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The β_1^{\prime}-2 crystal structures of a series of mixed-chain saturated and trans-mono-unsaturated triacylglycerols containing palmitoyl, stearoyl and elaidoyl acyl chains have been solved from high-resolution powder diffraction data, from synchrotron as well as laboratory X-ray sources. The structures crystallized in the space group I2 with two independent molecules forming a dimer in the asymmetric unit, and packed in double-chain length layers. Unlike the corresponding β-2 structures the solved β_1^{\prime}-2 structures have different molecular conformations for the symmetric and the asymmetric mixed triacylglycerols, both with the sn-2 chain in a leg position of the chair-shaped conformation. A transformation to the β-2 structure with the sn-2 chain in the back position is complicated and unlikely to take place in the solid state. A novel β′-2 polymorph of PSS has been crystallized and its structure has been solved. The melting point (239 K) of this so-called β_0^{\prime}-2 polymorph is 2 K above that of the β_1^{\prime}-2 polymorph and almost equal to that of the β-2 polymorph of PSS. The difference in packing of the β_0^{\prime}-2 versus β_1^{\prime}-2 structure explains the slow β_1^{\prime}-2 to β_0^{\prime}-2 phase transition. The transition is strikingly similar to the β2-3 to β1-3 transition in cis-mono-unsaturated triacylglycerols.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768108004825/dr5019sup1.cif
Contains datablocks PEP-BPR2-1_2-XPERTPR_publ, PSP-BPR2-1_2-SC1638-_publ, EPP-BPR2-2_1-XPERT-E_publ, SPP-BPR2-XPERTPROA1-_publ, PSS-BPR2-2_1-XPERT-C_publ

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108004825/dr5019PEP-BPR2-1_2-XPERTRsup2.rtv
Contains datablock PEP-BPR2-1_2-XPERTR

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108004825/dr5019PEP-BPR2-1_2-XPERTRsup3.hkl
Contains datablock PEP-BPR2-1_2-XPERTR

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108004825/dr5019PSP-BPR2-1_2-SC1638sup4.rtv
Contains datablock PSP-BPR2-1_2-SC1638

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108004825/dr5019PSP-BPR2-1_2-SC1638sup5.hkl
Contains datablock PSP-BPR2-1_2-SC1638

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108004825/dr5019EPP-BPR2-2_1-XPERT-Esup6.rtv
Contains datablock EPP-BPR2-2_1-XPERT-E

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108004825/dr5019EPP-BPR2-2_1-XPERT-Esup7.hkl
Contains datablock EPP-BPR2-2_1-XPERT-E

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108004825/dr5019SPP-BPR2-XPERTPROA1sup8.rtv
Contains datablock SPP-BPR2-XPERTPROA1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108004825/dr5019SPP-BPR2-XPERTPROA1sup9.hkl
Contains datablock SPP-BPR2-XPERTPROA1

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108004825/dr5019PSS-BPR2-2_1-XPERT-Csup10.rtv
Supplementary material

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108004825/dr5019PSS-BPR2-2_1-XPERT-Csup11.hkl
Supplementary material

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108768108004825/dr5019sup12.pdf
Intensity plots

CCDC references: 685172; 685173; 685174; 685175; 685176

Computing details top

For all compounds, program(s) used to refine structure: GSAS.

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
[Figure 9]
[Figure 10]
(PEP-BPR2-1_2-XPERTPR_publ) 1,3-dipalmitoyl-2-elaidoylglycerol top
Crystal data top
C53H100O6Z = 8
Mr = 833.38Dx = 1.01 Mg m3
Monoclinic, I2Melting point: 327 K
a = 22.7149 (5) ÅCu Kα radiation, λ = 1.5406 Å
b = 5.65579 (19) ÅT = 293 K
c = 85.110 (4) ÅParticle morphology: powder
β = 90.204 (13)°white
V = 10934.0 (6) Å3cylinder, 12 × 1 mm
Data collection top
Xpert-Pro
diffractometer
Data collection mode: transmission
Radiation source: Sealed X-ray tube, PANalytical Long Fine Focus TubeScan method: continuous
Specimen mounting: capillary2θmin = 0.793°, 2θmax = 39.993°, 2θstep = 0.008°
Refinement top
Least-squares matrix: fullProfile function: CW Profile function number 4 with 21 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 498.902 #2(GV) = -0.045 #3(GW) = 8.827 #4(GP) = 0.000 #5(LX) = 1.008 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0099 #11(H/L) = 0.0096 #12(eta) = 1.0000 #13(S400 ) = 1.1E-03 #14(S040 ) = 1.2E+00 #15(S004 ) = 2.8E-06 #16(S220 ) = -3.1E-02 #17(S202 ) = 3.2E-03 #18(S022 ) = 3.3E-03 #19(S301 ) = -1.7E-03 #20(S103 ) = 3.4E-06 #21(S121 ) = 4.4E-02 Peak tails are ignored where the intensity is below 0.0020 times the peak Aniso. broadening axis -1.0 2.0 3.0
Rp = 0.061986 parameters
Rwp = 0.0861030 restraints
Rexp = 0.019H-atom parameters constrained
R(F2) = 0.05814(Δ/σ)max = 0.14
χ2 = 23.912Background function: GSAS Background function number 1 with 19 terms. Shifted Chebyshev function of 1st kind 1: 956.182 2: -498.944 3: 105.386 4: -403.173 5: 356.715 6: -192.923 7: 51.1202 8: -164.463 9: 109.840 10: -41.8358 11: -77.0206 12: -8.59027 13: 1.87536 14: 86.1316 15: -106.066 16: 71.3060 17: -26.0915 18: 75.0833 19: -59.1882
4901 data points
Crystal data top
C53H100O6β = 90.204 (13)°
Mr = 833.38V = 10934.0 (6) Å3
Monoclinic, I2Z = 8
a = 22.7149 (5) ÅCu Kα radiation, λ = 1.5406 Å
b = 5.65579 (19) ÅT = 293 K
c = 85.110 (4) Åcylinder, 12 × 1 mm
Data collection top
Xpert-Pro
diffractometer
Scan method: continuous
Specimen mounting: capillary2θmin = 0.793°, 2θmax = 39.993°, 2θstep = 0.008°
Data collection mode: transmission
Refinement top
Rp = 0.0614901 data points
Rwp = 0.086986 parameters
Rexp = 0.0191030 restraints
R(F2) = 0.05814H-atom parameters constrained
χ2 = 23.912(Δ/σ)max = 0.14
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O1a10.43803 (19)1.094 (13)0.72619 (4)0.0253*
C1a10.40873 (17)1.0985 (4)0.71264 (3)0.0253*
C2a10.4145 (2)0.8670 (5)0.70412 (3)0.0253*
O2a10.3749 (2)1.2522 (7)0.70904 (9)0.0253*
C3a10.4121 (2)0.9045 (5)0.68639 (3)0.0253*
C4a10.4078 (2)0.6687 (5)0.67776 (3)0.0253*
C5a10.4076 (2)0.7037 (5)0.65998 (3)0.0253*
C6a10.4046 (2)0.4658 (5)0.65155 (3)0.0253*
C7a10.4056 (2)0.4967 (5)0.63375 (3)0.0253*
C8a10.4049 (2)0.2570 (4)0.62552 (3)0.0253*
C9a10.4066 (2)0.2907 (4)0.60777 (3)0.0253*
C10a10.4071 (2)0.0518 (4)0.59946 (3)0.0253*
C11a10.4105 (2)0.0877 (4)0.58173 (3)0.0253*
C12a10.4082 (2)0.1495 (4)0.57327 (3)0.0253*
C13a10.4085 (2)0.1110 (4)0.55554 (3)0.0253*
C14a10.4091 (2)0.3477 (4)0.54700 (3)0.0253*
C15a10.4117 (2)0.3081 (4)0.52932 (3)0.0253*
C16a10.4103 (2)0.5440 (5)0.52077 (4)0.0253*
C110.40865 (16)1.2011 (5)0.73966 (4)0.0253*
C210.37943 (13)0.9974 (5)0.74782 (3)0.0253*
O1b10.33880 (14)1.0842 (6)0.75980 (5)0.0253*
C1b10.29195 (13)0.9509 (4)0.76291 (5)0.0253*
C2b10.24564 (15)1.0884 (6)0.77154 (3)0.0253*
O2b10.2871 (5)0.7470 (6)0.75919 (13)0.0253*
C3b10.26163 (19)1.1074 (5)0.78886 (3)0.0253*
C4b10.24573 (19)0.8799 (5)0.79741 (3)0.0253*
C5b10.26398 (19)0.8944 (5)0.81463 (3)0.0253*
C6b10.24652 (19)0.6696 (5)0.82333 (3)0.0253*
C7b10.26394 (19)0.6820 (5)0.84064 (3)0.0253*
C8b10.24660 (19)0.4542 (5)0.84902 (3)0.0253*
C9b10.2645 (3)0.4586 (5)0.86604 (3)0.0253*
C10b10.2547 (3)0.2756 (5)0.87500 (3)0.0253*
C11b10.27168 (19)0.2835 (5)0.89208 (3)0.0253*
C12b10.25324 (19)0.0593 (5)0.90070 (3)0.0253*
C13b10.2661 (2)0.0861 (5)0.91821 (3)0.0253*
C14b10.2499 (2)0.1361 (5)0.92737 (3)0.0253*
C15b10.2629 (2)0.1009 (5)0.94481 (3)0.0253*
C16b10.2468 (2)0.3203 (5)0.95427 (3)0.0253*
C17b10.2580 (2)0.2779 (5)0.97170 (3)0.0253*
C18b10.2458 (2)0.5015 (5)0.98105 (5)0.0253*
C310.42543 (14)0.8420 (5)0.75521 (4)0.0253*
O1c10.39865 (18)0.6746 (7)0.76614 (4)0.0253*
C1c10.42754 (13)0.6362 (6)0.77953 (3)0.0253*
C2c10.39554 (14)0.4628 (6)0.78978 (4)0.0253*
O2c10.47120 (19)0.7407 (8)0.78339 (8)0.0253*
C3c10.43476 (14)0.3870 (6)0.80344 (4)0.0253*
C4c10.40043 (15)0.2386 (6)0.81523 (4)0.0253*
C5c10.43749 (14)0.1909 (6)0.82987 (3)0.0253*
C6c10.40064 (14)0.0752 (6)0.84268 (4)0.0253*
C7c10.43923 (14)0.0030 (6)0.85642 (4)0.0253*
C8c10.40231 (14)0.1221 (6)0.86909 (4)0.0253*
C9c10.44088 (14)0.2038 (6)0.88274 (4)0.0253*
C10c10.40363 (14)0.3201 (6)0.89544 (4)0.0253*
C11c10.44184 (14)0.4005 (6)0.90921 (4)0.0253*
C12c10.40440 (14)0.5150 (6)0.92196 (4)0.0253*
C13c10.44246 (14)0.5940 (6)0.93581 (4)0.0253*
C14c10.40541 (14)0.7105 (6)0.94858 (4)0.0253*
C15c10.44370 (14)0.7781 (6)0.96262 (4)0.0253*
C16c10.40715 (17)0.8981 (6)0.97527 (4)0.0253*
H161a10.4450 (4)0.6412 (9)0.52400 (15)0.0507*
H162a10.3732 (4)0.6301 (10)0.52345 (15)0.0507*
H163a10.4117 (6)0.5158 (10)0.50917 (8)0.0507*
H151a10.4490 (4)0.2233 (10)0.52662 (15)0.0507*
H152a10.3772 (4)0.2108 (10)0.52592 (15)0.0507*
H141a10.3726 (4)0.4378 (10)0.54959 (15)0.0507*
H142a10.4443 (4)0.4409 (10)0.55040 (15)0.0507*
H131a10.4442 (4)0.0180 (10)0.55256 (15)0.0507*
H132a10.3723 (4)0.0213 (10)0.55240 (15)0.0507*
H121a10.3714 (4)0.2350 (10)0.57630 (15)0.0507*
H122a10.4432 (4)0.2460 (10)0.57635 (15)0.0507*
H111a10.4482 (3)0.1694 (10)0.57909 (15)0.0507*
H112a10.3765 (4)0.1872 (9)0.57820 (15)0.0507*
H101a10.3702 (4)0.0364 (10)0.60207 (15)0.0507*
H102a10.4420 (4)0.0414 (10)0.60307 (15)0.0507*
H91a10.4428 (4)0.3809 (10)0.60488 (15)0.0507*
H92a10.3710 (4)0.3815 (10)0.60438 (15)0.0507*
H81a10.3682 (4)0.1700 (10)0.62841 (15)0.0507*
H82a10.4400 (4)0.1630 (10)0.62892 (15)0.0507*
H71a10.4420 (4)0.5847 (10)0.63070 (15)0.0507*
H72a10.3702 (4)0.5892 (10)0.63040 (15)0.0507*
H61a10.3674 (4)0.3831 (10)0.65456 (15)0.0507*
H62a10.4391 (4)0.3672 (9)0.65481 (15)0.0507*
H51a10.4443 (4)0.7882 (10)0.65679 (15)0.0507*
H52a10.3726 (4)0.8009 (10)0.65691 (15)0.0507*
H41a10.3708 (4)0.5865 (10)0.68096 (15)0.0507*
H42a10.4424 (4)0.5685 (9)0.68077 (15)0.0507*
H31a10.3769 (4)1.0032 (9)0.68375 (15)0.0507*
H32a10.4485 (4)0.9889 (10)0.68299 (15)0.0507*
H21a10.4529 (3)0.7920 (10)0.70703 (15)0.0507*
H22a10.3815 (4)0.7605 (9)0.70735 (15)0.0507*
H1110.4381 (4)1.2782 (10)0.74675 (12)0.0507*
H1210.3787 (4)1.3189 (9)0.73606 (15)0.0507*
H181b10.2036 (3)0.5481 (10)0.97972 (16)0.0507*
H182b10.2718 (4)0.6318 (9)0.97721 (14)0.0507*
H183b10.2541 (6)0.4716 (10)0.99243 (8)0.0507*
H171b10.2314 (4)0.1491 (9)0.97550 (14)0.0507*
H172b10.2999 (3)0.2295 (10)0.97335 (16)0.0507*
H161b10.2713 (4)0.4568 (9)0.95070 (14)0.0507*
H162b10.2042 (3)0.3583 (10)0.95262 (16)0.0507*
H151b10.2395 (5)0.0366 (9)0.94877 (14)0.0507*
H152b10.3058 (3)0.0669 (10)0.94625 (16)0.0507*
H141b10.2071 (3)0.1706 (10)0.92590 (16)0.0507*
H142b10.2736 (5)0.2722 (9)0.92337 (14)0.0507*
H131b10.3090 (3)0.1191 (10)0.91971 (16)0.0507*
H132b10.2428 (5)0.2221 (9)0.92240 (14)0.0507*
H121b10.2102 (3)0.0316 (10)0.89904 (16)0.0507*
H122b10.2759 (5)0.0781 (9)0.89646 (14)0.0507*
H111b10.2521 (5)0.4225 (9)0.89710 (13)0.0507*
H112b10.3154 (3)0.3021 (10)0.89294 (16)0.0507*
H101b10.2292 (5)0.1441 (9)0.87107 (13)0.0507*
H91b10.2904 (5)0.5891 (9)0.86997 (13)0.0507*
H81b10.2663 (5)0.3175 (9)0.84377 (13)0.0507*
H82b10.2030 (3)0.4335 (10)0.84832 (16)0.0507*
H71b10.2434 (5)0.8183 (9)0.84570 (13)0.0507*
H72b10.3075 (3)0.7050 (10)0.84153 (16)0.0507*
H61b10.2665 (5)0.5316 (9)0.81832 (13)0.0507*
H62b10.2029 (3)0.6482 (10)0.82248 (16)0.0507*
H51b10.2441 (5)1.0330 (9)0.81959 (13)0.0507*
H52b10.3076 (3)0.9155 (10)0.81531 (16)0.0507*
H41b10.2022 (3)0.8545 (10)0.79668 (16)0.0507*
H42b10.2665 (5)0.7442 (9)0.79232 (13)0.0507*
H31b10.3048 (3)1.1372 (10)0.78991 (16)0.0507*
H32b10.2394 (5)1.2423 (9)0.79358 (13)0.0507*
H21b10.2426 (6)1.2507 (9)0.76695 (14)0.0507*
H22b10.2068 (3)1.0064 (10)0.77044 (16)0.0507*
H2110.3568 (5)0.9032 (10)0.73988 (11)0.0507*
H161c10.3774 (4)0.7843 (9)0.97944 (14)0.0507*
H162c10.3866 (5)1.0388 (9)0.97073 (14)0.0507*
H163c10.4336 (4)0.9504 (10)0.98404 (10)0.0507*
H151c10.4623 (5)0.6328 (9)0.96715 (14)0.0507*
H152c10.4753 (4)0.8892 (9)0.95914 (14)0.0507*
H141c10.3863 (5)0.8561 (9)0.94425 (14)0.0507*
H142c10.3742 (4)0.5977 (9)0.95213 (15)0.0507*
H131c10.4630 (5)0.4531 (9)0.94036 (14)0.0507*
H132c10.4726 (4)0.7095 (9)0.93201 (14)0.0507*
H121c10.3837 (5)0.6556 (9)0.91744 (14)0.0507*
H122c10.3746 (4)0.3983 (9)0.92574 (14)0.0507*
H111c10.4629 (5)0.2607 (9)0.91369 (14)0.0507*
H112c10.4714 (4)0.5178 (9)0.90535 (14)0.0507*
H101c10.3830 (5)0.4604 (9)0.89085 (14)0.0507*
H102c10.3737 (4)0.2042 (9)0.89928 (14)0.0507*
H91c10.4619 (5)0.0645 (9)0.88730 (14)0.0507*
H92c10.4704 (4)0.3205 (9)0.87880 (14)0.0507*
H81c10.3816 (5)0.2621 (9)0.86448 (14)0.0507*
H82c10.3724 (4)0.0072 (9)0.87307 (14)0.0507*
H71c10.4592 (5)0.1386 (9)0.86102 (14)0.0507*
H72c10.4697 (4)0.1166 (9)0.85257 (14)0.0507*
H61c10.3798 (5)0.0655 (9)0.83822 (14)0.0507*
H62c10.3709 (4)0.1914 (9)0.84655 (14)0.0507*
H51c10.4537 (5)0.3436 (9)0.83391 (14)0.0507*
H52c10.4708 (4)0.0835 (9)0.82705 (15)0.0507*
H41c10.3894 (6)0.0847 (9)0.81024 (13)0.0507*
H42c10.3639 (4)0.3252 (10)0.81828 (15)0.0507*
H31c10.4684 (4)0.2918 (10)0.79927 (14)0.0507*
H32c10.4505 (5)0.5312 (9)0.80880 (13)0.0507*
H21c10.3591 (4)0.5388 (10)0.79395 (14)0.0507*
H22c10.3844 (6)0.3212 (9)0.78339 (12)0.0507*
H3110.4544 (4)0.9429 (9)0.76101 (13)0.0507*
H3210.4465 (5)0.7526 (10)0.74678 (10)0.0507*
O1a20.3994 (2)0.5608 (6)0.27159 (4)0.0253*
C1a20.43187 (18)0.6145 (4)0.28411 (4)0.0253*
C2a20.44557 (18)0.3965 (5)0.29350 (4)0.0253*
O2a20.4563 (3)0.8009 (6)0.28579 (10)0.0253*
C3a20.41717 (17)0.4101 (5)0.30967 (4)0.0253*
C4a20.43661 (18)0.2015 (5)0.31977 (3)0.0253*
C5a20.41422 (18)0.2244 (5)0.33658 (3)0.0253*
C6a20.43544 (18)0.0157 (5)0.34643 (3)0.0253*
C7a20.41166 (18)0.0266 (5)0.36314 (3)0.0253*
C8a20.43314 (18)0.1862 (5)0.37256 (3)0.0253*
C9a20.40857 (17)0.1818 (5)0.38919 (3)0.0253*
C10a20.43208 (17)0.3889 (5)0.39881 (3)0.0253*
C11a20.40843 (17)0.3784 (5)0.41553 (3)0.0253*
C12a20.43175 (17)0.5830 (5)0.42539 (3)0.0253*
C13a20.40746 (18)0.5685 (5)0.44204 (3)0.0253*
C14a20.42765 (18)0.7793 (5)0.45181 (3)0.0253*
C15a20.40332 (18)0.7624 (5)0.46842 (4)0.0253*
C16a20.42653 (19)0.9651 (5)0.47842 (5)0.0253*
C120.40122 (19)0.7290 (5)0.25861 (3)0.0253*
C220.37703 (13)0.6186 (5)0.24391 (4)0.0253*
O1b20.31484 (13)0.6816 (6)0.24248 (6)0.0253*
C1b20.28176 (13)0.5558 (4)0.23264 (5)0.0253*
C2b20.22676 (15)0.6873 (6)0.22828 (4)0.0253*
O2b20.2929 (3)0.3583 (6)0.22847 (10)0.0253*
C3b20.2205 (2)0.6948 (5)0.21051 (3)0.0253*
C4b20.2353 (2)0.4542 (5)0.20357 (3)0.0253*
C5b20.2318 (2)0.4636 (5)0.18572 (3)0.0253*
C6b20.2454 (2)0.2228 (5)0.17857 (3)0.0253*
C7b20.2412 (2)0.2333 (5)0.16070 (3)0.0253*
C8b20.2506 (2)0.0109 (5)0.15358 (3)0.0253*
C9b20.2449 (7)0.0034 (5)0.13599 (3)0.0253*
C10b20.2438 (6)0.1807 (5)0.12619 (3)0.0253*
C11b20.2342 (2)0.1695 (5)0.10873 (3)0.0253*
C12b20.2467 (2)0.4058 (5)0.10081 (3)0.0253*
C13b20.2475 (2)0.3719 (5)0.08304 (3)0.0253*
C14b20.2487 (2)0.6070 (5)0.07431 (3)0.0253*
C15b20.2490 (2)0.5639 (5)0.05662 (3)0.0253*
C16b20.2547 (2)0.7953 (5)0.04758 (3)0.0253*
C17b20.2543 (2)0.7484 (5)0.02997 (3)0.0253*
C18b20.2589 (2)0.9796 (5)0.02094 (5)0.0253*
C320.39709 (18)0.3657 (5)0.24286 (4)0.0253*
O1c20.37374 (16)0.2559 (7)0.22859 (4)0.0253*
C1c20.40950 (12)0.1189 (6)0.22020 (3)0.0253*
C2c20.37818 (14)0.0276 (6)0.20584 (4)0.0253*
O2c20.45733 (17)0.0555 (9)0.22449 (8)0.0253*
C3c20.41874 (14)0.1183 (6)0.19540 (4)0.0253*
C4c20.38542 (14)0.1957 (6)0.18067 (4)0.0253*
C5c20.42471 (14)0.3294 (6)0.16922 (4)0.0253*
C6c20.39105 (15)0.3820 (6)0.15407 (4)0.0253*
C7c20.42692 (15)0.5372 (6)0.14300 (4)0.0253*
C8c20.39196 (15)0.5922 (6)0.12811 (4)0.0253*
C9c20.42715 (15)0.7499 (6)0.11704 (4)0.0253*
C10c20.39219 (15)0.8002 (6)0.10207 (4)0.0253*
C11c20.42770 (15)0.9510 (6)0.09065 (4)0.0253*
C12c20.39270 (15)0.9991 (6)0.07564 (4)0.0253*
C13c20.42828 (15)1.1494 (6)0.06420 (4)0.0253*
C14c20.39395 (15)1.1974 (6)0.04909 (4)0.0253*
C15c20.43066 (15)1.3453 (6)0.03780 (4)0.0253*
C16c20.39658 (18)1.3965 (7)0.02276 (4)0.0253*
H161a20.4157 (6)1.1191 (9)0.47343 (13)0.0507*
H162a20.4703 (3)0.9535 (10)0.47931 (16)0.0507*
H163a20.4088 (5)0.9562 (10)0.48915 (9)0.0507*
H151a20.3593 (3)0.7699 (10)0.46806 (16)0.0507*
H152a20.4157 (6)0.6090 (9)0.47325 (13)0.0507*
H141a20.4717 (3)0.7819 (10)0.45229 (16)0.0507*
H142a20.4132 (5)0.9287 (9)0.44684 (13)0.0507*
H131a20.3635 (3)0.5663 (10)0.44160 (16)0.0507*
H132a20.4217 (5)0.4195 (9)0.44711 (13)0.0507*
H121a20.4757 (3)0.5755 (10)0.42579 (16)0.0507*
H122a20.4194 (6)0.7358 (9)0.42049 (13)0.0507*
H111a20.3645 (3)0.3864 (10)0.41521 (16)0.0507*
H112a20.4208 (6)0.2260 (9)0.42050 (13)0.0507*
H101a20.4761 (3)0.3822 (10)0.39910 (16)0.0507*
H102a20.4193 (6)0.5406 (9)0.39381 (13)0.0507*
H91a20.3647 (3)0.1919 (10)0.38866 (16)0.0507*
H92a20.4202 (6)0.0302 (9)0.39439 (13)0.0507*
H81a20.4771 (3)0.1838 (10)0.37308 (16)0.0507*
H82a20.4199 (5)0.3346 (9)0.36723 (13)0.0507*
H71a20.3676 (3)0.0265 (10)0.36283 (16)0.0507*
H72a20.4257 (5)0.1750 (9)0.36831 (13)0.0507*
H61a20.4795 (3)0.0171 (10)0.34684 (16)0.0507*
H62a20.4219 (5)0.1345 (9)0.34140 (13)0.0507*
H51a20.3702 (3)0.2276 (10)0.33650 (16)0.0507*
H52a20.4294 (5)0.3746 (9)0.34128 (14)0.0507*
H41a20.4806 (3)0.1941 (10)0.31992 (16)0.0507*
H42a20.4208 (5)0.0523 (9)0.31506 (13)0.0507*
H31a20.4292 (6)0.5612 (9)0.31487 (13)0.0507*
H32a20.3734 (3)0.4072 (10)0.30840 (16)0.0507*
H21a20.4302 (5)0.2549 (9)0.28777 (13)0.0507*
H22a20.4892 (3)0.3820 (10)0.29471 (16)0.0507*
H1120.3770 (4)0.8704 (9)0.26139 (15)0.0507*
H1220.4428 (3)0.7794 (10)0.25681 (16)0.0507*
H181b20.2965 (4)1.0612 (10)0.02376 (15)0.0507*
H182b20.2248 (4)1.0834 (9)0.02368 (15)0.0507*
H183b20.2582 (6)0.9461 (10)0.00941 (8)0.0507*
H171b20.2886 (4)0.6455 (9)0.02719 (15)0.0507*
H172b20.2169 (4)0.6664 (10)0.02697 (15)0.0507*
H161b20.2209 (4)0.9011 (9)0.05024 (15)0.0507*
H162b20.2924 (3)0.8750 (10)0.05053 (15)0.0507*
H151b20.2828 (4)0.4588 (9)0.05391 (15)0.0507*
H152b20.2114 (4)0.4843 (10)0.05348 (15)0.0507*
H141b20.2848 (4)0.6967 (10)0.07738 (15)0.0507*
H142b20.2130 (4)0.7010 (10)0.07716 (15)0.0507*
H131b20.2116 (4)0.2819 (10)0.07978 (15)0.0507*
H132b20.2833 (4)0.2789 (10)0.08012 (15)0.0507*
H121b20.2858 (3)0.4671 (10)0.10444 (15)0.0507*
H122b20.2152 (4)0.5214 (9)0.10368 (15)0.0507*
H111b20.2610 (4)0.0469 (9)0.10422 (14)0.0507*
H112b20.1925 (3)0.1232 (10)0.10659 (16)0.0507*
H101b20.2494 (19)0.3417 (9)0.13080 (13)0.0507*
H91b20.240 (2)0.1572 (9)0.13123 (12)0.0507*
H81b20.2206 (4)0.1221 (9)0.15790 (14)0.0507*
H82b20.2909 (3)0.0684 (10)0.15643 (15)0.0507*
H71b20.2719 (4)0.3436 (9)0.15661 (14)0.0507*
H72b20.2014 (3)0.2931 (10)0.15759 (15)0.0507*
H61b20.2167 (4)0.1039 (9)0.18264 (14)0.0507*
H62b20.2862 (3)0.1745 (10)0.18169 (15)0.0507*
H51b20.2610 (4)0.5817 (9)0.18180 (14)0.0507*
H52b20.1913 (3)0.5135 (10)0.18250 (15)0.0507*
H41b20.2760 (3)0.4081 (10)0.20686 (15)0.0507*
H42b20.2065 (4)0.3346 (9)0.20758 (14)0.0507*
H31b20.1791 (3)0.7380 (10)0.20771 (15)0.0507*
H32b20.2479 (4)0.8165 (9)0.20619 (14)0.0507*
H21b20.2290 (6)0.8522 (8)0.23246 (14)0.0507*
H22b20.1919 (4)0.6051 (10)0.23289 (14)0.0507*
H2120.3969 (5)0.7014 (10)0.23502 (10)0.0507*
H161c20.3589 (3)1.4788 (10)0.02535 (15)0.0507*
H162c20.3878 (6)1.2450 (9)0.01718 (13)0.0507*
H163c20.4208 (4)1.5004 (9)0.01579 (11)0.0507*
H151c20.4413 (6)1.4986 (9)0.04293 (13)0.0507*
H152c20.4675 (4)1.2576 (10)0.03508 (15)0.0507*
H141c20.3837 (6)1.0439 (9)0.04392 (13)0.0507*
H142c20.3569 (4)1.2848 (10)0.05163 (15)0.0507*
H131c20.4382 (6)1.3036 (9)0.06933 (13)0.0507*
H132c20.4655 (4)1.0644 (10)0.06155 (15)0.0507*
H121c20.3825 (6)0.8454 (9)0.07050 (13)0.0507*
H122c20.3556 (4)1.0848 (10)0.07838 (15)0.0507*
H111c20.4377 (6)1.1048 (9)0.09579 (13)0.0507*
H112c20.4649 (4)0.8661 (10)0.08793 (15)0.0507*
H101c20.3817 (6)0.6471 (9)0.09690 (13)0.0507*
H102c20.3553 (4)0.8862 (10)0.10490 (15)0.0507*
H91c20.4362 (6)0.9026 (9)0.12244 (13)0.0507*
H92c20.4648 (3)0.6690 (10)0.11424 (15)0.0507*
H81c20.3822 (6)0.4407 (9)0.12263 (13)0.0507*
H82c20.3546 (4)0.6747 (10)0.13101 (15)0.0507*
H71c20.4372 (6)0.6885 (9)0.14843 (13)0.0507*
H72c20.4639 (4)0.4525 (10)0.14009 (15)0.0507*
H61c20.3817 (6)0.2295 (9)0.14865 (13)0.0507*
H62c20.3535 (3)0.4646 (10)0.15669 (15)0.0507*
H51c20.4377 (6)0.4813 (9)0.17415 (13)0.0507*
H52c20.4600 (4)0.2310 (9)0.16674 (15)0.0507*
H41c20.3692 (5)0.0524 (9)0.17530 (13)0.0507*
H42c20.3521 (4)0.3005 (9)0.18384 (15)0.0507*
H31c20.4536 (4)0.0206 (10)0.19235 (15)0.0507*
H32c20.4325 (5)0.2611 (9)0.20130 (12)0.0507*
H21c20.3442 (4)0.0724 (9)0.20922 (15)0.0507*
H22c20.3629 (5)0.1654 (9)0.19969 (12)0.0507*
H3120.3828 (5)0.2765 (10)0.25225 (10)0.0507*
H3220.4411 (3)0.3605 (10)0.24262 (16)0.0507*
Geometric parameters (Å, º) top
O1a1—C1a11.329 (5)O1a2—C121.459 (4)
O1a1—C111.46 (3)C1a2—O1a21.328 (5)
C1a1—O1a11.329 (5)C1a2—C2a21.501 (4)
C1a1—C2a11.503 (4)C1a2—O2a21.200 (5)
C1a1—O2a11.199 (6)C2a2—C1a21.501 (4)
C2a1—C1a11.503 (4)C2a2—C3a21.523 (4)
C2a1—C3a11.525 (4)C2a2—H21a21.000 (8)
C2a1—H21a11.000 (9)C2a2—H22a21.000 (8)
C2a1—H22a11.000 (9)O2a2—C1a21.200 (5)
O2a1—C1a11.199 (6)C3a2—C2a21.523 (4)
C3a1—C2a11.525 (4)C3a2—C4a21.525 (4)
C3a1—C4a11.525 (4)C3a2—H31a21.000 (8)
C3a1—H31a11.000 (9)C3a2—H32a21.000 (8)
C3a1—H32a11.000 (9)C4a2—C3a21.525 (4)
C4a1—C3a11.525 (4)C4a2—C5a21.525 (4)
C4a1—C5a11.527 (4)C4a2—H41a21.000 (8)
C4a1—H41a11.000 (9)C4a2—H42a21.000 (8)
C4a1—H42a11.000 (9)C5a2—C4a21.525 (4)
C5a1—C4a11.527 (4)C5a2—C6a21.525 (4)
C5a1—C6a11.526 (4)C5a2—H51a21.000 (8)
C5a1—H51a11.000 (9)C5a2—H52a21.000 (8)
C5a1—H52a11.000 (9)C6a2—C5a21.525 (4)
C6a1—C5a11.526 (4)C6a2—C7a21.524 (4)
C6a1—C7a11.525 (4)C6a2—H61a21.000 (8)
C6a1—H61a11.000 (9)C6a2—H62a20.999 (8)
C6a1—H62a11.000 (9)C7a2—C6a21.524 (4)
C7a1—C6a11.525 (4)C7a2—C8a21.525 (4)
C7a1—C8a11.526 (4)C7a2—H71a21.000 (8)
C7a1—H71a11.000 (9)C7a2—H72a21.000 (8)
C7a1—H72a11.000 (9)C8a2—C7a21.525 (4)
C8a1—C7a11.526 (4)C8a2—C9a21.523 (4)
C8a1—C9a11.524 (4)C8a2—H81a21.000 (8)
C8a1—H81a11.000 (9)C8a2—H82a21.000 (8)
C8a1—H82a11.000 (9)C9a2—C8a21.523 (4)
C9a1—C8a11.524 (4)C9a2—C10a21.525 (4)
C9a1—C10a11.525 (3)C9a2—H91a21.000 (8)
C9a1—H91a11.000 (9)C9a2—H92a21.000 (8)
C9a1—H92a11.000 (9)C10a2—C9a21.525 (4)
C10a1—C9a11.525 (3)C10a2—C11a21.524 (4)
C10a1—C11a11.524 (4)C10a2—H101a21.000 (8)
C10a1—H101a11.000 (9)C10a2—H102a21.000 (8)
C10a1—H102a11.000 (9)C11a2—C10a21.524 (4)
C11a1—C10a11.524 (4)C11a2—C12a21.523 (4)
C11a1—C12a11.523 (3)C11a2—H111a21.000 (8)
C11a1—H111a11.000 (9)C11a2—H112a21.000 (8)
C11a1—H112a10.999 (9)C12a2—C11a21.523 (4)
C12a1—C11a11.523 (3)C12a2—C13a21.524 (4)
C12a1—C13a11.524 (4)C12a2—H121a21.000 (8)
C12a1—H121a11.000 (9)C12a2—H122a20.999 (8)
C12a1—H122a11.000 (9)C13a2—C12a21.524 (4)
C13a1—C12a11.524 (4)C13a2—C14a21.524 (4)
C13a1—C14a11.523 (3)C13a2—H131a21.000 (8)
C13a1—H131a11.000 (9)C13a2—H132a21.000 (8)
C13a1—H132a11.000 (9)C14a2—C13a21.524 (4)
C14a1—C13a11.523 (3)C14a2—C15a21.523 (4)
C14a1—C15a11.522 (4)C14a2—H141a21.000 (8)
C14a1—H141a11.000 (9)C14a2—H142a21.000 (8)
C14a1—H142a11.000 (9)C15a2—C14a21.523 (4)
C15a1—C14a11.522 (4)C15a2—C16a21.521 (5)
C15a1—C16a11.520 (4)C15a2—H151a21.000 (8)
C15a1—H151a11.000 (9)C15a2—H152a21.000 (8)
C15a1—H152a11.000 (9)C16a2—C15a21.521 (5)
C16a1—C15a11.520 (4)C16a2—H161a21.000 (8)
C16a1—H161a11.000 (9)C16a2—H162a21.000 (8)
C16a1—H162a11.000 (9)C16a2—H163a21.000 (9)
C16a1—H163a11.000 (8)C12—O1a21.459 (4)
C11—O1a11.46 (3)C12—C221.500 (4)
C11—C211.501 (4)C12—H1121.000 (8)
C11—H1111.000 (9)C12—H1221.000 (8)
C11—H1211.000 (9)C22—C121.500 (4)
C21—C111.501 (4)C22—O1b21.462 (4)
C21—O1b11.463 (4)C22—C321.504 (4)
C21—C311.502 (4)C22—H2121.000 (9)
C21—H2111.001 (9)O1b2—C221.462 (4)
O1b1—C211.463 (4)O1b2—C1b21.330 (5)
O1b1—C1b11.332 (4)C1b2—O1b21.330 (5)
C1b1—O1b11.332 (4)C1b2—C2b21.499 (4)
C1b1—C2b11.502 (4)C1b2—O2b21.199 (5)
C1b1—O2b11.201 (5)C2b2—C1b21.499 (4)
C2b1—C1b11.502 (4)C2b2—C3b21.519 (4)
C2b1—C3b11.521 (4)C2b2—H21b21.000 (7)
C2b1—H21b11.000 (7)C2b2—H22b21.000 (9)
C2b1—H22b11.000 (8)O2b2—C1b21.199 (5)
O2b1—C1b11.201 (5)O2b2—O1c21.927 (8)
C3b1—C2b11.521 (4)C3b2—C2b21.519 (4)
C3b1—C4b11.522 (4)C3b2—C4b21.522 (4)
C3b1—H31b10.999 (8)C3b2—H31b21.000 (9)
C3b1—H32b11.000 (9)C3b2—H32b21.000 (9)
C4b1—C3b11.522 (4)C4b2—C3b21.522 (4)
C4b1—C5b11.524 (4)C4b2—C5b21.522 (4)
C4b1—H41b11.000 (8)C4b2—H41b21.000 (9)
C4b1—H42b11.000 (9)C4b2—H42b21.000 (9)
C5b1—C4b11.524 (4)C5b2—C4b21.522 (4)
C5b1—C6b11.524 (4)C5b2—C6b21.524 (4)
C5b1—H51b10.999 (8)C5b2—H51b20.999 (9)
C5b1—H52b11.000 (8)C5b2—H52b21.000 (9)
C6b1—C5b11.524 (4)C6b2—C5b21.524 (4)
C6b1—C7b11.526 (4)C6b2—C7b21.525 (4)
C6b1—H61b11.000 (8)C6b2—H61b21.000 (9)
C6b1—H62b11.000 (8)C6b2—H62b21.000 (9)
C7b1—C6b11.526 (4)C7b2—C6b21.525 (4)
C7b1—C8b11.525 (4)C7b2—C8b21.524 (4)
C7b1—H71b11.000 (9)C7b2—H71b21.000 (9)
C7b1—H72b11.000 (8)C7b2—H72b21.000 (9)
C8b1—C7b11.525 (4)C8b2—C7b21.524 (4)
C8b1—C9b11.504 (4)C8b2—C9b21.503 (4)
C8b1—H81b10.999 (9)C8b2—H81b21.000 (9)
C8b1—H82b11.000 (8)C8b2—H82b21.000 (9)
C9b1—C8b11.504 (4)C9b2—C8b21.503 (4)
C9b1—C10b11.305 (4)C9b2—C10b21.304 (4)
C9b1—H91b11.000 (10)C9b2—H91b21.000 (8)
C10b1—C9b11.305 (4)C10b2—C9b21.304 (4)
C10b1—C11b11.503 (4)C10b2—C11b21.503 (4)
C10b1—H101b11.000 (10)C10b2—H101b21.000 (9)
C11b1—C10b11.503 (4)C11b2—C10b21.503 (4)
C11b1—C12b11.524 (4)C11b2—C12b21.524 (4)
C11b1—H111b11.000 (8)C11b2—H111b21.000 (9)
C11b1—H112b11.000 (8)C11b2—H112b21.000 (9)
C12b1—C11b11.524 (4)C12b2—C11b21.524 (4)
C12b1—C13b11.525 (4)C12b2—C13b21.525 (4)
C12b1—H121b11.000 (8)C12b2—H121b21.000 (9)
C12b1—H122b11.000 (8)C12b2—H122b21.000 (9)
C13b1—C12b11.525 (4)C13b2—C12b21.525 (4)
C13b1—C14b11.524 (4)C13b2—C14b21.523 (4)
C13b1—H131b11.000 (8)C13b2—H131b21.000 (9)
C13b1—H132b11.000 (9)C13b2—H132b21.000 (9)
C14b1—C13b11.524 (4)C14b2—C13b21.523 (4)
C14b1—C15b11.525 (4)C14b2—C15b21.525 (4)
C14b1—H141b11.000 (8)C14b2—H141b21.000 (9)
C14b1—H142b11.000 (8)C14b2—H142b21.000 (9)
C15b1—C14b11.525 (4)C15b2—C14b21.525 (4)
C15b1—C16b11.524 (4)C15b2—C16b21.524 (4)
C15b1—H151b11.001 (8)C15b2—H151b21.000 (9)
C15b1—H152b11.001 (8)C15b2—H152b21.000 (9)
C16b1—C15b11.524 (4)C16b2—C15b21.524 (4)
C16b1—C17b11.523 (4)C16b2—C17b21.522 (4)
C16b1—H161b11.000 (8)C16b2—H161b21.000 (9)
C16b1—H162b11.000 (8)C16b2—H162b21.000 (9)
C17b1—C16b11.523 (4)C17b2—C16b21.522 (4)
C17b1—C18b11.520 (4)C17b2—C18b21.521 (4)
C17b1—H171b11.000 (9)C17b2—H171b21.000 (9)
C17b1—H172b11.000 (8)C17b2—H172b21.000 (9)
C18b1—C17b11.520 (4)C18b2—C17b21.521 (4)
C18b1—H181b11.000 (8)C18b2—H181b21.000 (9)
C18b1—H182b11.000 (9)C18b2—H182b21.000 (9)
C18b1—H183b11.000 (8)C18b2—H183b21.000 (8)
C31—C211.502 (4)C32—C221.504 (4)
C31—O1c11.461 (5)C32—O1c21.462 (5)
C31—H3111.000 (9)C32—H3121.000 (9)
C31—H3211.000 (9)C32—H3221.000 (8)
O1c1—C311.461 (5)O1c2—O2b21.927 (8)
O1c1—C1c11.331 (4)O1c2—C321.462 (5)
C1c1—O1c11.331 (4)O1c2—C1c21.332 (5)
C1c1—C2c11.502 (4)C1c2—O1c21.332 (5)
C1c1—O2c11.199 (5)C1c2—C2c21.503 (4)
C2c1—C1c11.502 (4)C1c2—O2c21.200 (5)
C2c1—C3c11.524 (4)C2c2—C1c21.503 (4)
C2c1—H21c11.000 (9)C2c2—C3c21.525 (4)
C2c1—H22c11.000 (8)C2c2—H21c21.000 (9)
O2c1—C1c11.199 (5)C2c2—H22c21.000 (8)
C3c1—C2c11.524 (4)O2c2—C1c21.200 (5)
C3c1—C4c11.525 (4)C3c2—C2c21.525 (4)
C3c1—H31c11.000 (9)C3c2—C4c21.526 (4)
C3c1—H32c11.000 (8)C3c2—H31c21.000 (8)
C4c1—C3c11.525 (4)C3c2—H32c21.000 (8)
C4c1—C5c11.525 (4)C4c2—C3c21.526 (4)
C4c1—H41c11.000 (8)C4c2—C5c21.525 (4)
C4c1—H42c11.000 (8)C4c2—H41c21.000 (8)
C5c1—C4c11.525 (4)C4c2—H42c21.000 (8)
C5c1—C6c11.525 (4)C5c2—C4c21.525 (4)
C5c1—H51c11.000 (8)C5c2—C6c21.526 (4)
C5c1—H52c11.000 (8)C5c2—H51c21.000 (8)
C6c1—C5c11.525 (4)C5c2—H52c21.000 (8)
C6c1—C7c11.525 (4)C6c2—C5c21.526 (4)
C6c1—H61c11.000 (8)C6c2—C7c21.525 (4)
C6c1—H62c11.000 (9)C6c2—H61c21.000 (8)
C7c1—C6c11.525 (4)C6c2—H62c21.000 (8)
C7c1—C8c11.525 (4)C7c2—C6c21.525 (4)
C7c1—H71c11.000 (8)C7c2—C8c21.525 (4)
C7c1—H72c11.000 (9)C7c2—H71c21.000 (8)
C8c1—C7c11.525 (4)C7c2—H72c21.000 (8)
C8c1—C9c11.524 (4)C8c2—C7c21.525 (4)
C8c1—H81c11.000 (8)C8c2—C9c21.525 (4)
C8c1—H82c11.000 (9)C8c2—H81c21.000 (8)
C9c1—C8c11.524 (4)C8c2—H82c21.000 (8)
C9c1—C10c11.524 (4)C9c2—C8c21.525 (4)
C9c1—H91c11.000 (8)C9c2—C10c21.526 (4)
C9c1—H92c11.000 (9)C9c2—H91c21.000 (8)
C10c1—C9c11.524 (4)C9c2—H92c21.000 (8)
C10c1—C11c11.525 (4)C10c2—C9c21.526 (4)
C10c1—H101c11.000 (8)C10c2—C11c21.526 (4)
C10c1—H102c11.000 (9)C10c2—H101c21.000 (8)
C11c1—C10c11.525 (4)C10c2—H102c21.000 (8)
C11c1—C12c11.526 (4)C11c2—C10c21.526 (4)
C11c1—H111c11.000 (8)C11c2—C12c21.527 (4)
C11c1—H112c11.000 (9)C11c2—H111c21.000 (8)
C12c1—C11c11.526 (4)C11c2—H112c21.000 (8)
C12c1—C13c11.526 (4)C12c2—C11c21.527 (4)
C12c1—H121c11.000 (8)C12c2—C13c21.526 (4)
C12c1—H122c11.000 (9)C12c2—H121c21.000 (8)
C13c1—C12c11.526 (4)C12c2—H122c21.000 (8)
C13c1—C14c11.526 (4)C13c2—C12c21.526 (4)
C13c1—H131c11.000 (8)C13c2—C14c21.526 (4)
C13c1—H132c11.000 (9)C13c2—H131c21.000 (8)
C14c1—C13c11.526 (4)C13c2—H132c21.000 (8)
C14c1—C15c11.525 (4)C14c2—C13c21.526 (4)
C14c1—H141c11.000 (8)C14c2—C15c21.524 (4)
C14c1—H142c11.001 (9)C14c2—H141c21.000 (8)
C15c1—C14c11.525 (4)C14c2—H142c21.000 (8)
C15c1—C16c11.522 (5)C15c2—C14c21.524 (4)
C15c1—H151c11.000 (8)C15c2—C16c21.521 (5)
C15c1—H152c10.999 (9)C15c2—H151c21.000 (8)
C16c1—C15c11.522 (5)C15c2—H152c21.000 (8)
C16c1—H161c11.000 (9)C16c2—C15c21.521 (5)
C16c1—H162c10.999 (8)C16c2—H161c20.999 (9)
C16c1—H163c11.001 (9)C16c2—H162c21.000 (8)
H161a1—C16a11.000 (9)C16c2—H163c21.001 (9)
H162a1—C16a11.000 (9)H161a2—C16a21.000 (8)
H163a1—C16a11.000 (8)H162a2—C16a21.000 (8)
H151a1—C15a11.000 (9)H163a2—C16a21.000 (9)
H152a1—C15a11.000 (9)H151a2—C15a21.000 (8)
H141a1—C14a11.000 (9)H152a2—C15a21.000 (8)
H142a1—C14a11.000 (9)H141a2—C14a21.000 (8)
H131a1—C13a11.000 (9)H142a2—C14a21.000 (8)
H132a1—C13a11.000 (9)H131a2—C13a21.000 (8)
H121a1—C12a11.000 (9)H132a2—C13a21.000 (8)
H122a1—C12a11.000 (9)H121a2—C12a21.000 (8)
H111a1—C11a11.000 (9)H122a2—C12a20.999 (8)
H112a1—C11a10.999 (9)H111a2—C11a21.000 (8)
H101a1—C10a11.000 (9)H112a2—C11a21.000 (8)
H102a1—C10a11.000 (9)H101a2—C10a21.000 (8)
H91a1—C9a11.000 (9)H102a2—C10a21.000 (8)
H92a1—C9a11.000 (9)H91a2—C9a21.000 (8)
H81a1—C8a11.000 (9)H92a2—C9a21.000 (8)
H82a1—C8a11.000 (9)H81a2—C8a21.000 (8)
H71a1—C7a11.000 (9)H82a2—C8a21.000 (8)
H72a1—C7a11.000 (9)H71a2—C7a21.000 (8)
H61a1—C6a11.000 (9)H72a2—C7a21.000 (8)
H62a1—C6a11.000 (9)H61a2—C6a21.000 (8)
H51a1—C5a11.000 (9)H62a2—C6a20.999 (8)
H52a1—C5a11.000 (9)H51a2—C5a21.000 (8)
H41a1—C4a11.000 (9)H52a2—C5a21.000 (8)
H42a1—C4a11.000 (9)H41a2—C4a21.000 (8)
H31a1—C3a11.000 (9)H42a2—C4a21.000 (8)
H32a1—C3a11.000 (9)H31a2—C3a21.000 (8)
H21a1—C2a11.000 (9)H32a2—C3a21.000 (8)
H22a1—C2a11.000 (9)H21a2—C2a21.000 (8)
H111—C111.000 (9)H22a2—C2a21.000 (8)
H121—C111.000 (9)H112—C121.000 (8)
H181b1—C18b11.000 (8)H122—C121.000 (8)
H182b1—C18b11.000 (9)H181b2—C18b21.000 (9)
H183b1—C18b11.000 (8)H182b2—C18b21.000 (9)
H171b1—C17b11.000 (9)H183b2—C18b21.000 (8)
H172b1—C17b11.000 (8)H171b2—C17b21.000 (9)
H161b1—C16b11.000 (8)H172b2—C17b21.000 (9)
H162b1—C16b11.000 (8)H161b2—C16b21.000 (9)
H151b1—C15b11.001 (8)H162b2—C16b21.000 (9)
H152b1—C15b11.001 (8)H151b2—C15b21.000 (9)
H141b1—C14b11.000 (8)H152b2—C15b21.000 (9)
H142b1—C14b11.000 (8)H141b2—C14b21.000 (9)
H131b1—C13b11.000 (8)H142b2—C14b21.000 (9)
H132b1—C13b11.000 (9)H131b2—C13b21.000 (9)
H121b1—C12b11.000 (8)H132b2—C13b21.000 (9)
H122b1—C12b11.000 (8)H121b2—C12b21.000 (9)
H111b1—C11b11.000 (8)H122b2—C12b21.000 (9)
H112b1—C11b11.000 (8)H111b2—C11b21.000 (9)
H101b1—C10b11.000 (10)H112b2—C11b21.000 (9)
H91b1—C9b11.000 (10)H101b2—C10b21.000 (9)
H81b1—C8b10.999 (9)H91b2—C9b21.000 (8)
H82b1—C8b11.000 (8)H81b2—C8b21.000 (9)
H71b1—C7b11.000 (9)H82b2—C8b21.000 (9)
H72b1—C7b11.000 (8)H71b2—C7b21.000 (9)
H61b1—C6b11.000 (8)H72b2—C7b21.000 (9)
H62b1—C6b11.000 (8)H61b2—C6b21.000 (9)
H51b1—C5b10.999 (8)H62b2—C6b21.000 (9)
H52b1—C5b11.000 (8)H51b2—C5b20.999 (9)
H41b1—C4b11.000 (8)H52b2—C5b21.000 (9)
H42b1—C4b11.000 (9)H41b2—C4b21.000 (9)
H31b1—C3b10.999 (8)H42b2—C4b21.000 (9)
H32b1—C3b11.000 (9)H31b2—C3b21.000 (9)
H21b1—C2b11.000 (7)H32b2—C3b21.000 (9)
H22b1—C2b11.000 (8)H21b2—C2b21.000 (7)
H211—C211.001 (9)H22b2—C2b21.000 (9)
H161c1—C16c11.000 (9)H212—C221.000 (9)
H162c1—C16c10.999 (8)H161c2—C16c20.999 (9)
H163c1—C16c11.001 (9)H162c2—C16c21.000 (8)
H151c1—C15c11.000 (8)H163c2—C16c21.001 (9)
H152c1—C15c10.999 (9)H151c2—C15c21.000 (8)
H141c1—C14c11.000 (8)H152c2—C15c21.000 (8)
H142c1—C14c11.001 (9)H141c2—C14c21.000 (8)
H131c1—C13c11.000 (8)H142c2—C14c21.000 (8)
H132c1—C13c11.000 (9)H131c2—C13c21.000 (8)
H121c1—C12c11.000 (8)H132c2—C13c21.000 (8)
H122c1—C12c11.000 (9)H121c2—C12c21.000 (8)
H111c1—C11c11.000 (8)H122c2—C12c21.000 (8)
H112c1—C11c11.000 (9)H111c2—C11c21.000 (8)
H101c1—C10c11.000 (8)H112c2—C11c21.000 (8)
H102c1—C10c11.000 (9)H101c2—C10c21.000 (8)
H91c1—C9c11.000 (8)H102c2—C10c21.000 (8)
H92c1—C9c11.000 (9)H91c2—C9c21.000 (8)
H81c1—C8c11.000 (8)H92c2—C9c21.000 (8)
H82c1—C8c11.000 (9)H81c2—C8c21.000 (8)
H71c1—C7c11.000 (8)H82c2—C8c21.000 (8)
H72c1—C7c11.000 (9)H71c2—C7c21.000 (8)
H61c1—C6c11.000 (8)H72c2—C7c21.000 (8)
H62c1—C6c11.000 (9)H61c2—C6c21.000 (8)
H51c1—C5c11.000 (8)H62c2—C6c21.000 (8)
H52c1—C5c11.000 (8)H51c2—C5c21.000 (8)
H41c1—C4c11.000 (8)H52c2—C5c21.000 (8)
H42c1—C4c11.000 (8)H41c2—C4c21.000 (8)
H31c1—C3c11.000 (9)H42c2—C4c21.000 (8)
H32c1—C3c11.000 (8)H31c2—C3c21.000 (8)
H21c1—C2c11.000 (9)H32c2—C3c21.000 (8)
H22c1—C2c11.000 (8)H21c2—C2c21.000 (9)
H311—C311.000 (9)H22c2—C2c21.000 (8)
H321—C311.000 (9)H312—C321.000 (9)
O1a2—C1a21.328 (5)H322—C321.000 (8)
C1a1—O1a1—C11117 (2)C1a2—O1a2—C12116.2 (3)
O1a1—C1a1—C2a1111 (3)O1a2—C1a2—C2a2110.7 (3)
O1a1—C1a1—O2a1124 (3)O1a2—C1a2—O2a2123.5 (5)
C2a1—C1a1—O2a1124.4 (4)C2a2—C1a2—O2a2124.2 (5)
C1a1—C2a1—C3a1110.7 (2)C1a2—C2a2—C3a2110.6 (3)
C1a1—C2a1—H21a1109.1 (6)C1a2—C2a2—H21a2109.1 (6)
C1a1—C2a1—H22a1109.0 (6)C1a2—C2a2—H22a2109.0 (6)
C3a1—C2a1—H21a1109.4 (8)C3a2—C2a2—H21a2109.4 (7)
C3a1—C2a1—H22a1109.4 (8)C3a2—C2a2—H22a2109.5 (8)
H21a1—C2a1—H22a1109.2 (7)H21a2—C2a2—H22a2109.2 (9)
C2a1—C3a1—C4a1110.9 (2)C2a2—C3a2—C4a2110.3 (3)
C2a1—C3a1—H31a1109.0 (8)C2a2—C3a2—H31a2109.1 (7)
C2a1—C3a1—H32a1109.0 (8)C2a2—C3a2—H32a2109.0 (8)
C4a1—C3a1—H31a1109.3 (6)C4a2—C3a2—H31a2109.5 (6)
C4a1—C3a1—H32a1109.2 (6)C4a2—C3a2—H32a2109.5 (6)
H31a1—C3a1—H32a1109.3 (7)H31a2—C3a2—H32a2109.3 (9)
C3a1—C4a1—C5a1111.3 (2)C3a2—C4a2—C5a2111.5 (3)
C3a1—C4a1—H41a1109.1 (6)C3a2—C4a2—H41a2109.1 (6)
C3a1—C4a1—H42a1108.9 (6)C3a2—C4a2—H42a2108.9 (6)
C5a1—C4a1—H41a1109.3 (8)C5a2—C4a2—H41a2109.2 (8)
C5a1—C4a1—H42a1109.1 (8)C5a2—C4a2—H42a2109.1 (7)
H41a1—C4a1—H42a1109.1 (7)H41a2—C4a2—H42a2109.0 (8)
C4a1—C5a1—C6a1110.6 (2)C4a2—C5a2—C6a2110.1 (3)
C4a1—C5a1—H51a1109.3 (8)C4a2—C5a2—H51a2109.4 (8)
C4a1—C5a1—H52a1109.3 (8)C4a2—C5a2—H52a2109.4 (7)
C6a1—C5a1—H51a1109.2 (6)C6a2—C5a2—H51a2109.4 (6)
C6a1—C5a1—H52a1109.2 (6)C6a2—C5a2—H52a2109.3 (6)
H51a1—C5a1—H52a1109.2 (7)H51a2—C5a2—H52a2109.3 (9)
C5a1—C6a1—C7a1111.4 (2)C5a2—C6a2—C7a2111.7 (3)
C5a1—C6a1—H61a1109.1 (6)C5a2—C6a2—H61a2109.1 (6)
C5a1—C6a1—H62a1109.1 (6)C5a2—C6a2—H62a2109.0 (6)
C7a1—C6a1—H61a1108.9 (8)C7a2—C6a2—H61a2109.0 (8)
C7a1—C6a1—H62a1109.0 (8)C7a2—C6a2—H62a2108.9 (7)
H61a1—C6a1—H62a1109.2 (7)H61a2—C6a2—H62a2109.1 (9)
C6a1—C7a1—C8a1110.7 (2)C6a2—C7a2—C8a2110.2 (3)
C6a1—C7a1—H71a1109.3 (8)C6a2—C7a2—H71a2109.4 (8)
C6a1—C7a1—H72a1109.2 (8)C6a2—C7a2—H72a2109.3 (7)
C8a1—C7a1—H71a1109.3 (6)C8a2—C7a2—H71a2109.4 (6)
C8a1—C7a1—H72a1109.1 (6)C8a2—C7a2—H72a2109.3 (6)
H71a1—C7a1—H72a1109.2 (7)H71a2—C7a2—H72a2109.3 (9)
C7a1—C8a1—C9a1110.1 (2)C7a2—C8a2—C9a2111.0 (3)
C7a1—C8a1—H81a1109.3 (6)C7a2—C8a2—H81a2109.3 (6)
C7a1—C8a1—H82a1109.4 (6)C7a2—C8a2—H82a2109.2 (6)
C9a1—C8a1—H81a1109.2 (8)C9a2—C8a2—H81a2109.2 (8)
C9a1—C8a1—H82a1109.3 (8)C9a2—C8a2—H82a2109.0 (7)
H81a1—C8a1—H82a1109.4 (7)H81a2—C8a2—H82a2109.2 (9)
C8a1—C9a1—C10a1110.44 (19)C8a2—C9a2—C10a2111.0 (3)
C8a1—C9a1—H91a1109.3 (8)C8a2—C9a2—H91a2109.0 (8)
C8a1—C9a1—H92a1109.1 (8)C8a2—C9a2—H92a2109.2 (7)
C10a1—C9a1—H91a1109.3 (6)C10a2—C9a2—H91a2109.1 (6)
C10a1—C9a1—H92a1109.2 (6)C10a2—C9a2—H92a2109.3 (6)
H91a1—C9a1—H92a1109.4 (7)H91a2—C9a2—H92a2109.3 (9)
C9a1—C10a1—C11a1109.96 (19)C9a2—C10a2—C11a2110.3 (3)
C9a1—C10a1—H101a1109.3 (6)C9a2—C10a2—H101a2109.4 (6)
C9a1—C10a1—H102a1109.4 (6)C9a2—C10a2—H102a2109.3 (6)
C11a1—C10a1—H101a1109.4 (8)C11a2—C10a2—H101a2109.4 (8)
C11a1—C10a1—H102a1109.4 (8)C11a2—C10a2—H102a2109.2 (7)
H101a1—C10a1—H102a1109.4 (7)H101a2—C10a2—H102a2109.3 (9)
C10a1—C11a1—C12a1110.43 (19)C10a2—C11a2—C12a2111.2 (3)
C10a1—C11a1—H111a1109.3 (8)C10a2—C11a2—H111a2109.1 (8)
C10a1—C11a1—H112a1109.3 (8)C10a2—C11a2—H112a2109.2 (7)
C12a1—C11a1—H111a1109.2 (6)C12a2—C11a2—H111a2109.0 (6)
C12a1—C11a1—H112a1109.2 (6)C12a2—C11a2—H112a2109.0 (7)
H111a1—C11a1—H112a1109.4 (7)H111a2—C11a2—H112a2109.2 (9)
C11a1—C12a1—C13a1110.02 (19)C11a2—C12a2—C13a2110.2 (3)
C11a1—C12a1—H121a1109.3 (6)C11a2—C12a2—H121a2109.4 (6)
C11a1—C12a1—H122a1109.3 (6)C11a2—C12a2—H122a2109.3 (7)
C13a1—C12a1—H121a1109.3 (8)C13a2—C12a2—H121a2109.3 (8)
C13a1—C12a1—H122a1109.4 (8)C13a2—C12a2—H122a2109.4 (7)
H121a1—C12a1—H122a1109.4 (7)H121a2—C12a2—H122a2109.3 (9)
C12a1—C13a1—C14a1110.30 (19)C12a2—C13a2—C14a2110.9 (3)
C12a1—C13a1—H131a1109.4 (8)C12a2—C13a2—H131a2109.3 (8)
C12a1—C13a1—H132a1109.3 (8)C12a2—C13a2—H132a2109.2 (7)
C14a1—C13a1—H131a1109.3 (6)C14a2—C13a2—H131a2109.2 (6)
C14a1—C13a1—H132a1109.1 (6)C14a2—C13a2—H132a2109.1 (6)
H131a1—C13a1—H132a1109.3 (7)H131a2—C13a2—H132a2109.1 (9)
C13a1—C14a1—C15a1110.06 (19)C13a2—C14a2—C15a2110.4 (3)
C13a1—C14a1—H141a1109.5 (6)C13a2—C14a2—H141a2109.4 (6)
C13a1—C14a1—H142a1109.6 (6)C13a2—C14a2—H142a2109.4 (6)
C15a1—C14a1—H141a1109.1 (8)C15a2—C14a2—H141a2109.2 (8)
C15a1—C14a1—H142a1109.2 (8)C15a2—C14a2—H142a2109.1 (7)
H141a1—C14a1—H142a1109.4 (7)H141a2—C14a2—H142a2109.3 (9)
C14a1—C15a1—C16a1110.1 (2)C14a2—C15a2—C16a2110.2 (3)
C14a1—C15a1—H151a1109.5 (8)C14a2—C15a2—H151a2109.5 (8)
C14a1—C15a1—H152a1109.5 (8)C14a2—C15a2—H152a2109.5 (7)
C16a1—C15a1—H151a1109.1 (6)C16a2—C15a2—H151a2109.3 (6)
C16a1—C15a1—H152a1109.2 (6)C16a2—C15a2—H152a2109.1 (7)
H151a1—C15a1—H152a1109.4 (7)H151a2—C15a2—H152a2109.2 (9)
C15a1—C16a1—H161a1109.5 (6)C15a2—C16a2—H161a2109.5 (7)
C15a1—C16a1—H162a1109.5 (6)C15a2—C16a2—H162a2109.6 (6)
C15a1—C16a1—H163a1109.4 (4)C15a2—C16a2—H163a2109.4 (5)
H161a1—C16a1—H162a1109.5 (7)H161a2—C16a2—H162a2109.5 (9)
H161a1—C16a1—H163a1109.4 (10)H161a2—C16a2—H163a2109.4 (8)
H162a1—C16a1—H163a1109.4 (11)H162a2—C16a2—H163a2109.3 (11)
O1a1—C11—C21105 (3)O1a2—C12—C22110.4 (3)
O1a1—C11—H111110.3 (11)O1a2—C12—H112109.0 (7)
O1a1—C11—H121110.3 (18)O1a2—C12—H122109.3 (7)
C21—C11—H111110.6 (5)C22—C12—H112109.3 (7)
C21—C11—H121110.5 (6)C22—C12—H122109.6 (8)
H111—C11—H121110.4 (7)H112—C12—H122109.2 (7)
C11—C21—O1b1110.2 (2)C12—C22—O1b2108.6 (3)
C11—C21—C31109.6 (3)C12—C22—C32109.6 (3)
C11—C21—H211108.9 (5)C12—C22—H212105.7 (5)
O1b1—C21—C31110.1 (2)O1b2—C22—C32121.4 (3)
O1b1—C21—H211109.0 (6)O1b2—C22—H212105.2 (7)
C31—C21—H211109.0 (5)C32—C22—H212105.2 (5)
C21—O1b1—C1b1117.1 (3)C22—O1b2—C1b2117.8 (3)
O1b1—C1b1—C2b1111.4 (3)O1b2—C1b2—C2b2111.0 (3)
O1b1—C1b1—O2b1124.3 (6)O1b2—C1b2—O2b2124.5 (5)
C2b1—C1b1—O2b1124.2 (6)C2b2—C1b2—O2b2124.4 (5)
C1b1—C2b1—C3b1110.2 (3)C1b2—C2b2—C3b2109.6 (3)
C1b1—C2b1—H21b1109.4 (8)C1b2—C2b2—H21b2109.5 (8)
C1b1—C2b1—H22b1109.4 (6)C1b2—C2b2—H22b2109.5 (5)
C3b1—C2b1—H21b1109.2 (7)C3b2—C2b2—H21b2109.4 (7)
C3b1—C2b1—H22b1109.3 (8)C3b2—C2b2—H22b2109.4 (7)
H21b1—C2b1—H22b1109.2 (9)H21b2—C2b2—H22b2109.5 (9)
C2b1—C3b1—C4b1110.4 (3)C2b2—C3b2—C4b2109.9 (3)
C2b1—C3b1—H31b1109.3 (8)C2b2—C3b2—H31b2109.2 (8)
C2b1—C3b1—H32b1108.9 (7)C2b2—C3b2—H32b2109.2 (7)
C4b1—C3b1—H31b1109.5 (6)C4b2—C3b2—H31b2109.6 (6)
C4b1—C3b1—H32b1109.4 (6)C4b2—C3b2—H32b2109.5 (6)
H31b1—C3b1—H32b1109.3 (8)H31b2—C3b2—H32b2109.4 (7)
C3b1—C4b1—C5b1110.5 (3)C3b2—C4b2—C5b2110.2 (2)
C3b1—C4b1—H41b1109.1 (6)C3b2—C4b2—H41b2109.2 (6)
C3b1—C4b1—H42b1109.2 (6)C3b2—C4b2—H42b2109.1 (6)
C5b1—C4b1—H41b1109.4 (8)C5b2—C4b2—H41b2109.4 (8)
C5b1—C4b1—H42b1109.4 (7)C5b2—C4b2—H42b2109.5 (7)
H41b1—C4b1—H42b1109.2 (8)H41b2—C4b2—H42b2109.4 (7)
C4b1—C5b1—C6b1110.6 (3)C4b2—C5b2—C6b2111.0 (2)
C4b1—C5b1—H51b1109.1 (7)C4b2—C5b2—H51b2108.9 (7)
C4b1—C5b1—H52b1109.1 (8)C4b2—C5b2—H52b2109.1 (8)
C6b1—C5b1—H51b1109.3 (6)C6b2—C5b2—H51b2109.2 (6)
C6b1—C5b1—H52b1109.4 (6)C6b2—C5b2—H52b2109.4 (6)
H51b1—C5b1—H52b1109.3 (8)H51b2—C5b2—H52b2109.3 (7)
C5b1—C6b1—C7b1111.3 (3)C5b2—C6b2—C7b2110.6 (2)
C5b1—C6b1—H61b1108.9 (6)C5b2—C6b2—H61b2109.2 (6)
C5b1—C6b1—H62b1109.0 (6)C5b2—C6b2—H62b2109.1 (6)
C7b1—C6b1—H61b1109.3 (7)C7b2—C6b2—H61b2109.4 (7)
C7b1—C6b1—H62b1109.2 (8)C7b2—C6b2—H62b2109.4 (8)
H61b1—C6b1—H62b1109.1 (8)H61b2—C6b2—H62b2109.2 (7)
C6b1—C7b1—C8b1110.3 (3)C6b2—C7b2—C8b2110.6 (2)
C6b1—C7b1—H71b1109.3 (7)C6b2—C7b2—H71b2109.2 (7)
C6b1—C7b1—H72b1109.4 (8)C6b2—C7b2—H72b2109.4 (8)
C8b1—C7b1—H71b1109.2 (6)C8b2—C7b2—H71b2109.1 (6)
C8b1—C7b1—H72b1109.3 (6)C8b2—C7b2—H72b2109.2 (6)
H71b1—C7b1—H72b1109.3 (8)H71b2—C7b2—H72b2109.2 (7)
C7b1—C8b1—C9b1111.5 (3)C7b2—C8b2—C9b2111.0 (3)
C7b1—C8b1—H81b1109.1 (6)C7b2—C8b2—H81b2109.1 (6)
C7b1—C8b1—H82b1109.2 (6)C7b2—C8b2—H82b2109.2 (6)
C9b1—C8b1—H81b1108.9 (7)C9b2—C8b2—H81b2109.1 (8)
C9b1—C8b1—H82b1108.9 (9)C9b2—C8b2—H82b2109.1 (10)
H81b1—C8b1—H82b1109.2 (8)H81b2—C8b2—H82b2109.4 (7)
C8b1—C9b1—C10b1120.2 (3)C8b2—C9b2—C10b2128.1 (3)
C8b1—C9b1—H91b1119.4 (7)C8b2—C9b2—H91b2116.0 (6)
C10b1—C9b1—H91b1119.4 (7)C10b2—C9b2—H91b2115.9 (7)
C9b1—C10b1—C11b1119.9 (3)C9b2—C10b2—C11b2127.1 (3)
C9b1—C10b1—H101b1119.6 (7)C9b2—C10b2—H101b2116.6 (7)
C11b1—C10b1—H101b1119.5 (7)C11b2—C10b2—H101b2116.4 (7)
C10b1—C11b1—C12b1111.8 (3)C10b2—C11b2—C12b2112.0 (3)
C10b1—C11b1—H111b1108.9 (7)C10b2—C11b2—H111b2108.8 (8)
C10b1—C11b1—H112b1108.9 (9)C10b2—C11b2—H112b2108.9 (9)
C12b1—C11b1—H111b1109.0 (6)C12b2—C11b2—H111b2109.0 (6)
C12b1—C11b1—H112b1109.1 (6)C12b2—C11b2—H112b2109.1 (6)
H111b1—C11b1—H112b1109.1 (8)H111b2—C11b2—H112b2109.1 (7)
C11b1—C12b1—C13b1109.6 (3)C11b2—C12b2—C13b2109.3 (2)
C11b1—C12b1—H121b1109.4 (6)C11b2—C12b2—H121b2109.5 (6)
C11b1—C12b1—H122b1109.3 (6)C11b2—C12b2—H122b2109.3 (6)
C13b1—C12b1—H121b1109.6 (8)C13b2—C12b2—H121b2109.6 (8)
C13b1—C12b1—H122b1109.5 (7)C13b2—C12b2—H122b2109.6 (8)
H121b1—C12b1—H122b1109.4 (8)H121b2—C12b2—H122b2109.4 (7)
C12b1—C13b1—C14b1111.9 (3)C12b2—C13b2—C14b2112.0 (2)
C12b1—C13b1—H131b1109.0 (8)C12b2—C13b2—H131b2109.0 (8)
C12b1—C13b1—H132b1109.0 (7)C12b2—C13b2—H132b2109.0 (8)
C14b1—C13b1—H131b1109.0 (6)C14b2—C13b2—H131b2109.0 (6)
C14b1—C13b1—H132b1108.9 (6)C14b2—C13b2—H132b2108.8 (6)
H131b1—C13b1—H132b1109.1 (8)H131b2—C13b2—H132b2109.1 (7)
C13b1—C14b1—C15b1110.1 (3)C13b2—C14b2—C15b2110.0 (2)
C13b1—C14b1—H141b1109.4 (6)C13b2—C14b2—H141b2109.3 (6)
C13b1—C14b1—H142b1109.3 (6)C13b2—C14b2—H142b2109.3 (6)
C15b1—C14b1—H141b1109.4 (8)C15b2—C14b2—H141b2109.4 (8)
C15b1—C14b1—H142b1109.3 (7)C15b2—C14b2—H142b2109.3 (8)
H141b1—C14b1—H142b1109.4 (8)H141b2—C14b2—H142b2109.5 (7)
C14b1—C15b1—C16b1111.2 (3)C14b2—C15b2—C16b2111.2 (2)
C14b1—C15b1—H151b1109.2 (7)C14b2—C15b2—H151b2109.2 (8)
C14b1—C15b1—H152b1109.2 (8)C14b2—C15b2—H152b2109.2 (8)
C16b1—C15b1—H151b1109.1 (6)C16b2—C15b2—H151b2109.1 (6)
C16b1—C15b1—H152b1109.0 (6)C16b2—C15b2—H152b2109.0 (6)
H151b1—C15b1—H152b1109.1 (8)H151b2—C15b2—H152b2109.1 (7)
C15b1—C16b1—C17b1110.3 (3)C15b2—C16b2—C17b2110.3 (2)
C15b1—C16b1—H161b1109.5 (6)C15b2—C16b2—H161b2109.4 (6)
C15b1—C16b1—H162b1109.5 (6)C15b2—C16b2—H162b2109.6 (6)
C17b1—C16b1—H161b1109.1 (8)C17b2—C16b2—H161b2109.0 (8)
C17b1—C16b1—H162b1109.1 (8)C17b2—C16b2—H162b2109.1 (8)
H161b1—C16b1—H162b1109.3 (7)H161b2—C16b2—H162b2109.4 (7)
C16b1—C17b1—C18b1110.4 (3)C16b2—C17b2—C18b2110.3 (3)
C16b1—C17b1—H171b1109.4 (7)C16b2—C17b2—H171b2109.4 (8)
C16b1—C17b1—H172b1109.6 (8)C16b2—C17b2—H172b2109.5 (8)
C18b1—C17b1—H171b1109.0 (6)C18b2—C17b2—H171b2109.1 (6)
C18b1—C17b1—H172b1109.2 (6)C18b2—C17b2—H172b2109.2 (6)
H171b1—C17b1—H172b1109.3 (7)H171b2—C17b2—H172b2109.3 (7)
C17b1—C18b1—H181b1109.6 (6)C17b2—C18b2—H181b2109.6 (6)
C17b1—C18b1—H182b1109.5 (7)C17b2—C18b2—H182b2109.5 (6)
C17b1—C18b1—H183b1109.4 (5)C17b2—C18b2—H183b2109.4 (4)
H181b1—C18b1—H182b1109.6 (7)H181b2—C18b2—H182b2109.6 (7)
H181b1—C18b1—H183b1109.4 (11)H181b2—C18b2—H183b2109.4 (11)
H182b1—C18b1—H183b1109.4 (10)H182b2—C18b2—H183b2109.4 (11)
C21—C31—O1c1110.8 (3)C22—C32—O1c2110.1 (3)
C21—C31—H311109.2 (5)C22—C32—H312109.4 (5)
C21—C31—H321109.2 (6)C22—C32—H322109.4 (4)
O1c1—C31—H311109.3 (6)O1c2—C32—H312109.4 (6)
O1c1—C31—H321109.3 (5)O1c2—C32—H322109.3 (8)
H311—C31—H321109.1 (8)H312—C32—H322109.2 (10)
C31—O1c1—C1c1116.5 (3)C32—O1c2—C1c2118.2 (3)
O1c1—C1c1—C2c1111.5 (3)O1c2—C1c2—C2c2110.4 (3)
O1c1—C1c1—O2c1124.0 (4)O1c2—C1c2—O2c2124.3 (4)
C2c1—C1c1—O2c1124.3 (4)C2c2—C1c2—O2c2124.8 (4)
C1c1—C2c1—C3c1110.1 (3)C1c2—C2c2—C3c2112.0 (3)
C1c1—C2c1—H21c1109.2 (5)C1c2—C2c2—H21c2108.9 (7)
C1c1—C2c1—H22c1109.2 (6)C1c2—C2c2—H22c2108.7 (6)
C3c1—C2c1—H21c1109.5 (7)C3c2—C2c2—H21c2109.3 (6)
C3c1—C2c1—H22c1109.6 (6)C3c2—C2c2—H22c2109.0 (7)
H21c1—C2c1—H22c1109.3 (9)H21c2—C2c2—H22c2109.0 (9)
C2c1—C3c1—C4c1111.0 (3)C2c2—C3c2—C4c2109.6 (3)
C2c1—C3c1—H31c1109.0 (7)C2c2—C3c2—H31c2109.4 (6)
C2c1—C3c1—H32c1109.0 (6)C2c2—C3c2—H32c2109.4 (7)
C4c1—C3c1—H31c1109.3 (6)C4c2—C3c2—H31c2109.6 (8)
C4c1—C3c1—H32c1109.4 (7)C4c2—C3c2—H32c2109.5 (6)
H31c1—C3c1—H32c1109.1 (8)H31c2—C3c2—H32c2109.3 (9)
C3c1—C4c1—C5c1110.7 (3)C3c2—C4c2—C5c2112.2 (3)
C3c1—C4c1—H41c1109.1 (7)C3c2—C4c2—H41c2108.9 (6)
C3c1—C4c1—H42c1109.2 (6)C3c2—C4c2—H42c2108.8 (8)
C5c1—C4c1—H41c1109.3 (7)C5c2—C4c2—H41c2108.9 (7)
C5c1—C4c1—H42c1109.3 (8)C5c2—C4c2—H42c2108.9 (6)
H41c1—C4c1—H42c1109.2 (9)H41c2—C4c2—H42c2109.0 (8)
C4c1—C5c1—C6c1110.9 (3)C4c2—C5c2—C6c2110.1 (3)
C4c1—C5c1—H51c1109.3 (7)C4c2—C5c2—H51c2109.3 (7)
C4c1—C5c1—H52c1109.1 (8)C4c2—C5c2—H52c2109.3 (6)
C6c1—C5c1—H51c1109.1 (7)C6c2—C5c2—H51c2109.5 (7)
C6c1—C5c1—H52c1109.2 (6)C6c2—C5c2—H52c2109.3 (8)
H51c1—C5c1—H52c1109.2 (8)H51c2—C5c2—H52c2109.4 (9)
C5c1—C6c1—C7c1111.0 (3)C5c2—C6c2—C7c2111.5 (3)
C5c1—C6c1—H61c1109.3 (7)C5c2—C6c2—H61c2109.0 (7)
C5c1—C6c1—H62c1109.1 (6)C5c2—C6c2—H62c2109.2 (8)
C7c1—C6c1—H61c1109.3 (6)C7c2—C6c2—H61c2108.9 (7)
C7c1—C6c1—H62c1109.0 (7)C7c2—C6c2—H62c2109.1 (6)
H61c1—C6c1—H62c1109.2 (8)H61c2—C6c2—H62c2109.1 (9)
C6c1—C7c1—C8c1110.7 (3)C6c2—C7c2—C8c2110.7 (3)
C6c1—C7c1—H71c1109.1 (6)C6c2—C7c2—H71c2109.4 (7)
C6c1—C7c1—H72c1109.3 (7)C6c2—C7c2—H72c2109.2 (6)
C8c1—C7c1—H71c1109.1 (7)C8c2—C7c2—H71c2109.2 (6)
C8c1—C7c1—H72c1109.3 (6)C8c2—C7c2—H72c2109.1 (8)
H71c1—C7c1—H72c1109.2 (8)H71c2—C7c2—H72c2109.3 (9)
C7c1—C8c1—C9c1110.9 (3)C7c2—C8c2—C9c2111.1 (3)
C7c1—C8c1—H81c1109.3 (7)C7c2—C8c2—H81c2109.1 (6)
C7c1—C8c1—H82c1109.2 (6)C7c2—C8c2—H82c2109.2 (8)
C9c1—C8c1—H81c1109.1 (6)C9c2—C8c2—H81c2109.2 (7)
C9c1—C8c1—H82c1109.1 (7)C9c2—C8c2—H82c2109.1 (6)
H81c1—C8c1—H82c1109.2 (8)H81c2—C8c2—H82c2109.1 (9)
C8c1—C9c1—C10c1110.6 (3)C8c2—C9c2—C10c2110.7 (3)
C8c1—C9c1—H91c1109.3 (6)C8c2—C9c2—H91c2109.1 (7)
C8c1—C9c1—H92c1109.2 (7)C8c2—C9c2—H92c2109.3 (6)
C10c1—C9c1—H91c1109.3 (7)C10c2—C9c2—H91c2109.2 (7)
C10c1—C9c1—H92c1109.2 (6)C10c2—C9c2—H92c2109.3 (8)
H91c1—C9c1—H92c1109.3 (8)H91c2—C9c2—H92c2109.2 (9)
C9c1—C10c1—C11c1111.0 (3)C9c2—C10c2—C11c2111.2 (3)
C9c1—C10c1—H101c1109.0 (7)C9c2—C10c2—H101c2109.2 (7)
C9c1—C10c1—H102c1109.2 (6)C9c2—C10c2—H102c2108.9 (8)
C11c1—C10c1—H101c1109.2 (6)C11c2—C10c2—H101c2109.2 (7)
C11c1—C10c1—H102c1109.3 (7)C11c2—C10c2—H102c2109.1 (6)
H101c1—C10c1—H102c1109.2 (8)H101c2—C10c2—H102c2109.1 (9)
C10c1—C11c1—C12c1110.9 (3)C10c2—C11c2—C12c2111.0 (3)
C10c1—C11c1—H111c1109.2 (6)C10c2—C11c2—H111c2109.1 (7)
C10c1—C11c1—H112c1109.0 (7)C10c2—C11c2—H112c2109.2 (6)
C12c1—C11c1—H111c1109.4 (7)C12c2—C11c2—H111c2109.2 (7)
C12c1—C11c1—H112c1109.2 (6)C12c2—C11c2—H112c2109.3 (8)
H111c1—C11c1—H112c1109.2 (8)H111c2—C11c2—H112c2109.2 (9)
C11c1—C12c1—C13c1111.0 (3)C11c2—C12c2—C13c2111.0 (3)
C11c1—C12c1—H121c1109.1 (7)C11c2—C12c2—H121c2109.3 (7)
C11c1—C12c1—H122c1109.2 (6)C11c2—C12c2—H122c2109.1 (8)
C13c1—C12c1—H121c1109.2 (6)C13c2—C12c2—H121c2109.1 (7)
C13c1—C12c1—H122c1109.1 (7)C13c2—C12c2—H122c2109.1 (6)
H121c1—C12c1—H122c1109.2 (8)H121c2—C12c2—H122c2109.2 (9)
C12c1—C13c1—C14c1111.3 (3)C12c2—C13c2—C14c2111.5 (3)
C12c1—C13c1—H131c1109.1 (6)C12c2—C13c2—H131c2109.1 (7)
C12c1—C13c1—H132c1109.1 (7)C12c2—C13c2—H132c2109.1 (6)
C14c1—C13c1—H131c1109.0 (7)C14c2—C13c2—H131c2109.0 (7)
C14c1—C13c1—H132c1109.1 (6)C14c2—C13c2—H132c2109.0 (8)
H131c1—C13c1—H132c1109.1 (8)H131c2—C13c2—H132c2109.1 (9)
C13c1—C14c1—C15c1110.6 (3)C13c2—C14c2—C15c2110.5 (3)
C13c1—C14c1—H141c1109.4 (7)C13c2—C14c2—H141c2109.5 (7)
C13c1—C14c1—H142c1109.4 (6)C13c2—C14c2—H142c2109.5 (8)
C15c1—C14c1—H141c1109.1 (6)C15c2—C14c2—H141c2109.1 (7)
C15c1—C14c1—H142c1109.0 (7)C15c2—C14c2—H142c2109.1 (6)
H141c1—C14c1—H142c1109.3 (8)H141c2—C14c2—H142c2109.2 (9)
C14c1—C15c1—C16c1110.8 (3)C14c2—C15c2—C16c2110.9 (3)
C14c1—C15c1—H151c1109.5 (6)C14c2—C15c2—H151c2109.4 (7)
C14c1—C15c1—H152c1109.5 (7)C14c2—C15c2—H152c2109.4 (6)
C16c1—C15c1—H151c1108.9 (7)C16c2—C15c2—H151c2108.9 (7)
C16c1—C15c1—H152c1108.9 (6)C16c2—C15c2—H152c2108.8 (8)
H151c1—C15c1—H152c1109.2 (8)H151c2—C15c2—H152c2109.3 (9)
C15c1—C16c1—H161c1109.6 (6)C15c2—C16c2—H161c2109.7 (8)
C15c1—C16c1—H162c1109.6 (7)C15c2—C16c2—H162c2109.7 (7)
C15c1—C16c1—H163c1109.4 (6)C15c2—C16c2—H163c2109.4 (7)
H161c1—C16c1—H162c1109.6 (8)H161c2—C16c2—H162c2109.5 (9)
H161c1—C16c1—H163c1109.3 (9)H161c2—C16c2—H163c2109.3 (8)
H162c1—C16c1—H163c1109.3 (7)H162c2—C16c2—H163c2109.3 (8)
(PSP-BPR2-1_2-SC1638-_publ) 1,3-dipalmitoyl-2-stearoylglycerol top
Crystal data top
C53H102O6Z = 8
Mr = 835.39Dx = 1.037 Mg m3
Monoclinic, I2Melting point: 341 K
a = 22.2531 (3) ÅSynchrotron radiation, λ = 0.79948 Å
b = 5.63390 (14) ÅT = 250 K
c = 85.263 (4) ÅParticle morphology: solid fat
β = 90.797 (3)°white
V = 10688.6 (6) Å3cylinder, 4 × 1.5 mm
Data collection top
BM01b ESRF Grenoble
diffractometer
Data collection mode: transmission
Radiation source: synchrotron, BM01b ESRF GrenobleScan method: continuous
Specimen mounting: capillary2θmin = 0.139°, 2θmax = 35.484°, 2θstep = 0.005°
Refinement top
Least-squares matrix: fullProfile function: CW Profile function number 4 with 21 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 371.072 #2(GV) = -0.001 #3(GW) = 0.238 #4(GP) = 0.000 #5(LX) = 0.387 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0006 #9(sfec) = 0.00 #10(S/L) = 0.0035 #11(H/L) = 0.0035 #12(eta) = 0.7975 #13(S400 ) = 2.2E-03 #14(S040 ) = 5.1E+00 #15(S004 ) = 6.7E-05 #16(S220 ) = -9.9E-02 #17(S202 ) = 2.6E-03 #18(S022 ) = -1.4E-02 #19(S301 ) = 1.0E-03 #20(S103 ) = 4.7E-05 #21(S121 ) = -1.4E-02 Peak tails are ignored where the intensity is below 0.0020 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rp = 0.0591005 parameters
Rwp = 0.0701059 restraints
Rexp = 0.022H-atom parameters constrained
R(F2) = 0.09480(Δ/σ)max = 3.59
χ2 = 11.223Background function: GSAS Background function number 1 with 23 terms. Shifted Chebyshev function of 1st kind 1: 496.324 2: -258.403 3: 174.448 4: -168.126 5: 220.955 6: -197.090 7: 134.615 8: -62.1091 9: 63.0538 10: -68.0655 11: 75.4148 12: -60.1968 13: 48.8118 14: -33.4142 15: 34.9126 16: -40.5126 17: 39.5294 18: -30.8583 19: 27.7206 20: -11.7887 21: 11.3234 22: -19.3022 23: 15.0135
7070 data points
Crystal data top
C53H102O6β = 90.797 (3)°
Mr = 835.39V = 10688.6 (6) Å3
Monoclinic, I2Z = 8
a = 22.2531 (3) ÅSynchrotron radiation, λ = 0.79948 Å
b = 5.63390 (14) ÅT = 250 K
c = 85.263 (4) Åcylinder, 4 × 1.5 mm
Data collection top
BM01b ESRF Grenoble
diffractometer
Scan method: continuous
Specimen mounting: capillary2θmin = 0.139°, 2θmax = 35.484°, 2θstep = 0.005°
Data collection mode: transmission
Refinement top
Rp = 0.0597070 data points
Rwp = 0.0701005 parameters
Rexp = 0.0221059 restraints
R(F2) = 0.09480H-atom parameters constrained
χ2 = 11.223(Δ/σ)max = 3.59
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O1a10.4335 (2)1.115 (9)0.72621 (4)0.0253*
C1a10.4142 (2)1.1284 (5)0.71140 (4)0.0253*
C2a10.4305 (2)0.9095 (6)0.70235 (4)0.0253*
O2a10.3846 (4)1.2892 (8)0.70623 (8)0.0253*
C3a10.4119 (2)0.9378 (6)0.68520 (4)0.0253*
C4a10.4264 (2)0.7143 (6)0.67599 (4)0.0253*
C5a10.4070 (2)0.7404 (6)0.65888 (4)0.0253*
C6a10.4218 (2)0.5145 (6)0.64993 (4)0.0253*
C7a10.4039 (2)0.5381 (6)0.63274 (4)0.0253*
C8a10.4190 (2)0.3097 (5)0.62417 (4)0.0253*
C9a10.4012 (2)0.3314 (6)0.60698 (4)0.0253*
C10a10.4157 (2)0.1029 (6)0.59834 (4)0.0253*
C11a10.3971 (2)0.1265 (6)0.58122 (4)0.0253*
C12a10.4122 (2)0.0993 (6)0.57238 (4)0.0253*
C13a10.3944 (2)0.0708 (6)0.55521 (4)0.0253*
C14a10.4075 (2)0.2981 (6)0.54630 (4)0.0253*
C15a10.3898 (2)0.2697 (6)0.52912 (4)0.0253*
C16a10.4029 (2)0.4980 (6)0.52027 (6)0.0253*
C110.3969 (2)1.2346 (5)0.73808 (4)0.0253*
C210.37220 (14)1.0529 (6)0.74916 (4)0.0253*
O1b10.32495 (19)1.1602 (6)0.75881 (7)0.0253*
C1b10.28040 (16)1.0188 (5)0.76334 (6)0.0253*
C2b10.23408 (17)1.1555 (6)0.77222 (4)0.0253*
O2b10.2779 (4)0.8088 (6)0.76088 (16)0.0253*
C3b10.2530 (2)1.1766 (6)0.78936 (4)0.0253*
C4b10.2380 (2)0.9502 (6)0.79819 (4)0.0253*
C5b10.2550 (2)0.9786 (6)0.81542 (4)0.0253*
C6b10.2412 (2)0.7523 (6)0.82438 (4)0.0253*
C7b10.2585 (2)0.7781 (6)0.84162 (4)0.0253*
C8b10.2457 (2)0.5473 (6)0.85022 (4)0.0253*
C9b10.2623 (2)0.5685 (6)0.86752 (4)0.0253*
C10b10.2473 (2)0.3381 (6)0.87586 (4)0.0253*
C11b10.2630 (2)0.3596 (6)0.89320 (4)0.0253*
C12b10.2492 (2)0.1289 (6)0.90169 (4)0.0253*
C13b10.2662 (2)0.1527 (6)0.91896 (4)0.0253*
C14b10.2514 (2)0.0723 (6)0.92798 (4)0.0253*
C15b10.2676 (2)0.0368 (6)0.94521 (4)0.0253*
C16b10.2544 (2)0.2586 (6)0.95475 (4)0.0253*
C17b10.2718 (2)0.2177 (6)0.97187 (4)0.0253*
C18b10.2598 (2)0.4389 (6)0.98158 (5)0.0253*
C310.42340 (17)0.9383 (6)0.75795 (5)0.0253*
O1c10.4016 (2)0.7441 (7)0.76792 (4)0.0253*
C1c10.42777 (18)0.7257 (7)0.78198 (4)0.0253*
C2c10.39808 (19)0.5400 (6)0.79184 (4)0.0253*
O2c10.4697 (3)0.8441 (10)0.78623 (9)0.0253*
C3c10.42876 (19)0.5261 (6)0.80787 (4)0.0253*
C4c10.39958 (19)0.3348 (6)0.81779 (4)0.0253*
C5c10.43046 (19)0.3194 (6)0.83380 (4)0.0253*
C6c10.40278 (19)0.1210 (6)0.84342 (4)0.0253*
C7c10.43388 (19)0.1020 (6)0.85936 (4)0.0253*
C8c10.40401 (19)0.0899 (6)0.86905 (4)0.0253*
C9c10.43488 (19)0.1071 (6)0.88500 (4)0.0253*
C10c10.40565 (19)0.3009 (6)0.89467 (4)0.0253*
C11c10.43775 (19)0.3241 (6)0.91045 (4)0.0253*
C12c10.40868 (19)0.5172 (6)0.92026 (4)0.0253*
C13c10.43992 (19)0.5332 (6)0.93621 (4)0.0253*
C14c10.40849 (19)0.7121 (6)0.94667 (4)0.0253*
C15c10.4390 (2)0.7216 (6)0.96277 (4)0.0253*
C16c10.4130 (2)0.9209 (6)0.97264 (5)0.0253*
H161a10.4467 (3)0.5365 (13)0.52120 (17)0.0507*
H162a10.3790 (5)0.6306 (11)0.52484 (14)0.0507*
H163a10.3915 (5)0.4771 (12)0.50896 (8)0.0507*
H151a10.4134 (5)0.1366 (11)0.52445 (13)0.0507*
H152a10.3459 (3)0.2325 (13)0.52826 (16)0.0507*
H141a10.3841 (5)0.4313 (11)0.55096 (13)0.0507*
H142a10.4515 (3)0.3344 (13)0.54716 (16)0.0507*
H131a10.4181 (5)0.0621 (11)0.55057 (13)0.0507*
H132a10.3506 (3)0.0333 (13)0.55436 (16)0.0507*
H121a10.3897 (5)0.2354 (11)0.57700 (13)0.0507*
H122a10.4563 (3)0.1304 (13)0.57327 (16)0.0507*
H111a10.4189 (5)0.2631 (11)0.57646 (13)0.0507*
H112a10.3528 (3)0.1556 (13)0.58048 (16)0.0507*
H101a10.3932 (5)0.0319 (11)0.60314 (13)0.0507*
H102a10.4598 (3)0.0713 (13)0.59910 (16)0.0507*
H91a10.4240 (5)0.4653 (11)0.60220 (13)0.0507*
H92a10.3571 (3)0.3641 (13)0.60613 (16)0.0507*
H81a10.3965 (4)0.1753 (10)0.62898 (11)0.0507*
H82a10.4632 (3)0.2787 (12)0.62508 (12)0.0507*
H71a10.4267 (5)0.6719 (11)0.62795 (13)0.0507*
H72a10.3598 (3)0.5699 (13)0.63179 (16)0.0507*
H61a10.3993 (5)0.3785 (11)0.65456 (13)0.0507*
H62a10.4659 (3)0.4823 (13)0.65075 (16)0.0507*
H51a10.4287 (5)0.8772 (11)0.65411 (13)0.0507*
H52a10.3627 (3)0.7701 (13)0.65823 (16)0.0507*
H41a10.4048 (5)0.5766 (11)0.68069 (13)0.0507*
H42a10.4707 (3)0.6846 (13)0.67657 (16)0.0507*
H31a10.3677 (3)0.9693 (13)0.68450 (16)0.0507*
H32a10.4341 (5)1.0744 (11)0.68058 (13)0.0507*
H21a10.4749 (3)0.8837 (13)0.70311 (16)0.0507*
H22a10.4094 (5)0.7694 (11)0.70691 (13)0.0507*
H1110.4225 (5)1.3502 (11)0.74405 (13)0.0507*
H1210.3632 (4)1.3220 (12)0.73278 (13)0.0507*
H181b10.2160 (3)0.4793 (13)0.98098 (17)0.0507*
H182b10.2838 (5)0.5749 (11)0.97746 (15)0.0507*
H183b10.2715 (5)0.4087 (12)0.99276 (8)0.0507*
H171b10.2476 (5)0.0830 (11)0.97608 (14)0.0507*
H172b10.3155 (3)0.1770 (13)0.97266 (16)0.0507*
H161b10.2779 (5)0.3952 (11)0.95053 (14)0.0507*
H162b10.2104 (3)0.2950 (13)0.95396 (16)0.0507*
H151b10.2437 (5)0.0986 (11)0.94943 (14)0.0507*
H152b10.3114 (3)0.0014 (13)0.94618 (15)0.0507*
H141b10.2075 (3)0.1073 (13)0.92691 (16)0.0507*
H142b10.2750 (5)0.2076 (11)0.92367 (14)0.0507*
H131b10.3103 (3)0.1841 (13)0.91991 (16)0.0507*
H132b10.2436 (5)0.2891 (11)0.92354 (13)0.0507*
H121b10.2053 (3)0.0940 (13)0.90066 (16)0.0507*
H122b10.2729 (5)0.0032 (11)0.89695 (13)0.0507*
H111b10.3067 (3)0.3970 (13)0.89441 (16)0.0507*
H112b10.2387 (5)0.4909 (11)0.89784 (13)0.0507*
H101b10.2034 (3)0.3041 (13)0.87457 (16)0.0507*
H102b10.2710 (5)0.2060 (11)0.87117 (13)0.0507*
H91b10.2391 (5)0.7015 (11)0.87229 (13)0.0507*
H92b10.3063 (3)0.6010 (13)0.86866 (16)0.0507*
H81b10.2698 (5)0.4163 (11)0.84552 (13)0.0507*
H82b10.2020 (3)0.5087 (13)0.84919 (16)0.0507*
H71b10.2347 (5)0.9097 (11)0.84637 (13)0.0507*
H72b10.3023 (3)0.8156 (13)0.84256 (16)0.0507*
H61b10.2642 (5)0.6177 (11)0.81973 (13)0.0507*
H62b10.1971 (3)0.7187 (13)0.82347 (16)0.0507*
H51b10.2316 (5)1.1127 (11)0.81998 (13)0.0507*
H52b10.2989 (3)1.0141 (13)0.81638 (16)0.0507*
H41b10.1939 (3)0.9176 (13)0.79719 (16)0.0507*
H42b10.2609 (5)0.8145 (11)0.79365 (13)0.0507*
H31b10.2973 (3)1.2045 (13)0.79003 (16)0.0507*
H32b10.2316 (5)1.3137 (11)0.79421 (13)0.0507*
H21b10.1945 (3)1.0714 (12)0.77144 (16)0.0507*
H22b10.2300 (6)1.3180 (10)0.76759 (13)0.0507*
H2110.3527 (5)0.9261 (11)0.74262 (12)0.0507*
H161c10.3700 (3)0.8856 (13)0.97493 (17)0.0507*
H162c10.4158 (7)1.0747 (10)0.96684 (13)0.0507*
H163c10.4362 (5)0.9334 (13)0.98275 (10)0.0507*
H151c10.4330 (6)0.5672 (10)0.96830 (12)0.0507*
H152c10.4831 (3)0.7502 (13)0.96151 (16)0.0507*
H141c10.4101 (6)0.8724 (10)0.94165 (13)0.0507*
H142c10.3656 (3)0.6638 (13)0.94793 (16)0.0507*
H131c10.4394 (6)0.3738 (10)0.94135 (13)0.0507*
H132c10.4825 (3)0.5838 (13)0.93472 (15)0.0507*
H121c10.4122 (6)0.6729 (10)0.91471 (12)0.0507*
H122c10.3653 (3)0.4786 (13)0.92170 (16)0.0507*
H111c10.4355 (6)0.1691 (10)0.91611 (12)0.0507*
H112c10.4808 (3)0.3660 (13)0.90871 (16)0.0507*
H101c10.4078 (6)0.4551 (10)0.88891 (11)0.0507*
H102c10.3626 (3)0.2584 (13)0.8965 (3)0.0507*
H91c10.4311 (6)0.0483 (10)0.89055 (12)0.0507*
H92c10.4783 (3)0.1453 (13)0.88359 (16)0.0507*
H81c10.4071 (6)0.2456 (10)0.86351 (12)0.0507*
H82c10.3608 (3)0.0489 (13)0.87051 (16)0.0507*
H71c10.4311 (6)0.2571 (10)0.86499 (12)0.0507*
H72c10.4771 (3)0.0597 (13)0.85789 (16)0.0507*
H61c10.4073 (6)0.0331 (10)0.83776 (12)0.0507*
H62c10.3592 (3)0.1555 (13)0.84495 (16)0.0507*
H51c10.4254 (6)0.4737 (10)0.83943 (12)0.0507*
H52c10.4742 (3)0.2865 (13)0.83241 (16)0.0507*
H41c10.4028 (6)0.1785 (10)0.81232 (12)0.0507*
H42c10.3562 (3)0.3747 (13)0.81924 (16)0.0507*
H31c10.4721 (3)0.4863 (13)0.80649 (16)0.0507*
H32c10.4253 (6)0.6826 (10)0.81330 (12)0.0507*
H21c10.3547 (3)0.5812 (13)0.79313 (16)0.0507*
H22c10.4013 (6)0.3830 (10)0.78646 (12)0.0507*
H3110.4438 (5)1.0602 (11)0.76469 (12)0.0507*
H3210.4528 (4)0.8739 (12)0.75028 (11)0.0507*
O1a20.4386 (2)0.6260 (8)0.27295 (4)0.0253*
C1a20.4187 (2)0.6360 (5)0.28756 (4)0.0253*
C2a20.4361 (2)0.4182 (6)0.29668 (4)0.0253*
O2a20.3908 (4)0.7995 (8)0.29276 (8)0.0253*
C3a20.4105 (2)0.4313 (6)0.31312 (4)0.0253*
C4a20.4353 (2)0.2307 (6)0.32326 (4)0.0253*
C5a20.4107 (2)0.2451 (6)0.33981 (4)0.0253*
C6a20.4341 (2)0.0377 (6)0.34959 (4)0.0253*
C7a20.4124 (2)0.0549 (6)0.36638 (4)0.0253*
C8a20.4345 (2)0.1579 (6)0.37575 (4)0.0253*
C9a20.4136 (2)0.1402 (6)0.39258 (4)0.0253*
C10a20.4364 (2)0.3516 (6)0.40204 (4)0.0253*
C11a20.4139 (2)0.3360 (6)0.41877 (4)0.0253*
C12a20.4368 (2)0.5455 (6)0.42836 (4)0.0253*
C13a20.4147 (2)0.5266 (6)0.44511 (4)0.0253*
C14a20.4375 (2)0.7355 (6)0.45478 (4)0.0253*
C15a20.4161 (2)0.7150 (6)0.47158 (4)0.0253*
C16a20.4381 (2)0.9268 (6)0.48111 (5)0.0253*
C120.40401 (19)0.7599 (6)0.26109 (4)0.0253*
C220.37153 (15)0.5900 (5)0.25038 (4)0.0253*
O1b20.3274 (2)0.7201 (6)0.24064 (7)0.0253*
C1b20.28335 (17)0.5935 (5)0.23401 (6)0.0253*
C2b20.23649 (17)0.7521 (6)0.22682 (4)0.0253*
O2b20.2815 (5)0.3805 (6)0.23359 (18)0.0253*
C3b20.2449 (2)0.7637 (5)0.20918 (4)0.0253*
C4b20.2360 (2)0.5200 (5)0.20184 (4)0.0253*
C5b20.2454 (2)0.5369 (5)0.18424 (4)0.0253*
C6b20.2366 (2)0.2967 (5)0.17640 (4)0.0253*
C7b20.2465 (2)0.3192 (5)0.15884 (4)0.0253*
C8b20.2378 (2)0.0803 (5)0.15079 (4)0.0253*
C9b20.2471 (2)0.1052 (5)0.13323 (4)0.0253*
C10b20.2382 (2)0.1332 (5)0.12521 (4)0.0253*
C11b20.2470 (2)0.1075 (5)0.10764 (4)0.0253*
C12b20.2382 (2)0.3465 (5)0.09965 (4)0.0253*
C13b20.2475 (2)0.3222 (5)0.08209 (4)0.0253*
C14b20.2382 (2)0.5593 (5)0.07391 (4)0.0253*
C15b20.2474 (2)0.5296 (5)0.05638 (4)0.0253*
C16b20.2386 (2)0.7657 (6)0.04801 (4)0.0253*
C17b20.2479 (2)0.7369 (6)0.03047 (4)0.0253*
C18b20.2395 (2)0.9741 (6)0.02217 (6)0.0253*
C320.41709 (16)0.4413 (6)0.24205 (5)0.0253*
O1c20.38756 (18)0.2693 (8)0.23151 (5)0.0253*
C1c20.42159 (13)0.1778 (9)0.22033 (4)0.0253*
C2c20.38455 (16)0.1008 (7)0.20638 (4)0.0253*
O2c20.47540 (17)0.1691 (13)0.22107 (10)0.0253*
C3c20.42349 (17)0.0329 (7)0.19482 (4)0.0253*
C4c20.38731 (17)0.0974 (7)0.18017 (4)0.0253*
C5c20.42642 (17)0.2339 (7)0.16879 (4)0.0253*
C6c20.38980 (17)0.3087 (7)0.15442 (4)0.0253*
C7c20.42874 (17)0.4477 (7)0.14314 (4)0.0253*
C8c20.39252 (17)0.5121 (6)0.12851 (4)0.0253*
C9c20.43107 (17)0.6505 (6)0.11714 (4)0.0253*
C10c20.39417 (17)0.7135 (6)0.10260 (4)0.0253*
C11c20.43197 (17)0.8550 (6)0.09119 (4)0.0253*
C12c20.39497 (17)0.9180 (7)0.07664 (4)0.0253*
C13c20.43269 (17)1.0581 (7)0.06513 (4)0.0253*
C14c20.39623 (17)1.1139 (7)0.05035 (4)0.0253*
C15c20.43423 (17)1.2519 (7)0.03878 (4)0.0253*
C16c20.3970 (2)1.3187 (7)0.02434 (5)0.0253*
H161a20.4226 (6)1.0770 (10)0.47627 (14)0.0507*
H162a20.4830 (3)0.9292 (13)0.48124 (18)0.0507*
H163a20.4233 (5)0.9134 (12)0.49210 (9)0.0507*
H151a20.3712 (3)0.7102 (13)0.47162 (16)0.0507*
H152a20.4323 (6)0.5656 (10)0.47637 (13)0.0507*
H141a20.4824 (3)0.7364 (13)0.45476 (16)0.0507*
H142a20.4221 (6)0.8865 (10)0.45008 (13)0.0507*
H131a20.3698 (3)0.5272 (13)0.44503 (16)0.0507*
H132a20.4296 (6)0.3754 (10)0.44992 (13)0.0507*
H121a20.4817 (3)0.5453 (13)0.42840 (16)0.0507*
H122a20.4217 (6)0.6962 (10)0.42353 (13)0.0507*
H111a20.3690 (3)0.3374 (13)0.41862 (16)0.0507*
H112a20.4285 (6)0.1852 (10)0.42368 (13)0.0507*
H101a20.4813 (3)0.3512 (13)0.40215 (16)0.0507*
H102a20.4215 (6)0.5022 (10)0.39715 (13)0.0507*
H91a20.3687 (3)0.1383 (13)0.39263 (16)0.0507*
H92a20.4292 (6)0.0101 (10)0.39737 (13)0.0507*
H81a20.4794 (3)0.1628 (13)0.37565 (16)0.0507*
H82a20.4181 (5)0.3061 (10)0.37090 (13)0.0507*
H71a20.3675 (3)0.0575 (13)0.36640 (16)0.0507*
H72a20.4282 (6)0.2035 (10)0.37131 (13)0.0507*
H61a20.4791 (3)0.0396 (13)0.34965 (16)0.0507*
H62a20.4196 (6)0.1147 (10)0.34491 (13)0.0507*
H51a20.3658 (3)0.2394 (13)0.33933 (16)0.0507*
H52a20.4237 (6)0.3979 (10)0.34479 (13)0.0507*
H41a20.4802 (3)0.2416 (13)0.32374 (16)0.0507*
H42a20.4234 (6)0.0755 (10)0.31848 (13)0.0507*
H31a20.4216 (6)0.5868 (10)0.31798 (13)0.0507*
H32a20.3658 (3)0.4180 (13)0.31242 (16)0.0507*
H21a20.4199 (6)0.2744 (10)0.29119 (13)0.0507*
H22a20.4809 (3)0.4079 (13)0.29735 (16)0.0507*
H1120.3744 (4)0.8646 (11)0.26644 (13)0.0507*
H1220.4320 (4)0.8603 (12)0.25484 (12)0.0507*
H181b20.2693 (4)1.0916 (11)0.02634 (15)0.0507*
H182b20.1979 (4)1.0345 (12)0.02399 (17)0.0507*
H183b20.2455 (5)0.9528 (13)0.01066 (8)0.0507*
H171b20.2894 (4)0.6767 (12)0.02858 (15)0.0507*
H172b20.2179 (4)0.6204 (11)0.02618 (14)0.0507*
H161b20.1968 (3)0.8243 (12)0.04986 (15)0.0507*
H162b20.2681 (4)0.8836 (11)0.05227 (14)0.0507*
H151b20.2891 (3)0.4708 (12)0.05452 (15)0.0507*
H152b20.2178 (4)0.4115 (11)0.05215 (14)0.0507*
H141b20.2676 (4)0.6775 (11)0.07820 (14)0.0507*
H142b20.1963 (3)0.6162 (12)0.07578 (15)0.0507*
H131b20.2181 (4)0.2044 (11)0.07771 (14)0.0507*
H132b20.2894 (3)0.2657 (12)0.08019 (15)0.0507*
H121b20.2677 (4)0.4632 (11)0.10406 (14)0.0507*
H122b20.1964 (3)0.4041 (12)0.10156 (15)0.0507*
H111b20.2172 (4)0.0089 (11)0.10330 (14)0.0507*
H112b20.2886 (3)0.0485 (12)0.10566 (15)0.0507*
H101b20.2681 (4)0.2491 (11)0.12952 (14)0.0507*
H102b20.1966 (3)0.1920 (12)0.12722 (15)0.0507*
H91b20.2888 (3)0.1628 (12)0.13129 (15)0.0507*
H92b20.2175 (4)0.2218 (11)0.12882 (14)0.0507*
H81b20.1962 (3)0.0214 (12)0.15271 (15)0.0507*
H82b20.2676 (4)0.0360 (11)0.15513 (14)0.0507*
H71b20.2882 (3)0.3772 (12)0.15698 (15)0.0507*
H72b20.2171 (4)0.4362 (11)0.15434 (13)0.0507*
H61b20.1948 (3)0.2394 (12)0.17831 (15)0.0507*
H62b20.2662 (4)0.1812 (11)0.18093 (14)0.0507*
H51b20.2871 (4)0.5943 (12)0.18226 (15)0.0507*
H52b20.2159 (4)0.6526 (11)0.17966 (13)0.0507*
H41b20.2656 (4)0.4061 (11)0.20652 (13)0.0507*
H42b20.1942 (4)0.4632 (12)0.20392 (15)0.0507*
H31b20.2148 (4)0.8764 (11)0.20456 (13)0.0507*
H32b20.2864 (4)0.8220 (12)0.20694 (15)0.0507*
H21b20.2403 (6)0.9149 (10)0.23139 (13)0.0507*
H22b20.1957 (3)0.6864 (12)0.22906 (15)0.0507*
H2120.3482 (5)0.4798 (11)0.25720 (12)0.0507*
H161c20.3625 (4)1.4206 (12)0.02754 (15)0.0507*
H162c20.3814 (6)1.1718 (10)0.01911 (13)0.0507*
H163c20.4226 (5)1.4091 (11)0.01685 (11)0.0507*
H151c20.4496 (6)1.4000 (10)0.04391 (13)0.0507*
H152c20.4690 (4)1.1521 (12)0.03550 (15)0.0507*
H141c20.3826 (6)0.9623 (10)0.04535 (13)0.0507*
H142c20.3604 (4)1.2109 (12)0.05318 (15)0.0507*
H131c20.4456 (6)1.2102 (10)0.07019 (13)0.0507*
H132c20.4689 (4)0.9632 (12)0.06232 (15)0.0507*
H121c20.3803 (6)0.7693 (10)0.07147 (13)0.0507*
H122c20.3599 (4)1.0169 (12)0.07982 (15)0.0507*
H111c20.4459 (6)1.0047 (10)0.09640 (13)0.0507*
H112c20.4676 (4)0.7583 (12)0.08814 (15)0.0507*
H101c20.3802 (6)0.5640 (10)0.09740 (13)0.0507*
H102c20.3586 (4)0.8099 (12)0.10572 (15)0.0507*
H91c20.4458 (6)0.7992 (10)0.12231 (13)0.0507*
H92c20.4661 (4)0.5510 (12)0.11405 (15)0.0507*
H81c20.3780 (6)0.3635 (10)0.12329 (13)0.0507*
H82c20.3573 (4)0.6115 (12)0.13154 (15)0.0507*
H71c20.4431 (6)0.5967 (10)0.14834 (13)0.0507*
H72c20.4641 (4)0.3489 (12)0.14013 (15)0.0507*
H61c20.3738 (5)0.1640 (10)0.14899 (13)0.0507*
H62c20.3555 (4)0.4105 (12)0.15776 (15)0.0507*
H51c20.4432 (5)0.3778 (10)0.17412 (13)0.0507*
H52c20.4602 (4)0.1294 (12)0.16541 (14)0.0507*
H41c20.3726 (6)0.0513 (10)0.17497 (13)0.0507*
H42c20.3521 (4)0.1972 (12)0.18314 (15)0.0507*
H31c20.4581 (4)0.0695 (12)0.19181 (15)0.0507*
H32c20.4390 (6)0.1813 (10)0.19987 (13)0.0507*
H21c20.3513 (4)0.0050 (11)0.20996 (14)0.0507*
H22c20.3670 (5)0.2438 (11)0.20109 (13)0.0507*
H3120.4420 (5)0.3528 (12)0.24998 (11)0.0507*
H3220.4438 (5)0.5468 (11)0.23580 (13)0.0507*
Geometric parameters (Å, º) top
O1a1—C1a11.330 (5)O1a2—C1a21.329 (4)
O1a1—C111.47 (2)O1a2—C121.471 (4)
C1a1—O1a11.330 (5)C1a2—O1a21.329 (4)
C1a1—C2a11.502 (3)C1a2—C2a21.500 (4)
C1a1—O2a11.201 (5)C1a2—O2a21.200 (5)
C2a1—C1a11.502 (3)C2a2—C1a21.500 (4)
C2a1—C3a11.522 (4)C2a2—C3a21.522 (4)
C2a1—H21a11.000 (7)C2a2—H21a21.000 (7)
C2a1—H22a11.000 (7)C2a2—H22a21.000 (7)
O2a1—C1a11.201 (5)O2a2—C1a21.200 (5)
C3a1—C2a11.522 (4)C3a2—C2a21.522 (4)
C3a1—C4a11.521 (4)C3a2—C4a21.522 (4)
C3a1—H31a10.999 (7)C3a2—H31a20.999 (7)
C3a1—H32a10.999 (7)C3a2—H32a20.999 (7)
C4a1—C3a11.521 (4)C4a2—C3a21.522 (4)
C4a1—C5a11.523 (4)C4a2—C5a21.523 (4)
C4a1—H41a11.000 (7)C4a2—H41a21.000 (7)
C4a1—H42a11.000 (7)C4a2—H42a20.999 (7)
C5a1—C4a11.523 (4)C5a2—C4a21.523 (4)
C5a1—C6a11.522 (4)C5a2—C6a21.523 (4)
C5a1—H51a11.000 (7)C5a2—H51a21.000 (7)
C5a1—H52a11.000 (7)C5a2—H52a21.001 (7)
C6a1—C5a11.522 (4)C6a2—C5a21.523 (4)
C6a1—C7a11.519 (4)C6a2—C7a21.520 (4)
C6a1—H61a10.999 (7)C6a2—H61a21.000 (7)
C6a1—H62a11.000 (7)C6a2—H62a20.999 (7)
C7a1—C6a11.519 (4)C7a2—C6a21.520 (4)
C7a1—C8a11.519 (3)C7a2—C8a21.519 (4)
C7a1—H71a10.999 (7)C7a2—H71a20.999 (7)
C7a1—H72a11.000 (7)C7a2—H72a20.999 (7)
C8a1—C7a11.519 (3)C8a2—C7a21.519 (4)
C8a1—C9a11.518 (4)C8a2—C9a21.519 (4)
C8a1—H81a10.999 (7)C8a2—H81a21.000 (7)
C8a1—H82a11.000 (7)C8a2—H82a20.999 (7)
C9a1—C8a11.518 (4)C9a2—C8a21.519 (4)
C9a1—C10a11.520 (4)C9a2—C10a21.522 (4)
C9a1—H91a11.000 (7)C9a2—H91a20.999 (7)
C9a1—H92a10.999 (7)C9a2—H92a21.000 (7)
C10a1—C9a11.520 (4)C10a2—C9a21.522 (4)
C10a1—C11a11.518 (4)C10a2—C11a21.520 (4)
C10a1—H101a11.000 (7)C10a2—H101a21.000 (7)
C10a1—H102a11.000 (7)C10a2—H102a21.000 (7)
C11a1—C10a11.518 (4)C11a2—C10a21.520 (4)
C11a1—C12a11.519 (4)C11a2—C12a21.520 (4)
C11a1—H111a10.999 (7)C11a2—H111a21.000 (7)
C11a1—H112a11.000 (7)C11a2—H112a20.999 (7)
C12a1—C11a11.519 (4)C12a2—C11a21.520 (4)
C12a1—C13a11.519 (4)C12a2—C13a21.521 (4)
C12a1—H121a10.999 (7)C12a2—H121a20.999 (7)
C12a1—H122a11.000 (7)C12a2—H122a21.000 (7)
C13a1—C12a11.519 (4)C13a2—C12a21.521 (4)
C13a1—C14a11.519 (4)C13a2—C14a21.520 (4)
C13a1—H131a11.000 (7)C13a2—H131a20.999 (7)
C13a1—H132a11.000 (7)C13a2—H132a21.000 (7)
C14a1—C13a11.519 (4)C14a2—C13a21.520 (4)
C14a1—C15a11.521 (4)C14a2—C15a21.520 (4)
C14a1—H141a10.999 (7)C14a2—H141a21.000 (7)
C14a1—H142a11.000 (7)C14a2—H142a21.000 (7)
C15a1—C14a11.521 (4)C15a2—C14a21.520 (4)
C15a1—C16a11.521 (4)C15a2—C16a21.521 (4)
C15a1—H151a11.001 (7)C15a2—H151a21.000 (7)
C15a1—H152a11.000 (7)C15a2—H152a21.001 (7)
C16a1—C15a11.521 (4)C16a2—C15a21.521 (4)
C16a1—H161a11.000 (7)C16a2—H161a21.001 (7)
C16a1—H162a11.000 (7)C16a2—H162a21.000 (7)
C16a1—H163a11.000 (7)C16a2—H163a21.000 (7)
C11—O1a11.47 (2)C12—O1a21.471 (4)
C11—C211.502 (4)C12—C221.501 (4)
C11—H1111.000 (7)C12—H1121.000 (7)
C11—H1211.000 (7)C12—H1221.000 (7)
C21—C111.502 (4)C22—C121.501 (4)
C21—O1b11.474 (4)C22—O1b21.473 (4)
C21—C311.501 (4)C22—C321.501 (4)
C21—H2111.001 (7)C22—H2121.001 (7)
O1b1—C211.474 (4)O1b2—C221.473 (4)
O1b1—C1b11.333 (4)O1b2—C1b21.332 (4)
C1b1—O1b11.333 (4)C1b2—O1b21.332 (4)
C1b1—C2b11.500 (4)C1b2—C2b21.498 (4)
C1b1—O2b11.203 (4)C1b2—O2b21.201 (3)
C2b1—C1b11.500 (4)C2b2—C1b21.498 (4)
C2b1—C3b11.520 (4)C2b2—C3b21.520 (4)
C2b1—H21b11.001 (7)C2b2—H21b21.000 (6)
C2b1—H22b11.000 (6)C2b2—H22b21.001 (7)
O2b1—C1b11.203 (4)O2b2—C1b21.201 (3)
C3b1—C2b11.520 (4)C3b2—C2b21.520 (4)
C3b1—C4b11.521 (4)C3b2—C4b21.521 (3)
C3b1—H31b11.000 (7)C3b2—H31b21.000 (7)
C3b1—H32b11.000 (7)C3b2—H32b21.000 (7)
C4b1—C3b11.521 (4)C4b2—C3b21.521 (3)
C4b1—C5b11.521 (4)C4b2—C5b21.521 (4)
C4b1—H41b11.000 (7)C4b2—H41b20.999 (7)
C4b1—H42b11.000 (7)C4b2—H42b21.000 (7)
C5b1—C4b11.521 (4)C5b2—C4b21.521 (4)
C5b1—C6b11.520 (4)C5b2—C6b21.521 (3)
C5b1—H51b10.999 (7)C5b2—H51b20.999 (7)
C5b1—H52b10.999 (7)C5b2—H52b21.000 (7)
C6b1—C5b11.520 (4)C6b2—C5b21.521 (3)
C6b1—C7b11.522 (4)C6b2—C7b21.522 (4)
C6b1—H61b11.000 (7)C6b2—H61b21.000 (7)
C6b1—H62b11.000 (7)C6b2—H62b20.999 (7)
C7b1—C6b11.522 (4)C7b2—C6b21.522 (4)
C7b1—C8b11.522 (4)C7b2—C8b21.522 (3)
C7b1—H71b11.000 (7)C7b2—H71b21.000 (7)
C7b1—H72b10.999 (7)C7b2—H72b21.001 (7)
C8b1—C7b11.522 (4)C8b2—C7b21.522 (3)
C8b1—C9b11.519 (4)C8b2—C9b21.520 (4)
C8b1—H81b11.000 (7)C8b2—H81b20.999 (7)
C8b1—H82b11.000 (7)C8b2—H82b21.000 (7)
C9b1—C8b11.519 (4)C9b2—C8b21.520 (4)
C9b1—C10b11.519 (4)C9b2—C10b21.519 (3)
C9b1—H91b10.999 (7)C9b2—H91b20.999 (7)
C9b1—H92b11.000 (7)C9b2—H92b21.000 (7)
C10b1—C9b11.519 (4)C10b2—C9b21.519 (3)
C10b1—C11b11.519 (4)C10b2—C11b21.520 (4)
C10b1—H101b10.999 (7)C10b2—H101b20.999 (7)
C10b1—H102b10.999 (7)C10b2—H102b20.999 (7)
C11b1—C10b11.519 (4)C11b2—C10b21.520 (4)
C11b1—C12b11.521 (4)C11b2—C12b21.521 (3)
C11b1—H111b11.000 (7)C11b2—H111b21.000 (7)
C11b1—H112b11.000 (7)C11b2—H112b20.999 (7)
C12b1—C11b11.521 (4)C12b2—C11b21.521 (3)
C12b1—C13b11.521 (4)C12b2—C13b21.520 (4)
C12b1—H121b11.000 (7)C12b2—H121b21.000 (7)
C12b1—H122b11.000 (7)C12b2—H122b20.999 (7)
C13b1—C12b11.521 (4)C13b2—C12b21.520 (4)
C13b1—C14b11.521 (4)C13b2—C14b21.520 (3)
C13b1—H131b11.000 (7)C13b2—H131b21.000 (7)
C13b1—H132b11.000 (7)C13b2—H132b21.000 (7)
C14b1—C13b11.521 (4)C14b2—C13b21.520 (3)
C14b1—C15b11.522 (4)C14b2—C15b21.521 (4)
C14b1—H141b11.000 (7)C14b2—H141b20.999 (7)
C14b1—H142b10.999 (7)C14b2—H142b20.999 (7)
C15b1—C14b11.522 (4)C15b2—C14b21.521 (4)
C15b1—C16b11.521 (4)C15b2—C16b21.521 (3)
C15b1—H151b11.000 (7)C15b2—H151b20.999 (7)
C15b1—H152b11.000 (7)C15b2—H152b21.000 (7)
C16b1—C15b11.521 (4)C16b2—C15b21.521 (3)
C16b1—C17b11.523 (4)C16b2—C17b21.521 (4)
C16b1—H161b11.000 (7)C16b2—H161b21.000 (7)
C16b1—H162b11.000 (7)C16b2—H162b21.000 (7)
C17b1—C16b11.523 (4)C17b2—C16b21.521 (4)
C17b1—C18b11.522 (4)C17b2—C18b21.522 (4)
C17b1—H171b11.000 (7)C17b2—H171b21.000 (7)
C17b1—H172b11.000 (7)C17b2—H172b21.000 (7)
C18b1—C17b11.522 (4)C18b2—C17b21.522 (4)
C18b1—H181b11.000 (7)C18b2—H181b21.000 (7)
C18b1—H182b11.001 (7)C18b2—H182b21.000 (7)
C18b1—H183b11.000 (7)C18b2—H183b21.000 (7)
C31—C211.501 (4)C32—C221.501 (4)
C31—O1c11.471 (4)C32—O1c21.471 (4)
C31—H3111.001 (7)C32—H3121.001 (8)
C31—H3211.000 (8)C32—H3221.000 (8)
O1c1—C311.471 (4)O1c2—C321.471 (4)
O1c1—C1c11.329 (4)O1c2—C1c21.330 (4)
C1c1—O1c11.329 (4)C1c2—O1c21.330 (4)
C1c1—C2c11.501 (4)C1c2—C2c21.502 (4)
C1c1—O2c11.199 (4)C1c2—O2c21.199 (4)
C2c1—C1c11.501 (4)C2c2—C1c21.502 (4)
C2c1—C3c11.522 (4)C2c2—C3c21.521 (4)
C2c1—H21c11.000 (7)C2c2—H21c21.000 (7)
C2c1—H22c10.999 (6)C2c2—H22c21.000 (7)
O2c1—C1c11.199 (4)O2c2—C1c21.199 (4)
C3c1—C2c11.522 (4)C3c2—C2c21.521 (4)
C3c1—C4c11.521 (4)C3c2—C4c21.521 (4)
C3c1—H31c10.999 (7)C3c2—H31c20.999 (7)
C3c1—H32c10.999 (6)C3c2—H32c21.000 (7)
C4c1—C3c11.521 (4)C4c2—C3c21.521 (4)
C4c1—C5c11.521 (4)C4c2—C5c21.521 (4)
C4c1—H41c11.000 (6)C4c2—H41c21.000 (7)
C4c1—H42c11.000 (7)C4c2—H42c21.000 (7)
C5c1—C4c11.521 (4)C5c2—C4c21.521 (4)
C5c1—C6c11.522 (4)C5c2—C6c21.522 (4)
C5c1—H51c11.000 (6)C5c2—H51c20.999 (7)
C5c1—H52c11.000 (7)C5c2—H52c21.000 (7)
C6c1—C5c11.522 (4)C6c2—C5c21.522 (4)
C6c1—C7c11.520 (4)C6c2—C7c21.521 (4)
C6c1—H61c11.000 (6)C6c2—H61c21.000 (7)
C6c1—H62c11.000 (7)C6c2—H62c21.000 (7)
C7c1—C6c11.520 (4)C7c2—C6c21.521 (4)
C7c1—C8c11.519 (4)C7c2—C8c21.519 (4)
C7c1—H71c10.999 (6)C7c2—H71c21.000 (7)
C7c1—H72c11.000 (7)C7c2—H72c20.999 (7)
C8c1—C7c11.519 (4)C8c2—C7c21.519 (4)
C8c1—C9c11.518 (4)C8c2—C9c21.519 (4)
C8c1—H81c10.999 (6)C8c2—H81c20.999 (7)
C8c1—H82c10.999 (7)C8c2—H82c20.999 (7)
C9c1—C8c11.518 (4)C9c2—C8c21.519 (4)
C9c1—C10c11.520 (4)C9c2—C10c21.519 (4)
C9c1—H91c11.000 (6)C9c2—H91c21.000 (7)
C9c1—H92c10.999 (7)C9c2—H92c20.999 (7)
C10c1—C9c11.520 (4)C10c2—C9c21.519 (4)
C10c1—C11c11.520 (4)C10c2—C11c21.520 (4)
C10c1—H101c11.000 (6)C10c2—H101c21.000 (7)
C10c1—H102c11.000 (7)C10c2—H102c20.999 (7)
C11c1—C10c11.520 (4)C11c2—C10c21.520 (4)
C11c1—C12c11.522 (4)C11c2—C12c21.522 (4)
C11c1—H111c11.000 (6)C11c2—H111c21.000 (7)
C11c1—H112c11.000 (7)C11c2—H112c21.000 (7)
C12c1—C11c11.522 (4)C12c2—C11c21.522 (4)
C12c1—C13c11.522 (4)C12c2—C13c21.521 (4)
C12c1—H121c11.000 (6)C12c2—H121c21.000 (7)
C12c1—H122c11.000 (7)C12c2—H122c21.000 (7)
C13c1—C12c11.522 (4)C13c2—C12c21.521 (4)
C13c1—C14c11.522 (4)C13c2—C14c21.522 (4)
C13c1—H131c10.999 (6)C13c2—H131c21.000 (7)
C13c1—H132c10.999 (7)C13c2—H132c21.000 (7)
C14c1—C13c11.522 (4)C14c2—C13c21.522 (4)
C14c1—C15c11.524 (4)C14c2—C15c21.522 (4)
C14c1—H141c11.000 (6)C14c2—H141c21.000 (7)
C14c1—H142c11.000 (7)C14c2—H142c20.999 (7)
C15c1—C14c11.524 (4)C15c2—C14c21.522 (4)
C15c1—C16c11.522 (4)C15c2—C16c21.521 (4)
C15c1—H151c11.000 (7)C15c2—H151c21.000 (7)
C15c1—H152c11.000 (7)C15c2—H152c21.000 (7)
C16c1—C15c11.522 (4)C16c2—C15c21.521 (4)
C16c1—H161c11.000 (7)C16c2—H161c21.000 (7)
C16c1—H162c11.000 (7)C16c2—H162c21.000 (7)
C16c1—H163c11.001 (8)C16c2—H163c21.001 (8)
H161a1—C16a11.000 (7)H161a2—C16a21.001 (7)
H162a1—C16a11.000 (7)H162a2—C16a21.000 (7)
H163a1—C16a11.000 (7)H163a2—C16a21.000 (7)
H151a1—C15a11.001 (7)H151a2—C15a21.000 (7)
H152a1—C15a11.000 (7)H152a2—C15a21.001 (7)
H141a1—C14a10.999 (7)H141a2—C14a21.000 (7)
H142a1—C14a11.000 (7)H142a2—C14a21.000 (7)
H131a1—C13a11.000 (7)H131a2—C13a20.999 (7)
H132a1—C13a11.000 (7)H132a2—C13a21.000 (7)
H121a1—C12a10.999 (7)H121a2—C12a20.999 (7)
H122a1—C12a11.000 (7)H122a2—C12a21.000 (7)
H111a1—C11a10.999 (7)H111a2—C11a21.000 (7)
H112a1—C11a11.000 (7)H112a2—C11a20.999 (7)
H101a1—C10a11.000 (7)H101a2—C10a21.000 (7)
H102a1—C10a11.000 (7)H102a2—C10a21.000 (7)
H91a1—C9a11.000 (7)H91a2—C9a20.999 (7)
H92a1—C9a10.999 (7)H92a2—C9a21.000 (7)
H81a1—C8a10.999 (7)H81a2—C8a21.000 (7)
H82a1—C8a11.000 (7)H82a2—C8a20.999 (7)
H71a1—C7a10.999 (7)H71a2—C7a20.999 (7)
H72a1—C7a11.000 (7)H72a2—C7a20.999 (7)
H61a1—C6a10.999 (7)H61a2—C6a21.000 (7)
H62a1—C6a11.000 (7)H62a2—C6a20.999 (7)
H51a1—C5a11.000 (7)H51a2—C5a21.000 (7)
H52a1—C5a11.000 (7)H52a2—C5a21.001 (7)
H41a1—C4a11.000 (7)H41a2—C4a21.000 (7)
H42a1—C4a11.000 (7)H42a2—C4a20.999 (7)
H31a1—C3a10.999 (7)H31a2—C3a20.999 (7)
H32a1—C3a10.999 (7)H32a2—C3a20.999 (7)
H21a1—C2a11.000 (7)H21a2—C2a21.000 (7)
H22a1—C2a11.000 (7)H22a2—C2a21.000 (7)
H111—C111.000 (7)H112—C121.000 (7)
H121—C111.000 (7)H122—C121.000 (7)
H181b1—C18b11.000 (7)H181b2—C18b21.000 (7)
H182b1—C18b11.001 (7)H182b2—C18b21.000 (7)
H183b1—C18b11.000 (7)H183b2—C18b21.000 (7)
H171b1—C17b11.000 (7)H171b2—C17b21.000 (7)
H172b1—C17b11.000 (7)H172b2—C17b21.000 (7)
H161b1—C16b11.000 (7)H161b2—C16b21.000 (7)
H162b1—C16b11.000 (7)H162b2—C16b21.000 (7)
H151b1—C15b11.000 (7)H151b2—C15b20.999 (7)
H152b1—C15b11.000 (7)H152b2—C15b21.000 (7)
H141b1—C14b11.000 (7)H141b2—C14b20.999 (7)
H142b1—C14b10.999 (7)H142b2—C14b20.999 (7)
H131b1—C13b11.000 (7)H131b2—C13b21.000 (7)
H132b1—C13b11.000 (7)H132b2—C13b21.000 (7)
H121b1—C12b11.000 (7)H121b2—C12b21.000 (7)
H122b1—C12b11.000 (7)H122b2—C12b20.999 (7)
H111b1—C11b11.000 (7)H111b2—C11b21.000 (7)
H112b1—C11b11.000 (7)H112b2—C11b20.999 (7)
H101b1—C10b10.999 (7)H101b2—C10b20.999 (7)
H102b1—C10b10.999 (7)H102b2—C10b20.999 (7)
H91b1—C9b10.999 (7)H91b2—C9b20.999 (7)
H92b1—C9b11.000 (7)H92b2—C9b21.000 (7)
H81b1—C8b11.000 (7)H81b2—C8b20.999 (7)
H82b1—C8b11.000 (7)H82b2—C8b21.000 (7)
H71b1—C7b11.000 (7)H71b2—C7b21.000 (7)
H72b1—C7b10.999 (7)H72b2—C7b21.001 (7)
H61b1—C6b11.000 (7)H61b2—C6b21.000 (7)
H62b1—C6b11.000 (7)H62b2—C6b20.999 (7)
H51b1—C5b10.999 (7)H51b2—C5b20.999 (7)
H52b1—C5b10.999 (7)H52b2—C5b21.000 (7)
H41b1—C4b11.000 (7)H41b2—C4b20.999 (7)
H42b1—C4b11.000 (7)H42b2—C4b21.000 (7)
H31b1—C3b11.000 (7)H31b2—C3b21.000 (7)
H32b1—C3b11.000 (7)H32b2—C3b21.000 (7)
H21b1—C2b11.001 (7)H21b2—C2b21.000 (6)
H22b1—C2b11.000 (6)H22b2—C2b21.001 (7)
H211—C211.001 (7)H212—C221.001 (7)
H161c1—C16c11.000 (7)H161c2—C16c21.000 (7)
H162c1—C16c11.000 (7)H162c2—C16c21.000 (7)
H163c1—C16c11.001 (8)H163c2—C16c21.001 (8)
H151c1—C15c11.000 (7)H151c2—C15c21.000 (7)
H152c1—C15c11.000 (7)H152c2—C15c21.000 (7)
H141c1—C14c11.000 (6)H141c2—C14c21.000 (7)
H142c1—C14c11.000 (7)H142c2—C14c20.999 (7)
H131c1—C13c10.999 (6)H131c2—C13c21.000 (7)
H132c1—C13c10.999 (7)H132c2—C13c21.000 (7)
H121c1—C12c11.000 (6)H121c2—C12c21.000 (7)
H122c1—C12c11.000 (7)H122c2—C12c21.000 (7)
H111c1—C11c11.000 (6)H111c2—C11c21.000 (7)
H112c1—C11c11.000 (7)H112c2—C11c21.000 (7)
H101c1—C10c11.000 (6)H101c2—C10c21.000 (7)
H102c1—C10c11.000 (7)H102c2—C10c20.999 (7)
H91c1—C9c11.000 (6)H91c2—C9c21.000 (7)
H92c1—C9c10.999 (7)H92c2—C9c20.999 (7)
H81c1—C8c10.999 (6)H81c2—C8c20.999 (7)
H82c1—C8c10.999 (7)H82c2—C8c20.999 (7)
H71c1—C7c10.999 (6)H71c2—C7c21.000 (7)
H72c1—C7c11.000 (7)H72c2—C7c20.999 (7)
H61c1—C6c11.000 (6)H61c2—C6c21.000 (7)
H62c1—C6c11.000 (7)H62c2—C6c21.000 (7)
H51c1—C5c11.000 (6)H51c2—C5c20.999 (7)
H52c1—C5c11.000 (7)H52c2—C5c21.000 (7)
H41c1—C4c11.000 (6)H41c2—C4c21.000 (7)
H42c1—C4c11.000 (7)H42c2—C4c21.000 (7)
H31c1—C3c10.999 (7)H31c2—C3c20.999 (7)
H32c1—C3c10.999 (6)H32c2—C3c21.000 (7)
H21c1—C2c11.000 (7)H21c2—C2c21.000 (7)
H22c1—C2c10.999 (6)H22c2—C2c21.000 (7)
H311—C311.001 (7)H312—C321.001 (8)
H321—C311.000 (8)H322—C321.000 (8)
C1a1—O1a1—C11116.9 (19)C1a2—O1a2—C12116.5 (3)
O1a1—C1a1—C2a1111 (2)O1a2—C1a2—C2a2111.4 (3)
O1a1—C1a1—O2a1124 (2)O1a2—C1a2—O2a2124.0 (4)
C2a1—C1a1—O2a1124.5 (4)C2a2—C1a2—O2a2124.6 (4)
C1a1—C2a1—C3a1110.1 (3)C1a2—C2a2—C3a2109.9 (3)
C1a1—C2a1—H21a1109.3 (6)C1a2—C2a2—H21a2109.4 (6)
C1a1—C2a1—H22a1109.3 (6)C1a2—C2a2—H22a2109.1 (6)
C3a1—C2a1—H21a1109.5 (8)C3a2—C2a2—H21a2109.5 (7)
C3a1—C2a1—H22a1109.5 (7)C3a2—C2a2—H22a2109.7 (8)
H21a1—C2a1—H22a1109.2 (8)H21a2—C2a2—H22a2109.4 (8)
C2a1—C3a1—C4a1110.6 (3)C2a2—C3a2—C4a2110.5 (3)
C2a1—C3a1—H31a1109.3 (8)C2a2—C3a2—H31a2109.3 (7)
C2a1—C3a1—H32a1109.2 (7)C2a2—C3a2—H32a2109.1 (8)
C4a1—C3a1—H31a1109.4 (6)C4a2—C3a2—H31a2109.2 (6)
C4a1—C3a1—H32a1108.9 (6)C4a2—C3a2—H32a2109.3 (6)
H31a1—C3a1—H32a1109.3 (8)H31a2—C3a2—H32a2109.3 (8)
C3a1—C4a1—C5a1110.8 (3)C3a2—C4a2—C5a2110.8 (3)
C3a1—C4a1—H41a1109.2 (6)C3a2—C4a2—H41a2109.3 (6)
C3a1—C4a1—H42a1109.2 (6)C3a2—C4a2—H42a2109.0 (6)
C5a1—C4a1—H41a1109.1 (7)C5a2—C4a2—H41a2109.3 (8)
C5a1—C4a1—H42a1109.3 (8)C5a2—C4a2—H42a2109.2 (7)
H41a1—C4a1—H42a1109.3 (8)H41a2—C4a2—H42a2109.2 (8)
C4a1—C5a1—C6a1109.8 (3)C4a2—C5a2—C6a2110.0 (3)
C4a1—C5a1—H51a1109.3 (7)C4a2—C5a2—H51a2109.4 (8)
C4a1—C5a1—H52a1109.6 (8)C4a2—C5a2—H52a2109.4 (7)
C6a1—C5a1—H51a1109.4 (6)C6a2—C5a2—H51a2109.4 (6)
C6a1—C5a1—H52a1109.4 (6)C6a2—C5a2—H52a2109.4 (6)
H51a1—C5a1—H52a1109.3 (8)H51a2—C5a2—H52a2109.2 (8)
C5a1—C6a1—C7a1110.8 (3)C5a2—C6a2—C7a2110.8 (3)
C5a1—C6a1—H61a1109.3 (6)C5a2—C6a2—H61a2109.3 (6)
C5a1—C6a1—H62a1109.6 (6)C5a2—C6a2—H62a2109.5 (6)
C7a1—C6a1—H61a1108.8 (7)C7a2—C6a2—H61a2109.0 (8)
C7a1—C6a1—H62a1109.0 (8)C7a2—C6a2—H62a2109.0 (7)
H61a1—C6a1—H62a1109.2 (8)H61a2—C6a2—H62a2109.3 (8)
C6a1—C7a1—C8a1109.5 (3)C6a2—C7a2—C8a2109.9 (3)
C6a1—C7a1—H71a1109.5 (7)C6a2—C7a2—H71a2109.5 (8)
C6a1—C7a1—H72a1109.7 (8)C6a2—C7a2—H72a2109.5 (7)
C8a1—C7a1—H71a1109.0 (6)C8a2—C7a2—H71a2109.2 (6)
C8a1—C7a1—H72a1109.7 (6)C8a2—C7a2—H72a2109.2 (6)
H71a1—C7a1—H72a1109.5 (8)H71a2—C7a2—H72a2109.5 (8)
C7a1—C8a1—C9a1109.9 (3)C7a2—C8a2—C9a2110.1 (3)
C7a1—C8a1—H81a1109.2 (5)C7a2—C8a2—H81a2109.6 (6)
C7a1—C8a1—H82a1109.5 (5)C7a2—C8a2—H82a2109.1 (6)
C9a1—C8a1—H81a1109.4 (6)C9a2—C8a2—H81a2109.3 (8)
C9a1—C8a1—H82a1109.4 (6)C9a2—C8a2—H82a2109.3 (7)
H81a1—C8a1—H82a1109.5 (6)H81a2—C8a2—H82a2109.5 (8)
C8a1—C9a1—C10a1110.2 (3)C8a2—C9a2—C10a2110.2 (3)
C8a1—C9a1—H91a1109.1 (7)C8a2—C9a2—H91a2108.9 (8)
C8a1—C9a1—H92a1109.2 (8)C8a2—C9a2—H92a2109.3 (7)
C10a1—C9a1—H91a1109.2 (6)C10a2—C9a2—H91a2109.4 (6)
C10a1—C9a1—H92a1109.6 (6)C10a2—C9a2—H92a2109.6 (6)
H91a1—C9a1—H92a1109.5 (8)H91a2—C9a2—H92a2109.4 (8)
C9a1—C10a1—C11a1109.6 (3)C9a2—C10a2—C11a2109.9 (3)
C9a1—C10a1—H101a1109.6 (6)C9a2—C10a2—H101a2109.2 (6)
C9a1—C10a1—H102a1109.5 (6)C9a2—C10a2—H102a2109.7 (6)
C11a1—C10a1—H101a1109.2 (7)C11a2—C10a2—H101a2109.5 (8)
C11a1—C10a1—H102a1109.4 (8)C11a2—C10a2—H102a2109.2 (7)
H101a1—C10a1—H102a1109.6 (8)H101a2—C10a2—H102a2109.3 (8)
C10a1—C11a1—C12a1110.2 (3)C10a2—C11a2—C12a2110.4 (3)
C10a1—C11a1—H111a1109.3 (7)C10a2—C11a2—H111a2109.2 (8)
C10a1—C11a1—H112a1109.3 (8)C10a2—C11a2—H112a2109.4 (7)
C12a1—C11a1—H111a1109.4 (6)C12a2—C11a2—H111a2109.2 (6)
C12a1—C11a1—H112a1109.4 (6)C12a2—C11a2—H112a2109.3 (6)
H111a1—C11a1—H112a1109.4 (8)H111a2—C11a2—H112a2109.4 (8)
C11a1—C12a1—C13a1109.5 (3)C11a2—C12a2—C13a2109.9 (3)
C11a1—C12a1—H121a1109.3 (6)C11a2—C12a2—H121a2109.2 (6)
C11a1—C12a1—H122a1109.5 (6)C11a2—C12a2—H122a2109.3 (6)
C13a1—C12a1—H121a1109.7 (7)C13a2—C12a2—H121a2109.5 (8)
C13a1—C12a1—H122a1109.6 (8)C13a2—C12a2—H122a2109.5 (7)
H121a1—C12a1—H122a1109.4 (8)H121a2—C12a2—H122a2109.4 (8)
C12a1—C13a1—C14a1110.1 (3)C12a2—C13a2—C14a2110.2 (3)
C12a1—C13a1—H131a1109.2 (7)C12a2—C13a2—H131a2109.2 (8)
C12a1—C13a1—H132a1109.5 (8)C12a2—C13a2—H132a2109.6 (7)
C14a1—C13a1—H131a1109.2 (6)C14a2—C13a2—H131a2109.2 (6)
C14a1—C13a1—H132a1109.6 (6)C14a2—C13a2—H132a2109.3 (6)
H131a1—C13a1—H132a1109.3 (7)H131a2—C13a2—H132a2109.4 (8)
C13a1—C14a1—C15a1110.1 (3)C13a2—C14a2—C15a2110.2 (3)
C13a1—C14a1—H141a1109.2 (6)C13a2—C14a2—H141a2109.3 (6)
C13a1—C14a1—H142a1109.3 (6)C13a2—C14a2—H142a2109.3 (6)
C15a1—C14a1—H141a1109.4 (7)C15a2—C14a2—H141a2109.2 (8)
C15a1—C14a1—H142a1109.5 (8)C15a2—C14a2—H142a2109.4 (7)
H141a1—C14a1—H142a1109.4 (7)H141a2—C14a2—H142a2109.5 (8)
C14a1—C15a1—C16a1109.9 (3)C14a2—C15a2—C16a2110.0 (3)
C14a1—C15a1—H151a1109.3 (7)C14a2—C15a2—H151a2109.3 (8)
C14a1—C15a1—H152a1109.5 (8)C14a2—C15a2—H152a2109.4 (7)
C16a1—C15a1—H151a1109.3 (6)C16a2—C15a2—H151a2109.5 (6)
C16a1—C15a1—H152a1109.6 (6)C16a2—C15a2—H152a2109.3 (6)
H151a1—C15a1—H152a1109.3 (7)H151a2—C15a2—H152a2109.3 (8)
C15a1—C16a1—H161a1109.7 (6)C15a2—C16a2—H161a2109.7 (6)
C15a1—C16a1—H162a1109.4 (6)C15a2—C16a2—H162a2109.3 (6)
C15a1—C16a1—H163a1109.3 (5)C15a2—C16a2—H163a2109.5 (6)
H161a1—C16a1—H162a1109.3 (8)H161a2—C16a2—H162a2109.4 (8)
H161a1—C16a1—H163a1109.5 (9)H161a2—C16a2—H163a2109.6 (8)
H162a1—C16a1—H163a1109.6 (8)H162a2—C16a2—H163a2109.4 (9)
O1a1—C11—C21109.4 (18)O1a2—C12—C22109.5 (3)
O1a1—C11—H111109.4 (13)O1a2—C12—H112109.3 (7)
O1a1—C11—H121109.5 (10)O1a2—C12—H122109.4 (7)
C21—C11—H111109.5 (6)C22—C12—H112109.8 (6)
C21—C11—H121109.9 (6)C22—C12—H122109.6 (6)
H111—C11—H121109.1 (7)H112—C12—H122109.2 (7)
C11—C21—O1b1110.0 (3)C12—C22—O1b2109.7 (3)
C11—C21—C31109.0 (3)C12—C22—C32108.7 (3)
C11—C21—H211107.2 (6)C12—C22—H212107.0 (6)
O1b1—C21—C31116.1 (4)O1b2—C22—C32117.4 (4)
O1b1—C21—H211107.2 (7)O1b2—C22—H212106.8 (6)
C31—C21—H211106.9 (6)C32—C22—H212106.7 (5)
C21—O1b1—C1b1117.1 (3)C22—O1b2—C1b2117.0 (3)
O1b1—C1b1—C2b1111.0 (3)O1b2—C1b2—C2b2111.0 (3)
O1b1—C1b1—O2b1124.8 (4)O1b2—C1b2—O2b2124.9 (5)
C2b1—C1b1—O2b1124.2 (4)C2b2—C1b2—O2b2124.1 (5)
C1b1—C2b1—C3b1110.0 (3)C1b2—C2b2—C3b2109.6 (3)
C1b1—C2b1—H21b1109.5 (6)C1b2—C2b2—H21b2109.4 (7)
C1b1—C2b1—H22b1109.3 (7)C1b2—C2b2—H22b2109.2 (6)
C3b1—C2b1—H21b1109.4 (8)C3b2—C2b2—H21b2109.6 (7)
C3b1—C2b1—H22b1109.2 (7)C3b2—C2b2—H22b2109.3 (8)
H21b1—C2b1—H22b1109.4 (8)H21b2—C2b2—H22b2109.7 (8)
C2b1—C3b1—C4b1110.5 (3)C2b2—C3b2—C4b2110.5 (3)
C2b1—C3b1—H31b1109.1 (8)C2b2—C3b2—H31b2109.0 (7)
C2b1—C3b1—H32b1109.3 (7)C2b2—C3b2—H32b2109.3 (8)
C4b1—C3b1—H31b1109.1 (6)C4b2—C3b2—H31b2109.1 (6)
C4b1—C3b1—H32b1109.5 (6)C4b2—C3b2—H32b2109.5 (6)
H31b1—C3b1—H32b1109.3 (8)H31b2—C3b2—H32b2109.4 (7)
C3b1—C4b1—C5b1109.7 (3)C3b2—C4b2—C5b2109.3 (2)
C3b1—C4b1—H41b1109.5 (6)C3b2—C4b2—H41b2109.5 (6)
C3b1—C4b1—H42b1109.5 (6)C3b2—C4b2—H42b2109.5 (6)
C5b1—C4b1—H41b1109.5 (8)C5b2—C4b2—H41b2109.6 (7)
C5b1—C4b1—H42b1109.4 (7)C5b2—C4b2—H42b2109.6 (8)
H41b1—C4b1—H42b1109.3 (8)H41b2—C4b2—H42b2109.4 (7)
C4b1—C5b1—C6b1110.3 (3)C4b2—C5b2—C6b2111.1 (2)
C4b1—C5b1—H51b1109.3 (7)C4b2—C5b2—H51b2109.2 (8)
C4b1—C5b1—H52b1109.3 (8)C4b2—C5b2—H52b2109.1 (7)
C6b1—C5b1—H51b1109.1 (6)C6b2—C5b2—H51b2109.1 (6)
C6b1—C5b1—H52b1109.4 (6)C6b2—C5b2—H52b2109.2 (6)
H51b1—C5b1—H52b1109.4 (7)H51b2—C5b2—H52b2109.2 (7)
C5b1—C6b1—C7b1110.8 (3)C5b2—C6b2—C7b2109.8 (2)
C5b1—C6b1—H61b1109.2 (6)C5b2—C6b2—H61b2109.3 (6)
C5b1—C6b1—H62b1109.0 (6)C5b2—C6b2—H62b2109.3 (6)
C7b1—C6b1—H61b1109.3 (7)C7b2—C6b2—H61b2109.5 (8)
C7b1—C6b1—H62b1109.2 (8)C7b2—C6b2—H62b2109.3 (7)
H61b1—C6b1—H62b1109.4 (8)H61b2—C6b2—H62b2109.6 (7)
C6b1—C7b1—C8b1109.7 (3)C6b2—C7b2—C8b2110.5 (2)
C6b1—C7b1—H71b1109.4 (7)C6b2—C7b2—H71b2109.2 (8)
C6b1—C7b1—H72b1109.4 (8)C6b2—C7b2—H72b2109.3 (7)
C8b1—C7b1—H71b1109.5 (6)C8b2—C7b2—H71b2109.3 (6)
C8b1—C7b1—H72b1109.3 (6)C8b2—C7b2—H72b2109.4 (6)
H71b1—C7b1—H72b1109.5 (7)H71b2—C7b2—H72b2109.1 (7)
C7b1—C8b1—C9b1110.9 (3)C7b2—C8b2—C9b2110.1 (2)
C7b1—C8b1—H81b1109.4 (6)C7b2—C8b2—H81b2109.4 (6)
C7b1—C8b1—H82b1109.4 (6)C7b2—C8b2—H82b2109.5 (6)
C9b1—C8b1—H81b1108.9 (7)C9b2—C8b2—H81b2109.3 (8)
C9b1—C8b1—H82b1109.0 (8)C9b2—C8b2—H82b2109.1 (7)
H81b1—C8b1—H82b1109.4 (7)H81b2—C8b2—H82b2109.5 (7)
C8b1—C9b1—C10b1109.6 (3)C8b2—C9b2—C10b2110.1 (2)
C8b1—C9b1—H91b1109.6 (7)C8b2—C9b2—H91b2109.4 (8)
C8b1—C9b1—H92b1109.5 (8)C8b2—C9b2—H92b2109.5 (7)
C10b1—C9b1—H91b1109.4 (6)C10b2—C9b2—H91b2109.1 (6)
C10b1—C9b1—H92b1109.4 (6)C10b2—C9b2—H92b2109.3 (6)
H91b1—C9b1—H92b1109.5 (8)H91b2—C9b2—H92b2109.4 (7)
C9b1—C10b1—C11b1109.8 (3)C9b2—C10b2—C11b2110.0 (2)
C9b1—C10b1—H101b1109.4 (6)C9b2—C10b2—H101b2109.3 (6)
C9b1—C10b1—H102b1109.2 (6)C9b2—C10b2—H102b2109.3 (6)
C11b1—C10b1—H101b1109.4 (8)C11b2—C10b2—H101b2109.3 (7)
C11b1—C10b1—H102b1109.5 (7)C11b2—C10b2—H102b2109.5 (8)
H101b1—C10b1—H102b1109.5 (7)H101b2—C10b2—H102b2109.5 (7)
C10b1—C11b1—C12b1110.5 (3)C10b2—C11b2—C12b2109.9 (2)
C10b1—C11b1—H111b1109.1 (8)C10b2—C11b2—H111b2109.5 (7)
C10b1—C11b1—H112b1109.0 (7)C10b2—C11b2—H112b2109.3 (8)
C12b1—C11b1—H111b1109.4 (6)C12b2—C11b2—H111b2109.5 (6)
C12b1—C11b1—H112b1109.3 (6)C12b2—C11b2—H112b2109.5 (6)
H111b1—C11b1—H112b1109.4 (7)H111b2—C11b2—H112b2109.2 (7)
C11b1—C12b1—C13b1109.7 (3)C11b2—C12b2—C13b2110.1 (2)
C11b1—C12b1—H121b1109.2 (6)C11b2—C12b2—H121b2109.4 (6)
C11b1—C12b1—H122b1109.5 (6)C11b2—C12b2—H122b2109.2 (6)
C13b1—C12b1—H121b1109.4 (8)C13b2—C12b2—H121b2109.4 (7)
C13b1—C12b1—H122b1109.4 (7)C13b2—C12b2—H122b2109.3 (8)
H121b1—C12b1—H122b1109.7 (7)H121b2—C12b2—H122b2109.4 (7)
C12b1—C13b1—C14b1111.3 (3)C12b2—C13b2—C14b2110.7 (2)
C12b1—C13b1—H131b1108.9 (8)C12b2—C13b2—H131b2109.2 (7)
C12b1—C13b1—H132b1109.0 (7)C12b2—C13b2—H132b2109.2 (8)
C14b1—C13b1—H131b1109.0 (6)C14b2—C13b2—H131b2109.1 (6)
C14b1—C13b1—H132b1109.2 (6)C14b2—C13b2—H132b2109.1 (6)
H131b1—C13b1—H132b1109.3 (8)H131b2—C13b2—H132b2109.5 (7)
C13b1—C14b1—C15b1109.2 (3)C13b2—C14b2—C15b2109.6 (2)
C13b1—C14b1—H141b1109.7 (6)C13b2—C14b2—H141b2109.4 (6)
C13b1—C14b1—H142b1109.4 (6)C13b2—C14b2—H142b2109.3 (6)
C15b1—C14b1—H141b1109.4 (8)C15b2—C14b2—H141b2109.7 (7)
C15b1—C14b1—H142b1109.6 (7)C15b2—C14b2—H142b2109.4 (8)
H141b1—C14b1—H142b1109.6 (7)H141b2—C14b2—H142b2109.5 (7)
C14b1—C15b1—C16b1111.3 (3)C14b2—C15b2—C16b2110.3 (2)
C14b1—C15b1—H151b1109.1 (7)C14b2—C15b2—H151b2109.3 (8)
C14b1—C15b1—H152b1109.0 (8)C14b2—C15b2—H152b2109.2 (7)
C16b1—C15b1—H151b1109.0 (6)C16b2—C15b2—H151b2109.3 (6)
C16b1—C15b1—H152b1109.2 (6)C16b2—C15b2—H152b2109.4 (6)
H151b1—C15b1—H152b1109.2 (7)H151b2—C15b2—H152b2109.3 (7)
C15b1—C16b1—C17b1109.8 (3)C15b2—C16b2—C17b2110.5 (2)
C15b1—C16b1—H161b1109.5 (6)C15b2—C16b2—H161b2109.2 (6)
C15b1—C16b1—H162b1109.2 (6)C15b2—C16b2—H162b2109.2 (6)
C17b1—C16b1—H161b1109.5 (7)C17b2—C16b2—H161b2109.3 (8)
C17b1—C16b1—H162b1109.3 (8)C17b2—C16b2—H162b2109.3 (7)
H161b1—C16b1—H162b1109.5 (7)H161b2—C16b2—H162b2109.4 (7)
C16b1—C17b1—C18b1110.7 (3)C16b2—C17b2—C18b2110.2 (3)
C16b1—C17b1—H171b1109.2 (7)C16b2—C17b2—H171b2109.5 (8)
C16b1—C17b1—H172b1109.5 (8)C16b2—C17b2—H172b2109.3 (7)
C18b1—C17b1—H171b1109.0 (6)C18b2—C17b2—H171b2109.3 (6)
C18b1—C17b1—H172b1109.2 (6)C18b2—C17b2—H172b2109.2 (6)
H171b1—C17b1—H172b1109.2 (7)H171b2—C17b2—H172b2109.3 (7)
C17b1—C18b1—H181b1109.7 (7)C17b2—C18b2—H181b2109.8 (6)
C17b1—C18b1—H182b1109.7 (6)C17b2—C18b2—H182b2109.6 (6)
C17b1—C18b1—H183b1109.5 (5)C17b2—C18b2—H183b2109.5 (5)
H181b1—C18b1—H182b1109.4 (8)H181b2—C18b2—H182b2109.4 (7)
H181b1—C18b1—H183b1109.3 (9)H181b2—C18b2—H183b2109.3 (8)
H182b1—C18b1—H183b1109.3 (8)H182b2—C18b2—H183b2109.3 (9)
C21—C31—O1c1110.8 (3)C22—C32—O1c2111.0 (3)
C21—C31—H311109.1 (6)C22—C32—H312109.2 (6)
C21—C31—H321109.2 (6)C22—C32—H322109.3 (5)
O1c1—C31—H311109.2 (6)O1c2—C32—H312108.9 (5)
O1c1—C31—H321109.4 (5)O1c2—C32—H322109.2 (6)
H311—C31—H321109.1 (8)H312—C32—H322109.2 (8)
C31—O1c1—C1c1115.8 (3)C32—O1c2—C1c2116.1 (3)
O1c1—C1c1—C2c1111.7 (3)O1c2—C1c2—C2c2111.6 (3)
O1c1—C1c1—O2c1123.9 (4)O1c2—C1c2—O2c2123.8 (4)
C2c1—C1c1—O2c1124.4 (4)C2c2—C1c2—O2c2124.5 (4)
C1c1—C2c1—C3c1110.1 (3)C1c2—C2c2—C3c2110.2 (3)
C1c1—C2c1—H21c1109.5 (6)C1c2—C2c2—H21c2109.3 (7)
C1c1—C2c1—H22c1109.0 (6)C1c2—C2c2—H22c2109.3 (6)
C3c1—C2c1—H21c1109.5 (8)C3c2—C2c2—H21c2109.4 (6)
C3c1—C2c1—H22c1109.4 (7)C3c2—C2c2—H22c2109.2 (7)
H21c1—C2c1—H22c1109.3 (9)H21c2—C2c2—H22c2109.4 (8)
C2c1—C3c1—C4c1110.3 (3)C2c2—C3c2—C4c2110.5 (3)
C2c1—C3c1—H31c1109.1 (8)C2c2—C3c2—H31c2109.2 (6)
C2c1—C3c1—H32c1109.5 (7)C2c2—C3c2—H32c2109.4 (7)
C4c1—C3c1—H31c1109.1 (6)C4c2—C3c2—H31c2109.1 (7)
C4c1—C3c1—H32c1109.4 (6)C4c2—C3c2—H32c2109.3 (6)
H31c1—C3c1—H32c1109.4 (9)H31c2—C3c2—H32c2109.3 (8)
C3c1—C4c1—C5c1110.4 (3)C3c2—C4c2—C5c2110.1 (3)
C3c1—C4c1—H41c1109.3 (6)C3c2—C4c2—H41c2109.2 (6)
C3c1—C4c1—H42c1109.2 (6)C3c2—C4c2—H42c2109.5 (7)
C5c1—C4c1—H41c1109.5 (7)C5c2—C4c2—H41c2109.1 (7)
C5c1—C4c1—H42c1109.1 (8)C5c2—C4c2—H42c2109.5 (6)
H41c1—C4c1—H42c1109.4 (9)H41c2—C4c2—H42c2109.4 (8)
C4c1—C5c1—C6c1110.2 (3)C4c2—C5c2—C6c2110.4 (3)
C4c1—C5c1—H51c1109.2 (7)C4c2—C5c2—H51c2109.5 (7)
C4c1—C5c1—H52c1109.5 (8)C4c2—C5c2—H52c2109.0 (6)
C6c1—C5c1—H51c1109.3 (6)C6c2—C5c2—H51c2109.5 (6)
C6c1—C5c1—H52c1109.3 (6)C6c2—C5c2—H52c2109.1 (7)
H51c1—C5c1—H52c1109.5 (9)H51c2—C5c2—H52c2109.4 (8)
C5c1—C6c1—C7c1110.6 (3)C5c2—C6c2—C7c2110.4 (3)
C5c1—C6c1—H61c1109.5 (6)C5c2—C6c2—H61c2109.3 (6)
C5c1—C6c1—H62c1109.2 (6)C5c2—C6c2—H62c2109.4 (7)
C7c1—C6c1—H61c1108.9 (7)C7c2—C6c2—H61c2109.3 (7)
C7c1—C6c1—H62c1109.2 (8)C7c2—C6c2—H62c2109.2 (6)
H61c1—C6c1—H62c1109.6 (9)H61c2—C6c2—H62c2109.3 (8)
C6c1—C7c1—C8c1109.8 (3)C6c2—C7c2—C8c2110.0 (3)
C6c1—C7c1—H71c1109.7 (7)C6c2—C7c2—H71c2109.5 (7)
C6c1—C7c1—H72c1109.4 (8)C6c2—C7c2—H72c2109.4 (6)
C8c1—C7c1—H71c1109.3 (6)C8c2—C7c2—H71c2109.1 (6)
C8c1—C7c1—H72c1109.1 (6)C8c2—C7c2—H72c2109.4 (7)
H71c1—C7c1—H72c1109.5 (9)H71c2—C7c2—H72c2109.5 (8)
C7c1—C8c1—C9c1109.7 (3)C7c2—C8c2—C9c2110.4 (3)
C7c1—C8c1—H81c1109.5 (6)C7c2—C8c2—H81c2109.3 (6)
C7c1—C8c1—H82c1109.4 (6)C7c2—C8c2—H82c2109.3 (7)
C9c1—C8c1—H81c1109.6 (7)C9c2—C8c2—H81c2109.1 (7)
C9c1—C8c1—H82c1109.2 (8)C9c2—C8c2—H82c2109.2 (6)
H81c1—C8c1—H82c1109.5 (9)H81c2—C8c2—H82c2109.6 (8)
C8c1—C9c1—C10c1109.9 (3)C8c2—C9c2—C10c2109.7 (3)
C8c1—C9c1—H91c1109.2 (7)C8c2—C9c2—H91c2109.5 (7)
C8c1—C9c1—H92c1109.4 (8)C8c2—C9c2—H92c2109.3 (6)
C10c1—C9c1—H91c1109.5 (6)C10c2—C9c2—H91c2109.5 (6)
C10c1—C9c1—H92c1109.4 (6)C10c2—C9c2—H92c2109.3 (7)
H91c1—C9c1—H92c1109.5 (9)H91c2—C9c2—H92c2109.6 (8)
C9c1—C10c1—C11c1110.0 (3)C9c2—C10c2—C11c2110.3 (3)
C9c1—C10c1—H101c1109.5 (6)C9c2—C10c2—H101c2109.1 (6)
C9c1—C10c1—H102c1109.1 (8)C9c2—C10c2—H102c2109.3 (7)
C11c1—C10c1—H101c1109.6 (6)C11c2—C10c2—H101c2109.3 (7)
C11c1—C10c1—H102c1109.0 (13)C11c2—C10c2—H102c2109.4 (6)
H101c1—C10c1—H102c1109.7 (9)H101c2—C10c2—H102c2109.4 (8)
C10c1—C11c1—C12c1110.5 (3)C10c2—C11c2—C12c2110.3 (3)
C10c1—C11c1—H111c1109.1 (7)C10c2—C11c2—H111c2109.2 (7)
C10c1—C11c1—H112c1109.2 (8)C10c2—C11c2—H112c2109.2 (6)
C12c1—C11c1—H111c1109.6 (6)C12c2—C11c2—H111c2109.0 (6)
C12c1—C11c1—H112c1109.2 (6)C12c2—C11c2—H112c2109.7 (7)
H111c1—C11c1—H112c1109.4 (9)H111c2—C11c2—H112c2109.5 (8)
C11c1—C12c1—C13c1110.0 (3)C11c2—C12c2—C13c2110.5 (3)
C11c1—C12c1—H121c1109.3 (6)C11c2—C12c2—H121c2109.6 (6)
C11c1—C12c1—H122c1109.3 (6)C11c2—C12c2—H122c2108.9 (7)
C13c1—C12c1—H121c1109.4 (7)C13c2—C12c2—H121c2109.3 (7)
C13c1—C12c1—H122c1109.5 (8)C13c2—C12c2—H122c2109.0 (6)
H121c1—C12c1—H122c1109.3 (9)H121c2—C12c2—H122c2109.5 (8)
C12c1—C13c1—C14c1110.8 (3)C12c2—C13c2—C14c2110.4 (3)
C12c1—C13c1—H131c1109.3 (7)C12c2—C13c2—H131c2108.9 (7)
C12c1—C13c1—H132c1109.0 (8)C12c2—C13c2—H132c2109.4 (6)
C14c1—C13c1—H131c1109.3 (7)C14c2—C13c2—H131c2109.1 (7)
C14c1—C13c1—H132c1109.2 (6)C14c2—C13c2—H132c2109.6 (7)
H131c1—C13c1—H132c1109.3 (9)H131c2—C13c2—H132c2109.4 (8)
C13c1—C14c1—C15c1110.4 (3)C13c2—C14c2—C15c2110.4 (3)
C13c1—C14c1—H141c1109.1 (7)C13c2—C14c2—H141c2109.4 (6)
C13c1—C14c1—H142c1109.3 (6)C13c2—C14c2—H142c2109.3 (7)
C15c1—C14c1—H141c1109.6 (7)C15c2—C14c2—H141c2109.2 (7)
C15c1—C14c1—H142c1109.1 (8)C15c2—C14c2—H142c2109.2 (6)
H141c1—C14c1—H142c1109.3 (9)H141c2—C14c2—H142c2109.3 (8)
C14c1—C15c1—C16c1110.9 (3)C14c2—C15c2—C16c2110.5 (3)
C14c1—C15c1—H151c1109.4 (7)C14c2—C15c2—H151c2109.4 (7)
C14c1—C15c1—H152c1109.5 (8)C14c2—C15c2—H152c2109.4 (6)
C16c1—C15c1—H151c1109.0 (6)C16c2—C15c2—H151c2109.1 (6)
C16c1—C15c1—H152c1108.7 (6)C16c2—C15c2—H152c2109.1 (7)
H151c1—C15c1—H152c1109.2 (9)H151c2—C15c2—H152c2109.3 (8)
C15c1—C16c1—H161c1109.5 (6)C15c2—C16c2—H161c2109.4 (8)
C15c1—C16c1—H162c1109.8 (7)C15c2—C16c2—H162c2109.7 (7)
C15c1—C16c1—H163c1109.5 (6)C15c2—C16c2—H163c2109.5 (7)
H161c1—C16c1—H162c1109.6 (9)H161c2—C16c2—H162c2109.5 (8)
H161c1—C16c1—H163c1109.2 (9)H161c2—C16c2—H163c2109.1 (7)
H162c1—C16c1—H163c1109.3 (8)H162c2—C16c2—H163c2109.5 (8)
(EPP-BPR2-2_1-XPERT-E_publ) 1,2-dipalmitoyl-3-elaidoylglycerol top
Crystal data top
C53H100O6Dx = 0.992 Mg m3
Mr = 833.38Melting point: 319 K
Monoclinic, I2Cu Kα radiation, λ = 1.54059 Å
a = 22.9880 (14) ÅT = 298 K
b = 5.6407 (5) ÅParticle morphology: powder
c = 86.265 (7) Åwhite
β = 93.523 (12)°cylinder, 12 × 0.7 mm
V = 11164.7 (16) Å3Specimen preparation: Prepared at 295 K
Z = 8
Data collection top
Radiation source: x-ray, sealed X-ray tubeScan method: continuous
Specimen mounting: capillary2θmin = 0.796°, 2θmax = 44.996°, 2θstep = 0.008°
Data collection mode: transmission
Refinement top
Least-squares matrix: fullProfile function: CW Profile function number 4 with 21 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 55.470 #2(GV) = -0.025 #3(GW) = 12.201 #4(GP) = 0.000 #5(LX) = 0.014 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0107 #11(H/L) = 0.0107 #12(eta) = 1.0000 #13(S400 ) = 1.7E-02 #14(S040 ) = 1.2E+01 #15(S004 ) = 1.2E-04 #16(S220 ) = -2.8E-01 #17(S202 ) = 1.2E-02 #18(S022 ) = -2.4E-02 #19(S301 ) = 5.0E-03 #20(S103 ) = 2.7E-04 #21(S121 ) = -1.8E-03 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rp = 0.064985 parameters
Rwp = 0.0951033 restraints
Rexp = 0.041H-atom parameters constrained
R(F2) = 0.05876(Δ/σ)max = 0.29
χ2 = 11.560Background function: GSAS Background function number 1 with 15 terms. Shifted Chebyshev function of 1st kind 1: 195.990 2: -136.042 3: 44.0278 4: -112.387 5: 117.216 6: -84.1825 7: 40.6513 8: -61.6180 9: 60.2503 10: -53.1721 11: 24.4678 12: -21.2293 13: 32.3895 14: -16.6997 15: 2.24723
5526 data points
Crystal data top
C53H100O6β = 93.523 (12)°
Mr = 833.38V = 11164.7 (16) Å3
Monoclinic, I2Z = 8
a = 22.9880 (14) ÅCu Kα radiation, λ = 1.54059 Å
b = 5.6407 (5) ÅT = 298 K
c = 86.265 (7) Åcylinder, 12 × 0.7 mm
Data collection top
Specimen mounting: capillaryScan method: continuous
Data collection mode: transmission2θmin = 0.796°, 2θmax = 44.996°, 2θstep = 0.008°
Refinement top
Rp = 0.0645526 data points
Rwp = 0.095985 parameters
Rexp = 0.0411033 restraints
R(F2) = 0.05876H-atom parameters constrained
χ2 = 11.560(Δ/σ)max = 0.29
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O1a10.82215 (9)0.150 (7)0.27411 (3)0.0253*
C1a10.76770 (7)0.2254 (2)0.27509 (4)0.0253*
C2a10.73035 (10)0.0364 (3)0.28161 (2)0.0253*
O2a10.75106 (17)0.4211 (3)0.27163 (9)0.0253*
C3a10.72542 (12)0.0762 (3)0.29891 (2)0.0253*
C4a10.74081 (12)0.1502 (3)0.30780 (2)0.0253*
C5a10.73586 (12)0.1103 (3)0.32509 (2)0.0253*
C6a10.75079 (12)0.3372 (3)0.33398 (2)0.0253*
C7a10.74582 (12)0.2972 (3)0.35128 (2)0.0253*
C8a10.76122 (12)0.5231 (3)0.36022 (2)0.0253*
C9a10.75488 (14)0.4837 (3)0.377226 (19)0.0253*
C10a10.77421 (12)0.6277 (4)0.38846 (2)0.0253*
C11a10.74994 (9)0.6404 (3)0.40419 (2)0.0253*
C12a10.78463 (9)0.8152 (3)0.41449 (2)0.0253*
C13a10.75865 (9)0.8295 (3)0.43026 (2)0.0253*
C14a10.79327 (9)1.0020 (3)0.44076 (2)0.0253*
C15a10.76720 (9)1.0144 (3)0.45653 (2)0.0253*
C16a10.80202 (9)1.1853 (3)0.46710 (2)0.0253*
C17a10.77592 (9)1.1980 (3)0.48285 (2)0.0253*
C18a10.81060 (6)1.3702 (3)0.49336 (3)0.0253*
C110.83500 (8)0.0171 (3)0.26019 (2)0.0253*
C210.89530 (7)0.0853 (3)0.26198 (2)0.0253*
O1b10.91380 (18)0.1058 (3)0.27843 (2)0.0253*
C1b10.89763 (10)0.3003 (3)0.28576 (2)0.0253*
C2b10.92838 (10)0.3195 (3)0.30156 (2)0.0253*
O2b10.86260 (14)0.4409 (4)0.28047 (5)0.0253*
C3b10.90805 (10)0.5405 (3)0.30975 (2)0.0253*
C4b10.94060 (10)0.5663 (3)0.32554 (2)0.0253*
C5b10.91074 (10)0.7509 (3)0.33515 (2)0.0253*
C6b10.94335 (10)0.7781 (3)0.35091 (2)0.0253*
C7b10.91328 (9)0.9611 (3)0.36060 (2)0.0253*
C8b10.94617 (10)0.9868 (3)0.37635 (2)0.0253*
C9b10.91669 (9)1.1692 (3)0.38620 (2)0.0253*
C10b10.95040 (10)1.1925 (3)0.40185 (2)0.0253*
C11b10.92185 (10)1.3748 (3)0.41191 (2)0.0253*
C12b10.95618 (10)1.3943 (3)0.42750 (2)0.0253*
C13b10.92843 (10)1.5760 (3)0.43777 (2)0.0253*
C14b10.96323 (10)1.5930 (3)0.45331 (2)0.0253*
C15b10.93575 (10)1.7738 (3)0.46370 (2)0.0253*
C16b10.97070 (8)1.7900 (3)0.47921 (2)0.0253*
C310.93694 (9)0.0690 (3)0.25383 (3)0.0253*
O1c10.90475 (11)0.2288 (4)0.24310 (2)0.0253*
C1c10.92331 (9)0.2471 (3)0.228846 (19)0.0253*
C2c10.89430 (9)0.0668 (3)0.21819 (2)0.0253*
O2c10.95782 (14)0.3917 (4)0.22495 (5)0.0253*
C3c10.92445 (10)0.0579 (3)0.20300 (2)0.0253*
C4c10.89887 (10)0.1409 (3)0.19283 (2)0.0253*
C5c10.92144 (10)0.1245 (3)0.17667 (2)0.0253*
C6c10.89572 (10)0.3236 (3)0.16654 (2)0.0253*
C7c10.91831 (10)0.3088 (3)0.15038 (2)0.0253*
C8c10.89251 (10)0.5085 (3)0.14032 (2)0.0253*
C9c10.91490 (10)0.4949 (3)0.12413 (2)0.0253*
C10c10.88890 (10)0.6951 (3)0.11415 (2)0.0253*
C11c10.91121 (10)0.6827 (3)0.09795 (2)0.0253*
C12c10.88506 (10)0.8831 (3)0.08801 (2)0.0253*
C13c10.90711 (10)0.8707 (3)0.07178 (2)0.0253*
C14c10.88094 (10)1.0712 (3)0.06184 (2)0.0253*
C15c10.90292 (10)1.0586 (3)0.04560 (2)0.0253*
C16c10.87710 (12)1.2600 (3)0.03568 (3)0.0253*
H181a10.8100 (4)1.5309 (5)0.48847 (8)0.0507*
H182a10.85180 (19)1.3137 (5)0.49490 (10)0.0507*
H183a10.7929 (3)1.3790 (5)0.50365 (5)0.0507*
H171a10.73457 (19)1.2532 (5)0.48147 (10)0.0507*
H172a10.7770 (4)1.0370 (5)0.48772 (8)0.0507*
H161a10.84328 (19)1.1292 (5)0.46850 (10)0.0507*
H162a10.8012 (4)1.3466 (5)0.46228 (8)0.0507*
H151a10.72593 (19)1.0704 (5)0.45515 (10)0.0507*
H152a10.7681 (4)0.8531 (5)0.46135 (8)0.0507*
H141a10.83464 (19)0.9472 (5)0.44214 (10)0.0507*
H142a10.7921 (4)1.1630 (5)0.43589 (8)0.0507*
H131a10.71734 (19)0.8849 (5)0.42885 (10)0.0507*
H132a10.7596 (4)0.6688 (5)0.43516 (8)0.0507*
H121a10.82604 (19)0.7610 (5)0.41586 (10)0.0507*
H122a10.7832 (4)0.9753 (5)0.40950 (8)0.0507*
H111a10.70836 (19)0.6929 (5)0.40303 (10)0.0507*
H112a10.7520 (4)0.4798 (5)0.40910 (8)0.0507*
H101a10.8007 (3)0.7590 (5)0.38557 (8)0.0507*
H91a10.7291 (3)0.3504 (5)0.38017 (8)0.0507*
H81a10.8024 (2)0.5686 (5)0.35851 (9)0.0507*
H82a10.7345 (3)0.6535 (5)0.35645 (9)0.0507*
H71a10.7050 (2)0.2498 (5)0.35321 (9)0.0507*
H72a10.7731 (3)0.1678 (5)0.35489 (9)0.0507*
H61a10.7916 (2)0.3857 (5)0.33205 (9)0.0507*
H62a10.7232 (3)0.4654 (5)0.33033 (9)0.0507*
H51a10.6951 (2)0.0615 (5)0.32703 (9)0.0507*
H52a10.7635 (3)0.0179 (5)0.32874 (9)0.0507*
H41a10.7816 (2)0.1976 (5)0.30586 (9)0.0507*
H42a10.7134 (3)0.2793 (5)0.30417 (9)0.0507*
H31a10.7528 (3)0.2053 (5)0.30254 (9)0.0507*
H32a10.6846 (2)0.1236 (5)0.30085 (9)0.0507*
H21a10.6906 (2)0.0417 (5)0.27622 (8)0.0507*
H22a10.7482 (3)0.1224 (5)0.27992 (10)0.0507*
H1110.8061 (2)0.1143 (5)0.25852 (10)0.0507*
H1210.8322 (4)0.1257 (5)0.25101 (6)0.0507*
H161b11.0116 (2)1.8395 (5)0.47745 (9)0.0507*
H162b10.9712 (4)1.6317 (5)0.48444 (8)0.0507*
H163b10.9524 (3)1.9095 (5)0.48595 (7)0.0507*
H151b10.9352 (4)1.9324 (5)0.45853 (8)0.0507*
H152b10.8949 (2)1.7243 (5)0.46550 (9)0.0507*
H141b10.9639 (4)1.4345 (5)0.45851 (8)0.0507*
H142b11.0041 (2)1.6426 (5)0.45154 (9)0.0507*
H131b10.9279 (4)1.7342 (5)0.43254 (8)0.0507*
H132b10.8876 (2)1.5265 (5)0.43953 (9)0.0507*
H121b10.9568 (4)1.2363 (5)0.43277 (8)0.0507*
H122b10.9970 (2)1.4439 (5)0.42577 (9)0.0507*
H111b10.8810 (2)1.3245 (5)0.41359 (9)0.0507*
H112b10.9213 (4)1.5324 (5)0.40659 (8)0.0507*
H101b10.9912 (2)1.2432 (5)0.40019 (9)0.0507*
H102b10.9512 (4)1.0354 (5)0.40723 (8)0.0507*
H91b10.9158 (4)1.3259 (5)0.38078 (8)0.0507*
H92b10.8759 (2)1.1171 (5)0.38781 (9)0.0507*
H81b10.9469 (4)0.8303 (5)0.38181 (8)0.0507*
H82b10.9870 (2)1.0386 (5)0.37482 (9)0.0507*
H71b10.9125 (4)1.1172 (5)0.35511 (8)0.0507*
H72b10.8724 (2)0.9087 (5)0.36210 (10)0.0507*
H61b10.9442 (4)0.6221 (5)0.35643 (8)0.0507*
H62b10.9842 (2)0.8306 (5)0.34943 (10)0.0507*
H51b10.9103 (4)0.9064 (5)0.32958 (8)0.0507*
H52b10.8698 (2)0.6997 (5)0.33662 (10)0.0507*
H41b10.9816 (2)0.6171 (5)0.32410 (10)0.0507*
H42b10.9409 (4)0.4105 (5)0.33107 (8)0.0507*
H31b10.86532 (19)0.5278 (5)0.31116 (10)0.0507*
H32b10.9156 (4)0.6830 (5)0.30328 (7)0.0507*
H21b10.97138 (19)0.3293 (5)0.30048 (10)0.0507*
H22b10.9195 (4)0.1764 (5)0.30783 (7)0.0507*
H2110.8950 (4)0.2467 (5)0.25719 (8)0.0507*
H161c10.8889 (3)1.4152 (5)0.04051 (8)0.0507*
H162c10.83363 (19)1.2470 (5)0.03498 (10)0.0507*
H163c10.8918 (3)1.2501 (5)0.02503 (5)0.0507*
H151c10.94639 (19)1.0716 (5)0.04625 (10)0.0507*
H152c10.8912 (3)0.9036 (5)0.04073 (8)0.0507*
H141c10.83750 (19)1.0571 (5)0.06119 (10)0.0507*
H142c10.8925 (3)1.2266 (5)0.06669 (8)0.0507*
H131c10.95055 (19)0.8849 (5)0.07245 (10)0.0507*
H132c10.8956 (3)0.7152 (5)0.06693 (8)0.0507*
H121c10.84162 (19)0.8690 (5)0.08735 (10)0.0507*
H122c10.8966 (3)1.0385 (5)0.09286 (8)0.0507*
H111c10.8999 (3)0.5272 (5)0.09309 (8)0.0507*
H112c10.95464 (19)0.6974 (5)0.09866 (10)0.0507*
H101c10.9003 (3)0.8506 (5)0.11900 (8)0.0507*
H102c10.84546 (19)0.6808 (5)0.11343 (10)0.0507*
H91c10.9035 (3)0.3393 (5)0.11930 (8)0.0507*
H92c10.95834 (19)0.5090 (5)0.12485 (10)0.0507*
H81c10.84906 (19)0.4946 (5)0.13959 (10)0.0507*
H82c10.9039 (3)0.6643 (5)0.14514 (8)0.0507*
H71c10.96176 (19)0.3226 (5)0.15113 (10)0.0507*
H72c10.9069 (3)0.1529 (5)0.14558 (8)0.0507*
H61c10.85228 (19)0.3095 (5)0.16578 (10)0.0507*
H62c10.9071 (3)0.4796 (5)0.17132 (8)0.0507*
H51c10.96489 (19)0.1380 (5)0.17742 (10)0.0507*
H52c10.9099 (3)0.0316 (5)0.17193 (8)0.0507*
H41c10.85541 (19)0.1276 (5)0.19208 (10)0.0507*
H42c10.9104 (3)0.2971 (5)0.19757 (8)0.0507*
H31c10.9188 (4)0.2125 (5)0.19744 (8)0.0507*
H32c10.96707 (19)0.0293 (5)0.20525 (10)0.0507*
H21c10.8967 (4)0.0927 (5)0.22326 (8)0.0507*
H22c10.85246 (19)0.1110 (5)0.21603 (10)0.0507*
H3110.9634 (3)0.0330 (5)0.24791 (7)0.0507*
H3210.9607 (3)0.1643 (5)0.26169 (7)0.0507*
O1a20.18954 (10)0.7680 (3)0.26253 (4)0.0253*
C1a20.23039 (9)0.9073 (2)0.26927 (3)0.0253*
C2a20.27411 (9)0.7650 (3)0.27895 (3)0.0253*
O2a20.2324 (3)1.1184 (3)0.26769 (8)0.0253*
C3a20.24458 (11)0.5530 (3)0.28597 (2)0.0253*
C4a20.24367 (12)0.5849 (3)0.30343 (2)0.0253*
C5a20.26073 (12)0.3552 (3)0.31166 (2)0.0253*
C6a20.26044 (12)0.3897 (3)0.32912 (2)0.0253*
C7a20.27643 (12)0.1591 (3)0.33737 (2)0.0253*
C8a20.27802 (8)0.1944 (3)0.35483 (2)0.0253*
C9a20.2636 (2)0.0343 (3)0.36252 (2)0.0253*
C10a20.2602 (3)0.0586 (3)0.37761 (2)0.0253*
C11a20.25554 (12)0.2896 (3)0.38600 (2)0.0253*
C12a20.28272 (8)0.2589 (3)0.40235 (2)0.0253*
C13a20.27452 (12)0.4819 (3)0.41183 (2)0.0253*
C14a20.28999 (8)0.4306 (3)0.42888 (2)0.0253*
C15a20.27888 (12)0.6480 (3)0.43868 (2)0.0253*
C16a20.29054 (13)0.5888 (3)0.45579 (2)0.0253*
C17a20.28315 (13)0.8086 (3)0.46568 (2)0.0253*
C18a20.29526 (13)0.7484 (4)0.48276 (2)0.0253*
C120.14357 (9)0.8827 (3)0.25278 (3)0.0253*
C220.10142 (8)0.7003 (3)0.24621 (2)0.0253*
O1b20.06128 (11)0.6318 (3)0.25790 (3)0.0253*
C1b20.0683 (2)0.4171 (3)0.264108 (18)0.0253*
C2b20.06606 (13)0.4265 (3)0.28144 (2)0.0253*
O2b20.0764 (4)0.2400 (4)0.25684 (4)0.0253*
C3b20.07406 (12)0.1793 (3)0.28826 (2)0.0253*
C4b20.07159 (12)0.1900 (3)0.30580 (2)0.0253*
C5b20.07973 (12)0.0562 (3)0.31276 (2)0.0253*
C6b20.07677 (12)0.0423 (3)0.33028 (2)0.0253*
C7b20.08533 (12)0.2865 (3)0.33750 (2)0.0253*
C8b20.08117 (8)0.2683 (3)0.35498 (2)0.0253*
C9b20.09013 (12)0.5103 (3)0.36252 (2)0.0253*
C10b20.08634 (12)0.4867 (3)0.37997 (2)0.0253*
C11b20.09576 (12)0.7256 (3)0.38788 (2)0.0253*
C12b20.09088 (8)0.6968 (3)0.40527 (2)0.0253*
C13b20.09980 (12)0.9337 (3)0.41346 (2)0.0253*
C14b20.09190 (8)0.9037 (3)0.43072 (2)0.0253*
C15b20.10362 (12)1.1374 (3)0.43911 (2)0.0253*
C16b20.09808 (12)1.1055 (4)0.45646 (2)0.0253*
C320.06795 (9)0.7973 (3)0.23214 (2)0.0253*
O1c20.09355 (10)0.7130 (4)0.21808 (2)0.0253*
C1c20.05699 (8)0.6359 (3)0.20663 (2)0.0253*
C2c20.08339 (9)0.4354 (3)0.19806 (2)0.0253*
O2c20.01178 (11)0.7306 (4)0.20265 (6)0.0253*
C3c20.04745 (9)0.3875 (3)0.18301 (2)0.0253*
C4c20.08384 (9)0.2548 (3)0.17171 (2)0.0253*
C5c20.04707 (9)0.2009 (3)0.15688 (2)0.0253*
C6c20.08284 (9)0.0651 (3)0.14558 (2)0.0253*
C7c20.04558 (9)0.0110 (3)0.13083 (2)0.0253*
C8c20.08110 (9)0.1233 (3)0.11941 (2)0.0253*
C9c20.04347 (9)0.1766 (3)0.10472 (2)0.0253*
C10c20.07865 (9)0.3109 (3)0.09321 (2)0.0253*
C11c20.04071 (9)0.3635 (3)0.07855 (2)0.0253*
C12c20.07551 (9)0.4978 (3)0.06696 (2)0.0253*
C13c20.03737 (9)0.5491 (3)0.05231 (2)0.0253*
C14c20.07200 (9)0.6831 (3)0.04066 (2)0.0253*
C15c20.03383 (9)0.7332 (3)0.02600 (2)0.0253*
C16c20.06853 (7)0.8666 (4)0.01435 (3)0.0253*
H181a20.3361 (2)0.6887 (5)0.48449 (10)0.0507*
H182a20.2674 (3)0.6233 (5)0.48584 (9)0.0507*
H183a20.2902 (3)0.8937 (5)0.48918 (7)0.0507*
H171a20.3111 (3)0.9337 (5)0.46262 (9)0.0507*
H172a20.2424 (2)0.8691 (5)0.46399 (10)0.0507*
H161a20.2624 (3)0.4643 (5)0.45883 (9)0.0507*
H162a20.3312 (2)0.5276 (5)0.45756 (10)0.0507*
H151a20.3053 (3)0.7793 (5)0.43577 (9)0.0507*
H152a20.23741 (19)0.6992 (5)0.43676 (10)0.0507*
H141a20.2655 (3)0.2962 (5)0.43231 (9)0.0507*
H142a20.33208 (19)0.3857 (5)0.43026 (10)0.0507*
H131a20.3005 (3)0.6097 (5)0.40817 (9)0.0507*
H132a20.23300 (19)0.5344 (5)0.41047 (10)0.0507*
H121a20.2642 (3)0.1211 (5)0.40744 (8)0.0507*
H122a20.32533 (19)0.2277 (5)0.40176 (10)0.0507*
H111a20.2774 (3)0.4117 (5)0.38040 (7)0.0507*
H112a20.21384 (19)0.3418 (5)0.38638 (10)0.0507*
H101a20.2550 (7)0.0899 (5)0.38374 (7)0.0507*
H91a20.2664 (6)0.1826 (5)0.35625 (7)0.0507*
H81a20.2488 (2)0.3174 (5)0.35735 (9)0.0507*
H82a20.3178 (2)0.2475 (5)0.35871 (9)0.0507*
H71a20.3166 (2)0.1121 (5)0.33455 (9)0.0507*
H72a20.2482 (3)0.0316 (5)0.33412 (9)0.0507*
H61a20.2205 (2)0.4365 (5)0.33186 (9)0.0507*
H62a20.2889 (3)0.5165 (5)0.33249 (9)0.0507*
H51a20.3010 (2)0.3112 (5)0.30893 (9)0.0507*
H52a20.2329 (3)0.2262 (5)0.30829 (9)0.0507*
H41a20.2031 (2)0.6270 (5)0.30604 (9)0.0507*
H42a20.2710 (3)0.7147 (5)0.30696 (9)0.0507*
H31a20.20366 (19)0.5398 (5)0.28137 (9)0.0507*
H32a20.2665 (3)0.4053 (5)0.28368 (9)0.0507*
H21a20.3054 (2)0.7079 (5)0.27231 (7)0.0507*
H22a20.2918 (3)0.8666 (5)0.28749 (6)0.0507*
H1120.1224 (3)0.9986 (5)0.25917 (7)0.0507*
H1220.1613 (3)0.9685 (5)0.24409 (6)0.0507*
H161b20.1284 (2)0.9913 (5)0.46065 (9)0.0507*
H162b20.0585 (2)1.0425 (5)0.45834 (9)0.0507*
H163b20.1038 (3)1.2618 (5)0.46181 (8)0.0507*
H151b20.1439 (2)1.1926 (5)0.43722 (9)0.0507*
H152b20.0748 (2)1.2585 (5)0.43505 (9)0.0507*
H141b20.0511 (2)0.8516 (5)0.43225 (9)0.0507*
H142b20.1198 (3)0.7809 (5)0.43505 (9)0.0507*
H131b20.1401 (2)0.9931 (5)0.41194 (10)0.0507*
H132b20.0707 (2)1.0506 (5)0.40899 (9)0.0507*
H121b20.0514 (2)0.6336 (5)0.40727 (9)0.0507*
H122b20.1213 (2)0.5826 (5)0.40940 (9)0.0507*
H111b20.0655 (2)0.8401 (5)0.38368 (9)0.0507*
H112b20.1354 (2)0.7868 (5)0.38584 (9)0.0507*
H101b20.1169 (2)0.3732 (5)0.38413 (9)0.0507*
H102b20.0470 (2)0.4246 (5)0.38221 (9)0.0507*
H91b20.1293 (2)0.5737 (5)0.36023 (9)0.0507*
H92b20.0592 (2)0.6215 (5)0.35829 (9)0.0507*
H81b20.0419 (2)0.2060 (5)0.35727 (9)0.0507*
H82b20.1119 (2)0.1573 (5)0.35933 (9)0.0507*
H71b20.1246 (2)0.3491 (5)0.33518 (9)0.0507*
H72b20.0544 (2)0.3962 (5)0.33309 (9)0.0507*
H61b20.0379 (2)0.0211 (5)0.33280 (9)0.0507*
H62b20.1080 (2)0.0664 (5)0.33463 (9)0.0507*
H51b20.1186 (2)0.1204 (5)0.31020 (9)0.0507*
H52b20.0482 (2)0.1633 (5)0.30836 (9)0.0507*
H41b20.1032 (2)0.2965 (5)0.31020 (9)0.0507*
H42b20.0329 (2)0.2543 (5)0.30846 (9)0.0507*
H31b20.0423 (2)0.0733 (5)0.28384 (9)0.0507*
H32b20.1127 (2)0.1148 (5)0.28558 (9)0.0507*
H21b20.0979 (2)0.5321 (5)0.28585 (9)0.0507*
H22b20.0275 (2)0.4911 (5)0.28416 (9)0.0507*
H2120.1237 (3)0.5572 (5)0.24313 (9)0.0507*
H161c20.1023 (2)0.7676 (5)0.01149 (9)0.0507*
H162c20.0832 (3)1.0190 (5)0.01906 (8)0.0507*
H163c20.0429 (3)0.9010 (5)0.00483 (6)0.0507*
H151c20.0197 (3)0.5800 (5)0.02131 (8)0.0507*
H152c20.0004 (2)0.8313 (5)0.02869 (9)0.0507*
H141c20.0861 (3)0.8364 (5)0.04535 (8)0.0507*
H142c20.1062 (2)0.5854 (5)0.03796 (9)0.0507*
H131c20.0231 (3)0.3962 (5)0.04759 (8)0.0507*
H132c20.0032 (2)0.6472 (5)0.05503 (9)0.0507*
H121c20.0896 (3)0.6507 (5)0.07170 (8)0.0507*
H122c20.1097 (2)0.4000 (5)0.06425 (9)0.0507*
H111c20.0066 (2)0.4618 (5)0.08128 (9)0.0507*
H112c20.0264 (3)0.2110 (5)0.07379 (8)0.0507*
H101c20.1128 (2)0.2124 (5)0.09051 (9)0.0507*
H102c20.0929 (3)0.4632 (5)0.09801 (8)0.0507*
H91c20.0094 (2)0.2750 (5)0.10741 (9)0.0507*
H92c20.0292 (3)0.0243 (5)0.09992 (8)0.0507*
H81c20.0953 (3)0.2754 (5)0.12424 (8)0.0507*
H82c20.1152 (2)0.0246 (5)0.11674 (9)0.0507*
H71c20.0313 (3)0.1629 (5)0.12598 (8)0.0507*
H72c20.0114 (2)0.0877 (5)0.13347 (9)0.0507*
H61c20.0969 (3)0.0867 (5)0.15048 (8)0.0507*
H62c20.1171 (2)0.1631 (5)0.14294 (9)0.0507*
H51c20.0333 (3)0.3530 (5)0.15197 (8)0.0507*
H52c20.0126 (2)0.1033 (5)0.15944 (9)0.0507*
H41c20.0981 (3)0.1030 (5)0.17657 (8)0.0507*
H42c20.1179 (2)0.3546 (5)0.16919 (9)0.0507*
H31c20.0127 (2)0.2897 (5)0.18527 (9)0.0507*
H32c20.0342 (3)0.5415 (5)0.17827 (8)0.0507*
H21c20.1241 (2)0.4782 (5)0.19566 (9)0.0507*
H22c20.0842 (4)0.2897 (5)0.20468 (7)0.0507*
H3120.0692 (4)0.9745 (4)0.23241 (10)0.0507*
H3220.02651 (19)0.7433 (5)0.23211 (10)0.0507*
Geometric parameters (Å, º) top
O1a1—C1a11.330 (13)O1a2—C1a21.330 (3)
O1a1—C111.46 (2)O1a2—C121.461 (3)
C1a1—O1a11.330 (13)C1a2—O1a21.330 (3)
C1a1—C2a11.500 (3)C1a2—C2a21.500 (3)
C1a1—O2a11.200 (3)C1a2—O2a21.200 (2)
C2a1—C1a11.500 (3)C2a2—C1a21.500 (3)
C2a1—C3a11.520 (3)C2a2—C3a21.519 (3)
C2a1—H21a11.000 (5)C2a2—H21a21.000 (6)
C2a1—H22a11.000 (4)C2a2—H22a21.000 (5)
O2a1—C1a11.200 (3)O2a2—C1a21.200 (2)
C3a1—C2a11.520 (3)C3a2—C2a21.519 (3)
C3a1—C4a11.520 (2)C3a2—C4a21.519 (3)
C3a1—H31a11.000 (5)C3a2—H31a21.001 (5)
C3a1—H32a11.000 (5)C3a2—H32a20.999 (5)
C4a1—C3a11.520 (2)C4a2—C3a21.519 (3)
C4a1—C5a11.520 (3)C4a2—C5a21.517 (2)
C4a1—H41a11.000 (5)C4a2—H41a21.002 (6)
C4a1—H42a11.000 (5)C4a2—H42a20.999 (5)
C5a1—C4a11.520 (3)C5a2—C4a21.517 (2)
C5a1—C6a11.520 (2)C5a2—C6a21.519 (3)
C5a1—H51a11.000 (5)C5a2—H51a21.000 (6)
C5a1—H52a11.000 (5)C5a2—H52a21.000 (5)
C6a1—C5a11.520 (2)C6a2—C5a21.519 (3)
C6a1—C7a11.520 (3)C6a2—C7a21.517 (2)
C6a1—H61a11.000 (5)C6a2—H61a20.997 (6)
C6a1—H62a11.000 (5)C6a2—H62a21.001 (5)
C7a1—C6a11.520 (3)C7a2—C6a21.517 (2)
C7a1—C8a11.521 (2)C7a2—C8a21.518 (3)
C7a1—H71a11.000 (5)C7a2—H71a21.005 (6)
C7a1—H72a11.000 (5)C7a2—H72a20.998 (5)
C8a1—C7a11.521 (2)C8a2—C7a21.518 (3)
C8a1—C9a11.500 (3)C8a2—C9a21.497 (3)
C8a1—H81a11.000 (5)C8a2—H81a20.999 (5)
C8a1—H82a11.000 (5)C8a2—H82a21.001 (5)
C9a1—C8a11.500 (3)C9a2—C8a21.497 (3)
C9a1—C10a11.320 (3)C9a2—C10a21.316 (3)
C9a1—H91a11.000 (6)C9a2—H91a21.000 (5)
C10a1—C9a11.320 (3)C10a2—C9a21.316 (3)
C10a1—C11a11.500 (3)C10a2—C11a21.498 (2)
C10a1—H101a11.000 (5)C10a2—H101a21.001 (5)
C11a1—C10a11.500 (3)C11a2—C10a21.498 (2)
C11a1—C12a11.520 (3)C11a2—C12a21.517 (3)
C11a1—H111a11.000 (5)C11a2—H111a20.995 (6)
C11a1—H112a11.000 (4)C11a2—H112a21.005 (5)
C12a1—C11a11.520 (3)C12a2—C11a21.517 (3)
C12a1—C13a11.521 (3)C12a2—C13a21.518 (2)
C12a1—H121a11.000 (5)C12a2—H121a21.001 (5)
C12a1—H122a11.000 (4)C12a2—H122a20.999 (5)
C13a1—C12a11.521 (3)C13a2—C12a21.518 (2)
C13a1—C14a11.521 (3)C13a2—C14a21.520 (3)
C13a1—H131a11.000 (5)C13a2—H131a21.000 (5)
C13a1—H132a11.000 (4)C13a2—H132a20.999 (5)
C14a1—C13a11.521 (3)C14a2—C13a21.520 (3)
C14a1—C15a11.521 (3)C14a2—C15a21.520 (2)
C14a1—H141a11.000 (5)C14a2—H141a21.000 (5)
C14a1—H142a11.000 (4)C14a2—H142a21.000 (5)
C15a1—C14a11.521 (3)C15a2—C14a21.520 (2)
C15a1—C16a11.521 (3)C15a2—C16a21.521 (3)
C15a1—H151a11.000 (5)C15a2—H151a21.000 (5)
C15a1—H152a11.000 (4)C15a2—H152a21.000 (5)
C16a1—C15a11.521 (3)C16a2—C15a21.521 (3)
C16a1—C17a11.521 (3)C16a2—C17a21.520 (2)
C16a1—H161a11.000 (5)C16a2—H161a21.000 (5)
C16a1—H162a11.000 (4)C16a2—H162a21.000 (5)
C17a1—C16a11.521 (3)C17a2—C16a21.520 (2)
C17a1—C18a11.520 (3)C17a2—C18a21.521 (3)
C17a1—H171a11.000 (5)C17a2—H171a21.000 (5)
C17a1—H172a11.000 (4)C17a2—H172a21.000 (5)
C18a1—C17a11.520 (3)C18a2—C17a21.521 (3)
C18a1—H181a11.000 (4)C18a2—H181a21.000 (5)
C18a1—H182a11.000 (5)C18a2—H182a21.000 (5)
C18a1—H183a11.000 (6)C18a2—H183a21.000 (5)
C11—O1a11.46 (2)C12—O1a21.461 (3)
C11—C211.501 (3)C12—C221.501 (3)
C11—H1111.000 (5)C12—H1121.000 (6)
C11—H1211.000 (5)C12—H1221.000 (6)
C21—C111.501 (3)C22—C121.501 (3)
C21—O1b11.461 (3)C22—O1b21.460 (3)
C21—C311.500 (3)C22—C321.500 (3)
C21—H2111.000 (4)C22—H2121.000 (5)
O1b1—C211.461 (3)O1b2—C221.460 (3)
O1b1—C1b11.331 (3)O1b2—C1b21.330 (2)
C1b1—O1b11.331 (3)C1b2—O1b21.330 (2)
C1b1—C2b11.501 (3)C1b2—C2b21.500 (2)
C1b1—O2b11.200 (4)C1b2—O2b21.200 (3)
C2b1—C1b11.501 (3)C2b2—C1b21.500 (2)
C2b1—C3b11.520 (3)C2b2—C3b21.520 (2)
C2b1—H21b11.000 (5)C2b2—H21b21.000 (5)
C2b1—H22b11.000 (5)C2b2—H22b21.000 (6)
O2b1—C1b11.200 (4)O2b2—C1b21.200 (3)
C3b1—C2b11.520 (3)C3b2—C2b21.520 (2)
C3b1—C4b11.520 (3)C3b2—C4b21.520 (3)
C3b1—H31b11.000 (5)C3b2—H31b21.000 (5)
C3b1—H32b11.000 (5)C3b2—H32b21.000 (6)
C4b1—C3b11.520 (3)C4b2—C3b21.520 (3)
C4b1—C5b11.520 (3)C4b2—C5b21.520 (2)
C4b1—H41b11.000 (5)C4b2—H41b21.000 (5)
C4b1—H42b11.000 (4)C4b2—H42b21.000 (6)
C5b1—C4b11.520 (3)C5b2—C4b21.520 (2)
C5b1—C6b11.520 (3)C5b2—C6b21.519 (3)
C5b1—H51b11.000 (4)C5b2—H51b21.000 (6)
C5b1—H52b11.000 (5)C5b2—H52b21.000 (5)
C6b1—C5b11.520 (3)C6b2—C5b21.519 (3)
C6b1—C7b11.521 (3)C6b2—C7b21.520 (2)
C6b1—H61b11.000 (4)C6b2—H61b21.000 (5)
C6b1—H62b11.000 (5)C6b2—H62b21.000 (5)
C7b1—C6b11.521 (3)C7b2—C6b21.520 (2)
C7b1—C8b11.520 (3)C7b2—C8b21.520 (3)
C7b1—H71b11.000 (4)C7b2—H71b21.000 (5)
C7b1—H72b11.000 (5)C7b2—H72b21.000 (5)
C8b1—C7b11.520 (3)C8b2—C7b21.520 (3)
C8b1—C9b11.520 (3)C8b2—C9b21.520 (2)
C8b1—H81b11.000 (4)C8b2—H81b20.999 (5)
C8b1—H82b11.000 (5)C8b2—H82b21.000 (5)
C9b1—C8b11.520 (3)C9b2—C8b21.520 (2)
C9b1—C10b11.520 (3)C9b2—C10b21.520 (3)
C9b1—H91b11.000 (4)C9b2—H91b21.000 (5)
C9b1—H92b11.000 (5)C9b2—H92b21.000 (5)
C10b1—C9b11.520 (3)C10b2—C9b21.520 (3)
C10b1—C11b11.520 (3)C10b2—C11b21.520 (2)
C10b1—H101b11.000 (5)C10b2—H101b21.000 (5)
C10b1—H102b11.000 (4)C10b2—H102b21.000 (5)
C11b1—C10b11.520 (3)C11b2—C10b21.520 (2)
C11b1—C12b11.521 (3)C11b2—C12b21.520 (3)
C11b1—H111b11.000 (5)C11b2—H111b21.000 (5)
C11b1—H112b11.000 (4)C11b2—H112b21.000 (5)
C12b1—C11b11.521 (3)C12b2—C11b21.520 (3)
C12b1—C13b11.521 (3)C12b2—C13b21.520 (2)
C12b1—H121b11.000 (4)C12b2—H121b21.000 (5)
C12b1—H122b11.000 (5)C12b2—H122b21.000 (5)
C13b1—C12b11.521 (3)C13b2—C12b21.520 (2)
C13b1—C14b11.521 (3)C13b2—C14b21.521 (3)
C13b1—H131b11.000 (4)C13b2—H131b21.000 (5)
C13b1—H132b11.000 (5)C13b2—H132b21.000 (5)
C14b1—C13b11.521 (3)C14b2—C13b21.521 (3)
C14b1—C15b11.521 (3)C14b2—C15b21.520 (2)
C14b1—H141b11.000 (4)C14b2—H141b21.000 (5)
C14b1—H142b11.000 (5)C14b2—H142b21.000 (5)
C15b1—C14b11.521 (3)C15b2—C14b21.520 (2)
C15b1—C16b11.521 (3)C15b2—C16b21.520 (3)
C15b1—H151b11.000 (4)C15b2—H151b21.000 (5)
C15b1—H152b11.000 (5)C15b2—H152b21.000 (5)
C16b1—C15b11.521 (3)C16b2—C15b21.520 (3)
C16b1—H161b11.000 (5)C16b2—H161b21.000 (5)
C16b1—H162b11.000 (4)C16b2—H162b21.000 (5)
C16b1—H163b11.000 (5)C16b2—H163b21.000 (4)
C31—C211.500 (3)C32—C221.500 (3)
C31—O1c11.460 (3)C32—O1c21.460 (3)
C31—H3111.000 (6)C32—H3121.000 (3)
C31—H3211.000 (5)C32—H3221.000 (5)
O1c1—C311.460 (3)O1c2—C321.460 (3)
O1c1—C1c11.330 (3)O1c2—C1c21.330 (3)
C1c1—O1c11.330 (3)C1c2—O1c21.330 (3)
C1c1—C2c11.500 (3)C1c2—C2c21.500 (3)
C1c1—O2c11.200 (3)C1c2—O2c21.200 (3)
C2c1—C1c11.500 (3)C2c2—C1c21.500 (3)
C2c1—C3c11.520 (3)C2c2—C3c21.520 (3)
C2c1—H21c11.000 (4)C2c2—H21c21.000 (5)
C2c1—H22c11.000 (5)C2c2—H22c21.000 (4)
O2c1—C1c11.200 (3)O2c2—C1c21.200 (3)
C3c1—C2c11.520 (3)C3c2—C2c21.520 (3)
C3c1—C4c11.520 (3)C3c2—C4c21.520 (3)
C3c1—H31c11.000 (4)C3c2—H31c21.000 (5)
C3c1—H32c11.000 (5)C3c2—H32c21.000 (5)
C4c1—C3c11.520 (3)C4c2—C3c21.520 (3)
C4c1—C5c11.520 (3)C4c2—C5c21.520 (3)
C4c1—H41c11.000 (5)C4c2—H41c21.000 (5)
C4c1—H42c11.000 (4)C4c2—H42c21.000 (5)
C5c1—C4c11.520 (3)C5c2—C4c21.520 (3)
C5c1—C6c11.520 (3)C5c2—C6c21.520 (3)
C5c1—H51c11.000 (5)C5c2—H51c21.000 (5)
C5c1—H52c11.000 (4)C5c2—H52c21.000 (5)
C6c1—C5c11.520 (3)C6c2—C5c21.520 (3)
C6c1—C7c11.520 (3)C6c2—C7c21.520 (3)
C6c1—H61c11.000 (5)C6c2—H61c21.000 (5)
C6c1—H62c11.000 (4)C6c2—H62c21.000 (5)
C7c1—C6c11.520 (3)C7c2—C6c21.520 (3)
C7c1—C8c11.520 (3)C7c2—C8c21.520 (3)
C7c1—H71c11.000 (5)C7c2—H71c21.000 (5)
C7c1—H72c11.000 (4)C7c2—H72c21.000 (5)
C8c1—C7c11.520 (3)C8c2—C7c21.520 (3)
C8c1—C9c11.520 (3)C8c2—C9c21.520 (3)
C8c1—H81c11.000 (5)C8c2—H81c21.000 (5)
C8c1—H82c11.000 (4)C8c2—H82c21.000 (5)
C9c1—C8c11.520 (3)C9c2—C8c21.520 (3)
C9c1—C10c11.520 (3)C9c2—C10c21.520 (3)
C9c1—H91c11.000 (4)C9c2—H91c21.000 (5)
C9c1—H92c11.000 (5)C9c2—H92c21.000 (5)
C10c1—C9c11.520 (3)C10c2—C9c21.520 (3)
C10c1—C11c11.520 (3)C10c2—C11c21.521 (3)
C10c1—H101c11.000 (4)C10c2—H101c21.000 (5)
C10c1—H102c11.000 (5)C10c2—H102c21.000 (5)
C11c1—C10c11.520 (3)C11c2—C10c21.521 (3)
C11c1—C12c11.520 (3)C11c2—C12c21.521 (3)
C11c1—H111c11.000 (4)C11c2—H111c21.000 (5)
C11c1—H112c11.000 (5)C11c2—H112c21.000 (5)
C12c1—C11c11.520 (3)C12c2—C11c21.521 (3)
C12c1—C13c11.520 (3)C12c2—C13c21.521 (3)
C12c1—H121c11.000 (5)C12c2—H121c21.000 (5)
C12c1—H122c11.000 (4)C12c2—H122c21.000 (5)
C13c1—C12c11.520 (3)C13c2—C12c21.521 (3)
C13c1—C14c11.520 (3)C13c2—C14c21.521 (3)
C13c1—H131c11.000 (5)C13c2—H131c21.000 (5)
C13c1—H132c11.000 (4)C13c2—H132c21.000 (5)
C14c1—C13c11.520 (3)C14c2—C13c21.521 (3)
C14c1—C15c11.521 (3)C14c2—C15c21.521 (3)
C14c1—H141c11.000 (5)C14c2—H141c21.000 (5)
C14c1—H142c11.000 (4)C14c2—H142c21.000 (5)
C15c1—C14c11.521 (3)C15c2—C14c21.521 (3)
C15c1—C16c11.520 (3)C15c2—C16c21.520 (3)
C15c1—H151c11.000 (5)C15c2—H151c21.000 (5)
C15c1—H152c11.000 (4)C15c2—H152c21.000 (5)
C16c1—C15c11.520 (3)C16c2—C15c21.520 (3)
C16c1—H161c11.000 (5)C16c2—H161c21.000 (5)
C16c1—H162c11.000 (5)C16c2—H162c21.000 (5)
C16c1—H163c11.000 (6)C16c2—H163c21.000 (6)
H181a1—C18a11.000 (4)H181a2—C18a21.000 (5)
H182a1—C18a11.000 (5)H182a2—C18a21.000 (5)
H183a1—C18a11.000 (6)H183a2—C18a21.000 (5)
H171a1—C17a11.000 (5)H171a2—C17a21.000 (5)
H172a1—C17a11.000 (4)H172a2—C17a21.000 (5)
H161a1—C16a11.000 (5)H161a2—C16a21.000 (5)
H162a1—C16a11.000 (4)H162a2—C16a21.000 (5)
H151a1—C15a11.000 (5)H151a2—C15a21.000 (5)
H152a1—C15a11.000 (4)H152a2—C15a21.000 (5)
H141a1—C14a11.000 (5)H141a2—C14a21.000 (5)
H142a1—C14a11.000 (4)H142a2—C14a21.000 (5)
H131a1—C13a11.000 (5)H131a2—C13a21.000 (5)
H132a1—C13a11.000 (4)H132a2—C13a20.999 (5)
H121a1—C12a11.000 (5)H121a2—C12a21.001 (5)
H122a1—C12a11.000 (4)H122a2—C12a20.999 (5)
H111a1—C11a11.000 (5)H111a2—C11a20.995 (6)
H112a1—C11a11.000 (4)H112a2—C11a21.005 (5)
H101a1—C10a11.000 (5)H101a2—C10a21.001 (5)
H91a1—C9a11.000 (6)H91a2—C9a21.000 (5)
H81a1—C8a11.000 (5)H81a2—C8a20.999 (5)
H82a1—C8a11.000 (5)H82a2—C8a21.001 (5)
H71a1—C7a11.000 (5)H71a2—C7a21.005 (6)
H72a1—C7a11.000 (5)H72a2—C7a20.998 (5)
H61a1—C6a11.000 (5)H61a2—C6a20.997 (6)
H62a1—C6a11.000 (5)H62a2—C6a21.001 (5)
H51a1—C5a11.000 (5)H51a2—C5a21.000 (6)
H52a1—C5a11.000 (5)H52a2—C5a21.000 (5)
H41a1—C4a11.000 (5)H41a2—C4a21.002 (6)
H42a1—C4a11.000 (5)H42a2—C4a20.999 (5)
H31a1—C3a11.000 (5)H31a2—C3a21.001 (5)
H32a1—C3a11.000 (5)H32a2—C3a20.999 (5)
H21a1—C2a11.000 (5)H21a2—C2a21.000 (6)
H22a1—C2a11.000 (4)H22a2—C2a21.000 (5)
H111—C111.000 (5)H112—C121.000 (6)
H121—C111.000 (5)H122—C121.000 (6)
H161b1—C16b11.000 (5)H161b2—C16b21.000 (5)
H162b1—C16b11.000 (4)H162b2—C16b21.000 (5)
H163b1—C16b11.000 (5)H163b2—C16b21.000 (4)
H151b1—C15b11.000 (4)H151b2—C15b21.000 (5)
H152b1—C15b11.000 (5)H152b2—C15b21.000 (5)
H141b1—C14b11.000 (4)H141b2—C14b21.000 (5)
H142b1—C14b11.000 (5)H142b2—C14b21.000 (5)
H131b1—C13b11.000 (4)H131b2—C13b21.000 (5)
H132b1—C13b11.000 (5)H132b2—C13b21.000 (5)
H121b1—C12b11.000 (4)H121b2—C12b21.000 (5)
H122b1—C12b11.000 (5)H122b2—C12b21.000 (5)
H111b1—C11b11.000 (5)H111b2—C11b21.000 (5)
H112b1—C11b11.000 (4)H112b2—C11b21.000 (5)
H101b1—C10b11.000 (5)H101b2—C10b21.000 (5)
H102b1—C10b11.000 (4)H102b2—C10b21.000 (5)
H91b1—C9b11.000 (4)H91b2—C9b21.000 (5)
H92b1—C9b11.000 (5)H92b2—C9b21.000 (5)
H81b1—C8b11.000 (4)H81b2—C8b20.999 (5)
H82b1—C8b11.000 (5)H82b2—C8b21.000 (5)
H71b1—C7b11.000 (4)H71b2—C7b21.000 (5)
H72b1—C7b11.000 (5)H72b2—C7b21.000 (5)
H61b1—C6b11.000 (4)H61b2—C6b21.000 (5)
H62b1—C6b11.000 (5)H62b2—C6b21.000 (5)
H51b1—C5b11.000 (4)H51b2—C5b21.000 (6)
H52b1—C5b11.000 (5)H52b2—C5b21.000 (5)
H41b1—C4b11.000 (5)H41b2—C4b21.000 (5)
H42b1—C4b11.000 (4)H42b2—C4b21.000 (6)
H31b1—C3b11.000 (5)H31b2—C3b21.000 (5)
H32b1—C3b11.000 (5)H32b2—C3b21.000 (6)
H21b1—C2b11.000 (5)H21b2—C2b21.000 (5)
H22b1—C2b11.000 (5)H22b2—C2b21.000 (6)
H211—C211.000 (4)H212—C221.000 (5)
H161c1—C16c11.000 (5)H161c2—C16c21.000 (5)
H162c1—C16c11.000 (5)H162c2—C16c21.000 (5)
H163c1—C16c11.000 (6)H163c2—C16c21.000 (6)
H151c1—C15c11.000 (5)H151c2—C15c21.000 (5)
H152c1—C15c11.000 (4)H152c2—C15c21.000 (5)
H141c1—C14c11.000 (5)H141c2—C14c21.000 (5)
H142c1—C14c11.000 (4)H142c2—C14c21.000 (5)
H131c1—C13c11.000 (5)H131c2—C13c21.000 (5)
H132c1—C13c11.000 (4)H132c2—C13c21.000 (5)
H121c1—C12c11.000 (5)H121c2—C12c21.000 (5)
H122c1—C12c11.000 (4)H122c2—C12c21.000 (5)
H111c1—C11c11.000 (4)H111c2—C11c21.000 (5)
H112c1—C11c11.000 (5)H112c2—C11c21.000 (5)
H101c1—C10c11.000 (4)H101c2—C10c21.000 (5)
H102c1—C10c11.000 (5)H102c2—C10c21.000 (5)
H91c1—C9c11.000 (4)H91c2—C9c21.000 (5)
H92c1—C9c11.000 (5)H92c2—C9c21.000 (5)
H81c1—C8c11.000 (5)H81c2—C8c21.000 (5)
H82c1—C8c11.000 (4)H82c2—C8c21.000 (5)
H71c1—C7c11.000 (5)H71c2—C7c21.000 (5)
H72c1—C7c11.000 (4)H72c2—C7c21.000 (5)
H61c1—C6c11.000 (5)H61c2—C6c21.000 (5)
H62c1—C6c11.000 (4)H62c2—C6c21.000 (5)
H51c1—C5c11.000 (5)H51c2—C5c21.000 (5)
H52c1—C5c11.000 (4)H52c2—C5c21.000 (5)
H41c1—C4c11.000 (5)H41c2—C4c21.000 (5)
H42c1—C4c11.000 (4)H42c2—C4c21.000 (5)
H31c1—C3c11.000 (4)H31c2—C3c21.000 (5)
H32c1—C3c11.000 (5)H32c2—C3c21.000 (5)
H21c1—C2c11.000 (4)H21c2—C2c21.000 (5)
H22c1—C2c11.000 (5)H22c2—C2c21.000 (4)
H311—C311.000 (6)H312—C321.000 (3)
H321—C311.000 (5)H322—C321.000 (5)
C1a1—O1a1—C11117.1 (6)C1a2—O1a2—C12117.15 (16)
O1a1—C1a1—C2a1111.0 (16)O1a2—C1a2—C2a2110.99 (15)
O1a1—C1a1—O2a1124.5 (16)O1a2—C1a2—O2a2124.5 (4)
C2a1—C1a1—O2a1124.5 (3)C2a2—C1a2—O2a2124.5 (4)
C1a1—C2a1—C3a1109.99 (18)C1a2—C2a2—C3a2110.04 (17)
C1a1—C2a1—H21a1109.4 (3)C1a2—C2a2—H21a2109.5 (4)
C1a1—C2a1—H22a1109.4 (4)C1a2—C2a2—H22a2109.4 (3)
C3a1—C2a1—H21a1109.4 (4)C3a2—C2a2—H21a2109.3 (2)
C3a1—C2a1—H22a1109.4 (5)C3a2—C2a2—H22a2109.2 (3)
H21a1—C2a1—H22a1109.4 (5)H21a2—C2a2—H22a2109.4 (5)
C2a1—C3a1—C4a1109.99 (15)C2a2—C3a2—C4a2109.61 (16)
C2a1—C3a1—H31a1109.4 (5)C2a2—C3a2—H31a2109.4 (3)
C2a1—C3a1—H32a1109.4 (5)C2a2—C3a2—H32a2109.5 (4)
C4a1—C3a1—H31a1109.4 (4)C4a2—C3a2—H31a2109.4 (5)
C4a1—C3a1—H32a1109.4 (4)C4a2—C3a2—H32a2109.4 (5)
H31a1—C3a1—H32a1109.4 (4)H31a2—C3a2—H32a2109.5 (4)
C3a1—C4a1—C5a1109.98 (15)C3a2—C4a2—C5a2110.11 (15)
C3a1—C4a1—H41a1109.4 (4)C3a2—C4a2—H41a2108.7 (5)
C3a1—C4a1—H42a1109.3 (4)C3a2—C4a2—H42a2110.0 (5)
C5a1—C4a1—H41a1109.4 (5)C5a2—C4a2—H41a2108.4 (3)
C5a1—C4a1—H42a1109.4 (5)C5a2—C4a2—H42a2110.1 (4)
H41a1—C4a1—H42a1109.4 (4)H41a2—C4a2—H42a2109.5 (4)
C4a1—C5a1—C6a1110.00 (15)C4a2—C5a2—C6a2109.74 (14)
C4a1—C5a1—H51a1109.4 (5)C4a2—C5a2—H51a2108.5 (3)
C4a1—C5a1—H52a1109.3 (5)C4a2—C5a2—H52a2110.1 (4)
C6a1—C5a1—H51a1109.4 (4)C6a2—C5a2—H51a2109.0 (5)
C6a1—C5a1—H52a1109.3 (4)C6a2—C5a2—H52a2109.9 (5)
H51a1—C5a1—H52a1109.4 (4)H51a2—C5a2—H52a2109.6 (4)
C5a1—C6a1—C7a1109.98 (15)C5a2—C6a2—C7a2109.88 (14)
C5a1—C6a1—H61a1109.3 (4)C5a2—C6a2—H61a2109.2 (5)
C5a1—C6a1—H62a1109.4 (4)C5a2—C6a2—H62a2109.7 (5)
C7a1—C6a1—H61a1109.4 (5)C7a2—C6a2—H61a2108.4 (4)
C7a1—C6a1—H62a1109.4 (5)C7a2—C6a2—H62a2109.9 (4)
H61a1—C6a1—H62a1109.4 (4)H61a2—C6a2—H62a2109.7 (4)
C6a1—C7a1—C8a1110.15 (15)C6a2—C7a2—C8a2110.11 (14)
C6a1—C7a1—H71a1109.4 (5)C6a2—C7a2—H71a2108.2 (3)
C6a1—C7a1—H72a1109.3 (5)C6a2—C7a2—H72a2110.6 (4)
C8a1—C7a1—H71a1109.3 (4)C8a2—C7a2—H71a2108.0 (5)
C8a1—C7a1—H72a1109.3 (4)C8a2—C7a2—H72a2110.4 (5)
H71a1—C7a1—H72a1109.3 (4)H71a2—C7a2—H72a2109.5 (4)
C7a1—C8a1—C9a1109.79 (15)C7a2—C8a2—C9a2109.54 (14)
C7a1—C8a1—H81a1109.5 (4)C7a2—C8a2—H81a2109.3 (5)
C7a1—C8a1—H82a1109.4 (4)C7a2—C8a2—H82a2109.7 (5)
C9a1—C8a1—H81a1109.4 (5)C9a2—C8a2—H81a2109.3 (4)
C9a1—C8a1—H82a1109.4 (5)C9a2—C8a2—H82a2109.5 (4)
H81a1—C8a1—H82a1109.4 (4)H81a2—C8a2—H82a2109.5 (4)
C8a1—C9a1—C10a1125.3 (2)C8a2—C9a2—C10a2123.79 (17)
C8a1—C9a1—H91a1117.0 (4)C8a2—C9a2—H91a2117.2 (5)
C10a1—C9a1—H91a1117.0 (4)C10a2—C9a2—H91a2117.2 (4)
C9a1—C10a1—C11a1124.5 (2)C9a2—C10a2—C11a2125.38 (16)
C9a1—C10a1—H101a1117.1 (4)C9a2—C10a2—H101a2116.8 (4)
C11a1—C10a1—H101a1117.1 (4)C11a2—C10a2—H101a2117.3 (4)
C10a1—C11a1—C12a1110.43 (17)C10a2—C11a2—C12a2108.20 (17)
C10a1—C11a1—H111a1109.3 (5)C10a2—C11a2—H111a2108.3 (4)
C10a1—C11a1—H112a1109.3 (4)C10a2—C11a2—H112a2111.6 (4)
C12a1—C11a1—H111a1109.3 (4)C12a2—C11a2—H111a2109.8 (4)
C12a1—C11a1—H112a1109.3 (4)C12a2—C11a2—H112a2110.0 (5)
H111a1—C11a1—H112a1109.3 (6)H111a2—C11a2—H112a2109.0 (5)
C11a1—C12a1—C13a1109.68 (16)C11a2—C12a2—C13a2110.38 (14)
C11a1—C12a1—H121a1109.4 (4)C11a2—C12a2—H121a2109.5 (4)
C11a1—C12a1—H122a1109.4 (4)C11a2—C12a2—H122a2108.8 (5)
C13a1—C12a1—H121a1109.5 (5)C13a2—C12a2—H121a2109.7 (4)
C13a1—C12a1—H122a1109.4 (4)C13a2—C12a2—H122a2109.2 (3)
H121a1—C12a1—H122a1109.4 (6)H121a2—C12a2—H122a2109.3 (5)
C12a1—C13a1—C14a1110.30 (16)C12a2—C13a2—C14a2109.51 (14)
C12a1—C13a1—H131a1109.3 (5)C12a2—C13a2—H131a2109.3 (4)
C12a1—C13a1—H132a1109.3 (4)C12a2—C13a2—H132a2109.4 (4)
C14a1—C13a1—H131a1109.3 (4)C14a2—C13a2—H131a2109.5 (4)
C14a1—C13a1—H132a1109.4 (4)C14a2—C13a2—H132a2109.5 (5)
H131a1—C13a1—H132a1109.3 (6)H131a2—C13a2—H132a2109.6 (4)
C13a1—C14a1—C15a1109.98 (16)C13a2—C14a2—C15a2110.35 (14)
C13a1—C14a1—H141a1109.4 (4)C13a2—C14a2—H141a2109.2 (4)
C13a1—C14a1—H142a1109.3 (4)C13a2—C14a2—H142a2109.3 (5)
C15a1—C14a1—H141a1109.4 (5)C15a2—C14a2—H141a2109.3 (4)
C15a1—C14a1—H142a1109.4 (4)C15a2—C14a2—H142a2109.4 (4)
H141a1—C14a1—H142a1109.3 (6)H141a2—C14a2—H142a2109.3 (4)
C14a1—C15a1—C16a1110.11 (16)C14a2—C15a2—C16a2109.72 (14)
C14a1—C15a1—H151a1109.4 (5)C14a2—C15a2—H151a2109.4 (4)
C14a1—C15a1—H152a1109.4 (4)C14a2—C15a2—H152a2109.4 (4)
C16a1—C15a1—H151a1109.3 (4)C16a2—C15a2—H151a2109.4 (5)
C16a1—C15a1—H152a1109.3 (4)C16a2—C15a2—H152a2109.5 (5)
H151a1—C15a1—H152a1109.3 (6)H151a2—C15a2—H152a2109.4 (4)
C15a1—C16a1—C17a1110.12 (17)C15a2—C16a2—C17a2110.28 (14)
C15a1—C16a1—H161a1109.4 (4)C15a2—C16a2—H161a2109.3 (5)
C15a1—C16a1—H162a1109.4 (4)C15a2—C16a2—H162a2109.4 (5)
C17a1—C16a1—H161a1109.3 (5)C17a2—C16a2—H161a2109.2 (4)
C17a1—C16a1—H162a1109.3 (4)C17a2—C16a2—H162a2109.4 (4)
H161a1—C16a1—H162a1109.3 (6)H161a2—C16a2—H162a2109.3 (4)
C16a1—C17a1—C18a1109.98 (17)C16a2—C17a2—C18a2109.97 (15)
C16a1—C17a1—H171a1109.4 (5)C16a2—C17a2—H171a2109.4 (4)
C16a1—C17a1—H172a1109.4 (4)C16a2—C17a2—H172a2109.4 (4)
C18a1—C17a1—H171a1109.4 (4)C18a2—C17a2—H171a2109.3 (5)
C18a1—C17a1—H172a1109.3 (4)C18a2—C17a2—H172a2109.4 (5)
H171a1—C17a1—H172a1109.4 (6)H171a2—C17a2—H172a2109.4 (4)
C17a1—C18a1—H181a1109.5 (4)C17a2—C18a2—H181a2109.5 (5)
C17a1—C18a1—H182a1109.5 (4)C17a2—C18a2—H182a2109.5 (5)
C17a1—C18a1—H183a1109.5 (3)C17a2—C18a2—H183a2109.5 (4)
H181a1—C18a1—H182a1109.5 (6)H181a2—C18a2—H182a2109.5 (4)
H181a1—C18a1—H183a1109.5 (5)H181a2—C18a2—H183a2109.5 (6)
H182a1—C18a1—H183a1109.4 (6)H182a2—C18a2—H183a2109.4 (6)
O1a1—C11—C21110.1 (4)O1a2—C12—C22109.96 (14)
O1a1—C11—H111109.3 (11)O1a2—C12—H112109.4 (4)
O1a1—C11—H121109.3 (14)O1a2—C12—H122109.4 (4)
C21—C11—H111109.4 (3)C22—C12—H112109.4 (4)
C21—C11—H121109.3 (5)C22—C12—H122109.4 (4)
H111—C11—H121109.3 (6)H112—C12—H122109.4 (4)
C11—C21—O1b1110.1 (2)C12—C22—O1b2109.95 (16)
C11—C21—C31109.89 (15)C12—C22—C32110.04 (15)
C11—C21—H211108.9 (5)C12—C22—H212109.0 (4)
O1b1—C21—C31110.19 (19)O1b2—C22—C32109.93 (16)
O1b1—C21—H211108.9 (4)O1b2—C22—H212109.0 (4)
C31—C21—H211108.9 (5)C32—C22—H212108.9 (4)
C21—O1b1—C1b1117.0 (2)C22—O1b2—C1b2117.0 (2)
O1b1—C1b1—C2b1111.17 (19)O1b2—C1b2—C2b2111.00 (16)
O1b1—C1b1—O2b1124.4 (3)O1b2—C1b2—O2b2124.5 (2)
C2b1—C1b1—O2b1124.4 (2)C2b2—C1b2—O2b2124.47 (19)
C1b1—C2b1—C3b1109.88 (16)C1b2—C2b2—C3b2110.03 (14)
C1b1—C2b1—H21b1109.4 (5)C1b2—C2b2—H21b2109.4 (5)
C1b1—C2b1—H22b1109.4 (4)C1b2—C2b2—H22b2109.4 (5)
C3b1—C2b1—H21b1109.4 (3)C3b2—C2b2—H21b2109.3 (3)
C3b1—C2b1—H22b1109.4 (4)C3b2—C2b2—H22b2109.4 (3)
H21b1—C2b1—H22b1109.4 (6)H21b2—C2b2—H22b2109.4 (4)
C2b1—C3b1—C4b1110.25 (16)C2b2—C3b2—C4b2109.75 (14)
C2b1—C3b1—H31b1109.3 (3)C2b2—C3b2—H31b2109.4 (3)
C2b1—C3b1—H32b1109.3 (4)C2b2—C3b2—H32b2109.4 (3)
C4b1—C3b1—H31b1109.3 (5)C4b2—C3b2—H31b2109.4 (5)
C4b1—C3b1—H32b1109.3 (4)C4b2—C3b2—H32b2109.4 (5)
H31b1—C3b1—H32b1109.4 (6)H31b2—C3b2—H32b2109.4 (4)
C3b1—C4b1—C5b1109.88 (17)C3b2—C4b2—C5b2110.23 (14)
C3b1—C4b1—H41b1109.4 (5)C3b2—C4b2—H41b2109.3 (5)
C3b1—C4b1—H42b1109.4 (4)C3b2—C4b2—H42b2109.3 (5)
C5b1—C4b1—H41b1109.4 (3)C5b2—C4b2—H41b2109.3 (3)
C5b1—C4b1—H42b1109.4 (4)C5b2—C4b2—H42b2109.3 (3)
H41b1—C4b1—H42b1109.4 (6)H41b2—C4b2—H42b2109.3 (4)
C4b1—C5b1—C6b1110.04 (16)C4b2—C5b2—C6b2109.48 (14)
C4b1—C5b1—H51b1109.4 (4)C4b2—C5b2—H51b2109.5 (3)
C4b1—C5b1—H52b1109.4 (3)C4b2—C5b2—H52b2109.5 (3)
C6b1—C5b1—H51b1109.3 (4)C6b2—C5b2—H51b2109.4 (5)
C6b1—C5b1—H52b1109.4 (5)C6b2—C5b2—H52b2109.5 (5)
H51b1—C5b1—H52b1109.4 (6)H51b2—C5b2—H52b2109.5 (4)
C5b1—C6b1—C7b1110.16 (16)C5b2—C6b2—C7b2110.40 (14)
C5b1—C6b1—H61b1109.3 (4)C5b2—C6b2—H61b2109.3 (5)
C5b1—C6b1—H62b1109.3 (5)C5b2—C6b2—H62b2109.3 (5)
C7b1—C6b1—H61b1109.4 (4)C7b2—C6b2—H61b2109.3 (3)
C7b1—C6b1—H62b1109.3 (3)C7b2—C6b2—H62b2109.3 (4)
H61b1—C6b1—H62b1109.3 (6)H61b2—C6b2—H62b2109.3 (4)
C6b1—C7b1—C8b1109.74 (16)C6b2—C7b2—C8b2109.34 (14)
C6b1—C7b1—H71b1109.4 (4)C6b2—C7b2—H71b2109.5 (3)
C6b1—C7b1—H72b1109.4 (3)C6b2—C7b2—H72b2109.5 (3)
C8b1—C7b1—H71b1109.4 (4)C8b2—C7b2—H71b2109.6 (5)
C8b1—C7b1—H72b1109.4 (5)C8b2—C7b2—H72b2109.5 (5)
H71b1—C7b1—H72b1109.4 (6)H71b2—C7b2—H72b2109.5 (4)
C7b1—C8b1—C9b1110.47 (16)C7b2—C8b2—C9b2110.39 (14)
C7b1—C8b1—H81b1109.3 (4)C7b2—C8b2—H81b2109.4 (5)
C7b1—C8b1—H82b1109.3 (5)C7b2—C8b2—H82b2109.2 (5)
C9b1—C8b1—H81b1109.2 (4)C9b2—C8b2—H81b2109.3 (3)
C9b1—C8b1—H82b1109.3 (3)C9b2—C8b2—H82b2109.1 (3)
H81b1—C8b1—H82b1109.3 (6)H81b2—C8b2—H82b2109.4 (4)
C8b1—C9b1—C10b1109.55 (16)C8b2—C9b2—C10b2109.31 (14)
C8b1—C9b1—H91b1109.5 (4)C8b2—C9b2—H91b2109.7 (3)
C8b1—C9b1—H92b1109.4 (3)C8b2—C9b2—H92b2109.4 (4)
C10b1—C9b1—H91b1109.5 (4)C10b2—C9b2—H91b2109.5 (5)
C10b1—C9b1—H92b1109.4 (5)C10b2—C9b2—H92b2109.5 (5)
H91b1—C9b1—H92b1109.5 (6)H91b2—C9b2—H92b2109.4 (4)
C9b1—C10b1—C11b1110.55 (16)C9b2—C10b2—C11b2110.59 (14)
C9b1—C10b1—H101b1109.2 (5)C9b2—C10b2—H101b2109.2 (5)
C9b1—C10b1—H102b1109.2 (4)C9b2—C10b2—H102b2109.2 (5)
C11b1—C10b1—H101b1109.3 (3)C11b2—C10b2—H101b2109.2 (4)
C11b1—C10b1—H102b1109.3 (4)C11b2—C10b2—H102b2109.3 (4)
H101b1—C10b1—H102b1109.3 (6)H101b2—C10b2—H102b2109.3 (4)
C10b1—C11b1—C12b1109.57 (16)C10b2—C11b2—C12b2109.32 (14)
C10b1—C11b1—H111b1109.4 (3)C10b2—C11b2—H111b2109.5 (4)
C10b1—C11b1—H112b1109.4 (4)C10b2—C11b2—H112b2109.5 (4)
C12b1—C11b1—H111b1109.5 (5)C12b2—C11b2—H111b2109.5 (5)
C12b1—C11b1—H112b1109.5 (4)C12b2—C11b2—H112b2109.5 (5)
H111b1—C11b1—H112b1109.4 (6)H111b2—C11b2—H112b2109.5 (4)
C11b1—C12b1—C13b1110.52 (16)C11b2—C12b2—C13b2110.42 (13)
C11b1—C12b1—H121b1109.2 (4)C11b2—C12b2—H121b2109.3 (5)
C11b1—C12b1—H122b1109.2 (5)C11b2—C12b2—H122b2109.2 (5)
C13b1—C12b1—H121b1109.3 (4)C13b2—C12b2—H121b2109.3 (3)
C13b1—C12b1—H122b1109.3 (3)C13b2—C12b2—H122b2109.2 (4)
H121b1—C12b1—H122b1109.3 (6)H121b2—C12b2—H122b2109.3 (4)
C12b1—C13b1—C14b1109.85 (16)C12b2—C13b2—C14b2109.66 (14)
C12b1—C13b1—H131b1109.4 (4)C12b2—C13b2—H131b2109.5 (4)
C12b1—C13b1—H132b1109.4 (3)C12b2—C13b2—H132b2109.4 (4)
C14b1—C13b1—H131b1109.4 (4)C14b2—C13b2—H131b2109.4 (5)
C14b1—C13b1—H132b1109.4 (5)C14b2—C13b2—H132b2109.4 (5)
H131b1—C13b1—H132b1109.4 (6)H131b2—C13b2—H132b2109.4 (4)
C13b1—C14b1—C15b1110.29 (16)C13b2—C14b2—C15b2109.96 (14)
C13b1—C14b1—H141b1109.3 (4)C13b2—C14b2—H141b2109.4 (5)
C13b1—C14b1—H142b1109.3 (5)C13b2—C14b2—H142b2109.3 (5)
C15b1—C14b1—H141b1109.3 (4)C15b2—C14b2—H141b2109.4 (3)
C15b1—C14b1—H142b1109.3 (3)C15b2—C14b2—H142b2109.4 (4)
H141b1—C14b1—H142b1109.3 (6)H141b2—C14b2—H142b2109.4 (4)
C14b1—C15b1—C16b1110.05 (16)C14b2—C15b2—C16b2110.05 (15)
C14b1—C15b1—H151b1109.4 (4)C14b2—C15b2—H151b2109.4 (4)
C14b1—C15b1—H152b1109.4 (3)C14b2—C15b2—H152b2109.4 (4)
C16b1—C15b1—H151b1109.3 (4)C16b2—C15b2—H151b2109.4 (5)
C16b1—C15b1—H152b1109.3 (5)C16b2—C15b2—H152b2109.4 (5)
H151b1—C15b1—H152b1109.4 (6)H151b2—C15b2—H152b2109.3 (4)
C15b1—C16b1—H161b1109.5 (5)C15b2—C16b2—H161b2109.5 (5)
C15b1—C16b1—H162b1109.5 (4)C15b2—C16b2—H162b2109.5 (5)
C15b1—C16b1—H163b1109.5 (4)C15b2—C16b2—H163b2109.5 (4)
H161b1—C16b1—H162b1109.5 (6)H161b2—C16b2—H162b2109.5 (4)
H161b1—C16b1—H163b1109.4 (5)H161b2—C16b2—H163b2109.4 (5)
H162b1—C16b1—H163b1109.4 (5)H162b2—C16b2—H163b2109.5 (6)
C21—C31—O1c1110.00 (17)C22—C32—O1c2109.91 (17)
C21—C31—H311109.4 (3)C22—C32—H312109.4 (5)
C21—C31—H321109.4 (4)C22—C32—H322109.4 (5)
O1c1—C31—H311109.4 (4)O1c2—C32—H312109.4 (5)
O1c1—C31—H321109.4 (3)O1c2—C32—H322109.3 (5)
H311—C31—H321109.4 (5)H312—C32—H322109.4 (6)
C31—O1c1—C1c1117.1 (2)C32—O1c2—C1c2117.03 (19)
O1c1—C1c1—C2c1110.98 (18)O1c2—C1c2—C2c2110.87 (17)
O1c1—C1c1—O2c1124.5 (2)O1c2—C1c2—O2c2124.3 (3)
C2c1—C1c1—O2c1124.5 (2)C2c2—C1c2—O2c2124.4 (3)
C1c1—C2c1—C3c1109.96 (16)C1c2—C2c2—C3c2109.88 (16)
C1c1—C2c1—H21c1109.4 (4)C1c2—C2c2—H21c2109.4 (3)
C1c1—C2c1—H22c1109.4 (4)C1c2—C2c2—H22c2109.4 (4)
C3c1—C2c1—H21c1109.4 (4)C3c2—C2c2—H21c2109.4 (5)
C3c1—C2c1—H22c1109.4 (5)C3c2—C2c2—H22c2109.4 (4)
H21c1—C2c1—H22c1109.4 (6)H21c2—C2c2—H22c2109.4 (6)
C2c1—C3c1—C4c1109.92 (16)C2c2—C3c2—C4c2110.11 (16)
C2c1—C3c1—H31c1109.4 (4)C2c2—C3c2—H31c2109.3 (5)
C2c1—C3c1—H32c1109.4 (5)C2c2—C3c2—H32c2109.3 (4)
C4c1—C3c1—H31c1109.4 (4)C4c2—C3c2—H31c2109.3 (4)
C4c1—C3c1—H32c1109.4 (3)C4c2—C3c2—H32c2109.4 (4)
H31c1—C3c1—H32c1109.4 (6)H31c2—C3c2—H32c2109.4 (5)
C3c1—C4c1—C5c1110.04 (16)C3c2—C4c2—C5c2109.81 (16)
C3c1—C4c1—H41c1109.4 (4)C3c2—C4c2—H41c2109.4 (4)
C3c1—C4c1—H42c1109.3 (4)C3c2—C4c2—H42c2109.4 (4)
C5c1—C4c1—H41c1109.4 (5)C5c2—C4c2—H41c2109.4 (4)
C5c1—C4c1—H42c1109.4 (5)C5c2—C4c2—H42c2109.4 (5)
H41c1—C4c1—H42c1109.3 (5)H41c2—C4c2—H42c2109.4 (5)
C4c1—C5c1—C6c1109.86 (16)C4c2—C5c2—C6c2110.23 (16)
C4c1—C5c1—H51c1109.4 (5)C4c2—C5c2—H51c2109.3 (4)
C4c1—C5c1—H52c1109.4 (5)C4c2—C5c2—H52c2109.3 (5)
C6c1—C5c1—H51c1109.4 (4)C6c2—C5c2—H51c2109.3 (4)
C6c1—C5c1—H52c1109.4 (4)C6c2—C5c2—H52c2109.3 (4)
H51c1—C5c1—H52c1109.4 (5)H51c2—C5c2—H52c2109.3 (5)
C5c1—C6c1—C7c1110.13 (16)C5c2—C6c2—C7c2109.80 (16)
C5c1—C6c1—H61c1109.3 (4)C5c2—C6c2—H61c2109.4 (4)
C5c1—C6c1—H62c1109.3 (4)C5c2—C6c2—H62c2109.4 (4)
C7c1—C6c1—H61c1109.3 (5)C7c2—C6c2—H61c2109.4 (4)
C7c1—C6c1—H62c1109.3 (5)C7c2—C6c2—H62c2109.4 (5)
H61c1—C6c1—H62c1109.4 (5)H61c2—C6c2—H62c2109.4 (5)
C6c1—C7c1—C8c1109.84 (16)C6c2—C7c2—C8c2110.19 (16)
C6c1—C7c1—H71c1109.4 (5)C6c2—C7c2—H71c2109.3 (4)
C6c1—C7c1—H72c1109.4 (5)C6c2—C7c2—H72c2109.4 (5)
C8c1—C7c1—H71c1109.4 (4)C8c2—C7c2—H71c2109.3 (4)
C8c1—C7c1—H72c1109.4 (4)C8c2—C7c2—H72c2109.3 (4)
H71c1—C7c1—H72c1109.4 (5)H71c2—C7c2—H72c2109.3 (5)
C7c1—C8c1—C9c1110.15 (16)C7c2—C8c2—C9c2109.78 (16)
C7c1—C8c1—H81c1109.3 (4)C7c2—C8c2—H81c2109.4 (4)
C7c1—C8c1—H82c1109.3 (4)C7c2—C8c2—H82c2109.4 (4)
C9c1—C8c1—H81c1109.3 (5)C9c2—C8c2—H81c2109.4 (4)
C9c1—C8c1—H82c1109.3 (5)C9c2—C8c2—H82c2109.4 (5)
H81c1—C8c1—H82c1109.3 (5)H81c2—C8c2—H82c2109.4 (5)
C8c1—C9c1—C10c1109.84 (16)C8c2—C9c2—C10c2110.16 (16)
C8c1—C9c1—H91c1109.4 (4)C8c2—C9c2—H91c2109.3 (5)
C8c1—C9c1—H92c1109.4 (5)C8c2—C9c2—H92c2109.3 (4)
C10c1—C9c1—H91c1109.4 (4)C10c2—C9c2—H91c2109.3 (4)
C10c1—C9c1—H92c1109.4 (4)C10c2—C9c2—H92c2109.4 (4)
H91c1—C9c1—H92c1109.4 (5)H91c2—C9c2—H92c2109.3 (5)
C9c1—C10c1—C11c1110.09 (16)C9c2—C10c2—C11c2109.84 (16)
C9c1—C10c1—H101c1109.3 (4)C9c2—C10c2—H101c2109.4 (4)
C9c1—C10c1—H102c1109.4 (4)C9c2—C10c2—H102c2109.4 (4)
C11c1—C10c1—H101c1109.3 (4)C11c2—C10c2—H101c2109.4 (5)
C11c1—C10c1—H102c1109.3 (5)C11c2—C10c2—H102c2109.4 (4)
H101c1—C10c1—H102c1109.4 (5)H101c2—C10c2—H102c2109.4 (5)
C10c1—C11c1—C12c1109.89 (16)C10c2—C11c2—C12c2110.27 (16)
C10c1—C11c1—H111c1109.4 (4)C10c2—C11c2—H111c2109.3 (5)
C10c1—C11c1—H112c1109.4 (5)C10c2—C11c2—H112c2109.3 (4)
C12c1—C11c1—H111c1109.4 (4)C12c2—C11c2—H111c2109.3 (4)
C12c1—C11c1—H112c1109.4 (4)C12c2—C11c2—H112c2109.3 (4)
H111c1—C11c1—H112c1109.4 (5)H111c2—C11c2—H112c2109.3 (5)
C11c1—C12c1—C13c1110.02 (16)C11c2—C12c2—C13c2109.98 (16)
C11c1—C12c1—H121c1109.4 (4)C11c2—C12c2—H121c2109.3 (4)
C11c1—C12c1—H122c1109.3 (4)C11c2—C12c2—H122c2109.4 (4)
C13c1—C12c1—H121c1109.4 (5)C13c2—C12c2—H121c2109.4 (4)
C13c1—C12c1—H122c1109.3 (4)C13c2—C12c2—H122c2109.4 (5)
H121c1—C12c1—H122c1109.4 (5)H121c2—C12c2—H122c2109.4 (5)
C12c1—C13c1—C14c1110.01 (16)C12c2—C13c2—C14c2110.19 (16)
C12c1—C13c1—H131c1109.3 (5)C12c2—C13c2—H131c2109.4 (4)
C12c1—C13c1—H132c1109.3 (4)C12c2—C13c2—H132c2109.3 (5)
C14c1—C13c1—H131c1109.4 (4)C14c2—C13c2—H131c2109.3 (4)
C14c1—C13c1—H132c1109.4 (4)C14c2—C13c2—H132c2109.3 (4)
H131c1—C13c1—H132c1109.4 (5)H131c2—C13c2—H132c2109.3 (5)
C13c1—C14c1—C15c1110.02 (16)C13c2—C14c2—C15c2110.06 (16)
C13c1—C14c1—H141c1109.4 (4)C13c2—C14c2—H141c2109.4 (5)
C13c1—C14c1—H142c1109.4 (4)C13c2—C14c2—H142c2109.4 (4)
C15c1—C14c1—H141c1109.4 (5)C15c2—C14c2—H141c2109.3 (4)
C15c1—C14c1—H142c1109.4 (4)C15c2—C14c2—H142c2109.3 (5)
H141c1—C14c1—H142c1109.3 (5)H141c2—C14c2—H142c2109.4 (5)
C14c1—C15c1—C16c1110.07 (17)C14c2—C15c2—C16c2110.02 (16)
C14c1—C15c1—H151c1109.4 (5)C14c2—C15c2—H151c2109.4 (4)
C14c1—C15c1—H152c1109.3 (4)C14c2—C15c2—H152c2109.4 (5)
C16c1—C15c1—H151c1109.4 (4)C16c2—C15c2—H151c2109.3 (4)
C16c1—C15c1—H152c1109.3 (4)C16c2—C15c2—H152c2109.3 (4)
H151c1—C15c1—H152c1109.3 (5)H151c2—C15c2—H152c2109.3 (5)
C15c1—C16c1—H161c1109.5 (4)C15c2—C16c2—H161c2109.5 (4)
C15c1—C16c1—H162c1109.5 (4)C15c2—C16c2—H162c2109.5 (5)
C15c1—C16c1—H163c1109.5 (3)C15c2—C16c2—H163c2109.5 (3)
H161c1—C16c1—H162c1109.5 (5)H161c2—C16c2—H162c2109.5 (5)
H161c1—C16c1—H163c1109.4 (5)H161c2—C16c2—H163c2109.4 (6)
H162c1—C16c1—H163c1109.5 (7)H162c2—C16c2—H163c2109.4 (4)
(SPP-BPR2-XPERTPROA1-_publ) 1-steraoyl-2,3-dipalmitoylglycerol top
Crystal data top
C53H102O6Z = 8
Mr = 835.39Dx = 0.998 Mg m3
Monoclinic, I2Melting point: 332 K
a = 22.7505 (10) ÅCu Kα radiation, λ = 1.54059 Å
b = 5.6498 (5) ÅT = 297 K
c = 86.746 (5) ÅParticle morphology: powder
β = 93.968 (11)°white
V = 11123.2 (12) Å3cylinder, 12 × 0.7 mm
Data collection top
Xpert-Pro
diffractometer
Data collection mode: transmission
Radiation source: Sealed X-ray tube, PANalytical Long Fine Focus TubeScan method: continuous
Specimen mounting: capillary2θmin = 0.792°, 2θmax = 39.992°, 2θstep = 0.008°
Refinement top
Least-squares matrix: fullProfile function: CW Profile function number 4 with 21 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 0.000 #2(GV) = -0.010 #3(GW) = 9.824 #4(GP) = 0.000 #5(LX) = 1.040 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0098 #11(H/L) = 0.0106 #12(eta) = 1.0000 #13(S400 ) = 1.8E-02 #14(S040 ) = 1.9E+01 #15(S004 ) = 2.3E-04 #16(S220 ) = -3.3E-01 #17(S202 ) = 1.4E-02 #18(S022 ) = -3.0E-02 #19(S301 ) = -2.6E-03 #20(S103 ) = 1.8E-03 #21(S121 ) = 1.5E-02 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rp = 0.060996 parameters
Rwp = 0.0901059 restraints
Rexp = 0.034H-atom parameters constrained
R(F2) = 0.03824(Δ/σ)max = 0.54
χ2 = 7.728Background function: GSAS Background function number 1 with 20 terms. Shifted Chebyshev function of 1st kind 1: 246.414 2: -126.929 3: 1.45434 4: -112.605 5: 98.7351 6: -38.5141 7: -8.97397 8: -52.6816 9: 21.7375 10: 11.6809 11: -39.4854 12: 1.93449 13: -11.5636 14: 47.2554 15: -45.1502 16: 25.4016 17: -15.8902 18: 38.2052 19: -29.9049 20: 7.32424
4901 data points
Crystal data top
C53H102O6β = 93.968 (11)°
Mr = 835.39V = 11123.2 (12) Å3
Monoclinic, I2Z = 8
a = 22.7505 (10) ÅCu Kα radiation, λ = 1.54059 Å
b = 5.6498 (5) ÅT = 297 K
c = 86.746 (5) Åcylinder, 12 × 0.7 mm
Data collection top
Xpert-Pro
diffractometer
Scan method: continuous
Specimen mounting: capillary2θmin = 0.792°, 2θmax = 39.992°, 2θstep = 0.008°
Data collection mode: transmission
Refinement top
Rp = 0.0604901 data points
Rwp = 0.090996 parameters
Rexp = 0.0341059 restraints
R(F2) = 0.03824H-atom parameters constrained
χ2 = 7.728(Δ/σ)max = 0.54
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O1a10.78484 (9)0.0657 (3)0.27119 (2)0.0253*
C1a10.74648 (7)0.1092 (3)0.27266 (2)0.0253*
C2a10.70437 (6)0.0509 (3)0.284668 (14)0.0253*
O2a10.74654 (13)0.2919 (5)0.26562 (4)0.0253*
C3a10.73267 (6)0.1047 (2)0.300658 (15)0.0253*
C4a10.74761 (6)0.1247 (2)0.309181 (14)0.0253*
C5a10.73869 (6)0.0946 (2)0.326255 (14)0.0253*
C6a10.75375 (6)0.3235 (2)0.334826 (14)0.0253*
C7a10.74448 (6)0.2926 (2)0.351884 (14)0.0253*
C8a10.75952 (6)0.5208 (2)0.360552 (14)0.0253*
C9a10.74905 (6)0.4898 (2)0.377548 (14)0.0253*
C10a10.76514 (6)0.7158 (2)0.386371 (14)0.0253*
C11a10.75434 (6)0.6833 (2)0.403338 (14)0.0253*
C12a10.77017 (6)0.9087 (2)0.412270 (14)0.0253*
C13a10.75877 (6)0.8751 (2)0.429204 (14)0.0253*
C14a10.77537 (6)1.0984 (2)0.438297 (14)0.0253*
C15a10.76324 (6)1.0641 (2)0.455191 (14)0.0253*
C16a10.78056 (6)1.2855 (2)0.464397 (14)0.0253*
C17a10.76799 (6)1.2511 (2)0.481250 (14)0.0253*
C18a10.78547 (6)1.4720 (2)0.490473 (16)0.0253*
C110.82668 (5)0.0385 (3)0.259276 (16)0.0253*
C210.88446 (6)0.1507 (3)0.264496 (15)0.0253*
O1b10.89527 (14)0.1255 (4)0.28122 (2)0.0253*
C1b10.88186 (8)0.3096 (3)0.289912 (18)0.0253*
C2b10.92474 (6)0.3316 (2)0.303775 (15)0.0253*
O2b10.83856 (14)0.4293 (6)0.28766 (4)0.0253*
C3b10.92105 (6)0.5780 (2)0.310726 (14)0.0253*
C4b10.92487 (6)0.5610 (2)0.328259 (14)0.0253*
C5b10.92581 (6)0.8074 (2)0.335355 (14)0.0253*
C6b10.92755 (6)0.7875 (2)0.352862 (14)0.0253*
C7b10.92915 (6)1.0323 (2)0.360161 (14)0.0253*
C8b10.93104 (6)1.0088 (2)0.377652 (14)0.0253*
C9b10.93303 (6)1.2521 (2)0.385175 (14)0.0253*
C10b10.93443 (6)1.2250 (2)0.402641 (14)0.0253*
C11b10.93666 (6)1.4667 (2)0.410376 (14)0.0253*
C12b10.93777 (6)1.4364 (2)0.427825 (14)0.0253*
C13b10.94085 (6)1.6767 (2)0.435742 (14)0.0253*
C14b10.94219 (6)1.6443 (2)0.453184 (14)0.0253*
C15b10.94622 (6)1.8838 (2)0.461187 (14)0.0253*
C16b10.94731 (6)1.8509 (3)0.478608 (14)0.0253*
C310.93355 (6)0.0319 (2)0.256746 (17)0.0253*
O1c10.91398 (12)0.1988 (3)0.25073 (2)0.0253*
C1c10.92152 (11)0.2430 (3)0.235931 (16)0.0253*
C2c10.90144 (6)0.0377 (2)0.225969 (14)0.0253*
O2c10.9379 (3)0.4289 (5)0.23109 (3)0.0253*
C3c10.92361 (5)0.0650 (2)0.209935 (14)0.0253*
C4c10.90093 (6)0.1383 (2)0.199725 (14)0.0253*
C5c10.92321 (6)0.1140 (2)0.183686 (14)0.0253*
C6c10.90066 (6)0.3198 (2)0.173667 (14)0.0253*
C7c10.92249 (6)0.2983 (2)0.157559 (14)0.0253*
C8c10.89954 (6)0.5055 (2)0.147725 (14)0.0253*
C9c10.92055 (6)0.4863 (2)0.131525 (14)0.0253*
C10c10.89702 (6)0.6945 (2)0.121859 (14)0.0253*
C11c10.91746 (6)0.6775 (2)0.105593 (14)0.0253*
C12c10.89368 (6)0.8865 (2)0.096038 (14)0.0253*
C13c10.91412 (6)0.8712 (2)0.079756 (14)0.0253*
C14c10.88955 (6)1.0785 (2)0.070168 (14)0.0253*
C15c10.90966 (6)1.0624 (2)0.053846 (14)0.0253*
C16c10.88573 (6)1.2714 (2)0.044308 (16)0.0253*
H181a10.76243 (12)1.6104 (6)0.48615 (3)0.0507*
H182a10.8285 (2)1.5026 (5)0.48981 (3)0.0507*
H183a10.77698 (13)1.4482 (5)0.50152 (5)0.0507*
H171a10.7250 (2)1.2203 (5)0.48197 (3)0.0507*
H172a10.79110 (12)1.1129 (6)0.48558 (3)0.0507*
H161a10.8235 (2)1.3169 (5)0.46368 (3)0.0507*
H162a10.75734 (12)1.4234 (6)0.46006 (3)0.0507*
H151a10.7203 (2)1.0321 (5)0.45598 (3)0.0507*
H152a10.78664 (12)0.9265 (6)0.45950 (3)0.0507*
H141a10.8182 (2)1.1324 (5)0.43751 (3)0.0507*
H142a10.75151 (12)1.2344 (6)0.43393 (3)0.0507*
H131a10.7161 (2)0.8401 (5)0.43010 (3)0.0507*
H132a10.78290 (12)0.7395 (6)0.43352 (3)0.0507*
H121a10.8128 (2)0.9458 (5)0.41137 (3)0.0507*
H122a10.74553 (12)1.0424 (6)0.40789 (3)0.0507*
H111a10.7118 (2)0.6455 (5)0.40433 (3)0.0507*
H112a10.77917 (12)0.5499 (6)0.40769 (3)0.0507*
H101a10.8077 (2)0.7528 (5)0.38536 (3)0.0507*
H102a10.74035 (12)0.8491 (6)0.38201 (3)0.0507*
H91a10.7066 (2)0.4525 (5)0.37861 (3)0.0507*
H92a10.77390 (12)0.3566 (6)0.38191 (3)0.0507*
H81a10.8018 (2)0.5611 (5)0.35949 (3)0.0507*
H82a10.73404 (12)0.6517 (6)0.35612 (3)0.0507*
H71a10.7024 (2)0.2508 (5)0.35313 (3)0.0507*
H72a10.77045 (12)0.1624 (6)0.35621 (3)0.0507*
H61a10.7959 (2)0.3652 (5)0.33356 (3)0.0507*
H62a10.72772 (12)0.4533 (6)0.33048 (3)0.0507*
H51a10.6967 (2)0.0525 (5)0.32757 (3)0.0507*
H52a10.76483 (12)0.0350 (6)0.33058 (3)0.0507*
H41a10.7896 (2)0.1672 (5)0.30786 (3)0.0507*
H42a10.72137 (12)0.2539 (6)0.30484 (3)0.0507*
H31a10.76954 (16)0.1982 (5)0.29966 (3)0.0507*
H32a10.70465 (16)0.1988 (5)0.30660 (3)0.0507*
H21a10.66782 (14)0.1480 (5)0.28282 (3)0.0507*
H22a10.69397 (11)0.1209 (8)0.28399 (3)0.0507*
H1110.81052 (11)0.1166 (5)0.24954 (4)0.0507*
H1210.83290 (11)0.1337 (8)0.25729 (3)0.0507*
H161b10.98312 (14)1.7583 (5)0.48224 (3)0.0507*
H162b10.91119 (17)1.7633 (5)0.48128 (3)0.0507*
H163b10.94837 (11)2.0093 (7)0.48377 (3)0.0507*
H151b10.98309 (18)1.9660 (5)0.45850 (3)0.0507*
H152b10.91131 (13)1.9821 (5)0.45764 (3)0.0507*
H141b10.90543 (18)1.5619 (5)0.45591 (3)0.0507*
H142b10.97720 (14)1.5463 (5)0.45671 (3)0.0507*
H131b10.97734 (18)1.7612 (5)0.43302 (3)0.0507*
H132b10.90550 (13)1.7724 (5)0.43218 (3)0.0507*
H121b10.90121 (17)1.3523 (5)0.43054 (3)0.0507*
H122b10.97301 (14)1.3406 (5)0.43144 (3)0.0507*
H111b10.90107 (14)1.5603 (5)0.40671 (3)0.0507*
H112b10.97297 (17)1.5524 (5)0.40764 (3)0.0507*
H101b10.97006 (14)1.1319 (5)0.40631 (3)0.0507*
H102b10.89824 (17)1.1392 (5)0.40545 (3)0.0507*
H91b10.96917 (17)1.3379 (5)0.38234 (3)0.0507*
H92b10.89726 (14)1.3442 (5)0.38147 (3)0.0507*
H81b10.89508 (17)0.9227 (5)0.38060 (3)0.0507*
H82b10.96692 (14)0.9173 (5)0.38134 (3)0.0507*
H71b10.96501 (17)1.1187 (5)0.35718 (3)0.0507*
H72b10.89311 (14)1.1225 (5)0.35643 (3)0.0507*
H61b10.89167 (17)0.7014 (5)0.35586 (3)0.0507*
H62b10.96351 (14)0.6973 (5)0.35666 (3)0.0507*
H51b10.96150 (17)0.8945 (5)0.33233 (3)0.0507*
H52b10.88958 (14)0.8955 (5)0.33152 (3)0.0507*
H41b10.96171 (14)0.4749 (5)0.33185 (3)0.0507*
H42b10.88994 (17)0.4721 (5)0.33161 (3)0.0507*
H31b10.88278 (14)0.6530 (5)0.30707 (3)0.0507*
H32b10.95437 (16)0.6768 (5)0.30739 (3)0.0507*
H21b10.9656 (2)0.3036 (5)0.30060 (3)0.0507*
H22b10.91516 (12)0.2110 (6)0.31166 (4)0.0507*
H2110.88344 (11)0.3226 (8)0.26173 (3)0.0507*
H161c10.90010 (11)1.4222 (7)0.04928 (3)0.0507*
H162c10.84170 (19)1.2682 (5)0.04373 (3)0.0507*
H163c10.89968 (14)1.2610 (5)0.03364 (5)0.0507*
H151c10.95368 (19)1.0641 (5)0.05425 (3)0.0507*
H152c10.89478 (11)0.9117 (7)0.04895 (3)0.0507*
H141c10.84553 (19)1.0747 (5)0.06977 (3)0.0507*
H142c10.90399 (11)1.2301 (7)0.07502 (3)0.0507*
H131c10.95815 (19)0.8755 (5)0.08021 (3)0.0507*
H132c10.89988 (11)0.7195 (7)0.07487 (3)0.0507*
H121c10.84964 (19)0.8846 (5)0.09557 (3)0.0507*
H122c10.90841 (11)1.0372 (7)0.10098 (3)0.0507*
H111c10.90262 (11)0.5268 (7)0.10069 (3)0.0507*
H112c10.96151 (19)0.6791 (5)0.10606 (3)0.0507*
H101c10.91182 (11)0.8454 (7)0.12674 (3)0.0507*
H102c10.85298 (19)0.6932 (5)0.12138 (3)0.0507*
H91c10.90584 (11)0.3352 (7)0.12666 (3)0.0507*
H92c10.96461 (19)0.4879 (5)0.13208 (3)0.0507*
H81c10.85549 (19)0.5049 (5)0.14713 (3)0.0507*
H82c10.91431 (11)0.6568 (7)0.15256 (3)0.0507*
H71c10.96654 (19)0.2994 (5)0.15826 (3)0.0507*
H72c10.90789 (11)0.1467 (7)0.15273 (3)0.0507*
H61c10.85660 (19)0.3191 (5)0.17293 (3)0.0507*
H62c10.91518 (11)0.4717 (7)0.17845 (3)0.0507*
H51c10.96726 (19)0.1147 (5)0.18448 (3)0.0507*
H52c10.90866 (11)0.0382 (7)0.17894 (3)0.0507*
H41c10.85687 (19)0.1364 (5)0.19892 (3)0.0507*
H42c10.91510 (11)0.2915 (7)0.20440 (3)0.0507*
H31c10.90913 (9)0.2183 (7)0.20533 (3)0.0507*
H32c10.96766 (18)0.0639 (4)0.21071 (3)0.0507*
H21c10.91728 (11)0.1125 (7)0.23073 (3)0.0507*
H22c10.85741 (19)0.0317 (5)0.22514 (3)0.0507*
H3110.94547 (13)0.1331 (5)0.24803 (4)0.0507*
H3210.96803 (12)0.0099 (5)0.26440 (4)0.0507*
O1a20.16481 (9)0.6931 (4)0.26537 (2)0.0253*
C1a20.22173 (9)0.7210 (7)0.26317 (3)0.0253*
C2a20.25960 (10)0.6014 (4)0.27568 (3)0.0253*
O2a20.24031 (11)0.8408 (14)0.25317 (6)0.0253*
C3a20.27075 (9)0.7682 (3)0.28929 (2)0.0253*
C4a20.23523 (7)0.6898 (4)0.30257 (2)0.0253*
C5a20.27110 (7)0.5177 (4)0.31285 (2)0.0253*
C6a20.23666 (7)0.4472 (4)0.32650 (2)0.0253*
C7a20.27318 (7)0.2800 (4)0.33701 (2)0.0253*
C8a20.23826 (7)0.2065 (4)0.35052 (2)0.0253*
C9a20.27478 (7)0.0411 (4)0.36116 (2)0.0253*
C10a20.23991 (7)0.0282 (4)0.37478 (2)0.0253*
C11a20.27607 (7)0.1935 (4)0.38552 (2)0.0253*
C12a20.24063 (7)0.2626 (4)0.39904 (2)0.0253*
C13a20.27637 (7)0.4278 (4)0.40989 (2)0.0253*
C14a20.24051 (7)0.4954 (4)0.42338 (2)0.0253*
C15a20.27655 (7)0.6547 (4)0.43457 (2)0.0253*
C16a20.24063 (7)0.7194 (4)0.44813 (2)0.0253*
C17a20.27631 (7)0.8803 (4)0.45929 (2)0.0253*
C18a20.24041 (9)0.9437 (4)0.47286 (2)0.0253*
C120.12262 (9)0.7725 (3)0.25299 (2)0.0253*
C220.10395 (7)0.5672 (3)0.242830 (18)0.0253*
O1b20.07385 (8)0.3910 (5)0.25175 (2)0.0253*
C1b20.10330 (6)0.3057 (4)0.264323 (17)0.0253*
C2b20.06497 (8)0.2974 (3)0.27768 (2)0.0253*
O2b20.15337 (11)0.2376 (11)0.26480 (3)0.0253*
C3b20.06979 (10)0.0561 (3)0.28539 (2)0.0253*
C4b20.07375 (11)0.0852 (3)0.302826 (19)0.0253*
C5b20.07709 (11)0.1559 (3)0.310583 (19)0.0253*
C6b20.07992 (11)0.1254 (3)0.328008 (19)0.0253*
C7b20.08481 (11)0.3652 (3)0.335905 (19)0.0253*
C8b20.08663 (11)0.3324 (3)0.353312 (19)0.0253*
C9b20.09130 (11)0.5711 (3)0.361363 (19)0.0253*
C10b20.09324 (11)0.5360 (3)0.37875 (2)0.0253*
C11b20.09812 (11)0.7736 (3)0.386936 (19)0.0253*
C12b20.09987 (11)0.7365 (3)0.404308 (19)0.0253*
C13b20.10511 (11)0.9733 (3)0.412596 (19)0.0253*
C14b20.10605 (11)0.9353 (3)0.429966 (19)0.0253*
C15b20.11223 (11)1.1715 (3)0.438322 (19)0.0253*
C16b20.11311 (10)1.1331 (4)0.45569 (2)0.0253*
C320.06388 (7)0.6509 (4)0.22948 (2)0.0253*
O1c20.09613 (9)0.6617 (5)0.21552 (2)0.0253*
C1c20.06654 (9)0.6061 (3)0.202261 (19)0.0253*
C2c20.07853 (9)0.3553 (3)0.19776 (2)0.0253*
O2c20.03373 (19)0.7376 (5)0.19501 (4)0.0253*
C3c20.10646 (8)0.3499 (4)0.18235 (2)0.0253*
C4c20.07305 (8)0.1792 (4)0.17140 (2)0.0253*
C5c20.10135 (8)0.1718 (4)0.15604 (2)0.0253*
C6c20.06830 (8)0.0005 (4)0.14511 (2)0.0253*
C7c20.09691 (8)0.0081 (4)0.12979 (2)0.0253*
C8c20.06390 (8)0.1792 (4)0.11878 (2)0.0253*
C9c20.09287 (8)0.1859 (4)0.10351 (2)0.0253*
C10c20.05999 (8)0.3555 (4)0.09238 (2)0.0253*
C11c20.08932 (8)0.3612 (4)0.07715 (2)0.0253*
C12c20.05662 (8)0.5300 (4)0.06589 (2)0.0253*
C13c20.08623 (8)0.5343 (4)0.05068 (2)0.0253*
C14c20.05329 (8)0.7000 (4)0.03927 (2)0.0253*
C15c20.08352 (8)0.7057 (4)0.02417 (2)0.0253*
C16c20.05157 (9)0.8758 (4)0.01288 (2)0.0253*
H181a20.2316 (2)0.7966 (9)0.47869 (6)0.0507*
H182a20.2027 (2)1.0204 (9)0.46894 (6)0.0507*
H183a20.2634 (2)1.0557 (9)0.47987 (6)0.0507*
H171a20.3132 (2)0.7968 (9)0.46320 (6)0.0507*
H172a20.2869 (2)1.0283 (9)0.45380 (6)0.0507*
H161a20.2039 (2)0.8032 (9)0.44420 (6)0.0507*
H162a20.2299 (2)0.5718 (9)0.45364 (6)0.0507*
H151a20.3132 (2)0.5697 (9)0.43848 (6)0.0507*
H152a20.2875 (2)0.8023 (9)0.42909 (6)0.0507*
H141a20.2041 (2)0.5811 (9)0.41939 (6)0.0507*
H142a20.2291 (2)0.3487 (9)0.42889 (6)0.0507*
H131a20.3134 (2)0.3463 (9)0.41387 (6)0.0507*
H132a20.2867 (2)0.5739 (9)0.40415 (6)0.0507*
H121a20.2037 (2)0.3445 (9)0.39506 (6)0.0507*
H122a20.2302 (2)0.1169 (9)0.40480 (6)0.0507*
H111a20.3131 (2)0.1116 (9)0.38947 (6)0.0507*
H112a20.2864 (2)0.3390 (9)0.37972 (6)0.0507*
H101a20.2028 (2)0.1100 (9)0.37090 (6)0.0507*
H102a20.2298 (2)0.1174 (9)0.38059 (6)0.0507*
H91a20.3119 (2)0.1229 (9)0.36502 (6)0.0507*
H92a20.2848 (2)0.1043 (9)0.35532 (6)0.0507*
H81a20.2015 (2)0.1236 (9)0.34653 (6)0.0507*
H82a20.2276 (2)0.3505 (9)0.35642 (6)0.0507*
H71a20.3102 (2)0.3617 (9)0.34098 (6)0.0507*
H72a20.2835 (2)0.1363 (9)0.33103 (6)0.0507*
H61a20.1994 (2)0.3663 (9)0.32266 (6)0.0507*
H62a20.2269 (2)0.5920 (9)0.33243 (6)0.0507*
H51a20.3089 (2)0.5947 (9)0.31669 (6)0.0507*
H52a20.2799 (2)0.3733 (9)0.30676 (6)0.0507*
H41a20.1983 (2)0.6104 (9)0.29836 (6)0.0507*
H42a20.2249 (2)0.8312 (9)0.30877 (6)0.0507*
H31a20.3136 (2)0.7666 (9)0.29271 (6)0.0507*
H32a20.2588 (2)0.9322 (9)0.28609 (6)0.0507*
H21a20.2392 (2)0.4561 (9)0.27916 (6)0.0507*
H22a20.2981 (2)0.5559 (9)0.27160 (6)0.0507*
H1120.0873 (2)0.8414 (9)0.25759 (6)0.0507*
H1220.1414 (2)0.8960 (9)0.24669 (6)0.0507*
H161b20.1475 (2)1.0314 (9)0.45913 (6)0.0507*
H162b20.0758 (2)1.0533 (9)0.45828 (6)0.0507*
H163b20.1166 (2)1.2893 (9)0.46110 (6)0.0507*
H151b20.1498 (2)1.2493 (9)0.43574 (6)0.0507*
H152b20.0782 (2)1.2755 (9)0.43493 (6)0.0507*
H141b20.0685 (2)0.8574 (9)0.43256 (6)0.0507*
H142b20.1401 (2)0.8314 (9)0.43335 (6)0.0507*
H131b20.1424 (2)1.0533 (9)0.41001 (6)0.0507*
H132b20.0707 (2)1.0751 (9)0.40917 (6)0.0507*
H121b20.0629 (2)0.6556 (9)0.40701 (6)0.0507*
H122b20.1345 (2)0.6354 (9)0.40764 (6)0.0507*
H111b20.0633 (2)0.8735 (9)0.38358 (6)0.0507*
H112b20.1350 (2)0.8551 (9)0.38422 (6)0.0507*
H101b20.1280 (3)0.4356 (11)0.38214 (6)0.0507*
H102b20.0566 (2)0.4536 (12)0.38154 (6)0.0507*
H91b20.1281 (2)0.6529 (9)0.35858 (6)0.0507*
H92b20.0563 (2)0.6701 (9)0.35798 (6)0.0507*
H81b20.0498 (2)0.2509 (9)0.35610 (6)0.0507*
H82b20.1215 (2)0.2334 (9)0.35675 (6)0.0507*
H71b20.1217 (2)0.4458 (9)0.33309 (6)0.0507*
H72b20.0500 (2)0.4644 (9)0.33244 (6)0.0507*
H61b20.0434 (2)0.0438 (9)0.33099 (6)0.0507*
H62b20.1151 (2)0.0273 (9)0.33137 (6)0.0507*
H51b20.1132 (2)0.2408 (9)0.30760 (6)0.0507*
H52b20.0414 (2)0.2503 (9)0.30717 (6)0.0507*
H41b20.1098 (2)0.1785 (9)0.30611 (6)0.0507*
H42b20.0381 (2)0.1712 (9)0.30598 (6)0.0507*
H31b20.0343 (2)0.0404 (9)0.28212 (6)0.0507*
H32b20.1059 (2)0.0262 (9)0.28221 (6)0.0507*
H21b20.0779 (2)0.4223 (9)0.28535 (6)0.0507*
H22b20.0231 (2)0.3267 (9)0.27388 (6)0.0507*
H2120.1397 (2)0.4934 (9)0.23876 (6)0.0507*
H161c20.0528 (2)1.0390 (9)0.01736 (6)0.0507*
H162c20.0097 (2)0.8245 (9)0.01093 (6)0.0507*
H163c20.0713 (3)0.8759 (9)0.00293 (6)0.0507*
H151c20.1252 (2)0.7589 (9)0.02623 (6)0.0507*
H152c20.0830 (2)0.5434 (9)0.01956 (6)0.0507*
H141c20.0119 (2)0.6429 (9)0.03724 (6)0.0507*
H142c20.0529 (2)0.8631 (9)0.04374 (6)0.0507*
H131c20.1278 (2)0.5902 (9)0.05259 (6)0.0507*
H132c20.0862 (2)0.3709 (9)0.04624 (6)0.0507*
H121c20.0149 (2)0.4760 (9)0.06396 (6)0.0507*
H122c20.0572 (2)0.6928 (9)0.07042 (6)0.0507*
H111c20.0889 (2)0.1985 (9)0.07260 (6)0.0507*
H112c20.1310 (2)0.4154 (9)0.07907 (6)0.0507*
H101c20.0606 (2)0.5178 (9)0.09698 (6)0.0507*
H102c20.0183 (2)0.3016 (9)0.09049 (6)0.0507*
H91c20.0923 (2)0.0236 (9)0.09890 (6)0.0507*
H92c20.1346 (2)0.2398 (9)0.10538 (6)0.0507*
H81c20.0221 (2)0.1259 (9)0.11693 (6)0.0507*
H82c20.0648 (2)0.3411 (9)0.12344 (6)0.0507*
H71c20.1387 (2)0.0614 (9)0.13161 (6)0.0507*
H72c20.0960 (2)0.1537 (9)0.12512 (6)0.0507*
H61c20.0264 (2)0.0522 (9)0.14330 (6)0.0507*
H62c20.0694 (2)0.1621 (9)0.14983 (6)0.0507*
H51c20.1433 (2)0.1196 (9)0.15780 (6)0.0507*
H52c20.1001 (2)0.3335 (9)0.15133 (6)0.0507*
H41c20.0312 (2)0.2328 (9)0.16965 (6)0.0507*
H42c20.0740 (2)0.0173 (9)0.17607 (6)0.0507*
H31c20.1052 (2)0.5122 (9)0.17773 (6)0.0507*
H32c20.1484 (2)0.2973 (9)0.18401 (6)0.0507*
H21c20.1060 (2)0.2807 (9)0.20586 (6)0.0507*
H22c20.0407 (2)0.2648 (9)0.19686 (6)0.0507*
H3120.0486 (2)0.8119 (9)0.23181 (6)0.0507*
H3220.0301 (2)0.5385 (9)0.22781 (6)0.0507*
Geometric parameters (Å, º) top
O1a1—C1a11.330 (3)O1a2—C1a21.331 (4)
O1a1—C111.461 (3)O1a2—C121.461 (3)
C1a1—O1a11.330 (3)C1a2—O1a21.331 (4)
C1a1—C2a11.500 (2)C1a2—C2a21.499 (4)
C1a1—O2a11.200 (3)C1a2—O2a21.203 (8)
C2a1—C1a11.500 (2)C2a2—C1a21.499 (4)
C2a1—C3a11.5190 (18)C2a2—C3a21.518 (3)
C2a1—H21a11.000 (3)C2a2—H21a21.000 (6)
C2a1—H22a11.000 (5)C2a2—H22a21.000 (6)
O2a1—C1a11.200 (3)O2a2—C1a21.203 (8)
C3a1—C2a11.5190 (18)C3a2—C2a21.518 (3)
C3a1—C4a11.5192 (18)C3a2—C4a21.518 (3)
C3a1—H31a11.000 (4)C3a2—H31a21.000 (5)
C3a1—H32a11.000 (4)C3a2—H32a21.000 (5)
C4a1—C3a11.5192 (18)C4a2—C3a21.518 (3)
C4a1—C5a11.5184 (18)C4a2—C5a21.518 (3)
C4a1—H41a11.000 (5)C4a2—H41a21.000 (5)
C4a1—H42a11.000 (3)C4a2—H42a21.000 (6)
C5a1—C4a11.5184 (18)C5a2—C4a21.518 (3)
C5a1—C6a11.5190 (18)C5a2—C6a21.518 (3)
C5a1—H51a11.000 (5)C5a2—H51a21.000 (5)
C5a1—H52a11.000 (3)C5a2—H52a21.000 (5)
C6a1—C5a11.5190 (18)C6a2—C5a21.518 (3)
C6a1—C7a11.5191 (18)C6a2—C7a21.519 (3)
C6a1—H61a11.000 (5)C6a2—H61a21.000 (5)
C6a1—H62a11.000 (3)C6a2—H62a21.000 (6)
C7a1—C6a11.5191 (18)C7a2—C6a21.519 (3)
C7a1—C8a11.5197 (18)C7a2—C8a21.519 (3)
C7a1—H71a11.000 (5)C7a2—H71a21.000 (5)
C7a1—H72a11.000 (3)C7a2—H72a21.000 (6)
C8a1—C7a11.5197 (18)C8a2—C7a21.519 (3)
C8a1—C9a11.5198 (18)C8a2—C9a21.520 (3)
C8a1—H81a11.000 (5)C8a2—H81a21.000 (5)
C8a1—H82a11.000 (3)C8a2—H82a21.000 (6)
C9a1—C8a11.5198 (18)C9a2—C8a21.520 (3)
C9a1—C10a11.5199 (18)C9a2—C10a21.519 (3)
C9a1—H91a11.000 (5)C9a2—H91a21.000 (5)
C9a1—H92a11.000 (3)C9a2—H92a21.000 (6)
C10a1—C9a11.5199 (18)C10a2—C9a21.519 (3)
C10a1—C11a11.5199 (18)C10a2—C11a21.520 (3)
C10a1—H101a11.000 (5)C10a2—H101a21.000 (5)
C10a1—H102a11.000 (3)C10a2—H102a21.000 (6)
C11a1—C10a11.5199 (18)C11a2—C10a21.520 (3)
C11a1—C12a11.5208 (18)C11a2—C12a21.520 (3)
C11a1—H111a11.000 (5)C11a2—H111a21.000 (5)
C11a1—H112a11.000 (3)C11a2—H112a21.000 (6)
C12a1—C11a11.5208 (18)C12a2—C11a21.520 (3)
C12a1—C13a11.5211 (18)C12a2—C13a21.520 (3)
C12a1—H121a11.000 (5)C12a2—H121a21.000 (5)
C12a1—H122a11.000 (3)C12a2—H122a21.000 (6)
C13a1—C12a11.5211 (18)C13a2—C12a21.520 (3)
C13a1—C14a11.5214 (18)C13a2—C14a21.521 (3)
C13a1—H131a11.000 (5)C13a2—H131a21.000 (5)
C13a1—H132a11.000 (4)C13a2—H132a21.000 (6)
C14a1—C13a11.5214 (18)C14a2—C13a21.521 (3)
C14a1—C15a11.5222 (18)C14a2—C15a21.521 (3)
C14a1—H141a11.000 (5)C14a2—H141a21.000 (5)
C14a1—H142a11.000 (3)C14a2—H142a21.000 (6)
C15a1—C14a11.5222 (18)C15a2—C14a21.521 (3)
C15a1—C16a11.5213 (18)C15a2—C16a21.522 (3)
C15a1—H151a11.000 (5)C15a2—H151a21.000 (5)
C15a1—H152a11.000 (4)C15a2—H152a21.000 (6)
C16a1—C15a11.5213 (18)C16a2—C15a21.522 (3)
C16a1—C17a11.5214 (18)C16a2—C17a21.521 (3)
C16a1—H161a11.000 (5)C16a2—H161a21.000 (5)
C16a1—H162a11.000 (4)C16a2—H162a21.000 (6)
C17a1—C16a11.5214 (18)C17a2—C16a21.521 (3)
C17a1—C18a11.5205 (18)C17a2—C18a21.521 (3)
C17a1—H171a11.000 (5)C17a2—H171a21.000 (5)
C17a1—H172a11.000 (4)C17a2—H172a21.000 (6)
C18a1—C17a11.5205 (18)C18a2—C17a21.521 (3)
C18a1—H181a11.000 (4)C18a2—H181a21.000 (6)
C18a1—H182a11.000 (5)C18a2—H182a21.000 (5)
C18a1—H183a11.000 (5)C18a2—H183a21.000 (5)
C11—O1a11.461 (3)C12—O1a21.461 (3)
C11—C211.5009 (18)C12—C221.500 (2)
C11—H1111.000 (4)C12—H1121.000 (6)
C11—H1211.000 (5)C12—H1221.000 (6)
C21—C111.5009 (18)C22—C121.500 (2)
C21—O1b11.462 (2)C22—O1b21.460 (3)
C21—C311.5013 (19)C22—C321.500 (2)
C21—H2111.000 (5)C22—H2121.000 (6)
O1b1—C211.462 (2)O1b2—C221.460 (3)
O1b1—C1b11.332 (3)O1b2—C1b21.331 (3)
C1b1—O1b11.332 (3)C1b2—O1b21.331 (3)
C1b1—C2b11.500 (2)C1b2—C2b21.498 (2)
C1b1—O2b11.200 (4)C1b2—O2b21.200 (3)
C2b1—C1b11.500 (2)C2b2—C1b21.498 (2)
C2b1—C3b11.5216 (18)C2b2—C3b21.519 (2)
C2b1—H21b11.000 (5)C2b2—H21b21.000 (5)
C2b1—H22b11.000 (4)C2b2—H22b21.000 (5)
O2b1—C1b11.200 (4)O2b2—C1b21.200 (3)
C3b1—C2b11.5216 (18)C3b2—C2b21.519 (2)
C3b1—C4b11.5204 (18)C3b2—C4b21.518 (2)
C3b1—H31b11.000 (3)C3b2—H31b21.000 (5)
C3b1—H32b11.000 (4)C3b2—H32b21.000 (6)
C4b1—C3b11.5204 (18)C4b2—C3b21.518 (2)
C4b1—C5b11.5214 (18)C4b2—C5b21.519 (2)
C4b1—H41b11.000 (3)C4b2—H41b21.000 (5)
C4b1—H42b11.000 (4)C4b2—H42b21.000 (6)
C5b1—C4b11.5214 (18)C5b2—C4b21.519 (2)
C5b1—C6b11.5206 (18)C5b2—C6b21.518 (2)
C5b1—H51b11.000 (4)C5b2—H51b21.000 (6)
C5b1—H52b11.000 (3)C5b2—H52b21.000 (5)
C6b1—C5b11.5206 (18)C6b2—C5b21.518 (2)
C6b1—C7b11.5206 (18)C6b2—C7b21.519 (2)
C6b1—H61b11.000 (4)C6b2—H61b21.000 (6)
C6b1—H62b11.000 (3)C6b2—H62b21.000 (5)
C7b1—C6b11.5206 (18)C7b2—C6b21.519 (2)
C7b1—C8b11.5207 (18)C7b2—C8b21.519 (2)
C7b1—H71b11.000 (4)C7b2—H71b21.000 (6)
C7b1—H72b11.000 (3)C7b2—H72b21.000 (5)
C8b1—C7b11.5207 (18)C8b2—C7b21.519 (2)
C8b1—C9b11.5209 (18)C8b2—C9b21.519 (2)
C8b1—H81b11.000 (4)C8b2—H81b21.000 (6)
C8b1—H82b11.000 (3)C8b2—H82b21.000 (5)
C9b1—C8b11.5209 (18)C9b2—C8b21.519 (2)
C9b1—C10b11.5209 (18)C9b2—C10b21.519 (2)
C9b1—H91b11.000 (4)C9b2—H91b21.000 (6)
C9b1—H92b11.000 (3)C9b2—H92b21.000 (5)
C10b1—C9b11.5209 (18)C10b2—C9b21.519 (2)
C10b1—C11b11.5209 (18)C10b2—C11b21.519 (2)
C10b1—H101b11.000 (3)C10b2—H101b21.000 (6)
C10b1—H102b11.000 (4)C10b2—H102b21.000 (6)
C11b1—C10b11.5209 (18)C11b2—C10b21.519 (2)
C11b1—C12b11.5217 (18)C11b2—C12b21.519 (2)
C11b1—H111b11.000 (3)C11b2—H111b21.000 (5)
C11b1—H112b11.000 (4)C11b2—H112b21.000 (6)
C12b1—C11b11.5217 (18)C12b2—C11b21.519 (2)
C12b1—C13b11.5210 (18)C12b2—C13b21.520 (2)
C12b1—H121b11.000 (4)C12b2—H121b21.000 (6)
C12b1—H122b11.000 (3)C12b2—H122b21.000 (5)
C13b1—C12b11.5210 (18)C13b2—C12b21.520 (2)
C13b1—C14b11.5223 (18)C13b2—C14b21.521 (2)
C13b1—H131b11.000 (4)C13b2—H131b21.000 (6)
C13b1—H132b11.000 (3)C13b2—H132b21.000 (5)
C14b1—C13b11.5223 (18)C14b2—C13b21.521 (2)
C14b1—C15b11.5209 (18)C14b2—C15b21.520 (2)
C14b1—H141b11.000 (4)C14b2—H141b21.000 (6)
C14b1—H142b11.000 (3)C14b2—H142b21.000 (5)
C15b1—C14b11.5209 (18)C15b2—C14b21.520 (2)
C15b1—C16b11.5211 (18)C15b2—C16b21.521 (3)
C15b1—H151b11.000 (4)C15b2—H151b21.000 (6)
C15b1—H152b11.000 (3)C15b2—H152b21.000 (5)
C16b1—C15b11.5211 (18)C16b2—C15b21.521 (3)
C16b1—H161b11.000 (3)C16b2—H161b21.000 (5)
C16b1—H162b11.000 (4)C16b2—H162b21.000 (6)
C16b1—H163b11.000 (4)C16b2—H163b21.000 (5)
C31—C211.5013 (19)C32—C221.500 (2)
C31—O1c11.462 (2)C32—O1c21.460 (3)
C31—H3111.000 (4)C32—H3121.000 (6)
C31—H3211.000 (3)C32—H3221.000 (5)
O1c1—C311.462 (2)O1c2—C321.460 (3)
O1c1—C1c11.331 (2)O1c2—C1c21.329 (3)
C1c1—O1c11.331 (2)C1c2—O1c21.329 (3)
C1c1—C2c11.499 (2)C1c2—C2c21.500 (2)
C1c1—O2c11.200 (4)C1c2—O2c21.200 (4)
C2c1—C1c11.499 (2)C2c2—C1c21.500 (2)
C2c1—C3c11.5198 (18)C2c2—C3c21.520 (3)
C2c1—H21c11.000 (4)C2c2—H21c21.000 (5)
C2c1—H22c11.000 (4)C2c2—H22c21.000 (5)
O2c1—C1c11.200 (4)O2c2—C1c21.200 (4)
C3c1—C2c11.5198 (18)C3c2—C2c21.520 (3)
C3c1—C4c11.5189 (18)C3c2—C4c21.520 (3)
C3c1—H31c11.000 (4)C3c2—H31c21.000 (5)
C3c1—H32c11.000 (4)C3c2—H32c21.000 (5)
C4c1—C3c11.5189 (18)C4c2—C3c21.520 (3)
C4c1—C5c11.5195 (18)C4c2—C5c21.520 (3)
C4c1—H41c11.000 (4)C4c2—H41c21.000 (5)
C4c1—H42c11.000 (4)C4c2—H42c21.000 (5)
C5c1—C4c11.5195 (18)C5c2—C4c21.520 (3)
C5c1—C6c11.5192 (18)C5c2—C6c21.521 (3)
C5c1—H51c11.000 (4)C5c2—H51c21.000 (5)
C5c1—H52c11.000 (4)C5c2—H52c21.000 (5)
C6c1—C5c11.5192 (18)C6c2—C5c21.521 (3)
C6c1—C7c11.5198 (18)C6c2—C7c21.520 (3)
C6c1—H61c11.000 (4)C6c2—H61c21.000 (5)
C6c1—H62c11.000 (4)C6c2—H62c21.000 (5)
C7c1—C6c11.5198 (18)C7c2—C6c21.520 (3)
C7c1—C8c11.5195 (18)C7c2—C8c21.520 (3)
C7c1—H71c11.000 (4)C7c2—H71c21.000 (5)
C7c1—H72c11.000 (4)C7c2—H72c21.000 (5)
C8c1—C7c11.5195 (18)C8c2—C7c21.520 (3)
C8c1—C9c11.5192 (18)C8c2—C9c21.520 (3)
C8c1—H81c11.000 (4)C8c2—H81c21.000 (5)
C8c1—H82c11.000 (4)C8c2—H82c21.000 (5)
C9c1—C8c11.5192 (18)C9c2—C8c21.520 (3)
C9c1—C10c11.5201 (18)C9c2—C10c21.520 (3)
C9c1—H91c11.000 (4)C9c2—H91c21.000 (5)
C9c1—H92c11.000 (5)C9c2—H92c21.000 (5)
C10c1—C9c11.5201 (18)C10c2—C9c21.520 (3)
C10c1—C11c11.5190 (18)C10c2—C11c21.521 (3)
C10c1—H101c11.000 (4)C10c2—H101c21.000 (5)
C10c1—H102c11.000 (5)C10c2—H102c21.000 (5)
C11c1—C10c11.5190 (18)C11c2—C10c21.521 (3)
C11c1—C12c11.5206 (18)C11c2—C12c21.522 (3)
C11c1—H111c11.000 (4)C11c2—H111c21.000 (5)
C11c1—H112c11.000 (5)C11c2—H112c21.000 (5)
C12c1—C11c11.5206 (18)C12c2—C11c21.522 (3)
C12c1—C13c11.5197 (18)C12c2—C13c21.522 (3)
C12c1—H121c11.000 (5)C12c2—H121c21.000 (5)
C12c1—H122c11.000 (4)C12c2—H122c21.000 (5)
C13c1—C12c11.5197 (18)C13c2—C12c21.522 (3)
C13c1—C14c11.5205 (18)C13c2—C14c21.522 (3)
C13c1—H131c11.000 (5)C13c2—H131c21.000 (5)
C13c1—H132c11.000 (4)C13c2—H132c21.000 (5)
C14c1—C13c11.5205 (18)C14c2—C13c21.522 (3)
C14c1—C15c11.5205 (18)C14c2—C15c21.522 (3)
C14c1—H141c11.000 (5)C14c2—H141c21.000 (5)
C14c1—H142c11.000 (4)C14c2—H142c21.000 (5)
C15c1—C14c11.5205 (18)C15c2—C14c21.522 (3)
C15c1—C16c11.5205 (18)C15c2—C16c21.521 (3)
C15c1—H151c11.000 (5)C15c2—H151c21.000 (5)
C15c1—H152c11.000 (4)C15c2—H152c21.000 (5)
C16c1—C15c11.5205 (18)C16c2—C15c21.521 (3)
C16c1—H161c11.000 (4)C16c2—H161c21.000 (5)
C16c1—H162c11.000 (4)C16c2—H162c21.000 (5)
C16c1—H163c11.000 (4)C16c2—H163c21.000 (6)
H181a1—C18a11.000 (4)H181a2—C18a21.000 (6)
H182a1—C18a11.000 (5)H182a2—C18a21.000 (5)
H183a1—C18a11.000 (5)H183a2—C18a21.000 (5)
H171a1—C17a11.000 (5)H171a2—C17a21.000 (5)
H172a1—C17a11.000 (4)H172a2—C17a21.000 (6)
H161a1—C16a11.000 (5)H161a2—C16a21.000 (5)
H162a1—C16a11.000 (4)H162a2—C16a21.000 (6)
H151a1—C15a11.000 (5)H151a2—C15a21.000 (5)
H152a1—C15a11.000 (4)H152a2—C15a21.000 (6)
H141a1—C14a11.000 (5)H141a2—C14a21.000 (5)
H142a1—C14a11.000 (3)H142a2—C14a21.000 (6)
H131a1—C13a11.000 (5)H131a2—C13a21.000 (5)
H132a1—C13a11.000 (4)H132a2—C13a21.000 (6)
H121a1—C12a11.000 (5)H121a2—C12a21.000 (5)
H122a1—C12a11.000 (3)H122a2—C12a21.000 (6)
H111a1—C11a11.000 (5)H111a2—C11a21.000 (5)
H112a1—C11a11.000 (3)H112a2—C11a21.000 (6)
H101a1—C10a11.000 (5)H101a2—C10a21.000 (5)
H102a1—C10a11.000 (3)H102a2—C10a21.000 (6)
H91a1—C9a11.000 (5)H91a2—C9a21.000 (5)
H92a1—C9a11.000 (3)H92a2—C9a21.000 (6)
H81a1—C8a11.000 (5)H81a2—C8a21.000 (5)
H82a1—C8a11.000 (3)H82a2—C8a21.000 (6)
H71a1—C7a11.000 (5)H71a2—C7a21.000 (5)
H72a1—C7a11.000 (3)H72a2—C7a21.000 (6)
H61a1—C6a11.000 (5)H61a2—C6a21.000 (5)
H62a1—C6a11.000 (3)H62a2—C6a21.000 (6)
H51a1—C5a11.000 (5)H51a2—C5a21.000 (5)
H52a1—C5a11.000 (3)H52a2—C5a21.000 (5)
H41a1—C4a11.000 (5)H41a2—C4a21.000 (5)
H42a1—C4a11.000 (3)H42a2—C4a21.000 (6)
H31a1—C3a11.000 (4)H31a2—C3a21.000 (5)
H32a1—C3a11.000 (4)H32a2—C3a21.000 (5)
H21a1—C2a11.000 (3)H21a2—C2a21.000 (6)
H22a1—C2a11.000 (5)H22a2—C2a21.000 (6)
H111—C111.000 (4)H112—C121.000 (6)
H121—C111.000 (5)H122—C121.000 (6)
H161b1—C16b11.000 (3)H161b2—C16b21.000 (5)
H162b1—C16b11.000 (4)H162b2—C16b21.000 (6)
H163b1—C16b11.000 (4)H163b2—C16b21.000 (5)
H151b1—C15b11.000 (4)H151b2—C15b21.000 (6)
H152b1—C15b11.000 (3)H152b2—C15b21.000 (5)
H141b1—C14b11.000 (4)H141b2—C14b21.000 (6)
H142b1—C14b11.000 (3)H142b2—C14b21.000 (5)
H131b1—C13b11.000 (4)H131b2—C13b21.000 (6)
H132b1—C13b11.000 (3)H132b2—C13b21.000 (5)
H121b1—C12b11.000 (4)H121b2—C12b21.000 (6)
H122b1—C12b11.000 (3)H122b2—C12b21.000 (5)
H111b1—C11b11.000 (3)H111b2—C11b21.000 (5)
H112b1—C11b11.000 (4)H112b2—C11b21.000 (6)
H101b1—C10b11.000 (3)H101b2—C10b21.000 (6)
H102b1—C10b11.000 (4)H102b2—C10b21.000 (6)
H91b1—C9b11.000 (4)H91b2—C9b21.000 (6)
H92b1—C9b11.000 (3)H92b2—C9b21.000 (5)
H81b1—C8b11.000 (4)H81b2—C8b21.000 (6)
H82b1—C8b11.000 (3)H82b2—C8b21.000 (5)
H71b1—C7b11.000 (4)H71b2—C7b21.000 (6)
H72b1—C7b11.000 (3)H72b2—C7b21.000 (5)
H61b1—C6b11.000 (4)H61b2—C6b21.000 (6)
H62b1—C6b11.000 (3)H62b2—C6b21.000 (5)
H51b1—C5b11.000 (4)H51b2—C5b21.000 (6)
H52b1—C5b11.000 (3)H52b2—C5b21.000 (5)
H41b1—C4b11.000 (3)H41b2—C4b21.000 (5)
H42b1—C4b11.000 (4)H42b2—C4b21.000 (6)
H31b1—C3b11.000 (3)H31b2—C3b21.000 (5)
H32b1—C3b11.000 (4)H32b2—C3b21.000 (6)
H21b1—C2b11.000 (5)H21b2—C2b21.000 (5)
H22b1—C2b11.000 (4)H22b2—C2b21.000 (5)
H211—C211.000 (5)H212—C221.000 (6)
H161c1—C16c11.000 (4)H161c2—C16c21.000 (5)
H162c1—C16c11.000 (4)H162c2—C16c21.000 (5)
H163c1—C16c11.000 (4)H163c2—C16c21.000 (6)
H151c1—C15c11.000 (5)H151c2—C15c21.000 (5)
H152c1—C15c11.000 (4)H152c2—C15c21.000 (5)
H141c1—C14c11.000 (5)H141c2—C14c21.000 (5)
H142c1—C14c11.000 (4)H142c2—C14c21.000 (5)
H131c1—C13c11.000 (5)H131c2—C13c21.000 (5)
H132c1—C13c11.000 (4)H132c2—C13c21.000 (5)
H121c1—C12c11.000 (5)H121c2—C12c21.000 (5)
H122c1—C12c11.000 (4)H122c2—C12c21.000 (5)
H111c1—C11c11.000 (4)H111c2—C11c21.000 (5)
H112c1—C11c11.000 (5)H112c2—C11c21.000 (5)
H101c1—C10c11.000 (4)H101c2—C10c21.000 (5)
H102c1—C10c11.000 (5)H102c2—C10c21.000 (5)
H91c1—C9c11.000 (4)H91c2—C9c21.000 (5)
H92c1—C9c11.000 (5)H92c2—C9c21.000 (5)
H81c1—C8c11.000 (4)H81c2—C8c21.000 (5)
H82c1—C8c11.000 (4)H82c2—C8c21.000 (5)
H71c1—C7c11.000 (4)H71c2—C7c21.000 (5)
H72c1—C7c11.000 (4)H72c2—C7c21.000 (5)
H61c1—C6c11.000 (4)H61c2—C6c21.000 (5)
H62c1—C6c11.000 (4)H62c2—C6c21.000 (5)
H51c1—C5c11.000 (4)H51c2—C5c21.000 (5)
H52c1—C5c11.000 (4)H52c2—C5c21.000 (5)
H41c1—C4c11.000 (4)H41c2—C4c21.000 (5)
H42c1—C4c11.000 (4)H42c2—C4c21.000 (5)
H31c1—C3c11.000 (4)H31c2—C3c21.000 (5)
H32c1—C3c11.000 (4)H32c2—C3c21.000 (5)
H21c1—C2c11.000 (4)H21c2—C2c21.000 (5)
H22c1—C2c11.000 (4)H22c2—C2c21.000 (5)
H311—C311.000 (4)H312—C321.000 (6)
H321—C311.000 (3)H322—C321.000 (5)
C1a1—O1a1—C11116.98 (16)C1a2—O1a2—C12117.03 (12)
O1a1—C1a1—C2a1110.99 (15)O1a2—C1a2—C2a2111.0 (3)
O1a1—C1a1—O2a1124.5 (2)O1a2—C1a2—O2a2124.4 (4)
C2a1—C1a1—O2a1124.5 (2)C2a2—C1a2—O2a2124.3 (3)
C1a1—C2a1—C3a1109.85 (11)C1a2—C2a2—C3a2109.85 (19)
C1a1—C2a1—H21a1109.4 (2)C1a2—C2a2—H21a2109.4 (3)
C1a1—C2a1—H22a1109.4 (2)C1a2—C2a2—H22a2109.4 (4)
C3a1—C2a1—H21a1109.40 (19)C3a2—C2a2—H21a2109.4 (4)
C3a1—C2a1—H22a1109.39 (19)C3a2—C2a2—H22a2109.4 (3)
H21a1—C2a1—H22a1109.4 (3)H21a2—C2a2—H22a2109.4 (5)
C2a1—C3a1—C4a1109.87 (11)C2a2—C3a2—C4a2109.88 (18)
C2a1—C3a1—H31a1109.39 (19)C2a2—C3a2—H31a2109.4 (4)
C2a1—C3a1—H32a1109.4 (2)C2a2—C3a2—H32a2109.4 (3)
C4a1—C3a1—H31a1109.4 (2)C4a2—C3a2—H31a2109.4 (3)
C4a1—C3a1—H32a1109.4 (2)C4a2—C3a2—H32a2109.4 (4)
H31a1—C3a1—H32a1109.4 (3)H31a2—C3a2—H32a2109.4 (4)
C3a1—C4a1—C5a1109.79 (11)C3a2—C4a2—C5a2109.85 (14)
C3a1—C4a1—H41a1109.4 (2)C3a2—C4a2—H41a2109.4 (3)
C3a1—C4a1—H42a1109.4 (2)C3a2—C4a2—H42a2109.4 (4)
C5a1—C4a1—H41a1109.41 (19)C5a2—C4a2—H41a2109.4 (3)
C5a1—C4a1—H42a1109.4 (2)C5a2—C4a2—H42a2109.4 (3)
H41a1—C4a1—H42a1109.4 (3)H41a2—C4a2—H42a2109.4 (4)
C4a1—C5a1—C6a1109.94 (11)C4a2—C5a2—C6a2109.92 (14)
C4a1—C5a1—H51a1109.37 (19)C4a2—C5a2—H51a2109.4 (3)
C4a1—C5a1—H52a1109.4 (2)C4a2—C5a2—H52a2109.4 (3)
C6a1—C5a1—H51a1109.4 (2)C6a2—C5a2—H51a2109.4 (4)
C6a1—C5a1—H52a1109.4 (2)C6a2—C5a2—H52a2109.4 (4)
H51a1—C5a1—H52a1109.4 (3)H51a2—C5a2—H52a2109.4 (5)
C5a1—C6a1—C7a1109.71 (11)C5a2—C6a2—C7a2109.93 (14)
C5a1—C6a1—H61a1109.4 (2)C5a2—C6a2—H61a2109.4 (3)
C5a1—C6a1—H62a1109.4 (2)C5a2—C6a2—H62a2109.4 (4)
C7a1—C6a1—H61a1109.43 (19)C7a2—C6a2—H61a2109.4 (3)
C7a1—C6a1—H62a1109.4 (2)C7a2—C6a2—H62a2109.4 (3)
H61a1—C6a1—H62a1109.4 (3)H61a2—C6a2—H62a2109.4 (4)
C6a1—C7a1—C8a1110.05 (11)C6a2—C7a2—C8a2109.84 (14)
C6a1—C7a1—H71a1109.35 (19)C6a2—C7a2—H71a2109.4 (3)
C6a1—C7a1—H72a1109.4 (2)C6a2—C7a2—H72a2109.4 (3)
C8a1—C7a1—H71a1109.4 (2)C8a2—C7a2—H71a2109.4 (4)
C8a1—C7a1—H72a1109.4 (2)C8a2—C7a2—H72a2109.4 (4)
H71a1—C7a1—H72a1109.4 (3)H71a2—C7a2—H72a2109.4 (5)
C7a1—C8a1—C9a1109.70 (11)C7a2—C8a2—C9a2110.10 (14)
C7a1—C8a1—H81a1109.4 (2)C7a2—C8a2—H81a2109.3 (3)
C7a1—C8a1—H82a1109.4 (2)C7a2—C8a2—H82a2109.3 (4)
C9a1—C8a1—H81a1109.43 (19)C9a2—C8a2—H81a2109.3 (3)
C9a1—C8a1—H82a1109.4 (2)C9a2—C8a2—H82a2109.4 (3)
H81a1—C8a1—H82a1109.4 (3)H81a2—C8a2—H82a2109.3 (4)
C8a1—C9a1—C10a1110.08 (11)C8a2—C9a2—C10a2109.75 (14)
C8a1—C9a1—H91a1109.35 (19)C8a2—C9a2—H91a2109.4 (3)
C8a1—C9a1—H92a1109.4 (2)C8a2—C9a2—H92a2109.4 (3)
C10a1—C9a1—H91a1109.4 (2)C10a2—C9a2—H91a2109.4 (4)
C10a1—C9a1—H92a1109.4 (2)C10a2—C9a2—H92a2109.4 (4)
H91a1—C9a1—H92a1109.4 (3)H91a2—C9a2—H92a2109.4 (5)
C9a1—C10a1—C11a1109.69 (11)C9a2—C10a2—C11a2110.20 (14)
C9a1—C10a1—H101a1109.43 (19)C9a2—C10a2—H101a2109.3 (3)
C9a1—C10a1—H102a1109.4 (2)C9a2—C10a2—H102a2109.3 (4)
C11a1—C10a1—H101a1109.43 (19)C11a2—C10a2—H101a2109.3 (3)
C11a1—C10a1—H102a1109.4 (2)C11a2—C10a2—H102a2109.3 (3)
H101a1—C10a1—H102a1109.4 (3)H101a2—C10a2—H102a2109.3 (4)
C10a1—C11a1—C12a1110.12 (11)C10a2—C11a2—C12a2109.71 (14)
C10a1—C11a1—H111a1109.34 (19)C10a2—C11a2—H111a2109.4 (3)
C10a1—C11a1—H112a1109.3 (2)C10a2—C11a2—H112a2109.4 (3)
C12a1—C11a1—H111a1109.4 (2)C12a2—C11a2—H111a2109.5 (4)
C12a1—C11a1—H112a1109.3 (2)C12a2—C11a2—H112a2109.4 (4)
H111a1—C11a1—H112a1109.3 (3)H111a2—C11a2—H112a2109.4 (5)
C11a1—C12a1—C13a1109.71 (11)C11a2—C12a2—C13a2110.23 (14)
C11a1—C12a1—H121a1109.42 (19)C11a2—C12a2—H121a2109.3 (3)
C11a1—C12a1—H122a1109.4 (2)C11a2—C12a2—H122a2109.3 (4)
C13a1—C12a1—H121a1109.43 (19)C13a2—C12a2—H121a2109.3 (3)
C13a1—C12a1—H122a1109.4 (2)C13a2—C12a2—H122a2109.4 (3)
H121a1—C12a1—H122a1109.4 (3)H121a2—C12a2—H122a2109.3 (4)
C12a1—C13a1—C14a1110.15 (11)C12a2—C13a2—C14a2109.75 (14)
C12a1—C13a1—H131a1109.33 (19)C12a2—C13a2—H131a2109.4 (4)
C12a1—C13a1—H132a1109.3 (2)C12a2—C13a2—H132a2109.4 (3)
C14a1—C13a1—H131a1109.34 (19)C14a2—C13a2—H131a2109.5 (4)
C14a1—C13a1—H132a1109.3 (2)C14a2—C13a2—H132a2109.4 (4)
H131a1—C13a1—H132a1109.3 (3)H131a2—C13a2—H132a2109.4 (5)
C13a1—C14a1—C15a1109.80 (11)C13a2—C14a2—C15a2110.21 (14)
C13a1—C14a1—H141a1109.41 (19)C13a2—C14a2—H141a2109.3 (3)
C13a1—C14a1—H142a1109.4 (2)C13a2—C14a2—H142a2109.3 (4)
C15a1—C14a1—H141a1109.41 (19)C15a2—C14a2—H141a2109.3 (3)
C15a1—C14a1—H142a1109.4 (2)C15a2—C14a2—H142a2109.4 (3)
H141a1—C14a1—H142a1109.4 (3)H141a2—C14a2—H142a2109.3 (4)
C14a1—C15a1—C16a1110.07 (11)C14a2—C15a2—C16a2109.91 (14)
C14a1—C15a1—H151a1109.36 (19)C14a2—C15a2—H151a2109.4 (4)
C14a1—C15a1—H152a1109.4 (2)C14a2—C15a2—H152a2109.4 (3)
C16a1—C15a1—H151a1109.35 (19)C16a2—C15a2—H151a2109.4 (4)
C16a1—C15a1—H152a1109.4 (2)C16a2—C15a2—H152a2109.4 (4)
H151a1—C15a1—H152a1109.4 (3)H151a2—C15a2—H152a2109.4 (4)
C15a1—C16a1—C17a1109.90 (11)C15a2—C16a2—C17a2110.13 (14)
C15a1—C16a1—H161a1109.39 (19)C15a2—C16a2—H161a2109.4 (3)
C15a1—C16a1—H162a1109.4 (2)C15a2—C16a2—H162a2109.3 (4)
C17a1—C16a1—H161a1109.38 (19)C17a2—C16a2—H161a2109.3 (3)
C17a1—C16a1—H162a1109.4 (2)C17a2—C16a2—H162a2109.3 (3)
H161a1—C16a1—H162a1109.4 (3)H161a2—C16a2—H162a2109.3 (4)
C16a1—C17a1—C18a1109.94 (11)C16a2—C17a2—C18a2110.00 (15)
C16a1—C17a1—H171a1109.38 (19)C16a2—C17a2—H171a2109.4 (4)
C16a1—C17a1—H172a1109.4 (2)C16a2—C17a2—H172a2109.4 (3)
C18a1—C17a1—H171a1109.38 (19)C18a2—C17a2—H171a2109.3 (4)
C18a1—C17a1—H172a1109.4 (2)C18a2—C17a2—H172a2109.4 (4)
H171a1—C17a1—H172a1109.4 (3)H171a2—C17a2—H172a2109.4 (5)
C17a1—C18a1—H181a1109.5 (2)C17a2—C18a2—H181a2109.5 (4)
C17a1—C18a1—H182a1109.48 (19)C17a2—C18a2—H182a2109.5 (4)
C17a1—C18a1—H183a1109.47 (19)C17a2—C18a2—H183a2109.5 (3)
H181a1—C18a1—H182a1109.5 (3)H181a2—C18a2—H182a2109.5 (5)
H181a1—C18a1—H183a1109.5 (3)H181a2—C18a2—H183a2109.4 (5)
H182a1—C18a1—H183a1109.5 (3)H182a2—C18a2—H183a2109.5 (5)
O1a1—C11—C21110.00 (13)O1a2—C12—C22109.85 (15)
O1a1—C11—H111109.4 (2)O1a2—C12—H112109.4 (3)
O1a1—C11—H121109.4 (2)O1a2—C12—H122109.4 (3)
C21—C11—H111109.36 (19)C22—C12—H112109.4 (3)
C21—C11—H121109.37 (19)C22—C12—H122109.4 (3)
H111—C11—H121109.4 (3)H112—C12—H122109.4 (5)
C11—C21—O1b1110.00 (16)C12—C22—O1b2109.86 (15)
C11—C21—C31109.82 (11)C12—C22—C32110.01 (15)
C11—C21—H211109.41 (19)C12—C22—H212109.0 (3)
O1b1—C21—C31108.76 (15)O1b2—C22—C32109.98 (15)
O1b1—C21—H211109.4 (2)O1b2—C22—H212109.0 (3)
C31—C21—H211109.4 (2)C32—C22—H212109.0 (3)
C21—O1b1—C1b1117.14 (17)C22—O1b2—C1b2116.96 (17)
O1b1—C1b1—C2b1110.89 (17)O1b2—C1b2—C2b2111.00 (15)
O1b1—C1b1—O2b1124.5 (2)O1b2—C1b2—O2b2124.6 (2)
C2b1—C1b1—O2b1124.4 (2)C2b2—C1b2—O2b2124.4 (2)
C1b1—C2b1—C3b1110.06 (11)C1b2—C2b2—C3b2109.90 (16)
C1b1—C2b1—H21b1109.4 (2)C1b2—C2b2—H21b2109.4 (3)
C1b1—C2b1—H22b1109.4 (2)C1b2—C2b2—H22b2109.4 (3)
C3b1—C2b1—H21b1109.4 (2)C3b2—C2b2—H21b2109.4 (3)
C3b1—C2b1—H22b1109.4 (2)C3b2—C2b2—H22b2109.4 (4)
H21b1—C2b1—H22b1109.4 (3)H21b2—C2b2—H22b2109.4 (4)
C2b1—C3b1—C4b1109.74 (10)C2b2—C3b2—C4b2109.83 (14)
C2b1—C3b1—H31b1109.4 (2)C2b2—C3b2—H31b2109.4 (3)
C2b1—C3b1—H32b1109.4 (2)C2b2—C3b2—H32b2109.4 (3)
C4b1—C3b1—H31b1109.4 (2)C4b2—C3b2—H31b2109.4 (4)
C4b1—C3b1—H32b1109.42 (19)C4b2—C3b2—H32b2109.4 (3)
H31b1—C3b1—H32b1109.4 (3)H31b2—C3b2—H32b2109.4 (4)
C3b1—C4b1—C5b1110.20 (10)C3b2—C4b2—C5b2110.01 (14)
C3b1—C4b1—H41b1109.3 (2)C3b2—C4b2—H41b2109.4 (4)
C3b1—C4b1—H42b1109.3 (2)C3b2—C4b2—H42b2109.4 (3)
C5b1—C4b1—H41b1109.3 (2)C5b2—C4b2—H41b2109.4 (3)
C5b1—C4b1—H42b1109.3 (2)C5b2—C4b2—H42b2109.4 (4)
H41b1—C4b1—H42b1109.3 (3)H41b2—C4b2—H42b2109.4 (4)
C4b1—C5b1—C6b1109.58 (10)C4b2—C5b2—C6b2109.68 (14)
C4b1—C5b1—H51b1109.5 (2)C4b2—C5b2—H51b2109.4 (4)
C4b1—C5b1—H52b1109.5 (2)C4b2—C5b2—H52b2109.4 (3)
C6b1—C5b1—H51b1109.45 (19)C6b2—C5b2—H51b2109.4 (3)
C6b1—C5b1—H52b1109.5 (2)C6b2—C5b2—H52b2109.4 (4)
H51b1—C5b1—H52b1109.4 (3)H51b2—C5b2—H52b2109.4 (4)
C5b1—C6b1—C7b1110.30 (10)C5b2—C6b2—C7b2110.16 (14)
C5b1—C6b1—H61b1109.31 (19)C5b2—C6b2—H61b2109.3 (3)
C5b1—C6b1—H62b1109.3 (2)C5b2—C6b2—H62b2109.3 (4)
C7b1—C6b1—H61b1109.3 (2)C7b2—C6b2—H61b2109.3 (4)
C7b1—C6b1—H62b1109.3 (2)C7b2—C6b2—H62b2109.3 (3)
H61b1—C6b1—H62b1109.3 (3)H61b2—C6b2—H62b2109.3 (4)
C6b1—C7b1—C8b1109.53 (10)C6b2—C7b2—C8b2109.62 (14)
C6b1—C7b1—H71b1109.5 (2)C6b2—C7b2—H71b2109.4 (4)
C6b1—C7b1—H72b1109.5 (2)C6b2—C7b2—H72b2109.4 (3)
C8b1—C7b1—H71b1109.47 (19)C8b2—C7b2—H71b2109.5 (3)
C8b1—C7b1—H72b1109.5 (2)C8b2—C7b2—H72b2109.5 (4)
H71b1—C7b1—H72b1109.5 (3)H71b2—C7b2—H72b2109.4 (4)
C7b1—C8b1—C9b1110.32 (10)C7b2—C8b2—C9b2110.19 (14)
C7b1—C8b1—H81b1109.30 (19)C7b2—C8b2—H81b2109.3 (3)
C7b1—C8b1—H82b1109.3 (2)C7b2—C8b2—H82b2109.3 (4)
C9b1—C8b1—H81b1109.3 (2)C9b2—C8b2—H81b2109.3 (4)
C9b1—C8b1—H82b1109.3 (2)C9b2—C8b2—H82b2109.3 (3)
H81b1—C8b1—H82b1109.3 (3)H81b2—C8b2—H82b2109.3 (4)
C8b1—C9b1—C10b1109.54 (10)C8b2—C9b2—C10b2109.69 (14)
C8b1—C9b1—H91b1109.5 (2)C8b2—C9b2—H91b2109.4 (4)
C8b1—C9b1—H92b1109.5 (2)C8b2—C9b2—H92b2109.4 (3)
C10b1—C9b1—H91b1109.46 (19)C10b2—C9b2—H91b2109.4 (3)
C10b1—C9b1—H92b1109.5 (2)C10b2—C9b2—H92b2109.4 (4)
H91b1—C9b1—H92b1109.5 (3)H91b2—C9b2—H92b2109.4 (4)
C9b1—C10b1—C11b1110.30 (10)C9b2—C10b2—C11b2110.17 (14)
C9b1—C10b1—H101b1109.3 (2)C9b2—C10b2—H101b2109.5 (4)
C9b1—C10b1—H102b1109.30 (19)C9b2—C10b2—H102b2109.5 (4)
C11b1—C10b1—H101b1109.3 (2)C11b2—C10b2—H101b2109.5 (4)
C11b1—C10b1—H102b1109.3 (2)C11b2—C10b2—H102b2109.5 (4)
H101b1—C10b1—H102b1109.3 (3)H101b2—C10b2—H102b2108.7 (5)
C10b1—C11b1—C12b1109.61 (10)C10b2—C11b2—C12b2109.74 (14)
C10b1—C11b1—H111b1109.4 (2)C10b2—C11b2—H111b2109.4 (3)
C10b1—C11b1—H112b1109.4 (2)C10b2—C11b2—H112b2109.4 (4)
C12b1—C11b1—H111b1109.5 (2)C12b2—C11b2—H111b2109.4 (4)
C12b1—C11b1—H112b1109.45 (19)C12b2—C11b2—H112b2109.4 (3)
H111b1—C11b1—H112b1109.4 (3)H111b2—C11b2—H112b2109.4 (4)
C11b1—C12b1—C13b1110.23 (10)C11b2—C12b2—C13b2110.10 (14)
C11b1—C12b1—H121b1109.32 (19)C11b2—C12b2—H121b2109.3 (3)
C11b1—C12b1—H122b1109.3 (2)C11b2—C12b2—H122b2109.3 (4)
C13b1—C12b1—H121b1109.3 (2)C13b2—C12b2—H121b2109.4 (4)
C13b1—C12b1—H122b1109.3 (2)C13b2—C12b2—H122b2109.4 (3)
H121b1—C12b1—H122b1109.3 (3)H121b2—C12b2—H122b2109.4 (4)
C12b1—C13b1—C14b1109.78 (10)C12b2—C13b2—C14b2109.87 (14)
C12b1—C13b1—H131b1109.4 (2)C12b2—C13b2—H131b2109.4 (4)
C12b1—C13b1—H132b1109.4 (2)C12b2—C13b2—H132b2109.4 (3)
C14b1—C13b1—H131b1109.41 (19)C14b2—C13b2—H131b2109.4 (3)
C14b1—C13b1—H132b1109.4 (2)C14b2—C13b2—H132b2109.4 (4)
H131b1—C13b1—H132b1109.4 (3)H131b2—C13b2—H132b2109.4 (4)
C13b1—C14b1—C15b1110.05 (10)C13b2—C14b2—C15b2110.07 (14)
C13b1—C14b1—H141b1109.36 (19)C13b2—C14b2—H141b2109.4 (3)
C13b1—C14b1—H142b1109.4 (2)C13b2—C14b2—H142b2109.4 (4)
C15b1—C14b1—H141b1109.4 (2)C15b2—C14b2—H141b2109.4 (4)
C15b1—C14b1—H142b1109.4 (2)C15b2—C14b2—H142b2109.4 (3)
H141b1—C14b1—H142b1109.4 (3)H141b2—C14b2—H142b2109.4 (4)
C14b1—C15b1—C16b1109.93 (11)C14b2—C15b2—C16b2109.97 (15)
C14b1—C15b1—H151b1109.4 (2)C14b2—C15b2—H151b2109.4 (4)
C14b1—C15b1—H152b1109.4 (2)C14b2—C15b2—H152b2109.4 (3)
C16b1—C15b1—H151b1109.38 (19)C16b2—C15b2—H151b2109.4 (3)
C16b1—C15b1—H152b1109.4 (2)C16b2—C15b2—H152b2109.4 (4)
H151b1—C15b1—H152b1109.4 (3)H151b2—C15b2—H152b2109.4 (4)
C15b1—C16b1—H161b1109.5 (2)C15b2—C16b2—H161b2109.5 (4)
C15b1—C16b1—H162b1109.49 (19)C15b2—C16b2—H162b2109.5 (3)
C15b1—C16b1—H163b1109.5 (2)C15b2—C16b2—H163b2109.5 (4)
H161b1—C16b1—H162b1109.5 (3)H161b2—C16b2—H162b2109.5 (5)
H161b1—C16b1—H163b1109.5 (3)H161b2—C16b2—H163b2109.4 (4)
H162b1—C16b1—H163b1109.5 (3)H162b2—C16b2—H163b2109.4 (5)
C21—C31—O1c1109.93 (14)C22—C32—O1c2109.88 (15)
C21—C31—H311109.4 (2)C22—C32—H312109.4 (3)
C21—C31—H321109.4 (2)C22—C32—H322109.4 (3)
O1c1—C31—H311109.4 (2)O1c2—C32—H312109.4 (4)
O1c1—C31—H321109.4 (2)O1c2—C32—H322109.4 (4)
H311—C31—H321109.4 (3)H312—C32—H322109.4 (4)
C31—O1c1—C1c1117.09 (17)C32—O1c2—C1c2117.01 (18)
O1c1—C1c1—C2c1110.88 (15)O1c2—C1c2—C2c2110.99 (18)
O1c1—C1c1—O2c1124.46 (19)O1c2—C1c2—O2c2124.5 (2)
C2c1—C1c1—O2c1124.42 (17)C2c2—C1c2—O2c2124.5 (2)
C1c1—C2c1—C3c1109.99 (12)C1c2—C2c2—C3c2110.02 (15)
C1c1—C2c1—H21c1109.4 (2)C1c2—C2c2—H21c2109.3 (3)
C1c1—C2c1—H22c1109.4 (2)C1c2—C2c2—H22c2109.4 (3)
C3c1—C2c1—H21c1109.4 (2)C3c2—C2c2—H21c2109.3 (3)
C3c1—C2c1—H22c1109.37 (19)C3c2—C2c2—H22c2109.4 (3)
H21c1—C2c1—H22c1109.4 (3)H21c2—C2c2—H22c2109.4 (4)
C2c1—C3c1—C4c1109.63 (10)C2c2—C3c2—C4c2109.94 (15)
C2c1—C3c1—H31c1109.43 (19)C2c2—C3c2—H31c2109.4 (3)
C2c1—C3c1—H32c1109.43 (18)C2c2—C3c2—H32c2109.4 (3)
C4c1—C3c1—H31c1109.44 (19)C4c2—C3c2—H31c2109.4 (3)
C4c1—C3c1—H32c1109.43 (17)C4c2—C3c2—H32c2109.4 (3)
H31c1—C3c1—H32c1109.5 (2)H31c2—C3c2—H32c2109.4 (5)
C3c1—C4c1—C5c1110.14 (11)C3c2—C4c2—C5c2109.96 (15)
C3c1—C4c1—H41c1109.34 (19)C3c2—C4c2—H41c2109.4 (3)
C3c1—C4c1—H42c1109.3 (2)C3c2—C4c2—H42c2109.4 (3)
C5c1—C4c1—H41c1109.34 (19)C5c2—C4c2—H41c2109.4 (3)
C5c1—C4c1—H42c1109.3 (2)C5c2—C4c2—H42c2109.4 (4)
H41c1—C4c1—H42c1109.3 (3)H41c2—C4c2—H42c2109.4 (5)
C4c1—C5c1—C6c1109.51 (11)C4c2—C5c2—C6c2110.05 (15)
C4c1—C5c1—H51c1109.46 (19)C4c2—C5c2—H51c2109.4 (3)
C4c1—C5c1—H52c1109.5 (2)C4c2—C5c2—H52c2109.3 (4)
C6c1—C5c1—H51c1109.47 (19)C6c2—C5c2—H51c2109.4 (3)
C6c1—C5c1—H52c1109.5 (2)C6c2—C5c2—H52c2109.4 (3)
H51c1—C5c1—H52c1109.5 (3)H51c2—C5c2—H52c2109.4 (5)
C5c1—C6c1—C7c1110.25 (11)C5c2—C6c2—C7c2109.88 (15)
C5c1—C6c1—H61c1109.31 (19)C5c2—C6c2—H61c2109.4 (3)
C5c1—C6c1—H62c1109.3 (2)C5c2—C6c2—H62c2109.4 (3)
C7c1—C6c1—H61c1109.31 (19)C7c2—C6c2—H61c2109.4 (3)
C7c1—C6c1—H62c1109.3 (2)C7c2—C6c2—H62c2109.4 (4)
H61c1—C6c1—H62c1109.3 (3)H61c2—C6c2—H62c2109.4 (5)
C6c1—C7c1—C8c1109.47 (11)C6c2—C7c2—C8c2110.16 (15)
C6c1—C7c1—H71c1109.47 (19)C6c2—C7c2—H71c2109.3 (3)
C6c1—C7c1—H72c1109.5 (2)C6c2—C7c2—H72c2109.3 (4)
C8c1—C7c1—H71c1109.47 (19)C8c2—C7c2—H71c2109.3 (3)
C8c1—C7c1—H72c1109.5 (2)C8c2—C7c2—H72c2109.3 (3)
H71c1—C7c1—H72c1109.5 (3)H71c2—C7c2—H72c2109.3 (5)
C7c1—C8c1—C9c1110.28 (11)C7c2—C8c2—C9c2109.76 (15)
C7c1—C8c1—H81c1109.31 (19)C7c2—C8c2—H81c2109.4 (3)
C7c1—C8c1—H82c1109.3 (2)C7c2—C8c2—H82c2109.4 (3)
C9c1—C8c1—H81c1109.31 (19)C9c2—C8c2—H81c2109.4 (3)
C9c1—C8c1—H82c1109.3 (2)C9c2—C8c2—H82c2109.4 (4)
H81c1—C8c1—H82c1109.3 (3)H81c2—C8c2—H82c2109.4 (5)
C8c1—C9c1—C10c1109.50 (11)C8c2—C9c2—C10c2110.19 (15)
C8c1—C9c1—H91c1109.5 (2)C8c2—C9c2—H91c2109.3 (4)
C8c1—C9c1—H92c1109.46 (19)C8c2—C9c2—H92c2109.3 (3)
C10c1—C9c1—H91c1109.5 (2)C10c2—C9c2—H91c2109.4 (3)
C10c1—C9c1—H92c1109.47 (19)C10c2—C9c2—H92c2109.3 (3)
H91c1—C9c1—H92c1109.5 (3)H91c2—C9c2—H92c2109.3 (5)
C9c1—C10c1—C11c1110.17 (11)C9c2—C10c2—C11c2109.80 (15)
C9c1—C10c1—H101c1109.3 (2)C9c2—C10c2—H101c2109.4 (3)
C9c1—C10c1—H102c1109.33 (19)C9c2—C10c2—H102c2109.4 (3)
C11c1—C10c1—H101c1109.3 (2)C11c2—C10c2—H101c2109.4 (4)
C11c1—C10c1—H102c1109.33 (19)C11c2—C10c2—H102c2109.5 (3)
H101c1—C10c1—H102c1109.3 (3)H101c2—C10c2—H102c2109.4 (5)
C10c1—C11c1—C12c1109.70 (11)C10c2—C11c2—C12c2110.26 (15)
C10c1—C11c1—H111c1109.4 (2)C10c2—C11c2—H111c2109.3 (4)
C10c1—C11c1—H112c1109.42 (19)C10c2—C11c2—H112c2109.3 (3)
C12c1—C11c1—H111c1109.4 (2)C12c2—C11c2—H111c2109.4 (3)
C12c1—C11c1—H112c1109.42 (19)C12c2—C11c2—H112c2109.3 (3)
H111c1—C11c1—H112c1109.4 (3)H111c2—C11c2—H112c2109.3 (5)
C11c1—C12c1—C13c1110.00 (11)C11c2—C12c2—C13c2109.89 (15)
C11c1—C12c1—H121c1109.36 (19)C11c2—C12c2—H121c2109.4 (3)
C11c1—C12c1—H122c1109.4 (2)C11c2—C12c2—H122c2109.4 (3)
C13c1—C12c1—H121c1109.37 (19)C13c2—C12c2—H121c2109.4 (3)
C13c1—C12c1—H122c1109.4 (2)C13c2—C12c2—H122c2109.4 (4)
H121c1—C12c1—H122c1109.4 (3)H121c2—C12c2—H122c2109.4 (5)
C12c1—C13c1—C14c1109.86 (11)C12c2—C13c2—C14c2110.22 (15)
C12c1—C13c1—H131c1109.38 (19)C12c2—C13c2—H131c2109.3 (3)
C12c1—C13c1—H132c1109.4 (2)C12c2—C13c2—H132c2109.3 (4)
C14c1—C13c1—H131c1109.40 (19)C14c2—C13c2—H131c2109.3 (3)
C14c1—C13c1—H132c1109.4 (2)C14c2—C13c2—H132c2109.3 (3)
H131c1—C13c1—H132c1109.4 (3)H131c2—C13c2—H132c2109.3 (5)
C13c1—C14c1—C15c1109.90 (11)C13c2—C14c2—C15c2109.95 (15)
C13c1—C14c1—H141c1109.38 (19)C13c2—C14c2—H141c2109.4 (3)
C13c1—C14c1—H142c1109.4 (2)C13c2—C14c2—H142c2109.4 (3)
C15c1—C14c1—H141c1109.39 (19)C15c2—C14c2—H141c2109.4 (3)
C15c1—C14c1—H142c1109.4 (2)C15c2—C14c2—H142c2109.4 (4)
H141c1—C14c1—H142c1109.4 (3)H141c2—C14c2—H142c2109.4 (5)
C14c1—C15c1—C16c1109.93 (11)C14c2—C15c2—C16c2110.06 (16)
C14c1—C15c1—H151c1109.38 (19)C14c2—C15c2—H151c2109.4 (3)
C14c1—C15c1—H152c1109.4 (2)C14c2—C15c2—H152c2109.4 (4)
C16c1—C15c1—H151c1109.38 (19)C16c2—C15c2—H151c2109.3 (4)
C16c1—C15c1—H152c1109.4 (2)C16c2—C15c2—H152c2109.3 (3)
H151c1—C15c1—H152c1109.4 (3)H151c2—C15c2—H152c2109.3 (5)
C15c1—C16c1—H161c1109.5 (2)C15c2—C16c2—H161c2109.5 (3)
C15c1—C16c1—H162c1109.47 (19)C15c2—C16c2—H162c2109.5 (4)
C15c1—C16c1—H163c1109.5 (2)C15c2—C16c2—H163c2109.5 (4)
H161c1—C16c1—H162c1109.5 (3)H161c2—C16c2—H162c2109.5 (5)
H161c1—C16c1—H163c1109.5 (3)H161c2—C16c2—H163c2109.4 (5)
H162c1—C16c1—H163c1109.5 (3)H162c2—C16c2—H163c2109.5 (5)
(PSS-BPR2-2_1-XPERT-C_publ) 1-palmitoyl-2,3-disteraoylglycerol top
Crystal data top
C55H106O6Z = 8
Mr = 863.45Dx = 1.001 Mg m3
Monoclinic, C2/cMelting point: 337 K
a = 22.6508 (6) ÅCu Kα radiation, λ = 1.54059 Å
b = 5.6532 (3) ÅT = 297 K
c = 89.462 (4) ÅParticle morphology: powder
β = 90.012 (6)°white
V = 11455.5 (8) Å3cylinder, 12 × 0.7 mm
Data collection top
Xpert-Pro
diffractometer
Data collection mode: transmission
Radiation source: Sealed X-ray tube, PANalytical Long Fine Focus TubeScan method: continuous
Specimen mounting: capillary2θmin = 0.788°, 2θmax = 44.988°, 2θstep = 0.008°
Refinement top
Least-squares matrix: fullProfile function: CW Profile function number 4 with 21 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 219.985 #2(GV) = -183.053 #3(GW) = 9.188 #4(GP) = 0.000 #5(LX) = 0.389 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0063 #11(H/L) = 0.0138 #12(eta) = 0.1488 #13(S400 ) = 8.3E-04 #14(S040 ) = 7.7E+00 #15(S004 ) = 9.7E-05 #16(S220 ) = -8.4E-02 #17(S202 ) = 2.0E-03 #18(S022 ) = -1.8E-03 #19(S301 ) = -1.6E-03 #20(S103 ) = 7.1E-04 #21(S121 ) = 6.7E-02 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rp = 0.069540 parameters
Rwp = 0.106547 restraints
Rexp = 0.037H-atom parameters constrained
R(F2) = 0.12989(Δ/σ)max = 0.09
χ2 = 9.548Background function: GSAS Background function number 1 with 21 terms. Shifted Chebyshev function of 1st kind 1: 274.155 2: -150.935 3: 88.8825 4: -189.327 5: 169.700 6: -85.2083 7: 112.154 8: -147.710 9: 99.3648 10: -57.5339 11: 91.4331 12: -104.507 13: 29.7096 14: -32.5768 15: 63.1541 16: -32.3017 17: 11.4281 18: -17.7586 19: 19.7009 20: -5.12107 21: -0.508455
5526 data pointsPreferred orientation correction: March-Dollase AXIS 1 Ratio= 0.98873 h= 0.000 k= 0.000 l= 1.000 Prefered orientation correction range: Min= 0.98319, Max= 1.03449
Crystal data top
C55H106O6β = 90.012 (6)°
Mr = 863.45V = 11455.5 (8) Å3
Monoclinic, C2/cZ = 8
a = 22.6508 (6) ÅCu Kα radiation, λ = 1.54059 Å
b = 5.6532 (3) ÅT = 297 K
c = 89.462 (4) Åcylinder, 12 × 0.7 mm
Data collection top
Xpert-Pro
diffractometer
Scan method: continuous
Specimen mounting: capillary2θmin = 0.788°, 2θmax = 44.988°, 2θstep = 0.008°
Data collection mode: transmission
Refinement top
Rp = 0.0695526 data points
Rwp = 0.106540 parameters
Rexp = 0.037547 restraints
R(F2) = 0.12989H-atom parameters constrained
χ2 = 9.548
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O1a0.39138 (10)0.2100 (6)0.72869 (2)0.0253*
C1a0.42596 (7)0.1114 (6)0.71840 (2)0.0253*
C2a0.38990 (9)0.0088 (5)0.70596 (2)0.0253*
O2a0.47875 (10)0.1296 (15)0.71807 (6)0.0253*
C3a0.43081 (9)0.0759 (5)0.69365 (2)0.0253*
C4a0.39456 (9)0.1793 (4)0.68098 (2)0.0253*
C5a0.43506 (9)0.3024 (4)0.66992 (2)0.0253*
C6a0.39861 (9)0.4018 (5)0.65713 (2)0.0253*
C7a0.43879 (9)0.4877 (5)0.64467 (2)0.0253*
C8a0.40161 (9)0.5757 (5)0.63168 (2)0.0253*
C9a0.44118 (9)0.6804 (4)0.61968 (2)0.0253*
C10a0.40374 (9)0.7931 (4)0.60752 (2)0.0253*
C11a0.44317 (9)0.8930 (4)0.59530 (2)0.0253*
C12a0.40552 (9)0.9999 (5)0.58297 (2)0.0253*
C13a0.44467 (9)1.0942 (5)0.57052 (2)0.0253*
C14a0.40699 (9)1.2021 (4)0.55819 (2)0.0253*
C15a0.44604 (9)1.3133 (4)0.54626 (2)0.0253*
C16a0.40848 (11)1.4204 (5)0.53389 (3)0.0253*
C10.42030 (9)0.3081 (4)0.74191 (2)0.0253*
C20.38425 (8)0.5056 (3)0.74850 (2)0.0253*
O1b0.34768 (9)0.6155 (6)0.73696 (3)0.0253*
C1b0.29414 (8)0.6895 (6)0.740987 (18)0.0253*
C2b0.26237 (10)0.7987 (4)0.72799 (2)0.0253*
O2b0.27203 (17)0.6531 (14)0.75297 (3)0.0253*
C3b0.23092 (10)0.6075 (4)0.71911 (2)0.0253*
C4b0.25478 (11)0.6028 (4)0.70326 (2)0.0253*
C5b0.23935 (11)0.3692 (4)0.69587 (2)0.0253*
C6b0.26478 (11)0.3663 (4)0.68018 (2)0.0253*
C7b0.24392 (11)0.1478 (4)0.67184 (2)0.0253*
C8b0.26729 (11)0.1562 (4)0.65593 (2)0.0253*
C9b0.24198 (11)0.0462 (4)0.64678 (2)0.0253*
C10b0.26409 (11)0.0279 (4)0.63079 (2)0.0253*
C11b0.24376 (11)0.2409 (4)0.62181 (2)0.0253*
C12b0.27106 (11)0.2339 (4)0.60630 (2)0.0253*
C13b0.24826 (11)0.4394 (4)0.59697 (2)0.0253*
C14b0.27130 (11)0.4189 (4)0.58107 (2)0.0253*
C15b0.24615 (11)0.6166 (4)0.57146 (2)0.0253*
C16b0.27184 (11)0.6051 (4)0.55575 (2)0.0253*
C17b0.25372 (11)0.8230 (4)0.54686 (2)0.0253*
C18b0.27725 (12)0.8083 (5)0.53096 (2)0.0253*
C30.42430 (10)0.6873 (4)0.75540 (2)0.0253*
O1c0.4134 (2)0.7055 (4)0.77146 (2)0.0253*
C1c0.42595 (18)0.5171 (3)0.779802 (18)0.0253*
C2c0.40612 (13)0.5537 (3)0.79560 (2)0.0253*
O2c0.4414 (3)0.3294 (4)0.77492 (4)0.0253*
C3c0.40310 (13)0.3151 (3)0.80333 (2)0.0253*
C4c0.41044 (13)0.3469 (3)0.82006 (2)0.0253*
C5c0.41491 (13)0.1061 (3)0.82752 (2)0.0253*
C6c0.40317 (13)0.1318 (4)0.84415 (2)0.0253*
C7c0.41553 (13)0.1004 (4)0.85207 (2)0.0253*
C8c0.40650 (13)0.0685 (3)0.86877 (2)0.0253*
C9c0.41585 (13)0.3027 (3)0.87674 (2)0.0253*
C10c0.40313 (13)0.2738 (4)0.89331 (2)0.0253*
C11c0.41502 (13)0.5049 (4)0.90145 (2)0.0253*
C12c0.40470 (13)0.4716 (4)0.91809 (2)0.0253*
C13c0.41603 (13)0.7022 (4)0.92634 (2)0.0253*
C14c0.40136 (12)0.6728 (4)0.94283 (2)0.0253*
C15c0.41536 (12)0.8992 (4)0.95133 (2)0.0253*
C16c0.40210 (13)0.8678 (4)0.96789 (2)0.0253*
C17c0.41554 (12)1.0950 (4)0.97633 (2)0.0253*
C18c0.39906 (13)1.0674 (5)0.99270 (2)0.0253*
H161a0.3859 (3)1.5584 (9)0.53792 (8)0.0507*
H162a0.3802 (3)1.2991 (10)0.53003 (8)0.0507*
H163a0.4346 (3)1.4748 (14)0.52555 (6)0.0507*
H151a0.4707 (3)1.4404 (10)0.55091 (8)0.0507*
H152a0.4725 (3)1.1895 (10)0.54191 (8)0.0507*
H141a0.3822 (3)1.0755 (10)0.55354 (8)0.0507*
H142a0.3807 (3)1.3262 (10)0.56257 (8)0.0507*
H131a0.4717 (3)1.2176 (10)0.57468 (8)0.0507*
H132a0.4686 (3)0.9614 (9)0.56631 (8)0.0507*
H121a0.3786 (3)0.8756 (10)0.57885 (8)0.0507*
H122a0.3814 (3)1.1322 (9)0.58719 (8)0.0507*
H111a0.4692 (3)1.0182 (10)0.59964 (8)0.0507*
H112a0.4681 (3)0.7634 (10)0.59106 (8)0.0507*
H101a0.3769 (3)0.6709 (10)0.60314 (8)0.0507*
H102a0.3796 (3)0.9237 (10)0.61194 (8)0.0507*
H91a0.4674 (3)0.8030 (10)0.62425 (8)0.0507*
H92a0.4659 (3)0.5519 (10)0.61523 (8)0.0507*
H81a0.3788 (3)0.4404 (9)0.62738 (8)0.0507*
H82a0.3736 (3)0.6994 (10)0.63533 (9)0.0507*
H71a0.4641 (3)0.6195 (9)0.64848 (8)0.0507*
H72a0.4644 (3)0.3544 (9)0.64123 (9)0.0507*
H61a0.3719 (3)0.2756 (10)0.65317 (8)0.0507*
H62a0.3744 (3)0.5372 (9)0.66087 (9)0.0507*
H51a0.4564 (3)0.4342 (9)0.67507 (8)0.0507*
H52a0.4644 (3)0.1862 (10)0.66593 (8)0.0507*
H41a0.3727 (3)0.0492 (10)0.67581 (8)0.0507*
H42a0.3657 (3)0.2960 (10)0.68513 (8)0.0507*
H31a0.4545 (3)0.0605 (9)0.68983 (8)0.0507*
H32a0.4579 (3)0.1998 (10)0.69770 (8)0.0507*
H21a0.3662 (3)0.1275 (9)0.70978 (8)0.0507*
H22a0.3628 (3)0.1326 (10)0.70188 (8)0.0507*
H110.4252 (4)0.1802 (10)0.74954 (6)0.0507*
H120.4600 (2)0.3702 (13)0.73902 (9)0.0507*
H181b0.2647 (4)0.6555 (9)0.52631 (8)0.0507*
H182b0.32134 (19)0.8168 (16)0.53111 (10)0.0507*
H183b0.2613 (3)0.9431 (9)0.52495 (7)0.0507*
H171b0.20967 (19)0.8337 (16)0.54656 (10)0.0507*
H172b0.2700 (3)0.9677 (9)0.55179 (8)0.0507*
H161b0.31589 (19)0.5980 (16)0.55638 (10)0.0507*
H162b0.2569 (3)0.4599 (9)0.55060 (8)0.0507*
H151b0.20226 (19)0.5993 (15)0.57093 (10)0.0507*
H152b0.2561 (4)0.7725 (8)0.57609 (8)0.0507*
H141b0.2592 (4)0.2627 (8)0.57680 (8)0.0507*
H142b0.31535 (19)0.4299 (16)0.58117 (10)0.0507*
H131b0.2621 (3)0.5917 (9)0.60145 (8)0.0507*
H132b0.20413 (19)0.4365 (16)0.59686 (10)0.0507*
H121b0.2604 (4)0.0813 (9)0.60133 (8)0.0507*
H122b0.31499 (19)0.2455 (16)0.60719 (10)0.0507*
H111b0.2563 (4)0.3891 (9)0.62702 (8)0.0507*
H112b0.19975 (19)0.2381 (16)0.62092 (10)0.0507*
H101b0.2481 (3)0.1195 (9)0.62611 (8)0.0507*
H102b0.30820 (19)0.0215 (16)0.63079 (10)0.0507*
H91b0.19789 (19)0.0372 (16)0.64688 (10)0.0507*
H92b0.2549 (4)0.2002 (9)0.65120 (8)0.0507*
H81b0.31131 (19)0.1430 (15)0.65614 (10)0.0507*
H82b0.2559 (4)0.3101 (9)0.65124 (8)0.0507*
H71b0.19978 (19)0.1440 (16)0.67169 (10)0.0507*
H72b0.2592 (3)0.0029 (9)0.67697 (8)0.0507*
H61b0.30886 (19)0.3651 (16)0.68079 (10)0.0507*
H62b0.2516 (4)0.5113 (9)0.67472 (7)0.0507*
H51b0.19547 (19)0.3515 (15)0.69538 (10)0.0507*
H52b0.2565 (3)0.2359 (9)0.70180 (7)0.0507*
H41b0.2370 (3)0.7355 (9)0.69740 (7)0.0507*
H42b0.29867 (19)0.6218 (15)0.70348 (10)0.0507*
H31b0.2378 (4)0.4501 (8)0.72391 (8)0.0507*
H32b0.1876 (2)0.6416 (15)0.71885 (10)0.0507*
H21b0.2914 (3)0.8812 (12)0.72138 (7)0.0507*
H22b0.2328 (3)0.9159 (10)0.73173 (9)0.0507*
H210.3580 (3)0.4391 (13)0.75646 (6)0.0507*
H181c0.4214 (3)0.9315 (9)0.99709 (8)0.0507*
H182c0.3557 (2)1.0367 (15)0.99357 (10)0.0507*
H183c0.4092 (4)1.2158 (9)0.99822 (7)0.0507*
H171c0.4586 (2)1.1313 (15)0.97553 (10)0.0507*
H172c0.3923 (3)1.2281 (9)0.97189 (8)0.0507*
H161c0.3595 (2)0.8269 (15)0.96921 (10)0.0507*
H162c0.4270 (3)0.7369 (10)0.97200 (8)0.0507*
H151c0.4581 (2)0.9387 (15)0.95003 (10)0.0507*
H152c0.3908 (3)1.0315 (9)0.94727 (8)0.0507*
H141c0.3584 (2)0.6357 (15)0.94391 (10)0.0507*
H142c0.4252 (3)0.5395 (9)0.94705 (8)0.0507*
H131c0.4585 (2)0.7467 (14)0.92523 (10)0.0507*
H132c0.3907 (3)0.8294 (10)0.92195 (8)0.0507*
H121c0.3630 (2)0.4209 (14)0.91979 (10)0.0507*
H122c0.4320 (3)0.3470 (10)0.92196 (8)0.0507*
H111c0.4569 (2)0.5541 (14)0.89971 (9)0.0507*
H112c0.3879 (3)0.6301 (10)0.89757 (8)0.0507*
H101c0.3608 (2)0.2283 (14)0.89469 (10)0.0507*
H102c0.4290 (3)0.1469 (10)0.89749 (8)0.0507*
H91c0.4577 (2)0.3549 (14)0.87535 (10)0.0507*
H92c0.3886 (3)0.4241 (10)0.87243 (8)0.0507*
H81c0.3655 (2)0.0111 (14)0.87068 (9)0.0507*
H82c0.4354 (3)0.0504 (10)0.87263 (8)0.0507*
H71c0.4572 (2)0.1498 (14)0.85010 (9)0.0507*
H72c0.3880 (3)0.2247 (10)0.84825 (8)0.0507*
H61c0.3610 (2)0.1771 (14)0.84573 (10)0.0507*
H62c0.4294 (3)0.2577 (10)0.84834 (8)0.0507*
H51c0.4554 (2)0.0401 (13)0.82595 (10)0.0507*
H52c0.3851 (3)0.0034 (11)0.82303 (8)0.0507*
H41c0.3756 (2)0.4343 (12)0.82414 (8)0.0507*
H42c0.4472 (2)0.4397 (12)0.82208 (9)0.0507*
H31c0.3640 (2)0.2398 (13)0.80122 (9)0.0507*
H32c0.4354 (2)0.2111 (11)0.79945 (8)0.0507*
H21c0.4349 (3)0.6579 (11)0.80095 (8)0.0507*
H22c0.3662 (2)0.6291 (13)0.79569 (10)0.0507*
H310.4169 (4)0.8445 (8)0.75062 (8)0.0507*
H320.4664 (2)0.6407 (14)0.75370 (9)0.0507*
Geometric parameters (Å, º) top
O1a—C1a1.331 (3)C4c—C3c1.517 (3)
O1a—C11.462 (3)C4c—C5c1.519 (3)
C1a—O1a1.331 (3)C4c—H41c1.000 (6)
C1a—C2a1.498 (3)C4c—H42c1.000 (6)
C1a—O2a1.200 (3)C5c—C4c1.519 (3)
C2a—C1a1.498 (3)C5c—C6c1.518 (3)
C2a—C3a1.517 (3)C5c—H51c1.000 (6)
C2a—H21a0.999 (6)C5c—H52c1.000 (7)
C2a—H22a1.000 (6)C6c—C5c1.518 (3)
O2a—C1a1.200 (3)C6c—C7c1.518 (3)
C3a—C2a1.517 (3)C6c—H61c1.000 (6)
C3a—C4a1.516 (3)C6c—H62c1.000 (6)
C3a—H31a0.999 (6)C7c—C6c1.518 (3)
C3a—H32a1.000 (6)C7c—C8c1.519 (3)
C4a—C3a1.516 (3)C7c—H71c1.000 (6)
C4a—C5a1.518 (3)C7c—H72c1.000 (6)
C4a—H41a1.000 (6)C8c—C7c1.519 (3)
C4a—H42a1.000 (6)C8c—C9c1.519 (3)
C5a—C4a1.518 (3)C8c—H81c1.000 (6)
C5a—C6a1.519 (3)C8c—H82c1.000 (6)
C5a—H51a1.000 (6)C9c—C8c1.519 (3)
C5a—H52a1.000 (6)C9c—C10c1.519 (3)
C6a—C5a1.519 (3)C9c—H91c1.000 (6)
C6a—C7a1.518 (3)C9c—H92c1.000 (6)
C6a—H61a1.000 (6)C10c—C9c1.519 (3)
C6a—H62a1.000 (6)C10c—C11c1.520 (3)
C7a—C6a1.518 (3)C10c—H101c1.000 (6)
C7a—C8a1.519 (3)C10c—H102c1.000 (6)
C7a—H71a1.000 (6)C11c—C10c1.520 (3)
C7a—H72a1.000 (6)C11c—C12c1.519 (3)
C8a—C7a1.519 (3)C11c—H111c1.000 (6)
C8a—C9a1.519 (3)C11c—H112c1.000 (6)
C8a—H81a1.000 (6)C12c—C11c1.519 (3)
C8a—H82a1.000 (6)C12c—C13c1.520 (3)
C9a—C8a1.519 (3)C12c—H121c0.999 (6)
C9a—C10a1.520 (3)C12c—H122c0.999 (6)
C9a—H91a1.000 (6)C13c—C12c1.520 (3)
C9a—H92a1.000 (6)C13c—C14c1.521 (3)
C10a—C9a1.520 (3)C13c—H131c1.000 (6)
C10a—C11a1.520 (3)C13c—H132c1.000 (6)
C10a—H101a1.000 (6)C14c—C13c1.521 (3)
C10a—H102a1.000 (6)C14c—C15c1.522 (3)
C11a—C10a1.520 (3)C14c—H141c1.000 (5)
C11a—C12a1.520 (3)C14c—H142c1.000 (6)
C11a—H111a1.000 (6)C15c—C14c1.522 (3)
C11a—H112a1.000 (6)C15c—C16c1.522 (3)
C12a—C11a1.520 (3)C15c—H151c1.000 (6)
C12a—C13a1.521 (3)C15c—H152c1.000 (6)
C12a—H121a1.000 (6)C16c—C15c1.522 (3)
C12a—H122a1.000 (6)C16c—C17c1.521 (3)
C13a—C12a1.521 (3)C16c—H161c1.000 (6)
C13a—C14a1.522 (3)C16c—H162c1.000 (6)
C13a—H131a1.000 (6)C17c—C16c1.521 (3)
C13a—H132a1.000 (6)C17c—C18c1.520 (3)
C14a—C13a1.522 (3)C17c—H171c1.000 (5)
C14a—C15a1.522 (3)C17c—H172c1.000 (6)
C14a—H141a1.000 (6)C18c—C17c1.520 (3)
C14a—H142a1.000 (6)C18c—H181c1.000 (7)
C15a—C14a1.522 (3)C18c—H182c1.000 (5)
C15a—C16a1.521 (3)C18c—H183c1.000 (6)
C15a—H151a1.000 (6)H161a—C16a1.000 (6)
C15a—H152a1.000 (6)H162a—C16a1.000 (6)
C16a—C15a1.521 (3)H163a—C16a1.000 (6)
C16a—H161a1.000 (6)H151a—C15a1.000 (6)
C16a—H162a1.000 (6)H152a—C15a1.000 (6)
C16a—H163a1.000 (6)H141a—C14a1.000 (6)
C1—O1a1.462 (3)H142a—C14a1.000 (6)
C1—C21.503 (3)H131a—C13a1.000 (6)
C1—H111.001 (6)H132a—C13a1.000 (6)
C1—H121.000 (6)H121a—C12a1.000 (6)
C2—C11.503 (3)H122a—C12a1.000 (6)
C2—O1b1.462 (3)H111a—C11a1.000 (6)
C2—C31.503 (3)H112a—C11a1.000 (6)
C2—H211.001 (6)H101a—C10a1.000 (6)
O1b—C21.462 (3)H102a—C10a1.000 (6)
O1b—C1b1.332 (3)H91a—C9a1.000 (6)
C1b—O1b1.332 (3)H92a—C9a1.000 (6)
C1b—C2b1.500 (3)H81a—C8a1.000 (6)
C1b—O2b1.201 (3)H82a—C8a1.000 (6)
C2b—C1b1.500 (3)H71a—C7a1.000 (6)
C2b—C3b1.519 (3)H72a—C7a1.000 (6)
C2b—H21b1.001 (6)H61a—C6a1.000 (6)
C2b—H22b1.000 (6)H62a—C6a1.000 (6)
O2b—C1b1.201 (3)H51a—C5a1.000 (6)
C3b—C2b1.519 (3)H52a—C5a1.000 (6)
C3b—C4b1.518 (3)H41a—C4a1.000 (6)
C3b—H31b1.000 (6)H42a—C4a1.000 (6)
C3b—H32b1.000 (5)H31a—C3a0.999 (6)
C4b—C3b1.518 (3)H32a—C3a1.000 (6)
C4b—C5b1.518 (3)H21a—C2a0.999 (6)
C4b—H41b1.000 (6)H22a—C2a1.000 (6)
C4b—H42b1.000 (5)H11—C11.001 (6)
C5b—C4b1.518 (3)H12—C11.000 (6)
C5b—C6b1.517 (3)H181b—C18b1.000 (6)
C5b—H51b1.000 (5)H182b—C18b1.000 (5)
C5b—H52b1.000 (6)H183b—C18b1.001 (6)
C6b—C5b1.517 (3)H171b—C17b1.000 (5)
C6b—C7b1.519 (3)H172b—C17b1.000 (6)
C6b—H61b1.000 (5)H161b—C16b1.000 (5)
C6b—H62b1.000 (6)H162b—C16b1.000 (6)
C7b—C6b1.519 (3)H151b—C15b1.000 (5)
C7b—C8b1.519 (3)H152b—C15b1.000 (6)
C7b—H71b1.000 (5)H141b—C14b1.000 (6)
C7b—H72b1.001 (6)H142b—C14b1.000 (5)
C8b—C7b1.519 (3)H131b—C13b1.000 (6)
C8b—C9b1.519 (3)H132b—C13b1.000 (5)
C8b—H81b1.000 (5)H121b—C12b1.000 (6)
C8b—H82b1.000 (6)H122b—C12b1.000 (5)
C9b—C8b1.519 (3)H111b—C11b1.000 (6)
C9b—C10b1.520 (3)H112b—C11b1.000 (5)
C9b—H91b1.000 (5)H101b—C10b1.000 (6)
C9b—H92b1.000 (6)H102b—C10b1.000 (5)
C10b—C9b1.520 (3)H91b—C9b1.000 (5)
C10b—C11b1.519 (3)H92b—C9b1.000 (6)
C10b—H101b1.000 (6)H81b—C8b1.000 (5)
C10b—H102b1.000 (5)H82b—C8b1.000 (6)
C11b—C10b1.519 (3)H71b—C7b1.000 (5)
C11b—C12b1.520 (3)H72b—C7b1.001 (6)
C11b—H111b1.000 (6)H61b—C6b1.000 (5)
C11b—H112b1.000 (5)H62b—C6b1.000 (6)
C12b—C11b1.520 (3)H51b—C5b1.000 (5)
C12b—C13b1.520 (3)H52b—C5b1.000 (6)
C12b—H121b1.000 (6)H41b—C4b1.000 (6)
C12b—H122b1.000 (5)H42b—C4b1.000 (5)
C13b—C12b1.520 (3)H31b—C3b1.000 (6)
C13b—C14b1.520 (3)H32b—C3b1.000 (5)
C13b—H131b1.000 (6)H21b—C2b1.001 (6)
C13b—H132b1.000 (5)H22b—C2b1.000 (6)
C14b—C13b1.520 (3)H21—C21.001 (6)
C14b—C15b1.521 (3)H181c—C18c1.000 (7)
C14b—H141b1.000 (6)H182c—C18c1.000 (5)
C14b—H142b1.000 (5)H183c—C18c1.000 (6)
C15b—C14b1.521 (3)H171c—C17c1.000 (5)
C15b—C16b1.522 (3)H172c—C17c1.000 (6)
C15b—H151b1.000 (5)H161c—C16c1.000 (6)
C15b—H152b1.000 (6)H162c—C16c1.000 (6)
C16b—C15b1.522 (3)H151c—C15c1.000 (6)
C16b—C17b1.522 (3)H152c—C15c1.000 (6)
C16b—H161b1.000 (5)H141c—C14c1.000 (5)
C16b—H162b1.000 (6)H142c—C14c1.000 (6)
C17b—C16b1.522 (3)H131c—C13c1.000 (6)
C17b—C18b1.521 (3)H132c—C13c1.000 (6)
C17b—H171b1.000 (5)H121c—C12c0.999 (6)
C17b—H172b1.000 (6)H122c—C12c0.999 (6)
C18b—C17b1.521 (3)H111c—C11c1.000 (6)
C18b—H181b1.000 (6)H112c—C11c1.000 (6)
C18b—H182b1.000 (5)H101c—C10c1.000 (6)
C18b—H183b1.001 (6)H102c—C10c1.000 (6)
C3—C21.503 (3)H91c—C9c1.000 (6)
C3—O1c1.462 (3)H92c—C9c1.000 (6)
C3—H311.000 (6)H81c—C8c1.000 (6)
C3—H321.000 (5)H82c—C8c1.000 (6)
O1c—C31.462 (3)H71c—C7c1.000 (6)
O1c—C1c1.331 (3)H72c—C7c1.000 (6)
C1c—O1c1.331 (3)H61c—C6c1.000 (6)
C1c—C2c1.498 (3)H62c—C6c1.000 (6)
C1c—O2c1.200 (4)H51c—C5c1.000 (6)
C2c—C1c1.498 (3)H52c—C5c1.000 (7)
C2c—C3c1.517 (3)H41c—C4c1.000 (6)
C2c—H21c1.000 (7)H42c—C4c1.000 (6)
C2c—H22c1.000 (6)H31c—C3c1.000 (6)
O2c—C1c1.200 (4)H32c—C3c1.000 (6)
C3c—C2c1.517 (3)H21c—C2c1.000 (7)
C3c—C4c1.517 (3)H22c—C2c1.000 (6)
C3c—H31c1.000 (6)H31—C31.000 (6)
C3c—H32c1.000 (6)H32—C31.000 (5)
C1a—O1a—C1117.06 (19)C11b—C10b—H102b109.4 (5)
O1a—C1a—C2a110.80 (16)H101b—C10b—H102b109.3 (7)
O1a—C1a—O2a124.6 (4)C10b—C11b—C12b109.81 (18)
C2a—C1a—O2a123.9 (3)C10b—C11b—H111b109.4 (4)
C1a—C2a—C3a109.19 (16)C10b—C11b—H112b109.3 (5)
C1a—C2a—H21a109.7 (5)C12b—C11b—H111b109.4 (4)
C1a—C2a—H22a109.6 (4)C12b—C11b—H112b109.4 (5)
C3a—C2a—H21a109.5 (4)H111b—C11b—H112b109.5 (7)
C3a—C2a—H22a109.4 (4)C11b—C12b—C13b110.05 (18)
H21a—C2a—H22a109.6 (5)C11b—C12b—H121b109.3 (5)
C2a—C3a—C4a109.48 (16)C11b—C12b—H122b109.3 (5)
C2a—C3a—H31a109.4 (4)C13b—C12b—H121b109.5 (4)
C2a—C3a—H32a109.5 (4)C13b—C12b—H122b109.4 (5)
C4a—C3a—H31a109.4 (5)H121b—C12b—H122b109.3 (7)
C4a—C3a—H32a109.5 (4)C12b—C13b—C14b109.80 (18)
H31a—C3a—H32a109.5 (5)C12b—C13b—H131b109.4 (4)
C3a—C4a—C5a109.67 (16)C12b—C13b—H132b109.4 (5)
C3a—C4a—H41a109.3 (4)C14b—C13b—H131b109.4 (5)
C3a—C4a—H42a109.3 (4)C14b—C13b—H132b109.4 (5)
C5a—C4a—H41a109.5 (4)H131b—C13b—H132b109.3 (7)
C5a—C4a—H42a109.6 (4)C13b—C14b—C15b110.16 (18)
H41a—C4a—H42a109.5 (5)C13b—C14b—H141b109.3 (5)
C4a—C5a—C6a109.41 (16)C13b—C14b—H142b109.2 (5)
C4a—C5a—H51a109.4 (4)C15b—C14b—H141b109.3 (4)
C4a—C5a—H52a109.5 (4)C15b—C14b—H142b109.5 (5)
C6a—C5a—H51a109.5 (4)H141b—C14b—H142b109.4 (7)
C6a—C5a—H52a109.6 (4)C14b—C15b—C16b110.33 (18)
H51a—C5a—H52a109.5 (5)C14b—C15b—H151b109.1 (5)
C5a—C6a—C7a110.20 (16)C14b—C15b—H152b109.2 (4)
C5a—C6a—H61a109.3 (4)C16b—C15b—H151b109.4 (5)
C5a—C6a—H62a109.2 (5)C16b—C15b—H152b109.5 (5)
C7a—C6a—H61a109.3 (4)H151b—C15b—H152b109.3 (7)
C7a—C6a—H62a109.3 (4)C15b—C16b—C17b110.19 (18)
H61a—C6a—H62a109.4 (5)C15b—C16b—H161b109.4 (5)
C6a—C7a—C8a109.50 (16)C15b—C16b—H162b109.3 (4)
C6a—C7a—H71a109.4 (5)C17b—C16b—H161b109.3 (5)
C6a—C7a—H72a109.5 (4)C17b—C16b—H162b109.4 (4)
C8a—C7a—H71a109.5 (4)H161b—C16b—H162b109.3 (7)
C8a—C7a—H72a109.5 (5)C16b—C17b—C18b110.49 (19)
H71a—C7a—H72a109.5 (5)C16b—C17b—H171b109.4 (5)
C7a—C8a—C9a109.96 (16)C16b—C17b—H172b109.4 (4)
C7a—C8a—H81a109.3 (4)C18b—C17b—H171b109.2 (5)
C7a—C8a—H82a109.4 (5)C18b—C17b—H172b109.2 (5)
C9a—C8a—H81a109.3 (4)H171b—C17b—H172b109.2 (7)
C9a—C8a—H82a109.5 (4)C17b—C18b—H181b109.6 (5)
H81a—C8a—H82a109.5 (5)C17b—C18b—H182b109.6 (5)
C8a—C9a—C10a109.89 (16)C17b—C18b—H183b109.5 (4)
C8a—C9a—H91a109.4 (4)H181b—C18b—H182b109.4 (7)
C8a—C9a—H92a109.2 (4)H181b—C18b—H183b109.4 (6)
C10a—C9a—H91a109.5 (4)H182b—C18b—H183b109.4 (7)
C10a—C9a—H92a109.4 (4)C2—C3—O1c110.5 (2)
H91a—C9a—H92a109.5 (5)C2—C3—H31109.3 (5)
C9a—C10a—C11a110.03 (16)C2—C3—H32109.4 (5)
C9a—C10a—H101a109.3 (4)O1c—C3—H31109.2 (4)
C9a—C10a—H102a109.4 (4)O1c—C3—H32109.2 (5)
C11a—C10a—H101a109.4 (4)H31—C3—H32109.2 (7)
C11a—C10a—H102a109.4 (4)C3—O1c—C1c117.3 (2)
H101a—C10a—H102a109.4 (5)O1c—C1c—C2c110.8 (2)
C10a—C11a—C12a109.87 (16)O1c—C1c—O2c124.5 (2)
C10a—C11a—H111a109.3 (4)C2c—C1c—O2c123.6 (2)
C10a—C11a—H112a109.4 (4)C1c—C2c—C3c108.70 (15)
C12a—C11a—H111a109.3 (4)C1c—C2c—H21c109.7 (4)
C12a—C11a—H112a109.4 (4)C1c—C2c—H22c109.7 (5)
H111a—C11a—H112a109.4 (5)C3c—C2c—H21c109.6 (4)
C11a—C12a—C13a110.13 (16)C3c—C2c—H22c109.5 (5)
C11a—C12a—H121a109.3 (4)H21c—C2c—H22c109.6 (6)
C11a—C12a—H122a109.2 (4)C2c—C3c—C4c109.82 (16)
C13a—C12a—H121a109.4 (4)C2c—C3c—H31c109.4 (5)
C13a—C12a—H122a109.4 (4)C2c—C3c—H32c109.3 (4)
H121a—C12a—H122a109.4 (5)C4c—C3c—H31c109.5 (5)
C12a—C13a—C14a110.15 (16)C4c—C3c—H32c109.4 (5)
C12a—C13a—H131a109.2 (4)H31c—C3c—H32c109.4 (6)
C12a—C13a—H132a109.2 (4)C3c—C4c—C5c109.52 (15)
C14a—C13a—H131a109.5 (4)C3c—C4c—H41c109.4 (5)
C14a—C13a—H132a109.4 (4)C3c—C4c—H42c109.3 (5)
H131a—C13a—H132a109.4 (5)C5c—C4c—H41c109.6 (4)
C13a—C14a—C15a110.35 (16)C5c—C4c—H42c109.6 (5)
C13a—C14a—H141a109.2 (4)H41c—C4c—H42c109.4 (5)
C13a—C14a—H142a109.3 (4)C4c—C5c—C6c109.44 (16)
C15a—C14a—H141a109.3 (4)C4c—C5c—H51c109.5 (5)
C15a—C14a—H142a109.3 (4)C4c—C5c—H52c109.5 (4)
H141a—C14a—H142a109.3 (5)C6c—C5c—H51c109.5 (5)
C14a—C15a—C16a110.45 (17)C6c—C5c—H52c109.5 (5)
C14a—C15a—H151a109.3 (4)H51c—C5c—H52c109.3 (6)
C14a—C15a—H152a109.4 (4)C5c—C6c—C7c110.04 (16)
C16a—C15a—H151a109.2 (4)C5c—C6c—H61c109.3 (5)
C16a—C15a—H152a109.3 (4)C5c—C6c—H62c109.4 (5)
H151a—C15a—H152a109.3 (5)C7c—C6c—H61c109.4 (5)
C15a—C16a—H161a109.5 (5)C7c—C6c—H62c109.3 (4)
C15a—C16a—H162a109.7 (4)H61c—C6c—H62c109.4 (6)
C15a—C16a—H163a109.5 (4)C6c—C7c—C8c109.37 (16)
H161a—C16a—H162a109.4 (5)C6c—C7c—H71c109.4 (5)
H161a—C16a—H163a109.3 (6)C6c—C7c—H72c109.5 (4)
H162a—C16a—H163a109.3 (6)C8c—C7c—H71c109.5 (5)
O1a—C1—C2110.85 (19)C8c—C7c—H72c109.6 (5)
O1a—C1—H11109.2 (4)H71c—C7c—H72c109.4 (6)
O1a—C1—H12109.1 (5)C7c—C8c—C9c109.84 (16)
C2—C1—H11109.2 (4)C7c—C8c—H81c109.4 (5)
C2—C1—H12109.3 (5)C7c—C8c—H82c109.4 (5)
H11—C1—H12109.2 (7)C9c—C8c—H81c109.4 (5)
C1—C2—O1b110.26 (18)C9c—C8c—H82c109.4 (4)
C1—C2—C3109.92 (16)H81c—C8c—H82c109.4 (6)
C1—C2—H21108.8 (4)C8c—C9c—C10c109.77 (16)
O1b—C2—C3109.94 (19)C8c—C9c—H91c109.3 (5)
O1b—C2—H21109.0 (4)C8c—C9c—H92c109.4 (4)
C3—C2—H21108.9 (4)C10c—C9c—H91c109.4 (5)
C2—O1b—C1b117.27 (19)C10c—C9c—H92c109.4 (5)
O1b—C1b—C2b110.88 (17)H91c—C9c—H92c109.5 (6)
O1b—C1b—O2b124.6 (3)C9c—C10c—C11c109.99 (16)
C2b—C1b—O2b124.2 (3)C9c—C10c—H101c109.3 (5)
C1b—C2b—C3b109.71 (19)C9c—C10c—H102c109.3 (5)
C1b—C2b—H21b109.5 (4)C11c—C10c—H101c109.4 (5)
C1b—C2b—H22b109.6 (5)C11c—C10c—H102c109.5 (4)
C3b—C2b—H21b109.3 (4)H101c—C10c—H102c109.4 (6)
C3b—C2b—H22b109.4 (4)C10c—C11c—C12c109.64 (16)
H21b—C2b—H22b109.3 (6)C10c—C11c—H111c109.4 (5)
C2b—C3b—C4b109.51 (18)C10c—C11c—H112c109.5 (4)
C2b—C3b—H31b109.6 (4)C12c—C11c—H111c109.4 (5)
C2b—C3b—H32b109.5 (5)C12c—C11c—H112c109.5 (5)
C4b—C3b—H31b109.3 (4)H111c—C11c—H112c109.4 (6)
C4b—C3b—H32b109.3 (5)C11c—C12c—C13c110.11 (16)
H31b—C3b—H32b109.5 (7)C11c—C12c—H121c109.2 (5)
C3b—C4b—C5b109.87 (17)C11c—C12c—H122c109.3 (5)
C3b—C4b—H41b109.4 (4)C13c—C12c—H121c109.4 (5)
C3b—C4b—H42b109.5 (5)C13c—C12c—H122c109.4 (4)
C5b—C4b—H41b109.4 (4)H121c—C12c—H122c109.4 (6)
C5b—C4b—H42b109.3 (5)C12c—C13c—C14c109.90 (17)
H41b—C4b—H42b109.3 (7)C12c—C13c—H131c109.3 (5)
C4b—C5b—C6b108.94 (17)C12c—C13c—H132c109.2 (4)
C4b—C5b—H51b109.6 (5)C14c—C13c—H131c109.5 (5)
C4b—C5b—H52b109.6 (4)C14c—C13c—H132c109.5 (5)
C6b—C5b—H51b109.6 (5)H131c—C13c—H132c109.4 (6)
C6b—C5b—H52b109.6 (4)C13c—C14c—C15c110.31 (17)
H51b—C5b—H52b109.5 (7)C13c—C14c—H141c109.2 (5)
C5b—C6b—C7b110.19 (18)C13c—C14c—H142c109.3 (5)
C5b—C6b—H61b109.2 (5)C15c—C14c—H141c109.3 (5)
C5b—C6b—H62b109.3 (4)C15c—C14c—H142c109.5 (4)
C7b—C6b—H61b109.4 (5)H141c—C14c—H142c109.3 (6)
C7b—C6b—H62b109.5 (4)C14c—C15c—C16c110.30 (17)
H61b—C6b—H62b109.3 (7)C14c—C15c—H151c109.3 (5)
C6b—C7b—C8b109.05 (17)C14c—C15c—H152c109.4 (4)
C6b—C7b—H71b109.6 (5)C16c—C15c—H151c109.3 (5)
C6b—C7b—H72b109.4 (4)C16c—C15c—H152c109.3 (5)
C8b—C7b—H71b109.7 (5)H151c—C15c—H152c109.2 (6)
C8b—C7b—H72b109.6 (4)C15c—C16c—C17c110.17 (17)
H71b—C7b—H72b109.5 (7)C15c—C16c—H161c109.4 (5)
C7b—C8b—C9b110.47 (18)C15c—C16c—H162c109.4 (5)
C7b—C8b—H81b109.2 (5)C17c—C16c—H161c109.3 (5)
C7b—C8b—H82b109.3 (5)C17c—C16c—H162c109.2 (4)
C9b—C8b—H81b109.3 (5)H161c—C16c—H162c109.3 (6)
C9b—C8b—H82b109.4 (4)C16c—C17c—C18c110.01 (18)
H81b—C8b—H82b109.3 (7)C16c—C17c—H171c109.4 (5)
C8b—C9b—C10b109.37 (18)C16c—C17c—H172c109.4 (4)
C8b—C9b—H91b109.5 (5)C18c—C17c—H171c109.3 (5)
C8b—C9b—H92b109.4 (4)C18c—C17c—H172c109.3 (5)
C10b—C9b—H91b109.5 (5)H171c—C17c—H172c109.3 (6)
C10b—C9b—H92b109.6 (5)C17c—C18c—H181c109.5 (5)
H91b—C9b—H92b109.4 (7)C17c—C18c—H182c109.5 (5)
C9b—C10b—C11b110.12 (18)C17c—C18c—H183c109.4 (4)
C9b—C10b—H101b109.4 (4)H181c—C18c—H182c109.4 (7)
C9b—C10b—H102b109.4 (5)H181c—C18c—H183c109.6 (6)
C11b—C10b—H101b109.3 (4)H182c—C18c—H183c109.4 (7)

Experimental details

(PEP-BPR2-1_2-XPERTPR_publ)(PSP-BPR2-1_2-SC1638-_publ)(EPP-BPR2-2_1-XPERT-E_publ)(SPP-BPR2-XPERTPROA1-_publ)
Crystal data
Chemical formulaC53H100O6C53H102O6C53H100O6C53H102O6
Mr833.38835.39833.38835.39
Crystal system, space groupMonoclinic, I2Monoclinic, I2Monoclinic, I2Monoclinic, I2
Temperature (K)293250298297
a, b, c (Å)22.7149 (5), 5.65579 (19), 85.110 (4)22.2531 (3), 5.63390 (14), 85.263 (4)22.9880 (14), 5.6407 (5), 86.265 (7)22.7505 (10), 5.6498 (5), 86.746 (5)
β (°) 90.204 (13) 90.797 (3) 93.523 (12) 93.968 (11)
V3)10934.0 (6)10688.6 (6)11164.7 (16)11123.2 (12)
Z8888
Radiation typeCu Kα, λ = 1.5406 ÅSynchrotron, λ = 0.79948 ÅCu Kα, λ = 1.54059 ÅCu Kα, λ = 1.54059 Å
µ (mm1)????
Specimen shape, size (mm)Cylinder, 12 × 1Cylinder, 4 × 1.5Cylinder, 12 × 0.7Cylinder, 12 × 0.7
Data collection
DiffractometerXpert-Pro
diffractometer
BM01b ESRF Grenoble?Xpert-Pro
diffractometer
Specimen mountingCapillaryCapillaryCapillaryCapillary
Data collection modeTransmissionTransmissionTransmissionTransmission
Scan methodContinuousContinuousContinuousContinuous
Absorption correction?
GSAS Absorption/surface roughness correction: function number 0 No correction is applied.
Tmin, Tmax1.000, 1.000
2θ values (°)2θmin = 0.793 2θmax = 39.993 2θstep = 0.0082θmin = 0.139 2θmax = 35.484 2θstep = 0.0052θmin = 0.796 2θmax = 44.996 2θstep = 0.0082θmin = 0.792 2θmax = 39.992 2θstep = 0.008
Refinement
R factors and goodness of fitRp = 0.061, Rwp = 0.086, Rexp = 0.019, R(F2) = 0.05814, χ2 = 23.912Rp = 0.059, Rwp = 0.070, Rexp = 0.022, R(F2) = 0.09480, χ2 = 11.223Rp = 0.064, Rwp = 0.095, Rexp = 0.041, R(F2) = 0.05876, χ2 = 11.560Rp = 0.060, Rwp = 0.090, Rexp = 0.034, R(F2) = 0.03824, χ2 = 7.728
No. of data points4901707055264901
No. of parameters9861005985996
No. of restraints1030105910331059
H-atom treatmentH-atom parameters constrainedH-atom parameters constrainedH-atom parameters constrainedH-atom parameters constrained
(Δ/σ)max0.143.590.290.54


(PSS-BPR2-2_1-XPERT-C_publ)
Crystal data
Chemical formulaC55H106O6
Mr863.45
Crystal system, space groupMonoclinic, C2/c
Temperature (K)297
a, b, c (Å)22.6508 (6), 5.6532 (3), 89.462 (4)
β (°) 90.012 (6)
V3)11455.5 (8)
Z8
Radiation typeCu Kα, λ = 1.54059 Å
µ (mm1)?
Specimen shape, size (mm)Cylinder, 12 × 0.7
Data collection
DiffractometerXpert-Pro
diffractometer
Specimen mountingCapillary
Data collection modeTransmission
Scan methodContinuous
Absorption correction
Tmin, Tmax
2θ values (°)2θmin = 0.788 2θmax = 44.988 2θstep = 0.008
Refinement
R factors and goodness of fitRp = 0.069, Rwp = 0.106, Rexp = 0.037, R(F2) = 0.12989, χ2 = 9.548
No. of data points5526
No. of parameters540
No. of restraints547
H-atom treatmentH-atom parameters constrained
(Δ/σ)max0.09

Computer programs: GSAS.

 

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