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organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoIUCrDATA
ISSN: 2414-3146
Volume 7| Part 10| October 2022| x220947
https://doi.org/10.1107/S2414314622009476

(1S,3R)-N-{(3S,10S,12S,13R,17R)-12-Hy­dr­oxy-17-[(R)-5-hy­dr­oxy­pentan-2-yl]-10,13-di­methyl­hexa­deca­hydro-1H-cyclo­penta­[a]phenanthren-3-yl}adamantane-1-carboxamide 0.25-hydrate

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Cristian Campos Fernandez,a* R. Procupez-Schtirbu,b V. H. Soto-Tellini,b J. C. Salazarb and Vojtech Jancikc

aEscuela de Quimica, Universidad de Costa, Rica, San Jose, 2060, Costa Rica, bEscuela de Quimica, Laboratorio de Quimica Supramolecular, Universidad de Costa Rica, San Jose, 2060, Costa Rica, and cCentro Conjunto de Investigacion en Quimica Sustentable UAE-UNAM, Carretera Toluca-Atlacomulco, km 14.5, Toluca, Mexico, 50200, Mexico
*Correspondence e-mail: cristian.campos@ucr.ac.cr

Edited by M. Bolte, Goethe-Universität Frankfurt, Germany (Received 20 May 2022; accepted 26 September 2022; online 11 October 2022)

The title compound, C35H57NO3·0.25H2O, was synthesized from de­oxy­cholic acid followed by a protection, a Mitsonobu substitution, a Staudinger reduction, formation of an amide and final reduction in the lateral chain. The compound crystallizes in the P1 space group with four steroid mol­ecules and one water mol­ecule in the triclinic cell unit. The crystal structure features O—H⋯O hydrogen bonding. The crystal studied was refined as a non-merohedral twin.

CCDC reference: 1900390

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[Scheme 3D1]
Chemical scheme
[Scheme 1]

Structure description

Bile salts are natural surfactants with a diverse biological activity, some of their deriv­atives show anti­proliferative, anti­microbial and anti­cancer activity (Huang et al., 2009[Huang, L., Sun, Y., Zhu, H., Zhang, Y., Xu, J. & Shen, Y. (2009). Steroids, 74, 701-706.]). Lately new compounds have been synthesized with a hydro­phobic expansion in the region 3β (Monte et al., 2009[Monte, M. J., Marin, J. J. G., Antelo, A. & Vazquez-Tato, J. (2009). World J. Gastroenterol. 15, 804-816.]); as a result, inter­esting supra­molecular properties arise and some of them show cytotoxic activity (Trillo et al., 2014[Trillo, J., Meijide, F., Jover, A., Soto, V. H., de Frutos, S., Chiara di Gregorio, M., Galantini, L. & Tato, J. V. (2014). RSC Adv. 4, 5598-5606.]). Hydro­phobic derivatives of bile acids have been demonstrated to exhibit biological activity against certain cells; these derivatives cause apoptosis (programmed cell death), throughout a series of biochemical reactions inside the cellular body.

For inclusion crystals of 3α,7αα,24-tetra­hydroxy­cholane with aromatic compounds, see: Liu et al. (2013[Liu, W., Kin, Y., Nakano, K., Hisaki, I., Tohnai, N. & Miyata, M. (2013). Chem. Lett. 42, 143-145.]). For the inclusion abilities of cholic acid and its derivatives, see: Sada et al. (1994[Sada, K., Kondo, T., Yasuda, Y., Miyata, M. & Miki, K. (1994). Chem. Lett. 23, 727-730.]). For the lamellar structure formed by an adamantyl derivative of cholic acid, see: Soto et al. (2006[Soto Tellini, V. H., Jover, A., Galantini, L., Pavel, N. V., Meijide, F. & Vázquez Tato, J. (2006). J. Phys. Chem. B, 110, 13679-13681.]).

There are four independent mol­ecules, which do not show any significant differences, and one water mol­ecule in the asymmetric unit of the title compound (Fig. 1[link]), which crystallizes in space group P1. The crystal structure features extensive O—H⋯O hydrogen bonding (Table 1[link], Fig. 2[link]), leading to the formation of a two-dimensional network parallel to (010).

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A D⋯A D—H⋯A
O1_1—H1_1⋯O1_4 0.88 (2) 1.85 (3) 2.717 (5) 172 (6)
O2_1—H2_1⋯O3_3i 0.87 (2) 2.02 (3) 2.882 (4) 170 (5)
O1_2—H1_2⋯O1_3ii 0.88 (2) 1.86 (4) 2.686 (5) 154 (7)
O2_2—H2_2⋯O1_1 0.87 (2) 1.93 (3) 2.795 (4) 171 (5)
C22_2—H22A_2⋯O3_2 0.99 2.64 3.159 (7) 113
O1_3—H1_3⋯O3_2 0.88 (2) 1.76 (3) 2.627 (5) 167 (6)
O2_3—H2_3⋯O2_2 0.87 (2) 2.05 (3) 2.913 (4) 173 (5)
O1_4—H1_4⋯O3_1ii 0.88 (2) 1.92 (3) 2.796 (6) 174 (6)
O1_4—H1_4⋯O3′_1ii 0.88 (2) 2.20 (5) 2.881 (14) 135 (5)
O2_4—H2_4⋯O2_1ii 0.74 (5) 2.16 (5) 2.869 (4) 163 (6)
C22_4—H22A_4⋯O10_4 0.99 2.58 3.152 (13) 116
O1W—H1W⋯O2_4 0.86 (2) 2.16 (2) 3.001 (5) 170 (7)
O1W—H2W⋯O1_2 0.86 (2) 1.93 (3) 2.762 (6) 165 (8)
Symmetry codes: (i) x+1, y, z+1; (ii) [x, y, z-1].
[Figure 1]
Figure 1
One of the four mol­ecules in the asymmetric unit of the title compound; disordered atoms (N1, O3, C25–C33) and the water mol­ecule are omitted for clarity.
[Figure 2]
Figure 2
Packing diagram for the title compound.

Synthesis and crystallization

The compound was initially obtained by the coupling of methyl 3β-amino­deoxy­cholate with adamantane-1-carbonyl chloride. Subsequently and after deprotecting the 24 position, the acid group was reduced with borane. The synthesis followed previously published methods (Trillo et al., 2014[Trillo, J., Meijide, F., Jover, A., Soto, V. H., de Frutos, S., Chiara di Gregorio, M., Galantini, L. & Tato, J. V. (2014). RSC Adv. 4, 5598-5606.]).

Refinement

Crystal data, data collection and structure refinement details are summarized in Table 2[link]. The title compound crystallized as a non-merohedral twin (determined with CELL_NOW; Sheldrick, 2008a[Sheldrick, G. M. (2008a). CELL_NOW. University of Göttingen, Germany.]) and an approximate ratio between the domains of 52:48% (determined with the refinement against hkl5 file). The data were integrated using the two orientation matrixes and TWINABS (Sheldrick, 2012[Sheldrick, G. M. (2012). TWINABS2012/1. University of Göttingen, Germany.]) was used to generate the merged hkl4 file that contained only non-overlapped reflections belonging to the first domain and an hkl5 file containing single and overlapped reflections for both domains. As the refinement against the merged hkl4 file gave better results, it was selected over the hkl5 refinement. In case of H1N_1 and H1N′_1, FLAT 0.3 was used to keep the disordered protons close to the plane of the corresponding position of the disordered HN—C(O) peptide bond. The disordered groups (residue 1: HN—C(O), residue 4: adamantane carbonyl group) were refined using geometry (FLAT, SADI and SAME) and Uij restraints (SIMU and RIGU) implemented in SHELXL (Sheldrick, 2015b[Sheldrick, G. M. (2015b). Acta Cryst. C71, 3-8.]). Noteworthy, Q1 (0.32 e− Å−1) corresponds to a second position of the OH group of residue 4 that does not modify appreciably the molecular conformation. However, as the occupancy is only about 8%, it was not refined.

Table 2
Experimental details

Crystal data
Chemical formula C35H57NO3·0.25H2O
Mr 544.32
Crystal system, space group Triclinic, P1
Temperature (K) 100
a, b, c (Å) 11.8289 (6), 16.7287 (8), 17.7234 (9)
α, β, γ (°) 116.2071 (14), 91.0059 (15), 100.4537 (15)
V (Å3) 3075.4 (3)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.07
Crystal size (mm) 0.50 × 0.30 × 0.20
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (TWINABS; Sheldrick, 2012[Sheldrick, G. M. (2012). TWINABS2012/1. University of Göttingen, Germany.])
Tmin, Tmax 0.691, 0.745
No. of measured, independent and observed [I > 2σ(I)] reflections 22679, 22679, 18020
Rint 0.049
(sin θ/λ)max (Å−1) 0.606
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.062, 0.121, 1.07
No. of reflections 22679
No. of parameters 1612
No. of restraints 999
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.32, −0.25
Absolute structure Flack x determined using 7166 quotients [(I+)−(I−)]/[(I+)+(I−)] (Parsons et al., 2013[Parsons, S., Flack, H. D. & Wagner, T. (2013). Acta Cryst. B69, 249-259.])
Absolute structure parameter 0.2 (3)
Computer programs: APEX2 and SAINT (Bruker, 2015[Bruker (2015). APEX3 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]), SHELXT2014/5 (Sheldrick, 2015a[Sheldrick, G. M. (2015a). Acta Cryst. A71, 3-8.]), SHELXL2018/3 (Sheldrick, 2015b[Sheldrick, G. M. (2015b). Acta Cryst. C71, 3-8.]), SHELXTL (Sheldrick, 2008b[Sheldrick, G. M. (2008b). Acta Cryst. A64, 112-122.]).

Structural data

CCDC reference: 1900390

Crystal structure: contains datablock I. DOI: https://doi.org/10.1107/S2414314622009476/bt4124sup1.cif

Supporting information file. DOI: https://doi.org/10.1107/S2414314622009476/bt4124sup3.txt

Supporting information file. DOI: https://doi.org/10.1107/S2414314622009476/bt4124sup4.txt

Full stereochemistry diagram. DOI: https://doi.org/10.1107/S2414314622009476/bt4124sup5.pdf

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S2414314622009476/bt4124Isup7.hkl

checkCIF report


Computing details top

Data collection: APEX2 (Bruker, 2015); cell refinement: SAINT (Bruker, 2015); data reduction: SAINT (Bruker, 2015); program(s) used to solve structure: SHELXT2014/5 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018/3 (Sheldrick, 2015b); molecular graphics: SHELXTL (Sheldrick, 2008b); software used to prepare material for publication: SHELXTL (Sheldrick, 2008b).

(1S,3R)-N-{(3S,10S,12S,13R,17R)-12-Hydroxy-17-[(R)-5-hydroxypentan-2-yl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl}adamantane-1-carboxamide 0.25-hydrate top
Crystal data top
C35H57NO3·0.25H2OZ = 4
Mr = 544.32F(000) = 1202
Triclinic, P1Dx = 1.176 Mg m−3
a = 11.8289 (6) ÅMo Kα radiation, λ = 0.71073 Å
b = 16.7287 (8) ÅCell parameters from 9865 reflections
c = 17.7234 (9) Åθ = 2.6–25.4°
α = 116.2071 (14)°µ = 0.07 mm−1
β = 91.0059 (15)°T = 100 K
γ = 100.4537 (15)°Block, pale yellow
V = 3075.4 (3) Å30.50 × 0.30 × 0.20 mm
Data collection top
Bruker APEXII CCD
diffractometer		22679 independent reflections
Radiation source: sealed tube, Siemens KFFMO2K-90 with curved graphite18020 reflections with I > 2σ(I)
Detector resolution: 10.4167 pixels mm-1Rint = 0.049
φ and ω scansθmax = 25.5°, θmin = 2.5°
Absorption correction: multi-scan
(TWINABS; Sheldrick, 2012)		h = −14→14
Tmin = 0.691, Tmax = 0.745k = −20→20
22679 measured reflectionsl = −21→21
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.062H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.121 w = 1/[σ2(Fo2) + (0.0371P)2 + 2.3114P]
where P = (Fo2 + 2Fc2)/3
S = 1.07(Δ/σ)max < 0.001
22679 reflectionsΔρmax = 0.32 e Å−3
1612 parametersΔρmin = −0.25 e Å−3
999 restraintsAbsolute structure: Flack x determined using 7166 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.2 (3)
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Carbon-bound hydrogen atoms were placed in idealized positions and refined with a riding model. N-H hydrogen atoms were localized from the residual electron density map and refined with Uij tied to the parent atom with distance restraints.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
O1_10.5482 (3)0.4623 (2)0.4910 (2)0.0333 (8)
H1_10.599 (4)0.503 (3)0.484 (4)0.050*
O2_10.8067 (3)0.54051 (19)0.96446 (19)0.0224 (7)
H2_10.864 (3)0.570 (3)1.004 (2)0.034*
C23_10.7913 (5)0.3837 (4)1.1763 (3)0.0395 (14)
H23_10.7547760.4344641.2144220.047*
C25_10.8377 (7)0.3765 (5)1.3076 (4)0.024 (2)0.726 (8)
O3_10.8380 (4)0.4588 (3)1.3472 (3)0.0347 (15)0.726 (8)
N1_10.8200 (7)0.3340 (5)1.2232 (4)0.024 (2)0.726 (8)
H1N_10.816 (6)0.278 (2)1.197 (4)0.029*0.726 (8)
C26_10.8464 (4)0.3129 (3)1.3495 (3)0.0230 (10)
C25'_10.805 (2)0.3598 (16)1.3003 (11)0.030 (4)0.274 (8)
O3'_10.7242 (12)0.3987 (10)1.3260 (8)0.047 (4)0.274 (8)
N1'_10.8516 (19)0.3530 (17)1.2308 (11)0.031 (5)0.274 (8)
H1N'_10.905 (9)0.326 (9)1.213 (6)0.037*0.274 (8)
C1_10.5908 (4)0.4629 (3)0.5672 (3)0.0239 (10)
H1A_10.6650900.4424600.5588410.029*
H1B_10.5353170.4185890.5784310.029*
C2_10.6094 (4)0.5549 (3)0.6434 (3)0.0258 (11)
H2A_10.5502570.5877110.6381480.031*
H2B_10.6863320.5911760.6450940.031*
C3_10.6020 (4)0.5472 (3)0.7259 (3)0.0250 (10)
H3A_10.5249550.5106730.7234970.030*
H3B_10.6081720.6089690.7730850.030*
C4_10.6953 (4)0.5035 (3)0.7456 (3)0.0210 (10)
H4_10.7067250.4523650.6910840.025*
C5_10.8099 (4)0.5730 (3)0.7791 (3)0.0284 (11)
H5A_10.8728340.5414370.7769920.043*
H5B_10.8066020.6171240.8377080.043*
H5C_10.8237280.6048770.7441190.043*
C6_10.6547 (4)0.4631 (3)0.8049 (3)0.0219 (10)
H6_10.6415450.5142120.8588000.026*
C7_10.5379 (4)0.3921 (3)0.7687 (3)0.0326 (12)
H7A_10.4722850.4222980.7890470.039*
H7B_10.5293120.3635230.7061190.039*
C8_10.5392 (4)0.3191 (3)0.7995 (3)0.0357 (13)
H8A_10.4684680.3097580.8261600.043*
H8B_10.5457360.2601870.7521370.043*
C9_10.6466 (4)0.3594 (3)0.8641 (3)0.0257 (11)
H9_10.6247200.4070450.9167360.031*
C10_10.7331 (4)0.4104 (3)0.8285 (3)0.0194 (10)
C11_10.7771 (4)0.3452 (3)0.7475 (3)0.0297 (11)
H11A_10.7122280.3112800.7028960.045*
H11B_10.8120530.3024390.7591090.045*
H11C_10.8351360.3804880.7288520.045*
C12_10.8385 (4)0.4657 (3)0.8951 (3)0.0176 (9)
H12_10.8998970.4905330.8684040.021*
C13_10.8879 (4)0.4060 (3)0.9270 (3)0.0183 (9)
H13A_10.9508910.4452500.9730860.022*
H13B_10.9221750.3615600.8802980.022*
C14_10.7982 (4)0.3538 (3)0.9599 (3)0.0186 (9)
H14_10.7666320.4006761.0075330.022*
C15_10.6959 (4)0.2962 (3)0.8904 (3)0.0267 (11)
H15_10.7262630.2515500.8402200.032*
C16_10.6027 (4)0.2434 (4)0.9183 (4)0.0412 (14)
H16A_10.5456930.2009760.8689510.049*
H16B_10.5616430.2864580.9606400.049*
C17_10.6512 (4)0.1888 (4)0.9569 (4)0.0410 (14)
H17A_10.5883910.1608370.9794360.049*
H17B_10.6813560.1390490.9122740.049*
C18_10.7484 (4)0.2502 (3)1.0281 (3)0.0274 (11)
H18_10.7808740.2101691.0473050.033*
C19_10.8478 (4)0.2969 (3)0.9966 (3)0.0203 (10)
C20_10.9054 (4)0.2249 (3)0.9296 (3)0.0323 (12)
H20A_10.8501470.1872480.8789250.048*
H20B_10.9289620.1861690.9526510.048*
H20C_10.9734960.2556440.9147090.048*
C21_10.9412 (4)0.3551 (3)1.0719 (3)0.0229 (10)
H21A_10.9726900.3144471.0897490.027*
H21B_11.0052770.3867281.0533270.027*
C22_10.8969 (5)0.4259 (3)1.1477 (3)0.0326 (12)
H22A_10.8764690.4722971.1326760.039*
H22B_10.9594750.4571581.1953200.039*
C24_10.7015 (4)0.3182 (4)1.1034 (3)0.0371 (13)
H24A_10.6608580.3538261.0841890.044*
H24B_10.6436450.2841851.1242060.044*
C27_10.8646 (4)0.3732 (3)1.4442 (3)0.0252 (10)
H27A_10.7977690.4025331.4622660.030*
H27B_10.9348530.4217511.4586700.030*
C28_10.7377 (4)0.2382 (3)1.3280 (3)0.0315 (12)
H28A_10.7249370.1984871.2661460.038*
H28B_10.6695660.2661521.3451490.038*
C29_10.9514 (4)0.2685 (3)1.3226 (3)0.0293 (11)
H29A_10.9411380.2295971.2606380.035*
H29B_11.0223320.3164141.3368370.035*
C30_10.9640 (4)0.2107 (3)1.3681 (3)0.0249 (11)
H30_11.0322370.1818471.3500820.030*
C31_10.9827 (4)0.2723 (3)1.4634 (3)0.0333 (12)
H31A_11.0536790.3202061.4776960.040*
H31B_10.9927640.2360081.4936260.040*
C32_10.8781 (4)0.3165 (3)1.4915 (3)0.0313 (12)
H32_10.8897300.3567391.5539150.038*
C33_10.7690 (4)0.2410 (4)1.4686 (3)0.0367 (13)
H33A_10.7773950.2039551.4983150.044*
H33B_10.7008010.2685571.4868320.044*
C34_10.7516 (4)0.1812 (3)1.3744 (3)0.0336 (12)
H34_10.6802940.1324591.3598000.040*
C35_10.8556 (4)0.1369 (3)1.3465 (3)0.0297 (11)
H35A_10.8643800.0994001.3757310.036*
H35B_10.8435800.0965571.2847990.036*
O1_20.3373 (4)0.4266 (3)−0.0444 (2)0.0534 (11)
H1_20.292 (5)0.405 (5)−0.092 (3)0.080*
O2_20.3536 (2)0.33539 (19)0.38745 (18)0.0201 (7)
H2_20.409 (3)0.377 (3)0.424 (3)0.030*
O3_20.1866 (5)0.1980 (3)0.7377 (3)0.0728 (15)
N1_20.1928 (3)0.0826 (3)0.6147 (3)0.0287 (9)
H1N_20.196 (4)0.028 (2)0.588 (3)0.034*
C1_20.2741 (5)0.3941 (4)0.0063 (3)0.0483 (16)
H1A_20.2198490.335840−0.0300240.058*
H1B_20.2284240.4386110.0410860.058*
C2_20.3568 (5)0.3794 (4)0.0637 (3)0.0384 (13)
H2A_20.4048580.3370520.0286930.046*
H2B_20.4090670.4382450.1012740.046*
C3_20.2913 (4)0.3407 (3)0.1168 (3)0.0294 (11)
H3A_20.2291720.2884760.0793910.035*
H3B_20.2538740.3877540.1580550.035*
C4_20.3654 (4)0.3087 (3)0.1650 (3)0.0238 (10)
H4_20.4088200.2658300.1235180.029*
C5_20.4537 (4)0.3898 (3)0.2311 (3)0.0314 (12)
H5A_20.4960620.4243260.2040770.047*
H5B_20.5081980.3675940.2555070.047*
H5C_20.4134530.4294210.2759100.047*
C6_20.2886 (4)0.2566 (3)0.2047 (3)0.0197 (10)
H6_20.2491900.3010180.2485370.024*
C7_20.1921 (4)0.1779 (3)0.1393 (3)0.0262 (11)
H7A_20.1213170.2008930.1367410.031*
H7B_20.2185590.1533610.0822120.031*
C8_20.1665 (4)0.1031 (3)0.1682 (3)0.0285 (11)
H8A_20.0830220.0874710.1729980.034*
H8B_20.1913970.0473650.1283590.034*
C9_20.2374 (4)0.1457 (3)0.2548 (3)0.0198 (10)
H9_20.1921010.1874450.2955030.024*
C10_20.3455 (4)0.2076 (3)0.2474 (3)0.0179 (9)
C11_20.4273 (4)0.1525 (3)0.1884 (3)0.0251 (10)
H11A_20.3882340.1181570.1305710.038*
H11B_20.4478770.1100290.2079200.038*
H11C_20.4975890.1942790.1892090.038*
C12_20.4126 (3)0.2661 (3)0.3357 (3)0.0181 (9)
H12_20.4901800.2963990.3292080.022*
C13_20.4307 (4)0.2072 (3)0.3796 (3)0.0201 (10)
H13A_20.4864140.1693970.3499970.024*
H13B_20.4662900.2481680.4383360.024*
C14_20.3207 (4)0.1441 (3)0.3825 (3)0.0196 (10)
H14_20.2667090.1839540.4137080.024*
C15_20.2620 (4)0.0833 (3)0.2913 (3)0.0205 (10)
H15_20.3179850.0474490.2573140.025*
C16_20.1520 (4)0.0159 (3)0.2873 (3)0.0263 (11)
H16A_20.0915500.0500020.3137180.032*
H16B_20.122722−0.0259060.2273640.032*
C17_20.1746 (4)−0.0396 (3)0.3324 (3)0.0302 (11)
H17A_20.101035−0.0794160.3314650.036*
H17B_20.228292−0.0791120.3020460.036*
C18_20.2264 (4)0.0215 (3)0.4236 (3)0.0253 (11)
H18_20.245682−0.0189560.4476920.030*
C19_20.3411 (4)0.0887 (3)0.4306 (3)0.0236 (10)
C20_20.4347 (4)0.0336 (3)0.3936 (4)0.0352 (13)
H20A_20.417655−0.0000730.3318680.053*
H20B_20.435689−0.0094990.4170560.053*
H20C_20.5104550.0751770.4081620.053*
C21_20.3817 (4)0.1503 (3)0.5245 (3)0.0288 (11)
H21A_20.4050480.1127750.5498740.035*
H21B_20.4511850.1961160.5294280.035*
C22_20.2921 (4)0.2004 (3)0.5761 (3)0.0320 (12)
H22A_20.3240270.2350330.6363870.038*
H22B_20.2760550.2445750.5563660.038*
C23_20.1799 (4)0.1351 (3)0.5680 (3)0.0286 (11)
H23_20.1204530.1720360.5931350.034*
C24_20.1369 (4)0.0716 (3)0.4759 (3)0.0269 (11)
H24A_20.1108230.1074490.4495720.032*
H24B_20.0688610.0258290.4731640.032*
C25_20.1938 (5)0.1187 (3)0.6983 (3)0.0333 (12)
C26_20.2088 (4)0.0612 (3)0.7429 (3)0.0244 (10)
C27_20.1450 (5)0.0927 (4)0.8218 (3)0.0352 (12)
H27A_20.0608700.0796750.8049180.042*
H27B_20.1712770.1593560.8566890.042*
C28_20.1693 (4)−0.0417 (3)0.6897 (3)0.0298 (11)
H28A_20.212025−0.0624290.6393120.036*
H28B_20.085748−0.0568810.6700820.036*
C29_20.3398 (4)0.0824 (3)0.7717 (3)0.0324 (12)
H29A_20.3830250.0628450.7214570.039*
H29B_20.3673760.1489070.8065620.039*
C30_20.3623 (4)0.0324 (3)0.8233 (3)0.0327 (12)
H30_20.4471170.0461990.8411100.039*
C31_20.2980 (5)0.0652 (4)0.9010 (3)0.0431 (14)
H31A_20.3250110.1317880.9354450.052*
H31B_20.3139500.0350380.9359120.052*
C32_20.1683 (5)0.0430 (4)0.8743 (3)0.0413 (14)
H32_20.1258180.0636180.9256430.050*
C33_20.1265 (5)−0.0593 (4)0.8193 (4)0.0429 (14)
H33A_20.139505−0.0922440.8522800.052*
H33B_20.042560−0.0732050.8016140.052*
C34_20.1912 (4)−0.0905 (3)0.7423 (3)0.0324 (12)
H34_20.163807−0.1577420.7070610.039*
C35_20.3202 (4)−0.0696 (3)0.7698 (3)0.0347 (12)
H35A_20.334867−0.1019360.8029650.042*
H35B_20.362745−0.0910740.7193080.042*
O1_30.1496 (3)0.3589 (2)0.8414 (2)0.0377 (9)
H1_30.171 (5)0.310 (3)0.805 (3)0.057*
O2_30.2094 (3)0.4679 (2)0.41643 (19)0.0230 (7)
H2_30.252 (4)0.428 (3)0.403 (3)0.034*
O3_30.0159 (3)0.6303 (2)0.0795 (2)0.0304 (8)
N1_30.1909 (3)0.6626 (3)0.1498 (3)0.0285 (9)
H1N_30.262 (3)0.676 (3)0.151 (3)0.034*
C1_30.1007 (4)0.3840 (3)0.7836 (3)0.0278 (11)
H1A_30.0559680.4310890.8144470.033*
H1B_30.0459230.3300940.7403590.033*
C2_30.1883 (4)0.4201 (3)0.7398 (3)0.0225 (10)
H2A_30.2318240.3727460.7072260.027*
H2B_30.2440260.4736730.7825440.027*
C3_30.1296 (4)0.4475 (3)0.6801 (3)0.0221 (10)
H3A_30.0858960.3914990.6316410.027*
H3B_30.0728750.4838730.7103970.027*
C4_30.2104 (4)0.5021 (3)0.6458 (3)0.0197 (10)
H4_30.2535060.5589880.6948800.024*
C5_30.2988 (4)0.4467 (3)0.5977 (3)0.0276 (11)
H5A_30.2592020.3937300.5460650.041*
H5B_30.3360840.4261570.6337030.041*
H5C_30.3575070.4850670.5826100.041*
C6_30.1429 (3)0.5299 (3)0.5896 (3)0.0182 (9)
H6_30.1047060.4723640.5390120.022*
C7_30.0453 (4)0.5790 (3)0.6330 (3)0.0213 (10)
H7A_3−0.0271020.5339640.6238120.026*
H7B_30.0679250.6156790.6946500.026*
C8_30.0276 (4)0.6412 (3)0.5924 (3)0.0223 (10)
H8A_3−0.0539160.6270870.5684830.027*
H8B_30.0485310.7061430.6347180.027*
C9_30.1078 (3)0.6208 (3)0.5227 (3)0.0190 (9)
H9_30.0657500.5640430.4729140.023*
C10_30.2099 (4)0.5943 (3)0.5560 (3)0.0176 (9)
C11_30.2896 (4)0.6752 (3)0.6284 (3)0.0218 (10)
H11A_30.3563100.6553940.6428300.033*
H11B_30.2473070.6994740.6779080.033*
H11C_30.3165100.7228060.6108870.033*
C12_30.2792 (4)0.5509 (3)0.4811 (3)0.0195 (10)
H12_30.3487040.5366620.5014480.023*
C13_30.3190 (4)0.6165 (3)0.4433 (3)0.0219 (10)
H13A_30.3582970.5852020.3927760.026*
H13B_30.3762410.6695020.4851700.026*
C14_30.2203 (4)0.6510 (3)0.4176 (3)0.0190 (9)
H14_30.1684470.5960580.3718060.023*
C15_30.1456 (4)0.6910 (3)0.4902 (3)0.0199 (10)
H15_30.1935610.7473820.5371620.024*
C16_30.0416 (4)0.7157 (3)0.4591 (3)0.0227 (10)
H16A_3−0.0109090.6590970.4175310.027*
H16B_3−0.0014880.7461230.5075650.027*
C17_30.0776 (4)0.7786 (3)0.4181 (3)0.0246 (10)
H17A_30.1196190.8387830.4620100.030*
H17B_30.0073570.7875630.3943210.030*
C18_30.1549 (4)0.7406 (3)0.3475 (3)0.0227 (10)
H18_30.1845450.7898420.3309440.027*
C19_30.2617 (4)0.7165 (3)0.3784 (3)0.0213 (10)
C20_30.3431 (4)0.8042 (3)0.4429 (3)0.0344 (12)
H20A_30.4136970.7894370.4583010.052*
H20B_30.3044870.8331310.4935490.052*
H20C_30.3631250.8461550.4179180.052*
C21_30.3280 (4)0.6724 (3)0.3019 (3)0.0308 (12)
H21A_30.3578610.7181380.2819330.037*
H21B_30.3954890.6556030.3205700.037*
C22_30.2577 (4)0.5892 (3)0.2289 (3)0.0322 (12)
H22A_30.2320920.5413000.2471370.039*
H22B_30.3064770.5653920.1824730.039*
C23_30.1518 (4)0.6102 (3)0.1964 (3)0.0277 (11)
H23_30.1003740.5511560.1560250.033*
C24_30.0836 (4)0.6602 (3)0.2695 (3)0.0251 (10)
H24A_30.0249110.6826180.2479560.030*
H24B_30.0416150.6155900.2872500.030*
C25_30.1205 (4)0.6638 (3)0.0908 (3)0.0222 (10)
C26_30.1742 (4)0.7068 (3)0.0363 (3)0.0205 (10)
C27_30.1091 (4)0.7802 (3)0.0407 (3)0.0333 (12)
H27A_30.0253620.7532020.0247990.040*
H27B_30.1199030.8297780.0993220.040*
C28_30.3039 (4)0.7502 (4)0.0600 (3)0.0333 (12)
H28A_30.3171850.7995840.1188320.040*
H28B_30.3474560.7037370.0569110.040*
C29_30.1569 (5)0.6317 (3)−0.0551 (3)0.0327 (12)
H29A_30.1989280.584087−0.0593930.039*
H29B_30.0736140.603062−0.0718940.039*
C30_30.2011 (5)0.6708 (3)−0.1151 (3)0.0367 (13)
H30_30.1892330.620939−0.1744670.044*
C31_30.1360 (5)0.7429 (4)−0.1093 (3)0.0413 (14)
H31A_30.0525120.715405−0.1260780.050*
H31B_30.1639430.767832−0.1485230.050*
C32_30.1542 (4)0.8191 (4)−0.0194 (4)0.0378 (13)
H32_30.1111910.866613−0.0159860.045*
C33_30.2826 (5)0.8617 (3)0.0062 (3)0.0389 (13)
H33A_30.3121430.888237−0.0315910.047*
H33B_30.2949470.9111600.0649300.047*
C34_30.3470 (4)0.7887 (4)−0.0004 (3)0.0351 (13)
H34_30.4313940.8165880.0158770.042*
C35_30.3295 (5)0.7135 (4)−0.0895 (3)0.0399 (13)
H35A_30.3726060.666614−0.0932270.048*
H35B_30.3594290.738274−0.1283840.048*
O1_40.7055 (3)0.5760 (3)0.4538 (2)0.0421 (9)
H1_40.750 (5)0.542 (4)0.420 (3)0.063*
O2_40.6746 (3)0.6801 (2)0.0285 (2)0.0244 (8)
H2_40.696 (5)0.638 (4)0.010 (4)0.037*
C1_40.6439 (4)0.6119 (4)0.4086 (3)0.0333 (12)
H1A_40.6070550.6598490.4492610.040*0.99 (6)
H1B_40.5818090.5624670.3676560.040*0.99 (6)
C2_40.7221 (4)0.6512 (3)0.3621 (3)0.0273 (11)
H2A_40.7642490.6048150.3253300.033*
H2B_40.7800020.7040090.4036270.033*
C3_40.6567 (4)0.6820 (3)0.3075 (3)0.0206 (10)
H3A_40.6198180.7319240.3449070.025*
H3B_40.5944980.6305110.2692840.025*
C4_40.7349 (4)0.7153 (3)0.2540 (3)0.0193 (10)
H4_40.8047480.7596400.2918360.023*
C5_40.7748 (4)0.6340 (3)0.1858 (3)0.0287 (11)
H5A_40.7087300.5930030.1443710.043*
H5B_40.8072570.6010670.2119190.043*
H5C_40.8340430.6556570.1572370.043*
C6_40.6735 (3)0.7639 (3)0.2144 (3)0.0182 (9)
H6_40.6075720.7173760.1735590.022*
C7_40.6218 (4)0.8417 (3)0.2803 (3)0.0223 (10)
H7A_40.6700850.8711030.3355540.027*
H7B_40.5424890.8175140.2882260.027*
C8_40.6197 (4)0.9115 (3)0.2449 (3)0.0210 (10)
H8A_40.5405580.9219100.2406910.025*
H8B_40.6723770.9704820.2814620.025*
C9_40.6608 (4)0.8670 (3)0.1571 (3)0.0182 (9)
H9_40.5919820.8223420.1182260.022*
C10_40.7445 (3)0.8101 (3)0.1664 (3)0.0161 (9)
C11_40.8583 (4)0.8703 (3)0.2209 (3)0.0211 (10)
H11A_40.9113420.8315790.2208280.032*
H11B_40.8424150.9066370.2789490.032*
H11C_40.8935580.9109570.1975180.032*
C12_40.7735 (4)0.7506 (3)0.0776 (3)0.0184 (9)
H12_40.8371630.7208820.0832990.022*
C13_40.8147 (4)0.8068 (3)0.0310 (3)0.0207 (10)
H13A_40.8248050.764479−0.0276130.025*
H13B_40.8915830.8457450.0588450.025*
C14_40.7343 (4)0.8680 (3)0.0272 (3)0.0180 (9)
H14_40.6594050.826670−0.0048850.022*
C15_40.7082 (4)0.9283 (3)0.1170 (3)0.0172 (9)
H15_40.7825780.9687530.1508810.021*
C16_40.6258 (4)0.9887 (3)0.1163 (3)0.0225 (10)
H16A_40.5486080.9500490.0890450.027*
H16B_40.6174731.0311140.1752730.027*
C17_40.6692 (4)1.0436 (3)0.0689 (3)0.0250 (10)
H17A_40.7409671.0884640.1007600.030*
H17B_40.6104811.0777680.0660470.030*
C18_40.6935 (4)0.9829 (3)−0.0207 (3)0.0203 (10)
H18_40.7317371.024503−0.0437950.024*
C19_40.7797 (4)0.9236 (3)−0.0210 (3)0.0212 (10)
C20_40.8990 (4)0.9863 (3)0.0208 (3)0.0299 (11)
H20A_40.9570320.9490000.0127240.045*
H20B_40.8954421.0225090.0814960.045*
H20C_40.9202261.027034−0.0051630.045*
C21_40.7930 (4)0.8617 (3)−0.1132 (3)0.0289 (11)
H21A_40.8312000.899899−0.1389420.035*
H21B_40.8443080.820584−0.1144290.035*
C22_40.6790 (5)0.8040 (3)−0.1669 (3)0.0357 (13)
H22A_40.6942690.766053−0.2254730.043*
H22B_40.6424270.762757−0.1437530.043*
C23_40.5967 (4)0.8636 (3)−0.1680 (3)0.0305 (12)
H23_40.5199760.823394−0.1973600.037*
C24_40.5806 (4)0.9279 (3)−0.0781 (3)0.0244 (10)
H24A_40.5357650.891844−0.0527040.029*
H24B_40.5343840.970838−0.0799900.029*
N1_40.6394 (3)0.9150 (3)−0.2140 (2)0.0265 (9)
H1N_40.676 (4)0.969 (2)−0.190 (3)0.032*
C25_40.6397 (12)0.8718 (7)−0.3001 (5)0.033 (3)0.511 (5)
O10_40.5972 (14)0.7907 (6)−0.3431 (6)0.071 (5)0.511 (5)
C26_40.6906 (8)0.9295 (6)−0.3434 (5)0.027 (2)0.511 (5)
C27_40.6106 (6)0.9076 (6)−0.4215 (5)0.0320 (19)0.511 (5)
H27A_40.5965460.841379−0.4598050.038*0.511 (5)
H27B_40.5352870.923205−0.4040800.038*0.511 (5)
C28_40.7161 (8)1.0325 (5)−0.2844 (5)0.042 (2)0.511 (5)
H28A_40.7697121.046528−0.2345670.051*0.511 (5)
H28B_40.6434161.051594−0.2641290.051*0.511 (5)
C29_40.8054 (6)0.9033 (6)−0.3723 (5)0.036 (2)0.511 (5)
H29A_40.8588590.917399−0.3224270.043*0.511 (5)
H29B_40.7917410.836868−0.4097140.043*0.511 (5)
C30_40.8607 (8)0.9547 (7)−0.4198 (6)0.040 (2)0.511 (5)
H30_40.9350860.936182−0.4387610.049*0.511 (5)
C31_40.7771 (7)0.9335 (6)−0.4966 (5)0.035 (2)0.511 (5)
H31A_40.8120720.967752−0.5269180.042*0.511 (5)
H31B_40.7630820.867661−0.5361090.042*0.511 (5)
C32_40.6623 (8)0.9601 (6)−0.4684 (6)0.034 (2)0.511 (5)
H32_40.6078170.945872−0.5185840.041*0.511 (5)
C33_40.6859 (9)1.0622 (6)−0.4077 (6)0.047 (2)0.511 (5)
H33A_40.7179701.097240−0.4380020.056*0.511 (5)
H33B_40.6123441.079939−0.3879140.056*0.511 (5)
C34_40.7708 (9)1.0853 (6)−0.3320 (6)0.051 (3)0.511 (5)
H34_40.7866431.152290−0.2936560.061*0.511 (5)
C35_40.8826 (8)1.0561 (6)−0.3626 (6)0.053 (3)0.511 (5)
H35A_40.9170551.089426−0.3938720.064*0.511 (5)
H35B_40.9384161.071921−0.3133770.064*0.511 (5)
C25'_40.6223 (12)0.8760 (7)−0.3004 (5)0.032 (3)0.489 (5)
O10'_40.5539 (15)0.8043 (8)−0.3426 (7)0.092 (7)0.489 (5)
C26'_40.6839 (8)0.9309 (6)−0.3432 (5)0.029 (2)0.489 (5)
C27'_40.6175 (7)1.0021 (6)−0.3400 (6)0.045 (2)0.489 (5)
H27C_40.5372820.971748−0.3668280.053*0.489 (5)
H27D_40.6139781.045188−0.2802800.053*0.489 (5)
C28'_40.8097 (6)0.9781 (6)−0.3035 (5)0.035 (2)0.489 (5)
H28C_40.8102781.021702−0.2433810.042*0.489 (5)
H28D_40.8532740.931893−0.3058810.042*0.489 (5)
C29'_40.6883 (7)0.8643 (5)−0.4352 (4)0.029 (2)0.489 (5)
H29C_40.6088140.831295−0.4621930.035*0.489 (5)
H29D_40.7331740.818887−0.4374440.035*0.489 (5)
C30'_40.7443 (8)0.9144 (6)−0.4837 (5)0.034 (2)0.489 (5)
H30'_40.7449030.869887−0.5441090.041*0.489 (5)
C31'_40.6753 (9)0.9851 (6)−0.4791 (6)0.040 (3)0.489 (5)
H31C_40.5948160.954360−0.5049610.048*0.489 (5)
H31D_40.7103651.017384−0.5109970.048*0.489 (5)
C32'_40.6753 (9)1.0544 (7)−0.3856 (6)0.050 (3)0.489 (5)
H32'_40.6319261.101782−0.3819770.060*0.489 (5)
C33'_40.8005 (8)1.0992 (6)−0.3455 (7)0.049 (3)0.489 (5)
H33C_40.8379171.133706−0.3748090.059*0.489 (5)
H33D_40.8008231.142701−0.2853610.059*0.489 (5)
C34'_40.8684 (8)1.0288 (6)−0.3513 (6)0.041 (2)0.489 (5)
H34'_40.9498601.059317−0.3252850.049*0.489 (5)
C35'_40.8669 (8)0.9627 (7)−0.4439 (6)0.038 (3)0.489 (5)
H35C_40.9026410.996235−0.4745090.046*0.489 (5)
H35D_40.9130350.917138−0.4486530.046*0.489 (5)
O1W0.4487 (4)0.6012 (3)0.0687 (3)0.0596 (12)
H1W0.509 (4)0.628 (5)0.057 (5)0.089*
H2W0.425 (6)0.547 (2)0.028 (3)0.089*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O1_10.041 (2)0.033 (2)0.0234 (18)−0.0054 (16)−0.0084 (15)0.0159 (16)
O2_10.0273 (17)0.0161 (16)0.0180 (17)0.0055 (14)−0.0025 (13)0.0025 (14)
C23_10.073 (4)0.033 (3)0.034 (3)0.036 (3)0.028 (3)0.023 (3)
C25_10.025 (4)0.024 (4)0.022 (3)0.008 (3)−0.001 (3)0.007 (3)
O3_10.049 (3)0.025 (3)0.030 (3)0.011 (2)0.003 (2)0.011 (2)
N1_10.045 (5)0.014 (4)0.021 (3)0.008 (4)0.013 (3)0.013 (3)
C26_10.026 (2)0.026 (2)0.019 (2)0.015 (2)0.0051 (18)0.009 (2)
C25'_10.038 (7)0.031 (6)0.023 (6)0.018 (6)0.008 (5)0.010 (5)
O3'_10.053 (8)0.063 (9)0.045 (8)0.040 (7)0.017 (6)0.030 (7)
N1'_10.048 (8)0.016 (7)0.028 (6)0.006 (7)0.020 (6)0.009 (5)
C1_10.028 (2)0.026 (3)0.023 (3)0.004 (2)0.002 (2)0.016 (2)
C2_10.034 (3)0.020 (2)0.024 (3)0.001 (2)−0.004 (2)0.012 (2)
C3_10.035 (3)0.017 (2)0.021 (2)0.006 (2)−0.001 (2)0.006 (2)
C4_10.031 (2)0.017 (2)0.015 (2)0.006 (2)−0.0004 (19)0.007 (2)
C5_10.033 (3)0.030 (3)0.029 (3)0.005 (2)0.003 (2)0.020 (2)
C6_10.024 (2)0.019 (2)0.020 (2)−0.0002 (19)−0.0050 (19)0.008 (2)
C7_10.031 (3)0.029 (3)0.042 (3)−0.004 (2)−0.011 (2)0.023 (3)
C8_10.029 (3)0.031 (3)0.049 (3)−0.006 (2)−0.010 (2)0.025 (3)
C9_10.026 (2)0.018 (2)0.031 (3)−0.003 (2)−0.007 (2)0.013 (2)
C10_10.026 (2)0.014 (2)0.017 (2)0.0018 (19)−0.0012 (18)0.0077 (19)
C11_10.039 (3)0.021 (2)0.026 (3)0.007 (2)−0.006 (2)0.008 (2)
C12_10.022 (2)0.016 (2)0.017 (2)0.0071 (18)0.0044 (18)0.0086 (19)
C13_10.020 (2)0.017 (2)0.018 (2)0.0017 (18)0.0000 (17)0.0089 (19)
C14_10.020 (2)0.014 (2)0.021 (2)0.0037 (18)0.0015 (18)0.0083 (19)
C15_10.027 (2)0.019 (2)0.036 (3)−0.001 (2)−0.007 (2)0.016 (2)
C16_10.027 (3)0.044 (3)0.063 (4)−0.011 (2)−0.013 (3)0.041 (3)
C17_10.031 (3)0.043 (3)0.061 (4)−0.007 (2)−0.006 (3)0.040 (3)
C18_10.029 (3)0.024 (3)0.038 (3)0.004 (2)−0.001 (2)0.023 (2)
C19_10.023 (2)0.016 (2)0.024 (2)0.0038 (19)0.0012 (19)0.011 (2)
C20_10.048 (3)0.025 (3)0.026 (3)0.016 (2)0.002 (2)0.011 (2)
C21_10.026 (2)0.025 (2)0.024 (3)0.004 (2)−0.0006 (19)0.017 (2)
C22_10.056 (3)0.021 (3)0.020 (3)0.008 (2)−0.002 (2)0.009 (2)
C24_10.037 (3)0.047 (3)0.051 (4)0.020 (3)0.020 (3)0.038 (3)
C27_10.029 (3)0.019 (2)0.027 (3)0.007 (2)0.001 (2)0.010 (2)
C28_10.024 (2)0.029 (3)0.030 (3)0.005 (2)−0.007 (2)0.002 (2)
C29_10.030 (3)0.032 (3)0.031 (3)0.012 (2)0.013 (2)0.016 (2)
C30_10.018 (2)0.024 (2)0.034 (3)0.010 (2)0.009 (2)0.012 (2)
C31_10.032 (3)0.024 (3)0.040 (3)0.000 (2)−0.013 (2)0.014 (2)
C32_10.053 (3)0.024 (3)0.016 (2)0.020 (2)−0.002 (2)0.004 (2)
C33_10.041 (3)0.042 (3)0.046 (3)0.019 (3)0.021 (3)0.032 (3)
C34_10.017 (2)0.026 (3)0.053 (4)0.001 (2)0.005 (2)0.015 (3)
C35_10.032 (3)0.017 (2)0.032 (3)0.006 (2)0.004 (2)0.004 (2)
O1_20.065 (3)0.054 (3)0.037 (2)−0.012 (2)−0.006 (2)0.027 (2)
O2_20.0246 (17)0.0159 (16)0.0168 (17)0.0080 (13)0.0005 (13)0.0033 (14)
O3_20.160 (5)0.034 (2)0.041 (3)0.053 (3)0.029 (3)0.020 (2)
N1_20.033 (2)0.025 (2)0.034 (3)0.0148 (19)0.0111 (19)0.015 (2)
C1_20.061 (4)0.053 (4)0.028 (3)−0.016 (3)−0.009 (3)0.027 (3)
C2_20.053 (3)0.038 (3)0.037 (3)0.019 (3)0.011 (3)0.024 (3)
C3_20.038 (3)0.029 (3)0.022 (3)0.006 (2)0.000 (2)0.013 (2)
C4_20.031 (2)0.024 (2)0.022 (2)0.009 (2)0.0054 (19)0.013 (2)
C5_20.036 (3)0.031 (3)0.031 (3)0.002 (2)0.001 (2)0.019 (2)
C6_20.022 (2)0.020 (2)0.015 (2)0.0089 (19)0.0018 (18)0.0046 (19)
C7_20.028 (3)0.027 (3)0.020 (2)0.006 (2)−0.0004 (19)0.008 (2)
C8_20.029 (3)0.025 (3)0.024 (3)0.001 (2)−0.005 (2)0.006 (2)
C9_20.016 (2)0.015 (2)0.021 (2)0.0026 (18)0.0012 (18)0.0031 (19)
C10_20.019 (2)0.016 (2)0.021 (2)0.0084 (19)0.0045 (18)0.009 (2)
C11_20.029 (2)0.025 (3)0.028 (3)0.012 (2)0.010 (2)0.016 (2)
C12_20.014 (2)0.017 (2)0.026 (2)0.0023 (18)0.0026 (18)0.012 (2)
C13_20.019 (2)0.021 (2)0.021 (2)0.0063 (19)0.0026 (18)0.009 (2)
C14_20.020 (2)0.015 (2)0.026 (3)0.0098 (19)0.0071 (19)0.010 (2)
C15_20.021 (2)0.013 (2)0.026 (2)0.0063 (19)0.0050 (19)0.006 (2)
C16_20.024 (2)0.016 (2)0.034 (3)0.000 (2)−0.001 (2)0.010 (2)
C17_20.031 (3)0.017 (2)0.043 (3)0.006 (2)0.008 (2)0.014 (2)
C18_20.025 (2)0.020 (2)0.041 (3)0.010 (2)0.010 (2)0.020 (2)
C19_20.024 (2)0.024 (2)0.033 (3)0.011 (2)0.009 (2)0.019 (2)
C20_20.029 (3)0.040 (3)0.057 (4)0.019 (2)0.017 (2)0.035 (3)
C21_20.026 (2)0.032 (3)0.039 (3)0.004 (2)0.001 (2)0.026 (2)
C22_20.047 (3)0.030 (3)0.025 (3)0.012 (2)0.003 (2)0.016 (2)
C23_20.034 (3)0.032 (3)0.036 (3)0.021 (2)0.015 (2)0.024 (2)
C24_20.021 (2)0.032 (3)0.040 (3)0.009 (2)0.008 (2)0.026 (2)
C25_20.045 (3)0.025 (3)0.031 (3)0.014 (2)0.007 (2)0.011 (2)
C26_20.030 (3)0.023 (2)0.024 (3)0.009 (2)0.004 (2)0.013 (2)
C27_20.043 (3)0.033 (3)0.033 (3)0.016 (2)0.010 (2)0.016 (3)
C28_20.040 (3)0.024 (3)0.024 (3)0.009 (2)−0.004 (2)0.010 (2)
C29_20.034 (3)0.023 (3)0.044 (3)0.003 (2)0.004 (2)0.020 (2)
C30_20.031 (3)0.028 (3)0.038 (3)0.004 (2)−0.006 (2)0.016 (2)
C31_20.061 (4)0.035 (3)0.030 (3)0.009 (3)−0.008 (3)0.012 (3)
C32_20.053 (3)0.051 (4)0.029 (3)0.024 (3)0.017 (3)0.021 (3)
C33_20.040 (3)0.052 (4)0.054 (4)0.002 (3)0.002 (3)0.042 (3)
C34_20.039 (3)0.017 (2)0.037 (3)−0.003 (2)−0.008 (2)0.012 (2)
C35_20.046 (3)0.025 (3)0.036 (3)0.012 (2)−0.003 (2)0.015 (2)
O1_30.052 (2)0.040 (2)0.031 (2)0.0183 (18)0.0081 (17)0.0210 (18)
O2_30.0303 (17)0.0170 (16)0.0206 (17)0.0109 (14)−0.0003 (13)0.0055 (14)
O3_30.0237 (18)0.039 (2)0.0245 (18)−0.0006 (16)0.0034 (14)0.0139 (16)
N1_30.027 (2)0.031 (2)0.033 (2)0.0017 (19)0.0015 (19)0.022 (2)
C1_30.034 (3)0.032 (3)0.024 (3)0.012 (2)0.003 (2)0.016 (2)
C2_30.025 (2)0.022 (2)0.021 (2)0.008 (2)0.0033 (19)0.010 (2)
C3_30.023 (2)0.023 (2)0.018 (2)0.008 (2)0.0023 (18)0.007 (2)
C4_30.024 (2)0.018 (2)0.017 (2)0.0051 (19)0.0001 (18)0.007 (2)
C5_30.026 (2)0.036 (3)0.032 (3)0.012 (2)0.007 (2)0.023 (2)
C6_30.019 (2)0.017 (2)0.015 (2)0.0033 (19)0.0000 (17)0.0040 (19)
C7_30.019 (2)0.023 (2)0.019 (2)0.0052 (19)−0.0002 (18)0.006 (2)
C8_30.020 (2)0.019 (2)0.028 (3)0.0063 (19)0.0016 (19)0.009 (2)
C9_30.020 (2)0.013 (2)0.021 (2)0.0050 (18)−0.0002 (18)0.0042 (19)
C10_30.019 (2)0.016 (2)0.018 (2)0.0037 (18)0.0006 (18)0.0077 (19)
C11_30.024 (2)0.017 (2)0.023 (3)0.0036 (19)−0.0011 (19)0.008 (2)
C12_30.020 (2)0.020 (2)0.021 (2)0.0079 (19)0.0023 (18)0.010 (2)
C13_30.020 (2)0.024 (2)0.025 (3)0.008 (2)0.0055 (19)0.013 (2)
C14_30.020 (2)0.014 (2)0.024 (2)0.0047 (18)−0.0007 (18)0.009 (2)
C15_30.019 (2)0.015 (2)0.023 (2)0.0020 (18)−0.0014 (18)0.008 (2)
C16_30.021 (2)0.023 (2)0.026 (3)0.008 (2)0.0037 (19)0.011 (2)
C17_30.025 (2)0.019 (2)0.032 (3)0.008 (2)−0.001 (2)0.013 (2)
C18_30.020 (2)0.019 (2)0.035 (3)0.0029 (19)−0.001 (2)0.018 (2)
C19_30.019 (2)0.020 (2)0.029 (3)0.0013 (19)−0.0001 (19)0.016 (2)
C20_30.028 (3)0.032 (3)0.052 (3)−0.001 (2)−0.004 (2)0.030 (3)
C21_30.025 (2)0.044 (3)0.043 (3)0.013 (2)0.009 (2)0.034 (3)
C22_30.046 (3)0.031 (3)0.037 (3)0.019 (2)0.021 (2)0.025 (3)
C23_30.035 (3)0.025 (3)0.026 (3)−0.001 (2)0.001 (2)0.018 (2)
C24_30.024 (2)0.024 (2)0.030 (3)0.000 (2)−0.001 (2)0.017 (2)
C25_30.025 (3)0.021 (2)0.019 (2)0.006 (2)0.0054 (19)0.007 (2)
C26_30.021 (2)0.018 (2)0.019 (2)0.0037 (19)0.0004 (18)0.006 (2)
C27_30.032 (3)0.031 (3)0.042 (3)0.015 (2)0.014 (2)0.017 (3)
C28_30.027 (3)0.044 (3)0.037 (3)0.000 (2)−0.001 (2)0.028 (3)
C29_30.051 (3)0.023 (3)0.022 (3)0.005 (2)0.007 (2)0.009 (2)
C30_30.057 (3)0.025 (3)0.022 (3)0.002 (3)0.010 (2)0.008 (2)
C31_30.039 (3)0.051 (3)0.038 (3)−0.003 (3)−0.009 (2)0.029 (3)
C32_30.041 (3)0.040 (3)0.056 (4)0.027 (3)0.018 (3)0.036 (3)
C33_30.055 (3)0.024 (3)0.033 (3)−0.002 (3)0.007 (3)0.012 (2)
C34_30.021 (2)0.047 (3)0.046 (3)−0.004 (2)−0.004 (2)0.034 (3)
C35_30.048 (3)0.049 (3)0.045 (3)0.024 (3)0.026 (3)0.035 (3)
O1_40.050 (2)0.051 (2)0.047 (2)0.0199 (19)0.0150 (18)0.037 (2)
O2_40.0314 (18)0.0162 (17)0.0225 (18)0.0079 (15)−0.0013 (14)0.0052 (15)
C1_40.032 (3)0.036 (3)0.040 (3)0.000 (2)0.000 (2)0.028 (3)
C2_40.028 (3)0.032 (3)0.034 (3)0.008 (2)0.006 (2)0.025 (2)
C3_40.020 (2)0.018 (2)0.023 (2)0.0033 (19)0.0030 (19)0.008 (2)
C4_40.019 (2)0.020 (2)0.020 (2)0.0053 (19)0.0025 (18)0.010 (2)
C5_40.036 (3)0.033 (3)0.027 (3)0.018 (2)0.008 (2)0.019 (2)
C6_40.017 (2)0.018 (2)0.020 (2)0.0046 (18)0.0023 (17)0.009 (2)
C7_40.024 (2)0.021 (2)0.026 (3)0.009 (2)0.0081 (19)0.013 (2)
C8_40.029 (2)0.018 (2)0.020 (2)0.011 (2)0.0084 (19)0.009 (2)
C9_40.018 (2)0.015 (2)0.020 (2)0.0061 (18)0.0026 (18)0.0053 (19)
C10_40.016 (2)0.013 (2)0.021 (2)0.0037 (18)0.0021 (17)0.0091 (19)
C11_40.022 (2)0.021 (2)0.024 (3)0.0040 (19)0.0023 (19)0.013 (2)
C12_40.019 (2)0.018 (2)0.023 (2)0.0077 (19)0.0038 (18)0.012 (2)
C13_40.024 (2)0.023 (2)0.022 (2)0.013 (2)0.0088 (19)0.012 (2)
C14_40.019 (2)0.016 (2)0.021 (2)0.0038 (18)0.0016 (18)0.010 (2)
C15_40.018 (2)0.013 (2)0.020 (2)0.0015 (18)0.0004 (17)0.0073 (19)
C16_40.028 (2)0.019 (2)0.024 (3)0.012 (2)0.0078 (19)0.011 (2)
C17_40.033 (3)0.020 (2)0.027 (3)0.011 (2)0.005 (2)0.013 (2)
C18_40.021 (2)0.020 (2)0.027 (3)0.0061 (19)0.0054 (19)0.015 (2)
C19_40.022 (2)0.019 (2)0.026 (3)0.006 (2)0.0066 (19)0.012 (2)
C20_40.020 (2)0.038 (3)0.043 (3)0.003 (2)0.002 (2)0.029 (3)
C21_40.043 (3)0.031 (3)0.030 (3)0.021 (2)0.018 (2)0.024 (2)
C22_40.067 (4)0.018 (2)0.022 (3)0.006 (3)0.008 (2)0.009 (2)
C23_40.036 (3)0.025 (3)0.029 (3)−0.010 (2)−0.006 (2)0.017 (2)
C24_40.021 (2)0.028 (3)0.030 (3)0.003 (2)0.0005 (19)0.019 (2)
N1_40.033 (2)0.024 (2)0.021 (2)−0.0036 (18)−0.0040 (17)0.0126 (19)
C25_40.041 (6)0.027 (4)0.027 (5)−0.007 (4)−0.010 (4)0.015 (4)
O10_40.110 (11)0.046 (5)0.045 (5)−0.021 (5)−0.021 (5)0.027 (4)
C26_40.033 (4)0.027 (3)0.021 (4)0.003 (3)−0.003 (3)0.013 (3)
C27_40.033 (4)0.042 (4)0.026 (4)0.010 (4)−0.001 (3)0.019 (3)
C28_40.066 (5)0.031 (4)0.025 (4)−0.001 (4)0.006 (4)0.012 (3)
C29_40.039 (4)0.039 (4)0.033 (4)0.009 (4)−0.004 (3)0.019 (3)
C30_40.040 (4)0.057 (4)0.030 (5)0.012 (4)0.003 (4)0.023 (4)
C31_40.035 (5)0.044 (5)0.027 (4)0.012 (4)0.008 (4)0.016 (4)
C32_40.040 (4)0.044 (4)0.031 (4)0.017 (4)0.004 (3)0.026 (3)
C33_40.072 (5)0.046 (4)0.039 (5)0.026 (4)0.020 (4)0.028 (4)
C34_40.085 (5)0.032 (4)0.030 (4)0.001 (4)0.013 (4)0.014 (4)
C35_40.068 (5)0.054 (5)0.036 (5)−0.006 (5)0.001 (4)0.027 (4)
C25'_40.030 (5)0.030 (5)0.026 (5)−0.003 (4)0.004 (4)0.008 (4)
O10'_40.091 (10)0.086 (7)0.051 (6)−0.044 (7)−0.005 (6)0.012 (6)
C26'_40.030 (4)0.030 (4)0.022 (4)0.001 (3)0.003 (3)0.008 (3)
C27'_40.052 (5)0.045 (4)0.039 (4)0.018 (4)0.015 (4)0.018 (4)
C28'_40.036 (4)0.036 (4)0.028 (4)−0.010 (4)0.000 (4)0.017 (4)
C29'_40.036 (4)0.030 (4)0.021 (4)0.004 (4)0.002 (3)0.012 (3)
C30'_40.043 (4)0.040 (4)0.024 (4)0.009 (4)0.007 (3)0.018 (3)
C31'_40.046 (5)0.044 (5)0.040 (4)0.010 (4)0.004 (4)0.028 (4)
C32'_40.064 (5)0.048 (5)0.049 (5)0.025 (4)0.018 (4)0.026 (4)
C33'_40.070 (5)0.033 (5)0.037 (5)0.003 (4)0.020 (4)0.012 (4)
C34'_40.048 (4)0.043 (5)0.034 (4)−0.004 (4)0.001 (4)0.025 (4)
C35'_40.043 (4)0.050 (5)0.032 (5)0.014 (4)0.010 (4)0.028 (4)
O1W0.053 (3)0.050 (3)0.060 (3)−0.005 (2)0.005 (2)0.018 (2)
Geometric parameters (Å, º) top
O1_1—C1_11.427 (5)C3_3—C4_31.521 (6)
O1_1—H1_10.88 (2)C3_3—H3A_30.9900
O2_1—C12_11.431 (5)C3_3—H3B_30.9900
O2_1—H2_10.87 (2)C4_3—C6_31.535 (6)
C23_1—N1_11.484 (7)C4_3—C5_31.538 (6)
C23_1—N1'_11.502 (13)C4_3—H4_31.0000
C23_1—C24_11.508 (8)C5_3—H5A_30.9800
C23_1—C22_11.528 (7)C5_3—H5B_30.9800
C23_1—H23_11.0000C5_3—H5C_30.9800
C25_1—O3_11.239 (8)C6_3—C10_31.555 (6)
C25_1—N1_11.335 (9)C6_3—C7_31.556 (6)
C25_1—C26_11.557 (8)C6_3—H6_31.0000
N1_1—H1N_10.83 (3)C7_3—C8_31.541 (6)
C26_1—C27_11.515 (6)C7_3—H7A_30.9900
C26_1—C28_11.529 (7)C7_3—H7B_30.9900
C26_1—C25'_11.531 (12)C8_3—C9_31.527 (6)
C26_1—C29_11.538 (6)C8_3—H8A_30.9900
C25'_1—O3'_11.233 (13)C8_3—H8B_30.9900
C25'_1—N1'_11.326 (13)C9_3—C15_31.525 (6)
N1'_1—H1N'_10.83 (3)C9_3—C10_31.551 (6)
C1_1—C2_11.508 (6)C9_3—H9_31.0000
C1_1—H1A_10.9900C10_3—C11_31.526 (6)
C1_1—H1B_10.9900C10_3—C12_31.538 (6)
C2_1—C3_11.526 (6)C11_3—H11A_30.9800
C2_1—H2A_10.9900C11_3—H11B_30.9800
C2_1—H2B_10.9900C11_3—H11C_30.9800
C3_1—C4_11.541 (6)C12_3—C13_31.532 (6)
C3_1—H3A_10.9900C12_3—H12_31.0000
C3_1—H3B_10.9900C13_3—C14_31.536 (6)
C4_1—C6_11.523 (6)C13_3—H13A_30.9900
C4_1—C5_11.526 (6)C13_3—H13B_30.9900
C4_1—H4_11.0000C14_3—C15_31.543 (6)
C5_1—H5A_10.9800C14_3—C19_31.554 (6)
C5_1—H5B_10.9800C14_3—H14_31.0000
C5_1—H5C_10.9800C15_3—C16_31.533 (6)
C6_1—C10_11.556 (6)C15_3—H15_31.0000
C6_1—C7_11.559 (6)C16_3—C17_31.530 (6)
C6_1—H6_11.0000C16_3—H16A_30.9900
C7_1—C8_11.544 (6)C16_3—H16B_30.9900
C7_1—H7A_10.9900C17_3—C18_31.533 (6)
C7_1—H7B_10.9900C17_3—H17A_30.9900
C8_1—C9_11.528 (6)C17_3—H17B_30.9900
C8_1—H8A_10.9900C18_3—C24_31.530 (6)
C8_1—H8B_10.9900C18_3—C19_31.553 (6)
C9_1—C15_11.525 (6)C18_3—H18_31.0000
C9_1—C10_11.535 (6)C19_3—C20_31.535 (6)
C9_1—H9_11.0000C19_3—C21_31.537 (6)
C10_1—C12_11.539 (6)C20_3—H20A_30.9800
C10_1—C11_11.540 (6)C20_3—H20B_30.9800
C11_1—H11A_10.9800C20_3—H20C_30.9800
C11_1—H11B_10.9800C21_3—C22_31.502 (7)
C11_1—H11C_10.9800C21_3—H21A_30.9900
C12_1—C13_11.535 (6)C21_3—H21B_30.9900
C12_1—H12_11.0000C22_3—C23_31.529 (7)
C13_1—C14_11.538 (6)C22_3—H22A_30.9900
C13_1—H13A_10.9900C22_3—H22B_30.9900
C13_1—H13B_10.9900C23_3—C24_31.534 (7)
C14_1—C15_11.546 (6)C23_3—H23_31.0000
C14_1—C19_11.551 (6)C24_3—H24A_30.9900
C14_1—H14_11.0000C24_3—H24B_30.9900
C15_1—C16_11.514 (7)C25_3—C26_31.524 (6)
C15_1—H15_11.0000C26_3—C29_31.531 (6)
C16_1—C17_11.536 (7)C26_3—C28_31.536 (6)
C16_1—H16A_10.9900C26_3—C27_31.538 (6)
C16_1—H16B_10.9900C27_3—C32_31.533 (7)
C17_1—C18_11.532 (7)C27_3—H27A_30.9900
C17_1—H17A_10.9900C27_3—H27B_30.9900
C17_1—H17B_10.9900C28_3—C34_31.527 (7)
C18_1—C24_11.516 (7)C28_3—H28A_30.9900
C18_1—C19_11.543 (6)C28_3—H28B_30.9900
C18_1—H18_11.0000C29_3—C30_31.530 (7)
C19_1—C21_11.536 (6)C29_3—H29A_30.9900
C19_1—C20_11.544 (6)C29_3—H29B_30.9900
C20_1—H20A_10.9800C30_3—C31_31.512 (8)
C20_1—H20B_10.9800C30_3—C35_31.522 (8)
C20_1—H20C_10.9800C30_3—H30_31.0000
C21_1—C22_11.526 (6)C31_3—C32_31.519 (7)
C21_1—H21A_10.9900C31_3—H31A_30.9900
C21_1—H21B_10.9900C31_3—H31B_30.9900
C22_1—H22A_10.9900C32_3—C33_31.523 (7)
C22_1—H22B_10.9900C32_3—H32_31.0000
C24_1—H24A_10.9900C33_3—C34_31.516 (7)
C24_1—H24B_10.9900C33_3—H33A_30.9900
C27_1—C32_11.541 (6)C33_3—H33B_30.9900
C27_1—H27A_10.9900C34_3—C35_31.503 (7)
C27_1—H27B_10.9900C34_3—H34_31.0000
C28_1—C34_11.536 (7)C35_3—H35A_30.9900
C28_1—H28A_10.9900C35_3—H35B_30.9900
C28_1—H28B_10.9900O1_4—C1_41.447 (6)
C29_1—C30_11.532 (7)O1_4—H1_40.88 (2)
C29_1—H29A_10.9900O2_4—C12_41.440 (5)
C29_1—H29B_10.9900O2_4—H2_40.74 (5)
C30_1—C35_11.519 (6)C1_4—C2_41.501 (6)
C30_1—C31_11.527 (7)C1_4—H1A_40.9900
C30_1—H30_11.0000C1_4—H1B_40.9900
C31_1—C32_11.535 (7)C2_4—C3_41.536 (6)
C31_1—H31A_10.9900C2_4—H2A_40.9900
C31_1—H31B_10.9900C2_4—H2B_40.9900
C32_1—C33_11.537 (7)C3_4—C4_41.541 (6)
C32_1—H32_11.0000C3_4—H3A_40.9900
C33_1—C34_11.507 (7)C3_4—H3B_40.9900
C33_1—H33A_10.9900C4_4—C5_41.529 (6)
C33_1—H33B_10.9900C4_4—C6_41.543 (6)
C34_1—C35_11.528 (6)C4_4—H4_41.0000
C34_1—H34_11.0000C5_4—H5A_40.9800
C35_1—H35A_10.9900C5_4—H5B_40.9800
C35_1—H35B_10.9900C5_4—H5C_40.9800
O1_2—C1_21.402 (6)C6_4—C10_41.549 (6)
O1_2—H1_20.88 (2)C6_4—C7_41.551 (6)
O2_2—C12_21.431 (5)C6_4—H6_41.0000
O2_2—H2_20.87 (2)C7_4—C8_41.554 (6)
O3_2—C25_21.216 (6)C7_4—H7A_40.9900
N1_2—C25_21.329 (6)C7_4—H7B_40.9900
N1_2—C23_21.473 (6)C8_4—C9_41.532 (6)
N1_2—H1N_20.83 (3)C8_4—H8A_40.9900
C1_2—C2_21.524 (7)C8_4—H8B_40.9900
C1_2—H1A_20.9900C9_4—C15_41.523 (6)
C1_2—H1B_20.9900C9_4—C10_41.546 (6)
C2_2—C3_21.514 (7)C9_4—H9_41.0000
C2_2—H2A_20.9900C10_4—C12_41.531 (6)
C2_2—H2B_20.9900C10_4—C11_41.536 (6)
C3_2—C4_21.526 (6)C11_4—H11A_40.9800
C3_2—H3A_20.9900C11_4—H11B_40.9800
C3_2—H3B_20.9900C11_4—H11C_40.9800
C4_2—C5_21.531 (6)C12_4—C13_41.529 (6)
C4_2—C6_21.536 (6)C12_4—H12_41.0000
C4_2—H4_21.0000C13_4—C14_41.539 (6)
C5_2—H5A_20.9800C13_4—H13A_40.9900
C5_2—H5B_20.9800C13_4—H13B_40.9900
C5_2—H5C_20.9800C14_4—C15_41.536 (6)
C6_2—C10_21.559 (6)C14_4—C19_41.556 (6)
C6_2—C7_21.563 (6)C14_4—H14_41.0000
C6_2—H6_21.0000C15_4—C16_41.529 (6)
C7_2—C8_21.536 (7)C15_4—H15_41.0000
C7_2—H7A_20.9900C16_4—C17_41.528 (6)
C7_2—H7B_20.9900C16_4—H16A_40.9900
C8_2—C9_21.528 (6)C16_4—H16B_40.9900
C8_2—H8A_20.9900C17_4—C18_41.528 (6)
C8_2—H8B_20.9900C17_4—H17A_40.9900
C9_2—C15_21.516 (6)C17_4—H17B_40.9900
C9_2—C10_21.538 (6)C18_4—C24_41.530 (6)
C9_2—H9_21.0000C18_4—C19_41.545 (6)
C10_2—C12_21.536 (6)C18_4—H18_41.0000
C10_2—C11_21.546 (6)C19_4—C21_41.531 (6)
C11_2—H11A_20.9800C19_4—C20_41.543 (6)
C11_2—H11B_20.9800C20_4—H20A_40.9800
C11_2—H11C_20.9800C20_4—H20B_40.9800
C12_2—C13_21.538 (6)C20_4—H20C_40.9800
C12_2—H12_21.0000C21_4—C22_41.525 (7)
C13_2—C14_21.537 (6)C21_4—H21A_40.9900
C13_2—H13A_20.9900C21_4—H21B_40.9900
C13_2—H13B_20.9900C22_4—C23_41.520 (7)
C14_2—C15_21.543 (6)C22_4—H22A_40.9900
C14_2—C19_21.556 (6)C22_4—H22B_40.9900
C14_2—H14_21.0000C23_4—N1_41.460 (6)
C15_2—C16_21.537 (6)C23_4—C24_41.518 (7)
C15_2—H15_21.0000C23_4—H23_41.0000
C16_2—C17_21.520 (7)C24_4—H24A_40.9900
C16_2—H16A_20.9900C24_4—H24B_40.9900
C16_2—H16B_20.9900N1_4—C25'_41.367 (9)
C17_2—C18_21.520 (7)N1_4—C25_41.370 (9)
C17_2—H17A_20.9900N1_4—H1N_40.83 (3)
C17_2—H17B_20.9900C25_4—O10_41.224 (9)
C18_2—C24_21.534 (6)C25_4—C26_41.531 (8)
C18_2—C19_21.561 (6)C26_4—C27_41.525 (9)
C18_2—H18_21.0000C26_4—C29_41.529 (9)
C19_2—C21_21.531 (7)C26_4—C28_41.537 (9)
C19_2—C20_21.539 (6)C27_4—C32_41.518 (10)
C20_2—H20A_20.9800C27_4—H27A_40.9900
C20_2—H20B_20.9800C27_4—H27B_40.9900
C20_2—H20C_20.9800C28_4—C34_41.542 (9)
C21_2—C22_21.530 (7)C28_4—H28A_40.9900
C21_2—H21A_20.9900C28_4—H28B_40.9900
C21_2—H21B_20.9900C29_4—C30_41.526 (10)
C22_2—C23_21.517 (7)C29_4—H29A_40.9900
C22_2—H22A_20.9900C29_4—H29B_40.9900
C22_2—H22B_20.9900C30_4—C35_41.512 (10)
C23_2—C24_21.515 (7)C30_4—C31_41.536 (9)
C23_2—H23_21.0000C30_4—H30_41.0000
C24_2—H24A_20.9900C31_4—C32_41.529 (9)
C24_2—H24B_20.9900C31_4—H31A_40.9900
C25_2—C26_21.519 (7)C31_4—H31B_40.9900
C26_2—C28_21.527 (6)C32_4—C33_41.532 (10)
C26_2—C27_21.528 (7)C32_4—H32_41.0000
C26_2—C29_21.548 (7)C33_4—C34_41.522 (10)
C27_2—C32_21.546 (7)C33_4—H33A_40.9900
C27_2—H27A_20.9900C33_4—H33B_40.9900
C27_2—H27B_20.9900C34_4—C35_41.520 (11)
C28_2—C34_21.531 (7)C34_4—H34_41.0000
C28_2—H28A_20.9900C35_4—H35A_40.9900
C28_2—H28B_20.9900C35_4—H35B_40.9900
C29_2—C30_21.534 (7)C25'_4—O10'_41.220 (10)
C29_2—H29A_20.9900C25'_4—C26'_41.531 (9)
C29_2—H29B_20.9900C26'_4—C29'_41.523 (9)
C30_2—C31_21.516 (7)C26'_4—C27'_41.524 (10)
C30_2—C35_21.519 (7)C26'_4—C28'_41.542 (9)
C30_2—H30_21.0000C27'_4—C32'_41.520 (10)
C31_2—C32_21.525 (8)C27'_4—H27C_40.9900
C31_2—H31A_20.9900C27'_4—H27D_40.9900
C31_2—H31B_20.9900C28'_4—C34'_41.537 (9)
C32_2—C33_21.526 (8)C28'_4—H28C_40.9900
C32_2—H32_21.0000C28'_4—H28D_40.9900
C33_2—C34_21.508 (8)C29'_4—C30'_41.529 (9)
C33_2—H33A_20.9900C29'_4—H29C_40.9900
C33_2—H33B_20.9900C29'_4—H29D_40.9900
C34_2—C35_21.523 (7)C30'_4—C35'_41.513 (10)
C34_2—H34_21.0000C30'_4—C31'_41.529 (9)
C35_2—H35A_20.9900C30'_4—H30'_41.0000
C35_2—H35B_20.9900C31'_4—C32'_41.547 (10)
O1_3—C1_31.416 (6)C31'_4—H31C_40.9900
O1_3—H1_30.88 (2)C31'_4—H31D_40.9900
O2_3—C12_31.437 (5)C32'_4—C33'_41.532 (11)
O2_3—H2_30.87 (2)C32'_4—H32'_41.0000
O3_3—C25_31.235 (5)C33'_4—C34'_41.510 (11)
N1_3—C25_31.336 (6)C33'_4—H33C_40.9900
N1_3—C23_31.473 (6)C33'_4—H33D_40.9900
N1_3—H1N_30.83 (3)C34'_4—C35'_41.519 (10)
C1_3—C2_31.503 (6)C34'_4—H34'_41.0000
C1_3—H1A_30.9900C35'_4—H35C_40.9900
C1_3—H1B_30.9900C35'_4—H35D_40.9900
C2_3—C3_31.527 (6)O1W—H1W0.855 (15)
C2_3—H2A_30.9900O1W—H2W0.858 (15)
C2_3—H2B_30.9900
C1_1—O1_1—H1_1106 (4)C5_3—C4_3—H4_3108.1
C12_1—O2_1—H2_1111 (3)C4_3—C5_3—H5A_3109.5
N1_1—C23_1—C24_1107.3 (5)C4_3—C5_3—H5B_3109.5
N1'_1—C23_1—C24_1121.7 (11)H5A_3—C5_3—H5B_3109.5
N1_1—C23_1—C22_1113.3 (5)C4_3—C5_3—H5C_3109.5
N1'_1—C23_1—C22_199.1 (9)H5A_3—C5_3—H5C_3109.5
C24_1—C23_1—C22_1112.6 (4)H5B_3—C5_3—H5C_3109.5
N1'_1—C23_1—H23_1107.5C4_3—C6_3—C10_3118.8 (3)
C24_1—C23_1—H23_1107.5C4_3—C6_3—C7_3113.4 (3)
C22_1—C23_1—H23_1107.5C10_3—C6_3—C7_3103.2 (3)
O3_1—C25_1—N1_1120.7 (6)C4_3—C6_3—H6_3106.9
O3_1—C25_1—C26_1124.4 (6)C10_3—C6_3—H6_3106.9
N1_1—C25_1—C26_1114.7 (6)C7_3—C6_3—H6_3106.9
C25_1—N1_1—C23_1119.9 (6)C8_3—C7_3—C6_3106.7 (3)
C25_1—N1_1—H1N_1120 (4)C8_3—C7_3—H7A_3110.4
C23_1—N1_1—H1N_1119 (4)C6_3—C7_3—H7A_3110.4
C27_1—C26_1—C28_1109.0 (4)C8_3—C7_3—H7B_3110.4
C27_1—C26_1—C25'_1112.7 (9)C6_3—C7_3—H7B_3110.4
C28_1—C26_1—C25'_197.8 (11)H7A_3—C7_3—H7B_3108.6
C27_1—C26_1—C29_1108.8 (4)C9_3—C8_3—C7_3105.0 (3)
C28_1—C26_1—C29_1109.1 (4)C9_3—C8_3—H8A_3110.7
C25'_1—C26_1—C29_1118.6 (7)C7_3—C8_3—H8A_3110.7
C27_1—C26_1—C25_1106.6 (4)C9_3—C8_3—H8B_3110.7
C28_1—C26_1—C25_1113.2 (4)C7_3—C8_3—H8B_3110.7
C29_1—C26_1—C25_1110.1 (4)H8A_3—C8_3—H8B_3108.8
O3'_1—C25'_1—N1'_1123.2 (12)C15_3—C9_3—C8_3119.1 (3)
O3'_1—C25'_1—C26_1117.1 (11)C15_3—C9_3—C10_3113.8 (3)
N1'_1—C25'_1—C26_1119.7 (11)C8_3—C9_3—C10_3104.2 (3)
C25'_1—N1'_1—C23_1116.7 (13)C15_3—C9_3—H9_3106.3
C25'_1—N1'_1—H1N'_1124 (6)C8_3—C9_3—H9_3106.3
C23_1—N1'_1—H1N'_1119 (5)C10_3—C9_3—H9_3106.3
O1_1—C1_1—C2_1113.8 (4)C11_3—C10_3—C12_3109.5 (3)
O1_1—C1_1—H1A_1108.8C11_3—C10_3—C9_3113.3 (3)
C2_1—C1_1—H1A_1108.8C12_3—C10_3—C9_3107.1 (3)
O1_1—C1_1—H1B_1108.8C11_3—C10_3—C6_3109.8 (3)
C2_1—C1_1—H1B_1108.8C12_3—C10_3—C6_3116.6 (3)
H1A_1—C1_1—H1B_1107.7C9_3—C10_3—C6_3100.5 (3)
C1_1—C2_1—C3_1112.1 (4)C10_3—C11_3—H11A_3109.5
C1_1—C2_1—H2A_1109.2C10_3—C11_3—H11B_3109.5
C3_1—C2_1—H2A_1109.2H11A_3—C11_3—H11B_3109.5
C1_1—C2_1—H2B_1109.2C10_3—C11_3—H11C_3109.5
C3_1—C2_1—H2B_1109.2H11A_3—C11_3—H11C_3109.5
H2A_1—C2_1—H2B_1107.9H11B_3—C11_3—H11C_3109.5
C2_1—C3_1—C4_1114.8 (4)O2_3—C12_3—C13_3109.0 (3)
C2_1—C3_1—H3A_1108.6O2_3—C12_3—C10_3110.3 (3)
C4_1—C3_1—H3A_1108.6C13_3—C12_3—C10_3110.6 (3)
C2_1—C3_1—H3B_1108.6O2_3—C12_3—H12_3109.0
C4_1—C3_1—H3B_1108.6C13_3—C12_3—H12_3109.0
H3A_1—C3_1—H3B_1107.5C10_3—C12_3—H12_3109.0
C6_1—C4_1—C5_1113.4 (4)C12_3—C13_3—C14_3113.9 (3)
C6_1—C4_1—C3_1110.7 (4)C12_3—C13_3—H13A_3108.8
C5_1—C4_1—C3_1109.7 (4)C14_3—C13_3—H13A_3108.8
C6_1—C4_1—H4_1107.6C12_3—C13_3—H13B_3108.8
C5_1—C4_1—H4_1107.6C14_3—C13_3—H13B_3108.8
C3_1—C4_1—H4_1107.6H13A_3—C13_3—H13B_3107.7
C4_1—C5_1—H5A_1109.5C13_3—C14_3—C15_3112.1 (3)
C4_1—C5_1—H5B_1109.5C13_3—C14_3—C19_3113.4 (3)
H5A_1—C5_1—H5B_1109.5C15_3—C14_3—C19_3112.5 (3)
C4_1—C5_1—H5C_1109.5C13_3—C14_3—H14_3106.0
H5A_1—C5_1—H5C_1109.5C15_3—C14_3—H14_3106.0
H5B_1—C5_1—H5C_1109.5C19_3—C14_3—H14_3106.0
C4_1—C6_1—C10_1119.0 (4)C9_3—C15_3—C16_3111.7 (3)
C4_1—C6_1—C7_1112.3 (4)C9_3—C15_3—C14_3108.2 (3)
C10_1—C6_1—C7_1102.6 (3)C16_3—C15_3—C14_3110.2 (3)
C4_1—C6_1—H6_1107.4C9_3—C15_3—H15_3108.9
C10_1—C6_1—H6_1107.4C16_3—C15_3—H15_3108.9
C7_1—C6_1—H6_1107.4C14_3—C15_3—H15_3108.9
C8_1—C7_1—C6_1107.7 (4)C17_3—C16_3—C15_3112.4 (4)
C8_1—C7_1—H7A_1110.2C17_3—C16_3—H16A_3109.1
C6_1—C7_1—H7A_1110.2C15_3—C16_3—H16A_3109.1
C8_1—C7_1—H7B_1110.2C17_3—C16_3—H16B_3109.1
C6_1—C7_1—H7B_1110.2C15_3—C16_3—H16B_3109.1
H7A_1—C7_1—H7B_1108.5H16A_3—C16_3—H16B_3107.9
C9_1—C8_1—C7_1103.3 (4)C16_3—C17_3—C18_3112.7 (4)
C9_1—C8_1—H8A_1111.1C16_3—C17_3—H17A_3109.1
C7_1—C8_1—H8A_1111.1C18_3—C17_3—H17A_3109.1
C9_1—C8_1—H8B_1111.1C16_3—C17_3—H17B_3109.1
C7_1—C8_1—H8B_1111.1C18_3—C17_3—H17B_3109.1
H8A_1—C8_1—H8B_1109.1H17A_3—C17_3—H17B_3107.8
C15_1—C9_1—C8_1118.3 (4)C24_3—C18_3—C17_3110.3 (4)
C15_1—C9_1—C10_1114.4 (4)C24_3—C18_3—C19_3112.6 (4)
C8_1—C9_1—C10_1104.4 (4)C17_3—C18_3—C19_3111.9 (4)
C15_1—C9_1—H9_1106.3C24_3—C18_3—H18_3107.2
C8_1—C9_1—H9_1106.3C17_3—C18_3—H18_3107.2
C10_1—C9_1—H9_1106.3C19_3—C18_3—H18_3107.2
C9_1—C10_1—C12_1108.8 (3)C20_3—C19_3—C21_3107.2 (4)
C9_1—C10_1—C11_1112.3 (4)C20_3—C19_3—C18_3109.6 (4)
C12_1—C10_1—C11_1107.7 (3)C21_3—C19_3—C18_3107.9 (4)
C9_1—C10_1—C6_1100.8 (3)C20_3—C19_3—C14_3111.2 (4)
C12_1—C10_1—C6_1118.4 (3)C21_3—C19_3—C14_3111.6 (4)
C11_1—C10_1—C6_1108.8 (3)C18_3—C19_3—C14_3109.3 (3)
C10_1—C11_1—H11A_1109.5C19_3—C20_3—H20A_3109.5
C10_1—C11_1—H11B_1109.5C19_3—C20_3—H20B_3109.5
H11A_1—C11_1—H11B_1109.5H20A_3—C20_3—H20B_3109.5
C10_1—C11_1—H11C_1109.5C19_3—C20_3—H20C_3109.5
H11A_1—C11_1—H11C_1109.5H20A_3—C20_3—H20C_3109.5
H11B_1—C11_1—H11C_1109.5H20B_3—C20_3—H20C_3109.5
O2_1—C12_1—C13_1110.1 (3)C22_3—C21_3—C19_3114.5 (4)
O2_1—C12_1—C10_1109.8 (3)C22_3—C21_3—H21A_3108.6
C13_1—C12_1—C10_1111.6 (3)C19_3—C21_3—H21A_3108.6
O2_1—C12_1—H12_1108.5C22_3—C21_3—H21B_3108.6
C13_1—C12_1—H12_1108.5C19_3—C21_3—H21B_3108.6
C10_1—C12_1—H12_1108.5H21A_3—C21_3—H21B_3107.6
C12_1—C13_1—C14_1114.1 (3)C21_3—C22_3—C23_3111.5 (4)
C12_1—C13_1—H13A_1108.7C21_3—C22_3—H22A_3109.3
C14_1—C13_1—H13A_1108.7C23_3—C22_3—H22A_3109.3
C12_1—C13_1—H13B_1108.7C21_3—C22_3—H22B_3109.3
C14_1—C13_1—H13B_1108.7C23_3—C22_3—H22B_3109.3
H13A_1—C13_1—H13B_1107.6H22A_3—C22_3—H22B_3108.0
C13_1—C14_1—C15_1109.5 (3)N1_3—C23_3—C22_3108.4 (4)
C13_1—C14_1—C19_1114.8 (3)N1_3—C23_3—C24_3112.7 (4)
C15_1—C14_1—C19_1112.4 (3)C22_3—C23_3—C24_3110.8 (4)
C13_1—C14_1—H14_1106.5N1_3—C23_3—H23_3108.3
C15_1—C14_1—H14_1106.5C22_3—C23_3—H23_3108.3
C19_1—C14_1—H14_1106.5C24_3—C23_3—H23_3108.3
C16_1—C15_1—C9_1110.9 (4)C18_3—C24_3—C23_3115.9 (4)
C16_1—C15_1—C14_1112.8 (4)C18_3—C24_3—H24A_3108.3
C9_1—C15_1—C14_1108.5 (3)C23_3—C24_3—H24A_3108.3
C16_1—C15_1—H15_1108.2C18_3—C24_3—H24B_3108.3
C9_1—C15_1—H15_1108.2C23_3—C24_3—H24B_3108.3
C14_1—C15_1—H15_1108.2H24A_3—C24_3—H24B_3107.4
C15_1—C16_1—C17_1112.6 (4)O3_3—C25_3—N1_3121.7 (4)
C15_1—C16_1—H16A_1109.1O3_3—C25_3—C26_3120.8 (4)
C17_1—C16_1—H16A_1109.1N1_3—C25_3—C26_3117.5 (4)
C15_1—C16_1—H16B_1109.1C25_3—C26_3—C29_3107.4 (3)
C17_1—C16_1—H16B_1109.1C25_3—C26_3—C28_3115.4 (4)
H16A_1—C16_1—H16B_1107.8C29_3—C26_3—C28_3108.2 (4)
C18_1—C17_1—C16_1111.0 (4)C25_3—C26_3—C27_3109.0 (4)
C18_1—C17_1—H17A_1109.4C29_3—C26_3—C27_3108.3 (4)
C16_1—C17_1—H17A_1109.4C28_3—C26_3—C27_3108.4 (4)
C18_1—C17_1—H17B_1109.4C32_3—C27_3—C26_3110.3 (4)
C16_1—C17_1—H17B_1109.4C32_3—C27_3—H27A_3109.6
H17A_1—C17_1—H17B_1108.0C26_3—C27_3—H27A_3109.6
C24_1—C18_1—C17_1110.9 (4)C32_3—C27_3—H27B_3109.6
C24_1—C18_1—C19_1112.3 (4)C26_3—C27_3—H27B_3109.6
C17_1—C18_1—C19_1111.5 (4)H27A_3—C27_3—H27B_3108.1
C24_1—C18_1—H18_1107.3C34_3—C28_3—C26_3110.0 (4)
C17_1—C18_1—H18_1107.3C34_3—C28_3—H28A_3109.7
C19_1—C18_1—H18_1107.3C26_3—C28_3—H28A_3109.7
C21_1—C19_1—C18_1107.5 (4)C34_3—C28_3—H28B_3109.7
C21_1—C19_1—C20_1106.1 (4)C26_3—C28_3—H28B_3109.7
C18_1—C19_1—C20_1110.3 (4)H28A_3—C28_3—H28B_3108.2
C21_1—C19_1—C14_1112.9 (3)C30_3—C29_3—C26_3110.7 (4)
C18_1—C19_1—C14_1108.6 (3)C30_3—C29_3—H29A_3109.5
C20_1—C19_1—C14_1111.3 (4)C26_3—C29_3—H29A_3109.5
C19_1—C20_1—H20A_1109.5C30_3—C29_3—H29B_3109.5
C19_1—C20_1—H20B_1109.5C26_3—C29_3—H29B_3109.5
H20A_1—C20_1—H20B_1109.5H29A_3—C29_3—H29B_3108.1
C19_1—C20_1—H20C_1109.5C31_3—C30_3—C35_3109.4 (4)
H20A_1—C20_1—H20C_1109.5C31_3—C30_3—C29_3109.5 (4)
H20B_1—C20_1—H20C_1109.5C35_3—C30_3—C29_3109.0 (4)
C22_1—C21_1—C19_1113.5 (4)C31_3—C30_3—H30_3109.6
C22_1—C21_1—H21A_1108.9C35_3—C30_3—H30_3109.6
C19_1—C21_1—H21A_1108.9C29_3—C30_3—H30_3109.6
C22_1—C21_1—H21B_1108.9C30_3—C31_3—C32_3109.9 (4)
C19_1—C21_1—H21B_1108.9C30_3—C31_3—H31A_3109.7
H21A_1—C21_1—H21B_1107.7C32_3—C31_3—H31A_3109.7
C21_1—C22_1—C23_1112.4 (4)C30_3—C31_3—H31B_3109.7
C21_1—C22_1—H22A_1109.1C32_3—C31_3—H31B_3109.7
C23_1—C22_1—H22A_1109.1H31A_3—C31_3—H31B_3108.2
C21_1—C22_1—H22B_1109.1C31_3—C32_3—C33_3109.6 (4)
C23_1—C22_1—H22B_1109.1C31_3—C32_3—C27_3109.3 (4)
H22A_1—C22_1—H22B_1107.9C33_3—C32_3—C27_3109.4 (4)
C23_1—C24_1—C18_1115.0 (4)C31_3—C32_3—H32_3109.5
C23_1—C24_1—H24A_1108.5C33_3—C32_3—H32_3109.5
C18_1—C24_1—H24A_1108.5C27_3—C32_3—H32_3109.5
C23_1—C24_1—H24B_1108.5C34_3—C33_3—C32_3108.9 (4)
C18_1—C24_1—H24B_1108.5C34_3—C33_3—H33A_3109.9
H24A_1—C24_1—H24B_1107.5C32_3—C33_3—H33A_3109.9
C26_1—C27_1—C32_1110.5 (4)C34_3—C33_3—H33B_3109.9
C26_1—C27_1—H27A_1109.6C32_3—C33_3—H33B_3109.9
C32_1—C27_1—H27A_1109.6H33A_3—C33_3—H33B_3108.3
C26_1—C27_1—H27B_1109.6C35_3—C34_3—C33_3110.4 (4)
C32_1—C27_1—H27B_1109.6C35_3—C34_3—C28_3109.8 (4)
H27A_1—C27_1—H27B_1108.1C33_3—C34_3—C28_3109.7 (4)
C26_1—C28_1—C34_1109.8 (4)C35_3—C34_3—H34_3108.9
C26_1—C28_1—H28A_1109.7C33_3—C34_3—H34_3108.9
C34_1—C28_1—H28A_1109.7C28_3—C34_3—H34_3108.9
C26_1—C28_1—H28B_1109.7C34_3—C35_3—C30_3109.4 (4)
C34_1—C28_1—H28B_1109.7C34_3—C35_3—H35A_3109.8
H28A_1—C28_1—H28B_1108.2C30_3—C35_3—H35A_3109.8
C30_1—C29_1—C26_1110.0 (4)C34_3—C35_3—H35B_3109.8
C30_1—C29_1—H29A_1109.7C30_3—C35_3—H35B_3109.8
C26_1—C29_1—H29A_1109.7H35A_3—C35_3—H35B_3108.2
C30_1—C29_1—H29B_1109.7C1_4—O1_4—H1_4109 (4)
C26_1—C29_1—H29B_1109.7C12_4—O2_4—H2_4106 (4)
H29A_1—C29_1—H29B_1108.2O1_4—C1_4—C2_4112.2 (4)
C35_1—C30_1—C31_1109.6 (4)O1_4—C1_4—H1A_4109.2
C35_1—C30_1—C29_1110.1 (4)C2_4—C1_4—H1A_4109.2
C31_1—C30_1—C29_1108.9 (4)O1_4—C1_4—H1B_4109.2
C35_1—C30_1—H30_1109.4C2_4—C1_4—H1B_4109.2
C31_1—C30_1—H30_1109.4H1A_4—C1_4—H1B_4107.9
C29_1—C30_1—H30_1109.4C1_4—C2_4—C3_4113.0 (4)
C30_1—C31_1—C32_1109.6 (4)C1_4—C2_4—H2A_4109.0
C30_1—C31_1—H31A_1109.7C3_4—C2_4—H2A_4109.0
C32_1—C31_1—H31A_1109.7C1_4—C2_4—H2B_4109.0
C30_1—C31_1—H31B_1109.7C3_4—C2_4—H2B_4109.0
C32_1—C31_1—H31B_1109.7H2A_4—C2_4—H2B_4107.8
H31A_1—C31_1—H31B_1108.2C2_4—C3_4—C4_4113.3 (3)
C31_1—C32_1—C33_1108.9 (4)C2_4—C3_4—H3A_4108.9
C31_1—C32_1—C27_1108.9 (4)C4_4—C3_4—H3A_4108.9
C33_1—C32_1—C27_1109.4 (4)C2_4—C3_4—H3B_4108.9
C31_1—C32_1—H32_1109.9C4_4—C3_4—H3B_4108.9
C33_1—C32_1—H32_1109.9H3A_4—C3_4—H3B_4107.7
C27_1—C32_1—H32_1109.9C5_4—C4_4—C3_4108.9 (4)
C34_1—C33_1—C32_1109.5 (4)C5_4—C4_4—C6_4111.0 (3)
C34_1—C33_1—H33A_1109.8C3_4—C4_4—C6_4112.1 (3)
C32_1—C33_1—H33A_1109.8C5_4—C4_4—H4_4108.3
C34_1—C33_1—H33B_1109.8C3_4—C4_4—H4_4108.3
C32_1—C33_1—H33B_1109.8C6_4—C4_4—H4_4108.3
H33A_1—C33_1—H33B_1108.2C4_4—C5_4—H5A_4109.5
C33_1—C34_1—C35_1109.8 (4)C4_4—C5_4—H5B_4109.5
C33_1—C34_1—C28_1110.0 (4)H5A_4—C5_4—H5B_4109.5
C35_1—C34_1—C28_1109.5 (4)C4_4—C5_4—H5C_4109.5
C33_1—C34_1—H34_1109.2H5A_4—C5_4—H5C_4109.5
C35_1—C34_1—H34_1109.2H5B_4—C5_4—H5C_4109.5
C28_1—C34_1—H34_1109.2C4_4—C6_4—C10_4118.4 (3)
C30_1—C35_1—C34_1109.3 (4)C4_4—C6_4—C7_4113.1 (3)
C30_1—C35_1—H35A_1109.8C10_4—C6_4—C7_4103.2 (3)
C34_1—C35_1—H35A_1109.8C4_4—C6_4—H6_4107.2
C30_1—C35_1—H35B_1109.8C10_4—C6_4—H6_4107.2
C34_1—C35_1—H35B_1109.8C7_4—C6_4—H6_4107.2
H35A_1—C35_1—H35B_1108.3C6_4—C7_4—C8_4106.7 (3)
C1_2—O1_2—H1_2106 (5)C6_4—C7_4—H7A_4110.4
C12_2—O2_2—H2_2103 (3)C8_4—C7_4—H7A_4110.4
C25_2—N1_2—C23_2121.9 (4)C6_4—C7_4—H7B_4110.4
C25_2—N1_2—H1N_2119 (4)C8_4—C7_4—H7B_4110.4
C23_2—N1_2—H1N_2119 (4)H7A_4—C7_4—H7B_4108.6
O1_2—C1_2—C2_2109.6 (5)C9_4—C8_4—C7_4104.3 (3)
O1_2—C1_2—H1A_2109.7C9_4—C8_4—H8A_4110.9
C2_2—C1_2—H1A_2109.7C7_4—C8_4—H8A_4110.9
O1_2—C1_2—H1B_2109.7C9_4—C8_4—H8B_4110.9
C2_2—C1_2—H1B_2109.7C7_4—C8_4—H8B_4110.9
H1A_2—C1_2—H1B_2108.2H8A_4—C8_4—H8B_4108.9
C3_2—C2_2—C1_2111.1 (4)C15_4—C9_4—C8_4117.9 (3)
C3_2—C2_2—H2A_2109.4C15_4—C9_4—C10_4114.8 (3)
C1_2—C2_2—H2A_2109.4C8_4—C9_4—C10_4104.1 (3)
C3_2—C2_2—H2B_2109.4C15_4—C9_4—H9_4106.4
C1_2—C2_2—H2B_2109.4C8_4—C9_4—H9_4106.4
H2A_2—C2_2—H2B_2108.0C10_4—C9_4—H9_4106.4
C2_2—C3_2—C4_2114.6 (4)C12_4—C10_4—C11_4107.9 (3)
C2_2—C3_2—H3A_2108.6C12_4—C10_4—C9_4107.3 (3)
C4_2—C3_2—H3A_2108.6C11_4—C10_4—C9_4112.2 (3)
C2_2—C3_2—H3B_2108.6C12_4—C10_4—C6_4119.1 (3)
C4_2—C3_2—H3B_2108.6C11_4—C10_4—C6_4109.6 (3)
H3A_2—C3_2—H3B_2107.6C9_4—C10_4—C6_4100.6 (3)
C3_2—C4_2—C5_2110.2 (4)C10_4—C11_4—H11A_4109.5
C3_2—C4_2—C6_2110.4 (4)C10_4—C11_4—H11B_4109.5
C5_2—C4_2—C6_2112.0 (4)H11A_4—C11_4—H11B_4109.5
C3_2—C4_2—H4_2108.0C10_4—C11_4—H11C_4109.5
C5_2—C4_2—H4_2108.0H11A_4—C11_4—H11C_4109.5
C6_2—C4_2—H4_2108.0H11B_4—C11_4—H11C_4109.5
C4_2—C5_2—H5A_2109.5O2_4—C12_4—C13_4109.4 (3)
C4_2—C5_2—H5B_2109.5O2_4—C12_4—C10_4110.6 (3)
H5A_2—C5_2—H5B_2109.5C13_4—C12_4—C10_4111.8 (3)
C4_2—C5_2—H5C_2109.5O2_4—C12_4—H12_4108.3
H5A_2—C5_2—H5C_2109.5C13_4—C12_4—H12_4108.3
H5B_2—C5_2—H5C_2109.5C10_4—C12_4—H12_4108.3
C4_2—C6_2—C10_2118.9 (3)C12_4—C13_4—C14_4115.6 (3)
C4_2—C6_2—C7_2112.7 (4)C12_4—C13_4—H13A_4108.4
C10_2—C6_2—C7_2102.5 (3)C14_4—C13_4—H13A_4108.4
C4_2—C6_2—H6_2107.4C12_4—C13_4—H13B_4108.4
C10_2—C6_2—H6_2107.4C14_4—C13_4—H13B_4108.4
C7_2—C6_2—H6_2107.4H13A_4—C13_4—H13B_4107.5
C8_2—C7_2—C6_2107.6 (4)C15_4—C14_4—C13_4109.5 (3)
C8_2—C7_2—H7A_2110.2C15_4—C14_4—C19_4112.8 (3)
C6_2—C7_2—H7A_2110.2C13_4—C14_4—C19_4113.7 (3)
C8_2—C7_2—H7B_2110.2C15_4—C14_4—H14_4106.8
C6_2—C7_2—H7B_2110.2C13_4—C14_4—H14_4106.8
H7A_2—C7_2—H7B_2108.5C19_4—C14_4—H14_4106.8
C9_2—C8_2—C7_2103.7 (4)C9_4—C15_4—C16_4112.5 (3)
C9_2—C8_2—H8A_2111.0C9_4—C15_4—C14_4108.4 (3)
C7_2—C8_2—H8A_2111.0C16_4—C15_4—C14_4111.4 (3)
C9_2—C8_2—H8B_2111.0C9_4—C15_4—H15_4108.1
C7_2—C8_2—H8B_2111.0C16_4—C15_4—H15_4108.1
H8A_2—C8_2—H8B_2109.0C14_4—C15_4—H15_4108.1
C15_2—C9_2—C8_2118.3 (4)C17_4—C16_4—C15_4111.9 (4)
C15_2—C9_2—C10_2114.7 (3)C17_4—C16_4—H16A_4109.2
C8_2—C9_2—C10_2104.7 (4)C15_4—C16_4—H16A_4109.2
C15_2—C9_2—H9_2106.1C17_4—C16_4—H16B_4109.2
C8_2—C9_2—H9_2106.1C15_4—C16_4—H16B_4109.2
C10_2—C9_2—H9_2106.1H16A_4—C16_4—H16B_4107.9
C12_2—C10_2—C9_2108.7 (3)C16_4—C17_4—C18_4112.2 (4)
C12_2—C10_2—C11_2108.0 (3)C16_4—C17_4—H17A_4109.2
C9_2—C10_2—C11_2112.3 (3)C18_4—C17_4—H17A_4109.2
C12_2—C10_2—C6_2118.0 (3)C16_4—C17_4—H17B_4109.2
C9_2—C10_2—C6_2100.3 (3)C18_4—C17_4—H17B_4109.2
C11_2—C10_2—C6_2109.4 (3)H17A_4—C17_4—H17B_4107.9
C10_2—C11_2—H11A_2109.5C17_4—C18_4—C24_4110.9 (4)
C10_2—C11_2—H11B_2109.5C17_4—C18_4—C19_4111.8 (4)
H11A_2—C11_2—H11B_2109.5C24_4—C18_4—C19_4113.5 (4)
C10_2—C11_2—H11C_2109.5C17_4—C18_4—H18_4106.7
H11A_2—C11_2—H11C_2109.5C24_4—C18_4—H18_4106.7
H11B_2—C11_2—H11C_2109.5C19_4—C18_4—H18_4106.7
O2_2—C12_2—C10_2110.8 (3)C21_4—C19_4—C20_4107.4 (4)
O2_2—C12_2—C13_2109.7 (3)C21_4—C19_4—C18_4107.9 (4)
C10_2—C12_2—C13_2111.2 (3)C20_4—C19_4—C18_4108.9 (4)
O2_2—C12_2—H12_2108.3C21_4—C19_4—C14_4112.0 (3)
C10_2—C12_2—H12_2108.3C20_4—C19_4—C14_4111.1 (4)
C13_2—C12_2—H12_2108.3C18_4—C19_4—C14_4109.6 (3)
C14_2—C13_2—C12_2115.3 (3)C19_4—C20_4—H20A_4109.5
C14_2—C13_2—H13A_2108.4C19_4—C20_4—H20B_4109.5
C12_2—C13_2—H13A_2108.4H20A_4—C20_4—H20B_4109.5
C14_2—C13_2—H13B_2108.4C19_4—C20_4—H20C_4109.5
C12_2—C13_2—H13B_2108.4H20A_4—C20_4—H20C_4109.5
H13A_2—C13_2—H13B_2107.5H20B_4—C20_4—H20C_4109.5
C13_2—C14_2—C15_2108.6 (3)C22_4—C21_4—C19_4113.9 (4)
C13_2—C14_2—C19_2114.1 (3)C22_4—C21_4—H21A_4108.8
C15_2—C14_2—C19_2112.9 (3)C19_4—C21_4—H21A_4108.8
C13_2—C14_2—H14_2106.9C22_4—C21_4—H21B_4108.8
C15_2—C14_2—H14_2106.9C19_4—C21_4—H21B_4108.8
C19_2—C14_2—H14_2106.9H21A_4—C21_4—H21B_4107.7
C9_2—C15_2—C16_2112.0 (4)C23_4—C22_4—C21_4111.2 (4)
C9_2—C15_2—C14_2107.4 (3)C23_4—C22_4—H22A_4109.4
C16_2—C15_2—C14_2112.6 (4)C21_4—C22_4—H22A_4109.4
C9_2—C15_2—H15_2108.2C23_4—C22_4—H22B_4109.4
C16_2—C15_2—H15_2108.2C21_4—C22_4—H22B_4109.4
C14_2—C15_2—H15_2108.2H22A_4—C22_4—H22B_4108.0
C17_2—C16_2—C15_2111.7 (4)N1_4—C23_4—C24_4110.5 (4)
C17_2—C16_2—H16A_2109.3N1_4—C23_4—C22_4111.0 (4)
C15_2—C16_2—H16A_2109.3C24_4—C23_4—C22_4109.9 (4)
C17_2—C16_2—H16B_2109.3N1_4—C23_4—H23_4108.5
C15_2—C16_2—H16B_2109.3C24_4—C23_4—H23_4108.5
H16A_2—C16_2—H16B_2107.9C22_4—C23_4—H23_4108.5
C18_2—C17_2—C16_2111.5 (4)C23_4—C24_4—C18_4114.5 (4)
C18_2—C17_2—H17A_2109.3C23_4—C24_4—H24A_4108.6
C16_2—C17_2—H17A_2109.3C18_4—C24_4—H24A_4108.6
C18_2—C17_2—H17B_2109.3C23_4—C24_4—H24B_4108.6
C16_2—C17_2—H17B_2109.3C18_4—C24_4—H24B_4108.6
H17A_2—C17_2—H17B_2108.0H24A_4—C24_4—H24B_4107.6
C17_2—C18_2—C24_2110.4 (4)C25'_4—N1_4—C23_4121.2 (5)
C17_2—C18_2—C19_2112.5 (4)C25_4—N1_4—C23_4120.7 (5)
C24_2—C18_2—C19_2111.9 (4)C25'_4—N1_4—H1N_4116 (4)
C17_2—C18_2—H18_2107.3C25_4—N1_4—H1N_4116 (4)
C24_2—C18_2—H18_2107.3C23_4—N1_4—H1N_4123 (4)
C19_2—C18_2—H18_2107.3O10_4—C25_4—N1_4122.7 (7)
C21_2—C19_2—C20_2107.0 (4)O10_4—C25_4—C26_4119.5 (8)
C21_2—C19_2—C14_2112.1 (4)N1_4—C25_4—C26_4117.7 (6)
C20_2—C19_2—C14_2110.9 (4)C27_4—C26_4—C29_4108.1 (6)
C21_2—C19_2—C18_2108.1 (4)C27_4—C26_4—C25_4110.4 (6)
C20_2—C19_2—C18_2108.8 (4)C29_4—C26_4—C25_4107.2 (7)
C14_2—C19_2—C18_2109.8 (4)C27_4—C26_4—C28_4110.0 (6)
C19_2—C20_2—H20A_2109.5C29_4—C26_4—C28_4107.6 (6)
C19_2—C20_2—H20B_2109.5C25_4—C26_4—C28_4113.4 (6)
H20A_2—C20_2—H20B_2109.5C32_4—C27_4—C26_4111.4 (6)
C19_2—C20_2—H20C_2109.5C32_4—C27_4—H27A_4109.3
H20A_2—C20_2—H20C_2109.5C26_4—C27_4—H27A_4109.3
H20B_2—C20_2—H20C_2109.5C32_4—C27_4—H27B_4109.3
C22_2—C21_2—C19_2115.1 (4)C26_4—C27_4—H27B_4109.3
C22_2—C21_2—H21A_2108.5H27A_4—C27_4—H27B_4108.0
C19_2—C21_2—H21A_2108.5C26_4—C28_4—C34_4110.0 (6)
C22_2—C21_2—H21B_2108.5C26_4—C28_4—H28A_4109.7
C19_2—C21_2—H21B_2108.5C34_4—C28_4—H28A_4109.7
H21A_2—C21_2—H21B_2107.5C26_4—C28_4—H28B_4109.7
C23_2—C22_2—C21_2111.9 (4)C34_4—C28_4—H28B_4109.7
C23_2—C22_2—H22A_2109.2H28A_4—C28_4—H28B_4108.2
C21_2—C22_2—H22A_2109.2C30_4—C29_4—C26_4111.1 (6)
C23_2—C22_2—H22B_2109.2C30_4—C29_4—H29A_4109.4
C21_2—C22_2—H22B_2109.2C26_4—C29_4—H29A_4109.4
H22A_2—C22_2—H22B_2107.9C30_4—C29_4—H29B_4109.4
N1_2—C23_2—C24_2110.5 (4)C26_4—C29_4—H29B_4109.4
N1_2—C23_2—C22_2111.5 (4)H29A_4—C29_4—H29B_4108.0
C24_2—C23_2—C22_2110.9 (4)C35_4—C30_4—C29_4109.6 (7)
N1_2—C23_2—H23_2107.9C35_4—C30_4—C31_4107.8 (7)
C24_2—C23_2—H23_2107.9C29_4—C30_4—C31_4109.4 (7)
C22_2—C23_2—H23_2107.9C35_4—C30_4—H30_4110.0
C23_2—C24_2—C18_2114.8 (4)C29_4—C30_4—H30_4110.0
C23_2—C24_2—H24A_2108.6C31_4—C30_4—H30_4110.0
C18_2—C24_2—H24A_2108.6C32_4—C31_4—C30_4110.4 (7)
C23_2—C24_2—H24B_2108.6C32_4—C31_4—H31A_4109.6
C18_2—C24_2—H24B_2108.6C30_4—C31_4—H31A_4109.6
H24A_2—C24_2—H24B_2107.5C32_4—C31_4—H31B_4109.6
O3_2—C25_2—N1_2119.3 (5)C30_4—C31_4—H31B_4109.6
O3_2—C25_2—C26_2121.4 (5)H31A_4—C31_4—H31B_4108.1
N1_2—C25_2—C26_2119.3 (4)C27_4—C32_4—C31_4108.7 (6)
C25_2—C26_2—C28_2115.8 (4)C27_4—C32_4—C33_4108.7 (7)
C25_2—C26_2—C27_2108.4 (4)C31_4—C32_4—C33_4108.7 (7)
C28_2—C26_2—C27_2109.6 (4)C27_4—C32_4—H32_4110.2
C25_2—C26_2—C29_2106.5 (4)C31_4—C32_4—H32_4110.2
C28_2—C26_2—C29_2108.2 (4)C33_4—C32_4—H32_4110.2
C27_2—C26_2—C29_2108.2 (4)C34_4—C33_4—C32_4110.9 (7)
C26_2—C27_2—C32_2110.2 (4)C34_4—C33_4—H33A_4109.5
C26_2—C27_2—H27A_2109.6C32_4—C33_4—H33A_4109.5
C32_2—C27_2—H27A_2109.6C34_4—C33_4—H33B_4109.5
C26_2—C27_2—H27B_2109.6C32_4—C33_4—H33B_4109.5
C32_2—C27_2—H27B_2109.6H33A_4—C33_4—H33B_4108.0
H27A_2—C27_2—H27B_2108.1C35_4—C34_4—C33_4109.4 (7)
C26_2—C28_2—C34_2110.0 (4)C35_4—C34_4—C28_4109.6 (7)
C26_2—C28_2—H28A_2109.7C33_4—C34_4—C28_4108.1 (7)
C34_2—C28_2—H28A_2109.7C35_4—C34_4—H34_4109.9
C26_2—C28_2—H28B_2109.7C33_4—C34_4—H34_4109.9
C34_2—C28_2—H28B_2109.7C28_4—C34_4—H34_4109.9
H28A_2—C28_2—H28B_2108.2C30_4—C35_4—C34_4110.8 (7)
C30_2—C29_2—C26_2110.2 (4)C30_4—C35_4—H35A_4109.5
C30_2—C29_2—H29A_2109.6C34_4—C35_4—H35A_4109.5
C26_2—C29_2—H29A_2109.6C30_4—C35_4—H35B_4109.5
C30_2—C29_2—H29B_2109.6C34_4—C35_4—H35B_4109.5
C26_2—C29_2—H29B_2109.6H35A_4—C35_4—H35B_4108.1
H29A_2—C29_2—H29B_2108.1O10'_4—C25'_4—N1_4122.6 (8)
C31_2—C30_2—C35_2109.8 (4)O10'_4—C25'_4—C26'_4119.9 (9)
C31_2—C30_2—C29_2108.8 (4)N1_4—C25'_4—C26'_4117.2 (6)
C35_2—C30_2—C29_2109.7 (4)C29'_4—C26'_4—C27'_4109.4 (6)
C31_2—C30_2—H30_2109.5C29'_4—C26'_4—C25'_4107.5 (6)
C35_2—C30_2—H30_2109.5C27'_4—C26'_4—C25'_4110.5 (7)
C29_2—C30_2—H30_2109.5C29'_4—C26'_4—C28'_4107.3 (6)
C30_2—C31_2—C32_2109.9 (4)C27'_4—C26'_4—C28'_4109.4 (6)
C30_2—C31_2—H31A_2109.7C25'_4—C26'_4—C28'_4112.7 (7)
C32_2—C31_2—H31A_2109.7C32'_4—C27'_4—C26'_4110.9 (6)
C30_2—C31_2—H31B_2109.7C32'_4—C27'_4—H27C_4109.5
C32_2—C31_2—H31B_2109.7C26'_4—C27'_4—H27C_4109.5
H31A_2—C31_2—H31B_2108.2C32'_4—C27'_4—H27D_4109.5
C31_2—C32_2—C33_2110.0 (4)C26'_4—C27'_4—H27D_4109.5
C31_2—C32_2—C27_2108.8 (5)H27C_4—C27'_4—H27D_4108.0
C33_2—C32_2—C27_2108.5 (4)C34'_4—C28'_4—C26'_4110.3 (6)
C31_2—C32_2—H32_2109.8C34'_4—C28'_4—H28C_4109.6
C33_2—C32_2—H32_2109.8C26'_4—C28'_4—H28C_4109.6
C27_2—C32_2—H32_2109.8C34'_4—C28'_4—H28D_4109.6
C34_2—C33_2—C32_2109.9 (4)C26'_4—C28'_4—H28D_4109.6
C34_2—C33_2—H33A_2109.7H28C_4—C28'_4—H28D_4108.1
C32_2—C33_2—H33A_2109.7C26'_4—C29'_4—C30'_4110.8 (6)
C34_2—C33_2—H33B_2109.7C26'_4—C29'_4—H29C_4109.5
C32_2—C33_2—H33B_2109.7C30'_4—C29'_4—H29C_4109.5
H33A_2—C33_2—H33B_2108.2C26'_4—C29'_4—H29D_4109.5
C33_2—C34_2—C35_2109.5 (4)C30'_4—C29'_4—H29D_4109.5
C33_2—C34_2—C28_2110.1 (4)H29C_4—C29'_4—H29D_4108.1
C35_2—C34_2—C28_2109.5 (4)C35'_4—C30'_4—C29'_4109.5 (7)
C33_2—C34_2—H34_2109.2C35'_4—C30'_4—C31'_4109.0 (7)
C35_2—C34_2—H34_2109.2C29'_4—C30'_4—C31'_4109.2 (6)
C28_2—C34_2—H34_2109.2C35'_4—C30'_4—H30'_4109.7
C30_2—C35_2—C34_2109.5 (4)C29'_4—C30'_4—H30'_4109.7
C30_2—C35_2—H35A_2109.8C31'_4—C30'_4—H30'_4109.7
C34_2—C35_2—H35A_2109.8C30'_4—C31'_4—C32'_4109.6 (7)
C30_2—C35_2—H35B_2109.8C30'_4—C31'_4—H31C_4109.8
C34_2—C35_2—H35B_2109.8C32'_4—C31'_4—H31C_4109.8
H35A_2—C35_2—H35B_2108.2C30'_4—C31'_4—H31D_4109.8
C1_3—O1_3—H1_399 (4)C32'_4—C31'_4—H31D_4109.8
C12_3—O2_3—H2_3106 (3)H31C_4—C31'_4—H31D_4108.2
C25_3—N1_3—C23_3121.8 (4)C27'_4—C32'_4—C33'_4109.4 (7)
C25_3—N1_3—H1N_3120 (4)C27'_4—C32'_4—C31'_4107.7 (7)
C23_3—N1_3—H1N_3115 (4)C33'_4—C32'_4—C31'_4109.2 (7)
O1_3—C1_3—C2_3113.9 (4)C27'_4—C32'_4—H32'_4110.2
O1_3—C1_3—H1A_3108.8C33'_4—C32'_4—H32'_4110.2
C2_3—C1_3—H1A_3108.8C31'_4—C32'_4—H32'_4110.2
O1_3—C1_3—H1B_3108.8C34'_4—C33'_4—C32'_4111.2 (7)
C2_3—C1_3—H1B_3108.8C34'_4—C33'_4—H33C_4109.4
H1A_3—C1_3—H1B_3107.7C32'_4—C33'_4—H33C_4109.4
C1_3—C2_3—C3_3110.9 (4)C34'_4—C33'_4—H33D_4109.4
C1_3—C2_3—H2A_3109.5C32'_4—C33'_4—H33D_4109.4
C3_3—C2_3—H2A_3109.5H33C_4—C33'_4—H33D_4108.0
C1_3—C2_3—H2B_3109.5C33'_4—C34'_4—C35'_4108.7 (7)
C3_3—C2_3—H2B_3109.5C33'_4—C34'_4—C28'_4108.1 (7)
H2A_3—C2_3—H2B_3108.1C35'_4—C34'_4—C28'_4110.1 (7)
C4_3—C3_3—C2_3115.4 (4)C33'_4—C34'_4—H34'_4110.0
C4_3—C3_3—H3A_3108.4C35'_4—C34'_4—H34'_4110.0
C2_3—C3_3—H3A_3108.4C28'_4—C34'_4—H34'_4110.0
C4_3—C3_3—H3B_3108.4C30'_4—C35'_4—C34'_4110.6 (7)
C2_3—C3_3—H3B_3108.4C30'_4—C35'_4—H35C_4109.5
H3A_3—C3_3—H3B_3107.5C34'_4—C35'_4—H35C_4109.5
C3_3—C4_3—C6_3111.4 (3)C30'_4—C35'_4—H35D_4109.5
C3_3—C4_3—C5_3109.5 (4)C34'_4—C35'_4—H35D_4109.5
C6_3—C4_3—C5_3111.5 (3)H35C_4—C35'_4—H35D_4108.1
C3_3—C4_3—H4_3108.1H1W—O1W—H2W110 (8)
C6_3—C4_3—H4_3108.1
O3_1—C25_1—N1_1—C23_1−4.8 (13)C7_3—C8_3—C9_3—C15_3−158.6 (4)
C26_1—C25_1—N1_1—C23_1170.1 (6)C7_3—C8_3—C9_3—C10_3−30.4 (4)
C24_1—C23_1—N1_1—C25_1−140.9 (8)C15_3—C9_3—C10_3—C11_358.8 (5)
C22_1—C23_1—N1_1—C25_194.1 (9)C8_3—C9_3—C10_3—C11_3−72.5 (4)
O3_1—C25_1—C26_1—C27_1−4.5 (9)C15_3—C9_3—C10_3—C12_3−62.0 (4)
N1_1—C25_1—C26_1—C27_1−179.2 (7)C8_3—C9_3—C10_3—C12_3166.7 (3)
O3_1—C25_1—C26_1—C28_1115.3 (7)C15_3—C9_3—C10_3—C6_3175.8 (3)
N1_1—C25_1—C26_1—C28_1−59.4 (8)C8_3—C9_3—C10_3—C6_344.5 (4)
O3_1—C25_1—C26_1—C29_1−122.3 (7)C4_3—C6_3—C10_3—C11_3−47.8 (5)
N1_1—C25_1—C26_1—C29_163.0 (8)C7_3—C6_3—C10_3—C11_378.7 (4)
C27_1—C26_1—C25'_1—O3'_1−48 (3)C4_3—C6_3—C10_3—C12_377.4 (5)
C28_1—C26_1—C25'_1—O3'_167 (2)C7_3—C6_3—C10_3—C12_3−156.1 (3)
C29_1—C26_1—C25'_1—O3'_1−176.5 (17)C4_3—C6_3—C10_3—C9_3−167.3 (3)
C27_1—C26_1—C25'_1—N1'_1136 (2)C7_3—C6_3—C10_3—C9_3−40.8 (4)
C28_1—C26_1—C25'_1—N1'_1−110 (3)C11_3—C10_3—C12_3—O2_3172.8 (3)
C29_1—C26_1—C25'_1—N1'_17 (3)C9_3—C10_3—C12_3—O2_3−64.0 (4)
O3'_1—C25'_1—N1'_1—C23_1−8 (4)C6_3—C10_3—C12_3—O2_347.5 (5)
C26_1—C25'_1—N1'_1—C23_1167.8 (16)C11_3—C10_3—C12_3—C13_3−66.6 (4)
C24_1—C23_1—N1'_1—C25'_1−93 (3)C9_3—C10_3—C12_3—C13_356.6 (4)
C22_1—C23_1—N1'_1—C25'_1143 (2)C6_3—C10_3—C12_3—C13_3168.1 (3)
O1_1—C1_1—C2_1—C3_1154.6 (4)O2_3—C12_3—C13_3—C14_366.9 (4)
C1_1—C2_1—C3_1—C4_163.1 (5)C10_3—C12_3—C13_3—C14_3−54.5 (5)
C2_1—C3_1—C4_1—C6_1−156.5 (4)C12_3—C13_3—C14_3—C15_351.9 (5)
C2_1—C3_1—C4_1—C5_177.6 (5)C12_3—C13_3—C14_3—C19_3−179.3 (4)
C5_1—C4_1—C6_1—C10_1−59.8 (5)C8_3—C9_3—C15_3—C16_3−55.7 (5)
C3_1—C4_1—C6_1—C10_1176.3 (4)C10_3—C9_3—C15_3—C16_3−179.3 (3)
C5_1—C4_1—C6_1—C7_1−179.6 (4)C8_3—C9_3—C15_3—C14_3−177.1 (4)
C3_1—C4_1—C6_1—C7_156.5 (5)C10_3—C9_3—C15_3—C14_359.3 (4)
C4_1—C6_1—C7_1—C8_1147.6 (4)C13_3—C14_3—C15_3—C9_3−52.0 (4)
C10_1—C6_1—C7_1—C8_118.6 (5)C19_3—C14_3—C15_3—C9_3178.8 (3)
C6_1—C7_1—C8_1—C9_19.4 (5)C13_3—C14_3—C15_3—C16_3−174.4 (4)
C7_1—C8_1—C9_1—C15_1−163.2 (4)C19_3—C14_3—C15_3—C16_356.4 (4)
C7_1—C8_1—C9_1—C10_1−34.7 (5)C9_3—C15_3—C16_3—C17_3−174.2 (4)
C15_1—C9_1—C10_1—C12_1−57.3 (5)C14_3—C15_3—C16_3—C17_3−53.9 (5)
C8_1—C9_1—C10_1—C12_1171.8 (4)C15_3—C16_3—C17_3—C18_353.4 (5)
C15_1—C9_1—C10_1—C11_161.8 (5)C16_3—C17_3—C18_3—C24_372.6 (5)
C8_1—C9_1—C10_1—C11_1−69.1 (5)C16_3—C17_3—C18_3—C19_3−53.6 (5)
C15_1—C9_1—C10_1—C6_1177.4 (4)C24_3—C18_3—C19_3—C20_3167.2 (4)
C8_1—C9_1—C10_1—C6_146.6 (4)C17_3—C18_3—C19_3—C20_3−67.9 (5)
C4_1—C6_1—C10_1—C9_1−163.7 (4)C24_3—C18_3—C19_3—C21_350.8 (5)
C7_1—C6_1—C10_1—C9_1−39.0 (4)C17_3—C18_3—C19_3—C21_3175.7 (4)
C4_1—C6_1—C10_1—C12_177.9 (5)C24_3—C18_3—C19_3—C14_3−70.8 (5)
C7_1—C6_1—C10_1—C12_1−157.5 (4)C17_3—C18_3—C19_3—C14_354.1 (5)
C4_1—C6_1—C10_1—C11_1−45.4 (5)C13_3—C14_3—C19_3—C20_3−63.8 (5)
C7_1—C6_1—C10_1—C11_179.2 (4)C15_3—C14_3—C19_3—C20_364.7 (5)
C9_1—C10_1—C12_1—O2_1−70.7 (4)C13_3—C14_3—C19_3—C21_355.8 (5)
C11_1—C10_1—C12_1—O2_1167.3 (3)C15_3—C14_3—C19_3—C21_3−175.7 (3)
C6_1—C10_1—C12_1—O2_143.4 (5)C13_3—C14_3—C19_3—C18_3175.1 (4)
C9_1—C10_1—C12_1—C13_151.6 (4)C15_3—C14_3—C19_3—C18_3−56.4 (5)
C11_1—C10_1—C12_1—C13_1−70.4 (4)C20_3—C19_3—C21_3—C22_3−175.2 (4)
C6_1—C10_1—C12_1—C13_1165.7 (4)C18_3—C19_3—C21_3—C22_3−57.2 (5)
O2_1—C12_1—C13_1—C14_168.6 (4)C14_3—C19_3—C21_3—C22_362.8 (5)
C10_1—C12_1—C13_1—C14_1−53.6 (5)C19_3—C21_3—C22_3—C23_358.6 (5)
C12_1—C13_1—C14_1—C15_155.3 (5)C25_3—N1_3—C23_3—C22_3156.3 (4)
C12_1—C13_1—C14_1—C19_1−177.1 (3)C25_3—N1_3—C23_3—C24_3−80.8 (5)
C8_1—C9_1—C15_1—C16_1−52.0 (6)C21_3—C22_3—C23_3—N1_373.5 (5)
C10_1—C9_1—C15_1—C16_1−175.6 (4)C21_3—C22_3—C23_3—C24_3−50.6 (5)
C8_1—C9_1—C15_1—C14_1−176.3 (4)C17_3—C18_3—C24_3—C23_3−175.0 (4)
C10_1—C9_1—C15_1—C14_160.0 (5)C19_3—C18_3—C24_3—C23_3−49.2 (5)
C13_1—C14_1—C15_1—C16_1−179.3 (4)N1_3—C23_3—C24_3—C18_3−74.0 (5)
C19_1—C14_1—C15_1—C16_151.9 (5)C22_3—C23_3—C24_3—C18_347.7 (5)
C13_1—C14_1—C15_1—C9_1−56.1 (5)C23_3—N1_3—C25_3—O3_38.9 (7)
C19_1—C14_1—C15_1—C9_1175.1 (4)C23_3—N1_3—C25_3—C26_3−170.1 (4)
C9_1—C15_1—C16_1—C17_1−172.1 (4)O3_3—C25_3—C26_3—C29_3−62.3 (5)
C14_1—C15_1—C16_1—C17_1−50.3 (6)N1_3—C25_3—C26_3—C29_3116.7 (4)
C15_1—C16_1—C17_1—C18_153.2 (6)O3_3—C25_3—C26_3—C28_3177.0 (4)
C16_1—C17_1—C18_1—C24_167.8 (6)N1_3—C25_3—C26_3—C28_3−4.0 (6)
C16_1—C17_1—C18_1—C19_1−58.1 (6)O3_3—C25_3—C26_3—C27_354.8 (5)
C24_1—C18_1—C19_1—C21_155.8 (5)N1_3—C25_3—C26_3—C27_3−126.2 (4)
C17_1—C18_1—C19_1—C21_1−179.0 (4)C25_3—C26_3—C27_3—C32_3−175.2 (4)
C24_1—C18_1—C19_1—C20_1171.1 (4)C29_3—C26_3—C27_3—C32_3−58.7 (5)
C17_1—C18_1—C19_1—C20_1−63.8 (5)C28_3—C26_3—C27_3—C32_358.5 (5)
C24_1—C18_1—C19_1—C14_1−66.7 (5)C25_3—C26_3—C28_3—C34_3178.8 (4)
C17_1—C18_1—C19_1—C14_158.5 (5)C29_3—C26_3—C28_3—C34_358.6 (5)
C13_1—C14_1—C19_1—C21_159.9 (5)C27_3—C26_3—C28_3—C34_3−58.6 (5)
C15_1—C14_1—C19_1—C21_1−174.1 (4)C25_3—C26_3—C29_3—C30_3176.1 (4)
C13_1—C14_1—C19_1—C18_1179.0 (4)C28_3—C26_3—C29_3—C30_3−58.8 (5)
C15_1—C14_1—C19_1—C18_1−55.0 (5)C27_3—C26_3—C29_3—C30_358.5 (5)
C13_1—C14_1—C19_1—C20_1−59.3 (5)C26_3—C29_3—C30_3—C31_3−59.8 (5)
C15_1—C14_1—C19_1—C20_166.7 (5)C26_3—C29_3—C30_3—C35_359.9 (5)
C18_1—C19_1—C21_1—C22_1−57.5 (5)C35_3—C30_3—C31_3—C32_3−59.5 (5)
C20_1—C19_1—C21_1—C22_1−175.5 (4)C29_3—C30_3—C31_3—C32_360.0 (5)
C14_1—C19_1—C21_1—C22_162.3 (5)C30_3—C31_3—C32_3—C33_359.7 (5)
C19_1—C21_1—C22_1—C23_154.0 (5)C30_3—C31_3—C32_3—C27_3−60.2 (5)
N1_1—C23_1—C22_1—C21_175.5 (6)C26_3—C27_3—C32_3—C31_360.0 (5)
N1'_1—C23_1—C22_1—C21_183.6 (10)C26_3—C27_3—C32_3—C33_3−60.1 (5)
C24_1—C23_1—C22_1—C21_1−46.5 (5)C31_3—C32_3—C33_3—C34_3−59.1 (5)
N1_1—C23_1—C24_1—C18_1−78.5 (6)C27_3—C32_3—C33_3—C34_360.7 (5)
N1'_1—C23_1—C24_1—C18_1−70.5 (9)C32_3—C33_3—C34_3—C35_359.9 (5)
C22_1—C23_1—C24_1—C18_146.9 (6)C32_3—C33_3—C34_3—C28_3−61.3 (5)
C17_1—C18_1—C24_1—C23_1−178.4 (4)C26_3—C28_3—C34_3—C35_3−60.7 (5)
C19_1—C18_1—C24_1—C23_1−52.8 (5)C26_3—C28_3—C34_3—C33_360.9 (5)
C28_1—C26_1—C27_1—C32_159.2 (5)C33_3—C34_3—C35_3—C30_3−60.1 (5)
C25'_1—C26_1—C27_1—C32_1166.7 (10)C28_3—C34_3—C35_3—C30_361.0 (5)
C29_1—C26_1—C27_1—C32_1−59.6 (5)C31_3—C30_3—C35_3—C34_359.5 (5)
C25_1—C26_1—C27_1—C32_1−178.3 (4)C29_3—C30_3—C35_3—C34_3−60.3 (5)
C27_1—C26_1—C28_1—C34_1−59.4 (5)O1_4—C1_4—C2_4—C3_4175.0 (4)
C25'_1—C26_1—C28_1—C34_1−176.8 (7)C1_4—C2_4—C3_4—C4_4−175.4 (4)
C29_1—C26_1—C28_1—C34_159.2 (5)C2_4—C3_4—C4_4—C5_468.6 (5)
C25_1—C26_1—C28_1—C34_1−177.9 (4)C2_4—C3_4—C4_4—C6_4−168.3 (4)
C27_1—C26_1—C29_1—C30_160.1 (5)C5_4—C4_4—C6_4—C10_4−64.2 (5)
C28_1—C26_1—C29_1—C30_1−58.7 (5)C3_4—C4_4—C6_4—C10_4173.8 (3)
C25'_1—C26_1—C29_1—C30_1−169.3 (12)C5_4—C4_4—C6_4—C7_4174.9 (4)
C25_1—C26_1—C29_1—C30_1176.5 (4)C3_4—C4_4—C6_4—C7_453.0 (5)
C26_1—C29_1—C30_1—C35_159.4 (5)C4_4—C6_4—C7_4—C8_4152.5 (4)
C26_1—C29_1—C30_1—C31_1−60.7 (5)C10_4—C6_4—C7_4—C8_423.3 (4)
C35_1—C30_1—C31_1—C32_1−59.8 (5)C6_4—C7_4—C8_4—C9_44.5 (4)
C29_1—C30_1—C31_1—C32_160.6 (5)C7_4—C8_4—C9_4—C15_4−159.5 (4)
C30_1—C31_1—C32_1—C33_159.3 (5)C7_4—C8_4—C9_4—C10_4−30.9 (4)
C30_1—C31_1—C32_1—C27_1−59.8 (5)C15_4—C9_4—C10_4—C12_4−59.1 (4)
C26_1—C27_1—C32_1—C31_159.8 (5)C8_4—C9_4—C10_4—C12_4170.5 (3)
C26_1—C27_1—C32_1—C33_1−59.0 (5)C15_4—C9_4—C10_4—C11_459.3 (5)
C31_1—C32_1—C33_1—C34_1−60.0 (5)C8_4—C9_4—C10_4—C11_4−71.1 (4)
C27_1—C32_1—C33_1—C34_158.9 (5)C15_4—C9_4—C10_4—C6_4175.7 (3)
C32_1—C33_1—C34_1—C35_160.7 (5)C8_4—C9_4—C10_4—C6_445.3 (4)
C32_1—C33_1—C34_1—C28_1−59.8 (5)C4_4—C6_4—C10_4—C12_475.9 (5)
C26_1—C28_1—C34_1—C33_160.4 (5)C7_4—C6_4—C10_4—C12_4−158.3 (4)
C26_1—C28_1—C34_1—C35_1−60.3 (5)C4_4—C6_4—C10_4—C11_4−49.0 (5)
C31_1—C30_1—C35_1—C34_159.9 (5)C7_4—C6_4—C10_4—C11_476.8 (4)
C29_1—C30_1—C35_1—C34_1−59.9 (5)C4_4—C6_4—C10_4—C9_4−167.3 (4)
C33_1—C34_1—C35_1—C30_1−60.6 (5)C7_4—C6_4—C10_4—C9_4−41.6 (4)
C28_1—C34_1—C35_1—C30_160.2 (5)C11_4—C10_4—C12_4—O2_4168.5 (3)
O1_2—C1_2—C2_2—C3_2−177.7 (4)C9_4—C10_4—C12_4—O2_4−70.4 (4)
C1_2—C2_2—C3_2—C4_2170.1 (4)C6_4—C10_4—C12_4—O2_442.7 (5)
C2_2—C3_2—C4_2—C5_264.9 (5)C11_4—C10_4—C12_4—C13_4−69.4 (4)
C2_2—C3_2—C4_2—C6_2−170.7 (4)C9_4—C10_4—C12_4—C13_451.8 (4)
C3_2—C4_2—C6_2—C10_2172.5 (4)C6_4—C10_4—C12_4—C13_4164.9 (3)
C5_2—C4_2—C6_2—C10_2−64.2 (5)O2_4—C12_4—C13_4—C14_470.2 (4)
C3_2—C4_2—C6_2—C7_252.5 (5)C10_4—C12_4—C13_4—C14_4−52.7 (5)
C5_2—C4_2—C6_2—C7_2175.8 (4)C12_4—C13_4—C14_4—C15_453.0 (5)
C4_2—C6_2—C7_2—C8_2150.0 (4)C12_4—C13_4—C14_4—C19_4−179.9 (4)
C10_2—C6_2—C7_2—C8_221.0 (4)C8_4—C9_4—C15_4—C16_4−51.8 (5)
C6_2—C7_2—C8_2—C9_26.9 (5)C10_4—C9_4—C15_4—C16_4−175.2 (4)
C7_2—C8_2—C9_2—C15_2−162.2 (4)C8_4—C9_4—C15_4—C14_4−175.5 (3)
C7_2—C8_2—C9_2—C10_2−33.0 (4)C10_4—C9_4—C15_4—C14_461.2 (4)
C15_2—C9_2—C10_2—C12_2−58.1 (4)C13_4—C14_4—C15_4—C9_4−54.2 (4)
C8_2—C9_2—C10_2—C12_2170.5 (3)C19_4—C14_4—C15_4—C9_4178.1 (3)
C15_2—C9_2—C10_2—C11_261.3 (5)C13_4—C14_4—C15_4—C16_4−178.5 (3)
C8_2—C9_2—C10_2—C11_2−70.1 (4)C19_4—C14_4—C15_4—C16_453.8 (5)
C15_2—C9_2—C10_2—C6_2177.4 (3)C9_4—C15_4—C16_4—C17_4−174.9 (4)
C8_2—C9_2—C10_2—C6_246.0 (4)C14_4—C15_4—C16_4—C17_4−52.9 (5)
C4_2—C6_2—C10_2—C12_277.1 (5)C15_4—C16_4—C17_4—C18_454.3 (5)
C7_2—C6_2—C10_2—C12_2−157.8 (4)C16_4—C17_4—C18_4—C24_472.1 (5)
C4_2—C6_2—C10_2—C9_2−165.2 (4)C16_4—C17_4—C18_4—C19_4−55.7 (5)
C7_2—C6_2—C10_2—C9_2−40.1 (4)C17_4—C18_4—C19_4—C21_4176.8 (4)
C4_2—C6_2—C10_2—C11_2−46.9 (5)C24_4—C18_4—C19_4—C21_450.4 (5)
C7_2—C6_2—C10_2—C11_278.2 (4)C17_4—C18_4—C19_4—C20_4−67.0 (5)
C9_2—C10_2—C12_2—O2_2−72.9 (4)C24_4—C18_4—C19_4—C20_4166.6 (4)
C11_2—C10_2—C12_2—O2_2165.1 (3)C17_4—C18_4—C19_4—C14_454.7 (5)
C6_2—C10_2—C12_2—O2_240.4 (5)C24_4—C18_4—C19_4—C14_4−71.7 (5)
C9_2—C10_2—C12_2—C13_249.4 (4)C15_4—C14_4—C19_4—C21_4−174.0 (4)
C11_2—C10_2—C12_2—C13_2−72.6 (4)C13_4—C14_4—C19_4—C21_460.6 (5)
C6_2—C10_2—C12_2—C13_2162.7 (3)C15_4—C14_4—C19_4—C20_466.0 (4)
O2_2—C12_2—C13_2—C14_271.0 (4)C13_4—C14_4—C19_4—C20_4−59.4 (5)
C10_2—C12_2—C13_2—C14_2−52.0 (5)C15_4—C14_4—C19_4—C18_4−54.3 (5)
C12_2—C13_2—C14_2—C15_255.6 (4)C13_4—C14_4—C19_4—C18_4−179.7 (4)
C12_2—C13_2—C14_2—C19_2−177.5 (4)C20_4—C19_4—C21_4—C22_4−172.2 (4)
C8_2—C9_2—C15_2—C16_2−48.9 (5)C18_4—C19_4—C21_4—C22_4−55.0 (5)
C10_2—C9_2—C15_2—C16_2−173.4 (4)C14_4—C19_4—C21_4—C22_465.6 (5)
C8_2—C9_2—C15_2—C14_2−173.0 (4)C19_4—C21_4—C22_4—C23_458.9 (5)
C10_2—C9_2—C15_2—C14_262.5 (4)C21_4—C22_4—C23_4—N1_468.2 (5)
C13_2—C14_2—C15_2—C9_2−57.5 (4)C21_4—C22_4—C23_4—C24_4−54.3 (5)
C19_2—C14_2—C15_2—C9_2174.9 (3)N1_4—C23_4—C24_4—C18_4−70.9 (5)
C13_2—C14_2—C15_2—C16_2178.7 (3)C22_4—C23_4—C24_4—C18_451.8 (5)
C19_2—C14_2—C15_2—C16_251.2 (5)C17_4—C18_4—C24_4—C23_4−178.4 (4)
C9_2—C15_2—C16_2—C17_2−173.9 (4)C19_4—C18_4—C24_4—C23_4−51.6 (5)
C14_2—C15_2—C16_2—C17_2−52.7 (5)C24_4—C23_4—N1_4—C25'_4−156.4 (9)
C15_2—C16_2—C17_2—C18_255.6 (5)C22_4—C23_4—N1_4—C25'_481.5 (9)
C16_2—C17_2—C18_2—C24_268.6 (5)C24_4—C23_4—N1_4—C25_4−167.6 (9)
C16_2—C17_2—C18_2—C19_2−57.2 (5)C22_4—C23_4—N1_4—C25_470.3 (9)
C13_2—C14_2—C19_2—C21_264.3 (5)C23_4—N1_4—C25_4—O10_46 (2)
C15_2—C14_2—C19_2—C21_2−171.1 (3)C23_4—N1_4—C25_4—C26_4−177.4 (7)
C13_2—C14_2—C19_2—C20_2−55.2 (5)O10_4—C25_4—C26_4—C27_443.6 (17)
C15_2—C14_2—C19_2—C20_269.4 (5)N1_4—C25_4—C26_4—C27_4−133.7 (11)
C13_2—C14_2—C19_2—C18_2−175.5 (3)O10_4—C25_4—C26_4—C29_4−74.0 (16)
C15_2—C14_2—C19_2—C18_2−50.9 (5)N1_4—C25_4—C26_4—C29_4108.8 (12)
C17_2—C18_2—C19_2—C21_2176.7 (4)O10_4—C25_4—C26_4—C28_4167.4 (14)
C24_2—C18_2—C19_2—C21_251.7 (5)N1_4—C25_4—C26_4—C28_4−9.8 (14)
C17_2—C18_2—C19_2—C20_2−67.4 (5)C29_4—C26_4—C27_4—C32_4−59.9 (8)
C24_2—C18_2—C19_2—C20_2167.6 (4)C25_4—C26_4—C27_4—C32_4−176.8 (8)
C17_2—C18_2—C19_2—C14_254.2 (5)C28_4—C26_4—C27_4—C32_457.4 (8)
C24_2—C18_2—C19_2—C14_2−70.8 (5)C27_4—C26_4—C28_4—C34_4−57.8 (8)
C20_2—C19_2—C21_2—C22_2−171.1 (4)C29_4—C26_4—C28_4—C34_459.7 (8)
C14_2—C19_2—C21_2—C22_267.1 (5)C25_4—C26_4—C28_4—C34_4178.1 (8)
C18_2—C19_2—C21_2—C22_2−54.1 (5)C27_4—C26_4—C29_4—C30_458.7 (8)
C19_2—C21_2—C22_2—C23_255.1 (5)C25_4—C26_4—C29_4—C30_4177.6 (6)
C25_2—N1_2—C23_2—C24_2−158.6 (4)C28_4—C26_4—C29_4—C30_4−60.1 (8)
C25_2—N1_2—C23_2—C22_277.6 (6)C26_4—C29_4—C30_4—C35_459.6 (9)
C21_2—C22_2—C23_2—N1_272.6 (5)C26_4—C29_4—C30_4—C31_4−58.4 (9)
C21_2—C22_2—C23_2—C24_2−51.0 (5)C35_4—C30_4—C31_4—C32_4−61.0 (8)
N1_2—C23_2—C24_2—C18_2−72.1 (5)C29_4—C30_4—C31_4—C32_458.1 (8)
C22_2—C23_2—C24_2—C18_252.1 (5)C26_4—C27_4—C32_4—C31_460.3 (8)
C17_2—C18_2—C24_2—C23_2−179.6 (4)C26_4—C27_4—C32_4—C33_4−57.8 (8)
C19_2—C18_2—C24_2—C23_2−53.5 (5)C30_4—C31_4—C32_4—C27_4−58.7 (8)
C23_2—N1_2—C25_2—O3_2−1.8 (8)C30_4—C31_4—C32_4—C33_459.4 (8)
C23_2—N1_2—C25_2—C26_2−179.3 (4)C27_4—C32_4—C33_4—C34_460.4 (9)
O3_2—C25_2—C26_2—C28_2156.4 (5)C31_4—C32_4—C33_4—C34_4−57.8 (9)
N1_2—C25_2—C26_2—C28_2−26.2 (7)C32_4—C33_4—C34_4—C35_457.9 (9)
O3_2—C25_2—C26_2—C27_232.8 (7)C32_4—C33_4—C34_4—C28_4−61.3 (9)
N1_2—C25_2—C26_2—C27_2−149.7 (5)C26_4—C28_4—C34_4—C35_4−59.6 (8)
O3_2—C25_2—C26_2—C29_2−83.3 (6)C26_4—C28_4—C34_4—C33_459.5 (9)
N1_2—C25_2—C26_2—C29_294.1 (5)C29_4—C30_4—C35_4—C34_4−58.0 (9)
C25_2—C26_2—C27_2—C32_2−174.2 (4)C31_4—C30_4—C35_4—C34_461.0 (9)
C28_2—C26_2—C27_2—C32_258.6 (5)C33_4—C34_4—C35_4—C30_4−60.0 (9)
C29_2—C26_2—C27_2—C32_2−59.1 (5)C28_4—C34_4—C35_4—C30_458.3 (9)
C25_2—C26_2—C28_2—C34_2179.2 (4)C23_4—N1_4—C25'_4—O10'_414 (2)
C27_2—C26_2—C28_2—C34_2−57.9 (5)C23_4—N1_4—C25'_4—C26'_4−172.0 (7)
C29_2—C26_2—C28_2—C34_259.9 (5)O10'_4—C25'_4—C26'_4—C29'_4−25.6 (18)
C25_2—C26_2—C29_2—C30_2175.9 (4)N1_4—C25'_4—C26'_4—C29'_4160.3 (11)
C28_2—C26_2—C29_2—C30_2−59.0 (5)O10'_4—C25'_4—C26'_4—C27'_493.6 (17)
C27_2—C26_2—C29_2—C30_259.6 (5)N1_4—C25'_4—C26'_4—C27'_4−80.5 (13)
C26_2—C29_2—C30_2—C31_2−60.8 (5)O10'_4—C25'_4—C26'_4—C28'_4−143.7 (16)
C26_2—C29_2—C30_2—C35_259.4 (5)N1_4—C25'_4—C26'_4—C28'_442.2 (14)
C35_2—C30_2—C31_2—C32_2−58.8 (5)C29'_4—C26'_4—C27'_4—C32'_4−59.6 (8)
C29_2—C30_2—C31_2—C32_261.3 (5)C25'_4—C26'_4—C27'_4—C32'_4−177.7 (7)
C30_2—C31_2—C32_2—C33_258.0 (6)C28'_4—C26'_4—C27'_4—C32'_457.7 (8)
C30_2—C31_2—C32_2—C27_2−60.8 (6)C29'_4—C26'_4—C28'_4—C34'_459.7 (8)
C26_2—C27_2—C32_2—C31_260.1 (6)C27'_4—C26'_4—C28'_4—C34'_4−58.9 (8)
C26_2—C27_2—C32_2—C33_2−59.5 (6)C25'_4—C26'_4—C28'_4—C34'_4177.8 (8)
C31_2—C32_2—C33_2—C34_2−58.6 (6)C27'_4—C26'_4—C29'_4—C30'_457.7 (8)
C27_2—C32_2—C33_2—C34_260.3 (5)C25'_4—C26'_4—C29'_4—C30'_4177.6 (8)
C32_2—C33_2—C34_2—C35_259.7 (5)C28'_4—C26'_4—C29'_4—C30'_4−60.9 (8)
C32_2—C33_2—C34_2—C28_2−60.7 (5)C26'_4—C29'_4—C30'_4—C35'_460.7 (8)
C26_2—C28_2—C34_2—C33_259.2 (5)C26'_4—C29'_4—C30'_4—C31'_4−58.5 (9)
C26_2—C28_2—C34_2—C35_2−61.3 (5)C35'_4—C30'_4—C31'_4—C32'_4−59.4 (9)
C31_2—C30_2—C35_2—C34_260.0 (5)C29'_4—C30'_4—C31'_4—C32'_460.2 (8)
C29_2—C30_2—C35_2—C34_2−59.6 (5)C26'_4—C27'_4—C32'_4—C33'_4−57.6 (9)
C33_2—C34_2—C35_2—C30_2−60.5 (5)C26'_4—C27'_4—C32'_4—C31'_461.0 (9)
C28_2—C34_2—C35_2—C30_260.4 (5)C30'_4—C31'_4—C32'_4—C27'_4−61.1 (8)
O1_3—C1_3—C2_3—C3_3−178.8 (4)C30'_4—C31'_4—C32'_4—C33'_457.5 (9)
C1_3—C2_3—C3_3—C4_3168.3 (4)C27'_4—C32'_4—C33'_4—C34'_459.6 (9)
C2_3—C3_3—C4_3—C6_3−177.6 (4)C31'_4—C32'_4—C33'_4—C34'_4−58.0 (9)
C2_3—C3_3—C4_3—C5_358.7 (5)C32'_4—C33'_4—C34'_4—C35'_459.0 (9)
C3_3—C4_3—C6_3—C10_3174.0 (3)C32'_4—C33'_4—C34'_4—C28'_4−60.4 (9)
C5_3—C4_3—C6_3—C10_3−63.4 (5)C26'_4—C28'_4—C34'_4—C33'_459.9 (8)
C3_3—C4_3—C6_3—C7_352.5 (5)C26'_4—C28'_4—C34'_4—C35'_4−58.7 (9)
C5_3—C4_3—C6_3—C7_3175.2 (4)C29'_4—C30'_4—C35'_4—C34'_4−58.0 (9)
C4_3—C6_3—C7_3—C8_3153.0 (4)C31'_4—C30'_4—C35'_4—C34'_461.4 (9)
C10_3—C6_3—C7_3—C8_323.1 (4)C33'_4—C34'_4—C35'_4—C30'_4−60.7 (9)
C6_3—C7_3—C8_3—C9_34.3 (4)C28'_4—C34'_4—C35'_4—C30'_457.4 (9)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1_1—H1_1···O1_40.88 (2)1.85 (3)2.717 (5)172 (6)
O2_1—H2_1···O3_3i0.87 (2)2.02 (3)2.882 (4)170 (5)
O1_2—H1_2···O1_3ii0.88 (2)1.86 (4)2.686 (5)154 (7)
O2_2—H2_2···O1_10.87 (2)1.93 (3)2.795 (4)171 (5)
C22_2—H22A_2···O3_20.992.643.159 (7)113
O1_3—H1_3···O3_20.88 (2)1.76 (3)2.627 (5)167 (6)
O2_3—H2_3···O2_20.87 (2)2.05 (3)2.913 (4)173 (5)
O1_4—H1_4···O3_1ii0.88 (2)1.92 (3)2.796 (6)174 (6)
O1_4—H1_4···O3′_1ii0.88 (2)2.20 (5)2.881 (14)135 (5)
O2_4—H2_4···O2_1ii0.74 (5)2.16 (5)2.869 (4)163 (6)
C22_4—H22A_4···O10_40.992.583.152 (13)116
O1W—H1W···O2_40.86 (2)2.16 (2)3.001 (5)170 (7)
O1W—H2W···O1_20.86 (2)1.93 (3)2.762 (6)165 (8)
Symmetry codes: (i) x+1, y, z+1; (ii) x, y, z−1.
 

Acknowledgements

We thank CELEQ for providing liquid nitro­gen for the diffractometer

Funding information

Funding for this research was provided by: Vicerrectoría de Investigación. Universidad de Costa Rica .

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Volume 7| Part 10| October 2022| x220947
https://doi.org/10.1107/S2414314622009476