040 (3)
C6C0.0125 (4)0.0216 (4)0.0249 (4)0.0025 (3)0.0049 (3)0.0023 (3)
C7C0.0100 (3)0.0189 (3)0.0221 (4)0.0010 (3)0.0009 (3)0.0015 (3)
C8C0.0128 (3)0.0163 (3)0.0143 (3)0.0010 (2)0.0002 (2)0.0012 (2)
C9C0.0123 (3)0.0188 (3)0.0105 (3)0.0031 (2)0.0006 (2)0.0001 (2)
C10C0.0150 (3)0.0224 (4)0.0113 (3)0.0026 (3)0.0020 (2)0.0018 (3)
C11C0.0188 (4)0.0211 (4)0.0107 (3)0.0068 (3)0.0004 (3)0.0020 (3)
C12C0.0210 (4)0.0152 (3)0.0109 (3)0.0041 (3)0.0020 (3)0.0035 (2)
C13C0.0226 (4)0.0140 (3)0.0125 (3)0.0017 (3)0.0004 (3)0.0028 (2)
C14C0.0166 (4)0.0149 (3)0.0146 (3)0.0007 (3)0.0030 (3)0.0019 (2)
C15C0.0190 (4)0.0228 (4)0.0224 (4)0.0030 (3)0.0072 (3)0.0021 (3)
C16C0.0278 (5)0.0241 (4)0.0196 (4)0.0086 (4)0.0072 (3)0.0011 (3)
C17C0.0293 (5)0.0149 (3)0.0138 (3)0.0056 (3)0.0014 (3)0.0017 (3)
C18C0.0283 (5)0.0197 (4)0.0185 (4)0.0037 (3)0.0037 (3)0.0051 (3)
C19C0.0243 (5)0.0270 (4)0.0140 (3)0.0016 (3)0.0065 (3)0.0011 (3)
C20C0.0469 (7)0.0158 (4)0.0176 (4)0.0081 (4)0.0027 (4)0.0004 (3)
C21C0.0614 (9)0.0182 (4)0.0225 (5)0.0067 (5)0.0017 (5)0.0010 (3)
C22C0.0434 (7)0.0231 (4)0.0199 (4)0.0150 (4)0.0019 (4)0.0042 (3)
C23C0.0348 (6)0.0263 (5)0.0150 (4)0.0085 (4)0.0018 (4)0.0020 (3)
C24C0.0406 (6)0.0279 (5)0.0166 (4)0.0113 (4)0.0010 (4)0.0065 (3)
S25C0.03528 (14)0.02368 (11)0.01677 (9)0.00023 (10)0.00252 (9)0.00354 (8)
O31C0.0214 (3)0.0360 (4)0.0167 (3)0.0112 (3)0.0009 (3)0.0062 (3)
C32C0.0170 (4)0.0224 (4)0.0177 (4)0.0001 (3)0.0009 (3)0.0066 (3)
O33C0.0347 (5)0.0430 (5)0.0172 (3)0.0128 (4)0.0008 (3)0.0079 (3)
C34C0.0144 (3)0.0172 (3)0.0168 (3)0.0018 (3)0.0029 (3)0.0055 (3)
C35C0.0201 (4)0.0214 (4)0.0178 (4)0.0024 (3)0.0056 (3)0.0051 (3)
C36C0.0196 (4)0.0197 (4)0.0199 (4)0.0032 (3)0.0063 (3)0.0031 (3)
C37C0.0145 (3)0.0150 (3)0.0188 (3)0.0006 (3)0.0040 (3)0.0021 (3)
C38C0.0146 (3)0.0187 (3)0.0175 (3)0.0008 (3)0.0036 (3)0.0050 (3)
C39C0.0131 (3)0.0194 (3)0.0175 (3)0.0004 (3)0.0023 (3)0.0064 (3)
N40C0.0184 (4)0.0197 (3)0.0214 (3)0.0019 (3)0.0054 (3)0.0014 (3)
O41C0.0345 (5)0.0363 (5)0.0301 (4)0.0198 (4)0.0059 (4)0.0002 (4)
O42C0.0227 (4)0.0285 (4)0.0187 (3)0.0015 (3)0.0031 (3)0.0006 (3)
O51C0.0190 (3)0.0152 (2)0.0112 (2)0.0045 (2)0.0023 (2)0.00312 (19)
C52C0.0218 (4)0.0221 (4)0.0147 (3)0.0087 (3)0.0034 (3)0.0066 (3)
O53C0.0292 (5)0.0513 (6)0.0316 (4)0.0202 (4)0.0094 (4)0.0296 (5)
C54C0.0188 (4)0.0159 (3)0.0117 (3)0.0066 (3)0.0013 (3)0.0029 (2)
C55C0.0197 (4)0.0213 (4)0.0134 (3)0.0073 (3)0.0017 (3)0.0026 (3)
C56C0.0168 (4)0.0185 (3)0.0141 (3)0.0037 (3)0.0009 (3)0.0001 (3)
C57C0.0183 (4)0.0130 (3)0.0116 (3)0.0022 (2)0.0012 (2)0.0006 (2)
C58C0.0191 (4)0.0171 (3)0.0107 (3)0.0032 (3)0.0006 (2)0.0018 (2)
C59C0.0174 (4)0.0194 (3)0.0125 (3)0.0042 (3)0.0000 (3)0.0029 (3)
N60C0.0230 (4)0.0147 (3)0.0145 (3)0.0018 (3)0.0021 (3)0.0010 (2)
O61C0.0225 (4)0.0342 (4)0.0293 (4)0.0073 (3)0.0018 (3)0.0044 (3)
O62C0.0311 (4)0.0214 (3)0.0159 (3)0.0020 (3)0.0021 (3)0.0050 (2)
O71C0.0110 (3)0.0192 (3)0.0213 (3)0.0019 (2)0.0017 (2)0.0041 (2)
C72C0.0131 (3)0.0123 (3)0.0232 (4)0.0025 (2)0.0028 (3)0.0001 (3)
O73C0.0117 (3)0.0251 (4)0.0407 (5)0.0019 (2)0.0042 (3)0.0093 (3)
C74C0.0142 (3)0.0122 (3)0.0205 (4)0.0020 (2)0.0038 (3)0.0004 (3)
C75C0.0171 (4)0.0206 (4)0.0278 (5)0.0023 (3)0.0061 (3)0.0061 (3)
C76C0.0222 (4)0.0208 (4)0.0275 (5)0.0013 (3)0.0058 (4)0.0067 (3)
C77C0.0215 (4)0.0144 (3)0.0230 (4)0.0005 (3)0.0007 (3)0.0011 (3)
C78C0.0165 (4)0.0244 (4)0.0257 (4)0.0008 (3)0.0021 (3)0.0030 (3)
C79C0.0141 (4)0.0251 (4)0.0242 (4)0.0001 (3)0.0036 (3)0.0050 (3)
N80C0.0298 (5)0.0226 (4)0.0292 (5)0.0031 (3)0.0021 (4)0.0051 (3)
O81C0.0400 (6)0.0638 (9)0.0531 (8)0.0040 (6)0.0018 (6)0.0390 (7)
O82C0.0275 (4)0.0251 (4)0.0420 (5)0.0027 (3)0.0079 (4)0.0048 (4)
C1D0.0210 (4)0.0235 (4)0.0132 (3)0.0039 (3)0.0004 (3)0.0006 (3)
C2D0.0177 (4)0.0238 (4)0.0166 (3)0.0048 (3)0.0006 (3)0.0006 (3)
C3D0.0209 (4)0.0214 (4)0.0165 (3)0.0078 (3)0.0045 (3)0.0027 (3)
C4D0.0185 (4)0.0161 (3)0.0222 (4)0.0044 (3)0.0045 (3)0.0014 (3)
C5D0.0187 (4)0.0160 (3)0.0178 (3)0.0036 (3)0.0071 (3)0.0032 (3)
C6D0.0170 (4)0.0150 (3)0.0247 (4)0.0005 (3)0.0090 (3)0.0045 (3)
C7D0.0125 (3)0.0123 (3)0.0224 (4)0.0006 (2)0.0059 (3)0.0002 (3)
C8D0.0105 (3)0.0118 (3)0.0172 (3)0.0002 (2)0.0037 (2)0.0003 (2)
C9D0.0112 (3)0.0136 (3)0.0129 (3)0.0003 (2)0.0037 (2)0.0005 (2)
C10D0.0178 (4)0.0170 (3)0.0127 (3)0.0030 (3)0.0052 (3)0.0006 (2)
C11D0.0135 (3)0.0159 (3)0.0116 (3)0.0025 (2)0.0011 (2)0.0014 (2)
C12D0.0108 (3)0.0129 (3)0.0117 (3)0.0021 (2)0.0017 (2)0.0025 (2)
C13D0.0103 (3)0.0108 (3)0.0139 (3)0.0006 (2)0.0005 (2)0.0017 (2)
C14D0.0098 (3)0.0110 (3)0.0178 (3)0.0011 (2)0.0005 (2)0.0014 (2)
C15D0.0115 (3)0.0161 (3)0.0276 (4)0.0028 (3)0.0035 (3)0.0006 (3)
C16D0.0139 (4)0.0175 (3)0.0226 (4)0.0002 (3)0.0056 (3)0.0009 (3)
C17D0.0132 (3)0.0127 (3)0.0150 (3)0.0002 (2)0.0011 (2)0.0016 (2)
C18D0.0159 (4)0.0134 (3)0.0189 (3)0.0013 (2)0.0043 (3)0.0029 (3)
C19D0.0265 (5)0.0210 (4)0.0163 (3)0.0039 (3)0.0105 (3)0.0010 (3)
C20D0.0223 (4)0.0128 (3)0.0176 (3)0.0012 (3)0.0004 (3)0.0006 (3)
C21D0.0285 (5)0.0172 (4)0.0227 (4)0.0060 (3)0.0002 (4)0.0019 (3)
C22D0.0288 (5)0.0194 (4)0.0196 (4)0.0050 (3)0.0032 (3)0.0025 (3)
C23D0.0353 (6)0.0250 (4)0.0159 (4)0.0053 (4)0.0018 (4)0.0029 (3)
C24D0.0527 (8)0.0323 (6)0.0194 (4)0.0131 (6)0.0067 (5)0.0045 (4)
S25D0.0607 (2)0.02159 (11)0.01541 (10)0.00607 (12)0.00009 (11)0.00603 (8)
O31D0.0233 (3)0.0235 (3)0.0170 (3)0.0117 (3)0.0024 (2)0.0027 (2)
C32D0.0177 (4)0.0210 (4)0.0197 (4)0.0055 (3)0.0020 (3)0.0004 (3)
O33D0.0382 (5)0.0464 (6)0.0217 (4)0.0217 (5)0.0115 (4)0.0095 (4)
C34D0.0130 (3)0.0152 (3)0.0181 (3)0.0022 (2)0.0026 (3)0.0013 (3)
C35D0.0184 (4)0.0207 (4)0.0218 (4)0.0057 (3)0.0091 (3)0.0038 (3)
C36D0.0174 (4)0.0198 (4)0.0219 (4)0.0057 (3)0.0087 (3)0.0030 (3)
C37D0.0142 (3)0.0133 (3)0.0186 (3)0.0014 (2)0.0022 (3)0.0007 (2)
C38D0.0179 (4)0.0181 (3)0.0164 (3)0.0039 (3)0.0035 (3)0.0029 (3)
C39D0.0155 (4)0.0183 (3)0.0173 (3)0.0040 (3)0.0025 (3)0.0037 (3)
N40D0.0229 (4)0.0194 (3)0.0224 (4)0.0065 (3)0.0044 (3)0.0017 (3)
O41D0.0518 (7)0.0401 (5)0.0292 (4)0.0324 (5)0.0152 (4)0.0074 (4)
O42D0.0470 (6)0.0304 (4)0.0207 (4)0.0169 (4)0.0009 (4)0.0002 (3)
O51D0.0096 (2)0.0153 (2)0.0125 (2)0.00187 (18)0.00210 (18)0.00295 (18)
C52D0.0112 (3)0.0210 (4)0.0184 (3)0.0040 (3)0.0030 (3)0.0075 (3)
O53D0.0169 (4)0.0467 (6)0.0480 (6)0.0150 (4)0.0119 (4)0.0352 (5)
C54D0.0101 (3)0.0158 (3)0.0138 (3)0.0016 (2)0.0005 (2)0.0028 (2)
C55D0.0113 (3)0.0228 (4)0.0181 (3)0.0036 (3)0.0022 (3)0.0079 (3)
C56D0.0110 (3)0.0223 (4)0.0171 (3)0.0006 (3)0.0013 (3)0.0056 (3)
C57D0.0134 (3)0.0144 (3)0.0134 (3)0.0028 (2)0.0004 (2)0.0015 (2)
C58D0.0140 (3)0.0131 (3)0.0153 (3)0.0002 (2)0.0014 (2)0.0017 (2)
C59D0.0114 (3)0.0146 (3)0.0154 (3)0.0015 (2)0.0003 (2)0.0019 (2)
N60D0.0175 (3)0.0176 (3)0.0154 (3)0.0050 (2)0.0001 (2)0.0022 (2)
O61D0.0170 (3)0.0364 (4)0.0266 (4)0.0060 (3)0.0027 (3)0.0103 (3)
O62D0.0260 (4)0.0230 (3)0.0241 (3)0.0019 (3)0.0011 (3)0.0109 (3)
O71D0.0123 (3)0.0130 (2)0.0226 (3)0.00135 (19)0.0031 (2)0.0028 (2)
C72D0.0129 (3)0.0129 (3)0.0186 (3)0.0002 (2)0.0006 (3)0.0029 (2)
O73D0.0132 (3)0.0253 (3)0.0275 (4)0.0038 (2)0.0000 (3)0.0016 (3)
C74D0.0146 (3)0.0138 (3)0.0168 (3)0.0002 (2)0.0013 (3)0.0026 (2)
C75D0.0157 (4)0.0232 (4)0.0224 (4)0.0017 (3)0.0051 (3)0.0038 (3)
C76D0.0220 (4)0.0248 (4)0.0211 (4)0.0041 (3)0.0064 (3)0.0044 (3)
C77D0.0241 (4)0.0162 (3)0.0160 (3)0.0047 (3)0.0000 (3)0.0023 (3)
C78D0.0198 (4)0.0176 (3)0.0233 (4)0.0030 (3)0.0052 (3)0.0006 (3)
C79D0.0174 (4)0.0168 (3)0.0213 (4)0.0043 (3)0.0031 (3)0.0016 (3)
N80D0.0323 (5)0.0191 (3)0.0184 (3)0.0078 (3)0.0018 (3)0.0019 (3)
O81D0.0440 (6)0.0321 (4)0.0234 (4)0.0133 (4)0.0041 (4)0.0079 (3)
O82D0.0319 (5)0.0317 (4)0.0303 (4)0.0051 (4)0.0105 (4)0.0007 (3)
C1010.0252 (5)0.0211 (4)0.0339 (5)0.0008 (4)0.0011 (4)0.0011 (4)
C1020.0172 (4)0.0201 (4)0.0251 (4)0.0012 (3)0.0022 (3)0.0043 (3)
O1030.0228 (4)0.0334 (5)0.0741 (9)0.0032 (4)0.0197 (5)0.0050 (5)
O1040.0145 (3)0.0159 (3)0.0418 (5)0.0009 (2)0.0022 (3)0.0001 (3)
C1050.0178 (4)0.0153 (4)0.0538 (8)0.0008 (3)0.0093 (5)0.0026 (4)
C1060.0172 (4)0.0218 (4)0.0537 (8)0.0041 (3)0.0052 (5)0.0001 (5)
Geometric parameters (Å, º) top
C1A—C2A1.5262 (18)C11C—C12C1.5360 (18)
C1A—C10A1.5439 (19)C11C—H11C10.9900
C1A—H1A10.9900C11C—H11C20.9900
C1A—H1A20.9900C12C—O51C1.4652 (14)
C2A—C3A1.5179 (18)C12C—C13C1.5307 (19)
C2A—H2A10.9900C12C—H12C11.0000
C2A—H2A20.9900C13C—C18C1.5427 (16)
C3A—O31A1.4694 (16)C13C—C14C1.5460 (19)
C3A—C4A1.514 (2)C13C—C17C1.5575 (19)
C3A—H3A11.0000C14C—C15C1.5329 (18)
C4A—C5A1.5435 (17)C14C—H14C11.0000
C4A—H4A10.9900C15C—C16C1.543 (2)
C4A—H4A20.9900C15C—H15C10.9900
C5A—C6A1.531 (2)C15C—H15C20.9900
C5A—C10A1.5499 (18)C16C—C17C1.554 (2)
C5A—H5A11.0000C16C—H16C10.9900
C6A—C7A1.5262 (19)C16C—H16C20.9900
C6A—H6A10.9900C17C—C20C1.539 (2)
C6A—H6A20.9900C17C—H17C11.0000
C7A—O71A1.4676 (15)C18C—H18C10.9800
C7A—C8A1.5273 (16)C18C—H18C20.9800
C7A—H7A11.0000C18C—H18C30.9800
C8A—C14A1.5317 (19)C19C—H19C10.9800
C8A—C9A1.5487 (18)C19C—H19C20.9800
C8A—H8A11.0000C19C—H19C30.9800
C9A—C11A1.5340 (17)C20C—C21C1.523 (3)
C9A—C10A1.5594 (19)C20C—C22C1.543 (2)
C9A—H9A11.0000C20C—H20C11.0000
C10A—C19A1.5434 (16)C21C—H21C10.9800
C11A—C12A1.5274 (19)C21C—H21C20.9800
C11A—H11A10.9900C21C—H21C30.9800
C11A—H11A20.9900C22C—C23C1.5272 (19)
C12A—O51A1.4665 (14)C22C—H22C10.9900
C12A—C13A1.5305 (18)C22C—H22C20.9900
C12A—H12A11.0000C23C—C24C1.517 (2)
C13A—C18A1.5448 (16)C23C—H23C10.9900
C13A—C14A1.5492 (17)C23C—H23C20.9900
C13A—C17A1.5497 (19)C24C—S25C1.8140 (17)
C14A—C15A1.5361 (17)C24C—H24C10.9900
C14A—H14A11.0000C24C—H24C20.9900
C15A—C16A1.5515 (18)S25C—S25D2.031 (2)
C15A—H15A10.9900O31C—C32C1.3308 (15)
C15A—H15A20.9900C32C—O33C1.2053 (17)
C16A—C17A1.5545 (18)C32C—C34C1.4971 (17)
C16A—H16A10.9900C34C—C35C1.3958 (16)
C16A—H16A20.9900C34C—C39C1.3967 (19)
C17A—C20A1.5399 (17)C35C—C36C1.3914 (18)
C17A—H17A11.0000C35C—H35C10.9500
C18A—H18A10.9800C36C—C37C1.3863 (19)
C18A—H18A20.9800C36C—H36C10.9500
C18A—H18A30.9800C37C—C38C1.3896 (16)
C19A—H19A10.9800C37C—N40C1.4675 (17)
C19A—H19A20.9800C38C—C39C1.3886 (17)
C19A—H19A30.9800C38C—H38C10.9500
C20A—C21A1.531 (2)C39C—H39C10.9500
C20A—C22A1.544 (2)N40C—O41C1.2226 (15)
C20A—H20A11.0000N40C—O42C1.2271 (17)
C21A—H21A10.9800O51C—C52C1.3317 (17)
C21A—H21A20.9800C52C—O53C1.2074 (14)
C21A—H21A30.9800C52C—C54C1.4975 (17)
C22A—C23A1.5304 (18)C54C—C59C1.3962 (16)
C22A—H22A10.9900C54C—C55C1.399 (2)
C22A—H22A20.9900C55C—C56C1.3904 (16)
C23A—C24A1.520 (2)C55C—H55C10.9500
C23A—H23A10.9900C56C—C57C1.3870 (16)
C23A—H23A20.9900C56C—H56C10.9500
C24A—S25A1.8187 (17)C57C—C58C1.3864 (19)
C24A—H24A10.9900C57C—N60C1.4680 (15)
C24A—H24A20.9900C58C—C59C1.3939 (16)
S25A—S25B2.0388 (18)C58C—H58C10.9500
O31A—C32A1.3377 (17)C59C—H59C10.9500
C32A—O33A1.2121 (16)N60C—O61C1.2193 (18)
C32A—C34A1.4972 (18)N60C—O62C1.2305 (14)
C34A—C35A1.3933 (18)O71C—C72C1.3331 (14)
C34A—C39A1.3996 (18)C72C—O73C1.2099 (17)
C35A—C36A1.3864 (18)C72C—C74C1.4978 (16)
C35A—H35A10.9500C74C—C75C1.3925 (16)
C36A—C37A1.3837 (18)C74C—C79C1.3942 (19)
C36A—H36A10.9500C75C—C76C1.3885 (18)
C37A—C38A1.3897 (19)C75C—H75C10.9500
C37A—N40A1.4722 (17)C76C—C77C1.384 (2)
C38A—C39A1.3900 (18)C76C—H76C10.9500
C38A—H38A10.9500C77C—C78C1.3814 (17)
C39A—H39A10.9500C77C—N80C1.4788 (12)
N40A—O41A1.2211 (17)C78C—C79C1.3886 (18)
N40A—O42A1.2268 (19)C78C—H78C10.9500
O51A—C52A1.3348 (17)C79C—H79C10.9500
C52A—O53A1.2096 (15)N80C—O81C1.2204 (11)
C52A—C54A1.5000 (17)N80C—O82C1.2215 (14)
C54A—C55A1.396 (2)C1D—C2D1.5273 (17)
C54A—C59A1.3981 (16)C1D—C10D1.549 (2)
C55A—C56A1.385 (2)C1D—H1D10.9900
C55A—H55A10.9500C1D—H1D20.9900
C56A—C57A1.386 (2)C2D—C3D1.512 (2)
C56A—H56A10.9500C2D—H2D10.9900
C57A—C58A1.388 (2)C2D—H2D20.9900
C57A—N60A1.4729 (19)C3D—O31D1.4636 (15)
C58A—C59A1.3890 (17)C3D—C4D1.515 (2)
C58A—H58A10.9500C3D—H3D11.0000
C59A—H59A10.9500C4D—C5D1.5377 (16)
N60A—C62A1.222 (2)C4D—H4D10.9900
N60A—O61A1.2283 (19)C4D—H4D20.9900
O71A—C72A1.3376 (15)C5D—C6D1.537 (2)
C72A—O73A1.2135 (16)C5D—C10D1.5540 (19)
C72A—C74A1.4921 (16)C5D—H5D11.0000
C74A—C79A1.3929 (17)C6D—C7D1.5225 (19)
C74A—C75A1.3979 (17)C6D—H6D10.9900
C75A—C76A1.3853 (17)C6D—H6D20.9900
C75A—H75A10.9500C7D—O71D1.4641 (14)
C76A—C77A1.3857 (18)C7D—C8D1.5264 (18)
C76A—H76A10.9500C7D—H7D11.0000
C77A—C78A1.3848 (18)C8D—C14D1.5224 (18)
C77A—N80A1.4686 (17)C8D—C9D1.5431 (18)
C78A—C79A1.3935 (17)C8D—H8D11.0000
C78A—H78A10.9500C9D—C11D1.5397 (18)
C79A—H79A10.9500C9D—C10D1.5595 (18)
N80A—O81A1.2239 (18)C9D—H9D11.0000
N80A—C82A1.2242 (17)C10D—C19D1.5407 (16)
C1B—C2B1.5268 (18)C11D—C12D1.5363 (17)
C1B—C10B1.5392 (18)C11D—H11D10.9900
C1B—H1B10.9900C11D—H11D20.9900
C1B—H1B20.9900C12D—O51D1.4652 (13)
C2B—C3B1.5141 (17)C12D—C13D1.5347 (18)
C2B—H2B10.9900C12D—H12D11.0000
C2B—H2B20.9900C13D—C18D1.5397 (15)
C3B—O31B1.4608 (16)C13D—C14D1.5427 (18)
C3B—C4B1.5171 (17)C13D—C17D1.5605 (18)
C3B—H3B11.0000C14D—C15D1.5266 (18)
C4B—C5B1.5402 (17)C14D—H14D11.0000
C4B—H4B10.9900C15D—C16D1.5444 (18)
C4B—H4B20.9900C15D—H15D10.9900
C5B—C6B1.5362 (17)C15D—H15D20.9900
C5B—C10B1.5512 (17)C16D—C17D1.5561 (18)
C5B—H5B11.0000C16D—H16D10.9900
C6B—C7B1.5244 (19)C16D—H16D20.9900
C6B—H6B10.9900C17D—C20D1.5404 (19)
C6B—H6B20.9900C17D—H17D11.0000
C7B—O71B1.4582 (14)C18D—H18D10.9800
C7B—C8B1.5243 (17)C18D—H18D20.9800
C7B—H7B11.0000C18D—H18D30.9800
C8B—C14B1.5226 (18)C19D—H19D10.9800
C8B—C9B1.5452 (17)C19D—H19D20.9800
C8B—H8B11.0000C19D—H19D30.9800
C9B—C11B1.5381 (16)C20D—C21D1.5291 (19)
C9B—C10B1.5584 (19)C20D—C22D1.542 (2)
C9B—H9B11.0000C20D—H20D11.0000
C10B—C19B1.5449 (16)C21D—H21D10.9800
C11B—C12B1.5316 (19)C21D—H21D20.9800
C11B—H11B10.9900C21D—H21D30.9800
C11B—H11B20.9900C22D—C23D1.534 (2)
C12B—O51B1.4617 (14)C22D—H22D10.9900
C12B—C13B1.5339 (17)C22D—H22D20.9900
C12B—H12B11.0000C23D—C24D1.520 (2)
C13B—C18B1.5368 (16)C23D—H23D10.9900
C13B—C14B1.5453 (16)C23D—H23D20.9900
C13B—C17B1.5590 (19)C24D—S25D1.830 (2)
C14B—C15B1.5329 (16)C24D—H24D10.9900
C14B—H14B11.0000C24D—H24D20.9900
C15B—C16B1.5489 (17)O31D—C32D1.3338 (15)
C15B—H15B10.9900C32D—O33D1.2062 (18)
C15B—H15B20.9900C32D—C34D1.4962 (17)
C16B—C17B1.5522 (18)C34D—C35D1.3920 (16)
C16B—H16B10.9900C34D—C39D1.3967 (18)
C16B—H16B20.9900C35D—C36D1.3887 (17)
C17B—C20B1.5349 (16)C35D—H35D10.9500
C17B—H17B11.0000C36D—C37D1.3833 (18)
C18B—H18B10.9800C36D—H36D10.9500
C18B—H18B20.9800C37D—C38D1.3886 (16)
C18B—H18B30.9800C37D—N40D1.4663 (16)
C19B—H19B10.9800C38D—C39D1.3847 (16)
C19B—H19B20.9800C38D—H38D10.9500
C19B—H19B30.9800C39D—H39D10.9500
C20B—C21B1.531 (2)N40D—O41D1.2229 (15)
C20B—C22B1.546 (2)N40D—O42D1.2264 (18)
C20B—H20B11.0000O51D—C52D1.3366 (16)
C21B—H21B10.9800C52D—O53D1.2085 (14)
C21B—H21B20.9800C52D—C54D1.4923 (15)
C21B—H21B30.9800C54D—C55D1.3960 (18)
C22B—C23B1.5284 (18)C54D—C59D1.3967 (15)
C22B—H22B10.9900C55D—C56D1.3912 (15)
C22B—H22B20.9900C55D—H55D10.9500
C23B—C24B1.521 (2)C56D—C57D1.3825 (15)
C23B—H23B10.9900C56D—H56D10.9500
C23B—H23B20.9900C57D—C58D1.3891 (18)
C24B—S25B1.8234 (18)C57D—N60D1.4731 (15)
C24B—H24B10.9900C58D—C59D1.3888 (15)
C24B—H24B20.9900C58D—H58D10.9500
O31B—C32B1.3354 (15)C59D—H59D10.9500
C32B—O33B1.2106 (16)N60D—O61D1.2158 (17)
C32B—C34B1.4948 (18)N60D—O62D1.2298 (14)
C34B—C35B1.3947 (18)O71D—C72D1.3326 (14)
C34B—C39B1.3947 (17)C72D—O73D1.2132 (16)
C35B—C36B1.3872 (18)C72D—C74D1.4946 (16)
C35B—H35B10.9500C74D—C75D1.3923 (16)
C36B—C37B1.3794 (18)C74D—C79D1.3980 (19)
C36B—H36B10.9500C75D—C76D1.3971 (18)
C37B—C38B1.3880 (19)C75D—H75D10.9500
C37B—N40B1.4723 (18)C76D—C77D1.382 (2)
C38B—C39B1.3901 (19)C76D—H76D10.9500
C38B—H38B10.9500C77D—C78D1.3860 (17)
C39B—H39B10.9500C77D—N80D1.4671 (17)
N40B—O41B1.2175 (18)C78D—C79D1.3888 (17)
N40B—O42B1.219 (2)C78D—H78D10.9500
O51B—C52B1.3364 (17)C79D—H79D10.9500
C52B—O53B1.2081 (14)N80D—O81D1.2232 (17)
C52B—C54B1.4984 (16)N80D—O82D1.225 (2)
C54B—C59B1.3920 (15)C101—C1021.504 (2)
C54B—C55B1.4009 (19)C101—H101A0.9800
C55B—C56B1.3938 (17)C101—H101B0.9800
C55B—H55B10.9500C101—H101C0.9800
C56B—C57B1.3803 (17)C102—O1031.2032 (18)
C56B—H56B10.9500C102—O1041.3221 (16)
C57B—C58B1.3853 (19)O104—C1051.4445 (19)
C57B—N60B1.4755 (16)C105—C1061.496 (2)
C58B—C59B1.3933 (15)C105—H105A0.9900
C58B—H58B10.9500C105—H105B0.9900
C59B—H59B10.9500C106—H106A0.9800
N60B—O61B1.2199 (19)C106—H106B0.9800
N60B—O62B1.2256 (18)C106—H106C0.9800
O71B—C72B1.3332 (14)C201—C2021.5326 (13)
C72B—O73B1.2114 (16)C201—H201A0.9800
C72B—C74B1.4936 (16)C201—H201B0.9800
C74B—C75B1.3909 (16)C201—H201C0.9800
C74B—C79B1.3967 (18)C202—O2031.2284 (14)
C75B—C76B1.3862 (17)C202—O2041.3572 (13)
C75B—H75B10.9500O204—C2051.4324 (13)
C76B—C77B1.3851 (19)C205—C2061.5329 (16)
C76B—H76B10.9500C205—H205A0.9900
C77B—C78B1.3872 (17)C205—H205B0.9900
C77B—N80B1.4715 (16)C206—H206A0.9800
C78B—C79B1.3924 (16)C206—H206B0.9800
C78B—H78B10.9500C206—H206C0.9800
C79B—H79B10.9500C211—C2121.5301 (13)
N80B—O81B1.2271 (16)C211—H211A0.9800
N80B—O82B1.2273 (19)C211—H211B0.9800
C1C—C2C1.5273 (19)C211—H211C0.9800
C1C—C10C1.5433 (19)C212—O2131.2275 (12)
C1C—H1C10.9900C212—O2141.3620 (16)
C1C—H1C20.9900O214—C2151.4349 (14)
C2C—C3C1.518 (2)C215—C2161.5298 (14)
C2C—H2C10.9900C215—H215A0.9900
C2C—H2C20.9900C215—H215B0.9900
C3C—O31C1.4721 (16)C216—H216A0.9800
C3C—C4C1.5112 (19)C216—H216B0.9800
C3C—H3C11.0000C216—H216C0.9800
C4C—C5C1.5379 (17)C301—C3021.5294 (15)
C4C—H4C10.9900C301—H301A0.9800
C4C—H4C20.9900C301—H301B0.9800
C5C—C6C1.5331 (19)C301—H301C0.9800
C5C—C10C1.5540 (19)C302—C3031.5307 (16)
C5C—H5C11.0000C302—H302A0.9900
C6C—C7C1.5270 (19)C302—H302B0.9900
C6C—H6C10.9900C303—C3041.5287 (14)
C6C—H6C20.9900C303—H303A0.9900
C7C—O71C1.4660 (15)C303—H303B0.9900
C7C—C8C1.5282 (18)C304—C3051.5276 (16)
C7C—H7C11.0000C304—H304A0.9900
C8C—C14C1.5182 (18)C304—H304B0.9900
C8C—C9C1.5424 (18)C305—C3061.5299 (14)
C8C—H8C11.0000C305—H305A0.9900
C9C—C11C1.5405 (18)C305—H305B0.9900
C9C—C10C1.5620 (18)C306—H306A0.9800
C9C—H9C11.0000C306—H306B0.9800
C10C—C19C1.5403 (17)C306—H306C0.9800
C2A—C1A—C10A114.14 (9)C11C—C9C—H9C1107.3
C2A—C1A—H1A1108.7C8C—C9C—H9C1107.3
C10A—C1A—H1A1108.7C10C—C9C—H9C1107.3
C2A—C1A—H1A2108.7C19C—C10C—C1C105.83 (10)
C10A—C1A—H1A2108.7C19C—C10C—C5C109.85 (9)
H1A1—C1A—H1A2107.6C1C—C10C—C5C107.57 (9)
C3A—C2A—C1A109.45 (11)C19C—C10C—C9C111.14 (10)
C3A—C2A—H2A1109.8C1C—C10C—C9C113.43 (8)
C1A—C2A—H2A1109.8C5C—C10C—C9C108.91 (8)
C3A—C2A—H2A2109.8C12C—C11C—C9C115.86 (8)
C1A—C2A—H2A2109.8C12C—C11C—H11C1108.3
H2A1—C2A—H2A2108.2C9C—C11C—H11C1108.3
O31A—C3A—C4A105.55 (9)C12C—C11C—H11C2108.3
O31A—C3A—C2A110.72 (10)C9C—C11C—H11C2108.3
C4A—C3A—C2A111.70 (8)H11C1—C11C—H11C2107.4
O31A—C3A—H3A1109.6O51C—C12C—C13C107.54 (9)
C4A—C3A—H3A1109.6O51C—C12C—C11C110.11 (10)
C2A—C3A—H3A1109.6C13C—C12C—C11C112.48 (8)
C3A—C4A—C5A111.52 (9)O51C—C12C—H12C1108.9
C3A—C4A—H4A1109.3C13C—C12C—H12C1108.9
C5A—C4A—H4A1109.3C11C—C12C—H12C1108.9
C3A—C4A—H4A2109.3C12C—C13C—C18C108.21 (9)
C5A—C4A—H4A2109.3C12C—C13C—C14C108.09 (8)
H4A1—C4A—H4A2108.0C18C—C13C—C14C112.95 (10)
C6A—C5A—C4A112.20 (9)C12C—C13C—C17C117.34 (8)
C6A—C5A—C10A111.29 (8)C18C—C13C—C17C110.47 (10)
C4A—C5A—C10A112.67 (10)C14C—C13C—C17C99.68 (8)
C6A—C5A—H5A1106.7C8C—C14C—C15C118.09 (9)
C4A—C5A—H5A1106.7C8C—C14C—C13C113.34 (8)
C10A—C5A—H5A1106.7C15C—C14C—C13C103.92 (8)
C7A—C6A—C5A114.72 (8)C8C—C14C—H14C1107.0
C7A—C6A—H6A1108.6C15C—C14C—H14C1107.0
C5A—C6A—H6A1108.6C13C—C14C—H14C1107.0
C7A—C6A—H6A2108.6C14C—C15C—C16C104.00 (10)
C5A—C6A—H6A2108.6C14C—C15C—H15C1111.0
H6A1—C6A—H6A2107.6C16C—C15C—H15C1111.0
O71A—C7A—C6A110.02 (9)C14C—C15C—H15C2111.0
O71A—C7A—C8A108.44 (9)C16C—C15C—H15C2111.0
C6A—C7A—C8A113.09 (8)H15C1—C15C—H15C2109.0
O71A—C7A—H7A1108.4C15C—C16C—C17C106.90 (9)
C6A—C7A—H7A1108.4C15C—C16C—H16C1110.3
C8A—C7A—H7A1108.4C17C—C16C—H16C1110.3
C7A—C8A—C14A113.96 (7)C15C—C16C—H16C2110.3
C7A—C8A—C9A113.31 (8)C17C—C16C—H16C2110.3
C14A—C8A—C9A108.50 (7)H16C1—C16C—H16C2108.6
C7A—C8A—H8A1106.9C20C—C17C—C16C112.51 (10)
C14A—C8A—H8A1106.9C20C—C17C—C13C119.31 (8)
C9A—C8A—H8A1106.9C16C—C17C—C13C102.97 (9)
C11A—C9A—C8A110.50 (8)C20C—C17C—H17C1107.1
C11A—C9A—C10A112.06 (7)C16C—C17C—H17C1107.1
C8A—C9A—C10A112.28 (7)C13C—C17C—H17C1107.1
C11A—C9A—H9A1107.2C13C—C18C—H18C1109.5
C8A—C9A—H9A1107.2C13C—C18C—H18C2109.5
C10A—C9A—H9A1107.2H18C1—C18C—H18C2109.5
C19A—C10A—C1A106.58 (9)C13C—C18C—H18C3109.5
C19A—C10A—C5A109.70 (10)H18C1—C18C—H18C3109.5
C1A—C10A—C5A107.98 (8)H18C2—C18C—H18C3109.5
C19A—C10A—C9A111.75 (8)C10C—C19C—H19C1109.5
C1A—C10A—C9A112.36 (8)C10C—C19C—H19C2109.5
C5A—C10A—C9A108.39 (7)H19C1—C19C—H19C2109.5
C12A—C11A—C9A115.53 (7)C10C—C19C—H19C3109.5
C12A—C11A—H11A1108.4H19C1—C19C—H19C3109.5
C9A—C11A—H11A1108.4H19C2—C19C—H19C3109.5
C12A—C11A—H11A2108.4C21C—C20C—C17C114.12 (11)
C9A—C11A—H11A2108.4C21C—C20C—C22C110.26 (11)
H11A1—C11A—H11A2107.5C17C—C20C—C22C110.58 (10)
O51A—C12A—C11A110.15 (9)C21C—C20C—H20C1107.2
O51A—C12A—C13A107.55 (8)C17C—C20C—H20C1107.2
C11A—C12A—C13A112.33 (8)C22C—C20C—H20C1107.2
O51A—C12A—H12A1108.9C20C—C21C—H21C1109.5
C11A—C12A—H12A1108.9C20C—C21C—H21C2109.5
C13A—C12A—H12A1108.9H21C1—C21C—H21C2109.5
C12A—C13A—C18A108.91 (9)C20C—C21C—H21C3109.5
C12A—C13A—C14A108.25 (7)H21C1—C21C—H21C3109.5
C18A—C13A—C14A112.69 (10)H21C2—C21C—H21C3109.5
C12A—C13A—C17A116.06 (8)C23C—C22C—C20C114.57 (11)
C18A—C13A—C17A110.34 (8)C23C—C22C—H22C1108.6
C14A—C13A—C17A100.45 (7)C20C—C22C—H22C1108.6
C8A—C14A—C15A119.69 (9)C23C—C22C—H22C2108.6
C8A—C14A—C13A112.85 (7)C20C—C22C—H22C2108.6
C15A—C14A—C13A103.62 (8)H22C1—C22C—H22C2107.6
C8A—C14A—H14A1106.6C24C—C23C—C22C111.51 (11)
C15A—C14A—H14A1106.6C24C—C23C—H23C1109.3
C13A—C14A—H14A1106.6C22C—C23C—H23C1109.3
C14A—C15A—C16A103.80 (9)C24C—C23C—H23C2109.3
C14A—C15A—H15A1111.0C22C—C23C—H23C2109.3
C16A—C15A—H15A1111.0H23C1—C23C—H23C2108.0
C14A—C15A—H15A2111.0C23C—C24C—S25C113.58 (10)
C16A—C15A—H15A2111.0C23C—C24C—H24C1108.9
H15A1—C15A—H15A2109.0S25C—C24C—H24C1108.9
C15A—C16A—C17A107.11 (8)C23C—C24C—H24C2108.9
C15A—C16A—H16A1110.3S25C—C24C—H24C2108.9
C17A—C16A—H16A1110.3H24C1—C24C—H24C2107.7
C15A—C16A—H16A2110.3C24C—S25C—S25D103.76 (6)
C17A—C16A—H16A2110.3C32C—O31C—C3C118.77 (10)
H16A1—C16A—H16A2108.5O33C—C32C—O31C126.05 (11)
C20A—C17A—C13A119.07 (8)O33C—C32C—C34C122.97 (11)
C20A—C17A—C16A112.51 (8)O31C—C32C—C34C110.96 (10)
C13A—C17A—C16A102.90 (7)C35C—C34C—C39C120.08 (10)
C20A—C17A—H17A1107.2C35C—C34C—C32C118.14 (10)
C13A—C17A—H17A1107.2C39C—C34C—C32C121.69 (10)
C16A—C17A—H17A1107.2C36C—C35C—C34C120.46 (11)
C13A—C18A—H18A1109.5C36C—C35C—H35C1119.8
C13A—C18A—H18A2109.5C34C—C35C—H35C1119.8
H18A1—C18A—H18A2109.5C37C—C36C—C35C117.94 (10)
C13A—C18A—H18A3109.5C37C—C36C—H36C1121.0
H18A1—C18A—H18A3109.5C35C—C36C—H36C1121.0
H18A2—C18A—H18A3109.5C36C—C37C—C38C123.07 (10)
C10A—C19A—H19A1109.5C36C—C37C—N40C119.00 (10)
C10A—C19A—H19A2109.5C38C—C37C—N40C117.93 (10)
H19A1—C19A—H19A2109.5C39C—C38C—C37C118.13 (10)
C10A—C19A—H19A3109.5C39C—C38C—H38C1120.9
H19A1—C19A—H19A3109.5C37C—C38C—H38C1120.9
H19A2—C19A—H19A3109.5C38C—C39C—C34C120.32 (10)
C21A—C20A—C17A114.83 (9)C38C—C39C—H39C1119.8
C21A—C20A—C22A109.53 (9)C34C—C39C—H39C1119.8
C17A—C20A—C22A110.30 (9)O41C—N40C—O42C123.33 (11)
C21A—C20A—H20A1107.3O41C—N40C—C37C118.29 (11)
C17A—C20A—H20A1107.3O42C—N40C—C37C118.38 (10)
C22A—C20A—H20A1107.3C52C—O51C—C12C116.53 (8)
C20A—C21A—H21A1109.5O53C—C52C—O51C125.16 (10)
C20A—C21A—H21A2109.5O53C—C52C—C54C122.36 (11)
H21A1—C21A—H21A2109.5O51C—C52C—C54C112.48 (8)
C20A—C21A—H21A3109.5C59C—C54C—C55C120.53 (9)
H21A1—C21A—H21A3109.5C59C—C54C—C52C121.85 (11)
H21A2—C21A—H21A3109.5C55C—C54C—C52C117.62 (9)
C23A—C22A—C20A114.61 (8)C56C—C55C—C54C120.07 (9)
C23A—C22A—H22A1108.6C56C—C55C—H55C1120.0
C20A—C22A—H22A1108.6C54C—C55C—H55C1120.0
C23A—C22A—H22A2108.6C57C—C56C—C55C118.32 (11)
C20A—C22A—H22A2108.6C57C—C56C—H56C1120.8
H22A1—C22A—H22A2107.6C55C—C56C—H56C1120.8
C24A—C23A—C22A113.56 (9)C58C—C57C—C56C122.68 (9)
C24A—C23A—H23A1108.9C58C—C57C—N60C118.48 (9)
C22A—C23A—H23A1108.9C56C—C57C—N60C118.75 (11)
C24A—C23A—H23A2108.9C57C—C58C—C59C118.68 (9)
C22A—C23A—H23A2108.9C57C—C58C—H58C1120.7
H23A1—C23A—H23A2107.7C59C—C58C—H58C1120.7
C23A—C24A—S25A115.45 (10)C58C—C59C—C54C119.62 (11)
C23A—C24A—H24A1108.4C58C—C59C—H59C1120.2
S25A—C24A—H24A1108.4C54C—C59C—H59C1120.2
C23A—C24A—H24A2108.4O61C—N60C—O62C124.42 (10)
S25A—C24A—H24A2108.4O61C—N60C—C57C118.31 (10)
H24A1—C24A—H24A2107.5O62C—N60C—C57C117.22 (11)
C24A—S25A—S25B103.11 (6)C72C—O71C—C7C117.91 (10)
C32A—O31A—C3A116.21 (9)O73C—C72C—O71C125.30 (10)
O33A—C32A—O31A124.66 (11)O73C—C72C—C74C123.04 (10)
O33A—C32A—C34A122.71 (11)O71C—C72C—C74C111.67 (10)
O31A—C32A—C34A112.63 (10)C75C—C74C—C79C120.18 (10)
C35A—C34A—C39A120.46 (10)C75C—C74C—C72C118.09 (10)
C35A—C34A—C32A117.08 (10)C79C—C74C—C72C121.73 (9)
C39A—C34A—C32A122.46 (10)C76C—C75C—C74C120.65 (11)
C36A—C35A—C34A120.46 (11)C76C—C75C—H75C1119.7
C36A—C35A—H35A1119.8C74C—C75C—H75C1119.7
C34A—C35A—H35A1119.8C77C—C76C—C75C117.76 (10)
C37A—C36A—C35A117.93 (11)C77C—C76C—H76C1121.1
C37A—C36A—H36A1121.0C75C—C76C—H76C1121.1
C35A—C36A—H36A1121.0C78C—C77C—C76C122.96 (9)
C36A—C37A—C38A123.20 (11)C78C—C77C—N80C118.09 (11)
C36A—C37A—N40A118.18 (11)C76C—C77C—N80C118.89 (10)
C38A—C37A—N40A118.62 (11)C77C—C78C—C79C118.66 (11)
C37A—C38A—C39A118.24 (11)C77C—C78C—H78C1120.7
C37A—C38A—H38A1120.9C79C—C78C—H78C1120.7
C39A—C38A—H38A1120.9C78C—C79C—C74C119.76 (10)
C38A—C39A—C34A119.70 (11)C78C—C79C—H79C1120.1
C38A—C39A—H39A1120.2C74C—C79C—H79C1120.1
C34A—C39A—H39A1120.2O81C—N80C—O82C124.22 (11)
O41A—N40A—O42A124.46 (12)O81C—N80C—C77C117.94 (11)
O41A—N40A—C37A118.10 (12)O82C—N80C—C77C117.83 (9)
O42A—N40A—C37A117.44 (11)C2D—C1D—C10D114.76 (9)
C52A—O51A—C12A116.93 (9)C2D—C1D—H1D1108.6
O53A—C52A—O51A124.81 (11)C10D—C1D—H1D1108.6
O53A—C52A—C54A123.50 (11)C2D—C1D—H1D2108.6
O51A—C52A—C54A111.68 (9)C10D—C1D—H1D2108.6
C55A—C54A—C59A119.89 (11)H1D1—C1D—H1D2107.6
C55A—C54A—C52A118.49 (10)C3D—C2D—C1D108.61 (11)
C59A—C54A—C52A121.62 (10)C3D—C2D—H2D1110.0
C56A—C55A—C54A120.32 (13)C1D—C2D—H2D1110.0
C56A—C55A—H55A1119.8C3D—C2D—H2D2110.0
C54A—C55A—H55A1119.8C1D—C2D—H2D2110.0
C57A—C56A—C55A118.62 (12)H2D1—C2D—H2D2108.3
C57A—C56A—H56A1120.7O31D—C3D—C2D110.13 (10)
C55A—C56A—H56A1120.7O31D—C3D—C4D105.16 (10)
C56A—C57A—C58A122.31 (12)C2D—C3D—C4D111.26 (9)
C56A—C57A—N60A119.81 (13)O31D—C3D—H3D1110.1
C58A—C57A—N60A117.81 (13)C2D—C3D—H3D1110.1
C57A—C58A—C59A118.44 (12)C4D—C3D—H3D1110.1
C57A—C58A—H58A1120.8C3D—C4D—C5D110.91 (10)
C59A—C58A—H58A1120.8C3D—C4D—H4D1109.5
C58A—C59A—C54A120.20 (11)C5D—C4D—H4D1109.5
C58A—C59A—H59A1119.9C3D—C4D—H4D2109.5
C54A—C59A—H59A1119.9C5D—C4D—H4D2109.5
C62A—N60A—O61A125.17 (14)H4D1—C4D—H4D2108.0
C62A—N60A—C57A117.71 (13)C6D—C5D—C4D111.20 (10)
O61A—N60A—C57A117.12 (14)C6D—C5D—C10D112.36 (8)
C72A—O71A—C7A114.66 (9)C4D—C5D—C10D113.20 (10)
O73A—C72A—O71A124.60 (10)C6D—C5D—H5D1106.5
O73A—C72A—C74A122.69 (9)C4D—C5D—H5D1106.5
O71A—C72A—C74A112.70 (10)C10D—C5D—H5D1106.5
C79A—C74A—C75A120.42 (9)C7D—C6D—C5D114.32 (8)
C79A—C74A—C72A122.62 (9)C7D—C6D—H6D1108.7
C75A—C74A—C72A116.92 (10)C5D—C6D—H6D1108.7
C76A—C75A—C74A120.83 (11)C7D—C6D—H6D2108.7
C76A—C75A—H75A1119.6C5D—C6D—H6D2108.7
C74A—C75A—H75A1119.6H6D1—C6D—H6D2107.6
C75A—C76A—C77A117.60 (10)O71D—C7D—C6D110.53 (10)
C75A—C76A—H76A1121.2O71D—C7D—C8D106.62 (8)
C77A—C76A—H76A1121.2C6D—C7D—C8D112.35 (9)
C78A—C77A—C76A122.86 (10)O71D—C7D—H7D1109.1
C78A—C77A—N80A118.28 (11)C6D—C7D—H7D1109.1
C76A—C77A—N80A118.83 (10)C8D—C7D—H7D1109.1
C77A—C78A—C79A119.02 (11)C14D—C8D—C7D112.02 (8)
C77A—C78A—H78A1120.5C14D—C8D—C9D110.17 (7)
C79A—C78A—H78A1120.5C7D—C8D—C9D112.17 (8)
C74A—C79A—C78A119.16 (9)C14D—C8D—H8D1107.4
C74A—C79A—H79A1120.4C7D—C8D—H8D1107.4
C78A—C79A—H79A1120.4C9D—C8D—H8D1107.4
O81A—N80A—C82A124.05 (11)C11D—C9D—C8D110.96 (8)
O81A—N80A—C77A118.34 (12)C11D—C9D—C10D112.94 (8)
C82A—N80A—C77A117.60 (11)C8D—C9D—C10D110.77 (7)
C2B—C1B—C10B114.75 (8)C11D—C9D—H9D1107.3
C2B—C1B—H1B1108.6C8D—C9D—H9D1107.3
C10B—C1B—H1B1108.6C10D—C9D—H9D1107.3
C2B—C1B—H1B2108.6C19D—C10D—C1D105.86 (10)
C10B—C1B—H1B2108.6C19D—C10D—C5D108.74 (9)
H1B1—C1B—H1B2107.6C1D—C10D—C5D108.08 (8)
C3B—C2B—C1B108.82 (11)C19D—C10D—C9D111.54 (9)
C3B—C2B—H2B1109.9C1D—C10D—C9D113.05 (8)
C1B—C2B—H2B1109.9C5D—C10D—C9D109.41 (8)
C3B—C2B—H2B2109.9C12D—C11D—C9D115.33 (7)
C1B—C2B—H2B2109.9C12D—C11D—H11D1108.4
H2B1—C2B—H2B2108.3C9D—C11D—H11D1108.4
O31B—C3B—C2B110.92 (10)C12D—C11D—H11D2108.4
O31B—C3B—C4B104.93 (9)C9D—C11D—H11D2108.4
C2B—C3B—C4B111.29 (8)H11D1—C11D—H11D2107.5
O31B—C3B—H3B1109.9O51D—C12D—C11D108.50 (9)
C2B—C3B—H3B1109.9O51D—C12D—C13D107.75 (8)
C4B—C3B—H3B1109.9C11D—C12D—C13D111.87 (7)
C3B—C4B—C5B112.08 (9)O51D—C12D—H12D1109.6
C3B—C4B—H4B1109.2C11D—C12D—H12D1109.6
C5B—C4B—H4B1109.2C13D—C12D—H12D1109.6
C3B—C4B—H4B2109.2C12D—C13D—C18D108.29 (8)
C5B—C4B—H4B2109.2C12D—C13D—C14D107.46 (7)
H4B1—C4B—H4B2107.9C18D—C13D—C14D112.60 (8)
C6B—C5B—C4B111.52 (9)C12D—C13D—C17D118.07 (7)
C6B—C5B—C10B111.87 (8)C18D—C13D—C17D109.98 (9)
C4B—C5B—C10B112.70 (10)C14D—C13D—C17D100.32 (7)
C6B—C5B—H5B1106.8C8D—C14D—C15D117.48 (8)
C4B—C5B—H5B1106.8C8D—C14D—C13D113.11 (8)
C10B—C5B—H5B1106.8C15D—C14D—C13D104.16 (7)
C7B—C6B—C5B114.58 (9)C8D—C14D—H14D1107.2
C7B—C6B—H6B1108.6C15D—C14D—H14D1107.2
C5B—C6B—H6B1108.6C13D—C14D—H14D1107.2
C7B—C6B—H6B2108.6C14D—C15D—C16D104.17 (8)
C5B—C6B—H6B2108.6C14D—C15D—H15D1110.9
H6B1—C6B—H6B2107.6C16D—C15D—H15D1110.9
O71B—C7B—C6B110.40 (8)C14D—C15D—H15D2110.9
O71B—C7B—C8B106.52 (9)C16D—C15D—H15D2110.9
C6B—C7B—C8B113.67 (7)H15D1—C15D—H15D2108.9
O71B—C7B—H7B1108.7C15D—C16D—C17D107.12 (8)
C6B—C7B—H7B1108.7C15D—C16D—H16D1110.3
C8B—C7B—H7B1108.7C17D—C16D—H16D1110.3
C14B—C8B—C7B111.68 (7)C15D—C16D—H16D2110.3
C14B—C8B—C9B110.21 (9)C17D—C16D—H16D2110.3
C7B—C8B—C9B111.02 (8)H16D1—C16D—H16D2108.5
C14B—C8B—H8B1107.9C20D—C17D—C16D111.36 (8)
C7B—C8B—H8B1107.9C20D—C17D—C13D118.73 (7)
C9B—C8B—H8B1107.9C16D—C17D—C13D102.82 (7)
C11B—C9B—C8B111.59 (8)C20D—C17D—H17D1107.8
C11B—C9B—C10B113.28 (7)C16D—C17D—H17D1107.8
C8B—C9B—C10B110.87 (9)C13D—C17D—H17D1107.8
C11B—C9B—H9B1106.9C13D—C18D—H18D1109.5
C8B—C9B—H9B1106.9C13D—C18D—H18D2109.5
C10B—C9B—H9B1106.9H18D1—C18D—H18D2109.5
C1B—C10B—C19B105.93 (9)C13D—C18D—H18D3109.5
C1B—C10B—C5B107.81 (8)H18D1—C18D—H18D3109.5
C19B—C10B—C5B109.74 (10)H18D2—C18D—H18D3109.5
C1B—C10B—C9B112.71 (9)C10D—C19D—H19D1109.5
C19B—C10B—C9B111.86 (8)C10D—C19D—H19D2109.5
C5B—C10B—C9B108.68 (7)H19D1—C19D—H19D2109.5
C12B—C11B—C9B114.90 (7)C10D—C19D—H19D3109.5
C12B—C11B—H11B1108.5H19D1—C19D—H19D3109.5
C9B—C11B—H11B1108.5H19D2—C19D—H19D3109.5
C12B—C11B—H11B2108.5C21D—C20D—C22D110.49 (9)
C9B—C11B—H11B2108.5C21D—C20D—C17D113.11 (9)
H11B1—C11B—H11B2107.5C22D—C20D—C17D111.75 (8)
O51B—C12B—C11B109.49 (8)C21D—C20D—H20D1107.0
O51B—C12B—C13B107.72 (8)C22D—C20D—H20D1107.0
C11B—C12B—C13B112.41 (8)C17D—C20D—H20D1107.0
O51B—C12B—H12B1109.1C20D—C21D—H21D1109.5
C11B—C12B—H12B1109.1C20D—C21D—H21D2109.5
C13B—C12B—H12B1109.1H21D1—C21D—H21D2109.5
C12B—C13B—C18B107.87 (8)C20D—C21D—H21D3109.5
C12B—C13B—C14B108.11 (8)H21D1—C21D—H21D3109.5
C18B—C13B—C14B113.08 (10)H21D2—C21D—H21D3109.5
C12B—C13B—C17B118.04 (8)C23D—C22D—C20D115.41 (11)
C18B—C13B—C17B110.11 (7)C23D—C22D—H22D1108.4
C14B—C13B—C17B99.58 (7)C20D—C22D—H22D1108.4
C8B—C14B—C15B118.19 (9)C23D—C22D—H22D2108.4
C8B—C14B—C13B113.85 (7)C20D—C22D—H22D2108.4
C15B—C14B—C13B104.19 (8)H22D1—C22D—H22D2107.5
C8B—C14B—H14B1106.6C24D—C23D—C22D110.82 (13)
C15B—C14B—H14B1106.6C24D—C23D—H23D1109.5
C13B—C14B—H14B1106.6C22D—C23D—H23D1109.5
C14B—C15B—C16B103.75 (10)C24D—C23D—H23D2109.5
C14B—C15B—H15B1111.0C22D—C23D—H23D2109.5
C16B—C15B—H15B1111.0H23D1—C23D—H23D2108.1
C14B—C15B—H15B2111.0C23D—C24D—S25D113.75 (13)
C16B—C15B—H15B2111.0C23D—C24D—H24D1108.8
H15B1—C15B—H15B2109.0S25D—C24D—H24D1108.8
C15B—C16B—C17B107.02 (8)C23D—C24D—H24D2108.8
C15B—C16B—H16B1110.3S25D—C24D—H24D2108.8
C17B—C16B—H16B1110.3H24D1—C24D—H24D2107.7
C15B—C16B—H16B2110.3C24D—S25D—S25C103.56 (5)
C17B—C16B—H16B2110.3C32D—O31D—C3D117.46 (10)
H16B1—C16B—H16B2108.6O33D—C32D—O31D125.74 (11)
C20B—C17B—C16B112.37 (8)O33D—C32D—C34D123.44 (10)
C20B—C17B—C13B119.07 (8)O31D—C32D—C34D110.82 (11)
C16B—C17B—C13B102.62 (7)C35D—C34D—C39D120.35 (9)
C20B—C17B—H17B1107.4C35D—C34D—C32D117.91 (10)
C16B—C17B—H17B1107.4C39D—C34D—C32D121.74 (9)
C13B—C17B—H17B1107.4C36D—C35D—C34D120.26 (11)
C13B—C18B—H18B1109.5C36D—C35D—H35D1119.9
C13B—C18B—H18B2109.5C34D—C35D—H35D1119.9
H18B1—C18B—H18B2109.5C37D—C36D—C35D117.98 (10)
C13B—C18B—H18B3109.5C37D—C36D—H36D1121.0
H18B1—C18B—H18B3109.5C35D—C36D—H36D1121.0
H18B2—C18B—H18B3109.5C36D—C37D—C38D123.19 (9)
C10B—C19B—H19B1109.5C36D—C37D—N40D118.67 (9)
C10B—C19B—H19B2109.5C38D—C37D—N40D118.14 (10)
H19B1—C19B—H19B2109.5C39D—C38D—C37D118.04 (10)
C10B—C19B—H19B3109.5C39D—C38D—H38D1121.0
H19B1—C19B—H19B3109.5C37D—C38D—H38D1121.0
H19B2—C19B—H19B3109.5C38D—C39D—C34D120.16 (9)
C21B—C20B—C17B112.43 (8)C38D—C39D—H39D1119.9
C21B—C20B—C22B110.36 (9)C34D—C39D—H39D1119.9
C17B—C20B—C22B111.56 (9)O41D—N40D—O42D124.15 (11)
C21B—C20B—H20B1107.4O41D—N40D—C37D117.98 (11)
C17B—C20B—H20B1107.4O42D—N40D—C37D117.86 (10)
C22B—C20B—H20B1107.4C52D—O51D—C12D116.97 (8)
C20B—C21B—H21B1109.5O53D—C52D—O51D124.78 (9)
C20B—C21B—H21B2109.5O53D—C52D—C54D123.15 (10)
H21B1—C21B—H21B2109.5O51D—C52D—C54D112.06 (8)
C20B—C21B—H21B3109.5C55D—C54D—C59D120.56 (8)
H21B1—C21B—H21B3109.5C55D—C54D—C52D117.91 (8)
H21B2—C21B—H21B3109.5C59D—C54D—C52D121.52 (9)
C23B—C22B—C20B114.70 (8)C56D—C55D—C54D120.56 (9)
C23B—C22B—H22B1108.6C56D—C55D—H55D1119.7
C20B—C22B—H22B1108.6C54D—C55D—H55D1119.7
C23B—C22B—H22B2108.6C57D—C56D—C55D117.66 (10)
C20B—C22B—H22B2108.6C57D—C56D—H56D1121.2
H22B1—C22B—H22B2107.6C55D—C56D—H56D1121.2
C24B—C23B—C22B113.25 (9)C56D—C57D—C58D123.04 (9)
C24B—C23B—H23B1108.9C56D—C57D—N60D119.27 (10)
C22B—C23B—H23B1108.9C58D—C57D—N60D117.69 (9)
C24B—C23B—H23B2108.9C59D—C58D—C57D118.85 (9)
C22B—C23B—H23B2108.9C59D—C58D—H58D1120.6
H23B1—C23B—H23B2107.7C57D—C58D—H58D1120.6
C23B—C24B—S25B115.74 (9)C58D—C59D—C54D119.32 (10)
C23B—C24B—H24B1108.3C58D—C59D—H59D1120.3
S25B—C24B—H24B1108.3C54D—C59D—H59D1120.3
C23B—C24B—H24B2108.3O61D—N60D—O62D123.99 (10)
S25B—C24B—H24B2108.3O61D—N60D—C57D118.30 (9)
H24B1—C24B—H24B2107.4O62D—N60D—C57D117.70 (10)
C24B—S25B—S25A103.22 (5)C72D—O71D—C7D118.04 (9)
C32B—O31B—C3B117.32 (9)O73D—C72D—O71D125.16 (10)
O33B—C32B—O31B125.14 (11)O73D—C72D—C74D123.65 (10)
O33B—C32B—C34B123.48 (10)O71D—C72D—C74D111.17 (10)
O31B—C32B—C34B111.38 (10)C75D—C74D—C79D120.30 (10)
C35B—C34B—C39B120.07 (10)C75D—C74D—C72D118.21 (10)
C35B—C34B—C32B118.28 (10)C79D—C74D—C72D121.48 (9)
C39B—C34B—C32B121.64 (10)C74D—C75D—C76D120.31 (11)
C36B—C35B—C34B120.50 (10)C74D—C75D—H75D1119.8
C36B—C35B—H35B1119.7C76D—C75D—H75D1119.8
C34B—C35B—H35B1119.7C77D—C76D—C75D117.91 (10)
C37B—C36B—C35B118.06 (11)C77D—C76D—H76D1121.0
C37B—C36B—H36B1121.0C75D—C76D—H76D1121.0
C35B—C36B—H36B1121.0C76D—C77D—C78D123.08 (10)
C36B—C37B—C38B123.15 (11)C76D—C77D—N80D118.69 (10)
C36B—C37B—N40B118.84 (11)C78D—C77D—N80D118.22 (12)
C38B—C37B—N40B118.01 (11)C77D—C78D—C79D118.46 (11)
C37B—C38B—C39B118.08 (11)C77D—C78D—H78D1120.8
C37B—C38B—H38B1121.0C79D—C78D—H78D1120.8
C39B—C38B—H38B1121.0C78D—C79D—C74D119.92 (10)
C38B—C39B—C34B120.14 (11)C78D—C79D—H79D1120.0
C38B—C39B—H39B1119.9C74D—C79D—H79D1120.0
C34B—C39B—H39B1119.9O81D—N80D—O82D123.52 (11)
O41B—N40B—O42B124.11 (13)O81D—N80D—C77D118.07 (13)
O41B—N40B—C37B118.62 (12)O82D—N80D—C77D118.40 (11)
O42B—N40B—C37B117.26 (13)C102—C101—H101A109.5
C52B—O51B—C12B116.73 (8)C102—C101—H101B109.5
O53B—C52B—O51B124.68 (9)H101A—C101—H101B109.5
O53B—C52B—C54B123.20 (11)C102—C101—H101C109.5
O51B—C52B—C54B112.10 (8)H101A—C101—H101C109.5
C59B—C54B—C55B120.46 (9)H101B—C101—H101C109.5
C59B—C54B—C52B121.58 (10)O103—C102—O104123.76 (13)
C55B—C54B—C52B117.94 (9)O103—C102—C101124.85 (11)
C56B—C55B—C54B119.89 (10)O104—C102—C101111.36 (11)
C56B—C55B—H55B1120.1C102—O104—C105117.40 (10)
C54B—C55B—H55B1120.1O104—C105—C106108.00 (11)
C57B—C56B—C55B118.29 (11)O104—C105—H105A110.1
C57B—C56B—H56B1120.9C106—C105—H105A110.1
C55B—C56B—H56B1120.9O104—C105—H105B110.1
C56B—C57B—C58B123.01 (9)C106—C105—H105B110.1
C56B—C57B—N60B119.28 (11)H105A—C105—H105B108.4
C58B—C57B—N60B117.69 (10)C105—C106—H106A109.5
C57B—C58B—C59B118.40 (9)C105—C106—H106B109.5
C57B—C58B—H58B1120.8H106A—C106—H106B109.5
C59B—C58B—H58B1120.8C105—C106—H106C109.5
C54B—C59B—C58B119.88 (10)H106A—C106—H106C109.5
C54B—C59B—H59B1120.1H106B—C106—H106C109.5
C58B—C59B—H59B1120.1C202—C201—H201A109.5
O61B—N60B—O62B124.39 (11)C202—C201—H201B109.5
O61B—N60B—C57B117.81 (12)H201A—C201—H201B109.5
O62B—N60B—C57B117.79 (12)C202—C201—H201C109.5
C72B—O71B—C7B116.59 (9)H201A—C201—H201C109.5
O73B—C72B—O71B124.85 (10)H201B—C201—H201C109.5
O73B—C72B—C74B123.41 (9)O203—C202—O204120.64 (15)
O71B—C72B—C74B111.75 (10)O203—C202—C201121.00 (15)
C75B—C74B—C79B120.57 (9)O204—C202—C201118.36 (15)
C75B—C74B—C72B117.38 (10)C202—O204—C205111.79 (14)
C79B—C74B—C72B122.06 (9)O204—C205—C206107.92 (15)
C76B—C75B—C74B120.64 (11)O204—C205—H205A110.1
C76B—C75B—H75B1119.7C206—C205—H205A110.1
C74B—C75B—H75B1119.7O204—C205—H205B110.1
C77B—C76B—C75B117.86 (10)C206—C205—H205B110.1
C77B—C76B—H76B1121.1H205A—C205—H205B108.4
C75B—C76B—H76B1121.1C205—C206—H206A109.5
C76B—C77B—C78B122.93 (9)C205—C206—H206B109.5
C76B—C77B—N80B118.70 (10)H206A—C206—H206B109.5
C78B—C77B—N80B118.37 (11)C205—C206—H206C109.5
C77B—C78B—C79B118.61 (11)H206A—C206—H206C109.5
C77B—C78B—H78B1120.7H206B—C206—H206C109.5
C79B—C78B—H78B1120.7C212—C211—H211A109.5
C78B—C79B—C74B119.40 (9)C212—C211—H211B109.5
C78B—C79B—H79B1120.3H211A—C211—H211B109.5
C74B—C79B—H79B1120.3C212—C211—H211C109.5
O81B—N80B—O82B124.27 (11)H211A—C211—H211C109.5
O81B—N80B—C77B117.80 (12)H211B—C211—H211C109.5
O82B—N80B—C77B117.93 (10)O213—C212—O214120.29 (15)
C2C—C1C—C10C114.71 (10)O213—C212—C211121.75 (15)
C2C—C1C—H1C1108.6O214—C212—C211117.96 (14)
C10C—C1C—H1C1108.6C212—O214—C215109.49 (17)
C2C—C1C—H1C2108.6O214—C215—C216109.50 (16)
C10C—C1C—H1C2108.6O214—C215—H215A109.8
H1C1—C1C—H1C2107.6C216—C215—H215A109.8
C3C—C2C—C1C109.40 (11)O214—C215—H215B109.8
C3C—C2C—H2C1109.8C216—C215—H215B109.8
C1C—C2C—H2C1109.8H215A—C215—H215B108.2
C3C—C2C—H2C2109.8C215—C216—H216A109.5
C1C—C2C—H2C2109.8C215—C216—H216B109.5
H2C1—C2C—H2C2108.2H216A—C216—H216B109.5
O31C—C3C—C4C105.41 (11)C215—C216—H216C109.5
O31C—C3C—C2C108.22 (10)H216A—C216—H216C109.5
C4C—C3C—C2C111.52 (9)H216B—C216—H216C109.5
O31C—C3C—H3C1110.5C302—C301—H301A109.5
C4C—C3C—H3C1110.5C302—C301—H301B109.5
C2C—C3C—H3C1110.5H301A—C301—H301B109.5
C3C—C4C—C5C111.97 (11)C302—C301—H301C109.5
C3C—C4C—H4C1109.2H301A—C301—H301C109.5
C5C—C4C—H4C1109.2H301B—C301—H301C109.5
C3C—C4C—H4C2109.2C301—C302—C303111.09 (16)
C5C—C4C—H4C2109.2C301—C302—H302A109.4
H4C1—C4C—H4C2107.9C303—C302—H302A109.4
C4C—C5C—C6C111.13 (10)C301—C302—H302B109.4
C4C—C5C—C10C112.97 (10)C303—C302—H302B109.4
C6C—C5C—C10C112.13 (9)H302A—C302—H302B108.0
C4C—C5C—H5C1106.7C304—C303—C302110.30 (15)
C6C—C5C—H5C1106.7C304—C303—H303A109.6
C10C—C5C—H5C1106.7C302—C303—H303A109.6
C7C—C6C—C5C114.46 (8)C304—C303—H303B109.6
C7C—C6C—H6C1108.6C302—C303—H303B109.6
C5C—C6C—H6C1108.6H303A—C303—H303B108.1
C7C—C6C—H6C2108.6C305—C304—C303111.70 (15)
C5C—C6C—H6C2108.6C305—C304—H304A109.3
H6C1—C6C—H6C2107.6C303—C304—H304A109.3
O71C—C7C—C6C108.99 (10)C305—C304—H304B109.3
O71C—C7C—C8C107.73 (9)C303—C304—H304B109.3
C6C—C7C—C8C112.62 (9)H304A—C304—H304B107.9
O71C—C7C—H7C1109.1C304—C305—C306110.43 (16)
C6C—C7C—H7C1109.1C304—C305—H305A109.6
C8C—C7C—H7C1109.1C306—C305—H305A109.6
C14C—C8C—C7C112.19 (8)C304—C305—H305B109.6
C14C—C8C—C9C110.02 (8)C306—C305—H305B109.6
C7C—C8C—C9C111.69 (8)H305A—C305—H305B108.1
C14C—C8C—H8C1107.6C305—C306—H306A109.5
C7C—C8C—H8C1107.6C305—C306—H306B109.5
C9C—C8C—H8C1107.6H306A—C306—H306B109.5
C11C—C9C—C8C111.42 (8)C305—C306—H306C109.5
C11C—C9C—C10C112.57 (8)H306A—C306—H306C109.5
C8C—C9C—C10C110.56 (8)H306B—C306—H306C109.5
C10A—C1A—C2A—C3A57.65 (11)C3C—C4C—C5C—C10C54.51 (12)
C1A—C2A—C3A—O31A173.88 (8)C4C—C5C—C6C—C7C77.22 (13)
C1A—C2A—C3A—C4A56.56 (12)C10C—C5C—C6C—C7C50.29 (12)
O31A—C3A—C4A—C5A176.41 (7)C5C—C6C—C7C—O71C71.49 (12)
C2A—C3A—C4A—C5A56.01 (12)C5C—C6C—C7C—C8C48.00 (12)
C3A—C4A—C5A—C6A178.84 (7)O71C—C7C—C8C—C14C55.44 (11)
C3A—C4A—C5A—C10A54.62 (11)C6C—C7C—C8C—C14C175.67 (8)
C4A—C5A—C6A—C7A73.51 (11)O71C—C7C—C8C—C9C68.63 (11)
C10A—C5A—C6A—C7A53.77 (10)C6C—C7C—C8C—C9C51.60 (10)
C5A—C6A—C7A—O71A74.46 (11)C14C—C8C—C9C—C11C50.64 (9)
C5A—C6A—C7A—C8A46.97 (11)C7C—C8C—C9C—C11C175.92 (7)
O71A—C7A—C8A—C14A48.01 (11)C14C—C8C—C9C—C10C176.62 (7)
C6A—C7A—C8A—C14A170.33 (8)C7C—C8C—C9C—C10C58.10 (10)
O71A—C7A—C8A—C9A76.70 (11)C2C—C1C—C10C—C19C171.86 (9)
C6A—C7A—C8A—C9A45.62 (10)C2C—C1C—C10C—C5C54.48 (12)
C7A—C8A—C9A—C11A178.17 (7)C2C—C1C—C10C—C9C66.04 (13)
C14A—C8A—C9A—C11A54.22 (9)C4C—C5C—C10C—C19C166.43 (9)
C7A—C8A—C9A—C10A52.26 (9)C6C—C5C—C10C—C19C67.06 (12)
C14A—C8A—C9A—C10A179.88 (7)C4C—C5C—C10C—C1C51.69 (12)
C2A—C1A—C10A—C19A172.83 (8)C6C—C5C—C10C—C1C178.20 (8)
C2A—C1A—C10A—C5A55.03 (11)C4C—C5C—C10C—C9C71.64 (11)
C2A—C1A—C10A—C9A64.46 (11)C6C—C5C—C10C—C9C54.87 (10)
C6A—C5A—C10A—C19A64.80 (11)C11C—C9C—C10C—C19C63.26 (12)
C4A—C5A—C10A—C19A168.17 (8)C8C—C9C—C10C—C19C62.07 (11)
C6A—C5A—C10A—C1A179.43 (7)C11C—C9C—C10C—C1C55.83 (11)
C4A—C5A—C10A—C1A52.40 (11)C8C—C9C—C10C—C1C178.83 (8)
C6A—C5A—C10A—C9A57.46 (10)C11C—C9C—C10C—C5C175.59 (8)
C4A—C5A—C10A—C9A69.57 (11)C8C—C9C—C10C—C5C59.07 (10)
C11A—C9A—C10A—C19A61.39 (12)C8C—C9C—C11C—C12C46.62 (11)
C8A—C9A—C10A—C19A63.66 (11)C10C—C9C—C11C—C12C171.49 (8)
C11A—C9A—C10A—C1A58.36 (10)C9C—C11C—C12C—O51C71.33 (12)
C8A—C9A—C10A—C1A176.59 (7)C9C—C11C—C12C—C13C48.59 (11)
C11A—C9A—C10A—C5A177.61 (8)O51C—C12C—C13C—C18C168.51 (8)
C8A—C9A—C10A—C5A57.34 (10)C11C—C12C—C13C—C18C70.09 (12)
C8A—C9A—C11A—C12A50.64 (11)O51C—C12C—C13C—C14C68.86 (9)
C10A—C9A—C11A—C12A176.67 (8)C11C—C12C—C13C—C14C52.54 (10)
C9A—C11A—C12A—O51A69.58 (12)O51C—C12C—C13C—C17C42.74 (11)
C9A—C11A—C12A—C13A50.28 (11)C11C—C12C—C13C—C17C164.14 (8)
O51A—C12A—C13A—C18A167.92 (7)C7C—C8C—C14C—C15C53.14 (11)
C11A—C12A—C13A—C18A70.71 (10)C9C—C8C—C14C—C15C178.14 (8)
O51A—C12A—C13A—C14A69.24 (10)C7C—C8C—C14C—C13C174.97 (8)
C11A—C12A—C13A—C14A52.13 (9)C9C—C8C—C14C—C13C60.04 (10)
O51A—C12A—C13A—C17A42.72 (10)C12C—C13C—C14C—C8C60.47 (10)
C11A—C12A—C13A—C17A164.09 (7)C18C—C13C—C14C—C8C59.22 (12)
C7A—C8A—C14A—C15A48.87 (11)C17C—C13C—C14C—C8C176.44 (8)
C9A—C8A—C14A—C15A176.11 (7)C12C—C13C—C14C—C15C170.09 (8)
C7A—C8A—C14A—C13A171.17 (7)C18C—C13C—C14C—C15C70.22 (12)
C9A—C8A—C14A—C13A61.58 (9)C17C—C13C—C14C—C15C47.00 (9)
C12A—C13A—C14A—C8A60.16 (10)C8C—C14C—C15C—C16C159.79 (8)
C18A—C13A—C14A—C8A60.35 (11)C13C—C14C—C15C—C16C33.28 (10)
C17A—C13A—C14A—C8A177.75 (7)C14C—C15C—C16C—C17C6.28 (11)
C12A—C13A—C14A—C15A168.91 (7)C15C—C16C—C17C—C20C152.32 (9)
C18A—C13A—C14A—C15A70.58 (11)C15C—C16C—C17C—C13C22.60 (10)
C17A—C13A—C14A—C15A46.82 (9)C12C—C13C—C17C—C20C76.31 (12)
C8A—C14A—C15A—C16A159.83 (8)C18C—C13C—C17C—C20C48.34 (15)
C13A—C14A—C15A—C16A33.10 (9)C14C—C13C—C17C—C20C167.40 (10)
C14A—C15A—C16A—C17A6.74 (10)C12C—C13C—C17C—C16C158.26 (8)
C12A—C13A—C17A—C20A76.84 (10)C18C—C13C—C17C—C16C77.10 (12)
C18A—C13A—C17A—C20A47.63 (13)C14C—C13C—C17C—C16C41.97 (9)
C14A—C13A—C17A—C20A166.76 (8)C16C—C17C—C20C—C21C177.99 (10)
C12A—C13A—C17A—C16A157.94 (8)C13C—C17C—C20C—C21C57.24 (14)
C18A—C13A—C17A—C16A77.59 (11)C16C—C17C—C20C—C22C57.03 (13)
C14A—C13A—C17A—C16A41.54 (8)C13C—C17C—C20C—C22C177.78 (10)
C15A—C16A—C17A—C20A151.32 (8)C21C—C20C—C22C—C23C64.57 (16)
C15A—C16A—C17A—C13A21.94 (9)C17C—C20C—C22C—C23C62.58 (17)
C13A—C17A—C20A—C21A49.93 (13)C20C—C22C—C23C—C24C179.60 (12)
C16A—C17A—C20A—C21A170.38 (9)C22C—C23C—C24C—S25C173.31 (10)
C13A—C17A—C20A—C22A174.25 (9)C23C—C24C—S25C—S25D72.05 (11)
C16A—C17A—C20A—C22A65.29 (11)C4C—C3C—O31C—C32C144.61 (10)
C21A—C20A—C22A—C23A64.36 (14)C2C—C3C—O31C—C32C95.97 (12)
C17A—C20A—C22A—C23A62.96 (13)C3C—O31C—C32C—O33C5.86 (19)
C20A—C22A—C23A—C24A165.22 (10)C3C—O31C—C32C—C34C172.24 (9)
C22A—C23A—C24A—S25A69.24 (14)O33C—C32C—C34C—C35C3.94 (16)
C23A—C24A—S25A—S25B63.65 (9)O31C—C32C—C34C—C35C174.23 (10)
C4A—C3A—O31A—C32A163.68 (8)O33C—C32C—C34C—C39C179.61 (12)
C2A—C3A—O31A—C32A75.28 (12)O31C—C32C—C34C—C39C2.22 (14)
C3A—O31A—C32A—O33A0.33 (15)C39C—C34C—C35C—C36C0.61 (15)
C3A—O31A—C32A—C34A179.78 (8)C32C—C34C—C35C—C36C175.90 (10)
O33A—C32A—C34A—C35A1.92 (15)C34C—C35C—C36C—C37C0.10 (16)
O31A—C32A—C34A—C35A178.61 (9)C35C—C36C—C37C—C38C0.74 (15)
O33A—C32A—C34A—C39A177.91 (10)C35C—C36C—C37C—N40C178.18 (9)
O31A—C32A—C34A—C39A1.55 (13)C36C—C37C—C38C—C39C0.64 (15)
C39A—C34A—C35A—C36A0.93 (14)N40C—C37C—C38C—C39C178.29 (9)
C32A—C34A—C35A—C36A179.23 (9)C37C—C38C—C39C—C34C0.10 (14)
C34A—C35A—C36A—C37A0.27 (14)C35C—C34C—C39C—C38C0.71 (15)
C35A—C36A—C37A—C38A1.19 (15)C32C—C34C—C39C—C38C175.67 (9)
C35A—C36A—C37A—N40A178.44 (8)C36C—C37C—N40C—O41C10.91 (15)
C36A—C37A—C38A—C39A0.86 (15)C38C—C37C—N40C—O41C170.11 (11)
N40A—C37A—C38A—C39A178.76 (9)C36C—C37C—N40C—O42C168.35 (10)
C37A—C38A—C39A—C34A0.38 (14)C38C—C37C—N40C—O42C10.63 (14)
C35A—C34A—C39A—C38A1.26 (14)C13C—C12C—O51C—C52C151.96 (9)
C32A—C34A—C39A—C38A178.91 (9)C11C—C12C—O51C—C52C85.18 (11)
C36A—C37A—N40A—O41A15.91 (14)C12C—O51C—C52C—O53C5.31 (17)
C38A—C37A—N40A—O41A164.44 (10)C12C—O51C—C52C—C54C174.61 (8)
C36A—C37A—N40A—O42A163.12 (10)O53C—C52C—C54C—C59C158.18 (13)
C38A—C37A—N40A—O42A16.53 (14)O51C—C52C—C54C—C59C21.74 (14)
C11A—C12A—O51A—C52A83.70 (10)O53C—C52C—C54C—C55C21.14 (17)
C13A—C12A—O51A—C52A153.58 (8)O51C—C52C—C54C—C55C158.94 (9)
C12A—O51A—C52A—O53A7.57 (15)C59C—C54C—C55C—C56C2.87 (15)
C12A—O51A—C52A—C54A171.49 (7)C52C—C54C—C55C—C56C177.80 (9)
O53A—C52A—C54A—C55A12.34 (18)C54C—C55C—C56C—C57C0.95 (14)
O51A—C52A—C54A—C55A168.58 (11)C55C—C56C—C57C—C58C2.33 (14)
O53A—C52A—C54A—C59A166.35 (12)C55C—C56C—C57C—N60C174.14 (8)
O51A—C52A—C54A—C59A12.73 (14)C56C—C57C—C58C—C59C3.61 (14)
C59A—C54A—C55A—C56A3.0 (2)N60C—C57C—C58C—C59C172.86 (8)
C52A—C54A—C55A—C56A178.32 (14)C57C—C58C—C59C—C54C1.59 (14)
C54A—C55A—C56A—C57A0.1 (2)C55C—C54C—C59C—C58C1.57 (14)
C55A—C56A—C57A—C58A4.3 (2)C52C—C54C—C59C—C58C179.13 (9)
C55A—C56A—C57A—N60A178.86 (14)C58C—C57C—N60C—O61C173.16 (10)
C56A—C57A—C58A—C59A5.28 (19)C56C—C57C—N60C—O61C10.23 (13)
N60A—C57A—C58A—C59A177.82 (11)C58C—C57C—N60C—O62C9.03 (12)
C57A—C58A—C59A—C54A2.07 (18)C56C—C57C—N60C—O62C167.59 (9)
C55A—C54A—C59A—C58A1.94 (18)C6C—C7C—O71C—C72C104.44 (10)
C52A—C54A—C59A—C58A179.38 (11)C8C—C7C—O71C—C72C133.07 (9)
C56A—C57A—N60A—C62A155.35 (16)C7C—O71C—C72C—O73C2.43 (15)
C58A—C57A—N60A—C62A27.67 (19)C7C—O71C—C72C—C74C177.44 (8)
C56A—C57A—N60A—O61A25.27 (18)O73C—C72C—C74C—C75C5.82 (15)
C58A—C57A—N60A—O61A151.71 (13)O71C—C72C—C74C—C75C174.30 (9)
C6A—C7A—O71A—C72A78.51 (11)O73C—C72C—C74C—C79C174.24 (11)
C8A—C7A—O71A—C72A157.32 (8)O71C—C72C—C74C—C79C5.64 (13)
C7A—O71A—C72A—O73A0.85 (15)C79C—C74C—C75C—C76C1.06 (17)
C7A—O71A—C72A—C74A179.48 (8)C72C—C74C—C75C—C76C178.88 (10)
O73A—C72A—C74A—C79A173.45 (11)C74C—C75C—C76C—C77C0.27 (17)
O71A—C72A—C74A—C79A5.21 (14)C75C—C76C—C77C—C78C1.90 (18)
O73A—C72A—C74A—C75A4.20 (16)C75C—C76C—C77C—N80C175.25 (10)
O71A—C72A—C74A—C75A177.14 (9)C76C—C77C—C78C—C79C2.13 (17)
C79A—C74A—C75A—C76A1.83 (17)N80C—C77C—C78C—C79C175.04 (10)
C72A—C74A—C75A—C76A175.87 (10)C77C—C78C—C79C—C74C0.72 (17)
C74A—C75A—C76A—C77A1.01 (17)C75C—C74C—C79C—C78C0.83 (16)
C75A—C76A—C77A—C78A2.97 (16)C72C—C74C—C79C—C78C179.11 (10)
C75A—C76A—C77A—N80A175.20 (10)C78C—C77C—N80C—O81C169.20 (14)
C76A—C77A—C78A—C79A2.02 (16)C76C—C77C—N80C—O81C13.51 (17)
N80A—C77A—C78A—C79A176.16 (9)C78C—C77C—N80C—O82C11.95 (15)
C75A—C74A—C79A—C78A2.79 (15)C76C—C77C—N80C—O82C165.34 (12)
C72A—C74A—C79A—C78A174.77 (9)C10D—C1D—C2D—C3D57.80 (12)
C77A—C78A—C79A—C74A0.92 (15)C1D—C2D—C3D—O31D175.17 (8)
C78A—C77A—N80A—O81A168.93 (11)C1D—C2D—C3D—C4D58.97 (12)
C76A—C77A—N80A—O81A12.82 (16)O31D—C3D—C4D—C5D177.85 (8)
C78A—C77A—N80A—C82A11.40 (16)C2D—C3D—C4D—C5D58.64 (12)
C76A—C77A—N80A—C82A166.85 (11)C3D—C4D—C5D—C6D177.62 (8)
C10B—C1B—C2B—C3B58.60 (11)C3D—C4D—C5D—C10D54.79 (12)
C1B—C2B—C3B—O31B173.44 (7)C4D—C5D—C6D—C7D77.67 (12)
C1B—C2B—C3B—C4B57.02 (11)C10D—C5D—C6D—C7D50.38 (11)
O31B—C3B—C4B—C5B176.36 (7)C5D—C6D—C7D—O71D70.22 (11)
C2B—C3B—C4B—C5B56.33 (12)C5D—C6D—C7D—C8D48.73 (11)
C3B—C4B—C5B—C6B179.27 (7)O71D—C7D—C8D—C14D55.35 (11)
C3B—C4B—C5B—C10B53.93 (11)C6D—C7D—C8D—C14D176.57 (7)
C4B—C5B—C6B—C7B77.73 (11)O71D—C7D—C8D—C9D69.15 (11)
C10B—C5B—C6B—C7B49.52 (10)C6D—C7D—C8D—C9D52.07 (10)
C5B—C6B—C7B—O71B72.84 (11)C14D—C8D—C9D—C11D50.89 (9)
C5B—C6B—C7B—C8B46.77 (11)C7D—C8D—C9D—C11D176.41 (7)
O71B—C7B—C8B—C14B51.97 (9)C14D—C8D—C9D—C10D177.17 (7)
C6B—C7B—C8B—C14B173.76 (7)C7D—C8D—C9D—C10D57.32 (9)
O71B—C7B—C8B—C9B71.47 (11)C2D—C1D—C10D—C19D169.27 (8)
C6B—C7B—C8B—C9B50.32 (10)C2D—C1D—C10D—C5D52.91 (11)
C14B—C8B—C9B—C11B50.47 (9)C2D—C1D—C10D—C9D68.34 (13)
C7B—C8B—C9B—C11B174.75 (7)C6D—C5D—C10D—C19D68.21 (12)
C14B—C8B—C9B—C10B177.77 (7)C4D—C5D—C10D—C19D164.80 (9)
C7B—C8B—C9B—C10B57.96 (9)C6D—C5D—C10D—C1D177.31 (7)
C2B—C1B—C10B—C19B172.45 (8)C4D—C5D—C10D—C1D50.33 (12)
C2B—C1B—C10B—C5B55.03 (11)C6D—C5D—C10D—C9D53.83 (10)
C2B—C1B—C10B—C9B64.92 (11)C4D—C5D—C10D—C9D73.16 (11)
C6B—C5B—C10B—C1B177.83 (7)C11D—C9D—C10D—C19D62.23 (12)
C4B—C5B—C10B—C1B51.21 (11)C8D—C9D—C10D—C19D62.94 (11)
C6B—C5B—C10B—C19B67.24 (11)C11D—C9D—C10D—C1D56.93 (10)
C4B—C5B—C10B—C19B166.15 (8)C8D—C9D—C10D—C1D177.90 (7)
C6B—C5B—C10B—C9B55.37 (10)C11D—C9D—C10D—C5D177.43 (7)
C4B—C5B—C10B—C9B71.25 (9)C8D—C9D—C10D—C5D57.40 (9)
C11B—C9B—C10B—C1B53.90 (10)C8D—C9D—C11D—C12D48.16 (9)
C8B—C9B—C10B—C1B179.73 (7)C10D—C9D—C11D—C12D173.23 (7)
C11B—C9B—C10B—C19B65.34 (12)C9D—C11D—C12D—O51D67.55 (11)
C8B—C9B—C10B—C19B61.02 (10)C9D—C11D—C12D—C13D51.19 (10)
C11B—C9B—C10B—C5B173.35 (7)O51D—C12D—C13D—C18D173.58 (7)
C8B—C9B—C10B—C5B60.29 (9)C11D—C12D—C13D—C18D67.24 (11)
C8B—C9B—C11B—C12B48.64 (10)O51D—C12D—C13D—C14D64.54 (9)
C10B—C9B—C11B—C12B174.61 (7)C11D—C12D—C13D—C14D54.65 (9)
C9B—C11B—C12B—O51B68.53 (12)O51D—C12D—C13D—C17D47.84 (11)
C9B—C11B—C12B—C13B51.16 (10)C11D—C12D—C13D—C17D167.02 (7)
O51B—C12B—C13B—C18B170.25 (7)C7D—C8D—C14D—C15D52.90 (10)
C11B—C12B—C13B—C18B69.04 (10)C9D—C8D—C14D—C15D178.50 (7)
O51B—C12B—C13B—C14B67.15 (10)C7D—C8D—C14D—C13D174.34 (7)
C11B—C12B—C13B—C14B53.56 (9)C9D—C8D—C14D—C13D60.05 (9)
O51B—C12B—C13B—C17B44.73 (10)C12D—C13D—C14D—C8D61.18 (9)
C11B—C12B—C13B—C17B165.44 (7)C18D—C13D—C14D—C8D57.99 (11)
C7B—C8B—C14B—C15B55.40 (10)C17D—C13D—C14D—C8D174.86 (7)
C9B—C8B—C14B—C15B179.30 (7)C12D—C13D—C14D—C15D170.14 (7)
C7B—C8B—C14B—C13B178.15 (7)C18D—C13D—C14D—C15D70.70 (11)
C9B—C8B—C14B—C13B57.95 (9)C17D—C13D—C14D—C15D46.17 (8)
C12B—C13B—C14B—C8B58.94 (10)C8D—C14D—C15D—C16D159.08 (8)
C18B—C13B—C14B—C8B60.41 (10)C13D—C14D—C15D—C16D33.09 (10)
C17B—C13B—C14B—C8B177.22 (7)C14D—C15D—C16D—C17D6.91 (10)
C12B—C13B—C14B—C15B170.94 (7)C15D—C16D—C17D—C20D149.46 (8)
C18B—C13B—C14B—C15B69.71 (11)C15D—C16D—C17D—C13D21.27 (9)
C17B—C13B—C14B—C15B47.10 (9)C12D—C13D—C17D—C20D79.71 (10)
C8B—C14B—C15B—C16B159.84 (8)C18D—C13D—C17D—C20D45.20 (11)
C13B—C14B—C15B—C16B32.35 (9)C14D—C13D—C17D—C20D164.01 (8)
C14B—C15B—C16B—C17B4.72 (9)C12D—C13D—C17D—C16D156.88 (7)
C15B—C16B—C17B—C20B153.19 (8)C18D—C13D—C17D—C16D78.21 (11)
C15B—C16B—C17B—C13B24.10 (9)C14D—C13D—C17D—C16D40.60 (8)
C12B—C13B—C17B—C20B75.80 (10)C16D—C17D—C20D—C21D178.10 (8)
C18B—C13B—C17B—C20B48.63 (12)C13D—C17D—C20D—C21D59.03 (11)
C14B—C13B—C17B—C20B167.65 (8)C16D—C17D—C20D—C22D56.45 (11)
C12B—C13B—C17B—C16B159.41 (7)C13D—C17D—C20D—C22D175.52 (8)
C18B—C13B—C17B—C16B76.17 (10)C21D—C20D—C22D—C23D60.58 (14)
C14B—C13B—C17B—C16B42.85 (8)C17D—C20D—C22D—C23D66.30 (13)
C16B—C17B—C20B—C21B178.54 (8)C20D—C22D—C23D—C24D177.03 (11)
C13B—C17B—C20B—C21B61.53 (11)C22D—C23D—C24D—S25D170.50 (9)
C16B—C17B—C20B—C22B53.94 (11)C23D—C24D—S25D—S25C68.36 (12)
C13B—C17B—C20B—C22B173.88 (8)C24C—S25C—S25D—C24D92.50 (10)
C21B—C20B—C22B—C23B65.69 (12)C2D—C3D—O31D—C32D97.75 (12)
C17B—C20B—C22B—C23B60.06 (13)C4D—C3D—O31D—C32D142.29 (10)
C20B—C22B—C23B—C24B173.02 (9)C3D—O31D—C32D—O33D2.95 (19)
C22B—C23B—C24B—S25B69.73 (13)C3D—O31D—C32D—C34D176.98 (9)
C23B—C24B—S25B—S25A67.46 (9)O33D—C32D—C34D—C35D8.64 (18)
C24A—S25A—S25B—C24B70.94 (9)O31D—C32D—C34D—C35D171.42 (10)
C2B—C3B—O31B—C32B72.97 (12)O33D—C32D—C34D—C39D171.73 (13)
C4B—C3B—O31B—C32B166.75 (8)O31D—C32D—C34D—C39D8.20 (14)
C3B—O31B—C32B—O33B3.40 (16)C39D—C34D—C35D—C36D0.89 (16)
C3B—O31B—C32B—C34B176.83 (8)C32D—C34D—C35D—C36D178.74 (10)
O33B—C32B—C34B—C35B14.31 (15)C34D—C35D—C36D—C37D0.22 (17)
O31B—C32B—C34B—C35B165.91 (9)C35D—C36D—C37D—C38D1.11 (16)
O33B—C32B—C34B—C39B164.72 (11)C35D—C36D—C37D—N40D178.56 (10)
O31B—C32B—C34B—C39B15.06 (13)C36D—C37D—C38D—C39D0.85 (15)
C39B—C34B—C35B—C36B0.33 (16)N40D—C37D—C38D—C39D178.82 (9)
C32B—C34B—C35B—C36B179.38 (9)C37D—C38D—C39D—C34D0.31 (15)
C34B—C35B—C36B—C37B0.38 (16)C35D—C34D—C39D—C38D1.16 (15)
C35B—C36B—C37B—C38B0.20 (16)C32D—C34D—C39D—C38D178.45 (10)
C35B—C36B—C37B—N40B179.58 (9)C36D—C37D—N40D—O41D22.29 (17)
C36B—C37B—C38B—C39B0.03 (17)C38D—C37D—N40D—O41D158.02 (12)
N40B—C37B—C38B—C39B179.81 (10)C36D—C37D—N40D—O42D158.71 (12)
C37B—C38B—C39B—C34B0.08 (18)C38D—C37D—N40D—O42D20.98 (16)
C35B—C34B—C39B—C38B0.10 (16)C11D—C12D—O51D—C52D84.22 (10)
C32B—C34B—C39B—C38B179.11 (10)C13D—C12D—O51D—C52D154.48 (8)
C36B—C37B—N40B—O41B2.84 (15)C12D—O51D—C52D—O53D2.82 (17)
C38B—C37B—N40B—O41B177.37 (11)C12D—O51D—C52D—C54D176.12 (7)
C36B—C37B—N40B—O42B176.30 (15)O53D—C52D—C54D—C55D1.71 (17)
C38B—C37B—N40B—O42B3.50 (18)O51D—C52D—C54D—C55D179.33 (9)
C11B—C12B—O51B—C52B86.46 (10)O53D—C52D—C54D—C59D177.41 (12)
C13B—C12B—O51B—C52B151.01 (8)O51D—C52D—C54D—C59D1.54 (13)
C12B—O51B—C52B—O53B5.50 (15)C59D—C54D—C55D—C56D0.16 (15)
C12B—O51B—C52B—C54B173.15 (7)C52D—C54D—C55D—C56D179.29 (10)
O53B—C52B—C54B—C59B176.07 (11)C54D—C55D—C56D—C57D0.10 (15)
O51B—C52B—C54B—C59B5.25 (13)C55D—C56D—C57D—C58D0.65 (15)
O53B—C52B—C54B—C55B5.30 (16)C55D—C56D—C57D—N60D179.55 (9)
O51B—C52B—C54B—C55B173.37 (9)C56D—C57D—C58D—C59D0.92 (14)
C59B—C54B—C55B—C56B1.77 (17)N60D—C57D—C58D—C59D179.28 (8)
C52B—C54B—C55B—C56B176.87 (10)C57D—C58D—C59D—C54D0.62 (13)
C54B—C55B—C56B—C57B0.95 (18)C55D—C54D—C59D—C58D0.11 (14)
C55B—C56B—C57B—C58B1.29 (17)C52D—C54D—C59D—C58D178.99 (9)
C55B—C56B—C57B—N60B177.20 (10)C56D—C57D—N60D—O61D8.63 (14)
C56B—C57B—C58B—C59B2.65 (15)C58D—C57D—N60D—O61D171.17 (10)
N60B—C57B—C58B—C59B175.86 (9)C56D—C57D—N60D—O62D172.00 (10)
C55B—C54B—C59B—C58B0.39 (15)C58D—C57D—N60D—O62D8.20 (13)
C52B—C54B—C59B—C58B178.20 (9)C6D—C7D—O71D—C72D95.17 (11)
C57B—C58B—C59B—C54B1.76 (14)C8D—C7D—O71D—C72D142.45 (8)
C56B—C57B—N60B—O61B8.68 (17)C7D—O71D—C72D—O73D3.00 (14)
C58B—C57B—N60B—O61B169.89 (13)C7D—O71D—C72D—C74D175.25 (7)
C56B—C57B—N60B—O62B172.58 (12)O73D—C72D—C74D—C75D3.39 (14)
C58B—C57B—N60B—O62B8.85 (15)O71D—C72D—C74D—C75D174.89 (9)
C6B—C7B—O71B—C72B89.95 (10)O73D—C72D—C74D—C79D178.07 (10)
C8B—C7B—O71B—C72B146.20 (8)O71D—C72D—C74D—C79D3.65 (12)
C7B—O71B—C72B—O73B4.09 (13)C79D—C74D—C75D—C76D1.11 (15)
C7B—O71B—C72B—C74B175.60 (7)C72D—C74D—C75D—C76D177.45 (9)
O73B—C72B—C74B—C75B7.83 (14)C74D—C75D—C76D—C77D1.58 (16)
O71B—C72B—C74B—C75B172.48 (8)C75D—C76D—C77D—C78D0.78 (16)
O73B—C72B—C74B—C79B171.76 (9)C75D—C76D—C77D—N80D179.98 (10)
O71B—C72B—C74B—C79B7.94 (12)C76D—C77D—C78D—C79D0.51 (16)
C79B—C74B—C75B—C76B0.09 (14)N80D—C77D—C78D—C79D178.70 (9)
C72B—C74B—C75B—C76B179.68 (9)C77D—C78D—C79D—C74D1.00 (15)
C74B—C75B—C76B—C77B0.15 (15)C75D—C74D—C79D—C78D0.22 (15)
C75B—C76B—C77B—C78B0.25 (15)C72D—C74D—C79D—C78D178.73 (9)
C75B—C76B—C77B—N80B179.96 (9)C76D—C77D—N80D—O81D10.08 (15)
C76B—C77B—C78B—C79B0.70 (14)C78D—C77D—N80D—O81D169.16 (10)
N80B—C77B—C78B—C79B179.58 (8)C76D—C77D—N80D—O82D170.88 (11)
C77B—C78B—C79B—C74B0.75 (13)C78D—C77D—N80D—O82D9.88 (15)
C75B—C74B—C79B—C78B0.37 (13)O103—C102—O104—C1054.9 (2)
C72B—C74B—C79B—C78B179.21 (8)C101—C102—O104—C105177.15 (11)
C76B—C77B—N80B—O81B11.44 (14)C102—O104—C105—C106147.30 (13)
C78B—C77B—N80B—O81B168.28 (10)O203—C202—O204—C20515.3 (4)
C76B—C77B—N80B—O82B169.05 (10)C201—C202—O204—C205165.4 (4)
C78B—C77B—N80B—O82B11.22 (14)C202—O204—C205—C206169.5 (3)
C10C—C1C—C2C—C3C57.56 (12)O213—C212—O214—C2156.4 (4)
C1C—C2C—C3C—O31C171.71 (8)C211—C212—O214—C215174.0 (3)
C1C—C2C—C3C—C4C56.22 (12)C212—O214—C215—C216105.6 (5)
O31C—C3C—C4C—C5C173.16 (8)C301—C302—C303—C304172.4 (5)
C2C—C3C—C4C—C5C55.95 (12)C302—C303—C304—C305171.8 (5)
C3C—C4C—C5C—C6C178.44 (8)C303—C304—C305—C306176.7 (5)

Experimental details

Crystal data
Chemical formulaC90H100N6O24S2·C4H8O2·0.25C6H14
Mr1823.53
Crystal system, space groupOrthorhombic, P212121
Temperature (K)100
a, b, c (Å)22.81 (2), 26.47 (3), 30.77 (3)
V3)18578 (31)
Z8
Radiation typeSynchrotron, λ = 0.59040 Å
µ (mm1)0.09
Crystal size (mm)0.15 × 0.03 × 0.03
Data collection
DiffractometerMar MAR315 CCD
diffractometer
Absorption correctionMulti-scan
(SCALEPACK; Otwinowski et al., 2003)
Tmin, Tmax0.987, 0.997
No. of measured, independent and
observed [I > 2σ(I)] reflections
247079, 88841, 85229
Rint0.043
(sin θ/λ)max1)0.847
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.045, 0.135, 1.02
No. of reflections88841
No. of parameters2324
No. of restraints38
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)1.78, 0.81
Absolute structureFlack (1983), 39133 Friedel pairs
Absolute structure parameter0.07 (3)

Computer programs: NECAT APS beamline Software, HKL-2000 (Otwinowski & Minor, 1997), SHELXD (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), ORTEP-3 (Farrugia, 1997) and pyMOL (DeLano, 2002).

 

Acknowledgements

Financial support from the University of Białystok within the project BST-124 is gratefully acknowledged. This work was supported in part by the Intra­mural Research Program of the NIH, National Cancer Institute, Center for Cancer Research. X-ray data were collected at the NECAT 24ID-C beamline of the Advanced Photon Source, Argonne National Laboratory. Use of the APS was supported by the US Department of Energy under contract No. W-31–109-Eng-38.

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Volume 67| Part 1| January 2011| Pages o74-o75
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