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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314622009476/bt4124sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2414314622009476/bt4124Isup7.hkl
Contains datablock I

txt

Text file https://doi.org/10.1107/S2414314622009476/bt4124sup3.txt
Supplementary material

txt

Text file https://doi.org/10.1107/S2414314622009476/bt4124sup4.txt
Supplementary material

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2414314622009476/bt4124sup5.pdf
Full stereochemistry diagram

CCDC reference: 1900390

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.007 Å
  • Disorder in main residue
  • R factor = 0.062
  • wR factor = 0.121
  • Data-to-parameter ratio = 14.1

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT910_ALERT_3_B Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
Author Response: The crystal was a 2-component twin and the structure is refined against the hkl4 file. Analysis of the data shows, that the missing reflexions were either obscured by the beamstopper or no non-overlapped equivalents were observed.

Alert level C PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax < 18) ........ 7.04 Note PLAT213_ALERT_2_C Atom O3_2 has ADP max/min Ratio ..... 3.2 prolat PLAT220_ALERT_2_C NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 3.3 Ratio PLAT220_ALERT_2_C NonSolvent Resd 1 O Ueq(max)/Ueq(min) Range 3.8 Ratio PLAT220_ALERT_2_C NonSolvent Resd 3 O Ueq(max)/Ueq(min) Range 3.6 Ratio PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.00725 Ang. PLAT411_ALERT_2_C Short Inter H...H Contact H30_1 ..H9_2 . 2.14 Ang. 1+x,y,1+z = 1_656 Check PLAT414_ALERT_2_C Short Intra D-H..H-X H2_4 ..H12_4 . 1.97 Ang. x,y,z = 1_555 Check PLAT414_ALERT_2_C Short Intra D-H..H-X H1N_4 ..H28A_4 . 1.99 Ang. x,y,z = 1_555 Check PLAT417_ALERT_2_C Short Inter D-H..H-D H1_2 ..H1_3 . 2.10 Ang. x,y,-1+z = 1_554 Check PLAT420_ALERT_2_C D-H Bond Without Acceptor N1_1 --H1N_1 . Please Check PLAT420_ALERT_2_C D-H Bond Without Acceptor N1_2 --H1N_2 . Please Check PLAT420_ALERT_2_C D-H Bond Without Acceptor N1_3 --H1N_3 . Please Check PLAT420_ALERT_2_C D-H Bond Without Acceptor N1_4 --H1N_4 . Please Check PLAT480_ALERT_4_C Long H...A H-Bond Reported H22A_2 ..O3_2 . 2.64 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 Note C35 H56.98 N O3 PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 3.124 Check PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 2 Report
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 57 Note PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 31 Report PLAT032_ALERT_4_G Std. Uncertainty on Flack Parameter Value High . 0.300 Report PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... Check PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 1 Report PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records 2 Report PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records 3 Report PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records 4 Report PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 3 Report PLAT187_ALERT_4_G The CIF-Embedded .res File Contains RIGU Records 2 Report PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1 ) 31% Note PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 2 ) 8% Note PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 1 ) 95.98 Check PLAT432_ALERT_2_G Short Inter X...Y Contact O1_3 ..C1_2 . 3.01 Ang. x,y,1+z = 1_556 Check PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 415 Note PLAT791_ALERT_4_G Model has Chirality at C4_1 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C6_1 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C9_1 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C10_1 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C12_1 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C14_1 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C15_1 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C18_1 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C19_1 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C4_2 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C6_2 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C9_2 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C10_2 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C12_2 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C14_2 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C15_2 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C18_2 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C19_2 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C23_2 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C4_3 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C6_3 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C9_3 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C10_3 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C12_3 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C14_3 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C15_3 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C18_3 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C19_3 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C23_3 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C4_4 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C6_4 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C9_4 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C10_4 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C12_4 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C14_4 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C15_4 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C18_4 (Sohnke SpGr) R Verify PLAT791_ALERT_4_G Model has Chirality at C19_4 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C23_4 (Sohnke SpGr) S Verify PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 999 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 79 Note PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... Please Check PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 2 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 18 ALERT level C = Check. Ensure it is not caused by an omission or oversight 59 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 16 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 51 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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 m3
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 mm1
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 = 1414
Tmin = 0.691, Tmax = 0.745k = 2020
22679 measured reflectionsl = 2121
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 Å3
1612 parametersΔρmin = 0.25 e Å3
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_20.2198490.3358400.0300240.058*
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_20.1227220.0259060.2273640.032*
C17_20.1746 (4)0.0396 (3)0.3324 (3)0.0302 (11)
H17A_20.1010350.0794160.3314650.036*
H17B_20.2282920.0791120.3020460.036*
C18_20.2264 (4)0.0215 (3)0.4236 (3)0.0253 (11)
H18_20.2456820.0189560.4476920.030*
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_20.4176550.0000730.3318680.053*
H20B_20.4356890.0094990.4170560.053*
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_20.2120250.0624290.6393120.036*
H28B_20.0857480.0568810.6700820.036*
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_20.1395050.0922440.8522800.052*
H33B_20.0425600.0732050.8016140.052*
C34_20.1912 (4)0.0905 (3)0.7423 (3)0.0324 (12)
H34_20.1638070.1577420.7070610.039*
C35_20.3202 (4)0.0696 (3)0.7698 (3)0.0347 (12)
H35A_20.3348670.1019360.8029650.042*
H35B_20.3627450.0910740.7193080.042*
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_30.0271020.5339640.6238120.026*
H7B_30.0679250.6156790.6946500.026*
C8_30.0276 (4)0.6412 (3)0.5924 (3)0.0223 (10)
H8A_30.0539160.6270870.5684830.027*
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_30.0109090.6590970.4175310.027*
H16B_30.0014880.7461230.5075650.027*
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_30.1989280.5840870.0593930.039*
H29B_30.0736140.6030620.0718940.039*
C30_30.2011 (5)0.6708 (3)0.1151 (3)0.0367 (13)
H30_30.1892330.6209390.1744670.044*
C31_30.1360 (5)0.7429 (4)0.1093 (3)0.0413 (14)
H31A_30.0525120.7154050.1260780.050*
H31B_30.1639430.7678320.1485230.050*
C32_30.1542 (4)0.8191 (4)0.0194 (4)0.0378 (13)
H32_30.1111910.8666130.0159860.045*
C33_30.2826 (5)0.8617 (3)0.0062 (3)0.0389 (13)
H33A_30.3121430.8882370.0315910.047*
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_30.3726060.6666140.0932270.048*
H35B_30.3594290.7382740.1283840.048*
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_40.8248050.7644790.0276130.025*
H13B_40.8915830.8457450.0588450.025*
C14_40.7343 (4)0.8680 (3)0.0272 (3)0.0180 (9)
H14_40.6594050.8266700.0048850.022*
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_40.7317371.0245030.0437950.024*
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_40.9202261.0270340.0051630.045*
C21_40.7930 (4)0.8617 (3)0.1132 (3)0.0289 (11)
H21A_40.8312000.8998990.1389420.035*
H21B_40.8443080.8205840.1144290.035*
C22_40.6790 (5)0.8040 (3)0.1669 (3)0.0357 (13)
H22A_40.6942690.7660530.2254730.043*
H22B_40.6424270.7627570.1437530.043*
C23_40.5967 (4)0.8636 (3)0.1680 (3)0.0305 (12)
H23_40.5199760.8233940.1973600.037*
C24_40.5806 (4)0.9279 (3)0.0781 (3)0.0244 (10)
H24A_40.5357650.8918440.0527040.029*
H24B_40.5343840.9708380.0799900.029*
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_40.5965460.8413790.4598050.038*0.511 (5)
H27B_40.5352870.9232050.4040800.038*0.511 (5)
C28_40.7161 (8)1.0325 (5)0.2844 (5)0.042 (2)0.511 (5)
H28A_40.7697121.0465280.2345670.051*0.511 (5)
H28B_40.6434161.0515940.2641290.051*0.511 (5)
C29_40.8054 (6)0.9033 (6)0.3723 (5)0.036 (2)0.511 (5)
H29A_40.8588590.9173990.3224270.043*0.511 (5)
H29B_40.7917410.8368680.4097140.043*0.511 (5)
C30_40.8607 (8)0.9547 (7)0.4198 (6)0.040 (2)0.511 (5)
H30_40.9350860.9361820.4387610.049*0.511 (5)
C31_40.7771 (7)0.9335 (6)0.4966 (5)0.035 (2)0.511 (5)
H31A_40.8120720.9677520.5269180.042*0.511 (5)
H31B_40.7630820.8676610.5361090.042*0.511 (5)
C32_40.6623 (8)0.9601 (6)0.4684 (6)0.034 (2)0.511 (5)
H32_40.6078170.9458720.5185840.041*0.511 (5)
C33_40.6859 (9)1.0622 (6)0.4077 (6)0.047 (2)0.511 (5)
H33A_40.7179701.0972400.4380020.056*0.511 (5)
H33B_40.6123441.0799390.3879140.056*0.511 (5)
C34_40.7708 (9)1.0853 (6)0.3320 (6)0.051 (3)0.511 (5)
H34_40.7866431.1522900.2936560.061*0.511 (5)
C35_40.8826 (8)1.0561 (6)0.3626 (6)0.053 (3)0.511 (5)
H35A_40.9170551.0894260.3938720.064*0.511 (5)
H35B_40.9384161.0719210.3133770.064*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_40.5372820.9717480.3668280.053*0.489 (5)
H27D_40.6139781.0451880.2802800.053*0.489 (5)
C28'_40.8097 (6)0.9781 (6)0.3035 (5)0.035 (2)0.489 (5)
H28C_40.8102781.0217020.2433810.042*0.489 (5)
H28D_40.8532740.9318930.3058810.042*0.489 (5)
C29'_40.6883 (7)0.8643 (5)0.4352 (4)0.029 (2)0.489 (5)
H29C_40.6088140.8312950.4621930.035*0.489 (5)
H29D_40.7331740.8188870.4374440.035*0.489 (5)
C30'_40.7443 (8)0.9144 (6)0.4837 (5)0.034 (2)0.489 (5)
H30'_40.7449030.8698870.5441090.041*0.489 (5)
C31'_40.6753 (9)0.9851 (6)0.4791 (6)0.040 (3)0.489 (5)
H31C_40.5948160.9543600.5049610.048*0.489 (5)
H31D_40.7103651.0173840.5109970.048*0.489 (5)
C32'_40.6753 (9)1.0544 (7)0.3856 (6)0.050 (3)0.489 (5)
H32'_40.6319261.1017820.3819770.060*0.489 (5)
C33'_40.8005 (8)1.0992 (6)0.3455 (7)0.049 (3)0.489 (5)
H33C_40.8379171.1337060.3748090.059*0.489 (5)
H33D_40.8008231.1427010.2853610.059*0.489 (5)
C34'_40.8684 (8)1.0288 (6)0.3513 (6)0.041 (2)0.489 (5)
H34'_40.9498601.0593170.3252850.049*0.489 (5)
C35'_40.8669 (8)0.9627 (7)0.4439 (6)0.038 (3)0.489 (5)
H35C_40.9026410.9962350.4745090.046*0.489 (5)
H35D_40.9130350.9171380.4486530.046*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_14.8 (13)C7_3—C8_3—C9_3—C15_3158.6 (4)
C26_1—C25_1—N1_1—C23_1170.1 (6)C7_3—C8_3—C9_3—C10_330.4 (4)
C24_1—C23_1—N1_1—C25_1140.9 (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_372.5 (4)
O3_1—C25_1—C26_1—C27_14.5 (9)C15_3—C9_3—C10_3—C12_362.0 (4)
N1_1—C25_1—C26_1—C27_1179.2 (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_159.4 (8)C8_3—C9_3—C10_3—C6_344.5 (4)
O3_1—C25_1—C26_1—C29_1122.3 (7)C4_3—C6_3—C10_3—C11_347.8 (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'_148 (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_3156.1 (3)
C29_1—C26_1—C25'_1—O3'_1176.5 (17)C4_3—C6_3—C10_3—C9_3167.3 (3)
C27_1—C26_1—C25'_1—N1'_1136 (2)C7_3—C6_3—C10_3—C9_340.8 (4)
C28_1—C26_1—C25'_1—N1'_1110 (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_364.0 (4)
O3'_1—C25'_1—N1'_1—C23_18 (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_366.6 (4)
C24_1—C23_1—N1'_1—C25'_193 (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_354.5 (5)
C2_1—C3_1—C4_1—C6_1156.5 (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_3179.3 (4)
C5_1—C4_1—C6_1—C10_159.8 (5)C8_3—C9_3—C15_3—C16_355.7 (5)
C3_1—C4_1—C6_1—C10_1176.3 (4)C10_3—C9_3—C15_3—C16_3179.3 (3)
C5_1—C4_1—C6_1—C7_1179.6 (4)C8_3—C9_3—C15_3—C14_3177.1 (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_352.0 (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_3174.4 (4)
C7_1—C8_1—C9_1—C15_1163.2 (4)C19_3—C14_3—C15_3—C16_356.4 (4)
C7_1—C8_1—C9_1—C10_134.7 (5)C9_3—C15_3—C16_3—C17_3174.2 (4)
C15_1—C9_1—C10_1—C12_157.3 (5)C14_3—C15_3—C16_3—C17_353.9 (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_169.1 (5)C16_3—C17_3—C18_3—C19_353.6 (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_367.9 (5)
C4_1—C6_1—C10_1—C9_1163.7 (4)C24_3—C18_3—C19_3—C21_350.8 (5)
C7_1—C6_1—C10_1—C9_139.0 (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_370.8 (5)
C7_1—C6_1—C10_1—C12_1157.5 (4)C17_3—C18_3—C19_3—C14_354.1 (5)
C4_1—C6_1—C10_1—C11_145.4 (5)C13_3—C14_3—C19_3—C20_363.8 (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_170.7 (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_3175.7 (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_356.4 (5)
C11_1—C10_1—C12_1—C13_170.4 (4)C20_3—C19_3—C21_3—C22_3175.2 (4)
C6_1—C10_1—C12_1—C13_1165.7 (4)C18_3—C19_3—C21_3—C22_357.2 (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_153.6 (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_1177.1 (3)C25_3—N1_3—C23_3—C24_380.8 (5)
C8_1—C9_1—C15_1—C16_152.0 (6)C21_3—C22_3—C23_3—N1_373.5 (5)
C10_1—C9_1—C15_1—C16_1175.6 (4)C21_3—C22_3—C23_3—C24_350.6 (5)
C8_1—C9_1—C15_1—C14_1176.3 (4)C17_3—C18_3—C24_3—C23_3175.0 (4)
C10_1—C9_1—C15_1—C14_160.0 (5)C19_3—C18_3—C24_3—C23_349.2 (5)
C13_1—C14_1—C15_1—C16_1179.3 (4)N1_3—C23_3—C24_3—C18_374.0 (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_156.1 (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_3170.1 (4)
C9_1—C15_1—C16_1—C17_1172.1 (4)O3_3—C25_3—C26_3—C29_362.3 (5)
C14_1—C15_1—C16_1—C17_150.3 (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_34.0 (6)
C16_1—C17_1—C18_1—C19_158.1 (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_3126.2 (4)
C17_1—C18_1—C19_1—C21_1179.0 (4)C25_3—C26_3—C27_3—C32_3175.2 (4)
C24_1—C18_1—C19_1—C20_1171.1 (4)C29_3—C26_3—C27_3—C32_358.7 (5)
C17_1—C18_1—C19_1—C20_163.8 (5)C28_3—C26_3—C27_3—C32_358.5 (5)
C24_1—C18_1—C19_1—C14_166.7 (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_358.6 (5)
C15_1—C14_1—C19_1—C21_1174.1 (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_358.8 (5)
C15_1—C14_1—C19_1—C18_155.0 (5)C27_3—C26_3—C29_3—C30_358.5 (5)
C13_1—C14_1—C19_1—C20_159.3 (5)C26_3—C29_3—C30_3—C31_359.8 (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_157.5 (5)C35_3—C30_3—C31_3—C32_359.5 (5)
C20_1—C19_1—C21_1—C22_1175.5 (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_360.2 (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_360.1 (5)
C24_1—C23_1—C22_1—C21_146.5 (5)C31_3—C32_3—C33_3—C34_359.1 (5)
N1_1—C23_1—C24_1—C18_178.5 (6)C27_3—C32_3—C33_3—C34_360.7 (5)
N1'_1—C23_1—C24_1—C18_170.5 (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_361.3 (5)
C17_1—C18_1—C24_1—C23_1178.4 (4)C26_3—C28_3—C34_3—C35_360.7 (5)
C19_1—C18_1—C24_1—C23_152.8 (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_360.1 (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_159.6 (5)C31_3—C30_3—C35_3—C34_359.5 (5)
C25_1—C26_1—C27_1—C32_1178.3 (4)C29_3—C30_3—C35_3—C34_360.3 (5)
C27_1—C26_1—C28_1—C34_159.4 (5)O1_4—C1_4—C2_4—C3_4175.0 (4)
C25'_1—C26_1—C28_1—C34_1176.8 (7)C1_4—C2_4—C3_4—C4_4175.4 (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_1177.9 (4)C2_4—C3_4—C4_4—C6_4168.3 (4)
C27_1—C26_1—C29_1—C30_160.1 (5)C5_4—C4_4—C6_4—C10_464.2 (5)
C28_1—C26_1—C29_1—C30_158.7 (5)C3_4—C4_4—C6_4—C10_4173.8 (3)
C25'_1—C26_1—C29_1—C30_1169.3 (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_160.7 (5)C10_4—C6_4—C7_4—C8_423.3 (4)
C35_1—C30_1—C31_1—C32_159.8 (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_4159.5 (4)
C30_1—C31_1—C32_1—C33_159.3 (5)C7_4—C8_4—C9_4—C10_430.9 (4)
C30_1—C31_1—C32_1—C27_159.8 (5)C15_4—C9_4—C10_4—C12_459.1 (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_159.0 (5)C15_4—C9_4—C10_4—C11_459.3 (5)
C31_1—C32_1—C33_1—C34_160.0 (5)C8_4—C9_4—C10_4—C11_471.1 (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_159.8 (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_4158.3 (4)
C26_1—C28_1—C34_1—C35_160.3 (5)C4_4—C6_4—C10_4—C11_449.0 (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_159.9 (5)C4_4—C6_4—C10_4—C9_4167.3 (4)
C33_1—C34_1—C35_1—C30_160.6 (5)C7_4—C6_4—C10_4—C9_441.6 (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_2177.7 (4)C9_4—C10_4—C12_4—O2_470.4 (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_469.4 (4)
C2_2—C3_2—C4_2—C6_2170.7 (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_264.2 (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_452.7 (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_4179.9 (4)
C10_2—C6_2—C7_2—C8_221.0 (4)C8_4—C9_4—C15_4—C16_451.8 (5)
C6_2—C7_2—C8_2—C9_26.9 (5)C10_4—C9_4—C15_4—C16_4175.2 (4)
C7_2—C8_2—C9_2—C15_2162.2 (4)C8_4—C9_4—C15_4—C14_4175.5 (3)
C7_2—C8_2—C9_2—C10_233.0 (4)C10_4—C9_4—C15_4—C14_461.2 (4)
C15_2—C9_2—C10_2—C12_258.1 (4)C13_4—C14_4—C15_4—C9_454.2 (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_4178.5 (3)
C8_2—C9_2—C10_2—C11_270.1 (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_4174.9 (4)
C8_2—C9_2—C10_2—C6_246.0 (4)C14_4—C15_4—C16_4—C17_452.9 (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_2157.8 (4)C16_4—C17_4—C18_4—C24_472.1 (5)
C4_2—C6_2—C10_2—C9_2165.2 (4)C16_4—C17_4—C18_4—C19_455.7 (5)
C7_2—C6_2—C10_2—C9_240.1 (4)C17_4—C18_4—C19_4—C21_4176.8 (4)
C4_2—C6_2—C10_2—C11_246.9 (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_467.0 (5)
C9_2—C10_2—C12_2—O2_272.9 (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_471.7 (5)
C9_2—C10_2—C12_2—C13_249.4 (4)C15_4—C14_4—C19_4—C21_4174.0 (4)
C11_2—C10_2—C12_2—C13_272.6 (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_459.4 (5)
C10_2—C12_2—C13_2—C14_252.0 (5)C15_4—C14_4—C19_4—C18_454.3 (5)
C12_2—C13_2—C14_2—C15_255.6 (4)C13_4—C14_4—C19_4—C18_4179.7 (4)
C12_2—C13_2—C14_2—C19_2177.5 (4)C20_4—C19_4—C21_4—C22_4172.2 (4)
C8_2—C9_2—C15_2—C16_248.9 (5)C18_4—C19_4—C21_4—C22_455.0 (5)
C10_2—C9_2—C15_2—C16_2173.4 (4)C14_4—C19_4—C21_4—C22_465.6 (5)
C8_2—C9_2—C15_2—C14_2173.0 (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_257.5 (4)C21_4—C22_4—C23_4—C24_454.3 (5)
C19_2—C14_2—C15_2—C9_2174.9 (3)N1_4—C23_4—C24_4—C18_470.9 (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_4178.4 (4)
C9_2—C15_2—C16_2—C17_2173.9 (4)C19_4—C18_4—C24_4—C23_451.6 (5)
C14_2—C15_2—C16_2—C17_252.7 (5)C24_4—C23_4—N1_4—C25'_4156.4 (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_4167.6 (9)
C16_2—C17_2—C18_2—C19_257.2 (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_2171.1 (3)C23_4—N1_4—C25_4—C26_4177.4 (7)
C13_2—C14_2—C19_2—C20_255.2 (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_4133.7 (11)
C13_2—C14_2—C19_2—C18_2175.5 (3)O10_4—C25_4—C26_4—C29_474.0 (16)
C15_2—C14_2—C19_2—C18_250.9 (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_49.8 (14)
C17_2—C18_2—C19_2—C20_267.4 (5)C29_4—C26_4—C27_4—C32_459.9 (8)
C24_2—C18_2—C19_2—C20_2167.6 (4)C25_4—C26_4—C27_4—C32_4176.8 (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_270.8 (5)C27_4—C26_4—C28_4—C34_457.8 (8)
C20_2—C19_2—C21_2—C22_2171.1 (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_254.1 (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_2158.6 (4)C28_4—C26_4—C29_4—C30_460.1 (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_458.4 (9)
C21_2—C22_2—C23_2—C24_251.0 (5)C35_4—C30_4—C31_4—C32_461.0 (8)
N1_2—C23_2—C24_2—C18_272.1 (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_2179.6 (4)C26_4—C27_4—C32_4—C33_457.8 (8)
C19_2—C18_2—C24_2—C23_253.5 (5)C30_4—C31_4—C32_4—C27_458.7 (8)
C23_2—N1_2—C25_2—O3_21.8 (8)C30_4—C31_4—C32_4—C33_459.4 (8)
C23_2—N1_2—C25_2—C26_2179.3 (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_457.8 (9)
N1_2—C25_2—C26_2—C28_226.2 (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_461.3 (9)
N1_2—C25_2—C26_2—C27_2149.7 (5)C26_4—C28_4—C34_4—C35_459.6 (8)
O3_2—C25_2—C26_2—C29_283.3 (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_458.0 (9)
C25_2—C26_2—C27_2—C32_2174.2 (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_460.0 (9)
C29_2—C26_2—C27_2—C32_259.1 (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_257.9 (5)C23_4—N1_4—C25'_4—C26'_4172.0 (7)
C29_2—C26_2—C28_2—C34_259.9 (5)O10'_4—C25'_4—C26'_4—C29'_425.6 (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_259.0 (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'_480.5 (13)
C26_2—C29_2—C30_2—C31_260.8 (5)O10'_4—C25'_4—C26'_4—C28'_4143.7 (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_258.8 (5)C29'_4—C26'_4—C27'_4—C32'_459.6 (8)
C29_2—C30_2—C31_2—C32_261.3 (5)C25'_4—C26'_4—C27'_4—C32'_4177.7 (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_260.8 (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'_458.9 (8)
C26_2—C27_2—C32_2—C33_259.5 (6)C25'_4—C26'_4—C28'_4—C34'_4177.8 (8)
C31_2—C32_2—C33_2—C34_258.6 (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'_460.9 (8)
C32_2—C33_2—C34_2—C28_260.7 (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'_458.5 (9)
C26_2—C28_2—C34_2—C35_261.3 (5)C35'_4—C30'_4—C31'_4—C32'_459.4 (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_259.6 (5)C26'_4—C27'_4—C32'_4—C33'_457.6 (9)
C33_2—C34_2—C35_2—C30_260.5 (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'_461.1 (8)
O1_3—C1_3—C2_3—C3_3178.8 (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_3177.6 (4)C31'_4—C32'_4—C33'_4—C34'_458.0 (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'_460.4 (9)
C5_3—C4_3—C6_3—C10_363.4 (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'_458.7 (9)
C5_3—C4_3—C6_3—C7_3175.2 (4)C29'_4—C30'_4—C35'_4—C34'_458.0 (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'_460.7 (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, z1.
 

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