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The crystal structures of the \beta ^{\prime}_1-2, the β′-3 and the β2-3 polymorphs of 1,3-dilauroyl-2-oleoylglycerol have been solved from powder diffraction data. The packing of the β2-3 polymorph is similar to that of other cis mono-unsaturated triacylglycerols. Both the β′ polymorphs are crystallized in a novel type of packing in which one of the saturated lauroyl chains is packed side-by-side with part of the unsaturated oleoyl chain.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768108031601/dr5021sup1.cif
Contains datablocks I, II, III

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108031601/dr5021Isup2.rtv
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108031601/dr5021Isup3.hkl
Contains datablock I

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108031601/dr5021IIsup4.rtv
Contains datablock II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108031601/dr5021IIsup5.hkl
Contains datablock II

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108031601/dr5021IIIsup6.rtv
Contains datablock III

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108031601/dr5021IIIsup7.hkl
Contains datablock III

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108768108031601/dr5021sup8.pdf
Extra powder diffraction patterns

CCDC references: 718189; 718190; 718191

Computing details top

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

(I) 1,3-dilauroyl-2-oleoylglycerol top
Crystal data top
C45H84O6V = 2328.9 (3) Å3
Mr = 721.2Z = 2
Triclinic, P1Dx = 1.028 Mg m3
Hall symbol: -P 1Melting point: 287.5 K
a = 12.0497 (7) ÅSynchrotron radiation, λ = 0.4093 Å
b = 36.592 (3) ÅT = 243 K
c = 5.4266 (2) ÅParticle morphology: solid fat
α = 95.006 (4)°white
β = 101.463 (3)°cylinder, 20 × 1.5 mm
γ = 84.613 (6)°Specimen preparation: Prepared at 283 K
Data collection top
Radiation source: synchrotron, BM16 ESRFData collection mode: transmission
Specimen mounting: glass capillaryScan method: step
Refinement top
Least-squares matrix: full467 parameters
Rp = 0.104422 restraints
Rwp = 0.142H-atom parameters constrained
Rexp = 0.065(Δ/σ)max = 0.27
R(F2) = 0.13953Background function: GSAS Background function number 1 with 17 terms. Shifted Chebyshev function of 1st kind 1: 46.4748 2: -12.4610 3: 2.16629 4: -4.74125 5: 5.91133 6: -3.129610E-02 7: -7.52870 8: 7.01043 9: -3.95766 10: 0.718359 11: -1.63807 12: 4.67718 13: -1.43353 14: 0.364761 15: -1.49130 16: 1.03511 17: -0.403702
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) = 49.283 #2(GV) = -0.290 #3(GW) = 0.000 #4(GP) = 0.000 #5(LX) = 0.055 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0047 #11(H/L) = 0.0047 #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 1.0Preferred orientation correction: March-Dollase AXIS 1 Ratio= 1.04174 h= 0.000 k= 1.000 l= 0.000 Prefered orientation correction range: Min= -1.72550, Max= 4.72503
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O1a0.79386 (4)0.519627 (18)0.37130 (13)0.0253*
C1a0.86529 (5)0.49645 (2)0.26128 (17)0.0253*
C2a0.80383 (6)0.46587 (2)0.10550 (16)0.0253*
O2a0.96580 (5)0.49903 (3)0.2907 (3)0.0253*
C3a0.88937 (4)0.436138 (17)0.02179 (12)0.0253*
C4a0.82727 (4)0.403966 (17)0.12116 (12)0.0253*
C5a0.91016 (4)0.376702 (17)0.23385 (12)0.0253*
C6a0.84899 (4)0.343872 (17)0.36740 (12)0.0253*
C7a0.92973 (4)0.317808 (17)0.49425 (12)0.0253*
C8a0.86918 (4)0.284451 (17)0.62224 (12)0.0253*
C9a0.94900 (4)0.258803 (17)0.75431 (12)0.0253*
C10a0.88945 (4)0.224929 (17)0.87605 (12)0.0253*
C11a0.97272 (4)0.197589 (17)0.98820 (12)0.0253*
C12a0.91056 (5)0.165445 (17)1.13227 (11)0.0253*
C10.77934 (4)0.558122 (15)0.30080 (9)0.0253*
C20.70420 (4)0.580785 (13)0.45564 (10)0.0253*
O1b0.77231 (8)0.60535 (3)0.64411 (9)0.0253*
C1b0.75785 (7)0.641200 (11)0.60883 (8)0.0253*
C2b0.80612 (6)0.663412 (15)0.84364 (8)0.0253*
O2b0.70840 (13)0.654007 (19)0.4177 (7)0.0253*
C3b0.75666 (5)0.703085 (16)0.82987 (8)0.0253*
C4b0.80133 (5)0.725298 (16)1.07421 (8)0.0253*
C5b0.74869 (5)0.764882 (16)1.06361 (8)0.0253*
C6b0.79264 (5)0.787002 (16)1.30843 (8)0.0253*
C7b0.74232 (5)0.826619 (16)1.29560 (8)0.0253*
C8b0.79300 (5)0.849373 (16)1.53214 (9)0.0253*
C9b0.73240 (7)0.88702 (2)1.53610 (19)0.0253*
C10b0.78219 (6)0.91597 (2)1.65564 (17)0.0253*
C11b0.90814 (5)0.915237 (16)1.74712 (9)0.0253*
C12b0.95465 (5)0.947269 (15)1.65164 (8)0.0253*
C13b1.08104 (5)0.948207 (15)1.76039 (8)0.0253*
C14b1.12731 (5)0.980564 (15)1.66697 (8)0.0253*
C15b1.25257 (5)0.982232 (15)1.78195 (8)0.0253*
C16b1.29871 (5)1.014805 (15)1.68956 (8)0.0253*
C17b1.42564 (5)1.015256 (15)1.79313 (9)0.0253*
C18b1.47196 (5)1.047562 (17)1.69855 (10)0.0253*
C30.64758 (5)0.556035 (16)0.59216 (8)0.0253*
O1c0.52261 (12)0.563111 (17)0.52525 (8)0.0253*
C1c0.46312 (4)0.559280 (13)0.70535 (9)0.0253*
C2c0.38835 (4)0.593623 (17)0.74752 (10)0.0253*
O2c0.46461 (8)0.53142 (4)0.8084 (4)0.0253*
C3c0.46082 (4)0.625878 (17)0.83751 (12)0.0253*
C4c0.39612 (4)0.655462 (17)0.98205 (12)0.0253*
C5c0.47076 (4)0.686921 (17)1.08255 (12)0.0253*
C6c0.40462 (4)0.717198 (17)1.21745 (12)0.0253*
C7c0.47862 (4)0.749080 (17)1.31287 (12)0.0253*
C8c0.41294 (4)0.779206 (17)1.44911 (12)0.0253*
C9c0.48675 (4)0.811098 (17)1.54351 (12)0.0253*
C10c0.42052 (4)0.841473 (17)1.67755 (12)0.0253*
C11c0.49361 (4)0.873581 (17)1.76817 (12)0.0253*
C12c0.42835 (5)0.903570 (17)1.90620 (11)0.0253*
H121a0.87627 (14)0.15252 (4)1.0142 (3)0.0506*
H122a0.84924 (10)0.17488 (4)1.2695 (4)0.0506*
H123a0.96548 (11)0.14786 (4)1.2074 (2)0.0506*
H111a1.03341 (10)0.18813 (3)0.8494 (4)0.0506*
H112a1.00812 (14)0.21021 (4)1.1058 (3)0.0506*
H101a0.82479 (10)0.23249 (3)1.0125 (3)0.0506*
H102a0.85982 (13)0.21304 (4)0.7459 (4)0.0506*
H91a1.01773 (11)0.25101 (3)0.6287 (3)0.0506*
H92a0.97246 (12)0.27199 (4)0.8873 (4)0.0506*
H81a0.80139 (11)0.29281 (3)0.7488 (3)0.0506*
H82a0.84401 (13)0.27106 (4)0.4928 (4)0.0506*
H71a0.95652 (13)0.33089 (4)0.6233 (4)0.0506*
H72a0.99644 (11)0.30950 (3)0.3649 (3)0.0506*
H61a0.78326 (10)0.35268 (3)0.4974 (3)0.0506*
H62a0.82068 (13)0.33062 (4)0.2418 (4)0.0506*
H51a0.97282 (10)0.36807 (3)0.0964 (4)0.0506*
H52a0.94283 (14)0.38905 (4)0.3577 (3)0.0506*
H41a0.76617 (10)0.41339 (4)0.2597 (4)0.0506*
H42a0.79234 (14)0.39137 (4)0.0030 (3)0.0506*
H31a0.93287 (16)0.44675 (4)0.0908 (3)0.0506*
H32a0.94339 (10)0.42724 (3)0.1736 (4)0.0506*
H21a0.75674 (17)0.45483 (4)0.2086 (3)0.0506*
H22a0.75296 (10)0.47598 (4)0.0470 (5)0.0506*
H110.8553 (3)0.56845 (4)0.3316 (2)0.0506*
H120.74400 (9)0.55885 (3)0.1184 (4)0.0506*
H181b1.46182 (10)1.04457 (3)1.5107 (4)0.0506*
H182b1.42998 (10)1.07097 (6)1.7490 (2)0.0506*
H183b1.55453 (18)1.04835 (3)1.7737 (2)0.0506*
H171b1.46539 (10)0.99177 (6)1.7359 (2)0.0506*
H172b1.43925 (9)1.01765 (3)1.9814 (4)0.0506*
H161b1.25886 (10)1.03818 (6)1.7483 (2)0.0506*
H162b1.28502 (9)1.01268 (3)1.5011 (4)0.0506*
H151b1.29541 (10)0.95893 (6)1.7314 (2)0.0506*
H152b1.26234 (9)0.98508 (3)1.9698 (4)0.0506*
H141b1.08461 (10)1.00390 (6)1.7166 (2)0.0506*
H142b1.11761 (9)0.97756 (3)1.4792 (4)0.0506*
H131b1.09298 (9)0.95080 (3)1.9486 (4)0.0506*
H132b1.12213 (10)0.92476 (6)1.7060 (2)0.0506*
H121b0.91377 (10)0.97079 (6)1.7043 (2)0.0506*
H122b0.94281 (9)0.94440 (3)1.4636 (4)0.0506*
H111b0.92516 (9)0.91710 (3)1.9356 (4)0.0506*
H112b0.94485 (10)0.89164 (6)1.6836 (2)0.0506*
H101b0.73644 (10)0.94019 (6)1.6581 (8)0.0506*
H91b0.6485 (3)0.88947 (3)1.4739 (7)0.0506*
H81b0.78505 (11)0.83698 (4)1.6841 (6)0.0506*
H82b0.8753 (4)0.85152 (3)1.5343 (2)0.0506*
H71b0.6582 (3)0.82731 (3)1.2814 (2)0.0506*
H72b0.75958 (11)0.83711 (4)1.1445 (5)0.0506*
H61b0.8771 (2)0.78648 (3)1.3356 (2)0.0506*
H62b0.77044 (12)0.77592 (4)1.4518 (4)0.0506*
H51b0.6642 (3)0.76493 (3)1.0383 (2)0.0506*
H52b0.76932 (12)0.77629 (4)0.9198 (4)0.0506*
H41b0.78112 (12)0.71393 (4)1.2190 (4)0.0506*
H42b0.8860 (3)0.72524 (3)1.0983 (2)0.0506*
H31b0.77902 (12)0.71398 (4)0.6857 (4)0.0506*
H32b0.6721 (2)0.70381 (3)0.8031 (2)0.0506*
H21b0.8906 (3)0.66257 (3)0.8619 (2)0.0506*
H22b0.78701 (12)0.65291 (4)0.9927 (5)0.0506*
H210.64497 (10)0.59583 (4)0.3429 (3)0.0506*
H121c0.42181 (10)0.92692 (6)1.8201 (4)0.0506*
H122c0.46959 (10)0.90752 (3)2.0840 (3)0.0506*
H123c0.3507 (6)0.89595 (3)1.9052 (2)0.0506*
H111c0.51452 (12)0.88375 (4)1.6200 (4)0.0506*
H112c0.56424 (11)0.86479 (3)1.8849 (3)0.0506*
H101c0.39837 (12)0.83160 (4)1.8255 (4)0.0506*
H102c0.35050 (11)0.85018 (3)1.5582 (3)0.0506*
H91c0.50998 (12)0.82108 (4)1.3971 (4)0.0506*
H92c0.55606 (11)0.80213 (3)1.6636 (3)0.0506*
H81c0.39043 (12)0.76905 (4)1.5956 (4)0.0506*
H82c0.34325 (11)0.78823 (3)1.3305 (3)0.0506*
H71c0.50136 (12)0.75925 (4)1.1670 (4)0.0506*
H72c0.54821 (11)0.73999 (3)1.4317 (3)0.0506*
H61c0.33528 (11)0.72625 (4)1.0977 (3)0.0506*
H62c0.38142 (12)0.70712 (4)1.3634 (4)0.0506*
H51c0.49547 (12)0.69714 (4)0.9391 (4)0.0506*
H52c0.53914 (11)0.67749 (3)1.2034 (3)0.0506*
H41c0.32614 (11)0.66510 (4)0.8667 (3)0.0506*
H42c0.37405 (12)0.64453 (4)1.1264 (4)0.0506*
H31c0.53263 (11)0.61708 (3)0.9506 (3)0.0506*
H32c0.47971 (12)0.63651 (4)0.6885 (5)0.0506*
H21c0.33542 (10)0.59914 (3)0.5858 (4)0.0506*
H22c0.34321 (14)0.58977 (3)0.8777 (3)0.0506*
H310.67291 (9)0.56092 (3)0.7779 (3)0.0506*
H320.66941 (9)0.52973 (10)0.5430 (2)0.0506*
Geometric parameters (Å, º) top
O1a—C1a1.3399 (8)O1c—C31.4807 (15)
O1a—C11.4772 (9)O1c—C1c1.3453 (12)
C1a—O1a1.3399 (8)C1c—O1c1.3453 (12)
C1a—C2a1.5023 (11)C1c—C2c1.5042 (7)
C1a—O2a1.2013 (10)C1c—O2c1.2018 (18)
C2a—C1a1.5023 (11)C2c—C1c1.5042 (7)
C2a—C3a1.5303 (9)C2c—C3c1.5224 (8)
C2a—H21a1.004 (2)C2c—H21c1.0009 (19)
C2a—H22a1.003 (2)C2c—H22c0.9997 (19)
O2a—C1a1.2013 (10)O2c—C1c1.2018 (18)
C3a—C2a1.5303 (9)C3c—C2c1.5224 (8)
C3a—C4a1.5241 (8)C3c—C4c1.5269 (8)
C3a—H31a1.003 (2)C3c—H31c0.9999 (14)
C3a—H32a1.0013 (19)C3c—H32c1.001 (2)
C4a—C3a1.5241 (8)C4c—C3c1.5269 (8)
C4a—C5a1.5218 (8)C4c—C5c1.5236 (8)
C4a—H41a1.0020 (16)C4c—H41c1.0000 (14)
C4a—H42a0.998 (2)C4c—H42c1.001 (2)
C5a—C4a1.5218 (8)C5c—C4c1.5236 (8)
C5a—C6a1.5211 (8)C5c—C6c1.5242 (8)
C5a—H51a0.9995 (15)C5c—H51c0.999 (2)
C5a—H52a1.001 (2)C5c—H52c0.9996 (14)
C6a—C5a1.5211 (8)C6c—C5c1.5242 (8)
C6a—C7a1.5190 (8)C6c—C7c1.5267 (8)
C6a—H61a0.9992 (14)C6c—H61c1.0001 (14)
C6a—H62a0.999 (2)C6c—H62c1.000 (2)
C7a—C6a1.5190 (8)C7c—C6c1.5267 (8)
C7a—C8a1.5240 (8)C7c—C8c1.5214 (8)
C7a—H71a1.000 (2)C7c—H71c0.998 (2)
C7a—H72a0.9991 (14)C7c—H72c0.9999 (14)
C8a—C7a1.5240 (8)C8c—C7c1.5214 (8)
C8a—C9a1.5188 (8)C8c—C9c1.5247 (8)
C8a—H81a0.9994 (14)C8c—H81c1.000 (2)
C8a—H82a0.999 (2)C8c—H82c0.9993 (14)
C9a—C8a1.5188 (8)C9c—C8c1.5247 (8)
C9a—C10a1.5243 (8)C9c—C10c1.5246 (8)
C9a—H91a0.9984 (14)C9c—H91c1.001 (2)
C9a—H92a1.000 (2)C9c—H92c0.9997 (14)
C10a—C9a1.5243 (8)C10c—C9c1.5246 (8)
C10a—C11a1.5251 (8)C10c—C11c1.5229 (8)
C10a—H101a0.9989 (15)C10c—H101c1.000 (2)
C10a—H102a0.999 (2)C10c—H102c1.0006 (14)
C11a—C10a1.5251 (8)C11c—C10c1.5229 (8)
C11a—C12a1.5258 (8)C11c—C12c1.5206 (8)
C11a—H111a1.0006 (16)C11c—H111c1.000 (2)
C11a—H112a1.000 (2)C11c—H112c0.9995 (14)
C12a—C11a1.5258 (8)C12c—C11c1.5206 (8)
C12a—H121a1.000 (2)C12c—H121c0.999 (2)
C12a—H122a0.9991 (16)C12c—H122c0.9987 (16)
C12a—H123a0.9997 (15)C12c—H123c1.000 (7)
C1—O1a1.4772 (9)H121a—C12a1.000 (2)
C1—C21.5011 (7)H122a—C12a0.9991 (16)
C1—H111.001 (4)H123a—C12a0.9997 (15)
C1—H120.999 (2)H111a—C11a1.0006 (16)
C2—C11.5011 (7)H112a—C11a1.000 (2)
C2—O1b1.4738 (10)H101a—C10a0.9989 (15)
C2—C31.5062 (8)H102a—C10a0.999 (2)
C2—H210.9991 (15)H91a—C9a0.9984 (14)
O1b—C21.4738 (10)H92a—C9a1.000 (2)
O1b—C1b1.3325 (12)H81a—C8a0.9994 (14)
C1b—O1b1.3325 (12)H82a—C8a0.999 (2)
C1b—C2b1.4953 (6)H71a—C7a1.000 (2)
C1b—O2b1.199 (3)H72a—C7a0.9991 (14)
C2b—C1b1.4953 (6)H61a—C6a0.9992 (14)
C2b—C3b1.5189 (8)H62a—C6a0.999 (2)
C2b—H21b1.001 (3)H51a—C5a0.9995 (15)
C2b—H22b1.000 (2)H52a—C5a1.001 (2)
O2b—C1b1.199 (3)H41a—C4a1.0020 (16)
C3b—C2b1.5189 (8)H42a—C4a0.998 (2)
C3b—C4b1.5228 (7)H31a—C3a1.003 (2)
C3b—H31b1.001 (2)H32a—C3a1.0013 (19)
C3b—H32b0.998 (3)H21a—C2a1.004 (2)
C4b—C3b1.5228 (7)H22a—C2a1.003 (2)
C4b—C5b1.5268 (8)H11—C11.001 (4)
C4b—H41b1.001 (2)H12—C10.999 (2)
C4b—H42b1.002 (3)H181b—C18b1.000 (2)
C5b—C4b1.5268 (8)H182b—C18b0.999 (2)
C5b—C6b1.5211 (7)H183b—C18b1.000 (2)
C5b—H51b1.000 (3)H171b—C17b1.0000 (19)
C5b—H52b0.999 (2)H172b—C17b1.000 (2)
C6b—C5b1.5211 (7)H161b—C16b1.0000 (19)
C6b—C7b1.5198 (8)H162b—C16b1.001 (2)
C6b—H61b0.998 (3)H151b—C15b1.0007 (19)
C6b—H62b1.000 (2)H152b—C15b1.000 (2)
C7b—C6b1.5198 (8)H141b—C14b0.9993 (19)
C7b—C8b1.5203 (7)H142b—C14b1.000 (2)
C7b—H71b0.999 (3)H131b—C13b1.000 (2)
C7b—H72b1.001 (3)H132b—C13b1.0013 (19)
C8b—C7b1.5203 (7)H121b—C12b0.999 (2)
C8b—C9b1.4980 (9)H122b—C12b0.999 (2)
C8b—H81b1.000 (3)H111b—C11b1.000 (2)
C8b—H82b1.000 (4)H112b—C11b0.999 (2)
C9b—C8b1.4980 (9)H101b—C10b0.999 (2)
C9b—C10b1.3219 (11)H91b—C9b0.999 (3)
C9b—H91b0.999 (3)H81b—C8b1.000 (3)
C10b—C9b1.3219 (11)H82b—C8b1.000 (4)
C10b—C11b1.4985 (9)H71b—C7b0.999 (3)
C10b—H101b0.999 (2)H72b—C7b1.001 (3)
C11b—C10b1.4985 (9)H61b—C6b0.998 (3)
C11b—C12b1.5170 (9)H62b—C6b1.000 (2)
C11b—H111b1.000 (2)H51b—C5b1.000 (3)
C11b—H112b0.999 (2)H52b—C5b0.999 (2)
C12b—C11b1.5170 (9)H41b—C4b1.001 (2)
C12b—C13b1.5224 (8)H42b—C4b1.002 (3)
C12b—H121b0.999 (2)H31b—C3b1.001 (2)
C12b—H122b0.999 (2)H32b—C3b0.998 (3)
C13b—C12b1.5224 (8)H21b—C2b1.001 (3)
C13b—C14b1.5201 (8)H22b—C2b1.000 (2)
C13b—H131b1.000 (2)H21—C20.9991 (15)
C13b—H132b1.0013 (19)H121c—C12c0.999 (2)
C14b—C13b1.5201 (8)H122c—C12c0.9987 (16)
C14b—C15b1.5191 (8)H123c—C12c1.000 (7)
C14b—H141b0.9993 (19)H111c—C11c1.000 (2)
C14b—H142b1.000 (2)H112c—C11c0.9995 (14)
C15b—C14b1.5191 (8)H101c—C10c1.000 (2)
C15b—C16b1.5233 (8)H102c—C10c1.0006 (14)
C15b—H151b1.0007 (19)H91c—C9c1.001 (2)
C15b—H152b1.000 (2)H92c—C9c0.9997 (14)
C16b—C15b1.5233 (8)H81c—C8c1.000 (2)
C16b—C17b1.5221 (8)H82c—C8c0.9993 (14)
C16b—H161b1.0000 (19)H71c—C7c0.998 (2)
C16b—H162b1.001 (2)H72c—C7c0.9999 (14)
C17b—C16b1.5221 (8)H61c—C6c1.0001 (14)
C17b—C18b1.5219 (9)H62c—C6c1.000 (2)
C17b—H171b1.0000 (19)H51c—C5c0.999 (2)
C17b—H172b1.000 (2)H52c—C5c0.9996 (14)
C18b—C17b1.5219 (9)H41c—C4c1.0000 (14)
C18b—H181b1.000 (2)H42c—C4c1.001 (2)
C18b—H182b0.999 (2)H31c—C3c0.9999 (14)
C18b—H183b1.000 (2)H32c—C3c1.001 (2)
C3—C21.5062 (8)H21c—C2c1.0009 (19)
C3—O1c1.4807 (15)H22c—C2c0.9997 (19)
C3—H310.9985 (17)H31—C30.9985 (17)
C3—H321.001 (3)H32—C31.001 (3)
C1a—O1a—C1117.03 (4)C8b—C9b—H91b118.47 (9)
O1a—C1a—C2a110.98 (6)C10b—C9b—H91b118.49 (11)
O1a—C1a—O2a124.48 (9)C9b—C10b—C11b122.15 (7)
C2a—C1a—O2a124.48 (9)C9b—C10b—H101b118.48 (14)
C1a—C2a—C3a110.02 (4)C11b—C10b—H101b118.48 (12)
C1a—C2a—H21a109.32 (9)C10b—C11b—C12b109.97 (5)
C1a—C2a—H22a109.39 (9)C10b—C11b—H111b109.38 (9)
C3a—C2a—H21a109.37 (11)C10b—C11b—H112b109.37 (9)
C3a—C2a—H22a109.38 (13)C12b—C11b—H111b109.37 (9)
H21a—C2a—H22a109.35 (15)C12b—C11b—H112b109.36 (11)
C2a—C3a—C4a109.94 (4)H111b—C11b—H112b109.37 (11)
C2a—C3a—H31a109.38 (10)C11b—C12b—C13b110.00 (4)
C2a—C3a—H32a109.38 (12)C11b—C12b—H121b109.36 (11)
C4a—C3a—H31a109.38 (10)C11b—C12b—H122b109.37 (9)
C4a—C3a—H32a109.38 (9)C13b—C12b—H121b109.36 (9)
H31a—C3a—H32a109.37 (14)C13b—C12b—H122b109.37 (8)
C3a—C4a—C5a110.01 (4)H121b—C12b—H122b109.37 (10)
C3a—C4a—H41a109.37 (9)C12b—C13b—C14b109.97 (4)
C3a—C4a—H42a109.36 (10)C12b—C13b—H131b109.38 (8)
C5a—C4a—H41a109.36 (11)C12b—C13b—H132b109.37 (9)
C5a—C4a—H42a109.36 (10)C14b—C13b—H131b109.37 (9)
H41a—C4a—H42a109.36 (13)C14b—C13b—H132b109.36 (11)
C4a—C5a—C6a109.93 (4)H131b—C13b—H132b109.37 (10)
C4a—C5a—H51a109.37 (11)C13b—C14b—C15b110.00 (4)
C4a—C5a—H52a109.39 (10)C13b—C14b—H141b109.36 (11)
C6a—C5a—H51a109.39 (9)C13b—C14b—H142b109.37 (9)
C6a—C5a—H52a109.38 (10)C15b—C14b—H141b109.37 (9)
H51a—C5a—H52a109.37 (13)C15b—C14b—H142b109.37 (8)
C5a—C6a—C7a110.01 (4)H141b—C14b—H142b109.36 (10)
C5a—C6a—H61a109.37 (9)C14b—C15b—C16b109.97 (4)
C5a—C6a—H62a109.36 (10)C14b—C15b—H151b109.37 (9)
C7a—C6a—H61a109.36 (10)C14b—C15b—H152b109.38 (8)
C7a—C6a—H62a109.37 (10)C16b—C15b—H151b109.36 (11)
H61a—C6a—H62a109.36 (13)C16b—C15b—H152b109.38 (9)
C6a—C7a—C8a109.94 (4)H151b—C15b—H152b109.37 (10)
C6a—C7a—H71a109.38 (10)C15b—C16b—C17b109.99 (4)
C6a—C7a—H72a109.37 (10)C15b—C16b—H161b109.36 (11)
C8a—C7a—H71a109.38 (10)C15b—C16b—H162b109.37 (8)
C8a—C7a—H72a109.38 (9)C17b—C16b—H161b109.37 (9)
H71a—C7a—H72a109.37 (13)C17b—C16b—H162b109.38 (8)
C7a—C8a—C9a109.99 (4)H161b—C16b—H162b109.36 (10)
C7a—C8a—H81a109.37 (9)C16b—C17b—C18b109.99 (4)
C7a—C8a—H82a109.37 (11)C16b—C17b—H171b109.36 (9)
C9a—C8a—H81a109.36 (10)C16b—C17b—H172b109.38 (8)
C9a—C8a—H82a109.37 (10)C18b—C17b—H171b109.36 (11)
H81a—C8a—H82a109.36 (13)C18b—C17b—H172b109.37 (9)
C8a—C9a—C10a109.96 (4)H171b—C17b—H172b109.36 (10)
C8a—C9a—H91a109.36 (10)C17b—C18b—H181b109.47 (9)
C8a—C9a—H92a109.38 (10)C17b—C18b—H182b109.46 (11)
C10a—C9a—H91a109.38 (9)C17b—C18b—H183b109.48 (9)
C10a—C9a—H92a109.37 (11)H181b—C18b—H182b109.47 (11)
H91a—C9a—H92a109.37 (13)H181b—C18b—H183b109.48 (12)
C9a—C10a—C11a109.98 (4)H182b—C18b—H183b109.47 (11)
C9a—C10a—H101a109.37 (9)C2—C3—O1c109.99 (5)
C9a—C10a—H102a109.37 (10)C2—C3—H31109.37 (9)
C11a—C10a—H101a109.37 (10)C2—C3—H32109.36 (12)
C11a—C10a—H102a109.37 (10)O1c—C3—H31109.38 (9)
H101a—C10a—H102a109.36 (13)O1c—C3—H32109.36 (9)
C10a—C11a—C12a109.98 (4)H31—C3—H32109.37 (11)
C10a—C11a—H111a109.36 (11)C3—O1c—C1c117.02 (5)
C10a—C11a—H112a109.37 (10)O1c—C1c—C2c110.96 (5)
C12a—C11a—H111a109.37 (9)O1c—C1c—O2c124.46 (9)
C12a—C11a—H112a109.37 (10)C2c—C1c—O2c124.45 (9)
H111a—C11a—H112a109.37 (14)C1c—C2c—C3c109.97 (4)
C11a—C12a—H121a109.48 (10)C1c—C2c—H21c109.37 (10)
C11a—C12a—H122a109.48 (9)C1c—C2c—H22c109.37 (9)
C11a—C12a—H123a109.46 (9)C3c—C2c—H21c109.38 (9)
H121a—C12a—H122a109.47 (14)C3c—C2c—H22c109.38 (9)
H121a—C12a—H123a109.47 (13)H21c—C2c—H22c109.37 (14)
H122a—C12a—H123a109.46 (13)C2c—C3c—C4c110.00 (4)
O1a—C1—C2109.95 (5)C2c—C3c—H31c109.37 (9)
O1a—C1—H11109.38 (10)C2c—C3c—H32c109.36 (10)
O1a—C1—H12109.39 (8)C4c—C3c—H31c109.36 (10)
C2—C1—H11109.37 (12)C4c—C3c—H32c109.37 (10)
C2—C1—H12109.36 (9)H31c—C3c—H32c109.36 (13)
H11—C1—H12109.37 (12)C3c—C4c—C5c109.95 (4)
C1—C2—O1b109.99 (5)C3c—C4c—H41c109.37 (10)
C1—C2—C3109.99 (4)C3c—C4c—H42c109.38 (10)
C1—C2—H21109.46 (11)C5c—C4c—H41c109.38 (9)
O1b—C2—C3108.47 (5)C5c—C4c—H42c109.37 (10)
O1b—C2—H21109.46 (10)H41c—C4c—H42c109.37 (13)
C3—C2—H21109.45 (10)C4c—C5c—C6c110.00 (4)
C2—O1b—C1b117.00 (6)C4c—C5c—H51c109.36 (10)
O1b—C1b—C2b110.98 (4)C4c—C5c—H52c109.37 (9)
O1b—C1b—O2b124.47 (8)C6c—C5c—H51c109.37 (9)
C2b—C1b—O2b124.48 (8)C6c—C5c—H52c109.36 (10)
C1b—C2b—C3b109.96 (4)H51c—C5c—H52c109.36 (13)
C1b—C2b—H21b109.39 (8)C5c—C6c—C7c109.95 (4)
C1b—C2b—H22b109.37 (10)C5c—C6c—H61c109.37 (10)
C3b—C2b—H21b109.37 (9)C5c—C6c—H62c109.37 (9)
C3b—C2b—H22b109.37 (9)C7c—C6c—H61c109.38 (9)
H21b—C2b—H22b109.37 (11)C7c—C6c—H62c109.38 (10)
C2b—C3b—C4b109.98 (4)H61c—C6c—H62c109.37 (13)
C2b—C3b—H31b109.36 (9)C6c—C7c—C8c109.99 (4)
C2b—C3b—H32b109.36 (9)C6c—C7c—H71c109.37 (10)
C4b—C3b—H31b109.37 (10)C6c—C7c—H72c109.37 (9)
C4b—C3b—H32b109.38 (8)C8c—C7c—H71c109.37 (9)
H31b—C3b—H32b109.37 (12)C8c—C7c—H72c109.36 (10)
C3b—C4b—C5b109.97 (4)H71c—C7c—H72c109.36 (13)
C3b—C4b—H41b109.37 (11)C7c—C8c—C9c109.97 (4)
C3b—C4b—H42b109.38 (8)C7c—C8c—H81c109.38 (9)
C5b—C4b—H41b109.37 (9)C7c—C8c—H82c109.37 (10)
C5b—C4b—H42b109.37 (9)C9c—C8c—H81c109.37 (10)
H41b—C4b—H42b109.37 (11)C9c—C8c—H82c109.38 (9)
C4b—C5b—C6b109.98 (4)H81c—C8c—H82c109.37 (13)
C4b—C5b—H51b109.36 (9)C8c—C9c—C10c109.98 (4)
C4b—C5b—H52b109.37 (9)C8c—C9c—H91c109.37 (10)
C6b—C5b—H51b109.37 (8)C8c—C9c—H92c109.37 (9)
C6b—C5b—H52b109.37 (10)C10c—C9c—H91c109.38 (9)
H51b—C5b—H52b109.37 (11)C10c—C9c—H92c109.36 (10)
C5b—C6b—C7b109.98 (4)H91c—C9c—H92c109.36 (13)
C5b—C6b—H61b109.38 (8)C9c—C10c—C11c109.97 (4)
C5b—C6b—H62b109.37 (10)C9c—C10c—H101c109.38 (9)
C7b—C6b—H61b109.36 (9)C9c—C10c—H102c109.37 (10)
C7b—C6b—H62b109.37 (9)C11c—C10c—H101c109.37 (10)
H61b—C6b—H62b109.37 (12)C11c—C10c—H102c109.37 (9)
C6b—C7b—C8b109.96 (4)H101c—C10c—H102c109.37 (13)
C6b—C7b—H71b109.37 (9)C10c—C11c—C12c109.97 (4)
C6b—C7b—H72b109.37 (9)C10c—C11c—H111c109.37 (10)
C8b—C7b—H71b109.38 (8)C10c—C11c—H112c109.38 (9)
C8b—C7b—H72b109.37 (10)C12c—C11c—H111c109.37 (10)
H71b—C7b—H72b109.37 (11)C12c—C11c—H112c109.37 (10)
C7b—C8b—C9b109.99 (5)H111c—C11c—H112c109.37 (13)
C7b—C8b—H81b109.37 (12)C11c—C12c—H121c109.47 (12)
C7b—C8b—H82b109.37 (8)C11c—C12c—H122c109.47 (8)
C9b—C8b—H81b109.36 (11)C11c—C12c—H123c109.47 (13)
C9b—C8b—H82b109.37 (9)H121c—C12c—H122c109.47 (14)
H81b—C8b—H82b109.37 (11)H121c—C12c—H123c109.47 (14)
C8b—C9b—C10b122.08 (7)H122c—C12c—H123c109.47 (12)
(II) 1,3-dilauroyl-2-oleoylglycerol top
Crystal data top
C45H84O6V = 2360.31 (11) Å3
Mr = 721.17Z = 2
Triclinic, P1Dx = 1.015 Mg m3
Hall symbol: -P 1Melting point: 285.5 K
a = 5.49980 (9) ÅCu Kα radiation, λ = 1.541874 Å
b = 7.73590 (4) ÅT = 282 K
c = 56.101 (2) ÅParticle morphology: solid fat
α = 81.4578 (12)°white
β = 89.685 (2)°cylinder, 12 × 1.0 mm
γ = 90.2130 (6)°Specimen preparation: Prepared at 282 K
Data collection top
Radiation source: sealed X-ray tubeData collection mode: transmission
Specimen mounting: glass capillaryScan method: step
Refinement top
Least-squares matrix: full451 parameters
Rp = 0.058425 restraints
Rwp = 0.084H-atom parameters constrained
Rexp = 0.020(Δ/σ)max = 0.44
R(F2) = 0.15840Background function: GSAS Background function number 1 with 23 terms. Shifted Chebyshev function of 1st kind 1: 1650.83 2: -916.430 3: 92.3779 4: -564.733 5: 765.834 6: -367.868 7: 240.699 8: -462.643 9: 575.353 10: -342.729 11: 254.368 12: -321.324 13: 364.894 14: -249.280 15: 182.359 16: -201.120 17: 171.686 18: -115.053 19: 67.3271 20: -68.6121 21: 55.7356 22: -55.6837 23: 16.5171
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) = 706.509 #2(GV) = -11.004 #3(GW) = 4.885 #4(GP) = 0.000 #5(LX) = 0.000 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0080 #11(H/L) = 0.0081 #12(eta) = 0.9657 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O1a0.2403 (5)0.5374 (4)0.16234 (4)0.0253*
C1a0.1010 (4)0.4453 (2)0.14924 (3)0.0253*
C2a0.0651 (4)0.3254 (2)0.16508 (3)0.0253*
O2a0.1063 (6)0.4581 (5)0.12762 (9)0.0253*
C3a0.1716 (4)0.4197 (2)0.18441 (4)0.0253*
C4a0.2275 (4)0.2900 (2)0.20664 (4)0.0253*
C5a0.3682 (4)0.3797 (2)0.22451 (4)0.0253*
C6a0.4223 (4)0.2504 (2)0.24690 (4)0.0253*
C7a0.5642 (4)0.3405 (2)0.26490 (4)0.0253*
C8a0.6203 (4)0.2096 (2)0.28748 (4)0.0253*
C9a0.7631 (4)0.2999 (2)0.30553 (4)0.0253*
C10a0.8184 (4)0.1697 (2)0.32810 (4)0.0253*
C11a0.9576 (4)0.2605 (2)0.34615 (4)0.0253*
C12a1.0138 (4)0.1312 (3)0.36849 (4)0.0253*
C10.2263 (4)0.7297 (3)0.15650 (4)0.0253*
C20.3786 (3)0.8126 (3)0.17390 (3)0.0253*
O1b0.2205 (4)0.8849 (4)0.19131 (6)0.0253*
C1b0.2600 (3)0.8285 (4)0.21460 (3)0.0253*
C2b0.0420 (3)0.8609 (3)0.22938 (4)0.0253*
O2b0.4472 (7)0.7658 (16)0.22276 (5)0.0253*
C3b0.0825 (3)0.7799 (3)0.25553 (4)0.0253*
C4b0.1311 (3)0.8227 (3)0.27085 (4)0.0253*
C5b0.0897 (3)0.7423 (3)0.29705 (4)0.0253*
C6b0.3029 (3)0.7854 (3)0.31241 (4)0.0253*
C7b0.2632 (3)0.7027 (3)0.33848 (4)0.0253*
C8b0.4757 (4)0.7448 (3)0.35375 (4)0.0253*
C9b0.4438 (6)0.6540 (5)0.37909 (4)0.0253*
C10b0.5406 (6)0.7154 (4)0.39768 (5)0.0253*
C11b0.7042 (4)0.8718 (3)0.39452 (4)0.0253*
C12b0.8523 (4)0.8760 (3)0.41720 (4)0.0253*
C13b0.9864 (4)1.0496 (3)0.41564 (4)0.0253*
C14b1.1407 (4)1.0517 (3)0.43795 (4)0.0253*
C15b1.2791 (4)1.2223 (3)0.43605 (3)0.0253*
C16b1.4124 (4)1.2329 (3)0.45946 (4)0.0253*
C17b1.5395 (4)1.4099 (3)0.45809 (4)0.0253*
C18b1.6911 (4)1.4150 (3)0.48064 (4)0.0253*
C30.5257 (4)0.9596 (3)0.16049 (4)0.0253*
O1c0.5204 (4)0.9502 (5)0.13423 (4)0.0253*
C1c0.3083 (3)0.9908 (6)0.12246 (3)0.0253*
C2c0.3427 (3)1.0117 (4)0.09555 (4)0.0253*
O2c0.1182 (8)1.0131 (14)0.13215 (5)0.0253*
C3c0.1067 (3)1.0749 (3)0.08272 (4)0.0253*
C4c0.1427 (3)1.1011 (3)0.05559 (4)0.0253*
C5c0.0918 (3)1.1662 (3)0.04289 (4)0.0253*
C6c0.0562 (3)1.1932 (3)0.01577 (4)0.0253*
C7c0.2924 (3)1.2572 (3)0.00308 (4)0.0253*
C8c0.2581 (3)1.2816 (3)0.02401 (4)0.0253*
C9c0.4939 (3)1.3438 (3)0.03668 (4)0.0253*
C10c0.4592 (3)1.3673 (3)0.06369 (4)0.0253*
C11c0.6938 (3)1.4280 (3)0.07636 (4)0.0253*
C12c0.6571 (4)1.4553 (3)0.10343 (4)0.0253*
H121a0.8666 (12)0.0849 (6)0.37568 (8)0.0507*
H122a1.1099 (9)0.0390 (8)0.36413 (8)0.0507*
H123a1.1004 (9)0.1889 (6)0.37964 (11)0.0507*
H111a0.8619 (9)0.3528 (8)0.35056 (8)0.0507*
H112a1.1048 (12)0.3068 (6)0.33903 (8)0.0507*
H101a0.9137 (9)0.0771 (8)0.32377 (8)0.0507*
H102a0.6701 (12)0.1237 (6)0.33523 (8)0.0507*
H91a0.6696 (9)0.3934 (8)0.30992 (8)0.0507*
H92a0.9113 (12)0.3446 (6)0.29832 (8)0.0507*
H81a0.7141 (9)0.1165 (8)0.28306 (8)0.0507*
H82a0.4719 (12)0.1643 (6)0.29474 (8)0.0507*
H71a0.4703 (9)0.4335 (8)0.26930 (8)0.0507*
H72a0.7124 (12)0.3858 (6)0.25765 (8)0.0507*
H61a0.5157 (9)0.1570 (8)0.24254 (8)0.0507*
H62a0.2741 (12)0.2058 (6)0.25407 (8)0.0507*
H51a0.2747 (9)0.4728 (8)0.22884 (8)0.0507*
H52a0.5165 (12)0.4244 (6)0.21732 (8)0.0507*
H41a0.3215 (9)0.1976 (8)0.20219 (8)0.0507*
H42a0.0803 (12)0.2446 (6)0.21384 (8)0.0507*
H31a0.3168 (12)0.4777 (6)0.17854 (8)0.0507*
H32a0.0583 (10)0.5028 (7)0.18844 (8)0.0507*
H21a0.1926 (10)0.2886 (6)0.15561 (9)0.0507*
H22a0.0238 (9)0.2265 (9)0.17244 (8)0.0507*
H110.0622 (16)0.7662 (6)0.15751 (8)0.0507*
H120.2839 (9)0.7649 (6)0.14060 (13)0.0507*
H181b1.8082 (10)1.3233 (8)0.48208 (8)0.0507*
H182b1.5877 (9)1.3997 (6)0.49445 (12)0.0507*
H183b1.7729 (9)1.5252 (10)0.47948 (8)0.0507*
H171b1.4208 (10)1.5000 (8)0.45685 (8)0.0507*
H172b1.6430 (9)1.4281 (6)0.44423 (11)0.0507*
H161b1.2989 (10)1.2191 (6)0.47249 (11)0.0507*
H162b1.5304 (10)1.1419 (8)0.46207 (8)0.0507*
H151b1.1683 (10)1.3169 (8)0.43297 (8)0.0507*
H152b1.3934 (10)1.2291 (6)0.42318 (11)0.0507*
H141b1.2525 (10)0.9576 (8)0.43933 (8)0.0507*
H142b1.0384 (9)1.0393 (6)0.45184 (12)0.0507*
H131b1.0886 (9)1.0654 (6)0.40169 (11)0.0507*
H132b0.8718 (10)1.1419 (8)0.41451 (8)0.0507*
H121b0.9669 (10)0.7833 (8)0.41883 (8)0.0507*
H122b0.7467 (9)0.8619 (6)0.43084 (11)0.0507*
H111b0.8110 (9)0.8664 (6)0.38128 (11)0.0507*
H112b0.6089 (9)0.9749 (9)0.39143 (8)0.0507*
H101b0.5271 (12)0.6476 (7)0.41316 (12)0.0507*
H91b0.330 (2)0.5605 (18)0.38210 (7)0.0507*
H81b0.4836 (8)0.8672 (13)0.35376 (8)0.0507*
H82b0.6216 (12)0.7068 (6)0.34723 (9)0.0507*
H71b0.2491 (8)0.5800 (13)0.33928 (8)0.0507*
H72b0.1183 (12)0.7471 (6)0.34443 (9)0.0507*
H61b0.3161 (8)0.9084 (14)0.31161 (8)0.0507*
H62b0.4483 (12)0.7415 (6)0.30648 (8)0.0507*
H51b0.0554 (12)0.7878 (6)0.30285 (8)0.0507*
H52b0.0750 (8)0.6195 (14)0.29805 (8)0.0507*
H41b0.1462 (8)0.9456 (14)0.26985 (8)0.0507*
H42b0.2758 (12)0.7769 (6)0.26503 (8)0.0507*
H31b0.2273 (12)0.8252 (6)0.26139 (8)0.0507*
H32b0.0972 (8)0.6571 (14)0.25648 (8)0.0507*
H21b0.0971 (11)0.8102 (6)0.22320 (9)0.0507*
H22b0.0171 (8)0.9830 (13)0.22854 (8)0.0507*
H210.4850 (9)0.7276 (7)0.18234 (8)0.0507*
H121c0.6116 (8)1.3481 (9)0.10839 (9)0.0507*
H122c0.5329 (11)1.5388 (7)0.10755 (8)0.0507*
H123c0.8040 (12)1.4963 (6)0.11127 (8)0.0507*
H111c0.7434 (8)1.5346 (9)0.07147 (9)0.0507*
H112c0.8152 (11)1.3427 (7)0.07222 (8)0.0507*
H101c0.3367 (11)1.4518 (7)0.06809 (8)0.0507*
H102c0.4113 (8)1.2596 (9)0.06832 (8)0.0507*
H91c0.6171 (11)1.2599 (7)0.03227 (8)0.0507*
H92c0.5408 (8)1.4521 (9)0.03201 (9)0.0507*
H81c0.1348 (11)1.3661 (7)0.02840 (8)0.0507*
H82c0.2108 (8)1.1735 (9)0.02875 (9)0.0507*
H71c0.4167 (11)1.1736 (7)0.00745 (8)0.0507*
H72c0.3384 (8)1.3659 (9)0.00784 (9)0.0507*
H61c0.0677 (11)1.2777 (7)0.01157 (8)0.0507*
H62c0.0091 (8)1.0855 (9)0.01083 (9)0.0507*
H51c0.2163 (11)1.0823 (7)0.04706 (8)0.0507*
H52c0.1378 (8)1.2739 (9)0.04783 (9)0.0507*
H41c0.2674 (11)1.1845 (7)0.05138 (8)0.0507*
H42c0.1885 (8)0.9929 (9)0.05071 (9)0.0507*
H31c0.0590 (8)1.1827 (9)0.08755 (9)0.0507*
H32c0.0169 (11)0.9904 (7)0.08693 (8)0.0507*
H21c0.3883 (8)0.9017 (9)0.09103 (9)0.0507*
H22c0.4672 (11)1.0945 (7)0.09100 (8)0.0507*
H310.6892 (15)0.9505 (6)0.16614 (8)0.0507*
H320.4592 (9)1.0681 (10)0.16326 (8)0.0507*
Geometric parameters (Å, º) top
O1a—C1a1.337 (3)O1c—C31.486 (3)
O1a—C11.476 (4)O1c—C1c1.350 (3)
C1a—O1a1.337 (3)C1c—O1c1.350 (3)
C1a—C2a1.502 (3)C1c—C2c1.508 (3)
C1a—O2a1.202 (6)C1c—O2c1.205 (5)
C2a—C1a1.502 (3)C2c—C1c1.508 (3)
C2a—C3a1.513 (3)C2c—C3c1.524 (3)
C2a—H21a0.947 (6)C2c—H21c0.956 (8)
C2a—H22a0.947 (6)C2c—H22c0.950 (6)
O2a—C1a1.202 (6)O2c—C1c1.205 (5)
C3a—C2a1.513 (3)C3c—C2c1.524 (3)
C3a—C4a1.514 (3)C3c—C4c1.520 (3)
C3a—H31a0.948 (6)C3c—H31c0.951 (7)
C3a—H32a0.947 (6)C3c—H32c0.951 (6)
C4a—C3a1.514 (3)C4c—C3c1.520 (3)
C4a—C5a1.515 (3)C4c—C5c1.517 (3)
C4a—H41a0.946 (6)C4c—H41c0.950 (6)
C4a—H42a0.946 (7)C4c—H42c0.952 (7)
C5a—C4a1.515 (3)C5c—C4c1.517 (3)
C5a—C6a1.517 (3)C5c—C6c1.519 (3)
C5a—H51a0.946 (6)C5c—H51c0.951 (6)
C5a—H52a0.949 (7)C5c—H52c0.950 (7)
C6a—C5a1.517 (3)C6c—C5c1.519 (3)
C6a—C7a1.526 (3)C6c—C7c1.523 (3)
C6a—H61a0.948 (6)C6c—H61c0.952 (6)
C6a—H62a0.948 (7)C6c—H62c0.951 (7)
C7a—C6a1.526 (3)C7c—C6c1.523 (3)
C7a—C8a1.533 (3)C7c—C8c1.516 (3)
C7a—H71a0.949 (6)C7c—H71c0.951 (6)
C7a—H72a0.951 (7)C7c—H72c0.953 (8)
C8a—C7a1.533 (3)C8c—C7c1.516 (3)
C8a—C9a1.532 (3)C8c—C9c1.517 (3)
C8a—H81a0.949 (6)C8c—H81c0.951 (6)
C8a—H82a0.952 (7)C8c—H82c0.950 (7)
C9a—C8a1.532 (3)C9c—C8c1.517 (3)
C9a—C10a1.529 (3)C9c—C10c1.513 (3)
C9a—H91a0.950 (6)C9c—H91c0.948 (6)
C9a—H92a0.949 (7)C9c—H92c0.949 (8)
C10a—C9a1.529 (3)C10c—C9c1.513 (3)
C10a—C11a1.524 (3)C10c—C11c1.509 (3)
C10a—H101a0.949 (6)C10c—H101c0.948 (6)
C10a—H102a0.951 (7)C10c—H102c0.946 (7)
C11a—C10a1.524 (3)C11c—C10c1.509 (3)
C11a—C12a1.517 (3)C11c—C12c1.517 (3)
C11a—H111a0.949 (6)C11c—H111c0.946 (7)
C11a—H112a0.946 (7)C11c—H112c0.946 (6)
C12a—C11a1.517 (3)C12c—C11c1.517 (3)
C12a—H121a0.947 (7)C12c—H121c0.946 (7)
C12a—H122a0.949 (6)C12c—H122c0.948 (6)
C12a—H123a0.950 (6)C12c—H123c0.948 (6)
C1—O1a1.476 (4)H121a—C12a0.947 (7)
C1—C21.499 (3)H122a—C12a0.949 (6)
C1—H110.949 (9)H123a—C12a0.950 (6)
C1—H120.950 (7)H111a—C11a0.949 (6)
C2—C11.499 (3)H112a—C11a0.946 (7)
C2—O1b1.480 (4)H101a—C10a0.949 (6)
C2—C31.507 (3)H102a—C10a0.951 (7)
C2—H210.949 (5)H91a—C9a0.950 (6)
O1b—C21.480 (4)H92a—C9a0.949 (7)
O1b—C1b1.331 (4)H81a—C8a0.949 (6)
C1b—O1b1.331 (4)H82a—C8a0.952 (7)
C1b—C2b1.503 (3)H71a—C7a0.949 (6)
C1b—O2b1.196 (6)H72a—C7a0.951 (7)
C2b—C1b1.503 (3)H61a—C6a0.948 (6)
C2b—C3b1.522 (3)H62a—C6a0.948 (7)
C2b—H21b0.948 (6)H51a—C5a0.946 (6)
C2b—H22b0.948 (10)H52a—C5a0.949 (7)
O2b—C1b1.196 (6)H41a—C4a0.946 (6)
C3b—C2b1.522 (3)H42a—C4a0.946 (7)
C3b—C4b1.523 (3)H31a—C3a0.948 (6)
C3b—H31b0.948 (6)H32a—C3a0.947 (6)
C3b—H32b0.947 (11)H21a—C2a0.947 (6)
C4b—C3b1.523 (3)H22a—C2a0.947 (6)
C4b—C5b1.524 (3)H11—C10.949 (9)
C4b—H41b0.947 (11)H12—C10.950 (7)
C4b—H42b0.948 (7)H181b—C18b0.955 (6)
C5b—C4b1.524 (3)H182b—C18b0.952 (6)
C5b—C6b1.524 (3)H183b—C18b0.956 (7)
C5b—H51b0.949 (7)H171b—C17b0.952 (6)
C5b—H52b0.946 (11)H172b—C17b0.954 (6)
C6b—C5b1.524 (3)H161b—C16b0.952 (6)
C6b—C7b1.521 (3)H162b—C16b0.955 (6)
C6b—H61b0.949 (11)H151b—C15b0.951 (6)
C6b—H62b0.947 (7)H152b—C15b0.951 (6)
C7b—C6b1.521 (3)H141b—C14b0.950 (6)
C7b—C8b1.516 (3)H142b—C14b0.952 (6)
C7b—H71b0.946 (11)H131b—C13b0.954 (6)
C7b—H72b0.947 (6)H132b—C13b0.949 (6)
C8b—C7b1.516 (3)H121b—C12b0.951 (6)
C8b—C9b1.498 (3)H122b—C12b0.951 (6)
C8b—H81b0.948 (10)H111b—C11b0.950 (6)
C8b—H82b0.946 (7)H112b—C11b0.951 (7)
C9b—C8b1.498 (3)H101b—C10b0.948 (7)
C9b—C10b1.322 (4)H91b—C9b0.949 (13)
C9b—H91b0.949 (13)H81b—C8b0.948 (10)
C10b—C9b1.322 (4)H82b—C8b0.946 (7)
C10b—C11b1.494 (4)H71b—C7b0.946 (11)
C10b—H101b0.948 (7)H72b—C7b0.947 (6)
C11b—C10b1.494 (4)H61b—C6b0.949 (11)
C11b—C12b1.519 (3)H62b—C6b0.947 (7)
C11b—H111b0.950 (6)H51b—C5b0.949 (7)
C11b—H112b0.951 (7)H52b—C5b0.946 (11)
C12b—C11b1.519 (3)H41b—C4b0.947 (11)
C12b—C13b1.521 (3)H42b—C4b0.948 (7)
C12b—H121b0.951 (6)H31b—C3b0.948 (6)
C12b—H122b0.951 (6)H32b—C3b0.947 (11)
C13b—C12b1.521 (3)H21b—C2b0.948 (6)
C13b—C14b1.518 (3)H22b—C2b0.948 (10)
C13b—H131b0.954 (6)H21—C20.949 (5)
C13b—H132b0.949 (6)H121c—C12c0.946 (7)
C14b—C13b1.518 (3)H122c—C12c0.948 (6)
C14b—C15b1.511 (3)H123c—C12c0.948 (6)
C14b—H141b0.950 (6)H111c—C11c0.946 (7)
C14b—H142b0.952 (6)H112c—C11c0.946 (6)
C15b—C14b1.511 (3)H101c—C10c0.948 (6)
C15b—C16b1.520 (3)H102c—C10c0.946 (7)
C15b—H151b0.951 (6)H91c—C9c0.948 (6)
C15b—H152b0.951 (6)H92c—C9c0.949 (8)
C16b—C15b1.520 (3)H81c—C8c0.951 (6)
C16b—C17b1.527 (3)H82c—C8c0.950 (7)
C16b—H161b0.952 (6)H71c—C7c0.951 (6)
C16b—H162b0.955 (6)H72c—C7c0.953 (8)
C17b—C16b1.527 (3)H61c—C6c0.952 (6)
C17b—C18b1.524 (3)H62c—C6c0.951 (7)
C17b—H171b0.952 (6)H51c—C5c0.951 (6)
C17b—H172b0.954 (6)H52c—C5c0.950 (7)
C18b—C17b1.524 (3)H41c—C4c0.950 (6)
C18b—H181b0.955 (6)H42c—C4c0.952 (7)
C18b—H182b0.952 (6)H31c—C3c0.951 (7)
C18b—H183b0.956 (7)H32c—C3c0.951 (6)
C3—C21.507 (3)H21c—C2c0.956 (8)
C3—O1c1.486 (3)H22c—C2c0.950 (6)
C3—H310.951 (8)H31—C30.951 (8)
C3—H320.948 (7)H32—C30.948 (7)
C1a—O1a—C1116.9 (2)C8b—C9b—H91b118.6 (4)
O1a—C1a—C2a111.01 (17)C10b—C9b—H91b118.6 (4)
O1a—C1a—O2a124.5 (2)C9b—C10b—C11b121.9 (2)
C2a—C1a—O2a124.5 (2)C9b—C10b—H101b118.7 (5)
C1a—C2a—C3a109.99 (16)C11b—C10b—H101b118.6 (5)
C1a—C2a—H21a109.4 (3)C10b—C11b—C12b110.00 (17)
C1a—C2a—H22a109.4 (4)C10b—C11b—H111b109.3 (4)
C3a—C2a—H21a109.4 (4)C10b—C11b—H112b109.4 (4)
C3a—C2a—H22a109.3 (4)C12b—C11b—H111b109.4 (4)
H21a—C2a—H22a109.4 (5)C12b—C11b—H112b109.4 (4)
C2a—C3a—C4a109.97 (15)H111b—C11b—H112b109.4 (4)
C2a—C3a—H31a109.4 (4)C11b—C12b—C13b109.92 (15)
C2a—C3a—H32a109.4 (4)C11b—C12b—H121b109.4 (4)
C4a—C3a—H31a109.4 (4)C11b—C12b—H122b109.4 (4)
C4a—C3a—H32a109.4 (3)C13b—C12b—H121b109.4 (4)
H31a—C3a—H32a109.4 (5)C13b—C12b—H122b109.4 (4)
C3a—C4a—C5a109.92 (15)H121b—C12b—H122b109.4 (4)
C3a—C4a—H41a109.4 (3)C12b—C13b—C14b109.98 (15)
C3a—C4a—H42a109.4 (4)C12b—C13b—H131b109.4 (4)
C5a—C4a—H41a109.4 (4)C12b—C13b—H132b109.4 (4)
C5a—C4a—H42a109.4 (4)C14b—C13b—H131b109.4 (4)
H41a—C4a—H42a109.4 (5)C14b—C13b—H132b109.3 (4)
C4a—C5a—C6a109.99 (15)H131b—C13b—H132b109.3 (4)
C4a—C5a—H51a109.3 (4)C13b—C14b—C15b109.88 (15)
C4a—C5a—H52a109.4 (4)C13b—C14b—H141b109.4 (4)
C6a—C5a—H51a109.4 (3)C13b—C14b—H142b109.4 (4)
C6a—C5a—H52a109.4 (4)C15b—C14b—H141b109.4 (4)
H51a—C5a—H52a109.4 (5)C15b—C14b—H142b109.4 (4)
C5a—C6a—C7a110.03 (15)H141b—C14b—H142b109.4 (4)
C5a—C6a—H61a109.3 (3)C14b—C15b—C16b109.96 (15)
C5a—C6a—H62a109.3 (4)C14b—C15b—H151b109.4 (4)
C7a—C6a—H61a109.4 (4)C14b—C15b—H152b109.3 (4)
C7a—C6a—H62a109.4 (4)C16b—C15b—H151b109.4 (4)
H61a—C6a—H62a109.4 (5)C16b—C15b—H152b109.4 (4)
C6a—C7a—C8a110.07 (15)H151b—C15b—H152b109.4 (4)
C6a—C7a—H71a109.3 (4)C15b—C16b—C17b109.93 (15)
C6a—C7a—H72a109.3 (4)C15b—C16b—H161b109.4 (4)
C8a—C7a—H71a109.4 (3)C15b—C16b—H162b109.4 (4)
C8a—C7a—H72a109.4 (4)C17b—C16b—H161b109.4 (4)
H71a—C7a—H72a109.4 (5)C17b—C16b—H162b109.4 (4)
C7a—C8a—C9a110.09 (15)H161b—C16b—H162b109.3 (4)
C7a—C8a—H81a109.3 (3)C16b—C17b—C18b110.00 (16)
C7a—C8a—H82a109.4 (4)C16b—C17b—H171b109.4 (4)
C9a—C8a—H81a109.3 (4)C16b—C17b—H172b109.4 (4)
C9a—C8a—H82a109.4 (4)C18b—C17b—H171b109.4 (4)
H81a—C8a—H82a109.4 (5)C18b—C17b—H172b109.4 (4)
C8a—C9a—C10a110.12 (15)H171b—C17b—H172b109.3 (4)
C8a—C9a—H91a109.4 (4)C17b—C18b—H181b109.5 (4)
C8a—C9a—H92a109.3 (4)C17b—C18b—H182b109.5 (4)
C10a—C9a—H91a109.3 (3)C17b—C18b—H183b109.5 (3)
C10a—C9a—H92a109.3 (4)H181b—C18b—H182b109.4 (4)
H91a—C9a—H92a109.4 (5)H181b—C18b—H183b109.5 (5)
C9a—C10a—C11a109.98 (15)H182b—C18b—H183b109.5 (5)
C9a—C10a—H101a109.4 (3)C2—C3—O1c110.0 (2)
C9a—C10a—H102a109.4 (4)C2—C3—H31109.4 (3)
C11a—C10a—H101a109.3 (4)C2—C3—H32109.3 (4)
C11a—C10a—H102a109.4 (4)O1c—C3—H31109.4 (4)
H101a—C10a—H102a109.4 (5)O1c—C3—H32109.4 (3)
C10a—C11a—C12a110.05 (16)H31—C3—H32109.3 (5)
C10a—C11a—H111a109.4 (4)C3—O1c—C1c117.1 (2)
C10a—C11a—H112a109.4 (4)O1c—C1c—C2c111.05 (17)
C12a—C11a—H111a109.3 (3)O1c—C1c—O2c124.5 (2)
C12a—C11a—H112a109.3 (4)C2c—C1c—O2c124.4 (2)
H111a—C11a—H112a109.4 (5)C1c—C2c—C3c109.92 (16)
C11a—C12a—H121a109.5 (4)C1c—C2c—H21c109.4 (4)
C11a—C12a—H122a109.5 (3)C1c—C2c—H22c109.4 (4)
C11a—C12a—H123a109.5 (4)C3c—C2c—H21c109.4 (3)
H121a—C12a—H122a109.5 (5)C3c—C2c—H22c109.4 (4)
H121a—C12a—H123a109.5 (5)H21c—C2c—H22c109.4 (5)
H122a—C12a—H123a109.5 (5)C2c—C3c—C4c110.06 (15)
O1a—C1—C2110.12 (17)C2c—C3c—H31c109.4 (3)
O1a—C1—H11109.3 (4)C2c—C3c—H32c109.4 (4)
O1a—C1—H12109.4 (4)C4c—C3c—H31c109.3 (4)
C2—C1—H11109.3 (4)C4c—C3c—H32c109.3 (3)
C2—C1—H12109.4 (4)H31c—C3c—H32c109.4 (5)
H11—C1—H12109.4 (4)C3c—C4c—C5c109.89 (15)
C1—C2—O1b109.95 (17)C3c—C4c—H41c109.4 (3)
C1—C2—C3109.94 (15)C3c—C4c—H42c109.4 (4)
C1—C2—H21109.4 (4)C5c—C4c—H41c109.4 (4)
O1b—C2—C3108.6 (2)C5c—C4c—H42c109.4 (3)
O1b—C2—H21109.5 (4)H41c—C4c—H42c109.4 (5)
C3—C2—H21109.5 (4)C4c—C5c—C6c110.06 (15)
C2—O1b—C1b117.0 (2)C4c—C5c—H51c109.3 (4)
O1b—C1b—C2b111.03 (17)C4c—C5c—H52c109.4 (3)
O1b—C1b—O2b124.4 (2)C6c—C5c—H51c109.4 (3)
C2b—C1b—O2b124.5 (2)C6c—C5c—H52c109.3 (4)
C1b—C2b—C3b109.98 (15)H51c—C5c—H52c109.4 (5)
C1b—C2b—H21b109.4 (4)C5c—C6c—C7c109.93 (15)
C1b—C2b—H22b109.4 (3)C5c—C6c—H61c109.4 (3)
C3b—C2b—H21b109.4 (3)C5c—C6c—H62c109.4 (4)
C3b—C2b—H22b109.4 (3)C7c—C6c—H61c109.4 (4)
H21b—C2b—H22b109.4 (5)C7c—C6c—H62c109.4 (3)
C2b—C3b—C4b110.06 (16)H61c—C6c—H62c109.4 (5)
C2b—C3b—H31b109.4 (3)C6c—C7c—C8c109.96 (15)
C2b—C3b—H32b109.3 (3)C6c—C7c—H71c109.4 (4)
C4b—C3b—H31b109.4 (4)C6c—C7c—H72c109.4 (3)
C4b—C3b—H32b109.4 (3)C8c—C7c—H71c109.3 (3)
H31b—C3b—H32b109.4 (4)C8c—C7c—H72c109.4 (4)
C3b—C4b—C5b110.00 (16)H71c—C7c—H72c109.4 (5)
C3b—C4b—H41b109.4 (3)C7c—C8c—C9c110.01 (15)
C3b—C4b—H42b109.4 (4)C7c—C8c—H81c109.4 (3)
C5b—C4b—H41b109.4 (3)C7c—C8c—H82c109.4 (4)
C5b—C4b—H42b109.4 (3)C9c—C8c—H81c109.4 (4)
H41b—C4b—H42b109.4 (4)C9c—C8c—H82c109.4 (3)
C4b—C5b—C6b110.07 (16)H81c—C8c—H82c109.4 (5)
C4b—C5b—H51b109.4 (3)C8c—C9c—C10c109.85 (15)
C4b—C5b—H52b109.4 (3)C8c—C9c—H91c109.4 (4)
C6b—C5b—H51b109.3 (4)C8c—C9c—H92c109.4 (3)
C6b—C5b—H52b109.4 (3)C10c—C9c—H91c109.4 (3)
H51b—C5b—H52b109.4 (4)C10c—C9c—H92c109.4 (4)
C5b—C6b—C7b109.98 (16)H91c—C9c—H92c109.4 (5)
C5b—C6b—H61b109.4 (3)C9c—C10c—C11c110.00 (16)
C5b—C6b—H62b109.4 (4)C9c—C10c—H101c109.3 (3)
C7b—C6b—H61b109.3 (3)C9c—C10c—H102c109.4 (4)
C7b—C6b—H62b109.4 (3)C11c—C10c—H101c109.4 (4)
H61b—C6b—H62b109.4 (4)C11c—C10c—H102c109.4 (3)
C6b—C7b—C8b110.02 (16)H101c—C10c—H102c109.4 (5)
C6b—C7b—H71b109.4 (3)C10c—C11c—C12c109.90 (16)
C6b—C7b—H72b109.4 (3)C10c—C11c—H111c109.3 (4)
C8b—C7b—H71b109.4 (3)C10c—C11c—H112c109.4 (4)
C8b—C7b—H72b109.3 (4)C12c—C11c—H111c109.4 (4)
H71b—C7b—H72b109.4 (4)C12c—C11c—H112c109.4 (3)
C7b—C8b—C9b109.97 (19)H111c—C11c—H112c109.4 (5)
C7b—C8b—H81b109.4 (3)C11c—C12c—H121c109.5 (4)
C7b—C8b—H82b109.4 (4)C11c—C12c—H122c109.5 (4)
C9b—C8b—H81b109.4 (4)C11c—C12c—H123c109.5 (4)
C9b—C8b—H82b109.4 (3)H121c—C12c—H122c109.4 (5)
H81b—C8b—H82b109.4 (4)H121c—C12c—H123c109.5 (5)
C8b—C9b—C10b122.1 (3)H122c—C12c—H123c109.5 (5)
(III) 1,3-dilauroyl-2-oleoylglycerol top
Crystal data top
C45H84O6Z = 4
Mr = 721.2Dx = 1.034 Mg m3
Monoclinic, CcMelting point: 290.5 K
Hall symbol: C -2ycSynchrotron radiation, λ = 0.850047 Å
a = 5.44890 (6) ÅT = 243 K
b = 104.424 (3) ÅParticle morphology: solid fat
c = 8.14280 (14) Åwhite
β = 88.5014 (11)°cylinder, 20 × 1.5 mm
V = 4631.63 (17) Å3Specimen preparation: Prepared at 283 K
Data collection top
Radiation source: synchrotron, BM16 ESRFData collection mode: transmission
Specimen mounting: glass capillaryScan method: step
Refinement top
Least-squares matrix: full416 parameters
Rp = 0.066422 restraints
Rwp = 0.090H-atom parameters constrained
Rexp = 0.039(Δ/σ)max = 0.42
R(F2) = 0.09203Background function: GSAS Background function number 1 with 15 terms. Shifted Chebyshev function of 1st kind 1: 175.486 2: -43.7853 3: 3.23435 4: -20.6039 5: 57.2948 6: -62.7193 7: 29.0601 8: 2.89178 9: -1.28302 10: -15.2075 11: 20.9650 12: -10.0407 13: 3.211540E-0214: 4.85058 15: -2.69864
Profile function: CW Profile function number 4 with 21 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 263.215 #2(GV) = -12.738 #3(GW) = 0.092 #4(GP) = 0.000 #5(LX) = 0.825 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0066 #11(H/L) = 0.0027 #12(eta) = 0.9703 #13(S400 ) = 6.6E-01 #14(S040 ) = 4.4E-06 #15(S004 ) = 3.3E-01 #16(S220 ) = 3.3E-03 #17(S202 ) = 2.7E-01 #18(S022 ) = 6.3E-04 #19(S301 ) = -5.0E-01 #20(S103 ) = -2.3E-01 #21(S121 ) = 6.6E-04 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O1a1.01382 (6)0.629695 (9)0.36835 (10)0.0253*
C1a1.09533 (6)0.618331 (1)0.41931 (9)0.0253*
C2a0.88639 (6)0.609066 (4)0.44550 (6)0.0253*
O2a1.3079 (3)0.615809 (5)0.4401 (2)0.0253*
C3a0.96867 (6)0.597818 (4)0.55045 (6)0.0253*
C4a0.74870 (6)0.589410 (4)0.59710 (6)0.0253*
C5a0.83420 (6)0.577513 (4)0.68844 (6)0.0253*
C6a0.61421 (6)0.569097 (4)0.73496 (6)0.0253*
C7a0.70053 (6)0.556992 (4)0.82153 (6)0.0253*
C8a0.48054 (6)0.548758 (4)0.87184 (6)0.0253*
C9a0.56678 (6)0.536604 (4)0.95591 (6)0.0253*
C10a0.34655 (6)0.528376 (4)1.00661 (6)0.0253*
C11a0.43308 (6)0.516135 (4)1.08936 (6)0.0253*
C12a0.21283 (8)0.507962 (4)1.14130 (6)0.0253*
C11.19586 (6)0.640097 (4)0.35186 (5)0.0253*
C21.11962 (6)0.649377 (1)0.22191 (6)0.0253*
O1b1.31723 (6)0.658803 (9)0.18952 (11)0.0253*
C1b1.25651 (6)0.669479 (1)0.10967 (7)0.0253*
C2b1.47189 (7)0.678494 (4)0.09463 (5)0.0253*
O2b1.0567 (3)0.671603 (5)0.05679 (16)0.0253*
C3b1.43879 (7)0.687524 (4)0.05022 (5)0.0253*
C4b1.61612 (7)0.698775 (4)0.03895 (5)0.0253*
C5b1.58244 (7)0.707808 (4)0.18334 (5)0.0253*
C6b1.75775 (7)0.719084 (4)0.17146 (5)0.0253*
C7b1.72010 (7)0.728263 (4)0.31395 (5)0.0253*
C8b1.88252 (8)0.739998 (4)0.29563 (5)0.0253*
C9b1.84379 (16)0.749090 (5)0.43535 (7)0.0253*
C10b1.82792 (6)0.761719 (1)0.41739 (3)0.0253*
C11b1.79199 (8)0.768254 (1)0.25400 (3)0.0253*
C12b1.67792 (7)0.781414 (1)0.27744 (3)0.0253*
C13b1.66272 (8)0.788520 (1)0.11303 (3)0.0253*
C14b1.55783 (7)0.801844 (1)0.13725 (3)0.0253*
C15b1.52648 (9)0.808585 (1)0.02835 (3)0.0253*
C16b1.41022 (9)0.821748 (1)0.00493 (4)0.0253*
C17b1.39622 (10)0.828866 (1)0.16814 (4)0.0253*
C18b1.27407 (10)0.841860 (1)0.14566 (4)0.0253*
C31.07103 (7)0.642349 (4)0.06502 (5)0.0253*
O1c1.28809 (7)0.634727 (8)0.01471 (7)0.0253*
C1c1.27280 (6)0.627944 (4)0.12302 (4)0.0253*
C2c1.49644 (7)0.619616 (4)0.14920 (4)0.0253*
O2c1.10893 (19)0.628831 (7)0.21794 (9)0.0253*
C3c1.52923 (7)0.610892 (4)0.00030 (5)0.0253*
C4c1.35912 (7)0.599333 (4)0.01103 (5)0.0253*
C5c1.41278 (7)0.589878 (4)0.12620 (5)0.0253*
C6c1.21754 (7)0.579387 (4)0.13234 (5)0.0253*
C7c1.27335 (7)0.569816 (4)0.26790 (5)0.0253*
C8c1.07831 (7)0.559310 (4)0.27383 (5)0.0253*
C9c1.13479 (7)0.549703 (4)0.40893 (5)0.0253*
C10c0.94138 (7)0.539110 (4)0.41358 (5)0.0253*
C11c0.98996 (7)0.529906 (4)0.55456 (5)0.0253*
C12c0.80029 (8)0.519211 (4)0.55718 (5)0.0253*
H121a0.10462 (19)0.512921 (10)1.21922 (14)0.0506*
H122a0.11831 (19)0.505585 (9)1.04213 (18)0.0506*
H123a0.27101 (17)0.500013 (14)1.19656 (12)0.0506*
H111a0.52859 (19)0.518399 (8)1.18836 (18)0.0506*
H112a0.54037 (19)0.511188 (10)1.01056 (14)0.0506*
H101a0.25212 (19)0.526112 (8)0.90699 (18)0.0506*
H102a0.23823 (19)0.533284 (10)1.08504 (14)0.0506*
H91a0.66021 (19)0.538939 (8)1.05561 (18)0.0506*
H92a0.67595 (19)0.531665 (9)0.87834 (14)0.0506*
H81a0.38750 (19)0.546426 (8)0.77209 (18)0.0506*
H82a0.37110 (19)0.553686 (10)0.94930 (14)0.0506*
H71a0.79233 (19)0.559433 (9)0.92162 (18)0.0506*
H72a0.81116 (19)0.552021 (10)0.74539 (13)0.0506*
H61a0.52616 (19)0.566662 (8)0.63331 (18)0.0506*
H62a0.50005 (19)0.573959 (10)0.81017 (13)0.0506*
H51a0.91918 (19)0.580177 (9)0.79043 (19)0.0506*
H52a0.9509 (2)0.572558 (10)0.61611 (13)0.0506*
H41a0.66362 (18)0.586747 (9)0.49523 (18)0.0506*
H42a0.6320 (2)0.594372 (10)0.66951 (13)0.0506*
H31a1.0924 (2)0.592623 (10)0.48687 (12)0.0506*
H32a1.04443 (18)0.601146 (9)0.65255 (19)0.0506*
H21a0.7460 (2)0.613545 (9)0.50259 (12)0.0506*
H22a0.83246 (17)0.605808 (9)0.3367 (2)0.0506*
H111.20762 (16)0.644697 (9)0.4594 (2)0.0506*
H121.3597 (3)0.636386 (9)0.32050 (11)0.0506*
H181b1.36986 (18)0.846952 (10)0.06218 (14)0.0506*
H182b1.1027 (5)0.840592 (8)0.10736 (11)0.0506*
H183b1.26929 (16)0.846549 (10)0.2526 (2)0.0506*
H171b1.5659 (5)0.830145 (8)0.20928 (11)0.0506*
H172b1.29818 (18)0.823713 (10)0.24982 (14)0.0506*
H161b1.2408 (4)0.820674 (8)0.03766 (11)0.0506*
H162b1.51193 (18)0.826789 (10)0.07584 (14)0.0506*
H151b1.6907 (4)0.809628 (8)0.07870 (12)0.0506*
H152b1.41829 (19)0.803309 (10)0.10272 (13)0.0506*
H141b1.3946 (4)0.801156 (8)0.18992 (12)0.0506*
H142b1.6720 (2)0.806912 (10)0.20976 (13)0.0506*
H131b1.8308 (4)0.789231 (8)0.06743 (11)0.0506*
H132b1.55434 (19)0.783648 (9)0.03435 (14)0.0506*
H121b1.5091 (4)0.780407 (8)0.32099 (11)0.0506*
H122b1.78118 (19)0.786446 (10)0.35741 (14)0.0506*
H111b1.68099 (19)0.762946 (10)0.18182 (13)0.0506*
H112b1.9547 (4)0.769227 (8)0.20095 (12)0.0506*
H101b1.8359 (18)0.767161 (9)0.51840 (16)0.0506*
H91b1.8299 (10)0.745448 (8)0.5483 (2)0.0506*
H81b2.0583 (5)0.737285 (9)0.29589 (11)0.0506*
H82b1.84018 (16)0.744376 (9)0.1896 (2)0.0506*
H71b1.5445 (5)0.730984 (9)0.31464 (11)0.0506*
H72b1.76346 (16)0.723840 (9)0.4197 (2)0.0506*
H61b1.9305 (4)0.715880 (9)0.17544 (11)0.0506*
H62b1.72582 (16)0.723684 (9)0.0655 (2)0.0506*
H51b1.4098 (4)0.711028 (9)0.18183 (11)0.0506*
H52b1.61680 (16)0.703097 (9)0.2883 (2)0.0506*
H41b1.58305 (16)0.703506 (10)0.0661 (2)0.0506*
H42b1.7886 (4)0.695495 (9)0.04100 (11)0.0506*
H31b1.47220 (16)0.682777 (9)0.1551 (2)0.0506*
H32b1.2663 (4)0.690807 (9)0.04854 (11)0.0506*
H21b1.48350 (16)0.683616 (10)0.19803 (19)0.0506*
H22b1.6262 (3)0.673436 (10)0.07700 (11)0.0506*
H210.9670 (3)0.653953 (9)0.25996 (11)0.0506*
H121c0.6335 (3)0.522911 (9)0.57854 (11)0.0506*
H122c0.80416 (16)0.514723 (9)0.4488 (2)0.0506*
H123c0.83877 (16)0.512972 (11)0.64597 (15)0.0506*
H111c0.97988 (16)0.534670 (10)0.6609 (2)0.0506*
H112c1.1576 (4)0.526143 (9)0.53952 (11)0.0506*
H101c0.94823 (16)0.534312 (9)0.3075 (2)0.0506*
H102c0.7750 (3)0.543003 (9)0.42978 (11)0.0506*
H91c1.13414 (16)0.554195 (9)0.5172 (2)0.0506*
H92c1.3003 (3)0.545852 (9)0.38664 (11)0.0506*
H81c1.07706 (16)0.554797 (9)0.1656 (2)0.0506*
H82c0.9136 (3)0.563237 (9)0.29681 (11)0.0506*
H71c1.27409 (16)0.574351 (9)0.3758 (2)0.0506*
H72c1.4382 (3)0.565882 (9)0.24541 (11)0.0506*
H61c1.21652 (16)0.574849 (9)0.0244 (2)0.0506*
H62c1.0530 (3)0.583327 (9)0.15490 (11)0.0506*
H51c1.41206 (16)0.594505 (9)0.2335 (2)0.0506*
H52c1.5778 (3)0.585922 (9)0.10532 (11)0.0506*
H41c1.38577 (16)0.595036 (9)0.1196 (2)0.0506*
H42c1.1846 (4)0.602248 (9)0.00006 (11)0.0506*
H31c1.7036 (5)0.607891 (9)0.00200 (11)0.0506*
H32c1.48898 (16)0.615782 (10)0.10251 (19)0.0506*
H21c1.47591 (16)0.614253 (10)0.24945 (18)0.0506*
H22c1.6451 (3)0.625168 (10)0.16435 (11)0.0506*
H311.03410 (16)0.648672 (11)0.02324 (15)0.0506*
H320.9271 (3)0.636525 (10)0.08243 (11)0.0506*
Geometric parameters (Å, º) top
O1a—C1a1.3369 (9)O1c—C31.4748 (7)
O1a—C11.4747 (8)O1c—C1c1.3310 (8)
C1a—O1a1.3369 (9)C1c—O1c1.3310 (8)
C1a—C2a1.5050 (5)C1c—C2c1.5077 (6)
C1a—O2a1.2039 (17)C1c—O2c1.1997 (10)
C2a—C1a1.5050 (5)C2c—C1c1.5077 (6)
C2a—C3a1.5268 (6)C2c—C3c1.5307 (6)
C2a—H21a1.0008 (12)C2c—H21c0.9987 (14)
C2a—H22a1.0006 (17)C2c—H22c1.0009 (14)
O2a—C1a1.2039 (17)O2c—C1c1.1997 (10)
C3a—C2a1.5268 (6)C3c—C2c1.5307 (6)
C3a—C4a1.5258 (5)C3c—C4c1.5258 (6)
C3a—H31a0.9994 (11)C3c—H31c1.001 (3)
C3a—H32a1.0001 (15)C3c—H32c1.0001 (15)
C4a—C3a1.5258 (5)C4c—C3c1.5258 (6)
C4a—C5a1.5270 (6)C4c—C5c1.5251 (6)
C4a—H41a1.0003 (15)C4c—H41c0.9987 (17)
C4a—H42a1.0003 (11)C4c—H42c1.000 (2)
C5a—C4a1.5270 (6)C5c—C4c1.5251 (6)
C5a—C6a1.5261 (5)C5c—C6c1.5270 (6)
C5a—H51a1.0008 (15)C5c—H51c0.9986 (17)
C5a—H52a0.9998 (11)C5c—H52c0.9998 (17)
C6a—C5a1.5261 (5)C6c—C5c1.5270 (6)
C6a—C7a1.5275 (6)C6c—C7c1.5256 (6)
C6a—H61a1.0003 (15)C6c—H61c0.9984 (17)
C6a—H62a1.0000 (11)C6c—H62c0.9992 (17)
C7a—C6a1.5275 (6)C7c—C6c1.5256 (6)
C7a—C8a1.5226 (5)C7c—C8c1.5273 (6)
C7a—H71a1.0003 (14)C7c—H71c0.9984 (17)
C7a—H72a0.9988 (11)C7c—H72c1.0003 (17)
C8a—C7a1.5226 (5)C8c—C7c1.5273 (6)
C8a—C9a1.5222 (6)C8c—C9c1.5261 (6)
C8a—H81a0.9988 (14)C8c—H81c0.9993 (17)
C8a—H82a0.9993 (11)C8c—H82c0.9998 (17)
C9a—C8a1.5222 (6)C9c—C8c1.5261 (6)
C9a—C10a1.5241 (5)C9c—C10c1.5276 (6)
C9a—H91a0.9996 (14)C9c—H91c0.9988 (17)
C9a—H92a0.9996 (11)C9c—H92c0.9995 (18)
C10a—C9a1.5241 (5)C10c—C9c1.5276 (6)
C10a—C11a1.5254 (6)C10c—C11c1.5257 (6)
C10a—H101a1.0003 (14)C10c—H101c0.9986 (16)
C10a—H102a0.9995 (11)C10c—H102c0.9991 (18)
C11a—C10a1.5254 (6)C11c—C10c1.5257 (6)
C11a—C12a1.5235 (6)C11c—C12c1.5214 (6)
C11a—H111a0.9993 (14)C11c—H111c0.9986 (16)
C11a—H112a1.0003 (12)C11c—H112c0.9989 (19)
C12a—C11a1.5235 (6)C12c—C11c1.5214 (6)
C12a—H121a0.9994 (12)C12c—H121c0.9988 (18)
C12a—H122a1.0004 (14)C12c—H122c0.9990 (17)
C12a—H123a0.9997 (14)C12c—H123c0.9995 (13)
C1—O1a1.4747 (8)H121a—C12a0.9994 (12)
C1—C21.5014 (6)H122a—C12a1.0004 (14)
C1—H111.0023 (17)H123a—C12a0.9997 (14)
C1—H121.0003 (17)H111a—C11a0.9993 (14)
C2—C11.5014 (6)H112a—C11a1.0003 (12)
C2—O1b1.4775 (8)H101a—C10a1.0003 (14)
C2—C31.5028 (6)H102a—C10a0.9995 (11)
C2—H211.0012 (14)H91a—C9a0.9996 (14)
O1b—C21.4775 (8)H92a—C9a0.9996 (11)
O1b—C1b1.3366 (10)H81a—C8a0.9988 (14)
C1b—O1b1.3366 (10)H82a—C8a0.9993 (11)
C1b—C2b1.5070 (5)H71a—C7a1.0003 (14)
C1b—O2b1.2017 (14)H72a—C7a0.9988 (11)
C2b—C1b1.5070 (5)H61a—C6a1.0003 (15)
C2b—C3b1.5245 (6)H62a—C6a1.0000 (11)
C2b—H21b1.0009 (15)H51a—C5a1.0008 (15)
C2b—H22b0.9999 (14)H52a—C5a0.9998 (11)
O2b—C1b1.2017 (14)H41a—C4a1.0003 (15)
C3b—C2b1.5245 (6)H42a—C4a1.0003 (11)
C3b—C4b1.5255 (6)H31a—C3a0.9994 (11)
C3b—H31b1.0002 (15)H32a—C3a1.0001 (15)
C3b—H32b1.000 (2)H21a—C2a1.0008 (12)
C4b—C3b1.5255 (6)H22a—C2a1.0006 (17)
C4b—C5b1.5222 (6)H11—C11.0023 (17)
C4b—H41b0.9999 (16)H12—C11.0003 (17)
C4b—H42b1.000 (2)H181b—C18b0.9993 (12)
C5b—C4b1.5222 (6)H182b—C18b1.001 (3)
C5b—C6b1.5209 (6)H183b—C18b0.9984 (16)
C5b—H51b0.999 (2)H171b—C17b1.001 (2)
C5b—H52b0.9994 (15)H172b—C17b0.9994 (12)
C6b—C5b1.5209 (6)H161b—C16b1.001 (2)
C6b—C7b1.5230 (6)H162b—C16b0.9989 (11)
C6b—H61b0.999 (2)H151b—C15b1.000 (2)
C6b—H62b0.9991 (16)H152b—C15b0.9995 (11)
C7b—C6b1.5230 (6)H141b—C14b0.9999 (19)
C7b—C8b1.5212 (6)H142b—C14b0.9982 (11)
C7b—H71b0.999 (3)H131b—C13b1.000 (2)
C7b—H72b0.9996 (16)H132b—C13b0.9991 (11)
C8b—C7b1.5212 (6)H121b—C12b1.000 (2)
C8b—C9b1.5010 (7)H122b—C12b0.9988 (11)
C8b—H81b0.999 (3)H111b—C11b0.9999 (11)
C8b—H82b0.9984 (16)H112b—C11b1.0017 (19)
C9b—C8b1.5010 (7)H101b—C10b0.9998 (12)
C9b—C10b1.3294 (6)H91b—C9b1.000 (2)
C9b—H91b1.000 (2)H81b—C8b0.999 (3)
C10b—C9b1.3294 (6)H82b—C8b0.9984 (16)
C10b—C11b1.5035 (3)H71b—C7b0.999 (3)
C10b—H101b0.9998 (12)H72b—C7b0.9996 (16)
C11b—C10b1.5035 (3)H61b—C6b0.999 (2)
C11b—C12b1.5223 (3)H62b—C6b0.9991 (16)
C11b—H111b0.9999 (11)H51b—C5b0.999 (2)
C11b—H112b1.0017 (19)H52b—C5b0.9994 (15)
C12b—C11b1.5223 (3)H41b—C4b0.9999 (16)
C12b—C13b1.5310 (3)H42b—C4b1.000 (2)
C12b—H121b1.000 (2)H31b—C3b1.0002 (15)
C12b—H122b0.9988 (11)H32b—C3b1.000 (2)
C13b—C12b1.5310 (3)H21b—C2b1.0009 (15)
C13b—C14b1.5190 (3)H22b—C2b0.9999 (14)
C13b—H131b1.000 (2)H21—C21.0012 (14)
C13b—H132b0.9991 (11)H121c—C12c0.9988 (18)
C14b—C13b1.5190 (3)H122c—C12c0.9990 (17)
C14b—C15b1.5268 (3)H123c—C12c0.9995 (13)
C14b—H141b0.9999 (19)H111c—C11c0.9986 (16)
C14b—H142b0.9982 (11)H112c—C11c0.9989 (19)
C15b—C14b1.5268 (3)H101c—C10c0.9986 (16)
C15b—C16b1.5275 (3)H102c—C10c0.9991 (18)
C15b—H151b1.000 (2)H91c—C9c0.9988 (17)
C15b—H152b0.9995 (11)H92c—C9c0.9995 (18)
C16b—C15b1.5275 (3)H81c—C8c0.9993 (17)
C16b—C17b1.5229 (4)H82c—C8c0.9998 (17)
C16b—H161b1.001 (2)H71c—C7c0.9984 (17)
C16b—H162b0.9989 (11)H72c—C7c1.0003 (17)
C17b—C16b1.5229 (4)H61c—C6c0.9984 (17)
C17b—C18b1.5245 (4)H62c—C6c0.9992 (17)
C17b—H171b1.001 (2)H51c—C5c0.9986 (17)
C17b—H172b0.9994 (12)H52c—C5c0.9998 (17)
C18b—C17b1.5245 (4)H41c—C4c0.9987 (17)
C18b—H181b0.9993 (12)H42c—C4c1.000 (2)
C18b—H182b1.001 (3)H31c—C3c1.001 (3)
C18b—H183b0.9984 (16)H32c—C3c1.0001 (15)
C3—C21.5028 (6)H21c—C2c0.9987 (14)
C3—O1c1.4748 (7)H22c—C2c1.0009 (14)
C3—H311.0003 (13)H31—C31.0003 (13)
C3—H320.9996 (13)H32—C30.9996 (13)
C1a—O1a—C1117.00 (3)C8b—C9b—H91b118.18 (8)
O1a—C1a—C2a111.00 (3)C10b—C9b—H91b118.18 (8)
O1a—C1a—O2a124.50 (5)C9b—C10b—C11b123.66 (3)
C2a—C1a—O2a124.50 (5)C9b—C10b—H101b118.17 (8)
C1a—C2a—C3a109.98 (3)C11b—C10b—H101b118.16 (9)
C1a—C2a—H21a109.37 (7)C10b—C11b—C12b110.06 (2)
C1a—C2a—H22a109.37 (8)C10b—C11b—H111b109.35 (6)
C3a—C2a—H21a109.37 (7)C10b—C11b—H112b109.35 (7)
C3a—C2a—H22a109.36 (7)C12b—C11b—H111b109.36 (6)
H21a—C2a—H22a109.37 (9)C12b—C11b—H112b109.36 (5)
C2a—C3a—C4a109.99 (3)H111b—C11b—H112b109.35 (9)
C2a—C3a—H31a109.37 (7)C11b—C12b—C13b109.93 (2)
C2a—C3a—H32a109.37 (7)C11b—C12b—H121b109.38 (5)
C4a—C3a—H31a109.37 (7)C11b—C12b—H122b109.38 (6)
C4a—C3a—H32a109.37 (8)C13b—C12b—H121b109.38 (7)
H31a—C3a—H32a109.37 (9)C13b—C12b—H122b109.38 (6)
C3a—C4a—C5a109.98 (3)H121b—C12b—H122b109.38 (9)
C3a—C4a—H41a109.37 (8)C12b—C13b—C14b110.02 (2)
C3a—C4a—H42a109.37 (7)C12b—C13b—H131b109.36 (7)
C5a—C4a—H41a109.37 (7)C12b—C13b—H132b109.36 (6)
C5a—C4a—H42a109.37 (7)C14b—C13b—H131b109.36 (5)
H41a—C4a—H42a109.37 (9)C14b—C13b—H132b109.36 (6)
C4a—C5a—C6a109.98 (3)H131b—C13b—H132b109.36 (9)
C4a—C5a—H51a109.37 (7)C13b—C14b—C15b109.96 (2)
C4a—C5a—H52a109.37 (7)C13b—C14b—H141b109.37 (5)
C6a—C5a—H51a109.37 (8)C13b—C14b—H142b109.37 (6)
C6a—C5a—H52a109.37 (7)C15b—C14b—H141b109.37 (7)
H51a—C5a—H52a109.37 (9)C15b—C14b—H142b109.37 (6)
C5a—C6a—C7a109.98 (3)H141b—C14b—H142b109.38 (9)
C5a—C6a—H61a109.37 (8)C14b—C15b—C16b109.99 (2)
C5a—C6a—H62a109.37 (7)C14b—C15b—H151b109.37 (7)
C7a—C6a—H61a109.37 (6)C14b—C15b—H152b109.36 (6)
C7a—C6a—H62a109.37 (7)C16b—C15b—H151b109.37 (5)
H61a—C6a—H62a109.37 (9)C16b—C15b—H152b109.37 (6)
C6a—C7a—C8a109.98 (3)H151b—C15b—H152b109.37 (9)
C6a—C7a—H71a109.37 (6)C15b—C16b—C17b109.98 (2)
C6a—C7a—H72a109.37 (7)C15b—C16b—H161b109.37 (5)
C8a—C7a—H71a109.37 (8)C15b—C16b—H162b109.37 (6)
C8a—C7a—H72a109.37 (7)C17b—C16b—H161b109.37 (7)
H71a—C7a—H72a109.37 (9)C17b—C16b—H162b109.37 (6)
C7a—C8a—C9a109.98 (3)H161b—C16b—H162b109.37 (9)
C7a—C8a—H81a109.37 (8)C16b—C17b—C18b109.98 (3)
C7a—C8a—H82a109.37 (7)C16b—C17b—H171b109.37 (7)
C9a—C8a—H81a109.37 (6)C16b—C17b—H172b109.37 (6)
C9a—C8a—H82a109.37 (7)C18b—C17b—H171b109.37 (6)
H81a—C8a—H82a109.37 (9)C18b—C17b—H172b109.37 (6)
C8a—C9a—C10a109.98 (3)H171b—C17b—H172b109.37 (9)
C8a—C9a—H91a109.37 (6)C17b—C18b—H181b109.47 (6)
C8a—C9a—H92a109.37 (7)C17b—C18b—H182b109.48 (6)
C10a—C9a—H91a109.37 (8)C17b—C18b—H183b109.47 (7)
C10a—C9a—H92a109.37 (7)H181b—C18b—H182b109.47 (9)
H91a—C9a—H92a109.37 (9)H181b—C18b—H183b109.47 (9)
C9a—C10a—C11a109.98 (3)H182b—C18b—H183b109.47 (9)
C9a—C10a—H101a109.37 (8)C2—C3—O1c109.99 (4)
C9a—C10a—H102a109.36 (7)C2—C3—H31109.37 (8)
C11a—C10a—H101a109.37 (6)C2—C3—H32109.37 (6)
C11a—C10a—H102a109.37 (7)O1c—C3—H31109.37 (7)
H101a—C10a—H102a109.37 (9)O1c—C3—H32109.37 (8)
C10a—C11a—C12a109.98 (3)H31—C3—H32109.37 (9)
C10a—C11a—H111a109.37 (7)C3—O1c—C1c116.99 (4)
C10a—C11a—H112a109.37 (7)O1c—C1c—C2c110.97 (3)
C12a—C11a—H111a109.37 (8)O1c—C1c—O2c124.46 (5)
C12a—C11a—H112a109.37 (7)C2c—C1c—O2c124.47 (5)
H111a—C11a—H112a109.37 (9)C1c—C2c—C3c110.00 (3)
C11a—C12a—H121a109.48 (7)C1c—C2c—H21c109.37 (6)
C11a—C12a—H122a109.47 (8)C1c—C2c—H22c109.37 (8)
C11a—C12a—H123a109.47 (7)C3c—C2c—H21c109.37 (8)
H121a—C12a—H122a109.47 (9)C3c—C2c—H22c109.37 (7)
H121a—C12a—H123a109.47 (9)H21c—C2c—H22c109.37 (8)
H122a—C12a—H123a109.47 (9)C2c—C3c—C4c109.99 (3)
O1a—C1—C2109.98 (4)C2c—C3c—H31c109.37 (6)
O1a—C1—H11109.37 (8)C2c—C3c—H32c109.37 (8)
O1a—C1—H12109.37 (7)C4c—C3c—H31c109.37 (8)
C2—C1—H11109.37 (8)C4c—C3c—H32c109.37 (6)
C2—C1—H12109.37 (6)H31c—C3c—H32c109.37 (8)
H11—C1—H12109.37 (9)C3c—C4c—C5c109.99 (3)
C1—C2—O1b110.00 (4)C3c—C4c—H41c109.37 (6)
C1—C2—C3110.00 (3)C3c—C4c—H42c109.37 (8)
C1—C2—H21109.44 (7)C5c—C4c—H41c109.36 (8)
O1b—C2—C3108.51 (5)C5c—C4c—H42c109.37 (6)
O1b—C2—H21109.44 (7)H41c—C4c—H42c109.37 (9)
C3—C2—H21109.44 (7)C4c—C5c—C6c109.98 (3)
C2—O1b—C1b117.00 (4)C4c—C5c—H51c109.37 (8)
O1b—C1b—C2b111.00 (3)C4c—C5c—H52c109.37 (6)
O1b—C1b—O2b124.50 (5)C6c—C5c—H51c109.37 (7)
C2b—C1b—O2b124.50 (5)C6c—C5c—H52c109.37 (8)
C1b—C2b—C3b109.98 (3)H51c—C5c—H52c109.37 (9)
C1b—C2b—H21b109.37 (7)C5c—C6c—C7c109.99 (3)
C1b—C2b—H22b109.37 (8)C5c—C6c—H61c109.37 (7)
C3b—C2b—H21b109.37 (8)C5c—C6c—H62c109.37 (7)
C3b—C2b—H22b109.37 (6)C7c—C6c—H61c109.37 (8)
H21b—C2b—H22b109.37 (8)C7c—C6c—H62c109.37 (6)
C2b—C3b—C4b109.99 (3)H61c—C6c—H62c109.37 (9)
C2b—C3b—H31b109.37 (8)C6c—C7c—C8c109.98 (3)
C2b—C3b—H32b109.37 (6)C6c—C7c—H71c109.37 (8)
C4b—C3b—H31b109.37 (6)C6c—C7c—H72c109.37 (6)
C4b—C3b—H32b109.37 (8)C8c—C7c—H71c109.37 (7)
H31b—C3b—H32b109.37 (8)C8c—C7c—H72c109.37 (8)
C3b—C4b—C5b109.97 (3)H71c—C7c—H72c109.37 (9)
C3b—C4b—H41b109.37 (6)C7c—C8c—C9c109.98 (3)
C3b—C4b—H42b109.37 (8)C7c—C8c—H81c109.37 (7)
C5b—C4b—H41b109.37 (8)C7c—C8c—H82c109.37 (7)
C5b—C4b—H42b109.37 (6)C9c—C8c—H81c109.37 (8)
H41b—C4b—H42b109.37 (8)C9c—C8c—H82c109.37 (6)
C4b—C5b—C6b110.00 (3)H81c—C8c—H82c109.37 (9)
C4b—C5b—H51b109.36 (6)C8c—C9c—C10c109.99 (3)
C4b—C5b—H52b109.37 (8)C8c—C9c—H91c109.37 (8)
C6b—C5b—H51b109.36 (8)C8c—C9c—H92c109.37 (6)
C6b—C5b—H52b109.36 (6)C10c—C9c—H91c109.37 (7)
H51b—C5b—H52b109.37 (8)C10c—C9c—H92c109.37 (8)
C5b—C6b—C7b109.96 (3)H91c—C9c—H92c109.37 (9)
C5b—C6b—H61b109.37 (8)C9c—C10c—C11c109.98 (3)
C5b—C6b—H62b109.37 (6)C9c—C10c—H101c109.37 (7)
C7b—C6b—H61b109.37 (6)C9c—C10c—H102c109.37 (8)
C7b—C6b—H62b109.38 (8)C11c—C10c—H101c109.37 (8)
H61b—C6b—H62b109.37 (8)C11c—C10c—H102c109.37 (6)
C6b—C7b—C8b110.00 (3)H101c—C10c—H102c109.37 (8)
C6b—C7b—H71b109.37 (6)C10c—C11c—C12c109.99 (3)
C6b—C7b—H72b109.37 (8)C10c—C11c—H111c109.37 (8)
C8b—C7b—H71b109.36 (8)C10c—C11c—H112c109.37 (6)
C8b—C7b—H72b109.37 (6)C12c—C11c—H111c109.37 (7)
H71b—C7b—H72b109.37 (8)C12c—C11c—H112c109.37 (8)
C7b—C8b—C9b109.97 (4)H111c—C11c—H112c109.37 (9)
C7b—C8b—H81b109.37 (8)C11c—C12c—H121c109.47 (8)
C7b—C8b—H82b109.38 (6)C11c—C12c—H122c109.47 (7)
C9b—C8b—H81b109.37 (7)C11c—C12c—H123c109.47 (7)
C9b—C8b—H82b109.37 (8)H121c—C12c—H122c109.47 (9)
H81b—C8b—H82b109.37 (9)H121c—C12c—H123c109.47 (8)
C8b—C9b—C10b123.65 (5)H122c—C12c—H123c109.47 (10)
 

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