Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of trans-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols

The β-2 crystal structures of a series of saturated and trans-mono-unsaturated triacylglycerols (TAGs) have been solved from high-resolution powder synchrotron diffraction data. The series comprises symmetric as well as asymmetric even-numbered TAGs and the trans-mono-unsaturated ones all have a single elaidoyl chain. The structures have been solved with the direct-space parallel-tempering program FOX and refined with the Rietveld program GSAS. The β-2 structures all crystallized in the space group with the same molecular conformation. Within the resolution of the data no significant difference in packing or conformation is observed between trans-mono-unsaturated TAGs and saturated (stearoyl or palmitoyl) chain-containing analogues, in spite of the lower melting points of the former. An analysis of the position of the stepped methyl end-plane in the various subgroups of TAGs confirms most but not all suppositions found in the literature.

Computing details

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

Figures

(SES-B2-SC1638-250K-E) 1,3-distearoyl-2-elaidoylglycerol

Crystal data

C57H108O6	V = 2846.78 (19) Å^3
Mr = 889.47	Z = 2
Triclinic, P1	Dx = 1.038 Mg m^−3
a = 5.42455 (13) Å	Melting point: 336 K
b = 11.9520 (4) Å	Synchrotron radiation, λ = 0.79948 Å
c = 44.644 (2) Å	T = 250 K
α = 92.004 (3)°	Particle morphology: powder
β = 88.763 (4)°	white
γ = 100.180 (2)°	cylinder, 4 × 1.5 mm

Data collection

Radiation source: synchrotron, ESRF BM01b	Data collection mode: transmission
Specimen mounting: capillary	Scan method: continuous

Refinement

Least-squares matrix: full	Profile function: CW Profile function number 4 with 27 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) = 770.980 #2(GV) = -13.771 #3(GW) = 0.200 #4(GP) = 0.000 #5(LX) = 0.946 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = -0.0033 #9(sfec) = 0.00 #10(S/L) = 0.0020 #11(H/L) = 0.0048 #12(eta) = 0.3917 Peak tails are ignored where the intensity is below 0.0020 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rp = 0.077	552 parameters
Rwp = 0.106	551 restraints
Rexp = 0.028	H-atom parameters constrained
R(F^2) = 0.08467	(Δ/σ)max = 0.16
χ^2 = 15.920	Background function: GSAS Background function number 1 with 17 terms. Shifted Chebyshev function of 1st kind 1: 717.619 2: -274.003 3: 306.622 4: -365.773 5: 355.052 6: -102.585 7: 124.466 8: -161.859 9: 90.4460 10: -76.3198 11: 31.6522 12: -74.9206 13: 34.5700 14: -13.5138 15: 17.2043 16: -8.00626 17: 10.7977
4070 data points	Preferred orientation correction: March-Dollase AXIS 1 Ratio= 0.97756 h= 0.000 k= 0.000 l= 1.000 Prefered orientation correction range: Min= 0.96655, Max= 1.07042

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
O1a	0.3976 (3)	0.81629 (12)	−0.53243 (3)	0.0253*
C1a	0.2512 (2)	0.89378 (11)	−0.53477 (2)	0.0253*
C2a	0.2641 (3)	0.93714 (11)	−0.56598 (2)	0.0253*
O2a	0.1045 (3)	0.9151 (3)	−0.51584 (4)	0.0253*
C3a	0.1801 (3)	0.83852 (12)	−0.58797 (3)	0.0253*
C4a	0.3595 (3)	0.84649 (12)	−0.61474 (3)	0.0253*
C5a	0.2822 (3)	0.74622 (12)	−0.63645 (3)	0.0253*
C6a	0.4613 (3)	0.75596 (12)	−0.66327 (3)	0.0253*
C7a	0.3846 (3)	0.65694 (12)	−0.68538 (3)	0.0253*
C8a	0.5675 (3)	0.66610 (12)	−0.71183 (3)	0.0253*
C9a	0.4929 (3)	0.56637 (12)	−0.73380 (3)	0.0253*
C10a	0.6673 (3)	0.57796 (12)	−0.76107 (3)	0.0253*
C11a	0.5934 (3)	0.47754 (12)	−0.78286 (3)	0.0253*
C12a	0.7661 (3)	0.48928 (11)	−0.81030 (3)	0.0253*
C13a	0.6930 (3)	0.38848 (11)	−0.83199 (3)	0.0253*
C14a	0.8587 (3)	0.40302 (12)	−0.85999 (3)	0.0253*
C15a	0.7859 (3)	0.30272 (12)	−0.88186 (3)	0.0253*
C16a	0.9511 (3)	0.31796 (11)	−0.90990 (3)	0.0253*
C17a	0.8827 (3)	0.21658 (12)	−0.93152 (3)	0.0253*
C18a	1.0574 (3)	0.22950 (16)	−0.95875 (3)	0.0253*
C1	0.5112 (3)	0.80910 (10)	−0.50337 (3)	0.0253*
C2	0.4711 (3)	0.68811 (9)	−0.49372 (2)	0.0253*
O1b	0.3277 (4)	0.67756 (16)	−0.46559 (3)	0.0253*
C1b	0.40019 (18)	0.75446 (13)	−0.44383 (3)	0.0253*
C2b	0.1789 (2)	0.79451 (12)	−0.42907 (3)	0.0253*
O2b	0.6125 (3)	0.7824 (5)	−0.43582 (8)	0.0253*
C3b	0.2599 (2)	0.86562 (14)	−0.40092 (3)	0.0253*
C4b	0.0377 (2)	0.86564 (14)	−0.37957 (3)	0.0253*
C5b	0.1232 (2)	0.93305 (14)	−0.35101 (3)	0.0253*
C6b	−0.0953 (2)	0.93419 (14)	−0.32916 (3)	0.0253*
C7b	−0.0047 (2)	1.00557 (14)	−0.30137 (3)	0.0253*
C8b	−0.2178 (2)	1.00623 (14)	−0.27873 (3)	0.0253*
C9b	−0.1224 (2)	1.07368 (13)	−0.25109 (3)	0.0253*
C10b	−0.2687 (2)	1.13259 (13)	−0.23563 (3)	0.0253*
C11b	−0.1704 (2)	1.20455 (14)	−0.20881 (3)	0.0253*
C12b	−0.3826 (2)	1.21106 (13)	−0.18638 (3)	0.0253*
C13b	−0.2894 (2)	1.28757 (13)	−0.15955 (3)	0.0253*
C14b	−0.5015 (2)	1.28899 (13)	−0.13678 (3)	0.0253*
C15b	−0.4124 (3)	1.36550 (13)	−0.10979 (3)	0.0253*
C16b	−0.6241 (3)	1.36482 (13)	−0.08686 (3)	0.0253*
C17b	−0.5368 (3)	1.44363 (13)	−0.06021 (3)	0.0253*
C18b	−0.7496 (3)	1.44516 (16)	−0.03755 (3)	0.0253*
C3	0.3242 (2)	0.61055 (13)	−0.51669 (3)	0.0253*
O1c	0.4889 (3)	0.5823 (2)	−0.54104 (3)	0.0253*
C1c	0.38195 (18)	0.5416 (3)	−0.56666 (2)	0.0253*
C2c	0.5717 (3)	0.54899 (12)	−0.59178 (3)	0.0253*
O2c	0.1602 (2)	0.5148 (9)	−0.56998 (9)	0.0253*
C3c	0.5020 (3)	0.45030 (12)	−0.61418 (3)	0.0253*
C4c	0.6873 (3)	0.46285 (11)	−0.64040 (3)	0.0253*
C5c	0.6250 (3)	0.36244 (11)	−0.66244 (3)	0.0253*
C6c	0.8083 (3)	0.37636 (11)	−0.68885 (3)	0.0253*
C7c	0.7511 (3)	0.27451 (11)	−0.71054 (3)	0.0253*
C8c	0.9236 (3)	0.29109 (11)	−0.73794 (3)	0.0253*
C9c	0.8634 (3)	0.18974 (11)	−0.75975 (3)	0.0253*
C10c	1.0408 (3)	0.20393 (11)	−0.78673 (3)	0.0253*
C11c	0.9789 (3)	0.10239 (11)	−0.80845 (3)	0.0253*
C12c	1.1581 (3)	0.11643 (11)	−0.83525 (3)	0.0253*
C13c	1.0984 (3)	0.01528 (11)	−0.85713 (3)	0.0253*
C14c	1.2782 (3)	0.03071 (11)	−0.88388 (3)	0.0253*
C15c	1.2196 (3)	−0.06922 (11)	−0.90617 (3)	0.0253*
C16c	1.3987 (3)	−0.05252 (11)	−0.93298 (3)	0.0253*
C17c	1.3397 (3)	−0.15255 (12)	−0.95521 (3)	0.0253*
C18c	1.5285 (3)	−0.13912 (16)	−0.98106 (3)	0.0253*
H181a	1.0464 (13)	0.3020 (2)	−0.96876 (10)	0.0507*
H182a	1.2335 (5)	0.2312 (6)	−0.95230 (13)	0.0507*
H183a	1.0076 (12)	0.1638 (3)	−0.97315 (8)	0.0507*
H171a	0.7064 (5)	0.2123 (6)	−0.93817 (13)	0.0507*
H172a	0.8975 (13)	0.1451 (2)	−0.92126 (10)	0.0507*
H161a	1.1306 (5)	0.3249 (7)	−0.90421 (14)	0.0507*
H162a	0.9270 (12)	0.3887 (2)	−0.91995 (10)	0.0507*
H151a	0.6069 (5)	0.2977 (6)	−0.88756 (14)	0.0507*
H152a	0.8063 (12)	0.2310 (2)	−0.87210 (10)	0.0507*
H141a	1.0374 (5)	0.4078 (6)	−0.85421 (14)	0.0507*
H142a	0.8394 (12)	0.4748 (2)	−0.86981 (10)	0.0507*
H131a	0.5140 (5)	0.3832 (6)	−0.83770 (14)	0.0507*
H132a	0.7137 (12)	0.3171 (2)	−0.82207 (10)	0.0507*
H121a	0.9427 (5)	0.4922 (6)	−0.80390 (13)	0.0507*
H122a	0.7533 (13)	0.5611 (2)	−0.82052 (10)	0.0507*
H111a	0.4168 (5)	0.4749 (6)	−0.78924 (13)	0.0507*
H112a	0.6060 (13)	0.4055 (2)	−0.77271 (10)	0.0507*
H101a	0.8432 (5)	0.5802 (6)	−0.75449 (13)	0.0507*
H102a	0.6562 (13)	0.6501 (2)	−0.77121 (10)	0.0507*
H91a	0.3172 (5)	0.5648 (6)	−0.74035 (13)	0.0507*
H92a	0.5029 (13)	0.4939 (2)	−0.72372 (10)	0.0507*
H81a	0.7399 (5)	0.6654 (6)	−0.70443 (12)	0.0507*
H82a	0.5660 (14)	0.7389 (2)	−0.72213 (10)	0.0507*
H71a	0.2123 (5)	0.6585 (6)	−0.69267 (12)	0.0507*
H72a	0.3852 (14)	0.5839 (2)	−0.67516 (10)	0.0507*
H61a	0.6348 (5)	0.7551 (6)	−0.65628 (13)	0.0507*
H62a	0.4578 (14)	0.8290 (2)	−0.67337 (10)	0.0507*
H51a	0.1082 (5)	0.7462 (6)	−0.64341 (13)	0.0507*
H52a	0.2874 (14)	0.6738 (2)	−0.62611 (10)	0.0507*
H41a	0.5328 (5)	0.8460 (6)	−0.60762 (13)	0.0507*
H42a	0.3562 (14)	0.9190 (2)	−0.62514 (10)	0.0507*
H31a	0.1793 (14)	0.7651 (2)	−0.57784 (10)	0.0507*
H32a	0.0076 (5)	0.8418 (6)	−0.59490 (13)	0.0507*
H21a	0.1515 (6)	0.9945 (3)	−0.56736 (17)	0.0507*
H22a	0.4403 (5)	0.9734 (5)	−0.57088 (15)	0.0507*
H11	0.6952 (5)	0.8389 (6)	−0.50496 (18)	0.0507*
H12	0.4343 (8)	0.8563 (3)	−0.48812 (8)	0.0507*
H181b	−0.8889 (6)	1.4754 (4)	−0.04698 (11)	0.0507*
H182b	−0.8126 (12)	1.3663 (2)	−0.03076 (13)	0.0507*
H183b	−0.6872 (11)	1.4952 (4)	−0.01989 (7)	0.0507*
H171b	−0.4777 (13)	1.5225 (2)	−0.06726 (13)	0.0507*
H172b	−0.3957 (6)	1.4164 (4)	−0.05030 (10)	0.0507*
H161b	−0.6795 (13)	1.2857 (2)	−0.07979 (13)	0.0507*
H162b	−0.7680 (6)	1.3910 (4)	−0.09640 (11)	0.0507*
H151b	−0.3537 (13)	1.4449 (2)	−0.11647 (13)	0.0507*
H152b	−0.2704 (6)	1.3373 (4)	−0.10035 (11)	0.0507*
H141b	−0.6412 (6)	1.3181 (4)	−0.14643 (11)	0.0507*
H142b	−0.5633 (13)	1.2099 (2)	−0.13003 (13)	0.0507*
H131b	−0.1496 (6)	1.2579 (4)	−0.15006 (11)	0.0507*
H132b	−0.2272 (13)	1.3665 (2)	−0.16636 (13)	0.0507*
H121b	−0.5175 (6)	1.2426 (4)	−0.19635 (10)	0.0507*
H122b	−0.4519 (12)	1.1330 (2)	−0.17942 (13)	0.0507*
H111b	−0.0967 (12)	1.2829 (2)	−0.21525 (13)	0.0507*
H112b	−0.0382 (6)	1.1699 (3)	−0.19922 (11)	0.0507*
H101b	−0.4509 (5)	1.1218 (9)	−0.24031 (16)	0.0507*
H91b	0.0602 (5)	1.0850 (9)	−0.24648 (16)	0.0507*
H81b	−0.2883 (12)	0.9263 (2)	−0.27330 (14)	0.0507*
H82b	−0.3521 (6)	1.0413 (3)	−0.28774 (11)	0.0507*
H71b	0.0617 (12)	1.0853 (2)	−0.30727 (14)	0.0507*
H72b	0.1323 (6)	0.9732 (4)	−0.29208 (11)	0.0507*
H61b	−0.1646 (12)	0.8546 (2)	−0.32338 (14)	0.0507*
H62b	−0.2289 (6)	0.9675 (4)	−0.33888 (10)	0.0507*
H51b	0.1964 (12)	1.0130 (2)	−0.35613 (14)	0.0507*
H52b	0.2540 (6)	0.8975 (3)	−0.34141 (11)	0.0507*
H41b	−0.0921 (6)	0.9014 (3)	−0.38934 (10)	0.0507*
H42b	−0.0356 (12)	0.7856 (2)	−0.37453 (14)	0.0507*
H31b	0.3929 (6)	0.8332 (4)	−0.39079 (10)	0.0507*
H32b	0.3286 (12)	0.9455 (2)	−0.40655 (14)	0.0507*
H21b	0.1044 (8)	0.8415 (3)	−0.44332 (8)	0.0507*
H22b	0.0508 (7)	0.7271 (3)	−0.42361 (14)	0.0507*
H21	0.6366 (5)	0.6644 (4)	−0.49088 (16)	0.0507*
H181c	1.5263 (14)	−0.0656 (2)	−0.99100 (10)	0.0507*
H182c	1.6998 (5)	−0.1394 (6)	−0.97328 (12)	0.0507*
H183c	1.4840 (12)	−0.2037 (3)	−0.99594 (8)	0.0507*
H171c	1.1677 (5)	−0.1557 (6)	−0.96321 (12)	0.0507*
H172c	1.3469 (14)	−0.2248 (2)	−0.94491 (10)	0.0507*
H161c	1.5746 (5)	−0.0466 (7)	−0.92602 (13)	0.0507*
H162c	1.3812 (13)	0.0190 (2)	−0.94307 (10)	0.0507*
H151c	1.0439 (5)	−0.0752 (6)	−0.91324 (13)	0.0507*
H152c	1.2368 (13)	−0.1410 (2)	−0.89617 (10)	0.0507*
H141c	1.4534 (5)	0.0360 (6)	−0.87671 (13)	0.0507*
H142c	1.2631 (13)	0.1025 (2)	−0.89398 (10)	0.0507*
H131c	0.9226 (5)	0.0092 (7)	−0.86418 (13)	0.0507*
H132c	1.1153 (13)	−0.0558 (2)	−0.84678 (10)	0.0507*
H121c	1.3335 (5)	0.1221 (6)	−0.82812 (13)	0.0507*
H122c	1.1426 (13)	0.1877 (2)	−0.84561 (10)	0.0507*
H111c	0.8032 (5)	0.0967 (6)	−0.81550 (13)	0.0507*
H112c	0.9945 (13)	0.0313 (2)	−0.79804 (10)	0.0507*
H101c	1.2170 (5)	0.2099 (7)	−0.77986 (13)	0.0507*
H102c	1.0239 (13)	0.2749 (2)	−0.79714 (10)	0.0507*
H91c	0.6874 (5)	0.1836 (7)	−0.76672 (13)	0.0507*
H92c	0.8803 (13)	0.1187 (2)	−0.74939 (10)	0.0507*
H81c	1.1014 (5)	0.2989 (7)	−0.73149 (13)	0.0507*
H82c	0.9007 (12)	0.3618 (2)	−0.74808 (10)	0.0507*
H71c	0.5732 (5)	0.2659 (7)	−0.71700 (13)	0.0507*
H72c	0.7752 (12)	0.2044 (2)	−0.70021 (10)	0.0507*
H61c	0.9826 (5)	0.3823 (6)	−0.68132 (12)	0.0507*
H62c	0.7941 (13)	0.4473 (2)	−0.69941 (10)	0.0507*
H51c	0.4510 (5)	0.3588 (6)	−0.66983 (12)	0.0507*
H52c	0.6360 (13)	0.2905 (2)	−0.65215 (10)	0.0507*
H41c	0.8603 (5)	0.4659 (6)	−0.63275 (12)	0.0507*
H42c	0.6790 (13)	0.5349 (2)	−0.65077 (10)	0.0507*
H31c	0.5056 (14)	0.3771 (2)	−0.60418 (10)	0.0507*
H32c	0.3296 (5)	0.4502 (6)	−0.62170 (12)	0.0507*
H21c	0.5778 (15)	0.6222 (2)	−0.60216 (10)	0.0507*
H22c	0.7402 (5)	0.5465 (6)	−0.58345 (12)	0.0507*
H31	0.1920 (6)	0.6489 (3)	−0.52496 (11)	0.0507*
H32	0.2427 (11)	0.5390 (3)	−0.50695 (11)	0.0507*

Geometric parameters (Å, º)

O1a—C1a	1.330 (2)	C3c—H31c	1.000 (4)
O1a—C1	1.4600 (19)	C3c—H32c	1.000 (4)
C1a—O1a	1.330 (2)	C4c—C3c	1.5201 (18)
C1a—C2a	1.4992 (15)	C4c—C5c	1.5202 (18)
C1a—O2a	1.200 (2)	C4c—H41c	1.000 (4)
C2a—C1a	1.4992 (15)	C4c—H42c	1.000 (4)
C2a—C3a	1.5196 (17)	C5c—C4c	1.5202 (18)
C2a—H21a	1.000 (4)	C5c—C6c	1.5203 (18)
C2a—H22a	1.000 (4)	C5c—H51c	1.000 (4)
O2a—C1a	1.200 (2)	C5c—H52c	1.000 (4)
C3a—C2a	1.5196 (17)	C6c—C5c	1.5203 (18)
C3a—C4a	1.5195 (18)	C6c—C7c	1.5207 (18)
C3a—H31a	1.000 (4)	C6c—H61c	1.000 (4)
C3a—H32a	1.000 (4)	C6c—H62c	1.000 (4)
C4a—C3a	1.5195 (18)	C7c—C6c	1.5207 (18)
C4a—C5a	1.5199 (18)	C7c—C8c	1.5210 (18)
C4a—H41a	1.000 (4)	C7c—H71c	1.000 (4)
C4a—H42a	1.000 (4)	C7c—H72c	1.000 (4)
C5a—C4a	1.5199 (18)	C8c—C7c	1.5210 (18)
C5a—C6a	1.5199 (18)	C8c—C9c	1.5211 (17)
C5a—H51a	1.000 (4)	C8c—H81c	1.000 (4)
C5a—H52a	1.000 (4)	C8c—H82c	1.000 (4)
C6a—C5a	1.5199 (18)	C9c—C8c	1.5211 (17)
C6a—C7a	1.5198 (18)	C9c—C10c	1.5206 (18)
C6a—H61a	1.000 (4)	C9c—H91c	1.000 (4)
C6a—H62a	1.000 (4)	C9c—H92c	1.000 (4)
C7a—C6a	1.5198 (18)	C10c—C9c	1.5206 (18)
C7a—C8a	1.5202 (18)	C10c—C11c	1.5209 (18)
C7a—H71a	1.000 (4)	C10c—H101c	1.000 (4)
C7a—H72a	1.000 (4)	C10c—H102c	1.000 (4)
C8a—C7a	1.5202 (18)	C11c—C10c	1.5209 (18)
C8a—C9a	1.5203 (18)	C11c—C12c	1.5204 (18)
C8a—H81a	1.000 (4)	C11c—H111c	1.000 (4)
C8a—H82a	1.000 (4)	C11c—H112c	1.000 (4)
C9a—C8a	1.5203 (18)	C12c—C11c	1.5204 (18)
C9a—C10a	1.5203 (18)	C12c—C13c	1.5208 (18)
C9a—H91a	1.000 (4)	C12c—H121c	1.000 (4)
C9a—H92a	1.000 (4)	C12c—H122c	1.000 (4)
C10a—C9a	1.5203 (18)	C13c—C12c	1.5208 (18)
C10a—C11a	1.5208 (18)	C13c—C14c	1.5209 (18)
C10a—H101a	1.000 (4)	C13c—H131c	1.000 (4)
C10a—H102a	1.000 (4)	C13c—H132c	1.000 (4)
C11a—C10a	1.5208 (18)	C14c—C13c	1.5209 (18)
C11a—C12a	1.5208 (18)	C14c—C15c	1.5213 (18)
C11a—H111a	1.000 (4)	C14c—H141c	1.000 (4)
C11a—H112a	1.000 (4)	C14c—H142c	1.000 (4)
C12a—C11a	1.5208 (18)	C15c—C14c	1.5213 (18)
C12a—C13a	1.5208 (17)	C15c—C16c	1.5210 (18)
C12a—H121a	1.000 (4)	C15c—H151c	1.000 (4)
C12a—H122a	1.000 (4)	C15c—H152c	1.000 (4)
C13a—C12a	1.5208 (17)	C16c—C15c	1.5210 (18)
C13a—C14a	1.5205 (18)	C16c—C17c	1.5206 (18)
C13a—H131a	1.000 (4)	C16c—H161c	1.000 (4)
C13a—H132a	1.000 (4)	C16c—H162c	1.000 (4)
C14a—C13a	1.5205 (18)	C17c—C16c	1.5206 (18)
C14a—C15a	1.5209 (17)	C17c—C18c	1.5201 (19)
C14a—H141a	1.000 (4)	C17c—H171c	1.000 (4)
C14a—H142a	1.000 (4)	C17c—H172c	1.000 (4)
C15a—C14a	1.5209 (17)	C18c—C17c	1.5201 (19)
C15a—C16a	1.5208 (18)	C18c—H181c	1.000 (4)
C15a—H151a	1.000 (4)	C18c—H182c	1.000 (4)
C15a—H152a	1.000 (4)	C18c—H183c	1.000 (4)
C16a—C15a	1.5208 (18)	H181a—C18a	1.000 (4)
C16a—C17a	1.5206 (18)	H182a—C18a	1.000 (4)
C16a—H161a	1.000 (3)	H183a—C18a	1.000 (4)
C16a—H162a	1.000 (4)	H171a—C17a	1.000 (4)
C17a—C16a	1.5206 (18)	H172a—C17a	1.000 (4)
C17a—C18a	1.5203 (19)	H161a—C16a	1.000 (3)
C17a—H171a	1.000 (4)	H162a—C16a	1.000 (4)
C17a—H172a	1.000 (4)	H151a—C15a	1.000 (4)
C18a—C17a	1.5203 (19)	H152a—C15a	1.000 (4)
C18a—H181a	1.000 (4)	H141a—C14a	1.000 (4)
C18a—H182a	1.000 (4)	H142a—C14a	1.000 (4)
C18a—H183a	1.000 (4)	H131a—C13a	1.000 (4)
C1—O1a	1.4600 (19)	H132a—C13a	1.000 (4)
C1—C2	1.5008 (16)	H121a—C12a	1.000 (4)
C1—H11	1.000 (3)	H122a—C12a	1.000 (4)
C1—H12	1.000 (4)	H111a—C11a	1.000 (4)
C2—C1	1.5008 (16)	H112a—C11a	1.000 (4)
C2—O1b	1.4603 (18)	H101a—C10a	1.000 (4)
C2—C3	1.5010 (16)	H102a—C10a	1.000 (4)
C2—H21	1.000 (4)	H91a—C9a	1.000 (4)
O1b—C2	1.4603 (18)	H92a—C9a	1.000 (4)
O1b—C1b	1.330 (2)	H81a—C8a	1.000 (4)
C1b—O1b	1.330 (2)	H82a—C8a	1.000 (4)
C1b—C2b	1.5003 (18)	H71a—C7a	1.000 (4)
C1b—O2b	1.200 (2)	H72a—C7a	1.000 (4)
C2b—C1b	1.5003 (18)	H61a—C6a	1.000 (4)
C2b—C3b	1.5204 (18)	H62a—C6a	1.000 (4)
C2b—H21b	1.000 (4)	H51a—C5a	1.000 (4)
C2b—H22b	1.000 (4)	H52a—C5a	1.000 (4)
O2b—C1b	1.200 (2)	H41a—C4a	1.000 (4)
C3b—C2b	1.5204 (18)	H42a—C4a	1.000 (4)
C3b—C4b	1.5206 (18)	H31a—C3a	1.000 (4)
C3b—H31b	1.000 (4)	H32a—C3a	1.000 (4)
C3b—H32b	1.000 (4)	H21a—C2a	1.000 (4)
C4b—C3b	1.5206 (18)	H22a—C2a	1.000 (4)
C4b—C5b	1.5203 (17)	H11—C1	1.000 (3)
C4b—H41b	1.000 (4)	H12—C1	1.000 (4)
C4b—H42b	1.000 (4)	H181b—C18b	1.000 (4)
C5b—C4b	1.5203 (17)	H182b—C18b	1.000 (4)
C5b—C6b	1.5204 (18)	H183b—C18b	1.000 (4)
C5b—H51b	1.000 (4)	H171b—C17b	1.000 (4)
C5b—H52b	1.000 (4)	H172b—C17b	1.000 (4)
C6b—C5b	1.5204 (18)	H161b—C16b	1.000 (4)
C6b—C7b	1.5206 (18)	H162b—C16b	1.000 (4)
C6b—H61b	1.000 (4)	H151b—C15b	1.000 (4)
C6b—H62b	1.000 (4)	H152b—C15b	1.000 (4)
C7b—C6b	1.5206 (18)	H141b—C14b	1.000 (4)
C7b—C8b	1.5202 (18)	H142b—C14b	1.000 (4)
C7b—H71b	1.000 (4)	H131b—C13b	1.000 (4)
C7b—H72b	1.000 (4)	H132b—C13b	1.000 (4)
C8b—C7b	1.5202 (18)	H121b—C12b	1.000 (4)
C8b—C9b	1.5005 (18)	H122b—C12b	1.000 (4)
C8b—H81b	1.000 (4)	H111b—C11b	1.000 (4)
C8b—H82b	1.000 (4)	H112b—C11b	1.000 (4)
C9b—C8b	1.5005 (18)	H101b—C10b	1.000 (3)
C9b—C10b	1.320 (2)	H91b—C9b	1.000 (3)
C9b—H91b	1.000 (3)	H81b—C8b	1.000 (4)
C10b—C9b	1.320 (2)	H82b—C8b	1.000 (4)
C10b—C11b	1.5004 (18)	H71b—C7b	1.000 (4)
C10b—H101b	1.000 (3)	H72b—C7b	1.000 (4)
C11b—C10b	1.5004 (18)	H61b—C6b	1.000 (4)
C11b—C12b	1.5203 (18)	H62b—C6b	1.000 (4)
C11b—H111b	1.000 (4)	H51b—C5b	1.000 (4)
C11b—H112b	1.000 (4)	H52b—C5b	1.000 (4)
C12b—C11b	1.5203 (18)	H41b—C4b	1.000 (4)
C12b—C13b	1.5206 (18)	H42b—C4b	1.000 (4)
C12b—H121b	1.000 (4)	H31b—C3b	1.000 (4)
C12b—H122b	1.000 (4)	H32b—C3b	1.000 (4)
C13b—C12b	1.5206 (18)	H21b—C2b	1.000 (4)
C13b—C14b	1.5209 (18)	H22b—C2b	1.000 (4)
C13b—H131b	1.000 (4)	H21—C2	1.000 (4)
C13b—H132b	1.000 (4)	H181c—C18c	1.000 (4)
C14b—C13b	1.5209 (18)	H182c—C18c	1.000 (4)
C14b—C15b	1.5211 (18)	H183c—C18c	1.000 (4)
C14b—H141b	1.000 (4)	H171c—C17c	1.000 (4)
C14b—H142b	1.000 (4)	H172c—C17c	1.000 (4)
C15b—C14b	1.5211 (18)	H161c—C16c	1.000 (4)
C15b—C16b	1.5212 (18)	H162c—C16c	1.000 (4)
C15b—H151b	1.000 (4)	H151c—C15c	1.000 (4)
C15b—H152b	1.000 (4)	H152c—C15c	1.000 (4)
C16b—C15b	1.5212 (18)	H141c—C14c	1.000 (4)
C16b—C17b	1.5214 (18)	H142c—C14c	1.000 (4)
C16b—H161b	1.000 (4)	H131c—C13c	1.000 (4)
C16b—H162b	1.000 (4)	H132c—C13c	1.000 (4)
C17b—C16b	1.5214 (18)	H121c—C12c	1.000 (4)
C17b—C18b	1.5206 (19)	H122c—C12c	1.000 (4)
C17b—H171b	1.000 (4)	H111c—C11c	1.000 (4)
C17b—H172b	1.000 (4)	H112c—C11c	1.000 (4)
C18b—C17b	1.5206 (19)	H101c—C10c	1.000 (4)
C18b—H181b	1.000 (4)	H102c—C10c	1.000 (4)
C18b—H182b	1.000 (4)	H91c—C9c	1.000 (4)
C18b—H183b	1.000 (4)	H92c—C9c	1.000 (4)
C3—C2	1.5010 (16)	H81c—C8c	1.000 (4)
C3—O1c	1.461 (2)	H82c—C8c	1.000 (4)
C3—H31	1.000 (4)	H71c—C7c	1.000 (4)
C3—H32	1.000 (4)	H72c—C7c	1.000 (4)
O1c—C3	1.461 (2)	H61c—C6c	1.000 (4)
O1c—C1c	1.3309 (19)	H62c—C6c	1.000 (4)
C1c—O1c	1.3309 (19)	H51c—C5c	1.000 (4)
C1c—C2c	1.5001 (16)	H52c—C5c	1.000 (4)
C1c—O2c	1.200 (4)	H41c—C4c	1.000 (4)
C2c—C1c	1.5001 (16)	H42c—C4c	1.000 (4)
C2c—C3c	1.5202 (18)	H31c—C3c	1.000 (4)
C2c—H21c	1.000 (4)	H32c—C3c	1.000 (4)
C2c—H22c	1.000 (4)	H21c—C2c	1.000 (4)
O2c—C1c	1.200 (4)	H22c—C2c	1.000 (4)
C3c—C2c	1.5202 (18)	H31—C3	1.000 (4)
C3c—C4c	1.5201 (18)	H32—C3	1.000 (4)
C1a—O1a—C1	117.07 (12)	C8b—C9b—H91b	119.5 (5)
O1a—C1a—C2a	110.61 (11)	C10b—C9b—H91b	119.5 (5)
O1a—C1a—O2a	124.61 (18)	C9b—C10b—C11b	120.32 (12)
C2a—C1a—O2a	124.11 (18)	C9b—C10b—H101b	119.6 (5)
C1a—C2a—C3a	109.31 (10)	C11b—C10b—H101b	119.7 (5)
C1a—C2a—H21a	109.4 (4)	C10b—C11b—C12b	109.67 (10)
C1a—C2a—H22a	109.5 (4)	C10b—C11b—H111b	109.6 (4)
C3a—C2a—H21a	109.5 (4)	C10b—C11b—H112b	109.3 (3)
C3a—C2a—H22a	109.6 (4)	C12b—C11b—H111b	109.5 (4)
H21a—C2a—H22a	109.6 (4)	C12b—C11b—H112b	109.4 (3)
C2a—C3a—C4a	109.56 (11)	H111b—C11b—H112b	109.4 (4)
C2a—C3a—H31a	109.4 (3)	C11b—C12b—C13b	110.60 (10)
C2a—C3a—H32a	109.4 (4)	C11b—C12b—H121b	109.1 (3)
C4a—C3a—H31a	109.4 (4)	C11b—C12b—H122b	109.3 (4)
C4a—C3a—H32a	109.5 (3)	C13b—C12b—H121b	109.2 (3)
H31a—C3a—H32a	109.5 (6)	C13b—C12b—H122b	109.4 (3)
C3a—C4a—C5a	110.08 (11)	H121b—C12b—H122b	109.3 (4)
C3a—C4a—H41a	109.2 (3)	C12b—C13b—C14b	109.80 (10)
C3a—C4a—H42a	109.2 (4)	C12b—C13b—H131b	109.3 (3)
C5a—C4a—H41a	109.5 (4)	C12b—C13b—H132b	109.4 (3)
C5a—C4a—H42a	109.4 (3)	C14b—C13b—H131b	109.3 (3)
H41a—C4a—H42a	109.4 (6)	C14b—C13b—H132b	109.5 (4)
C4a—C5a—C6a	109.53 (11)	H131b—C13b—H132b	109.4 (5)
C4a—C5a—H51a	109.5 (4)	C13b—C14b—C15b	110.66 (10)
C4a—C5a—H52a	109.4 (3)	C13b—C14b—H141b	109.0 (3)
C6a—C5a—H51a	109.4 (3)	C13b—C14b—H142b	109.3 (4)
C6a—C5a—H52a	109.5 (4)	C15b—C14b—H141b	109.2 (3)
H51a—C5a—H52a	109.4 (6)	C15b—C14b—H142b	109.3 (3)
C5a—C6a—C7a	110.17 (11)	H141b—C14b—H142b	109.3 (5)
C5a—C6a—H61a	109.3 (3)	C14b—C15b—C16b	110.38 (10)
C5a—C6a—H62a	109.3 (4)	C14b—C15b—H151b	109.4 (3)
C7a—C6a—H61a	109.3 (4)	C14b—C15b—H152b	109.3 (3)
C7a—C6a—H62a	109.4 (3)	C16b—C15b—H151b	109.4 (4)
H61a—C6a—H62a	109.4 (6)	C16b—C15b—H152b	109.1 (3)
C6a—C7a—C8a	109.82 (11)	H151b—C15b—H152b	109.3 (5)
C6a—C7a—H71a	109.3 (4)	C15b—C16b—C17b	110.37 (10)
C6a—C7a—H72a	109.4 (3)	C15b—C16b—H161b	109.3 (4)
C8a—C7a—H71a	109.5 (3)	C15b—C16b—H162b	109.3 (3)
C8a—C7a—H72a	109.4 (4)	C17b—C16b—H161b	109.3 (3)
H71a—C7a—H72a	109.4 (6)	C17b—C16b—H162b	109.2 (3)
C7a—C8a—C9a	109.91 (11)	H161b—C16b—H162b	109.3 (5)
C7a—C8a—H81a	109.3 (3)	C16b—C17b—C18b	110.52 (11)
C7a—C8a—H82a	109.4 (4)	C16b—C17b—H171b	109.6 (3)
C9a—C8a—H81a	109.4 (4)	C16b—C17b—H172b	109.4 (3)
C9a—C8a—H82a	109.5 (3)	C18b—C17b—H171b	109.1 (4)
H81a—C8a—H82a	109.3 (6)	C18b—C17b—H172b	109.0 (3)
C8a—C9a—C10a	110.25 (11)	H171b—C17b—H172b	109.3 (5)
C8a—C9a—H91a	109.3 (4)	C17b—C18b—H181b	109.7 (3)
C8a—C9a—H92a	109.3 (3)	C17b—C18b—H182b	109.6 (4)
C10a—C9a—H91a	109.3 (3)	C17b—C18b—H183b	109.4 (3)
C10a—C9a—H92a	109.4 (4)	H181b—C18b—H182b	109.5 (5)
H91a—C9a—H92a	109.4 (6)	H181b—C18b—H183b	109.3 (4)
C9a—C10a—C11a	110.08 (11)	H182b—C18b—H183b	109.4 (4)
C9a—C10a—H101a	109.3 (3)	C2—C3—O1c	110.45 (12)
C9a—C10a—H102a	109.3 (4)	C2—C3—H31	109.4 (3)
C11a—C10a—H101a	109.4 (4)	C2—C3—H32	109.1 (3)
C11a—C10a—H102a	109.5 (3)	O1c—C3—H31	109.5 (3)
H101a—C10a—H102a	109.3 (6)	O1c—C3—H32	109.1 (3)
C10a—C11a—C12a	110.27 (11)	H31—C3—H32	109.3 (4)
C10a—C11a—H111a	109.3 (4)	C3—O1c—C1c	117.27 (13)
C10a—C11a—H112a	109.3 (3)	O1c—C1c—C2c	110.92 (11)
C12a—C11a—H111a	109.4 (3)	O1c—C1c—O2c	124.4 (3)
C12a—C11a—H112a	109.3 (4)	C2c—C1c—O2c	124.1 (2)
H111a—C11a—H112a	109.2 (6)	C1c—C2c—C3c	110.32 (14)
C11a—C12a—C13a	110.23 (11)	C1c—C2c—H21c	109.3 (4)
C11a—C12a—H121a	109.3 (3)	C1c—C2c—H22c	109.3 (3)
C11a—C12a—H122a	109.4 (4)	C3c—C2c—H21c	109.3 (3)
C13a—C12a—H121a	109.2 (4)	C3c—C2c—H22c	109.3 (4)
C13a—C12a—H122a	109.4 (3)	H21c—C2c—H22c	109.3 (6)
H121a—C12a—H122a	109.2 (6)	C2c—C3c—C4c	109.66 (10)
C12a—C13a—C14a	110.08 (11)	C2c—C3c—H31c	109.5 (3)
C12a—C13a—H131a	109.4 (4)	C2c—C3c—H32c	109.4 (4)
C12a—C13a—H132a	109.3 (3)	C4c—C3c—H31c	109.5 (4)
C14a—C13a—H131a	109.4 (4)	C4c—C3c—H32c	109.4 (3)
C14a—C13a—H132a	109.3 (4)	H31c—C3c—H32c	109.4 (6)
H131a—C13a—H132a	109.3 (6)	C3c—C4c—C5c	110.19 (11)
C13a—C14a—C15a	110.37 (11)	C3c—C4c—H41c	109.3 (3)
C13a—C14a—H141a	109.2 (4)	C3c—C4c—H42c	109.3 (4)
C13a—C14a—H142a	109.4 (4)	C5c—C4c—H41c	109.3 (4)
C15a—C14a—H141a	109.3 (4)	C5c—C4c—H42c	109.4 (3)
C15a—C14a—H142a	109.4 (3)	H41c—C4c—H42c	109.3 (6)
H141a—C14a—H142a	109.2 (6)	C4c—C5c—C6c	109.97 (10)
C14a—C15a—C16a	110.18 (11)	C4c—C5c—H51c	109.2 (4)
C14a—C15a—H151a	109.3 (4)	C4c—C5c—H52c	109.4 (3)
C14a—C15a—H152a	109.4 (3)	C6c—C5c—H51c	109.4 (3)
C16a—C15a—H151a	109.2 (4)	C6c—C5c—H52c	109.4 (4)
C16a—C15a—H152a	109.4 (4)	H51c—C5c—H52c	109.4 (6)
H151a—C15a—H152a	109.3 (6)	C5c—C6c—C7c	110.13 (11)
C15a—C16a—C17a	110.33 (11)	C5c—C6c—H61c	109.2 (3)
C15a—C16a—H161a	109.4 (4)	C5c—C6c—H62c	109.3 (4)
C15a—C16a—H162a	109.3 (3)	C7c—C6c—H61c	109.3 (4)
C17a—C16a—H161a	109.3 (4)	C7c—C6c—H62c	109.5 (3)
C17a—C16a—H162a	109.2 (3)	H61c—C6c—H62c	109.3 (6)
H161a—C16a—H162a	109.3 (6)	C6c—C7c—C8c	110.44 (11)
C16a—C17a—C18a	110.03 (11)	C6c—C7c—H71c	109.1 (4)
C16a—C17a—H171a	109.3 (4)	C6c—C7c—H72c	109.2 (3)
C16a—C17a—H172a	109.6 (3)	C8c—C7c—H71c	109.3 (3)
C18a—C17a—H171a	109.2 (3)	C8c—C7c—H72c	109.4 (4)
C18a—C17a—H172a	109.3 (4)	H71c—C7c—H72c	109.3 (6)
H171a—C17a—H172a	109.3 (6)	C7c—C8c—C9c	110.27 (11)
C17a—C18a—H181a	109.6 (4)	C7c—C8c—H81c	109.3 (3)
C17a—C18a—H182a	109.5 (4)	C7c—C8c—H82c	109.3 (4)
C17a—C18a—H183a	109.5 (3)	C9c—C8c—H81c	109.3 (4)
H181a—C18a—H182a	109.4 (6)	C9c—C8c—H82c	109.4 (3)
H181a—C18a—H183a	109.4 (4)	H81c—C8c—H82c	109.3 (6)
H182a—C18a—H183a	109.4 (6)	C8c—C9c—C10c	110.56 (11)
O1a—C1—C2	110.56 (10)	C8c—C9c—H91c	109.2 (4)
O1a—C1—H11	109.2 (5)	C8c—C9c—H92c	109.4 (3)
O1a—C1—H12	109.3 (3)	C10c—C9c—H91c	109.1 (3)
C2—C1—H11	109.2 (4)	C10c—C9c—H92c	109.3 (4)
C2—C1—H12	109.4 (2)	H91c—C9c—H92c	109.2 (6)
H11—C1—H12	109.2 (5)	C9c—C10c—C11c	110.19 (10)
C1—C2—O1b	109.77 (12)	C9c—C10c—H101c	109.4 (3)
C1—C2—C3	110.61 (10)	C9c—C10c—H102c	109.4 (4)
C1—C2—H21	109.7 (3)	C11c—C10c—H101c	109.3 (4)
O1b—C2—C3	107.64 (11)	C11c—C10c—H102c	109.3 (3)
O1b—C2—H21	109.5 (4)	H101c—C10c—H102c	109.3 (6)
C3—C2—H21	109.6 (4)	C10c—C11c—C12c	110.02 (10)
C2—O1b—C1b	117.33 (14)	C10c—C11c—H111c	109.4 (4)
O1b—C1b—C2b	110.93 (12)	C10c—C11c—H112c	109.4 (3)
O1b—C1b—O2b	124.4 (3)	C12c—C11c—H111c	109.4 (3)
C2b—C1b—O2b	124.5 (2)	C12c—C11c—H112c	109.3 (4)
C1b—C2b—C3b	110.10 (10)	H111c—C11c—H112c	109.3 (6)
C1b—C2b—H21b	109.3 (3)	C11c—C12c—C13c	110.54 (11)
C1b—C2b—H22b	109.3 (3)	C11c—C12c—H121c	109.1 (3)
C3b—C2b—H21b	109.4 (2)	C11c—C12c—H122c	109.3 (4)
C3b—C2b—H22b	109.4 (4)	C13c—C12c—H121c	109.2 (4)
H21b—C2b—H22b	109.3 (4)	C13c—C12c—H122c	109.4 (3)
C2b—C3b—C4b	110.18 (10)	H121c—C12c—H122c	109.3 (6)
C2b—C3b—H31b	109.4 (3)	C12c—C13c—C14c	109.97 (10)
C2b—C3b—H32b	109.3 (4)	C12c—C13c—H131c	109.3 (4)
C4b—C3b—H31b	109.4 (3)	C12c—C13c—H132c	109.3 (3)
C4b—C3b—H32b	109.3 (4)	C14c—C13c—H131c	109.5 (3)
H31b—C3b—H32b	109.3 (4)	C14c—C13c—H132c	109.4 (4)
C3b—C4b—C5b	109.64 (10)	H131c—C13c—H132c	109.3 (6)
C3b—C4b—H41b	109.4 (3)	C13c—C14c—C15c	110.72 (11)
C3b—C4b—H42b	109.5 (4)	C13c—C14c—H141c	109.1 (3)
C5b—C4b—H41b	109.4 (3)	C13c—C14c—H142c	109.3 (4)
C5b—C4b—H42b	109.4 (4)	C15c—C14c—H141c	109.2 (4)
H41b—C4b—H42b	109.5 (4)	C15c—C14c—H142c	109.3 (3)
C4b—C5b—C6b	110.80 (10)	H141c—C14c—H142c	109.2 (6)
C4b—C5b—H51b	109.2 (4)	C14c—C15c—C16c	110.35 (11)
C4b—C5b—H52b	109.1 (3)	C14c—C15c—H151c	109.3 (4)
C6b—C5b—H51b	109.2 (4)	C14c—C15c—H152c	109.4 (3)
C6b—C5b—H52b	109.2 (3)	C16c—C15c—H151c	109.2 (3)
H51b—C5b—H52b	109.3 (4)	C16c—C15c—H152c	109.3 (4)
C5b—C6b—C7b	109.33 (10)	H151c—C15c—H152c	109.3 (6)
C5b—C6b—H61b	109.3 (4)	C15c—C16c—C17c	110.22 (11)
C5b—C6b—H62b	109.6 (3)	C15c—C16c—H161c	109.4 (3)
C7b—C6b—H61b	109.6 (4)	C15c—C16c—H162c	109.4 (4)
C7b—C6b—H62b	109.5 (3)	C17c—C16c—H161c	109.2 (4)
H61b—C6b—H62b	109.4 (4)	C17c—C16c—H162c	109.2 (3)
C6b—C7b—C8b	110.64 (10)	H161c—C16c—H162c	109.3 (6)
C6b—C7b—H71b	109.2 (4)	C16c—C17c—C18c	110.11 (11)
C6b—C7b—H72b	109.2 (3)	C16c—C17c—H171c	109.4 (4)
C8b—C7b—H71b	109.2 (4)	C16c—C17c—H172c	109.5 (3)
C8b—C7b—H72b	109.3 (3)	C18c—C17c—H171c	109.2 (3)
H71b—C7b—H72b	109.2 (4)	C18c—C17c—H172c	109.3 (4)
C7b—C8b—C9b	109.74 (10)	H171c—C17c—H172c	109.3 (6)
C7b—C8b—H81b	109.4 (4)	C17c—C18c—H181c	109.6 (4)
C7b—C8b—H82b	109.4 (3)	C17c—C18c—H182c	109.5 (3)
C9b—C8b—H81b	109.5 (4)	C17c—C18c—H183c	109.4 (3)
C9b—C8b—H82b	109.5 (3)	H181c—C18c—H182c	109.4 (6)
H81b—C8b—H82b	109.4 (4)	H181c—C18c—H183c	109.5 (4)
C8b—C9b—C10b	120.11 (12)	H182c—C18c—H183c	109.4 (5)

(PEP-B2-SC1638-B-EEE) 1,3-dipalmitoyl-2-elaidoylglycerol

Crystal data

C53H100O6	V = 2685.2 (2) Å^3
Mr = 833.38	Z = 2
Triclinic, P1	Dx = 1.031 Mg m^−3
a = 5.41671 (15) Å	Melting point: 329 K
b = 12.1288 (6) Å	Synchrotron radiation, λ = 0.79948 Å
c = 41.535 (3) Å	T = 250 K
α = 88.341 (6)°	Particle morphology: powder
β = 92.085 (6)°	white
γ = 99.950 (3)°	cylinder, 4 × 1.0 mm

Data collection

Radiation source: synchrotron, ESRF BM01b	Scan method: continuous
Specimen mounting: capillary	2θmin = 0.135°, 2θmax = 20.480°, 2θstep = 0.005°
Data collection mode: transmission

Refinement

Least-squares matrix: full	Profile function: CW Profile function number 4 with 27 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) = 245.347 #2(GV) = -0.045 #3(GW) = 0.006 #4(GP) = 0.000 #5(LX) = 0.424 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0500 #9(sfec) = 0.00 #10(S/L) = 0.0017 #11(H/L) = 0.0056 #12(eta) = 0.5982 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis -1.0 2.0 3.0
Rp = 0.090	462 parameters
Rwp = 0.129	515 restraints
Rexp = 0.044	H-atom parameters constrained
R(F^2) = 0.12487	(Δ/σ)max = 0.04
χ^2 = 9.181	Background function: GSAS Background function number 1 with 17 terms. Shifted Chebyshev function of 1st kind 1: 666.307 2: -709.209 3: 550.587 4: -542.448 5: 499.656 6: -318.615 7: 273.265 8: -275.295 9: 225.405 10: -137.906 11: 140.859 12: -125.539 13: 88.5233 14: -51.0562 15: 44.8073 16: -34.5551 17: 10.7523
4070 data points	Preferred orientation correction: March-Dollase AXIS 1 Ratio= 1.01000 h= 0.000 k= 0.000 l= 1.000 Prefered orientation correction range: Min= 0.97059, Max= 1.01504

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
O1a	0.4288 (7)	0.82376 (17)	0.46178 (5)	0.0253*
C1a	0.4121 (3)	0.92964 (13)	0.45440 (7)	0.0253*
C2a	0.1646 (3)	0.93757 (17)	0.43784 (5)	0.0253*
O2a	0.5666 (6)	1.0086 (2)	0.46210 (16)	0.0253*
C3a	0.0963 (4)	0.84426 (17)	0.41377 (4)	0.0253*
C4a	0.2606 (4)	0.86835 (17)	0.38464 (4)	0.0253*
C5a	0.2213 (4)	0.76741 (16)	0.36301 (4)	0.0253*
C6a	0.3743 (4)	0.79457 (17)	0.33296 (4)	0.0253*
C7a	0.3297 (4)	0.69532 (15)	0.31069 (4)	0.0253*
C8a	0.4704 (4)	0.72520 (14)	0.27974 (4)	0.0253*
C9a	0.4266 (4)	0.62578 (13)	0.25749 (4)	0.0253*
C10a	0.5720 (4)	0.65478 (13)	0.22687 (4)	0.0253*
C11a	0.5293 (4)	0.55519 (13)	0.20468 (4)	0.0253*
C12a	0.6645 (4)	0.58609 (13)	0.17338 (4)	0.0253*
C13a	0.6198 (4)	0.48696 (13)	0.15102 (4)	0.0253*
C14a	0.7672 (4)	0.51587 (13)	0.12055 (4)	0.0253*
C15a	0.7233 (4)	0.41675 (14)	0.09823 (4)	0.0253*
C16a	0.8822 (4)	0.4433 (2)	0.06866 (5)	0.0253*
C1	0.5389 (4)	0.8015 (2)	0.49339 (4)	0.0253*
C2	0.3480 (4)	0.72114 (15)	0.51150 (4)	0.0253*
O1b	0.4105 (4)	0.7262 (4)	0.54603 (4)	0.0253*
C1b	0.2224 (3)	0.72613 (17)	0.56580 (5)	0.0253*
C2b	0.2789 (4)	0.82108 (17)	0.58878 (5)	0.0253*
O2b	0.0306 (5)	0.6596 (3)	0.56524 (19)	0.0253*
C3b	0.0657 (4)	0.8164 (2)	0.61191 (4)	0.0253*
C4b	0.1581 (4)	0.8852 (2)	0.64134 (4)	0.0253*
C5b	−0.0519 (4)	0.8831 (2)	0.66480 (4)	0.0253*
C6b	0.0496 (4)	0.9522 (2)	0.69385 (4)	0.0253*
C7b	−0.1524 (4)	0.9525 (2)	0.71828 (4)	0.0253*
C8b	−0.0435 (4)	1.0250 (2)	0.74635 (4)	0.0253*
C9b	−0.2367 (4)	1.0260 (2)	0.77124 (5)	0.0253*
C10b	−0.1850 (4)	1.0915 (2)	0.79633 (5)	0.0253*
C11b	−0.3790 (4)	1.0927 (2)	0.82113 (4)	0.0253*
C12b	−0.2659 (4)	1.1582 (2)	0.85035 (4)	0.0253*
C13b	−0.4708 (4)	1.1644 (2)	0.87397 (4)	0.0253*
C14b	−0.3623 (4)	1.2213 (2)	0.90477 (4)	0.0253*
C15b	−0.5708 (4)	1.2195 (2)	0.92847 (4)	0.0253*
C16b	−0.4721 (4)	1.2814 (2)	0.95890 (4)	0.0253*
C17b	−0.6886 (4)	1.2871 (2)	0.98076 (4)	0.0253*
C18b	−0.5909 (5)	1.3404 (2)	1.01244 (5)	0.0253*
C3	0.3342 (5)	0.60527 (16)	0.49900 (4)	0.0253*
O1c	0.28380 (18)	0.60437 (8)	0.46418 (3)	0.0253*
C1c	0.46223 (18)	0.57835 (11)	0.44611 (3)	0.0253*
C2c	0.35969 (18)	0.54008 (8)	0.41353 (3)	0.0253*
O2c	0.6774 (2)	0.5835 (2)	0.45486 (3)	0.0253*
C3c	0.57125 (19)	0.51362 (11)	0.39364 (3)	0.0253*
C4c	0.4666 (2)	0.45899 (8)	0.36243 (3)	0.0253*
C5c	0.6809 (2)	0.44423 (11)	0.34125 (3)	0.0253*
C6c	0.5784 (2)	0.40589 (9)	0.30814 (3)	0.0253*
C7c	0.7868 (2)	0.37534 (12)	0.28846 (3)	0.0253*
C8c	0.6834 (2)	0.33543 (10)	0.25550 (3)	0.0253*
C9c	0.8920 (3)	0.30506 (13)	0.23583 (3)	0.0253*
C10c	0.7881 (3)	0.26372 (11)	0.20304 (3)	0.0253*
C11c	0.9969 (3)	0.23329 (13)	0.18341 (3)	0.0253*
C12c	0.8943 (3)	0.19155 (12)	0.15059 (3)	0.0253*
C13c	1.1024 (3)	0.15702 (14)	0.13163 (3)	0.0253*
C14c	0.9972 (3)	0.10427 (13)	0.10014 (3)	0.0253*
C15c	1.2108 (4)	0.08702 (15)	0.07913 (3)	0.0253*
C16c	1.1077 (4)	0.03484 (14)	0.04752 (3)	0.0253*
H161a	0.8471 (14)	0.5142 (4)	0.05801 (17)	0.0507*
H162a	1.0638 (8)	0.4525 (7)	0.07528 (19)	0.0507*
H163a	0.8408 (15)	0.3806 (4)	0.05320 (14)	0.0507*
H151a	0.5421 (8)	0.4006 (7)	0.09132 (19)	0.0507*
H152a	0.7696 (13)	0.3496 (4)	0.10989 (16)	0.0507*
H141a	0.9500 (8)	0.5350 (7)	0.1264 (2)	0.0507*
H142a	0.7110 (13)	0.5816 (4)	0.10929 (17)	0.0507*
H131a	0.4371 (8)	0.4684 (7)	0.1451 (2)	0.0507*
H132a	0.6745 (13)	0.4208 (4)	0.16224 (17)	0.0507*
H121a	0.8485 (8)	0.6079 (7)	0.1782 (2)	0.0507*
H122a	0.5997 (12)	0.6506 (4)	0.16259 (17)	0.0507*
H111a	0.3456 (8)	0.5328 (7)	0.1998 (2)	0.0507*
H112a	0.5951 (12)	0.4911 (4)	0.21557 (17)	0.0507*
H101a	0.7550 (8)	0.6747 (7)	0.2326 (2)	0.0507*
H102a	0.5141 (13)	0.7201 (4)	0.21557 (17)	0.0507*
H91a	0.2435 (8)	0.6062 (7)	0.2518 (2)	0.0507*
H92a	0.4841 (13)	0.5603 (4)	0.26874 (17)	0.0507*
H81a	0.6539 (8)	0.7459 (7)	0.2851 (2)	0.0507*
H82a	0.4092 (12)	0.7902 (4)	0.26869 (17)	0.0507*
H71a	0.1461 (8)	0.6748 (7)	0.3055 (2)	0.0507*
H72a	0.3907 (12)	0.6303 (4)	0.32177 (17)	0.0507*
H61a	0.5563 (8)	0.8119 (7)	0.33934 (19)	0.0507*
H62a	0.3237 (13)	0.8611 (4)	0.32146 (16)	0.0507*
H51a	0.0396 (8)	0.7478 (7)	0.35663 (19)	0.0507*
H52a	0.2756 (13)	0.7024 (4)	0.37494 (16)	0.0507*
H41a	0.4406 (8)	0.8853 (7)	0.39202 (19)	0.0507*
H42a	0.2156 (13)	0.9344 (4)	0.37224 (16)	0.0507*
H31a	0.1215 (14)	0.7716 (4)	0.42422 (17)	0.0507*
H32a	−0.0835 (8)	0.8393 (7)	0.40665 (19)	0.0507*
H21a	0.0318 (10)	0.9307 (7)	0.45424 (13)	0.0507*
H22a	0.1761 (15)	1.0116 (4)	0.42624 (16)	0.0507*
H11	0.6925 (9)	0.7676 (5)	0.4908 (2)	0.0507*
H12	0.5836 (15)	0.8729 (4)	0.50537 (16)	0.0507*
H181b	−0.4737 (10)	1.2949 (5)	1.02339 (17)	0.0507*
H182b	−0.5001 (12)	1.4181 (4)	1.0082 (2)	0.0507*
H183b	−0.7349 (9)	1.3430 (7)	1.02663 (14)	0.0507*
H171b	−0.7810 (12)	1.2097 (4)	0.9852 (2)	0.0507*
H172b	−0.8053 (10)	1.3328 (5)	0.96984 (17)	0.0507*
H161b	−0.3878 (13)	1.3590 (4)	0.95305 (19)	0.0507*
H162b	−0.3486 (10)	1.2406 (5)	0.97047 (17)	0.0507*
H151b	−0.6415 (13)	1.1401 (4)	0.93435 (19)	0.0507*
H152b	−0.7064 (9)	1.2561 (5)	0.91812 (17)	0.0507*
H141b	−0.2314 (9)	1.1805 (5)	0.91455 (18)	0.0507*
H142b	−0.2850 (13)	1.3006 (4)	0.8997 (2)	0.0507*
H131b	−0.5946 (10)	1.2079 (5)	0.86370 (17)	0.0507*
H132b	−0.5580 (12)	1.0869 (4)	0.87937 (19)	0.0507*
H121b	−0.1347 (9)	1.1197 (5)	0.86102 (17)	0.0507*
H122b	−0.1883 (13)	1.2356 (4)	0.84335 (19)	0.0507*
H111b	−0.4470 (13)	1.0140 (4)	0.82806 (19)	0.0507*
H112b	−0.5184 (9)	1.1283 (5)	0.81148 (18)	0.0507*
H101b	−0.0193 (9)	1.1422 (7)	0.7984 (2)	0.0507*
H91b	−0.4038 (9)	0.9764 (7)	0.7690 (2)	0.0507*
H81b	0.0149 (14)	1.1033 (4)	0.73824 (18)	0.0507*
H82b	0.1020 (9)	0.9946 (5)	0.75636 (18)	0.0507*
H71b	−0.2120 (14)	0.8742 (4)	0.72632 (18)	0.0507*
H72b	−0.2962 (9)	0.9832 (5)	0.70788 (17)	0.0507*
H61b	0.1132 (14)	1.0309 (4)	0.68653 (18)	0.0507*
H62b	0.1908 (9)	0.9197 (5)	0.70430 (17)	0.0507*
H51b	−0.1151 (14)	0.8041 (4)	0.67194 (19)	0.0507*
H52b	−0.1921 (9)	0.9156 (5)	0.65401 (17)	0.0507*
H41b	0.2986 (9)	0.8537 (5)	0.65237 (17)	0.0507*
H42b	0.2206 (14)	0.9644 (4)	0.63433 (19)	0.0507*
H31b	−0.0754 (9)	0.8475 (5)	0.60089 (17)	0.0507*
H32b	0.0054 (14)	0.7369 (4)	0.61881 (19)	0.0507*
H21b	0.4377 (8)	0.8156 (7)	0.60133 (16)	0.0507*
H22b	0.3001 (15)	0.8937 (4)	0.57633 (16)	0.0507*
H21	0.1806 (8)	0.7442 (6)	0.5077 (2)	0.0507*
H161c	0.9924 (11)	−0.0372 (4)	0.0520 (2)	0.0507*
H162c	1.0136 (11)	0.0874 (4)	0.03527 (16)	0.0507*
H163c	1.2496 (9)	0.0201 (6)	0.03446 (15)	0.0507*
H151c	1.3135 (10)	0.0364 (4)	0.09071 (17)	0.0507*
H152c	1.3188 (11)	0.1610 (4)	0.0745 (2)	0.0507*
H141c	0.8941 (10)	0.1547 (4)	0.08850 (16)	0.0507*
H142c	0.8896 (11)	0.0304 (4)	0.1048 (2)	0.0507*
H131c	1.1823 (11)	0.1016 (4)	0.14477 (16)	0.0507*
H132c	1.2312 (10)	0.2245 (5)	0.1269 (2)	0.0507*
H121c	0.8255 (12)	0.2526 (4)	0.13848 (16)	0.0507*
H122c	0.7575 (10)	0.1256 (5)	0.1535 (2)	0.0507*
H111c	1.0717 (12)	0.1732 (4)	0.19515 (16)	0.0507*
H112c	1.1294 (10)	0.3009 (5)	0.1805 (2)	0.0507*
H101c	0.7133 (12)	0.3239 (4)	0.19138 (16)	0.0507*
H102c	0.6556 (10)	0.1961 (5)	0.2060 (2)	0.0507*
H91c	0.9667 (12)	0.2448 (4)	0.24749 (16)	0.0507*
H92c	1.0247 (10)	0.3726 (5)	0.2329 (2)	0.0507*
H81c	0.6105 (12)	0.3965 (4)	0.24401 (17)	0.0507*
H82c	0.5497 (10)	0.2681 (5)	0.2582 (2)	0.0507*
H71c	0.8599 (12)	0.3143 (4)	0.29997 (17)	0.0507*
H72c	0.9205 (10)	0.4426 (5)	0.2858 (2)	0.0507*
H61c	0.5071 (12)	0.4677 (4)	0.29682 (17)	0.0507*
H62c	0.4435 (10)	0.3389 (5)	0.3106 (2)	0.0507*
H51c	0.7733 (11)	0.3869 (4)	0.35136 (17)	0.0507*
H52c	0.7981 (11)	0.5171 (4)	0.3390 (2)	0.0507*
H41c	0.3590 (10)	0.5075 (5)	0.35085 (17)	0.0507*
H42c	0.3636 (12)	0.3841 (4)	0.3674 (2)	0.0507*
H31c	0.6887 (11)	0.5845 (4)	0.38851 (19)	0.0507*
H32c	0.6643 (11)	0.4615 (4)	0.40626 (16)	0.0507*
H21c	0.2295 (10)	0.4714 (5)	0.4160 (2)	0.0507*
H22c	0.2823 (12)	0.6006 (4)	0.40240 (17)	0.0507*
H31	0.1971 (10)	0.5533 (6)	0.50990 (16)	0.0507*
H32	0.4976 (8)	0.5796 (5)	0.5039 (2)	0.0507*

Geometric parameters (Å, º)

O1a—C1a	1.329 (3)	C2c—H22c	1.000 (6)
O1a—C1	1.460 (3)	O2c—C1c	1.2000 (1)
C1a—O1a	1.329 (3)	C3c—C2c	1.5199 (1)
C1a—C2a	1.501 (3)	C3c—C4c	1.5188 (1)
C1a—O2a	1.200 (4)	C3c—H31c	1.000 (5)
C2a—C1a	1.501 (3)	C3c—H32c	1.000 (6)
C2a—C3a	1.520 (3)	C4c—C3c	1.5188 (1)
C2a—H21a	1.000 (6)	C4c—C5c	1.5193 (1)
C2a—H22a	1.000 (6)	C4c—H41c	1.000 (6)
O2a—C1a	1.200 (4)	C4c—H42c	1.000 (5)
C3a—C2a	1.520 (3)	C5c—C4c	1.5193 (1)
C3a—C4a	1.520 (3)	C5c—C6c	1.5192 (1)
C3a—H31a	1.000 (6)	C5c—H51c	1.000 (6)
C3a—H32a	1.000 (5)	C5c—H52c	1.000 (5)
C4a—C3a	1.520 (3)	C6c—C5c	1.5192 (1)
C4a—C5a	1.520 (3)	C6c—C7c	1.5198 (1)
C4a—H41a	1.000 (5)	C6c—H61c	0.999 (6)
C4a—H42a	1.000 (6)	C6c—H62c	1.000 (5)
C5a—C4a	1.520 (3)	C7c—C6c	1.5198 (1)
C5a—C6a	1.520 (3)	C7c—C8c	1.5198 (1)
C5a—H51a	1.000 (5)	C7c—H71c	1.000 (6)
C5a—H52a	1.000 (6)	C7c—H72c	1.000 (5)
C6a—C5a	1.520 (3)	C8c—C7c	1.5198 (1)
C6a—C7a	1.520 (3)	C8c—C9c	1.5196 (1)
C6a—H61a	1.000 (5)	C8c—H81c	1.000 (6)
C6a—H62a	1.000 (6)	C8c—H82c	1.000 (5)
C7a—C6a	1.520 (3)	C9c—C8c	1.5196 (1)
C7a—C8a	1.521 (3)	C9c—C10c	1.5198 (1)
C7a—H71a	1.000 (5)	C9c—H91c	1.000 (6)
C7a—H72a	1.000 (6)	C9c—H92c	1.000 (5)
C8a—C7a	1.521 (3)	C10c—C9c	1.5198 (1)
C8a—C9a	1.521 (2)	C10c—C11c	1.5196 (1)
C8a—H81a	1.000 (5)	C10c—H101c	1.000 (6)
C8a—H82a	1.000 (6)	C10c—H102c	1.000 (5)
C9a—C8a	1.521 (2)	C11c—C10c	1.5196 (1)
C9a—C10a	1.521 (3)	C11c—C12c	1.5202 (1)
C9a—H91a	1.000 (5)	C11c—H111c	1.000 (6)
C9a—H92a	1.000 (6)	C11c—H112c	1.000 (5)
C10a—C9a	1.521 (3)	C12c—C11c	1.5202 (1)
C10a—C11a	1.521 (2)	C12c—C13c	1.5205 (1)
C10a—H101a	1.001 (5)	C12c—H121c	1.000 (6)
C10a—H102a	1.000 (6)	C12c—H122c	1.000 (5)
C11a—C10a	1.521 (2)	C13c—C12c	1.5205 (1)
C11a—C12a	1.521 (3)	C13c—C14c	1.5206 (1)
C11a—H111a	1.000 (5)	C13c—H131c	1.000 (6)
C11a—H112a	1.000 (6)	C13c—H132c	1.000 (6)
C12a—C11a	1.521 (3)	C14c—C13c	1.5206 (1)
C12a—C13a	1.521 (2)	C14c—C15c	1.5204 (1)
C12a—H121a	1.000 (5)	C14c—H141c	1.000 (6)
C12a—H122a	1.000 (6)	C14c—H142c	1.000 (5)
C13a—C12a	1.521 (2)	C15c—C14c	1.5204 (1)
C13a—C14a	1.521 (3)	C15c—C16c	1.5197 (1)
C13a—H131a	1.000 (5)	C15c—H151c	0.999 (6)
C13a—H132a	0.999 (6)	C15c—H152c	1.000 (5)
C14a—C13a	1.521 (3)	C16c—C15c	1.5197 (1)
C14a—C15a	1.520 (2)	C16c—H161c	1.000 (5)
C14a—H141a	1.000 (5)	C16c—H162c	1.000 (6)
C14a—H142a	1.000 (6)	C16c—H163c	1.000 (6)
C15a—C14a	1.520 (2)	H161a—C16a	1.000 (6)
C15a—C16a	1.521 (3)	H162a—C16a	1.000 (5)
C15a—H151a	1.000 (5)	H163a—C16a	1.000 (6)
C15a—H152a	1.000 (6)	H151a—C15a	1.000 (5)
C16a—C15a	1.521 (3)	H152a—C15a	1.000 (6)
C16a—H161a	1.000 (6)	H141a—C14a	1.000 (5)
C16a—H162a	1.000 (5)	H142a—C14a	1.000 (6)
C16a—H163a	1.000 (6)	H131a—C13a	1.000 (5)
C1—O1a	1.460 (3)	H132a—C13a	0.999 (6)
C1—C2	1.500 (3)	H121a—C12a	1.000 (5)
C1—H11	1.000 (6)	H122a—C12a	1.000 (6)
C1—H12	1.000 (6)	H111a—C11a	1.000 (5)
C2—C1	1.500 (3)	H112a—C11a	1.000 (6)
C2—O1b	1.462 (3)	H101a—C10a	1.001 (5)
C2—C3	1.501 (3)	H102a—C10a	1.000 (6)
C2—H21	1.000 (6)	H91a—C9a	1.000 (5)
O1b—C2	1.462 (3)	H92a—C9a	1.000 (6)
O1b—C1b	1.332 (3)	H81a—C8a	1.000 (5)
C1b—O1b	1.332 (3)	H82a—C8a	1.000 (6)
C1b—C2b	1.501 (3)	H71a—C7a	1.000 (5)
C1b—O2b	1.200 (3)	H72a—C7a	1.000 (6)
C2b—C1b	1.501 (3)	H61a—C6a	1.000 (5)
C2b—C3b	1.522 (3)	H62a—C6a	1.000 (6)
C2b—H21b	1.000 (6)	H51a—C5a	1.000 (5)
C2b—H22b	1.000 (6)	H52a—C5a	1.000 (6)
O2b—C1b	1.200 (3)	H41a—C4a	1.000 (5)
C3b—C2b	1.522 (3)	H42a—C4a	1.000 (6)
C3b—C4b	1.520 (3)	H31a—C3a	1.000 (6)
C3b—H31b	1.000 (6)	H32a—C3a	1.000 (5)
C3b—H32b	1.000 (5)	H21a—C2a	1.000 (6)
C4b—C3b	1.520 (3)	H22a—C2a	1.000 (6)
C4b—C5b	1.521 (3)	H11—C1	1.000 (6)
C4b—H41b	1.000 (6)	H12—C1	1.000 (6)
C4b—H42b	1.000 (5)	H181b—C18b	1.000 (7)
C5b—C4b	1.521 (3)	H182b—C18b	1.000 (6)
C5b—C6b	1.520 (3)	H183b—C18b	1.000 (6)
C5b—H51b	1.000 (5)	H171b—C17b	1.000 (5)
C5b—H52b	1.000 (6)	H172b—C17b	1.000 (6)
C6b—C5b	1.520 (3)	H161b—C16b	1.000 (6)
C6b—C7b	1.520 (3)	H162b—C16b	1.000 (6)
C6b—H61b	1.000 (5)	H151b—C15b	1.000 (5)
C6b—H62b	1.000 (6)	H152b—C15b	1.000 (6)
C7b—C6b	1.520 (3)	H141b—C14b	1.000 (6)
C7b—C8b	1.521 (3)	H142b—C14b	1.000 (5)
C7b—H71b	1.000 (5)	H131b—C13b	1.000 (6)
C7b—H72b	1.000 (6)	H132b—C13b	1.000 (6)
C8b—C7b	1.521 (3)	H121b—C12b	1.000 (6)
C8b—C9b	1.499 (3)	H122b—C12b	1.000 (6)
C8b—H81b	1.000 (5)	H111b—C11b	1.000 (5)
C8b—H82b	0.999 (6)	H112b—C11b	0.999 (6)
C9b—C8b	1.499 (3)	H101b—C10b	0.999 (6)
C9b—C10b	1.321 (3)	H91b—C9b	1.000 (6)
C9b—H91b	1.000 (6)	H81b—C8b	1.000 (5)
C10b—C9b	1.321 (3)	H82b—C8b	0.999 (6)
C10b—C11b	1.500 (3)	H71b—C7b	1.000 (5)
C10b—H101b	0.999 (6)	H72b—C7b	1.000 (6)
C11b—C10b	1.500 (3)	H61b—C6b	1.000 (5)
C11b—C12b	1.521 (3)	H62b—C6b	1.000 (6)
C11b—H111b	1.000 (5)	H51b—C5b	1.000 (5)
C11b—H112b	0.999 (6)	H52b—C5b	1.000 (6)
C12b—C11b	1.521 (3)	H41b—C4b	1.000 (6)
C12b—C13b	1.521 (3)	H42b—C4b	1.000 (5)
C12b—H121b	1.000 (6)	H31b—C3b	1.000 (6)
C12b—H122b	1.000 (6)	H32b—C3b	1.000 (5)
C13b—C12b	1.521 (3)	H21b—C2b	1.000 (6)
C13b—C14b	1.521 (3)	H22b—C2b	1.000 (6)
C13b—H131b	1.000 (6)	H21—C2	1.000 (6)
C13b—H132b	1.000 (6)	H161c—C16c	1.000 (5)
C14b—C13b	1.521 (3)	H162c—C16c	1.000 (6)
C14b—C15b	1.522 (3)	H163c—C16c	1.000 (6)
C14b—H141b	1.000 (6)	H151c—C15c	0.999 (6)
C14b—H142b	1.000 (5)	H152c—C15c	1.000 (5)
C15b—C14b	1.522 (3)	H141c—C14c	1.000 (6)
C15b—C16b	1.521 (3)	H142c—C14c	1.000 (5)
C15b—H151b	1.000 (5)	H131c—C13c	1.000 (6)
C15b—H152b	1.000 (6)	H132c—C13c	1.000 (6)
C16b—C15b	1.521 (3)	H121c—C12c	1.000 (6)
C16b—C17b	1.521 (3)	H122c—C12c	1.000 (5)
C16b—H161b	1.000 (6)	H111c—C11c	1.000 (6)
C16b—H162b	1.000 (6)	H112c—C11c	1.000 (5)
C17b—C16b	1.521 (3)	H101c—C10c	1.000 (6)
C17b—C18b	1.520 (3)	H102c—C10c	1.000 (5)
C17b—H171b	1.000 (5)	H91c—C9c	1.000 (6)
C17b—H172b	1.000 (6)	H92c—C9c	1.000 (5)
C18b—C17b	1.520 (3)	H81c—C8c	1.000 (6)
C18b—H181b	1.000 (7)	H82c—C8c	1.000 (5)
C18b—H182b	1.000 (6)	H71c—C7c	1.000 (6)
C18b—H183b	1.000 (6)	H72c—C7c	1.000 (5)
C3—C2	1.501 (3)	H61c—C6c	0.999 (6)
C3—O1c	1.462 (2)	H62c—C6c	1.000 (5)
C3—H31	1.000 (6)	H51c—C5c	1.000 (6)
C3—H32	1.000 (6)	H52c—C5c	1.000 (5)
O1c—C3	1.462 (2)	H41c—C4c	1.000 (6)
O1c—C1c	1.3299 (1)	H42c—C4c	1.000 (5)
C1c—O1c	1.3299 (1)	H31c—C3c	1.000 (5)
C1c—C2c	1.4993 (1)	H32c—C3c	1.000 (6)
C1c—O2c	1.2000 (1)	H21c—C2c	1.000 (5)
C2c—C1c	1.4993 (1)	H22c—C2c	1.000 (6)
C2c—C3c	1.5199 (1)	H31—C3	1.000 (6)
C2c—H21c	1.000 (5)	H32—C3	1.000 (6)
C1a—O1a—C1	116.9 (2)	C8b—C9b—H91b	119.9 (5)
O1a—C1a—C2a	110.87 (19)	C10b—C9b—H91b	120.0 (5)
O1a—C1a—O2a	124.3 (3)	C9b—C10b—C11b	119.92 (19)
C2a—C1a—O2a	124.6 (2)	C9b—C10b—H101b	120.0 (5)
C1a—C2a—C3a	110.01 (18)	C11b—C10b—H101b	120.0 (5)
C1a—C2a—H21a	109.4 (4)	C10b—C11b—C12b	110.76 (16)
C1a—C2a—H22a	109.5 (5)	C10b—C11b—H111b	109.2 (5)
C3a—C2a—H21a	109.3 (4)	C10b—C11b—H112b	109.2 (4)
C3a—C2a—H22a	109.3 (4)	C12b—C11b—H111b	109.2 (5)
H21a—C2a—H22a	109.3 (7)	C12b—C11b—H112b	109.2 (4)
C2a—C3a—C4a	109.98 (16)	H111b—C11b—H112b	109.2 (5)
C2a—C3a—H31a	109.4 (4)	C11b—C12b—C13b	109.36 (16)
C2a—C3a—H32a	109.3 (5)	C11b—C12b—H121b	109.5 (4)
C4a—C3a—H31a	109.4 (5)	C11b—C12b—H122b	109.5 (5)
C4a—C3a—H32a	109.3 (5)	C13b—C12b—H121b	109.5 (4)
H31a—C3a—H32a	109.4 (7)	C13b—C12b—H122b	109.5 (5)
C3a—C4a—C5a	110.10 (16)	H121b—C12b—H122b	109.5 (5)
C3a—C4a—H41a	109.4 (5)	C12b—C13b—C14b	111.10 (16)
C3a—C4a—H42a	109.3 (5)	C12b—C13b—H131b	109.1 (4)
C5a—C4a—H41a	109.3 (5)	C12b—C13b—H132b	109.2 (5)
C5a—C4a—H42a	109.3 (4)	C14b—C13b—H131b	109.1 (4)
H41a—C4a—H42a	109.4 (6)	C14b—C13b—H132b	109.2 (5)
C4a—C5a—C6a	109.79 (16)	H131b—C13b—H132b	109.1 (5)
C4a—C5a—H51a	109.4 (5)	C13b—C14b—C15b	109.38 (16)
C4a—C5a—H52a	109.5 (4)	C13b—C14b—H141b	109.5 (4)
C6a—C5a—H51a	109.4 (5)	C13b—C14b—H142b	109.5 (5)
C6a—C5a—H52a	109.5 (5)	C15b—C14b—H141b	109.5 (4)
H51a—C5a—H52a	109.4 (6)	C15b—C14b—H142b	109.6 (5)
C5a—C6a—C7a	110.14 (16)	H141b—C14b—H142b	109.4 (5)
C5a—C6a—H61a	109.3 (5)	C14b—C15b—C16b	110.90 (16)
C5a—C6a—H62a	109.3 (5)	C14b—C15b—H151b	109.2 (5)
C7a—C6a—H61a	109.3 (5)	C14b—C15b—H152b	109.3 (4)
C7a—C6a—H62a	109.4 (4)	C16b—C15b—H151b	109.1 (5)
H61a—C6a—H62a	109.4 (6)	C16b—C15b—H152b	109.2 (4)
C6a—C7a—C8a	110.03 (15)	H151b—C15b—H152b	109.2 (5)
C6a—C7a—H71a	109.3 (5)	C15b—C16b—C17b	109.62 (16)
C6a—C7a—H72a	109.2 (4)	C15b—C16b—H161b	109.6 (5)
C8a—C7a—H71a	109.4 (5)	C15b—C16b—H162b	109.4 (4)
C8a—C7a—H72a	109.4 (4)	C17b—C16b—H161b	109.5 (5)
H71a—C7a—H72a	109.4 (6)	C17b—C16b—H162b	109.3 (4)
C7a—C8a—C9a	110.06 (14)	H161b—C16b—H162b	109.4 (5)
C7a—C8a—H81a	109.3 (5)	C16b—C17b—C18b	110.29 (17)
C7a—C8a—H82a	109.3 (4)	C16b—C17b—H171b	109.4 (5)
C9a—C8a—H81a	109.4 (5)	C16b—C17b—H172b	109.3 (4)
C9a—C8a—H82a	109.4 (4)	C18b—C17b—H171b	109.3 (5)
H81a—C8a—H82a	109.4 (6)	C18b—C17b—H172b	109.2 (4)
C8a—C9a—C10a	110.06 (14)	H171b—C17b—H172b	109.3 (5)
C8a—C9a—H91a	109.3 (5)	C17b—C18b—H181b	109.4 (4)
C8a—C9a—H92a	109.4 (4)	C17b—C18b—H182b	109.5 (5)
C10a—C9a—H91a	109.3 (5)	C17b—C18b—H183b	109.4 (4)
C10a—C9a—H92a	109.3 (4)	H181b—C18b—H182b	109.5 (5)
H91a—C9a—H92a	109.4 (6)	H181b—C18b—H183b	109.4 (6)
C9a—C10a—C11a	110.07 (14)	H182b—C18b—H183b	109.5 (7)
C9a—C10a—H101a	109.3 (5)	C2—C3—O1c	110.55 (14)
C9a—C10a—H102a	109.4 (4)	C2—C3—H31	109.3 (4)
C11a—C10a—H101a	109.3 (5)	C2—C3—H32	109.1 (4)
C11a—C10a—H102a	109.4 (4)	O1c—C3—H31	109.4 (4)
H101a—C10a—H102a	109.4 (6)	O1c—C3—H32	109.2 (5)
C10a—C11a—C12a	110.04 (14)	H31—C3—H32	109.3 (6)
C10a—C11a—H111a	109.4 (5)	C3—O1c—C1c	116.53 (11)
C10a—C11a—H112a	109.3 (4)	O1c—C1c—C2c	111.389 (4)
C12a—C11a—H111a	109.3 (5)	O1c—C1c—O2c	124.403 (4)
C12a—C11a—H112a	109.3 (4)	C2c—C1c—O2c	124.202 (4)
H111a—C11a—H112a	109.4 (6)	C1c—C2c—C3c	109.350 (4)
C11a—C12a—C13a	110.10 (14)	C1c—C2c—H21c	109.5 (5)
C11a—C12a—H121a	109.4 (5)	C1c—C2c—H22c	109.5 (4)
C11a—C12a—H122a	109.3 (4)	C3c—C2c—H21c	109.5 (4)
C13a—C12a—H121a	109.4 (5)	C3c—C2c—H22c	109.6 (4)
C13a—C12a—H122a	109.2 (4)	H21c—C2c—H22c	109.4 (5)
H121a—C12a—H122a	109.4 (6)	C2c—C3c—C4c	110.241 (4)
C12a—C13a—C14a	110.00 (14)	C2c—C3c—H31c	109.3 (4)
C12a—C13a—H131a	109.3 (5)	C2c—C3c—H32c	109.4 (4)
C12a—C13a—H132a	109.5 (4)	C4c—C3c—H31c	109.2 (5)
C14a—C13a—H131a	109.2 (5)	C4c—C3c—H32c	109.3 (4)
C14a—C13a—H132a	109.5 (4)	H31c—C3c—H32c	109.4 (5)
H131a—C13a—H132a	109.3 (6)	C3c—C4c—C5c	109.665 (4)
C13a—C14a—C15a	110.06 (14)	C3c—C4c—H41c	109.4 (4)
C13a—C14a—H141a	109.4 (5)	C3c—C4c—H42c	109.5 (5)
C13a—C14a—H142a	109.3 (4)	C5c—C4c—H41c	109.4 (4)
C15a—C14a—H141a	109.3 (5)	C5c—C4c—H42c	109.4 (4)
C15a—C14a—H142a	109.3 (4)	H41c—C4c—H42c	109.4 (5)
H141a—C14a—H142a	109.4 (6)	C4c—C5c—C6c	109.854 (4)
C14a—C15a—C16a	110.03 (16)	C4c—C5c—H51c	109.4 (4)
C14a—C15a—H151a	109.3 (5)	C4c—C5c—H52c	109.4 (4)
C14a—C15a—H152a	109.4 (4)	C6c—C5c—H51c	109.3 (4)
C16a—C15a—H151a	109.3 (5)	C6c—C5c—H52c	109.4 (5)
C16a—C15a—H152a	109.4 (5)	H51c—C5c—H52c	109.4 (5)
H151a—C15a—H152a	109.4 (6)	C5c—C6c—C7c	110.032 (4)
C15a—C16a—H161a	109.6 (5)	C5c—C6c—H61c	109.3 (4)
C15a—C16a—H162a	109.5 (5)	C5c—C6c—H62c	109.2 (5)
C15a—C16a—H163a	109.5 (4)	C7c—C6c—H61c	109.4 (4)
H161a—C16a—H162a	109.4 (7)	C7c—C6c—H62c	109.4 (4)
H161a—C16a—H163a	109.5 (5)	H61c—C6c—H62c	109.5 (5)
H162a—C16a—H163a	109.3 (7)	C6c—C7c—C8c	110.017 (4)
O1a—C1—C2	107.99 (19)	C6c—C7c—H71c	109.4 (4)
O1a—C1—H11	109.8 (5)	C6c—C7c—H72c	109.3 (4)
O1a—C1—H12	109.7 (4)	C8c—C7c—H71c	109.4 (4)
C2—C1—H11	109.8 (4)	C8c—C7c—H72c	109.4 (5)
C2—C1—H12	109.8 (4)	H71c—C7c—H72c	109.3 (5)
H11—C1—H12	109.8 (6)	C7c—C8c—C9c	109.958 (4)
C1—C2—O1b	109.79 (19)	C7c—C8c—H81c	109.3 (4)
C1—C2—C3	109.70 (17)	C7c—C8c—H82c	109.3 (5)
C1—C2—H21	108.4 (4)	C9c—C8c—H81c	109.3 (4)
O1b—C2—C3	112.0 (2)	C9c—C8c—H82c	109.4 (4)
O1b—C2—H21	108.4 (5)	H81c—C8c—H82c	109.4 (5)
C3—C2—H21	108.4 (4)	C8c—C9c—C10c	109.974 (4)
C2—O1b—C1b	117.2 (2)	C8c—C9c—H91c	109.4 (4)
O1b—C1b—C2b	111.3 (2)	C8c—C9c—H92c	109.3 (4)
O1b—C1b—O2b	124.7 (4)	C10c—C9c—H91c	109.4 (4)
C2b—C1b—O2b	124.0 (4)	C10c—C9c—H92c	109.5 (5)
C1b—C2b—C3b	110.26 (16)	H91c—C9c—H92c	109.3 (5)
C1b—C2b—H21b	109.3 (5)	C9c—C10c—C11c	109.909 (4)
C1b—C2b—H22b	109.3 (4)	C9c—C10c—H101c	109.4 (4)
C3b—C2b—H21b	109.3 (4)	C9c—C10c—H102c	109.3 (5)
C3b—C2b—H22b	109.3 (5)	C11c—C10c—H101c	109.4 (4)
H21b—C2b—H22b	109.3 (6)	C11c—C10c—H102c	109.4 (4)
C2b—C3b—C4b	109.60 (16)	H101c—C10c—H102c	109.3 (5)
C2b—C3b—H31b	109.5 (4)	C10c—C11c—C12c	110.247 (4)
C2b—C3b—H32b	109.5 (5)	C10c—C11c—H111c	109.3 (4)
C4b—C3b—H31b	109.4 (4)	C10c—C11c—H112c	109.3 (4)
C4b—C3b—H32b	109.4 (5)	C12c—C11c—H111c	109.4 (4)
H31b—C3b—H32b	109.4 (6)	C12c—C11c—H112c	109.3 (5)
C3b—C4b—C5b	110.82 (16)	H111c—C11c—H112c	109.3 (5)
C3b—C4b—H41b	109.2 (4)	C11c—C12c—C13c	109.871 (4)
C3b—C4b—H42b	109.2 (5)	C11c—C12c—H121c	109.4 (4)
C5b—C4b—H41b	109.2 (4)	C11c—C12c—H122c	109.4 (5)
C5b—C4b—H42b	109.2 (5)	C13c—C12c—H121c	109.4 (4)
H41b—C4b—H42b	109.2 (6)	C13c—C12c—H122c	109.3 (4)
C4b—C5b—C6b	108.90 (16)	H121c—C12c—H122c	109.3 (5)
C4b—C5b—H51b	109.6 (5)	C12c—C13c—C14c	110.436 (4)
C4b—C5b—H52b	109.6 (4)	C12c—C13c—H131c	109.2 (4)
C6b—C5b—H51b	109.6 (5)	C12c—C13c—H132c	109.3 (4)
C6b—C5b—H52b	109.6 (4)	C14c—C13c—H131c	109.3 (4)
H51b—C5b—H52b	109.5 (6)	C14c—C13c—H132c	109.3 (5)
C5b—C6b—C7b	111.23 (16)	H131c—C13c—H132c	109.3 (5)
C5b—C6b—H61b	109.2 (5)	C13c—C14c—C15c	109.849 (4)
C5b—C6b—H62b	109.0 (4)	C13c—C14c—H141c	109.5 (4)
C7b—C6b—H61b	109.2 (5)	C13c—C14c—H142c	109.4 (5)
C7b—C6b—H62b	109.0 (4)	C15c—C14c—H141c	109.4 (4)
H61b—C6b—H62b	109.2 (6)	C15c—C14c—H142c	109.4 (4)
C6b—C7b—C8b	109.13 (16)	H141c—C14c—H142c	109.4 (5)
C6b—C7b—H71b	109.5 (5)	C14c—C15c—C16c	110.263 (4)
C6b—C7b—H72b	109.6 (4)	C14c—C15c—H151c	109.4 (4)
C8b—C7b—H71b	109.5 (5)	C14c—C15c—H152c	109.3 (4)
C8b—C7b—H72b	109.6 (4)	C16c—C15c—H151c	109.3 (4)
H71b—C7b—H72b	109.5 (6)	C16c—C15c—H152c	109.2 (5)
C7b—C8b—C9b	110.69 (16)	H151c—C15c—H152c	109.4 (5)
C7b—C8b—H81b	109.3 (4)	C15c—C16c—H161c	109.5 (5)
C7b—C8b—H82b	109.1 (4)	C15c—C16c—H162c	109.4 (4)
C9b—C8b—H81b	109.2 (5)	C15c—C16c—H163c	109.4 (3)
C9b—C8b—H82b	109.2 (4)	H161c—C16c—H162c	109.5 (5)
H81b—C8b—H82b	109.3 (6)	H161c—C16c—H163c	109.5 (6)
C8b—C9b—C10b	120.01 (19)	H162c—C16c—H163c	109.5 (5)

(PSP-BETA2-R3-TRANS) 1,3-dipalmitoyl-2-stearoylglycerol

Crystal data

C53H102O6	V = 2709.61 (7) Å^3
Mr = 835.39	Z = 2
Triclinic, P1	Dx = 1.024 Mg m^−3
a = 5.43860 (5) Å	Melting point: 340.5 K
b = 12.18024 (15) Å	Synchrotron radiation, λ = 0.699716 Å
c = 41.5960 (9) Å	T = 295 K
α = 88.7263 (13)°	Particle morphology: powder
β = 93.1027 (15)°	white
γ = 99.9736 (10)°	cylinder, 15 × 1.5 mm

Data collection

BM16 ESRF Grenoble diffractometer	Data collection mode: transmission
Radiation source: synchrotron, BM16 ESRF	Scan method: continuous
Specimen mounting: capillary	2θmin = 0.204°, 2θmax = 57.999°, 2θstep = 0.005°

Refinement

Least-squares matrix: full	Profile function: CW Profile function number 4 with 27 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) = 18.319 #2(GV) = -0.413 #3(GW) = 0.001 #4(GP) = 0.000 #5(LX) = 0.687 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0101 #11(H/L) = 0.0040 #12(eta) = 0.6090 Peak tails are ignored where the intensity is below 0.0030 times the peak Aniso. broadening axis 0.0 3.0 1.0
Rp = 0.053	518 parameters
Rwp = 0.070	525 restraints
Rexp = 0.021	H-atom parameters constrained
R(F^2) = 0.10395	(Δ/σ)max = 0.32
χ^2 = 13.250	Background function: GSAS Background function number 1 with 14 terms. Shifted Chebyshev function of 1st kind 1: 764.198 2: -97.9313 3: 17.4959 4: -46.3254 5: 96.6256 6: -99.3708 7: 35.6541 8: 32.1167 9: -92.3699 10: 67.3066 11: -0.574088 12: -26.2242 13: 19.4506 14: 8.47639
11560 data points	Preferred orientation correction: March-Dollase AXIS 1 Ratio= 1.18372 h= 0.000 k= 0.000 l= 1.000 Prefered orientation correction range: Min= 0.60290, Max= 1.28788

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
O1a	0.4828 (4)	0.5843 (4)	0.45588 (6)	0.06237*
C1a	0.3727 (3)	0.5495 (4)	0.42763 (4)	0.06237*
C2a	0.5613 (4)	0.5528 (2)	0.40231 (5)	0.06237*
O2a	0.1512 (5)	0.5291 (10)	0.42240 (8)	0.06237*
C3a	0.4668 (4)	0.4769 (2)	0.37391 (5)	0.06237*
C4a	0.6680 (4)	0.48260 (19)	0.34940 (5)	0.06237*
C5a	0.5822 (4)	0.39771 (19)	0.32268 (5)	0.06237*
C6a	0.7747 (4)	0.40828 (19)	0.29682 (5)	0.06237*
C7a	0.6853 (4)	0.32476 (19)	0.26979 (5)	0.06237*
C8a	0.8792 (4)	0.33372 (19)	0.24410 (5)	0.06237*
C9a	0.7902 (4)	0.24970 (19)	0.21716 (5)	0.06237*
C10a	0.9864 (4)	0.25783 (19)	0.19177 (5)	0.06237*
C11a	0.8957 (4)	0.17637 (19)	0.16437 (5)	0.06237*
C12a	1.0925 (4)	0.18522 (19)	0.13913 (5)	0.06237*
C13a	1.0027 (4)	0.10402 (19)	0.11171 (5)	0.06237*
C14a	1.1992 (4)	0.11355 (19)	0.08644 (5)	0.06237*
C15a	1.1086 (4)	0.0328 (2)	0.05909 (5)	0.06237*
C16a	1.3124 (4)	0.0355 (2)	0.03526 (6)	0.06237*
C1	0.3175 (4)	0.5928 (2)	0.48224 (5)	0.06237*
C2	0.4389 (3)	0.68152 (16)	0.50536 (5)	0.06237*
O1b	0.2559 (4)	0.7035 (3)	0.52819 (6)	0.06237*
C1b	0.3452 (3)	0.7374 (3)	0.55747 (4)	0.06237*
C2b	0.1405 (4)	0.7624 (2)	0.57756 (5)	0.06237*
O2b	0.5576 (5)	0.7401 (7)	0.56716 (8)	0.06237*
C3b	0.2316 (4)	0.8190 (2)	0.60945 (5)	0.06237*
C4b	0.0236 (4)	0.8344 (2)	0.63116 (5)	0.06237*
C5b	0.1327 (4)	0.8964 (2)	0.66168 (5)	0.06237*
C6b	−0.0758 (4)	0.9098 (2)	0.68369 (5)	0.06237*
C7b	0.0315 (4)	0.9748 (2)	0.71391 (5)	0.06237*
C8b	−0.1777 (4)	0.9873 (2)	0.73597 (5)	0.06237*
C9b	−0.0719 (4)	1.0541 (2)	0.76596 (5)	0.06237*
C10b	−0.2807 (4)	1.0626 (2)	0.78848 (5)	0.06237*
C11b	−0.1763 (4)	1.1277 (2)	0.81876 (5)	0.06237*
C12b	−0.3874 (4)	1.1363 (2)	0.84084 (5)	0.06237*
C13b	−0.2868 (4)	1.2015 (2)	0.87113 (5)	0.06237*
C14b	−0.4993 (4)	1.2054 (2)	0.89329 (5)	0.06237*
C15b	−0.4034 (4)	1.2712 (2)	0.92351 (5)	0.06237*
C16b	−0.6189 (4)	1.2743 (2)	0.94523 (5)	0.06237*
C17b	−0.5249 (4)	1.3373 (2)	0.97591 (5)	0.06237*
C18b	−0.7427 (4)	1.3423 (2)	0.99704 (6)	0.06237*
C3	0.5404 (4)	0.78738 (18)	0.48773 (6)	0.06237*
O1c	0.3326 (4)	0.8408 (2)	0.47477 (9)	0.06237*
C1c	0.3903 (4)	0.93265 (16)	0.45694 (6)	0.06237*
C2c	0.1666 (4)	0.95435 (17)	0.43628 (6)	0.06237*
O2c	0.5873 (6)	0.9954 (3)	0.45925 (11)	0.06237*
C3c	0.0888 (4)	0.86145 (18)	0.41184 (5)	0.06237*
C4c	0.2600 (4)	0.87838 (18)	0.38365 (5)	0.06237*
C5c	0.1808 (4)	0.78606 (18)	0.35893 (5)	0.06237*
C6c	0.3678 (4)	0.79676 (18)	0.33239 (5)	0.06237*
C7c	0.2840 (4)	0.70748 (18)	0.30685 (5)	0.06237*
C8c	0.4681 (4)	0.71983 (18)	0.27990 (5)	0.06237*
C9c	0.3856 (4)	0.62963 (18)	0.25448 (5)	0.06237*
C10c	0.5711 (4)	0.64124 (18)	0.22770 (5)	0.06237*
C11c	0.4859 (4)	0.55254 (18)	0.20202 (5)	0.06237*
C12c	0.6703 (4)	0.56469 (18)	0.17515 (5)	0.06237*
C13c	0.5837 (4)	0.47647 (18)	0.14946 (5)	0.06237*
C14c	0.7726 (4)	0.48547 (19)	0.12329 (5)	0.06237*
C15c	0.6836 (4)	0.39784 (19)	0.09767 (5)	0.06237*
C16c	0.8771 (4)	0.4026 (2)	0.07238 (6)	0.06237*
H161a	1.4583 (9)	0.0075 (5)	0.04611 (15)	0.08777*
H162a	1.3664 (10)	0.1138 (5)	0.02741 (14)	0.12485*
H163a	1.2464 (10)	−0.0131 (5)	0.01660 (15)	0.12485*
H151a	1.0642 (10)	−0.0444 (5)	0.06810 (14)	0.12485*
H152a	0.9574 (9)	0.0549 (5)	0.04769 (15)	0.12485*
H141a	1.2304 (10)	0.1916 (5)	0.07757 (14)	0.12485*
H142a	1.3579 (9)	0.0952 (5)	0.09666 (15)	0.12485*
H131a	0.9717 (10)	0.0261 (5)	0.12055 (14)	0.12485*
H132a	0.8438 (9)	0.1221 (5)	0.10140 (15)	0.12485*
H121a	1.1245 (10)	0.2632 (5)	0.13021 (14)	0.12485*
H122a	1.2508 (9)	0.1669 (5)	0.14950 (15)	0.12485*
H111a	0.8635 (10)	0.0986 (5)	0.17326 (14)	0.12485*
H112a	0.7373 (9)	0.1947 (5)	0.15402 (15)	0.12485*
H101a	1.0192 (10)	0.3356 (5)	0.18280 (14)	0.12485*
H102a	1.1446 (9)	0.2392 (5)	0.20210 (15)	0.12485*
H91a	0.7609 (10)	0.1725 (5)	0.22654 (14)	0.12485*
H92a	0.6303 (9)	0.2662 (5)	0.20672 (15)	0.12485*
H81a	0.9063 (10)	0.4110 (5)	0.23473 (14)	0.12485*
H82a	1.0401 (9)	0.3178 (5)	0.25430 (15)	0.12485*
H71a	0.6576 (10)	0.2474 (5)	0.27907 (14)	0.12485*
H72a	0.5246 (9)	0.3411 (5)	0.25961 (15)	0.12485*
H61a	0.7998 (10)	0.4857 (5)	0.28761 (14)	0.12485*
H62a	0.9364 (9)	0.3927 (5)	0.30679 (15)	0.12485*
H51a	0.5598 (10)	0.3207 (5)	0.33219 (15)	0.12485*
H52a	0.4194 (9)	0.4116 (5)	0.31262 (15)	0.12485*
H41a	0.7017 (10)	0.5594 (5)	0.33977 (14)	0.12485*
H42a	0.8244 (9)	0.4654 (5)	0.36055 (15)	0.12485*
H31a	0.3162 (9)	0.5015 (5)	0.36329 (15)	0.12485*
H32a	0.4206 (10)	0.3984 (5)	0.38193 (14)	0.12485*
H21a	0.7149 (9)	0.5292 (5)	0.41243 (15)	0.12485*
H22a	0.6055 (10)	0.6311 (5)	0.39410 (14)	0.12485*
H11	0.2830 (10)	0.5195 (5)	0.49392 (15)	0.12485*
H12	0.1564 (9)	0.6123 (5)	0.47311 (15)	0.12485*
H181b	−0.8237 (9)	1.2648 (5)	1.00297 (15)	0.12485*
H182b	−0.8678 (10)	1.3812 (5)	0.98500 (15)	0.12485*
H183b	−0.6799 (10)	1.3844 (5)	1.01706 (15)	0.12485*
H171b	−0.4006 (10)	1.2981 (5)	0.98794 (15)	0.12485*
H172b	−0.4431 (9)	1.4148 (5)	0.97023 (14)	0.12485*
H161b	−0.7465 (10)	1.3125 (5)	0.93353 (15)	0.12485*
H162b	−0.6971 (9)	1.1962 (5)	0.95096 (14)	0.12485*
H151b	−0.2739 (10)	1.2346 (5)	0.93534 (15)	0.12485*
H152b	−0.3280 (9)	1.3491 (5)	0.91729 (14)	0.12485*
H141b	−0.6294 (10)	1.2420 (5)	0.88160 (15)	0.12485*
H142b	−0.5748 (9)	1.1276 (5)	0.89961 (14)	0.12485*
H131b	−0.1575 (10)	1.1640 (5)	0.88267 (15)	0.12485*
H132b	−0.2100 (9)	1.2793 (5)	0.86495 (14)	0.12485*
H121b	−0.5127 (10)	1.1753 (5)	0.82903 (15)	0.12485*
H122b	−0.4700 (9)	1.0595 (5)	0.84722 (14)	0.12485*
H111b	−0.0932 (9)	1.2043 (5)	0.81242 (14)	0.12485*
H112b	−0.0512 (10)	1.0882 (5)	0.83052 (15)	0.12485*
H101b	−0.3628 (9)	0.9858 (5)	0.79489 (14)	0.12485*
H102b	−0.4070 (10)	1.1018 (5)	0.77693 (15)	0.12485*
H91b	0.0558 (10)	1.0157 (5)	0.77758 (15)	0.12485*
H92b	0.0086 (9)	1.1307 (5)	0.75926 (14)	0.12485*
H81b	−0.3006 (10)	1.0273 (5)	0.72394 (15)	0.12485*
H82b	−0.2641 (9)	0.9118 (5)	0.74274 (14)	0.12485*
H71b	0.1530 (10)	0.9336 (5)	0.72580 (15)	0.12485*
H72b	0.1198 (9)	1.0504 (5)	0.70742 (14)	0.12485*
H61b	−0.1961 (10)	0.9513 (5)	0.67174 (15)	0.12485*
H62b	−0.1653 (9)	0.8344 (5)	0.69016 (14)	0.12485*
H51b	0.2504 (10)	0.8530 (5)	0.67335 (15)	0.12485*
H52b	0.2251 (9)	0.9716 (5)	0.65564 (14)	0.12485*
H41b	−0.0717 (9)	0.7597 (5)	0.63719 (14)	0.12485*
H42b	−0.0918 (10)	0.8786 (5)	0.61925 (15)	0.12485*
H31b	0.3317 (9)	0.8939 (5)	0.60468 (14)	0.12485*
H32b	0.3427 (10)	0.7730 (5)	0.62137 (15)	0.12485*
H21b	0.0267 (9)	0.6908 (6)	0.58224 (14)	0.12485*
H22b	0.0430 (10)	0.8122 (5)	0.56470 (14)	0.12485*
H21	0.5800 (9)	0.6543 (5)	0.51768 (15)	0.12485*
H161c	1.0338 (9)	0.3819 (4)	0.08252 (13)	0.12485*
H162c	0.9144 (9)	0.4798 (5)	0.06309 (14)	0.12485*
H163c	0.8110 (8)	0.3488 (5)	0.05485 (15)	0.12485*
H151c	0.6568 (10)	0.3222 (5)	0.10803 (15)	0.12485*
H152c	0.5227 (9)	0.4123 (5)	0.08708 (15)	0.12485*
H141c	0.7913 (10)	0.5615 (5)	0.11308 (14)	0.12485*
H142c	0.9375 (9)	0.4732 (5)	0.13311 (15)	0.12485*
H131c	0.5657 (10)	0.4007 (5)	0.15968 (15)	0.12485*
H132c	0.4184 (9)	0.4880 (5)	0.13950 (15)	0.12485*
H121c	0.6815 (10)	0.6406 (5)	0.16503 (14)	0.12485*
H122c	0.8387 (9)	0.5551 (5)	0.18447 (15)	0.12485*
H111c	0.4753 (10)	0.4768 (5)	0.21216 (15)	0.12485*
H112c	0.3173 (9)	0.5617 (5)	0.19262 (15)	0.12485*
H101c	0.5831 (10)	0.7170 (5)	0.21751 (14)	0.12485*
H102c	0.7390 (9)	0.6316 (5)	0.23719 (15)	0.12485*
H91c	0.3763 (10)	0.5544 (5)	0.26492 (15)	0.12485*
H92c	0.2166 (9)	0.6376 (5)	0.24490 (15)	0.12485*
H81c	0.4761 (10)	0.7951 (5)	0.26950 (14)	0.12485*
H82c	0.6375 (9)	0.7122 (5)	0.28933 (15)	0.12485*
H71c	0.2752 (10)	0.6320 (5)	0.31713 (15)	0.12485*
H72c	0.1150 (9)	0.7158 (5)	0.29750 (15)	0.12485*
H61c	0.3809 (10)	0.8723 (5)	0.32207 (14)	0.12485*
H62c	0.5350 (9)	0.7872 (5)	0.34213 (15)	0.12485*
H51c	0.1731 (10)	0.7118 (5)	0.36990 (15)	0.12485*
H52c	0.0118 (9)	0.7925 (5)	0.34912 (15)	0.12485*
H41c	0.2511 (10)	0.9523 (5)	0.37317 (14)	0.12485*
H42c	0.4358 (9)	0.8768 (5)	0.39186 (15)	0.12485*
H31c	−0.0870 (9)	0.8624 (5)	0.40367 (15)	0.12485*
H32c	0.0988 (10)	0.7880 (5)	0.42254 (15)	0.12485*
H21c	0.2101 (10)	1.0272 (5)	0.42464 (14)	0.12485*
H22c	0.0243 (12)	0.9576 (5)	0.45031 (14)	0.12485*
H31	0.6500 (9)	0.8393 (5)	0.50294 (15)	0.12485*
H32	0.6409 (14)	0.7699 (5)	0.46965 (14)	0.12485*

Geometric parameters (Å, º)

O1a—C1a	1.333 (3)	C2c—H22c	1.001 (7)
O1a—C1	1.472 (3)	O2c—C1c	1.204 (4)
C1a—O1a	1.333 (3)	C3c—C2c	1.527 (3)
C1a—C2a	1.505 (3)	C3c—C4c	1.525 (3)
C1a—O2a	1.196 (3)	C3c—H31c	0.999 (5)
C2a—C1a	1.505 (3)	C3c—H32c	0.999 (6)
C2a—C3a	1.527 (3)	C4c—C3c	1.525 (3)
C2a—H21a	0.999 (6)	C4c—C5c	1.531 (3)
C2a—H22a	1.000 (7)	C4c—H41c	0.999 (7)
O2a—C1a	1.196 (3)	C4c—H42c	1.001 (6)
C3a—C2a	1.527 (3)	C5c—C4c	1.531 (3)
C3a—C4a	1.527 (3)	C5c—C6c	1.529 (3)
C3a—H31a	0.998 (6)	C5c—H51c	0.999 (6)
C3a—H32a	1.000 (7)	C5c—H52c	1.000 (6)
C4a—C3a	1.527 (3)	C6c—C5c	1.529 (3)
C4a—C5a	1.533 (3)	C6c—C7c	1.532 (3)
C4a—H41a	1.000 (7)	C6c—H61c	0.999 (7)
C4a—H42a	0.999 (6)	C6c—H62c	1.000 (6)
C5a—C4a	1.533 (3)	C7c—C6c	1.532 (3)
C5a—C6a	1.530 (3)	C7c—C8c	1.531 (3)
C5a—H51a	1.000 (7)	C7c—H71c	1.000 (7)
C5a—H52a	0.998 (6)	C7c—H72c	0.999 (6)
C6a—C5a	1.530 (3)	C8c—C7c	1.531 (3)
C6a—C7a	1.535 (3)	C8c—C9c	1.535 (3)
C6a—H61a	1.000 (7)	C8c—H81c	1.000 (7)
C6a—H62a	0.998 (6)	C8c—H82c	1.000 (6)
C7a—C6a	1.535 (3)	C9c—C8c	1.535 (3)
C7a—C8a	1.530 (3)	C9c—C10c	1.531 (3)
C7a—H71a	1.000 (7)	C9c—H91c	1.000 (7)
C7a—H72a	1.000 (6)	C9c—H92c	1.001 (6)
C8a—C7a	1.530 (3)	C10c—C9c	1.531 (3)
C8a—C9a	1.536 (3)	C10c—C11c	1.532 (3)
C8a—H81a	1.001 (7)	C10c—H101c	1.000 (7)
C8a—H82a	0.999 (6)	C10c—H102c	1.000 (6)
C9a—C8a	1.536 (3)	C11c—C10c	1.532 (3)
C9a—C10a	1.531 (3)	C11c—C12c	1.530 (3)
C9a—H91a	1.000 (7)	C11c—H111c	0.999 (7)
C9a—H92a	1.000 (6)	C11c—H112c	1.000 (6)
C10a—C9a	1.531 (3)	C12c—C11c	1.530 (3)
C10a—C11a	1.532 (3)	C12c—C13c	1.530 (3)
C10a—H101a	1.000 (7)	C12c—H121c	1.001 (7)
C10a—H102a	1.000 (6)	C12c—H122c	1.000 (6)
C11a—C10a	1.532 (3)	C13c—C12c	1.530 (3)
C11a—C12a	1.529 (3)	C13c—C14c	1.526 (3)
C11a—H111a	1.000 (7)	C13c—H131c	0.999 (7)
C11a—H112a	1.000 (6)	C13c—H132c	1.000 (6)
C12a—C11a	1.529 (3)	C14c—C13c	1.526 (3)
C12a—C13a	1.530 (3)	C14c—C15c	1.525 (3)
C12a—H121a	1.002 (7)	C14c—H141c	1.001 (7)
C12a—H122a	1.000 (6)	C14c—H142c	0.999 (6)
C13a—C12a	1.530 (3)	C15c—C14c	1.525 (3)
C13a—C14a	1.528 (3)	C15c—C16c	1.521 (3)
C13a—H131a	1.001 (7)	C15c—H151c	0.999 (7)
C13a—H132a	1.000 (6)	C15c—H152c	1.000 (6)
C14a—C13a	1.528 (3)	C16c—C15c	1.521 (3)
C14a—C15a	1.525 (3)	C16c—H161c	0.999 (5)
C14a—H141a	1.002 (7)	C16c—H162c	1.001 (7)
C14a—H142a	0.999 (6)	C16c—H163c	1.000 (6)
C15a—C14a	1.525 (3)	H161a—C16a	0.999 (6)
C15a—C16a	1.522 (3)	H162a—C16a	1.001 (7)
C15a—H151a	1.000 (7)	H163a—C16a	0.999 (6)
C15a—H152a	1.001 (6)	H151a—C15a	1.000 (7)
C16a—C15a	1.522 (3)	H152a—C15a	1.001 (6)
C16a—H161a	0.999 (6)	H141a—C14a	1.002 (7)
C16a—H162a	1.001 (7)	H142a—C14a	0.999 (6)
C16a—H163a	0.999 (6)	H131a—C13a	1.001 (7)
C1—O1a	1.472 (3)	H132a—C13a	1.000 (6)
C1—C2	1.503 (3)	H121a—C12a	1.002 (7)
C1—H11	1.000 (7)	H122a—C12a	1.000 (6)
C1—H12	1.000 (6)	H111a—C11a	1.000 (7)
C2—C1	1.503 (3)	H112a—C11a	1.000 (6)
C2—O1b	1.473 (3)	H101a—C10a	1.000 (7)
C2—C3	1.503 (3)	H102a—C10a	1.000 (6)
C2—H21	1.000 (6)	H91a—C9a	1.000 (7)
O1b—C2	1.473 (3)	H92a—C9a	1.000 (6)
O1b—C1b	1.334 (3)	H81a—C8a	1.001 (7)
C1b—O1b	1.334 (3)	H82a—C8a	0.999 (6)
C1b—C2b	1.504 (3)	H71a—C7a	1.000 (7)
C1b—O2b	1.198 (3)	H72a—C7a	1.000 (6)
C2b—C1b	1.504 (3)	H61a—C6a	1.000 (7)
C2b—C3b	1.527 (3)	H62a—C6a	0.998 (6)
C2b—H21b	1.000 (6)	H51a—C5a	1.000 (7)
C2b—H22b	1.000 (6)	H52a—C5a	0.998 (6)
O2b—C1b	1.198 (3)	H41a—C4a	1.000 (7)
C3b—C2b	1.527 (3)	H42a—C4a	0.999 (6)
C3b—C4b	1.524 (3)	H31a—C3a	0.998 (6)
C3b—H31b	1.000 (6)	H32a—C3a	1.000 (7)
C3b—H32b	0.999 (6)	H21a—C2a	0.999 (6)
C4b—C3b	1.524 (3)	H22a—C2a	1.000 (7)
C4b—C5b	1.530 (3)	H11—C1	1.000 (7)
C4b—H41b	1.000 (6)	H12—C1	1.000 (6)
C4b—H42b	1.000 (6)	H181b—C18b	1.002 (7)
C5b—C4b	1.530 (3)	H182b—C18b	1.001 (6)
C5b—C6b	1.528 (3)	H183b—C18b	1.000 (6)
C5b—H51b	0.999 (6)	H171b—C17b	1.000 (6)
C5b—H52b	1.000 (6)	H172b—C17b	1.001 (7)
C6b—C5b	1.528 (3)	H161b—C16b	1.000 (6)
C6b—C7b	1.534 (3)	H162b—C16b	1.001 (7)
C6b—H61b	0.999 (6)	H151b—C15b	0.999 (6)
C6b—H62b	1.000 (6)	H152b—C15b	1.000 (7)
C7b—C6b	1.534 (3)	H141b—C14b	0.999 (6)
C7b—C8b	1.530 (3)	H142b—C14b	1.001 (7)
C7b—H71b	1.000 (6)	H131b—C13b	0.999 (6)
C7b—H72b	1.001 (6)	H132b—C13b	1.001 (7)
C8b—C7b	1.530 (3)	H121b—C12b	0.999 (6)
C8b—C9b	1.534 (3)	H122b—C12b	1.001 (6)
C8b—H81b	0.999 (6)	H111b—C11b	1.000 (6)
C8b—H82b	1.000 (6)	H112b—C11b	1.000 (6)
C9b—C8b	1.534 (3)	H101b—C10b	1.001 (6)
C9b—C10b	1.529 (3)	H102b—C10b	1.000 (6)
C9b—H91b	1.000 (6)	H91b—C9b	1.000 (6)
C9b—H92b	1.001 (6)	H92b—C9b	1.001 (6)
C10b—C9b	1.529 (3)	H81b—C8b	0.999 (6)
C10b—C11b	1.533 (3)	H82b—C8b	1.000 (6)
C10b—H101b	1.001 (6)	H71b—C7b	1.000 (6)
C10b—H102b	1.000 (6)	H72b—C7b	1.001 (6)
C11b—C10b	1.533 (3)	H61b—C6b	0.999 (6)
C11b—C12b	1.527 (3)	H62b—C6b	1.000 (6)
C11b—H111b	1.000 (6)	H51b—C5b	0.999 (6)
C11b—H112b	1.000 (6)	H52b—C5b	1.000 (6)
C12b—C11b	1.527 (3)	H41b—C4b	1.000 (6)
C12b—C13b	1.529 (3)	H42b—C4b	1.000 (6)
C12b—H121b	0.999 (6)	H31b—C3b	1.000 (6)
C12b—H122b	1.001 (6)	H32b—C3b	0.999 (6)
C13b—C12b	1.529 (3)	H21b—C2b	1.000 (6)
C13b—C14b	1.525 (3)	H22b—C2b	1.000 (6)
C13b—H131b	0.999 (6)	H21—C2	1.000 (6)
C13b—H132b	1.001 (7)	H161c—C16c	0.999 (5)
C14b—C13b	1.525 (3)	H162c—C16c	1.001 (7)
C14b—C15b	1.524 (3)	H163c—C16c	1.000 (6)
C14b—H141b	0.999 (6)	H151c—C15c	0.999 (7)
C14b—H142b	1.001 (7)	H152c—C15c	1.000 (6)
C15b—C14b	1.524 (3)	H141c—C14c	1.001 (7)
C15b—C16b	1.524 (3)	H142c—C14c	0.999 (6)
C15b—H151b	0.999 (6)	H131c—C13c	0.999 (7)
C15b—H152b	1.000 (7)	H132c—C13c	1.000 (6)
C16b—C15b	1.524 (3)	H121c—C12c	1.001 (7)
C16b—C17b	1.522 (3)	H122c—C12c	1.000 (6)
C16b—H161b	1.000 (6)	H111c—C11c	0.999 (7)
C16b—H162b	1.001 (7)	H112c—C11c	1.000 (6)
C17b—C16b	1.522 (3)	H101c—C10c	1.000 (7)
C17b—C18b	1.523 (3)	H102c—C10c	1.000 (6)
C17b—H171b	1.000 (6)	H91c—C9c	1.000 (7)
C17b—H172b	1.001 (7)	H92c—C9c	1.001 (6)
C18b—C17b	1.523 (3)	H81c—C8c	1.000 (7)
C18b—H181b	1.002 (7)	H82c—C8c	1.000 (6)
C18b—H182b	1.001 (6)	H71c—C7c	1.000 (7)
C18b—H183b	1.000 (6)	H72c—C7c	0.999 (6)
C3—C2	1.503 (3)	H61c—C6c	0.999 (7)
C3—O1c	1.471 (3)	H62c—C6c	1.000 (6)
C3—H31	1.001 (6)	H51c—C5c	0.999 (6)
C3—H32	1.001 (7)	H52c—C5c	1.000 (6)
O1c—C3	1.471 (3)	H41c—C4c	0.999 (7)
O1c—C1c	1.329 (4)	H42c—C4c	1.001 (6)
C1c—O1c	1.329 (4)	H31c—C3c	0.999 (5)
C1c—C2c	1.509 (3)	H32c—C3c	0.999 (6)
C1c—O2c	1.204 (4)	H21c—C2c	0.999 (6)
C2c—C1c	1.509 (3)	H22c—C2c	1.001 (7)
C2c—C3c	1.527 (3)	H31—C3	1.001 (6)
C2c—H21c	0.999 (6)	H32—C3	1.001 (7)
C1a—O1a—C1	116.77 (18)	C10b—C9b—H92b	109.3 (4)
O1a—C1a—C2a	111.22 (16)	H91b—C9b—H92b	109.4 (5)
O1a—C1a—O2a	124.1 (3)	C9b—C10b—C11b	110.78 (16)
C2a—C1a—O2a	124.3 (2)	C9b—C10b—H101b	109.3 (4)
C1a—C2a—C3a	113.2 (2)	C9b—C10b—H102b	109.1 (4)
C1a—C2a—H21a	108.6 (4)	C11b—C10b—H101b	109.2 (4)
C1a—C2a—H22a	108.7 (5)	C11b—C10b—H102b	109.1 (4)
C3a—C2a—H21a	108.7 (4)	H101b—C10b—H102b	109.3 (5)
C3a—C2a—H22a	108.8 (4)	C10b—C11b—C12b	110.10 (16)
H21a—C2a—H22a	108.8 (5)	C10b—C11b—H111b	109.4 (4)
C2a—C3a—C4a	110.57 (17)	C10b—C11b—H112b	109.3 (4)
C2a—C3a—H31a	109.0 (4)	C12b—C11b—H111b	109.4 (4)
C2a—C3a—H32a	109.3 (4)	C12b—C11b—H112b	109.2 (4)
C4a—C3a—H31a	109.1 (4)	H111b—C11b—H112b	109.4 (5)
C4a—C3a—H32a	109.4 (4)	C11b—C12b—C13b	110.83 (16)
H31a—C3a—H32a	109.4 (5)	C11b—C12b—H121b	109.1 (4)
C3a—C4a—C5a	110.35 (16)	C11b—C12b—H122b	109.3 (4)
C3a—C4a—H41a	109.4 (4)	C13b—C12b—H121b	109.1 (4)
C3a—C4a—H42a	109.1 (4)	C13b—C12b—H122b	109.2 (4)
C5a—C4a—H41a	109.5 (4)	H121b—C12b—H122b	109.3 (5)
C5a—C4a—H42a	109.2 (4)	C12b—C13b—C14b	109.81 (16)
H41a—C4a—H42a	109.4 (5)	C12b—C13b—H131b	109.4 (4)
C4a—C5a—C6a	110.72 (16)	C12b—C13b—H132b	109.5 (4)
C4a—C5a—H51a	109.3 (4)	C14b—C13b—H131b	109.3 (4)
C4a—C5a—H52a	109.1 (4)	C14b—C13b—H132b	109.4 (4)
C6a—C5a—H51a	109.3 (4)	H131b—C13b—H132b	109.5 (5)
C6a—C5a—H52a	109.1 (4)	C13b—C14b—C15b	110.66 (16)
H51a—C5a—H52a	109.3 (5)	C13b—C14b—H141b	109.1 (4)
C5a—C6a—C7a	110.49 (16)	C13b—C14b—H142b	109.3 (4)
C5a—C6a—H61a	109.4 (4)	C15b—C14b—H141b	109.1 (4)
C5a—C6a—H62a	109.0 (4)	C15b—C14b—H142b	109.2 (4)
C7a—C6a—H61a	109.4 (4)	H141b—C14b—H142b	109.4 (5)
C7a—C6a—H62a	109.1 (4)	C14b—C15b—C16b	109.75 (16)
H61a—C6a—H62a	109.4 (5)	C14b—C15b—H151b	109.4 (4)
C6a—C7a—C8a	110.70 (16)	C14b—C15b—H152b	109.5 (4)
C6a—C7a—H71a	109.3 (4)	C16b—C15b—H151b	109.3 (4)
C6a—C7a—H72a	109.1 (4)	C16b—C15b—H152b	109.4 (4)
C8a—C7a—H71a	109.3 (4)	H151b—C15b—H152b	109.5 (5)
C8a—C7a—H72a	109.0 (4)	C15b—C16b—C17b	110.38 (16)
H71a—C7a—H72a	109.3 (5)	C15b—C16b—H161b	109.2 (4)
C7a—C8a—C9a	110.67 (16)	C15b—C16b—H162b	109.3 (4)
C7a—C8a—H81a	109.4 (4)	C17b—C16b—H161b	109.2 (4)
C7a—C8a—H82a	109.0 (4)	C17b—C16b—H162b	109.3 (4)
C9a—C8a—H81a	109.3 (4)	H161b—C16b—H162b	109.4 (5)
C9a—C8a—H82a	109.1 (4)	C16b—C17b—C18b	109.93 (16)
H81a—C8a—H82a	109.3 (5)	C16b—C17b—H171b	109.3 (4)
C8a—C9a—C10a	110.46 (16)	C16b—C17b—H172b	109.4 (4)
C8a—C9a—H91a	109.4 (4)	C18b—C17b—H171b	109.3 (4)
C8a—C9a—H92a	109.2 (4)	C18b—C17b—H172b	109.4 (4)
C10a—C9a—H91a	109.4 (4)	H171b—C17b—H172b	109.4 (5)
C10a—C9a—H92a	109.1 (4)	C17b—C18b—H181b	109.5 (4)
H91a—C9a—H92a	109.3 (5)	C17b—C18b—H182b	109.4 (4)
C9a—C10a—C11a	110.69 (16)	C17b—C18b—H183b	109.5 (4)
C9a—C10a—H101a	109.4 (4)	H181b—C18b—H182b	109.5 (5)
C9a—C10a—H102a	109.1 (4)	H181b—C18b—H183b	109.4 (5)
C11a—C10a—H101a	109.3 (4)	H182b—C18b—H183b	109.4 (6)
C11a—C10a—H102a	109.0 (4)	C2—C3—O1c	109.70 (17)
H101a—C10a—H102a	109.4 (5)	C2—C3—H31	109.4 (4)
C10a—C11a—C12a	110.32 (16)	C2—C3—H32	109.5 (4)
C10a—C11a—H111a	109.4 (4)	O1c—C3—H31	109.4 (4)
C10a—C11a—H112a	109.2 (4)	O1c—C3—H32	109.5 (5)
C12a—C11a—H111a	109.4 (4)	H31—C3—H32	109.3 (5)
C12a—C11a—H112a	109.1 (4)	C3—O1c—C1c	117.30 (19)
H111a—C11a—H112a	109.3 (5)	O1c—C1c—C2c	110.83 (17)
C11a—C12a—C13a	110.52 (16)	O1c—C1c—O2c	124.3 (3)
C11a—C12a—H121a	109.4 (4)	C2c—C1c—O2c	124.6 (3)
C11a—C12a—H122a	109.1 (4)	C1c—C2c—C3c	110.31 (18)
C13a—C12a—H121a	109.3 (4)	C1c—C2c—H21c	109.3 (3)
C13a—C12a—H122a	109.1 (4)	C1c—C2c—H22c	109.3 (4)
H121a—C12a—H122a	109.4 (5)	C3c—C2c—H21c	109.4 (4)
C12a—C13a—C14a	110.38 (16)	C3c—C2c—H22c	109.3 (4)
C12a—C13a—H131a	109.4 (4)	H21c—C2c—H22c	109.3 (5)
C12a—C13a—H132a	109.2 (4)	C2c—C3c—C4c	110.39 (16)
C14a—C13a—H131a	109.3 (4)	C2c—C3c—H31c	109.1 (4)
C14a—C13a—H132a	109.1 (4)	C2c—C3c—H32c	109.3 (4)
H131a—C13a—H132a	109.4 (5)	C4c—C3c—H31c	109.2 (4)
C13a—C14a—C15a	110.22 (16)	C4c—C3c—H32c	109.4 (4)
C13a—C14a—H141a	109.4 (4)	H31c—C3c—H32c	109.3 (5)
C13a—C14a—H142a	109.3 (4)	C3c—C4c—C5c	110.53 (16)
C15a—C14a—H141a	109.3 (4)	C3c—C4c—H41c	109.3 (4)
C15a—C14a—H142a	109.2 (4)	C3c—C4c—H42c	109.1 (4)
H141a—C14a—H142a	109.5 (5)	C5c—C4c—H41c	109.4 (4)
C14a—C15a—C16a	110.24 (17)	C5c—C4c—H42c	109.2 (4)
C14a—C15a—H151a	109.4 (4)	H41c—C4c—H42c	109.3 (5)
C14a—C15a—H152a	109.3 (4)	C4c—C5c—C6c	110.34 (16)
C16a—C15a—H151a	109.3 (4)	C4c—C5c—H51c	109.4 (4)
C16a—C15a—H152a	109.2 (4)	C4c—C5c—H52c	109.2 (4)
H151a—C15a—H152a	109.4 (5)	C6c—C5c—H51c	109.4 (4)
C15a—C16a—H161a	109.4 (4)	C6c—C5c—H52c	109.2 (4)
C15a—C16a—H162a	109.6 (4)	H51c—C5c—H52c	109.4 (5)
C15a—C16a—H163a	109.5 (4)	C5c—C6c—C7c	110.60 (16)
H161a—C16a—H162a	109.6 (5)	C5c—C6c—H61c	109.4 (4)
H161a—C16a—H163a	109.3 (6)	C5c—C6c—H62c	109.0 (4)
H162a—C16a—H163a	109.5 (5)	C7c—C6c—H61c	109.4 (4)
O1a—C1—C2	110.24 (19)	C7c—C6c—H62c	109.1 (4)
O1a—C1—H11	109.3 (4)	H61c—C6c—H62c	109.3 (5)
O1a—C1—H12	109.3 (4)	C6c—C7c—C8c	110.59 (16)
C2—C1—H11	109.4 (4)	C6c—C7c—H71c	109.2 (4)
C2—C1—H12	109.3 (4)	C6c—C7c—H72c	109.1 (4)
H11—C1—H12	109.3 (5)	C8c—C7c—H71c	109.3 (4)
C1—C2—O1b	109.73 (17)	C8c—C7c—H72c	109.1 (4)
C1—C2—C3	110.99 (19)	H71c—C7c—H72c	109.4 (5)
C1—C2—H21	108.7 (4)	C7c—C8c—C9c	110.60 (16)
O1b—C2—C3	109.8 (2)	C7c—C8c—H81c	109.4 (4)
O1b—C2—H21	108.8 (4)	C7c—C8c—H82c	109.0 (4)
C3—C2—H21	108.8 (3)	C9c—C8c—H81c	109.3 (4)
C2—O1b—C1b	116.89 (17)	C9c—C8c—H82c	109.1 (4)
O1b—C1b—C2b	111.17 (16)	H81c—C8c—H82c	109.3 (5)
O1b—C1b—O2b	124.2 (3)	C8c—C9c—C10c	110.61 (16)
C2b—C1b—O2b	124.4 (3)	C8c—C9c—H91c	109.3 (4)
C1b—C2b—C3b	114.54 (18)	C8c—C9c—H92c	109.2 (4)
C1b—C2b—H21b	108.4 (4)	C10c—C9c—H91c	109.3 (4)
C1b—C2b—H22b	108.3 (4)	C10c—C9c—H92c	109.1 (4)
C3b—C2b—H21b	108.5 (4)	H91c—C9c—H92c	109.3 (5)
C3b—C2b—H22b	108.4 (4)	C9c—C10c—C11c	110.54 (16)
H21b—C2b—H22b	108.5 (5)	C9c—C10c—H101c	109.4 (4)
C2b—C3b—C4b	114.42 (18)	C9c—C10c—H102c	109.1 (4)
C2b—C3b—H31b	108.4 (4)	C11c—C10c—H101c	109.3 (4)
C2b—C3b—H32b	108.4 (4)	C11c—C10c—H102c	109.1 (4)
C4b—C3b—H31b	108.5 (4)	H101c—C10c—H102c	109.4 (5)
C4b—C3b—H32b	108.3 (4)	C10c—C11c—C12c	110.53 (16)
H31b—C3b—H32b	108.6 (5)	C10c—C11c—H111c	109.3 (4)
C3b—C4b—C5b	110.46 (16)	C10c—C11c—H112c	109.2 (4)
C3b—C4b—H41b	109.3 (4)	C12c—C11c—H111c	109.3 (4)
C3b—C4b—H42b	109.1 (4)	C12c—C11c—H112c	109.1 (4)
C5b—C4b—H41b	109.4 (4)	H111c—C11c—H112c	109.3 (5)
C5b—C4b—H42b	109.2 (4)	C11c—C12c—C13c	110.37 (16)
H41b—C4b—H42b	109.4 (5)	C11c—C12c—H121c	109.4 (4)
C4b—C5b—C6b	110.35 (16)	C11c—C12c—H122c	109.2 (4)
C4b—C5b—H51b	109.2 (4)	C13c—C12c—H121c	109.2 (4)
C4b—C5b—H52b	109.3 (4)	C13c—C12c—H122c	109.2 (4)
C6b—C5b—H51b	109.2 (4)	H121c—C12c—H122c	109.4 (5)
C6b—C5b—H52b	109.4 (4)	C12c—C13c—C14c	110.49 (16)
H51b—C5b—H52b	109.4 (5)	C12c—C13c—H131c	109.4 (4)
C5b—C6b—C7b	110.63 (16)	C12c—C13c—H132c	109.2 (4)
C5b—C6b—H61b	109.0 (4)	C14c—C13c—H131c	109.3 (4)
C5b—C6b—H62b	109.3 (4)	C14c—C13c—H132c	109.1 (4)
C7b—C6b—H61b	109.1 (4)	H131c—C13c—H132c	109.3 (5)
C7b—C6b—H62b	109.4 (4)	C13c—C14c—C15c	110.09 (16)
H61b—C6b—H62b	109.3 (5)	C13c—C14c—H141c	109.4 (4)
C6b—C7b—C8b	110.44 (16)	C13c—C14c—H142c	109.3 (4)
C6b—C7b—H71b	109.2 (4)	C15c—C14c—H141c	109.3 (4)
C6b—C7b—H72b	109.3 (4)	C15c—C14c—H142c	109.2 (4)
C8b—C7b—H71b	109.1 (4)	H141c—C14c—H142c	109.5 (5)
C8b—C7b—H72b	109.3 (4)	C14c—C15c—C16c	110.35 (17)
H71b—C7b—H72b	109.4 (5)	C14c—C15c—H151c	109.4 (4)
C7b—C8b—C9b	110.66 (16)	C14c—C15c—H152c	109.2 (4)
C7b—C8b—H81b	109.1 (4)	C16c—C15c—H151c	109.3 (4)
C7b—C8b—H82b	109.3 (4)	C16c—C15c—H152c	109.2 (4)
C9b—C8b—H81b	109.1 (4)	H151c—C15c—H152c	109.4 (5)
C9b—C8b—H82b	109.3 (4)	C15c—C16c—H161c	109.5 (4)
H81b—C8b—H82b	109.3 (5)	C15c—C16c—H162c	109.7 (4)
C8b—C9b—C10b	110.36 (16)	C15c—C16c—H163c	109.6 (3)
C8b—C9b—H91b	109.2 (4)	H161c—C16c—H162c	109.4 (4)
C8b—C9b—H92b	109.3 (4)	H161c—C16c—H163c	109.2 (5)
C10b—C9b—H91b	109.2 (4)	H162c—C16c—H163c	109.5 (5)

(SSE-B2-1_3-SC1638-CR) 1,2-distearoyl-3-elaidoylglycerol

Crystal data

C57H108O6	V = 2838.25 (19) Å^3
Mr = 889.47	Z = 2
Triclinic, P1	Dx = 1.04 Mg m^−3
a = 5.43690 (11) Å	Melting point: 336 K
b = 11.8693 (4) Å	Synchrotron radiation, λ = 0.79948 Å
c = 44.737 (2) Å	T = 250 K
α = 92.090 (3)°	Particle morphology: powder
β = 88.668 (4)°	white
γ = 100.286 (2)°	cylinder, 10 × 1.5 mm

Data collection

Radiation source: synchrotron, BM01b ESRF	Scan method: continuous
Specimen mounting: capillary	2θmin = 0.136°, 2θmax = 20.481°, 2θstep = 0.005°
Data collection mode: transmission

Refinement

Least-squares matrix: full	Profile function: CW Profile function number 4 with 27 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) = 529.718 #2(GV) = -51.004 #3(GW) = 0.672 #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) = 0.0022 #11(H/L) = 0.0046 #12(eta) = 0.3812 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rp = 0.072	556 parameters
Rwp = 0.096	552 restraints
Rexp = 0.048	H-atom parameters constrained
R(F^2) = 0.11632	(Δ/σ)max = 0.11
χ^2 = 4.326	Background function: GSAS Background function number 1 with 22 terms. Shifted Chebyshev function of 1st kind 1: 605.265 2: -528.929 3: 445.574 4: -448.547 5: 366.591 6: -213.752 7: 235.869 8: -203.992 9: 150.664 10: -130.909 11: 111.419 12: -121.810 13: 67.8145 14: -62.0478 15: 57.6347 16: -40.2184 17: 27.3291 18: -6.26031 19: 13.6745 20: -3.15291 21: -2.86283 22: -0.784539
4070 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
O1a	0.6864 (7)	0.3661 (3)	0.54512 (7)	0.0253*
C1a	0.6105 (6)	0.4568 (2)	0.55809 (6)	0.0253*
C2a	0.4724 (6)	0.4268 (3)	0.58688 (6)	0.0253*
O2a	0.6474 (18)	0.5507 (3)	0.54804 (13)	0.0253*
C3a	0.5540 (6)	0.5206 (3)	0.61044 (7)	0.0253*
C4a	0.3515 (6)	0.5179 (3)	0.63451 (7)	0.0253*
C5a	0.4286 (6)	0.6110 (3)	0.65845 (7)	0.0253*
C6a	0.2230 (6)	0.6059 (3)	0.68228 (7)	0.0253*
C7a	0.2951 (6)	0.6983 (3)	0.70656 (7)	0.0253*
C8a	0.0873 (5)	0.6920 (3)	0.73015 (6)	0.0253*
C9a	0.1565 (5)	0.7841 (3)	0.75462 (6)	0.0253*
C10a	−0.0514 (5)	0.7766 (3)	0.77822 (6)	0.0253*
C11a	0.0172 (5)	0.8685 (3)	0.80274 (6)	0.0253*
C12a	−0.1904 (5)	0.8612 (3)	0.82646 (6)	0.0253*
C13a	−0.1207 (5)	0.9535 (3)	0.85095 (6)	0.0253*
C14a	−0.3246 (6)	0.9471 (3)	0.87513 (7)	0.0253*
C15a	−0.2498 (6)	1.0403 (3)	0.89925 (7)	0.0253*
C16a	−0.4509 (6)	1.0363 (3)	0.92366 (7)	0.0253*
C17a	−0.3712 (6)	1.1301 (3)	0.94742 (7)	0.0253*
C18a	−0.5710 (6)	1.1271 (4)	0.97191 (8)	0.0253*
C1	0.8261 (7)	0.3844 (3)	0.51665 (6)	0.0253*
C2	0.7102 (6)	0.3011 (3)	0.49268 (6)	0.0253*
O1b	0.8990 (6)	0.2872 (7)	0.46933 (6)	0.0253*
C1b	0.8187 (4)	0.2623 (4)	0.44155 (6)	0.0253*
C2b	1.0308 (5)	0.2501 (3)	0.42027 (7)	0.0253*
O2b	0.6036 (6)	0.2498 (10)	0.43439 (13)	0.0253*
C3b	0.9360 (6)	0.1605 (3)	0.39614 (7)	0.0253*
C4b	1.1269 (6)	0.1599 (3)	0.37080 (7)	0.0253*
C5b	1.0215 (6)	0.0689 (3)	0.34744 (7)	0.0253*
C6b	1.2062 (6)	0.0653 (3)	0.32160 (7)	0.0253*
C7b	1.0975 (6)	−0.0261 (3)	0.29854 (7)	0.0253*
C8b	1.2834 (5)	−0.0289 (3)	0.27281 (6)	0.0253*
C9b	1.1807 (5)	−0.1197 (3)	0.24928 (6)	0.0253*
C10b	1.3728 (5)	−0.1192 (3)	0.22403 (6)	0.0253*
C11b	1.2792 (5)	−0.2088 (3)	0.19981 (6)	0.0253*
C12b	1.4775 (5)	−0.2047 (3)	0.17514 (6)	0.0253*
C13b	1.3913 (5)	−0.2933 (3)	0.15036 (6)	0.0253*
C14b	1.5921 (6)	−0.2876 (3)	0.12587 (7)	0.0253*
C15b	1.5089 (6)	−0.3758 (3)	0.10091 (7)	0.0253*
C16b	1.7098 (6)	−0.3701 (3)	0.07646 (7)	0.0253*
C17b	1.6251 (6)	−0.4586 (3)	0.05161 (7)	0.0253*
C18b	1.8253 (6)	−0.4533 (4)	0.02713 (8)	0.0253*
C3	0.5863 (6)	0.1911 (3)	0.50625 (9)	0.0253*
O1c	0.7711 (6)	0.1372 (3)	0.52128 (8)	0.0253*
C1c	0.6731 (4)	0.0659 (3)	0.54239 (6)	0.0253*
C2c	0.8609 (6)	0.0569 (3)	0.56570 (7)	0.0253*
O2c	0.4614 (7)	0.0155 (6)	0.54282 (16)	0.0253*
C3c	0.9041 (7)	0.1652 (3)	0.58544 (7)	0.0253*
C4c	0.7479 (6)	0.1457 (3)	0.61398 (7)	0.0253*
C5c	0.7914 (6)	0.2535 (3)	0.63391 (7)	0.0253*
C6c	0.6355 (6)	0.2335 (3)	0.66245 (7)	0.0253*
C7c	0.6770 (6)	0.3408 (3)	0.68262 (7)	0.0253*
C8c	0.5201 (7)	0.3197 (3)	0.71112 (7)	0.0253*
C9c	0.5582 (7)	0.4247 (3)	0.73143 (7)	0.0253*
C10c	0.4414 (7)	0.4224 (3)	0.75772 (7)	0.0253*
C11c	0.4774 (7)	0.5268 (3)	0.77825 (7)	0.0253*
C12c	0.3265 (6)	0.5026 (3)	0.80715 (7)	0.0253*
C13c	0.3626 (6)	0.6084 (3)	0.82796 (7)	0.0253*
C14c	0.2123 (6)	0.5841 (3)	0.85689 (7)	0.0253*
C15c	0.2488 (6)	0.6904 (3)	0.87761 (7)	0.0253*
C16c	0.0998 (6)	0.6679 (3)	0.90673 (7)	0.0253*
C17c	0.1387 (6)	0.7752 (3)	0.92703 (7)	0.0253*
C18c	−0.0093 (7)	0.7537 (4)	0.95617 (8)	0.0253*
H181a	−0.7317 (17)	1.1390 (12)	0.9632 (3)	0.0507*
H182a	−0.597 (3)	1.0513 (8)	0.9817 (3)	0.0507*
H183a	−0.5151 (11)	1.1894 (6)	0.98725 (18)	0.0507*
H171a	−0.342 (3)	1.2066 (8)	0.9381 (3)	0.0507*
H172a	−0.2122 (17)	1.1179 (12)	0.9565 (3)	0.0507*
H161a	−0.476 (3)	0.9601 (8)	0.9333 (3)	0.0507*
H162a	−0.6114 (17)	1.0476 (12)	0.9147 (3)	0.0507*
H151a	−0.222 (3)	1.1170 (8)	0.8900 (3)	0.0507*
H152a	−0.0910 (17)	1.0287 (12)	0.9085 (3)	0.0507*
H141a	−0.349 (3)	0.8703 (8)	0.8844 (3)	0.0507*
H142a	−0.4848 (17)	0.9578 (12)	0.8660 (3)	0.0507*
H131a	−0.095 (3)	1.0305 (8)	0.8419 (3)	0.0507*
H132a	0.0391 (17)	0.9432 (12)	0.8602 (3)	0.0507*
H121a	−0.218 (3)	0.7838 (8)	0.8354 (3)	0.0507*
H122a	−0.3485 (17)	0.8724 (12)	0.8168 (3)	0.0507*
H111a	0.043 (3)	0.9456 (8)	0.7937 (3)	0.0507*
H112a	0.1763 (17)	0.8580 (12)	0.8122 (3)	0.0507*
H101a	−0.080 (3)	0.6993 (8)	0.7871 (3)	0.0507*
H102a	−0.2085 (17)	0.7886 (12)	0.7685 (3)	0.0507*
H91a	0.182 (3)	0.8612 (8)	0.7456 (3)	0.0507*
H92a	0.3152 (17)	0.7736 (12)	0.7642 (3)	0.0507*
H81a	0.058 (3)	0.6147 (8)	0.7391 (3)	0.0507*
H82a	−0.0695 (17)	0.7040 (12)	0.7204 (3)	0.0507*
H71a	0.322 (3)	0.7752 (8)	0.6974 (3)	0.0507*
H72a	0.4536 (17)	0.6870 (12)	0.7161 (3)	0.0507*
H61a	0.193 (3)	0.5290 (8)	0.6914 (3)	0.0507*
H62a	0.0654 (17)	0.6181 (12)	0.6727 (3)	0.0507*
H51a	0.456 (3)	0.6875 (8)	0.6491 (3)	0.0507*
H52a	0.5877 (17)	0.5992 (12)	0.6677 (3)	0.0507*
H41a	0.322 (3)	0.4413 (8)	0.6438 (3)	0.0507*
H42a	0.1935 (17)	0.5304 (12)	0.6252 (3)	0.0507*
H31a	0.7124 (17)	0.5075 (12)	0.6196 (3)	0.0507*
H32a	0.584 (3)	0.5967 (8)	0.6009 (3)	0.0507*
H21a	0.2886 (15)	0.4186 (13)	0.5838 (3)	0.0507*
H22a	0.512 (3)	0.3530 (7)	0.5938 (3)	0.0507*
H11	0.825 (3)	0.4642 (7)	0.5103 (3)	0.0507*
H12	1.0024 (16)	0.3740 (12)	0.5196 (3)	0.0507*
H181b	1.858 (3)	−0.3753 (8)	0.0185 (3)	0.0507*
H182b	1.9832 (17)	−0.4697 (11)	0.0356 (3)	0.0507*
H183b	1.7665 (11)	−0.5118 (6)	0.01099 (18)	0.0507*
H171b	1.4674 (17)	−0.4428 (11)	0.0429 (3)	0.0507*
H172b	1.593 (3)	−0.5369 (8)	0.0600 (3)	0.0507*
H161b	1.8682 (17)	−0.3855 (11)	0.0851 (3)	0.0507*
H162b	1.742 (3)	−0.2919 (8)	0.0680 (3)	0.0507*
H151b	1.3519 (17)	−0.3596 (11)	0.0922 (3)	0.0507*
H152b	1.476 (3)	−0.4542 (8)	0.1092 (3)	0.0507*
H141b	1.7503 (17)	−0.3030 (11)	0.1345 (3)	0.0507*
H142b	1.624 (3)	−0.2094 (8)	0.1174 (3)	0.0507*
H131b	1.2335 (17)	−0.2774 (11)	0.1418 (3)	0.0507*
H132b	1.358 (3)	−0.3714 (8)	0.1588 (3)	0.0507*
H121b	1.6357 (17)	−0.2203 (11)	0.1838 (3)	0.0507*
H122b	1.510 (3)	−0.1265 (8)	0.1667 (3)	0.0507*
H111b	1.246 (3)	−0.2865 (8)	0.2085 (3)	0.0507*
H112b	1.1209 (17)	−0.1924 (11)	0.1914 (3)	0.0507*
H101b	1.407 (3)	−0.0418 (8)	0.2152 (3)	0.0507*
H102b	1.5314 (17)	−0.1360 (11)	0.2322 (3)	0.0507*
H91b	1.0219 (17)	−0.1022 (11)	0.2413 (3)	0.0507*
H92b	1.147 (3)	−0.1967 (8)	0.2584 (3)	0.0507*
H81b	1.4423 (17)	−0.0465 (11)	0.2807 (3)	0.0507*
H82b	1.318 (3)	0.0477 (8)	0.2635 (3)	0.0507*
H71b	0.9382 (17)	−0.0082 (11)	0.2909 (3)	0.0507*
H72b	1.064 (3)	−0.1025 (8)	0.3080 (3)	0.0507*
H61b	1.3647 (17)	0.0466 (11)	0.3293 (3)	0.0507*
H62b	1.242 (3)	0.1415 (8)	0.3121 (3)	0.0507*
H51b	0.8621 (17)	0.0868 (11)	0.3398 (3)	0.0507*
H52b	0.987 (3)	−0.0076 (8)	0.3569 (3)	0.0507*
H41b	1.161 (3)	0.2366 (8)	0.3615 (3)	0.0507*
H42b	1.2855 (17)	0.1416 (11)	0.3788 (3)	0.0507*
H31b	0.901 (3)	0.0832 (8)	0.4051 (3)	0.0507*
H32b	0.7772 (17)	0.1776 (11)	0.3880 (3)	0.0507*
H21b	1.1702 (19)	0.2257 (11)	0.4313 (3)	0.0507*
H22b	1.093 (3)	0.3252 (8)	0.4108 (3)	0.0507*
H21	0.5769 (19)	0.3353 (10)	0.4832 (3)	0.0507*
H181c	−0.1914 (16)	0.7325 (14)	0.9518 (3)	0.0507*
H182c	0.046 (3)	0.6902 (8)	0.9668 (3)	0.0507*
H183c	0.0195 (10)	0.8252 (8)	0.9692 (2)	0.0507*
H171c	0.082 (3)	0.8391 (8)	0.9167 (3)	0.0507*
H172c	0.3202 (16)	0.7975 (14)	0.9317 (3)	0.0507*
H161c	0.157 (3)	0.6044 (8)	0.9172 (3)	0.0507*
H162c	−0.0822 (16)	0.6454 (14)	0.9023 (3)	0.0507*
H151c	0.195 (3)	0.7549 (8)	0.8674 (3)	0.0507*
H152c	0.4303 (16)	0.7121 (14)	0.8824 (3)	0.0507*
H141c	0.270 (3)	0.5201 (8)	0.8671 (3)	0.0507*
H142c	0.0310 (16)	0.5611 (14)	0.8521 (3)	0.0507*
H131c	0.308 (3)	0.6730 (8)	0.8178 (3)	0.0507*
H132c	0.5438 (16)	0.6304 (14)	0.8328 (3)	0.0507*
H121c	0.383 (3)	0.4383 (8)	0.8173 (3)	0.0507*
H122c	0.1449 (16)	0.4800 (14)	0.8023 (3)	0.0507*
H111c	0.423 (3)	0.5915 (8)	0.7681 (3)	0.0507*
H112c	0.6587 (16)	0.5484 (14)	0.7831 (3)	0.0507*
H101c	0.2916 (13)	0.3614 (8)	0.7610 (3)	0.0507*
H91c	0.7082 (13)	0.4853 (9)	0.7280 (3)	0.0507*
H81c	0.570 (3)	0.2547 (8)	0.7217 (3)	0.0507*
H82c	0.3395 (16)	0.2992 (14)	0.7058 (3)	0.0507*
H71c	0.628 (3)	0.4055 (8)	0.6718 (3)	0.0507*
H72c	0.8576 (16)	0.3607 (14)	0.6878 (3)	0.0507*
H61c	0.684 (3)	0.1686 (8)	0.6731 (3)	0.0507*
H62c	0.4551 (16)	0.2135 (14)	0.6572 (3)	0.0507*
H51c	0.742 (3)	0.3180 (8)	0.6231 (3)	0.0507*
H52c	0.9721 (16)	0.2735 (14)	0.6390 (3)	0.0507*
H41c	0.795 (3)	0.0807 (8)	0.6248 (3)	0.0507*
H42c	0.5673 (16)	0.1266 (14)	0.6088 (3)	0.0507*
H31c	1.0848 (16)	0.1851 (14)	0.5906 (3)	0.0507*
H32c	0.855 (3)	0.2295 (8)	0.5746 (3)	0.0507*
H21c	0.796 (3)	−0.0103 (9)	0.5783 (3)	0.0507*
H22c	1.0221 (16)	0.0465 (12)	0.5557 (3)	0.0507*
H31	0.504 (2)	0.1374 (11)	0.4902 (2)	0.0507*
H32	0.4566 (18)	0.2075 (12)	0.5212 (3)	0.0507*

Geometric parameters (Å, º)

O1a—C1a	1.330 (4)	C3c—C2c	1.518 (4)
O1a—C1	1.471 (4)	C3c—C4c	1.518 (4)
C1a—O1a	1.330 (4)	C3c—H31c	0.998 (9)
C1a—C2a	1.497 (4)	C3c—H32c	0.999 (12)
C1a—O2a	1.199 (5)	C4c—C3c	1.518 (4)
C2a—C1a	1.497 (4)	C4c—C5c	1.519 (4)
C2a—C3a	1.519 (4)	C4c—H41c	0.998 (12)
C2a—H21a	0.999 (9)	C4c—H42c	0.999 (9)
C2a—H22a	1.000 (12)	C5c—C4c	1.519 (4)
O2a—C1a	1.199 (5)	C5c—C6c	1.518 (4)
C3a—C2a	1.519 (4)	C5c—H51c	1.000 (12)
C3a—C4a	1.519 (4)	C5c—H52c	0.998 (9)
C3a—H31a	1.001 (11)	C6c—C5c	1.518 (4)
C3a—H32a	0.999 (11)	C6c—C7c	1.520 (4)
C4a—C3a	1.519 (4)	C6c—H61c	0.999 (12)
C4a—C5a	1.521 (4)	C6c—H62c	0.998 (9)
C4a—H41a	0.999 (11)	C7c—C6c	1.520 (4)
C4a—H42a	1.001 (11)	C7c—C8c	1.521 (4)
C5a—C4a	1.521 (4)	C7c—H71c	0.999 (12)
C5a—C6a	1.522 (4)	C7c—H72c	0.999 (9)
C5a—H51a	1.000 (11)	C8c—C7c	1.521 (4)
C5a—H52a	1.002 (11)	C8c—C9c	1.502 (4)
C6a—C5a	1.522 (4)	C8c—H81c	0.999 (12)
C6a—C7a	1.521 (4)	C8c—H82c	1.000 (10)
C6a—H61a	0.999 (10)	C9c—C8c	1.502 (4)
C6a—H62a	1.001 (11)	C9c—C10c	1.322 (4)
C7a—C6a	1.521 (4)	C9c—H91c	1.000 (9)
C7a—C8a	1.522 (4)	C10c—C9c	1.322 (4)
C7a—H71a	1.000 (11)	C10c—C11c	1.503 (4)
C7a—H72a	1.001 (11)	C10c—H101c	1.000 (9)
C8a—C7a	1.522 (4)	C11c—C10c	1.503 (4)
C8a—C9a	1.523 (4)	C11c—C12c	1.523 (4)
C8a—H81a	0.999 (10)	C11c—H111c	0.999 (12)
C8a—H82a	1.001 (11)	C11c—H112c	1.000 (9)
C9a—C8a	1.523 (4)	C12c—C11c	1.523 (4)
C9a—C10a	1.522 (4)	C12c—C13c	1.523 (4)
C9a—H91a	1.000 (10)	C12c—H121c	0.999 (12)
C9a—H92a	1.001 (11)	C12c—H122c	1.002 (9)
C10a—C9a	1.522 (4)	C13c—C12c	1.523 (4)
C10a—C11a	1.523 (4)	C13c—C14c	1.523 (4)
C10a—H101a	0.999 (10)	C13c—H131c	0.998 (12)
C10a—H102a	1.001 (11)	C13c—H132c	1.000 (9)
C11a—C10a	1.523 (4)	C14c—C13c	1.523 (4)
C11a—C12a	1.524 (4)	C14c—C15c	1.524 (4)
C11a—H111a	1.000 (10)	C14c—H141c	0.999 (12)
C11a—H112a	1.000 (11)	C14c—H142c	1.001 (9)
C12a—C11a	1.524 (4)	C15c—C14c	1.524 (4)
C12a—C13a	1.526 (4)	C15c—C16c	1.524 (4)
C12a—H121a	1.000 (10)	C15c—H151c	0.998 (12)
C12a—H122a	1.003 (11)	C15c—H152c	1.001 (9)
C13a—C12a	1.526 (4)	C16c—C15c	1.524 (4)
C13a—C14a	1.525 (4)	C16c—C17c	1.523 (4)
C13a—H131a	1.000 (10)	C16c—H161c	1.000 (12)
C13a—H132a	1.000 (11)	C16c—H162c	1.001 (9)
C14a—C13a	1.525 (4)	C17c—C16c	1.523 (4)
C14a—C15a	1.525 (4)	C17c—C18c	1.521 (4)
C14a—H141a	1.000 (11)	C17c—H171c	0.999 (12)
C14a—H142a	1.001 (11)	C17c—H172c	1.000 (9)
C15a—C14a	1.525 (4)	C18c—C17c	1.521 (4)
C15a—C16a	1.523 (4)	C18c—H181c	0.999 (9)
C15a—H151a	0.999 (10)	C18c—H182c	0.999 (13)
C15a—H152a	1.000 (11)	C18c—H183c	1.002 (10)
C16a—C15a	1.523 (4)	H181a—C18a	1.000 (11)
C16a—C17a	1.523 (4)	H182a—C18a	1.000 (11)
C16a—H161a	1.000 (11)	H183a—C18a	1.001 (8)
C16a—H162a	1.000 (11)	H171a—C17a	0.999 (11)
C17a—C16a	1.523 (4)	H172a—C17a	1.000 (11)
C17a—C18a	1.522 (5)	H161a—C16a	1.000 (11)
C17a—H171a	0.999 (11)	H162a—C16a	1.000 (11)
C17a—H172a	1.000 (11)	H151a—C15a	0.999 (10)
C18a—C17a	1.522 (5)	H152a—C15a	1.000 (11)
C18a—H181a	1.000 (11)	H141a—C14a	1.000 (11)
C18a—H182a	1.000 (11)	H142a—C14a	1.001 (11)
C18a—H183a	1.001 (8)	H131a—C13a	1.000 (10)
C1—O1a	1.471 (4)	H132a—C13a	1.000 (11)
C1—C2	1.502 (4)	H121a—C12a	1.000 (10)
C1—H11	1.000 (11)	H122a—C12a	1.003 (11)
C1—H12	1.000 (10)	H111a—C11a	1.000 (10)
C2—C1	1.502 (4)	H112a—C11a	1.000 (11)
C2—O1b	1.473 (5)	H101a—C10a	0.999 (10)
C2—C3	1.501 (4)	H102a—C10a	1.001 (11)
C2—H21	1.001 (12)	H91a—C9a	1.000 (10)
O1b—C2	1.473 (5)	H92a—C9a	1.001 (11)
O1b—C1b	1.333 (4)	H81a—C8a	0.999 (10)
C1b—O1b	1.333 (4)	H82a—C8a	1.001 (11)
C1b—C2b	1.502 (4)	H71a—C7a	1.000 (11)
C1b—O2b	1.201 (4)	H72a—C7a	1.001 (11)
C2b—C1b	1.502 (4)	H61a—C6a	0.999 (10)
C2b—C3b	1.520 (4)	H62a—C6a	1.001 (11)
C2b—H21b	1.003 (12)	H51a—C5a	1.000 (11)
C2b—H22b	1.002 (11)	H52a—C5a	1.002 (11)
O2b—C1b	1.201 (4)	H41a—C4a	0.999 (11)
C3b—C2b	1.520 (4)	H42a—C4a	1.001 (11)
C3b—C4b	1.520 (4)	H31a—C3a	1.001 (11)
C3b—H31b	1.000 (10)	H32a—C3a	0.999 (11)
C3b—H32b	1.001 (11)	H21a—C2a	0.999 (9)
C4b—C3b	1.520 (4)	H22a—C2a	1.000 (12)
C4b—C5b	1.520 (4)	H11—C1	1.000 (11)
C4b—H41b	1.000 (11)	H12—C1	1.000 (10)
C4b—H42b	1.002 (11)	H181b—C18b	1.000 (11)
C5b—C4b	1.520 (4)	H182b—C18b	1.000 (12)
C5b—C6b	1.518 (4)	H183b—C18b	1.001 (8)
C5b—H51b	1.000 (11)	H171b—C17b	1.000 (11)
C5b—H52b	1.000 (11)	H172b—C17b	0.999 (10)
C6b—C5b	1.518 (4)	H161b—C16b	1.000 (11)
C6b—C7b	1.519 (4)	H162b—C16b	1.000 (10)
C6b—H61b	0.999 (11)	H151b—C15b	0.999 (11)
C6b—H62b	0.999 (11)	H152b—C15b	0.999 (10)
C7b—C6b	1.519 (4)	H141b—C14b	1.000 (11)
C7b—C8b	1.518 (4)	H142b—C14b	0.999 (10)
C7b—H71b	0.999 (11)	H131b—C13b	0.999 (11)
C7b—H72b	1.000 (11)	H132b—C13b	0.999 (10)
C8b—C7b	1.518 (4)	H121b—C12b	1.001 (11)
C8b—C9b	1.520 (4)	H122b—C12b	0.999 (10)
C8b—H81b	0.998 (11)	H111b—C11b	1.000 (10)
C8b—H82b	0.999 (10)	H112b—C11b	1.000 (11)
C9b—C8b	1.520 (4)	H101b—C10b	0.999 (10)
C9b—C10b	1.520 (4)	H102b—C10b	1.000 (11)
C9b—H91b	1.000 (11)	H91b—C9b	1.000 (11)
C9b—H92b	1.000 (10)	H92b—C9b	1.000 (10)
C10b—C9b	1.520 (4)	H81b—C8b	0.998 (11)
C10b—C11b	1.520 (4)	H82b—C8b	0.999 (10)
C10b—H101b	0.999 (10)	H71b—C7b	0.999 (11)
C10b—H102b	1.000 (11)	H72b—C7b	1.000 (11)
C11b—C10b	1.520 (4)	H61b—C6b	0.999 (11)
C11b—C12b	1.521 (4)	H62b—C6b	0.999 (11)
C11b—H111b	1.000 (10)	H51b—C5b	1.000 (11)
C11b—H112b	1.000 (11)	H52b—C5b	1.000 (11)
C12b—C11b	1.521 (4)	H41b—C4b	1.000 (11)
C12b—C13b	1.522 (4)	H42b—C4b	1.002 (11)
C12b—H121b	1.001 (11)	H31b—C3b	1.000 (10)
C12b—H122b	0.999 (10)	H32b—C3b	1.001 (11)
C13b—C12b	1.522 (4)	H21b—C2b	1.003 (12)
C13b—C14b	1.523 (4)	H22b—C2b	1.002 (11)
C13b—H131b	0.999 (11)	H21—C2	1.001 (12)
C13b—H132b	0.999 (10)	H181c—C18c	0.999 (9)
C14b—C13b	1.523 (4)	H182c—C18c	0.999 (13)
C14b—C15b	1.522 (4)	H183c—C18c	1.002 (10)
C14b—H141b	1.000 (11)	H171c—C17c	0.999 (12)
C14b—H142b	0.999 (10)	H172c—C17c	1.000 (9)
C15b—C14b	1.522 (4)	H161c—C16c	1.000 (12)
C15b—C16b	1.522 (4)	H162c—C16c	1.001 (9)
C15b—H151b	0.999 (11)	H151c—C15c	0.998 (12)
C15b—H152b	0.999 (10)	H152c—C15c	1.001 (9)
C16b—C15b	1.522 (4)	H141c—C14c	0.999 (12)
C16b—C17b	1.522 (4)	H142c—C14c	1.001 (9)
C16b—H161b	1.000 (11)	H131c—C13c	0.998 (12)
C16b—H162b	1.000 (10)	H132c—C13c	1.000 (9)
C17b—C16b	1.522 (4)	H121c—C12c	0.999 (12)
C17b—C18b	1.521 (5)	H122c—C12c	1.002 (9)
C17b—H171b	1.000 (11)	H111c—C11c	0.999 (12)
C17b—H172b	0.999 (10)	H112c—C11c	1.000 (9)
C18b—C17b	1.521 (5)	H101c—C10c	1.000 (9)
C18b—H181b	1.000 (11)	H91c—C9c	1.000 (9)
C18b—H182b	1.000 (12)	H81c—C8c	0.999 (12)
C18b—H183b	1.001 (8)	H82c—C8c	1.000 (10)
C3—C2	1.501 (4)	H71c—C7c	0.999 (12)
C3—O1c	1.470 (5)	H72c—C7c	0.999 (9)
C3—H31	1.001 (11)	H61c—C6c	0.999 (12)
C3—H32	1.000 (11)	H62c—C6c	0.998 (9)
O1c—C3	1.470 (5)	H51c—C5c	1.000 (12)
O1c—C1c	1.329 (5)	H52c—C5c	0.998 (9)
C1c—O1c	1.329 (5)	H41c—C4c	0.998 (12)
C1c—C2c	1.496 (4)	H42c—C4c	0.999 (9)
C1c—O2c	1.199 (5)	H31c—C3c	0.998 (9)
C2c—C1c	1.496 (4)	H32c—C3c	0.999 (12)
C2c—C3c	1.518 (4)	H21c—C2c	0.999 (11)
C2c—H21c	0.999 (11)	H22c—C2c	0.999 (11)
C2c—H22c	0.999 (11)	H31—C3	1.001 (11)
O2c—C1c	1.199 (5)	H32—C3	1.000 (11)
C1a—O1a—C1	116.7 (3)	C8b—C9b—H91b	109.6 (8)
O1a—C1a—C2a	111.4 (3)	C8b—C9b—H92b	109.7 (8)
O1a—C1a—O2a	124.4 (4)	C10b—C9b—H91b	109.7 (8)
C2a—C1a—O2a	124.2 (4)	C10b—C9b—H92b	109.7 (9)
C1a—C2a—C3a	109.6 (2)	H91b—C9b—H92b	109.3 (11)
C1a—C2a—H21a	109.7 (9)	C9b—C10b—C11b	111.0 (2)
C1a—C2a—H22a	109.2 (9)	C9b—C10b—H101b	109.2 (9)
C3a—C2a—H21a	109.6 (9)	C9b—C10b—H102b	109.2 (8)
C3a—C2a—H22a	109.1 (8)	C11b—C10b—H101b	109.3 (8)
H21a—C2a—H22a	109.6 (12)	C11b—C10b—H102b	109.2 (8)
C2a—C3a—C4a	109.6 (3)	H101b—C10b—H102b	108.9 (12)
C2a—C3a—H31a	109.1 (8)	C10b—C11b—C12b	109.0 (2)
C2a—C3a—H32a	109.4 (7)	C10b—C11b—H111b	109.7 (8)
C4a—C3a—H31a	109.5 (8)	C10b—C11b—H112b	109.7 (8)
C4a—C3a—H32a	109.7 (9)	C12b—C11b—H111b	109.7 (9)
H31a—C3a—H32a	109.5 (12)	C12b—C11b—H112b	109.7 (8)
C3a—C4a—C5a	110.7 (2)	H111b—C11b—H112b	109.1 (12)
C3a—C4a—H41a	109.1 (9)	C11b—C12b—C13b	110.7 (2)
C3a—C4a—H42a	109.1 (7)	C11b—C12b—H121b	109.2 (8)
C5a—C4a—H41a	109.5 (8)	C11b—C12b—H122b	109.0 (9)
C5a—C4a—H42a	109.1 (8)	C13b—C12b—H121b	109.6 (8)
H41a—C4a—H42a	109.3 (12)	C13b—C12b—H122b	109.5 (8)
C4a—C5a—C6a	109.5 (2)	H121b—C12b—H122b	108.8 (12)
C4a—C5a—H51a	109.2 (8)	C12b—C13b—C14b	109.9 (2)
C4a—C5a—H52a	109.4 (8)	C12b—C13b—H131b	109.4 (8)
C6a—C5a—H51a	109.4 (9)	C12b—C13b—H132b	109.4 (8)
C6a—C5a—H52a	109.9 (7)	C14b—C13b—H131b	109.5 (8)
H51a—C5a—H52a	109.3 (12)	C14b—C13b—H132b	109.7 (9)
C5a—C6a—C7a	110.7 (2)	H131b—C13b—H132b	108.9 (12)
C5a—C6a—H61a	109.6 (9)	C13b—C14b—C15b	110.5 (2)
C5a—C6a—H62a	109.0 (7)	C13b—C14b—H141b	109.4 (8)
C7a—C6a—H61a	109.5 (8)	C13b—C14b—H142b	109.3 (9)
C7a—C6a—H62a	109.1 (8)	C15b—C14b—H141b	109.3 (8)
H61a—C6a—H62a	109.0 (12)	C15b—C14b—H142b	109.1 (8)
C6a—C7a—C8a	109.9 (2)	H141b—C14b—H142b	109.1 (12)
C6a—C7a—H71a	109.1 (8)	C14b—C15b—C16b	110.5 (2)
C6a—C7a—H72a	109.5 (8)	C14b—C15b—H151b	109.1 (8)
C8a—C7a—H71a	109.3 (9)	C14b—C15b—H152b	109.5 (8)
C8a—C7a—H72a	109.7 (7)	C16b—C15b—H151b	109.1 (8)
H71a—C7a—H72a	109.3 (12)	C16b—C15b—H152b	109.4 (9)
C7a—C8a—C9a	110.6 (2)	H151b—C15b—H152b	109.2 (12)
C7a—C8a—H81a	109.5 (9)	C15b—C16b—C17b	110.1 (2)
C7a—C8a—H82a	108.9 (7)	C15b—C16b—H161b	109.7 (8)
C9a—C8a—H81a	109.6 (8)	C15b—C16b—H162b	109.4 (9)
C9a—C8a—H82a	109.2 (8)	C17b—C16b—H161b	109.4 (8)
H81a—C8a—H82a	109.1 (12)	C17b—C16b—H162b	109.2 (8)
C8a—C9a—C10a	110.3 (2)	H161b—C16b—H162b	109.1 (12)
C8a—C9a—H91a	109.3 (8)	C16b—C17b—C18b	110.3 (3)
C8a—C9a—H92a	109.6 (8)	C16b—C17b—H171b	109.4 (8)
C10a—C9a—H91a	109.0 (9)	C16b—C17b—H172b	109.5 (8)
C10a—C9a—H92a	109.5 (7)	C18b—C17b—H171b	109.2 (8)
H91a—C9a—H92a	109.2 (12)	C18b—C17b—H172b	109.3 (9)
C9a—C10a—C11a	110.4 (2)	H171b—C17b—H172b	109.1 (12)
C9a—C10a—H101a	109.6 (9)	C17b—C18b—H181b	109.7 (9)
C9a—C10a—H102a	108.9 (7)	C17b—C18b—H182b	109.8 (8)
C11a—C10a—H101a	109.7 (8)	C17b—C18b—H183b	109.2 (5)
C11a—C10a—H102a	109.0 (8)	H181b—C18b—H182b	109.3 (12)
H101a—C10a—H102a	109.2 (12)	H181b—C18b—H183b	109.4 (9)
C10a—C11a—C12a	110.6 (2)	H182b—C18b—H183b	109.3 (9)
C10a—C11a—H111a	109.0 (8)	C2—C3—O1c	110.5 (3)
C10a—C11a—H112a	109.3 (8)	C2—C3—H31	109.5 (7)
C12a—C11a—H111a	109.4 (9)	C2—C3—H32	109.2 (8)
C12a—C11a—H112a	109.7 (7)	O1c—C3—H31	109.4 (8)
H111a—C11a—H112a	108.9 (12)	O1c—C3—H32	109.2 (8)
C11a—C12a—C13a	110.3 (2)	H31—C3—H32	109.1 (10)
C11a—C12a—H121a	109.5 (9)	C3—O1c—C1c	113.8 (3)
C11a—C12a—H122a	109.0 (7)	O1c—C1c—C2c	111.3 (2)
C13a—C12a—H121a	109.7 (8)	O1c—C1c—O2c	124.5 (4)
C13a—C12a—H122a	109.4 (8)	C2c—C1c—O2c	124.3 (4)
H121a—C12a—H122a	109.0 (12)	C1c—C2c—C3c	110.0 (3)
C12a—C13a—C14a	111.3 (2)	C1c—C2c—H21c	109.1 (8)
C12a—C13a—H131a	109.1 (7)	C1c—C2c—H22c	109.3 (8)
C12a—C13a—H132a	109.2 (8)	C3c—C2c—H21c	109.3 (7)
C14a—C13a—H131a	109.3 (9)	C3c—C2c—H22c	109.4 (8)
C14a—C13a—H132a	109.1 (7)	H21c—C2c—H22c	109.8 (12)
H131a—C13a—H132a	108.8 (12)	C2c—C3c—C4c	109.6 (3)
C13a—C14a—C15a	110.1 (2)	C2c—C3c—H31c	109.4 (9)
C13a—C14a—H141a	109.4 (9)	C2c—C3c—H32c	109.5 (7)
C13a—C14a—H142a	109.5 (7)	C4c—C3c—H31c	109.4 (9)
C15a—C14a—H141a	109.3 (8)	C4c—C3c—H32c	109.4 (8)
C15a—C14a—H142a	109.4 (8)	H31c—C3c—H32c	109.4 (12)
H141a—C14a—H142a	109.3 (12)	C3c—C4c—C5c	109.9 (3)
C14a—C15a—C16a	111.3 (2)	C3c—C4c—H41c	109.7 (8)
C14a—C15a—H151a	109.5 (7)	C3c—C4c—H42c	109.1 (9)
C14a—C15a—H152a	109.1 (8)	C5c—C4c—H41c	109.8 (7)
C16a—C15a—H151a	109.2 (9)	C5c—C4c—H42c	109.3 (9)
C16a—C15a—H152a	108.7 (7)	H41c—C4c—H42c	109.1 (12)
H151a—C15a—H152a	109.0 (12)	C4c—C5c—C6c	109.6 (2)
C15a—C16a—C17a	110.1 (2)	C4c—C5c—H51c	109.3 (7)
C15a—C16a—H161a	109.4 (9)	C4c—C5c—H52c	109.5 (9)
C15a—C16a—H162a	109.6 (8)	C6c—C5c—H51c	109.4 (8)
C17a—C16a—H161a	108.9 (7)	C6c—C5c—H52c	109.6 (9)
C17a—C16a—H162a	109.4 (8)	H51c—C5c—H52c	109.4 (12)
H161a—C16a—H162a	109.4 (12)	C5c—C6c—C7c	110.2 (2)
C16a—C17a—C18a	110.6 (3)	C5c—C6c—H61c	109.3 (8)
C16a—C17a—H171a	109.7 (7)	C5c—C6c—H62c	109.0 (9)
C16a—C17a—H172a	109.2 (8)	C7c—C6c—H61c	109.6 (7)
C18a—C17a—H171a	109.5 (9)	C7c—C6c—H62c	109.5 (9)
C18a—C17a—H172a	108.8 (8)	H61c—C6c—H62c	109.2 (12)
H171a—C17a—H172a	109.0 (12)	C6c—C7c—C8c	109.7 (2)
C17a—C18a—H181a	109.9 (8)	C6c—C7c—H71c	109.3 (7)
C17a—C18a—H182a	109.7 (9)	C6c—C7c—H72c	109.3 (9)
C17a—C18a—H183a	109.3 (5)	C8c—C7c—H71c	109.8 (8)
H181a—C18a—H182a	109.4 (12)	C8c—C7c—H72c	109.4 (9)
H181a—C18a—H183a	109.3 (10)	H71c—C7c—H72c	109.2 (12)
H182a—C18a—H183a	109.2 (9)	C7c—C8c—C9c	110.7 (3)
O1a—C1—C2	111.0 (3)	C7c—C8c—H81c	109.1 (8)
O1a—C1—H11	109.0 (9)	C7c—C8c—H82c	109.2 (9)
O1a—C1—H12	109.0 (9)	C9c—C8c—H81c	109.3 (7)
C2—C1—H11	109.1 (8)	C9c—C8c—H82c	109.3 (9)
C2—C1—H12	109.2 (9)	H81c—C8c—H82c	109.2 (12)
H11—C1—H12	109.4 (12)	C8c—C9c—C10c	119.7 (3)
C1—C2—O1b	109.7 (3)	C8c—C9c—H91c	118.6 (7)
C1—C2—C3	110.2 (3)	C10c—C9c—H91c	118.9 (8)
C1—C2—H21	107.5 (7)	C9c—C10c—C11c	120.3 (3)
O1b—C2—C3	114.2 (4)	C9c—C10c—H101c	118.4 (8)
O1b—C2—H21	107.5 (8)	C11c—C10c—H101c	118.5 (7)
C3—C2—H21	107.5 (7)	C10c—C11c—C12c	110.5 (3)
C2—O1b—C1b	117.4 (3)	C10c—C11c—H111c	109.5 (7)
O1b—C1b—C2b	111.4 (3)	C10c—C11c—H112c	108.9 (9)
O1b—C1b—O2b	124.5 (4)	C12c—C11c—H111c	109.6 (8)
C2b—C1b—O2b	124.1 (4)	C12c—C11c—H112c	109.1 (9)
C1b—C2b—C3b	108.7 (2)	H111c—C11c—H112c	109.3 (12)
C1b—C2b—H21b	110.0 (7)	C11c—C12c—C13c	110.5 (3)
C1b—C2b—H22b	109.4 (8)	C11c—C12c—H121c	109.3 (8)
C3b—C2b—H21b	109.7 (8)	C11c—C12c—H122c	109.3 (9)
C3b—C2b—H22b	109.4 (8)	C13c—C12c—H121c	109.3 (7)
H21b—C2b—H22b	109.5 (11)	C13c—C12c—H122c	109.3 (9)
C2b—C3b—C4b	111.2 (2)	H121c—C12c—H122c	109.2 (12)
C2b—C3b—H31b	109.1 (8)	C12c—C13c—C14c	110.6 (3)
C2b—C3b—H32b	109.0 (8)	C12c—C13c—H131c	109.5 (7)
C4b—C3b—H31b	109.2 (9)	C12c—C13c—H132c	109.0 (9)
C4b—C3b—H32b	109.2 (8)	C14c—C13c—H131c	109.6 (8)
H31b—C3b—H32b	109.0 (12)	C14c—C13c—H132c	109.0 (9)
C3b—C4b—C5b	108.7 (2)	H131c—C13c—H132c	109.1 (12)
C3b—C4b—H41b	109.7 (9)	C13c—C14c—C15c	110.3 (2)
C3b—C4b—H42b	109.6 (8)	C13c—C14c—H141c	109.2 (8)
C5b—C4b—H41b	109.5 (8)	C13c—C14c—H142c	109.2 (9)
C5b—C4b—H42b	109.5 (8)	C15c—C14c—H141c	109.3 (7)
H41b—C4b—H42b	109.7 (11)	C15c—C14c—H142c	109.6 (9)
C4b—C5b—C6b	110.6 (2)	H141c—C14c—H142c	109.2 (12)
C4b—C5b—H51b	109.2 (8)	C14c—C15c—C16c	111.2 (2)
C4b—C5b—H52b	109.2 (8)	C14c—C15c—H151c	109.5 (7)
C6b—C5b—H51b	109.4 (8)	C14c—C15c—H152c	108.8 (9)
C6b—C5b—H52b	109.1 (9)	C16c—C15c—H151c	109.5 (8)
H51b—C5b—H52b	109.3 (12)	C16c—C15c—H152c	108.8 (9)
C5b—C6b—C7b	109.8 (2)	H151c—C15c—H152c	109.1 (12)
C5b—C6b—H61b	109.2 (8)	C15c—C16c—C17c	110.2 (3)
C5b—C6b—H62b	109.6 (9)	C15c—C16c—H161c	109.5 (8)
C7b—C6b—H61b	109.3 (8)	C15c—C16c—H162c	109.6 (9)
C7b—C6b—H62b	109.4 (8)	C17c—C16c—H161c	109.0 (7)
H61b—C6b—H62b	109.6 (11)	C17c—C16c—H162c	109.1 (9)
C6b—C7b—C8b	109.3 (2)	H161c—C16c—H162c	109.3 (12)
C6b—C7b—H71b	109.6 (8)	C16c—C17c—C18c	110.7 (3)
C6b—C7b—H72b	109.4 (8)	C16c—C17c—H171c	109.6 (7)
C8b—C7b—H71b	109.5 (8)	C16c—C17c—H172c	109.3 (9)
C8b—C7b—H72b	109.4 (9)	C18c—C17c—H171c	109.0 (8)
H71b—C7b—H72b	109.5 (12)	C18c—C17c—H172c	108.9 (9)
C7b—C8b—C9b	110.8 (2)	H171c—C17c—H172c	109.3 (12)
C7b—C8b—H81b	109.1 (8)	C17c—C18c—H181c	109.6 (9)
C7b—C8b—H82b	109.1 (9)	C17c—C18c—H182c	109.8 (8)
C9b—C8b—H81b	109.3 (8)	C17c—C18c—H183c	109.4 (6)
C9b—C8b—H82b	109.3 (8)	H181c—C18c—H182c	109.4 (13)
H81b—C8b—H82b	109.3 (12)	H181c—C18c—H183c	109.2 (10)
C8b—C9b—C10b	108.9 (2)	H182c—C18c—H183c	109.4 (9)

(PSS-B2-SC1638-1_3-IN) 1-palmitoylglycerol-2,3-distearoyl

Crystal data

C55H106O6	V = 2769.1 (3) Å^3
Mr = 863.45	Z = 2
Triclinic, P1	Dx = 1.038 Mg m^−3
a = 5.41167 (15) Å	Melting point: 342 K
b = 11.1390 (3) Å	Synchrotron radiation, λ = 0.79948 Å
c = 46.455 (4) Å	T = 250 K
α = 91.487 (6)°	Particle morphology: powder
β = 94.851 (6)°	white
γ = 96.754 (3)°	cylinder, 4 × 1.0 mm

Data collection

BM01b ESRF Grenoble diffractometer	Data collection mode: transmission
Radiation source: synchrotron, BM01b ESRF Grenoble	Scan method: continuous
Specimen mounting: glass capillary	2θmin = 0.138°, 2θmax = 31.483°, 2θstep = 0.005°

Refinement

Least-squares matrix: full	Profile function: CW Profile function number 4 with 27 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) = 1123.110 #2(GV) = -0.043 #3(GW) = 0.002 #4(GP) = 0.000 #5(LX) = 1.063 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0049 #11(H/L) = 0.0027 #12(eta) = 0.2356 Peak tails are ignored where the intensity is below 0.0040 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rp = 0.079	546 parameters
Rwp = 0.105	546 restraints
Rexp = 0.020	H-atom parameters constrained
R(F^2) = 0.13322	(Δ/σ)max = 0.13
χ^2 = 34.106	Background function: GSAS Background function number 1 with 25 terms. Shifted Chebyshev function of 1st kind 1: 789.023 2: -715.999 3: 580.444 4: -570.800 5: 619.257 6: -565.950 7: 422.538 8: -294.491 9: 263.967 10: -284.744 11: 273.115 12: -177.226 13: 114.717 14: -98.7110 15: 99.5786 16: -87.1793 17: 56.3326 18: -11.1971 19: -5.35493 20: -11.3134 21: 25.2499 22: 17.6074 23: -8.60294 24: 17.6559 25: 10.7303
6270 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
O1a	1.2015 (8)	0.4157 (7)	−0.44596 (9)	0.0253*
C1a	1.2668 (5)	0.4292 (3)	−0.41753 (7)	0.0253*
C2a	1.0419 (7)	0.4372 (5)	−0.40048 (8)	0.0253*
O2a	1.4785 (8)	0.4345 (9)	−0.40700 (16)	0.0253*
C3a	1.1273 (7)	0.4631 (4)	−0.36839 (8)	0.0253*
C4a	0.9105 (7)	0.4785 (3)	−0.35021 (8)	0.0253*
C5a	1.0087 (7)	0.5172 (3)	−0.31912 (8)	0.0253*
C6a	0.7945 (7)	0.5326 (3)	−0.30076 (8)	0.0253*
C7a	0.8914 (7)	0.5717 (3)	−0.26965 (8)	0.0253*
C8a	0.6738 (7)	0.5865 (3)	−0.25146 (8)	0.0253*
C9a	0.7721 (7)	0.6253 (2)	−0.22066 (8)	0.0253*
C10a	0.5587 (7)	0.6411 (3)	−0.20193 (8)	0.0253*
C11a	0.6768 (7)	0.6795 (2)	−0.17186 (8)	0.0253*
C12a	0.4876 (7)	0.6992 (3)	−0.15028 (8)	0.0253*
C13a	0.6348 (7)	0.7374 (3)	−0.12135 (8)	0.0253*
C14a	0.4713 (7)	0.7606 (3)	−0.09725 (8)	0.0253*
C15a	0.6354 (7)	0.7980 (3)	−0.06931 (8)	0.0253*
C16a	0.4778 (8)	0.8221 (3)	−0.04463 (10)	0.0253*
C1	1.3953 (7)	0.3872 (5)	−0.46451 (9)	0.0253*
C2	1.2723 (8)	0.3063 (3)	−0.48929 (8)	0.0253*
O1b	1.3099 (12)	0.3571 (4)	−0.51753 (9)	0.0253*
C1b	1.2124 (5)	0.2849 (3)	−0.53993 (7)	0.0253*
C2b	1.3581 (7)	0.3022 (4)	−0.56571 (8)	0.0253*
O2b	1.0341 (9)	0.2115 (6)	−0.53910 (17)	0.0253*
C3b	1.2433 (7)	0.2154 (4)	−0.59046 (8)	0.0253*
C4b	1.3993 (7)	0.2348 (3)	−0.61600 (8)	0.0253*
C5b	1.2994 (7)	0.1525 (4)	−0.64205 (8)	0.0253*
C6b	1.4708 (7)	0.1801 (3)	−0.66604 (8)	0.0253*
C7b	1.3887 (7)	0.1025 (4)	−0.69340 (8)	0.0253*
C8b	1.5704 (6)	0.1359 (3)	−0.71629 (8)	0.0253*
C9b	1.4930 (7)	0.0596 (3)	−0.74406 (8)	0.0253*
C10b	1.6715 (6)	0.0909 (3)	−0.76724 (8)	0.0253*
C11b	1.5817 (6)	0.0111 (3)	−0.79411 (8)	0.0253*
C12b	1.7483 (7)	0.0358 (3)	−0.81847 (8)	0.0253*
C13b	1.6475 (7)	−0.0476 (3)	−0.84452 (8)	0.0253*
C14b	1.8091 (7)	−0.0261 (3)	−0.86968 (8)	0.0253*
C15b	1.7062 (7)	−0.1100 (3)	−0.89568 (8)	0.0253*
C16b	1.8666 (7)	−0.0891 (4)	−0.92108 (8)	0.0253*
C17b	1.7632 (7)	−0.1726 (4)	−0.94701 (8)	0.0253*
C18b	1.9255 (8)	−0.1514 (4)	−0.97209 (9)	0.0253*
C3	1.4065 (8)	0.1979 (4)	−0.49316 (9)	0.0253*
O1c	1.4912 (12)	0.1550 (4)	−0.46500 (10)	0.0253*
C1c	1.4667 (5)	0.0424 (3)	−0.45553 (7)	0.0253*
C2c	1.6017 (8)	0.0315 (4)	−0.42617 (9)	0.0253*
O2c	1.3482 (12)	−0.0424 (6)	−0.46913 (15)	0.0253*
C3c	1.5576 (7)	0.1367 (3)	−0.40637 (9)	0.0253*
C4c	1.3505 (7)	0.0994 (4)	−0.38671 (8)	0.0253*
C5c	1.4077 (7)	0.1700 (4)	−0.35780 (8)	0.0253*
C6c	1.2094 (7)	0.1378 (4)	−0.33687 (8)	0.0253*
C7c	1.2821 (7)	0.2125 (3)	−0.30877 (8)	0.0253*
C8c	1.0932 (7)	0.1864 (3)	−0.28657 (8)	0.0253*
C9c	1.1791 (7)	0.2641 (3)	−0.25921 (8)	0.0253*
C10c	0.9976 (7)	0.2416 (3)	−0.23616 (8)	0.0253*
C11c	1.0907 (7)	0.3211 (3)	−0.20924 (8)	0.0253*
C12c	0.9117 (7)	0.3004 (3)	−0.18573 (8)	0.0253*
C13c	1.0065 (7)	0.3805 (3)	−0.15883 (8)	0.0253*
C14c	0.8290 (7)	0.3607 (3)	−0.13505 (8)	0.0253*
C15c	0.9264 (7)	0.4412 (3)	−0.10826 (8)	0.0253*
C16c	0.7528 (7)	0.4235 (4)	−0.08380 (8)	0.0253*
C17c	0.8543 (7)	0.5053 (4)	−0.05740 (8)	0.0253*
C18c	0.6841 (8)	0.4884 (4)	−0.03296 (9)	0.0253*
H161a	0.3755 (19)	0.8890 (10)	−0.0495 (3)	0.0506*
H162a	0.365 (2)	0.7474 (11)	−0.0410 (3)	0.0506*
H163a	0.5905 (19)	0.8460 (5)	−0.0269 (2)	0.0506*
H151a	0.749 (2)	0.8731 (11)	−0.0725 (3)	0.0506*
H152a	0.7394 (19)	0.7320 (10)	−0.0639 (3)	0.0506*
H141a	0.358 (2)	0.6852 (11)	−0.0942 (3)	0.0506*
H142a	0.3687 (19)	0.8268 (10)	−0.1028 (3)	0.0506*
H131a	0.748 (2)	0.8131 (11)	−0.1239 (3)	0.0506*
H132a	0.7375 (19)	0.6721 (10)	−0.1155 (3)	0.0506*
H121a	0.3850 (19)	0.7641 (10)	−0.1570 (3)	0.0506*
H122a	0.376 (2)	0.6220 (11)	−0.1483 (3)	0.0506*
H111a	0.7772 (19)	0.6152 (10)	−0.1647 (3)	0.0506*
H112a	0.7901 (19)	0.7565 (11)	−0.1731 (3)	0.0506*
H101a	0.4586 (19)	0.7047 (10)	−0.2098 (3)	0.0506*
H102a	0.449 (2)	0.5626 (11)	−0.2013 (3)	0.0506*
H91a	0.8704 (19)	0.5622 (10)	−0.2123 (3)	0.0506*
H92a	0.884 (2)	0.7036 (11)	−0.2207 (3)	0.0506*
H81a	0.566 (2)	0.5075 (11)	−0.2512 (3)	0.0506*
H82a	0.5733 (19)	0.6488 (10)	−0.2599 (3)	0.0506*
H71a	0.9900 (19)	0.5086 (10)	−0.2611 (3)	0.0506*
H72a	1.003 (2)	0.6503 (11)	−0.2694 (3)	0.0506*
H61a	0.6848 (19)	0.4540 (11)	−0.3007 (3)	0.0506*
H62a	0.6951 (19)	0.5952 (10)	−0.3093 (3)	0.0506*
H51a	1.1061 (19)	0.4538 (10)	−0.3107 (3)	0.0506*
H52a	1.1207 (19)	0.5954 (11)	−0.3189 (3)	0.0506*
H41a	0.8123 (19)	0.5417 (10)	−0.3587 (3)	0.0506*
H42a	0.8003 (19)	0.4004 (11)	−0.3502 (3)	0.0506*
H31a	1.212 (2)	0.3937 (10)	−0.3610 (3)	0.0506*
H32a	1.2492 (19)	0.5382 (11)	−0.3662 (3)	0.0506*
H21a	0.9476 (19)	0.5037 (10)	−0.4080 (3)	0.0506*
H22a	0.9304 (19)	0.3589 (11)	−0.4028 (3)	0.0506*
H11	1.5215 (18)	0.3445 (11)	−0.4531 (3)	0.0506*
H12	1.481 (2)	0.4632 (11)	−0.4720 (3)	0.0506*
H181b	1.928 (2)	−0.0658 (10)	−0.9780 (3)	0.0506*
H182b	2.0990 (17)	−0.1677 (13)	−0.9661 (3)	0.0506*
H183b	1.8552 (13)	−0.2067 (5)	−0.98883 (19)	0.0506*
H171b	1.756 (2)	−0.2587 (10)	−0.9415 (3)	0.0506*
H172b	1.5904 (17)	−0.1550 (13)	−0.9533 (3)	0.0506*
H161b	1.867 (2)	−0.0034 (10)	−0.9269 (3)	0.0506*
H162b	2.0415 (16)	−0.1042 (13)	−0.9150 (3)	0.0506*
H151b	1.702 (2)	−0.1961 (10)	−0.8900 (3)	0.0506*
H152b	1.5325 (16)	−0.0935 (13)	−0.9018 (3)	0.0506*
H141b	1.812 (2)	0.0599 (10)	−0.8753 (3)	0.0506*
H142b	1.9835 (17)	−0.0421 (13)	−0.8634 (3)	0.0506*
H131b	1.645 (2)	−0.1334 (10)	−0.8388 (3)	0.0506*
H132b	1.4736 (16)	−0.0319 (13)	−0.8508 (3)	0.0506*
H121b	1.751 (2)	0.1221 (9)	−0.8238 (3)	0.0506*
H122b	1.9221 (17)	0.0197 (13)	−0.8119 (3)	0.0506*
H111b	1.577 (2)	−0.0757 (9)	−0.7891 (3)	0.0506*
H112b	1.4091 (16)	0.0271 (13)	−0.8009 (3)	0.0506*
H101b	1.8442 (17)	0.0756 (13)	−0.7601 (3)	0.0506*
H102b	1.672 (2)	0.1779 (9)	−0.7720 (3)	0.0506*
H91b	1.3214 (16)	0.0750 (13)	−0.7516 (3)	0.0506*
H92b	1.490 (2)	−0.0280 (9)	−0.7398 (3)	0.0506*
H81b	1.7429 (16)	0.1213 (13)	−0.7087 (3)	0.0506*
H82b	1.570 (2)	0.2233 (9)	−0.7206 (3)	0.0506*
H71b	1.388 (2)	0.0151 (9)	−0.6890 (3)	0.0506*
H72b	1.2167 (16)	0.1180 (13)	−0.7008 (3)	0.0506*
H61b	1.470 (2)	0.2671 (9)	−0.6708 (3)	0.0506*
H62b	1.6445 (16)	0.1658 (13)	−0.6590 (3)	0.0506*
H51b	1.298 (2)	0.0658 (9)	−0.6368 (3)	0.0506*
H52b	1.1264 (17)	0.1695 (12)	−0.6487 (3)	0.0506*
H41b	1.400 (2)	0.3208 (10)	−0.6217 (3)	0.0506*
H42b	1.5740 (16)	0.2192 (13)	−0.6099 (3)	0.0506*
H31b	1.242 (2)	0.1300 (10)	−0.5841 (3)	0.0506*
H32b	1.0685 (17)	0.2322 (13)	−0.5961 (3)	0.0506*
H21b	1.5343 (17)	0.2864 (13)	−0.5603 (3)	0.0506*
H22b	1.357 (2)	0.3875 (10)	−0.5720 (3)	0.0506*
H21	1.0907 (17)	0.2823 (14)	−0.4871 (3)	0.0506*
H181c	0.675 (2)	0.4028 (10)	−0.0268 (3)	0.0506*
H182c	0.5136 (17)	0.5076 (12)	−0.0395 (3)	0.0506*
H183c	0.7550 (14)	0.5432 (5)	−0.01605 (18)	0.0506*
H171c	0.869 (2)	0.5919 (10)	−0.0630 (3)	0.0506*
H172c	1.0241 (17)	0.4853 (12)	−0.0503 (3)	0.0506*
H161c	0.741 (2)	0.3375 (10)	−0.0780 (3)	0.0506*
H162c	0.5825 (17)	0.4432 (13)	−0.0907 (3)	0.0506*
H151c	1.0954 (17)	0.4208 (12)	−0.1013 (3)	0.0506*
H152c	0.941 (2)	0.5277 (10)	−0.1138 (3)	0.0506*
H141c	0.813 (2)	0.2739 (10)	−0.1299 (3)	0.0506*
H142c	0.6602 (17)	0.3817 (12)	−0.1425 (3)	0.0506*
H131c	1.1762 (17)	0.3613 (12)	−0.1515 (3)	0.0506*
H132c	1.019 (2)	0.4672 (10)	−0.1642 (3)	0.0506*
H121c	0.7430 (17)	0.3212 (12)	−0.1933 (3)	0.0506*
H122c	0.896 (2)	0.2134 (10)	−0.1807 (3)	0.0506*
H111c	1.2590 (17)	0.3006 (12)	−0.2018 (3)	0.0506*
H112c	1.106 (2)	0.4079 (10)	−0.2144 (3)	0.0506*
H101c	0.985 (2)	0.1546 (10)	−0.2311 (3)	0.0506*
H102c	0.8288 (17)	0.2614 (12)	−0.2438 (3)	0.0506*
H91c	1.3478 (17)	0.2452 (13)	−0.2514 (3)	0.0506*
H92c	1.191 (2)	0.3512 (10)	−0.2641 (3)	0.0506*
H81c	1.079 (2)	0.0989 (10)	−0.2819 (3)	0.0506*
H82c	0.9266 (17)	0.2072 (12)	−0.2946 (3)	0.0506*
H71c	1.4488 (17)	0.1930 (13)	−0.3004 (3)	0.0506*
H72c	1.296 (2)	0.3003 (9)	−0.3130 (3)	0.0506*
H61c	1.200 (2)	0.0499 (9)	−0.3328 (3)	0.0506*
H62c	1.0431 (17)	0.1564 (12)	−0.3456 (3)	0.0506*
H51c	1.5735 (16)	0.1518 (13)	−0.3488 (3)	0.0506*
H52c	1.417 (2)	0.2584 (9)	−0.3614 (3)	0.0506*
H41c	1.1862 (17)	0.1182 (12)	−0.3961 (3)	0.0506*
H42c	1.341 (2)	0.0107 (9)	−0.3835 (3)	0.0506*
H31c	1.7166 (17)	0.1642 (14)	−0.3942 (3)	0.0506*
H32c	1.509 (2)	0.2048 (10)	−0.4185 (3)	0.0506*
H21c	1.7860 (18)	0.0335 (13)	−0.4281 (3)	0.0506*
H22c	1.538 (2)	−0.0468 (10)	−0.4178 (3)	0.0506*
H31	1.2892 (19)	0.1325 (12)	−0.5040 (3)	0.0506*
H32	1.553 (2)	0.2202 (14)	−0.5045 (3)	0.0506*

Geometric parameters (Å, º)

O1a—C1a	1.338 (5)	C4c—C3c	1.531 (6)
O1a—C1	1.470 (7)	C4c—C5c	1.528 (5)
C1a—O1a	1.338 (5)	C4c—H41c	1.003 (11)
C1a—C2a	1.517 (5)	C4c—H42c	0.999 (11)
C1a—O2a	1.202 (6)	C5c—C4c	1.528 (5)
C2a—C1a	1.517 (5)	C5c—C6c	1.526 (6)
C2a—C3a	1.532 (5)	C5c—H51c	1.003 (11)
C2a—H21a	1.001 (13)	C5c—H52c	1.000 (11)
C2a—H22a	0.999 (12)	C6c—C5c	1.526 (6)
O2a—C1a	1.202 (6)	C6c—C7c	1.527 (5)
C3a—C2a	1.532 (5)	C6c—H61c	0.998 (12)
C3a—C4a	1.525 (6)	C6c—H62c	1.001 (11)
C3a—H31a	1.000 (12)	C7c—C6c	1.527 (5)
C3a—H32a	0.999 (12)	C7c—C8c	1.522 (5)
C4a—C3a	1.525 (6)	C7c—H71c	1.001 (11)
C4a—C5a	1.529 (5)	C7c—H72c	0.998 (11)
C4a—H41a	1.000 (13)	C8c—C7c	1.522 (5)
C4a—H42a	0.996 (12)	C8c—C9c	1.526 (5)
C5a—C4a	1.529 (5)	C8c—H81c	0.999 (11)
C5a—C6a	1.519 (6)	C8c—H82c	1.001 (11)
C5a—H51a	0.999 (12)	C9c—C8c	1.526 (5)
C5a—H52a	1.000 (12)	C9c—C10c	1.519 (5)
C6a—C5a	1.519 (6)	C9c—H91c	1.001 (11)
C6a—C7a	1.529 (5)	C9c—H92c	0.998 (11)
C6a—H61a	0.998 (11)	C10c—C9c	1.519 (5)
C6a—H62a	0.999 (12)	C10c—C11c	1.527 (5)
C7a—C6a	1.529 (5)	C10c—H101c	0.999 (11)
C7a—C8a	1.528 (6)	C10c—H102c	1.003 (11)
C7a—H71a	1.001 (12)	C11c—C10c	1.527 (5)
C7a—H72a	1.002 (11)	C11c—C12c	1.524 (5)
C8a—C7a	1.528 (6)	C11c—H111c	1.000 (11)
C8a—C9a	1.517 (5)	C11c—H112c	0.998 (11)
C8a—H81a	0.999 (11)	C12c—C11c	1.524 (5)
C8a—H82a	0.998 (12)	C12c—C13c	1.532 (5)
C9a—C8a	1.517 (5)	C12c—H121c	1.005 (11)
C9a—C10a	1.527 (6)	C12c—H122c	0.999 (11)
C9a—H91a	0.999 (12)	C13c—C12c	1.532 (5)
C9a—H92a	1.001 (11)	C13c—C14c	1.528 (5)
C10a—C9a	1.527 (6)	C13c—H131c	1.001 (11)
C10a—C11a	1.516 (5)	C13c—H132c	0.999 (11)
C10a—H101a	1.001 (12)	C14c—C13c	1.528 (5)
C10a—H102a	1.000 (11)	C14c—C15c	1.533 (5)
C11a—C10a	1.516 (5)	C14c—H141c	0.998 (11)
C11a—C12a	1.522 (6)	C14c—H142c	1.005 (11)
C11a—H111a	0.996 (12)	C15c—C14c	1.533 (5)
C11a—H112a	0.999 (11)	C15c—C16c	1.536 (6)
C12a—C11a	1.522 (6)	C15c—H151c	0.998 (11)
C12a—C13a	1.527 (5)	C15c—H152c	0.999 (12)
C12a—H121a	1.003 (12)	C16c—C15c	1.536 (6)
C12a—H122a	1.003 (12)	C16c—C17c	1.532 (5)
C13a—C12a	1.527 (5)	C16c—H161c	0.999 (12)
C13a—C14a	1.520 (6)	C16c—H162c	1.001 (11)
C13a—H131a	1.000 (12)	C17c—C16c	1.532 (5)
C13a—H132a	0.996 (12)	C17c—C18c	1.523 (6)
C14a—C13a	1.520 (6)	C17c—H171c	1.001 (12)
C14a—C15a	1.528 (5)	C17c—H172c	1.002 (11)
C14a—H141a	1.000 (12)	C18c—C17c	1.523 (6)
C14a—H142a	0.999 (12)	C18c—H181c	0.999 (12)
C15a—C14a	1.528 (5)	C18c—H182c	0.996 (11)
C15a—C16a	1.522 (6)	C18c—H183c	1.002 (8)
C15a—H151a	0.999 (12)	H161a—C16a	0.998 (12)
C15a—H152a	1.002 (12)	H162a—C16a	1.000 (12)
C16a—C15a	1.522 (6)	H163a—C16a	0.993 (10)
C16a—H161a	0.998 (12)	H151a—C15a	0.999 (12)
C16a—H162a	1.000 (12)	H152a—C15a	1.002 (12)
C16a—H163a	0.993 (10)	H141a—C14a	1.000 (12)
C1—O1a	1.470 (7)	H142a—C14a	0.999 (12)
C1—C2	1.502 (6)	H131a—C13a	1.000 (12)
C1—H11	1.000 (13)	H132a—C13a	0.996 (12)
C1—H12	1.000 (13)	H121a—C12a	1.003 (12)
C2—C1	1.502 (6)	H122a—C12a	1.003 (12)
C2—O1b	1.463 (6)	H111a—C11a	0.996 (12)
C2—C3	1.494 (6)	H112a—C11a	0.999 (11)
C2—H21	1.002 (11)	H101a—C10a	1.001 (12)
O1b—C2	1.463 (6)	H102a—C10a	1.000 (11)
O1b—C1b	1.331 (5)	H91a—C9a	0.999 (12)
C1b—O1b	1.331 (5)	H92a—C9a	1.001 (11)
C1b—C2b	1.493 (5)	H81a—C8a	0.999 (11)
C1b—O2b	1.193 (6)	H82a—C8a	0.998 (12)
C2b—C1b	1.493 (5)	H71a—C7a	1.001 (12)
C2b—C3b	1.524 (5)	H72a—C7a	1.002 (11)
C2b—H21b	1.003 (11)	H61a—C6a	0.998 (11)
C2b—H22b	1.002 (12)	H62a—C6a	0.999 (12)
O2b—C1b	1.193 (6)	H51a—C5a	0.999 (12)
C3b—C2b	1.524 (5)	H52a—C5a	1.000 (12)
C3b—C4b	1.519 (6)	H41a—C4a	1.000 (13)
C3b—H31b	1.002 (12)	H42a—C4a	0.996 (12)
C3b—H32b	1.001 (11)	H31a—C3a	1.000 (12)
C4b—C3b	1.519 (6)	H32a—C3a	0.999 (12)
C4b—C5b	1.521 (5)	H21a—C2a	1.001 (13)
C4b—H41b	0.999 (12)	H22a—C2a	0.999 (12)
C4b—H42b	1.000 (11)	H11—C1	1.000 (13)
C5b—C4b	1.521 (5)	H12—C1	1.000 (13)
C5b—C6b	1.524 (5)	H181b—C18b	0.997 (12)
C5b—H51b	1.002 (12)	H182b—C18b	0.995 (11)
C5b—H52b	1.002 (11)	H183b—C18b	1.000 (9)
C6b—C5b	1.524 (5)	H171b—C17b	0.997 (12)
C6b—C7b	1.522 (5)	H172b—C17b	0.999 (11)
C6b—H61b	1.000 (12)	H161b—C16b	0.999 (12)
C6b—H62b	1.001 (11)	H162b—C16b	0.999 (11)
C7b—C6b	1.522 (5)	H151b—C15b	1.000 (12)
C7b—C8b	1.532 (5)	H152b—C15b	0.998 (11)
C7b—H71b	1.000 (12)	H141b—C14b	0.998 (12)
C7b—H72b	1.000 (11)	H142b—C14b	1.001 (11)
C8b—C7b	1.532 (5)	H131b—C13b	0.998 (12)
C8b—C9b	1.526 (5)	H132b—C13b	0.998 (11)
C8b—H81b	1.003 (11)	H121b—C12b	0.998 (12)
C8b—H82b	0.999 (11)	H122b—C12b	1.002 (11)
C9b—C8b	1.526 (5)	H111b—C11b	0.998 (11)
C9b—C10b	1.526 (5)	H112b—C11b	0.998 (10)
C9b—H91b	1.000 (11)	H101b—C10b	1.001 (11)
C9b—H92b	0.999 (11)	H102b—C10b	1.000 (11)
C10b—C9b	1.526 (5)	H91b—C9b	1.000 (11)
C10b—C11b	1.524 (5)	H92b—C9b	0.999 (11)
C10b—H101b	1.001 (11)	H81b—C8b	1.003 (11)
C10b—H102b	1.000 (11)	H82b—C8b	0.999 (11)
C11b—C10b	1.524 (5)	H71b—C7b	1.000 (12)
C11b—C12b	1.516 (5)	H72b—C7b	1.000 (11)
C11b—H111b	0.998 (11)	H61b—C6b	1.000 (12)
C11b—H112b	0.998 (10)	H62b—C6b	1.001 (11)
C12b—C11b	1.516 (5)	H51b—C5b	1.002 (12)
C12b—C13b	1.528 (5)	H52b—C5b	1.002 (11)
C12b—H121b	0.998 (12)	H41b—C4b	0.999 (12)
C12b—H122b	1.002 (11)	H42b—C4b	1.000 (11)
C13b—C12b	1.528 (5)	H31b—C3b	1.002 (12)
C13b—C14b	1.525 (5)	H32b—C3b	1.001 (11)
C13b—H131b	0.998 (12)	H21b—C2b	1.003 (11)
C13b—H132b	0.998 (11)	H22b—C2b	1.002 (12)
C14b—C13b	1.525 (5)	H21—C2	1.002 (11)
C14b—C15b	1.532 (5)	H181c—C18c	0.999 (12)
C14b—H141b	0.998 (12)	H182c—C18c	0.996 (11)
C14b—H142b	1.001 (11)	H183c—C18c	1.002 (8)
C15b—C14b	1.532 (5)	H171c—C17c	1.001 (12)
C15b—C16b	1.530 (5)	H172c—C17c	1.002 (11)
C15b—H151b	1.000 (12)	H161c—C16c	0.999 (12)
C15b—H152b	0.998 (11)	H162c—C16c	1.001 (11)
C16b—C15b	1.530 (5)	H151c—C15c	0.998 (11)
C16b—C17b	1.528 (5)	H152c—C15c	0.999 (12)
C16b—H161b	0.999 (12)	H141c—C14c	0.998 (11)
C16b—H162b	0.999 (11)	H142c—C14c	1.005 (11)
C17b—C16b	1.528 (5)	H131c—C13c	1.001 (11)
C17b—C18b	1.524 (6)	H132c—C13c	0.999 (11)
C17b—H171b	0.997 (12)	H121c—C12c	1.005 (11)
C17b—H172b	0.999 (11)	H122c—C12c	0.999 (11)
C18b—C17b	1.524 (6)	H111c—C11c	1.000 (11)
C18b—H181b	0.997 (12)	H112c—C11c	0.998 (11)
C18b—H182b	0.995 (11)	H101c—C10c	0.999 (11)
C18b—H183b	1.000 (9)	H102c—C10c	1.003 (11)
C3—C2	1.494 (6)	H91c—C9c	1.001 (11)
C3—O1c	1.461 (6)	H92c—C9c	0.998 (11)
C3—H31	1.002 (12)	H81c—C8c	0.999 (11)
C3—H32	0.999 (13)	H82c—C8c	1.001 (11)
O1c—C3	1.461 (6)	H71c—C7c	1.001 (11)
O1c—C1c	1.335 (6)	H72c—C7c	0.998 (11)
C1c—O1c	1.335 (6)	H61c—C6c	0.998 (12)
C1c—C2c	1.507 (5)	H62c—C6c	1.001 (11)
C1c—O2c	1.208 (7)	H51c—C5c	1.003 (11)
C2c—C1c	1.507 (5)	H52c—C5c	1.000 (11)
C2c—C3c	1.524 (6)	H41c—C4c	1.003 (11)
C2c—H21c	1.007 (11)	H42c—C4c	0.999 (11)
C2c—H22c	1.000 (12)	H31c—C3c	1.001 (11)
O2c—C1c	1.208 (7)	H32c—C3c	1.003 (13)
C3c—C2c	1.524 (6)	H21c—C2c	1.007 (11)
C3c—C4c	1.531 (6)	H22c—C2c	1.000 (12)
C3c—H31c	1.001 (11)	H31—C3	1.002 (12)
C3c—H32c	1.003 (13)	H32—C3	0.999 (13)
C1a—O1a—C1	117.2 (4)	C11b—C10b—H102b	109.6 (8)
O1a—C1a—C2a	111.8 (3)	H101b—C10b—H102b	109.6 (11)
O1a—C1a—O2a	123.6 (5)	C10b—C11b—C12b	112.1 (3)
C2a—C1a—O2a	124.5 (5)	C10b—C11b—H111b	109.4 (8)
C1a—C2a—C3a	110.0 (3)	C10b—C11b—H112b	108.7 (9)
C1a—C2a—H21a	109.5 (8)	C12b—C11b—H111b	109.1 (9)
C1a—C2a—H22a	109.4 (9)	C12b—C11b—H112b	108.6 (9)
C3a—C2a—H21a	109.4 (9)	H111b—C11b—H112b	108.8 (11)
C3a—C2a—H22a	109.3 (9)	C11b—C12b—C13b	109.1 (3)
H21a—C2a—H22a	109.2 (10)	C11b—C12b—H121b	109.5 (9)
C2a—C3a—C4a	112.6 (3)	C11b—C12b—H122b	109.1 (9)
C2a—C3a—H31a	108.4 (9)	C13b—C12b—H121b	110.1 (8)
C2a—C3a—H32a	109.3 (9)	C13b—C12b—H122b	109.6 (9)
C4a—C3a—H31a	108.5 (8)	H121b—C12b—H122b	109.3 (11)
C4a—C3a—H32a	109.2 (8)	C12b—C13b—C14b	111.2 (3)
H31a—C3a—H32a	108.8 (10)	C12b—C13b—H131b	109.0 (8)
C3a—C4a—C5a	110.3 (3)	C12b—C13b—H132b	109.1 (9)
C3a—C4a—H41a	109.3 (8)	C14b—C13b—H131b	109.5 (9)
C3a—C4a—H42a	109.5 (8)	C14b—C13b—H132b	109.1 (9)
C5a—C4a—H41a	109.3 (8)	H131b—C13b—H132b	108.9 (11)
C5a—C4a—H42a	109.1 (9)	C13b—C14b—C15b	110.7 (3)
H41a—C4a—H42a	109.4 (10)	C13b—C14b—H141b	109.2 (9)
C4a—C5a—C6a	110.8 (3)	C13b—C14b—H142b	109.0 (9)
C4a—C5a—H51a	109.1 (8)	C15b—C14b—H141b	109.6 (8)
C4a—C5a—H52a	109.8 (9)	C15b—C14b—H142b	109.3 (9)
C6a—C5a—H51a	108.8 (8)	H141b—C14b—H142b	109.0 (11)
C6a—C5a—H52a	109.3 (8)	C14b—C15b—C16b	111.2 (3)
H51a—C5a—H52a	109.0 (10)	C14b—C15b—H151b	109.4 (8)
C5a—C6a—C7a	111.1 (3)	C14b—C15b—H152b	108.7 (9)
C5a—C6a—H61a	109.0 (8)	C16b—C15b—H151b	109.5 (9)
C5a—C6a—H62a	109.0 (8)	C16b—C15b—H152b	109.0 (9)
C7a—C6a—H61a	109.1 (9)	H151b—C15b—H152b	109.0 (11)
C7a—C6a—H62a	109.4 (8)	C15b—C16b—C17b	111.1 (3)
H61a—C6a—H62a	109.1 (10)	C15b—C16b—H161b	109.1 (9)
C6a—C7a—C8a	110.5 (3)	C15b—C16b—H162b	109.5 (9)
C6a—C7a—H71a	109.1 (8)	C17b—C16b—H161b	108.7 (8)
C6a—C7a—H72a	109.8 (9)	C17b—C16b—H162b	109.4 (9)
C8a—C7a—H71a	109.2 (8)	H161b—C16b—H162b	109.1 (11)
C8a—C7a—H72a	109.4 (8)	C16b—C17b—C18b	110.5 (3)
H71a—C7a—H72a	108.9 (10)	C16b—C17b—H171b	110.0 (8)
C7a—C8a—C9a	110.0 (3)	C16b—C17b—H172b	108.9 (9)
C7a—C8a—H81a	109.3 (8)	C18b—C17b—H171b	109.7 (9)
C7a—C8a—H82a	109.8 (8)	C18b—C17b—H172b	108.7 (9)
C9a—C8a—H81a	108.7 (9)	H171b—C17b—H172b	108.8 (11)
C9a—C8a—H82a	109.5 (8)	C17b—C18b—H181b	109.7 (9)
H81a—C8a—H82a	109.5 (10)	C17b—C18b—H182b	109.9 (9)
C8a—C9a—C10a	111.2 (3)	C17b—C18b—H183b	109.4 (6)
C8a—C9a—H91a	109.0 (8)	H181b—C18b—H182b	109.3 (11)
C8a—C9a—H92a	109.4 (9)	H181b—C18b—H183b	109.2 (10)
C10a—C9a—H91a	108.9 (8)	H182b—C18b—H183b	109.4 (10)
C10a—C9a—H92a	109.3 (8)	C2—C3—O1c	110.0 (4)
H91a—C9a—H92a	109.0 (10)	C2—C3—H31	108.8 (8)
C9a—C10a—C11a	106.9 (3)	C2—C3—H32	109.2 (10)
C9a—C10a—H101a	110.2 (8)	O1c—C3—H31	109.5 (9)
C9a—C10a—H102a	109.9 (8)	O1c—C3—H32	110.0 (8)
C11a—C10a—H101a	110.0 (8)	H31—C3—H32	109.4 (11)
C11a—C10a—H102a	109.9 (9)	C3—O1c—C1c	128.7 (4)
H101a—C10a—H102a	109.9 (10)	O1c—C1c—C2c	113.3 (3)
C10a—C11a—C12a	113.6 (3)	O1c—C1c—O2c	123.4 (5)
C10a—C11a—H111a	108.2 (8)	C2c—C1c—O2c	123.3 (4)
C10a—C11a—H112a	108.5 (9)	C1c—C2c—C3c	109.5 (3)
C12a—C11a—H111a	108.5 (8)	C1c—C2c—H21c	109.5 (9)
C12a—C11a—H112a	108.8 (8)	C1c—C2c—H22c	109.4 (8)
H111a—C11a—H112a	109.2 (10)	C3c—C2c—H21c	109.4 (9)
C11a—C12a—C13a	107.2 (3)	C3c—C2c—H22c	109.8 (8)
C11a—C12a—H121a	109.8 (9)	H21c—C2c—H22c	109.3 (12)
C11a—C12a—H122a	109.8 (8)	C2c—C3c—C4c	111.4 (3)
C13a—C12a—H121a	110.4 (8)	C2c—C3c—H31c	108.5 (9)
C13a—C12a—H122a	110.0 (9)	C2c—C3c—H32c	109.1 (8)
H121a—C12a—H122a	109.6 (10)	C4c—C3c—H31c	109.3 (8)
C12a—C13a—C14a	113.7 (3)	C4c—C3c—H32c	109.2 (8)
C12a—C13a—H131a	108.7 (8)	H31c—C3c—H32c	109.3 (11)
C12a—C13a—H132a	108.5 (8)	C3c—C4c—C5c	109.3 (3)
C14a—C13a—H131a	108.4 (8)	C3c—C4c—H41c	109.5 (8)
C14a—C13a—H132a	108.5 (9)	C3c—C4c—H42c	109.7 (9)
H131a—C13a—H132a	109.0 (10)	C5c—C4c—H41c	109.4 (9)
C13a—C14a—C15a	109.7 (3)	C5c—C4c—H42c	109.8 (9)
C13a—C14a—H141a	109.4 (8)	H41c—C4c—H42c	109.2 (11)
C13a—C14a—H142a	109.4 (9)	C4c—C5c—C6c	112.5 (3)
C15a—C14a—H141a	109.3 (9)	C4c—C5c—H51c	108.7 (9)
C15a—C14a—H142a	109.5 (8)	C4c—C5c—H52c	108.8 (9)
H141a—C14a—H142a	109.5 (10)	C6c—C5c—H51c	108.9 (8)
C14a—C15a—C16a	111.2 (3)	C6c—C5c—H52c	108.7 (9)
C14a—C15a—H151a	109.2 (8)	H51c—C5c—H52c	109.1 (11)
C14a—C15a—H152a	109.5 (8)	C5c—C6c—C7c	108.7 (3)
C16a—C15a—H151a	109.0 (8)	C5c—C6c—H61c	109.7 (9)
C16a—C15a—H152a	109.0 (9)	C5c—C6c—H62c	109.7 (9)
H151a—C15a—H152a	108.8 (10)	C7c—C6c—H61c	109.6 (9)
C15a—C16a—H161a	110.1 (9)	C7c—C6c—H62c	109.7 (9)
C15a—C16a—H162a	110.0 (9)	H61c—C6c—H62c	109.4 (11)
C15a—C16a—H163a	108.9 (7)	C6c—C7c—C8c	112.3 (3)
H161a—C16a—H162a	109.3 (10)	C6c—C7c—H71c	108.6 (9)
H161a—C16a—H163a	109.2 (9)	C6c—C7c—H72c	109.3 (9)
H162a—C16a—H163a	109.3 (10)	C8c—C7c—H71c	108.8 (9)
O1a—C1—C2	108.2 (4)	C8c—C7c—H72c	109.0 (8)
O1a—C1—H11	109.6 (9)	H71c—C7c—H72c	108.7 (11)
O1a—C1—H12	110.2 (9)	C7c—C8c—C9c	109.1 (3)
C2—C1—H11	109.6 (8)	C7c—C8c—H81c	109.9 (9)
C2—C1—H12	110.0 (8)	C7c—C8c—H82c	109.3 (9)
H11—C1—H12	109.2 (10)	C9c—C8c—H81c	109.9 (9)
C1—C2—O1b	113.1 (4)	C9c—C8c—H82c	109.1 (9)
C1—C2—C3	111.3 (4)	H81c—C8c—H82c	109.5 (10)
C1—C2—H21	111.7 (9)	C8c—C9c—C10c	111.5 (3)
O1b—C2—C3	97.2 (4)	C8c—C9c—H91c	109.4 (9)
O1b—C2—H21	111.4 (9)	C8c—C9c—H92c	109.1 (8)
C3—C2—H21	111.4 (10)	C10c—C9c—H91c	109.1 (9)
C2—O1b—C1b	114.4 (4)	C10c—C9c—H92c	108.9 (8)
O1b—C1b—C2b	112.4 (3)	H91c—C9c—H92c	108.9 (11)
O1b—C1b—O2b	123.7 (5)	C9c—C10c—C11c	109.7 (3)
C2b—C1b—O2b	123.9 (5)	C9c—C10c—H101c	109.4 (8)
C1b—C2b—C3b	110.4 (3)	C9c—C10c—H102c	109.4 (9)
C1b—C2b—H21b	109.0 (9)	C11c—C10c—H101c	109.5 (8)
C1b—C2b—H22b	109.2 (9)	C11c—C10c—H102c	109.6 (9)
C3b—C2b—H21b	109.4 (9)	H101c—C10c—H102c	109.3 (10)
C3b—C2b—H22b	109.4 (8)	C10c—C11c—C12c	110.8 (3)
H21b—C2b—H22b	109.5 (11)	C10c—C11c—H111c	108.9 (9)
C2b—C3b—C4b	108.6 (3)	C10c—C11c—H112c	109.5 (8)
C2b—C3b—H31b	109.5 (8)	C12c—C11c—H111c	109.2 (9)
C2b—C3b—H32b	109.5 (9)	C12c—C11c—H112c	109.5 (8)
C4b—C3b—H31b	109.8 (9)	H111c—C11c—H112c	108.9 (10)
C4b—C3b—H32b	109.6 (9)	C11c—C12c—C13c	110.4 (3)
H31b—C3b—H32b	109.8 (11)	C11c—C12c—H121c	109.0 (9)
C3b—C4b—C5b	112.9 (3)	C11c—C12c—H122c	109.5 (8)
C3b—C4b—H41b	108.5 (9)	C13c—C12c—H121c	109.1 (9)
C3b—C4b—H42b	108.7 (9)	C13c—C12c—H122c	109.9 (8)
C5b—C4b—H41b	108.6 (8)	H121c—C12c—H122c	108.9 (10)
C5b—C4b—H42b	108.8 (9)	C12c—C13c—C14c	111.0 (3)
H41b—C4b—H42b	109.3 (11)	C12c—C13c—H131c	109.4 (9)
C4b—C5b—C6b	107.9 (3)	C12c—C13c—H132c	109.1 (8)
C4b—C5b—H51b	109.8 (8)	C14c—C13c—H131c	109.4 (9)
C4b—C5b—H52b	109.4 (9)	C14c—C13c—H132c	109.0 (8)
C6b—C5b—H51b	110.1 (9)	H131c—C13c—H132c	108.8 (11)
C6b—C5b—H52b	109.5 (9)	C13c—C14c—C15c	110.5 (3)
H51b—C5b—H52b	110.1 (11)	C13c—C14c—H141c	109.5 (8)
C5b—C6b—C7b	112.6 (3)	C13c—C14c—H142c	108.8 (9)
C5b—C6b—H61b	108.5 (9)	C15c—C14c—H141c	109.9 (8)
C5b—C6b—H62b	109.0 (9)	C15c—C14c—H142c	109.2 (9)
C7b—C6b—H61b	108.7 (8)	H141c—C14c—H142c	108.9 (10)
C7b—C6b—H62b	108.9 (9)	C14c—C15c—C16c	112.0 (3)
H61b—C6b—H62b	109.1 (11)	C14c—C15c—H151c	108.6 (9)
C6b—C7b—C8b	109.2 (3)	C14c—C15c—H152c	108.9 (8)
C6b—C7b—H71b	109.7 (9)	C16c—C15c—H151c	109.1 (9)
C6b—C7b—H72b	109.2 (9)	C16c—C15c—H152c	109.2 (9)
C8b—C7b—H71b	109.8 (9)	H151c—C15c—H152c	109.0 (11)
C8b—C7b—H72b	109.6 (9)	C15c—C16c—C17c	110.8 (3)
H71b—C7b—H72b	109.4 (11)	C15c—C16c—H161c	109.4 (9)
C7b—C8b—C9b	110.5 (3)	C15c—C16c—H162c	109.6 (9)
C7b—C8b—H81b	109.2 (9)	C17c—C16c—H161c	108.7 (8)
C7b—C8b—H82b	109.2 (9)	C17c—C16c—H162c	109.3 (9)
C9b—C8b—H81b	109.3 (9)	H161c—C16c—H162c	109.1 (11)
C9b—C8b—H82b	109.2 (9)	C16c—C17c—C18c	111.3 (3)
H81b—C8b—H82b	109.2 (11)	C16c—C17c—H171c	109.5 (8)
C8b—C9b—C10b	111.6 (3)	C16c—C17c—H172c	109.5 (9)
C8b—C9b—H91b	108.9 (9)	C18c—C17c—H171c	109.1 (9)
C8b—C9b—H92b	109.4 (9)	C18c—C17c—H172c	108.5 (9)
C10b—C9b—H91b	108.7 (9)	H171c—C17c—H172c	108.8 (11)
C10b—C9b—H92b	109.3 (9)	C17c—C18c—H181c	109.3 (9)
H91b—C9b—H92b	108.8 (11)	C17c—C18c—H182c	110.2 (9)
C9b—C10b—C11b	108.3 (3)	C17c—C18c—H183c	109.5 (6)
C9b—C10b—H101b	109.7 (9)	H181c—C18c—H182c	109.5 (11)
C9b—C10b—H102b	109.8 (9)	H181c—C18c—H183c	108.8 (10)
C11b—C10b—H101b	109.8 (9)	H182c—C18c—H183c	109.6 (10)

(PPS-B2-BSTEELCSEAT-E) 1,2-dipalmitoyl-3-stearoylglycerol

Crystal data

C53H102O6	V = 2675.26 (15) Å^3
Mr = 835.39	Z = 2
Triclinic, P1	Dx = 1.037 Mg m^−3
a = 5.4368 (1) Å	Melting point: 339 K
b = 11.9241 (4) Å	Synchrotron radiation, λ = 1.25007 Å
c = 41.9311 (18) Å	T = 250 K
α = 88.183 (4)°	Particle morphology: powder
β = 91.153 (4)°	white
γ = 100.0161 (18)°	cylinder, 2 × 1.5 mm

Data collection

ID31 ESRF Grenoble diffractometer	Data collection mode: transmission
Radiation source: synchrotron, ID31 ESRF	Scan method: continuous
Specimen mounting: capillary	2θmin = 0.502°, 2θmax = 57.978°, 2θstep = 0.004°

Refinement

Least-squares matrix: full	Profile function: CW Profile function number 4 with 27 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) = 268.500 #2(GV) = -0.010 #3(GW) = 0.300 #4(GP) = 0.008 #5(LX) = 0.670 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0026 #11(H/L) = 0.0073 #12(eta) = 0.6098 Peak tails are ignored where the intensity is below 0.0020 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rp = 0.083	517 parameters
Rwp = 0.113	529 restraints
Rexp = 0.030	H-atom parameters constrained
R(F^2) = 0.10765	(Δ/σ)max = 0.49
χ^2 = 18.148	Background function: GSAS Background function number 1 with 13 terms. Shifted Chebyshev function of 1st kind 1: 159.017 2: -83.2668 3: 50.0932 4: -62.4096 5: 71.6870 6: -36.2930 7: -2.34626 8: 2.94884 9: 15.1731 10: -6.06784 11: -7.21349 12: 2.51446 13: -3.408900E-02
14370 data points	Preferred orientation correction: March-Dollase AXIS 1 Ratio= 1.02331 h= 0.000 k= 0.000 l= 1.000 Prefered orientation correction range: Min= 0.93339, Max= 1.03507

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
O1a	0.3399 (11)	−0.1080 (11)	0.55503 (13)	0.0253*
C1a	0.1265 (8)	−0.0953 (9)	0.57105 (11)	0.0253*
C2a	0.1682 (10)	−0.0465 (6)	0.60462 (13)	0.0253*
O2a	−0.0757 (12)	−0.1066 (18)	0.5580 (2)	0.0253*
C3a	−0.0860 (10)	−0.0287 (5)	0.61927 (15)	0.0253*
C4a	−0.0487 (12)	0.0678 (5)	0.64353 (13)	0.0253*
C5a	−0.2197 (12)	0.0439 (5)	0.67244 (13)	0.0253*
C6a	−0.1313 (11)	0.1298 (5)	0.69864 (13)	0.0253*
C7a	−0.3179 (11)	0.1202 (5)	0.72607 (13)	0.0253*
C8a	−0.2300 (11)	0.2081 (5)	0.75156 (13)	0.0253*
C9a	−0.4134 (11)	0.1975 (5)	0.77928 (14)	0.0253*
C10a	−0.3296 (11)	0.2888 (5)	0.80414 (13)	0.0253*
C11a	−0.5099 (12)	0.2770 (5)	0.83236 (13)	0.0253*
C12a	−0.4376 (12)	0.3699 (5)	0.85766 (13)	0.0253*
C13a	−0.6167 (12)	0.3479 (5)	0.88620 (13)	0.0253*
C14a	−0.5709 (11)	0.4395 (5)	0.91193 (14)	0.0253*
C15a	−0.7853 (12)	0.4173 (5)	0.93621 (14)	0.0253*
C16a	−0.7519 (13)	0.5022 (6)	0.96322 (15)	0.0253*
C1	0.3093 (11)	−0.0960 (5)	0.51901 (12)	0.0253*
C2	0.4328 (10)	−0.1723 (5)	0.49786 (12)	0.0253*
O1b	0.2561 (14)	−0.2274 (7)	0.47240 (14)	0.0253*
C1b	0.3302 (15)	−0.2136 (4)	0.44208 (11)	0.0253*
C2b	0.2655 (13)	−0.3178 (5)	0.42255 (13)	0.0253*
O2b	0.451 (2)	−0.1286 (6)	0.4315 (2)	0.0253*
C3b	0.4212 (12)	−0.2933 (5)	0.39244 (13)	0.0253*
C4b	0.3568 (12)	−0.3838 (5)	0.36731 (13)	0.0253*
C5b	0.5165 (13)	−0.3522 (5)	0.33740 (13)	0.0253*
C6b	0.4672 (12)	−0.4457 (5)	0.31210 (13)	0.0253*
C7b	0.6334 (12)	−0.4182 (5)	0.28241 (13)	0.0253*
C8b	0.5988 (12)	−0.5185 (5)	0.25921 (13)	0.0253*
C9b	0.7404 (12)	−0.4925 (5)	0.22772 (13)	0.0253*
C10b	0.6918 (12)	−0.5966 (5)	0.20623 (13)	0.0253*
C11b	0.8397 (12)	−0.5768 (5)	0.17536 (13)	0.0253*
C12b	0.7962 (12)	−0.6801 (5)	0.15363 (13)	0.0253*
C13b	0.9344 (12)	−0.6498 (5)	0.12234 (13)	0.0253*
C14b	0.8905 (12)	−0.7473 (5)	0.09926 (13)	0.0253*
C15b	1.0481 (13)	−0.7139 (5)	0.06989 (13)	0.0253*
C16b	1.0201 (14)	−0.8116 (5)	0.04705 (16)	0.0253*
C3	0.5576 (10)	−0.2517 (5)	0.51767 (17)	0.0253*
O1c	0.3797 (5)	−0.35546 (17)	0.5261 (2)	0.0253*
C1c	0.4803 (10)	−0.4401 (5)	0.53876 (11)	0.0253*
C2c	0.5227 (10)	−0.4188 (6)	0.57345 (13)	0.0253*
O2c	0.6179 (16)	−0.4876 (8)	0.5238 (2)	0.0253*
C3c	0.2805 (10)	−0.4086 (6)	0.59019 (14)	0.0253*
C4c	0.3530 (11)	−0.3345 (6)	0.61909 (13)	0.0253*
C5c	0.1412 (11)	−0.3349 (6)	0.64275 (13)	0.0253*
C6c	0.2407 (11)	−0.2605 (6)	0.67121 (13)	0.0253*
C7c	0.0373 (11)	−0.2571 (6)	0.69559 (13)	0.0253*
C8c	0.1356 (11)	−0.1766 (5)	0.72240 (13)	0.0253*
C9c	−0.0692 (10)	−0.1736 (6)	0.74663 (13)	0.0253*
C10c	0.0342 (10)	−0.1020 (6)	0.77463 (13)	0.0253*
C11c	−0.1737 (10)	−0.0980 (6)	0.79788 (13)	0.0253*
C12c	−0.0697 (10)	−0.0268 (6)	0.82591 (13)	0.0253*
C13c	−0.2754 (10)	−0.0226 (6)	0.84952 (13)	0.0253*
C14c	−0.1643 (10)	0.0454 (6)	0.87799 (13)	0.0253*
C15c	−0.3644 (11)	0.0488 (6)	0.90306 (13)	0.0253*
C16c	−0.2478 (10)	0.1183 (6)	0.93127 (13)	0.0253*
C17c	−0.4423 (11)	0.1249 (6)	0.95652 (13)	0.0253*
C18c	−0.3252 (13)	0.1985 (6)	0.98385 (15)	0.0253*
H161a	−0.579 (3)	0.5108 (17)	0.9724 (4)	0.0507*
H162a	−0.783 (4)	0.5780 (12)	0.9546 (4)	0.0507*
H163a	−0.877 (3)	0.4751 (16)	0.9804 (4)	0.0507*
H151a	−0.796 (4)	0.3391 (12)	0.9459 (4)	0.0507*
H152a	−0.948 (3)	0.4229 (17)	0.9248 (4)	0.0507*
H141a	−0.564 (4)	0.5165 (12)	0.9017 (4)	0.0507*
H142a	−0.407 (3)	0.4368 (17)	0.9232 (4)	0.0507*
H131a	−0.598 (4)	0.2731 (12)	0.8966 (4)	0.0507*
H132a	−0.793 (3)	0.3424 (17)	0.8781 (4)	0.0507*
H121a	−0.446 (4)	0.4453 (12)	0.8476 (4)	0.0507*
H122a	−0.262 (3)	0.3695 (17)	0.8655 (4)	0.0507*
H111a	−0.515 (4)	0.1999 (12)	0.8428 (4)	0.0507*
H112a	−0.681 (3)	0.2823 (16)	0.8236 (4)	0.0507*
H101a	−0.320 (4)	0.3649 (12)	0.7937 (4)	0.0507*
H102a	−0.160 (3)	0.2806 (16)	0.8123 (4)	0.0507*
H91a	−0.418 (4)	0.1228 (13)	0.7908 (6)	0.0507*
H92a	−0.585 (3)	0.2036 (17)	0.7708 (4)	0.0507*
H81a	−0.212 (4)	0.2857 (12)	0.7416 (4)	0.0507*
H82a	−0.063 (3)	0.1963 (16)	0.7601 (4)	0.0507*
H71a	−0.338 (4)	0.0429 (12)	0.7361 (4)	0.0507*
H72a	−0.484 (3)	0.1336 (16)	0.7172 (4)	0.0507*
H61a	−0.106 (4)	0.2083 (12)	0.6891 (4)	0.0507*
H62a	0.033 (3)	0.1149 (16)	0.7074 (4)	0.0507*
H51a	−0.220 (4)	−0.0345 (12)	0.6810 (4)	0.0507*
H52a	−0.393 (3)	0.0517 (16)	0.6654 (4)	0.0507*
H41a	−0.085 (4)	0.1386 (13)	0.6323 (4)	0.0507*
H42a	0.130 (2)	0.0812 (17)	0.6514 (4)	0.0507*
H31a	−0.202 (3)	−0.0087 (16)	0.6018 (4)	0.0507*
H32a	−0.167 (3)	−0.1002 (14)	0.6303 (4)	0.0507*
H21a	0.246 (3)	−0.1012 (14)	0.6187 (4)	0.0507*
H22a	0.290 (3)	0.0276 (14)	0.6036 (5)	0.0507*
H11	0.126 (2)	−0.1090 (15)	0.5139 (4)	0.0507*
H12	0.381 (3)	−0.0148 (13)	0.5132 (4)	0.0507*
H161b	1.085 (4)	−0.8769 (13)	0.0576 (4)	0.0507*
H162b	0.840 (2)	−0.8346 (17)	0.0411 (5)	0.0507*
H163b	1.119 (3)	−0.7864 (17)	0.0275 (4)	0.0507*
H151b	1.228 (2)	−0.6945 (17)	0.0765 (4)	0.0507*
H152b	0.995 (4)	−0.6459 (13)	0.0589 (4)	0.0507*
H141b	0.710 (2)	−0.7638 (17)	0.0927 (4)	0.0507*
H142b	0.939 (4)	−0.8162 (12)	0.1096 (4)	0.0507*
H131b	1.116 (2)	−0.6316 (17)	0.1271 (4)	0.0507*
H132b	0.881 (4)	−0.5823 (13)	0.1118 (4)	0.0507*
H121b	0.614 (2)	−0.7055 (17)	0.1493 (5)	0.0507*
H122b	0.865 (3)	−0.7433 (13)	0.1644 (4)	0.0507*
H111b	0.803 (4)	−0.5084 (13)	0.1636 (4)	0.0507*
H112b	1.019 (2)	−0.5637 (17)	0.1817 (4)	0.0507*
H101b	0.741 (3)	−0.6625 (13)	0.2179 (4)	0.0507*
H102b	0.511 (2)	−0.6141 (17)	0.2011 (4)	0.0507*
H91b	0.923 (2)	−0.4751 (17)	0.2328 (5)	0.0507*
H92b	0.691 (4)	−0.4257 (13)	0.2163 (4)	0.0507*
H81b	0.418 (2)	−0.5411 (17)	0.2541 (4)	0.0507*
H82b	0.662 (3)	−0.5833 (13)	0.2701 (4)	0.0507*
H71b	0.813 (2)	−0.4038 (17)	0.2898 (4)	0.0507*
H72b	0.595 (4)	−0.3482 (13)	0.2711 (4)	0.0507*
H61b	0.288 (3)	−0.4528 (17)	0.3048 (4)	0.0507*
H62b	0.494 (4)	−0.5192 (12)	0.3220 (4)	0.0507*
H51b	0.698 (3)	−0.3403 (17)	0.3441 (4)	0.0507*
H52b	0.478 (4)	−0.2792 (12)	0.3277 (4)	0.0507*
H41b	0.386 (4)	−0.4584 (12)	0.3767 (4)	0.0507*
H42b	0.177 (3)	−0.3889 (17)	0.3613 (4)	0.0507*
H31b	0.395 (4)	−0.2184 (12)	0.3830 (4)	0.0507*
H32b	0.602 (3)	−0.2882 (17)	0.3989 (4)	0.0507*
H21b	0.308 (4)	−0.3855 (13)	0.4345 (4)	0.0507*
H22b	0.084 (2)	−0.3304 (17)	0.4169 (5)	0.0507*
H21	0.570 (3)	−0.1224 (16)	0.4862 (4)	0.0507*
H181c	−0.185 (3)	0.1646 (14)	0.9941 (4)	0.0507*
H182c	−0.258 (3)	0.2770 (13)	0.9755 (4)	0.0507*
H183c	−0.455 (3)	0.2026 (15)	1.0004 (4)	0.0507*
H171c	−0.508 (3)	0.0460 (13)	0.9651 (4)	0.0507*
H172c	−0.584 (3)	0.1582 (15)	0.9467 (4)	0.0507*
H161c	−0.176 (3)	0.1967 (13)	0.9236 (4)	0.0507*
H162c	−0.111 (3)	0.0817 (14)	0.9410 (4)	0.0507*
H151c	−0.432 (3)	−0.0307 (13)	0.9109 (4)	0.0507*
H152c	−0.506 (3)	0.0836 (14)	0.8934 (4)	0.0507*
H141c	−0.094 (3)	0.1238 (13)	0.8706 (4)	0.0507*
H142c	−0.026 (3)	0.0096 (14)	0.8876 (4)	0.0507*
H131c	−0.348 (3)	−0.1017 (13)	0.8568 (4)	0.0507*
H132c	−0.410 (3)	0.0137 (14)	0.8390 (4)	0.0507*
H121c	−0.001 (3)	0.0515 (13)	0.8182 (4)	0.0507*
H122c	0.066 (3)	−0.0604 (14)	0.8366 (4)	0.0507*
H111c	−0.240 (3)	−0.1771 (13)	0.8057 (4)	0.0507*
H112c	−0.312 (3)	−0.0652 (15)	0.7872 (4)	0.0507*
H101c	0.104 (3)	−0.0237 (13)	0.7669 (4)	0.0507*
H102c	0.169 (3)	−0.1352 (14)	0.7857 (4)	0.0507*
H91c	−0.132 (3)	−0.2524 (13)	0.7548 (4)	0.0507*
H92c	−0.211 (3)	−0.1419 (15)	0.7365 (4)	0.0507*
H81c	0.190 (3)	−0.0985 (13)	0.7131 (4)	0.0507*
H82c	0.283 (3)	−0.2017 (15)	0.7331 (4)	0.0507*
H71c	−0.017 (3)	−0.3356 (13)	0.7049 (4)	0.0507*
H72c	−0.110 (3)	−0.2309 (15)	0.6849 (4)	0.0507*
H61c	0.304 (3)	−0.1814 (13)	0.6633 (4)	0.0507*
H62c	0.385 (3)	−0.2903 (15)	0.6819 (4)	0.0507*
H51c	0.079 (3)	−0.4146 (13)	0.6507 (4)	0.0507*
H52c	−0.002 (3)	−0.3044 (15)	0.6318 (4)	0.0507*
H41c	0.411 (3)	−0.2547 (13)	0.6111 (4)	0.0507*
H42c	0.498 (3)	−0.3613 (15)	0.6305 (4)	0.0507*
H31c	0.166 (3)	−0.3734 (15)	0.5754 (4)	0.0507*
H32c	0.194 (3)	−0.4860 (13)	0.5972 (4)	0.0507*
H21c	0.599 (3)	−0.4824 (13)	0.5835 (4)	0.0507*
H22c	0.645 (3)	−0.3468 (14)	0.5760 (5)	0.0507*
H31	0.630 (3)	−0.2126 (15)	0.5373 (4)	0.0507*
H32	0.693 (3)	−0.2731 (15)	0.5047 (4)	0.0507*

Geometric parameters (Å, º)

O1a—C1a	1.385 (8)	C4c—H41c	0.998 (16)
O1a—C1	1.521 (7)	C4c—H42c	1.009 (17)
C1a—O1a	1.385 (8)	C5c—C4c	1.534 (8)
C1a—C2a	1.538 (8)	C5c—C6c	1.542 (8)
C1a—O2a	1.206 (8)	C5c—H51c	1.001 (16)
C2a—C1a	1.538 (8)	C5c—H52c	1.009 (17)
C2a—C3a	1.574 (8)	C6c—C5c	1.542 (8)
C2a—H21a	1.005 (18)	C6c—C7c	1.528 (8)
C2a—H22a	1.007 (16)	C6c—H61c	0.996 (16)
O2a—C1a	1.206 (8)	C6c—H62c	1.006 (17)
C3a—C2a	1.574 (8)	C7c—C6c	1.528 (8)
C3a—C4a	1.544 (8)	C7c—C8c	1.528 (8)
C3a—H31a	1.009 (17)	C7c—H71c	1.001 (16)
C3a—H32a	0.995 (16)	C7c—H72c	1.002 (17)
C4a—C3a	1.544 (8)	C8c—C7c	1.528 (8)
C4a—C5a	1.532 (8)	C8c—C9c	1.528 (8)
C4a—H41a	1.001 (17)	C8c—H81c	0.995 (16)
C4a—H42a	1.005 (15)	C8c—H82c	0.998 (17)
C5a—C4a	1.532 (8)	C9c—C8c	1.528 (8)
C5a—C6a	1.538 (8)	C9c—C10c	1.515 (8)
C5a—H51a	0.991 (16)	C9c—H91c	0.995 (16)
C5a—H52a	1.002 (16)	C9c—H92c	0.997 (17)
C6a—C5a	1.538 (8)	C10c—C9c	1.515 (8)
C6a—C7a	1.537 (8)	C10c—C11c	1.515 (8)
C6a—H61a	0.995 (16)	C10c—H101c	0.992 (16)
C6a—H62a	1.001 (16)	C10c—H102c	0.994 (18)
C7a—C6a	1.537 (8)	C11c—C10c	1.515 (8)
C7a—C8a	1.532 (8)	C11c—C12c	1.514 (8)
C7a—H71a	0.992 (16)	C11c—H111c	0.996 (16)
C7a—H72a	1.004 (16)	C11c—H112c	0.997 (17)
C8a—C7a	1.532 (8)	C12c—C11c	1.514 (8)
C8a—C9a	1.534 (8)	C12c—C13c	1.517 (8)
C8a—H81a	0.993 (16)	C12c—H121c	0.990 (16)
C8a—H82a	0.998 (16)	C12c—H122c	0.992 (18)
C9a—C8a	1.534 (8)	C13c—C12c	1.517 (8)
C9a—C10a	1.536 (8)	C13c—C14c	1.519 (8)
C9a—H91a	0.998 (18)	C13c—H131c	0.998 (16)
C9a—H92a	1.004 (16)	C13c—H132c	1.001 (18)
C10a—C9a	1.536 (8)	C14c—C13c	1.519 (8)
C10a—C11a	1.540 (8)	C14c—C15c	1.535 (8)
C10a—H101a	0.988 (16)	C14c—H141c	0.990 (16)
C10a—H102a	0.996 (16)	C14c—H142c	0.998 (18)
C11a—C10a	1.540 (8)	C15c—C14c	1.535 (8)
C11a—C12a	1.553 (8)	C15c—C16c	1.529 (8)
C11a—H111a	1.002 (16)	C15c—H151c	1.004 (16)
C11a—H112a	1.006 (16)	C15c—H152c	1.007 (18)
C12a—C11a	1.553 (8)	C16c—C15c	1.529 (8)
C12a—C13a	1.545 (8)	C16c—C17c	1.525 (8)
C12a—H121a	0.989 (16)	C16c—H161c	0.995 (16)
C12a—H122a	1.004 (15)	C16c—H162c	1.000 (18)
C13a—C12a	1.545 (8)	C17c—C16c	1.525 (8)
C13a—C14a	1.545 (8)	C17c—C18c	1.526 (8)
C13a—H131a	1.001 (17)	C17c—H171c	1.003 (16)
C13a—H132a	1.005 (15)	C17c—H172c	1.004 (18)
C14a—C13a	1.545 (8)	C18c—C17c	1.526 (8)
C14a—C15a	1.545 (8)	C18c—H181c	1.004 (18)
C14a—H141a	0.996 (16)	C18c—H182c	1.000 (16)
C14a—H142a	1.007 (16)	C18c—H183c	1.009 (17)
C15a—C14a	1.545 (8)	H161a—C16a	0.998 (15)
C15a—C16a	1.530 (9)	H162a—C16a	1.002 (17)
C15a—H151a	0.998 (16)	H163a—C16a	1.005 (16)
C15a—H152a	1.007 (16)	H151a—C15a	0.998 (16)
C16a—C15a	1.530 (9)	H152a—C15a	1.007 (16)
C16a—H161a	0.998 (15)	H141a—C14a	0.996 (16)
C16a—H162a	1.002 (17)	H142a—C14a	1.007 (16)
C16a—H163a	1.005 (16)	H131a—C13a	1.001 (17)
C1—O1a	1.521 (7)	H132a—C13a	1.005 (15)
C1—C2	1.533 (8)	H121a—C12a	0.989 (16)
C1—H11	1.003 (14)	H122a—C12a	1.004 (15)
C1—H12	1.003 (15)	H111a—C11a	1.002 (16)
C2—C1	1.533 (8)	H112a—C11a	1.006 (16)
C2—O1b	1.509 (8)	H101a—C10a	0.988 (16)
C2—C3	1.483 (8)	H102a—C10a	0.996 (16)
C2—H21	0.994 (16)	H91a—C9a	0.998 (18)
O1b—C2	1.509 (8)	H92a—C9a	1.004 (16)
O1b—C1b	1.338 (8)	H81a—C8a	0.993 (16)
C1b—O1b	1.338 (8)	H82a—C8a	0.998 (16)
C1b—C2b	1.496 (7)	H71a—C7a	0.992 (16)
C1b—O2b	1.185 (9)	H72a—C7a	1.004 (16)
C2b—C1b	1.496 (7)	H61a—C6a	0.995 (16)
C2b—C3b	1.526 (8)	H62a—C6a	1.001 (16)
C2b—H21b	0.997 (17)	H51a—C5a	0.991 (16)
C2b—H22b	0.998 (15)	H52a—C5a	1.002 (16)
O2b—C1b	1.185 (9)	H41a—C4a	1.001 (17)
C3b—C2b	1.526 (8)	H42a—C4a	1.005 (15)
C3b—C4b	1.524 (8)	H31a—C3a	1.009 (17)
C3b—H31b	0.999 (17)	H32a—C3a	0.995 (16)
C3b—H32b	1.005 (15)	H21a—C2a	1.005 (18)
C4b—C3b	1.524 (8)	H22a—C2a	1.007 (16)
C4b—C5b	1.539 (8)	H11—C1	1.003 (14)
C4b—H41b	0.999 (17)	H12—C1	1.003 (15)
C4b—H42b	0.999 (15)	H161b—C16b	0.996 (18)
C5b—C4b	1.539 (8)	H162b—C16b	0.997 (15)
C5b—C6b	1.549 (8)	H163b—C16b	1.000 (16)
C5b—H51b	1.008 (15)	H151b—C15b	1.001 (15)
C5b—H52b	1.002 (17)	H152b—C15b	1.002 (17)
C6b—C5b	1.549 (8)	H141b—C14b	1.000 (15)
C6b—C7b	1.546 (8)	H142b—C14b	0.990 (17)
C6b—H61b	1.007 (15)	H131b—C13b	0.992 (14)
C6b—H62b	0.991 (17)	H132b—C13b	0.991 (17)
C7b—C6b	1.546 (8)	H121b—C12b	0.998 (14)
C7b—C8b	1.549 (8)	H122b—C12b	0.992 (18)
C7b—H71b	1.005 (15)	H111b—C11b	0.987 (17)
C7b—H72b	1.001 (17)	H112b—C11b	0.993 (15)
C8b—C7b	1.549 (8)	H101b—C10b	0.985 (17)
C8b—C9b	1.538 (8)	H102b—C10b	0.991 (14)
C8b—H81b	0.996 (14)	H91b—C9b	0.995 (14)
C8b—H82b	0.993 (17)	H92b—C9b	0.991 (17)
C9b—C8b	1.538 (8)	H81b—C8b	0.996 (14)
C9b—C10b	1.539 (8)	H82b—C8b	0.993 (17)
C9b—H91b	0.995 (14)	H71b—C7b	1.005 (15)
C9b—H92b	0.991 (17)	H72b—C7b	1.001 (17)
C10b—C9b	1.539 (8)	H61b—C6b	1.007 (15)
C10b—C11b	1.528 (8)	H62b—C6b	0.991 (17)
C10b—H101b	0.985 (17)	H51b—C5b	1.008 (15)
C10b—H102b	0.991 (14)	H52b—C5b	1.002 (17)
C11b—C10b	1.528 (8)	H41b—C4b	0.999 (17)
C11b—C12b	1.537 (8)	H42b—C4b	0.999 (15)
C11b—H111b	0.987 (17)	H31b—C3b	0.999 (17)
C11b—H112b	0.993 (15)	H32b—C3b	1.005 (15)
C12b—C11b	1.537 (8)	H21b—C2b	0.997 (17)
C12b—C13b	1.527 (8)	H22b—C2b	0.998 (15)
C12b—H121b	0.998 (14)	H21—C2	0.994 (16)
C12b—H122b	0.992 (18)	H181c—C18c	1.004 (18)
C13b—C12b	1.527 (8)	H182c—C18c	1.000 (16)
C13b—C14b	1.520 (8)	H183c—C18c	1.009 (17)
C13b—H131b	0.992 (14)	H171c—C17c	1.003 (16)
C13b—H132b	0.991 (17)	H172c—C17c	1.004 (18)
C14b—C13b	1.520 (8)	H161c—C16c	0.995 (16)
C14b—C15b	1.517 (8)	H162c—C16c	1.000 (18)
C14b—H141b	1.000 (15)	H151c—C15c	1.004 (16)
C14b—H142b	0.990 (17)	H152c—C15c	1.007 (18)
C15b—C14b	1.517 (8)	H141c—C14c	0.990 (16)
C15b—C16b	1.516 (8)	H142c—C14c	0.998 (18)
C15b—H151b	1.001 (15)	H131c—C13c	0.998 (16)
C15b—H152b	1.002 (17)	H132c—C13c	1.001 (18)
C16b—C15b	1.516 (8)	H121c—C12c	0.990 (16)
C16b—H161b	0.996 (18)	H122c—C12c	0.992 (18)
C16b—H162b	0.997 (15)	H111c—C11c	0.996 (16)
C16b—H163b	1.000 (16)	H112c—C11c	0.997 (17)
C3—C2	1.483 (8)	H101c—C10c	0.992 (16)
C3—O1c	1.470 (6)	H102c—C10c	0.994 (18)
C3—H31	0.997 (17)	H91c—C9c	0.995 (16)
C3—H32	0.998 (18)	H92c—C9c	0.997 (17)
O1c—C3	1.470 (6)	H81c—C8c	0.995 (16)
O1c—C1c	1.321 (7)	H82c—C8c	0.998 (17)
C1c—O1c	1.321 (7)	H71c—C7c	1.001 (16)
C1c—C2c	1.491 (7)	H72c—C7c	1.002 (17)
C1c—O2c	1.209 (11)	H61c—C6c	0.996 (16)
C2c—C1c	1.491 (7)	H62c—C6c	1.006 (17)
C2c—C3c	1.529 (8)	H51c—C5c	1.001 (16)
C2c—H21c	1.003 (18)	H52c—C5c	1.009 (17)
C2c—H22c	0.996 (16)	H41c—C4c	0.998 (16)
O2c—C1c	1.209 (11)	H42c—C4c	1.009 (17)
C3c—C2c	1.529 (8)	H31c—C3c	1.002 (18)
C3c—C4c	1.527 (8)	H32c—C3c	0.998 (16)
C3c—H31c	1.002 (18)	H21c—C2c	1.003 (18)
C3c—H32c	0.998 (16)	H22c—C2c	0.996 (16)
C4c—C3c	1.527 (8)	H31—C3	0.997 (17)
C4c—C5c	1.534 (8)	H32—C3	0.998 (18)
C1a—O1a—C1	112.4 (5)	C10b—C9b—H92b	109.8 (11)
O1a—C1a—C2a	115.9 (4)	H91b—C9b—H92b	108.8 (16)
O1a—C1a—O2a	122.0 (7)	C9b—C10b—C11b	112.4 (4)
C2a—C1a—O2a	121.3 (8)	C9b—C10b—H101b	109.1 (11)
C1a—C2a—C3a	110.9 (4)	C9b—C10b—H102b	108.6 (13)
C1a—C2a—H21a	108.8 (12)	C11b—C10b—H101b	108.0 (12)
C1a—C2a—H22a	109.7 (12)	C11b—C10b—H102b	109.6 (12)
C3a—C2a—H21a	109.5 (11)	H101b—C10b—H102b	109.0 (16)
C3a—C2a—H22a	110.4 (12)	C10b—C11b—C12b	113.4 (4)
H21a—C2a—H22a	107.5 (14)	C10b—C11b—H111b	110.6 (12)
C2a—C3a—C4a	112.1 (5)	C10b—C11b—H112b	106.7 (12)
C2a—C3a—H31a	110.0 (10)	C12b—C11b—H111b	110.3 (11)
C2a—C3a—H32a	109.8 (12)	C12b—C11b—H112b	106.9 (13)
C4a—C3a—H31a	108.2 (12)	H111b—C11b—H112b	108.8 (16)
C4a—C3a—H32a	108.3 (11)	C11b—C12b—C13b	109.9 (4)
H31a—C3a—H32a	108.4 (14)	C11b—C12b—H121b	110.8 (13)
C3a—C4a—C5a	114.0 (5)	C11b—C12b—H122b	108.7 (11)
C3a—C4a—H41a	108.0 (11)	C13b—C12b—H121b	110.2 (12)
C3a—C4a—H42a	109.3 (13)	C13b—C12b—H122b	108.0 (12)
C5a—C4a—H41a	107.8 (12)	H121b—C12b—H122b	109.1 (15)
C5a—C4a—H42a	108.4 (11)	C12b—C13b—C14b	112.4 (4)
H41a—C4a—H42a	109.2 (16)	C12b—C13b—H131b	108.7 (12)
C4a—C5a—C6a	110.4 (5)	C12b—C13b—H132b	110.3 (12)
C4a—C5a—H51a	110.1 (12)	C14b—C13b—H131b	108.0 (13)
C4a—C5a—H52a	108.4 (11)	C14b—C13b—H132b	108.6 (11)
C6a—C5a—H51a	109.5 (11)	H131b—C13b—H132b	108.8 (16)
C6a—C5a—H52a	109.1 (12)	C13b—C14b—C15b	109.2 (4)
H51a—C5a—H52a	109.2 (16)	C13b—C14b—H141b	109.9 (13)
C5a—C6a—C7a	112.2 (5)	C13b—C14b—H142b	109.7 (11)
C5a—C6a—H61a	109.3 (11)	C15b—C14b—H141b	109.2 (12)
C5a—C6a—H62a	108.6 (12)	C15b—C14b—H142b	109.4 (12)
C7a—C6a—H61a	109.6 (12)	H141b—C14b—H142b	109.6 (16)
C7a—C6a—H62a	108.8 (11)	C14b—C15b—C16b	110.7 (5)
H61a—C6a—H62a	108.3 (15)	C14b—C15b—H151b	109.2 (12)
C6a—C7a—C8a	111.5 (5)	C14b—C15b—H152b	109.6 (12)
C6a—C7a—H71a	109.7 (12)	C16b—C15b—H151b	108.4 (13)
C6a—C7a—H72a	109.0 (11)	C16b—C15b—H152b	109.6 (11)
C8a—C7a—H71a	108.8 (11)	H151b—C15b—H152b	109.4 (16)
C8a—C7a—H72a	108.7 (12)	C15b—C16b—H161b	109.2 (11)
H71a—C7a—H72a	109.2 (15)	C15b—C16b—H162b	109.3 (13)
C7a—C8a—C9a	111.7 (5)	C15b—C16b—H163b	109.3 (12)
C7a—C8a—H81a	109.0 (11)	H161b—C16b—H162b	110.2 (16)
C7a—C8a—H82a	109.0 (12)	H161b—C16b—H163b	109.1 (16)
C9a—C8a—H81a	109.6 (12)	H162b—C16b—H163b	109.6 (15)
C9a—C8a—H82a	108.9 (11)	C2—C3—O1c	110.5 (4)
H81a—C8a—H82a	108.6 (15)	C2—C3—H31	109.2 (12)
C8a—C9a—C10a	111.5 (5)	C2—C3—H32	107.5 (11)
C8a—C9a—H91a	109.9 (13)	O1c—C3—H31	110.6 (11)
C8a—C9a—H92a	109.5 (11)	O1c—C3—H32	108.8 (11)
C10a—C9a—H91a	105.8 (14)	H31—C3—H32	110.2 (14)
C10a—C9a—H92a	110.3 (12)	C3—O1c—C1c	115.3 (4)
H91a—C9a—H92a	109.8 (15)	O1c—C1c—C2c	107.6 (6)
C9a—C10a—C11a	111.8 (5)	O1c—C1c—O2c	121.9 (6)
C9a—C10a—H101a	109.0 (11)	C2c—C1c—O2c	121.6 (6)
C9a—C10a—H102a	108.7 (12)	C1c—C2c—C3c	111.8 (4)
C11a—C10a—H101a	109.7 (12)	C1c—C2c—H21c	108.7 (12)
C11a—C10a—H102a	109.0 (11)	C1c—C2c—H22c	109.0 (12)
H101a—C10a—H102a	108.7 (15)	C3c—C2c—H21c	110.5 (11)
C10a—C11a—C12a	113.7 (5)	C3c—C2c—H22c	109.0 (12)
C10a—C11a—H111a	108.5 (12)	H21c—C2c—H22c	107.7 (14)
C10a—C11a—H112a	108.0 (11)	C2c—C3c—C4c	107.0 (4)
C12a—C11a—H111a	109.3 (11)	C2c—C3c—H31c	110.6 (11)
C12a—C11a—H112a	108.6 (12)	C2c—C3c—H32c	109.4 (12)
H111a—C11a—H112a	108.6 (15)	C4c—C3c—H31c	110.7 (12)
C11a—C12a—C13a	110.7 (4)	C4c—C3c—H32c	110.1 (12)
C11a—C12a—H121a	109.0 (11)	H31c—C3c—H32c	108.9 (14)
C11a—C12a—H122a	109.6 (12)	C3c—C4c—C5c	114.5 (4)
C13a—C12a—H121a	109.6 (12)	C3c—C4c—H41c	107.8 (11)
C13a—C12a—H122a	109.2 (11)	C3c—C4c—H42c	108.3 (12)
H121a—C12a—H122a	108.7 (16)	C5c—C4c—H41c	108.8 (12)
C12a—C13a—C14a	114.9 (5)	C5c—C4c—H42c	109.4 (11)
C12a—C13a—H131a	108.1 (12)	H41c—C4c—H42c	107.9 (14)
C12a—C13a—H132a	109.0 (11)	C4c—C5c—C6c	109.2 (4)
C14a—C13a—H131a	107.9 (11)	C4c—C5c—H51c	109.7 (12)
C14a—C13a—H132a	108.3 (12)	C4c—C5c—H52c	109.8 (11)
H131a—C13a—H132a	108.4 (16)	C6c—C5c—H51c	109.3 (12)
C13a—C14a—C15a	109.5 (4)	C6c—C5c—H52c	110.2 (12)
C13a—C14a—H141a	109.8 (11)	H51c—C5c—H52c	108.6 (14)
C13a—C14a—H142a	109.6 (12)	C5c—C6c—C7c	111.7 (4)
C15a—C14a—H141a	109.5 (12)	C5c—C6c—H61c	109.2 (11)
C15a—C14a—H142a	109.9 (11)	C5c—C6c—H62c	110.1 (12)
H141a—C14a—H142a	108.5 (15)	C7c—C6c—H61c	108.7 (12)
C14a—C15a—C16a	113.2 (5)	C7c—C6c—H62c	109.4 (11)
C14a—C15a—H151a	109.3 (12)	H61c—C6c—H62c	107.7 (14)
C14a—C15a—H152a	109.1 (11)	C6c—C7c—C8c	110.7 (4)
C16a—C15a—H151a	108.2 (11)	C6c—C7c—H71c	108.9 (12)
C16a—C15a—H152a	107.9 (12)	C6c—C7c—H72c	109.9 (11)
H151a—C15a—H152a	109.0 (15)	C8c—C7c—H71c	109.1 (11)
C15a—C16a—H161a	110.5 (13)	C8c—C7c—H72c	109.4 (12)
C15a—C16a—H162a	109.2 (12)	H71c—C7c—H72c	108.8 (14)
C15a—C16a—H163a	109.7 (11)	C7c—C8c—C9c	110.3 (4)
H161a—C16a—H162a	109.3 (16)	C7c—C8c—H81c	109.0 (11)
H161a—C16a—H163a	109.7 (14)	C7c—C8c—H82c	110.0 (12)
H162a—C16a—H163a	108.4 (16)	C9c—C8c—H81c	109.0 (12)
O1a—C1—C2	118.5 (6)	C9c—C8c—H82c	110.2 (11)
O1a—C1—H11	107.7 (10)	H81c—C8c—H82c	108.3 (14)
O1a—C1—H12	106.1 (11)	C8c—C9c—C10c	110.3 (4)
C2—C1—H11	108.3 (11)	C8c—C9c—H91c	109.1 (12)
C2—C1—H12	107.6 (10)	C8c—C9c—H92c	110.5 (11)
H11—C1—H12	108.2 (14)	C10c—C9c—H91c	108.1 (11)
C1—C2—O1b	112.1 (5)	C10c—C9c—H92c	109.7 (12)
C1—C2—C3	110.6 (5)	H91c—C9c—H92c	109.1 (14)
C1—C2—H21	107.5 (12)	C9c—C10c—C11c	109.3 (4)
O1b—C2—C3	115.2 (5)	C9c—C10c—H101c	109.5 (11)
O1b—C2—H21	105.5 (11)	C9c—C10c—H102c	110.4 (12)
C3—C2—H21	105.3 (11)	C11c—C10c—H101c	109.8 (12)
C2—O1b—C1b	117.8 (6)	C11c—C10c—H102c	109.2 (11)
O1b—C1b—C2b	114.7 (5)	H101c—C10c—H102c	108.6 (14)
O1b—C1b—O2b	123.7 (7)	C10c—C11c—C12c	109.2 (4)
C2b—C1b—O2b	121.4 (6)	C10c—C11c—H111c	108.7 (12)
C1b—C2b—C3b	105.8 (5)	C10c—C11c—H112c	110.5 (11)
C1b—C2b—H21b	110.4 (11)	C12c—C11c—H111c	109.2 (12)
C1b—C2b—H22b	109.6 (13)	C12c—C11c—H112c	110.2 (12)
C3b—C2b—H21b	110.4 (12)	H111c—C11c—H112c	109.1 (14)
C3b—C2b—H22b	110.3 (12)	C11c—C12c—C13c	109.8 (4)
H21b—C2b—H22b	110.3 (15)	C11c—C12c—H121c	109.5 (11)
C2b—C3b—C4b	113.8 (5)	C11c—C12c—H122c	109.7 (12)
C2b—C3b—H31b	108.3 (12)	C13c—C12c—H121c	109.4 (12)
C2b—C3b—H32b	107.9 (11)	C13c—C12c—H122c	109.6 (11)
C4b—C3b—H31b	108.8 (11)	H121c—C12c—H122c	108.8 (14)
C4b—C3b—H32b	108.8 (13)	C12c—C13c—C14c	108.8 (4)
H31b—C3b—H32b	109.1 (16)	C12c—C13c—H131c	109.5 (12)
C3b—C4b—C5b	110.9 (5)	C12c—C13c—H132c	109.8 (11)
C3b—C4b—H41b	108.7 (11)	C14c—C13c—H131c	109.5 (12)
C3b—C4b—H42b	108.3 (13)	C14c—C13c—H132c	110.4 (12)
C5b—C4b—H41b	110.0 (12)	H131c—C13c—H132c	108.9 (14)
C5b—C4b—H42b	109.1 (11)	C13c—C14c—C15c	110.6 (4)
H41b—C4b—H42b	109.7 (16)	C13c—C14c—H141c	109.0 (12)
C4b—C5b—C6b	112.4 (5)	C13c—C14c—H142c	109.2 (12)
C4b—C5b—H51b	108.5 (11)	C15c—C14c—H141c	109.8 (12)
C4b—C5b—H52b	108.9 (12)	C15c—C14c—H142c	109.8 (11)
C6b—C5b—H51b	109.2 (13)	H141c—C14c—H142c	108.4 (14)
C6b—C5b—H52b	108.9 (11)	C14c—C15c—C16c	109.5 (4)
H51b—C5b—H52b	108.9 (16)	C14c—C15c—H151c	109.6 (12)
C5b—C6b—C7b	113.4 (5)	C14c—C15c—H152c	110.1 (11)
C5b—C6b—H61b	107.8 (13)	C16c—C15c—H151c	108.8 (12)
C5b—C6b—H62b	109.1 (11)	C16c—C15c—H152c	110.1 (12)
C7b—C6b—H61b	108.0 (11)	H151c—C15c—H152c	108.7 (14)
C7b—C6b—H62b	109.5 (12)	C15c—C16c—C17c	110.9 (4)
H61b—C6b—H62b	109.0 (16)	C15c—C16c—H161c	109.4 (11)
C6b—C7b—C8b	112.1 (4)	C15c—C16c—H162c	109.3 (12)
C6b—C7b—H71b	108.2 (11)	C17c—C16c—H161c	109.3 (12)
C6b—C7b—H72b	109.7 (12)	C17c—C16c—H162c	109.2 (11)
C8b—C7b—H71b	107.9 (13)	H161c—C16c—H162c	108.7 (14)
C8b—C7b—H72b	109.8 (11)	C16c—C17c—C18c	110.2 (5)
H71b—C7b—H72b	109.0 (16)	C16c—C17c—H171c	109.1 (12)
C7b—C8b—C9b	114.6 (4)	C16c—C17c—H172c	109.6 (11)
C7b—C8b—H81b	108.8 (13)	C18c—C17c—H171c	109.3 (11)
C7b—C8b—H82b	108.1 (11)	C18c—C17c—H172c	109.7 (12)
C9b—C8b—H81b	108.5 (12)	H171c—C17c—H172c	108.9 (14)
C9b—C8b—H82b	107.3 (12)	C17c—C18c—H181c	109.9 (12)
H81b—C8b—H82b	109.6 (16)	C17c—C18c—H182c	109.6 (12)
C8b—C9b—C10b	110.6 (4)	C17c—C18c—H183c	109.7 (10)
C8b—C9b—H91b	108.3 (12)	H181c—C18c—H182c	109.1 (15)
C8b—C9b—H92b	110.9 (12)	H181c—C18c—H183c	109.0 (15)
C10b—C9b—H91b	108.3 (13)	H182c—C18c—H183c	109.4 (15)

(PPE-B2-1_3-CH1635-B3) 1,2-dipalmitoyl-3-elaidoylglycerol

Crystal data

C53H100O6	Z = 2
Mr = 833.38	Dx = 1.012 Mg m^−3
Triclinic, P1	Melting point: 320 K
a = 5.44640 (12) Å	Synchrotron radiation, λ = 0.79948 Å
b = 12.1806 (6) Å	T = 295 K
c = 41.9396 (17) Å	Particle morphology: powder
α = 89.890 (6)°	white
β = 91.675 (6)°	cylinder, 15 × 1.5 mm
γ = 100.441 (2)°	Specimen preparation: Prepared at 295 K
V = 2735.04 (18) Å^3

Data collection

BM01b ESRF Grenoble diffractometer	Data collection mode: transmission
Radiation source: synchrotron, BM01b ESRF Grenoble	Scan method: continuous
Specimen mounting: capillary	2θmin = 0.534°, 2θmax = 40.504°, 2θstep = 0.005°

Refinement

Least-squares matrix: full	Profile function: CW Profile function number 4 with 27 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) = 1056.970 #2(GV) = -0.251 #3(GW) = 0.001 #4(GP) = 0.000 #5(LX) = 1.257 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = -0.0033 #9(sfec) = 0.00 #10(S/L) = 0.0026 #11(H/L) = 0.0053 #12(eta) = 0.6606 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rp = 0.048	520 parameters
Rwp = 0.068	526 restraints
Rexp = 0.020	H-atom parameters constrained
R(F^2) = 0.06463	(Δ/σ)max = 0.05
χ^2 = 12.390	Background function: GSAS Background function number 1 with 22 terms. Shifted Chebyshev function of 1st kind 1: 1174.88 2: -1037.89 3: 823.059 4: -833.769 5: 878.910 6: -751.170 7: 547.163 8: -414.448 9: 416.998 10: -396.736 11: 332.414 12: -243.729 13: 202.282 14: -176.492 15: 150.275 16: -113.065 17: 75.5307 18: -48.0989 19: 21.0140 20: -22.7474 21: 3.90736 22: 18.2214
7995 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
O1a	0.5266 (4)	0.4242 (5)	0.54037 (4)	0.0253*
C1a	0.6153 (3)	0.4384 (4)	0.57030 (4)	0.0253*
C2a	0.4144 (4)	0.4577 (2)	0.59230 (5)	0.0253*
O2a	0.8217 (4)	0.4275 (6)	0.57891 (10)	0.0253*
C3a	0.5259 (4)	0.5287 (2)	0.62081 (5)	0.0253*
C4a	0.3254 (4)	0.5352 (2)	0.64492 (5)	0.0253*
C5a	0.4320 (4)	0.6082 (2)	0.67329 (5)	0.0253*
C6a	0.2282 (4)	0.6143 (2)	0.69694 (5)	0.0253*
C7a	0.3301 (4)	0.6876 (2)	0.72544 (5)	0.0253*
C8a	0.1255 (4)	0.6891 (2)	0.74934 (5)	0.0253*
C9a	0.2239 (4)	0.7632 (2)	0.77783 (5)	0.0253*
C10a	0.0185 (4)	0.7644 (2)	0.80162 (5)	0.0253*
C11a	0.1154 (4)	0.8384 (2)	0.83017 (5)	0.0253*
C12a	−0.0917 (4)	0.8392 (2)	0.85375 (5)	0.0253*
C13a	0.0018 (4)	0.9117 (2)	0.88276 (5)	0.0253*
C14a	−0.2069 (4)	0.9091 (2)	0.90630 (5)	0.0253*
C15a	−0.1156 (4)	0.9800 (2)	0.93562 (5)	0.0253*
C16a	−0.3286 (4)	0.9795 (3)	0.95834 (6)	0.0253*
C1	0.7032 (4)	0.4077 (2)	0.51571 (5)	0.0253*
C2	0.5762 (4)	0.32378 (15)	0.49160 (4)	0.0253*
O1b	0.7587 (4)	0.2950 (3)	0.46938 (5)	0.0253*
C1b	0.6694 (3)	0.2422 (3)	0.44256 (4)	0.0253*
C2b	0.8691 (4)	0.25006 (18)	0.41834 (5)	0.0253*
O2b	0.4518 (4)	0.2089 (8)	0.43673 (11)	0.0253*
C3b	0.8186 (5)	0.15054 (17)	0.39568 (5)	0.0253*
C4b	0.9578 (5)	0.17883 (17)	0.36492 (5)	0.0253*
C5b	0.9298 (5)	0.07695 (17)	0.34321 (5)	0.0253*
C6b	1.0721 (5)	0.10526 (17)	0.31265 (5)	0.0253*
C7b	1.0464 (5)	0.00218 (17)	0.29143 (4)	0.0253*
C8b	1.1762 (5)	0.02919 (17)	0.25994 (5)	0.0253*
C9b	1.1446 (5)	−0.07530 (17)	0.23919 (4)	0.0253*
C10b	1.2722 (5)	−0.05084 (17)	0.20746 (4)	0.0253*
C11b	1.2354 (5)	−0.15625 (17)	0.18705 (4)	0.0253*
C12b	1.3636 (5)	−0.13371 (17)	0.15528 (4)	0.0253*
C13b	1.3225 (5)	−0.23931 (17)	0.13489 (4)	0.0253*
C14b	1.4440 (5)	−0.21686 (17)	0.10269 (4)	0.0253*
C15b	1.3978 (5)	−0.32230 (17)	0.08229 (5)	0.0253*
C16b	1.5333 (5)	−0.3022 (2)	0.05101 (5)	0.0253*
C3	0.4538 (4)	0.22041 (16)	0.50837 (6)	0.0253*
O1c	0.6463 (4)	0.16860 (18)	0.52459 (7)	0.0253*
C1c	0.5688 (3)	0.07554 (16)	0.54073 (6)	0.0253*
C2c	0.7856 (4)	0.03446 (18)	0.55650 (5)	0.0253*
O2c	0.3551 (4)	0.0294 (4)	0.54185 (17)	0.0253*
C3c	0.8927 (4)	0.1113 (2)	0.58400 (5)	0.0253*
C4c	0.6911 (4)	0.1193 (2)	0.60778 (5)	0.0253*
C5c	0.7996 (4)	0.1922 (2)	0.63603 (5)	0.0253*
C6c	0.5968 (4)	0.1981 (2)	0.65983 (5)	0.0253*
C7c	0.6994 (4)	0.2731 (2)	0.68794 (5)	0.0253*
C8c	0.4921 (4)	0.2796 (2)	0.71101 (5)	0.0253*
C9c	0.5897 (4)	0.3518 (3)	0.73925 (5)	0.0253*
C10c	0.4501 (4)	0.3680 (3)	0.76350 (5)	0.0253*
C11c	0.5473 (4)	0.4400 (2)	0.79180 (5)	0.0253*
C12c	0.3406 (4)	0.4445 (2)	0.81520 (5)	0.0253*
C13c	0.4429 (4)	0.5189 (2)	0.84352 (5)	0.0253*
C14c	0.2436 (4)	0.5222 (2)	0.86806 (5)	0.0253*
C15c	0.3552 (4)	0.5919 (2)	0.89684 (5)	0.0253*
C16c	0.1584 (4)	0.5973 (2)	0.92156 (5)	0.0253*
C17c	0.2748 (4)	0.6650 (2)	0.95043 (5)	0.0253*
C18c	0.0757 (4)	0.6781 (2)	0.97409 (6)	0.0253*
H161a	−0.4672 (9)	1.0093 (5)	0.94718 (17)	0.0507*
H162a	−0.3916 (14)	0.9016 (4)	0.96562 (19)	0.0507*
H163a	−0.2675 (14)	1.0276 (5)	0.97728 (13)	0.0507*
H151a	−0.0492 (14)	1.0583 (4)	0.92897 (19)	0.0507*
H152a	0.0206 (9)	0.9485 (5)	0.94683 (17)	0.0507*
H141a	−0.2675 (14)	0.8304 (4)	0.91314 (19)	0.0507*
H142a	−0.3478 (9)	0.9389 (5)	0.89571 (17)	0.0507*
H131a	0.0613 (15)	0.9903 (4)	0.87577 (19)	0.0507*
H132a	0.1435 (9)	0.8827 (5)	0.89350 (17)	0.0507*
H121a	−0.1549 (14)	0.7610 (4)	0.86088 (19)	0.0507*
H122a	−0.2310 (9)	0.8693 (5)	0.84284 (17)	0.0507*
H111a	0.1772 (14)	0.9162 (4)	0.82269 (19)	0.0507*
H112a	0.2557 (9)	0.8089 (5)	0.84100 (17)	0.0507*
H101a	−0.0426 (14)	0.6865 (4)	0.80916 (19)	0.0507*
H102a	−0.1227 (9)	0.7935 (5)	0.79088 (17)	0.0507*
H91a	0.2859 (14)	0.8408 (4)	0.77033 (19)	0.0507*
H92a	0.3644 (9)	0.7334 (5)	0.78855 (17)	0.0507*
H81a	0.0642 (14)	0.6114 (4)	0.75693 (19)	0.0507*
H82a	−0.0158 (9)	0.7184 (5)	0.73866 (17)	0.0507*
H71a	0.3930 (14)	0.7653 (4)	0.71797 (19)	0.0507*
H72a	0.4704 (9)	0.6572 (5)	0.73598 (17)	0.0507*
H61a	0.1590 (14)	0.5374 (4)	0.70457 (19)	0.0507*
H62a	0.0918 (9)	0.6464 (5)	0.68601 (17)	0.0507*
H51a	0.5018 (14)	0.6850 (4)	0.66570 (18)	0.0507*
H52a	0.5678 (9)	0.5753 (5)	0.68408 (17)	0.0507*
H41a	0.2570 (14)	0.4584 (4)	0.65266 (18)	0.0507*
H42a	0.1878 (9)	0.5674 (5)	0.63433 (17)	0.0507*
H31a	0.6615 (9)	0.4944 (5)	0.63116 (18)	0.0507*
H32a	0.5972 (14)	0.6056 (4)	0.61340 (19)	0.0507*
H21a	0.2940 (10)	0.4968 (5)	0.58039 (16)	0.0507*
H22a	0.3236 (13)	0.3841 (4)	0.60001 (18)	0.0507*
H11	0.7633 (14)	0.4803 (4)	0.50482 (17)	0.0507*
H12	0.8487 (9)	0.3799 (6)	0.52588 (18)	0.0507*
H161b	1.4694 (13)	−0.2421 (4)	0.03874 (16)	0.0507*
H162b	1.7168 (8)	−0.2788 (8)	0.0554 (2)	0.0507*
H163b	1.5029 (15)	−0.3726 (4)	0.03810 (15)	0.0507*
H151b	1.2146 (8)	−0.3443 (8)	0.0775 (2)	0.0507*
H152b	1.4578 (13)	−0.3840 (4)	0.09415 (16)	0.0507*
H141b	1.6281 (8)	−0.1916 (8)	0.1061 (2)	0.0507*
H142b	1.3724 (12)	−0.1571 (4)	0.09132 (17)	0.0507*
H131b	1.1390 (8)	−0.2660 (8)	0.1313 (2)	0.0507*
H132b	1.3956 (12)	−0.2984 (4)	0.14635 (17)	0.0507*
H121b	1.5469 (8)	−0.1084 (8)	0.1594 (2)	0.0507*
H122b	1.2947 (12)	−0.0737 (4)	0.14366 (16)	0.0507*
H111b	1.3069 (12)	−0.2153 (4)	0.19877 (16)	0.0507*
H112b	1.0526 (8)	−0.1830 (8)	0.1829 (2)	0.0507*
H101b	1.2001 (12)	0.0084 (4)	0.19590 (17)	0.0507*
H102b	1.4549 (8)	−0.0241 (8)	0.2116 (2)	0.0507*
H91b	0.9625 (8)	−0.1036 (8)	0.2350 (2)	0.0507*
H92b	1.2192 (12)	−0.1338 (4)	0.25076 (17)	0.0507*
H81b	1.3582 (8)	0.0569 (8)	0.2644 (2)	0.0507*
H82b	1.1030 (12)	0.0883 (4)	0.24851 (17)	0.0507*
H71b	0.8651 (8)	−0.0272 (7)	0.2869 (2)	0.0507*
H72b	1.1227 (12)	−0.0562 (4)	0.30284 (17)	0.0507*
H61b	1.2526 (8)	0.1321 (8)	0.3182 (2)	0.0507*
H62b	1.0039 (13)	0.1653 (4)	0.30098 (16)	0.0507*
H51b	0.7488 (8)	0.0513 (8)	0.3376 (2)	0.0507*
H52b	0.9960 (13)	0.0158 (4)	0.35463 (17)	0.0507*
H41b	0.8894 (13)	0.2395 (4)	0.35356 (17)	0.0507*
H42b	1.1389 (8)	0.2052 (8)	0.3703 (2)	0.0507*
H31b	0.8754 (13)	0.0852 (4)	0.40611 (17)	0.0507*
H32b	0.6353 (8)	0.1315 (8)	0.3906 (2)	0.0507*
H21b	0.8747 (15)	0.3204 (4)	0.40586 (16)	0.0507*
H22b	1.0337 (9)	0.2515 (7)	0.42968 (17)	0.0507*
H21	0.4462 (10)	0.3561 (5)	0.47935 (16)	0.0507*
H181c	−0.0525 (10)	0.7161 (5)	0.96349 (17)	0.0507*
H182c	−0.0059 (13)	0.6030 (4)	0.98180 (19)	0.0507*
H183c	0.1549 (13)	0.7243 (6)	0.99262 (13)	0.0507*
H171c	0.3599 (13)	0.7405 (4)	0.94341 (19)	0.0507*
H172c	0.4003 (10)	0.6255 (5)	0.96115 (17)	0.0507*
H161c	0.0854 (14)	0.5200 (4)	0.92854 (19)	0.0507*
H162c	0.0234 (9)	0.6336 (5)	0.91193 (18)	0.0507*
H151c	0.4255 (14)	0.6692 (4)	0.88969 (19)	0.0507*
H152c	0.4920 (9)	0.5575 (5)	0.90681 (18)	0.0507*
H141c	0.1744 (14)	0.4445 (4)	0.87509 (19)	0.0507*
H142c	0.1063 (9)	0.5565 (5)	0.85817 (18)	0.0507*
H131c	0.5045 (14)	0.5963 (4)	0.83574 (18)	0.0507*
H132c	0.5853 (9)	0.4894 (5)	0.85387 (17)	0.0507*
H121c	0.2736 (14)	0.3674 (4)	0.82286 (19)	0.0507*
H122c	0.2028 (9)	0.4755 (5)	0.80417 (17)	0.0507*
H111c	0.6840 (9)	0.4083 (5)	0.80279 (17)	0.0507*
H112c	0.6156 (14)	0.5172 (4)	0.78434 (19)	0.0507*
H101c	0.2702 (8)	0.3314 (10)	0.7628 (2)	0.0507*
H91c	0.7693 (9)	0.3890 (10)	0.7399 (2)	0.0507*
H81c	0.4218 (14)	0.2028 (4)	0.71858 (19)	0.0507*
H82c	0.3573 (9)	0.3119 (5)	0.69972 (17)	0.0507*
H71c	0.7683 (14)	0.3497 (4)	0.68004 (18)	0.0507*
H72c	0.8354 (9)	0.2418 (5)	0.69923 (17)	0.0507*
H61c	0.5313 (14)	0.1214 (4)	0.66783 (18)	0.0507*
H62c	0.4577 (9)	0.2285 (5)	0.64894 (17)	0.0507*
H51c	0.8685 (14)	0.2690 (4)	0.62834 (18)	0.0507*
H52c	0.9364 (9)	0.1596 (5)	0.64664 (17)	0.0507*
H41c	0.6198 (14)	0.0429 (4)	0.61556 (18)	0.0507*
H42c	0.5556 (9)	0.1526 (5)	0.59702 (17)	0.0507*
H31c	1.0316 (9)	0.0810 (5)	0.59495 (17)	0.0507*
H32c	0.9589 (14)	0.1873 (4)	0.57550 (18)	0.0507*
H21c	0.7284 (15)	−0.0427 (4)	0.56477 (18)	0.0507*
H22c	0.9178 (10)	0.0331 (7)	0.54053 (14)	0.0507*
H31	0.3580 (12)	0.1667 (5)	0.49253 (14)	0.0507*
H32	0.3376 (11)	0.2406 (6)	0.52448 (14)	0.0507*

Geometric parameters (Å, º)

O1a—C1a	1.332 (3)	C4c—C3c	1.521 (3)
O1a—C1	1.471 (3)	C4c—C5c	1.521 (3)
C1a—O1a	1.332 (3)	C4c—H41c	0.999 (6)
C1a—C2a	1.502 (3)	C4c—H42c	1.000 (7)
C1a—O2a	1.201 (4)	C5c—C4c	1.521 (3)
C2a—C1a	1.502 (3)	C5c—C6c	1.521 (3)
C2a—C3a	1.523 (3)	C5c—H51c	1.000 (6)
C2a—H21a	1.000 (7)	C5c—H52c	1.000 (7)
C2a—H22a	1.000 (6)	C6c—C5c	1.521 (3)
O2a—C1a	1.201 (4)	C6c—C7c	1.522 (3)
C3a—C2a	1.523 (3)	C6c—H61c	0.999 (6)
C3a—C4a	1.522 (3)	C6c—H62c	1.000 (7)
C3a—H31a	1.000 (7)	C7c—C6c	1.522 (3)
C3a—H32a	0.999 (6)	C7c—C8c	1.522 (3)
C4a—C3a	1.522 (3)	C7c—H71c	1.000 (6)
C4a—C5a	1.523 (3)	C7c—H72c	1.000 (7)
C4a—H41a	1.000 (6)	C8c—C7c	1.522 (3)
C4a—H42a	1.000 (7)	C8c—C9c	1.502 (3)
C5a—C4a	1.523 (3)	C8c—H81c	1.000 (6)
C5a—C6a	1.522 (3)	C8c—H82c	1.000 (7)
C5a—H51a	0.999 (6)	C9c—C8c	1.502 (3)
C5a—H52a	1.000 (7)	C9c—C10c	1.324 (3)
C6a—C5a	1.522 (3)	C9c—H91c	1.000 (6)
C6a—C7a	1.523 (3)	C10c—C9c	1.324 (3)
C6a—H61a	1.000 (6)	C10c—C11c	1.503 (3)
C6a—H62a	0.999 (7)	C10c—H101c	1.000 (6)
C7a—C6a	1.523 (3)	C11c—C10c	1.503 (3)
C7a—C8a	1.523 (3)	C11c—C12c	1.523 (3)
C7a—H71a	0.999 (6)	C11c—H111c	1.000 (7)
C7a—H72a	1.000 (7)	C11c—H112c	1.000 (6)
C8a—C7a	1.523 (3)	C12c—C11c	1.523 (3)
C8a—C9a	1.523 (3)	C12c—C13c	1.525 (3)
C8a—H81a	1.000 (6)	C12c—H121c	1.000 (6)
C8a—H82a	1.000 (6)	C12c—H122c	1.001 (7)
C9a—C8a	1.523 (3)	C13c—C12c	1.525 (3)
C9a—C10a	1.523 (3)	C13c—C14c	1.523 (3)
C9a—H91a	0.999 (6)	C13c—H131c	1.000 (6)
C9a—H92a	0.999 (7)	C13c—H132c	1.000 (6)
C10a—C9a	1.523 (3)	C14c—C13c	1.523 (3)
C10a—C11a	1.524 (3)	C14c—C15c	1.524 (3)
C10a—H101a	1.000 (6)	C14c—H141c	1.000 (6)
C10a—H102a	1.000 (6)	C14c—H142c	1.000 (7)
C11a—C10a	1.524 (3)	C15c—C14c	1.524 (3)
C11a—C12a	1.523 (3)	C15c—C16c	1.523 (3)
C11a—H111a	1.000 (6)	C15c—H151c	0.999 (6)
C11a—H112a	0.999 (7)	C15c—H152c	1.000 (7)
C12a—C11a	1.523 (3)	C16c—C15c	1.523 (3)
C12a—C13a	1.525 (3)	C16c—C17c	1.522 (3)
C12a—H121a	1.000 (6)	C16c—H161c	1.000 (6)
C12a—H122a	1.000 (7)	C16c—H162c	0.999 (7)
C13a—C12a	1.525 (3)	C17c—C16c	1.522 (3)
C13a—C14a	1.524 (3)	C17c—C18c	1.521 (3)
C13a—H131a	1.000 (6)	C17c—H171c	1.000 (6)
C13a—H132a	1.000 (6)	C17c—H172c	1.001 (7)
C14a—C13a	1.524 (3)	C18c—C17c	1.521 (3)
C14a—C15a	1.522 (3)	C18c—H181c	0.999 (7)
C14a—H141a	1.000 (6)	C18c—H182c	1.000 (6)
C14a—H142a	0.999 (6)	C18c—H183c	1.000 (6)
C15a—C14a	1.522 (3)	H161a—C16a	0.999 (7)
C15a—C16a	1.522 (3)	H162a—C16a	1.000 (6)
C15a—H151a	1.000 (6)	H163a—C16a	1.001 (6)
C15a—H152a	1.001 (7)	H151a—C15a	1.000 (6)
C16a—C15a	1.522 (3)	H152a—C15a	1.001 (7)
C16a—H161a	0.999 (7)	H141a—C14a	1.000 (6)
C16a—H162a	1.000 (6)	H142a—C14a	0.999 (6)
C16a—H163a	1.001 (6)	H131a—C13a	1.000 (6)
C1—O1a	1.471 (3)	H132a—C13a	1.000 (6)
C1—C2	1.501 (3)	H121a—C12a	1.000 (6)
C1—H11	1.000 (6)	H122a—C12a	1.000 (7)
C1—H12	1.000 (6)	H111a—C11a	1.000 (6)
C2—C1	1.501 (3)	H112a—C11a	0.999 (7)
C2—O1b	1.470 (3)	H101a—C10a	1.000 (6)
C2—C3	1.498 (3)	H102a—C10a	1.000 (6)
C2—H21	1.000 (7)	H91a—C9a	0.999 (6)
O1b—C2	1.470 (3)	H92a—C9a	0.999 (7)
O1b—C1b	1.332 (3)	H81a—C8a	1.000 (6)
C1b—O1b	1.332 (3)	H82a—C8a	1.000 (6)
C1b—C2b	1.500 (3)	H71a—C7a	0.999 (6)
C1b—O2b	1.199 (3)	H72a—C7a	1.000 (7)
C2b—C1b	1.500 (3)	H61a—C6a	1.000 (6)
C2b—C3b	1.522 (3)	H62a—C6a	0.999 (7)
C2b—H21b	1.000 (6)	H51a—C5a	0.999 (6)
C2b—H22b	1.000 (6)	H52a—C5a	1.000 (7)
O2b—C1b	1.199 (3)	H41a—C4a	1.000 (6)
C3b—C2b	1.522 (3)	H42a—C4a	1.000 (7)
C3b—C4b	1.523 (3)	H31a—C3a	1.000 (7)
C3b—H31b	1.000 (6)	H32a—C3a	0.999 (6)
C3b—H32b	1.000 (5)	H21a—C2a	1.000 (7)
C4b—C3b	1.523 (3)	H22a—C2a	1.000 (6)
C4b—C5b	1.523 (3)	H11—C1	1.000 (6)
C4b—H41b	1.000 (7)	H12—C1	1.000 (6)
C4b—H42b	0.999 (5)	H161b—C16b	1.001 (7)
C5b—C4b	1.523 (3)	H162b—C16b	1.000 (5)
C5b—C6b	1.524 (3)	H163b—C16b	1.001 (6)
C5b—H51b	1.000 (5)	H151b—C15b	1.000 (5)
C5b—H52b	1.000 (7)	H152b—C15b	0.999 (7)
C6b—C5b	1.524 (3)	H141b—C14b	1.000 (5)
C6b—C7b	1.524 (3)	H142b—C14b	1.000 (7)
C6b—H61b	0.999 (5)	H131b—C13b	1.000 (5)
C6b—H62b	1.000 (7)	H132b—C13b	1.000 (7)
C7b—C6b	1.524 (3)	H121b—C12b	1.000 (5)
C7b—C8b	1.524 (3)	H122b—C12b	1.000 (7)
C7b—H71b	1.000 (5)	H111b—C11b	1.000 (7)
C7b—H72b	1.000 (7)	H112b—C11b	1.000 (5)
C8b—C7b	1.524 (3)	H101b—C10b	1.000 (7)
C8b—C9b	1.524 (3)	H102b—C10b	1.000 (5)
C8b—H81b	1.000 (5)	H91b—C9b	1.000 (5)
C8b—H82b	0.999 (7)	H92b—C9b	1.000 (7)
C9b—C8b	1.524 (3)	H81b—C8b	1.000 (5)
C9b—C10b	1.523 (3)	H82b—C8b	0.999 (7)
C9b—H91b	1.000 (5)	H71b—C7b	1.000 (5)
C9b—H92b	1.000 (7)	H72b—C7b	1.000 (7)
C10b—C9b	1.523 (3)	H61b—C6b	0.999 (5)
C10b—C11b	1.524 (3)	H62b—C6b	1.000 (7)
C10b—H101b	1.000 (7)	H51b—C5b	1.000 (5)
C10b—H102b	1.000 (5)	H52b—C5b	1.000 (7)
C11b—C10b	1.524 (3)	H41b—C4b	1.000 (7)
C11b—C12b	1.523 (3)	H42b—C4b	0.999 (5)
C11b—H111b	1.000 (7)	H31b—C3b	1.000 (6)
C11b—H112b	1.000 (5)	H32b—C3b	1.000 (5)
C12b—C11b	1.523 (3)	H21b—C2b	1.000 (6)
C12b—C13b	1.525 (3)	H22b—C2b	1.000 (6)
C12b—H121b	1.000 (5)	H21—C2	1.000 (7)
C12b—H122b	1.000 (7)	H181c—C18c	0.999 (7)
C13b—C12b	1.525 (3)	H182c—C18c	1.000 (6)
C13b—C14b	1.524 (3)	H183c—C18c	1.000 (6)
C13b—H131b	1.000 (5)	H171c—C17c	1.000 (6)
C13b—H132b	1.000 (7)	H172c—C17c	1.001 (7)
C14b—C13b	1.524 (3)	H161c—C16c	1.000 (6)
C14b—C15b	1.523 (3)	H162c—C16c	0.999 (7)
C14b—H141b	1.000 (5)	H151c—C15c	0.999 (6)
C14b—H142b	1.000 (7)	H152c—C15c	1.000 (7)
C15b—C14b	1.523 (3)	H141c—C14c	1.000 (6)
C15b—C16b	1.522 (3)	H142c—C14c	1.000 (7)
C15b—H151b	1.000 (5)	H131c—C13c	1.000 (6)
C15b—H152b	0.999 (7)	H132c—C13c	1.000 (6)
C16b—C15b	1.522 (3)	H121c—C12c	1.000 (6)
C16b—H161b	1.001 (7)	H122c—C12c	1.001 (7)
C16b—H162b	1.000 (5)	H111c—C11c	1.000 (7)
C16b—H163b	1.001 (6)	H112c—C11c	1.000 (6)
C3—C2	1.498 (3)	H101c—C10c	1.000 (6)
C3—O1c	1.468 (3)	H91c—C9c	1.000 (6)
C3—H31	0.999 (6)	H81c—C8c	1.000 (6)
C3—H32	1.000 (7)	H82c—C8c	1.000 (7)
O1c—C3	1.468 (3)	H71c—C7c	1.000 (6)
O1c—C1c	1.327 (3)	H72c—C7c	1.000 (7)
C1c—O1c	1.327 (3)	H61c—C6c	0.999 (6)
C1c—C2c	1.500 (3)	H62c—C6c	1.000 (7)
C1c—O2c	1.199 (3)	H51c—C5c	1.000 (6)
C2c—C1c	1.500 (3)	H52c—C5c	1.000 (7)
C2c—C3c	1.521 (3)	H41c—C4c	0.999 (6)
C2c—H21c	1.000 (6)	H42c—C4c	1.000 (7)
C2c—H22c	1.000 (6)	H31c—C3c	1.000 (7)
O2c—C1c	1.199 (3)	H32c—C3c	1.000 (6)
C3c—C2c	1.521 (3)	H21c—C2c	1.000 (6)
C3c—C4c	1.521 (3)	H22c—C2c	1.000 (6)
C3c—H31c	1.000 (7)	H31—C3	0.999 (6)
C3c—H32c	1.000 (6)	H32—C3	1.000 (7)
C1a—O1a—C1	117.4 (2)	C8b—C9b—H91b	109.1 (6)
O1a—C1a—C2a	110.84 (18)	C8b—C9b—H92b	109.1 (4)
O1a—C1a—O2a	124.4 (3)	C10b—C9b—H91b	109.0 (5)
C2a—C1a—O2a	124.5 (3)	C10b—C9b—H92b	109.1 (5)
C1a—C2a—C3a	110.77 (17)	H91b—C9b—H92b	109.2 (6)
C1a—C2a—H21a	109.2 (4)	C9b—C10b—C11b	110.23 (16)
C1a—C2a—H22a	109.2 (5)	C9b—C10b—H101b	109.6 (5)
C3a—C2a—H21a	109.2 (4)	C9b—C10b—H102b	109.1 (5)
C3a—C2a—H22a	109.3 (5)	C11b—C10b—H101b	109.6 (4)
H21a—C2a—H22a	109.2 (5)	C11b—C10b—H102b	109.1 (6)
C2a—C3a—C4a	110.15 (16)	H101b—C10b—H102b	109.3 (6)
C2a—C3a—H31a	109.3 (4)	C10b—C11b—C12b	111.03 (16)
C2a—C3a—H32a	109.3 (5)	C10b—C11b—H111b	109.2 (4)
C4a—C3a—H31a	109.3 (4)	C10b—C11b—H112b	109.0 (6)
C4a—C3a—H32a	109.3 (5)	C12b—C11b—H111b	109.2 (5)
H31a—C3a—H32a	109.4 (6)	C12b—C11b—H112b	109.1 (5)
C3a—C4a—C5a	110.97 (16)	H111b—C11b—H112b	109.2 (6)
C3a—C4a—H41a	109.2 (5)	C11b—C12b—C13b	110.55 (16)
C3a—C4a—H42a	109.1 (4)	C11b—C12b—H121b	109.0 (5)
C5a—C4a—H41a	109.1 (5)	C11b—C12b—H122b	109.5 (5)
C5a—C4a—H42a	109.2 (4)	C13b—C12b—H121b	109.1 (6)
H41a—C4a—H42a	109.2 (6)	C13b—C12b—H122b	109.5 (4)
C4a—C5a—C6a	110.11 (16)	H121b—C12b—H122b	109.2 (7)
C4a—C5a—H51a	109.5 (5)	C12b—C13b—C14b	110.96 (16)
C4a—C5a—H52a	109.2 (4)	C12b—C13b—H131b	109.1 (6)
C6a—C5a—H51a	109.4 (5)	C12b—C13b—H132b	109.3 (4)
C6a—C5a—H52a	109.2 (4)	C14b—C13b—H131b	109.0 (5)
H51a—C5a—H52a	109.5 (6)	C14b—C13b—H132b	109.4 (5)
C5a—C6a—C7a	111.05 (16)	H131b—C13b—H132b	109.1 (6)
C5a—C6a—H61a	109.2 (5)	C13b—C14b—C15b	110.52 (16)
C5a—C6a—H62a	109.0 (4)	C13b—C14b—H141b	109.4 (5)
C7a—C6a—H61a	109.2 (5)	C13b—C14b—H142b	109.5 (5)
C7a—C6a—H62a	109.0 (4)	C15b—C14b—H141b	109.0 (6)
H61a—C6a—H62a	109.3 (6)	C15b—C14b—H142b	109.2 (4)
C6a—C7a—C8a	110.16 (16)	H141b—C14b—H142b	109.2 (7)
C6a—C7a—H71a	109.4 (5)	C14b—C15b—C16b	110.63 (18)
C6a—C7a—H72a	109.2 (4)	C14b—C15b—H151b	109.1 (6)
C8a—C7a—H71a	109.4 (5)	C14b—C15b—H152b	109.6 (4)
C8a—C7a—H72a	109.2 (4)	C16b—C15b—H151b	108.8 (5)
H71a—C7a—H72a	109.4 (6)	C16b—C15b—H152b	109.4 (5)
C7a—C8a—C9a	110.79 (16)	H151b—C15b—H152b	109.2 (7)
C7a—C8a—H81a	109.3 (5)	C15b—C16b—H161b	109.6 (5)
C7a—C8a—H82a	109.1 (4)	C15b—C16b—H162b	109.8 (5)
C9a—C8a—H81a	109.2 (5)	C15b—C16b—H163b	109.4 (4)
C9a—C8a—H82a	109.2 (4)	H161b—C16b—H162b	109.4 (7)
H81a—C8a—H82a	109.3 (6)	H161b—C16b—H163b	109.3 (6)
C8a—C9a—C10a	110.53 (16)	H162b—C16b—H163b	109.3 (8)
C8a—C9a—H91a	109.4 (5)	C2—C3—O1c	109.29 (16)
C8a—C9a—H92a	109.1 (4)	C2—C3—H31	109.7 (4)
C10a—C9a—H91a	109.4 (5)	C2—C3—H32	109.4 (4)
C10a—C9a—H92a	109.0 (4)	O1c—C3—H31	109.5 (5)
H91a—C9a—H92a	109.4 (6)	O1c—C3—H32	109.4 (4)
C9a—C10a—C11a	110.83 (16)	H31—C3—H32	109.5 (5)
C9a—C10a—H101a	109.2 (5)	C3—O1c—C1c	117.04 (18)
C9a—C10a—H102a	109.1 (4)	O1c—C1c—C2c	110.70 (16)
C11a—C10a—H101a	109.3 (5)	O1c—C1c—O2c	124.5 (3)
C11a—C10a—H102a	109.1 (4)	C2c—C1c—O2c	124.8 (3)
H101a—C10a—H102a	109.3 (6)	C1c—C2c—C3c	110.11 (19)
C10a—C11a—C12a	110.33 (16)	C1c—C2c—H21c	109.4 (5)
C10a—C11a—H111a	109.4 (5)	C1c—C2c—H22c	109.2 (4)
C10a—C11a—H112a	109.1 (4)	C3c—C2c—H21c	109.5 (5)
C12a—C11a—H111a	109.5 (5)	C3c—C2c—H22c	109.3 (4)
C12a—C11a—H112a	109.1 (4)	H21c—C2c—H22c	109.4 (7)
H111a—C11a—H112a	109.4 (6)	C2c—C3c—C4c	110.21 (16)
C11a—C12a—C13a	111.29 (16)	C2c—C3c—H31c	109.3 (4)
C11a—C12a—H121a	109.2 (5)	C2c—C3c—H32c	109.3 (4)
C11a—C12a—H122a	108.8 (4)	C4c—C3c—H31c	109.3 (4)
C13a—C12a—H121a	109.3 (5)	C4c—C3c—H32c	109.4 (5)
C13a—C12a—H122a	109.0 (4)	H31c—C3c—H32c	109.3 (6)
H121a—C12a—H122a	109.2 (6)	C3c—C4c—C5c	110.45 (16)
C12a—C13a—C14a	110.32 (16)	C3c—C4c—H41c	109.3 (5)
C12a—C13a—H131a	109.5 (5)	C3c—C4c—H42c	109.2 (4)
C12a—C13a—H132a	109.3 (5)	C5c—C4c—H41c	109.2 (5)
C14a—C13a—H131a	109.4 (5)	C5c—C4c—H42c	109.3 (4)
C14a—C13a—H132a	109.0 (4)	H41c—C4c—H42c	109.4 (6)
H131a—C13a—H132a	109.3 (6)	C4c—C5c—C6c	109.88 (16)
C13a—C14a—C15a	110.97 (16)	C4c—C5c—H51c	109.4 (5)
C13a—C14a—H141a	109.4 (5)	C4c—C5c—H52c	109.3 (4)
C13a—C14a—H142a	109.2 (4)	C6c—C5c—H51c	109.5 (5)
C15a—C14a—H141a	109.0 (5)	C6c—C5c—H52c	109.4 (4)
C15a—C14a—H142a	108.9 (5)	H51c—C5c—H52c	109.4 (6)
H141a—C14a—H142a	109.4 (6)	C5c—C6c—C7c	110.86 (16)
C14a—C15a—C16a	110.24 (17)	C5c—C6c—H61c	109.1 (5)
C14a—C15a—H151a	109.6 (5)	C5c—C6c—H62c	109.1 (4)
C14a—C15a—H152a	109.2 (4)	C7c—C6c—H61c	109.1 (5)
C16a—C15a—H151a	109.4 (5)	C7c—C6c—H62c	109.3 (4)
C16a—C15a—H152a	109.0 (4)	H61c—C6c—H62c	109.2 (6)
H151a—C15a—H152a	109.3 (6)	C6c—C7c—C8c	109.84 (16)
C15a—C16a—H161a	109.6 (4)	C6c—C7c—H71c	109.5 (5)
C15a—C16a—H162a	109.7 (5)	C6c—C7c—H72c	109.4 (4)
C15a—C16a—H163a	109.6 (4)	C8c—C7c—H71c	109.4 (5)
H161a—C16a—H162a	109.5 (6)	C8c—C7c—H72c	109.3 (4)
H161a—C16a—H163a	109.3 (6)	H71c—C7c—H72c	109.3 (6)
H162a—C16a—H163a	109.3 (6)	C7c—C8c—C9c	110.84 (17)
O1a—C1—C2	109.9 (2)	C7c—C8c—H81c	109.1 (5)
O1a—C1—H11	109.4 (5)	C7c—C8c—H82c	109.1 (4)
O1a—C1—H12	109.4 (5)	C9c—C8c—H81c	109.2 (5)
C2—C1—H11	109.4 (4)	C9c—C8c—H82c	109.2 (4)
C2—C1—H12	109.4 (4)	H81c—C8c—H82c	109.4 (6)
H11—C1—H12	109.5 (6)	C8c—C9c—C10c	123.2 (2)
C1—C2—O1b	110.32 (17)	C8c—C9c—H91c	118.4 (6)
C1—C2—C3	109.50 (16)	C10c—C9c—H91c	118.4 (6)
C1—C2—H21	109.2 (4)	C9c—C10c—C11c	123.3 (2)
O1b—C2—C3	109.3 (2)	C9c—C10c—H101c	118.4 (6)
O1b—C2—H21	109.2 (4)	C11c—C10c—H101c	118.3 (6)
C3—C2—H21	109.2 (4)	C10c—C11c—C12c	110.88 (17)
C2—O1b—C1b	117.26 (19)	C10c—C11c—H111c	109.0 (4)
O1b—C1b—C2b	110.79 (17)	C10c—C11c—H112c	109.2 (5)
O1b—C1b—O2b	124.2 (3)	C12c—C11c—H111c	109.2 (4)
C2b—C1b—O2b	124.0 (3)	C12c—C11c—H112c	109.4 (5)
C1b—C2b—C3b	110.97 (19)	H111c—C11c—H112c	109.2 (6)
C1b—C2b—H21b	109.2 (5)	C11c—C12c—C13c	109.93 (16)
C1b—C2b—H22b	108.9 (4)	C11c—C12c—H121c	109.4 (5)
C3b—C2b—H21b	109.4 (4)	C11c—C12c—H122c	109.2 (4)
C3b—C2b—H22b	109.0 (5)	C13c—C12c—H121c	109.6 (5)
H21b—C2b—H22b	109.4 (7)	C13c—C12c—H122c	109.4 (4)
C2b—C3b—C4b	110.09 (16)	H121c—C12c—H122c	109.2 (6)
C2b—C3b—H31b	109.4 (4)	C12c—C13c—C14c	111.48 (16)
C2b—C3b—H32b	109.1 (6)	C12c—C13c—H131c	109.1 (5)
C4b—C3b—H31b	109.5 (5)	C12c—C13c—H132c	109.1 (5)
C4b—C3b—H32b	109.3 (5)	C14c—C13c—H131c	109.0 (5)
H31b—C3b—H32b	109.5 (7)	C14c—C13c—H132c	109.0 (4)
C3b—C4b—C5b	110.93 (16)	H131c—C13c—H132c	109.1 (6)
C3b—C4b—H41b	109.3 (5)	C13c—C14c—C15c	110.19 (16)
C3b—C4b—H42b	109.0 (5)	C13c—C14c—H141c	109.6 (5)
C5b—C4b—H41b	109.2 (4)	C13c—C14c—H142c	109.1 (4)
C5b—C4b—H42b	109.0 (6)	C15c—C14c—H141c	109.4 (5)
H41b—C4b—H42b	109.3 (7)	C15c—C14c—H142c	109.1 (4)
C4b—C5b—C6b	110.75 (16)	H141c—C14c—H142c	109.4 (6)
C4b—C5b—H51b	109.0 (6)	C14c—C15c—C16c	111.11 (16)
C4b—C5b—H52b	109.4 (4)	C14c—C15c—H151c	109.2 (5)
C6b—C5b—H51b	109.0 (5)	C14c—C15c—H152c	109.1 (4)
C6b—C5b—H52b	109.3 (5)	C16c—C15c—H151c	109.2 (5)
H51b—C5b—H52b	109.3 (7)	C16c—C15c—H152c	108.9 (4)
C5b—C6b—C7b	110.21 (16)	H151c—C15c—H152c	109.3 (6)
C5b—C6b—H61b	109.2 (5)	C15c—C16c—C17c	110.28 (16)
C5b—C6b—H62b	109.5 (5)	C15c—C16c—H161c	109.5 (5)
C7b—C6b—H61b	109.1 (6)	C15c—C16c—H162c	109.3 (4)
C7b—C6b—H62b	109.5 (4)	C17c—C16c—H161c	109.2 (5)
H61b—C6b—H62b	109.4 (6)	C17c—C16c—H162c	109.1 (4)
C6b—C7b—C8b	111.44 (16)	H161c—C16c—H162c	109.4 (6)
C6b—C7b—H71b	109.0 (6)	C16c—C17c—C18c	110.52 (17)
C6b—C7b—H72b	109.1 (4)	C16c—C17c—H171c	109.6 (5)
C8b—C7b—H71b	109.0 (5)	C16c—C17c—H172c	109.2 (4)
C8b—C7b—H72b	109.0 (5)	C18c—C17c—H171c	109.3 (5)
H71b—C7b—H72b	109.3 (6)	C18c—C17c—H172c	108.9 (4)
C7b—C8b—C9b	110.05 (16)	H171c—C17c—H172c	109.3 (5)
C7b—C8b—H81b	109.1 (5)	C17c—C18c—H181c	109.5 (4)
C7b—C8b—H82b	109.6 (5)	C17c—C18c—H182c	109.6 (5)
C9b—C8b—H81b	109.1 (6)	C17c—C18c—H183c	109.4 (4)
C9b—C8b—H82b	109.6 (4)	H181c—C18c—H182c	109.5 (6)
H81b—C8b—H82b	109.3 (6)	H181c—C18c—H183c	109.3 (6)
C8b—C9b—C10b	111.28 (16)	H182c—C18c—H183c	109.5 (6)

(PMM-B2-TRANS2) 1,2-dimeristoyl-3-palmitoylglycerol

Crystal data

C47H90O6	Z = 2
Mr = 751.23	Dx = 1.03 Mg m^−3
Triclinic, P1	Melting point: 327 K
a = 5.45706 (15) Å	Synchrotron radiation, λ = 0.79948 Å
b = 12.1401 (5) Å	T = 295 K
c = 37.369 (2) Å	Particle morphology: powder
α = 92.323 (5)°	white
β = 89.791 (5)°	cylinder, 15 × 1.5 mm
γ = 100.448 (3)°	Specimen preparation: Prepared at 295 K
V = 2432.58 (19) Å^3

Data collection

BM01b ESRF Grenoble diffractometer	Data collection mode: transmission
Radiation source: synchrotron, BM01b ESRF Grenoble	Scan method: continuous
Specimen mounting: capillary	2θmin = 0.515°, 2θmax = 53.285°, 2θstep = 0.005°

Refinement

Least-squares matrix: full	Profile function: CW Profile function number 4 with 27 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) = 1643.380 #2(GV) = -0.010 #3(GW) = 0.746 #4(GP) = 0.000 #5(LX) = 2.378 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0042 #11(H/L) = 0.0042 #12(eta) = 1.0000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rp = 0.056	467 parameters
Rwp = 0.076	474 restraints
Rexp = 0.021	H-atom parameters constrained
R(F^2) = 0.10096	(Δ/σ)max = 0.34
χ^2 = 14.592	Background function: GSAS Background function number 1 with 19 terms. Shifted Chebyshev function of 1st kind 1: 609.436 2: -172.395 3: 98.2387 4: -113.421 5: 207.385 6: -223.642 7: 164.416 8: -58.3186 9: 24.0831 10: -54.0451 11: 97.1781 12: -96.2406 13: 67.3985 14: -28.8067 15: 36.1001 16: -40.4357 17: 38.7909 18: -22.2949 19: 18.3874
10555 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
O1a	1.0030 (5)	0.1288 (3)	0.45003 (6)	0.0253*
C1a	0.9145 (3)	0.0620 (2)	0.42226 (5)	0.0253*
C2a	1.1212 (4)	0.01735 (19)	0.40330 (5)	0.0253*
O2a	0.6968 (4)	0.0311 (5)	0.41605 (12)	0.0253*
C3a	1.0242 (4)	−0.0504 (2)	0.36943 (5)	0.0253*
C4a	1.2295 (4)	−0.04344 (19)	0.34138 (5)	0.0253*
C5a	1.1440 (4)	−0.12324 (19)	0.30950 (5)	0.0253*
C6a	1.3540 (4)	−0.1233 (2)	0.28253 (5)	0.0253*
C7a	1.2603 (4)	−0.1999 (2)	0.25028 (5)	0.0253*
C8a	1.4713 (4)	−0.2111 (2)	0.22443 (5)	0.0253*
C9a	1.3657 (4)	−0.2793 (2)	0.19115 (5)	0.0253*
C10a	1.5719 (4)	−0.2954 (2)	0.16504 (5)	0.0253*
C11a	1.4613 (4)	−0.3730 (2)	0.13389 (5)	0.0253*
C12a	1.6579 (4)	−0.38356 (19)	0.10566 (5)	0.0253*
C13a	1.5440 (4)	−0.4647 (2)	0.07553 (5)	0.0253*
C14a	1.7366 (4)	−0.4745 (2)	0.04664 (6)	0.0253*
C1	0.8508 (4)	0.12292 (18)	0.48227 (5)	0.0253*
C2	0.9687 (4)	0.21151 (14)	0.50911 (5)	0.0253*
O1b	0.8622 (7)	0.19031 (18)	0.54451 (5)	0.0253*
C1b	0.9138 (3)	0.27398 (12)	0.56893 (5)	0.0253*
C2b	0.6963 (4)	0.27553 (17)	0.59353 (6)	0.0253*
O2b	1.0915 (5)	0.3482 (2)	0.56769 (12)	0.0253*
C3b	0.7504 (4)	0.37466 (17)	0.62046 (5)	0.0253*
C4b	0.5463 (4)	0.36437 (18)	0.64871 (5)	0.0253*
C5b	0.6060 (4)	0.45726 (18)	0.67770 (5)	0.0253*
C6b	0.4172 (4)	0.43711 (17)	0.70797 (5)	0.0253*
C7b	0.4711 (4)	0.53183 (17)	0.73647 (5)	0.0253*
C8b	0.2816 (4)	0.51351 (17)	0.76665 (5)	0.0253*
C9b	0.3387 (4)	0.60998 (17)	0.79440 (5)	0.0253*
C10b	0.1494 (4)	0.59589 (17)	0.82460 (5)	0.0253*
C11b	0.2189 (4)	0.69154 (18)	0.85237 (5)	0.0253*
C12b	0.0239 (4)	0.68485 (18)	0.88171 (5)	0.0253*
C13b	0.0978 (4)	0.78189 (18)	0.90881 (5)	0.0253*
C14b	−0.0893 (4)	0.7740 (2)	0.93922 (6)	0.0253*
C3	0.8825 (4)	0.32024 (16)	0.50373 (5)	0.0253*
O1c	0.8917 (4)	0.3460 (2)	0.46591 (5)	0.0253*
C1c	0.7381 (3)	0.41203 (11)	0.45531 (4)	0.0253*
C2c	0.6198 (3)	0.3701 (2)	0.41993 (5)	0.0253*
O2c	0.6716 (6)	0.4834 (2)	0.47423 (9)	0.0253*
C3c	0.8165 (4)	0.3434 (2)	0.39366 (5)	0.0253*
C4c	0.6949 (4)	0.2899 (2)	0.35905 (5)	0.0253*
C5c	0.8941 (4)	0.2735 (2)	0.33180 (5)	0.0253*
C6c	0.7790 (4)	0.2025 (2)	0.29950 (5)	0.0253*
C7c	0.9822 (4)	0.1875 (2)	0.27280 (5)	0.0253*
C8c	0.8741 (4)	0.1217 (2)	0.23922 (5)	0.0253*
C9c	1.0874 (4)	0.0972 (2)	0.21578 (5)	0.0253*
C10c	0.9937 (4)	0.0441 (2)	0.17976 (5)	0.0253*
C11c	1.2163 (4)	0.0329 (2)	0.15624 (5)	0.0253*
C12c	1.1332 (4)	−0.0361 (2)	0.12217 (5)	0.0253*
C13c	1.3597 (4)	−0.0453 (2)	0.09919 (5)	0.0253*
C14c	1.2807 (4)	−0.1087 (2)	0.06395 (5)	0.0253*
C15c	1.5054 (4)	−0.1055 (2)	0.03949 (5)	0.0253*
C16c	1.4357 (5)	−0.1822 (2)	0.00649 (6)	0.0253*
H141a	1.6903 (12)	−0.4398 (5)	0.02438 (14)	0.0506*
H142a	1.7423 (13)	−0.5554 (4)	0.04134 (18)	0.0506*
H143a	1.9040 (9)	−0.4346 (6)	0.05515 (18)	0.0506*
H131a	1.4000 (10)	−0.4368 (5)	0.06486 (17)	0.0506*
H132a	1.4838 (12)	−0.5401 (4)	0.08542 (17)	0.0506*
H121a	1.7991 (10)	−0.4124 (5)	0.11676 (17)	0.0506*
H122a	1.7212 (12)	−0.3084 (4)	0.09579 (17)	0.0506*
H111a	1.3233 (10)	−0.3418 (5)	0.12285 (17)	0.0506*
H112a	1.3935 (11)	−0.4488 (4)	0.14295 (17)	0.0506*
H101a	1.7001 (10)	−0.3294 (5)	0.17752 (17)	0.0506*
H102a	1.6512 (11)	−0.2212 (4)	0.15582 (17)	0.0506*
H91a	1.2468 (11)	−0.2389 (5)	0.17911 (17)	0.0506*
H92a	1.2753 (11)	−0.3543 (4)	0.19825 (18)	0.0506*
H81a	1.5941 (11)	−0.2499 (5)	0.23622 (17)	0.0506*
H82a	1.5561 (11)	−0.1349 (4)	0.21748 (18)	0.0506*
H71a	1.1304 (10)	−0.1678 (5)	0.23749 (16)	0.0506*
H72a	1.1851 (11)	−0.2757 (4)	0.25864 (17)	0.0506*
H61a	1.4957 (10)	−0.1508 (5)	0.29401 (17)	0.0506*
H62a	1.4121 (12)	−0.0454 (4)	0.27449 (17)	0.0506*
H51a	1.0005 (10)	−0.0987 (5)	0.29753 (17)	0.0506*
H52a	1.0896 (12)	−0.2007 (4)	0.31809 (17)	0.0506*
H41a	1.3814 (10)	−0.0641 (5)	0.35230 (17)	0.0506*
H42a	1.2708 (12)	0.0350 (4)	0.33304 (17)	0.0506*
H31a	0.9663 (12)	−0.1304 (4)	0.37538 (18)	0.0506*
H32a	0.8813 (10)	−0.0197 (5)	0.35958 (17)	0.0506*
H21a	1.2539 (10)	0.0815 (5)	0.39684 (18)	0.0506*
H22a	1.1934 (12)	−0.0317 (4)	0.41972 (16)	0.0506*
H11	0.6799 (9)	0.1352 (5)	0.47622 (18)	0.0506*
H12	0.8398 (13)	0.0474 (4)	0.49258 (17)	0.0506*
H141b	−0.2574 (9)	0.7786 (5)	0.92945 (17)	0.0506*
H142b	−0.0970 (13)	0.7011 (4)	0.95109 (17)	0.0506*
H143b	−0.0364 (11)	0.8373 (5)	0.95710 (15)	0.0506*
H131b	0.1033 (13)	0.8542 (4)	0.89668 (16)	0.0506*
H132b	0.2662 (9)	0.7791 (6)	0.91871 (17)	0.0506*
H121b	0.0124 (13)	0.6124 (4)	0.89395 (17)	0.0506*
H122b	−0.1414 (9)	0.6893 (5)	0.87094 (17)	0.0506*
H111b	0.3836 (9)	0.6869 (6)	0.86326 (17)	0.0506*
H112b	0.2316 (13)	0.7646 (4)	0.84046 (17)	0.0506*
H101b	−0.0201 (9)	0.5973 (6)	0.81481 (17)	0.0506*
H102b	0.1494 (13)	0.5228 (4)	0.83605 (17)	0.0506*
H91b	0.3344 (13)	0.6820 (4)	0.78264 (17)	0.0506*
H92b	0.5087 (9)	0.6121 (6)	0.80459 (17)	0.0506*
H81b	0.2907 (13)	0.4414 (4)	0.77816 (17)	0.0506*
H82b	0.1105 (9)	0.5103 (6)	0.75673 (17)	0.0506*
H71b	0.4637 (13)	0.6047 (4)	0.72539 (17)	0.0506*
H72b	0.6417 (9)	0.5345 (6)	0.74657 (17)	0.0506*
H61b	0.4267 (13)	0.3643 (4)	0.71896 (17)	0.0506*
H62b	0.2460 (9)	0.4340 (6)	0.69807 (17)	0.0506*
H51b	0.5995 (13)	0.5311 (4)	0.66715 (17)	0.0506*
H52b	0.7772 (9)	0.4582 (6)	0.68743 (17)	0.0506*
H41b	0.3851 (9)	0.3701 (5)	0.63692 (17)	0.0506*
H42b	0.5303 (13)	0.2900 (4)	0.65986 (17)	0.0506*
H31b	0.9147 (9)	0.3752 (6)	0.63234 (17)	0.0506*
H32b	0.7563 (13)	0.4460 (4)	0.60771 (16)	0.0506*
H21b	0.5461 (9)	0.2815 (5)	0.57900 (16)	0.0506*
H22b	0.6634 (12)	0.2042 (4)	0.60665 (16)	0.0506*
H21	1.1545 (8)	0.2206 (6)	0.50940 (19)	0.0506*
H161c	1.3654 (11)	−0.2596 (4)	0.01403 (18)	0.0506*
H162c	1.3083 (10)	−0.1533 (5)	−0.00790 (16)	0.0506*
H163c	1.5876 (9)	−0.1840 (6)	−0.00844 (16)	0.0506*
H151c	1.6430 (10)	−0.1309 (5)	0.05273 (16)	0.0506*
H152c	1.5635 (12)	−0.0270 (4)	0.03190 (18)	0.0506*
H141c	1.1527 (10)	−0.0731 (5)	0.05204 (17)	0.0506*
H142c	1.2079 (11)	−0.1884 (4)	0.06875 (18)	0.0506*
H131c	1.4724 (11)	−0.0861 (5)	0.11244 (16)	0.0506*
H132c	1.4509 (11)	0.0317 (4)	0.09422 (18)	0.0506*
H121c	1.0159 (11)	0.0013 (5)	0.10862 (16)	0.0506*
H122c	1.0476 (11)	−0.1128 (4)	0.12847 (18)	0.0506*
H111c	1.3337 (11)	−0.0047 (5)	0.16976 (16)	0.0506*
H112c	1.3036 (11)	0.1092 (4)	0.14982 (18)	0.0506*
H101c	0.8905 (11)	0.0928 (4)	0.16811 (17)	0.0506*
H102c	0.8910 (10)	−0.0317 (5)	0.18319 (18)	0.0506*
H91c	1.1770 (12)	0.0446 (4)	0.22821 (17)	0.0506*
H92c	1.2056 (10)	0.1688 (5)	0.21183 (18)	0.0506*
H81c	0.7716 (11)	0.1668 (5)	0.22583 (16)	0.0506*
H82c	0.7677 (10)	0.0496 (5)	0.24600 (18)	0.0506*
H71c	1.1019 (11)	0.1462 (5)	0.28425 (17)	0.0506*
H72c	1.0727 (11)	0.2628 (4)	0.26596 (18)	0.0506*
H61c	0.6545 (11)	0.2408 (5)	0.28789 (17)	0.0506*
H62c	0.6945 (11)	0.1275 (4)	0.30746 (18)	0.0506*
H51c	1.0191 (11)	0.2351 (5)	0.34327 (17)	0.0506*
H52c	0.9790 (11)	0.3482 (4)	0.32371 (17)	0.0506*
H41c	0.5872 (11)	0.3399 (4)	0.34916 (17)	0.0506*
H42c	0.5908 (10)	0.2156 (5)	0.36405 (18)	0.0506*
H31c	0.9336 (10)	0.4140 (5)	0.38829 (18)	0.0506*
H32c	0.9113 (12)	0.2901 (4)	0.40468 (17)	0.0506*
H21c	0.4932 (10)	0.3008 (5)	0.42348 (18)	0.0506*
H22c	0.5361 (12)	0.4291 (4)	0.41003 (17)	0.0506*
H31	0.9928 (10)	0.3819 (5)	0.51761 (16)	0.0506*
H32	0.7076 (9)	0.3143 (6)	0.51250 (18)	0.0506*

Geometric parameters (Å, º)

O1a—C1a	1.327 (3)	C4c—C3c	1.522 (3)
O1a—C1	1.458 (3)	C4c—C5c	1.521 (3)
C1a—O1a	1.327 (3)	C4c—H41c	0.999 (7)
C1a—C2a	1.501 (3)	C4c—H42c	0.999 (6)
C1a—O2a	1.200 (3)	C5c—C4c	1.521 (3)
C2a—C1a	1.501 (3)	C5c—C6c	1.522 (3)
C2a—C3a	1.524 (3)	C5c—H51c	1.000 (7)
C2a—H21a	1.000 (6)	C5c—H52c	0.999 (6)
C2a—H22a	1.001 (7)	C6c—C5c	1.522 (3)
O2a—C1a	1.200 (3)	C6c—C7c	1.520 (3)
C3a—C2a	1.524 (3)	C6c—H61c	1.000 (7)
C3a—C4a	1.525 (3)	C6c—H62c	0.999 (6)
C3a—H31a	1.000 (6)	C7c—C6c	1.520 (3)
C3a—H32a	1.000 (6)	C7c—C8c	1.521 (3)
C4a—C3a	1.525 (3)	C7c—H71c	1.000 (7)
C4a—C5a	1.524 (3)	C7c—H72c	1.000 (6)
C4a—H41a	1.001 (6)	C8c—C7c	1.521 (3)
C4a—H42a	1.000 (6)	C8c—C9c	1.519 (3)
C5a—C4a	1.524 (3)	C8c—H81c	0.999 (7)
C5a—C6a	1.524 (3)	C8c—H82c	1.000 (6)
C5a—H51a	1.000 (6)	C9c—C8c	1.519 (3)
C5a—H52a	0.999 (6)	C9c—C10c	1.518 (3)
C6a—C5a	1.524 (3)	C9c—H91c	1.000 (7)
C6a—C7a	1.523 (3)	C9c—H92c	1.000 (6)
C6a—H61a	1.000 (6)	C10c—C9c	1.518 (3)
C6a—H62a	1.000 (6)	C10c—C11c	1.520 (3)
C7a—C6a	1.523 (3)	C10c—H101c	1.000 (7)
C7a—C8a	1.522 (3)	C10c—H102c	1.000 (6)
C7a—H71a	1.000 (7)	C11c—C10c	1.520 (3)
C7a—H72a	0.999 (6)	C11c—C12c	1.519 (3)
C8a—C7a	1.522 (3)	C11c—H111c	1.000 (7)
C8a—C9a	1.521 (3)	C11c—H112c	1.000 (6)
C8a—H81a	1.000 (7)	C12c—C11c	1.519 (3)
C8a—H82a	1.000 (6)	C12c—C13c	1.520 (3)
C9a—C8a	1.521 (3)	C12c—H121c	0.999 (7)
C9a—C10a	1.520 (3)	C12c—H122c	1.000 (6)
C9a—H91a	1.000 (7)	C13c—C12c	1.520 (3)
C9a—H92a	0.999 (6)	C13c—C14c	1.521 (3)
C10a—C9a	1.520 (3)	C13c—H131c	1.001 (7)
C10a—C11a	1.522 (3)	C13c—H132c	1.000 (6)
C10a—H101a	1.000 (7)	C14c—C13c	1.521 (3)
C10a—H102a	1.001 (6)	C14c—C15c	1.522 (3)
C11a—C10a	1.522 (3)	C14c—H141c	1.000 (7)
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	1.521 (3)
C12a—C11a	1.520 (3)	C15c—H151c	1.001 (6)
C12a—C13a	1.522 (3)	C15c—H152c	1.000 (6)
C12a—H121a	1.000 (6)	C16c—C15c	1.521 (3)
C12a—H122a	1.000 (6)	C16c—H161c	1.000 (6)
C13a—C12a	1.522 (3)	C16c—H162c	1.000 (7)
C13a—C14a	1.520 (3)	C16c—H163c	1.001 (6)
C13a—H131a	1.000 (6)	H141a—C14a	1.000 (6)
C13a—H132a	1.001 (6)	H142a—C14a	1.000 (6)
C14a—C13a	1.520 (3)	H143a—C14a	1.000 (5)
C14a—H141a	1.000 (6)	H131a—C13a	1.000 (6)
C14a—H142a	1.000 (6)	H132a—C13a	1.001 (6)
C14a—H143a	1.000 (5)	H121a—C12a	1.000 (6)
C1—O1a	1.458 (3)	H122a—C12a	1.000 (6)
C1—C2	1.498 (3)	H111a—C11a	1.000 (6)
C1—H11	0.999 (6)	H112a—C11a	1.000 (6)
C1—H12	1.001 (6)	H101a—C10a	1.000 (7)
C2—C1	1.498 (3)	H102a—C10a	1.001 (6)
C2—O1b	1.457 (3)	H91a—C9a	1.000 (7)
C2—C3	1.500 (3)	H92a—C9a	0.999 (6)
C2—H21	1.000 (5)	H81a—C8a	1.000 (7)
O1b—C2	1.457 (3)	H82a—C8a	1.000 (6)
O1b—C1b	1.329 (3)	H71a—C7a	1.000 (7)
C1b—O1b	1.329 (3)	H72a—C7a	0.999 (6)
C1b—C2b	1.501 (3)	H61a—C6a	1.000 (6)
C1b—O2b	1.200 (3)	H62a—C6a	1.000 (6)
C2b—C1b	1.501 (3)	H51a—C5a	1.000 (6)
C2b—C3b	1.524 (3)	H52a—C5a	0.999 (6)
C2b—H21b	1.000 (6)	H41a—C4a	1.001 (6)
C2b—H22b	1.000 (6)	H42a—C4a	1.000 (6)
O2b—C1b	1.200 (3)	H31a—C3a	1.000 (6)
C3b—C2b	1.524 (3)	H32a—C3a	1.000 (6)
C3b—C4b	1.524 (3)	H21a—C2a	1.000 (6)
C3b—H31b	1.001 (6)	H22a—C2a	1.001 (7)
C3b—H32b	1.001 (6)	H11—C1	0.999 (6)
C4b—C3b	1.524 (3)	H12—C1	1.001 (6)
C4b—C5b	1.524 (3)	H141b—C14b	1.000 (6)
C4b—H41b	1.000 (6)	H142b—C14b	1.000 (6)
C4b—H42b	0.999 (6)	H143b—C14b	1.000 (6)
C5b—C4b	1.524 (3)	H131b—C13b	1.000 (6)
C5b—C6b	1.524 (3)	H132b—C13b	0.999 (6)
C5b—H51b	1.001 (6)	H121b—C12b	1.000 (6)
C5b—H52b	1.001 (6)	H122b—C12b	1.001 (6)
C6b—C5b	1.524 (3)	H111b—C11b	1.000 (6)
C6b—C7b	1.524 (3)	H112b—C11b	0.999 (6)
C6b—H61b	0.999 (6)	H101b—C10b	1.000 (6)
C6b—H62b	1.000 (6)	H102b—C10b	1.001 (6)
C7b—C6b	1.524 (3)	H91b—C9b	0.999 (6)
C7b—C8b	1.523 (3)	H92b—C9b	1.000 (6)
C7b—H71b	0.999 (6)	H81b—C8b	1.000 (6)
C7b—H72b	1.000 (6)	H82b—C8b	0.999 (6)
C8b—C7b	1.523 (3)	H71b—C7b	0.999 (6)
C8b—C9b	1.522 (3)	H72b—C7b	1.000 (6)
C8b—H81b	1.000 (6)	H61b—C6b	0.999 (6)
C8b—H82b	0.999 (6)	H62b—C6b	1.000 (6)
C9b—C8b	1.522 (3)	H51b—C5b	1.001 (6)
C9b—C10b	1.521 (3)	H52b—C5b	1.001 (6)
C9b—H91b	0.999 (6)	H41b—C4b	1.000 (6)
C9b—H92b	1.000 (6)	H42b—C4b	0.999 (6)
C10b—C9b	1.521 (3)	H31b—C3b	1.001 (6)
C10b—C11b	1.521 (3)	H32b—C3b	1.001 (6)
C10b—H101b	1.000 (6)	H21b—C2b	1.000 (6)
C10b—H102b	1.001 (6)	H22b—C2b	1.000 (6)
C11b—C10b	1.521 (3)	H21—C2	1.000 (5)
C11b—C12b	1.519 (3)	H161c—C16c	1.000 (6)
C11b—H111b	1.000 (6)	H162c—C16c	1.000 (7)
C11b—H112b	0.999 (6)	H163c—C16c	1.001 (6)
C12b—C11b	1.519 (3)	H151c—C15c	1.001 (6)
C12b—C13b	1.520 (3)	H152c—C15c	1.000 (6)
C12b—H121b	1.000 (6)	H141c—C14c	1.000 (7)
C12b—H122b	1.001 (6)	H142c—C14c	1.000 (6)
C13b—C12b	1.520 (3)	H131c—C13c	1.001 (7)
C13b—C14b	1.519 (3)	H132c—C13c	1.000 (6)
C13b—H131b	1.000 (6)	H121c—C12c	0.999 (7)
C13b—H132b	0.999 (6)	H122c—C12c	1.000 (6)
C14b—C13b	1.519 (3)	H111c—C11c	1.000 (7)
C14b—H141b	1.000 (6)	H112c—C11c	1.000 (6)
C14b—H142b	1.000 (6)	H101c—C10c	1.000 (7)
C14b—H143b	1.000 (6)	H102c—C10c	1.000 (6)
C3—C2	1.500 (3)	H91c—C9c	1.000 (7)
C3—O1c	1.459 (3)	H92c—C9c	1.000 (6)
C3—H31	1.000 (6)	H81c—C8c	0.999 (7)
C3—H32	0.999 (5)	H82c—C8c	1.000 (6)
O1c—C3	1.459 (3)	H71c—C7c	1.000 (7)
O1c—C1c	1.331 (3)	H72c—C7c	1.000 (6)
C1c—O1c	1.331 (3)	H61c—C6c	1.000 (7)
C1c—C2c	1.502 (2)	H62c—C6c	0.999 (6)
C1c—O2c	1.202 (3)	H51c—C5c	1.000 (7)
C2c—C1c	1.502 (2)	H52c—C5c	0.999 (6)
C2c—C3c	1.521 (3)	H41c—C4c	0.999 (7)
C2c—H21c	1.000 (6)	H42c—C4c	0.999 (6)
C2c—H22c	1.000 (7)	H31c—C3c	0.999 (6)
O2c—C1c	1.202 (3)	H32c—C3c	1.000 (7)
C3c—C2c	1.521 (3)	H21c—C2c	1.000 (6)
C3c—C4c	1.522 (3)	H22c—C2c	1.000 (7)
C3c—H31c	0.999 (6)	H31—C3	1.000 (6)
C3c—H32c	1.000 (7)	H32—C3	0.999 (5)
C1a—O1a—C1	117.1 (2)	C9b—C8b—H82b	109.4 (4)
O1a—C1a—C2a	110.55 (17)	H81b—C8b—H82b	109.5 (6)
O1a—C1a—O2a	124.1 (3)	C8b—C9b—C10b	110.98 (16)
C2a—C1a—O2a	124.7 (3)	C8b—C9b—H91b	109.2 (4)
C1a—C2a—C3a	110.65 (16)	C8b—C9b—H92b	109.2 (4)
C1a—C2a—H21a	109.1 (4)	C10b—C9b—H91b	109.2 (4)
C1a—C2a—H22a	109.1 (4)	C10b—C9b—H92b	109.0 (4)
C3a—C2a—H21a	109.4 (4)	H91b—C9b—H92b	109.2 (6)
C3a—C2a—H22a	109.4 (4)	C9b—C10b—C11b	109.23 (16)
H21a—C2a—H22a	109.1 (5)	C9b—C10b—H101b	109.5 (4)
C2a—C3a—C4a	110.29 (16)	C9b—C10b—H102b	109.6 (4)
C2a—C3a—H31a	109.3 (4)	C11b—C10b—H101b	109.4 (4)
C2a—C3a—H32a	109.3 (4)	C11b—C10b—H102b	109.5 (4)
C4a—C3a—H31a	109.4 (4)	H101b—C10b—H102b	109.6 (6)
C4a—C3a—H32a	109.2 (4)	C10b—C11b—C12b	110.76 (16)
H31a—C3a—H32a	109.4 (5)	C10b—C11b—H111b	109.2 (4)
C3a—C4a—C5a	110.35 (16)	C10b—C11b—H112b	109.3 (4)
C3a—C4a—H41a	109.3 (4)	C12b—C11b—H111b	109.1 (4)
C3a—C4a—H42a	109.2 (4)	C12b—C11b—H112b	109.3 (4)
C5a—C4a—H41a	109.3 (4)	H111b—C11b—H112b	109.3 (6)
C5a—C4a—H42a	109.3 (4)	C11b—C12b—C13b	109.42 (16)
H41a—C4a—H42a	109.4 (5)	C11b—C12b—H121b	109.5 (4)
C4a—C5a—C6a	110.83 (16)	C11b—C12b—H122b	109.4 (4)
C4a—C5a—H51a	109.1 (4)	C13b—C12b—H121b	109.5 (4)
C4a—C5a—H52a	109.3 (4)	C13b—C12b—H122b	109.4 (4)
C6a—C5a—H51a	109.0 (4)	H121b—C12b—H122b	109.5 (6)
C6a—C5a—H52a	109.3 (4)	C12b—C13b—C14b	110.24 (17)
H51a—C5a—H52a	109.3 (5)	C12b—C13b—H131b	109.3 (4)
C5a—C6a—C7a	109.69 (16)	C12b—C13b—H132b	109.2 (4)
C5a—C6a—H61a	109.5 (4)	C14b—C13b—H131b	109.5 (4)
C5a—C6a—H62a	109.3 (4)	C14b—C13b—H132b	109.2 (4)
C7a—C6a—H61a	109.5 (4)	H131b—C13b—H132b	109.4 (6)
C7a—C6a—H62a	109.3 (4)	C13b—C14b—H141b	109.4 (4)
H61a—C6a—H62a	109.5 (5)	C13b—C14b—H142b	109.5 (4)
C6a—C7a—C8a	111.15 (16)	C13b—C14b—H143b	109.4 (4)
C6a—C7a—H71a	109.1 (4)	H141b—C14b—H142b	109.6 (6)
C6a—C7a—H72a	109.3 (4)	H141b—C14b—H143b	109.5 (6)
C8a—C7a—H71a	108.9 (4)	H142b—C14b—H143b	109.4 (5)
C8a—C7a—H72a	109.2 (4)	C2—C3—O1c	110.59 (18)
H71a—C7a—H72a	109.2 (5)	C2—C3—H31	109.4 (4)
C7a—C8a—C9a	109.33 (15)	C2—C3—H32	109.2 (4)
C7a—C8a—H81a	109.5 (4)	O1c—C3—H31	109.1 (4)
C7a—C8a—H82a	109.5 (4)	O1c—C3—H32	109.3 (4)
C9a—C8a—H81a	109.4 (4)	H31—C3—H32	109.3 (5)
C9a—C8a—H82a	109.5 (4)	C3—O1c—C1c	116.4 (2)
H81a—C8a—H82a	109.6 (5)	O1c—C1c—C2c	110.87 (16)
C8a—C9a—C10a	111.03 (16)	O1c—C1c—O2c	123.9 (2)
C8a—C9a—H91a	109.0 (4)	C2c—C1c—O2c	124.1 (2)
C8a—C9a—H92a	109.4 (4)	C1c—C2c—C3c	110.25 (14)
C10a—C9a—H91a	109.0 (4)	C1c—C2c—H21c	109.3 (4)
C10a—C9a—H92a	109.2 (4)	C1c—C2c—H22c	109.2 (4)
H91a—C9a—H92a	109.3 (5)	C3c—C2c—H21c	109.4 (4)
C9a—C10a—C11a	109.25 (16)	C3c—C2c—H22c	109.3 (4)
C9a—C10a—H101a	109.5 (4)	H21c—C2c—H22c	109.3 (5)
C9a—C10a—H102a	109.5 (4)	C2c—C3c—C4c	110.47 (15)
C11a—C10a—H101a	109.5 (4)	C2c—C3c—H31c	109.4 (4)
C11a—C10a—H102a	109.5 (4)	C2c—C3c—H32c	109.0 (4)
H101a—C10a—H102a	109.5 (5)	C4c—C3c—H31c	109.4 (4)
C10a—C11a—C12a	110.84 (16)	C4c—C3c—H32c	109.1 (4)
C10a—C11a—H111a	109.1 (4)	H31c—C3c—H32c	109.4 (5)
C10a—C11a—H112a	109.3 (4)	C3c—C4c—C5c	109.96 (15)
C12a—C11a—H111a	109.1 (4)	C3c—C4c—H41c	109.4 (4)
C12a—C11a—H112a	109.2 (4)	C3c—C4c—H42c	109.4 (4)
H111a—C11a—H112a	109.3 (5)	C5c—C4c—H41c	109.3 (4)
C11a—C12a—C13a	109.57 (16)	C5c—C4c—H42c	109.3 (4)
C11a—C12a—H121a	109.4 (4)	H41c—C4c—H42c	109.5 (5)
C11a—C12a—H122a	109.5 (4)	C4c—C5c—C6c	110.69 (16)
C13a—C12a—H121a	109.4 (4)	C4c—C5c—H51c	109.1 (4)
C13a—C12a—H122a	109.5 (4)	C4c—C5c—H52c	109.2 (4)
H121a—C12a—H122a	109.4 (5)	C6c—C5c—H51c	109.3 (4)
C12a—C13a—C14a	110.31 (16)	C6c—C5c—H52c	109.2 (4)
C12a—C13a—H131a	109.4 (4)	H51c—C5c—H52c	109.3 (5)
C12a—C13a—H132a	109.2 (4)	C5c—C6c—C7c	109.46 (15)
C14a—C13a—H131a	109.3 (4)	C5c—C6c—H61c	109.5 (4)
C14a—C13a—H132a	109.3 (4)	C5c—C6c—H62c	109.4 (4)
H131a—C13a—H132a	109.3 (5)	C7c—C6c—H61c	109.4 (4)
C13a—C14a—H141a	109.5 (4)	C7c—C6c—H62c	109.5 (4)
C13a—C14a—H142a	109.4 (4)	H61c—C6c—H62c	109.6 (5)
C13a—C14a—H143a	109.5 (4)	C6c—C7c—C8c	111.31 (15)
H141a—C14a—H142a	109.4 (6)	C6c—C7c—H71c	108.9 (4)
H141a—C14a—H143a	109.4 (6)	C6c—C7c—H72c	109.2 (4)
H142a—C14a—H143a	109.5 (6)	C8c—C7c—H71c	109.0 (4)
O1a—C1—C2	109.20 (18)	C8c—C7c—H72c	109.0 (4)
O1a—C1—H11	109.7 (4)	H71c—C7c—H72c	109.3 (5)
O1a—C1—H12	109.4 (4)	C7c—C8c—C9c	108.69 (15)
C2—C1—H11	109.6 (4)	C7c—C8c—H81c	109.7 (4)
C2—C1—H12	109.5 (4)	C7c—C8c—H82c	109.7 (4)
H11—C1—H12	109.5 (6)	C9c—C8c—H81c	109.6 (4)
C1—C2—O1b	110.77 (17)	C9c—C8c—H82c	109.6 (4)
C1—C2—C3	111.03 (17)	H81c—C8c—H82c	109.6 (5)
C1—C2—H21	112.4 (4)	C8c—C9c—C10c	111.39 (15)
O1b—C2—C3	97.63 (18)	C8c—C9c—H91c	109.1 (4)
O1b—C2—H21	112.0 (5)	C8c—C9c—H92c	109.1 (4)
C3—C2—H21	112.2 (4)	C10c—C9c—H91c	108.9 (4)
C2—O1b—C1b	116.3 (2)	C10c—C9c—H92c	109.0 (4)
O1b—C1b—C2b	110.52 (19)	H91c—C9c—H92c	109.3 (5)
O1b—C1b—O2b	124.1 (3)	C9c—C10c—C11c	108.82 (15)
C2b—C1b—O2b	124.3 (2)	C9c—C10c—H101c	109.5 (4)
C1b—C2b—C3b	110.65 (15)	C9c—C10c—H102c	109.7 (4)
C1b—C2b—H21b	109.1 (4)	C11c—C10c—H101c	109.5 (4)
C1b—C2b—H22b	109.1 (4)	C11c—C10c—H102c	109.6 (4)
C3b—C2b—H21b	109.4 (4)	H101c—C10c—H102c	109.7 (5)
C3b—C2b—H22b	109.3 (4)	C10c—C11c—C12c	110.66 (15)
H21b—C2b—H22b	109.3 (5)	C10c—C11c—H111c	109.2 (4)
C2b—C3b—C4b	109.73 (16)	C10c—C11c—H112c	109.2 (4)
C2b—C3b—H31b	109.3 (4)	C12c—C11c—H111c	109.3 (4)
C2b—C3b—H32b	109.4 (4)	C12c—C11c—H112c	109.2 (4)
C4b—C3b—H31b	109.4 (4)	H111c—C11c—H112c	109.3 (5)
C4b—C3b—H32b	109.5 (4)	C11c—C12c—C13c	109.35 (15)
H31b—C3b—H32b	109.5 (6)	C11c—C12c—H121c	109.4 (4)
C3b—C4b—C5b	110.93 (16)	C11c—C12c—H122c	109.5 (4)
C3b—C4b—H41b	108.9 (4)	C13c—C12c—H121c	109.5 (4)
C3b—C4b—H42b	109.4 (4)	C13c—C12c—H122c	109.4 (4)
C5b—C4b—H41b	109.0 (4)	H121c—C12c—H122c	109.6 (5)
C5b—C4b—H42b	109.3 (4)	C12c—C13c—C14c	110.53 (15)
H41b—C4b—H42b	109.3 (6)	C12c—C13c—H131c	109.1 (4)
C4b—C5b—C6b	110.03 (16)	C12c—C13c—H132c	109.2 (4)
C4b—C5b—H51b	109.3 (4)	C14c—C13c—H131c	109.3 (4)
C4b—C5b—H52b	109.4 (4)	C14c—C13c—H132c	109.4 (4)
C6b—C5b—H51b	109.4 (4)	H131c—C13c—H132c	109.3 (5)
C6b—C5b—H52b	109.3 (4)	C13c—C14c—C15c	109.91 (16)
H51b—C5b—H52b	109.3 (6)	C13c—C14c—H141c	109.3 (4)
C5b—C6b—C7b	110.22 (16)	C13c—C14c—H142c	109.4 (4)
C5b—C6b—H61b	109.4 (4)	C15c—C14c—H141c	109.5 (4)
C5b—C6b—H62b	109.2 (4)	C15c—C14c—H142c	109.4 (4)
C7b—C6b—H61b	109.5 (4)	H141c—C14c—H142c	109.4 (5)
C7b—C6b—H62b	109.2 (4)	C14c—C15c—C16c	110.13 (17)
H61b—C6b—H62b	109.3 (6)	C14c—C15c—H151c	109.4 (4)
C6b—C7b—C8b	110.76 (16)	C14c—C15c—H152c	109.4 (4)
C6b—C7b—H71b	109.4 (4)	C16c—C15c—H151c	109.3 (4)
C6b—C7b—H72b	109.2 (4)	C16c—C15c—H152c	109.3 (4)
C8b—C7b—H71b	109.2 (4)	H151c—C15c—H152c	109.3 (5)
C8b—C7b—H72b	109.0 (4)	C15c—C16c—H161c	109.5 (4)
H71b—C7b—H72b	109.2 (6)	C15c—C16c—H162c	109.6 (4)
C7b—C8b—C9b	109.47 (16)	C15c—C16c—H163c	109.4 (4)
C7b—C8b—H81b	109.5 (4)	H161c—C16c—H162c	109.4 (5)
C7b—C8b—H82b	109.4 (4)	H161c—C16c—H163c	109.5 (6)
C9b—C8b—H81b	109.5 (4)	H162c—C16c—H163c	109.4 (5)

(LMM-B2-1_3R-CH1731-2) 1-lauroyl-2,3-dimeristoylglycerol

Crystal data

C43H82O6	Z = 2
Mr = 695.12	Dx = 1.02 Mg m^−3
Triclinic, P1	Melting point: 342 K
a = 5.44421 (6) Å	Synchrotron radiation, λ = 1.25007 Å
b = 11.4534 (2) Å	T = 316 K
c = 36.6924 (10) Å	Particle morphology: powder
α = 90.791 (3)°	white
β = 95.527 (2)°	cylinder, 1.5 × 2 mm
γ = 97.1768 (12)°	Specimen preparation: Prepared at 295 K
V = 2258.70 (8) Å^3

Data collection

ID31 ESRF Grenoble diffractometer	Data collection mode: transmission
Radiation source: synchrotron, ID31 ESRF Grenoble	Scan method: continuous
Specimen mounting: capillary	2θmin = 1.302°, 2θmax = 49.998°, 2θstep = 0.004°

Refinement

Least-squares matrix: full	Profile function: CW Profile function number 4 with 27 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) = 22.000 #2(GV) = -0.001 #3(GW) = 0.029 #4(GP) = 0.000 #5(LX) = 0.902 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0066 #11(H/L) = 0.0023 #12(eta) = 0.5201 Peak tails are ignored where the intensity is below 0.0020 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rp = 0.056	429 parameters
Rwp = 0.076	429 restraints
Rexp = 0.050	H-atom parameters constrained
R(F^2) = 0.07557	(Δ/σ)max = 1.12
χ^2 = 2.496	Background function: GSAS Background function number 1 with 16 terms. Shifted Chebyshev function of 1st kind 1: 76.7644 2: -53.3057 3: 14.3732 4: -18.1299 5: 34.2576 6: -27.1441 7: 3.18320 8: 5.13493 9: 5.05679 10: -11.7950 11: 6.76265 12: 0.481316 13: 1.04855 14: -4.73063 15: 5.64793 16: -1.58070
12175 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
O1a	0.4872 (2)	0.6195 (3)	0.42095 (4)	0.025*
C1a	0.38262 (16)	0.5862 (3)	0.38750 (3)	0.025*
C2a	0.5772 (2)	0.57086 (16)	0.36213 (3)	0.025*
O2a	0.1643 (3)	0.5807 (7)	0.37806 (6)	0.025*
C3a	0.4554 (2)	0.53289 (15)	0.32403 (3)	0.025*
C4a	0.6535 (2)	0.53339 (14)	0.29747 (3)	0.025*
C5a	0.5384 (2)	0.48274 (15)	0.26028 (3)	0.025*
C6a	0.7416 (2)	0.47372 (15)	0.23504 (3)	0.025*
C7a	0.6274 (2)	0.43024 (15)	0.19706 (3)	0.025*
C8a	0.8307 (2)	0.42672 (15)	0.17153 (3)	0.025*
C9a	0.7176 (2)	0.38233 (15)	0.13356 (3)	0.025*
C10a	0.9210 (2)	0.37991 (15)	0.10796 (3)	0.025*
C11a	0.8081 (2)	0.33500 (15)	0.07002 (3)	0.025*
C12a	1.0099 (2)	0.33755 (15)	0.04403 (4)	0.025*
C1	0.3278 (2)	0.60676 (13)	0.45084 (3)	0.025*
C2	0.4601 (2)	0.66833 (11)	0.48491 (3)	0.025*
O1b	0.3024 (2)	0.6532 (3)	0.51494 (4)	0.025*
C1b	0.40718 (17)	0.6859 (3)	0.54840 (3)	0.025*
C2b	0.2142 (2)	0.68304 (14)	0.57505 (3)	0.025*
O2b	0.6273 (2)	0.7012 (9)	0.55689 (6)	0.025*
C3b	0.3207 (2)	0.75125 (13)	0.61011 (3)	0.025*
C4b	0.1336 (2)	0.73579 (13)	0.63847 (3)	0.025*
C5b	0.2354 (2)	0.80532 (13)	0.67348 (3)	0.025*
C6b	0.0471 (2)	0.78827 (13)	0.70166 (3)	0.025*
C7b	0.1484 (2)	0.85632 (13)	0.73693 (3)	0.025*
C8b	−0.0410 (2)	0.83953 (13)	0.76494 (3)	0.025*
C9b	0.0583 (2)	0.90955 (13)	0.79995 (3)	0.025*
C10b	−0.1283 (2)	0.89121 (13)	0.82833 (3)	0.025*
C11b	−0.0306 (2)	0.96384 (12)	0.86293 (3)	0.025*
C12b	−0.2037 (2)	0.93709 (12)	0.89272 (3)	0.025*
C13b	−0.1063 (2)	1.01101 (13)	0.92708 (3)	0.025*
C14b	−0.2792 (3)	0.98466 (15)	0.95690 (4)	0.025*
C3	0.5179 (3)	0.79763 (10)	0.47859 (4)	0.025*
O1c	0.3219 (4)	0.83737 (10)	0.45352 (5)	0.025*
C1c	0.3328 (3)	0.95274 (9)	0.44860 (4)	0.025*
C2c	0.1176 (2)	0.98081 (10)	0.42293 (4)	0.025*
O2c	0.4976 (5)	1.02448 (16)	0.46193 (9)	0.025*
C3c	0.0651 (3)	0.89046 (11)	0.39152 (3)	0.025*
C4c	0.2038 (3)	0.93368 (11)	0.35923 (3)	0.025*
C5c	0.1390 (2)	0.84627 (11)	0.32715 (3)	0.025*
C6c	0.2859 (3)	0.88610 (11)	0.29539 (3)	0.025*
C7c	0.2311 (3)	0.79495 (11)	0.26423 (3)	0.025*
C8c	0.3724 (3)	0.83590 (11)	0.23203 (3)	0.025*
C9c	0.3164 (3)	0.74491 (11)	0.20082 (3)	0.025*
C10c	0.4566 (3)	0.78616 (11)	0.16850 (3)	0.025*
C11c	0.4012 (3)	0.69518 (11)	0.13721 (3)	0.025*
C12c	0.5403 (3)	0.73722 (11)	0.10483 (3)	0.025*
C13c	0.4767 (2)	0.64903 (12)	0.07289 (3)	0.025*
C14c	0.6402 (3)	0.68320 (14)	0.04239 (4)	0.025*
H121a	1.0847 (5)	0.4208 (3)	0.04110 (10)	0.05*
H122a	1.1418 (5)	0.2904 (3)	0.05423 (10)	0.05*
H123a	0.9358 (5)	0.3032 (3)	0.01963 (9)	0.05*
H111a	0.6815 (5)	0.3862 (3)	0.06050 (9)	0.05*
H112a	0.7258 (5)	0.2524 (3)	0.07162 (9)	0.05*
H101a	1.0421 (5)	0.3267 (3)	0.11790 (9)	0.05*
H102a	1.0095 (5)	0.4612 (3)	0.10618 (9)	0.05*
H91a	0.5969 (5)	0.4358 (3)	0.12367 (9)	0.05*
H92a	0.6285 (5)	0.3011 (3)	0.13524 (9)	0.05*
H81a	0.9503 (5)	0.3728 (3)	0.18151 (9)	0.05*
H82a	0.9212 (5)	0.5077 (3)	0.16982 (9)	0.05*
H71a	0.5086 (5)	0.4847 (3)	0.18722 (9)	0.05*
H72a	0.5362 (5)	0.3494 (3)	0.19867 (9)	0.05*
H61a	0.8546 (5)	0.4173 (3)	0.24531 (9)	0.05*
H62a	0.8394 (5)	0.5530 (3)	0.23325 (9)	0.05*
H51a	0.4194 (5)	0.5354 (3)	0.24929 (9)	0.05*
H52a	0.4474 (5)	0.4027 (3)	0.26336 (9)	0.05*
H41a	0.7836 (5)	0.4848 (3)	0.30739 (9)	0.05*
H42a	0.7319 (5)	0.6161 (3)	0.29463 (9)	0.05*
H31a	0.3642 (5)	0.4517 (3)	0.32482 (9)	0.05*
H32a	0.3356 (5)	0.5887 (3)	0.31562 (9)	0.05*
H21a	0.6868 (5)	0.6472 (3)	0.36068 (9)	0.05*
H22a	0.6798 (5)	0.5095 (3)	0.37181 (9)	0.05*
H11	0.1717 (5)	0.6421 (3)	0.44377 (9)	0.05*
H12	0.2850 (5)	0.5213 (3)	0.45566 (9)	0.05*
H141b	−0.4517 (5)	0.9979 (3)	0.94750 (9)	0.05*
H142b	−0.2787 (5)	0.9009 (3)	0.96419 (10)	0.05*
H143b	−0.2206 (6)	1.0379 (3)	0.97866 (9)	0.05*
H131b	−0.0965 (5)	1.0964 (3)	0.92125 (9)	0.05*
H132b	0.0634 (5)	0.9921 (3)	0.93595 (9)	0.05*
H121b	−0.2130 (5)	0.8517 (3)	0.89856 (9)	0.05*
H122b	−0.3735 (5)	0.9559 (3)	0.88389 (9)	0.05*
H111b	−0.0199 (5)	1.0494 (3)	0.85733 (9)	0.05*
H112b	0.1388 (5)	0.9443 (3)	0.87170 (9)	0.05*
H101b	−0.2900 (5)	0.9164 (3)	0.81814 (9)	0.05*
H102b	−0.1548 (5)	0.8060 (3)	0.83438 (9)	0.05*
H91b	0.0876 (5)	0.9951 (3)	0.79438 (9)	0.05*
H92b	0.2187 (5)	0.8828 (3)	0.80993 (9)	0.05*
H81b	−0.0735 (5)	0.7542 (3)	0.77057 (9)	0.05*
H82b	−0.1997 (5)	0.8675 (3)	0.75467 (9)	0.05*
H71b	0.1834 (5)	0.9419 (3)	0.73167 (9)	0.05*
H72b	0.3059 (5)	0.8269 (3)	0.74700 (9)	0.05*
H61b	0.0129 (5)	0.7027 (3)	0.70692 (9)	0.05*
H62b	−0.1109 (5)	0.8174 (3)	0.69168 (9)	0.05*
H51b	0.2681 (5)	0.8908 (3)	0.66795 (9)	0.05*
H52b	0.3942 (5)	0.7770 (3)	0.68353 (9)	0.05*
H41b	−0.0246 (5)	0.7646 (3)	0.62840 (9)	0.05*
H42b	0.0993 (5)	0.6505 (3)	0.64409 (9)	0.05*
H31b	0.3572 (5)	0.8367 (3)	0.60473 (9)	0.05*
H32b	0.4779 (5)	0.7210 (3)	0.61992 (9)	0.05*
H21b	0.1590 (5)	0.5995 (3)	0.58097 (9)	0.05*
H22b	0.0682 (5)	0.7193 (3)	0.56375 (9)	0.05*
H21	0.6184 (5)	0.6344 (3)	0.49169 (9)	0.05*
H141c	0.6198 (5)	0.7653 (3)	0.03482 (10)	0.05*
H142c	0.8182 (5)	0.6791 (3)	0.05134 (9)	0.05*
H143c	0.5903 (6)	0.6277 (3)	0.02091 (9)	0.05*
H131c	0.2979 (4)	0.6483 (3)	0.06337 (9)	0.05*
H132c	0.5049 (5)	0.5688 (3)	0.08142 (9)	0.05*
H121c	0.7233 (4)	0.7456 (3)	0.11223 (9)	0.05*
H122c	0.4916 (5)	0.8152 (3)	0.09712 (9)	0.05*
H111c	0.2183 (4)	0.6834 (3)	0.12953 (9)	0.05*
H112c	0.4553 (5)	0.6189 (3)	0.14563 (9)	0.05*
H101c	0.6392 (4)	0.7974 (3)	0.17630 (9)	0.05*
H102c	0.4038 (5)	0.8626 (3)	0.16002 (9)	0.05*
H91c	0.1337 (4)	0.7338 (3)	0.19307 (9)	0.05*
H92c	0.3691 (5)	0.6685 (3)	0.20932 (9)	0.05*
H81c	0.5549 (4)	0.8467 (3)	0.23990 (9)	0.05*
H82c	0.3206 (5)	0.9125 (3)	0.22351 (9)	0.05*
H71c	0.0487 (4)	0.7838 (3)	0.25633 (9)	0.05*
H72c	0.2835 (5)	0.7186 (3)	0.27282 (9)	0.05*
H61c	0.4676 (4)	0.8958 (3)	0.30375 (9)	0.05*
H62c	0.2375 (5)	0.9631 (3)	0.28662 (9)	0.05*
H51c	−0.0429 (4)	0.8410 (3)	0.31912 (9)	0.05*
H52c	0.1801 (5)	0.7671 (3)	0.33494 (9)	0.05*
H41c	0.3869 (4)	0.9418 (3)	0.36653 (9)	0.05*
H42c	0.1551 (5)	1.0119 (3)	0.35179 (9)	0.05*
H31c	0.1208 (5)	0.8144 (3)	0.39983 (9)	0.05*
H32c	−0.1176 (4)	0.8779 (3)	0.38377 (9)	0.05*
H21c	−0.0332 (7)	0.9796 (3)	0.43654 (9)	0.05*
H22c	0.1587 (5)	1.0609 (3)	0.41291 (9)	0.05*
H31	0.6803 (6)	0.8128 (3)	0.46777 (10)	0.05*
H32	0.5300 (7)	0.8420 (3)	0.50249 (8)	0.05*

Geometric parameters (Å, º)

O1a—C1a	1.3321 (15)	C3c—C2c	1.5201 (14)
O1a—C1	1.4602 (15)	C3c—C4c	1.5211 (15)
C1a—O1a	1.3321 (15)	C3c—H31c	1.000 (3)
C1a—C2a	1.5002 (14)	C3c—H32c	1.000 (3)
C1a—O2a	1.1994 (15)	C4c—C3c	1.5211 (15)
C2a—C1a	1.5002 (14)	C4c—C5c	1.5205 (14)
C2a—C3a	1.5218 (14)	C4c—H41c	1.000 (3)
C2a—H21a	1.000 (3)	C4c—H42c	1.000 (3)
C2a—H22a	1.000 (3)	C5c—C4c	1.5205 (14)
O2a—C1a	1.1994 (15)	C5c—C6c	1.5194 (15)
C3a—C2a	1.5218 (14)	C5c—H51c	1.000 (3)
C3a—C4a	1.5211 (14)	C5c—H52c	1.000 (3)
C3a—H31a	1.000 (3)	C6c—C5c	1.5194 (15)
C3a—H32a	1.000 (3)	C6c—C7c	1.5197 (14)
C4a—C3a	1.5211 (14)	C6c—H61c	0.999 (3)
C4a—C5a	1.5212 (14)	C6c—H62c	1.000 (3)
C4a—H41a	1.000 (3)	C7c—C6c	1.5197 (14)
C4a—H42a	1.000 (3)	C7c—C8c	1.5191 (15)
C5a—C4a	1.5212 (14)	C7c—H71c	0.999 (3)
C5a—C6a	1.5215 (14)	C7c—H72c	1.000 (3)
C5a—H51a	1.000 (3)	C8c—C7c	1.5191 (15)
C5a—H52a	1.000 (3)	C8c—C9c	1.5203 (14)
C6a—C5a	1.5215 (14)	C8c—H81c	1.000 (3)
C6a—C7a	1.5209 (14)	C8c—H82c	1.000 (3)
C6a—H61a	1.000 (3)	C9c—C8c	1.5203 (14)
C6a—H62a	1.000 (3)	C9c—C10c	1.5204 (15)
C7a—C6a	1.5209 (14)	C9c—H91c	0.999 (3)
C7a—C8a	1.5216 (14)	C9c—H92c	1.000 (3)
C7a—H71a	1.000 (3)	C10c—C9c	1.5204 (15)
C7a—H72a	1.000 (3)	C10c—C11c	1.5220 (14)
C8a—C7a	1.5216 (14)	C10c—H101c	1.000 (3)
C8a—C9a	1.5219 (14)	C10c—H102c	1.000 (3)
C8a—H81a	1.000 (3)	C11c—C10c	1.5220 (14)
C8a—H82a	1.000 (3)	C11c—C12c	1.5216 (15)
C9a—C8a	1.5219 (14)	C11c—H111c	1.000 (3)
C9a—C10a	1.5221 (14)	C11c—H112c	1.000 (3)
C9a—H91a	1.000 (3)	C12c—C11c	1.5216 (15)
C9a—H92a	1.000 (3)	C12c—C13c	1.5216 (14)
C10a—C9a	1.5221 (14)	C12c—H121c	1.000 (3)
C10a—C11a	1.5219 (14)	C12c—H122c	1.000 (3)
C10a—H101a	1.000 (3)	C13c—C12c	1.5216 (14)
C10a—H102a	1.000 (3)	C13c—C14c	1.5216 (16)
C11a—C10a	1.5219 (14)	C13c—H131c	1.001 (3)
C11a—C12a	1.5209 (15)	C13c—H132c	1.000 (3)
C11a—H111a	1.000 (3)	C14c—C13c	1.5216 (16)
C11a—H112a	1.000 (3)	C14c—H141c	1.000 (3)
C12a—C11a	1.5209 (15)	C14c—H142c	1.000 (3)
C12a—H121a	1.000 (3)	C14c—H143c	1.000 (3)
C12a—H122a	0.999 (3)	H121a—C12a	1.000 (3)
C12a—H123a	1.000 (3)	H122a—C12a	0.999 (3)
C1—O1a	1.4602 (15)	H123a—C12a	1.000 (3)
C1—C2	1.5015 (14)	H111a—C11a	1.000 (3)
C1—H11	1.000 (3)	H112a—C11a	1.000 (3)
C1—H12	1.000 (3)	H101a—C10a	1.000 (3)
C2—C1	1.5015 (14)	H102a—C10a	1.000 (3)
C2—O1b	1.4599 (15)	H91a—C9a	1.000 (3)
C2—C3	1.5011 (14)	H92a—C9a	1.000 (3)
C2—H21	1.000 (3)	H81a—C8a	1.000 (3)
O1b—C2	1.4599 (15)	H82a—C8a	1.000 (3)
O1b—C1b	1.3310 (14)	H71a—C7a	1.000 (3)
C1b—O1b	1.3310 (14)	H72a—C7a	1.000 (3)
C1b—C2b	1.5005 (13)	H61a—C6a	1.000 (3)
C1b—O2b	1.199 (2)	H62a—C6a	1.000 (3)
C2b—C1b	1.5005 (13)	H51a—C5a	1.000 (3)
C2b—C3b	1.5223 (14)	H52a—C5a	1.000 (3)
C2b—H21b	1.000 (3)	H41a—C4a	1.000 (3)
C2b—H22b	1.000 (3)	H42a—C4a	1.000 (3)
O2b—C1b	1.199 (2)	H31a—C3a	1.000 (3)
C3b—C2b	1.5223 (14)	H32a—C3a	1.000 (3)
C3b—C4b	1.5217 (14)	H21a—C2a	1.000 (3)
C3b—H31b	1.000 (3)	H22a—C2a	1.000 (3)
C3b—H32b	1.000 (3)	H11—C1	1.000 (3)
C4b—C3b	1.5217 (14)	H12—C1	1.000 (3)
C4b—C5b	1.5219 (14)	H141b—C14b	0.999 (3)
C4b—H41b	1.000 (3)	H142b—C14b	1.000 (3)
C4b—H42b	1.000 (3)	H143b—C14b	1.000 (3)
C5b—C4b	1.5219 (14)	H131b—C13b	1.000 (3)
C5b—C6b	1.5224 (14)	H132b—C13b	1.000 (3)
C5b—H51b	1.000 (3)	H121b—C12b	1.000 (3)
C5b—H52b	1.000 (3)	H122b—C12b	1.000 (3)
C6b—C5b	1.5224 (14)	H111b—C11b	1.000 (3)
C6b—C7b	1.5210 (14)	H112b—C11b	1.000 (3)
C6b—H61b	1.000 (3)	H101b—C10b	1.000 (3)
C6b—H62b	1.000 (3)	H102b—C10b	1.000 (3)
C7b—C6b	1.5210 (14)	H91b—C9b	1.000 (3)
C7b—C8b	1.5223 (14)	H92b—C9b	1.000 (3)
C7b—H71b	1.000 (3)	H81b—C8b	1.000 (3)
C7b—H72b	1.000 (3)	H82b—C8b	1.000 (3)
C8b—C7b	1.5223 (14)	H71b—C7b	1.000 (3)
C8b—C9b	1.5215 (14)	H72b—C7b	1.000 (3)
C8b—H81b	1.000 (3)	H61b—C6b	1.000 (3)
C8b—H82b	1.000 (3)	H62b—C6b	1.000 (3)
C9b—C8b	1.5215 (14)	H51b—C5b	1.000 (3)
C9b—C10b	1.5221 (14)	H52b—C5b	1.000 (3)
C9b—H91b	1.000 (3)	H41b—C4b	1.000 (3)
C9b—H92b	1.000 (3)	H42b—C4b	1.000 (3)
C10b—C9b	1.5221 (14)	H31b—C3b	1.000 (3)
C10b—C11b	1.5222 (14)	H32b—C3b	1.000 (3)
C10b—H101b	1.000 (3)	H21b—C2b	1.000 (3)
C10b—H102b	1.000 (3)	H22b—C2b	1.000 (3)
C11b—C10b	1.5222 (14)	H21—C2	1.000 (3)
C11b—C12b	1.5211 (14)	H141c—C14c	1.000 (3)
C11b—H111b	1.000 (3)	H142c—C14c	1.000 (3)
C11b—H112b	1.000 (3)	H143c—C14c	1.000 (3)
C12b—C11b	1.5211 (14)	H131c—C13c	1.001 (3)
C12b—C13b	1.5221 (14)	H132c—C13c	1.000 (3)
C12b—H121b	1.000 (3)	H121c—C12c	1.000 (3)
C12b—H122b	1.000 (3)	H122c—C12c	1.000 (3)
C13b—C12b	1.5221 (14)	H111c—C11c	1.000 (3)
C13b—C14b	1.5200 (16)	H112c—C11c	1.000 (3)
C13b—H131b	1.000 (3)	H101c—C10c	1.000 (3)
C13b—H132b	1.000 (3)	H102c—C10c	1.000 (3)
C14b—C13b	1.5200 (16)	H91c—C9c	0.999 (3)
C14b—H141b	0.999 (3)	H92c—C9c	1.000 (3)
C14b—H142b	1.000 (3)	H81c—C8c	1.000 (3)
C14b—H143b	1.000 (3)	H82c—C8c	1.000 (3)
C3—C2	1.5011 (14)	H71c—C7c	0.999 (3)
C3—O1c	1.4616 (18)	H72c—C7c	1.000 (3)
C3—H31	1.000 (3)	H61c—C6c	0.999 (3)
C3—H32	1.000 (3)	H62c—C6c	1.000 (3)
O1c—C3	1.4616 (18)	H51c—C5c	1.000 (3)
O1c—C1c	1.3309 (14)	H52c—C5c	1.000 (3)
C1c—O1c	1.3309 (14)	H41c—C4c	1.000 (3)
C1c—C2c	1.5008 (15)	H42c—C4c	1.000 (3)
C1c—O2c	1.1998 (19)	H31c—C3c	1.000 (3)
C2c—C1c	1.5008 (15)	H32c—C3c	1.000 (3)
C2c—C3c	1.5201 (14)	H21c—C2c	1.000 (3)
C2c—H21c	1.000 (3)	H22c—C2c	1.000 (3)
C2c—H22c	1.000 (3)	H31—C3	1.000 (3)
O2c—C1c	1.1998 (19)	H32—C3	1.000 (3)
C1a—O1a—C1	117.14 (9)	C9b—C8b—H82b	109.4 (2)
O1a—C1a—C2a	110.84 (8)	H81b—C8b—H82b	109.4 (2)
O1a—C1a—O2a	124.38 (14)	C8b—C9b—C10b	110.20 (8)
C2a—C1a—O2a	124.38 (11)	C8b—C9b—H91b	109.3 (2)
C1a—C2a—C3a	110.33 (8)	C8b—C9b—H92b	109.3 (2)
C1a—C2a—H21a	109.3 (2)	C10b—C9b—H91b	109.30 (18)
C1a—C2a—H22a	109.28 (19)	C10b—C9b—H92b	109.34 (19)
C3a—C2a—H21a	109.3 (2)	H91b—C9b—H92b	109.4 (2)
C3a—C2a—H22a	109.3 (2)	C9b—C10b—C11b	109.89 (8)
H21a—C2a—H22a	109.3 (2)	C9b—C10b—H101b	109.35 (19)
C2a—C3a—C4a	109.73 (8)	C9b—C10b—H102b	109.41 (18)
C2a—C3a—H31a	109.4 (2)	C11b—C10b—H101b	109.4 (2)
C2a—C3a—H32a	109.4 (2)	C11b—C10b—H102b	109.4 (2)
C4a—C3a—H31a	109.42 (18)	H101b—C10b—H102b	109.4 (2)
C4a—C3a—H32a	109.40 (18)	C10b—C11b—C12b	110.26 (8)
H31a—C3a—H32a	109.4 (2)	C10b—C11b—H111b	109.3 (2)
C3a—C4a—C5a	110.35 (8)	C10b—C11b—H112b	109.3 (2)
C3a—C4a—H41a	109.27 (18)	C12b—C11b—H111b	109.29 (18)
C3a—C4a—H42a	109.30 (18)	C12b—C11b—H112b	109.31 (19)
C5a—C4a—H41a	109.3 (2)	H111b—C11b—H112b	109.4 (2)
C5a—C4a—H42a	109.3 (2)	C11b—C12b—C13b	109.96 (8)
H41a—C4a—H42a	109.3 (2)	C11b—C12b—H121b	109.38 (18)
C4a—C5a—C6a	109.77 (8)	C11b—C12b—H122b	109.37 (19)
C4a—C5a—H51a	109.4 (2)	C13b—C12b—H121b	109.4 (2)
C4a—C5a—H52a	109.4 (2)	C13b—C12b—H122b	109.4 (2)
C6a—C5a—H51a	109.39 (18)	H121b—C12b—H122b	109.4 (2)
C6a—C5a—H52a	109.41 (19)	C12b—C13b—C14b	110.09 (9)
H51a—C5a—H52a	109.4 (2)	C12b—C13b—H131b	109.4 (2)
C5a—C6a—C7a	110.21 (8)	C12b—C13b—H132b	109.4 (2)
C5a—C6a—H61a	109.30 (18)	C14b—C13b—H131b	109.35 (18)
C5a—C6a—H62a	109.33 (19)	C14b—C13b—H132b	109.29 (19)
C7a—C6a—H61a	109.3 (2)	H131b—C13b—H132b	109.3 (2)
C7a—C6a—H62a	109.3 (2)	C13b—C14b—H141b	109.5 (2)
H61a—C6a—H62a	109.4 (2)	C13b—C14b—H142b	109.47 (19)
C6a—C7a—C8a	109.91 (8)	C13b—C14b—H143b	109.44 (18)
C6a—C7a—H71a	109.4 (2)	H141b—C14b—H142b	109.5 (2)
C6a—C7a—H72a	109.4 (2)	H141b—C14b—H143b	109.5 (3)
C8a—C7a—H71a	109.37 (18)	H142b—C14b—H143b	109.4 (3)
C8a—C7a—H72a	109.38 (18)	C2—C3—O1c	110.13 (9)
H71a—C7a—H72a	109.4 (2)	C2—C3—H31	109.34 (19)
C7a—C8a—C9a	110.12 (8)	C2—C3—H32	109.31 (19)
C7a—C8a—H81a	109.30 (18)	O1c—C3—H31	109.4 (2)
C7a—C8a—H82a	109.34 (18)	O1c—C3—H32	109.4 (2)
C9a—C8a—H81a	109.3 (2)	H31—C3—H32	109.3 (3)
C9a—C8a—H82a	109.4 (2)	C3—O1c—C1c	116.95 (12)
H81a—C8a—H82a	109.4 (2)	O1c—C1c—C2c	111.11 (10)
C8a—C9a—C10a	110.06 (8)	O1c—C1c—O2c	124.41 (14)
C8a—C9a—H91a	109.3 (2)	C2c—C1c—O2c	124.43 (11)
C8a—C9a—H92a	109.4 (2)	C1c—C2c—C3c	110.09 (9)
C10a—C9a—H91a	109.33 (18)	C1c—C2c—H21c	109.4 (2)
C10a—C9a—H92a	109.37 (18)	C1c—C2c—H22c	109.34 (19)
H91a—C9a—H92a	109.4 (2)	C3c—C2c—H21c	109.4 (2)
C9a—C10a—C11a	110.08 (8)	C3c—C2c—H22c	109.34 (19)
C9a—C10a—H101a	109.33 (18)	H21c—C2c—H22c	109.4 (2)
C9a—C10a—H102a	109.37 (18)	C2c—C3c—C4c	110.10 (9)
C11a—C10a—H101a	109.3 (2)	C2c—C3c—H31c	109.4 (2)
C11a—C10a—H102a	109.3 (2)	C2c—C3c—H32c	109.31 (19)
H101a—C10a—H102a	109.4 (2)	C4c—C3c—H31c	109.36 (18)
C10a—C11a—C12a	110.07 (9)	C4c—C3c—H32c	109.33 (19)
C10a—C11a—H111a	109.4 (2)	H31c—C3c—H32c	109.4 (2)
C10a—C11a—H112a	109.4 (2)	C3c—C4c—C5c	109.87 (8)
C12a—C11a—H111a	109.32 (18)	C3c—C4c—H41c	109.41 (19)
C12a—C11a—H112a	109.34 (19)	C3c—C4c—H42c	109.40 (18)
H111a—C11a—H112a	109.4 (2)	C5c—C4c—H41c	109.4 (2)
C11a—C12a—H121a	109.5 (2)	C5c—C4c—H42c	109.4 (2)
C11a—C12a—H122a	109.5 (2)	H41c—C4c—H42c	109.4 (2)
C11a—C12a—H123a	109.48 (18)	C4c—C5c—C6c	110.14 (8)
H121a—C12a—H122a	109.5 (2)	C4c—C5c—H51c	109.32 (19)
H121a—C12a—H123a	109.4 (3)	C4c—C5c—H52c	109.4 (2)
H122a—C12a—H123a	109.4 (3)	C6c—C5c—H51c	109.28 (19)
O1a—C1—C2	110.10 (9)	C6c—C5c—H52c	109.34 (18)
O1a—C1—H11	109.36 (19)	H51c—C5c—H52c	109.4 (2)
O1a—C1—H12	109.35 (19)	C5c—C6c—C7c	109.85 (8)
C2—C1—H11	109.3 (2)	C5c—C6c—H61c	109.39 (19)
C2—C1—H12	109.3 (2)	C5c—C6c—H62c	109.40 (17)
H11—C1—H12	109.4 (2)	C7c—C6c—H61c	109.40 (19)
C1—C2—O1b	109.94 (9)	C7c—C6c—H62c	109.4 (2)
C1—C2—C3	110.11 (9)	H61c—C6c—H62c	109.4 (2)
C1—C2—H21	109.45 (19)	C6c—C7c—C8c	110.04 (8)
O1b—C2—C3	108.43 (15)	C6c—C7c—H71c	109.34 (19)
O1b—C2—H21	109.5 (2)	C6c—C7c—H72c	109.4 (2)
C3—C2—H21	109.45 (18)	C8c—C7c—H71c	109.34 (19)
C2—O1b—C1b	117.20 (10)	C8c—C7c—H72c	109.36 (18)
O1b—C1b—C2b	110.71 (8)	H71c—C7c—H72c	109.4 (2)
O1b—C1b—O2b	124.33 (14)	C7c—C8c—C9c	109.96 (8)
C2b—C1b—O2b	124.37 (11)	C7c—C8c—H81c	109.34 (19)
C1b—C2b—C3b	110.36 (9)	C7c—C8c—H82c	109.37 (17)
C1b—C2b—H21b	109.3 (2)	C9c—C8c—H81c	109.38 (19)
C1b—C2b—H22b	109.27 (19)	C9c—C8c—H82c	109.4 (2)
C3b—C2b—H21b	109.3 (2)	H81c—C8c—H82c	109.4 (2)
C3b—C2b—H22b	109.3 (2)	C8c—C9c—C10c	109.98 (8)
H21b—C2b—H22b	109.3 (2)	C8c—C9c—H91c	109.34 (19)
C2b—C3b—C4b	109.73 (8)	C8c—C9c—H92c	109.3 (2)
C2b—C3b—H31b	109.4 (2)	C10c—C9c—H91c	109.38 (19)
C2b—C3b—H32b	109.4 (2)	C10c—C9c—H92c	109.38 (18)
C4b—C3b—H31b	109.42 (18)	H91c—C9c—H92c	109.4 (2)
C4b—C3b—H32b	109.42 (19)	C9c—C10c—C11c	110.12 (8)
H31b—C3b—H32b	109.4 (2)	C9c—C10c—H101c	109.30 (19)
C3b—C4b—C5b	110.38 (8)	C9c—C10c—H102c	109.34 (17)
C3b—C4b—H41b	109.26 (19)	C11c—C10c—H101c	109.33 (19)
C3b—C4b—H42b	109.31 (18)	C11c—C10c—H102c	109.4 (2)
C5b—C4b—H41b	109.3 (2)	H101c—C10c—H102c	109.4 (2)
C5b—C4b—H42b	109.3 (2)	C10c—C11c—C12c	109.96 (8)
H41b—C4b—H42b	109.3 (2)	C10c—C11c—H111c	109.38 (19)
C4b—C5b—C6b	109.77 (8)	C10c—C11c—H112c	109.4 (2)
C4b—C5b—H51b	109.4 (2)	C12c—C11c—H111c	109.37 (19)
C4b—C5b—H52b	109.4 (2)	C12c—C11c—H112c	109.38 (18)
C6b—C5b—H51b	109.41 (18)	H111c—C11c—H112c	109.4 (2)
C6b—C5b—H52b	109.41 (19)	C11c—C12c—C13c	110.15 (8)
H51b—C5b—H52b	109.4 (2)	C11c—C12c—H121c	109.33 (19)
C5b—C6b—C7b	110.18 (8)	C11c—C12c—H122c	109.33 (18)
C5b—C6b—H61b	109.34 (18)	C13c—C12c—H121c	109.3 (2)
C5b—C6b—H62b	109.32 (18)	C13c—C12c—H122c	109.3 (2)
C7b—C6b—H61b	109.3 (2)	H121c—C12c—H122c	109.4 (2)
C7b—C6b—H62b	109.3 (2)	C12c—C13c—C14c	109.99 (9)
H61b—C6b—H62b	109.4 (2)	C12c—C13c—H131c	109.4 (2)
C6b—C7b—C8b	109.99 (8)	C12c—C13c—H132c	109.4 (2)
C6b—C7b—H71b	109.4 (2)	C14c—C13c—H131c	109.32 (19)
C6b—C7b—H72b	109.4 (2)	C14c—C13c—H132c	109.38 (18)
C8b—C7b—H71b	109.36 (18)	H131c—C13c—H132c	109.4 (2)
C8b—C7b—H72b	109.37 (19)	C13c—C14c—H141c	109.50 (19)
H71b—C7b—H72b	109.4 (2)	C13c—C14c—H142c	109.5 (2)
C7b—C8b—C9b	109.97 (8)	C13c—C14c—H143c	109.48 (19)
C7b—C8b—H81b	109.38 (18)	H141c—C14c—H142c	109.5 (2)
C7b—C8b—H82b	109.35 (18)	H141c—C14c—H143c	109.5 (3)
C9b—C8b—H81b	109.4 (2)	H142c—C14c—H143c	109.4 (3)

(LLM-B2-1_3) 1,2-dilauroyl-3-meristoylglycerol

Crystal data

C41H78O6	Z = 2
Mr = 667.07	Dx = 1.034 Mg m^−3
Triclinic, P1	Melting point: 316 K
a = 5.46035 (9) Å	Synchrotron radiation, λ = 0.800001 Å
b = 12.1468 (3) Å	T = 295 K
c = 33.0451 (9) Å	Particle morphology: powder
α = 96.186 (3)°	white
β = 87.054 (3)°	cylinder, 15 × 1.5 mm
γ = 100.4804 (18)°	Specimen preparation: Prepared at 295 K
V = 2141.50 (9) Å^3

Data collection

BM01b ESRF Grenoble diffractometer	Data collection mode: transmission
Radiation source: synchrotron, BM01b ESRF Grenoble	Scan method: continuous
Specimen mounting: capillary	2θmin = 0.534°, 2θmax = 35.004°, 2θstep = 0.005°

Refinement

Least-squares matrix: full	Profile function: CW Profile function number 4 with 27 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) = 96.660 #2(GV) = -1.000 #3(GW) = 0.022 #4(GP) = 0.000 #5(LX) = 0.999 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0042 #11(H/L) = 0.0034 #12(eta) = 0.5321 Peak tails are ignored where the intensity is below 0.0035 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rp = 0.048	408 parameters
Rwp = 0.064	399 restraints
Rexp = 0.011	H-atom parameters constrained
R(F^2) = 0.09653	(Δ/σ)max = 0.21
χ^2 = 42.902	Background function: GSAS Background function number 1 with 13 terms. Shifted Chebyshev function of 1st kind 1: 6571.06 2: -4532.32 3: 2360.53 4: -2105.50 5: 2459.77 6: -1820.17 7: 522.534 8: -142.619 9: 343.303 10: -479.527 11: 215.105 12: -103.304 13: 50.8754
6895 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
O1a	−0.4631 (5)	0.4313 (6)	−0.45295 (15)	0.0253*
C1a	−0.4034 (5)	0.4676 (5)	−0.41060 (9)	0.0253*
C2a	−0.6309 (5)	0.4923 (4)	−0.38582 (11)	0.0253*
O2a	−0.1979 (13)	0.4793 (11)	−0.39738 (15)	0.0253*
C3a	−0.5579 (5)	0.5390 (4)	−0.34248 (11)	0.0253*
C4a	−0.7660 (5)	0.5923 (4)	−0.32046 (11)	0.0253*
C5a	−0.6860 (5)	0.6420 (4)	−0.27793 (11)	0.0253*
C6a	−0.8899 (5)	0.6975 (4)	−0.25575 (11)	0.0253*
C7a	−0.8208 (5)	0.7334 (4)	−0.21197 (11)	0.0253*
C8a	−1.0203 (5)	0.7908 (4)	−0.18935 (11)	0.0253*
C9a	−0.9430 (5)	0.8291 (4)	−0.14561 (11)	0.0253*
C10a	−1.1419 (5)	0.8853 (4)	−0.12211 (11)	0.0253*
C11a	−1.0614 (5)	0.9233 (4)	−0.07859 (12)	0.0253*
C12a	−1.2565 (7)	0.9812 (4)	−0.05525 (13)	0.0253*
C1	−0.3146 (5)	0.3689 (3)	−0.47422 (11)	0.0253*
C2	−0.4552 (6)	0.2960 (3)	−0.50785 (10)	0.0253*
O1b	−0.3415 (9)	0.3172 (3)	−0.54378 (17)	0.0253*
C1b	−0.3901 (6)	0.2280 (4)	−0.57801 (14)	0.0253*
C2b	−0.1590 (7)	0.2222 (3)	−0.60460 (13)	0.0253*
O2b	−0.5935 (12)	0.1803 (8)	−0.5880 (3)	0.0253*
C3b	−0.2087 (7)	0.1223 (3)	−0.63747 (12)	0.0253*
C4b	−0.0036 (7)	0.1330 (3)	−0.67124 (12)	0.0253*
C5b	−0.0528 (7)	0.0315 (3)	−0.70301 (12)	0.0253*
C6b	0.1484 (7)	0.0395 (3)	−0.73682 (12)	0.0253*
C7b	0.0883 (7)	−0.0604 (3)	−0.76824 (12)	0.0253*
C8b	0.2939 (7)	−0.0597 (3)	−0.80040 (12)	0.0253*
C9b	0.2310 (7)	−0.1614 (3)	−0.83128 (12)	0.0253*
C10b	0.4249 (7)	−0.1568 (3)	−0.86576 (12)	0.0253*
C11b	0.3648 (7)	−0.2608 (3)	−0.89601 (12)	0.0253*
C12b	0.5580 (7)	−0.2562 (4)	−0.93083 (13)	0.0253*
C3	−0.4717 (6)	0.1732 (4)	−0.50169 (11)	0.0253*
O1c	−0.4919 (7)	0.1511 (6)	−0.46281 (12)	0.0253*
C1c	−0.2840 (6)	0.1023 (4)	−0.44966 (9)	0.0253*
C2c	−0.3633 (7)	0.0742 (3)	−0.40817 (11)	0.0253*
O2c	−0.0704 (8)	0.1250 (7)	−0.46159 (16)	0.0253*
C3c	−0.2370 (6)	0.1649 (3)	−0.37739 (12)	0.0253*
C4c	−0.4226 (6)	0.1910 (3)	−0.34481 (12)	0.0253*
C5c	−0.3020 (6)	0.2770 (3)	−0.31238 (12)	0.0253*
C6c	−0.4921 (6)	0.2934 (3)	−0.27945 (12)	0.0253*
C7c	−0.3880 (6)	0.3804 (3)	−0.24648 (12)	0.0253*
C8c	−0.5912 (6)	0.3920 (3)	−0.21492 (12)	0.0253*
C9c	−0.5012 (6)	0.4753 (3)	−0.18022 (12)	0.0253*
C10c	−0.7138 (6)	0.4801 (3)	−0.14899 (12)	0.0253*
C11c	−0.6358 (6)	0.5680 (3)	−0.11386 (12)	0.0253*
C12c	−0.8499 (7)	0.5691 (3)	−0.08279 (12)	0.0253*
C13c	−0.7751 (7)	0.6574 (3)	−0.04739 (12)	0.0253*
C14c	−0.9837 (7)	0.6519 (4)	−0.01479 (13)	0.0253*
H121a	−1.2767 (19)	1.0487 (9)	−0.0689 (3)	0.0506*
H122a	−1.4185 (15)	0.9280 (9)	−0.0548 (3)	0.0506*
H123a	−1.2019 (16)	1.0056 (8)	−0.0266 (4)	0.0506*
H111a	−0.8994 (15)	0.9769 (9)	−0.0791 (3)	0.0506*
H112a	−1.040 (2)	0.8564 (9)	−0.0648 (3)	0.0506*
H101a	−1.3025 (15)	0.8307 (9)	−0.1217 (3)	0.0506*
H102a	−1.166 (2)	0.9523 (9)	−0.1358 (3)	0.0506*
H91a	−0.7829 (15)	0.8836 (9)	−0.1459 (3)	0.0506*
H92a	−0.919 (2)	0.7623 (9)	−0.1319 (3)	0.0506*
H81a	−1.1813 (15)	0.7370 (9)	−0.1893 (3)	0.0506*
H82a	−1.0403 (19)	0.8577 (9)	−0.2033 (3)	0.0506*
H71a	−0.6591 (15)	0.7866 (9)	−0.2114 (3)	0.0506*
H72a	−0.8036 (19)	0.6658 (9)	−0.1984 (3)	0.0506*
H61a	−1.0499 (15)	0.6433 (9)	−0.2565 (3)	0.0506*
H62a	−0.9087 (19)	0.7648 (9)	−0.2693 (3)	0.0506*
H51a	−0.5315 (14)	0.6992 (9)	−0.2800 (3)	0.0506*
H52a	−0.652 (2)	0.5806 (9)	−0.2622 (3)	0.0506*
H41a	−0.9190 (14)	0.5338 (9)	−0.3184 (3)	0.0506*
H42a	−0.802 (2)	0.6530 (9)	−0.3359 (3)	0.0506*
H31a	−0.526 (2)	0.4763 (9)	−0.3272 (3)	0.0506*
H32a	−0.4042 (14)	0.5968 (9)	−0.3435 (3)	0.0506*
H21a	−0.705 (3)	0.5488 (8)	−0.3987 (3)	0.0506*
H22a	−0.7553 (14)	0.4219 (11)	−0.3850 (3)	0.0506*
H11	−0.1691 (14)	0.4196 (9)	−0.4861 (3)	0.0506*
H12	−0.253 (2)	0.3205 (8)	−0.4558 (3)	0.0506*
H121b	0.5585 (18)	−0.1870 (10)	−0.9450 (3)	0.0506*
H122b	0.725 (2)	−0.2537 (7)	−0.9199 (3)	0.0506*
H123b	0.5165 (14)	−0.3243 (10)	−0.9505 (3)	0.0506*
H111b	0.198 (2)	−0.2640 (7)	−0.9071 (3)	0.0506*
H112b	0.3652 (18)	−0.3295 (9)	−0.8819 (3)	0.0506*
H101b	0.4256 (18)	−0.0877 (10)	−0.8800 (3)	0.0506*
H102b	0.591 (2)	−0.1539 (7)	−0.8545 (3)	0.0506*
H91b	0.065 (2)	−0.1620 (7)	−0.8424 (3)	0.0506*
H92b	0.2266 (18)	−0.2313 (10)	−0.8177 (3)	0.0506*
H81b	0.453 (2)	−0.0624 (7)	−0.7874 (3)	0.0506*
H82b	0.3118 (17)	0.0104 (10)	−0.8143 (3)	0.0506*
H71b	−0.070 (3)	−0.0570 (7)	−0.7813 (3)	0.0506*
H72b	0.0687 (17)	−0.1309 (10)	−0.7547 (3)	0.0506*
H61b	0.313 (2)	0.0396 (7)	−0.7252 (3)	0.0506*
H62b	0.1538 (18)	0.1108 (10)	−0.7500 (3)	0.0506*
H51b	−0.218 (2)	0.0286 (7)	−0.7152 (3)	0.0506*
H52b	−0.0554 (18)	−0.0387 (10)	−0.6897 (3)	0.0506*
H41b	−0.0033 (18)	0.2037 (10)	−0.6847 (3)	0.0506*
H42b	0.162 (2)	0.1363 (7)	−0.6592 (3)	0.0506*
H31b	−0.2128 (18)	0.0509 (10)	−0.6249 (3)	0.0506*
H32b	−0.374 (2)	0.1208 (7)	−0.6496 (3)	0.0506*
H21b	−0.1109 (16)	0.2937 (10)	−0.6179 (3)	0.0506*
H22b	−0.020 (3)	0.2126 (7)	−0.5875 (3)	0.0506*
H21	−0.627 (2)	0.3134 (7)	−0.5076 (3)	0.0506*
H141c	−1.142 (3)	0.6611 (7)	−0.0271 (3)	0.0506*
H142c	−1.0084 (17)	0.5772 (10)	−0.0034 (3)	0.0506*
H143c	−0.9379 (14)	0.7136 (9)	0.0076 (3)	0.0506*
H131c	−0.7431 (16)	0.7340 (11)	−0.0574 (3)	0.0506*
H132c	−0.620 (3)	0.6434 (7)	−0.0355 (3)	0.0506*
H121c	−0.8952 (16)	0.4933 (11)	−0.0724 (3)	0.0506*
H122c	−0.996 (3)	0.5868 (7)	−0.0960 (3)	0.0506*
H111c	−0.5899 (16)	0.6439 (11)	−0.1243 (3)	0.0506*
H112c	−0.490 (3)	0.5498 (7)	−0.1008 (3)	0.0506*
H101c	−0.7635 (16)	0.4048 (11)	−0.1384 (3)	0.0506*
H102c	−0.859 (3)	0.4992 (7)	−0.1623 (3)	0.0506*
H91c	−0.4456 (15)	0.5510 (11)	−0.1902 (3)	0.0506*
H92c	−0.360 (3)	0.4517 (7)	−0.1677 (3)	0.0506*
H81c	−0.6528 (15)	0.3175 (11)	−0.2046 (3)	0.0506*
H82c	−0.730 (3)	0.4170 (7)	−0.2276 (3)	0.0506*
H71c	−0.3306 (15)	0.4536 (10)	−0.2579 (3)	0.0506*
H72c	−0.246 (3)	0.3566 (7)	−0.2341 (3)	0.0506*
H61c	−0.5510 (15)	0.2205 (10)	−0.2676 (3)	0.0506*
H62c	−0.635 (3)	0.3176 (7)	−0.2912 (3)	0.0506*
H51c	−0.2400 (15)	0.3495 (10)	−0.3241 (3)	0.0506*
H52c	−0.161 (3)	0.2497 (7)	−0.3011 (3)	0.0506*
H41c	−0.4961 (15)	0.1207 (10)	−0.3323 (3)	0.0506*
H42c	−0.558 (3)	0.2207 (8)	−0.3570 (3)	0.0506*
H31c	−0.097 (3)	0.1382 (7)	−0.3652 (3)	0.0506*
H32c	−0.1703 (15)	0.2342 (10)	−0.3911 (3)	0.0506*
H21c	−0.5484 (19)	0.0686 (7)	−0.4047 (3)	0.0506*
H22c	−0.317 (2)	0.0004 (10)	−0.4038 (3)	0.0506*
H31	−0.3190 (19)	0.1475 (8)	−0.5143 (3)	0.0506*
H32	−0.6214 (16)	0.1285 (8)	−0.5162 (3)	0.0506*

Geometric parameters (Å, º)

O1a—C1a	1.456 (6)	C3c—H31c	1.001 (16)
O1a—C1	1.332 (6)	C3c—H32c	1.000 (12)
C1a—O1a	1.456 (6)	C4c—C3c	1.489 (5)
C1a—C2a	1.511 (5)	C4c—C5c	1.502 (5)
C1a—O2a	1.204 (8)	C4c—H41c	0.997 (12)
C2a—C1a	1.511 (5)	C4c—H42c	0.998 (16)
C2a—C3a	1.528 (5)	C5c—C4c	1.502 (5)
C2a—H21a	0.999 (13)	C5c—C6c	1.488 (5)
C2a—H22a	0.992 (11)	C5c—H51c	0.997 (13)
O2a—C1a	1.204 (8)	C5c—H52c	0.995 (16)
C3a—C2a	1.528 (5)	C6c—C5c	1.488 (5)
C3a—C4a	1.523 (5)	C6c—C7c	1.491 (5)
C3a—H31a	1.005 (12)	C6c—H61c	0.999 (12)
C3a—H32a	0.993 (9)	C6c—H62c	0.991 (16)
C4a—C3a	1.523 (5)	C7c—C6c	1.491 (5)
C4a—C5a	1.521 (5)	C7c—C8c	1.498 (5)
C4a—H41a	0.998 (9)	C7c—H71c	0.994 (13)
C4a—H42a	0.994 (12)	C7c—H72c	0.996 (16)
C5a—C4a	1.521 (5)	C8c—C7c	1.498 (5)
C5a—C6a	1.521 (5)	C8c—C9c	1.486 (5)
C5a—H51a	0.995 (9)	C8c—H81c	0.997 (13)
C5a—H52a	1.002 (12)	C8c—H82c	0.993 (16)
C6a—C5a	1.521 (5)	C9c—C8c	1.486 (5)
C6a—C7a	1.512 (5)	C9c—C10c	1.518 (5)
C6a—H61a	0.993 (9)	C9c—H91c	1.000 (13)
C6a—H62a	0.996 (13)	C9c—H92c	0.996 (16)
C7a—C6a	1.512 (5)	C10c—C9c	1.518 (5)
C7a—C8a	1.520 (5)	C10c—C11c	1.512 (5)
C7a—H71a	0.994 (9)	C10c—H101c	1.000 (13)
C7a—H72a	0.999 (13)	C10c—H102c	1.001 (15)
C8a—C7a	1.520 (5)	C11c—C10c	1.512 (5)
C8a—C9a	1.527 (5)	C11c—C12c	1.517 (5)
C8a—H81a	0.996 (9)	C11c—H111c	1.003 (13)
C8a—H82a	1.002 (13)	C11c—H112c	0.995 (15)
C9a—C8a	1.527 (5)	C12c—C11c	1.517 (5)
C9a—C10a	1.523 (5)	C12c—C13c	1.518 (5)
C9a—H91a	0.996 (9)	C12c—H121c	1.001 (13)
C9a—H92a	1.002 (13)	C12c—H122c	0.996 (15)
C10a—C9a	1.523 (5)	C13c—C12c	1.518 (5)
C10a—C11a	1.524 (5)	C13c—C14c	1.524 (5)
C10a—H101a	0.999 (9)	C13c—H131c	1.003 (13)
C10a—H102a	1.003 (13)	C13c—H132c	1.001 (15)
C11a—C10a	1.524 (5)	C14c—C13c	1.524 (5)
C11a—C12a	1.515 (5)	C14c—H141c	1.002 (15)
C11a—H111a	0.999 (9)	C14c—H142c	1.002 (13)
C11a—H112a	1.001 (13)	C14c—H143c	1.003 (11)
C12a—C11a	1.515 (5)	H121a—C12a	1.004 (13)
C12a—H121a	1.004 (13)	H122a—C12a	0.997 (9)
C12a—H122a	0.997 (9)	H123a—C12a	1.004 (13)
C12a—H123a	1.004 (13)	H111a—C11a	0.999 (9)
C1—O1a	1.332 (6)	H112a—C11a	1.001 (13)
C1—C2	1.496 (4)	H101a—C10a	0.999 (9)
C1—H11	1.003 (9)	H102a—C10a	1.003 (13)
C1—H12	1.000 (12)	H91a—C9a	0.996 (9)
C2—C1	1.496 (4)	H92a—C9a	1.002 (13)
C2—O1b	1.339 (6)	H81a—C8a	0.996 (9)
C2—C3	1.513 (5)	H82a—C8a	1.002 (13)
C2—H21	1.000 (14)	H71a—C7a	0.994 (9)
O1b—C2	1.339 (6)	H72a—C7a	0.999 (13)
O1b—C1b	1.478 (6)	H61a—C6a	0.993 (9)
C1b—O1b	1.478 (6)	H62a—C6a	0.996 (13)
C1b—C2b	1.508 (5)	H51a—C5a	0.995 (9)
C1b—O2b	1.200 (8)	H52a—C5a	1.002 (12)
C2b—C1b	1.508 (5)	H41a—C4a	0.998 (9)
C2b—C3b	1.533 (5)	H42a—C4a	0.994 (12)
C2b—H21b	1.002 (12)	H31a—C3a	1.005 (12)
C2b—H22b	0.999 (14)	H32a—C3a	0.993 (9)
O2b—C1b	1.200 (8)	H21a—C2a	0.999 (13)
C3b—C2b	1.533 (5)	H22a—C2a	0.992 (11)
C3b—C4b	1.538 (5)	H11—C1	1.003 (9)
C3b—H31b	0.998 (13)	H12—C1	1.000 (12)
C3b—H32b	1.001 (13)	H121b—C12b	1.005 (13)
C4b—C3b	1.538 (5)	H122b—C12b	0.995 (13)
C4b—C5b	1.525 (5)	H123b—C12b	0.995 (11)
C4b—H41b	1.008 (13)	H111b—C11b	0.993 (13)
C4b—H42b	0.997 (13)	H112b—C11b	1.000 (12)
C5b—C4b	1.525 (5)	H101b—C10b	1.005 (12)
C5b—C6b	1.524 (5)	H102b—C10b	0.993 (13)
C5b—H51b	1.001 (13)	H91b—C9b	0.993 (13)
C5b—H52b	0.998 (13)	H92b—C9b	0.999 (12)
C6b—C5b	1.524 (5)	H81b—C8b	0.999 (14)
C6b—C7b	1.509 (5)	H82b—C8b	0.999 (13)
C6b—H61b	0.997 (13)	H71b—C7b	0.994 (14)
C6b—H62b	1.005 (13)	H72b—C7b	0.995 (12)
C7b—C6b	1.509 (5)	H61b—C6b	0.997 (13)
C7b—C8b	1.505 (5)	H62b—C6b	1.005 (13)
C7b—H71b	0.994 (14)	H51b—C5b	1.001 (13)
C7b—H72b	0.995 (12)	H52b—C5b	0.998 (13)
C8b—C7b	1.505 (5)	H41b—C4b	1.008 (13)
C8b—C9b	1.514 (5)	H42b—C4b	0.997 (13)
C8b—H81b	0.999 (14)	H31b—C3b	0.998 (13)
C8b—H82b	0.999 (13)	H32b—C3b	1.001 (13)
C9b—C8b	1.514 (5)	H21b—C2b	1.002 (12)
C9b—C10b	1.514 (5)	H22b—C2b	0.999 (14)
C9b—H91b	0.993 (13)	H21—C2	1.000 (14)
C9b—H92b	0.999 (12)	H141c—C14c	1.002 (15)
C10b—C9b	1.514 (5)	H142c—C14c	1.002 (13)
C10b—C11b	1.521 (5)	H143c—C14c	1.003 (11)
C10b—H101b	1.005 (12)	H131c—C13c	1.003 (13)
C10b—H102b	0.993 (13)	H132c—C13c	1.001 (15)
C11b—C10b	1.521 (5)	H121c—C12c	1.001 (13)
C11b—C12b	1.519 (5)	H122c—C12c	0.996 (15)
C11b—H111b	0.993 (13)	H111c—C11c	1.003 (13)
C11b—H112b	1.000 (12)	H112c—C11c	0.995 (15)
C12b—C11b	1.519 (5)	H101c—C10c	1.000 (13)
C12b—H121b	1.005 (13)	H102c—C10c	1.001 (15)
C12b—H122b	0.995 (13)	H91c—C9c	1.000 (13)
C12b—H123b	0.995 (11)	H92c—C9c	0.996 (16)
C3—C2	1.513 (5)	H81c—C8c	0.997 (13)
C3—O1c	1.336 (6)	H82c—C8c	0.993 (16)
C3—H31	0.999 (11)	H71c—C7c	0.994 (13)
C3—H32	1.008 (9)	H72c—C7c	0.996 (16)
O1c—C3	1.336 (6)	H61c—C6c	0.999 (12)
O1c—C1c	1.477 (7)	H62c—C6c	0.991 (16)
C1c—O1c	1.477 (7)	H51c—C5c	0.997 (13)
C1c—C2c	1.473 (5)	H52c—C5c	0.995 (16)
C1c—O2c	1.205 (5)	H41c—C4c	0.997 (12)
C2c—C1c	1.473 (5)	H42c—C4c	0.998 (16)
C2c—C3c	1.509 (5)	H31c—C3c	1.001 (16)
C2c—H21c	1.002 (11)	H32c—C3c	1.000 (12)
C2c—H22c	1.001 (13)	H21c—C2c	1.002 (11)
O2c—C1c	1.205 (5)	H22c—C2c	1.001 (13)
C3c—C2c	1.509 (5)	H31—C3	0.999 (11)
C3c—C4c	1.489 (5)	H32—C3	1.008 (9)
C1a—O1a—C1	116.9 (4)	C8b—C7b—H72b	109.3 (7)
O1a—C1a—C2a	111.2 (3)	H71b—C7b—H72b	109.4 (8)
O1a—C1a—O2a	124.3 (4)	C7b—C8b—C9b	109.5 (3)
C2a—C1a—O2a	124.5 (4)	C7b—C8b—H81b	109.3 (7)
C1a—C2a—C3a	109.8 (3)	C7b—C8b—H82b	109.3 (7)
C1a—C2a—H21a	109.4 (7)	C9b—C8b—H81b	109.5 (6)
C1a—C2a—H22a	109.4 (7)	C9b—C8b—H82b	109.5 (7)
C3a—C2a—H21a	109.4 (7)	H81b—C8b—H82b	109.6 (8)
C3a—C2a—H22a	109.5 (6)	C8b—C9b—C10b	110.2 (3)
H21a—C2a—H22a	109.4 (9)	C8b—C9b—H91b	109.3 (6)
C2a—C3a—C4a	110.5 (3)	C8b—C9b—H92b	109.3 (7)
C2a—C3a—H31a	109.3 (7)	C10b—C9b—H91b	109.3 (6)
C2a—C3a—H32a	109.3 (6)	C10b—C9b—H92b	109.4 (7)
C4a—C3a—H31a	109.2 (7)	H91b—C9b—H92b	109.5 (8)
C4a—C3a—H32a	109.2 (7)	C9b—C10b—C11b	109.9 (3)
H31a—C3a—H32a	109.3 (9)	C9b—C10b—H101b	109.4 (7)
C3a—C4a—C5a	109.7 (3)	C9b—C10b—H102b	109.2 (6)
C3a—C4a—H41a	109.4 (7)	C11b—C10b—H101b	109.4 (7)
C3a—C4a—H42a	109.5 (7)	C11b—C10b—H102b	109.4 (6)
C5a—C4a—H41a	109.4 (6)	H101b—C10b—H102b	109.6 (8)
C5a—C4a—H42a	109.4 (7)	C10b—C11b—C12b	110.1 (3)
H41a—C4a—H42a	109.5 (9)	C10b—C11b—H111b	109.4 (6)
C4a—C5a—C6a	110.4 (3)	C10b—C11b—H112b	109.3 (7)
C4a—C5a—H51a	109.3 (6)	C12b—C11b—H111b	109.2 (6)
C4a—C5a—H52a	109.3 (7)	C12b—C11b—H112b	109.4 (7)
C6a—C5a—H51a	109.3 (7)	H111b—C11b—H112b	109.5 (8)
C6a—C5a—H52a	109.3 (7)	C11b—C12b—H121b	109.5 (7)
H51a—C5a—H52a	109.3 (9)	C11b—C12b—H122b	109.4 (7)
C5a—C6a—C7a	109.5 (3)	C11b—C12b—H123b	109.5 (6)
C5a—C6a—H61a	109.6 (7)	H121b—C12b—H122b	109.6 (8)
C5a—C6a—H62a	109.5 (7)	H121b—C12b—H123b	109.4 (9)
C7a—C6a—H61a	109.5 (6)	H122b—C12b—H123b	109.4 (8)
C7a—C6a—H62a	109.3 (7)	C2—C3—O1c	114.6 (4)
H61a—C6a—H62a	109.4 (9)	C2—C3—H31	108.4 (6)
C6a—C7a—C8a	110.4 (3)	C2—C3—H32	108.5 (7)
C6a—C7a—H71a	109.2 (6)	O1c—C3—H31	108.4 (7)
C6a—C7a—H72a	109.3 (7)	O1c—C3—H32	108.2 (6)
C8a—C7a—H71a	109.4 (7)	H31—C3—H32	108.5 (8)
C8a—C7a—H72a	109.3 (7)	C3—O1c—C1c	114.0 (3)
H71a—C7a—H72a	109.2 (9)	O1c—C1c—C2c	103.4 (3)
C7a—C8a—C9a	109.5 (3)	O1c—C1c—O2c	125.1 (5)
C7a—C8a—H81a	109.5 (7)	C2c—C1c—O2c	124.7 (4)
C7a—C8a—H82a	109.4 (7)	C1c—C2c—C3c	109.7 (3)
C9a—C8a—H81a	109.6 (6)	C1c—C2c—H21c	109.3 (6)
C9a—C8a—H82a	109.5 (7)	C1c—C2c—H22c	109.5 (6)
H81a—C8a—H82a	109.4 (9)	C3c—C2c—H21c	109.3 (6)
C8a—C9a—C10a	110.5 (3)	C3c—C2c—H22c	109.5 (6)
C8a—C9a—H91a	109.3 (6)	H21c—C2c—H22c	109.4 (9)
C8a—C9a—H92a	109.3 (7)	C2c—C3c—C4c	109.0 (3)
C10a—C9a—H91a	109.3 (7)	C2c—C3c—H31c	109.7 (6)
C10a—C9a—H92a	109.3 (7)	C2c—C3c—H32c	109.4 (6)
H91a—C9a—H92a	109.2 (9)	C4c—C3c—H31c	109.7 (7)
C9a—C10a—C11a	109.7 (3)	C4c—C3c—H32c	109.5 (7)
C9a—C10a—H101a	109.5 (7)	H31c—C3c—H32c	109.6 (9)
C9a—C10a—H102a	109.4 (7)	C3c—C4c—C5c	110.8 (3)
C11a—C10a—H101a	109.5 (6)	C3c—C4c—H41c	109.2 (7)
C11a—C10a—H102a	109.4 (7)	C3c—C4c—H42c	109.2 (7)
H101a—C10a—H102a	109.4 (9)	C5c—C4c—H41c	109.2 (6)
C10a—C11a—C12a	110.0 (3)	C5c—C4c—H42c	109.2 (6)
C10a—C11a—H111a	109.4 (6)	H41c—C4c—H42c	109.2 (9)
C10a—C11a—H112a	109.5 (7)	C4c—C5c—C6c	108.2 (3)
C12a—C11a—H111a	109.3 (7)	C4c—C5c—H51c	109.7 (6)
C12a—C11a—H112a	109.3 (7)	C4c—C5c—H52c	109.7 (6)
H111a—C11a—H112a	109.3 (9)	C6c—C5c—H51c	109.6 (7)
C11a—C12a—H121a	109.4 (7)	C6c—C5c—H52c	109.6 (7)
C11a—C12a—H122a	109.5 (7)	H51c—C5c—H52c	109.9 (9)
C11a—C12a—H123a	109.4 (6)	C5c—C6c—C7c	111.5 (3)
H121a—C12a—H122a	109.4 (9)	C5c—C6c—H61c	109.0 (7)
H121a—C12a—H123a	109.5 (9)	C5c—C6c—H62c	109.0 (7)
H122a—C12a—H123a	109.6 (8)	C7c—C6c—H61c	109.1 (6)
O1a—C1—C2	109.9 (3)	C7c—C6c—H62c	109.0 (6)
O1a—C1—H11	109.4 (7)	H61c—C6c—H62c	109.3 (8)
O1a—C1—H12	109.4 (7)	C6c—C7c—C8c	107.9 (3)
C2—C1—H11	109.4 (6)	C6c—C7c—H71c	109.7 (6)
C2—C1—H12	109.4 (6)	C6c—C7c—H72c	109.9 (6)
H11—C1—H12	109.4 (9)	C8c—C7c—H71c	109.7 (7)
C1—C2—O1b	109.8 (3)	C8c—C7c—H72c	109.8 (7)
C1—C2—C3	110.2 (3)	H71c—C7c—H72c	109.9 (8)
C1—C2—H21	108.8 (6)	C7c—C8c—C9c	111.5 (3)
O1b—C2—C3	110.0 (3)	C7c—C8c—H81c	109.0 (7)
O1b—C2—H21	109.0 (6)	C7c—C8c—H82c	108.9 (7)
C3—C2—H21	109.1 (6)	C9c—C8c—H81c	109.0 (6)
C2—O1b—C1b	117.3 (3)	C9c—C8c—H82c	109.0 (6)
O1b—C1b—C2b	111.3 (3)	H81c—C8c—H82c	109.3 (9)
O1b—C1b—O2b	124.6 (5)	C8c—C9c—C10c	108.6 (3)
C2b—C1b—O2b	122.8 (5)	C8c—C9c—H91c	109.5 (6)
C1b—C2b—C3b	110.0 (3)	C8c—C9c—H92c	109.6 (6)
C1b—C2b—H21b	109.2 (7)	C10c—C9c—H91c	109.7 (7)
C1b—C2b—H22b	109.3 (7)	C10c—C9c—H92c	109.7 (7)
C3b—C2b—H21b	109.4 (7)	H91c—C9c—H92c	109.8 (8)
C3b—C2b—H22b	109.4 (6)	C9c—C10c—C11c	110.8 (3)
H21b—C2b—H22b	109.4 (8)	C9c—C10c—H101c	109.0 (7)
C2b—C3b—C4b	110.5 (3)	C9c—C10c—H102c	109.2 (7)
C2b—C3b—H31b	109.3 (7)	C11c—C10c—H101c	109.2 (6)
C2b—C3b—H32b	109.2 (6)	C11c—C10c—H102c	109.3 (6)
C4b—C3b—H31b	109.4 (7)	H101c—C10c—H102c	109.3 (8)
C4b—C3b—H32b	109.2 (7)	C10c—C11c—C12c	109.6 (3)
H31b—C3b—H32b	109.2 (8)	C10c—C11c—H111c	109.4 (6)
C3b—C4b—C5b	109.7 (3)	C10c—C11c—H112c	109.5 (6)
C3b—C4b—H41b	109.5 (7)	C12c—C11c—H111c	109.4 (6)
C3b—C4b—H42b	109.4 (7)	C12c—C11c—H112c	109.4 (7)
C5b—C4b—H41b	109.3 (7)	H111c—C11c—H112c	109.6 (8)
C5b—C4b—H42b	109.4 (6)	C11c—C12c—C13c	110.2 (3)
H41b—C4b—H42b	109.6 (8)	C11c—C12c—H121c	109.2 (6)
C4b—C5b—C6b	110.9 (3)	C11c—C12c—H122c	109.2 (7)
C4b—C5b—H51b	109.1 (6)	C13c—C12c—H121c	109.3 (6)
C4b—C5b—H52b	109.3 (7)	C13c—C12c—H122c	109.3 (6)
C6b—C5b—H51b	109.0 (6)	H121c—C12c—H122c	109.5 (8)
C6b—C5b—H52b	109.2 (7)	C12c—C13c—C14c	109.9 (3)
H51b—C5b—H52b	109.3 (8)	C12c—C13c—H131c	109.3 (6)
C5b—C6b—C7b	109.2 (3)	C12c—C13c—H132c	109.5 (6)
C5b—C6b—H61b	109.6 (7)	C14c—C13c—H131c	109.2 (7)
C5b—C6b—H62b	109.5 (7)	C14c—C13c—H132c	109.5 (7)
C7b—C6b—H61b	109.5 (6)	H131c—C13c—H132c	109.4 (8)
C7b—C6b—H62b	109.4 (7)	C13c—C14c—H141c	109.5 (7)
H61b—C6b—H62b	109.6 (8)	C13c—C14c—H142c	109.4 (7)
C6b—C7b—C8b	110.5 (3)	C13c—C14c—H143c	109.5 (6)
C6b—C7b—H71b	109.2 (6)	H141c—C14c—H142c	109.5 (8)
C6b—C7b—H72b	109.3 (7)	H141c—C14c—H143c	109.5 (8)
C8b—C7b—H71b	109.2 (7)	H142c—C14c—H143c	109.4 (9)