Structures of mono-unsaturated triacylglycerols. IV. The highest melting β′-2 polymorphs of trans-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability

van Mechelen, J.B.; Peschar, R.; Schenk, H.

doi:10.1107/S0108768108004825

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Structures of mono-unsaturated triacylglycerols. IV. The highest melting β′-2 polymorphs of trans-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability

J. B. van Mechelen, R. Peschar and H. Schenk

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.

Keywords: triacylglycerols; powder diffraction; β′ polymorph.

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Supporting information

	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
	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
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768108004825/dr5019PEP-BPR2-1_2-XPERTRsup3.hkl Contains datablock PEP-BPR2-1_2-XPERTR
	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
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768108004825/dr5019PSP-BPR2-1_2-SC1638sup5.hkl Contains datablock PSP-BPR2-1_2-SC1638
	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
	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
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108004825/dr5019SPP-BPR2-XPERTPROA1sup8.rtv Contains datablock SPP-BPR2-XPERTPROA1
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768108004825/dr5019SPP-BPR2-XPERTPROA1sup9.hkl Contains datablock SPP-BPR2-XPERTPROA1
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108004825/dr5019PSS-BPR2-2_1-XPERT-Csup10.rtv Supplementary material
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768108004825/dr5019PSS-BPR2-2_1-XPERT-Csup11.hkl Supplementary material
	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

(PEP-BPR2-1_2-XPERTPR_publ) 1,3-dipalmitoyl-2-elaidoylglycerol top

Crystal data top

C₅₃H₁₀₀O₆	Z = 8
M_r = 833.38	D_x = 1.01 Mg m⁻³
Monoclinic, I2	Melting point: 327 K
a = 22.7149 (5) Å	Cu Kα radiation, λ = 1.5406 Å
b = 5.65579 (19) Å	T = 293 K
c = 85.110 (4) Å	Particle morphology: powder
β = 90.204 (13)°	white
V = 10934.0 (6) Å³	cylinder, 12 × 1 mm

Data collection top

Xpert-Pro diffractometer	Data collection mode: transmission
Radiation source: Sealed X-ray tube, PANalytical Long Fine Focus Tube	Scan method: continuous
Specimen mounting: capillary	2θ_min = 0.793°, 2θ_max = 39.993°, 2θ_step = 0.008°

Refinement top

Least-squares matrix: full	Profile 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
R_p = 0.061	986 parameters
R_wp = 0.086	1030 restraints
R_exp = 0.019	H-atom parameters constrained
R(F²) = 0.05814	(Δ/σ)_max = 0.14
χ² = 23.912	Background 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

C₅₃H₁₀₀O₆	β = 90.204 (13)°
M_r = 833.38	V = 10934.0 (6) Å³
Monoclinic, I2	Z = 8
a = 22.7149 (5) Å	Cu Kα radiation, λ = 1.5406 Å
b = 5.65579 (19) Å	T = 293 K
c = 85.110 (4) Å	cylinder, 12 × 1 mm

Data collection top

Xpert-Pro diffractometer	Scan method: continuous
Specimen mounting: capillary	2θ_min = 0.793°, 2θ_max = 39.993°, 2θ_step = 0.008°
Data collection mode: transmission

Refinement top

R_p = 0.061	4901 data points
R_wp = 0.086	986 parameters
R_exp = 0.019	1030 restraints
R(F²) = 0.05814	H-atom parameters constrained
χ² = 23.912	(Δ/σ)_max = 0.14

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
O1a1	0.43803 (19)	1.094 (13)	0.72619 (4)	0.0253*
C1a1	0.40873 (17)	1.0985 (4)	0.71264 (3)	0.0253*
C2a1	0.4145 (2)	0.8670 (5)	0.70412 (3)	0.0253*
O2a1	0.3749 (2)	1.2522 (7)	0.70904 (9)	0.0253*
C3a1	0.4121 (2)	0.9045 (5)	0.68639 (3)	0.0253*
C4a1	0.4078 (2)	0.6687 (5)	0.67776 (3)	0.0253*
C5a1	0.4076 (2)	0.7037 (5)	0.65998 (3)	0.0253*
C6a1	0.4046 (2)	0.4658 (5)	0.65155 (3)	0.0253*
C7a1	0.4056 (2)	0.4967 (5)	0.63375 (3)	0.0253*
C8a1	0.4049 (2)	0.2570 (4)	0.62552 (3)	0.0253*
C9a1	0.4066 (2)	0.2907 (4)	0.60777 (3)	0.0253*
C10a1	0.4071 (2)	0.0518 (4)	0.59946 (3)	0.0253*
C11a1	0.4105 (2)	0.0877 (4)	0.58173 (3)	0.0253*
C12a1	0.4082 (2)	−0.1495 (4)	0.57327 (3)	0.0253*
C13a1	0.4085 (2)	−0.1110 (4)	0.55554 (3)	0.0253*
C14a1	0.4091 (2)	−0.3477 (4)	0.54700 (3)	0.0253*
C15a1	0.4117 (2)	−0.3081 (4)	0.52932 (3)	0.0253*
C16a1	0.4103 (2)	−0.5440 (5)	0.52077 (4)	0.0253*
C11	0.40865 (16)	1.2011 (5)	0.73966 (4)	0.0253*
C21	0.37943 (13)	0.9974 (5)	0.74782 (3)	0.0253*
O1b1	0.33880 (14)	1.0842 (6)	0.75980 (5)	0.0253*
C1b1	0.29195 (13)	0.9509 (4)	0.76291 (5)	0.0253*
C2b1	0.24564 (15)	1.0884 (6)	0.77154 (3)	0.0253*
O2b1	0.2871 (5)	0.7470 (6)	0.75919 (13)	0.0253*
C3b1	0.26163 (19)	1.1074 (5)	0.78886 (3)	0.0253*
C4b1	0.24573 (19)	0.8799 (5)	0.79741 (3)	0.0253*
C5b1	0.26398 (19)	0.8944 (5)	0.81463 (3)	0.0253*
C6b1	0.24652 (19)	0.6696 (5)	0.82333 (3)	0.0253*
C7b1	0.26394 (19)	0.6820 (5)	0.84064 (3)	0.0253*
C8b1	0.24660 (19)	0.4542 (5)	0.84902 (3)	0.0253*
C9b1	0.2645 (3)	0.4586 (5)	0.86604 (3)	0.0253*
C10b1	0.2547 (3)	0.2756 (5)	0.87500 (3)	0.0253*
C11b1	0.27168 (19)	0.2835 (5)	0.89208 (3)	0.0253*
C12b1	0.25324 (19)	0.0593 (5)	0.90070 (3)	0.0253*
C13b1	0.2661 (2)	0.0861 (5)	0.91821 (3)	0.0253*
C14b1	0.2499 (2)	−0.1361 (5)	0.92737 (3)	0.0253*
C15b1	0.2629 (2)	−0.1009 (5)	0.94481 (3)	0.0253*
C16b1	0.2468 (2)	−0.3203 (5)	0.95427 (3)	0.0253*
C17b1	0.2580 (2)	−0.2779 (5)	0.97170 (3)	0.0253*
C18b1	0.2458 (2)	−0.5015 (5)	0.98105 (5)	0.0253*
C31	0.42543 (14)	0.8420 (5)	0.75521 (4)	0.0253*
O1c1	0.39865 (18)	0.6746 (7)	0.76614 (4)	0.0253*
C1c1	0.42754 (13)	0.6362 (6)	0.77953 (3)	0.0253*
C2c1	0.39554 (14)	0.4628 (6)	0.78978 (4)	0.0253*
O2c1	0.47120 (19)	0.7407 (8)	0.78339 (8)	0.0253*
C3c1	0.43476 (14)	0.3870 (6)	0.80344 (4)	0.0253*
C4c1	0.40043 (15)	0.2386 (6)	0.81523 (4)	0.0253*
C5c1	0.43749 (14)	0.1909 (6)	0.82987 (3)	0.0253*
C6c1	0.40064 (14)	0.0752 (6)	0.84268 (4)	0.0253*
C7c1	0.43923 (14)	−0.0030 (6)	0.85642 (4)	0.0253*
C8c1	0.40231 (14)	−0.1221 (6)	0.86909 (4)	0.0253*
C9c1	0.44088 (14)	−0.2038 (6)	0.88274 (4)	0.0253*
C10c1	0.40363 (14)	−0.3201 (6)	0.89544 (4)	0.0253*
C11c1	0.44184 (14)	−0.4005 (6)	0.90921 (4)	0.0253*
C12c1	0.40440 (14)	−0.5150 (6)	0.92196 (4)	0.0253*
C13c1	0.44246 (14)	−0.5940 (6)	0.93581 (4)	0.0253*
C14c1	0.40541 (14)	−0.7105 (6)	0.94858 (4)	0.0253*
C15c1	0.44370 (14)	−0.7781 (6)	0.96262 (4)	0.0253*
C16c1	0.40715 (17)	−0.8981 (6)	0.97527 (4)	0.0253*
H161a1	0.4450 (4)	−0.6412 (9)	0.52400 (15)	0.0507*
H162a1	0.3732 (4)	−0.6301 (10)	0.52345 (15)	0.0507*
H163a1	0.4117 (6)	−0.5158 (10)	0.50917 (8)	0.0507*
H151a1	0.4490 (4)	−0.2233 (10)	0.52662 (15)	0.0507*
H152a1	0.3772 (4)	−0.2108 (10)	0.52592 (15)	0.0507*
H141a1	0.3726 (4)	−0.4378 (10)	0.54959 (15)	0.0507*
H142a1	0.4443 (4)	−0.4409 (10)	0.55040 (15)	0.0507*
H131a1	0.4442 (4)	−0.0180 (10)	0.55256 (15)	0.0507*
H132a1	0.3723 (4)	−0.0213 (10)	0.55240 (15)	0.0507*
H121a1	0.3714 (4)	−0.2350 (10)	0.57630 (15)	0.0507*
H122a1	0.4432 (4)	−0.2460 (10)	0.57635 (15)	0.0507*
H111a1	0.4482 (3)	0.1694 (10)	0.57909 (15)	0.0507*
H112a1	0.3765 (4)	0.1872 (9)	0.57820 (15)	0.0507*
H101a1	0.3702 (4)	−0.0364 (10)	0.60207 (15)	0.0507*
H102a1	0.4420 (4)	−0.0414 (10)	0.60307 (15)	0.0507*
H91a1	0.4428 (4)	0.3809 (10)	0.60488 (15)	0.0507*
H92a1	0.3710 (4)	0.3815 (10)	0.60438 (15)	0.0507*
H81a1	0.3682 (4)	0.1700 (10)	0.62841 (15)	0.0507*
H82a1	0.4400 (4)	0.1630 (10)	0.62892 (15)	0.0507*
H71a1	0.4420 (4)	0.5847 (10)	0.63070 (15)	0.0507*
H72a1	0.3702 (4)	0.5892 (10)	0.63040 (15)	0.0507*
H61a1	0.3674 (4)	0.3831 (10)	0.65456 (15)	0.0507*
H62a1	0.4391 (4)	0.3672 (9)	0.65481 (15)	0.0507*
H51a1	0.4443 (4)	0.7882 (10)	0.65679 (15)	0.0507*
H52a1	0.3726 (4)	0.8009 (10)	0.65691 (15)	0.0507*
H41a1	0.3708 (4)	0.5865 (10)	0.68096 (15)	0.0507*
H42a1	0.4424 (4)	0.5685 (9)	0.68077 (15)	0.0507*
H31a1	0.3769 (4)	1.0032 (9)	0.68375 (15)	0.0507*
H32a1	0.4485 (4)	0.9889 (10)	0.68299 (15)	0.0507*
H21a1	0.4529 (3)	0.7920 (10)	0.70703 (15)	0.0507*
H22a1	0.3815 (4)	0.7605 (9)	0.70735 (15)	0.0507*
H111	0.4381 (4)	1.2782 (10)	0.74675 (12)	0.0507*
H121	0.3787 (4)	1.3189 (9)	0.73606 (15)	0.0507*
H181b1	0.2036 (3)	−0.5481 (10)	0.97972 (16)	0.0507*
H182b1	0.2718 (4)	−0.6318 (9)	0.97721 (14)	0.0507*
H183b1	0.2541 (6)	−0.4716 (10)	0.99243 (8)	0.0507*
H171b1	0.2314 (4)	−0.1491 (9)	0.97550 (14)	0.0507*
H172b1	0.2999 (3)	−0.2295 (10)	0.97335 (16)	0.0507*
H161b1	0.2713 (4)	−0.4568 (9)	0.95070 (14)	0.0507*
H162b1	0.2042 (3)	−0.3583 (10)	0.95262 (16)	0.0507*
H151b1	0.2395 (5)	0.0366 (9)	0.94877 (14)	0.0507*
H152b1	0.3058 (3)	−0.0669 (10)	0.94625 (16)	0.0507*
H141b1	0.2071 (3)	−0.1706 (10)	0.92590 (16)	0.0507*
H142b1	0.2736 (5)	−0.2722 (9)	0.92337 (14)	0.0507*
H131b1	0.3090 (3)	0.1191 (10)	0.91971 (16)	0.0507*
H132b1	0.2428 (5)	0.2221 (9)	0.92240 (14)	0.0507*
H121b1	0.2102 (3)	0.0316 (10)	0.89904 (16)	0.0507*
H122b1	0.2759 (5)	−0.0781 (9)	0.89646 (14)	0.0507*
H111b1	0.2521 (5)	0.4225 (9)	0.89710 (13)	0.0507*
H112b1	0.3154 (3)	0.3021 (10)	0.89294 (16)	0.0507*
H101b1	0.2292 (5)	0.1441 (9)	0.87107 (13)	0.0507*
H91b1	0.2904 (5)	0.5891 (9)	0.86997 (13)	0.0507*
H81b1	0.2663 (5)	0.3175 (9)	0.84377 (13)	0.0507*
H82b1	0.2030 (3)	0.4335 (10)	0.84832 (16)	0.0507*
H71b1	0.2434 (5)	0.8183 (9)	0.84570 (13)	0.0507*
H72b1	0.3075 (3)	0.7050 (10)	0.84153 (16)	0.0507*
H61b1	0.2665 (5)	0.5316 (9)	0.81832 (13)	0.0507*
H62b1	0.2029 (3)	0.6482 (10)	0.82248 (16)	0.0507*
H51b1	0.2441 (5)	1.0330 (9)	0.81959 (13)	0.0507*
H52b1	0.3076 (3)	0.9155 (10)	0.81531 (16)	0.0507*
H41b1	0.2022 (3)	0.8545 (10)	0.79668 (16)	0.0507*
H42b1	0.2665 (5)	0.7442 (9)	0.79232 (13)	0.0507*
H31b1	0.3048 (3)	1.1372 (10)	0.78991 (16)	0.0507*
H32b1	0.2394 (5)	1.2423 (9)	0.79358 (13)	0.0507*
H21b1	0.2426 (6)	1.2507 (9)	0.76695 (14)	0.0507*
H22b1	0.2068 (3)	1.0064 (10)	0.77044 (16)	0.0507*
H211	0.3568 (5)	0.9032 (10)	0.73988 (11)	0.0507*
H161c1	0.3774 (4)	−0.7843 (9)	0.97944 (14)	0.0507*
H162c1	0.3866 (5)	−1.0388 (9)	0.97073 (14)	0.0507*
H163c1	0.4336 (4)	−0.9504 (10)	0.98404 (10)	0.0507*
H151c1	0.4623 (5)	−0.6328 (9)	0.96715 (14)	0.0507*
H152c1	0.4753 (4)	−0.8892 (9)	0.95914 (14)	0.0507*
H141c1	0.3863 (5)	−0.8561 (9)	0.94425 (14)	0.0507*
H142c1	0.3742 (4)	−0.5977 (9)	0.95213 (15)	0.0507*
H131c1	0.4630 (5)	−0.4531 (9)	0.94036 (14)	0.0507*
H132c1	0.4726 (4)	−0.7095 (9)	0.93201 (14)	0.0507*
H121c1	0.3837 (5)	−0.6556 (9)	0.91744 (14)	0.0507*
H122c1	0.3746 (4)	−0.3983 (9)	0.92574 (14)	0.0507*
H111c1	0.4629 (5)	−0.2607 (9)	0.91369 (14)	0.0507*
H112c1	0.4714 (4)	−0.5178 (9)	0.90535 (14)	0.0507*
H101c1	0.3830 (5)	−0.4604 (9)	0.89085 (14)	0.0507*
H102c1	0.3737 (4)	−0.2042 (9)	0.89928 (14)	0.0507*
H91c1	0.4619 (5)	−0.0645 (9)	0.88730 (14)	0.0507*
H92c1	0.4704 (4)	−0.3205 (9)	0.87880 (14)	0.0507*
H81c1	0.3816 (5)	−0.2621 (9)	0.86448 (14)	0.0507*
H82c1	0.3724 (4)	−0.0072 (9)	0.87307 (14)	0.0507*
H71c1	0.4592 (5)	0.1386 (9)	0.86102 (14)	0.0507*
H72c1	0.4697 (4)	−0.1166 (9)	0.85257 (14)	0.0507*
H61c1	0.3798 (5)	−0.0655 (9)	0.83822 (14)	0.0507*
H62c1	0.3709 (4)	0.1914 (9)	0.84655 (14)	0.0507*
H51c1	0.4537 (5)	0.3436 (9)	0.83391 (14)	0.0507*
H52c1	0.4708 (4)	0.0835 (9)	0.82705 (15)	0.0507*
H41c1	0.3894 (6)	0.0847 (9)	0.81024 (13)	0.0507*
H42c1	0.3639 (4)	0.3252 (10)	0.81828 (15)	0.0507*
H31c1	0.4684 (4)	0.2918 (10)	0.79927 (14)	0.0507*
H32c1	0.4505 (5)	0.5312 (9)	0.80880 (13)	0.0507*
H21c1	0.3591 (4)	0.5388 (10)	0.79395 (14)	0.0507*
H22c1	0.3844 (6)	0.3212 (9)	0.78339 (12)	0.0507*
H311	0.4544 (4)	0.9429 (9)	0.76101 (13)	0.0507*
H321	0.4465 (5)	0.7526 (10)	0.74678 (10)	0.0507*
O1a2	0.3994 (2)	0.5608 (6)	0.27159 (4)	0.0253*
C1a2	0.43187 (18)	0.6145 (4)	0.28411 (4)	0.0253*
C2a2	0.44557 (18)	0.3965 (5)	0.29350 (4)	0.0253*
O2a2	0.4563 (3)	0.8009 (6)	0.28579 (10)	0.0253*
C3a2	0.41717 (17)	0.4101 (5)	0.30967 (4)	0.0253*
C4a2	0.43661 (18)	0.2015 (5)	0.31977 (3)	0.0253*
C5a2	0.41422 (18)	0.2244 (5)	0.33658 (3)	0.0253*
C6a2	0.43544 (18)	0.0157 (5)	0.34643 (3)	0.0253*
C7a2	0.41166 (18)	0.0266 (5)	0.36314 (3)	0.0253*
C8a2	0.43314 (18)	−0.1862 (5)	0.37256 (3)	0.0253*
C9a2	0.40857 (17)	−0.1818 (5)	0.38919 (3)	0.0253*
C10a2	0.43208 (17)	−0.3889 (5)	0.39881 (3)	0.0253*
C11a2	0.40843 (17)	−0.3784 (5)	0.41553 (3)	0.0253*
C12a2	0.43175 (17)	−0.5830 (5)	0.42539 (3)	0.0253*
C13a2	0.40746 (18)	−0.5685 (5)	0.44204 (3)	0.0253*
C14a2	0.42765 (18)	−0.7793 (5)	0.45181 (3)	0.0253*
C15a2	0.40332 (18)	−0.7624 (5)	0.46842 (4)	0.0253*
C16a2	0.42653 (19)	−0.9651 (5)	0.47842 (5)	0.0253*
C12	0.40122 (19)	0.7290 (5)	0.25861 (3)	0.0253*
C22	0.37703 (13)	0.6186 (5)	0.24391 (4)	0.0253*
O1b2	0.31484 (13)	0.6816 (6)	0.24248 (6)	0.0253*
C1b2	0.28176 (13)	0.5558 (4)	0.23264 (5)	0.0253*
C2b2	0.22676 (15)	0.6873 (6)	0.22828 (4)	0.0253*
O2b2	0.2929 (3)	0.3583 (6)	0.22847 (10)	0.0253*
C3b2	0.2205 (2)	0.6948 (5)	0.21051 (3)	0.0253*
C4b2	0.2353 (2)	0.4542 (5)	0.20357 (3)	0.0253*
C5b2	0.2318 (2)	0.4636 (5)	0.18572 (3)	0.0253*
C6b2	0.2454 (2)	0.2228 (5)	0.17857 (3)	0.0253*
C7b2	0.2412 (2)	0.2333 (5)	0.16070 (3)	0.0253*
C8b2	0.2506 (2)	−0.0109 (5)	0.15358 (3)	0.0253*
C9b2	0.2449 (7)	−0.0034 (5)	0.13599 (3)	0.0253*
C10b2	0.2438 (6)	−0.1807 (5)	0.12619 (3)	0.0253*
C11b2	0.2342 (2)	−0.1695 (5)	0.10873 (3)	0.0253*
C12b2	0.2467 (2)	−0.4058 (5)	0.10081 (3)	0.0253*
C13b2	0.2475 (2)	−0.3719 (5)	0.08304 (3)	0.0253*
C14b2	0.2487 (2)	−0.6070 (5)	0.07431 (3)	0.0253*
C15b2	0.2490 (2)	−0.5639 (5)	0.05662 (3)	0.0253*
C16b2	0.2547 (2)	−0.7953 (5)	0.04758 (3)	0.0253*
C17b2	0.2543 (2)	−0.7484 (5)	0.02997 (3)	0.0253*
C18b2	0.2589 (2)	−0.9796 (5)	0.02094 (5)	0.0253*
C32	0.39709 (18)	0.3657 (5)	0.24286 (4)	0.0253*
O1c2	0.37374 (16)	0.2559 (7)	0.22859 (4)	0.0253*
C1c2	0.40950 (12)	0.1189 (6)	0.22020 (3)	0.0253*
C2c2	0.37818 (14)	0.0276 (6)	0.20584 (4)	0.0253*
O2c2	0.45733 (17)	0.0555 (9)	0.22449 (8)	0.0253*
C3c2	0.41874 (14)	−0.1183 (6)	0.19540 (4)	0.0253*
C4c2	0.38542 (14)	−0.1957 (6)	0.18067 (4)	0.0253*
C5c2	0.42471 (14)	−0.3294 (6)	0.16922 (4)	0.0253*
C6c2	0.39105 (15)	−0.3820 (6)	0.15407 (4)	0.0253*
C7c2	0.42692 (15)	−0.5372 (6)	0.14300 (4)	0.0253*
C8c2	0.39196 (15)	−0.5922 (6)	0.12811 (4)	0.0253*
C9c2	0.42715 (15)	−0.7499 (6)	0.11704 (4)	0.0253*
C10c2	0.39219 (15)	−0.8002 (6)	0.10207 (4)	0.0253*
C11c2	0.42770 (15)	−0.9510 (6)	0.09065 (4)	0.0253*
C12c2	0.39270 (15)	−0.9991 (6)	0.07564 (4)	0.0253*
C13c2	0.42828 (15)	−1.1494 (6)	0.06420 (4)	0.0253*
C14c2	0.39395 (15)	−1.1974 (6)	0.04909 (4)	0.0253*
C15c2	0.43066 (15)	−1.3453 (6)	0.03780 (4)	0.0253*
C16c2	0.39658 (18)	−1.3965 (7)	0.02276 (4)	0.0253*
H161a2	0.4157 (6)	−1.1191 (9)	0.47343 (13)	0.0507*
H162a2	0.4703 (3)	−0.9535 (10)	0.47931 (16)	0.0507*
H163a2	0.4088 (5)	−0.9562 (10)	0.48915 (9)	0.0507*
H151a2	0.3593 (3)	−0.7699 (10)	0.46806 (16)	0.0507*
H152a2	0.4157 (6)	−0.6090 (9)	0.47325 (13)	0.0507*
H141a2	0.4717 (3)	−0.7819 (10)	0.45229 (16)	0.0507*
H142a2	0.4132 (5)	−0.9287 (9)	0.44684 (13)	0.0507*
H131a2	0.3635 (3)	−0.5663 (10)	0.44160 (16)	0.0507*
H132a2	0.4217 (5)	−0.4195 (9)	0.44711 (13)	0.0507*
H121a2	0.4757 (3)	−0.5755 (10)	0.42579 (16)	0.0507*
H122a2	0.4194 (6)	−0.7358 (9)	0.42049 (13)	0.0507*
H111a2	0.3645 (3)	−0.3864 (10)	0.41521 (16)	0.0507*
H112a2	0.4208 (6)	−0.2260 (9)	0.42050 (13)	0.0507*
H101a2	0.4761 (3)	−0.3822 (10)	0.39910 (16)	0.0507*
H102a2	0.4193 (6)	−0.5406 (9)	0.39381 (13)	0.0507*
H91a2	0.3647 (3)	−0.1919 (10)	0.38866 (16)	0.0507*
H92a2	0.4202 (6)	−0.0302 (9)	0.39439 (13)	0.0507*
H81a2	0.4771 (3)	−0.1838 (10)	0.37308 (16)	0.0507*
H82a2	0.4199 (5)	−0.3346 (9)	0.36723 (13)	0.0507*
H71a2	0.3676 (3)	0.0265 (10)	0.36283 (16)	0.0507*
H72a2	0.4257 (5)	0.1750 (9)	0.36831 (13)	0.0507*
H61a2	0.4795 (3)	0.0171 (10)	0.34684 (16)	0.0507*
H62a2	0.4219 (5)	−0.1345 (9)	0.34140 (13)	0.0507*
H51a2	0.3702 (3)	0.2276 (10)	0.33650 (16)	0.0507*
H52a2	0.4294 (5)	0.3746 (9)	0.34128 (14)	0.0507*
H41a2	0.4806 (3)	0.1941 (10)	0.31992 (16)	0.0507*
H42a2	0.4208 (5)	0.0523 (9)	0.31506 (13)	0.0507*
H31a2	0.4292 (6)	0.5612 (9)	0.31487 (13)	0.0507*
H32a2	0.3734 (3)	0.4072 (10)	0.30840 (16)	0.0507*
H21a2	0.4302 (5)	0.2549 (9)	0.28777 (13)	0.0507*
H22a2	0.4892 (3)	0.3820 (10)	0.29471 (16)	0.0507*
H112	0.3770 (4)	0.8704 (9)	0.26139 (15)	0.0507*
H122	0.4428 (3)	0.7794 (10)	0.25681 (16)	0.0507*
H181b2	0.2965 (4)	−1.0612 (10)	0.02376 (15)	0.0507*
H182b2	0.2248 (4)	−1.0834 (9)	0.02368 (15)	0.0507*
H183b2	0.2582 (6)	−0.9461 (10)	0.00941 (8)	0.0507*
H171b2	0.2886 (4)	−0.6455 (9)	0.02719 (15)	0.0507*
H172b2	0.2169 (4)	−0.6664 (10)	0.02697 (15)	0.0507*
H161b2	0.2209 (4)	−0.9011 (9)	0.05024 (15)	0.0507*
H162b2	0.2924 (3)	−0.8750 (10)	0.05053 (15)	0.0507*
H151b2	0.2828 (4)	−0.4588 (9)	0.05391 (15)	0.0507*
H152b2	0.2114 (4)	−0.4843 (10)	0.05348 (15)	0.0507*
H141b2	0.2848 (4)	−0.6967 (10)	0.07738 (15)	0.0507*
H142b2	0.2130 (4)	−0.7010 (10)	0.07716 (15)	0.0507*
H131b2	0.2116 (4)	−0.2819 (10)	0.07978 (15)	0.0507*
H132b2	0.2833 (4)	−0.2789 (10)	0.08012 (15)	0.0507*
H121b2	0.2858 (3)	−0.4671 (10)	0.10444 (15)	0.0507*
H122b2	0.2152 (4)	−0.5214 (9)	0.10368 (15)	0.0507*
H111b2	0.2610 (4)	−0.0469 (9)	0.10422 (14)	0.0507*
H112b2	0.1925 (3)	−0.1232 (10)	0.10659 (16)	0.0507*
H101b2	0.2494 (19)	−0.3417 (9)	0.13080 (13)	0.0507*
H91b2	0.240 (2)	0.1572 (9)	0.13123 (12)	0.0507*
H81b2	0.2206 (4)	−0.1221 (9)	0.15790 (14)	0.0507*
H82b2	0.2909 (3)	−0.0684 (10)	0.15643 (15)	0.0507*
H71b2	0.2719 (4)	0.3436 (9)	0.15661 (14)	0.0507*
H72b2	0.2014 (3)	0.2931 (10)	0.15759 (15)	0.0507*
H61b2	0.2167 (4)	0.1039 (9)	0.18264 (14)	0.0507*
H62b2	0.2862 (3)	0.1745 (10)	0.18169 (15)	0.0507*
H51b2	0.2610 (4)	0.5817 (9)	0.18180 (14)	0.0507*
H52b2	0.1913 (3)	0.5135 (10)	0.18250 (15)	0.0507*
H41b2	0.2760 (3)	0.4081 (10)	0.20686 (15)	0.0507*
H42b2	0.2065 (4)	0.3346 (9)	0.20758 (14)	0.0507*
H31b2	0.1791 (3)	0.7380 (10)	0.20771 (15)	0.0507*
H32b2	0.2479 (4)	0.8165 (9)	0.20619 (14)	0.0507*
H21b2	0.2290 (6)	0.8522 (8)	0.23246 (14)	0.0507*
H22b2	0.1919 (4)	0.6051 (10)	0.23289 (14)	0.0507*
H212	0.3969 (5)	0.7014 (10)	0.23502 (10)	0.0507*
H161c2	0.3589 (3)	−1.4788 (10)	0.02535 (15)	0.0507*
H162c2	0.3878 (6)	−1.2450 (9)	0.01718 (13)	0.0507*
H163c2	0.4208 (4)	−1.5004 (9)	0.01579 (11)	0.0507*
H151c2	0.4413 (6)	−1.4986 (9)	0.04293 (13)	0.0507*
H152c2	0.4675 (4)	−1.2576 (10)	0.03508 (15)	0.0507*
H141c2	0.3837 (6)	−1.0439 (9)	0.04392 (13)	0.0507*
H142c2	0.3569 (4)	−1.2848 (10)	0.05163 (15)	0.0507*
H131c2	0.4382 (6)	−1.3036 (9)	0.06933 (13)	0.0507*
H132c2	0.4655 (4)	−1.0644 (10)	0.06155 (15)	0.0507*
H121c2	0.3825 (6)	−0.8454 (9)	0.07050 (13)	0.0507*
H122c2	0.3556 (4)	−1.0848 (10)	0.07838 (15)	0.0507*
H111c2	0.4377 (6)	−1.1048 (9)	0.09579 (13)	0.0507*
H112c2	0.4649 (4)	−0.8661 (10)	0.08793 (15)	0.0507*
H101c2	0.3817 (6)	−0.6471 (9)	0.09690 (13)	0.0507*
H102c2	0.3553 (4)	−0.8862 (10)	0.10490 (15)	0.0507*
H91c2	0.4362 (6)	−0.9026 (9)	0.12244 (13)	0.0507*
H92c2	0.4648 (3)	−0.6690 (10)	0.11424 (15)	0.0507*
H81c2	0.3822 (6)	−0.4407 (9)	0.12263 (13)	0.0507*
H82c2	0.3546 (4)	−0.6747 (10)	0.13101 (15)	0.0507*
H71c2	0.4372 (6)	−0.6885 (9)	0.14843 (13)	0.0507*
H72c2	0.4639 (4)	−0.4525 (10)	0.14009 (15)	0.0507*
H61c2	0.3817 (6)	−0.2295 (9)	0.14865 (13)	0.0507*
H62c2	0.3535 (3)	−0.4646 (10)	0.15669 (15)	0.0507*
H51c2	0.4377 (6)	−0.4813 (9)	0.17415 (13)	0.0507*
H52c2	0.4600 (4)	−0.2310 (9)	0.16674 (15)	0.0507*
H41c2	0.3692 (5)	−0.0524 (9)	0.17530 (13)	0.0507*
H42c2	0.3521 (4)	−0.3005 (9)	0.18384 (15)	0.0507*
H31c2	0.4536 (4)	−0.0206 (10)	0.19235 (15)	0.0507*
H32c2	0.4325 (5)	−0.2611 (9)	0.20130 (12)	0.0507*
H21c2	0.3442 (4)	−0.0724 (9)	0.20922 (15)	0.0507*
H22c2	0.3629 (5)	0.1654 (9)	0.19969 (12)	0.0507*
H312	0.3828 (5)	0.2765 (10)	0.25225 (10)	0.0507*
H322	0.4411 (3)	0.3605 (10)	0.24262 (16)	0.0507*

Geometric parameters (Å, º) top

O1a1—C1a1	1.329 (5)	O1a2—C12	1.459 (4)
O1a1—C11	1.46 (3)	C1a2—O1a2	1.328 (5)
C1a1—O1a1	1.329 (5)	C1a2—C2a2	1.501 (4)
C1a1—C2a1	1.503 (4)	C1a2—O2a2	1.200 (5)
C1a1—O2a1	1.199 (6)	C2a2—C1a2	1.501 (4)
C2a1—C1a1	1.503 (4)	C2a2—C3a2	1.523 (4)
C2a1—C3a1	1.525 (4)	C2a2—H21a2	1.000 (8)
C2a1—H21a1	1.000 (9)	C2a2—H22a2	1.000 (8)
C2a1—H22a1	1.000 (9)	O2a2—C1a2	1.200 (5)
O2a1—C1a1	1.199 (6)	C3a2—C2a2	1.523 (4)
C3a1—C2a1	1.525 (4)	C3a2—C4a2	1.525 (4)
C3a1—C4a1	1.525 (4)	C3a2—H31a2	1.000 (8)
C3a1—H31a1	1.000 (9)	C3a2—H32a2	1.000 (8)
C3a1—H32a1	1.000 (9)	C4a2—C3a2	1.525 (4)
C4a1—C3a1	1.525 (4)	C4a2—C5a2	1.525 (4)
C4a1—C5a1	1.527 (4)	C4a2—H41a2	1.000 (8)
C4a1—H41a1	1.000 (9)	C4a2—H42a2	1.000 (8)
C4a1—H42a1	1.000 (9)	C5a2—C4a2	1.525 (4)
C5a1—C4a1	1.527 (4)	C5a2—C6a2	1.525 (4)
C5a1—C6a1	1.526 (4)	C5a2—H51a2	1.000 (8)
C5a1—H51a1	1.000 (9)	C5a2—H52a2	1.000 (8)
C5a1—H52a1	1.000 (9)	C6a2—C5a2	1.525 (4)
C6a1—C5a1	1.526 (4)	C6a2—C7a2	1.524 (4)
C6a1—C7a1	1.525 (4)	C6a2—H61a2	1.000 (8)
C6a1—H61a1	1.000 (9)	C6a2—H62a2	0.999 (8)
C6a1—H62a1	1.000 (9)	C7a2—C6a2	1.524 (4)
C7a1—C6a1	1.525 (4)	C7a2—C8a2	1.525 (4)
C7a1—C8a1	1.526 (4)	C7a2—H71a2	1.000 (8)
C7a1—H71a1	1.000 (9)	C7a2—H72a2	1.000 (8)
C7a1—H72a1	1.000 (9)	C8a2—C7a2	1.525 (4)
C8a1—C7a1	1.526 (4)	C8a2—C9a2	1.523 (4)
C8a1—C9a1	1.524 (4)	C8a2—H81a2	1.000 (8)
C8a1—H81a1	1.000 (9)	C8a2—H82a2	1.000 (8)
C8a1—H82a1	1.000 (9)	C9a2—C8a2	1.523 (4)
C9a1—C8a1	1.524 (4)	C9a2—C10a2	1.525 (4)
C9a1—C10a1	1.525 (3)	C9a2—H91a2	1.000 (8)
C9a1—H91a1	1.000 (9)	C9a2—H92a2	1.000 (8)
C9a1—H92a1	1.000 (9)	C10a2—C9a2	1.525 (4)
C10a1—C9a1	1.525 (3)	C10a2—C11a2	1.524 (4)
C10a1—C11a1	1.524 (4)	C10a2—H101a2	1.000 (8)
C10a1—H101a1	1.000 (9)	C10a2—H102a2	1.000 (8)
C10a1—H102a1	1.000 (9)	C11a2—C10a2	1.524 (4)
C11a1—C10a1	1.524 (4)	C11a2—C12a2	1.523 (4)
C11a1—C12a1	1.523 (3)	C11a2—H111a2	1.000 (8)
C11a1—H111a1	1.000 (9)	C11a2—H112a2	1.000 (8)
C11a1—H112a1	0.999 (9)	C12a2—C11a2	1.523 (4)
C12a1—C11a1	1.523 (3)	C12a2—C13a2	1.524 (4)
C12a1—C13a1	1.524 (4)	C12a2—H121a2	1.000 (8)
C12a1—H121a1	1.000 (9)	C12a2—H122a2	0.999 (8)
C12a1—H122a1	1.000 (9)	C13a2—C12a2	1.524 (4)
C13a1—C12a1	1.524 (4)	C13a2—C14a2	1.524 (4)
C13a1—C14a1	1.523 (3)	C13a2—H131a2	1.000 (8)
C13a1—H131a1	1.000 (9)	C13a2—H132a2	1.000 (8)
C13a1—H132a1	1.000 (9)	C14a2—C13a2	1.524 (4)
C14a1—C13a1	1.523 (3)	C14a2—C15a2	1.523 (4)
C14a1—C15a1	1.522 (4)	C14a2—H141a2	1.000 (8)
C14a1—H141a1	1.000 (9)	C14a2—H142a2	1.000 (8)
C14a1—H142a1	1.000 (9)	C15a2—C14a2	1.523 (4)
C15a1—C14a1	1.522 (4)	C15a2—C16a2	1.521 (5)
C15a1—C16a1	1.520 (4)	C15a2—H151a2	1.000 (8)
C15a1—H151a1	1.000 (9)	C15a2—H152a2	1.000 (8)
C15a1—H152a1	1.000 (9)	C16a2—C15a2	1.521 (5)
C16a1—C15a1	1.520 (4)	C16a2—H161a2	1.000 (8)
C16a1—H161a1	1.000 (9)	C16a2—H162a2	1.000 (8)
C16a1—H162a1	1.000 (9)	C16a2—H163a2	1.000 (9)
C16a1—H163a1	1.000 (8)	C12—O1a2	1.459 (4)
C11—O1a1	1.46 (3)	C12—C22	1.500 (4)
C11—C21	1.501 (4)	C12—H112	1.000 (8)
C11—H111	1.000 (9)	C12—H122	1.000 (8)
C11—H121	1.000 (9)	C22—C12	1.500 (4)
C21—C11	1.501 (4)	C22—O1b2	1.462 (4)
C21—O1b1	1.463 (4)	C22—C32	1.504 (4)
C21—C31	1.502 (4)	C22—H212	1.000 (9)
C21—H211	1.001 (9)	O1b2—C22	1.462 (4)
O1b1—C21	1.463 (4)	O1b2—C1b2	1.330 (5)
O1b1—C1b1	1.332 (4)	C1b2—O1b2	1.330 (5)
C1b1—O1b1	1.332 (4)	C1b2—C2b2	1.499 (4)
C1b1—C2b1	1.502 (4)	C1b2—O2b2	1.199 (5)
C1b1—O2b1	1.201 (5)	C2b2—C1b2	1.499 (4)
C2b1—C1b1	1.502 (4)	C2b2—C3b2	1.519 (4)
C2b1—C3b1	1.521 (4)	C2b2—H21b2	1.000 (7)
C2b1—H21b1	1.000 (7)	C2b2—H22b2	1.000 (9)
C2b1—H22b1	1.000 (8)	O2b2—C1b2	1.199 (5)
O2b1—C1b1	1.201 (5)	O2b2—O1c2	1.927 (8)
C3b1—C2b1	1.521 (4)	C3b2—C2b2	1.519 (4)
C3b1—C4b1	1.522 (4)	C3b2—C4b2	1.522 (4)
C3b1—H31b1	0.999 (8)	C3b2—H31b2	1.000 (9)
C3b1—H32b1	1.000 (9)	C3b2—H32b2	1.000 (9)
C4b1—C3b1	1.522 (4)	C4b2—C3b2	1.522 (4)
C4b1—C5b1	1.524 (4)	C4b2—C5b2	1.522 (4)
C4b1—H41b1	1.000 (8)	C4b2—H41b2	1.000 (9)
C4b1—H42b1	1.000 (9)	C4b2—H42b2	1.000 (9)
C5b1—C4b1	1.524 (4)	C5b2—C4b2	1.522 (4)
C5b1—C6b1	1.524 (4)	C5b2—C6b2	1.524 (4)
C5b1—H51b1	0.999 (8)	C5b2—H51b2	0.999 (9)
C5b1—H52b1	1.000 (8)	C5b2—H52b2	1.000 (9)
C6b1—C5b1	1.524 (4)	C6b2—C5b2	1.524 (4)
C6b1—C7b1	1.526 (4)	C6b2—C7b2	1.525 (4)
C6b1—H61b1	1.000 (8)	C6b2—H61b2	1.000 (9)
C6b1—H62b1	1.000 (8)	C6b2—H62b2	1.000 (9)
C7b1—C6b1	1.526 (4)	C7b2—C6b2	1.525 (4)
C7b1—C8b1	1.525 (4)	C7b2—C8b2	1.524 (4)
C7b1—H71b1	1.000 (9)	C7b2—H71b2	1.000 (9)
C7b1—H72b1	1.000 (8)	C7b2—H72b2	1.000 (9)
C8b1—C7b1	1.525 (4)	C8b2—C7b2	1.524 (4)
C8b1—C9b1	1.504 (4)	C8b2—C9b2	1.503 (4)
C8b1—H81b1	0.999 (9)	C8b2—H81b2	1.000 (9)
C8b1—H82b1	1.000 (8)	C8b2—H82b2	1.000 (9)
C9b1—C8b1	1.504 (4)	C9b2—C8b2	1.503 (4)
C9b1—C10b1	1.305 (4)	C9b2—C10b2	1.304 (4)
C9b1—H91b1	1.000 (10)	C9b2—H91b2	1.000 (8)
C10b1—C9b1	1.305 (4)	C10b2—C9b2	1.304 (4)
C10b1—C11b1	1.503 (4)	C10b2—C11b2	1.503 (4)
C10b1—H101b1	1.000 (10)	C10b2—H101b2	1.000 (9)
C11b1—C10b1	1.503 (4)	C11b2—C10b2	1.503 (4)
C11b1—C12b1	1.524 (4)	C11b2—C12b2	1.524 (4)
C11b1—H111b1	1.000 (8)	C11b2—H111b2	1.000 (9)
C11b1—H112b1	1.000 (8)	C11b2—H112b2	1.000 (9)
C12b1—C11b1	1.524 (4)	C12b2—C11b2	1.524 (4)
C12b1—C13b1	1.525 (4)	C12b2—C13b2	1.525 (4)
C12b1—H121b1	1.000 (8)	C12b2—H121b2	1.000 (9)
C12b1—H122b1	1.000 (8)	C12b2—H122b2	1.000 (9)
C13b1—C12b1	1.525 (4)	C13b2—C12b2	1.525 (4)
C13b1—C14b1	1.524 (4)	C13b2—C14b2	1.523 (4)
C13b1—H131b1	1.000 (8)	C13b2—H131b2	1.000 (9)
C13b1—H132b1	1.000 (9)	C13b2—H132b2	1.000 (9)
C14b1—C13b1	1.524 (4)	C14b2—C13b2	1.523 (4)
C14b1—C15b1	1.525 (4)	C14b2—C15b2	1.525 (4)
C14b1—H141b1	1.000 (8)	C14b2—H141b2	1.000 (9)
C14b1—H142b1	1.000 (8)	C14b2—H142b2	1.000 (9)
C15b1—C14b1	1.525 (4)	C15b2—C14b2	1.525 (4)
C15b1—C16b1	1.524 (4)	C15b2—C16b2	1.524 (4)
C15b1—H151b1	1.001 (8)	C15b2—H151b2	1.000 (9)
C15b1—H152b1	1.001 (8)	C15b2—H152b2	1.000 (9)
C16b1—C15b1	1.524 (4)	C16b2—C15b2	1.524 (4)
C16b1—C17b1	1.523 (4)	C16b2—C17b2	1.522 (4)
C16b1—H161b1	1.000 (8)	C16b2—H161b2	1.000 (9)
C16b1—H162b1	1.000 (8)	C16b2—H162b2	1.000 (9)
C17b1—C16b1	1.523 (4)	C17b2—C16b2	1.522 (4)
C17b1—C18b1	1.520 (4)	C17b2—C18b2	1.521 (4)
C17b1—H171b1	1.000 (9)	C17b2—H171b2	1.000 (9)
C17b1—H172b1	1.000 (8)	C17b2—H172b2	1.000 (9)
C18b1—C17b1	1.520 (4)	C18b2—C17b2	1.521 (4)
C18b1—H181b1	1.000 (8)	C18b2—H181b2	1.000 (9)
C18b1—H182b1	1.000 (9)	C18b2—H182b2	1.000 (9)
C18b1—H183b1	1.000 (8)	C18b2—H183b2	1.000 (8)
C31—C21	1.502 (4)	C32—C22	1.504 (4)
C31—O1c1	1.461 (5)	C32—O1c2	1.462 (5)
C31—H311	1.000 (9)	C32—H312	1.000 (9)
C31—H321	1.000 (9)	C32—H322	1.000 (8)
O1c1—C31	1.461 (5)	O1c2—O2b2	1.927 (8)
O1c1—C1c1	1.331 (4)	O1c2—C32	1.462 (5)
C1c1—O1c1	1.331 (4)	O1c2—C1c2	1.332 (5)
C1c1—C2c1	1.502 (4)	C1c2—O1c2	1.332 (5)
C1c1—O2c1	1.199 (5)	C1c2—C2c2	1.503 (4)
C2c1—C1c1	1.502 (4)	C1c2—O2c2	1.200 (5)
C2c1—C3c1	1.524 (4)	C2c2—C1c2	1.503 (4)
C2c1—H21c1	1.000 (9)	C2c2—C3c2	1.525 (4)
C2c1—H22c1	1.000 (8)	C2c2—H21c2	1.000 (9)
O2c1—C1c1	1.199 (5)	C2c2—H22c2	1.000 (8)
C3c1—C2c1	1.524 (4)	O2c2—C1c2	1.200 (5)
C3c1—C4c1	1.525 (4)	C3c2—C2c2	1.525 (4)
C3c1—H31c1	1.000 (9)	C3c2—C4c2	1.526 (4)
C3c1—H32c1	1.000 (8)	C3c2—H31c2	1.000 (8)
C4c1—C3c1	1.525 (4)	C3c2—H32c2	1.000 (8)
C4c1—C5c1	1.525 (4)	C4c2—C3c2	1.526 (4)
C4c1—H41c1	1.000 (8)	C4c2—C5c2	1.525 (4)
C4c1—H42c1	1.000 (8)	C4c2—H41c2	1.000 (8)
C5c1—C4c1	1.525 (4)	C4c2—H42c2	1.000 (8)
C5c1—C6c1	1.525 (4)	C5c2—C4c2	1.525 (4)
C5c1—H51c1	1.000 (8)	C5c2—C6c2	1.526 (4)
C5c1—H52c1	1.000 (8)	C5c2—H51c2	1.000 (8)
C6c1—C5c1	1.525 (4)	C5c2—H52c2	1.000 (8)
C6c1—C7c1	1.525 (4)	C6c2—C5c2	1.526 (4)
C6c1—H61c1	1.000 (8)	C6c2—C7c2	1.525 (4)
C6c1—H62c1	1.000 (9)	C6c2—H61c2	1.000 (8)
C7c1—C6c1	1.525 (4)	C6c2—H62c2	1.000 (8)
C7c1—C8c1	1.525 (4)	C7c2—C6c2	1.525 (4)
C7c1—H71c1	1.000 (8)	C7c2—C8c2	1.525 (4)
C7c1—H72c1	1.000 (9)	C7c2—H71c2	1.000 (8)
C8c1—C7c1	1.525 (4)	C7c2—H72c2	1.000 (8)
C8c1—C9c1	1.524 (4)	C8c2—C7c2	1.525 (4)
C8c1—H81c1	1.000 (8)	C8c2—C9c2	1.525 (4)
C8c1—H82c1	1.000 (9)	C8c2—H81c2	1.000 (8)
C9c1—C8c1	1.524 (4)	C8c2—H82c2	1.000 (8)
C9c1—C10c1	1.524 (4)	C9c2—C8c2	1.525 (4)
C9c1—H91c1	1.000 (8)	C9c2—C10c2	1.526 (4)
C9c1—H92c1	1.000 (9)	C9c2—H91c2	1.000 (8)
C10c1—C9c1	1.524 (4)	C9c2—H92c2	1.000 (8)
C10c1—C11c1	1.525 (4)	C10c2—C9c2	1.526 (4)
C10c1—H101c1	1.000 (8)	C10c2—C11c2	1.526 (4)
C10c1—H102c1	1.000 (9)	C10c2—H101c2	1.000 (8)
C11c1—C10c1	1.525 (4)	C10c2—H102c2	1.000 (8)
C11c1—C12c1	1.526 (4)	C11c2—C10c2	1.526 (4)
C11c1—H111c1	1.000 (8)	C11c2—C12c2	1.527 (4)
C11c1—H112c1	1.000 (9)	C11c2—H111c2	1.000 (8)
C12c1—C11c1	1.526 (4)	C11c2—H112c2	1.000 (8)
C12c1—C13c1	1.526 (4)	C12c2—C11c2	1.527 (4)
C12c1—H121c1	1.000 (8)	C12c2—C13c2	1.526 (4)
C12c1—H122c1	1.000 (9)	C12c2—H121c2	1.000 (8)
C13c1—C12c1	1.526 (4)	C12c2—H122c2	1.000 (8)
C13c1—C14c1	1.526 (4)	C13c2—C12c2	1.526 (4)
C13c1—H131c1	1.000 (8)	C13c2—C14c2	1.526 (4)
C13c1—H132c1	1.000 (9)	C13c2—H131c2	1.000 (8)
C14c1—C13c1	1.526 (4)	C13c2—H132c2	1.000 (8)
C14c1—C15c1	1.525 (4)	C14c2—C13c2	1.526 (4)
C14c1—H141c1	1.000 (8)	C14c2—C15c2	1.524 (4)
C14c1—H142c1	1.001 (9)	C14c2—H141c2	1.000 (8)
C15c1—C14c1	1.525 (4)	C14c2—H142c2	1.000 (8)
C15c1—C16c1	1.522 (5)	C15c2—C14c2	1.524 (4)
C15c1—H151c1	1.000 (8)	C15c2—C16c2	1.521 (5)
C15c1—H152c1	0.999 (9)	C15c2—H151c2	1.000 (8)
C16c1—C15c1	1.522 (5)	C15c2—H152c2	1.000 (8)
C16c1—H161c1	1.000 (9)	C16c2—C15c2	1.521 (5)
C16c1—H162c1	0.999 (8)	C16c2—H161c2	0.999 (9)
C16c1—H163c1	1.001 (9)	C16c2—H162c2	1.000 (8)
H161a1—C16a1	1.000 (9)	C16c2—H163c2	1.001 (9)
H162a1—C16a1	1.000 (9)	H161a2—C16a2	1.000 (8)
H163a1—C16a1	1.000 (8)	H162a2—C16a2	1.000 (8)
H151a1—C15a1	1.000 (9)	H163a2—C16a2	1.000 (9)
H152a1—C15a1	1.000 (9)	H151a2—C15a2	1.000 (8)
H141a1—C14a1	1.000 (9)	H152a2—C15a2	1.000 (8)
H142a1—C14a1	1.000 (9)	H141a2—C14a2	1.000 (8)
H131a1—C13a1	1.000 (9)	H142a2—C14a2	1.000 (8)
H132a1—C13a1	1.000 (9)	H131a2—C13a2	1.000 (8)
H121a1—C12a1	1.000 (9)	H132a2—C13a2	1.000 (8)
H122a1—C12a1	1.000 (9)	H121a2—C12a2	1.000 (8)
H111a1—C11a1	1.000 (9)	H122a2—C12a2	0.999 (8)
H112a1—C11a1	0.999 (9)	H111a2—C11a2	1.000 (8)
H101a1—C10a1	1.000 (9)	H112a2—C11a2	1.000 (8)
H102a1—C10a1	1.000 (9)	H101a2—C10a2	1.000 (8)
H91a1—C9a1	1.000 (9)	H102a2—C10a2	1.000 (8)
H92a1—C9a1	1.000 (9)	H91a2—C9a2	1.000 (8)
H81a1—C8a1	1.000 (9)	H92a2—C9a2	1.000 (8)
H82a1—C8a1	1.000 (9)	H81a2—C8a2	1.000 (8)
H71a1—C7a1	1.000 (9)	H82a2—C8a2	1.000 (8)
H72a1—C7a1	1.000 (9)	H71a2—C7a2	1.000 (8)
H61a1—C6a1	1.000 (9)	H72a2—C7a2	1.000 (8)
H62a1—C6a1	1.000 (9)	H61a2—C6a2	1.000 (8)
H51a1—C5a1	1.000 (9)	H62a2—C6a2	0.999 (8)
H52a1—C5a1	1.000 (9)	H51a2—C5a2	1.000 (8)
H41a1—C4a1	1.000 (9)	H52a2—C5a2	1.000 (8)
H42a1—C4a1	1.000 (9)	H41a2—C4a2	1.000 (8)
H31a1—C3a1	1.000 (9)	H42a2—C4a2	1.000 (8)
H32a1—C3a1	1.000 (9)	H31a2—C3a2	1.000 (8)
H21a1—C2a1	1.000 (9)	H32a2—C3a2	1.000 (8)
H22a1—C2a1	1.000 (9)	H21a2—C2a2	1.000 (8)
H111—C11	1.000 (9)	H22a2—C2a2	1.000 (8)
H121—C11	1.000 (9)	H112—C12	1.000 (8)
H181b1—C18b1	1.000 (8)	H122—C12	1.000 (8)
H182b1—C18b1	1.000 (9)	H181b2—C18b2	1.000 (9)
H183b1—C18b1	1.000 (8)	H182b2—C18b2	1.000 (9)
H171b1—C17b1	1.000 (9)	H183b2—C18b2	1.000 (8)
H172b1—C17b1	1.000 (8)	H171b2—C17b2	1.000 (9)
H161b1—C16b1	1.000 (8)	H172b2—C17b2	1.000 (9)
H162b1—C16b1	1.000 (8)	H161b2—C16b2	1.000 (9)
H151b1—C15b1	1.001 (8)	H162b2—C16b2	1.000 (9)
H152b1—C15b1	1.001 (8)	H151b2—C15b2	1.000 (9)
H141b1—C14b1	1.000 (8)	H152b2—C15b2	1.000 (9)
H142b1—C14b1	1.000 (8)	H141b2—C14b2	1.000 (9)
H131b1—C13b1	1.000 (8)	H142b2—C14b2	1.000 (9)
H132b1—C13b1	1.000 (9)	H131b2—C13b2	1.000 (9)
H121b1—C12b1	1.000 (8)	H132b2—C13b2	1.000 (9)
H122b1—C12b1	1.000 (8)	H121b2—C12b2	1.000 (9)
H111b1—C11b1	1.000 (8)	H122b2—C12b2	1.000 (9)
H112b1—C11b1	1.000 (8)	H111b2—C11b2	1.000 (9)
H101b1—C10b1	1.000 (10)	H112b2—C11b2	1.000 (9)
H91b1—C9b1	1.000 (10)	H101b2—C10b2	1.000 (9)
H81b1—C8b1	0.999 (9)	H91b2—C9b2	1.000 (8)
H82b1—C8b1	1.000 (8)	H81b2—C8b2	1.000 (9)
H71b1—C7b1	1.000 (9)	H82b2—C8b2	1.000 (9)
H72b1—C7b1	1.000 (8)	H71b2—C7b2	1.000 (9)
H61b1—C6b1	1.000 (8)	H72b2—C7b2	1.000 (9)
H62b1—C6b1	1.000 (8)	H61b2—C6b2	1.000 (9)
H51b1—C5b1	0.999 (8)	H62b2—C6b2	1.000 (9)
H52b1—C5b1	1.000 (8)	H51b2—C5b2	0.999 (9)
H41b1—C4b1	1.000 (8)	H52b2—C5b2	1.000 (9)
H42b1—C4b1	1.000 (9)	H41b2—C4b2	1.000 (9)
H31b1—C3b1	0.999 (8)	H42b2—C4b2	1.000 (9)
H32b1—C3b1	1.000 (9)	H31b2—C3b2	1.000 (9)
H21b1—C2b1	1.000 (7)	H32b2—C3b2	1.000 (9)
H22b1—C2b1	1.000 (8)	H21b2—C2b2	1.000 (7)
H211—C21	1.001 (9)	H22b2—C2b2	1.000 (9)
H161c1—C16c1	1.000 (9)	H212—C22	1.000 (9)
H162c1—C16c1	0.999 (8)	H161c2—C16c2	0.999 (9)
H163c1—C16c1	1.001 (9)	H162c2—C16c2	1.000 (8)
H151c1—C15c1	1.000 (8)	H163c2—C16c2	1.001 (9)
H152c1—C15c1	0.999 (9)	H151c2—C15c2	1.000 (8)
H141c1—C14c1	1.000 (8)	H152c2—C15c2	1.000 (8)
H142c1—C14c1	1.001 (9)	H141c2—C14c2	1.000 (8)
H131c1—C13c1	1.000 (8)	H142c2—C14c2	1.000 (8)
H132c1—C13c1	1.000 (9)	H131c2—C13c2	1.000 (8)
H121c1—C12c1	1.000 (8)	H132c2—C13c2	1.000 (8)
H122c1—C12c1	1.000 (9)	H121c2—C12c2	1.000 (8)
H111c1—C11c1	1.000 (8)	H122c2—C12c2	1.000 (8)
H112c1—C11c1	1.000 (9)	H111c2—C11c2	1.000 (8)
H101c1—C10c1	1.000 (8)	H112c2—C11c2	1.000 (8)
H102c1—C10c1	1.000 (9)	H101c2—C10c2	1.000 (8)
H91c1—C9c1	1.000 (8)	H102c2—C10c2	1.000 (8)
H92c1—C9c1	1.000 (9)	H91c2—C9c2	1.000 (8)
H81c1—C8c1	1.000 (8)	H92c2—C9c2	1.000 (8)
H82c1—C8c1	1.000 (9)	H81c2—C8c2	1.000 (8)
H71c1—C7c1	1.000 (8)	H82c2—C8c2	1.000 (8)
H72c1—C7c1	1.000 (9)	H71c2—C7c2	1.000 (8)
H61c1—C6c1	1.000 (8)	H72c2—C7c2	1.000 (8)
H62c1—C6c1	1.000 (9)	H61c2—C6c2	1.000 (8)
H51c1—C5c1	1.000 (8)	H62c2—C6c2	1.000 (8)
H52c1—C5c1	1.000 (8)	H51c2—C5c2	1.000 (8)
H41c1—C4c1	1.000 (8)	H52c2—C5c2	1.000 (8)
H42c1—C4c1	1.000 (8)	H41c2—C4c2	1.000 (8)
H31c1—C3c1	1.000 (9)	H42c2—C4c2	1.000 (8)
H32c1—C3c1	1.000 (8)	H31c2—C3c2	1.000 (8)
H21c1—C2c1	1.000 (9)	H32c2—C3c2	1.000 (8)
H22c1—C2c1	1.000 (8)	H21c2—C2c2	1.000 (9)
H311—C31	1.000 (9)	H22c2—C2c2	1.000 (8)
H321—C31	1.000 (9)	H312—C32	1.000 (9)
O1a2—C1a2	1.328 (5)	H322—C32	1.000 (8)

C1a1—O1a1—C11	117 (2)	C1a2—O1a2—C12	116.2 (3)
O1a1—C1a1—C2a1	111 (3)	O1a2—C1a2—C2a2	110.7 (3)
O1a1—C1a1—O2a1	124 (3)	O1a2—C1a2—O2a2	123.5 (5)
C2a1—C1a1—O2a1	124.4 (4)	C2a2—C1a2—O2a2	124.2 (5)
C1a1—C2a1—C3a1	110.7 (2)	C1a2—C2a2—C3a2	110.6 (3)
C1a1—C2a1—H21a1	109.1 (6)	C1a2—C2a2—H21a2	109.1 (6)
C1a1—C2a1—H22a1	109.0 (6)	C1a2—C2a2—H22a2	109.0 (6)
C3a1—C2a1—H21a1	109.4 (8)	C3a2—C2a2—H21a2	109.4 (7)
C3a1—C2a1—H22a1	109.4 (8)	C3a2—C2a2—H22a2	109.5 (8)
H21a1—C2a1—H22a1	109.2 (7)	H21a2—C2a2—H22a2	109.2 (9)
C2a1—C3a1—C4a1	110.9 (2)	C2a2—C3a2—C4a2	110.3 (3)
C2a1—C3a1—H31a1	109.0 (8)	C2a2—C3a2—H31a2	109.1 (7)
C2a1—C3a1—H32a1	109.0 (8)	C2a2—C3a2—H32a2	109.0 (8)
C4a1—C3a1—H31a1	109.3 (6)	C4a2—C3a2—H31a2	109.5 (6)
C4a1—C3a1—H32a1	109.2 (6)	C4a2—C3a2—H32a2	109.5 (6)
H31a1—C3a1—H32a1	109.3 (7)	H31a2—C3a2—H32a2	109.3 (9)
C3a1—C4a1—C5a1	111.3 (2)	C3a2—C4a2—C5a2	111.5 (3)
C3a1—C4a1—H41a1	109.1 (6)	C3a2—C4a2—H41a2	109.1 (6)
C3a1—C4a1—H42a1	108.9 (6)	C3a2—C4a2—H42a2	108.9 (6)
C5a1—C4a1—H41a1	109.3 (8)	C5a2—C4a2—H41a2	109.2 (8)
C5a1—C4a1—H42a1	109.1 (8)	C5a2—C4a2—H42a2	109.1 (7)
H41a1—C4a1—H42a1	109.1 (7)	H41a2—C4a2—H42a2	109.0 (8)
C4a1—C5a1—C6a1	110.6 (2)	C4a2—C5a2—C6a2	110.1 (3)
C4a1—C5a1—H51a1	109.3 (8)	C4a2—C5a2—H51a2	109.4 (8)
C4a1—C5a1—H52a1	109.3 (8)	C4a2—C5a2—H52a2	109.4 (7)
C6a1—C5a1—H51a1	109.2 (6)	C6a2—C5a2—H51a2	109.4 (6)
C6a1—C5a1—H52a1	109.2 (6)	C6a2—C5a2—H52a2	109.3 (6)
H51a1—C5a1—H52a1	109.2 (7)	H51a2—C5a2—H52a2	109.3 (9)
C5a1—C6a1—C7a1	111.4 (2)	C5a2—C6a2—C7a2	111.7 (3)
C5a1—C6a1—H61a1	109.1 (6)	C5a2—C6a2—H61a2	109.1 (6)
C5a1—C6a1—H62a1	109.1 (6)	C5a2—C6a2—H62a2	109.0 (6)
C7a1—C6a1—H61a1	108.9 (8)	C7a2—C6a2—H61a2	109.0 (8)
C7a1—C6a1—H62a1	109.0 (8)	C7a2—C6a2—H62a2	108.9 (7)
H61a1—C6a1—H62a1	109.2 (7)	H61a2—C6a2—H62a2	109.1 (9)
C6a1—C7a1—C8a1	110.7 (2)	C6a2—C7a2—C8a2	110.2 (3)
C6a1—C7a1—H71a1	109.3 (8)	C6a2—C7a2—H71a2	109.4 (8)
C6a1—C7a1—H72a1	109.2 (8)	C6a2—C7a2—H72a2	109.3 (7)
C8a1—C7a1—H71a1	109.3 (6)	C8a2—C7a2—H71a2	109.4 (6)
C8a1—C7a1—H72a1	109.1 (6)	C8a2—C7a2—H72a2	109.3 (6)
H71a1—C7a1—H72a1	109.2 (7)	H71a2—C7a2—H72a2	109.3 (9)
C7a1—C8a1—C9a1	110.1 (2)	C7a2—C8a2—C9a2	111.0 (3)
C7a1—C8a1—H81a1	109.3 (6)	C7a2—C8a2—H81a2	109.3 (6)
C7a1—C8a1—H82a1	109.4 (6)	C7a2—C8a2—H82a2	109.2 (6)
C9a1—C8a1—H81a1	109.2 (8)	C9a2—C8a2—H81a2	109.2 (8)
C9a1—C8a1—H82a1	109.3 (8)	C9a2—C8a2—H82a2	109.0 (7)
H81a1—C8a1—H82a1	109.4 (7)	H81a2—C8a2—H82a2	109.2 (9)
C8a1—C9a1—C10a1	110.44 (19)	C8a2—C9a2—C10a2	111.0 (3)
C8a1—C9a1—H91a1	109.3 (8)	C8a2—C9a2—H91a2	109.0 (8)
C8a1—C9a1—H92a1	109.1 (8)	C8a2—C9a2—H92a2	109.2 (7)
C10a1—C9a1—H91a1	109.3 (6)	C10a2—C9a2—H91a2	109.1 (6)
C10a1—C9a1—H92a1	109.2 (6)	C10a2—C9a2—H92a2	109.3 (6)
H91a1—C9a1—H92a1	109.4 (7)	H91a2—C9a2—H92a2	109.3 (9)
C9a1—C10a1—C11a1	109.96 (19)	C9a2—C10a2—C11a2	110.3 (3)
C9a1—C10a1—H101a1	109.3 (6)	C9a2—C10a2—H101a2	109.4 (6)
C9a1—C10a1—H102a1	109.4 (6)	C9a2—C10a2—H102a2	109.3 (6)
C11a1—C10a1—H101a1	109.4 (8)	C11a2—C10a2—H101a2	109.4 (8)
C11a1—C10a1—H102a1	109.4 (8)	C11a2—C10a2—H102a2	109.2 (7)
H101a1—C10a1—H102a1	109.4 (7)	H101a2—C10a2—H102a2	109.3 (9)
C10a1—C11a1—C12a1	110.43 (19)	C10a2—C11a2—C12a2	111.2 (3)
C10a1—C11a1—H111a1	109.3 (8)	C10a2—C11a2—H111a2	109.1 (8)
C10a1—C11a1—H112a1	109.3 (8)	C10a2—C11a2—H112a2	109.2 (7)
C12a1—C11a1—H111a1	109.2 (6)	C12a2—C11a2—H111a2	109.0 (6)
C12a1—C11a1—H112a1	109.2 (6)	C12a2—C11a2—H112a2	109.0 (7)
H111a1—C11a1—H112a1	109.4 (7)	H111a2—C11a2—H112a2	109.2 (9)
C11a1—C12a1—C13a1	110.02 (19)	C11a2—C12a2—C13a2	110.2 (3)
C11a1—C12a1—H121a1	109.3 (6)	C11a2—C12a2—H121a2	109.4 (6)
C11a1—C12a1—H122a1	109.3 (6)	C11a2—C12a2—H122a2	109.3 (7)
C13a1—C12a1—H121a1	109.3 (8)	C13a2—C12a2—H121a2	109.3 (8)
C13a1—C12a1—H122a1	109.4 (8)	C13a2—C12a2—H122a2	109.4 (7)
H121a1—C12a1—H122a1	109.4 (7)	H121a2—C12a2—H122a2	109.3 (9)
C12a1—C13a1—C14a1	110.30 (19)	C12a2—C13a2—C14a2	110.9 (3)
C12a1—C13a1—H131a1	109.4 (8)	C12a2—C13a2—H131a2	109.3 (8)
C12a1—C13a1—H132a1	109.3 (8)	C12a2—C13a2—H132a2	109.2 (7)
C14a1—C13a1—H131a1	109.3 (6)	C14a2—C13a2—H131a2	109.2 (6)
C14a1—C13a1—H132a1	109.1 (6)	C14a2—C13a2—H132a2	109.1 (6)
H131a1—C13a1—H132a1	109.3 (7)	H131a2—C13a2—H132a2	109.1 (9)
C13a1—C14a1—C15a1	110.06 (19)	C13a2—C14a2—C15a2	110.4 (3)
C13a1—C14a1—H141a1	109.5 (6)	C13a2—C14a2—H141a2	109.4 (6)
C13a1—C14a1—H142a1	109.6 (6)	C13a2—C14a2—H142a2	109.4 (6)
C15a1—C14a1—H141a1	109.1 (8)	C15a2—C14a2—H141a2	109.2 (8)
C15a1—C14a1—H142a1	109.2 (8)	C15a2—C14a2—H142a2	109.1 (7)
H141a1—C14a1—H142a1	109.4 (7)	H141a2—C14a2—H142a2	109.3 (9)
C14a1—C15a1—C16a1	110.1 (2)	C14a2—C15a2—C16a2	110.2 (3)
C14a1—C15a1—H151a1	109.5 (8)	C14a2—C15a2—H151a2	109.5 (8)
C14a1—C15a1—H152a1	109.5 (8)	C14a2—C15a2—H152a2	109.5 (7)
C16a1—C15a1—H151a1	109.1 (6)	C16a2—C15a2—H151a2	109.3 (6)
C16a1—C15a1—H152a1	109.2 (6)	C16a2—C15a2—H152a2	109.1 (7)
H151a1—C15a1—H152a1	109.4 (7)	H151a2—C15a2—H152a2	109.2 (9)
C15a1—C16a1—H161a1	109.5 (6)	C15a2—C16a2—H161a2	109.5 (7)
C15a1—C16a1—H162a1	109.5 (6)	C15a2—C16a2—H162a2	109.6 (6)
C15a1—C16a1—H163a1	109.4 (4)	C15a2—C16a2—H163a2	109.4 (5)
H161a1—C16a1—H162a1	109.5 (7)	H161a2—C16a2—H162a2	109.5 (9)
H161a1—C16a1—H163a1	109.4 (10)	H161a2—C16a2—H163a2	109.4 (8)
H162a1—C16a1—H163a1	109.4 (11)	H162a2—C16a2—H163a2	109.3 (11)
O1a1—C11—C21	105 (3)	O1a2—C12—C22	110.4 (3)
O1a1—C11—H111	110.3 (11)	O1a2—C12—H112	109.0 (7)
O1a1—C11—H121	110.3 (18)	O1a2—C12—H122	109.3 (7)
C21—C11—H111	110.6 (5)	C22—C12—H112	109.3 (7)
C21—C11—H121	110.5 (6)	C22—C12—H122	109.6 (8)
H111—C11—H121	110.4 (7)	H112—C12—H122	109.2 (7)
C11—C21—O1b1	110.2 (2)	C12—C22—O1b2	108.6 (3)
C11—C21—C31	109.6 (3)	C12—C22—C32	109.6 (3)
C11—C21—H211	108.9 (5)	C12—C22—H212	105.7 (5)
O1b1—C21—C31	110.1 (2)	O1b2—C22—C32	121.4 (3)
O1b1—C21—H211	109.0 (6)	O1b2—C22—H212	105.2 (7)
C31—C21—H211	109.0 (5)	C32—C22—H212	105.2 (5)
C21—O1b1—C1b1	117.1 (3)	C22—O1b2—C1b2	117.8 (3)
O1b1—C1b1—C2b1	111.4 (3)	O1b2—C1b2—C2b2	111.0 (3)
O1b1—C1b1—O2b1	124.3 (6)	O1b2—C1b2—O2b2	124.5 (5)
C2b1—C1b1—O2b1	124.2 (6)	C2b2—C1b2—O2b2	124.4 (5)
C1b1—C2b1—C3b1	110.2 (3)	C1b2—C2b2—C3b2	109.6 (3)
C1b1—C2b1—H21b1	109.4 (8)	C1b2—C2b2—H21b2	109.5 (8)
C1b1—C2b1—H22b1	109.4 (6)	C1b2—C2b2—H22b2	109.5 (5)
C3b1—C2b1—H21b1	109.2 (7)	C3b2—C2b2—H21b2	109.4 (7)
C3b1—C2b1—H22b1	109.3 (8)	C3b2—C2b2—H22b2	109.4 (7)
H21b1—C2b1—H22b1	109.2 (9)	H21b2—C2b2—H22b2	109.5 (9)
C2b1—C3b1—C4b1	110.4 (3)	C2b2—C3b2—C4b2	109.9 (3)
C2b1—C3b1—H31b1	109.3 (8)	C2b2—C3b2—H31b2	109.2 (8)
C2b1—C3b1—H32b1	108.9 (7)	C2b2—C3b2—H32b2	109.2 (7)
C4b1—C3b1—H31b1	109.5 (6)	C4b2—C3b2—H31b2	109.6 (6)
C4b1—C3b1—H32b1	109.4 (6)	C4b2—C3b2—H32b2	109.5 (6)
H31b1—C3b1—H32b1	109.3 (8)	H31b2—C3b2—H32b2	109.4 (7)
C3b1—C4b1—C5b1	110.5 (3)	C3b2—C4b2—C5b2	110.2 (2)
C3b1—C4b1—H41b1	109.1 (6)	C3b2—C4b2—H41b2	109.2 (6)
C3b1—C4b1—H42b1	109.2 (6)	C3b2—C4b2—H42b2	109.1 (6)
C5b1—C4b1—H41b1	109.4 (8)	C5b2—C4b2—H41b2	109.4 (8)
C5b1—C4b1—H42b1	109.4 (7)	C5b2—C4b2—H42b2	109.5 (7)
H41b1—C4b1—H42b1	109.2 (8)	H41b2—C4b2—H42b2	109.4 (7)
C4b1—C5b1—C6b1	110.6 (3)	C4b2—C5b2—C6b2	111.0 (2)
C4b1—C5b1—H51b1	109.1 (7)	C4b2—C5b2—H51b2	108.9 (7)
C4b1—C5b1—H52b1	109.1 (8)	C4b2—C5b2—H52b2	109.1 (8)
C6b1—C5b1—H51b1	109.3 (6)	C6b2—C5b2—H51b2	109.2 (6)
C6b1—C5b1—H52b1	109.4 (6)	C6b2—C5b2—H52b2	109.4 (6)
H51b1—C5b1—H52b1	109.3 (8)	H51b2—C5b2—H52b2	109.3 (7)
C5b1—C6b1—C7b1	111.3 (3)	C5b2—C6b2—C7b2	110.6 (2)
C5b1—C6b1—H61b1	108.9 (6)	C5b2—C6b2—H61b2	109.2 (6)
C5b1—C6b1—H62b1	109.0 (6)	C5b2—C6b2—H62b2	109.1 (6)
C7b1—C6b1—H61b1	109.3 (7)	C7b2—C6b2—H61b2	109.4 (7)
C7b1—C6b1—H62b1	109.2 (8)	C7b2—C6b2—H62b2	109.4 (8)
H61b1—C6b1—H62b1	109.1 (8)	H61b2—C6b2—H62b2	109.2 (7)
C6b1—C7b1—C8b1	110.3 (3)	C6b2—C7b2—C8b2	110.6 (2)
C6b1—C7b1—H71b1	109.3 (7)	C6b2—C7b2—H71b2	109.2 (7)
C6b1—C7b1—H72b1	109.4 (8)	C6b2—C7b2—H72b2	109.4 (8)
C8b1—C7b1—H71b1	109.2 (6)	C8b2—C7b2—H71b2	109.1 (6)
C8b1—C7b1—H72b1	109.3 (6)	C8b2—C7b2—H72b2	109.2 (6)
H71b1—C7b1—H72b1	109.3 (8)	H71b2—C7b2—H72b2	109.2 (7)
C7b1—C8b1—C9b1	111.5 (3)	C7b2—C8b2—C9b2	111.0 (3)
C7b1—C8b1—H81b1	109.1 (6)	C7b2—C8b2—H81b2	109.1 (6)
C7b1—C8b1—H82b1	109.2 (6)	C7b2—C8b2—H82b2	109.2 (6)
C9b1—C8b1—H81b1	108.9 (7)	C9b2—C8b2—H81b2	109.1 (8)
C9b1—C8b1—H82b1	108.9 (9)	C9b2—C8b2—H82b2	109.1 (10)
H81b1—C8b1—H82b1	109.2 (8)	H81b2—C8b2—H82b2	109.4 (7)
C8b1—C9b1—C10b1	120.2 (3)	C8b2—C9b2—C10b2	128.1 (3)
C8b1—C9b1—H91b1	119.4 (7)	C8b2—C9b2—H91b2	116.0 (6)
C10b1—C9b1—H91b1	119.4 (7)	C10b2—C9b2—H91b2	115.9 (7)
C9b1—C10b1—C11b1	119.9 (3)	C9b2—C10b2—C11b2	127.1 (3)
C9b1—C10b1—H101b1	119.6 (7)	C9b2—C10b2—H101b2	116.6 (7)
C11b1—C10b1—H101b1	119.5 (7)	C11b2—C10b2—H101b2	116.4 (7)
C10b1—C11b1—C12b1	111.8 (3)	C10b2—C11b2—C12b2	112.0 (3)
C10b1—C11b1—H111b1	108.9 (7)	C10b2—C11b2—H111b2	108.8 (8)
C10b1—C11b1—H112b1	108.9 (9)	C10b2—C11b2—H112b2	108.9 (9)
C12b1—C11b1—H111b1	109.0 (6)	C12b2—C11b2—H111b2	109.0 (6)
C12b1—C11b1—H112b1	109.1 (6)	C12b2—C11b2—H112b2	109.1 (6)
H111b1—C11b1—H112b1	109.1 (8)	H111b2—C11b2—H112b2	109.1 (7)
C11b1—C12b1—C13b1	109.6 (3)	C11b2—C12b2—C13b2	109.3 (2)
C11b1—C12b1—H121b1	109.4 (6)	C11b2—C12b2—H121b2	109.5 (6)
C11b1—C12b1—H122b1	109.3 (6)	C11b2—C12b2—H122b2	109.3 (6)
C13b1—C12b1—H121b1	109.6 (8)	C13b2—C12b2—H121b2	109.6 (8)
C13b1—C12b1—H122b1	109.5 (7)	C13b2—C12b2—H122b2	109.6 (8)
H121b1—C12b1—H122b1	109.4 (8)	H121b2—C12b2—H122b2	109.4 (7)
C12b1—C13b1—C14b1	111.9 (3)	C12b2—C13b2—C14b2	112.0 (2)
C12b1—C13b1—H131b1	109.0 (8)	C12b2—C13b2—H131b2	109.0 (8)
C12b1—C13b1—H132b1	109.0 (7)	C12b2—C13b2—H132b2	109.0 (8)
C14b1—C13b1—H131b1	109.0 (6)	C14b2—C13b2—H131b2	109.0 (6)
C14b1—C13b1—H132b1	108.9 (6)	C14b2—C13b2—H132b2	108.8 (6)
H131b1—C13b1—H132b1	109.1 (8)	H131b2—C13b2—H132b2	109.1 (7)
C13b1—C14b1—C15b1	110.1 (3)	C13b2—C14b2—C15b2	110.0 (2)
C13b1—C14b1—H141b1	109.4 (6)	C13b2—C14b2—H141b2	109.3 (6)
C13b1—C14b1—H142b1	109.3 (6)	C13b2—C14b2—H142b2	109.3 (6)
C15b1—C14b1—H141b1	109.4 (8)	C15b2—C14b2—H141b2	109.4 (8)
C15b1—C14b1—H142b1	109.3 (7)	C15b2—C14b2—H142b2	109.3 (8)
H141b1—C14b1—H142b1	109.4 (8)	H141b2—C14b2—H142b2	109.5 (7)
C14b1—C15b1—C16b1	111.2 (3)	C14b2—C15b2—C16b2	111.2 (2)
C14b1—C15b1—H151b1	109.2 (7)	C14b2—C15b2—H151b2	109.2 (8)
C14b1—C15b1—H152b1	109.2 (8)	C14b2—C15b2—H152b2	109.2 (8)
C16b1—C15b1—H151b1	109.1 (6)	C16b2—C15b2—H151b2	109.1 (6)
C16b1—C15b1—H152b1	109.0 (6)	C16b2—C15b2—H152b2	109.0 (6)
H151b1—C15b1—H152b1	109.1 (8)	H151b2—C15b2—H152b2	109.1 (7)
C15b1—C16b1—C17b1	110.3 (3)	C15b2—C16b2—C17b2	110.3 (2)
C15b1—C16b1—H161b1	109.5 (6)	C15b2—C16b2—H161b2	109.4 (6)
C15b1—C16b1—H162b1	109.5 (6)	C15b2—C16b2—H162b2	109.6 (6)
C17b1—C16b1—H161b1	109.1 (8)	C17b2—C16b2—H161b2	109.0 (8)
C17b1—C16b1—H162b1	109.1 (8)	C17b2—C16b2—H162b2	109.1 (8)
H161b1—C16b1—H162b1	109.3 (7)	H161b2—C16b2—H162b2	109.4 (7)
C16b1—C17b1—C18b1	110.4 (3)	C16b2—C17b2—C18b2	110.3 (3)
C16b1—C17b1—H171b1	109.4 (7)	C16b2—C17b2—H171b2	109.4 (8)
C16b1—C17b1—H172b1	109.6 (8)	C16b2—C17b2—H172b2	109.5 (8)
C18b1—C17b1—H171b1	109.0 (6)	C18b2—C17b2—H171b2	109.1 (6)
C18b1—C17b1—H172b1	109.2 (6)	C18b2—C17b2—H172b2	109.2 (6)
H171b1—C17b1—H172b1	109.3 (7)	H171b2—C17b2—H172b2	109.3 (7)
C17b1—C18b1—H181b1	109.6 (6)	C17b2—C18b2—H181b2	109.6 (6)
C17b1—C18b1—H182b1	109.5 (7)	C17b2—C18b2—H182b2	109.5 (6)
C17b1—C18b1—H183b1	109.4 (5)	C17b2—C18b2—H183b2	109.4 (4)
H181b1—C18b1—H182b1	109.6 (7)	H181b2—C18b2—H182b2	109.6 (7)
H181b1—C18b1—H183b1	109.4 (11)	H181b2—C18b2—H183b2	109.4 (11)
H182b1—C18b1—H183b1	109.4 (10)	H182b2—C18b2—H183b2	109.4 (11)
C21—C31—O1c1	110.8 (3)	C22—C32—O1c2	110.1 (3)
C21—C31—H311	109.2 (5)	C22—C32—H312	109.4 (5)
C21—C31—H321	109.2 (6)	C22—C32—H322	109.4 (4)
O1c1—C31—H311	109.3 (6)	O1c2—C32—H312	109.4 (6)
O1c1—C31—H321	109.3 (5)	O1c2—C32—H322	109.3 (8)
H311—C31—H321	109.1 (8)	H312—C32—H322	109.2 (10)
C31—O1c1—C1c1	116.5 (3)	C32—O1c2—C1c2	118.2 (3)
O1c1—C1c1—C2c1	111.5 (3)	O1c2—C1c2—C2c2	110.4 (3)
O1c1—C1c1—O2c1	124.0 (4)	O1c2—C1c2—O2c2	124.3 (4)
C2c1—C1c1—O2c1	124.3 (4)	C2c2—C1c2—O2c2	124.8 (4)
C1c1—C2c1—C3c1	110.1 (3)	C1c2—C2c2—C3c2	112.0 (3)
C1c1—C2c1—H21c1	109.2 (5)	C1c2—C2c2—H21c2	108.9 (7)
C1c1—C2c1—H22c1	109.2 (6)	C1c2—C2c2—H22c2	108.7 (6)
C3c1—C2c1—H21c1	109.5 (7)	C3c2—C2c2—H21c2	109.3 (6)
C3c1—C2c1—H22c1	109.6 (6)	C3c2—C2c2—H22c2	109.0 (7)
H21c1—C2c1—H22c1	109.3 (9)	H21c2—C2c2—H22c2	109.0 (9)
C2c1—C3c1—C4c1	111.0 (3)	C2c2—C3c2—C4c2	109.6 (3)
C2c1—C3c1—H31c1	109.0 (7)	C2c2—C3c2—H31c2	109.4 (6)
C2c1—C3c1—H32c1	109.0 (6)	C2c2—C3c2—H32c2	109.4 (7)
C4c1—C3c1—H31c1	109.3 (6)	C4c2—C3c2—H31c2	109.6 (8)
C4c1—C3c1—H32c1	109.4 (7)	C4c2—C3c2—H32c2	109.5 (6)
H31c1—C3c1—H32c1	109.1 (8)	H31c2—C3c2—H32c2	109.3 (9)
C3c1—C4c1—C5c1	110.7 (3)	C3c2—C4c2—C5c2	112.2 (3)
C3c1—C4c1—H41c1	109.1 (7)	C3c2—C4c2—H41c2	108.9 (6)
C3c1—C4c1—H42c1	109.2 (6)	C3c2—C4c2—H42c2	108.8 (8)
C5c1—C4c1—H41c1	109.3 (7)	C5c2—C4c2—H41c2	108.9 (7)
C5c1—C4c1—H42c1	109.3 (8)	C5c2—C4c2—H42c2	108.9 (6)
H41c1—C4c1—H42c1	109.2 (9)	H41c2—C4c2—H42c2	109.0 (8)
C4c1—C5c1—C6c1	110.9 (3)	C4c2—C5c2—C6c2	110.1 (3)
C4c1—C5c1—H51c1	109.3 (7)	C4c2—C5c2—H51c2	109.3 (7)
C4c1—C5c1—H52c1	109.1 (8)	C4c2—C5c2—H52c2	109.3 (6)
C6c1—C5c1—H51c1	109.1 (7)	C6c2—C5c2—H51c2	109.5 (7)
C6c1—C5c1—H52c1	109.2 (6)	C6c2—C5c2—H52c2	109.3 (8)
H51c1—C5c1—H52c1	109.2 (8)	H51c2—C5c2—H52c2	109.4 (9)
C5c1—C6c1—C7c1	111.0 (3)	C5c2—C6c2—C7c2	111.5 (3)
C5c1—C6c1—H61c1	109.3 (7)	C5c2—C6c2—H61c2	109.0 (7)
C5c1—C6c1—H62c1	109.1 (6)	C5c2—C6c2—H62c2	109.2 (8)
C7c1—C6c1—H61c1	109.3 (6)	C7c2—C6c2—H61c2	108.9 (7)
C7c1—C6c1—H62c1	109.0 (7)	C7c2—C6c2—H62c2	109.1 (6)
H61c1—C6c1—H62c1	109.2 (8)	H61c2—C6c2—H62c2	109.1 (9)
C6c1—C7c1—C8c1	110.7 (3)	C6c2—C7c2—C8c2	110.7 (3)
C6c1—C7c1—H71c1	109.1 (6)	C6c2—C7c2—H71c2	109.4 (7)
C6c1—C7c1—H72c1	109.3 (7)	C6c2—C7c2—H72c2	109.2 (6)
C8c1—C7c1—H71c1	109.1 (7)	C8c2—C7c2—H71c2	109.2 (6)
C8c1—C7c1—H72c1	109.3 (6)	C8c2—C7c2—H72c2	109.1 (8)
H71c1—C7c1—H72c1	109.2 (8)	H71c2—C7c2—H72c2	109.3 (9)
C7c1—C8c1—C9c1	110.9 (3)	C7c2—C8c2—C9c2	111.1 (3)
C7c1—C8c1—H81c1	109.3 (7)	C7c2—C8c2—H81c2	109.1 (6)
C7c1—C8c1—H82c1	109.2 (6)	C7c2—C8c2—H82c2	109.2 (8)
C9c1—C8c1—H81c1	109.1 (6)	C9c2—C8c2—H81c2	109.2 (7)
C9c1—C8c1—H82c1	109.1 (7)	C9c2—C8c2—H82c2	109.1 (6)
H81c1—C8c1—H82c1	109.2 (8)	H81c2—C8c2—H82c2	109.1 (9)
C8c1—C9c1—C10c1	110.6 (3)	C8c2—C9c2—C10c2	110.7 (3)
C8c1—C9c1—H91c1	109.3 (6)	C8c2—C9c2—H91c2	109.1 (7)
C8c1—C9c1—H92c1	109.2 (7)	C8c2—C9c2—H92c2	109.3 (6)
C10c1—C9c1—H91c1	109.3 (7)	C10c2—C9c2—H91c2	109.2 (7)
C10c1—C9c1—H92c1	109.2 (6)	C10c2—C9c2—H92c2	109.3 (8)
H91c1—C9c1—H92c1	109.3 (8)	H91c2—C9c2—H92c2	109.2 (9)
C9c1—C10c1—C11c1	111.0 (3)	C9c2—C10c2—C11c2	111.2 (3)
C9c1—C10c1—H101c1	109.0 (7)	C9c2—C10c2—H101c2	109.2 (7)
C9c1—C10c1—H102c1	109.2 (6)	C9c2—C10c2—H102c2	108.9 (8)
C11c1—C10c1—H101c1	109.2 (6)	C11c2—C10c2—H101c2	109.2 (7)
C11c1—C10c1—H102c1	109.3 (7)	C11c2—C10c2—H102c2	109.1 (6)
H101c1—C10c1—H102c1	109.2 (8)	H101c2—C10c2—H102c2	109.1 (9)
C10c1—C11c1—C12c1	110.9 (3)	C10c2—C11c2—C12c2	111.0 (3)
C10c1—C11c1—H111c1	109.2 (6)	C10c2—C11c2—H111c2	109.1 (7)
C10c1—C11c1—H112c1	109.0 (7)	C10c2—C11c2—H112c2	109.2 (6)
C12c1—C11c1—H111c1	109.4 (7)	C12c2—C11c2—H111c2	109.2 (7)
C12c1—C11c1—H112c1	109.2 (6)	C12c2—C11c2—H112c2	109.3 (8)
H111c1—C11c1—H112c1	109.2 (8)	H111c2—C11c2—H112c2	109.2 (9)
C11c1—C12c1—C13c1	111.0 (3)	C11c2—C12c2—C13c2	111.0 (3)
C11c1—C12c1—H121c1	109.1 (7)	C11c2—C12c2—H121c2	109.3 (7)
C11c1—C12c1—H122c1	109.2 (6)	C11c2—C12c2—H122c2	109.1 (8)
C13c1—C12c1—H121c1	109.2 (6)	C13c2—C12c2—H121c2	109.1 (7)
C13c1—C12c1—H122c1	109.1 (7)	C13c2—C12c2—H122c2	109.1 (6)
H121c1—C12c1—H122c1	109.2 (8)	H121c2—C12c2—H122c2	109.2 (9)
C12c1—C13c1—C14c1	111.3 (3)	C12c2—C13c2—C14c2	111.5 (3)
C12c1—C13c1—H131c1	109.1 (6)	C12c2—C13c2—H131c2	109.1 (7)
C12c1—C13c1—H132c1	109.1 (7)	C12c2—C13c2—H132c2	109.1 (6)
C14c1—C13c1—H131c1	109.0 (7)	C14c2—C13c2—H131c2	109.0 (7)
C14c1—C13c1—H132c1	109.1 (6)	C14c2—C13c2—H132c2	109.0 (8)
H131c1—C13c1—H132c1	109.1 (8)	H131c2—C13c2—H132c2	109.1 (9)
C13c1—C14c1—C15c1	110.6 (3)	C13c2—C14c2—C15c2	110.5 (3)
C13c1—C14c1—H141c1	109.4 (7)	C13c2—C14c2—H141c2	109.5 (7)
C13c1—C14c1—H142c1	109.4 (6)	C13c2—C14c2—H142c2	109.5 (8)
C15c1—C14c1—H141c1	109.1 (6)	C15c2—C14c2—H141c2	109.1 (7)
C15c1—C14c1—H142c1	109.0 (7)	C15c2—C14c2—H142c2	109.1 (6)
H141c1—C14c1—H142c1	109.3 (8)	H141c2—C14c2—H142c2	109.2 (9)
C14c1—C15c1—C16c1	110.8 (3)	C14c2—C15c2—C16c2	110.9 (3)
C14c1—C15c1—H151c1	109.5 (6)	C14c2—C15c2—H151c2	109.4 (7)
C14c1—C15c1—H152c1	109.5 (7)	C14c2—C15c2—H152c2	109.4 (6)
C16c1—C15c1—H151c1	108.9 (7)	C16c2—C15c2—H151c2	108.9 (7)
C16c1—C15c1—H152c1	108.9 (6)	C16c2—C15c2—H152c2	108.8 (8)
H151c1—C15c1—H152c1	109.2 (8)	H151c2—C15c2—H152c2	109.3 (9)
C15c1—C16c1—H161c1	109.6 (6)	C15c2—C16c2—H161c2	109.7 (8)
C15c1—C16c1—H162c1	109.6 (7)	C15c2—C16c2—H162c2	109.7 (7)
C15c1—C16c1—H163c1	109.4 (6)	C15c2—C16c2—H163c2	109.4 (7)
H161c1—C16c1—H162c1	109.6 (8)	H161c2—C16c2—H162c2	109.5 (9)
H161c1—C16c1—H163c1	109.3 (9)	H161c2—C16c2—H163c2	109.3 (8)
H162c1—C16c1—H163c1	109.3 (7)	H162c2—C16c2—H163c2	109.3 (8)

(PSP-BPR2-1_2-SC1638-_publ) 1,3-dipalmitoyl-2-stearoylglycerol top

Crystal data top

C₅₃H₁₀₂O₆	Z = 8
M_r = 835.39	D_x = 1.037 Mg m⁻³
Monoclinic, I2	Melting point: 341 K
a = 22.2531 (3) Å	Synchrotron radiation, λ = 0.79948 Å
b = 5.63390 (14) Å	T = 250 K
c = 85.263 (4) Å	Particle morphology: solid fat
β = 90.797 (3)°	white
V = 10688.6 (6) Å³	cylinder, 4 × 1.5 mm

Data collection top

BM01b ESRF Grenoble diffractometer	Data collection mode: transmission
Radiation source: synchrotron, BM01b ESRF Grenoble	Scan method: continuous
Specimen mounting: capillary	2θ_min = 0.139°, 2θ_max = 35.484°, 2θ_step = 0.005°

Refinement top

Least-squares matrix: full	Profile 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
R_p = 0.059	1005 parameters
R_wp = 0.070	1059 restraints
R_exp = 0.022	H-atom parameters constrained
R(F²) = 0.09480	(Δ/σ)_max = 3.59
χ² = 11.223	Background 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

C₅₃H₁₀₂O₆	β = 90.797 (3)°
M_r = 835.39	V = 10688.6 (6) Å³
Monoclinic, I2	Z = 8
a = 22.2531 (3) Å	Synchrotron radiation, λ = 0.79948 Å
b = 5.63390 (14) Å	T = 250 K
c = 85.263 (4) Å	cylinder, 4 × 1.5 mm

Data collection top

BM01b ESRF Grenoble diffractometer	Scan method: continuous
Specimen mounting: capillary	2θ_min = 0.139°, 2θ_max = 35.484°, 2θ_step = 0.005°
Data collection mode: transmission

Refinement top

R_p = 0.059	7070 data points
R_wp = 0.070	1005 parameters
R_exp = 0.022	1059 restraints
R(F²) = 0.09480	H-atom parameters constrained
χ² = 11.223	(Δ/σ)_max = 3.59

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
O1a1	0.4335 (2)	1.115 (9)	0.72621 (4)	0.0253*
C1a1	0.4142 (2)	1.1284 (5)	0.71140 (4)	0.0253*
C2a1	0.4305 (2)	0.9095 (6)	0.70235 (4)	0.0253*
O2a1	0.3846 (4)	1.2892 (8)	0.70623 (8)	0.0253*
C3a1	0.4119 (2)	0.9378 (6)	0.68520 (4)	0.0253*
C4a1	0.4264 (2)	0.7143 (6)	0.67599 (4)	0.0253*
C5a1	0.4070 (2)	0.7404 (6)	0.65888 (4)	0.0253*
C6a1	0.4218 (2)	0.5145 (6)	0.64993 (4)	0.0253*
C7a1	0.4039 (2)	0.5381 (6)	0.63274 (4)	0.0253*
C8a1	0.4190 (2)	0.3097 (5)	0.62417 (4)	0.0253*
C9a1	0.4012 (2)	0.3314 (6)	0.60698 (4)	0.0253*
C10a1	0.4157 (2)	0.1029 (6)	0.59834 (4)	0.0253*
C11a1	0.3971 (2)	0.1265 (6)	0.58122 (4)	0.0253*
C12a1	0.4122 (2)	−0.0993 (6)	0.57238 (4)	0.0253*
C13a1	0.3944 (2)	−0.0708 (6)	0.55521 (4)	0.0253*
C14a1	0.4075 (2)	−0.2981 (6)	0.54630 (4)	0.0253*
C15a1	0.3898 (2)	−0.2697 (6)	0.52912 (4)	0.0253*
C16a1	0.4029 (2)	−0.4980 (6)	0.52027 (6)	0.0253*
C11	0.3969 (2)	1.2346 (5)	0.73808 (4)	0.0253*
C21	0.37220 (14)	1.0529 (6)	0.74916 (4)	0.0253*
O1b1	0.32495 (19)	1.1602 (6)	0.75881 (7)	0.0253*
C1b1	0.28040 (16)	1.0188 (5)	0.76334 (6)	0.0253*
C2b1	0.23408 (17)	1.1555 (6)	0.77222 (4)	0.0253*
O2b1	0.2779 (4)	0.8088 (6)	0.76088 (16)	0.0253*
C3b1	0.2530 (2)	1.1766 (6)	0.78936 (4)	0.0253*
C4b1	0.2380 (2)	0.9502 (6)	0.79819 (4)	0.0253*
C5b1	0.2550 (2)	0.9786 (6)	0.81542 (4)	0.0253*
C6b1	0.2412 (2)	0.7523 (6)	0.82438 (4)	0.0253*
C7b1	0.2585 (2)	0.7781 (6)	0.84162 (4)	0.0253*
C8b1	0.2457 (2)	0.5473 (6)	0.85022 (4)	0.0253*
C9b1	0.2623 (2)	0.5685 (6)	0.86752 (4)	0.0253*
C10b1	0.2473 (2)	0.3381 (6)	0.87586 (4)	0.0253*
C11b1	0.2630 (2)	0.3596 (6)	0.89320 (4)	0.0253*
C12b1	0.2492 (2)	0.1289 (6)	0.90169 (4)	0.0253*
C13b1	0.2662 (2)	0.1527 (6)	0.91896 (4)	0.0253*
C14b1	0.2514 (2)	−0.0723 (6)	0.92798 (4)	0.0253*
C15b1	0.2676 (2)	−0.0368 (6)	0.94521 (4)	0.0253*
C16b1	0.2544 (2)	−0.2586 (6)	0.95475 (4)	0.0253*
C17b1	0.2718 (2)	−0.2177 (6)	0.97187 (4)	0.0253*
C18b1	0.2598 (2)	−0.4389 (6)	0.98158 (5)	0.0253*
C31	0.42340 (17)	0.9383 (6)	0.75795 (5)	0.0253*
O1c1	0.4016 (2)	0.7441 (7)	0.76792 (4)	0.0253*
C1c1	0.42777 (18)	0.7257 (7)	0.78198 (4)	0.0253*
C2c1	0.39808 (19)	0.5400 (6)	0.79184 (4)	0.0253*
O2c1	0.4697 (3)	0.8441 (10)	0.78623 (9)	0.0253*
C3c1	0.42876 (19)	0.5261 (6)	0.80787 (4)	0.0253*
C4c1	0.39958 (19)	0.3348 (6)	0.81779 (4)	0.0253*
C5c1	0.43046 (19)	0.3194 (6)	0.83380 (4)	0.0253*
C6c1	0.40278 (19)	0.1210 (6)	0.84342 (4)	0.0253*
C7c1	0.43388 (19)	0.1020 (6)	0.85936 (4)	0.0253*
C8c1	0.40401 (19)	−0.0899 (6)	0.86905 (4)	0.0253*
C9c1	0.43488 (19)	−0.1071 (6)	0.88500 (4)	0.0253*
C10c1	0.40565 (19)	−0.3009 (6)	0.89467 (4)	0.0253*
C11c1	0.43775 (19)	−0.3241 (6)	0.91045 (4)	0.0253*
C12c1	0.40868 (19)	−0.5172 (6)	0.92026 (4)	0.0253*
C13c1	0.43992 (19)	−0.5332 (6)	0.93621 (4)	0.0253*
C14c1	0.40849 (19)	−0.7121 (6)	0.94667 (4)	0.0253*
C15c1	0.4390 (2)	−0.7216 (6)	0.96277 (4)	0.0253*
C16c1	0.4130 (2)	−0.9209 (6)	0.97264 (5)	0.0253*
H161a1	0.4467 (3)	−0.5365 (13)	0.52120 (17)	0.0507*
H162a1	0.3790 (5)	−0.6306 (11)	0.52484 (14)	0.0507*
H163a1	0.3915 (5)	−0.4771 (12)	0.50896 (8)	0.0507*
H151a1	0.4134 (5)	−0.1366 (11)	0.52445 (13)	0.0507*
H152a1	0.3459 (3)	−0.2325 (13)	0.52826 (16)	0.0507*
H141a1	0.3841 (5)	−0.4313 (11)	0.55096 (13)	0.0507*
H142a1	0.4515 (3)	−0.3344 (13)	0.54716 (16)	0.0507*
H131a1	0.4181 (5)	0.0621 (11)	0.55057 (13)	0.0507*
H132a1	0.3506 (3)	−0.0333 (13)	0.55436 (16)	0.0507*
H121a1	0.3897 (5)	−0.2354 (11)	0.57700 (13)	0.0507*
H122a1	0.4563 (3)	−0.1304 (13)	0.57327 (16)	0.0507*
H111a1	0.4189 (5)	0.2631 (11)	0.57646 (13)	0.0507*
H112a1	0.3528 (3)	0.1556 (13)	0.58048 (16)	0.0507*
H101a1	0.3932 (5)	−0.0319 (11)	0.60314 (13)	0.0507*
H102a1	0.4598 (3)	0.0713 (13)	0.59910 (16)	0.0507*
H91a1	0.4240 (5)	0.4653 (11)	0.60220 (13)	0.0507*
H92a1	0.3571 (3)	0.3641 (13)	0.60613 (16)	0.0507*
H81a1	0.3965 (4)	0.1753 (10)	0.62898 (11)	0.0507*
H82a1	0.4632 (3)	0.2787 (12)	0.62508 (12)	0.0507*
H71a1	0.4267 (5)	0.6719 (11)	0.62795 (13)	0.0507*
H72a1	0.3598 (3)	0.5699 (13)	0.63179 (16)	0.0507*
H61a1	0.3993 (5)	0.3785 (11)	0.65456 (13)	0.0507*
H62a1	0.4659 (3)	0.4823 (13)	0.65075 (16)	0.0507*
H51a1	0.4287 (5)	0.8772 (11)	0.65411 (13)	0.0507*
H52a1	0.3627 (3)	0.7701 (13)	0.65823 (16)	0.0507*
H41a1	0.4048 (5)	0.5766 (11)	0.68069 (13)	0.0507*
H42a1	0.4707 (3)	0.6846 (13)	0.67657 (16)	0.0507*
H31a1	0.3677 (3)	0.9693 (13)	0.68450 (16)	0.0507*
H32a1	0.4341 (5)	1.0744 (11)	0.68058 (13)	0.0507*
H21a1	0.4749 (3)	0.8837 (13)	0.70311 (16)	0.0507*
H22a1	0.4094 (5)	0.7694 (11)	0.70691 (13)	0.0507*
H111	0.4225 (5)	1.3502 (11)	0.74405 (13)	0.0507*
H121	0.3632 (4)	1.3220 (12)	0.73278 (13)	0.0507*
H181b1	0.2160 (3)	−0.4793 (13)	0.98098 (17)	0.0507*
H182b1	0.2838 (5)	−0.5749 (11)	0.97746 (15)	0.0507*
H183b1	0.2715 (5)	−0.4087 (12)	0.99276 (8)	0.0507*
H171b1	0.2476 (5)	−0.0830 (11)	0.97608 (14)	0.0507*
H172b1	0.3155 (3)	−0.1770 (13)	0.97266 (16)	0.0507*
H161b1	0.2779 (5)	−0.3952 (11)	0.95053 (14)	0.0507*
H162b1	0.2104 (3)	−0.2950 (13)	0.95396 (16)	0.0507*
H151b1	0.2437 (5)	0.0986 (11)	0.94943 (14)	0.0507*
H152b1	0.3114 (3)	0.0014 (13)	0.94618 (15)	0.0507*
H141b1	0.2075 (3)	−0.1073 (13)	0.92691 (16)	0.0507*
H142b1	0.2750 (5)	−0.2076 (11)	0.92367 (14)	0.0507*
H131b1	0.3103 (3)	0.1841 (13)	0.91991 (16)	0.0507*
H132b1	0.2436 (5)	0.2891 (11)	0.92354 (13)	0.0507*
H121b1	0.2053 (3)	0.0940 (13)	0.90066 (16)	0.0507*
H122b1	0.2729 (5)	−0.0032 (11)	0.89695 (13)	0.0507*
H111b1	0.3067 (3)	0.3970 (13)	0.89441 (16)	0.0507*
H112b1	0.2387 (5)	0.4909 (11)	0.89784 (13)	0.0507*
H101b1	0.2034 (3)	0.3041 (13)	0.87457 (16)	0.0507*
H102b1	0.2710 (5)	0.2060 (11)	0.87117 (13)	0.0507*
H91b1	0.2391 (5)	0.7015 (11)	0.87229 (13)	0.0507*
H92b1	0.3063 (3)	0.6010 (13)	0.86866 (16)	0.0507*
H81b1	0.2698 (5)	0.4163 (11)	0.84552 (13)	0.0507*
H82b1	0.2020 (3)	0.5087 (13)	0.84919 (16)	0.0507*
H71b1	0.2347 (5)	0.9097 (11)	0.84637 (13)	0.0507*
H72b1	0.3023 (3)	0.8156 (13)	0.84256 (16)	0.0507*
H61b1	0.2642 (5)	0.6177 (11)	0.81973 (13)	0.0507*
H62b1	0.1971 (3)	0.7187 (13)	0.82347 (16)	0.0507*
H51b1	0.2316 (5)	1.1127 (11)	0.81998 (13)	0.0507*
H52b1	0.2989 (3)	1.0141 (13)	0.81638 (16)	0.0507*
H41b1	0.1939 (3)	0.9176 (13)	0.79719 (16)	0.0507*
H42b1	0.2609 (5)	0.8145 (11)	0.79365 (13)	0.0507*
H31b1	0.2973 (3)	1.2045 (13)	0.79003 (16)	0.0507*
H32b1	0.2316 (5)	1.3137 (11)	0.79421 (13)	0.0507*
H21b1	0.1945 (3)	1.0714 (12)	0.77144 (16)	0.0507*
H22b1	0.2300 (6)	1.3180 (10)	0.76759 (13)	0.0507*
H211	0.3527 (5)	0.9261 (11)	0.74262 (12)	0.0507*
H161c1	0.3700 (3)	−0.8856 (13)	0.97493 (17)	0.0507*
H162c1	0.4158 (7)	−1.0747 (10)	0.96684 (13)	0.0507*
H163c1	0.4362 (5)	−0.9334 (13)	0.98275 (10)	0.0507*
H151c1	0.4330 (6)	−0.5672 (10)	0.96830 (12)	0.0507*
H152c1	0.4831 (3)	−0.7502 (13)	0.96151 (16)	0.0507*
H141c1	0.4101 (6)	−0.8724 (10)	0.94165 (13)	0.0507*
H142c1	0.3656 (3)	−0.6638 (13)	0.94793 (16)	0.0507*
H131c1	0.4394 (6)	−0.3738 (10)	0.94135 (13)	0.0507*
H132c1	0.4825 (3)	−0.5838 (13)	0.93472 (15)	0.0507*
H121c1	0.4122 (6)	−0.6729 (10)	0.91471 (12)	0.0507*
H122c1	0.3653 (3)	−0.4786 (13)	0.92170 (16)	0.0507*
H111c1	0.4355 (6)	−0.1691 (10)	0.91611 (12)	0.0507*
H112c1	0.4808 (3)	−0.3660 (13)	0.90871 (16)	0.0507*
H101c1	0.4078 (6)	−0.4551 (10)	0.88891 (11)	0.0507*
H102c1	0.3626 (3)	−0.2584 (13)	0.8965 (3)	0.0507*
H91c1	0.4311 (6)	0.0483 (10)	0.89055 (12)	0.0507*
H92c1	0.4783 (3)	−0.1453 (13)	0.88359 (16)	0.0507*
H81c1	0.4071 (6)	−0.2456 (10)	0.86351 (12)	0.0507*
H82c1	0.3608 (3)	−0.0489 (13)	0.87051 (16)	0.0507*
H71c1	0.4311 (6)	0.2571 (10)	0.86499 (12)	0.0507*
H72c1	0.4771 (3)	0.0597 (13)	0.85789 (16)	0.0507*
H61c1	0.4073 (6)	−0.0331 (10)	0.83776 (12)	0.0507*
H62c1	0.3592 (3)	0.1555 (13)	0.84495 (16)	0.0507*
H51c1	0.4254 (6)	0.4737 (10)	0.83943 (12)	0.0507*
H52c1	0.4742 (3)	0.2865 (13)	0.83241 (16)	0.0507*
H41c1	0.4028 (6)	0.1785 (10)	0.81232 (12)	0.0507*
H42c1	0.3562 (3)	0.3747 (13)	0.81924 (16)	0.0507*
H31c1	0.4721 (3)	0.4863 (13)	0.80649 (16)	0.0507*
H32c1	0.4253 (6)	0.6826 (10)	0.81330 (12)	0.0507*
H21c1	0.3547 (3)	0.5812 (13)	0.79313 (16)	0.0507*
H22c1	0.4013 (6)	0.3830 (10)	0.78646 (12)	0.0507*
H311	0.4438 (5)	1.0602 (11)	0.76469 (12)	0.0507*
H321	0.4528 (4)	0.8739 (12)	0.75028 (11)	0.0507*
O1a2	0.4386 (2)	0.6260 (8)	0.27295 (4)	0.0253*
C1a2	0.4187 (2)	0.6360 (5)	0.28756 (4)	0.0253*
C2a2	0.4361 (2)	0.4182 (6)	0.29668 (4)	0.0253*
O2a2	0.3908 (4)	0.7995 (8)	0.29276 (8)	0.0253*
C3a2	0.4105 (2)	0.4313 (6)	0.31312 (4)	0.0253*
C4a2	0.4353 (2)	0.2307 (6)	0.32326 (4)	0.0253*
C5a2	0.4107 (2)	0.2451 (6)	0.33981 (4)	0.0253*
C6a2	0.4341 (2)	0.0377 (6)	0.34959 (4)	0.0253*
C7a2	0.4124 (2)	0.0549 (6)	0.36638 (4)	0.0253*
C8a2	0.4345 (2)	−0.1579 (6)	0.37575 (4)	0.0253*
C9a2	0.4136 (2)	−0.1402 (6)	0.39258 (4)	0.0253*
C10a2	0.4364 (2)	−0.3516 (6)	0.40204 (4)	0.0253*
C11a2	0.4139 (2)	−0.3360 (6)	0.41877 (4)	0.0253*
C12a2	0.4368 (2)	−0.5455 (6)	0.42836 (4)	0.0253*
C13a2	0.4147 (2)	−0.5266 (6)	0.44511 (4)	0.0253*
C14a2	0.4375 (2)	−0.7355 (6)	0.45478 (4)	0.0253*
C15a2	0.4161 (2)	−0.7150 (6)	0.47158 (4)	0.0253*
C16a2	0.4381 (2)	−0.9268 (6)	0.48111 (5)	0.0253*
C12	0.40401 (19)	0.7599 (6)	0.26109 (4)	0.0253*
C22	0.37153 (15)	0.5900 (5)	0.25038 (4)	0.0253*
O1b2	0.3274 (2)	0.7201 (6)	0.24064 (7)	0.0253*
C1b2	0.28335 (17)	0.5935 (5)	0.23401 (6)	0.0253*
C2b2	0.23649 (17)	0.7521 (6)	0.22682 (4)	0.0253*
O2b2	0.2815 (5)	0.3805 (6)	0.23359 (18)	0.0253*
C3b2	0.2449 (2)	0.7637 (5)	0.20918 (4)	0.0253*
C4b2	0.2360 (2)	0.5200 (5)	0.20184 (4)	0.0253*
C5b2	0.2454 (2)	0.5369 (5)	0.18424 (4)	0.0253*
C6b2	0.2366 (2)	0.2967 (5)	0.17640 (4)	0.0253*
C7b2	0.2465 (2)	0.3192 (5)	0.15884 (4)	0.0253*
C8b2	0.2378 (2)	0.0803 (5)	0.15079 (4)	0.0253*
C9b2	0.2471 (2)	0.1052 (5)	0.13323 (4)	0.0253*
C10b2	0.2382 (2)	−0.1332 (5)	0.12521 (4)	0.0253*
C11b2	0.2470 (2)	−0.1075 (5)	0.10764 (4)	0.0253*
C12b2	0.2382 (2)	−0.3465 (5)	0.09965 (4)	0.0253*
C13b2	0.2475 (2)	−0.3222 (5)	0.08209 (4)	0.0253*
C14b2	0.2382 (2)	−0.5593 (5)	0.07391 (4)	0.0253*
C15b2	0.2474 (2)	−0.5296 (5)	0.05638 (4)	0.0253*
C16b2	0.2386 (2)	−0.7657 (6)	0.04801 (4)	0.0253*
C17b2	0.2479 (2)	−0.7369 (6)	0.03047 (4)	0.0253*
C18b2	0.2395 (2)	−0.9741 (6)	0.02217 (6)	0.0253*
C32	0.41709 (16)	0.4413 (6)	0.24205 (5)	0.0253*
O1c2	0.38756 (18)	0.2693 (8)	0.23151 (5)	0.0253*
C1c2	0.42159 (13)	0.1778 (9)	0.22033 (4)	0.0253*
C2c2	0.38455 (16)	0.1008 (7)	0.20638 (4)	0.0253*
O2c2	0.47540 (17)	0.1691 (13)	0.22107 (10)	0.0253*
C3c2	0.42349 (17)	−0.0329 (7)	0.19482 (4)	0.0253*
C4c2	0.38731 (17)	−0.0974 (7)	0.18017 (4)	0.0253*
C5c2	0.42642 (17)	−0.2339 (7)	0.16879 (4)	0.0253*
C6c2	0.38980 (17)	−0.3087 (7)	0.15442 (4)	0.0253*
C7c2	0.42874 (17)	−0.4477 (7)	0.14314 (4)	0.0253*
C8c2	0.39252 (17)	−0.5121 (6)	0.12851 (4)	0.0253*
C9c2	0.43107 (17)	−0.6505 (6)	0.11714 (4)	0.0253*
C10c2	0.39417 (17)	−0.7135 (6)	0.10260 (4)	0.0253*
C11c2	0.43197 (17)	−0.8550 (6)	0.09119 (4)	0.0253*
C12c2	0.39497 (17)	−0.9180 (7)	0.07664 (4)	0.0253*
C13c2	0.43269 (17)	−1.0581 (7)	0.06513 (4)	0.0253*
C14c2	0.39623 (17)	−1.1139 (7)	0.05035 (4)	0.0253*
C15c2	0.43423 (17)	−1.2519 (7)	0.03878 (4)	0.0253*
C16c2	0.3970 (2)	−1.3187 (7)	0.02434 (5)	0.0253*
H161a2	0.4226 (6)	−1.0770 (10)	0.47627 (14)	0.0507*
H162a2	0.4830 (3)	−0.9292 (13)	0.48124 (18)	0.0507*
H163a2	0.4233 (5)	−0.9134 (12)	0.49210 (9)	0.0507*
H151a2	0.3712 (3)	−0.7102 (13)	0.47162 (16)	0.0507*
H152a2	0.4323 (6)	−0.5656 (10)	0.47637 (13)	0.0507*
H141a2	0.4824 (3)	−0.7364 (13)	0.45476 (16)	0.0507*
H142a2	0.4221 (6)	−0.8865 (10)	0.45008 (13)	0.0507*
H131a2	0.3698 (3)	−0.5272 (13)	0.44503 (16)	0.0507*
H132a2	0.4296 (6)	−0.3754 (10)	0.44992 (13)	0.0507*
H121a2	0.4817 (3)	−0.5453 (13)	0.42840 (16)	0.0507*
H122a2	0.4217 (6)	−0.6962 (10)	0.42353 (13)	0.0507*
H111a2	0.3690 (3)	−0.3374 (13)	0.41862 (16)	0.0507*
H112a2	0.4285 (6)	−0.1852 (10)	0.42368 (13)	0.0507*
H101a2	0.4813 (3)	−0.3512 (13)	0.40215 (16)	0.0507*
H102a2	0.4215 (6)	−0.5022 (10)	0.39715 (13)	0.0507*
H91a2	0.3687 (3)	−0.1383 (13)	0.39263 (16)	0.0507*
H92a2	0.4292 (6)	0.0101 (10)	0.39737 (13)	0.0507*
H81a2	0.4794 (3)	−0.1628 (13)	0.37565 (16)	0.0507*
H82a2	0.4181 (5)	−0.3061 (10)	0.37090 (13)	0.0507*
H71a2	0.3675 (3)	0.0575 (13)	0.36640 (16)	0.0507*
H72a2	0.4282 (6)	0.2035 (10)	0.37131 (13)	0.0507*
H61a2	0.4791 (3)	0.0396 (13)	0.34965 (16)	0.0507*
H62a2	0.4196 (6)	−0.1147 (10)	0.34491 (13)	0.0507*
H51a2	0.3658 (3)	0.2394 (13)	0.33933 (16)	0.0507*
H52a2	0.4237 (6)	0.3979 (10)	0.34479 (13)	0.0507*
H41a2	0.4802 (3)	0.2416 (13)	0.32374 (16)	0.0507*
H42a2	0.4234 (6)	0.0755 (10)	0.31848 (13)	0.0507*
H31a2	0.4216 (6)	0.5868 (10)	0.31798 (13)	0.0507*
H32a2	0.3658 (3)	0.4180 (13)	0.31242 (16)	0.0507*
H21a2	0.4199 (6)	0.2744 (10)	0.29119 (13)	0.0507*
H22a2	0.4809 (3)	0.4079 (13)	0.29735 (16)	0.0507*
H112	0.3744 (4)	0.8646 (11)	0.26644 (13)	0.0507*
H122	0.4320 (4)	0.8603 (12)	0.25484 (12)	0.0507*
H181b2	0.2693 (4)	−1.0916 (11)	0.02634 (15)	0.0507*
H182b2	0.1979 (4)	−1.0345 (12)	0.02399 (17)	0.0507*
H183b2	0.2455 (5)	−0.9528 (13)	0.01066 (8)	0.0507*
H171b2	0.2894 (4)	−0.6767 (12)	0.02858 (15)	0.0507*
H172b2	0.2179 (4)	−0.6204 (11)	0.02618 (14)	0.0507*
H161b2	0.1968 (3)	−0.8243 (12)	0.04986 (15)	0.0507*
H162b2	0.2681 (4)	−0.8836 (11)	0.05227 (14)	0.0507*
H151b2	0.2891 (3)	−0.4708 (12)	0.05452 (15)	0.0507*
H152b2	0.2178 (4)	−0.4115 (11)	0.05215 (14)	0.0507*
H141b2	0.2676 (4)	−0.6775 (11)	0.07820 (14)	0.0507*
H142b2	0.1963 (3)	−0.6162 (12)	0.07578 (15)	0.0507*
H131b2	0.2181 (4)	−0.2044 (11)	0.07771 (14)	0.0507*
H132b2	0.2894 (3)	−0.2657 (12)	0.08019 (15)	0.0507*
H121b2	0.2677 (4)	−0.4632 (11)	0.10406 (14)	0.0507*
H122b2	0.1964 (3)	−0.4041 (12)	0.10156 (15)	0.0507*
H111b2	0.2172 (4)	0.0089 (11)	0.10330 (14)	0.0507*
H112b2	0.2886 (3)	−0.0485 (12)	0.10566 (15)	0.0507*
H101b2	0.2681 (4)	−0.2491 (11)	0.12952 (14)	0.0507*
H102b2	0.1966 (3)	−0.1920 (12)	0.12722 (15)	0.0507*
H91b2	0.2888 (3)	0.1628 (12)	0.13129 (15)	0.0507*
H92b2	0.2175 (4)	0.2218 (11)	0.12882 (14)	0.0507*
H81b2	0.1962 (3)	0.0214 (12)	0.15271 (15)	0.0507*
H82b2	0.2676 (4)	−0.0360 (11)	0.15513 (14)	0.0507*
H71b2	0.2882 (3)	0.3772 (12)	0.15698 (15)	0.0507*
H72b2	0.2171 (4)	0.4362 (11)	0.15434 (13)	0.0507*
H61b2	0.1948 (3)	0.2394 (12)	0.17831 (15)	0.0507*
H62b2	0.2662 (4)	0.1812 (11)	0.18093 (14)	0.0507*
H51b2	0.2871 (4)	0.5943 (12)	0.18226 (15)	0.0507*
H52b2	0.2159 (4)	0.6526 (11)	0.17966 (13)	0.0507*
H41b2	0.2656 (4)	0.4061 (11)	0.20652 (13)	0.0507*
H42b2	0.1942 (4)	0.4632 (12)	0.20392 (15)	0.0507*
H31b2	0.2148 (4)	0.8764 (11)	0.20456 (13)	0.0507*
H32b2	0.2864 (4)	0.8220 (12)	0.20694 (15)	0.0507*
H21b2	0.2403 (6)	0.9149 (10)	0.23139 (13)	0.0507*
H22b2	0.1957 (3)	0.6864 (12)	0.22906 (15)	0.0507*
H212	0.3482 (5)	0.4798 (11)	0.25720 (12)	0.0507*
H161c2	0.3625 (4)	−1.4206 (12)	0.02754 (15)	0.0507*
H162c2	0.3814 (6)	−1.1718 (10)	0.01911 (13)	0.0507*
H163c2	0.4226 (5)	−1.4091 (11)	0.01685 (11)	0.0507*
H151c2	0.4496 (6)	−1.4000 (10)	0.04391 (13)	0.0507*
H152c2	0.4690 (4)	−1.1521 (12)	0.03550 (15)	0.0507*
H141c2	0.3826 (6)	−0.9623 (10)	0.04535 (13)	0.0507*
H142c2	0.3604 (4)	−1.2109 (12)	0.05318 (15)	0.0507*
H131c2	0.4456 (6)	−1.2102 (10)	0.07019 (13)	0.0507*
H132c2	0.4689 (4)	−0.9632 (12)	0.06232 (15)	0.0507*
H121c2	0.3803 (6)	−0.7693 (10)	0.07147 (13)	0.0507*
H122c2	0.3599 (4)	−1.0169 (12)	0.07982 (15)	0.0507*
H111c2	0.4459 (6)	−1.0047 (10)	0.09640 (13)	0.0507*
H112c2	0.4676 (4)	−0.7583 (12)	0.08814 (15)	0.0507*
H101c2	0.3802 (6)	−0.5640 (10)	0.09740 (13)	0.0507*
H102c2	0.3586 (4)	−0.8099 (12)	0.10572 (15)	0.0507*
H91c2	0.4458 (6)	−0.7992 (10)	0.12231 (13)	0.0507*
H92c2	0.4661 (4)	−0.5510 (12)	0.11405 (15)	0.0507*
H81c2	0.3780 (6)	−0.3635 (10)	0.12329 (13)	0.0507*
H82c2	0.3573 (4)	−0.6115 (12)	0.13154 (15)	0.0507*
H71c2	0.4431 (6)	−0.5967 (10)	0.14834 (13)	0.0507*
H72c2	0.4641 (4)	−0.3489 (12)	0.14013 (15)	0.0507*
H61c2	0.3738 (5)	−0.1640 (10)	0.14899 (13)	0.0507*
H62c2	0.3555 (4)	−0.4105 (12)	0.15776 (15)	0.0507*
H51c2	0.4432 (5)	−0.3778 (10)	0.17412 (13)	0.0507*
H52c2	0.4602 (4)	−0.1294 (12)	0.16541 (14)	0.0507*
H41c2	0.3726 (6)	0.0513 (10)	0.17497 (13)	0.0507*
H42c2	0.3521 (4)	−0.1972 (12)	0.18314 (15)	0.0507*
H31c2	0.4581 (4)	0.0695 (12)	0.19181 (15)	0.0507*
H32c2	0.4390 (6)	−0.1813 (10)	0.19987 (13)	0.0507*
H21c2	0.3513 (4)	−0.0050 (11)	0.20996 (14)	0.0507*
H22c2	0.3670 (5)	0.2438 (11)	0.20109 (13)	0.0507*
H312	0.4420 (5)	0.3528 (12)	0.24998 (11)	0.0507*
H322	0.4438 (5)	0.5468 (11)	0.23580 (13)	0.0507*

Geometric parameters (Å, º) top

O1a1—C1a1	1.330 (5)	O1a2—C1a2	1.329 (4)
O1a1—C11	1.47 (2)	O1a2—C12	1.471 (4)
C1a1—O1a1	1.330 (5)	C1a2—O1a2	1.329 (4)
C1a1—C2a1	1.502 (3)	C1a2—C2a2	1.500 (4)
C1a1—O2a1	1.201 (5)	C1a2—O2a2	1.200 (5)
C2a1—C1a1	1.502 (3)	C2a2—C1a2	1.500 (4)
C2a1—C3a1	1.522 (4)	C2a2—C3a2	1.522 (4)
C2a1—H21a1	1.000 (7)	C2a2—H21a2	1.000 (7)
C2a1—H22a1	1.000 (7)	C2a2—H22a2	1.000 (7)
O2a1—C1a1	1.201 (5)	O2a2—C1a2	1.200 (5)
C3a1—C2a1	1.522 (4)	C3a2—C2a2	1.522 (4)
C3a1—C4a1	1.521 (4)	C3a2—C4a2	1.522 (4)
C3a1—H31a1	0.999 (7)	C3a2—H31a2	0.999 (7)
C3a1—H32a1	0.999 (7)	C3a2—H32a2	0.999 (7)
C4a1—C3a1	1.521 (4)	C4a2—C3a2	1.522 (4)
C4a1—C5a1	1.523 (4)	C4a2—C5a2	1.523 (4)
C4a1—H41a1	1.000 (7)	C4a2—H41a2	1.000 (7)
C4a1—H42a1	1.000 (7)	C4a2—H42a2	0.999 (7)
C5a1—C4a1	1.523 (4)	C5a2—C4a2	1.523 (4)
C5a1—C6a1	1.522 (4)	C5a2—C6a2	1.523 (4)
C5a1—H51a1	1.000 (7)	C5a2—H51a2	1.000 (7)
C5a1—H52a1	1.000 (7)	C5a2—H52a2	1.001 (7)
C6a1—C5a1	1.522 (4)	C6a2—C5a2	1.523 (4)
C6a1—C7a1	1.519 (4)	C6a2—C7a2	1.520 (4)
C6a1—H61a1	0.999 (7)	C6a2—H61a2	1.000 (7)
C6a1—H62a1	1.000 (7)	C6a2—H62a2	0.999 (7)
C7a1—C6a1	1.519 (4)	C7a2—C6a2	1.520 (4)
C7a1—C8a1	1.519 (3)	C7a2—C8a2	1.519 (4)
C7a1—H71a1	0.999 (7)	C7a2—H71a2	0.999 (7)
C7a1—H72a1	1.000 (7)	C7a2—H72a2	0.999 (7)
C8a1—C7a1	1.519 (3)	C8a2—C7a2	1.519 (4)
C8a1—C9a1	1.518 (4)	C8a2—C9a2	1.519 (4)
C8a1—H81a1	0.999 (7)	C8a2—H81a2	1.000 (7)
C8a1—H82a1	1.000 (7)	C8a2—H82a2	0.999 (7)
C9a1—C8a1	1.518 (4)	C9a2—C8a2	1.519 (4)
C9a1—C10a1	1.520 (4)	C9a2—C10a2	1.522 (4)
C9a1—H91a1	1.000 (7)	C9a2—H91a2	0.999 (7)
C9a1—H92a1	0.999 (7)	C9a2—H92a2	1.000 (7)
C10a1—C9a1	1.520 (4)	C10a2—C9a2	1.522 (4)
C10a1—C11a1	1.518 (4)	C10a2—C11a2	1.520 (4)
C10a1—H101a1	1.000 (7)	C10a2—H101a2	1.000 (7)
C10a1—H102a1	1.000 (7)	C10a2—H102a2	1.000 (7)
C11a1—C10a1	1.518 (4)	C11a2—C10a2	1.520 (4)
C11a1—C12a1	1.519 (4)	C11a2—C12a2	1.520 (4)
C11a1—H111a1	0.999 (7)	C11a2—H111a2	1.000 (7)
C11a1—H112a1	1.000 (7)	C11a2—H112a2	0.999 (7)
C12a1—C11a1	1.519 (4)	C12a2—C11a2	1.520 (4)
C12a1—C13a1	1.519 (4)	C12a2—C13a2	1.521 (4)
C12a1—H121a1	0.999 (7)	C12a2—H121a2	0.999 (7)
C12a1—H122a1	1.000 (7)	C12a2—H122a2	1.000 (7)
C13a1—C12a1	1.519 (4)	C13a2—C12a2	1.521 (4)
C13a1—C14a1	1.519 (4)	C13a2—C14a2	1.520 (4)
C13a1—H131a1	1.000 (7)	C13a2—H131a2	0.999 (7)
C13a1—H132a1	1.000 (7)	C13a2—H132a2	1.000 (7)
C14a1—C13a1	1.519 (4)	C14a2—C13a2	1.520 (4)
C14a1—C15a1	1.521 (4)	C14a2—C15a2	1.520 (4)
C14a1—H141a1	0.999 (7)	C14a2—H141a2	1.000 (7)
C14a1—H142a1	1.000 (7)	C14a2—H142a2	1.000 (7)
C15a1—C14a1	1.521 (4)	C15a2—C14a2	1.520 (4)
C15a1—C16a1	1.521 (4)	C15a2—C16a2	1.521 (4)
C15a1—H151a1	1.001 (7)	C15a2—H151a2	1.000 (7)
C15a1—H152a1	1.000 (7)	C15a2—H152a2	1.001 (7)
C16a1—C15a1	1.521 (4)	C16a2—C15a2	1.521 (4)
C16a1—H161a1	1.000 (7)	C16a2—H161a2	1.001 (7)
C16a1—H162a1	1.000 (7)	C16a2—H162a2	1.000 (7)
C16a1—H163a1	1.000 (7)	C16a2—H163a2	1.000 (7)
C11—O1a1	1.47 (2)	C12—O1a2	1.471 (4)
C11—C21	1.502 (4)	C12—C22	1.501 (4)
C11—H111	1.000 (7)	C12—H112	1.000 (7)
C11—H121	1.000 (7)	C12—H122	1.000 (7)
C21—C11	1.502 (4)	C22—C12	1.501 (4)
C21—O1b1	1.474 (4)	C22—O1b2	1.473 (4)
C21—C31	1.501 (4)	C22—C32	1.501 (4)
C21—H211	1.001 (7)	C22—H212	1.001 (7)
O1b1—C21	1.474 (4)	O1b2—C22	1.473 (4)
O1b1—C1b1	1.333 (4)	O1b2—C1b2	1.332 (4)
C1b1—O1b1	1.333 (4)	C1b2—O1b2	1.332 (4)
C1b1—C2b1	1.500 (4)	C1b2—C2b2	1.498 (4)
C1b1—O2b1	1.203 (4)	C1b2—O2b2	1.201 (3)
C2b1—C1b1	1.500 (4)	C2b2—C1b2	1.498 (4)
C2b1—C3b1	1.520 (4)	C2b2—C3b2	1.520 (4)
C2b1—H21b1	1.001 (7)	C2b2—H21b2	1.000 (6)
C2b1—H22b1	1.000 (6)	C2b2—H22b2	1.001 (7)
O2b1—C1b1	1.203 (4)	O2b2—C1b2	1.201 (3)
C3b1—C2b1	1.520 (4)	C3b2—C2b2	1.520 (4)
C3b1—C4b1	1.521 (4)	C3b2—C4b2	1.521 (3)
C3b1—H31b1	1.000 (7)	C3b2—H31b2	1.000 (7)
C3b1—H32b1	1.000 (7)	C3b2—H32b2	1.000 (7)
C4b1—C3b1	1.521 (4)	C4b2—C3b2	1.521 (3)
C4b1—C5b1	1.521 (4)	C4b2—C5b2	1.521 (4)
C4b1—H41b1	1.000 (7)	C4b2—H41b2	0.999 (7)
C4b1—H42b1	1.000 (7)	C4b2—H42b2	1.000 (7)
C5b1—C4b1	1.521 (4)	C5b2—C4b2	1.521 (4)
C5b1—C6b1	1.520 (4)	C5b2—C6b2	1.521 (3)
C5b1—H51b1	0.999 (7)	C5b2—H51b2	0.999 (7)
C5b1—H52b1	0.999 (7)	C5b2—H52b2	1.000 (7)
C6b1—C5b1	1.520 (4)	C6b2—C5b2	1.521 (3)
C6b1—C7b1	1.522 (4)	C6b2—C7b2	1.522 (4)
C6b1—H61b1	1.000 (7)	C6b2—H61b2	1.000 (7)
C6b1—H62b1	1.000 (7)	C6b2—H62b2	0.999 (7)
C7b1—C6b1	1.522 (4)	C7b2—C6b2	1.522 (4)
C7b1—C8b1	1.522 (4)	C7b2—C8b2	1.522 (3)
C7b1—H71b1	1.000 (7)	C7b2—H71b2	1.000 (7)
C7b1—H72b1	0.999 (7)	C7b2—H72b2	1.001 (7)
C8b1—C7b1	1.522 (4)	C8b2—C7b2	1.522 (3)
C8b1—C9b1	1.519 (4)	C8b2—C9b2	1.520 (4)
C8b1—H81b1	1.000 (7)	C8b2—H81b2	0.999 (7)
C8b1—H82b1	1.000 (7)	C8b2—H82b2	1.000 (7)
C9b1—C8b1	1.519 (4)	C9b2—C8b2	1.520 (4)
C9b1—C10b1	1.519 (4)	C9b2—C10b2	1.519 (3)
C9b1—H91b1	0.999 (7)	C9b2—H91b2	0.999 (7)
C9b1—H92b1	1.000 (7)	C9b2—H92b2	1.000 (7)
C10b1—C9b1	1.519 (4)	C10b2—C9b2	1.519 (3)
C10b1—C11b1	1.519 (4)	C10b2—C11b2	1.520 (4)
C10b1—H101b1	0.999 (7)	C10b2—H101b2	0.999 (7)
C10b1—H102b1	0.999 (7)	C10b2—H102b2	0.999 (7)
C11b1—C10b1	1.519 (4)	C11b2—C10b2	1.520 (4)
C11b1—C12b1	1.521 (4)	C11b2—C12b2	1.521 (3)
C11b1—H111b1	1.000 (7)	C11b2—H111b2	1.000 (7)
C11b1—H112b1	1.000 (7)	C11b2—H112b2	0.999 (7)
C12b1—C11b1	1.521 (4)	C12b2—C11b2	1.521 (3)
C12b1—C13b1	1.521 (4)	C12b2—C13b2	1.520 (4)
C12b1—H121b1	1.000 (7)	C12b2—H121b2	1.000 (7)
C12b1—H122b1	1.000 (7)	C12b2—H122b2	0.999 (7)
C13b1—C12b1	1.521 (4)	C13b2—C12b2	1.520 (4)
C13b1—C14b1	1.521 (4)	C13b2—C14b2	1.520 (3)
C13b1—H131b1	1.000 (7)	C13b2—H131b2	1.000 (7)
C13b1—H132b1	1.000 (7)	C13b2—H132b2	1.000 (7)
C14b1—C13b1	1.521 (4)	C14b2—C13b2	1.520 (3)
C14b1—C15b1	1.522 (4)	C14b2—C15b2	1.521 (4)
C14b1—H141b1	1.000 (7)	C14b2—H141b2	0.999 (7)
C14b1—H142b1	0.999 (7)	C14b2—H142b2	0.999 (7)
C15b1—C14b1	1.522 (4)	C15b2—C14b2	1.521 (4)
C15b1—C16b1	1.521 (4)	C15b2—C16b2	1.521 (3)
C15b1—H151b1	1.000 (7)	C15b2—H151b2	0.999 (7)
C15b1—H152b1	1.000 (7)	C15b2—H152b2	1.000 (7)
C16b1—C15b1	1.521 (4)	C16b2—C15b2	1.521 (3)
C16b1—C17b1	1.523 (4)	C16b2—C17b2	1.521 (4)
C16b1—H161b1	1.000 (7)	C16b2—H161b2	1.000 (7)
C16b1—H162b1	1.000 (7)	C16b2—H162b2	1.000 (7)
C17b1—C16b1	1.523 (4)	C17b2—C16b2	1.521 (4)
C17b1—C18b1	1.522 (4)	C17b2—C18b2	1.522 (4)
C17b1—H171b1	1.000 (7)	C17b2—H171b2	1.000 (7)
C17b1—H172b1	1.000 (7)	C17b2—H172b2	1.000 (7)
C18b1—C17b1	1.522 (4)	C18b2—C17b2	1.522 (4)
C18b1—H181b1	1.000 (7)	C18b2—H181b2	1.000 (7)
C18b1—H182b1	1.001 (7)	C18b2—H182b2	1.000 (7)
C18b1—H183b1	1.000 (7)	C18b2—H183b2	1.000 (7)
C31—C21	1.501 (4)	C32—C22	1.501 (4)
C31—O1c1	1.471 (4)	C32—O1c2	1.471 (4)
C31—H311	1.001 (7)	C32—H312	1.001 (8)
C31—H321	1.000 (8)	C32—H322	1.000 (8)
O1c1—C31	1.471 (4)	O1c2—C32	1.471 (4)
O1c1—C1c1	1.329 (4)	O1c2—C1c2	1.330 (4)
C1c1—O1c1	1.329 (4)	C1c2—O1c2	1.330 (4)
C1c1—C2c1	1.501 (4)	C1c2—C2c2	1.502 (4)
C1c1—O2c1	1.199 (4)	C1c2—O2c2	1.199 (4)
C2c1—C1c1	1.501 (4)	C2c2—C1c2	1.502 (4)
C2c1—C3c1	1.522 (4)	C2c2—C3c2	1.521 (4)
C2c1—H21c1	1.000 (7)	C2c2—H21c2	1.000 (7)
C2c1—H22c1	0.999 (6)	C2c2—H22c2	1.000 (7)
O2c1—C1c1	1.199 (4)	O2c2—C1c2	1.199 (4)
C3c1—C2c1	1.522 (4)	C3c2—C2c2	1.521 (4)
C3c1—C4c1	1.521 (4)	C3c2—C4c2	1.521 (4)
C3c1—H31c1	0.999 (7)	C3c2—H31c2	0.999 (7)
C3c1—H32c1	0.999 (6)	C3c2—H32c2	1.000 (7)
C4c1—C3c1	1.521 (4)	C4c2—C3c2	1.521 (4)
C4c1—C5c1	1.521 (4)	C4c2—C5c2	1.521 (4)
C4c1—H41c1	1.000 (6)	C4c2—H41c2	1.000 (7)
C4c1—H42c1	1.000 (7)	C4c2—H42c2	1.000 (7)
C5c1—C4c1	1.521 (4)	C5c2—C4c2	1.521 (4)
C5c1—C6c1	1.522 (4)	C5c2—C6c2	1.522 (4)
C5c1—H51c1	1.000 (6)	C5c2—H51c2	0.999 (7)
C5c1—H52c1	1.000 (7)	C5c2—H52c2	1.000 (7)
C6c1—C5c1	1.522 (4)	C6c2—C5c2	1.522 (4)
C6c1—C7c1	1.520 (4)	C6c2—C7c2	1.521 (4)
C6c1—H61c1	1.000 (6)	C6c2—H61c2	1.000 (7)
C6c1—H62c1	1.000 (7)	C6c2—H62c2	1.000 (7)
C7c1—C6c1	1.520 (4)	C7c2—C6c2	1.521 (4)
C7c1—C8c1	1.519 (4)	C7c2—C8c2	1.519 (4)
C7c1—H71c1	0.999 (6)	C7c2—H71c2	1.000 (7)
C7c1—H72c1	1.000 (7)	C7c2—H72c2	0.999 (7)
C8c1—C7c1	1.519 (4)	C8c2—C7c2	1.519 (4)
C8c1—C9c1	1.518 (4)	C8c2—C9c2	1.519 (4)
C8c1—H81c1	0.999 (6)	C8c2—H81c2	0.999 (7)
C8c1—H82c1	0.999 (7)	C8c2—H82c2	0.999 (7)
C9c1—C8c1	1.518 (4)	C9c2—C8c2	1.519 (4)
C9c1—C10c1	1.520 (4)	C9c2—C10c2	1.519 (4)
C9c1—H91c1	1.000 (6)	C9c2—H91c2	1.000 (7)
C9c1—H92c1	0.999 (7)	C9c2—H92c2	0.999 (7)
C10c1—C9c1	1.520 (4)	C10c2—C9c2	1.519 (4)
C10c1—C11c1	1.520 (4)	C10c2—C11c2	1.520 (4)
C10c1—H101c1	1.000 (6)	C10c2—H101c2	1.000 (7)
C10c1—H102c1	1.000 (7)	C10c2—H102c2	0.999 (7)
C11c1—C10c1	1.520 (4)	C11c2—C10c2	1.520 (4)
C11c1—C12c1	1.522 (4)	C11c2—C12c2	1.522 (4)
C11c1—H111c1	1.000 (6)	C11c2—H111c2	1.000 (7)
C11c1—H112c1	1.000 (7)	C11c2—H112c2	1.000 (7)
C12c1—C11c1	1.522 (4)	C12c2—C11c2	1.522 (4)
C12c1—C13c1	1.522 (4)	C12c2—C13c2	1.521 (4)
C12c1—H121c1	1.000 (6)	C12c2—H121c2	1.000 (7)
C12c1—H122c1	1.000 (7)	C12c2—H122c2	1.000 (7)
C13c1—C12c1	1.522 (4)	C13c2—C12c2	1.521 (4)
C13c1—C14c1	1.522 (4)	C13c2—C14c2	1.522 (4)
C13c1—H131c1	0.999 (6)	C13c2—H131c2	1.000 (7)
C13c1—H132c1	0.999 (7)	C13c2—H132c2	1.000 (7)
C14c1—C13c1	1.522 (4)	C14c2—C13c2	1.522 (4)
C14c1—C15c1	1.524 (4)	C14c2—C15c2	1.522 (4)
C14c1—H141c1	1.000 (6)	C14c2—H141c2	1.000 (7)
C14c1—H142c1	1.000 (7)	C14c2—H142c2	0.999 (7)
C15c1—C14c1	1.524 (4)	C15c2—C14c2	1.522 (4)
C15c1—C16c1	1.522 (4)	C15c2—C16c2	1.521 (4)
C15c1—H151c1	1.000 (7)	C15c2—H151c2	1.000 (7)
C15c1—H152c1	1.000 (7)	C15c2—H152c2	1.000 (7)
C16c1—C15c1	1.522 (4)	C16c2—C15c2	1.521 (4)
C16c1—H161c1	1.000 (7)	C16c2—H161c2	1.000 (7)
C16c1—H162c1	1.000 (7)	C16c2—H162c2	1.000 (7)
C16c1—H163c1	1.001 (8)	C16c2—H163c2	1.001 (8)
H161a1—C16a1	1.000 (7)	H161a2—C16a2	1.001 (7)
H162a1—C16a1	1.000 (7)	H162a2—C16a2	1.000 (7)
H163a1—C16a1	1.000 (7)	H163a2—C16a2	1.000 (7)
H151a1—C15a1	1.001 (7)	H151a2—C15a2	1.000 (7)
H152a1—C15a1	1.000 (7)	H152a2—C15a2	1.001 (7)
H141a1—C14a1	0.999 (7)	H141a2—C14a2	1.000 (7)
H142a1—C14a1	1.000 (7)	H142a2—C14a2	1.000 (7)
H131a1—C13a1	1.000 (7)	H131a2—C13a2	0.999 (7)
H132a1—C13a1	1.000 (7)	H132a2—C13a2	1.000 (7)
H121a1—C12a1	0.999 (7)	H121a2—C12a2	0.999 (7)
H122a1—C12a1	1.000 (7)	H122a2—C12a2	1.000 (7)
H111a1—C11a1	0.999 (7)	H111a2—C11a2	1.000 (7)
H112a1—C11a1	1.000 (7)	H112a2—C11a2	0.999 (7)
H101a1—C10a1	1.000 (7)	H101a2—C10a2	1.000 (7)
H102a1—C10a1	1.000 (7)	H102a2—C10a2	1.000 (7)
H91a1—C9a1	1.000 (7)	H91a2—C9a2	0.999 (7)
H92a1—C9a1	0.999 (7)	H92a2—C9a2	1.000 (7)
H81a1—C8a1	0.999 (7)	H81a2—C8a2	1.000 (7)
H82a1—C8a1	1.000 (7)	H82a2—C8a2	0.999 (7)
H71a1—C7a1	0.999 (7)	H71a2—C7a2	0.999 (7)
H72a1—C7a1	1.000 (7)	H72a2—C7a2	0.999 (7)
H61a1—C6a1	0.999 (7)	H61a2—C6a2	1.000 (7)
H62a1—C6a1	1.000 (7)	H62a2—C6a2	0.999 (7)
H51a1—C5a1	1.000 (7)	H51a2—C5a2	1.000 (7)
H52a1—C5a1	1.000 (7)	H52a2—C5a2	1.001 (7)
H41a1—C4a1	1.000 (7)	H41a2—C4a2	1.000 (7)
H42a1—C4a1	1.000 (7)	H42a2—C4a2	0.999 (7)
H31a1—C3a1	0.999 (7)	H31a2—C3a2	0.999 (7)
H32a1—C3a1	0.999 (7)	H32a2—C3a2	0.999 (7)
H21a1—C2a1	1.000 (7)	H21a2—C2a2	1.000 (7)
H22a1—C2a1	1.000 (7)	H22a2—C2a2	1.000 (7)
H111—C11	1.000 (7)	H112—C12	1.000 (7)
H121—C11	1.000 (7)	H122—C12	1.000 (7)
H181b1—C18b1	1.000 (7)	H181b2—C18b2	1.000 (7)
H182b1—C18b1	1.001 (7)	H182b2—C18b2	1.000 (7)
H183b1—C18b1	1.000 (7)	H183b2—C18b2	1.000 (7)
H171b1—C17b1	1.000 (7)	H171b2—C17b2	1.000 (7)
H172b1—C17b1	1.000 (7)	H172b2—C17b2	1.000 (7)
H161b1—C16b1	1.000 (7)	H161b2—C16b2	1.000 (7)
H162b1—C16b1	1.000 (7)	H162b2—C16b2	1.000 (7)
H151b1—C15b1	1.000 (7)	H151b2—C15b2	0.999 (7)
H152b1—C15b1	1.000 (7)	H152b2—C15b2	1.000 (7)
H141b1—C14b1	1.000 (7)	H141b2—C14b2	0.999 (7)
H142b1—C14b1	0.999 (7)	H142b2—C14b2	0.999 (7)
H131b1—C13b1	1.000 (7)	H131b2—C13b2	1.000 (7)
H132b1—C13b1	1.000 (7)	H132b2—C13b2	1.000 (7)
H121b1—C12b1	1.000 (7)	H121b2—C12b2	1.000 (7)
H122b1—C12b1	1.000 (7)	H122b2—C12b2	0.999 (7)
H111b1—C11b1	1.000 (7)	H111b2—C11b2	1.000 (7)
H112b1—C11b1	1.000 (7)	H112b2—C11b2	0.999 (7)
H101b1—C10b1	0.999 (7)	H101b2—C10b2	0.999 (7)
H102b1—C10b1	0.999 (7)	H102b2—C10b2	0.999 (7)
H91b1—C9b1	0.999 (7)	H91b2—C9b2	0.999 (7)
H92b1—C9b1	1.000 (7)	H92b2—C9b2	1.000 (7)
H81b1—C8b1	1.000 (7)	H81b2—C8b2	0.999 (7)
H82b1—C8b1	1.000 (7)	H82b2—C8b2	1.000 (7)
H71b1—C7b1	1.000 (7)	H71b2—C7b2	1.000 (7)
H72b1—C7b1	0.999 (7)	H72b2—C7b2	1.001 (7)
H61b1—C6b1	1.000 (7)	H61b2—C6b2	1.000 (7)
H62b1—C6b1	1.000 (7)	H62b2—C6b2	0.999 (7)
H51b1—C5b1	0.999 (7)	H51b2—C5b2	0.999 (7)
H52b1—C5b1	0.999 (7)	H52b2—C5b2	1.000 (7)
H41b1—C4b1	1.000 (7)	H41b2—C4b2	0.999 (7)
H42b1—C4b1	1.000 (7)	H42b2—C4b2	1.000 (7)
H31b1—C3b1	1.000 (7)	H31b2—C3b2	1.000 (7)
H32b1—C3b1	1.000 (7)	H32b2—C3b2	1.000 (7)
H21b1—C2b1	1.001 (7)	H21b2—C2b2	1.000 (6)
H22b1—C2b1	1.000 (6)	H22b2—C2b2	1.001 (7)
H211—C21	1.001 (7)	H212—C22	1.001 (7)
H161c1—C16c1	1.000 (7)	H161c2—C16c2	1.000 (7)
H162c1—C16c1	1.000 (7)	H162c2—C16c2	1.000 (7)
H163c1—C16c1	1.001 (8)	H163c2—C16c2	1.001 (8)
H151c1—C15c1	1.000 (7)	H151c2—C15c2	1.000 (7)
H152c1—C15c1	1.000 (7)	H152c2—C15c2	1.000 (7)
H141c1—C14c1	1.000 (6)	H141c2—C14c2	1.000 (7)
H142c1—C14c1	1.000 (7)	H142c2—C14c2	0.999 (7)
H131c1—C13c1	0.999 (6)	H131c2—C13c2	1.000 (7)
H132c1—C13c1	0.999 (7)	H132c2—C13c2	1.000 (7)
H121c1—C12c1	1.000 (6)	H121c2—C12c2	1.000 (7)
H122c1—C12c1	1.000 (7)	H122c2—C12c2	1.000 (7)
H111c1—C11c1	1.000 (6)	H111c2—C11c2	1.000 (7)
H112c1—C11c1	1.000 (7)	H112c2—C11c2	1.000 (7)
H101c1—C10c1	1.000 (6)	H101c2—C10c2	1.000 (7)
H102c1—C10c1	1.000 (7)	H102c2—C10c2	0.999 (7)
H91c1—C9c1	1.000 (6)	H91c2—C9c2	1.000 (7)
H92c1—C9c1	0.999 (7)	H92c2—C9c2	0.999 (7)
H81c1—C8c1	0.999 (6)	H81c2—C8c2	0.999 (7)
H82c1—C8c1	0.999 (7)	H82c2—C8c2	0.999 (7)
H71c1—C7c1	0.999 (6)	H71c2—C7c2	1.000 (7)
H72c1—C7c1	1.000 (7)	H72c2—C7c2	0.999 (7)
H61c1—C6c1	1.000 (6)	H61c2—C6c2	1.000 (7)
H62c1—C6c1	1.000 (7)	H62c2—C6c2	1.000 (7)
H51c1—C5c1	1.000 (6)	H51c2—C5c2	0.999 (7)
H52c1—C5c1	1.000 (7)	H52c2—C5c2	1.000 (7)
H41c1—C4c1	1.000 (6)	H41c2—C4c2	1.000 (7)
H42c1—C4c1	1.000 (7)	H42c2—C4c2	1.000 (7)
H31c1—C3c1	0.999 (7)	H31c2—C3c2	0.999 (7)
H32c1—C3c1	0.999 (6)	H32c2—C3c2	1.000 (7)
H21c1—C2c1	1.000 (7)	H21c2—C2c2	1.000 (7)
H22c1—C2c1	0.999 (6)	H22c2—C2c2	1.000 (7)
H311—C31	1.001 (7)	H312—C32	1.001 (8)
H321—C31	1.000 (8)	H322—C32	1.000 (8)

C1a1—O1a1—C11	116.9 (19)	C1a2—O1a2—C12	116.5 (3)
O1a1—C1a1—C2a1	111 (2)	O1a2—C1a2—C2a2	111.4 (3)
O1a1—C1a1—O2a1	124 (2)	O1a2—C1a2—O2a2	124.0 (4)
C2a1—C1a1—O2a1	124.5 (4)	C2a2—C1a2—O2a2	124.6 (4)
C1a1—C2a1—C3a1	110.1 (3)	C1a2—C2a2—C3a2	109.9 (3)
C1a1—C2a1—H21a1	109.3 (6)	C1a2—C2a2—H21a2	109.4 (6)
C1a1—C2a1—H22a1	109.3 (6)	C1a2—C2a2—H22a2	109.1 (6)
C3a1—C2a1—H21a1	109.5 (8)	C3a2—C2a2—H21a2	109.5 (7)
C3a1—C2a1—H22a1	109.5 (7)	C3a2—C2a2—H22a2	109.7 (8)
H21a1—C2a1—H22a1	109.2 (8)	H21a2—C2a2—H22a2	109.4 (8)
C2a1—C3a1—C4a1	110.6 (3)	C2a2—C3a2—C4a2	110.5 (3)
C2a1—C3a1—H31a1	109.3 (8)	C2a2—C3a2—H31a2	109.3 (7)
C2a1—C3a1—H32a1	109.2 (7)	C2a2—C3a2—H32a2	109.1 (8)
C4a1—C3a1—H31a1	109.4 (6)	C4a2—C3a2—H31a2	109.2 (6)
C4a1—C3a1—H32a1	108.9 (6)	C4a2—C3a2—H32a2	109.3 (6)
H31a1—C3a1—H32a1	109.3 (8)	H31a2—C3a2—H32a2	109.3 (8)
C3a1—C4a1—C5a1	110.8 (3)	C3a2—C4a2—C5a2	110.8 (3)
C3a1—C4a1—H41a1	109.2 (6)	C3a2—C4a2—H41a2	109.3 (6)
C3a1—C4a1—H42a1	109.2 (6)	C3a2—C4a2—H42a2	109.0 (6)
C5a1—C4a1—H41a1	109.1 (7)	C5a2—C4a2—H41a2	109.3 (8)
C5a1—C4a1—H42a1	109.3 (8)	C5a2—C4a2—H42a2	109.2 (7)
H41a1—C4a1—H42a1	109.3 (8)	H41a2—C4a2—H42a2	109.2 (8)
C4a1—C5a1—C6a1	109.8 (3)	C4a2—C5a2—C6a2	110.0 (3)
C4a1—C5a1—H51a1	109.3 (7)	C4a2—C5a2—H51a2	109.4 (8)
C4a1—C5a1—H52a1	109.6 (8)	C4a2—C5a2—H52a2	109.4 (7)
C6a1—C5a1—H51a1	109.4 (6)	C6a2—C5a2—H51a2	109.4 (6)
C6a1—C5a1—H52a1	109.4 (6)	C6a2—C5a2—H52a2	109.4 (6)
H51a1—C5a1—H52a1	109.3 (8)	H51a2—C5a2—H52a2	109.2 (8)
C5a1—C6a1—C7a1	110.8 (3)	C5a2—C6a2—C7a2	110.8 (3)
C5a1—C6a1—H61a1	109.3 (6)	C5a2—C6a2—H61a2	109.3 (6)
C5a1—C6a1—H62a1	109.6 (6)	C5a2—C6a2—H62a2	109.5 (6)
C7a1—C6a1—H61a1	108.8 (7)	C7a2—C6a2—H61a2	109.0 (8)
C7a1—C6a1—H62a1	109.0 (8)	C7a2—C6a2—H62a2	109.0 (7)
H61a1—C6a1—H62a1	109.2 (8)	H61a2—C6a2—H62a2	109.3 (8)
C6a1—C7a1—C8a1	109.5 (3)	C6a2—C7a2—C8a2	109.9 (3)
C6a1—C7a1—H71a1	109.5 (7)	C6a2—C7a2—H71a2	109.5 (8)
C6a1—C7a1—H72a1	109.7 (8)	C6a2—C7a2—H72a2	109.5 (7)
C8a1—C7a1—H71a1	109.0 (6)	C8a2—C7a2—H71a2	109.2 (6)
C8a1—C7a1—H72a1	109.7 (6)	C8a2—C7a2—H72a2	109.2 (6)
H71a1—C7a1—H72a1	109.5 (8)	H71a2—C7a2—H72a2	109.5 (8)
C7a1—C8a1—C9a1	109.9 (3)	C7a2—C8a2—C9a2	110.1 (3)
C7a1—C8a1—H81a1	109.2 (5)	C7a2—C8a2—H81a2	109.6 (6)
C7a1—C8a1—H82a1	109.5 (5)	C7a2—C8a2—H82a2	109.1 (6)
C9a1—C8a1—H81a1	109.4 (6)	C9a2—C8a2—H81a2	109.3 (8)
C9a1—C8a1—H82a1	109.4 (6)	C9a2—C8a2—H82a2	109.3 (7)
H81a1—C8a1—H82a1	109.5 (6)	H81a2—C8a2—H82a2	109.5 (8)
C8a1—C9a1—C10a1	110.2 (3)	C8a2—C9a2—C10a2	110.2 (3)
C8a1—C9a1—H91a1	109.1 (7)	C8a2—C9a2—H91a2	108.9 (8)
C8a1—C9a1—H92a1	109.2 (8)	C8a2—C9a2—H92a2	109.3 (7)
C10a1—C9a1—H91a1	109.2 (6)	C10a2—C9a2—H91a2	109.4 (6)
C10a1—C9a1—H92a1	109.6 (6)	C10a2—C9a2—H92a2	109.6 (6)
H91a1—C9a1—H92a1	109.5 (8)	H91a2—C9a2—H92a2	109.4 (8)
C9a1—C10a1—C11a1	109.6 (3)	C9a2—C10a2—C11a2	109.9 (3)
C9a1—C10a1—H101a1	109.6 (6)	C9a2—C10a2—H101a2	109.2 (6)
C9a1—C10a1—H102a1	109.5 (6)	C9a2—C10a2—H102a2	109.7 (6)
C11a1—C10a1—H101a1	109.2 (7)	C11a2—C10a2—H101a2	109.5 (8)
C11a1—C10a1—H102a1	109.4 (8)	C11a2—C10a2—H102a2	109.2 (7)
H101a1—C10a1—H102a1	109.6 (8)	H101a2—C10a2—H102a2	109.3 (8)
C10a1—C11a1—C12a1	110.2 (3)	C10a2—C11a2—C12a2	110.4 (3)
C10a1—C11a1—H111a1	109.3 (7)	C10a2—C11a2—H111a2	109.2 (8)
C10a1—C11a1—H112a1	109.3 (8)	C10a2—C11a2—H112a2	109.4 (7)
C12a1—C11a1—H111a1	109.4 (6)	C12a2—C11a2—H111a2	109.2 (6)
C12a1—C11a1—H112a1	109.4 (6)	C12a2—C11a2—H112a2	109.3 (6)
H111a1—C11a1—H112a1	109.4 (8)	H111a2—C11a2—H112a2	109.4 (8)
C11a1—C12a1—C13a1	109.5 (3)	C11a2—C12a2—C13a2	109.9 (3)
C11a1—C12a1—H121a1	109.3 (6)	C11a2—C12a2—H121a2	109.2 (6)
C11a1—C12a1—H122a1	109.5 (6)	C11a2—C12a2—H122a2	109.3 (6)
C13a1—C12a1—H121a1	109.7 (7)	C13a2—C12a2—H121a2	109.5 (8)
C13a1—C12a1—H122a1	109.6 (8)	C13a2—C12a2—H122a2	109.5 (7)
H121a1—C12a1—H122a1	109.4 (8)	H121a2—C12a2—H122a2	109.4 (8)
C12a1—C13a1—C14a1	110.1 (3)	C12a2—C13a2—C14a2	110.2 (3)
C12a1—C13a1—H131a1	109.2 (7)	C12a2—C13a2—H131a2	109.2 (8)
C12a1—C13a1—H132a1	109.5 (8)	C12a2—C13a2—H132a2	109.6 (7)
C14a1—C13a1—H131a1	109.2 (6)	C14a2—C13a2—H131a2	109.2 (6)
C14a1—C13a1—H132a1	109.6 (6)	C14a2—C13a2—H132a2	109.3 (6)
H131a1—C13a1—H132a1	109.3 (7)	H131a2—C13a2—H132a2	109.4 (8)
C13a1—C14a1—C15a1	110.1 (3)	C13a2—C14a2—C15a2	110.2 (3)
C13a1—C14a1—H141a1	109.2 (6)	C13a2—C14a2—H141a2	109.3 (6)
C13a1—C14a1—H142a1	109.3 (6)	C13a2—C14a2—H142a2	109.3 (6)
C15a1—C14a1—H141a1	109.4 (7)	C15a2—C14a2—H141a2	109.2 (8)
C15a1—C14a1—H142a1	109.5 (8)	C15a2—C14a2—H142a2	109.4 (7)
H141a1—C14a1—H142a1	109.4 (7)	H141a2—C14a2—H142a2	109.5 (8)
C14a1—C15a1—C16a1	109.9 (3)	C14a2—C15a2—C16a2	110.0 (3)
C14a1—C15a1—H151a1	109.3 (7)	C14a2—C15a2—H151a2	109.3 (8)
C14a1—C15a1—H152a1	109.5 (8)	C14a2—C15a2—H152a2	109.4 (7)
C16a1—C15a1—H151a1	109.3 (6)	C16a2—C15a2—H151a2	109.5 (6)
C16a1—C15a1—H152a1	109.6 (6)	C16a2—C15a2—H152a2	109.3 (6)
H151a1—C15a1—H152a1	109.3 (7)	H151a2—C15a2—H152a2	109.3 (8)
C15a1—C16a1—H161a1	109.7 (6)	C15a2—C16a2—H161a2	109.7 (6)
C15a1—C16a1—H162a1	109.4 (6)	C15a2—C16a2—H162a2	109.3 (6)
C15a1—C16a1—H163a1	109.3 (5)	C15a2—C16a2—H163a2	109.5 (6)
H161a1—C16a1—H162a1	109.3 (8)	H161a2—C16a2—H162a2	109.4 (8)
H161a1—C16a1—H163a1	109.5 (9)	H161a2—C16a2—H163a2	109.6 (8)
H162a1—C16a1—H163a1	109.6 (8)	H162a2—C16a2—H163a2	109.4 (9)
O1a1—C11—C21	109.4 (18)	O1a2—C12—C22	109.5 (3)
O1a1—C11—H111	109.4 (13)	O1a2—C12—H112	109.3 (7)
O1a1—C11—H121	109.5 (10)	O1a2—C12—H122	109.4 (7)
C21—C11—H111	109.5 (6)	C22—C12—H112	109.8 (6)
C21—C11—H121	109.9 (6)	C22—C12—H122	109.6 (6)
H111—C11—H121	109.1 (7)	H112—C12—H122	109.2 (7)
C11—C21—O1b1	110.0 (3)	C12—C22—O1b2	109.7 (3)
C11—C21—C31	109.0 (3)	C12—C22—C32	108.7 (3)
C11—C21—H211	107.2 (6)	C12—C22—H212	107.0 (6)
O1b1—C21—C31	116.1 (4)	O1b2—C22—C32	117.4 (4)
O1b1—C21—H211	107.2 (7)	O1b2—C22—H212	106.8 (6)
C31—C21—H211	106.9 (6)	C32—C22—H212	106.7 (5)
C21—O1b1—C1b1	117.1 (3)	C22—O1b2—C1b2	117.0 (3)
O1b1—C1b1—C2b1	111.0 (3)	O1b2—C1b2—C2b2	111.0 (3)
O1b1—C1b1—O2b1	124.8 (4)	O1b2—C1b2—O2b2	124.9 (5)
C2b1—C1b1—O2b1	124.2 (4)	C2b2—C1b2—O2b2	124.1 (5)
C1b1—C2b1—C3b1	110.0 (3)	C1b2—C2b2—C3b2	109.6 (3)
C1b1—C2b1—H21b1	109.5 (6)	C1b2—C2b2—H21b2	109.4 (7)
C1b1—C2b1—H22b1	109.3 (7)	C1b2—C2b2—H22b2	109.2 (6)
C3b1—C2b1—H21b1	109.4 (8)	C3b2—C2b2—H21b2	109.6 (7)
C3b1—C2b1—H22b1	109.2 (7)	C3b2—C2b2—H22b2	109.3 (8)
H21b1—C2b1—H22b1	109.4 (8)	H21b2—C2b2—H22b2	109.7 (8)
C2b1—C3b1—C4b1	110.5 (3)	C2b2—C3b2—C4b2	110.5 (3)
C2b1—C3b1—H31b1	109.1 (8)	C2b2—C3b2—H31b2	109.0 (7)
C2b1—C3b1—H32b1	109.3 (7)	C2b2—C3b2—H32b2	109.3 (8)
C4b1—C3b1—H31b1	109.1 (6)	C4b2—C3b2—H31b2	109.1 (6)
C4b1—C3b1—H32b1	109.5 (6)	C4b2—C3b2—H32b2	109.5 (6)
H31b1—C3b1—H32b1	109.3 (8)	H31b2—C3b2—H32b2	109.4 (7)
C3b1—C4b1—C5b1	109.7 (3)	C3b2—C4b2—C5b2	109.3 (2)
C3b1—C4b1—H41b1	109.5 (6)	C3b2—C4b2—H41b2	109.5 (6)
C3b1—C4b1—H42b1	109.5 (6)	C3b2—C4b2—H42b2	109.5 (6)
C5b1—C4b1—H41b1	109.5 (8)	C5b2—C4b2—H41b2	109.6 (7)
C5b1—C4b1—H42b1	109.4 (7)	C5b2—C4b2—H42b2	109.6 (8)
H41b1—C4b1—H42b1	109.3 (8)	H41b2—C4b2—H42b2	109.4 (7)
C4b1—C5b1—C6b1	110.3 (3)	C4b2—C5b2—C6b2	111.1 (2)
C4b1—C5b1—H51b1	109.3 (7)	C4b2—C5b2—H51b2	109.2 (8)
C4b1—C5b1—H52b1	109.3 (8)	C4b2—C5b2—H52b2	109.1 (7)
C6b1—C5b1—H51b1	109.1 (6)	C6b2—C5b2—H51b2	109.1 (6)
C6b1—C5b1—H52b1	109.4 (6)	C6b2—C5b2—H52b2	109.2 (6)
H51b1—C5b1—H52b1	109.4 (7)	H51b2—C5b2—H52b2	109.2 (7)
C5b1—C6b1—C7b1	110.8 (3)	C5b2—C6b2—C7b2	109.8 (2)
C5b1—C6b1—H61b1	109.2 (6)	C5b2—C6b2—H61b2	109.3 (6)
C5b1—C6b1—H62b1	109.0 (6)	C5b2—C6b2—H62b2	109.3 (6)
C7b1—C6b1—H61b1	109.3 (7)	C7b2—C6b2—H61b2	109.5 (8)
C7b1—C6b1—H62b1	109.2 (8)	C7b2—C6b2—H62b2	109.3 (7)
H61b1—C6b1—H62b1	109.4 (8)	H61b2—C6b2—H62b2	109.6 (7)
C6b1—C7b1—C8b1	109.7 (3)	C6b2—C7b2—C8b2	110.5 (2)
C6b1—C7b1—H71b1	109.4 (7)	C6b2—C7b2—H71b2	109.2 (8)
C6b1—C7b1—H72b1	109.4 (8)	C6b2—C7b2—H72b2	109.3 (7)
C8b1—C7b1—H71b1	109.5 (6)	C8b2—C7b2—H71b2	109.3 (6)
C8b1—C7b1—H72b1	109.3 (6)	C8b2—C7b2—H72b2	109.4 (6)
H71b1—C7b1—H72b1	109.5 (7)	H71b2—C7b2—H72b2	109.1 (7)
C7b1—C8b1—C9b1	110.9 (3)	C7b2—C8b2—C9b2	110.1 (2)
C7b1—C8b1—H81b1	109.4 (6)	C7b2—C8b2—H81b2	109.4 (6)
C7b1—C8b1—H82b1	109.4 (6)	C7b2—C8b2—H82b2	109.5 (6)
C9b1—C8b1—H81b1	108.9 (7)	C9b2—C8b2—H81b2	109.3 (8)
C9b1—C8b1—H82b1	109.0 (8)	C9b2—C8b2—H82b2	109.1 (7)
H81b1—C8b1—H82b1	109.4 (7)	H81b2—C8b2—H82b2	109.5 (7)
C8b1—C9b1—C10b1	109.6 (3)	C8b2—C9b2—C10b2	110.1 (2)
C8b1—C9b1—H91b1	109.6 (7)	C8b2—C9b2—H91b2	109.4 (8)
C8b1—C9b1—H92b1	109.5 (8)	C8b2—C9b2—H92b2	109.5 (7)
C10b1—C9b1—H91b1	109.4 (6)	C10b2—C9b2—H91b2	109.1 (6)
C10b1—C9b1—H92b1	109.4 (6)	C10b2—C9b2—H92b2	109.3 (6)
H91b1—C9b1—H92b1	109.5 (8)	H91b2—C9b2—H92b2	109.4 (7)
C9b1—C10b1—C11b1	109.8 (3)	C9b2—C10b2—C11b2	110.0 (2)
C9b1—C10b1—H101b1	109.4 (6)	C9b2—C10b2—H101b2	109.3 (6)
C9b1—C10b1—H102b1	109.2 (6)	C9b2—C10b2—H102b2	109.3 (6)
C11b1—C10b1—H101b1	109.4 (8)	C11b2—C10b2—H101b2	109.3 (7)
C11b1—C10b1—H102b1	109.5 (7)	C11b2—C10b2—H102b2	109.5 (8)
H101b1—C10b1—H102b1	109.5 (7)	H101b2—C10b2—H102b2	109.5 (7)
C10b1—C11b1—C12b1	110.5 (3)	C10b2—C11b2—C12b2	109.9 (2)
C10b1—C11b1—H111b1	109.1 (8)	C10b2—C11b2—H111b2	109.5 (7)
C10b1—C11b1—H112b1	109.0 (7)	C10b2—C11b2—H112b2	109.3 (8)
C12b1—C11b1—H111b1	109.4 (6)	C12b2—C11b2—H111b2	109.5 (6)
C12b1—C11b1—H112b1	109.3 (6)	C12b2—C11b2—H112b2	109.5 (6)
H111b1—C11b1—H112b1	109.4 (7)	H111b2—C11b2—H112b2	109.2 (7)
C11b1—C12b1—C13b1	109.7 (3)	C11b2—C12b2—C13b2	110.1 (2)
C11b1—C12b1—H121b1	109.2 (6)	C11b2—C12b2—H121b2	109.4 (6)
C11b1—C12b1—H122b1	109.5 (6)	C11b2—C12b2—H122b2	109.2 (6)
C13b1—C12b1—H121b1	109.4 (8)	C13b2—C12b2—H121b2	109.4 (7)
C13b1—C12b1—H122b1	109.4 (7)	C13b2—C12b2—H122b2	109.3 (8)
H121b1—C12b1—H122b1	109.7 (7)	H121b2—C12b2—H122b2	109.4 (7)
C12b1—C13b1—C14b1	111.3 (3)	C12b2—C13b2—C14b2	110.7 (2)
C12b1—C13b1—H131b1	108.9 (8)	C12b2—C13b2—H131b2	109.2 (7)
C12b1—C13b1—H132b1	109.0 (7)	C12b2—C13b2—H132b2	109.2 (8)
C14b1—C13b1—H131b1	109.0 (6)	C14b2—C13b2—H131b2	109.1 (6)
C14b1—C13b1—H132b1	109.2 (6)	C14b2—C13b2—H132b2	109.1 (6)
H131b1—C13b1—H132b1	109.3 (8)	H131b2—C13b2—H132b2	109.5 (7)
C13b1—C14b1—C15b1	109.2 (3)	C13b2—C14b2—C15b2	109.6 (2)
C13b1—C14b1—H141b1	109.7 (6)	C13b2—C14b2—H141b2	109.4 (6)
C13b1—C14b1—H142b1	109.4 (6)	C13b2—C14b2—H142b2	109.3 (6)
C15b1—C14b1—H141b1	109.4 (8)	C15b2—C14b2—H141b2	109.7 (7)
C15b1—C14b1—H142b1	109.6 (7)	C15b2—C14b2—H142b2	109.4 (8)
H141b1—C14b1—H142b1	109.6 (7)	H141b2—C14b2—H142b2	109.5 (7)
C14b1—C15b1—C16b1	111.3 (3)	C14b2—C15b2—C16b2	110.3 (2)
C14b1—C15b1—H151b1	109.1 (7)	C14b2—C15b2—H151b2	109.3 (8)
C14b1—C15b1—H152b1	109.0 (8)	C14b2—C15b2—H152b2	109.2 (7)
C16b1—C15b1—H151b1	109.0 (6)	C16b2—C15b2—H151b2	109.3 (6)
C16b1—C15b1—H152b1	109.2 (6)	C16b2—C15b2—H152b2	109.4 (6)
H151b1—C15b1—H152b1	109.2 (7)	H151b2—C15b2—H152b2	109.3 (7)
C15b1—C16b1—C17b1	109.8 (3)	C15b2—C16b2—C17b2	110.5 (2)
C15b1—C16b1—H161b1	109.5 (6)	C15b2—C16b2—H161b2	109.2 (6)
C15b1—C16b1—H162b1	109.2 (6)	C15b2—C16b2—H162b2	109.2 (6)
C17b1—C16b1—H161b1	109.5 (7)	C17b2—C16b2—H161b2	109.3 (8)
C17b1—C16b1—H162b1	109.3 (8)	C17b2—C16b2—H162b2	109.3 (7)
H161b1—C16b1—H162b1	109.5 (7)	H161b2—C16b2—H162b2	109.4 (7)
C16b1—C17b1—C18b1	110.7 (3)	C16b2—C17b2—C18b2	110.2 (3)
C16b1—C17b1—H171b1	109.2 (7)	C16b2—C17b2—H171b2	109.5 (8)
C16b1—C17b1—H172b1	109.5 (8)	C16b2—C17b2—H172b2	109.3 (7)
C18b1—C17b1—H171b1	109.0 (6)	C18b2—C17b2—H171b2	109.3 (6)
C18b1—C17b1—H172b1	109.2 (6)	C18b2—C17b2—H172b2	109.2 (6)
H171b1—C17b1—H172b1	109.2 (7)	H171b2—C17b2—H172b2	109.3 (7)
C17b1—C18b1—H181b1	109.7 (7)	C17b2—C18b2—H181b2	109.8 (6)
C17b1—C18b1—H182b1	109.7 (6)	C17b2—C18b2—H182b2	109.6 (6)
C17b1—C18b1—H183b1	109.5 (5)	C17b2—C18b2—H183b2	109.5 (5)
H181b1—C18b1—H182b1	109.4 (8)	H181b2—C18b2—H182b2	109.4 (7)
H181b1—C18b1—H183b1	109.3 (9)	H181b2—C18b2—H183b2	109.3 (8)
H182b1—C18b1—H183b1	109.3 (8)	H182b2—C18b2—H183b2	109.3 (9)
C21—C31—O1c1	110.8 (3)	C22—C32—O1c2	111.0 (3)
C21—C31—H311	109.1 (6)	C22—C32—H312	109.2 (6)
C21—C31—H321	109.2 (6)	C22—C32—H322	109.3 (5)
O1c1—C31—H311	109.2 (6)	O1c2—C32—H312	108.9 (5)
O1c1—C31—H321	109.4 (5)	O1c2—C32—H322	109.2 (6)
H311—C31—H321	109.1 (8)	H312—C32—H322	109.2 (8)
C31—O1c1—C1c1	115.8 (3)	C32—O1c2—C1c2	116.1 (3)
O1c1—C1c1—C2c1	111.7 (3)	O1c2—C1c2—C2c2	111.6 (3)
O1c1—C1c1—O2c1	123.9 (4)	O1c2—C1c2—O2c2	123.8 (4)
C2c1—C1c1—O2c1	124.4 (4)	C2c2—C1c2—O2c2	124.5 (4)
C1c1—C2c1—C3c1	110.1 (3)	C1c2—C2c2—C3c2	110.2 (3)
C1c1—C2c1—H21c1	109.5 (6)	C1c2—C2c2—H21c2	109.3 (7)
C1c1—C2c1—H22c1	109.0 (6)	C1c2—C2c2—H22c2	109.3 (6)
C3c1—C2c1—H21c1	109.5 (8)	C3c2—C2c2—H21c2	109.4 (6)
C3c1—C2c1—H22c1	109.4 (7)	C3c2—C2c2—H22c2	109.2 (7)
H21c1—C2c1—H22c1	109.3 (9)	H21c2—C2c2—H22c2	109.4 (8)
C2c1—C3c1—C4c1	110.3 (3)	C2c2—C3c2—C4c2	110.5 (3)
C2c1—C3c1—H31c1	109.1 (8)	C2c2—C3c2—H31c2	109.2 (6)
C2c1—C3c1—H32c1	109.5 (7)	C2c2—C3c2—H32c2	109.4 (7)
C4c1—C3c1—H31c1	109.1 (6)	C4c2—C3c2—H31c2	109.1 (7)
C4c1—C3c1—H32c1	109.4 (6)	C4c2—C3c2—H32c2	109.3 (6)
H31c1—C3c1—H32c1	109.4 (9)	H31c2—C3c2—H32c2	109.3 (8)
C3c1—C4c1—C5c1	110.4 (3)	C3c2—C4c2—C5c2	110.1 (3)
C3c1—C4c1—H41c1	109.3 (6)	C3c2—C4c2—H41c2	109.2 (6)
C3c1—C4c1—H42c1	109.2 (6)	C3c2—C4c2—H42c2	109.5 (7)
C5c1—C4c1—H41c1	109.5 (7)	C5c2—C4c2—H41c2	109.1 (7)
C5c1—C4c1—H42c1	109.1 (8)	C5c2—C4c2—H42c2	109.5 (6)
H41c1—C4c1—H42c1	109.4 (9)	H41c2—C4c2—H42c2	109.4 (8)
C4c1—C5c1—C6c1	110.2 (3)	C4c2—C5c2—C6c2	110.4 (3)
C4c1—C5c1—H51c1	109.2 (7)	C4c2—C5c2—H51c2	109.5 (7)
C4c1—C5c1—H52c1	109.5 (8)	C4c2—C5c2—H52c2	109.0 (6)
C6c1—C5c1—H51c1	109.3 (6)	C6c2—C5c2—H51c2	109.5 (6)
C6c1—C5c1—H52c1	109.3 (6)	C6c2—C5c2—H52c2	109.1 (7)
H51c1—C5c1—H52c1	109.5 (9)	H51c2—C5c2—H52c2	109.4 (8)
C5c1—C6c1—C7c1	110.6 (3)	C5c2—C6c2—C7c2	110.4 (3)
C5c1—C6c1—H61c1	109.5 (6)	C5c2—C6c2—H61c2	109.3 (6)
C5c1—C6c1—H62c1	109.2 (6)	C5c2—C6c2—H62c2	109.4 (7)
C7c1—C6c1—H61c1	108.9 (7)	C7c2—C6c2—H61c2	109.3 (7)
C7c1—C6c1—H62c1	109.2 (8)	C7c2—C6c2—H62c2	109.2 (6)
H61c1—C6c1—H62c1	109.6 (9)	H61c2—C6c2—H62c2	109.3 (8)
C6c1—C7c1—C8c1	109.8 (3)	C6c2—C7c2—C8c2	110.0 (3)
C6c1—C7c1—H71c1	109.7 (7)	C6c2—C7c2—H71c2	109.5 (7)
C6c1—C7c1—H72c1	109.4 (8)	C6c2—C7c2—H72c2	109.4 (6)
C8c1—C7c1—H71c1	109.3 (6)	C8c2—C7c2—H71c2	109.1 (6)
C8c1—C7c1—H72c1	109.1 (6)	C8c2—C7c2—H72c2	109.4 (7)
H71c1—C7c1—H72c1	109.5 (9)	H71c2—C7c2—H72c2	109.5 (8)
C7c1—C8c1—C9c1	109.7 (3)	C7c2—C8c2—C9c2	110.4 (3)
C7c1—C8c1—H81c1	109.5 (6)	C7c2—C8c2—H81c2	109.3 (6)
C7c1—C8c1—H82c1	109.4 (6)	C7c2—C8c2—H82c2	109.3 (7)
C9c1—C8c1—H81c1	109.6 (7)	C9c2—C8c2—H81c2	109.1 (7)
C9c1—C8c1—H82c1	109.2 (8)	C9c2—C8c2—H82c2	109.2 (6)
H81c1—C8c1—H82c1	109.5 (9)	H81c2—C8c2—H82c2	109.6 (8)
C8c1—C9c1—C10c1	109.9 (3)	C8c2—C9c2—C10c2	109.7 (3)
C8c1—C9c1—H91c1	109.2 (7)	C8c2—C9c2—H91c2	109.5 (7)
C8c1—C9c1—H92c1	109.4 (8)	C8c2—C9c2—H92c2	109.3 (6)
C10c1—C9c1—H91c1	109.5 (6)	C10c2—C9c2—H91c2	109.5 (6)
C10c1—C9c1—H92c1	109.4 (6)	C10c2—C9c2—H92c2	109.3 (7)
H91c1—C9c1—H92c1	109.5 (9)	H91c2—C9c2—H92c2	109.6 (8)
C9c1—C10c1—C11c1	110.0 (3)	C9c2—C10c2—C11c2	110.3 (3)
C9c1—C10c1—H101c1	109.5 (6)	C9c2—C10c2—H101c2	109.1 (6)
C9c1—C10c1—H102c1	109.1 (8)	C9c2—C10c2—H102c2	109.3 (7)
C11c1—C10c1—H101c1	109.6 (6)	C11c2—C10c2—H101c2	109.3 (7)
C11c1—C10c1—H102c1	109.0 (13)	C11c2—C10c2—H102c2	109.4 (6)
H101c1—C10c1—H102c1	109.7 (9)	H101c2—C10c2—H102c2	109.4 (8)
C10c1—C11c1—C12c1	110.5 (3)	C10c2—C11c2—C12c2	110.3 (3)
C10c1—C11c1—H111c1	109.1 (7)	C10c2—C11c2—H111c2	109.2 (7)
C10c1—C11c1—H112c1	109.2 (8)	C10c2—C11c2—H112c2	109.2 (6)
C12c1—C11c1—H111c1	109.6 (6)	C12c2—C11c2—H111c2	109.0 (6)
C12c1—C11c1—H112c1	109.2 (6)	C12c2—C11c2—H112c2	109.7 (7)
H111c1—C11c1—H112c1	109.4 (9)	H111c2—C11c2—H112c2	109.5 (8)
C11c1—C12c1—C13c1	110.0 (3)	C11c2—C12c2—C13c2	110.5 (3)
C11c1—C12c1—H121c1	109.3 (6)	C11c2—C12c2—H121c2	109.6 (6)
C11c1—C12c1—H122c1	109.3 (6)	C11c2—C12c2—H122c2	108.9 (7)
C13c1—C12c1—H121c1	109.4 (7)	C13c2—C12c2—H121c2	109.3 (7)
C13c1—C12c1—H122c1	109.5 (8)	C13c2—C12c2—H122c2	109.0 (6)
H121c1—C12c1—H122c1	109.3 (9)	H121c2—C12c2—H122c2	109.5 (8)
C12c1—C13c1—C14c1	110.8 (3)	C12c2—C13c2—C14c2	110.4 (3)
C12c1—C13c1—H131c1	109.3 (7)	C12c2—C13c2—H131c2	108.9 (7)
C12c1—C13c1—H132c1	109.0 (8)	C12c2—C13c2—H132c2	109.4 (6)
C14c1—C13c1—H131c1	109.3 (7)	C14c2—C13c2—H131c2	109.1 (7)
C14c1—C13c1—H132c1	109.2 (6)	C14c2—C13c2—H132c2	109.6 (7)
H131c1—C13c1—H132c1	109.3 (9)	H131c2—C13c2—H132c2	109.4 (8)
C13c1—C14c1—C15c1	110.4 (3)	C13c2—C14c2—C15c2	110.4 (3)
C13c1—C14c1—H141c1	109.1 (7)	C13c2—C14c2—H141c2	109.4 (6)
C13c1—C14c1—H142c1	109.3 (6)	C13c2—C14c2—H142c2	109.3 (7)
C15c1—C14c1—H141c1	109.6 (7)	C15c2—C14c2—H141c2	109.2 (7)
C15c1—C14c1—H142c1	109.1 (8)	C15c2—C14c2—H142c2	109.2 (6)
H141c1—C14c1—H142c1	109.3 (9)	H141c2—C14c2—H142c2	109.3 (8)
C14c1—C15c1—C16c1	110.9 (3)	C14c2—C15c2—C16c2	110.5 (3)
C14c1—C15c1—H151c1	109.4 (7)	C14c2—C15c2—H151c2	109.4 (7)
C14c1—C15c1—H152c1	109.5 (8)	C14c2—C15c2—H152c2	109.4 (6)
C16c1—C15c1—H151c1	109.0 (6)	C16c2—C15c2—H151c2	109.1 (6)
C16c1—C15c1—H152c1	108.7 (6)	C16c2—C15c2—H152c2	109.1 (7)
H151c1—C15c1—H152c1	109.2 (9)	H151c2—C15c2—H152c2	109.3 (8)
C15c1—C16c1—H161c1	109.5 (6)	C15c2—C16c2—H161c2	109.4 (8)
C15c1—C16c1—H162c1	109.8 (7)	C15c2—C16c2—H162c2	109.7 (7)
C15c1—C16c1—H163c1	109.5 (6)	C15c2—C16c2—H163c2	109.5 (7)
H161c1—C16c1—H162c1	109.6 (9)	H161c2—C16c2—H162c2	109.5 (8)
H161c1—C16c1—H163c1	109.2 (9)	H161c2—C16c2—H163c2	109.1 (7)
H162c1—C16c1—H163c1	109.3 (8)	H162c2—C16c2—H163c2	109.5 (8)

(EPP-BPR2-2_1-XPERT-E_publ) 1,2-dipalmitoyl-3-elaidoylglycerol top

Crystal data top

C₅₃H₁₀₀O₆	D_x = 0.992 Mg m⁻³
M_r = 833.38	Melting point: 319 K
Monoclinic, I2	Cu Kα radiation, λ = 1.54059 Å
a = 22.9880 (14) Å	T = 298 K
b = 5.6407 (5) Å	Particle morphology: powder
c = 86.265 (7) Å	white
β = 93.523 (12)°	cylinder, 12 × 0.7 mm
V = 11164.7 (16) Å³	Specimen preparation: Prepared at 295 K
Z = 8

Data collection top

Radiation source: x-ray, sealed X-ray tube	Scan method: continuous
Specimen mounting: capillary	2θ_min = 0.796°, 2θ_max = 44.996°, 2θ_step = 0.008°
Data collection mode: transmission

Refinement top

Least-squares matrix: full	Profile 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
R_p = 0.064	985 parameters
R_wp = 0.095	1033 restraints
R_exp = 0.041	H-atom parameters constrained
R(F²) = 0.05876	(Δ/σ)_max = 0.29
χ² = 11.560	Background 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

C₅₃H₁₀₀O₆	β = 93.523 (12)°
M_r = 833.38	V = 11164.7 (16) Å³
Monoclinic, I2	Z = 8
a = 22.9880 (14) Å	Cu Kα radiation, λ = 1.54059 Å
b = 5.6407 (5) Å	T = 298 K
c = 86.265 (7) Å	cylinder, 12 × 0.7 mm

Data collection top

Specimen mounting: capillary	Scan method: continuous
Data collection mode: transmission	2θ_min = 0.796°, 2θ_max = 44.996°, 2θ_step = 0.008°

Refinement top

R_p = 0.064	5526 data points
R_wp = 0.095	985 parameters
R_exp = 0.041	1033 restraints
R(F²) = 0.05876	H-atom parameters constrained
χ² = 11.560	(Δ/σ)_max = 0.29

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
O1a1	0.82215 (9)	0.150 (7)	0.27411 (3)	0.0253*
C1a1	0.76770 (7)	0.2254 (2)	0.27509 (4)	0.0253*
C2a1	0.73035 (10)	0.0364 (3)	0.28161 (2)	0.0253*
O2a1	0.75106 (17)	0.4211 (3)	0.27163 (9)	0.0253*
C3a1	0.72542 (12)	0.0762 (3)	0.29891 (2)	0.0253*
C4a1	0.74081 (12)	−0.1502 (3)	0.30780 (2)	0.0253*
C5a1	0.73586 (12)	−0.1103 (3)	0.32509 (2)	0.0253*
C6a1	0.75079 (12)	−0.3372 (3)	0.33398 (2)	0.0253*
C7a1	0.74582 (12)	−0.2972 (3)	0.35128 (2)	0.0253*
C8a1	0.76122 (12)	−0.5231 (3)	0.36022 (2)	0.0253*
C9a1	0.75488 (14)	−0.4837 (3)	0.377226 (19)	0.0253*
C10a1	0.77421 (12)	−0.6277 (4)	0.38846 (2)	0.0253*
C11a1	0.74994 (9)	−0.6404 (3)	0.40419 (2)	0.0253*
C12a1	0.78463 (9)	−0.8152 (3)	0.41449 (2)	0.0253*
C13a1	0.75865 (9)	−0.8295 (3)	0.43026 (2)	0.0253*
C14a1	0.79327 (9)	−1.0020 (3)	0.44076 (2)	0.0253*
C15a1	0.76720 (9)	−1.0144 (3)	0.45653 (2)	0.0253*
C16a1	0.80202 (9)	−1.1853 (3)	0.46710 (2)	0.0253*
C17a1	0.77592 (9)	−1.1980 (3)	0.48285 (2)	0.0253*
C18a1	0.81060 (6)	−1.3702 (3)	0.49336 (3)	0.0253*
C11	0.83500 (8)	0.0171 (3)	0.26019 (2)	0.0253*
C21	0.89530 (7)	−0.0853 (3)	0.26198 (2)	0.0253*
O1b1	0.91380 (18)	−0.1058 (3)	0.27843 (2)	0.0253*
C1b1	0.89763 (10)	−0.3003 (3)	0.28576 (2)	0.0253*
C2b1	0.92838 (10)	−0.3195 (3)	0.30156 (2)	0.0253*
O2b1	0.86260 (14)	−0.4409 (4)	0.28047 (5)	0.0253*
C3b1	0.90805 (10)	−0.5405 (3)	0.30975 (2)	0.0253*
C4b1	0.94060 (10)	−0.5663 (3)	0.32554 (2)	0.0253*
C5b1	0.91074 (10)	−0.7509 (3)	0.33515 (2)	0.0253*
C6b1	0.94335 (10)	−0.7781 (3)	0.35091 (2)	0.0253*
C7b1	0.91328 (9)	−0.9611 (3)	0.36060 (2)	0.0253*
C8b1	0.94617 (10)	−0.9868 (3)	0.37635 (2)	0.0253*
C9b1	0.91669 (9)	−1.1692 (3)	0.38620 (2)	0.0253*
C10b1	0.95040 (10)	−1.1925 (3)	0.40185 (2)	0.0253*
C11b1	0.92185 (10)	−1.3748 (3)	0.41191 (2)	0.0253*
C12b1	0.95618 (10)	−1.3943 (3)	0.42750 (2)	0.0253*
C13b1	0.92843 (10)	−1.5760 (3)	0.43777 (2)	0.0253*
C14b1	0.96323 (10)	−1.5930 (3)	0.45331 (2)	0.0253*
C15b1	0.93575 (10)	−1.7738 (3)	0.46370 (2)	0.0253*
C16b1	0.97070 (8)	−1.7900 (3)	0.47921 (2)	0.0253*
C31	0.93694 (9)	0.0690 (3)	0.25383 (3)	0.0253*
O1c1	0.90475 (11)	0.2288 (4)	0.24310 (2)	0.0253*
C1c1	0.92331 (9)	0.2471 (3)	0.228846 (19)	0.0253*
C2c1	0.89430 (9)	0.0668 (3)	0.21819 (2)	0.0253*
O2c1	0.95782 (14)	0.3917 (4)	0.22495 (5)	0.0253*
C3c1	0.92445 (10)	0.0579 (3)	0.20300 (2)	0.0253*
C4c1	0.89887 (10)	−0.1409 (3)	0.19283 (2)	0.0253*
C5c1	0.92144 (10)	−0.1245 (3)	0.17667 (2)	0.0253*
C6c1	0.89572 (10)	−0.3236 (3)	0.16654 (2)	0.0253*
C7c1	0.91831 (10)	−0.3088 (3)	0.15038 (2)	0.0253*
C8c1	0.89251 (10)	−0.5085 (3)	0.14032 (2)	0.0253*
C9c1	0.91490 (10)	−0.4949 (3)	0.12413 (2)	0.0253*
C10c1	0.88890 (10)	−0.6951 (3)	0.11415 (2)	0.0253*
C11c1	0.91121 (10)	−0.6827 (3)	0.09795 (2)	0.0253*
C12c1	0.88506 (10)	−0.8831 (3)	0.08801 (2)	0.0253*
C13c1	0.90711 (10)	−0.8707 (3)	0.07178 (2)	0.0253*
C14c1	0.88094 (10)	−1.0712 (3)	0.06184 (2)	0.0253*
C15c1	0.90292 (10)	−1.0586 (3)	0.04560 (2)	0.0253*
C16c1	0.87710 (12)	−1.2600 (3)	0.03568 (3)	0.0253*
H181a1	0.8100 (4)	−1.5309 (5)	0.48847 (8)	0.0507*
H182a1	0.85180 (19)	−1.3137 (5)	0.49490 (10)	0.0507*
H183a1	0.7929 (3)	−1.3790 (5)	0.50365 (5)	0.0507*
H171a1	0.73457 (19)	−1.2532 (5)	0.48147 (10)	0.0507*
H172a1	0.7770 (4)	−1.0370 (5)	0.48772 (8)	0.0507*
H161a1	0.84328 (19)	−1.1292 (5)	0.46850 (10)	0.0507*
H162a1	0.8012 (4)	−1.3466 (5)	0.46228 (8)	0.0507*
H151a1	0.72593 (19)	−1.0704 (5)	0.45515 (10)	0.0507*
H152a1	0.7681 (4)	−0.8531 (5)	0.46135 (8)	0.0507*
H141a1	0.83464 (19)	−0.9472 (5)	0.44214 (10)	0.0507*
H142a1	0.7921 (4)	−1.1630 (5)	0.43589 (8)	0.0507*
H131a1	0.71734 (19)	−0.8849 (5)	0.42885 (10)	0.0507*
H132a1	0.7596 (4)	−0.6688 (5)	0.43516 (8)	0.0507*
H121a1	0.82604 (19)	−0.7610 (5)	0.41586 (10)	0.0507*
H122a1	0.7832 (4)	−0.9753 (5)	0.40950 (8)	0.0507*
H111a1	0.70836 (19)	−0.6929 (5)	0.40303 (10)	0.0507*
H112a1	0.7520 (4)	−0.4798 (5)	0.40910 (8)	0.0507*
H101a1	0.8007 (3)	−0.7590 (5)	0.38557 (8)	0.0507*
H91a1	0.7291 (3)	−0.3504 (5)	0.38017 (8)	0.0507*
H81a1	0.8024 (2)	−0.5686 (5)	0.35851 (9)	0.0507*
H82a1	0.7345 (3)	−0.6535 (5)	0.35645 (9)	0.0507*
H71a1	0.7050 (2)	−0.2498 (5)	0.35321 (9)	0.0507*
H72a1	0.7731 (3)	−0.1678 (5)	0.35489 (9)	0.0507*
H61a1	0.7916 (2)	−0.3857 (5)	0.33205 (9)	0.0507*
H62a1	0.7232 (3)	−0.4654 (5)	0.33033 (9)	0.0507*
H51a1	0.6951 (2)	−0.0615 (5)	0.32703 (9)	0.0507*
H52a1	0.7635 (3)	0.0179 (5)	0.32874 (9)	0.0507*
H41a1	0.7816 (2)	−0.1976 (5)	0.30586 (9)	0.0507*
H42a1	0.7134 (3)	−0.2793 (5)	0.30417 (9)	0.0507*
H31a1	0.7528 (3)	0.2053 (5)	0.30254 (9)	0.0507*
H32a1	0.6846 (2)	0.1236 (5)	0.30085 (9)	0.0507*
H21a1	0.6906 (2)	0.0417 (5)	0.27622 (8)	0.0507*
H22a1	0.7482 (3)	−0.1224 (5)	0.27992 (10)	0.0507*
H111	0.8061 (2)	−0.1143 (5)	0.25852 (10)	0.0507*
H121	0.8322 (4)	0.1257 (5)	0.25101 (6)	0.0507*
H161b1	1.0116 (2)	−1.8395 (5)	0.47745 (9)	0.0507*
H162b1	0.9712 (4)	−1.6317 (5)	0.48444 (8)	0.0507*
H163b1	0.9524 (3)	−1.9095 (5)	0.48595 (7)	0.0507*
H151b1	0.9352 (4)	−1.9324 (5)	0.45853 (8)	0.0507*
H152b1	0.8949 (2)	−1.7243 (5)	0.46550 (9)	0.0507*
H141b1	0.9639 (4)	−1.4345 (5)	0.45851 (8)	0.0507*
H142b1	1.0041 (2)	−1.6426 (5)	0.45154 (9)	0.0507*
H131b1	0.9279 (4)	−1.7342 (5)	0.43254 (8)	0.0507*
H132b1	0.8876 (2)	−1.5265 (5)	0.43953 (9)	0.0507*
H121b1	0.9568 (4)	−1.2363 (5)	0.43277 (8)	0.0507*
H122b1	0.9970 (2)	−1.4439 (5)	0.42577 (9)	0.0507*
H111b1	0.8810 (2)	−1.3245 (5)	0.41359 (9)	0.0507*
H112b1	0.9213 (4)	−1.5324 (5)	0.40659 (8)	0.0507*
H101b1	0.9912 (2)	−1.2432 (5)	0.40019 (9)	0.0507*
H102b1	0.9512 (4)	−1.0354 (5)	0.40723 (8)	0.0507*
H91b1	0.9158 (4)	−1.3259 (5)	0.38078 (8)	0.0507*
H92b1	0.8759 (2)	−1.1171 (5)	0.38781 (9)	0.0507*
H81b1	0.9469 (4)	−0.8303 (5)	0.38181 (8)	0.0507*
H82b1	0.9870 (2)	−1.0386 (5)	0.37482 (9)	0.0507*
H71b1	0.9125 (4)	−1.1172 (5)	0.35511 (8)	0.0507*
H72b1	0.8724 (2)	−0.9087 (5)	0.36210 (10)	0.0507*
H61b1	0.9442 (4)	−0.6221 (5)	0.35643 (8)	0.0507*
H62b1	0.9842 (2)	−0.8306 (5)	0.34943 (10)	0.0507*
H51b1	0.9103 (4)	−0.9064 (5)	0.32958 (8)	0.0507*
H52b1	0.8698 (2)	−0.6997 (5)	0.33662 (10)	0.0507*
H41b1	0.9816 (2)	−0.6171 (5)	0.32410 (10)	0.0507*
H42b1	0.9409 (4)	−0.4105 (5)	0.33107 (8)	0.0507*
H31b1	0.86532 (19)	−0.5278 (5)	0.31116 (10)	0.0507*
H32b1	0.9156 (4)	−0.6830 (5)	0.30328 (7)	0.0507*
H21b1	0.97138 (19)	−0.3293 (5)	0.30048 (10)	0.0507*
H22b1	0.9195 (4)	−0.1764 (5)	0.30783 (7)	0.0507*
H211	0.8950 (4)	−0.2467 (5)	0.25719 (8)	0.0507*
H161c1	0.8889 (3)	−1.4152 (5)	0.04051 (8)	0.0507*
H162c1	0.83363 (19)	−1.2470 (5)	0.03498 (10)	0.0507*
H163c1	0.8918 (3)	−1.2501 (5)	0.02503 (5)	0.0507*
H151c1	0.94639 (19)	−1.0716 (5)	0.04625 (10)	0.0507*
H152c1	0.8912 (3)	−0.9036 (5)	0.04073 (8)	0.0507*
H141c1	0.83750 (19)	−1.0571 (5)	0.06119 (10)	0.0507*
H142c1	0.8925 (3)	−1.2266 (5)	0.06669 (8)	0.0507*
H131c1	0.95055 (19)	−0.8849 (5)	0.07245 (10)	0.0507*
H132c1	0.8956 (3)	−0.7152 (5)	0.06693 (8)	0.0507*
H121c1	0.84162 (19)	−0.8690 (5)	0.08735 (10)	0.0507*
H122c1	0.8966 (3)	−1.0385 (5)	0.09286 (8)	0.0507*
H111c1	0.8999 (3)	−0.5272 (5)	0.09309 (8)	0.0507*
H112c1	0.95464 (19)	−0.6974 (5)	0.09866 (10)	0.0507*
H101c1	0.9003 (3)	−0.8506 (5)	0.11900 (8)	0.0507*
H102c1	0.84546 (19)	−0.6808 (5)	0.11343 (10)	0.0507*
H91c1	0.9035 (3)	−0.3393 (5)	0.11930 (8)	0.0507*
H92c1	0.95834 (19)	−0.5090 (5)	0.12485 (10)	0.0507*
H81c1	0.84906 (19)	−0.4946 (5)	0.13959 (10)	0.0507*
H82c1	0.9039 (3)	−0.6643 (5)	0.14514 (8)	0.0507*
H71c1	0.96176 (19)	−0.3226 (5)	0.15113 (10)	0.0507*
H72c1	0.9069 (3)	−0.1529 (5)	0.14558 (8)	0.0507*
H61c1	0.85228 (19)	−0.3095 (5)	0.16578 (10)	0.0507*
H62c1	0.9071 (3)	−0.4796 (5)	0.17132 (8)	0.0507*
H51c1	0.96489 (19)	−0.1380 (5)	0.17742 (10)	0.0507*
H52c1	0.9099 (3)	0.0316 (5)	0.17193 (8)	0.0507*
H41c1	0.85541 (19)	−0.1276 (5)	0.19208 (10)	0.0507*
H42c1	0.9104 (3)	−0.2971 (5)	0.19757 (8)	0.0507*
H31c1	0.9188 (4)	0.2125 (5)	0.19744 (8)	0.0507*
H32c1	0.96707 (19)	0.0293 (5)	0.20525 (10)	0.0507*
H21c1	0.8967 (4)	−0.0927 (5)	0.22326 (8)	0.0507*
H22c1	0.85246 (19)	0.1110 (5)	0.21603 (10)	0.0507*
H311	0.9634 (3)	−0.0330 (5)	0.24791 (7)	0.0507*
H321	0.9607 (3)	0.1643 (5)	0.26169 (7)	0.0507*
O1a2	0.18954 (10)	0.7680 (3)	0.26253 (4)	0.0253*
C1a2	0.23039 (9)	0.9073 (2)	0.26927 (3)	0.0253*
C2a2	0.27411 (9)	0.7650 (3)	0.27895 (3)	0.0253*
O2a2	0.2324 (3)	1.1184 (3)	0.26769 (8)	0.0253*
C3a2	0.24458 (11)	0.5530 (3)	0.28597 (2)	0.0253*
C4a2	0.24367 (12)	0.5849 (3)	0.30343 (2)	0.0253*
C5a2	0.26073 (12)	0.3552 (3)	0.31166 (2)	0.0253*
C6a2	0.26044 (12)	0.3897 (3)	0.32912 (2)	0.0253*
C7a2	0.27643 (12)	0.1591 (3)	0.33737 (2)	0.0253*
C8a2	0.27802 (8)	0.1944 (3)	0.35483 (2)	0.0253*
C9a2	0.2636 (2)	−0.0343 (3)	0.36252 (2)	0.0253*
C10a2	0.2602 (3)	−0.0586 (3)	0.37761 (2)	0.0253*
C11a2	0.25554 (12)	−0.2896 (3)	0.38600 (2)	0.0253*
C12a2	0.28272 (8)	−0.2589 (3)	0.40235 (2)	0.0253*
C13a2	0.27452 (12)	−0.4819 (3)	0.41183 (2)	0.0253*
C14a2	0.28999 (8)	−0.4306 (3)	0.42888 (2)	0.0253*
C15a2	0.27888 (12)	−0.6480 (3)	0.43868 (2)	0.0253*
C16a2	0.29054 (13)	−0.5888 (3)	0.45579 (2)	0.0253*
C17a2	0.28315 (13)	−0.8086 (3)	0.46568 (2)	0.0253*
C18a2	0.29526 (13)	−0.7484 (4)	0.48276 (2)	0.0253*
C12	0.14357 (9)	0.8827 (3)	0.25278 (3)	0.0253*
C22	0.10142 (8)	0.7003 (3)	0.24621 (2)	0.0253*
O1b2	0.06128 (11)	0.6318 (3)	0.25790 (3)	0.0253*
C1b2	0.0683 (2)	0.4171 (3)	0.264108 (18)	0.0253*
C2b2	0.06606 (13)	0.4265 (3)	0.28144 (2)	0.0253*
O2b2	0.0764 (4)	0.2400 (4)	0.25684 (4)	0.0253*
C3b2	0.07406 (12)	0.1793 (3)	0.28826 (2)	0.0253*
C4b2	0.07159 (12)	0.1900 (3)	0.30580 (2)	0.0253*
C5b2	0.07973 (12)	−0.0562 (3)	0.31276 (2)	0.0253*
C6b2	0.07677 (12)	−0.0423 (3)	0.33028 (2)	0.0253*
C7b2	0.08533 (12)	−0.2865 (3)	0.33750 (2)	0.0253*
C8b2	0.08117 (8)	−0.2683 (3)	0.35498 (2)	0.0253*
C9b2	0.09013 (12)	−0.5103 (3)	0.36252 (2)	0.0253*
C10b2	0.08634 (12)	−0.4867 (3)	0.37997 (2)	0.0253*
C11b2	0.09576 (12)	−0.7256 (3)	0.38788 (2)	0.0253*
C12b2	0.09088 (8)	−0.6968 (3)	0.40527 (2)	0.0253*
C13b2	0.09980 (12)	−0.9337 (3)	0.41346 (2)	0.0253*
C14b2	0.09190 (8)	−0.9037 (3)	0.43072 (2)	0.0253*
C15b2	0.10362 (12)	−1.1374 (3)	0.43911 (2)	0.0253*
C16b2	0.09808 (12)	−1.1055 (4)	0.45646 (2)	0.0253*
C32	0.06795 (9)	0.7973 (3)	0.23214 (2)	0.0253*
O1c2	0.09355 (10)	0.7130 (4)	0.21808 (2)	0.0253*
C1c2	0.05699 (8)	0.6359 (3)	0.20663 (2)	0.0253*
C2c2	0.08339 (9)	0.4354 (3)	0.19806 (2)	0.0253*
O2c2	0.01178 (11)	0.7306 (4)	0.20265 (6)	0.0253*
C3c2	0.04745 (9)	0.3875 (3)	0.18301 (2)	0.0253*
C4c2	0.08384 (9)	0.2548 (3)	0.17171 (2)	0.0253*
C5c2	0.04707 (9)	0.2009 (3)	0.15688 (2)	0.0253*
C6c2	0.08284 (9)	0.0651 (3)	0.14558 (2)	0.0253*
C7c2	0.04558 (9)	0.0110 (3)	0.13083 (2)	0.0253*
C8c2	0.08110 (9)	−0.1233 (3)	0.11941 (2)	0.0253*
C9c2	0.04347 (9)	−0.1766 (3)	0.10472 (2)	0.0253*
C10c2	0.07865 (9)	−0.3109 (3)	0.09321 (2)	0.0253*
C11c2	0.04071 (9)	−0.3635 (3)	0.07855 (2)	0.0253*
C12c2	0.07551 (9)	−0.4978 (3)	0.06696 (2)	0.0253*
C13c2	0.03737 (9)	−0.5491 (3)	0.05231 (2)	0.0253*
C14c2	0.07200 (9)	−0.6831 (3)	0.04066 (2)	0.0253*
C15c2	0.03383 (9)	−0.7332 (3)	0.02600 (2)	0.0253*
C16c2	0.06853 (7)	−0.8666 (4)	0.01435 (3)	0.0253*
H181a2	0.3361 (2)	−0.6887 (5)	0.48449 (10)	0.0507*
H182a2	0.2674 (3)	−0.6233 (5)	0.48584 (9)	0.0507*
H183a2	0.2902 (3)	−0.8937 (5)	0.48918 (7)	0.0507*
H171a2	0.3111 (3)	−0.9337 (5)	0.46262 (9)	0.0507*
H172a2	0.2424 (2)	−0.8691 (5)	0.46399 (10)	0.0507*
H161a2	0.2624 (3)	−0.4643 (5)	0.45883 (9)	0.0507*
H162a2	0.3312 (2)	−0.5276 (5)	0.45756 (10)	0.0507*
H151a2	0.3053 (3)	−0.7793 (5)	0.43577 (9)	0.0507*
H152a2	0.23741 (19)	−0.6992 (5)	0.43676 (10)	0.0507*
H141a2	0.2655 (3)	−0.2962 (5)	0.43231 (9)	0.0507*
H142a2	0.33208 (19)	−0.3857 (5)	0.43026 (10)	0.0507*
H131a2	0.3005 (3)	−0.6097 (5)	0.40817 (9)	0.0507*
H132a2	0.23300 (19)	−0.5344 (5)	0.41047 (10)	0.0507*
H121a2	0.2642 (3)	−0.1211 (5)	0.40744 (8)	0.0507*
H122a2	0.32533 (19)	−0.2277 (5)	0.40176 (10)	0.0507*
H111a2	0.2774 (3)	−0.4117 (5)	0.38040 (7)	0.0507*
H112a2	0.21384 (19)	−0.3418 (5)	0.38638 (10)	0.0507*
H101a2	0.2550 (7)	0.0899 (5)	0.38374 (7)	0.0507*
H91a2	0.2664 (6)	−0.1826 (5)	0.35625 (7)	0.0507*
H81a2	0.2488 (2)	0.3174 (5)	0.35735 (9)	0.0507*
H82a2	0.3178 (2)	0.2475 (5)	0.35871 (9)	0.0507*
H71a2	0.3166 (2)	0.1121 (5)	0.33455 (9)	0.0507*
H72a2	0.2482 (3)	0.0316 (5)	0.33412 (9)	0.0507*
H61a2	0.2205 (2)	0.4365 (5)	0.33186 (9)	0.0507*
H62a2	0.2889 (3)	0.5165 (5)	0.33249 (9)	0.0507*
H51a2	0.3010 (2)	0.3112 (5)	0.30893 (9)	0.0507*
H52a2	0.2329 (3)	0.2262 (5)	0.30829 (9)	0.0507*
H41a2	0.2031 (2)	0.6270 (5)	0.30604 (9)	0.0507*
H42a2	0.2710 (3)	0.7147 (5)	0.30696 (9)	0.0507*
H31a2	0.20366 (19)	0.5398 (5)	0.28137 (9)	0.0507*
H32a2	0.2665 (3)	0.4053 (5)	0.28368 (9)	0.0507*
H21a2	0.3054 (2)	0.7079 (5)	0.27231 (7)	0.0507*
H22a2	0.2918 (3)	0.8666 (5)	0.28749 (6)	0.0507*
H112	0.1224 (3)	0.9986 (5)	0.25917 (7)	0.0507*
H122	0.1613 (3)	0.9685 (5)	0.24409 (6)	0.0507*
H161b2	0.1284 (2)	−0.9913 (5)	0.46065 (9)	0.0507*
H162b2	0.0585 (2)	−1.0425 (5)	0.45834 (9)	0.0507*
H163b2	0.1038 (3)	−1.2618 (5)	0.46181 (8)	0.0507*
H151b2	0.1439 (2)	−1.1926 (5)	0.43722 (9)	0.0507*
H152b2	0.0748 (2)	−1.2585 (5)	0.43505 (9)	0.0507*
H141b2	0.0511 (2)	−0.8516 (5)	0.43225 (9)	0.0507*
H142b2	0.1198 (3)	−0.7809 (5)	0.43505 (9)	0.0507*
H131b2	0.1401 (2)	−0.9931 (5)	0.41194 (10)	0.0507*
H132b2	0.0707 (2)	−1.0506 (5)	0.40899 (9)	0.0507*
H121b2	0.0514 (2)	−0.6336 (5)	0.40727 (9)	0.0507*
H122b2	0.1213 (2)	−0.5826 (5)	0.40940 (9)	0.0507*
H111b2	0.0655 (2)	−0.8401 (5)	0.38368 (9)	0.0507*
H112b2	0.1354 (2)	−0.7868 (5)	0.38584 (9)	0.0507*
H101b2	0.1169 (2)	−0.3732 (5)	0.38413 (9)	0.0507*
H102b2	0.0470 (2)	−0.4246 (5)	0.38221 (9)	0.0507*
H91b2	0.1293 (2)	−0.5737 (5)	0.36023 (9)	0.0507*
H92b2	0.0592 (2)	−0.6215 (5)	0.35829 (9)	0.0507*
H81b2	0.0419 (2)	−0.2060 (5)	0.35727 (9)	0.0507*
H82b2	0.1119 (2)	−0.1573 (5)	0.35933 (9)	0.0507*
H71b2	0.1246 (2)	−0.3491 (5)	0.33518 (9)	0.0507*
H72b2	0.0544 (2)	−0.3962 (5)	0.33309 (9)	0.0507*
H61b2	0.0379 (2)	0.0211 (5)	0.33280 (9)	0.0507*
H62b2	0.1080 (2)	0.0664 (5)	0.33463 (9)	0.0507*
H51b2	0.1186 (2)	−0.1204 (5)	0.31020 (9)	0.0507*
H52b2	0.0482 (2)	−0.1633 (5)	0.30836 (9)	0.0507*
H41b2	0.1032 (2)	0.2965 (5)	0.31020 (9)	0.0507*
H42b2	0.0329 (2)	0.2543 (5)	0.30846 (9)	0.0507*
H31b2	0.0423 (2)	0.0733 (5)	0.28384 (9)	0.0507*
H32b2	0.1127 (2)	0.1148 (5)	0.28558 (9)	0.0507*
H21b2	0.0979 (2)	0.5321 (5)	0.28585 (9)	0.0507*
H22b2	0.0275 (2)	0.4911 (5)	0.28416 (9)	0.0507*
H212	0.1237 (3)	0.5572 (5)	0.24313 (9)	0.0507*
H161c2	0.1023 (2)	−0.7676 (5)	0.01149 (9)	0.0507*
H162c2	0.0832 (3)	−1.0190 (5)	0.01906 (8)	0.0507*
H163c2	0.0429 (3)	−0.9010 (5)	0.00483 (6)	0.0507*
H151c2	0.0197 (3)	−0.5800 (5)	0.02131 (8)	0.0507*
H152c2	−0.0004 (2)	−0.8313 (5)	0.02869 (9)	0.0507*
H141c2	0.0861 (3)	−0.8364 (5)	0.04535 (8)	0.0507*
H142c2	0.1062 (2)	−0.5854 (5)	0.03796 (9)	0.0507*
H131c2	0.0231 (3)	−0.3962 (5)	0.04759 (8)	0.0507*
H132c2	0.0032 (2)	−0.6472 (5)	0.05503 (9)	0.0507*
H121c2	0.0896 (3)	−0.6507 (5)	0.07170 (8)	0.0507*
H122c2	0.1097 (2)	−0.4000 (5)	0.06425 (9)	0.0507*
H111c2	0.0066 (2)	−0.4618 (5)	0.08128 (9)	0.0507*
H112c2	0.0264 (3)	−0.2110 (5)	0.07379 (8)	0.0507*
H101c2	0.1128 (2)	−0.2124 (5)	0.09051 (9)	0.0507*
H102c2	0.0929 (3)	−0.4632 (5)	0.09801 (8)	0.0507*
H91c2	0.0094 (2)	−0.2750 (5)	0.10741 (9)	0.0507*
H92c2	0.0292 (3)	−0.0243 (5)	0.09992 (8)	0.0507*
H81c2	0.0953 (3)	−0.2754 (5)	0.12424 (8)	0.0507*
H82c2	0.1152 (2)	−0.0246 (5)	0.11674 (9)	0.0507*
H71c2	0.0313 (3)	0.1629 (5)	0.12598 (8)	0.0507*
H72c2	0.0114 (2)	−0.0877 (5)	0.13347 (9)	0.0507*
H61c2	0.0969 (3)	−0.0867 (5)	0.15048 (8)	0.0507*
H62c2	0.1171 (2)	0.1631 (5)	0.14294 (9)	0.0507*
H51c2	0.0333 (3)	0.3530 (5)	0.15197 (8)	0.0507*
H52c2	0.0126 (2)	0.1033 (5)	0.15944 (9)	0.0507*
H41c2	0.0981 (3)	0.1030 (5)	0.17657 (8)	0.0507*
H42c2	0.1179 (2)	0.3546 (5)	0.16919 (9)	0.0507*
H31c2	0.0127 (2)	0.2897 (5)	0.18527 (9)	0.0507*
H32c2	0.0342 (3)	0.5415 (5)	0.17827 (8)	0.0507*
H21c2	0.1241 (2)	0.4782 (5)	0.19566 (9)	0.0507*
H22c2	0.0842 (4)	0.2897 (5)	0.20468 (7)	0.0507*
H312	0.0692 (4)	0.9745 (4)	0.23241 (10)	0.0507*
H322	0.02651 (19)	0.7433 (5)	0.23211 (10)	0.0507*

Geometric parameters (Å, º) top

O1a1—C1a1	1.330 (13)	O1a2—C1a2	1.330 (3)
O1a1—C11	1.46 (2)	O1a2—C12	1.461 (3)
C1a1—O1a1	1.330 (13)	C1a2—O1a2	1.330 (3)
C1a1—C2a1	1.500 (3)	C1a2—C2a2	1.500 (3)
C1a1—O2a1	1.200 (3)	C1a2—O2a2	1.200 (2)
C2a1—C1a1	1.500 (3)	C2a2—C1a2	1.500 (3)
C2a1—C3a1	1.520 (3)	C2a2—C3a2	1.519 (3)
C2a1—H21a1	1.000 (5)	C2a2—H21a2	1.000 (6)
C2a1—H22a1	1.000 (4)	C2a2—H22a2	1.000 (5)
O2a1—C1a1	1.200 (3)	O2a2—C1a2	1.200 (2)
C3a1—C2a1	1.520 (3)	C3a2—C2a2	1.519 (3)
C3a1—C4a1	1.520 (2)	C3a2—C4a2	1.519 (3)
C3a1—H31a1	1.000 (5)	C3a2—H31a2	1.001 (5)
C3a1—H32a1	1.000 (5)	C3a2—H32a2	0.999 (5)
C4a1—C3a1	1.520 (2)	C4a2—C3a2	1.519 (3)
C4a1—C5a1	1.520 (3)	C4a2—C5a2	1.517 (2)
C4a1—H41a1	1.000 (5)	C4a2—H41a2	1.002 (6)
C4a1—H42a1	1.000 (5)	C4a2—H42a2	0.999 (5)
C5a1—C4a1	1.520 (3)	C5a2—C4a2	1.517 (2)
C5a1—C6a1	1.520 (2)	C5a2—C6a2	1.519 (3)
C5a1—H51a1	1.000 (5)	C5a2—H51a2	1.000 (6)
C5a1—H52a1	1.000 (5)	C5a2—H52a2	1.000 (5)
C6a1—C5a1	1.520 (2)	C6a2—C5a2	1.519 (3)
C6a1—C7a1	1.520 (3)	C6a2—C7a2	1.517 (2)
C6a1—H61a1	1.000 (5)	C6a2—H61a2	0.997 (6)
C6a1—H62a1	1.000 (5)	C6a2—H62a2	1.001 (5)
C7a1—C6a1	1.520 (3)	C7a2—C6a2	1.517 (2)
C7a1—C8a1	1.521 (2)	C7a2—C8a2	1.518 (3)
C7a1—H71a1	1.000 (5)	C7a2—H71a2	1.005 (6)
C7a1—H72a1	1.000 (5)	C7a2—H72a2	0.998 (5)
C8a1—C7a1	1.521 (2)	C8a2—C7a2	1.518 (3)
C8a1—C9a1	1.500 (3)	C8a2—C9a2	1.497 (3)
C8a1—H81a1	1.000 (5)	C8a2—H81a2	0.999 (5)
C8a1—H82a1	1.000 (5)	C8a2—H82a2	1.001 (5)
C9a1—C8a1	1.500 (3)	C9a2—C8a2	1.497 (3)
C9a1—C10a1	1.320 (3)	C9a2—C10a2	1.316 (3)
C9a1—H91a1	1.000 (6)	C9a2—H91a2	1.000 (5)
C10a1—C9a1	1.320 (3)	C10a2—C9a2	1.316 (3)
C10a1—C11a1	1.500 (3)	C10a2—C11a2	1.498 (2)
C10a1—H101a1	1.000 (5)	C10a2—H101a2	1.001 (5)
C11a1—C10a1	1.500 (3)	C11a2—C10a2	1.498 (2)
C11a1—C12a1	1.520 (3)	C11a2—C12a2	1.517 (3)
C11a1—H111a1	1.000 (5)	C11a2—H111a2	0.995 (6)
C11a1—H112a1	1.000 (4)	C11a2—H112a2	1.005 (5)
C12a1—C11a1	1.520 (3)	C12a2—C11a2	1.517 (3)
C12a1—C13a1	1.521 (3)	C12a2—C13a2	1.518 (2)
C12a1—H121a1	1.000 (5)	C12a2—H121a2	1.001 (5)
C12a1—H122a1	1.000 (4)	C12a2—H122a2	0.999 (5)
C13a1—C12a1	1.521 (3)	C13a2—C12a2	1.518 (2)
C13a1—C14a1	1.521 (3)	C13a2—C14a2	1.520 (3)
C13a1—H131a1	1.000 (5)	C13a2—H131a2	1.000 (5)
C13a1—H132a1	1.000 (4)	C13a2—H132a2	0.999 (5)
C14a1—C13a1	1.521 (3)	C14a2—C13a2	1.520 (3)
C14a1—C15a1	1.521 (3)	C14a2—C15a2	1.520 (2)
C14a1—H141a1	1.000 (5)	C14a2—H141a2	1.000 (5)
C14a1—H142a1	1.000 (4)	C14a2—H142a2	1.000 (5)
C15a1—C14a1	1.521 (3)	C15a2—C14a2	1.520 (2)
C15a1—C16a1	1.521 (3)	C15a2—C16a2	1.521 (3)
C15a1—H151a1	1.000 (5)	C15a2—H151a2	1.000 (5)
C15a1—H152a1	1.000 (4)	C15a2—H152a2	1.000 (5)
C16a1—C15a1	1.521 (3)	C16a2—C15a2	1.521 (3)
C16a1—C17a1	1.521 (3)	C16a2—C17a2	1.520 (2)
C16a1—H161a1	1.000 (5)	C16a2—H161a2	1.000 (5)
C16a1—H162a1	1.000 (4)	C16a2—H162a2	1.000 (5)
C17a1—C16a1	1.521 (3)	C17a2—C16a2	1.520 (2)
C17a1—C18a1	1.520 (3)	C17a2—C18a2	1.521 (3)
C17a1—H171a1	1.000 (5)	C17a2—H171a2	1.000 (5)
C17a1—H172a1	1.000 (4)	C17a2—H172a2	1.000 (5)
C18a1—C17a1	1.520 (3)	C18a2—C17a2	1.521 (3)
C18a1—H181a1	1.000 (4)	C18a2—H181a2	1.000 (5)
C18a1—H182a1	1.000 (5)	C18a2—H182a2	1.000 (5)
C18a1—H183a1	1.000 (6)	C18a2—H183a2	1.000 (5)
C11—O1a1	1.46 (2)	C12—O1a2	1.461 (3)
C11—C21	1.501 (3)	C12—C22	1.501 (3)
C11—H111	1.000 (5)	C12—H112	1.000 (6)
C11—H121	1.000 (5)	C12—H122	1.000 (6)
C21—C11	1.501 (3)	C22—C12	1.501 (3)
C21—O1b1	1.461 (3)	C22—O1b2	1.460 (3)
C21—C31	1.500 (3)	C22—C32	1.500 (3)
C21—H211	1.000 (4)	C22—H212	1.000 (5)
O1b1—C21	1.461 (3)	O1b2—C22	1.460 (3)
O1b1—C1b1	1.331 (3)	O1b2—C1b2	1.330 (2)
C1b1—O1b1	1.331 (3)	C1b2—O1b2	1.330 (2)
C1b1—C2b1	1.501 (3)	C1b2—C2b2	1.500 (2)
C1b1—O2b1	1.200 (4)	C1b2—O2b2	1.200 (3)
C2b1—C1b1	1.501 (3)	C2b2—C1b2	1.500 (2)
C2b1—C3b1	1.520 (3)	C2b2—C3b2	1.520 (2)
C2b1—H21b1	1.000 (5)	C2b2—H21b2	1.000 (5)
C2b1—H22b1	1.000 (5)	C2b2—H22b2	1.000 (6)
O2b1—C1b1	1.200 (4)	O2b2—C1b2	1.200 (3)
C3b1—C2b1	1.520 (3)	C3b2—C2b2	1.520 (2)
C3b1—C4b1	1.520 (3)	C3b2—C4b2	1.520 (3)
C3b1—H31b1	1.000 (5)	C3b2—H31b2	1.000 (5)
C3b1—H32b1	1.000 (5)	C3b2—H32b2	1.000 (6)
C4b1—C3b1	1.520 (3)	C4b2—C3b2	1.520 (3)
C4b1—C5b1	1.520 (3)	C4b2—C5b2	1.520 (2)
C4b1—H41b1	1.000 (5)	C4b2—H41b2	1.000 (5)
C4b1—H42b1	1.000 (4)	C4b2—H42b2	1.000 (6)
C5b1—C4b1	1.520 (3)	C5b2—C4b2	1.520 (2)
C5b1—C6b1	1.520 (3)	C5b2—C6b2	1.519 (3)
C5b1—H51b1	1.000 (4)	C5b2—H51b2	1.000 (6)
C5b1—H52b1	1.000 (5)	C5b2—H52b2	1.000 (5)
C6b1—C5b1	1.520 (3)	C6b2—C5b2	1.519 (3)
C6b1—C7b1	1.521 (3)	C6b2—C7b2	1.520 (2)
C6b1—H61b1	1.000 (4)	C6b2—H61b2	1.000 (5)
C6b1—H62b1	1.000 (5)	C6b2—H62b2	1.000 (5)
C7b1—C6b1	1.521 (3)	C7b2—C6b2	1.520 (2)
C7b1—C8b1	1.520 (3)	C7b2—C8b2	1.520 (3)
C7b1—H71b1	1.000 (4)	C7b2—H71b2	1.000 (5)
C7b1—H72b1	1.000 (5)	C7b2—H72b2	1.000 (5)
C8b1—C7b1	1.520 (3)	C8b2—C7b2	1.520 (3)
C8b1—C9b1	1.520 (3)	C8b2—C9b2	1.520 (2)
C8b1—H81b1	1.000 (4)	C8b2—H81b2	0.999 (5)
C8b1—H82b1	1.000 (5)	C8b2—H82b2	1.000 (5)
C9b1—C8b1	1.520 (3)	C9b2—C8b2	1.520 (2)
C9b1—C10b1	1.520 (3)	C9b2—C10b2	1.520 (3)
C9b1—H91b1	1.000 (4)	C9b2—H91b2	1.000 (5)
C9b1—H92b1	1.000 (5)	C9b2—H92b2	1.000 (5)
C10b1—C9b1	1.520 (3)	C10b2—C9b2	1.520 (3)
C10b1—C11b1	1.520 (3)	C10b2—C11b2	1.520 (2)
C10b1—H101b1	1.000 (5)	C10b2—H101b2	1.000 (5)
C10b1—H102b1	1.000 (4)	C10b2—H102b2	1.000 (5)
C11b1—C10b1	1.520 (3)	C11b2—C10b2	1.520 (2)
C11b1—C12b1	1.521 (3)	C11b2—C12b2	1.520 (3)
C11b1—H111b1	1.000 (5)	C11b2—H111b2	1.000 (5)
C11b1—H112b1	1.000 (4)	C11b2—H112b2	1.000 (5)
C12b1—C11b1	1.521 (3)	C12b2—C11b2	1.520 (3)
C12b1—C13b1	1.521 (3)	C12b2—C13b2	1.520 (2)
C12b1—H121b1	1.000 (4)	C12b2—H121b2	1.000 (5)
C12b1—H122b1	1.000 (5)	C12b2—H122b2	1.000 (5)
C13b1—C12b1	1.521 (3)	C13b2—C12b2	1.520 (2)
C13b1—C14b1	1.521 (3)	C13b2—C14b2	1.521 (3)
C13b1—H131b1	1.000 (4)	C13b2—H131b2	1.000 (5)
C13b1—H132b1	1.000 (5)	C13b2—H132b2	1.000 (5)
C14b1—C13b1	1.521 (3)	C14b2—C13b2	1.521 (3)
C14b1—C15b1	1.521 (3)	C14b2—C15b2	1.520 (2)
C14b1—H141b1	1.000 (4)	C14b2—H141b2	1.000 (5)
C14b1—H142b1	1.000 (5)	C14b2—H142b2	1.000 (5)
C15b1—C14b1	1.521 (3)	C15b2—C14b2	1.520 (2)
C15b1—C16b1	1.521 (3)	C15b2—C16b2	1.520 (3)
C15b1—H151b1	1.000 (4)	C15b2—H151b2	1.000 (5)
C15b1—H152b1	1.000 (5)	C15b2—H152b2	1.000 (5)
C16b1—C15b1	1.521 (3)	C16b2—C15b2	1.520 (3)
C16b1—H161b1	1.000 (5)	C16b2—H161b2	1.000 (5)
C16b1—H162b1	1.000 (4)	C16b2—H162b2	1.000 (5)
C16b1—H163b1	1.000 (5)	C16b2—H163b2	1.000 (4)
C31—C21	1.500 (3)	C32—C22	1.500 (3)
C31—O1c1	1.460 (3)	C32—O1c2	1.460 (3)
C31—H311	1.000 (6)	C32—H312	1.000 (3)
C31—H321	1.000 (5)	C32—H322	1.000 (5)
O1c1—C31	1.460 (3)	O1c2—C32	1.460 (3)
O1c1—C1c1	1.330 (3)	O1c2—C1c2	1.330 (3)
C1c1—O1c1	1.330 (3)	C1c2—O1c2	1.330 (3)
C1c1—C2c1	1.500 (3)	C1c2—C2c2	1.500 (3)
C1c1—O2c1	1.200 (3)	C1c2—O2c2	1.200 (3)
C2c1—C1c1	1.500 (3)	C2c2—C1c2	1.500 (3)
C2c1—C3c1	1.520 (3)	C2c2—C3c2	1.520 (3)
C2c1—H21c1	1.000 (4)	C2c2—H21c2	1.000 (5)
C2c1—H22c1	1.000 (5)	C2c2—H22c2	1.000 (4)
O2c1—C1c1	1.200 (3)	O2c2—C1c2	1.200 (3)
C3c1—C2c1	1.520 (3)	C3c2—C2c2	1.520 (3)
C3c1—C4c1	1.520 (3)	C3c2—C4c2	1.520 (3)
C3c1—H31c1	1.000 (4)	C3c2—H31c2	1.000 (5)
C3c1—H32c1	1.000 (5)	C3c2—H32c2	1.000 (5)
C4c1—C3c1	1.520 (3)	C4c2—C3c2	1.520 (3)
C4c1—C5c1	1.520 (3)	C4c2—C5c2	1.520 (3)
C4c1—H41c1	1.000 (5)	C4c2—H41c2	1.000 (5)
C4c1—H42c1	1.000 (4)	C4c2—H42c2	1.000 (5)
C5c1—C4c1	1.520 (3)	C5c2—C4c2	1.520 (3)
C5c1—C6c1	1.520 (3)	C5c2—C6c2	1.520 (3)
C5c1—H51c1	1.000 (5)	C5c2—H51c2	1.000 (5)
C5c1—H52c1	1.000 (4)	C5c2—H52c2	1.000 (5)
C6c1—C5c1	1.520 (3)	C6c2—C5c2	1.520 (3)
C6c1—C7c1	1.520 (3)	C6c2—C7c2	1.520 (3)
C6c1—H61c1	1.000 (5)	C6c2—H61c2	1.000 (5)
C6c1—H62c1	1.000 (4)	C6c2—H62c2	1.000 (5)
C7c1—C6c1	1.520 (3)	C7c2—C6c2	1.520 (3)
C7c1—C8c1	1.520 (3)	C7c2—C8c2	1.520 (3)
C7c1—H71c1	1.000 (5)	C7c2—H71c2	1.000 (5)
C7c1—H72c1	1.000 (4)	C7c2—H72c2	1.000 (5)
C8c1—C7c1	1.520 (3)	C8c2—C7c2	1.520 (3)
C8c1—C9c1	1.520 (3)	C8c2—C9c2	1.520 (3)
C8c1—H81c1	1.000 (5)	C8c2—H81c2	1.000 (5)
C8c1—H82c1	1.000 (4)	C8c2—H82c2	1.000 (5)
C9c1—C8c1	1.520 (3)	C9c2—C8c2	1.520 (3)
C9c1—C10c1	1.520 (3)	C9c2—C10c2	1.520 (3)
C9c1—H91c1	1.000 (4)	C9c2—H91c2	1.000 (5)
C9c1—H92c1	1.000 (5)	C9c2—H92c2	1.000 (5)
C10c1—C9c1	1.520 (3)	C10c2—C9c2	1.520 (3)
C10c1—C11c1	1.520 (3)	C10c2—C11c2	1.521 (3)
C10c1—H101c1	1.000 (4)	C10c2—H101c2	1.000 (5)
C10c1—H102c1	1.000 (5)	C10c2—H102c2	1.000 (5)
C11c1—C10c1	1.520 (3)	C11c2—C10c2	1.521 (3)
C11c1—C12c1	1.520 (3)	C11c2—C12c2	1.521 (3)
C11c1—H111c1	1.000 (4)	C11c2—H111c2	1.000 (5)
C11c1—H112c1	1.000 (5)	C11c2—H112c2	1.000 (5)
C12c1—C11c1	1.520 (3)	C12c2—C11c2	1.521 (3)
C12c1—C13c1	1.520 (3)	C12c2—C13c2	1.521 (3)
C12c1—H121c1	1.000 (5)	C12c2—H121c2	1.000 (5)
C12c1—H122c1	1.000 (4)	C12c2—H122c2	1.000 (5)
C13c1—C12c1	1.520 (3)	C13c2—C12c2	1.521 (3)
C13c1—C14c1	1.520 (3)	C13c2—C14c2	1.521 (3)
C13c1—H131c1	1.000 (5)	C13c2—H131c2	1.000 (5)
C13c1—H132c1	1.000 (4)	C13c2—H132c2	1.000 (5)
C14c1—C13c1	1.520 (3)	C14c2—C13c2	1.521 (3)
C14c1—C15c1	1.521 (3)	C14c2—C15c2	1.521 (3)
C14c1—H141c1	1.000 (5)	C14c2—H141c2	1.000 (5)
C14c1—H142c1	1.000 (4)	C14c2—H142c2	1.000 (5)
C15c1—C14c1	1.521 (3)	C15c2—C14c2	1.521 (3)
C15c1—C16c1	1.520 (3)	C15c2—C16c2	1.520 (3)
C15c1—H151c1	1.000 (5)	C15c2—H151c2	1.000 (5)
C15c1—H152c1	1.000 (4)	C15c2—H152c2	1.000 (5)
C16c1—C15c1	1.520 (3)	C16c2—C15c2	1.520 (3)
C16c1—H161c1	1.000 (5)	C16c2—H161c2	1.000 (5)
C16c1—H162c1	1.000 (5)	C16c2—H162c2	1.000 (5)
C16c1—H163c1	1.000 (6)	C16c2—H163c2	1.000 (6)
H181a1—C18a1	1.000 (4)	H181a2—C18a2	1.000 (5)
H182a1—C18a1	1.000 (5)	H182a2—C18a2	1.000 (5)
H183a1—C18a1	1.000 (6)	H183a2—C18a2	1.000 (5)
H171a1—C17a1	1.000 (5)	H171a2—C17a2	1.000 (5)
H172a1—C17a1	1.000 (4)	H172a2—C17a2	1.000 (5)
H161a1—C16a1	1.000 (5)	H161a2—C16a2	1.000 (5)
H162a1—C16a1	1.000 (4)	H162a2—C16a2	1.000 (5)
H151a1—C15a1	1.000 (5)	H151a2—C15a2	1.000 (5)
H152a1—C15a1	1.000 (4)	H152a2—C15a2	1.000 (5)
H141a1—C14a1	1.000 (5)	H141a2—C14a2	1.000 (5)
H142a1—C14a1	1.000 (4)	H142a2—C14a2	1.000 (5)
H131a1—C13a1	1.000 (5)	H131a2—C13a2	1.000 (5)
H132a1—C13a1	1.000 (4)	H132a2—C13a2	0.999 (5)
H121a1—C12a1	1.000 (5)	H121a2—C12a2	1.001 (5)
H122a1—C12a1	1.000 (4)	H122a2—C12a2	0.999 (5)
H111a1—C11a1	1.000 (5)	H111a2—C11a2	0.995 (6)
H112a1—C11a1	1.000 (4)	H112a2—C11a2	1.005 (5)
H101a1—C10a1	1.000 (5)	H101a2—C10a2	1.001 (5)
H91a1—C9a1	1.000 (6)	H91a2—C9a2	1.000 (5)
H81a1—C8a1	1.000 (5)	H81a2—C8a2	0.999 (5)
H82a1—C8a1	1.000 (5)	H82a2—C8a2	1.001 (5)
H71a1—C7a1	1.000 (5)	H71a2—C7a2	1.005 (6)
H72a1—C7a1	1.000 (5)	H72a2—C7a2	0.998 (5)
H61a1—C6a1	1.000 (5)	H61a2—C6a2	0.997 (6)
H62a1—C6a1	1.000 (5)	H62a2—C6a2	1.001 (5)
H51a1—C5a1	1.000 (5)	H51a2—C5a2	1.000 (6)
H52a1—C5a1	1.000 (5)	H52a2—C5a2	1.000 (5)
H41a1—C4a1	1.000 (5)	H41a2—C4a2	1.002 (6)
H42a1—C4a1	1.000 (5)	H42a2—C4a2	0.999 (5)
H31a1—C3a1	1.000 (5)	H31a2—C3a2	1.001 (5)
H32a1—C3a1	1.000 (5)	H32a2—C3a2	0.999 (5)
H21a1—C2a1	1.000 (5)	H21a2—C2a2	1.000 (6)
H22a1—C2a1	1.000 (4)	H22a2—C2a2	1.000 (5)
H111—C11	1.000 (5)	H112—C12	1.000 (6)
H121—C11	1.000 (5)	H122—C12	1.000 (6)
H161b1—C16b1	1.000 (5)	H161b2—C16b2	1.000 (5)
H162b1—C16b1	1.000 (4)	H162b2—C16b2	1.000 (5)
H163b1—C16b1	1.000 (5)	H163b2—C16b2	1.000 (4)
H151b1—C15b1	1.000 (4)	H151b2—C15b2	1.000 (5)
H152b1—C15b1	1.000 (5)	H152b2—C15b2	1.000 (5)
H141b1—C14b1	1.000 (4)	H141b2—C14b2	1.000 (5)
H142b1—C14b1	1.000 (5)	H142b2—C14b2	1.000 (5)
H131b1—C13b1	1.000 (4)	H131b2—C13b2	1.000 (5)
H132b1—C13b1	1.000 (5)	H132b2—C13b2	1.000 (5)
H121b1—C12b1	1.000 (4)	H121b2—C12b2	1.000 (5)
H122b1—C12b1	1.000 (5)	H122b2—C12b2	1.000 (5)
H111b1—C11b1	1.000 (5)	H111b2—C11b2	1.000 (5)
H112b1—C11b1	1.000 (4)	H112b2—C11b2	1.000 (5)
H101b1—C10b1	1.000 (5)	H101b2—C10b2	1.000 (5)
H102b1—C10b1	1.000 (4)	H102b2—C10b2	1.000 (5)
H91b1—C9b1	1.000 (4)	H91b2—C9b2	1.000 (5)
H92b1—C9b1	1.000 (5)	H92b2—C9b2	1.000 (5)
H81b1—C8b1	1.000 (4)	H81b2—C8b2	0.999 (5)
H82b1—C8b1	1.000 (5)	H82b2—C8b2	1.000 (5)
H71b1—C7b1	1.000 (4)	H71b2—C7b2	1.000 (5)
H72b1—C7b1	1.000 (5)	H72b2—C7b2	1.000 (5)
H61b1—C6b1	1.000 (4)	H61b2—C6b2	1.000 (5)
H62b1—C6b1	1.000 (5)	H62b2—C6b2	1.000 (5)
H51b1—C5b1	1.000 (4)	H51b2—C5b2	1.000 (6)
H52b1—C5b1	1.000 (5)	H52b2—C5b2	1.000 (5)
H41b1—C4b1	1.000 (5)	H41b2—C4b2	1.000 (5)
H42b1—C4b1	1.000 (4)	H42b2—C4b2	1.000 (6)
H31b1—C3b1	1.000 (5)	H31b2—C3b2	1.000 (5)
H32b1—C3b1	1.000 (5)	H32b2—C3b2	1.000 (6)
H21b1—C2b1	1.000 (5)	H21b2—C2b2	1.000 (5)
H22b1—C2b1	1.000 (5)	H22b2—C2b2	1.000 (6)
H211—C21	1.000 (4)	H212—C22	1.000 (5)
H161c1—C16c1	1.000 (5)	H161c2—C16c2	1.000 (5)
H162c1—C16c1	1.000 (5)	H162c2—C16c2	1.000 (5)
H163c1—C16c1	1.000 (6)	H163c2—C16c2	1.000 (6)
H151c1—C15c1	1.000 (5)	H151c2—C15c2	1.000 (5)
H152c1—C15c1	1.000 (4)	H152c2—C15c2	1.000 (5)
H141c1—C14c1	1.000 (5)	H141c2—C14c2	1.000 (5)
H142c1—C14c1	1.000 (4)	H142c2—C14c2	1.000 (5)
H131c1—C13c1	1.000 (5)	H131c2—C13c2	1.000 (5)
H132c1—C13c1	1.000 (4)	H132c2—C13c2	1.000 (5)
H121c1—C12c1	1.000 (5)	H121c2—C12c2	1.000 (5)
H122c1—C12c1	1.000 (4)	H122c2—C12c2	1.000 (5)
H111c1—C11c1	1.000 (4)	H111c2—C11c2	1.000 (5)
H112c1—C11c1	1.000 (5)	H112c2—C11c2	1.000 (5)
H101c1—C10c1	1.000 (4)	H101c2—C10c2	1.000 (5)
H102c1—C10c1	1.000 (5)	H102c2—C10c2	1.000 (5)
H91c1—C9c1	1.000 (4)	H91c2—C9c2	1.000 (5)
H92c1—C9c1	1.000 (5)	H92c2—C9c2	1.000 (5)
H81c1—C8c1	1.000 (5)	H81c2—C8c2	1.000 (5)
H82c1—C8c1	1.000 (4)	H82c2—C8c2	1.000 (5)
H71c1—C7c1	1.000 (5)	H71c2—C7c2	1.000 (5)
H72c1—C7c1	1.000 (4)	H72c2—C7c2	1.000 (5)
H61c1—C6c1	1.000 (5)	H61c2—C6c2	1.000 (5)
H62c1—C6c1	1.000 (4)	H62c2—C6c2	1.000 (5)
H51c1—C5c1	1.000 (5)	H51c2—C5c2	1.000 (5)
H52c1—C5c1	1.000 (4)	H52c2—C5c2	1.000 (5)
H41c1—C4c1	1.000 (5)	H41c2—C4c2	1.000 (5)
H42c1—C4c1	1.000 (4)	H42c2—C4c2	1.000 (5)
H31c1—C3c1	1.000 (4)	H31c2—C3c2	1.000 (5)
H32c1—C3c1	1.000 (5)	H32c2—C3c2	1.000 (5)
H21c1—C2c1	1.000 (4)	H21c2—C2c2	1.000 (5)
H22c1—C2c1	1.000 (5)	H22c2—C2c2	1.000 (4)
H311—C31	1.000 (6)	H312—C32	1.000 (3)
H321—C31	1.000 (5)	H322—C32	1.000 (5)

C1a1—O1a1—C11	117.1 (6)	C1a2—O1a2—C12	117.15 (16)
O1a1—C1a1—C2a1	111.0 (16)	O1a2—C1a2—C2a2	110.99 (15)
O1a1—C1a1—O2a1	124.5 (16)	O1a2—C1a2—O2a2	124.5 (4)
C2a1—C1a1—O2a1	124.5 (3)	C2a2—C1a2—O2a2	124.5 (4)
C1a1—C2a1—C3a1	109.99 (18)	C1a2—C2a2—C3a2	110.04 (17)
C1a1—C2a1—H21a1	109.4 (3)	C1a2—C2a2—H21a2	109.5 (4)
C1a1—C2a1—H22a1	109.4 (4)	C1a2—C2a2—H22a2	109.4 (3)
C3a1—C2a1—H21a1	109.4 (4)	C3a2—C2a2—H21a2	109.3 (2)
C3a1—C2a1—H22a1	109.4 (5)	C3a2—C2a2—H22a2	109.2 (3)
H21a1—C2a1—H22a1	109.4 (5)	H21a2—C2a2—H22a2	109.4 (5)
C2a1—C3a1—C4a1	109.99 (15)	C2a2—C3a2—C4a2	109.61 (16)
C2a1—C3a1—H31a1	109.4 (5)	C2a2—C3a2—H31a2	109.4 (3)
C2a1—C3a1—H32a1	109.4 (5)	C2a2—C3a2—H32a2	109.5 (4)
C4a1—C3a1—H31a1	109.4 (4)	C4a2—C3a2—H31a2	109.4 (5)
C4a1—C3a1—H32a1	109.4 (4)	C4a2—C3a2—H32a2	109.4 (5)
H31a1—C3a1—H32a1	109.4 (4)	H31a2—C3a2—H32a2	109.5 (4)
C3a1—C4a1—C5a1	109.98 (15)	C3a2—C4a2—C5a2	110.11 (15)
C3a1—C4a1—H41a1	109.4 (4)	C3a2—C4a2—H41a2	108.7 (5)
C3a1—C4a1—H42a1	109.3 (4)	C3a2—C4a2—H42a2	110.0 (5)
C5a1—C4a1—H41a1	109.4 (5)	C5a2—C4a2—H41a2	108.4 (3)
C5a1—C4a1—H42a1	109.4 (5)	C5a2—C4a2—H42a2	110.1 (4)
H41a1—C4a1—H42a1	109.4 (4)	H41a2—C4a2—H42a2	109.5 (4)
C4a1—C5a1—C6a1	110.00 (15)	C4a2—C5a2—C6a2	109.74 (14)
C4a1—C5a1—H51a1	109.4 (5)	C4a2—C5a2—H51a2	108.5 (3)
C4a1—C5a1—H52a1	109.3 (5)	C4a2—C5a2—H52a2	110.1 (4)
C6a1—C5a1—H51a1	109.4 (4)	C6a2—C5a2—H51a2	109.0 (5)
C6a1—C5a1—H52a1	109.3 (4)	C6a2—C5a2—H52a2	109.9 (5)
H51a1—C5a1—H52a1	109.4 (4)	H51a2—C5a2—H52a2	109.6 (4)
C5a1—C6a1—C7a1	109.98 (15)	C5a2—C6a2—C7a2	109.88 (14)
C5a1—C6a1—H61a1	109.3 (4)	C5a2—C6a2—H61a2	109.2 (5)
C5a1—C6a1—H62a1	109.4 (4)	C5a2—C6a2—H62a2	109.7 (5)
C7a1—C6a1—H61a1	109.4 (5)	C7a2—C6a2—H61a2	108.4 (4)
C7a1—C6a1—H62a1	109.4 (5)	C7a2—C6a2—H62a2	109.9 (4)
H61a1—C6a1—H62a1	109.4 (4)	H61a2—C6a2—H62a2	109.7 (4)
C6a1—C7a1—C8a1	110.15 (15)	C6a2—C7a2—C8a2	110.11 (14)
C6a1—C7a1—H71a1	109.4 (5)	C6a2—C7a2—H71a2	108.2 (3)
C6a1—C7a1—H72a1	109.3 (5)	C6a2—C7a2—H72a2	110.6 (4)
C8a1—C7a1—H71a1	109.3 (4)	C8a2—C7a2—H71a2	108.0 (5)
C8a1—C7a1—H72a1	109.3 (4)	C8a2—C7a2—H72a2	110.4 (5)
H71a1—C7a1—H72a1	109.3 (4)	H71a2—C7a2—H72a2	109.5 (4)
C7a1—C8a1—C9a1	109.79 (15)	C7a2—C8a2—C9a2	109.54 (14)
C7a1—C8a1—H81a1	109.5 (4)	C7a2—C8a2—H81a2	109.3 (5)
C7a1—C8a1—H82a1	109.4 (4)	C7a2—C8a2—H82a2	109.7 (5)
C9a1—C8a1—H81a1	109.4 (5)	C9a2—C8a2—H81a2	109.3 (4)
C9a1—C8a1—H82a1	109.4 (5)	C9a2—C8a2—H82a2	109.5 (4)
H81a1—C8a1—H82a1	109.4 (4)	H81a2—C8a2—H82a2	109.5 (4)
C8a1—C9a1—C10a1	125.3 (2)	C8a2—C9a2—C10a2	123.79 (17)
C8a1—C9a1—H91a1	117.0 (4)	C8a2—C9a2—H91a2	117.2 (5)
C10a1—C9a1—H91a1	117.0 (4)	C10a2—C9a2—H91a2	117.2 (4)
C9a1—C10a1—C11a1	124.5 (2)	C9a2—C10a2—C11a2	125.38 (16)
C9a1—C10a1—H101a1	117.1 (4)	C9a2—C10a2—H101a2	116.8 (4)
C11a1—C10a1—H101a1	117.1 (4)	C11a2—C10a2—H101a2	117.3 (4)
C10a1—C11a1—C12a1	110.43 (17)	C10a2—C11a2—C12a2	108.20 (17)
C10a1—C11a1—H111a1	109.3 (5)	C10a2—C11a2—H111a2	108.3 (4)
C10a1—C11a1—H112a1	109.3 (4)	C10a2—C11a2—H112a2	111.6 (4)
C12a1—C11a1—H111a1	109.3 (4)	C12a2—C11a2—H111a2	109.8 (4)
C12a1—C11a1—H112a1	109.3 (4)	C12a2—C11a2—H112a2	110.0 (5)
H111a1—C11a1—H112a1	109.3 (6)	H111a2—C11a2—H112a2	109.0 (5)
C11a1—C12a1—C13a1	109.68 (16)	C11a2—C12a2—C13a2	110.38 (14)
C11a1—C12a1—H121a1	109.4 (4)	C11a2—C12a2—H121a2	109.5 (4)
C11a1—C12a1—H122a1	109.4 (4)	C11a2—C12a2—H122a2	108.8 (5)
C13a1—C12a1—H121a1	109.5 (5)	C13a2—C12a2—H121a2	109.7 (4)
C13a1—C12a1—H122a1	109.4 (4)	C13a2—C12a2—H122a2	109.2 (3)
H121a1—C12a1—H122a1	109.4 (6)	H121a2—C12a2—H122a2	109.3 (5)
C12a1—C13a1—C14a1	110.30 (16)	C12a2—C13a2—C14a2	109.51 (14)
C12a1—C13a1—H131a1	109.3 (5)	C12a2—C13a2—H131a2	109.3 (4)
C12a1—C13a1—H132a1	109.3 (4)	C12a2—C13a2—H132a2	109.4 (4)
C14a1—C13a1—H131a1	109.3 (4)	C14a2—C13a2—H131a2	109.5 (4)
C14a1—C13a1—H132a1	109.4 (4)	C14a2—C13a2—H132a2	109.5 (5)
H131a1—C13a1—H132a1	109.3 (6)	H131a2—C13a2—H132a2	109.6 (4)
C13a1—C14a1—C15a1	109.98 (16)	C13a2—C14a2—C15a2	110.35 (14)
C13a1—C14a1—H141a1	109.4 (4)	C13a2—C14a2—H141a2	109.2 (4)
C13a1—C14a1—H142a1	109.3 (4)	C13a2—C14a2—H142a2	109.3 (5)
C15a1—C14a1—H141a1	109.4 (5)	C15a2—C14a2—H141a2	109.3 (4)
C15a1—C14a1—H142a1	109.4 (4)	C15a2—C14a2—H142a2	109.4 (4)
H141a1—C14a1—H142a1	109.3 (6)	H141a2—C14a2—H142a2	109.3 (4)
C14a1—C15a1—C16a1	110.11 (16)	C14a2—C15a2—C16a2	109.72 (14)
C14a1—C15a1—H151a1	109.4 (5)	C14a2—C15a2—H151a2	109.4 (4)
C14a1—C15a1—H152a1	109.4 (4)	C14a2—C15a2—H152a2	109.4 (4)
C16a1—C15a1—H151a1	109.3 (4)	C16a2—C15a2—H151a2	109.4 (5)
C16a1—C15a1—H152a1	109.3 (4)	C16a2—C15a2—H152a2	109.5 (5)
H151a1—C15a1—H152a1	109.3 (6)	H151a2—C15a2—H152a2	109.4 (4)
C15a1—C16a1—C17a1	110.12 (17)	C15a2—C16a2—C17a2	110.28 (14)
C15a1—C16a1—H161a1	109.4 (4)	C15a2—C16a2—H161a2	109.3 (5)
C15a1—C16a1—H162a1	109.4 (4)	C15a2—C16a2—H162a2	109.4 (5)
C17a1—C16a1—H161a1	109.3 (5)	C17a2—C16a2—H161a2	109.2 (4)
C17a1—C16a1—H162a1	109.3 (4)	C17a2—C16a2—H162a2	109.4 (4)
H161a1—C16a1—H162a1	109.3 (6)	H161a2—C16a2—H162a2	109.3 (4)
C16a1—C17a1—C18a1	109.98 (17)	C16a2—C17a2—C18a2	109.97 (15)
C16a1—C17a1—H171a1	109.4 (5)	C16a2—C17a2—H171a2	109.4 (4)
C16a1—C17a1—H172a1	109.4 (4)	C16a2—C17a2—H172a2	109.4 (4)
C18a1—C17a1—H171a1	109.4 (4)	C18a2—C17a2—H171a2	109.3 (5)
C18a1—C17a1—H172a1	109.3 (4)	C18a2—C17a2—H172a2	109.4 (5)
H171a1—C17a1—H172a1	109.4 (6)	H171a2—C17a2—H172a2	109.4 (4)
C17a1—C18a1—H181a1	109.5 (4)	C17a2—C18a2—H181a2	109.5 (5)
C17a1—C18a1—H182a1	109.5 (4)	C17a2—C18a2—H182a2	109.5 (5)
C17a1—C18a1—H183a1	109.5 (3)	C17a2—C18a2—H183a2	109.5 (4)
H181a1—C18a1—H182a1	109.5 (6)	H181a2—C18a2—H182a2	109.5 (4)
H181a1—C18a1—H183a1	109.5 (5)	H181a2—C18a2—H183a2	109.5 (6)
H182a1—C18a1—H183a1	109.4 (6)	H182a2—C18a2—H183a2	109.4 (6)
O1a1—C11—C21	110.1 (4)	O1a2—C12—C22	109.96 (14)
O1a1—C11—H111	109.3 (11)	O1a2—C12—H112	109.4 (4)
O1a1—C11—H121	109.3 (14)	O1a2—C12—H122	109.4 (4)
C21—C11—H111	109.4 (3)	C22—C12—H112	109.4 (4)
C21—C11—H121	109.3 (5)	C22—C12—H122	109.4 (4)
H111—C11—H121	109.3 (6)	H112—C12—H122	109.4 (4)
C11—C21—O1b1	110.1 (2)	C12—C22—O1b2	109.95 (16)
C11—C21—C31	109.89 (15)	C12—C22—C32	110.04 (15)
C11—C21—H211	108.9 (5)	C12—C22—H212	109.0 (4)
O1b1—C21—C31	110.19 (19)	O1b2—C22—C32	109.93 (16)
O1b1—C21—H211	108.9 (4)	O1b2—C22—H212	109.0 (4)
C31—C21—H211	108.9 (5)	C32—C22—H212	108.9 (4)
C21—O1b1—C1b1	117.0 (2)	C22—O1b2—C1b2	117.0 (2)
O1b1—C1b1—C2b1	111.17 (19)	O1b2—C1b2—C2b2	111.00 (16)
O1b1—C1b1—O2b1	124.4 (3)	O1b2—C1b2—O2b2	124.5 (2)
C2b1—C1b1—O2b1	124.4 (2)	C2b2—C1b2—O2b2	124.47 (19)
C1b1—C2b1—C3b1	109.88 (16)	C1b2—C2b2—C3b2	110.03 (14)
C1b1—C2b1—H21b1	109.4 (5)	C1b2—C2b2—H21b2	109.4 (5)
C1b1—C2b1—H22b1	109.4 (4)	C1b2—C2b2—H22b2	109.4 (5)
C3b1—C2b1—H21b1	109.4 (3)	C3b2—C2b2—H21b2	109.3 (3)
C3b1—C2b1—H22b1	109.4 (4)	C3b2—C2b2—H22b2	109.4 (3)
H21b1—C2b1—H22b1	109.4 (6)	H21b2—C2b2—H22b2	109.4 (4)
C2b1—C3b1—C4b1	110.25 (16)	C2b2—C3b2—C4b2	109.75 (14)
C2b1—C3b1—H31b1	109.3 (3)	C2b2—C3b2—H31b2	109.4 (3)
C2b1—C3b1—H32b1	109.3 (4)	C2b2—C3b2—H32b2	109.4 (3)
C4b1—C3b1—H31b1	109.3 (5)	C4b2—C3b2—H31b2	109.4 (5)
C4b1—C3b1—H32b1	109.3 (4)	C4b2—C3b2—H32b2	109.4 (5)
H31b1—C3b1—H32b1	109.4 (6)	H31b2—C3b2—H32b2	109.4 (4)
C3b1—C4b1—C5b1	109.88 (17)	C3b2—C4b2—C5b2	110.23 (14)
C3b1—C4b1—H41b1	109.4 (5)	C3b2—C4b2—H41b2	109.3 (5)
C3b1—C4b1—H42b1	109.4 (4)	C3b2—C4b2—H42b2	109.3 (5)
C5b1—C4b1—H41b1	109.4 (3)	C5b2—C4b2—H41b2	109.3 (3)
C5b1—C4b1—H42b1	109.4 (4)	C5b2—C4b2—H42b2	109.3 (3)
H41b1—C4b1—H42b1	109.4 (6)	H41b2—C4b2—H42b2	109.3 (4)
C4b1—C5b1—C6b1	110.04 (16)	C4b2—C5b2—C6b2	109.48 (14)
C4b1—C5b1—H51b1	109.4 (4)	C4b2—C5b2—H51b2	109.5 (3)
C4b1—C5b1—H52b1	109.4 (3)	C4b2—C5b2—H52b2	109.5 (3)
C6b1—C5b1—H51b1	109.3 (4)	C6b2—C5b2—H51b2	109.4 (5)
C6b1—C5b1—H52b1	109.4 (5)	C6b2—C5b2—H52b2	109.5 (5)
H51b1—C5b1—H52b1	109.4 (6)	H51b2—C5b2—H52b2	109.5 (4)
C5b1—C6b1—C7b1	110.16 (16)	C5b2—C6b2—C7b2	110.40 (14)
C5b1—C6b1—H61b1	109.3 (4)	C5b2—C6b2—H61b2	109.3 (5)
C5b1—C6b1—H62b1	109.3 (5)	C5b2—C6b2—H62b2	109.3 (5)
C7b1—C6b1—H61b1	109.4 (4)	C7b2—C6b2—H61b2	109.3 (3)
C7b1—C6b1—H62b1	109.3 (3)	C7b2—C6b2—H62b2	109.3 (4)
H61b1—C6b1—H62b1	109.3 (6)	H61b2—C6b2—H62b2	109.3 (4)
C6b1—C7b1—C8b1	109.74 (16)	C6b2—C7b2—C8b2	109.34 (14)
C6b1—C7b1—H71b1	109.4 (4)	C6b2—C7b2—H71b2	109.5 (3)
C6b1—C7b1—H72b1	109.4 (3)	C6b2—C7b2—H72b2	109.5 (3)
C8b1—C7b1—H71b1	109.4 (4)	C8b2—C7b2—H71b2	109.6 (5)
C8b1—C7b1—H72b1	109.4 (5)	C8b2—C7b2—H72b2	109.5 (5)
H71b1—C7b1—H72b1	109.4 (6)	H71b2—C7b2—H72b2	109.5 (4)
C7b1—C8b1—C9b1	110.47 (16)	C7b2—C8b2—C9b2	110.39 (14)
C7b1—C8b1—H81b1	109.3 (4)	C7b2—C8b2—H81b2	109.4 (5)
C7b1—C8b1—H82b1	109.3 (5)	C7b2—C8b2—H82b2	109.2 (5)
C9b1—C8b1—H81b1	109.2 (4)	C9b2—C8b2—H81b2	109.3 (3)
C9b1—C8b1—H82b1	109.3 (3)	C9b2—C8b2—H82b2	109.1 (3)
H81b1—C8b1—H82b1	109.3 (6)	H81b2—C8b2—H82b2	109.4 (4)
C8b1—C9b1—C10b1	109.55 (16)	C8b2—C9b2—C10b2	109.31 (14)
C8b1—C9b1—H91b1	109.5 (4)	C8b2—C9b2—H91b2	109.7 (3)
C8b1—C9b1—H92b1	109.4 (3)	C8b2—C9b2—H92b2	109.4 (4)
C10b1—C9b1—H91b1	109.5 (4)	C10b2—C9b2—H91b2	109.5 (5)
C10b1—C9b1—H92b1	109.4 (5)	C10b2—C9b2—H92b2	109.5 (5)
H91b1—C9b1—H92b1	109.5 (6)	H91b2—C9b2—H92b2	109.4 (4)
C9b1—C10b1—C11b1	110.55 (16)	C9b2—C10b2—C11b2	110.59 (14)
C9b1—C10b1—H101b1	109.2 (5)	C9b2—C10b2—H101b2	109.2 (5)
C9b1—C10b1—H102b1	109.2 (4)	C9b2—C10b2—H102b2	109.2 (5)
C11b1—C10b1—H101b1	109.3 (3)	C11b2—C10b2—H101b2	109.2 (4)
C11b1—C10b1—H102b1	109.3 (4)	C11b2—C10b2—H102b2	109.3 (4)
H101b1—C10b1—H102b1	109.3 (6)	H101b2—C10b2—H102b2	109.3 (4)
C10b1—C11b1—C12b1	109.57 (16)	C10b2—C11b2—C12b2	109.32 (14)
C10b1—C11b1—H111b1	109.4 (3)	C10b2—C11b2—H111b2	109.5 (4)
C10b1—C11b1—H112b1	109.4 (4)	C10b2—C11b2—H112b2	109.5 (4)
C12b1—C11b1—H111b1	109.5 (5)	C12b2—C11b2—H111b2	109.5 (5)
C12b1—C11b1—H112b1	109.5 (4)	C12b2—C11b2—H112b2	109.5 (5)
H111b1—C11b1—H112b1	109.4 (6)	H111b2—C11b2—H112b2	109.5 (4)
C11b1—C12b1—C13b1	110.52 (16)	C11b2—C12b2—C13b2	110.42 (13)
C11b1—C12b1—H121b1	109.2 (4)	C11b2—C12b2—H121b2	109.3 (5)
C11b1—C12b1—H122b1	109.2 (5)	C11b2—C12b2—H122b2	109.2 (5)
C13b1—C12b1—H121b1	109.3 (4)	C13b2—C12b2—H121b2	109.3 (3)
C13b1—C12b1—H122b1	109.3 (3)	C13b2—C12b2—H122b2	109.2 (4)
H121b1—C12b1—H122b1	109.3 (6)	H121b2—C12b2—H122b2	109.3 (4)
C12b1—C13b1—C14b1	109.85 (16)	C12b2—C13b2—C14b2	109.66 (14)
C12b1—C13b1—H131b1	109.4 (4)	C12b2—C13b2—H131b2	109.5 (4)
C12b1—C13b1—H132b1	109.4 (3)	C12b2—C13b2—H132b2	109.4 (4)
C14b1—C13b1—H131b1	109.4 (4)	C14b2—C13b2—H131b2	109.4 (5)
C14b1—C13b1—H132b1	109.4 (5)	C14b2—C13b2—H132b2	109.4 (5)
H131b1—C13b1—H132b1	109.4 (6)	H131b2—C13b2—H132b2	109.4 (4)
C13b1—C14b1—C15b1	110.29 (16)	C13b2—C14b2—C15b2	109.96 (14)
C13b1—C14b1—H141b1	109.3 (4)	C13b2—C14b2—H141b2	109.4 (5)
C13b1—C14b1—H142b1	109.3 (5)	C13b2—C14b2—H142b2	109.3 (5)
C15b1—C14b1—H141b1	109.3 (4)	C15b2—C14b2—H141b2	109.4 (3)
C15b1—C14b1—H142b1	109.3 (3)	C15b2—C14b2—H142b2	109.4 (4)
H141b1—C14b1—H142b1	109.3 (6)	H141b2—C14b2—H142b2	109.4 (4)
C14b1—C15b1—C16b1	110.05 (16)	C14b2—C15b2—C16b2	110.05 (15)
C14b1—C15b1—H151b1	109.4 (4)	C14b2—C15b2—H151b2	109.4 (4)
C14b1—C15b1—H152b1	109.4 (3)	C14b2—C15b2—H152b2	109.4 (4)
C16b1—C15b1—H151b1	109.3 (4)	C16b2—C15b2—H151b2	109.4 (5)
C16b1—C15b1—H152b1	109.3 (5)	C16b2—C15b2—H152b2	109.4 (5)
H151b1—C15b1—H152b1	109.4 (6)	H151b2—C15b2—H152b2	109.3 (4)
C15b1—C16b1—H161b1	109.5 (5)	C15b2—C16b2—H161b2	109.5 (5)
C15b1—C16b1—H162b1	109.5 (4)	C15b2—C16b2—H162b2	109.5 (5)
C15b1—C16b1—H163b1	109.5 (4)	C15b2—C16b2—H163b2	109.5 (4)
H161b1—C16b1—H162b1	109.5 (6)	H161b2—C16b2—H162b2	109.5 (4)
H161b1—C16b1—H163b1	109.4 (5)	H161b2—C16b2—H163b2	109.4 (5)
H162b1—C16b1—H163b1	109.4 (5)	H162b2—C16b2—H163b2	109.5 (6)
C21—C31—O1c1	110.00 (17)	C22—C32—O1c2	109.91 (17)
C21—C31—H311	109.4 (3)	C22—C32—H312	109.4 (5)
C21—C31—H321	109.4 (4)	C22—C32—H322	109.4 (5)
O1c1—C31—H311	109.4 (4)	O1c2—C32—H312	109.4 (5)
O1c1—C31—H321	109.4 (3)	O1c2—C32—H322	109.3 (5)
H311—C31—H321	109.4 (5)	H312—C32—H322	109.4 (6)
C31—O1c1—C1c1	117.1 (2)	C32—O1c2—C1c2	117.03 (19)
O1c1—C1c1—C2c1	110.98 (18)	O1c2—C1c2—C2c2	110.87 (17)
O1c1—C1c1—O2c1	124.5 (2)	O1c2—C1c2—O2c2	124.3 (3)
C2c1—C1c1—O2c1	124.5 (2)	C2c2—C1c2—O2c2	124.4 (3)
C1c1—C2c1—C3c1	109.96 (16)	C1c2—C2c2—C3c2	109.88 (16)
C1c1—C2c1—H21c1	109.4 (4)	C1c2—C2c2—H21c2	109.4 (3)
C1c1—C2c1—H22c1	109.4 (4)	C1c2—C2c2—H22c2	109.4 (4)
C3c1—C2c1—H21c1	109.4 (4)	C3c2—C2c2—H21c2	109.4 (5)
C3c1—C2c1—H22c1	109.4 (5)	C3c2—C2c2—H22c2	109.4 (4)
H21c1—C2c1—H22c1	109.4 (6)	H21c2—C2c2—H22c2	109.4 (6)
C2c1—C3c1—C4c1	109.92 (16)	C2c2—C3c2—C4c2	110.11 (16)
C2c1—C3c1—H31c1	109.4 (4)	C2c2—C3c2—H31c2	109.3 (5)
C2c1—C3c1—H32c1	109.4 (5)	C2c2—C3c2—H32c2	109.3 (4)
C4c1—C3c1—H31c1	109.4 (4)	C4c2—C3c2—H31c2	109.3 (4)
C4c1—C3c1—H32c1	109.4 (3)	C4c2—C3c2—H32c2	109.4 (4)
H31c1—C3c1—H32c1	109.4 (6)	H31c2—C3c2—H32c2	109.4 (5)
C3c1—C4c1—C5c1	110.04 (16)	C3c2—C4c2—C5c2	109.81 (16)
C3c1—C4c1—H41c1	109.4 (4)	C3c2—C4c2—H41c2	109.4 (4)
C3c1—C4c1—H42c1	109.3 (4)	C3c2—C4c2—H42c2	109.4 (4)
C5c1—C4c1—H41c1	109.4 (5)	C5c2—C4c2—H41c2	109.4 (4)
C5c1—C4c1—H42c1	109.4 (5)	C5c2—C4c2—H42c2	109.4 (5)
H41c1—C4c1—H42c1	109.3 (5)	H41c2—C4c2—H42c2	109.4 (5)
C4c1—C5c1—C6c1	109.86 (16)	C4c2—C5c2—C6c2	110.23 (16)
C4c1—C5c1—H51c1	109.4 (5)	C4c2—C5c2—H51c2	109.3 (4)
C4c1—C5c1—H52c1	109.4 (5)	C4c2—C5c2—H52c2	109.3 (5)
C6c1—C5c1—H51c1	109.4 (4)	C6c2—C5c2—H51c2	109.3 (4)
C6c1—C5c1—H52c1	109.4 (4)	C6c2—C5c2—H52c2	109.3 (4)
H51c1—C5c1—H52c1	109.4 (5)	H51c2—C5c2—H52c2	109.3 (5)
C5c1—C6c1—C7c1	110.13 (16)	C5c2—C6c2—C7c2	109.80 (16)
C5c1—C6c1—H61c1	109.3 (4)	C5c2—C6c2—H61c2	109.4 (4)
C5c1—C6c1—H62c1	109.3 (4)	C5c2—C6c2—H62c2	109.4 (4)
C7c1—C6c1—H61c1	109.3 (5)	C7c2—C6c2—H61c2	109.4 (4)
C7c1—C6c1—H62c1	109.3 (5)	C7c2—C6c2—H62c2	109.4 (5)
H61c1—C6c1—H62c1	109.4 (5)	H61c2—C6c2—H62c2	109.4 (5)
C6c1—C7c1—C8c1	109.84 (16)	C6c2—C7c2—C8c2	110.19 (16)
C6c1—C7c1—H71c1	109.4 (5)	C6c2—C7c2—H71c2	109.3 (4)
C6c1—C7c1—H72c1	109.4 (5)	C6c2—C7c2—H72c2	109.4 (5)
C8c1—C7c1—H71c1	109.4 (4)	C8c2—C7c2—H71c2	109.3 (4)
C8c1—C7c1—H72c1	109.4 (4)	C8c2—C7c2—H72c2	109.3 (4)
H71c1—C7c1—H72c1	109.4 (5)	H71c2—C7c2—H72c2	109.3 (5)
C7c1—C8c1—C9c1	110.15 (16)	C7c2—C8c2—C9c2	109.78 (16)
C7c1—C8c1—H81c1	109.3 (4)	C7c2—C8c2—H81c2	109.4 (4)
C7c1—C8c1—H82c1	109.3 (4)	C7c2—C8c2—H82c2	109.4 (4)
C9c1—C8c1—H81c1	109.3 (5)	C9c2—C8c2—H81c2	109.4 (4)
C9c1—C8c1—H82c1	109.3 (5)	C9c2—C8c2—H82c2	109.4 (5)
H81c1—C8c1—H82c1	109.3 (5)	H81c2—C8c2—H82c2	109.4 (5)
C8c1—C9c1—C10c1	109.84 (16)	C8c2—C9c2—C10c2	110.16 (16)
C8c1—C9c1—H91c1	109.4 (4)	C8c2—C9c2—H91c2	109.3 (5)
C8c1—C9c1—H92c1	109.4 (5)	C8c2—C9c2—H92c2	109.3 (4)
C10c1—C9c1—H91c1	109.4 (4)	C10c2—C9c2—H91c2	109.3 (4)
C10c1—C9c1—H92c1	109.4 (4)	C10c2—C9c2—H92c2	109.4 (4)
H91c1—C9c1—H92c1	109.4 (5)	H91c2—C9c2—H92c2	109.3 (5)
C9c1—C10c1—C11c1	110.09 (16)	C9c2—C10c2—C11c2	109.84 (16)
C9c1—C10c1—H101c1	109.3 (4)	C9c2—C10c2—H101c2	109.4 (4)
C9c1—C10c1—H102c1	109.4 (4)	C9c2—C10c2—H102c2	109.4 (4)
C11c1—C10c1—H101c1	109.3 (4)	C11c2—C10c2—H101c2	109.4 (5)
C11c1—C10c1—H102c1	109.3 (5)	C11c2—C10c2—H102c2	109.4 (4)
H101c1—C10c1—H102c1	109.4 (5)	H101c2—C10c2—H102c2	109.4 (5)
C10c1—C11c1—C12c1	109.89 (16)	C10c2—C11c2—C12c2	110.27 (16)
C10c1—C11c1—H111c1	109.4 (4)	C10c2—C11c2—H111c2	109.3 (5)
C10c1—C11c1—H112c1	109.4 (5)	C10c2—C11c2—H112c2	109.3 (4)
C12c1—C11c1—H111c1	109.4 (4)	C12c2—C11c2—H111c2	109.3 (4)
C12c1—C11c1—H112c1	109.4 (4)	C12c2—C11c2—H112c2	109.3 (4)
H111c1—C11c1—H112c1	109.4 (5)	H111c2—C11c2—H112c2	109.3 (5)
C11c1—C12c1—C13c1	110.02 (16)	C11c2—C12c2—C13c2	109.98 (16)
C11c1—C12c1—H121c1	109.4 (4)	C11c2—C12c2—H121c2	109.3 (4)
C11c1—C12c1—H122c1	109.3 (4)	C11c2—C12c2—H122c2	109.4 (4)
C13c1—C12c1—H121c1	109.4 (5)	C13c2—C12c2—H121c2	109.4 (4)
C13c1—C12c1—H122c1	109.3 (4)	C13c2—C12c2—H122c2	109.4 (5)
H121c1—C12c1—H122c1	109.4 (5)	H121c2—C12c2—H122c2	109.4 (5)
C12c1—C13c1—C14c1	110.01 (16)	C12c2—C13c2—C14c2	110.19 (16)
C12c1—C13c1—H131c1	109.3 (5)	C12c2—C13c2—H131c2	109.4 (4)
C12c1—C13c1—H132c1	109.3 (4)	C12c2—C13c2—H132c2	109.3 (5)
C14c1—C13c1—H131c1	109.4 (4)	C14c2—C13c2—H131c2	109.3 (4)
C14c1—C13c1—H132c1	109.4 (4)	C14c2—C13c2—H132c2	109.3 (4)
H131c1—C13c1—H132c1	109.4 (5)	H131c2—C13c2—H132c2	109.3 (5)
C13c1—C14c1—C15c1	110.02 (16)	C13c2—C14c2—C15c2	110.06 (16)
C13c1—C14c1—H141c1	109.4 (4)	C13c2—C14c2—H141c2	109.4 (5)
C13c1—C14c1—H142c1	109.4 (4)	C13c2—C14c2—H142c2	109.4 (4)
C15c1—C14c1—H141c1	109.4 (5)	C15c2—C14c2—H141c2	109.3 (4)
C15c1—C14c1—H142c1	109.4 (4)	C15c2—C14c2—H142c2	109.3 (5)
H141c1—C14c1—H142c1	109.3 (5)	H141c2—C14c2—H142c2	109.4 (5)
C14c1—C15c1—C16c1	110.07 (17)	C14c2—C15c2—C16c2	110.02 (16)
C14c1—C15c1—H151c1	109.4 (5)	C14c2—C15c2—H151c2	109.4 (4)
C14c1—C15c1—H152c1	109.3 (4)	C14c2—C15c2—H152c2	109.4 (5)
C16c1—C15c1—H151c1	109.4 (4)	C16c2—C15c2—H151c2	109.3 (4)
C16c1—C15c1—H152c1	109.3 (4)	C16c2—C15c2—H152c2	109.3 (4)
H151c1—C15c1—H152c1	109.3 (5)	H151c2—C15c2—H152c2	109.3 (5)
C15c1—C16c1—H161c1	109.5 (4)	C15c2—C16c2—H161c2	109.5 (4)
C15c1—C16c1—H162c1	109.5 (4)	C15c2—C16c2—H162c2	109.5 (5)
C15c1—C16c1—H163c1	109.5 (3)	C15c2—C16c2—H163c2	109.5 (3)
H161c1—C16c1—H162c1	109.5 (5)	H161c2—C16c2—H162c2	109.5 (5)
H161c1—C16c1—H163c1	109.4 (5)	H161c2—C16c2—H163c2	109.4 (6)
H162c1—C16c1—H163c1	109.5 (7)	H162c2—C16c2—H163c2	109.4 (4)

(SPP-BPR2-XPERTPROA1-_publ) 1-steraoyl-2,3-dipalmitoylglycerol top

Crystal data top

C₅₃H₁₀₂O₆	Z = 8
M_r = 835.39	D_x = 0.998 Mg m⁻³
Monoclinic, I2	Melting point: 332 K
a = 22.7505 (10) Å	Cu Kα radiation, λ = 1.54059 Å
b = 5.6498 (5) Å	T = 297 K
c = 86.746 (5) Å	Particle morphology: powder
β = 93.968 (11)°	white
V = 11123.2 (12) Å³	cylinder, 12 × 0.7 mm

Data collection top

Xpert-Pro diffractometer	Data collection mode: transmission
Radiation source: Sealed X-ray tube, PANalytical Long Fine Focus Tube	Scan method: continuous
Specimen mounting: capillary	2θ_min = 0.792°, 2θ_max = 39.992°, 2θ_step = 0.008°

Refinement top

Least-squares matrix: full	Profile 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
R_p = 0.060	996 parameters
R_wp = 0.090	1059 restraints
R_exp = 0.034	H-atom parameters constrained
R(F²) = 0.03824	(Δ/σ)_max = 0.54
χ² = 7.728	Background 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

C₅₃H₁₀₂O₆	β = 93.968 (11)°
M_r = 835.39	V = 11123.2 (12) Å³
Monoclinic, I2	Z = 8
a = 22.7505 (10) Å	Cu Kα radiation, λ = 1.54059 Å
b = 5.6498 (5) Å	T = 297 K
c = 86.746 (5) Å	cylinder, 12 × 0.7 mm

Data collection top

Xpert-Pro diffractometer	Scan method: continuous
Specimen mounting: capillary	2θ_min = 0.792°, 2θ_max = 39.992°, 2θ_step = 0.008°
Data collection mode: transmission

Refinement top

R_p = 0.060	4901 data points
R_wp = 0.090	996 parameters
R_exp = 0.034	1059 restraints
R(F²) = 0.03824	H-atom parameters constrained
χ² = 7.728	(Δ/σ)_max = 0.54

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
O1a1	0.78484 (9)	−0.0657 (3)	0.27119 (2)	0.0253*
C1a1	0.74648 (7)	0.1092 (3)	0.27266 (2)	0.0253*
C2a1	0.70437 (6)	0.0509 (3)	0.284668 (14)	0.0253*
O2a1	0.74654 (13)	0.2919 (5)	0.26562 (4)	0.0253*
C3a1	0.73267 (6)	0.1047 (2)	0.300658 (15)	0.0253*
C4a1	0.74761 (6)	−0.1247 (2)	0.309181 (14)	0.0253*
C5a1	0.73869 (6)	−0.0946 (2)	0.326255 (14)	0.0253*
C6a1	0.75375 (6)	−0.3235 (2)	0.334826 (14)	0.0253*
C7a1	0.74448 (6)	−0.2926 (2)	0.351884 (14)	0.0253*
C8a1	0.75952 (6)	−0.5208 (2)	0.360552 (14)	0.0253*
C9a1	0.74905 (6)	−0.4898 (2)	0.377548 (14)	0.0253*
C10a1	0.76514 (6)	−0.7158 (2)	0.386371 (14)	0.0253*
C11a1	0.75434 (6)	−0.6833 (2)	0.403338 (14)	0.0253*
C12a1	0.77017 (6)	−0.9087 (2)	0.412270 (14)	0.0253*
C13a1	0.75877 (6)	−0.8751 (2)	0.429204 (14)	0.0253*
C14a1	0.77537 (6)	−1.0984 (2)	0.438297 (14)	0.0253*
C15a1	0.76324 (6)	−1.0641 (2)	0.455191 (14)	0.0253*
C16a1	0.78056 (6)	−1.2855 (2)	0.464397 (14)	0.0253*
C17a1	0.76799 (6)	−1.2511 (2)	0.481250 (14)	0.0253*
C18a1	0.78547 (6)	−1.4720 (2)	0.490473 (16)	0.0253*
C11	0.82668 (5)	−0.0385 (3)	0.259276 (16)	0.0253*
C21	0.88446 (6)	−0.1507 (3)	0.264496 (15)	0.0253*
O1b1	0.89527 (14)	−0.1255 (4)	0.28122 (2)	0.0253*
C1b1	0.88186 (8)	−0.3096 (3)	0.289912 (18)	0.0253*
C2b1	0.92474 (6)	−0.3316 (2)	0.303775 (15)	0.0253*
O2b1	0.83856 (14)	−0.4293 (6)	0.28766 (4)	0.0253*
C3b1	0.92105 (6)	−0.5780 (2)	0.310726 (14)	0.0253*
C4b1	0.92487 (6)	−0.5610 (2)	0.328259 (14)	0.0253*
C5b1	0.92581 (6)	−0.8074 (2)	0.335355 (14)	0.0253*
C6b1	0.92755 (6)	−0.7875 (2)	0.352862 (14)	0.0253*
C7b1	0.92915 (6)	−1.0323 (2)	0.360161 (14)	0.0253*
C8b1	0.93104 (6)	−1.0088 (2)	0.377652 (14)	0.0253*
C9b1	0.93303 (6)	−1.2521 (2)	0.385175 (14)	0.0253*
C10b1	0.93443 (6)	−1.2250 (2)	0.402641 (14)	0.0253*
C11b1	0.93666 (6)	−1.4667 (2)	0.410376 (14)	0.0253*
C12b1	0.93777 (6)	−1.4364 (2)	0.427825 (14)	0.0253*
C13b1	0.94085 (6)	−1.6767 (2)	0.435742 (14)	0.0253*
C14b1	0.94219 (6)	−1.6443 (2)	0.453184 (14)	0.0253*
C15b1	0.94622 (6)	−1.8838 (2)	0.461187 (14)	0.0253*
C16b1	0.94731 (6)	−1.8509 (3)	0.478608 (14)	0.0253*
C31	0.93355 (6)	−0.0319 (2)	0.256746 (17)	0.0253*
O1c1	0.91398 (12)	0.1988 (3)	0.25073 (2)	0.0253*
C1c1	0.92152 (11)	0.2430 (3)	0.235931 (16)	0.0253*
C2c1	0.90144 (6)	0.0377 (2)	0.225969 (14)	0.0253*
O2c1	0.9379 (3)	0.4289 (5)	0.23109 (3)	0.0253*
C3c1	0.92361 (5)	0.0650 (2)	0.209935 (14)	0.0253*
C4c1	0.90093 (6)	−0.1383 (2)	0.199725 (14)	0.0253*
C5c1	0.92321 (6)	−0.1140 (2)	0.183686 (14)	0.0253*
C6c1	0.90066 (6)	−0.3198 (2)	0.173667 (14)	0.0253*
C7c1	0.92249 (6)	−0.2983 (2)	0.157559 (14)	0.0253*
C8c1	0.89954 (6)	−0.5055 (2)	0.147725 (14)	0.0253*
C9c1	0.92055 (6)	−0.4863 (2)	0.131525 (14)	0.0253*
C10c1	0.89702 (6)	−0.6945 (2)	0.121859 (14)	0.0253*
C11c1	0.91746 (6)	−0.6775 (2)	0.105593 (14)	0.0253*
C12c1	0.89368 (6)	−0.8865 (2)	0.096038 (14)	0.0253*
C13c1	0.91412 (6)	−0.8712 (2)	0.079756 (14)	0.0253*
C14c1	0.88955 (6)	−1.0785 (2)	0.070168 (14)	0.0253*
C15c1	0.90966 (6)	−1.0624 (2)	0.053846 (14)	0.0253*
C16c1	0.88573 (6)	−1.2714 (2)	0.044308 (16)	0.0253*
H181a1	0.76243 (12)	−1.6104 (6)	0.48615 (3)	0.0507*
H182a1	0.8285 (2)	−1.5026 (5)	0.48981 (3)	0.0507*
H183a1	0.77698 (13)	−1.4482 (5)	0.50152 (5)	0.0507*
H171a1	0.7250 (2)	−1.2203 (5)	0.48197 (3)	0.0507*
H172a1	0.79110 (12)	−1.1129 (6)	0.48558 (3)	0.0507*
H161a1	0.8235 (2)	−1.3169 (5)	0.46368 (3)	0.0507*
H162a1	0.75734 (12)	−1.4234 (6)	0.46006 (3)	0.0507*
H151a1	0.7203 (2)	−1.0321 (5)	0.45598 (3)	0.0507*
H152a1	0.78664 (12)	−0.9265 (6)	0.45950 (3)	0.0507*
H141a1	0.8182 (2)	−1.1324 (5)	0.43751 (3)	0.0507*
H142a1	0.75151 (12)	−1.2344 (6)	0.43393 (3)	0.0507*
H131a1	0.7161 (2)	−0.8401 (5)	0.43010 (3)	0.0507*
H132a1	0.78290 (12)	−0.7395 (6)	0.43352 (3)	0.0507*
H121a1	0.8128 (2)	−0.9458 (5)	0.41137 (3)	0.0507*
H122a1	0.74553 (12)	−1.0424 (6)	0.40789 (3)	0.0507*
H111a1	0.7118 (2)	−0.6455 (5)	0.40433 (3)	0.0507*
H112a1	0.77917 (12)	−0.5499 (6)	0.40769 (3)	0.0507*
H101a1	0.8077 (2)	−0.7528 (5)	0.38536 (3)	0.0507*
H102a1	0.74035 (12)	−0.8491 (6)	0.38201 (3)	0.0507*
H91a1	0.7066 (2)	−0.4525 (5)	0.37861 (3)	0.0507*
H92a1	0.77390 (12)	−0.3566 (6)	0.38191 (3)	0.0507*
H81a1	0.8018 (2)	−0.5611 (5)	0.35949 (3)	0.0507*
H82a1	0.73404 (12)	−0.6517 (6)	0.35612 (3)	0.0507*
H71a1	0.7024 (2)	−0.2508 (5)	0.35313 (3)	0.0507*
H72a1	0.77045 (12)	−0.1624 (6)	0.35621 (3)	0.0507*
H61a1	0.7959 (2)	−0.3652 (5)	0.33356 (3)	0.0507*
H62a1	0.72772 (12)	−0.4533 (6)	0.33048 (3)	0.0507*
H51a1	0.6967 (2)	−0.0525 (5)	0.32757 (3)	0.0507*
H52a1	0.76483 (12)	0.0350 (6)	0.33058 (3)	0.0507*
H41a1	0.7896 (2)	−0.1672 (5)	0.30786 (3)	0.0507*
H42a1	0.72137 (12)	−0.2539 (6)	0.30484 (3)	0.0507*
H31a1	0.76954 (16)	0.1982 (5)	0.29966 (3)	0.0507*
H32a1	0.70465 (16)	0.1988 (5)	0.30660 (3)	0.0507*
H21a1	0.66782 (14)	0.1480 (5)	0.28282 (3)	0.0507*
H22a1	0.69397 (11)	−0.1209 (8)	0.28399 (3)	0.0507*
H111	0.81052 (11)	−0.1166 (5)	0.24954 (4)	0.0507*
H121	0.83290 (11)	0.1337 (8)	0.25729 (3)	0.0507*
H161b1	0.98312 (14)	−1.7583 (5)	0.48224 (3)	0.0507*
H162b1	0.91119 (17)	−1.7633 (5)	0.48128 (3)	0.0507*
H163b1	0.94837 (11)	−2.0093 (7)	0.48377 (3)	0.0507*
H151b1	0.98309 (18)	−1.9660 (5)	0.45850 (3)	0.0507*
H152b1	0.91131 (13)	−1.9821 (5)	0.45764 (3)	0.0507*
H141b1	0.90543 (18)	−1.5619 (5)	0.45591 (3)	0.0507*
H142b1	0.97720 (14)	−1.5463 (5)	0.45671 (3)	0.0507*
H131b1	0.97734 (18)	−1.7612 (5)	0.43302 (3)	0.0507*
H132b1	0.90550 (13)	−1.7724 (5)	0.43218 (3)	0.0507*
H121b1	0.90121 (17)	−1.3523 (5)	0.43054 (3)	0.0507*
H122b1	0.97301 (14)	−1.3406 (5)	0.43144 (3)	0.0507*
H111b1	0.90107 (14)	−1.5603 (5)	0.40671 (3)	0.0507*
H112b1	0.97297 (17)	−1.5524 (5)	0.40764 (3)	0.0507*
H101b1	0.97006 (14)	−1.1319 (5)	0.40631 (3)	0.0507*
H102b1	0.89824 (17)	−1.1392 (5)	0.40545 (3)	0.0507*
H91b1	0.96917 (17)	−1.3379 (5)	0.38234 (3)	0.0507*
H92b1	0.89726 (14)	−1.3442 (5)	0.38147 (3)	0.0507*
H81b1	0.89508 (17)	−0.9227 (5)	0.38060 (3)	0.0507*
H82b1	0.96692 (14)	−0.9173 (5)	0.38134 (3)	0.0507*
H71b1	0.96501 (17)	−1.1187 (5)	0.35718 (3)	0.0507*
H72b1	0.89311 (14)	−1.1225 (5)	0.35643 (3)	0.0507*
H61b1	0.89167 (17)	−0.7014 (5)	0.35586 (3)	0.0507*
H62b1	0.96351 (14)	−0.6973 (5)	0.35666 (3)	0.0507*
H51b1	0.96150 (17)	−0.8945 (5)	0.33233 (3)	0.0507*
H52b1	0.88958 (14)	−0.8955 (5)	0.33152 (3)	0.0507*
H41b1	0.96171 (14)	−0.4749 (5)	0.33185 (3)	0.0507*
H42b1	0.88994 (17)	−0.4721 (5)	0.33161 (3)	0.0507*
H31b1	0.88278 (14)	−0.6530 (5)	0.30707 (3)	0.0507*
H32b1	0.95437 (16)	−0.6768 (5)	0.30739 (3)	0.0507*
H21b1	0.9656 (2)	−0.3036 (5)	0.30060 (3)	0.0507*
H22b1	0.91516 (12)	−0.2110 (6)	0.31166 (4)	0.0507*
H211	0.88344 (11)	−0.3226 (8)	0.26173 (3)	0.0507*
H161c1	0.90010 (11)	−1.4222 (7)	0.04928 (3)	0.0507*
H162c1	0.84170 (19)	−1.2682 (5)	0.04373 (3)	0.0507*
H163c1	0.89968 (14)	−1.2610 (5)	0.03364 (5)	0.0507*
H151c1	0.95368 (19)	−1.0641 (5)	0.05425 (3)	0.0507*
H152c1	0.89478 (11)	−0.9117 (7)	0.04895 (3)	0.0507*
H141c1	0.84553 (19)	−1.0747 (5)	0.06977 (3)	0.0507*
H142c1	0.90399 (11)	−1.2301 (7)	0.07502 (3)	0.0507*
H131c1	0.95815 (19)	−0.8755 (5)	0.08021 (3)	0.0507*
H132c1	0.89988 (11)	−0.7195 (7)	0.07487 (3)	0.0507*
H121c1	0.84964 (19)	−0.8846 (5)	0.09557 (3)	0.0507*
H122c1	0.90841 (11)	−1.0372 (7)	0.10098 (3)	0.0507*
H111c1	0.90262 (11)	−0.5268 (7)	0.10069 (3)	0.0507*
H112c1	0.96151 (19)	−0.6791 (5)	0.10606 (3)	0.0507*
H101c1	0.91182 (11)	−0.8454 (7)	0.12674 (3)	0.0507*
H102c1	0.85298 (19)	−0.6932 (5)	0.12138 (3)	0.0507*
H91c1	0.90584 (11)	−0.3352 (7)	0.12666 (3)	0.0507*
H92c1	0.96461 (19)	−0.4879 (5)	0.13208 (3)	0.0507*
H81c1	0.85549 (19)	−0.5049 (5)	0.14713 (3)	0.0507*
H82c1	0.91431 (11)	−0.6568 (7)	0.15256 (3)	0.0507*
H71c1	0.96654 (19)	−0.2994 (5)	0.15826 (3)	0.0507*
H72c1	0.90789 (11)	−0.1467 (7)	0.15273 (3)	0.0507*
H61c1	0.85660 (19)	−0.3191 (5)	0.17293 (3)	0.0507*
H62c1	0.91518 (11)	−0.4717 (7)	0.17845 (3)	0.0507*
H51c1	0.96726 (19)	−0.1147 (5)	0.18448 (3)	0.0507*
H52c1	0.90866 (11)	0.0382 (7)	0.17894 (3)	0.0507*
H41c1	0.85687 (19)	−0.1364 (5)	0.19892 (3)	0.0507*
H42c1	0.91510 (11)	−0.2915 (7)	0.20440 (3)	0.0507*
H31c1	0.90913 (9)	0.2183 (7)	0.20533 (3)	0.0507*
H32c1	0.96766 (18)	0.0639 (4)	0.21071 (3)	0.0507*
H21c1	0.91728 (11)	−0.1125 (7)	0.23073 (3)	0.0507*
H22c1	0.85741 (19)	0.0317 (5)	0.22514 (3)	0.0507*
H311	0.94547 (13)	−0.1331 (5)	0.24803 (4)	0.0507*
H321	0.96803 (12)	−0.0099 (5)	0.26440 (4)	0.0507*
O1a2	0.16481 (9)	0.6931 (4)	0.26537 (2)	0.0253*
C1a2	0.22173 (9)	0.7210 (7)	0.26317 (3)	0.0253*
C2a2	0.25960 (10)	0.6014 (4)	0.27568 (3)	0.0253*
O2a2	0.24031 (11)	0.8408 (14)	0.25317 (6)	0.0253*
C3a2	0.27075 (9)	0.7682 (3)	0.28929 (2)	0.0253*
C4a2	0.23523 (7)	0.6898 (4)	0.30257 (2)	0.0253*
C5a2	0.27110 (7)	0.5177 (4)	0.31285 (2)	0.0253*
C6a2	0.23666 (7)	0.4472 (4)	0.32650 (2)	0.0253*
C7a2	0.27318 (7)	0.2800 (4)	0.33701 (2)	0.0253*
C8a2	0.23826 (7)	0.2065 (4)	0.35052 (2)	0.0253*
C9a2	0.27478 (7)	0.0411 (4)	0.36116 (2)	0.0253*
C10a2	0.23991 (7)	−0.0282 (4)	0.37478 (2)	0.0253*
C11a2	0.27607 (7)	−0.1935 (4)	0.38552 (2)	0.0253*
C12a2	0.24063 (7)	−0.2626 (4)	0.39904 (2)	0.0253*
C13a2	0.27637 (7)	−0.4278 (4)	0.40989 (2)	0.0253*
C14a2	0.24051 (7)	−0.4954 (4)	0.42338 (2)	0.0253*
C15a2	0.27655 (7)	−0.6547 (4)	0.43457 (2)	0.0253*
C16a2	0.24063 (7)	−0.7194 (4)	0.44813 (2)	0.0253*
C17a2	0.27631 (7)	−0.8803 (4)	0.45929 (2)	0.0253*
C18a2	0.24041 (9)	−0.9437 (4)	0.47286 (2)	0.0253*
C12	0.12262 (9)	0.7725 (3)	0.25299 (2)	0.0253*
C22	0.10395 (7)	0.5672 (3)	0.242830 (18)	0.0253*
O1b2	0.07385 (8)	0.3910 (5)	0.25175 (2)	0.0253*
C1b2	0.10330 (6)	0.3057 (4)	0.264323 (17)	0.0253*
C2b2	0.06497 (8)	0.2974 (3)	0.27768 (2)	0.0253*
O2b2	0.15337 (11)	0.2376 (11)	0.26480 (3)	0.0253*
C3b2	0.06979 (10)	0.0561 (3)	0.28539 (2)	0.0253*
C4b2	0.07375 (11)	0.0852 (3)	0.302826 (19)	0.0253*
C5b2	0.07709 (11)	−0.1559 (3)	0.310583 (19)	0.0253*
C6b2	0.07992 (11)	−0.1254 (3)	0.328008 (19)	0.0253*
C7b2	0.08481 (11)	−0.3652 (3)	0.335905 (19)	0.0253*
C8b2	0.08663 (11)	−0.3324 (3)	0.353312 (19)	0.0253*
C9b2	0.09130 (11)	−0.5711 (3)	0.361363 (19)	0.0253*
C10b2	0.09324 (11)	−0.5360 (3)	0.37875 (2)	0.0253*
C11b2	0.09812 (11)	−0.7736 (3)	0.386936 (19)	0.0253*
C12b2	0.09987 (11)	−0.7365 (3)	0.404308 (19)	0.0253*
C13b2	0.10511 (11)	−0.9733 (3)	0.412596 (19)	0.0253*
C14b2	0.10605 (11)	−0.9353 (3)	0.429966 (19)	0.0253*
C15b2	0.11223 (11)	−1.1715 (3)	0.438322 (19)	0.0253*
C16b2	0.11311 (10)	−1.1331 (4)	0.45569 (2)	0.0253*
C32	0.06388 (7)	0.6509 (4)	0.22948 (2)	0.0253*
O1c2	0.09613 (9)	0.6617 (5)	0.21552 (2)	0.0253*
C1c2	0.06654 (9)	0.6061 (3)	0.202261 (19)	0.0253*
C2c2	0.07853 (9)	0.3553 (3)	0.19776 (2)	0.0253*
O2c2	0.03373 (19)	0.7376 (5)	0.19501 (4)	0.0253*
C3c2	0.10646 (8)	0.3499 (4)	0.18235 (2)	0.0253*
C4c2	0.07305 (8)	0.1792 (4)	0.17140 (2)	0.0253*
C5c2	0.10135 (8)	0.1718 (4)	0.15604 (2)	0.0253*
C6c2	0.06830 (8)	−0.0005 (4)	0.14511 (2)	0.0253*
C7c2	0.09691 (8)	−0.0081 (4)	0.12979 (2)	0.0253*
C8c2	0.06390 (8)	−0.1792 (4)	0.11878 (2)	0.0253*
C9c2	0.09287 (8)	−0.1859 (4)	0.10351 (2)	0.0253*
C10c2	0.05999 (8)	−0.3555 (4)	0.09238 (2)	0.0253*
C11c2	0.08932 (8)	−0.3612 (4)	0.07715 (2)	0.0253*
C12c2	0.05662 (8)	−0.5300 (4)	0.06589 (2)	0.0253*
C13c2	0.08623 (8)	−0.5343 (4)	0.05068 (2)	0.0253*
C14c2	0.05329 (8)	−0.7000 (4)	0.03927 (2)	0.0253*
C15c2	0.08352 (8)	−0.7057 (4)	0.02417 (2)	0.0253*
C16c2	0.05157 (9)	−0.8758 (4)	0.01288 (2)	0.0253*
H181a2	0.2316 (2)	−0.7966 (9)	0.47869 (6)	0.0507*
H182a2	0.2027 (2)	−1.0204 (9)	0.46894 (6)	0.0507*
H183a2	0.2634 (2)	−1.0557 (9)	0.47987 (6)	0.0507*
H171a2	0.3132 (2)	−0.7968 (9)	0.46320 (6)	0.0507*
H172a2	0.2869 (2)	−1.0283 (9)	0.45380 (6)	0.0507*
H161a2	0.2039 (2)	−0.8032 (9)	0.44420 (6)	0.0507*
H162a2	0.2299 (2)	−0.5718 (9)	0.45364 (6)	0.0507*
H151a2	0.3132 (2)	−0.5697 (9)	0.43848 (6)	0.0507*
H152a2	0.2875 (2)	−0.8023 (9)	0.42909 (6)	0.0507*
H141a2	0.2041 (2)	−0.5811 (9)	0.41939 (6)	0.0507*
H142a2	0.2291 (2)	−0.3487 (9)	0.42889 (6)	0.0507*
H131a2	0.3134 (2)	−0.3463 (9)	0.41387 (6)	0.0507*
H132a2	0.2867 (2)	−0.5739 (9)	0.40415 (6)	0.0507*
H121a2	0.2037 (2)	−0.3445 (9)	0.39506 (6)	0.0507*
H122a2	0.2302 (2)	−0.1169 (9)	0.40480 (6)	0.0507*
H111a2	0.3131 (2)	−0.1116 (9)	0.38947 (6)	0.0507*
H112a2	0.2864 (2)	−0.3390 (9)	0.37972 (6)	0.0507*
H101a2	0.2028 (2)	−0.1100 (9)	0.37090 (6)	0.0507*
H102a2	0.2298 (2)	0.1174 (9)	0.38059 (6)	0.0507*
H91a2	0.3119 (2)	0.1229 (9)	0.36502 (6)	0.0507*
H92a2	0.2848 (2)	−0.1043 (9)	0.35532 (6)	0.0507*
H81a2	0.2015 (2)	0.1236 (9)	0.34653 (6)	0.0507*
H82a2	0.2276 (2)	0.3505 (9)	0.35642 (6)	0.0507*
H71a2	0.3102 (2)	0.3617 (9)	0.34098 (6)	0.0507*
H72a2	0.2835 (2)	0.1363 (9)	0.33103 (6)	0.0507*
H61a2	0.1994 (2)	0.3663 (9)	0.32266 (6)	0.0507*
H62a2	0.2269 (2)	0.5920 (9)	0.33243 (6)	0.0507*
H51a2	0.3089 (2)	0.5947 (9)	0.31669 (6)	0.0507*
H52a2	0.2799 (2)	0.3733 (9)	0.30676 (6)	0.0507*
H41a2	0.1983 (2)	0.6104 (9)	0.29836 (6)	0.0507*
H42a2	0.2249 (2)	0.8312 (9)	0.30877 (6)	0.0507*
H31a2	0.3136 (2)	0.7666 (9)	0.29271 (6)	0.0507*
H32a2	0.2588 (2)	0.9322 (9)	0.28609 (6)	0.0507*
H21a2	0.2392 (2)	0.4561 (9)	0.27916 (6)	0.0507*
H22a2	0.2981 (2)	0.5559 (9)	0.27160 (6)	0.0507*
H112	0.0873 (2)	0.8414 (9)	0.25759 (6)	0.0507*
H122	0.1414 (2)	0.8960 (9)	0.24669 (6)	0.0507*
H161b2	0.1475 (2)	−1.0314 (9)	0.45913 (6)	0.0507*
H162b2	0.0758 (2)	−1.0533 (9)	0.45828 (6)	0.0507*
H163b2	0.1166 (2)	−1.2893 (9)	0.46110 (6)	0.0507*
H151b2	0.1498 (2)	−1.2493 (9)	0.43574 (6)	0.0507*
H152b2	0.0782 (2)	−1.2755 (9)	0.43493 (6)	0.0507*
H141b2	0.0685 (2)	−0.8574 (9)	0.43256 (6)	0.0507*
H142b2	0.1401 (2)	−0.8314 (9)	0.43335 (6)	0.0507*
H131b2	0.1424 (2)	−1.0533 (9)	0.41001 (6)	0.0507*
H132b2	0.0707 (2)	−1.0751 (9)	0.40917 (6)	0.0507*
H121b2	0.0629 (2)	−0.6556 (9)	0.40701 (6)	0.0507*
H122b2	0.1345 (2)	−0.6354 (9)	0.40764 (6)	0.0507*
H111b2	0.0633 (2)	−0.8735 (9)	0.38358 (6)	0.0507*
H112b2	0.1350 (2)	−0.8551 (9)	0.38422 (6)	0.0507*
H101b2	0.1280 (3)	−0.4356 (11)	0.38214 (6)	0.0507*
H102b2	0.0566 (2)	−0.4536 (12)	0.38154 (6)	0.0507*
H91b2	0.1281 (2)	−0.6529 (9)	0.35858 (6)	0.0507*
H92b2	0.0563 (2)	−0.6701 (9)	0.35798 (6)	0.0507*
H81b2	0.0498 (2)	−0.2509 (9)	0.35610 (6)	0.0507*
H82b2	0.1215 (2)	−0.2334 (9)	0.35675 (6)	0.0507*
H71b2	0.1217 (2)	−0.4458 (9)	0.33309 (6)	0.0507*
H72b2	0.0500 (2)	−0.4644 (9)	0.33244 (6)	0.0507*
H61b2	0.0434 (2)	−0.0438 (9)	0.33099 (6)	0.0507*
H62b2	0.1151 (2)	−0.0273 (9)	0.33137 (6)	0.0507*
H51b2	0.1132 (2)	−0.2408 (9)	0.30760 (6)	0.0507*
H52b2	0.0414 (2)	−0.2503 (9)	0.30717 (6)	0.0507*
H41b2	0.1098 (2)	0.1785 (9)	0.30611 (6)	0.0507*
H42b2	0.0381 (2)	0.1712 (9)	0.30598 (6)	0.0507*
H31b2	0.0343 (2)	−0.0404 (9)	0.28212 (6)	0.0507*
H32b2	0.1059 (2)	−0.0262 (9)	0.28221 (6)	0.0507*
H21b2	0.0779 (2)	0.4223 (9)	0.28535 (6)	0.0507*
H22b2	0.0231 (2)	0.3267 (9)	0.27388 (6)	0.0507*
H212	0.1397 (2)	0.4934 (9)	0.23876 (6)	0.0507*
H161c2	0.0528 (2)	−1.0390 (9)	0.01736 (6)	0.0507*
H162c2	0.0097 (2)	−0.8245 (9)	0.01093 (6)	0.0507*
H163c2	0.0713 (3)	−0.8759 (9)	0.00293 (6)	0.0507*
H151c2	0.1252 (2)	−0.7589 (9)	0.02623 (6)	0.0507*
H152c2	0.0830 (2)	−0.5434 (9)	0.01956 (6)	0.0507*
H141c2	0.0119 (2)	−0.6429 (9)	0.03724 (6)	0.0507*
H142c2	0.0529 (2)	−0.8631 (9)	0.04374 (6)	0.0507*
H131c2	0.1278 (2)	−0.5902 (9)	0.05259 (6)	0.0507*
H132c2	0.0862 (2)	−0.3709 (9)	0.04624 (6)	0.0507*
H121c2	0.0149 (2)	−0.4760 (9)	0.06396 (6)	0.0507*
H122c2	0.0572 (2)	−0.6928 (9)	0.07042 (6)	0.0507*
H111c2	0.0889 (2)	−0.1985 (9)	0.07260 (6)	0.0507*
H112c2	0.1310 (2)	−0.4154 (9)	0.07907 (6)	0.0507*
H101c2	0.0606 (2)	−0.5178 (9)	0.09698 (6)	0.0507*
H102c2	0.0183 (2)	−0.3016 (9)	0.09049 (6)	0.0507*
H91c2	0.0923 (2)	−0.0236 (9)	0.09890 (6)	0.0507*
H92c2	0.1346 (2)	−0.2398 (9)	0.10538 (6)	0.0507*
H81c2	0.0221 (2)	−0.1259 (9)	0.11693 (6)	0.0507*
H82c2	0.0648 (2)	−0.3411 (9)	0.12344 (6)	0.0507*
H71c2	0.1387 (2)	−0.0614 (9)	0.13161 (6)	0.0507*
H72c2	0.0960 (2)	0.1537 (9)	0.12512 (6)	0.0507*
H61c2	0.0264 (2)	0.0522 (9)	0.14330 (6)	0.0507*
H62c2	0.0694 (2)	−0.1621 (9)	0.14983 (6)	0.0507*
H51c2	0.1433 (2)	0.1196 (9)	0.15780 (6)	0.0507*
H52c2	0.1001 (2)	0.3335 (9)	0.15133 (6)	0.0507*
H41c2	0.0312 (2)	0.2328 (9)	0.16965 (6)	0.0507*
H42c2	0.0740 (2)	0.0173 (9)	0.17607 (6)	0.0507*
H31c2	0.1052 (2)	0.5122 (9)	0.17773 (6)	0.0507*
H32c2	0.1484 (2)	0.2973 (9)	0.18401 (6)	0.0507*
H21c2	0.1060 (2)	0.2807 (9)	0.20586 (6)	0.0507*
H22c2	0.0407 (2)	0.2648 (9)	0.19686 (6)	0.0507*
H312	0.0486 (2)	0.8119 (9)	0.23181 (6)	0.0507*
H322	0.0301 (2)	0.5385 (9)	0.22781 (6)	0.0507*

Geometric parameters (Å, º) top

O1a1—C1a1	1.330 (3)	O1a2—C1a2	1.331 (4)
O1a1—C11	1.461 (3)	O1a2—C12	1.461 (3)
C1a1—O1a1	1.330 (3)	C1a2—O1a2	1.331 (4)
C1a1—C2a1	1.500 (2)	C1a2—C2a2	1.499 (4)
C1a1—O2a1	1.200 (3)	C1a2—O2a2	1.203 (8)
C2a1—C1a1	1.500 (2)	C2a2—C1a2	1.499 (4)
C2a1—C3a1	1.5190 (18)	C2a2—C3a2	1.518 (3)
C2a1—H21a1	1.000 (3)	C2a2—H21a2	1.000 (6)
C2a1—H22a1	1.000 (5)	C2a2—H22a2	1.000 (6)
O2a1—C1a1	1.200 (3)	O2a2—C1a2	1.203 (8)
C3a1—C2a1	1.5190 (18)	C3a2—C2a2	1.518 (3)
C3a1—C4a1	1.5192 (18)	C3a2—C4a2	1.518 (3)
C3a1—H31a1	1.000 (4)	C3a2—H31a2	1.000 (5)
C3a1—H32a1	1.000 (4)	C3a2—H32a2	1.000 (5)
C4a1—C3a1	1.5192 (18)	C4a2—C3a2	1.518 (3)
C4a1—C5a1	1.5184 (18)	C4a2—C5a2	1.518 (3)
C4a1—H41a1	1.000 (5)	C4a2—H41a2	1.000 (5)
C4a1—H42a1	1.000 (3)	C4a2—H42a2	1.000 (6)
C5a1—C4a1	1.5184 (18)	C5a2—C4a2	1.518 (3)
C5a1—C6a1	1.5190 (18)	C5a2—C6a2	1.518 (3)
C5a1—H51a1	1.000 (5)	C5a2—H51a2	1.000 (5)
C5a1—H52a1	1.000 (3)	C5a2—H52a2	1.000 (5)
C6a1—C5a1	1.5190 (18)	C6a2—C5a2	1.518 (3)
C6a1—C7a1	1.5191 (18)	C6a2—C7a2	1.519 (3)
C6a1—H61a1	1.000 (5)	C6a2—H61a2	1.000 (5)
C6a1—H62a1	1.000 (3)	C6a2—H62a2	1.000 (6)
C7a1—C6a1	1.5191 (18)	C7a2—C6a2	1.519 (3)
C7a1—C8a1	1.5197 (18)	C7a2—C8a2	1.519 (3)
C7a1—H71a1	1.000 (5)	C7a2—H71a2	1.000 (5)
C7a1—H72a1	1.000 (3)	C7a2—H72a2	1.000 (6)
C8a1—C7a1	1.5197 (18)	C8a2—C7a2	1.519 (3)
C8a1—C9a1	1.5198 (18)	C8a2—C9a2	1.520 (3)
C8a1—H81a1	1.000 (5)	C8a2—H81a2	1.000 (5)
C8a1—H82a1	1.000 (3)	C8a2—H82a2	1.000 (6)
C9a1—C8a1	1.5198 (18)	C9a2—C8a2	1.520 (3)
C9a1—C10a1	1.5199 (18)	C9a2—C10a2	1.519 (3)
C9a1—H91a1	1.000 (5)	C9a2—H91a2	1.000 (5)
C9a1—H92a1	1.000 (3)	C9a2—H92a2	1.000 (6)
C10a1—C9a1	1.5199 (18)	C10a2—C9a2	1.519 (3)
C10a1—C11a1	1.5199 (18)	C10a2—C11a2	1.520 (3)
C10a1—H101a1	1.000 (5)	C10a2—H101a2	1.000 (5)
C10a1—H102a1	1.000 (3)	C10a2—H102a2	1.000 (6)
C11a1—C10a1	1.5199 (18)	C11a2—C10a2	1.520 (3)
C11a1—C12a1	1.5208 (18)	C11a2—C12a2	1.520 (3)
C11a1—H111a1	1.000 (5)	C11a2—H111a2	1.000 (5)
C11a1—H112a1	1.000 (3)	C11a2—H112a2	1.000 (6)
C12a1—C11a1	1.5208 (18)	C12a2—C11a2	1.520 (3)
C12a1—C13a1	1.5211 (18)	C12a2—C13a2	1.520 (3)
C12a1—H121a1	1.000 (5)	C12a2—H121a2	1.000 (5)
C12a1—H122a1	1.000 (3)	C12a2—H122a2	1.000 (6)
C13a1—C12a1	1.5211 (18)	C13a2—C12a2	1.520 (3)
C13a1—C14a1	1.5214 (18)	C13a2—C14a2	1.521 (3)
C13a1—H131a1	1.000 (5)	C13a2—H131a2	1.000 (5)
C13a1—H132a1	1.000 (4)	C13a2—H132a2	1.000 (6)
C14a1—C13a1	1.5214 (18)	C14a2—C13a2	1.521 (3)
C14a1—C15a1	1.5222 (18)	C14a2—C15a2	1.521 (3)
C14a1—H141a1	1.000 (5)	C14a2—H141a2	1.000 (5)
C14a1—H142a1	1.000 (3)	C14a2—H142a2	1.000 (6)
C15a1—C14a1	1.5222 (18)	C15a2—C14a2	1.521 (3)
C15a1—C16a1	1.5213 (18)	C15a2—C16a2	1.522 (3)
C15a1—H151a1	1.000 (5)	C15a2—H151a2	1.000 (5)
C15a1—H152a1	1.000 (4)	C15a2—H152a2	1.000 (6)
C16a1—C15a1	1.5213 (18)	C16a2—C15a2	1.522 (3)
C16a1—C17a1	1.5214 (18)	C16a2—C17a2	1.521 (3)
C16a1—H161a1	1.000 (5)	C16a2—H161a2	1.000 (5)
C16a1—H162a1	1.000 (4)	C16a2—H162a2	1.000 (6)
C17a1—C16a1	1.5214 (18)	C17a2—C16a2	1.521 (3)
C17a1—C18a1	1.5205 (18)	C17a2—C18a2	1.521 (3)
C17a1—H171a1	1.000 (5)	C17a2—H171a2	1.000 (5)
C17a1—H172a1	1.000 (4)	C17a2—H172a2	1.000 (6)
C18a1—C17a1	1.5205 (18)	C18a2—C17a2	1.521 (3)
C18a1—H181a1	1.000 (4)	C18a2—H181a2	1.000 (6)
C18a1—H182a1	1.000 (5)	C18a2—H182a2	1.000 (5)
C18a1—H183a1	1.000 (5)	C18a2—H183a2	1.000 (5)
C11—O1a1	1.461 (3)	C12—O1a2	1.461 (3)
C11—C21	1.5009 (18)	C12—C22	1.500 (2)
C11—H111	1.000 (4)	C12—H112	1.000 (6)
C11—H121	1.000 (5)	C12—H122	1.000 (6)
C21—C11	1.5009 (18)	C22—C12	1.500 (2)
C21—O1b1	1.462 (2)	C22—O1b2	1.460 (3)
C21—C31	1.5013 (19)	C22—C32	1.500 (2)
C21—H211	1.000 (5)	C22—H212	1.000 (6)
O1b1—C21	1.462 (2)	O1b2—C22	1.460 (3)
O1b1—C1b1	1.332 (3)	O1b2—C1b2	1.331 (3)
C1b1—O1b1	1.332 (3)	C1b2—O1b2	1.331 (3)
C1b1—C2b1	1.500 (2)	C1b2—C2b2	1.498 (2)
C1b1—O2b1	1.200 (4)	C1b2—O2b2	1.200 (3)
C2b1—C1b1	1.500 (2)	C2b2—C1b2	1.498 (2)
C2b1—C3b1	1.5216 (18)	C2b2—C3b2	1.519 (2)
C2b1—H21b1	1.000 (5)	C2b2—H21b2	1.000 (5)
C2b1—H22b1	1.000 (4)	C2b2—H22b2	1.000 (5)
O2b1—C1b1	1.200 (4)	O2b2—C1b2	1.200 (3)
C3b1—C2b1	1.5216 (18)	C3b2—C2b2	1.519 (2)
C3b1—C4b1	1.5204 (18)	C3b2—C4b2	1.518 (2)
C3b1—H31b1	1.000 (3)	C3b2—H31b2	1.000 (5)
C3b1—H32b1	1.000 (4)	C3b2—H32b2	1.000 (6)
C4b1—C3b1	1.5204 (18)	C4b2—C3b2	1.518 (2)
C4b1—C5b1	1.5214 (18)	C4b2—C5b2	1.519 (2)
C4b1—H41b1	1.000 (3)	C4b2—H41b2	1.000 (5)
C4b1—H42b1	1.000 (4)	C4b2—H42b2	1.000 (6)
C5b1—C4b1	1.5214 (18)	C5b2—C4b2	1.519 (2)
C5b1—C6b1	1.5206 (18)	C5b2—C6b2	1.518 (2)
C5b1—H51b1	1.000 (4)	C5b2—H51b2	1.000 (6)
C5b1—H52b1	1.000 (3)	C5b2—H52b2	1.000 (5)
C6b1—C5b1	1.5206 (18)	C6b2—C5b2	1.518 (2)
C6b1—C7b1	1.5206 (18)	C6b2—C7b2	1.519 (2)
C6b1—H61b1	1.000 (4)	C6b2—H61b2	1.000 (6)
C6b1—H62b1	1.000 (3)	C6b2—H62b2	1.000 (5)
C7b1—C6b1	1.5206 (18)	C7b2—C6b2	1.519 (2)
C7b1—C8b1	1.5207 (18)	C7b2—C8b2	1.519 (2)
C7b1—H71b1	1.000 (4)	C7b2—H71b2	1.000 (6)
C7b1—H72b1	1.000 (3)	C7b2—H72b2	1.000 (5)
C8b1—C7b1	1.5207 (18)	C8b2—C7b2	1.519 (2)
C8b1—C9b1	1.5209 (18)	C8b2—C9b2	1.519 (2)
C8b1—H81b1	1.000 (4)	C8b2—H81b2	1.000 (6)
C8b1—H82b1	1.000 (3)	C8b2—H82b2	1.000 (5)
C9b1—C8b1	1.5209 (18)	C9b2—C8b2	1.519 (2)
C9b1—C10b1	1.5209 (18)	C9b2—C10b2	1.519 (2)
C9b1—H91b1	1.000 (4)	C9b2—H91b2	1.000 (6)
C9b1—H92b1	1.000 (3)	C9b2—H92b2	1.000 (5)
C10b1—C9b1	1.5209 (18)	C10b2—C9b2	1.519 (2)
C10b1—C11b1	1.5209 (18)	C10b2—C11b2	1.519 (2)
C10b1—H101b1	1.000 (3)	C10b2—H101b2	1.000 (6)
C10b1—H102b1	1.000 (4)	C10b2—H102b2	1.000 (6)
C11b1—C10b1	1.5209 (18)	C11b2—C10b2	1.519 (2)
C11b1—C12b1	1.5217 (18)	C11b2—C12b2	1.519 (2)
C11b1—H111b1	1.000 (3)	C11b2—H111b2	1.000 (5)
C11b1—H112b1	1.000 (4)	C11b2—H112b2	1.000 (6)
C12b1—C11b1	1.5217 (18)	C12b2—C11b2	1.519 (2)
C12b1—C13b1	1.5210 (18)	C12b2—C13b2	1.520 (2)
C12b1—H121b1	1.000 (4)	C12b2—H121b2	1.000 (6)
C12b1—H122b1	1.000 (3)	C12b2—H122b2	1.000 (5)
C13b1—C12b1	1.5210 (18)	C13b2—C12b2	1.520 (2)
C13b1—C14b1	1.5223 (18)	C13b2—C14b2	1.521 (2)
C13b1—H131b1	1.000 (4)	C13b2—H131b2	1.000 (6)
C13b1—H132b1	1.000 (3)	C13b2—H132b2	1.000 (5)
C14b1—C13b1	1.5223 (18)	C14b2—C13b2	1.521 (2)
C14b1—C15b1	1.5209 (18)	C14b2—C15b2	1.520 (2)
C14b1—H141b1	1.000 (4)	C14b2—H141b2	1.000 (6)
C14b1—H142b1	1.000 (3)	C14b2—H142b2	1.000 (5)
C15b1—C14b1	1.5209 (18)	C15b2—C14b2	1.520 (2)
C15b1—C16b1	1.5211 (18)	C15b2—C16b2	1.521 (3)
C15b1—H151b1	1.000 (4)	C15b2—H151b2	1.000 (6)
C15b1—H152b1	1.000 (3)	C15b2—H152b2	1.000 (5)
C16b1—C15b1	1.5211 (18)	C16b2—C15b2	1.521 (3)
C16b1—H161b1	1.000 (3)	C16b2—H161b2	1.000 (5)
C16b1—H162b1	1.000 (4)	C16b2—H162b2	1.000 (6)
C16b1—H163b1	1.000 (4)	C16b2—H163b2	1.000 (5)
C31—C21	1.5013 (19)	C32—C22	1.500 (2)
C31—O1c1	1.462 (2)	C32—O1c2	1.460 (3)
C31—H311	1.000 (4)	C32—H312	1.000 (6)
C31—H321	1.000 (3)	C32—H322	1.000 (5)
O1c1—C31	1.462 (2)	O1c2—C32	1.460 (3)
O1c1—C1c1	1.331 (2)	O1c2—C1c2	1.329 (3)
C1c1—O1c1	1.331 (2)	C1c2—O1c2	1.329 (3)
C1c1—C2c1	1.499 (2)	C1c2—C2c2	1.500 (2)
C1c1—O2c1	1.200 (4)	C1c2—O2c2	1.200 (4)
C2c1—C1c1	1.499 (2)	C2c2—C1c2	1.500 (2)
C2c1—C3c1	1.5198 (18)	C2c2—C3c2	1.520 (3)
C2c1—H21c1	1.000 (4)	C2c2—H21c2	1.000 (5)
C2c1—H22c1	1.000 (4)	C2c2—H22c2	1.000 (5)
O2c1—C1c1	1.200 (4)	O2c2—C1c2	1.200 (4)
C3c1—C2c1	1.5198 (18)	C3c2—C2c2	1.520 (3)
C3c1—C4c1	1.5189 (18)	C3c2—C4c2	1.520 (3)
C3c1—H31c1	1.000 (4)	C3c2—H31c2	1.000 (5)
C3c1—H32c1	1.000 (4)	C3c2—H32c2	1.000 (5)
C4c1—C3c1	1.5189 (18)	C4c2—C3c2	1.520 (3)
C4c1—C5c1	1.5195 (18)	C4c2—C5c2	1.520 (3)
C4c1—H41c1	1.000 (4)	C4c2—H41c2	1.000 (5)
C4c1—H42c1	1.000 (4)	C4c2—H42c2	1.000 (5)
C5c1—C4c1	1.5195 (18)	C5c2—C4c2	1.520 (3)
C5c1—C6c1	1.5192 (18)	C5c2—C6c2	1.521 (3)
C5c1—H51c1	1.000 (4)	C5c2—H51c2	1.000 (5)
C5c1—H52c1	1.000 (4)	C5c2—H52c2	1.000 (5)
C6c1—C5c1	1.5192 (18)	C6c2—C5c2	1.521 (3)
C6c1—C7c1	1.5198 (18)	C6c2—C7c2	1.520 (3)
C6c1—H61c1	1.000 (4)	C6c2—H61c2	1.000 (5)
C6c1—H62c1	1.000 (4)	C6c2—H62c2	1.000 (5)
C7c1—C6c1	1.5198 (18)	C7c2—C6c2	1.520 (3)
C7c1—C8c1	1.5195 (18)	C7c2—C8c2	1.520 (3)
C7c1—H71c1	1.000 (4)	C7c2—H71c2	1.000 (5)
C7c1—H72c1	1.000 (4)	C7c2—H72c2	1.000 (5)
C8c1—C7c1	1.5195 (18)	C8c2—C7c2	1.520 (3)
C8c1—C9c1	1.5192 (18)	C8c2—C9c2	1.520 (3)
C8c1—H81c1	1.000 (4)	C8c2—H81c2	1.000 (5)
C8c1—H82c1	1.000 (4)	C8c2—H82c2	1.000 (5)
C9c1—C8c1	1.5192 (18)	C9c2—C8c2	1.520 (3)
C9c1—C10c1	1.5201 (18)	C9c2—C10c2	1.520 (3)
C9c1—H91c1	1.000 (4)	C9c2—H91c2	1.000 (5)
C9c1—H92c1	1.000 (5)	C9c2—H92c2	1.000 (5)
C10c1—C9c1	1.5201 (18)	C10c2—C9c2	1.520 (3)
C10c1—C11c1	1.5190 (18)	C10c2—C11c2	1.521 (3)
C10c1—H101c1	1.000 (4)	C10c2—H101c2	1.000 (5)
C10c1—H102c1	1.000 (5)	C10c2—H102c2	1.000 (5)
C11c1—C10c1	1.5190 (18)	C11c2—C10c2	1.521 (3)
C11c1—C12c1	1.5206 (18)	C11c2—C12c2	1.522 (3)
C11c1—H111c1	1.000 (4)	C11c2—H111c2	1.000 (5)
C11c1—H112c1	1.000 (5)	C11c2—H112c2	1.000 (5)
C12c1—C11c1	1.5206 (18)	C12c2—C11c2	1.522 (3)
C12c1—C13c1	1.5197 (18)	C12c2—C13c2	1.522 (3)
C12c1—H121c1	1.000 (5)	C12c2—H121c2	1.000 (5)
C12c1—H122c1	1.000 (4)	C12c2—H122c2	1.000 (5)
C13c1—C12c1	1.5197 (18)	C13c2—C12c2	1.522 (3)
C13c1—C14c1	1.5205 (18)	C13c2—C14c2	1.522 (3)
C13c1—H131c1	1.000 (5)	C13c2—H131c2	1.000 (5)
C13c1—H132c1	1.000 (4)	C13c2—H132c2	1.000 (5)
C14c1—C13c1	1.5205 (18)	C14c2—C13c2	1.522 (3)
C14c1—C15c1	1.5205 (18)	C14c2—C15c2	1.522 (3)
C14c1—H141c1	1.000 (5)	C14c2—H141c2	1.000 (5)
C14c1—H142c1	1.000 (4)	C14c2—H142c2	1.000 (5)
C15c1—C14c1	1.5205 (18)	C15c2—C14c2	1.522 (3)
C15c1—C16c1	1.5205 (18)	C15c2—C16c2	1.521 (3)
C15c1—H151c1	1.000 (5)	C15c2—H151c2	1.000 (5)
C15c1—H152c1	1.000 (4)	C15c2—H152c2	1.000 (5)
C16c1—C15c1	1.5205 (18)	C16c2—C15c2	1.521 (3)
C16c1—H161c1	1.000 (4)	C16c2—H161c2	1.000 (5)
C16c1—H162c1	1.000 (4)	C16c2—H162c2	1.000 (5)
C16c1—H163c1	1.000 (4)	C16c2—H163c2	1.000 (6)
H181a1—C18a1	1.000 (4)	H181a2—C18a2	1.000 (6)
H182a1—C18a1	1.000 (5)	H182a2—C18a2	1.000 (5)
H183a1—C18a1	1.000 (5)	H183a2—C18a2	1.000 (5)
H171a1—C17a1	1.000 (5)	H171a2—C17a2	1.000 (5)
H172a1—C17a1	1.000 (4)	H172a2—C17a2	1.000 (6)
H161a1—C16a1	1.000 (5)	H161a2—C16a2	1.000 (5)
H162a1—C16a1	1.000 (4)	H162a2—C16a2	1.000 (6)
H151a1—C15a1	1.000 (5)	H151a2—C15a2	1.000 (5)
H152a1—C15a1	1.000 (4)	H152a2—C15a2	1.000 (6)
H141a1—C14a1	1.000 (5)	H141a2—C14a2	1.000 (5)
H142a1—C14a1	1.000 (3)	H142a2—C14a2	1.000 (6)
H131a1—C13a1	1.000 (5)	H131a2—C13a2	1.000 (5)
H132a1—C13a1	1.000 (4)	H132a2—C13a2	1.000 (6)
H121a1—C12a1	1.000 (5)	H121a2—C12a2	1.000 (5)
H122a1—C12a1	1.000 (3)	H122a2—C12a2	1.000 (6)
H111a1—C11a1	1.000 (5)	H111a2—C11a2	1.000 (5)
H112a1—C11a1	1.000 (3)	H112a2—C11a2	1.000 (6)
H101a1—C10a1	1.000 (5)	H101a2—C10a2	1.000 (5)
H102a1—C10a1	1.000 (3)	H102a2—C10a2	1.000 (6)
H91a1—C9a1	1.000 (5)	H91a2—C9a2	1.000 (5)
H92a1—C9a1	1.000 (3)	H92a2—C9a2	1.000 (6)
H81a1—C8a1	1.000 (5)	H81a2—C8a2	1.000 (5)
H82a1—C8a1	1.000 (3)	H82a2—C8a2	1.000 (6)
H71a1—C7a1	1.000 (5)	H71a2—C7a2	1.000 (5)
H72a1—C7a1	1.000 (3)	H72a2—C7a2	1.000 (6)
H61a1—C6a1	1.000 (5)	H61a2—C6a2	1.000 (5)
H62a1—C6a1	1.000 (3)	H62a2—C6a2	1.000 (6)
H51a1—C5a1	1.000 (5)	H51a2—C5a2	1.000 (5)
H52a1—C5a1	1.000 (3)	H52a2—C5a2	1.000 (5)
H41a1—C4a1	1.000 (5)	H41a2—C4a2	1.000 (5)
H42a1—C4a1	1.000 (3)	H42a2—C4a2	1.000 (6)
H31a1—C3a1	1.000 (4)	H31a2—C3a2	1.000 (5)
H32a1—C3a1	1.000 (4)	H32a2—C3a2	1.000 (5)
H21a1—C2a1	1.000 (3)	H21a2—C2a2	1.000 (6)
H22a1—C2a1	1.000 (5)	H22a2—C2a2	1.000 (6)
H111—C11	1.000 (4)	H112—C12	1.000 (6)
H121—C11	1.000 (5)	H122—C12	1.000 (6)
H161b1—C16b1	1.000 (3)	H161b2—C16b2	1.000 (5)
H162b1—C16b1	1.000 (4)	H162b2—C16b2	1.000 (6)
H163b1—C16b1	1.000 (4)	H163b2—C16b2	1.000 (5)
H151b1—C15b1	1.000 (4)	H151b2—C15b2	1.000 (6)
H152b1—C15b1	1.000 (3)	H152b2—C15b2	1.000 (5)
H141b1—C14b1	1.000 (4)	H141b2—C14b2	1.000 (6)
H142b1—C14b1	1.000 (3)	H142b2—C14b2	1.000 (5)
H131b1—C13b1	1.000 (4)	H131b2—C13b2	1.000 (6)
H132b1—C13b1	1.000 (3)	H132b2—C13b2	1.000 (5)
H121b1—C12b1	1.000 (4)	H121b2—C12b2	1.000 (6)
H122b1—C12b1	1.000 (3)	H122b2—C12b2	1.000 (5)
H111b1—C11b1	1.000 (3)	H111b2—C11b2	1.000 (5)
H112b1—C11b1	1.000 (4)	H112b2—C11b2	1.000 (6)
H101b1—C10b1	1.000 (3)	H101b2—C10b2	1.000 (6)
H102b1—C10b1	1.000 (4)	H102b2—C10b2	1.000 (6)
H91b1—C9b1	1.000 (4)	H91b2—C9b2	1.000 (6)
H92b1—C9b1	1.000 (3)	H92b2—C9b2	1.000 (5)
H81b1—C8b1	1.000 (4)	H81b2—C8b2	1.000 (6)
H82b1—C8b1	1.000 (3)	H82b2—C8b2	1.000 (5)
H71b1—C7b1	1.000 (4)	H71b2—C7b2	1.000 (6)
H72b1—C7b1	1.000 (3)	H72b2—C7b2	1.000 (5)
H61b1—C6b1	1.000 (4)	H61b2—C6b2	1.000 (6)
H62b1—C6b1	1.000 (3)	H62b2—C6b2	1.000 (5)
H51b1—C5b1	1.000 (4)	H51b2—C5b2	1.000 (6)
H52b1—C5b1	1.000 (3)	H52b2—C5b2	1.000 (5)
H41b1—C4b1	1.000 (3)	H41b2—C4b2	1.000 (5)
H42b1—C4b1	1.000 (4)	H42b2—C4b2	1.000 (6)
H31b1—C3b1	1.000 (3)	H31b2—C3b2	1.000 (5)
H32b1—C3b1	1.000 (4)	H32b2—C3b2	1.000 (6)
H21b1—C2b1	1.000 (5)	H21b2—C2b2	1.000 (5)
H22b1—C2b1	1.000 (4)	H22b2—C2b2	1.000 (5)
H211—C21	1.000 (5)	H212—C22	1.000 (6)
H161c1—C16c1	1.000 (4)	H161c2—C16c2	1.000 (5)
H162c1—C16c1	1.000 (4)	H162c2—C16c2	1.000 (5)
H163c1—C16c1	1.000 (4)	H163c2—C16c2	1.000 (6)
H151c1—C15c1	1.000 (5)	H151c2—C15c2	1.000 (5)
H152c1—C15c1	1.000 (4)	H152c2—C15c2	1.000 (5)
H141c1—C14c1	1.000 (5)	H141c2—C14c2	1.000 (5)
H142c1—C14c1	1.000 (4)	H142c2—C14c2	1.000 (5)
H131c1—C13c1	1.000 (5)	H131c2—C13c2	1.000 (5)
H132c1—C13c1	1.000 (4)	H132c2—C13c2	1.000 (5)
H121c1—C12c1	1.000 (5)	H121c2—C12c2	1.000 (5)
H122c1—C12c1	1.000 (4)	H122c2—C12c2	1.000 (5)
H111c1—C11c1	1.000 (4)	H111c2—C11c2	1.000 (5)
H112c1—C11c1	1.000 (5)	H112c2—C11c2	1.000 (5)
H101c1—C10c1	1.000 (4)	H101c2—C10c2	1.000 (5)
H102c1—C10c1	1.000 (5)	H102c2—C10c2	1.000 (5)
H91c1—C9c1	1.000 (4)	H91c2—C9c2	1.000 (5)
H92c1—C9c1	1.000 (5)	H92c2—C9c2	1.000 (5)
H81c1—C8c1	1.000 (4)	H81c2—C8c2	1.000 (5)
H82c1—C8c1	1.000 (4)	H82c2—C8c2	1.000 (5)
H71c1—C7c1	1.000 (4)	H71c2—C7c2	1.000 (5)
H72c1—C7c1	1.000 (4)	H72c2—C7c2	1.000 (5)
H61c1—C6c1	1.000 (4)	H61c2—C6c2	1.000 (5)
H62c1—C6c1	1.000 (4)	H62c2—C6c2	1.000 (5)
H51c1—C5c1	1.000 (4)	H51c2—C5c2	1.000 (5)
H52c1—C5c1	1.000 (4)	H52c2—C5c2	1.000 (5)
H41c1—C4c1	1.000 (4)	H41c2—C4c2	1.000 (5)
H42c1—C4c1	1.000 (4)	H42c2—C4c2	1.000 (5)
H31c1—C3c1	1.000 (4)	H31c2—C3c2	1.000 (5)
H32c1—C3c1	1.000 (4)	H32c2—C3c2	1.000 (5)
H21c1—C2c1	1.000 (4)	H21c2—C2c2	1.000 (5)
H22c1—C2c1	1.000 (4)	H22c2—C2c2	1.000 (5)
H311—C31	1.000 (4)	H312—C32	1.000 (6)
H321—C31	1.000 (3)	H322—C32	1.000 (5)

C1a1—O1a1—C11	116.98 (16)	C1a2—O1a2—C12	117.03 (12)
O1a1—C1a1—C2a1	110.99 (15)	O1a2—C1a2—C2a2	111.0 (3)
O1a1—C1a1—O2a1	124.5 (2)	O1a2—C1a2—O2a2	124.4 (4)
C2a1—C1a1—O2a1	124.5 (2)	C2a2—C1a2—O2a2	124.3 (3)
C1a1—C2a1—C3a1	109.85 (11)	C1a2—C2a2—C3a2	109.85 (19)
C1a1—C2a1—H21a1	109.4 (2)	C1a2—C2a2—H21a2	109.4 (3)
C1a1—C2a1—H22a1	109.4 (2)	C1a2—C2a2—H22a2	109.4 (4)
C3a1—C2a1—H21a1	109.40 (19)	C3a2—C2a2—H21a2	109.4 (4)
C3a1—C2a1—H22a1	109.39 (19)	C3a2—C2a2—H22a2	109.4 (3)
H21a1—C2a1—H22a1	109.4 (3)	H21a2—C2a2—H22a2	109.4 (5)
C2a1—C3a1—C4a1	109.87 (11)	C2a2—C3a2—C4a2	109.88 (18)
C2a1—C3a1—H31a1	109.39 (19)	C2a2—C3a2—H31a2	109.4 (4)
C2a1—C3a1—H32a1	109.4 (2)	C2a2—C3a2—H32a2	109.4 (3)
C4a1—C3a1—H31a1	109.4 (2)	C4a2—C3a2—H31a2	109.4 (3)
C4a1—C3a1—H32a1	109.4 (2)	C4a2—C3a2—H32a2	109.4 (4)
H31a1—C3a1—H32a1	109.4 (3)	H31a2—C3a2—H32a2	109.4 (4)
C3a1—C4a1—C5a1	109.79 (11)	C3a2—C4a2—C5a2	109.85 (14)
C3a1—C4a1—H41a1	109.4 (2)	C3a2—C4a2—H41a2	109.4 (3)
C3a1—C4a1—H42a1	109.4 (2)	C3a2—C4a2—H42a2	109.4 (4)
C5a1—C4a1—H41a1	109.41 (19)	C5a2—C4a2—H41a2	109.4 (3)
C5a1—C4a1—H42a1	109.4 (2)	C5a2—C4a2—H42a2	109.4 (3)
H41a1—C4a1—H42a1	109.4 (3)	H41a2—C4a2—H42a2	109.4 (4)
C4a1—C5a1—C6a1	109.94 (11)	C4a2—C5a2—C6a2	109.92 (14)
C4a1—C5a1—H51a1	109.37 (19)	C4a2—C5a2—H51a2	109.4 (3)
C4a1—C5a1—H52a1	109.4 (2)	C4a2—C5a2—H52a2	109.4 (3)
C6a1—C5a1—H51a1	109.4 (2)	C6a2—C5a2—H51a2	109.4 (4)
C6a1—C5a1—H52a1	109.4 (2)	C6a2—C5a2—H52a2	109.4 (4)
H51a1—C5a1—H52a1	109.4 (3)	H51a2—C5a2—H52a2	109.4 (5)
C5a1—C6a1—C7a1	109.71 (11)	C5a2—C6a2—C7a2	109.93 (14)
C5a1—C6a1—H61a1	109.4 (2)	C5a2—C6a2—H61a2	109.4 (3)
C5a1—C6a1—H62a1	109.4 (2)	C5a2—C6a2—H62a2	109.4 (4)
C7a1—C6a1—H61a1	109.43 (19)	C7a2—C6a2—H61a2	109.4 (3)
C7a1—C6a1—H62a1	109.4 (2)	C7a2—C6a2—H62a2	109.4 (3)
H61a1—C6a1—H62a1	109.4 (3)	H61a2—C6a2—H62a2	109.4 (4)
C6a1—C7a1—C8a1	110.05 (11)	C6a2—C7a2—C8a2	109.84 (14)
C6a1—C7a1—H71a1	109.35 (19)	C6a2—C7a2—H71a2	109.4 (3)
C6a1—C7a1—H72a1	109.4 (2)	C6a2—C7a2—H72a2	109.4 (3)
C8a1—C7a1—H71a1	109.4 (2)	C8a2—C7a2—H71a2	109.4 (4)
C8a1—C7a1—H72a1	109.4 (2)	C8a2—C7a2—H72a2	109.4 (4)
H71a1—C7a1—H72a1	109.4 (3)	H71a2—C7a2—H72a2	109.4 (5)
C7a1—C8a1—C9a1	109.70 (11)	C7a2—C8a2—C9a2	110.10 (14)
C7a1—C8a1—H81a1	109.4 (2)	C7a2—C8a2—H81a2	109.3 (3)
C7a1—C8a1—H82a1	109.4 (2)	C7a2—C8a2—H82a2	109.3 (4)
C9a1—C8a1—H81a1	109.43 (19)	C9a2—C8a2—H81a2	109.3 (3)
C9a1—C8a1—H82a1	109.4 (2)	C9a2—C8a2—H82a2	109.4 (3)
H81a1—C8a1—H82a1	109.4 (3)	H81a2—C8a2—H82a2	109.3 (4)
C8a1—C9a1—C10a1	110.08 (11)	C8a2—C9a2—C10a2	109.75 (14)
C8a1—C9a1—H91a1	109.35 (19)	C8a2—C9a2—H91a2	109.4 (3)
C8a1—C9a1—H92a1	109.4 (2)	C8a2—C9a2—H92a2	109.4 (3)
C10a1—C9a1—H91a1	109.4 (2)	C10a2—C9a2—H91a2	109.4 (4)
C10a1—C9a1—H92a1	109.4 (2)	C10a2—C9a2—H92a2	109.4 (4)
H91a1—C9a1—H92a1	109.4 (3)	H91a2—C9a2—H92a2	109.4 (5)
C9a1—C10a1—C11a1	109.69 (11)	C9a2—C10a2—C11a2	110.20 (14)
C9a1—C10a1—H101a1	109.43 (19)	C9a2—C10a2—H101a2	109.3 (3)
C9a1—C10a1—H102a1	109.4 (2)	C9a2—C10a2—H102a2	109.3 (4)
C11a1—C10a1—H101a1	109.43 (19)	C11a2—C10a2—H101a2	109.3 (3)
C11a1—C10a1—H102a1	109.4 (2)	C11a2—C10a2—H102a2	109.3 (3)
H101a1—C10a1—H102a1	109.4 (3)	H101a2—C10a2—H102a2	109.3 (4)
C10a1—C11a1—C12a1	110.12 (11)	C10a2—C11a2—C12a2	109.71 (14)
C10a1—C11a1—H111a1	109.34 (19)	C10a2—C11a2—H111a2	109.4 (3)
C10a1—C11a1—H112a1	109.3 (2)	C10a2—C11a2—H112a2	109.4 (3)
C12a1—C11a1—H111a1	109.4 (2)	C12a2—C11a2—H111a2	109.5 (4)
C12a1—C11a1—H112a1	109.3 (2)	C12a2—C11a2—H112a2	109.4 (4)
H111a1—C11a1—H112a1	109.3 (3)	H111a2—C11a2—H112a2	109.4 (5)
C11a1—C12a1—C13a1	109.71 (11)	C11a2—C12a2—C13a2	110.23 (14)
C11a1—C12a1—H121a1	109.42 (19)	C11a2—C12a2—H121a2	109.3 (3)
C11a1—C12a1—H122a1	109.4 (2)	C11a2—C12a2—H122a2	109.3 (4)
C13a1—C12a1—H121a1	109.43 (19)	C13a2—C12a2—H121a2	109.3 (3)
C13a1—C12a1—H122a1	109.4 (2)	C13a2—C12a2—H122a2	109.4 (3)
H121a1—C12a1—H122a1	109.4 (3)	H121a2—C12a2—H122a2	109.3 (4)
C12a1—C13a1—C14a1	110.15 (11)	C12a2—C13a2—C14a2	109.75 (14)
C12a1—C13a1—H131a1	109.33 (19)	C12a2—C13a2—H131a2	109.4 (4)
C12a1—C13a1—H132a1	109.3 (2)	C12a2—C13a2—H132a2	109.4 (3)
C14a1—C13a1—H131a1	109.34 (19)	C14a2—C13a2—H131a2	109.5 (4)
C14a1—C13a1—H132a1	109.3 (2)	C14a2—C13a2—H132a2	109.4 (4)
H131a1—C13a1—H132a1	109.3 (3)	H131a2—C13a2—H132a2	109.4 (5)
C13a1—C14a1—C15a1	109.80 (11)	C13a2—C14a2—C15a2	110.21 (14)
C13a1—C14a1—H141a1	109.41 (19)	C13a2—C14a2—H141a2	109.3 (3)
C13a1—C14a1—H142a1	109.4 (2)	C13a2—C14a2—H142a2	109.3 (4)
C15a1—C14a1—H141a1	109.41 (19)	C15a2—C14a2—H141a2	109.3 (3)
C15a1—C14a1—H142a1	109.4 (2)	C15a2—C14a2—H142a2	109.4 (3)
H141a1—C14a1—H142a1	109.4 (3)	H141a2—C14a2—H142a2	109.3 (4)
C14a1—C15a1—C16a1	110.07 (11)	C14a2—C15a2—C16a2	109.91 (14)
C14a1—C15a1—H151a1	109.36 (19)	C14a2—C15a2—H151a2	109.4 (4)
C14a1—C15a1—H152a1	109.4 (2)	C14a2—C15a2—H152a2	109.4 (3)
C16a1—C15a1—H151a1	109.35 (19)	C16a2—C15a2—H151a2	109.4 (4)
C16a1—C15a1—H152a1	109.4 (2)	C16a2—C15a2—H152a2	109.4 (4)
H151a1—C15a1—H152a1	109.4 (3)	H151a2—C15a2—H152a2	109.4 (4)
C15a1—C16a1—C17a1	109.90 (11)	C15a2—C16a2—C17a2	110.13 (14)
C15a1—C16a1—H161a1	109.39 (19)	C15a2—C16a2—H161a2	109.4 (3)
C15a1—C16a1—H162a1	109.4 (2)	C15a2—C16a2—H162a2	109.3 (4)
C17a1—C16a1—H161a1	109.38 (19)	C17a2—C16a2—H161a2	109.3 (3)
C17a1—C16a1—H162a1	109.4 (2)	C17a2—C16a2—H162a2	109.3 (3)
H161a1—C16a1—H162a1	109.4 (3)	H161a2—C16a2—H162a2	109.3 (4)
C16a1—C17a1—C18a1	109.94 (11)	C16a2—C17a2—C18a2	110.00 (15)
C16a1—C17a1—H171a1	109.38 (19)	C16a2—C17a2—H171a2	109.4 (4)
C16a1—C17a1—H172a1	109.4 (2)	C16a2—C17a2—H172a2	109.4 (3)
C18a1—C17a1—H171a1	109.38 (19)	C18a2—C17a2—H171a2	109.3 (4)
C18a1—C17a1—H172a1	109.4 (2)	C18a2—C17a2—H172a2	109.4 (4)
H171a1—C17a1—H172a1	109.4 (3)	H171a2—C17a2—H172a2	109.4 (5)
C17a1—C18a1—H181a1	109.5 (2)	C17a2—C18a2—H181a2	109.5 (4)
C17a1—C18a1—H182a1	109.48 (19)	C17a2—C18a2—H182a2	109.5 (4)
C17a1—C18a1—H183a1	109.47 (19)	C17a2—C18a2—H183a2	109.5 (3)
H181a1—C18a1—H182a1	109.5 (3)	H181a2—C18a2—H182a2	109.5 (5)
H181a1—C18a1—H183a1	109.5 (3)	H181a2—C18a2—H183a2	109.4 (5)
H182a1—C18a1—H183a1	109.5 (3)	H182a2—C18a2—H183a2	109.5 (5)
O1a1—C11—C21	110.00 (13)	O1a2—C12—C22	109.85 (15)
O1a1—C11—H111	109.4 (2)	O1a2—C12—H112	109.4 (3)
O1a1—C11—H121	109.4 (2)	O1a2—C12—H122	109.4 (3)
C21—C11—H111	109.36 (19)	C22—C12—H112	109.4 (3)
C21—C11—H121	109.37 (19)	C22—C12—H122	109.4 (3)
H111—C11—H121	109.4 (3)	H112—C12—H122	109.4 (5)
C11—C21—O1b1	110.00 (16)	C12—C22—O1b2	109.86 (15)
C11—C21—C31	109.82 (11)	C12—C22—C32	110.01 (15)
C11—C21—H211	109.41 (19)	C12—C22—H212	109.0 (3)
O1b1—C21—C31	108.76 (15)	O1b2—C22—C32	109.98 (15)
O1b1—C21—H211	109.4 (2)	O1b2—C22—H212	109.0 (3)
C31—C21—H211	109.4 (2)	C32—C22—H212	109.0 (3)
C21—O1b1—C1b1	117.14 (17)	C22—O1b2—C1b2	116.96 (17)
O1b1—C1b1—C2b1	110.89 (17)	O1b2—C1b2—C2b2	111.00 (15)
O1b1—C1b1—O2b1	124.5 (2)	O1b2—C1b2—O2b2	124.6 (2)
C2b1—C1b1—O2b1	124.4 (2)	C2b2—C1b2—O2b2	124.4 (2)
C1b1—C2b1—C3b1	110.06 (11)	C1b2—C2b2—C3b2	109.90 (16)
C1b1—C2b1—H21b1	109.4 (2)	C1b2—C2b2—H21b2	109.4 (3)
C1b1—C2b1—H22b1	109.4 (2)	C1b2—C2b2—H22b2	109.4 (3)
C3b1—C2b1—H21b1	109.4 (2)	C3b2—C2b2—H21b2	109.4 (3)
C3b1—C2b1—H22b1	109.4 (2)	C3b2—C2b2—H22b2	109.4 (4)
H21b1—C2b1—H22b1	109.4 (3)	H21b2—C2b2—H22b2	109.4 (4)
C2b1—C3b1—C4b1	109.74 (10)	C2b2—C3b2—C4b2	109.83 (14)
C2b1—C3b1—H31b1	109.4 (2)	C2b2—C3b2—H31b2	109.4 (3)
C2b1—C3b1—H32b1	109.4 (2)	C2b2—C3b2—H32b2	109.4 (3)
C4b1—C3b1—H31b1	109.4 (2)	C4b2—C3b2—H31b2	109.4 (4)
C4b1—C3b1—H32b1	109.42 (19)	C4b2—C3b2—H32b2	109.4 (3)
H31b1—C3b1—H32b1	109.4 (3)	H31b2—C3b2—H32b2	109.4 (4)
C3b1—C4b1—C5b1	110.20 (10)	C3b2—C4b2—C5b2	110.01 (14)
C3b1—C4b1—H41b1	109.3 (2)	C3b2—C4b2—H41b2	109.4 (4)
C3b1—C4b1—H42b1	109.3 (2)	C3b2—C4b2—H42b2	109.4 (3)
C5b1—C4b1—H41b1	109.3 (2)	C5b2—C4b2—H41b2	109.4 (3)
C5b1—C4b1—H42b1	109.3 (2)	C5b2—C4b2—H42b2	109.4 (4)
H41b1—C4b1—H42b1	109.3 (3)	H41b2—C4b2—H42b2	109.4 (4)
C4b1—C5b1—C6b1	109.58 (10)	C4b2—C5b2—C6b2	109.68 (14)
C4b1—C5b1—H51b1	109.5 (2)	C4b2—C5b2—H51b2	109.4 (4)
C4b1—C5b1—H52b1	109.5 (2)	C4b2—C5b2—H52b2	109.4 (3)
C6b1—C5b1—H51b1	109.45 (19)	C6b2—C5b2—H51b2	109.4 (3)
C6b1—C5b1—H52b1	109.5 (2)	C6b2—C5b2—H52b2	109.4 (4)
H51b1—C5b1—H52b1	109.4 (3)	H51b2—C5b2—H52b2	109.4 (4)
C5b1—C6b1—C7b1	110.30 (10)	C5b2—C6b2—C7b2	110.16 (14)
C5b1—C6b1—H61b1	109.31 (19)	C5b2—C6b2—H61b2	109.3 (3)
C5b1—C6b1—H62b1	109.3 (2)	C5b2—C6b2—H62b2	109.3 (4)
C7b1—C6b1—H61b1	109.3 (2)	C7b2—C6b2—H61b2	109.3 (4)
C7b1—C6b1—H62b1	109.3 (2)	C7b2—C6b2—H62b2	109.3 (3)
H61b1—C6b1—H62b1	109.3 (3)	H61b2—C6b2—H62b2	109.3 (4)
C6b1—C7b1—C8b1	109.53 (10)	C6b2—C7b2—C8b2	109.62 (14)
C6b1—C7b1—H71b1	109.5 (2)	C6b2—C7b2—H71b2	109.4 (4)
C6b1—C7b1—H72b1	109.5 (2)	C6b2—C7b2—H72b2	109.4 (3)
C8b1—C7b1—H71b1	109.47 (19)	C8b2—C7b2—H71b2	109.5 (3)
C8b1—C7b1—H72b1	109.5 (2)	C8b2—C7b2—H72b2	109.5 (4)
H71b1—C7b1—H72b1	109.5 (3)	H71b2—C7b2—H72b2	109.4 (4)
C7b1—C8b1—C9b1	110.32 (10)	C7b2—C8b2—C9b2	110.19 (14)
C7b1—C8b1—H81b1	109.30 (19)	C7b2—C8b2—H81b2	109.3 (3)
C7b1—C8b1—H82b1	109.3 (2)	C7b2—C8b2—H82b2	109.3 (4)
C9b1—C8b1—H81b1	109.3 (2)	C9b2—C8b2—H81b2	109.3 (4)
C9b1—C8b1—H82b1	109.3 (2)	C9b2—C8b2—H82b2	109.3 (3)
H81b1—C8b1—H82b1	109.3 (3)	H81b2—C8b2—H82b2	109.3 (4)
C8b1—C9b1—C10b1	109.54 (10)	C8b2—C9b2—C10b2	109.69 (14)
C8b1—C9b1—H91b1	109.5 (2)	C8b2—C9b2—H91b2	109.4 (4)
C8b1—C9b1—H92b1	109.5 (2)	C8b2—C9b2—H92b2	109.4 (3)
C10b1—C9b1—H91b1	109.46 (19)	C10b2—C9b2—H91b2	109.4 (3)
C10b1—C9b1—H92b1	109.5 (2)	C10b2—C9b2—H92b2	109.4 (4)
H91b1—C9b1—H92b1	109.5 (3)	H91b2—C9b2—H92b2	109.4 (4)
C9b1—C10b1—C11b1	110.30 (10)	C9b2—C10b2—C11b2	110.17 (14)
C9b1—C10b1—H101b1	109.3 (2)	C9b2—C10b2—H101b2	109.5 (4)
C9b1—C10b1—H102b1	109.30 (19)	C9b2—C10b2—H102b2	109.5 (4)
C11b1—C10b1—H101b1	109.3 (2)	C11b2—C10b2—H101b2	109.5 (4)
C11b1—C10b1—H102b1	109.3 (2)	C11b2—C10b2—H102b2	109.5 (4)
H101b1—C10b1—H102b1	109.3 (3)	H101b2—C10b2—H102b2	108.7 (5)
C10b1—C11b1—C12b1	109.61 (10)	C10b2—C11b2—C12b2	109.74 (14)
C10b1—C11b1—H111b1	109.4 (2)	C10b2—C11b2—H111b2	109.4 (3)
C10b1—C11b1—H112b1	109.4 (2)	C10b2—C11b2—H112b2	109.4 (4)
C12b1—C11b1—H111b1	109.5 (2)	C12b2—C11b2—H111b2	109.4 (4)
C12b1—C11b1—H112b1	109.45 (19)	C12b2—C11b2—H112b2	109.4 (3)
H111b1—C11b1—H112b1	109.4 (3)	H111b2—C11b2—H112b2	109.4 (4)
C11b1—C12b1—C13b1	110.23 (10)	C11b2—C12b2—C13b2	110.10 (14)
C11b1—C12b1—H121b1	109.32 (19)	C11b2—C12b2—H121b2	109.3 (3)
C11b1—C12b1—H122b1	109.3 (2)	C11b2—C12b2—H122b2	109.3 (4)
C13b1—C12b1—H121b1	109.3 (2)	C13b2—C12b2—H121b2	109.4 (4)
C13b1—C12b1—H122b1	109.3 (2)	C13b2—C12b2—H122b2	109.4 (3)
H121b1—C12b1—H122b1	109.3 (3)	H121b2—C12b2—H122b2	109.4 (4)
C12b1—C13b1—C14b1	109.78 (10)	C12b2—C13b2—C14b2	109.87 (14)
C12b1—C13b1—H131b1	109.4 (2)	C12b2—C13b2—H131b2	109.4 (4)
C12b1—C13b1—H132b1	109.4 (2)	C12b2—C13b2—H132b2	109.4 (3)
C14b1—C13b1—H131b1	109.41 (19)	C14b2—C13b2—H131b2	109.4 (3)
C14b1—C13b1—H132b1	109.4 (2)	C14b2—C13b2—H132b2	109.4 (4)
H131b1—C13b1—H132b1	109.4 (3)	H131b2—C13b2—H132b2	109.4 (4)
C13b1—C14b1—C15b1	110.05 (10)	C13b2—C14b2—C15b2	110.07 (14)
C13b1—C14b1—H141b1	109.36 (19)	C13b2—C14b2—H141b2	109.4 (3)
C13b1—C14b1—H142b1	109.4 (2)	C13b2—C14b2—H142b2	109.4 (4)
C15b1—C14b1—H141b1	109.4 (2)	C15b2—C14b2—H141b2	109.4 (4)
C15b1—C14b1—H142b1	109.4 (2)	C15b2—C14b2—H142b2	109.4 (3)
H141b1—C14b1—H142b1	109.4 (3)	H141b2—C14b2—H142b2	109.4 (4)
C14b1—C15b1—C16b1	109.93 (11)	C14b2—C15b2—C16b2	109.97 (15)
C14b1—C15b1—H151b1	109.4 (2)	C14b2—C15b2—H151b2	109.4 (4)
C14b1—C15b1—H152b1	109.4 (2)	C14b2—C15b2—H152b2	109.4 (3)
C16b1—C15b1—H151b1	109.38 (19)	C16b2—C15b2—H151b2	109.4 (3)
C16b1—C15b1—H152b1	109.4 (2)	C16b2—C15b2—H152b2	109.4 (4)
H151b1—C15b1—H152b1	109.4 (3)	H151b2—C15b2—H152b2	109.4 (4)
C15b1—C16b1—H161b1	109.5 (2)	C15b2—C16b2—H161b2	109.5 (4)
C15b1—C16b1—H162b1	109.49 (19)	C15b2—C16b2—H162b2	109.5 (3)
C15b1—C16b1—H163b1	109.5 (2)	C15b2—C16b2—H163b2	109.5 (4)
H161b1—C16b1—H162b1	109.5 (3)	H161b2—C16b2—H162b2	109.5 (5)
H161b1—C16b1—H163b1	109.5 (3)	H161b2—C16b2—H163b2	109.4 (4)
H162b1—C16b1—H163b1	109.5 (3)	H162b2—C16b2—H163b2	109.4 (5)
C21—C31—O1c1	109.93 (14)	C22—C32—O1c2	109.88 (15)
C21—C31—H311	109.4 (2)	C22—C32—H312	109.4 (3)
C21—C31—H321	109.4 (2)	C22—C32—H322	109.4 (3)
O1c1—C31—H311	109.4 (2)	O1c2—C32—H312	109.4 (4)
O1c1—C31—H321	109.4 (2)	O1c2—C32—H322	109.4 (4)
H311—C31—H321	109.4 (3)	H312—C32—H322	109.4 (4)
C31—O1c1—C1c1	117.09 (17)	C32—O1c2—C1c2	117.01 (18)
O1c1—C1c1—C2c1	110.88 (15)	O1c2—C1c2—C2c2	110.99 (18)
O1c1—C1c1—O2c1	124.46 (19)	O1c2—C1c2—O2c2	124.5 (2)
C2c1—C1c1—O2c1	124.42 (17)	C2c2—C1c2—O2c2	124.5 (2)
C1c1—C2c1—C3c1	109.99 (12)	C1c2—C2c2—C3c2	110.02 (15)
C1c1—C2c1—H21c1	109.4 (2)	C1c2—C2c2—H21c2	109.3 (3)
C1c1—C2c1—H22c1	109.4 (2)	C1c2—C2c2—H22c2	109.4 (3)
C3c1—C2c1—H21c1	109.4 (2)	C3c2—C2c2—H21c2	109.3 (3)
C3c1—C2c1—H22c1	109.37 (19)	C3c2—C2c2—H22c2	109.4 (3)
H21c1—C2c1—H22c1	109.4 (3)	H21c2—C2c2—H22c2	109.4 (4)
C2c1—C3c1—C4c1	109.63 (10)	C2c2—C3c2—C4c2	109.94 (15)
C2c1—C3c1—H31c1	109.43 (19)	C2c2—C3c2—H31c2	109.4 (3)
C2c1—C3c1—H32c1	109.43 (18)	C2c2—C3c2—H32c2	109.4 (3)
C4c1—C3c1—H31c1	109.44 (19)	C4c2—C3c2—H31c2	109.4 (3)
C4c1—C3c1—H32c1	109.43 (17)	C4c2—C3c2—H32c2	109.4 (3)
H31c1—C3c1—H32c1	109.5 (2)	H31c2—C3c2—H32c2	109.4 (5)
C3c1—C4c1—C5c1	110.14 (11)	C3c2—C4c2—C5c2	109.96 (15)
C3c1—C4c1—H41c1	109.34 (19)	C3c2—C4c2—H41c2	109.4 (3)
C3c1—C4c1—H42c1	109.3 (2)	C3c2—C4c2—H42c2	109.4 (3)
C5c1—C4c1—H41c1	109.34 (19)	C5c2—C4c2—H41c2	109.4 (3)
C5c1—C4c1—H42c1	109.3 (2)	C5c2—C4c2—H42c2	109.4 (4)
H41c1—C4c1—H42c1	109.3 (3)	H41c2—C4c2—H42c2	109.4 (5)
C4c1—C5c1—C6c1	109.51 (11)	C4c2—C5c2—C6c2	110.05 (15)
C4c1—C5c1—H51c1	109.46 (19)	C4c2—C5c2—H51c2	109.4 (3)
C4c1—C5c1—H52c1	109.5 (2)	C4c2—C5c2—H52c2	109.3 (4)
C6c1—C5c1—H51c1	109.47 (19)	C6c2—C5c2—H51c2	109.4 (3)
C6c1—C5c1—H52c1	109.5 (2)	C6c2—C5c2—H52c2	109.4 (3)
H51c1—C5c1—H52c1	109.5 (3)	H51c2—C5c2—H52c2	109.4 (5)
C5c1—C6c1—C7c1	110.25 (11)	C5c2—C6c2—C7c2	109.88 (15)
C5c1—C6c1—H61c1	109.31 (19)	C5c2—C6c2—H61c2	109.4 (3)
C5c1—C6c1—H62c1	109.3 (2)	C5c2—C6c2—H62c2	109.4 (3)
C7c1—C6c1—H61c1	109.31 (19)	C7c2—C6c2—H61c2	109.4 (3)
C7c1—C6c1—H62c1	109.3 (2)	C7c2—C6c2—H62c2	109.4 (4)
H61c1—C6c1—H62c1	109.3 (3)	H61c2—C6c2—H62c2	109.4 (5)
C6c1—C7c1—C8c1	109.47 (11)	C6c2—C7c2—C8c2	110.16 (15)
C6c1—C7c1—H71c1	109.47 (19)	C6c2—C7c2—H71c2	109.3 (3)
C6c1—C7c1—H72c1	109.5 (2)	C6c2—C7c2—H72c2	109.3 (4)
C8c1—C7c1—H71c1	109.47 (19)	C8c2—C7c2—H71c2	109.3 (3)
C8c1—C7c1—H72c1	109.5 (2)	C8c2—C7c2—H72c2	109.3 (3)
H71c1—C7c1—H72c1	109.5 (3)	H71c2—C7c2—H72c2	109.3 (5)
C7c1—C8c1—C9c1	110.28 (11)	C7c2—C8c2—C9c2	109.76 (15)
C7c1—C8c1—H81c1	109.31 (19)	C7c2—C8c2—H81c2	109.4 (3)
C7c1—C8c1—H82c1	109.3 (2)	C7c2—C8c2—H82c2	109.4 (3)
C9c1—C8c1—H81c1	109.31 (19)	C9c2—C8c2—H81c2	109.4 (3)
C9c1—C8c1—H82c1	109.3 (2)	C9c2—C8c2—H82c2	109.4 (4)
H81c1—C8c1—H82c1	109.3 (3)	H81c2—C8c2—H82c2	109.4 (5)
C8c1—C9c1—C10c1	109.50 (11)	C8c2—C9c2—C10c2	110.19 (15)
C8c1—C9c1—H91c1	109.5 (2)	C8c2—C9c2—H91c2	109.3 (4)
C8c1—C9c1—H92c1	109.46 (19)	C8c2—C9c2—H92c2	109.3 (3)
C10c1—C9c1—H91c1	109.5 (2)	C10c2—C9c2—H91c2	109.4 (3)
C10c1—C9c1—H92c1	109.47 (19)	C10c2—C9c2—H92c2	109.3 (3)
H91c1—C9c1—H92c1	109.5 (3)	H91c2—C9c2—H92c2	109.3 (5)
C9c1—C10c1—C11c1	110.17 (11)	C9c2—C10c2—C11c2	109.80 (15)
C9c1—C10c1—H101c1	109.3 (2)	C9c2—C10c2—H101c2	109.4 (3)
C9c1—C10c1—H102c1	109.33 (19)	C9c2—C10c2—H102c2	109.4 (3)
C11c1—C10c1—H101c1	109.3 (2)	C11c2—C10c2—H101c2	109.4 (4)
C11c1—C10c1—H102c1	109.33 (19)	C11c2—C10c2—H102c2	109.5 (3)
H101c1—C10c1—H102c1	109.3 (3)	H101c2—C10c2—H102c2	109.4 (5)
C10c1—C11c1—C12c1	109.70 (11)	C10c2—C11c2—C12c2	110.26 (15)
C10c1—C11c1—H111c1	109.4 (2)	C10c2—C11c2—H111c2	109.3 (4)
C10c1—C11c1—H112c1	109.42 (19)	C10c2—C11c2—H112c2	109.3 (3)
C12c1—C11c1—H111c1	109.4 (2)	C12c2—C11c2—H111c2	109.4 (3)
C12c1—C11c1—H112c1	109.42 (19)	C12c2—C11c2—H112c2	109.3 (3)
H111c1—C11c1—H112c1	109.4 (3)	H111c2—C11c2—H112c2	109.3 (5)
C11c1—C12c1—C13c1	110.00 (11)	C11c2—C12c2—C13c2	109.89 (15)
C11c1—C12c1—H121c1	109.36 (19)	C11c2—C12c2—H121c2	109.4 (3)
C11c1—C12c1—H122c1	109.4 (2)	C11c2—C12c2—H122c2	109.4 (3)
C13c1—C12c1—H121c1	109.37 (19)	C13c2—C12c2—H121c2	109.4 (3)
C13c1—C12c1—H122c1	109.4 (2)	C13c2—C12c2—H122c2	109.4 (4)
H121c1—C12c1—H122c1	109.4 (3)	H121c2—C12c2—H122c2	109.4 (5)
C12c1—C13c1—C14c1	109.86 (11)	C12c2—C13c2—C14c2	110.22 (15)
C12c1—C13c1—H131c1	109.38 (19)	C12c2—C13c2—H131c2	109.3 (3)
C12c1—C13c1—H132c1	109.4 (2)	C12c2—C13c2—H132c2	109.3 (4)
C14c1—C13c1—H131c1	109.40 (19)	C14c2—C13c2—H131c2	109.3 (3)
C14c1—C13c1—H132c1	109.4 (2)	C14c2—C13c2—H132c2	109.3 (3)
H131c1—C13c1—H132c1	109.4 (3)	H131c2—C13c2—H132c2	109.3 (5)
C13c1—C14c1—C15c1	109.90 (11)	C13c2—C14c2—C15c2	109.95 (15)
C13c1—C14c1—H141c1	109.38 (19)	C13c2—C14c2—H141c2	109.4 (3)
C13c1—C14c1—H142c1	109.4 (2)	C13c2—C14c2—H142c2	109.4 (3)
C15c1—C14c1—H141c1	109.39 (19)	C15c2—C14c2—H141c2	109.4 (3)
C15c1—C14c1—H142c1	109.4 (2)	C15c2—C14c2—H142c2	109.4 (4)
H141c1—C14c1—H142c1	109.4 (3)	H141c2—C14c2—H142c2	109.4 (5)
C14c1—C15c1—C16c1	109.93 (11)	C14c2—C15c2—C16c2	110.06 (16)
C14c1—C15c1—H151c1	109.38 (19)	C14c2—C15c2—H151c2	109.4 (3)
C14c1—C15c1—H152c1	109.4 (2)	C14c2—C15c2—H152c2	109.4 (4)
C16c1—C15c1—H151c1	109.38 (19)	C16c2—C15c2—H151c2	109.3 (4)
C16c1—C15c1—H152c1	109.4 (2)	C16c2—C15c2—H152c2	109.3 (3)
H151c1—C15c1—H152c1	109.4 (3)	H151c2—C15c2—H152c2	109.3 (5)
C15c1—C16c1—H161c1	109.5 (2)	C15c2—C16c2—H161c2	109.5 (3)
C15c1—C16c1—H162c1	109.47 (19)	C15c2—C16c2—H162c2	109.5 (4)
C15c1—C16c1—H163c1	109.5 (2)	C15c2—C16c2—H163c2	109.5 (4)
H161c1—C16c1—H162c1	109.5 (3)	H161c2—C16c2—H162c2	109.5 (5)
H161c1—C16c1—H163c1	109.5 (3)	H161c2—C16c2—H163c2	109.4 (5)
H162c1—C16c1—H163c1	109.5 (3)	H162c2—C16c2—H163c2	109.5 (5)

(PSS-BPR2-2_1-XPERT-C_publ) 1-palmitoyl-2,3-disteraoylglycerol top

Crystal data top

C₅₅H₁₀₆O₆	Z = 8
M_r = 863.45	D_x = 1.001 Mg m⁻³
Monoclinic, C2/c	Melting point: 337 K
a = 22.6508 (6) Å	Cu Kα radiation, λ = 1.54059 Å
b = 5.6532 (3) Å	T = 297 K
c = 89.462 (4) Å	Particle morphology: powder
β = 90.012 (6)°	white
V = 11455.5 (8) Å³	cylinder, 12 × 0.7 mm

Data collection top

Xpert-Pro diffractometer	Data collection mode: transmission
Radiation source: Sealed X-ray tube, PANalytical Long Fine Focus Tube	Scan method: continuous
Specimen mounting: capillary	2θ_min = 0.788°, 2θ_max = 44.988°, 2θ_step = 0.008°

Refinement top

Least-squares matrix: full	Profile 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
R_p = 0.069	540 parameters
R_wp = 0.106	547 restraints
R_exp = 0.037	H-atom parameters constrained
R(F²) = 0.12989	(Δ/σ)_max = 0.09
χ² = 9.548	Background 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 points	Preferred 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

C₅₅H₁₀₆O₆	β = 90.012 (6)°
M_r = 863.45	V = 11455.5 (8) Å³
Monoclinic, C2/c	Z = 8
a = 22.6508 (6) Å	Cu Kα radiation, λ = 1.54059 Å
b = 5.6532 (3) Å	T = 297 K
c = 89.462 (4) Å	cylinder, 12 × 0.7 mm

Data collection top

Xpert-Pro diffractometer	Scan method: continuous
Specimen mounting: capillary	2θ_min = 0.788°, 2θ_max = 44.988°, 2θ_step = 0.008°
Data collection mode: transmission

Refinement top

R_p = 0.069	5526 data points
R_wp = 0.106	540 parameters
R_exp = 0.037	547 restraints
R(F²) = 0.12989	H-atom parameters constrained
χ² = 9.548

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
O1a	0.39138 (10)	0.2100 (6)	0.72869 (2)	0.0253*
C1a	0.42596 (7)	0.1114 (6)	0.71840 (2)	0.0253*
C2a	0.38990 (9)	0.0088 (5)	0.70596 (2)	0.0253*
O2a	0.47875 (10)	0.1296 (15)	0.71807 (6)	0.0253*
C3a	0.43081 (9)	−0.0759 (5)	0.69365 (2)	0.0253*
C4a	0.39456 (9)	−0.1793 (4)	0.68098 (2)	0.0253*
C5a	0.43506 (9)	−0.3024 (4)	0.66992 (2)	0.0253*
C6a	0.39861 (9)	−0.4018 (5)	0.65713 (2)	0.0253*
C7a	0.43879 (9)	−0.4877 (5)	0.64467 (2)	0.0253*
C8a	0.40161 (9)	−0.5757 (5)	0.63168 (2)	0.0253*
C9a	0.44118 (9)	−0.6804 (4)	0.61968 (2)	0.0253*
C10a	0.40374 (9)	−0.7931 (4)	0.60752 (2)	0.0253*
C11a	0.44317 (9)	−0.8930 (4)	0.59530 (2)	0.0253*
C12a	0.40552 (9)	−0.9999 (5)	0.58297 (2)	0.0253*
C13a	0.44467 (9)	−1.0942 (5)	0.57052 (2)	0.0253*
C14a	0.40699 (9)	−1.2021 (4)	0.55819 (2)	0.0253*
C15a	0.44604 (9)	−1.3133 (4)	0.54626 (2)	0.0253*
C16a	0.40848 (11)	−1.4204 (5)	0.53389 (3)	0.0253*
C1	0.42030 (9)	0.3081 (4)	0.74191 (2)	0.0253*
C2	0.38425 (8)	0.5056 (3)	0.74850 (2)	0.0253*
O1b	0.34768 (9)	0.6155 (6)	0.73696 (3)	0.0253*
C1b	0.29414 (8)	0.6895 (6)	0.740987 (18)	0.0253*
C2b	0.26237 (10)	0.7987 (4)	0.72799 (2)	0.0253*
O2b	0.27203 (17)	0.6531 (14)	0.75297 (3)	0.0253*
C3b	0.23092 (10)	0.6075 (4)	0.71911 (2)	0.0253*
C4b	0.25478 (11)	0.6028 (4)	0.70326 (2)	0.0253*
C5b	0.23935 (11)	0.3692 (4)	0.69587 (2)	0.0253*
C6b	0.26478 (11)	0.3663 (4)	0.68018 (2)	0.0253*
C7b	0.24392 (11)	0.1478 (4)	0.67184 (2)	0.0253*
C8b	0.26729 (11)	0.1562 (4)	0.65593 (2)	0.0253*
C9b	0.24198 (11)	−0.0462 (4)	0.64678 (2)	0.0253*
C10b	0.26409 (11)	−0.0279 (4)	0.63079 (2)	0.0253*
C11b	0.24376 (11)	−0.2409 (4)	0.62181 (2)	0.0253*
C12b	0.27106 (11)	−0.2339 (4)	0.60630 (2)	0.0253*
C13b	0.24826 (11)	−0.4394 (4)	0.59697 (2)	0.0253*
C14b	0.27130 (11)	−0.4189 (4)	0.58107 (2)	0.0253*
C15b	0.24615 (11)	−0.6166 (4)	0.57146 (2)	0.0253*
C16b	0.27184 (11)	−0.6051 (4)	0.55575 (2)	0.0253*
C17b	0.25372 (11)	−0.8230 (4)	0.54686 (2)	0.0253*
C18b	0.27725 (12)	−0.8083 (5)	0.53096 (2)	0.0253*
C3	0.42430 (10)	0.6873 (4)	0.75540 (2)	0.0253*
O1c	0.4134 (2)	0.7055 (4)	0.77146 (2)	0.0253*
C1c	0.42595 (18)	0.5171 (3)	0.779802 (18)	0.0253*
C2c	0.40612 (13)	0.5537 (3)	0.79560 (2)	0.0253*
O2c	0.4414 (3)	0.3294 (4)	0.77492 (4)	0.0253*
C3c	0.40310 (13)	0.3151 (3)	0.80333 (2)	0.0253*
C4c	0.41044 (13)	0.3469 (3)	0.82006 (2)	0.0253*
C5c	0.41491 (13)	0.1061 (3)	0.82752 (2)	0.0253*
C6c	0.40317 (13)	0.1318 (4)	0.84415 (2)	0.0253*
C7c	0.41553 (13)	−0.1004 (4)	0.85207 (2)	0.0253*
C8c	0.40650 (13)	−0.0685 (3)	0.86877 (2)	0.0253*
C9c	0.41585 (13)	−0.3027 (3)	0.87674 (2)	0.0253*
C10c	0.40313 (13)	−0.2738 (4)	0.89331 (2)	0.0253*
C11c	0.41502 (13)	−0.5049 (4)	0.90145 (2)	0.0253*
C12c	0.40470 (13)	−0.4716 (4)	0.91809 (2)	0.0253*
C13c	0.41603 (13)	−0.7022 (4)	0.92634 (2)	0.0253*
C14c	0.40136 (12)	−0.6728 (4)	0.94283 (2)	0.0253*
C15c	0.41536 (12)	−0.8992 (4)	0.95133 (2)	0.0253*
C16c	0.40210 (13)	−0.8678 (4)	0.96789 (2)	0.0253*
C17c	0.41554 (12)	−1.0950 (4)	0.97633 (2)	0.0253*
C18c	0.39906 (13)	−1.0674 (5)	0.99270 (2)	0.0253*
H161a	0.3859 (3)	−1.5584 (9)	0.53792 (8)	0.0507*
H162a	0.3802 (3)	−1.2991 (10)	0.53003 (8)	0.0507*
H163a	0.4346 (3)	−1.4748 (14)	0.52555 (6)	0.0507*
H151a	0.4707 (3)	−1.4404 (10)	0.55091 (8)	0.0507*
H152a	0.4725 (3)	−1.1895 (10)	0.54191 (8)	0.0507*
H141a	0.3822 (3)	−1.0755 (10)	0.55354 (8)	0.0507*
H142a	0.3807 (3)	−1.3262 (10)	0.56257 (8)	0.0507*
H131a	0.4717 (3)	−1.2176 (10)	0.57468 (8)	0.0507*
H132a	0.4686 (3)	−0.9614 (9)	0.56631 (8)	0.0507*
H121a	0.3786 (3)	−0.8756 (10)	0.57885 (8)	0.0507*
H122a	0.3814 (3)	−1.1322 (9)	0.58719 (8)	0.0507*
H111a	0.4692 (3)	−1.0182 (10)	0.59964 (8)	0.0507*
H112a	0.4681 (3)	−0.7634 (10)	0.59106 (8)	0.0507*
H101a	0.3769 (3)	−0.6709 (10)	0.60314 (8)	0.0507*
H102a	0.3796 (3)	−0.9237 (10)	0.61194 (8)	0.0507*
H91a	0.4674 (3)	−0.8030 (10)	0.62425 (8)	0.0507*
H92a	0.4659 (3)	−0.5519 (10)	0.61523 (8)	0.0507*
H81a	0.3788 (3)	−0.4404 (9)	0.62738 (8)	0.0507*
H82a	0.3736 (3)	−0.6994 (10)	0.63533 (9)	0.0507*
H71a	0.4641 (3)	−0.6195 (9)	0.64848 (8)	0.0507*
H72a	0.4644 (3)	−0.3544 (9)	0.64123 (9)	0.0507*
H61a	0.3719 (3)	−0.2756 (10)	0.65317 (8)	0.0507*
H62a	0.3744 (3)	−0.5372 (9)	0.66087 (9)	0.0507*
H51a	0.4564 (3)	−0.4342 (9)	0.67507 (8)	0.0507*
H52a	0.4644 (3)	−0.1862 (10)	0.66593 (8)	0.0507*
H41a	0.3727 (3)	−0.0492 (10)	0.67581 (8)	0.0507*
H42a	0.3657 (3)	−0.2960 (10)	0.68513 (8)	0.0507*
H31a	0.4545 (3)	0.0605 (9)	0.68983 (8)	0.0507*
H32a	0.4579 (3)	−0.1998 (10)	0.69770 (8)	0.0507*
H21a	0.3662 (3)	−0.1275 (9)	0.70978 (8)	0.0507*
H22a	0.3628 (3)	0.1326 (10)	0.70188 (8)	0.0507*
H11	0.4252 (4)	0.1802 (10)	0.74954 (6)	0.0507*
H12	0.4600 (2)	0.3702 (13)	0.73902 (9)	0.0507*
H181b	0.2647 (4)	−0.6555 (9)	0.52631 (8)	0.0507*
H182b	0.32134 (19)	−0.8168 (16)	0.53111 (10)	0.0507*
H183b	0.2613 (3)	−0.9431 (9)	0.52495 (7)	0.0507*
H171b	0.20967 (19)	−0.8337 (16)	0.54656 (10)	0.0507*
H172b	0.2700 (3)	−0.9677 (9)	0.55179 (8)	0.0507*
H161b	0.31589 (19)	−0.5980 (16)	0.55638 (10)	0.0507*
H162b	0.2569 (3)	−0.4599 (9)	0.55060 (8)	0.0507*
H151b	0.20226 (19)	−0.5993 (15)	0.57093 (10)	0.0507*
H152b	0.2561 (4)	−0.7725 (8)	0.57609 (8)	0.0507*
H141b	0.2592 (4)	−0.2627 (8)	0.57680 (8)	0.0507*
H142b	0.31535 (19)	−0.4299 (16)	0.58117 (10)	0.0507*
H131b	0.2621 (3)	−0.5917 (9)	0.60145 (8)	0.0507*
H132b	0.20413 (19)	−0.4365 (16)	0.59686 (10)	0.0507*
H121b	0.2604 (4)	−0.0813 (9)	0.60133 (8)	0.0507*
H122b	0.31499 (19)	−0.2455 (16)	0.60719 (10)	0.0507*
H111b	0.2563 (4)	−0.3891 (9)	0.62702 (8)	0.0507*
H112b	0.19975 (19)	−0.2381 (16)	0.62092 (10)	0.0507*
H101b	0.2481 (3)	0.1195 (9)	0.62611 (8)	0.0507*
H102b	0.30820 (19)	−0.0215 (16)	0.63079 (10)	0.0507*
H91b	0.19789 (19)	−0.0372 (16)	0.64688 (10)	0.0507*
H92b	0.2549 (4)	−0.2002 (9)	0.65120 (8)	0.0507*
H81b	0.31131 (19)	0.1430 (15)	0.65614 (10)	0.0507*
H82b	0.2559 (4)	0.3101 (9)	0.65124 (8)	0.0507*
H71b	0.19978 (19)	0.1440 (16)	0.67169 (10)	0.0507*
H72b	0.2592 (3)	0.0029 (9)	0.67697 (8)	0.0507*
H61b	0.30886 (19)	0.3651 (16)	0.68079 (10)	0.0507*
H62b	0.2516 (4)	0.5113 (9)	0.67472 (7)	0.0507*
H51b	0.19547 (19)	0.3515 (15)	0.69538 (10)	0.0507*
H52b	0.2565 (3)	0.2359 (9)	0.70180 (7)	0.0507*
H41b	0.2370 (3)	0.7355 (9)	0.69740 (7)	0.0507*
H42b	0.29867 (19)	0.6218 (15)	0.70348 (10)	0.0507*
H31b	0.2378 (4)	0.4501 (8)	0.72391 (8)	0.0507*
H32b	0.1876 (2)	0.6416 (15)	0.71885 (10)	0.0507*
H21b	0.2914 (3)	0.8812 (12)	0.72138 (7)	0.0507*
H22b	0.2328 (3)	0.9159 (10)	0.73173 (9)	0.0507*
H21	0.3580 (3)	0.4391 (13)	0.75646 (6)	0.0507*
H181c	0.4214 (3)	−0.9315 (9)	0.99709 (8)	0.0507*
H182c	0.3557 (2)	−1.0367 (15)	0.99357 (10)	0.0507*
H183c	0.4092 (4)	−1.2158 (9)	0.99822 (7)	0.0507*
H171c	0.4586 (2)	−1.1313 (15)	0.97553 (10)	0.0507*
H172c	0.3923 (3)	−1.2281 (9)	0.97189 (8)	0.0507*
H161c	0.3595 (2)	−0.8269 (15)	0.96921 (10)	0.0507*
H162c	0.4270 (3)	−0.7369 (10)	0.97200 (8)	0.0507*
H151c	0.4581 (2)	−0.9387 (15)	0.95003 (10)	0.0507*
H152c	0.3908 (3)	−1.0315 (9)	0.94727 (8)	0.0507*
H141c	0.3584 (2)	−0.6357 (15)	0.94391 (10)	0.0507*
H142c	0.4252 (3)	−0.5395 (9)	0.94705 (8)	0.0507*
H131c	0.4585 (2)	−0.7467 (14)	0.92523 (10)	0.0507*
H132c	0.3907 (3)	−0.8294 (10)	0.92195 (8)	0.0507*
H121c	0.3630 (2)	−0.4209 (14)	0.91979 (10)	0.0507*
H122c	0.4320 (3)	−0.3470 (10)	0.92196 (8)	0.0507*
H111c	0.4569 (2)	−0.5541 (14)	0.89971 (9)	0.0507*
H112c	0.3879 (3)	−0.6301 (10)	0.89757 (8)	0.0507*
H101c	0.3608 (2)	−0.2283 (14)	0.89469 (10)	0.0507*
H102c	0.4290 (3)	−0.1469 (10)	0.89749 (8)	0.0507*
H91c	0.4577 (2)	−0.3549 (14)	0.87535 (10)	0.0507*
H92c	0.3886 (3)	−0.4241 (10)	0.87243 (8)	0.0507*
H81c	0.3655 (2)	−0.0111 (14)	0.87068 (9)	0.0507*
H82c	0.4354 (3)	0.0504 (10)	0.87263 (8)	0.0507*
H71c	0.4572 (2)	−0.1498 (14)	0.85010 (9)	0.0507*
H72c	0.3880 (3)	−0.2247 (10)	0.84825 (8)	0.0507*
H61c	0.3610 (2)	0.1771 (14)	0.84573 (10)	0.0507*
H62c	0.4294 (3)	0.2577 (10)	0.84834 (8)	0.0507*
H51c	0.4554 (2)	0.0401 (13)	0.82595 (10)	0.0507*
H52c	0.3851 (3)	−0.0034 (11)	0.82303 (8)	0.0507*
H41c	0.3756 (2)	0.4343 (12)	0.82414 (8)	0.0507*
H42c	0.4472 (2)	0.4397 (12)	0.82208 (9)	0.0507*
H31c	0.3640 (2)	0.2398 (13)	0.80122 (9)	0.0507*
H32c	0.4354 (2)	0.2111 (11)	0.79945 (8)	0.0507*
H21c	0.4349 (3)	0.6579 (11)	0.80095 (8)	0.0507*
H22c	0.3662 (2)	0.6291 (13)	0.79569 (10)	0.0507*
H31	0.4169 (4)	0.8445 (8)	0.75062 (8)	0.0507*
H32	0.4664 (2)	0.6407 (14)	0.75370 (9)	0.0507*

Geometric parameters (Å, º) top

O1a—C1a	1.331 (3)	C4c—C3c	1.517 (3)
O1a—C1	1.462 (3)	C4c—C5c	1.519 (3)
C1a—O1a	1.331 (3)	C4c—H41c	1.000 (6)
C1a—C2a	1.498 (3)	C4c—H42c	1.000 (6)
C1a—O2a	1.200 (3)	C5c—C4c	1.519 (3)
C2a—C1a	1.498 (3)	C5c—C6c	1.518 (3)
C2a—C3a	1.517 (3)	C5c—H51c	1.000 (6)
C2a—H21a	0.999 (6)	C5c—H52c	1.000 (7)
C2a—H22a	1.000 (6)	C6c—C5c	1.518 (3)
O2a—C1a	1.200 (3)	C6c—C7c	1.518 (3)
C3a—C2a	1.517 (3)	C6c—H61c	1.000 (6)
C3a—C4a	1.516 (3)	C6c—H62c	1.000 (6)
C3a—H31a	0.999 (6)	C7c—C6c	1.518 (3)
C3a—H32a	1.000 (6)	C7c—C8c	1.519 (3)
C4a—C3a	1.516 (3)	C7c—H71c	1.000 (6)
C4a—C5a	1.518 (3)	C7c—H72c	1.000 (6)
C4a—H41a	1.000 (6)	C8c—C7c	1.519 (3)
C4a—H42a	1.000 (6)	C8c—C9c	1.519 (3)
C5a—C4a	1.518 (3)	C8c—H81c	1.000 (6)
C5a—C6a	1.519 (3)	C8c—H82c	1.000 (6)
C5a—H51a	1.000 (6)	C9c—C8c	1.519 (3)
C5a—H52a	1.000 (6)	C9c—C10c	1.519 (3)
C6a—C5a	1.519 (3)	C9c—H91c	1.000 (6)
C6a—C7a	1.518 (3)	C9c—H92c	1.000 (6)
C6a—H61a	1.000 (6)	C10c—C9c	1.519 (3)
C6a—H62a	1.000 (6)	C10c—C11c	1.520 (3)
C7a—C6a	1.518 (3)	C10c—H101c	1.000 (6)
C7a—C8a	1.519 (3)	C10c—H102c	1.000 (6)
C7a—H71a	1.000 (6)	C11c—C10c	1.520 (3)
C7a—H72a	1.000 (6)	C11c—C12c	1.519 (3)
C8a—C7a	1.519 (3)	C11c—H111c	1.000 (6)
C8a—C9a	1.519 (3)	C11c—H112c	1.000 (6)
C8a—H81a	1.000 (6)	C12c—C11c	1.519 (3)
C8a—H82a	1.000 (6)	C12c—C13c	1.520 (3)
C9a—C8a	1.519 (3)	C12c—H121c	0.999 (6)
C9a—C10a	1.520 (3)	C12c—H122c	0.999 (6)
C9a—H91a	1.000 (6)	C13c—C12c	1.520 (3)
C9a—H92a	1.000 (6)	C13c—C14c	1.521 (3)
C10a—C9a	1.520 (3)	C13c—H131c	1.000 (6)
C10a—C11a	1.520 (3)	C13c—H132c	1.000 (6)
C10a—H101a	1.000 (6)	C14c—C13c	1.521 (3)
C10a—H102a	1.000 (6)	C14c—C15c	1.522 (3)
C11a—C10a	1.520 (3)	C14c—H141c	1.000 (5)
C11a—C12a	1.520 (3)	C14c—H142c	1.000 (6)
C11a—H111a	1.000 (6)	C15c—C14c	1.522 (3)
C11a—H112a	1.000 (6)	C15c—C16c	1.522 (3)
C12a—C11a	1.520 (3)	C15c—H151c	1.000 (6)
C12a—C13a	1.521 (3)	C15c—H152c	1.000 (6)
C12a—H121a	1.000 (6)	C16c—C15c	1.522 (3)
C12a—H122a	1.000 (6)	C16c—C17c	1.521 (3)
C13a—C12a	1.521 (3)	C16c—H161c	1.000 (6)
C13a—C14a	1.522 (3)	C16c—H162c	1.000 (6)
C13a—H131a	1.000 (6)	C17c—C16c	1.521 (3)
C13a—H132a	1.000 (6)	C17c—C18c	1.520 (3)
C14a—C13a	1.522 (3)	C17c—H171c	1.000 (5)
C14a—C15a	1.522 (3)	C17c—H172c	1.000 (6)
C14a—H141a	1.000 (6)	C18c—C17c	1.520 (3)
C14a—H142a	1.000 (6)	C18c—H181c	1.000 (7)
C15a—C14a	1.522 (3)	C18c—H182c	1.000 (5)
C15a—C16a	1.521 (3)	C18c—H183c	1.000 (6)
C15a—H151a	1.000 (6)	H161a—C16a	1.000 (6)
C15a—H152a	1.000 (6)	H162a—C16a	1.000 (6)
C16a—C15a	1.521 (3)	H163a—C16a	1.000 (6)
C16a—H161a	1.000 (6)	H151a—C15a	1.000 (6)
C16a—H162a	1.000 (6)	H152a—C15a	1.000 (6)
C16a—H163a	1.000 (6)	H141a—C14a	1.000 (6)
C1—O1a	1.462 (3)	H142a—C14a	1.000 (6)
C1—C2	1.503 (3)	H131a—C13a	1.000 (6)
C1—H11	1.001 (6)	H132a—C13a	1.000 (6)
C1—H12	1.000 (6)	H121a—C12a	1.000 (6)
C2—C1	1.503 (3)	H122a—C12a	1.000 (6)
C2—O1b	1.462 (3)	H111a—C11a	1.000 (6)
C2—C3	1.503 (3)	H112a—C11a	1.000 (6)
C2—H21	1.001 (6)	H101a—C10a	1.000 (6)
O1b—C2	1.462 (3)	H102a—C10a	1.000 (6)
O1b—C1b	1.332 (3)	H91a—C9a	1.000 (6)
C1b—O1b	1.332 (3)	H92a—C9a	1.000 (6)
C1b—C2b	1.500 (3)	H81a—C8a	1.000 (6)
C1b—O2b	1.201 (3)	H82a—C8a	1.000 (6)
C2b—C1b	1.500 (3)	H71a—C7a	1.000 (6)
C2b—C3b	1.519 (3)	H72a—C7a	1.000 (6)
C2b—H21b	1.001 (6)	H61a—C6a	1.000 (6)
C2b—H22b	1.000 (6)	H62a—C6a	1.000 (6)
O2b—C1b	1.201 (3)	H51a—C5a	1.000 (6)
C3b—C2b	1.519 (3)	H52a—C5a	1.000 (6)
C3b—C4b	1.518 (3)	H41a—C4a	1.000 (6)
C3b—H31b	1.000 (6)	H42a—C4a	1.000 (6)
C3b—H32b	1.000 (5)	H31a—C3a	0.999 (6)
C4b—C3b	1.518 (3)	H32a—C3a	1.000 (6)
C4b—C5b	1.518 (3)	H21a—C2a	0.999 (6)
C4b—H41b	1.000 (6)	H22a—C2a	1.000 (6)
C4b—H42b	1.000 (5)	H11—C1	1.001 (6)
C5b—C4b	1.518 (3)	H12—C1	1.000 (6)
C5b—C6b	1.517 (3)	H181b—C18b	1.000 (6)
C5b—H51b	1.000 (5)	H182b—C18b	1.000 (5)
C5b—H52b	1.000 (6)	H183b—C18b	1.001 (6)
C6b—C5b	1.517 (3)	H171b—C17b	1.000 (5)
C6b—C7b	1.519 (3)	H172b—C17b	1.000 (6)
C6b—H61b	1.000 (5)	H161b—C16b	1.000 (5)
C6b—H62b	1.000 (6)	H162b—C16b	1.000 (6)
C7b—C6b	1.519 (3)	H151b—C15b	1.000 (5)
C7b—C8b	1.519 (3)	H152b—C15b	1.000 (6)
C7b—H71b	1.000 (5)	H141b—C14b	1.000 (6)
C7b—H72b	1.001 (6)	H142b—C14b	1.000 (5)
C8b—C7b	1.519 (3)	H131b—C13b	1.000 (6)
C8b—C9b	1.519 (3)	H132b—C13b	1.000 (5)
C8b—H81b	1.000 (5)	H121b—C12b	1.000 (6)
C8b—H82b	1.000 (6)	H122b—C12b	1.000 (5)
C9b—C8b	1.519 (3)	H111b—C11b	1.000 (6)
C9b—C10b	1.520 (3)	H112b—C11b	1.000 (5)
C9b—H91b	1.000 (5)	H101b—C10b	1.000 (6)
C9b—H92b	1.000 (6)	H102b—C10b	1.000 (5)
C10b—C9b	1.520 (3)	H91b—C9b	1.000 (5)
C10b—C11b	1.519 (3)	H92b—C9b	1.000 (6)
C10b—H101b	1.000 (6)	H81b—C8b	1.000 (5)
C10b—H102b	1.000 (5)	H82b—C8b	1.000 (6)
C11b—C10b	1.519 (3)	H71b—C7b	1.000 (5)
C11b—C12b	1.520 (3)	H72b—C7b	1.001 (6)
C11b—H111b	1.000 (6)	H61b—C6b	1.000 (5)
C11b—H112b	1.000 (5)	H62b—C6b	1.000 (6)
C12b—C11b	1.520 (3)	H51b—C5b	1.000 (5)
C12b—C13b	1.520 (3)	H52b—C5b	1.000 (6)
C12b—H121b	1.000 (6)	H41b—C4b	1.000 (6)
C12b—H122b	1.000 (5)	H42b—C4b	1.000 (5)
C13b—C12b	1.520 (3)	H31b—C3b	1.000 (6)
C13b—C14b	1.520 (3)	H32b—C3b	1.000 (5)
C13b—H131b	1.000 (6)	H21b—C2b	1.001 (6)
C13b—H132b	1.000 (5)	H22b—C2b	1.000 (6)
C14b—C13b	1.520 (3)	H21—C2	1.001 (6)
C14b—C15b	1.521 (3)	H181c—C18c	1.000 (7)
C14b—H141b	1.000 (6)	H182c—C18c	1.000 (5)
C14b—H142b	1.000 (5)	H183c—C18c	1.000 (6)
C15b—C14b	1.521 (3)	H171c—C17c	1.000 (5)
C15b—C16b	1.522 (3)	H172c—C17c	1.000 (6)
C15b—H151b	1.000 (5)	H161c—C16c	1.000 (6)
C15b—H152b	1.000 (6)	H162c—C16c	1.000 (6)
C16b—C15b	1.522 (3)	H151c—C15c	1.000 (6)
C16b—C17b	1.522 (3)	H152c—C15c	1.000 (6)
C16b—H161b	1.000 (5)	H141c—C14c	1.000 (5)
C16b—H162b	1.000 (6)	H142c—C14c	1.000 (6)
C17b—C16b	1.522 (3)	H131c—C13c	1.000 (6)
C17b—C18b	1.521 (3)	H132c—C13c	1.000 (6)
C17b—H171b	1.000 (5)	H121c—C12c	0.999 (6)
C17b—H172b	1.000 (6)	H122c—C12c	0.999 (6)
C18b—C17b	1.521 (3)	H111c—C11c	1.000 (6)
C18b—H181b	1.000 (6)	H112c—C11c	1.000 (6)
C18b—H182b	1.000 (5)	H101c—C10c	1.000 (6)
C18b—H183b	1.001 (6)	H102c—C10c	1.000 (6)
C3—C2	1.503 (3)	H91c—C9c	1.000 (6)
C3—O1c	1.462 (3)	H92c—C9c	1.000 (6)
C3—H31	1.000 (6)	H81c—C8c	1.000 (6)
C3—H32	1.000 (5)	H82c—C8c	1.000 (6)
O1c—C3	1.462 (3)	H71c—C7c	1.000 (6)
O1c—C1c	1.331 (3)	H72c—C7c	1.000 (6)
C1c—O1c	1.331 (3)	H61c—C6c	1.000 (6)
C1c—C2c	1.498 (3)	H62c—C6c	1.000 (6)
C1c—O2c	1.200 (4)	H51c—C5c	1.000 (6)
C2c—C1c	1.498 (3)	H52c—C5c	1.000 (7)
C2c—C3c	1.517 (3)	H41c—C4c	1.000 (6)
C2c—H21c	1.000 (7)	H42c—C4c	1.000 (6)
C2c—H22c	1.000 (6)	H31c—C3c	1.000 (6)
O2c—C1c	1.200 (4)	H32c—C3c	1.000 (6)
C3c—C2c	1.517 (3)	H21c—C2c	1.000 (7)
C3c—C4c	1.517 (3)	H22c—C2c	1.000 (6)
C3c—H31c	1.000 (6)	H31—C3	1.000 (6)
C3c—H32c	1.000 (6)	H32—C3	1.000 (5)

C1a—O1a—C1	117.06 (19)	C11b—C10b—H102b	109.4 (5)
O1a—C1a—C2a	110.80 (16)	H101b—C10b—H102b	109.3 (7)
O1a—C1a—O2a	124.6 (4)	C10b—C11b—C12b	109.81 (18)
C2a—C1a—O2a	123.9 (3)	C10b—C11b—H111b	109.4 (4)
C1a—C2a—C3a	109.19 (16)	C10b—C11b—H112b	109.3 (5)
C1a—C2a—H21a	109.7 (5)	C12b—C11b—H111b	109.4 (4)
C1a—C2a—H22a	109.6 (4)	C12b—C11b—H112b	109.4 (5)
C3a—C2a—H21a	109.5 (4)	H111b—C11b—H112b	109.5 (7)
C3a—C2a—H22a	109.4 (4)	C11b—C12b—C13b	110.05 (18)
H21a—C2a—H22a	109.6 (5)	C11b—C12b—H121b	109.3 (5)
C2a—C3a—C4a	109.48 (16)	C11b—C12b—H122b	109.3 (5)
C2a—C3a—H31a	109.4 (4)	C13b—C12b—H121b	109.5 (4)
C2a—C3a—H32a	109.5 (4)	C13b—C12b—H122b	109.4 (5)
C4a—C3a—H31a	109.4 (5)	H121b—C12b—H122b	109.3 (7)
C4a—C3a—H32a	109.5 (4)	C12b—C13b—C14b	109.80 (18)
H31a—C3a—H32a	109.5 (5)	C12b—C13b—H131b	109.4 (4)
C3a—C4a—C5a	109.67 (16)	C12b—C13b—H132b	109.4 (5)
C3a—C4a—H41a	109.3 (4)	C14b—C13b—H131b	109.4 (5)
C3a—C4a—H42a	109.3 (4)	C14b—C13b—H132b	109.4 (5)
C5a—C4a—H41a	109.5 (4)	H131b—C13b—H132b	109.3 (7)
C5a—C4a—H42a	109.6 (4)	C13b—C14b—C15b	110.16 (18)
H41a—C4a—H42a	109.5 (5)	C13b—C14b—H141b	109.3 (5)
C4a—C5a—C6a	109.41 (16)	C13b—C14b—H142b	109.2 (5)
C4a—C5a—H51a	109.4 (4)	C15b—C14b—H141b	109.3 (4)
C4a—C5a—H52a	109.5 (4)	C15b—C14b—H142b	109.5 (5)
C6a—C5a—H51a	109.5 (4)	H141b—C14b—H142b	109.4 (7)
C6a—C5a—H52a	109.6 (4)	C14b—C15b—C16b	110.33 (18)
H51a—C5a—H52a	109.5 (5)	C14b—C15b—H151b	109.1 (5)
C5a—C6a—C7a	110.20 (16)	C14b—C15b—H152b	109.2 (4)
C5a—C6a—H61a	109.3 (4)	C16b—C15b—H151b	109.4 (5)
C5a—C6a—H62a	109.2 (5)	C16b—C15b—H152b	109.5 (5)
C7a—C6a—H61a	109.3 (4)	H151b—C15b—H152b	109.3 (7)
C7a—C6a—H62a	109.3 (4)	C15b—C16b—C17b	110.19 (18)
H61a—C6a—H62a	109.4 (5)	C15b—C16b—H161b	109.4 (5)
C6a—C7a—C8a	109.50 (16)	C15b—C16b—H162b	109.3 (4)
C6a—C7a—H71a	109.4 (5)	C17b—C16b—H161b	109.3 (5)
C6a—C7a—H72a	109.5 (4)	C17b—C16b—H162b	109.4 (4)
C8a—C7a—H71a	109.5 (4)	H161b—C16b—H162b	109.3 (7)
C8a—C7a—H72a	109.5 (5)	C16b—C17b—C18b	110.49 (19)
H71a—C7a—H72a	109.5 (5)	C16b—C17b—H171b	109.4 (5)
C7a—C8a—C9a	109.96 (16)	C16b—C17b—H172b	109.4 (4)
C7a—C8a—H81a	109.3 (4)	C18b—C17b—H171b	109.2 (5)
C7a—C8a—H82a	109.4 (5)	C18b—C17b—H172b	109.2 (5)
C9a—C8a—H81a	109.3 (4)	H171b—C17b—H172b	109.2 (7)
C9a—C8a—H82a	109.5 (4)	C17b—C18b—H181b	109.6 (5)
H81a—C8a—H82a	109.5 (5)	C17b—C18b—H182b	109.6 (5)
C8a—C9a—C10a	109.89 (16)	C17b—C18b—H183b	109.5 (4)
C8a—C9a—H91a	109.4 (4)	H181b—C18b—H182b	109.4 (7)
C8a—C9a—H92a	109.2 (4)	H181b—C18b—H183b	109.4 (6)
C10a—C9a—H91a	109.5 (4)	H182b—C18b—H183b	109.4 (7)
C10a—C9a—H92a	109.4 (4)	C2—C3—O1c	110.5 (2)
H91a—C9a—H92a	109.5 (5)	C2—C3—H31	109.3 (5)
C9a—C10a—C11a	110.03 (16)	C2—C3—H32	109.4 (5)
C9a—C10a—H101a	109.3 (4)	O1c—C3—H31	109.2 (4)
C9a—C10a—H102a	109.4 (4)	O1c—C3—H32	109.2 (5)
C11a—C10a—H101a	109.4 (4)	H31—C3—H32	109.2 (7)
C11a—C10a—H102a	109.4 (4)	C3—O1c—C1c	117.3 (2)
H101a—C10a—H102a	109.4 (5)	O1c—C1c—C2c	110.8 (2)
C10a—C11a—C12a	109.87 (16)	O1c—C1c—O2c	124.5 (2)
C10a—C11a—H111a	109.3 (4)	C2c—C1c—O2c	123.6 (2)
C10a—C11a—H112a	109.4 (4)	C1c—C2c—C3c	108.70 (15)
C12a—C11a—H111a	109.3 (4)	C1c—C2c—H21c	109.7 (4)
C12a—C11a—H112a	109.4 (4)	C1c—C2c—H22c	109.7 (5)
H111a—C11a—H112a	109.4 (5)	C3c—C2c—H21c	109.6 (4)
C11a—C12a—C13a	110.13 (16)	C3c—C2c—H22c	109.5 (5)
C11a—C12a—H121a	109.3 (4)	H21c—C2c—H22c	109.6 (6)
C11a—C12a—H122a	109.2 (4)	C2c—C3c—C4c	109.82 (16)
C13a—C12a—H121a	109.4 (4)	C2c—C3c—H31c	109.4 (5)
C13a—C12a—H122a	109.4 (4)	C2c—C3c—H32c	109.3 (4)
H121a—C12a—H122a	109.4 (5)	C4c—C3c—H31c	109.5 (5)
C12a—C13a—C14a	110.15 (16)	C4c—C3c—H32c	109.4 (5)
C12a—C13a—H131a	109.2 (4)	H31c—C3c—H32c	109.4 (6)
C12a—C13a—H132a	109.2 (4)	C3c—C4c—C5c	109.52 (15)
C14a—C13a—H131a	109.5 (4)	C3c—C4c—H41c	109.4 (5)
C14a—C13a—H132a	109.4 (4)	C3c—C4c—H42c	109.3 (5)
H131a—C13a—H132a	109.4 (5)	C5c—C4c—H41c	109.6 (4)
C13a—C14a—C15a	110.35 (16)	C5c—C4c—H42c	109.6 (5)
C13a—C14a—H141a	109.2 (4)	H41c—C4c—H42c	109.4 (5)
C13a—C14a—H142a	109.3 (4)	C4c—C5c—C6c	109.44 (16)
C15a—C14a—H141a	109.3 (4)	C4c—C5c—H51c	109.5 (5)
C15a—C14a—H142a	109.3 (4)	C4c—C5c—H52c	109.5 (4)
H141a—C14a—H142a	109.3 (5)	C6c—C5c—H51c	109.5 (5)
C14a—C15a—C16a	110.45 (17)	C6c—C5c—H52c	109.5 (5)
C14a—C15a—H151a	109.3 (4)	H51c—C5c—H52c	109.3 (6)
C14a—C15a—H152a	109.4 (4)	C5c—C6c—C7c	110.04 (16)
C16a—C15a—H151a	109.2 (4)	C5c—C6c—H61c	109.3 (5)
C16a—C15a—H152a	109.3 (4)	C5c—C6c—H62c	109.4 (5)
H151a—C15a—H152a	109.3 (5)	C7c—C6c—H61c	109.4 (5)
C15a—C16a—H161a	109.5 (5)	C7c—C6c—H62c	109.3 (4)
C15a—C16a—H162a	109.7 (4)	H61c—C6c—H62c	109.4 (6)
C15a—C16a—H163a	109.5 (4)	C6c—C7c—C8c	109.37 (16)
H161a—C16a—H162a	109.4 (5)	C6c—C7c—H71c	109.4 (5)
H161a—C16a—H163a	109.3 (6)	C6c—C7c—H72c	109.5 (4)
H162a—C16a—H163a	109.3 (6)	C8c—C7c—H71c	109.5 (5)
O1a—C1—C2	110.85 (19)	C8c—C7c—H72c	109.6 (5)
O1a—C1—H11	109.2 (4)	H71c—C7c—H72c	109.4 (6)
O1a—C1—H12	109.1 (5)	C7c—C8c—C9c	109.84 (16)
C2—C1—H11	109.2 (4)	C7c—C8c—H81c	109.4 (5)
C2—C1—H12	109.3 (5)	C7c—C8c—H82c	109.4 (5)
H11—C1—H12	109.2 (7)	C9c—C8c—H81c	109.4 (5)
C1—C2—O1b	110.26 (18)	C9c—C8c—H82c	109.4 (4)
C1—C2—C3	109.92 (16)	H81c—C8c—H82c	109.4 (6)
C1—C2—H21	108.8 (4)	C8c—C9c—C10c	109.77 (16)
O1b—C2—C3	109.94 (19)	C8c—C9c—H91c	109.3 (5)
O1b—C2—H21	109.0 (4)	C8c—C9c—H92c	109.4 (4)
C3—C2—H21	108.9 (4)	C10c—C9c—H91c	109.4 (5)
C2—O1b—C1b	117.27 (19)	C10c—C9c—H92c	109.4 (5)
O1b—C1b—C2b	110.88 (17)	H91c—C9c—H92c	109.5 (6)
O1b—C1b—O2b	124.6 (3)	C9c—C10c—C11c	109.99 (16)
C2b—C1b—O2b	124.2 (3)	C9c—C10c—H101c	109.3 (5)
C1b—C2b—C3b	109.71 (19)	C9c—C10c—H102c	109.3 (5)
C1b—C2b—H21b	109.5 (4)	C11c—C10c—H101c	109.4 (5)
C1b—C2b—H22b	109.6 (5)	C11c—C10c—H102c	109.5 (4)
C3b—C2b—H21b	109.3 (4)	H101c—C10c—H102c	109.4 (6)
C3b—C2b—H22b	109.4 (4)	C10c—C11c—C12c	109.64 (16)
H21b—C2b—H22b	109.3 (6)	C10c—C11c—H111c	109.4 (5)
C2b—C3b—C4b	109.51 (18)	C10c—C11c—H112c	109.5 (4)
C2b—C3b—H31b	109.6 (4)	C12c—C11c—H111c	109.4 (5)
C2b—C3b—H32b	109.5 (5)	C12c—C11c—H112c	109.5 (5)
C4b—C3b—H31b	109.3 (4)	H111c—C11c—H112c	109.4 (6)
C4b—C3b—H32b	109.3 (5)	C11c—C12c—C13c	110.11 (16)
H31b—C3b—H32b	109.5 (7)	C11c—C12c—H121c	109.2 (5)
C3b—C4b—C5b	109.87 (17)	C11c—C12c—H122c	109.3 (5)
C3b—C4b—H41b	109.4 (4)	C13c—C12c—H121c	109.4 (5)
C3b—C4b—H42b	109.5 (5)	C13c—C12c—H122c	109.4 (4)
C5b—C4b—H41b	109.4 (4)	H121c—C12c—H122c	109.4 (6)
C5b—C4b—H42b	109.3 (5)	C12c—C13c—C14c	109.90 (17)
H41b—C4b—H42b	109.3 (7)	C12c—C13c—H131c	109.3 (5)
C4b—C5b—C6b	108.94 (17)	C12c—C13c—H132c	109.2 (4)
C4b—C5b—H51b	109.6 (5)	C14c—C13c—H131c	109.5 (5)
C4b—C5b—H52b	109.6 (4)	C14c—C13c—H132c	109.5 (5)
C6b—C5b—H51b	109.6 (5)	H131c—C13c—H132c	109.4 (6)
C6b—C5b—H52b	109.6 (4)	C13c—C14c—C15c	110.31 (17)
H51b—C5b—H52b	109.5 (7)	C13c—C14c—H141c	109.2 (5)
C5b—C6b—C7b	110.19 (18)	C13c—C14c—H142c	109.3 (5)
C5b—C6b—H61b	109.2 (5)	C15c—C14c—H141c	109.3 (5)
C5b—C6b—H62b	109.3 (4)	C15c—C14c—H142c	109.5 (4)
C7b—C6b—H61b	109.4 (5)	H141c—C14c—H142c	109.3 (6)
C7b—C6b—H62b	109.5 (4)	C14c—C15c—C16c	110.30 (17)
H61b—C6b—H62b	109.3 (7)	C14c—C15c—H151c	109.3 (5)
C6b—C7b—C8b	109.05 (17)	C14c—C15c—H152c	109.4 (4)
C6b—C7b—H71b	109.6 (5)	C16c—C15c—H151c	109.3 (5)
C6b—C7b—H72b	109.4 (4)	C16c—C15c—H152c	109.3 (5)
C8b—C7b—H71b	109.7 (5)	H151c—C15c—H152c	109.2 (6)
C8b—C7b—H72b	109.6 (4)	C15c—C16c—C17c	110.17 (17)
H71b—C7b—H72b	109.5 (7)	C15c—C16c—H161c	109.4 (5)
C7b—C8b—C9b	110.47 (18)	C15c—C16c—H162c	109.4 (5)
C7b—C8b—H81b	109.2 (5)	C17c—C16c—H161c	109.3 (5)
C7b—C8b—H82b	109.3 (5)	C17c—C16c—H162c	109.2 (4)
C9b—C8b—H81b	109.3 (5)	H161c—C16c—H162c	109.3 (6)
C9b—C8b—H82b	109.4 (4)	C16c—C17c—C18c	110.01 (18)
H81b—C8b—H82b	109.3 (7)	C16c—C17c—H171c	109.4 (5)
C8b—C9b—C10b	109.37 (18)	C16c—C17c—H172c	109.4 (4)
C8b—C9b—H91b	109.5 (5)	C18c—C17c—H171c	109.3 (5)
C8b—C9b—H92b	109.4 (4)	C18c—C17c—H172c	109.3 (5)
C10b—C9b—H91b	109.5 (5)	H171c—C17c—H172c	109.3 (6)
C10b—C9b—H92b	109.6 (5)	C17c—C18c—H181c	109.5 (5)
H91b—C9b—H92b	109.4 (7)	C17c—C18c—H182c	109.5 (5)
C9b—C10b—C11b	110.12 (18)	C17c—C18c—H183c	109.4 (4)
C9b—C10b—H101b	109.4 (4)	H181c—C18c—H182c	109.4 (7)
C9b—C10b—H102b	109.4 (5)	H181c—C18c—H183c	109.6 (6)
C11b—C10b—H101b	109.3 (4)	H182c—C18c—H183c	109.4 (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 formula	C₅₃H₁₀₀O₆	C₅₃H₁₀₂O₆	C₅₃H₁₀₀O₆	C₅₃H₁₀₂O₆
M_r	833.38	835.39	833.38	835.39
Crystal system, space group	Monoclinic, I2	Monoclinic, I2	Monoclinic, I2	Monoclinic, I2
Temperature (K)	293	250	298	297
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)
V (Å³)	10934.0 (6)	10688.6 (6)	11164.7 (16)	11123.2 (12)
Z	8	8	8	8
Radiation type	Cu Kα, λ = 1.5406 Å	Synchrotron, λ = 0.79948 Å	Cu Kα, λ = 1.54059 Å	Cu Kα, λ = 1.54059 Å
µ (mm⁻¹)	?	?	?	?
Specimen shape, size (mm)	Cylinder, 12 × 1	Cylinder, 4 × 1.5	Cylinder, 12 × 0.7	Cylinder, 12 × 0.7

Data collection
Diffractometer	Xpert-Pro diffractometer	BM01b ESRF Grenoble	?	Xpert-Pro diffractometer
Specimen mounting	Capillary	Capillary	Capillary	Capillary
Data collection mode	Transmission	Transmission	Transmission	Transmission
Scan method	Continuous	Continuous	Continuous	Continuous
Absorption correction	? GSAS Absorption/surface roughness correction: function number 0 No correction is applied.	–	–	–
T_min, T_max	1.000, 1.000	–	–	–
2θ values (°)	2θ_min = 0.793 2θ_max = 39.993 2θ_step = 0.008	2θ_min = 0.139 2θ_max = 35.484 2θ_step = 0.005	2θ_min = 0.796 2θ_max = 44.996 2θ_step = 0.008	2θ_min = 0.792 2θ_max = 39.992 2θ_step = 0.008

Refinement
R factors and goodness of fit	R_p = 0.061, R_wp = 0.086, R_exp = 0.019, R(F²) = 0.05814, χ² = 23.912	R_p = 0.059, R_wp = 0.070, R_exp = 0.022, R(F²) = 0.09480, χ² = 11.223	R_p = 0.064, R_wp = 0.095, R_exp = 0.041, R(F²) = 0.05876, χ² = 11.560	R_p = 0.060, R_wp = 0.090, R_exp = 0.034, R(F²) = 0.03824, χ² = 7.728
No. of data points	4901	7070	5526	4901
No. of parameters	986	1005	985	996
No. of restraints	1030	1059	1033	1059
H-atom treatment	H-atom parameters constrained	H-atom parameters constrained	H-atom parameters constrained	H-atom parameters constrained
(Δ/σ)_max	0.14	3.59	0.29	0.54

	(PSS-BPR2-2_1-XPERT-C_publ)
Crystal data
Chemical formula	C₅₅H₁₀₆O₆
M_r	863.45
Crystal system, space group	Monoclinic, C2/c
Temperature (K)	297
a, b, c (Å)	22.6508 (6), 5.6532 (3), 89.462 (4)
β (°)	90.012 (6)
V (Å³)	11455.5 (8)
Z	8
Radiation type	Cu Kα, λ = 1.54059 Å
µ (mm⁻¹)	?
Specimen shape, size (mm)	Cylinder, 12 × 0.7

Data collection
Diffractometer	Xpert-Pro diffractometer
Specimen mounting	Capillary
Data collection mode	Transmission
Scan method	Continuous
Absorption correction	–
T_min, T_max	–
2θ values (°)	2θ_min = 0.788 2θ_max = 44.988 2θ_step = 0.008

Refinement
R factors and goodness of fit	R_p = 0.069, R_wp = 0.106, R_exp = 0.037, R(F²) = 0.12989, χ² = 9.548
No. of data points	5526
No. of parameters	540
No. of restraints	547
H-atom treatment	H-atom parameters constrained
(Δ/σ)_max	0.09

Computer programs: GSAS.

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