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The crystal structures of the
-2, the β′-3 and the β
2-3 polymorphs of 1,3-dilauroyl-2-oleoylglycerol have been solved from powder diffraction data. The packing of the β
2-3 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
CCDC references: 718189; 718190; 718191
For all compounds, program(s) used to refine structure: GSAS.
(I) 1,3-dilauroyl-2-oleoylglycerol
top
Crystal data top
C45H84O6 | V = 2328.9 (3) Å3 |
Mr = 721.2 | Z = 2 |
Triclinic, P1 | Dx = 1.028 Mg m−3 |
Hall symbol: -P 1 | Melting point: 287.5 K |
a = 12.0497 (7) Å | Synchrotron radiation, λ = 0.4093 Å |
b = 36.592 (3) Å | T = 243 K |
c = 5.4266 (2) Å | Particle 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 ESRF | Data collection mode: transmission |
Specimen mounting: glass capillary | Scan method: step |
Refinement top
Least-squares matrix: full | 467 parameters |
Rp = 0.104 | 422 restraints |
Rwp = 0.142 | H-atom parameters constrained |
Rexp = 0.065 | (Δ/σ)max = 0.27 |
R(F2) = 0.13953 | Background 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 1.0 | Preferred 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 | x | y | z | Uiso*/Ueq | |
O1a | 0.79386 (4) | 0.519627 (18) | 0.37130 (13) | 0.0253* | |
C1a | 0.86529 (5) | 0.49645 (2) | 0.26128 (17) | 0.0253* | |
C2a | 0.80383 (6) | 0.46587 (2) | 0.10550 (16) | 0.0253* | |
O2a | 0.96580 (5) | 0.49903 (3) | 0.2907 (3) | 0.0253* | |
C3a | 0.88937 (4) | 0.436138 (17) | 0.02179 (12) | 0.0253* | |
C4a | 0.82727 (4) | 0.403966 (17) | −0.12116 (12) | 0.0253* | |
C5a | 0.91016 (4) | 0.376702 (17) | −0.23385 (12) | 0.0253* | |
C6a | 0.84899 (4) | 0.343872 (17) | −0.36740 (12) | 0.0253* | |
C7a | 0.92973 (4) | 0.317808 (17) | −0.49425 (12) | 0.0253* | |
C8a | 0.86918 (4) | 0.284451 (17) | −0.62224 (12) | 0.0253* | |
C9a | 0.94900 (4) | 0.258803 (17) | −0.75431 (12) | 0.0253* | |
C10a | 0.88945 (4) | 0.224929 (17) | −0.87605 (12) | 0.0253* | |
C11a | 0.97272 (4) | 0.197589 (17) | −0.98820 (12) | 0.0253* | |
C12a | 0.91056 (5) | 0.165445 (17) | −1.13227 (11) | 0.0253* | |
C1 | 0.77934 (4) | 0.558122 (15) | 0.30080 (9) | 0.0253* | |
C2 | 0.70420 (4) | 0.580785 (13) | 0.45564 (10) | 0.0253* | |
O1b | 0.77231 (8) | 0.60535 (3) | 0.64411 (9) | 0.0253* | |
C1b | 0.75785 (7) | 0.641200 (11) | 0.60883 (8) | 0.0253* | |
C2b | 0.80612 (6) | 0.663412 (15) | 0.84364 (8) | 0.0253* | |
O2b | 0.70840 (13) | 0.654007 (19) | 0.4177 (7) | 0.0253* | |
C3b | 0.75666 (5) | 0.703085 (16) | 0.82987 (8) | 0.0253* | |
C4b | 0.80133 (5) | 0.725298 (16) | 1.07421 (8) | 0.0253* | |
C5b | 0.74869 (5) | 0.764882 (16) | 1.06361 (8) | 0.0253* | |
C6b | 0.79264 (5) | 0.787002 (16) | 1.30843 (8) | 0.0253* | |
C7b | 0.74232 (5) | 0.826619 (16) | 1.29560 (8) | 0.0253* | |
C8b | 0.79300 (5) | 0.849373 (16) | 1.53214 (9) | 0.0253* | |
C9b | 0.73240 (7) | 0.88702 (2) | 1.53610 (19) | 0.0253* | |
C10b | 0.78219 (6) | 0.91597 (2) | 1.65564 (17) | 0.0253* | |
C11b | 0.90814 (5) | 0.915237 (16) | 1.74712 (9) | 0.0253* | |
C12b | 0.95465 (5) | 0.947269 (15) | 1.65164 (8) | 0.0253* | |
C13b | 1.08104 (5) | 0.948207 (15) | 1.76039 (8) | 0.0253* | |
C14b | 1.12731 (5) | 0.980564 (15) | 1.66697 (8) | 0.0253* | |
C15b | 1.25257 (5) | 0.982232 (15) | 1.78195 (8) | 0.0253* | |
C16b | 1.29871 (5) | 1.014805 (15) | 1.68956 (8) | 0.0253* | |
C17b | 1.42564 (5) | 1.015256 (15) | 1.79313 (9) | 0.0253* | |
C18b | 1.47196 (5) | 1.047562 (17) | 1.69855 (10) | 0.0253* | |
C3 | 0.64758 (5) | 0.556035 (16) | 0.59216 (8) | 0.0253* | |
O1c | 0.52261 (12) | 0.563111 (17) | 0.52525 (8) | 0.0253* | |
C1c | 0.46312 (4) | 0.559280 (13) | 0.70535 (9) | 0.0253* | |
C2c | 0.38835 (4) | 0.593623 (17) | 0.74752 (10) | 0.0253* | |
O2c | 0.46461 (8) | 0.53142 (4) | 0.8084 (4) | 0.0253* | |
C3c | 0.46082 (4) | 0.625878 (17) | 0.83751 (12) | 0.0253* | |
C4c | 0.39612 (4) | 0.655462 (17) | 0.98205 (12) | 0.0253* | |
C5c | 0.47076 (4) | 0.686921 (17) | 1.08255 (12) | 0.0253* | |
C6c | 0.40462 (4) | 0.717198 (17) | 1.21745 (12) | 0.0253* | |
C7c | 0.47862 (4) | 0.749080 (17) | 1.31287 (12) | 0.0253* | |
C8c | 0.41294 (4) | 0.779206 (17) | 1.44911 (12) | 0.0253* | |
C9c | 0.48675 (4) | 0.811098 (17) | 1.54351 (12) | 0.0253* | |
C10c | 0.42052 (4) | 0.841473 (17) | 1.67755 (12) | 0.0253* | |
C11c | 0.49361 (4) | 0.873581 (17) | 1.76817 (12) | 0.0253* | |
C12c | 0.42835 (5) | 0.903570 (17) | 1.90620 (11) | 0.0253* | |
H121a | 0.87627 (14) | 0.15252 (4) | −1.0142 (3) | 0.0506* | |
H122a | 0.84924 (10) | 0.17488 (4) | −1.2695 (4) | 0.0506* | |
H123a | 0.96548 (11) | 0.14786 (4) | −1.2074 (2) | 0.0506* | |
H111a | 1.03341 (10) | 0.18813 (3) | −0.8494 (4) | 0.0506* | |
H112a | 1.00812 (14) | 0.21021 (4) | −1.1058 (3) | 0.0506* | |
H101a | 0.82479 (10) | 0.23249 (3) | −1.0125 (3) | 0.0506* | |
H102a | 0.85982 (13) | 0.21304 (4) | −0.7459 (4) | 0.0506* | |
H91a | 1.01773 (11) | 0.25101 (3) | −0.6287 (3) | 0.0506* | |
H92a | 0.97246 (12) | 0.27199 (4) | −0.8873 (4) | 0.0506* | |
H81a | 0.80139 (11) | 0.29281 (3) | −0.7488 (3) | 0.0506* | |
H82a | 0.84401 (13) | 0.27106 (4) | −0.4928 (4) | 0.0506* | |
H71a | 0.95652 (13) | 0.33089 (4) | −0.6233 (4) | 0.0506* | |
H72a | 0.99644 (11) | 0.30950 (3) | −0.3649 (3) | 0.0506* | |
H61a | 0.78326 (10) | 0.35268 (3) | −0.4974 (3) | 0.0506* | |
H62a | 0.82068 (13) | 0.33062 (4) | −0.2418 (4) | 0.0506* | |
H51a | 0.97282 (10) | 0.36807 (3) | −0.0964 (4) | 0.0506* | |
H52a | 0.94283 (14) | 0.38905 (4) | −0.3577 (3) | 0.0506* | |
H41a | 0.76617 (10) | 0.41339 (4) | −0.2597 (4) | 0.0506* | |
H42a | 0.79234 (14) | 0.39137 (4) | −0.0030 (3) | 0.0506* | |
H31a | 0.93287 (16) | 0.44675 (4) | −0.0908 (3) | 0.0506* | |
H32a | 0.94339 (10) | 0.42724 (3) | 0.1736 (4) | 0.0506* | |
H21a | 0.75674 (17) | 0.45483 (4) | 0.2086 (3) | 0.0506* | |
H22a | 0.75296 (10) | 0.47598 (4) | −0.0470 (5) | 0.0506* | |
H11 | 0.8553 (3) | 0.56845 (4) | 0.3316 (2) | 0.0506* | |
H12 | 0.74400 (9) | 0.55885 (3) | 0.1184 (4) | 0.0506* | |
H181b | 1.46182 (10) | 1.04457 (3) | 1.5107 (4) | 0.0506* | |
H182b | 1.42998 (10) | 1.07097 (6) | 1.7490 (2) | 0.0506* | |
H183b | 1.55453 (18) | 1.04835 (3) | 1.7737 (2) | 0.0506* | |
H171b | 1.46539 (10) | 0.99177 (6) | 1.7359 (2) | 0.0506* | |
H172b | 1.43925 (9) | 1.01765 (3) | 1.9814 (4) | 0.0506* | |
H161b | 1.25886 (10) | 1.03818 (6) | 1.7483 (2) | 0.0506* | |
H162b | 1.28502 (9) | 1.01268 (3) | 1.5011 (4) | 0.0506* | |
H151b | 1.29541 (10) | 0.95893 (6) | 1.7314 (2) | 0.0506* | |
H152b | 1.26234 (9) | 0.98508 (3) | 1.9698 (4) | 0.0506* | |
H141b | 1.08461 (10) | 1.00390 (6) | 1.7166 (2) | 0.0506* | |
H142b | 1.11761 (9) | 0.97756 (3) | 1.4792 (4) | 0.0506* | |
H131b | 1.09298 (9) | 0.95080 (3) | 1.9486 (4) | 0.0506* | |
H132b | 1.12213 (10) | 0.92476 (6) | 1.7060 (2) | 0.0506* | |
H121b | 0.91377 (10) | 0.97079 (6) | 1.7043 (2) | 0.0506* | |
H122b | 0.94281 (9) | 0.94440 (3) | 1.4636 (4) | 0.0506* | |
H111b | 0.92516 (9) | 0.91710 (3) | 1.9356 (4) | 0.0506* | |
H112b | 0.94485 (10) | 0.89164 (6) | 1.6836 (2) | 0.0506* | |
H101b | 0.73644 (10) | 0.94019 (6) | 1.6581 (8) | 0.0506* | |
H91b | 0.6485 (3) | 0.88947 (3) | 1.4739 (7) | 0.0506* | |
H81b | 0.78505 (11) | 0.83698 (4) | 1.6841 (6) | 0.0506* | |
H82b | 0.8753 (4) | 0.85152 (3) | 1.5343 (2) | 0.0506* | |
H71b | 0.6582 (3) | 0.82731 (3) | 1.2814 (2) | 0.0506* | |
H72b | 0.75958 (11) | 0.83711 (4) | 1.1445 (5) | 0.0506* | |
H61b | 0.8771 (2) | 0.78648 (3) | 1.3356 (2) | 0.0506* | |
H62b | 0.77044 (12) | 0.77592 (4) | 1.4518 (4) | 0.0506* | |
H51b | 0.6642 (3) | 0.76493 (3) | 1.0383 (2) | 0.0506* | |
H52b | 0.76932 (12) | 0.77629 (4) | 0.9198 (4) | 0.0506* | |
H41b | 0.78112 (12) | 0.71393 (4) | 1.2190 (4) | 0.0506* | |
H42b | 0.8860 (3) | 0.72524 (3) | 1.0983 (2) | 0.0506* | |
H31b | 0.77902 (12) | 0.71398 (4) | 0.6857 (4) | 0.0506* | |
H32b | 0.6721 (2) | 0.70381 (3) | 0.8031 (2) | 0.0506* | |
H21b | 0.8906 (3) | 0.66257 (3) | 0.8619 (2) | 0.0506* | |
H22b | 0.78701 (12) | 0.65291 (4) | 0.9927 (5) | 0.0506* | |
H21 | 0.64497 (10) | 0.59583 (4) | 0.3429 (3) | 0.0506* | |
H121c | 0.42181 (10) | 0.92692 (6) | 1.8201 (4) | 0.0506* | |
H122c | 0.46959 (10) | 0.90752 (3) | 2.0840 (3) | 0.0506* | |
H123c | 0.3507 (6) | 0.89595 (3) | 1.9052 (2) | 0.0506* | |
H111c | 0.51452 (12) | 0.88375 (4) | 1.6200 (4) | 0.0506* | |
H112c | 0.56424 (11) | 0.86479 (3) | 1.8849 (3) | 0.0506* | |
H101c | 0.39837 (12) | 0.83160 (4) | 1.8255 (4) | 0.0506* | |
H102c | 0.35050 (11) | 0.85018 (3) | 1.5582 (3) | 0.0506* | |
H91c | 0.50998 (12) | 0.82108 (4) | 1.3971 (4) | 0.0506* | |
H92c | 0.55606 (11) | 0.80213 (3) | 1.6636 (3) | 0.0506* | |
H81c | 0.39043 (12) | 0.76905 (4) | 1.5956 (4) | 0.0506* | |
H82c | 0.34325 (11) | 0.78823 (3) | 1.3305 (3) | 0.0506* | |
H71c | 0.50136 (12) | 0.75925 (4) | 1.1670 (4) | 0.0506* | |
H72c | 0.54821 (11) | 0.73999 (3) | 1.4317 (3) | 0.0506* | |
H61c | 0.33528 (11) | 0.72625 (4) | 1.0977 (3) | 0.0506* | |
H62c | 0.38142 (12) | 0.70712 (4) | 1.3634 (4) | 0.0506* | |
H51c | 0.49547 (12) | 0.69714 (4) | 0.9391 (4) | 0.0506* | |
H52c | 0.53914 (11) | 0.67749 (3) | 1.2034 (3) | 0.0506* | |
H41c | 0.32614 (11) | 0.66510 (4) | 0.8667 (3) | 0.0506* | |
H42c | 0.37405 (12) | 0.64453 (4) | 1.1264 (4) | 0.0506* | |
H31c | 0.53263 (11) | 0.61708 (3) | 0.9506 (3) | 0.0506* | |
H32c | 0.47971 (12) | 0.63651 (4) | 0.6885 (5) | 0.0506* | |
H21c | 0.33542 (10) | 0.59914 (3) | 0.5858 (4) | 0.0506* | |
H22c | 0.34321 (14) | 0.58977 (3) | 0.8777 (3) | 0.0506* | |
H31 | 0.67291 (9) | 0.56092 (3) | 0.7779 (3) | 0.0506* | |
H32 | 0.66941 (9) | 0.52973 (10) | 0.5430 (2) | 0.0506* | |
Geometric parameters (Å, º) top
O1a—C1a | 1.3399 (8) | O1c—C3 | 1.4807 (15) |
O1a—C1 | 1.4772 (9) | O1c—C1c | 1.3453 (12) |
C1a—O1a | 1.3399 (8) | C1c—O1c | 1.3453 (12) |
C1a—C2a | 1.5023 (11) | C1c—C2c | 1.5042 (7) |
C1a—O2a | 1.2013 (10) | C1c—O2c | 1.2018 (18) |
C2a—C1a | 1.5023 (11) | C2c—C1c | 1.5042 (7) |
C2a—C3a | 1.5303 (9) | C2c—C3c | 1.5224 (8) |
C2a—H21a | 1.004 (2) | C2c—H21c | 1.0009 (19) |
C2a—H22a | 1.003 (2) | C2c—H22c | 0.9997 (19) |
O2a—C1a | 1.2013 (10) | O2c—C1c | 1.2018 (18) |
C3a—C2a | 1.5303 (9) | C3c—C2c | 1.5224 (8) |
C3a—C4a | 1.5241 (8) | C3c—C4c | 1.5269 (8) |
C3a—H31a | 1.003 (2) | C3c—H31c | 0.9999 (14) |
C3a—H32a | 1.0013 (19) | C3c—H32c | 1.001 (2) |
C4a—C3a | 1.5241 (8) | C4c—C3c | 1.5269 (8) |
C4a—C5a | 1.5218 (8) | C4c—C5c | 1.5236 (8) |
C4a—H41a | 1.0020 (16) | C4c—H41c | 1.0000 (14) |
C4a—H42a | 0.998 (2) | C4c—H42c | 1.001 (2) |
C5a—C4a | 1.5218 (8) | C5c—C4c | 1.5236 (8) |
C5a—C6a | 1.5211 (8) | C5c—C6c | 1.5242 (8) |
C5a—H51a | 0.9995 (15) | C5c—H51c | 0.999 (2) |
C5a—H52a | 1.001 (2) | C5c—H52c | 0.9996 (14) |
C6a—C5a | 1.5211 (8) | C6c—C5c | 1.5242 (8) |
C6a—C7a | 1.5190 (8) | C6c—C7c | 1.5267 (8) |
C6a—H61a | 0.9992 (14) | C6c—H61c | 1.0001 (14) |
C6a—H62a | 0.999 (2) | C6c—H62c | 1.000 (2) |
C7a—C6a | 1.5190 (8) | C7c—C6c | 1.5267 (8) |
C7a—C8a | 1.5240 (8) | C7c—C8c | 1.5214 (8) |
C7a—H71a | 1.000 (2) | C7c—H71c | 0.998 (2) |
C7a—H72a | 0.9991 (14) | C7c—H72c | 0.9999 (14) |
C8a—C7a | 1.5240 (8) | C8c—C7c | 1.5214 (8) |
C8a—C9a | 1.5188 (8) | C8c—C9c | 1.5247 (8) |
C8a—H81a | 0.9994 (14) | C8c—H81c | 1.000 (2) |
C8a—H82a | 0.999 (2) | C8c—H82c | 0.9993 (14) |
C9a—C8a | 1.5188 (8) | C9c—C8c | 1.5247 (8) |
C9a—C10a | 1.5243 (8) | C9c—C10c | 1.5246 (8) |
C9a—H91a | 0.9984 (14) | C9c—H91c | 1.001 (2) |
C9a—H92a | 1.000 (2) | C9c—H92c | 0.9997 (14) |
C10a—C9a | 1.5243 (8) | C10c—C9c | 1.5246 (8) |
C10a—C11a | 1.5251 (8) | C10c—C11c | 1.5229 (8) |
C10a—H101a | 0.9989 (15) | C10c—H101c | 1.000 (2) |
C10a—H102a | 0.999 (2) | C10c—H102c | 1.0006 (14) |
C11a—C10a | 1.5251 (8) | C11c—C10c | 1.5229 (8) |
C11a—C12a | 1.5258 (8) | C11c—C12c | 1.5206 (8) |
C11a—H111a | 1.0006 (16) | C11c—H111c | 1.000 (2) |
C11a—H112a | 1.000 (2) | C11c—H112c | 0.9995 (14) |
C12a—C11a | 1.5258 (8) | C12c—C11c | 1.5206 (8) |
C12a—H121a | 1.000 (2) | C12c—H121c | 0.999 (2) |
C12a—H122a | 0.9991 (16) | C12c—H122c | 0.9987 (16) |
C12a—H123a | 0.9997 (15) | C12c—H123c | 1.000 (7) |
C1—O1a | 1.4772 (9) | H121a—C12a | 1.000 (2) |
C1—C2 | 1.5011 (7) | H122a—C12a | 0.9991 (16) |
C1—H11 | 1.001 (4) | H123a—C12a | 0.9997 (15) |
C1—H12 | 0.999 (2) | H111a—C11a | 1.0006 (16) |
C2—C1 | 1.5011 (7) | H112a—C11a | 1.000 (2) |
C2—O1b | 1.4738 (10) | H101a—C10a | 0.9989 (15) |
C2—C3 | 1.5062 (8) | H102a—C10a | 0.999 (2) |
C2—H21 | 0.9991 (15) | H91a—C9a | 0.9984 (14) |
O1b—C2 | 1.4738 (10) | H92a—C9a | 1.000 (2) |
O1b—C1b | 1.3325 (12) | H81a—C8a | 0.9994 (14) |
C1b—O1b | 1.3325 (12) | H82a—C8a | 0.999 (2) |
C1b—C2b | 1.4953 (6) | H71a—C7a | 1.000 (2) |
C1b—O2b | 1.199 (3) | H72a—C7a | 0.9991 (14) |
C2b—C1b | 1.4953 (6) | H61a—C6a | 0.9992 (14) |
C2b—C3b | 1.5189 (8) | H62a—C6a | 0.999 (2) |
C2b—H21b | 1.001 (3) | H51a—C5a | 0.9995 (15) |
C2b—H22b | 1.000 (2) | H52a—C5a | 1.001 (2) |
O2b—C1b | 1.199 (3) | H41a—C4a | 1.0020 (16) |
C3b—C2b | 1.5189 (8) | H42a—C4a | 0.998 (2) |
C3b—C4b | 1.5228 (7) | H31a—C3a | 1.003 (2) |
C3b—H31b | 1.001 (2) | H32a—C3a | 1.0013 (19) |
C3b—H32b | 0.998 (3) | H21a—C2a | 1.004 (2) |
C4b—C3b | 1.5228 (7) | H22a—C2a | 1.003 (2) |
C4b—C5b | 1.5268 (8) | H11—C1 | 1.001 (4) |
C4b—H41b | 1.001 (2) | H12—C1 | 0.999 (2) |
C4b—H42b | 1.002 (3) | H181b—C18b | 1.000 (2) |
C5b—C4b | 1.5268 (8) | H182b—C18b | 0.999 (2) |
C5b—C6b | 1.5211 (7) | H183b—C18b | 1.000 (2) |
C5b—H51b | 1.000 (3) | H171b—C17b | 1.0000 (19) |
C5b—H52b | 0.999 (2) | H172b—C17b | 1.000 (2) |
C6b—C5b | 1.5211 (7) | H161b—C16b | 1.0000 (19) |
C6b—C7b | 1.5198 (8) | H162b—C16b | 1.001 (2) |
C6b—H61b | 0.998 (3) | H151b—C15b | 1.0007 (19) |
C6b—H62b | 1.000 (2) | H152b—C15b | 1.000 (2) |
C7b—C6b | 1.5198 (8) | H141b—C14b | 0.9993 (19) |
C7b—C8b | 1.5203 (7) | H142b—C14b | 1.000 (2) |
C7b—H71b | 0.999 (3) | H131b—C13b | 1.000 (2) |
C7b—H72b | 1.001 (3) | H132b—C13b | 1.0013 (19) |
C8b—C7b | 1.5203 (7) | H121b—C12b | 0.999 (2) |
C8b—C9b | 1.4980 (9) | H122b—C12b | 0.999 (2) |
C8b—H81b | 1.000 (3) | H111b—C11b | 1.000 (2) |
C8b—H82b | 1.000 (4) | H112b—C11b | 0.999 (2) |
C9b—C8b | 1.4980 (9) | H101b—C10b | 0.999 (2) |
C9b—C10b | 1.3219 (11) | H91b—C9b | 0.999 (3) |
C9b—H91b | 0.999 (3) | H81b—C8b | 1.000 (3) |
C10b—C9b | 1.3219 (11) | H82b—C8b | 1.000 (4) |
C10b—C11b | 1.4985 (9) | H71b—C7b | 0.999 (3) |
C10b—H101b | 0.999 (2) | H72b—C7b | 1.001 (3) |
C11b—C10b | 1.4985 (9) | H61b—C6b | 0.998 (3) |
C11b—C12b | 1.5170 (9) | H62b—C6b | 1.000 (2) |
C11b—H111b | 1.000 (2) | H51b—C5b | 1.000 (3) |
C11b—H112b | 0.999 (2) | H52b—C5b | 0.999 (2) |
C12b—C11b | 1.5170 (9) | H41b—C4b | 1.001 (2) |
C12b—C13b | 1.5224 (8) | H42b—C4b | 1.002 (3) |
C12b—H121b | 0.999 (2) | H31b—C3b | 1.001 (2) |
C12b—H122b | 0.999 (2) | H32b—C3b | 0.998 (3) |
C13b—C12b | 1.5224 (8) | H21b—C2b | 1.001 (3) |
C13b—C14b | 1.5201 (8) | H22b—C2b | 1.000 (2) |
C13b—H131b | 1.000 (2) | H21—C2 | 0.9991 (15) |
C13b—H132b | 1.0013 (19) | H121c—C12c | 0.999 (2) |
C14b—C13b | 1.5201 (8) | H122c—C12c | 0.9987 (16) |
C14b—C15b | 1.5191 (8) | H123c—C12c | 1.000 (7) |
C14b—H141b | 0.9993 (19) | H111c—C11c | 1.000 (2) |
C14b—H142b | 1.000 (2) | H112c—C11c | 0.9995 (14) |
C15b—C14b | 1.5191 (8) | H101c—C10c | 1.000 (2) |
C15b—C16b | 1.5233 (8) | H102c—C10c | 1.0006 (14) |
C15b—H151b | 1.0007 (19) | H91c—C9c | 1.001 (2) |
C15b—H152b | 1.000 (2) | H92c—C9c | 0.9997 (14) |
C16b—C15b | 1.5233 (8) | H81c—C8c | 1.000 (2) |
C16b—C17b | 1.5221 (8) | H82c—C8c | 0.9993 (14) |
C16b—H161b | 1.0000 (19) | H71c—C7c | 0.998 (2) |
C16b—H162b | 1.001 (2) | H72c—C7c | 0.9999 (14) |
C17b—C16b | 1.5221 (8) | H61c—C6c | 1.0001 (14) |
C17b—C18b | 1.5219 (9) | H62c—C6c | 1.000 (2) |
C17b—H171b | 1.0000 (19) | H51c—C5c | 0.999 (2) |
C17b—H172b | 1.000 (2) | H52c—C5c | 0.9996 (14) |
C18b—C17b | 1.5219 (9) | H41c—C4c | 1.0000 (14) |
C18b—H181b | 1.000 (2) | H42c—C4c | 1.001 (2) |
C18b—H182b | 0.999 (2) | H31c—C3c | 0.9999 (14) |
C18b—H183b | 1.000 (2) | H32c—C3c | 1.001 (2) |
C3—C2 | 1.5062 (8) | H21c—C2c | 1.0009 (19) |
C3—O1c | 1.4807 (15) | H22c—C2c | 0.9997 (19) |
C3—H31 | 0.9985 (17) | H31—C3 | 0.9985 (17) |
C3—H32 | 1.001 (3) | H32—C3 | 1.001 (3) |
| | | |
C1a—O1a—C1 | 117.03 (4) | C8b—C9b—H91b | 118.47 (9) |
O1a—C1a—C2a | 110.98 (6) | C10b—C9b—H91b | 118.49 (11) |
O1a—C1a—O2a | 124.48 (9) | C9b—C10b—C11b | 122.15 (7) |
C2a—C1a—O2a | 124.48 (9) | C9b—C10b—H101b | 118.48 (14) |
C1a—C2a—C3a | 110.02 (4) | C11b—C10b—H101b | 118.48 (12) |
C1a—C2a—H21a | 109.32 (9) | C10b—C11b—C12b | 109.97 (5) |
C1a—C2a—H22a | 109.39 (9) | C10b—C11b—H111b | 109.38 (9) |
C3a—C2a—H21a | 109.37 (11) | C10b—C11b—H112b | 109.37 (9) |
C3a—C2a—H22a | 109.38 (13) | C12b—C11b—H111b | 109.37 (9) |
H21a—C2a—H22a | 109.35 (15) | C12b—C11b—H112b | 109.36 (11) |
C2a—C3a—C4a | 109.94 (4) | H111b—C11b—H112b | 109.37 (11) |
C2a—C3a—H31a | 109.38 (10) | C11b—C12b—C13b | 110.00 (4) |
C2a—C3a—H32a | 109.38 (12) | C11b—C12b—H121b | 109.36 (11) |
C4a—C3a—H31a | 109.38 (10) | C11b—C12b—H122b | 109.37 (9) |
C4a—C3a—H32a | 109.38 (9) | C13b—C12b—H121b | 109.36 (9) |
H31a—C3a—H32a | 109.37 (14) | C13b—C12b—H122b | 109.37 (8) |
C3a—C4a—C5a | 110.01 (4) | H121b—C12b—H122b | 109.37 (10) |
C3a—C4a—H41a | 109.37 (9) | C12b—C13b—C14b | 109.97 (4) |
C3a—C4a—H42a | 109.36 (10) | C12b—C13b—H131b | 109.38 (8) |
C5a—C4a—H41a | 109.36 (11) | C12b—C13b—H132b | 109.37 (9) |
C5a—C4a—H42a | 109.36 (10) | C14b—C13b—H131b | 109.37 (9) |
H41a—C4a—H42a | 109.36 (13) | C14b—C13b—H132b | 109.36 (11) |
C4a—C5a—C6a | 109.93 (4) | H131b—C13b—H132b | 109.37 (10) |
C4a—C5a—H51a | 109.37 (11) | C13b—C14b—C15b | 110.00 (4) |
C4a—C5a—H52a | 109.39 (10) | C13b—C14b—H141b | 109.36 (11) |
C6a—C5a—H51a | 109.39 (9) | C13b—C14b—H142b | 109.37 (9) |
C6a—C5a—H52a | 109.38 (10) | C15b—C14b—H141b | 109.37 (9) |
H51a—C5a—H52a | 109.37 (13) | C15b—C14b—H142b | 109.37 (8) |
C5a—C6a—C7a | 110.01 (4) | H141b—C14b—H142b | 109.36 (10) |
C5a—C6a—H61a | 109.37 (9) | C14b—C15b—C16b | 109.97 (4) |
C5a—C6a—H62a | 109.36 (10) | C14b—C15b—H151b | 109.37 (9) |
C7a—C6a—H61a | 109.36 (10) | C14b—C15b—H152b | 109.38 (8) |
C7a—C6a—H62a | 109.37 (10) | C16b—C15b—H151b | 109.36 (11) |
H61a—C6a—H62a | 109.36 (13) | C16b—C15b—H152b | 109.38 (9) |
C6a—C7a—C8a | 109.94 (4) | H151b—C15b—H152b | 109.37 (10) |
C6a—C7a—H71a | 109.38 (10) | C15b—C16b—C17b | 109.99 (4) |
C6a—C7a—H72a | 109.37 (10) | C15b—C16b—H161b | 109.36 (11) |
C8a—C7a—H71a | 109.38 (10) | C15b—C16b—H162b | 109.37 (8) |
C8a—C7a—H72a | 109.38 (9) | C17b—C16b—H161b | 109.37 (9) |
H71a—C7a—H72a | 109.37 (13) | C17b—C16b—H162b | 109.38 (8) |
C7a—C8a—C9a | 109.99 (4) | H161b—C16b—H162b | 109.36 (10) |
C7a—C8a—H81a | 109.37 (9) | C16b—C17b—C18b | 109.99 (4) |
C7a—C8a—H82a | 109.37 (11) | C16b—C17b—H171b | 109.36 (9) |
C9a—C8a—H81a | 109.36 (10) | C16b—C17b—H172b | 109.38 (8) |
C9a—C8a—H82a | 109.37 (10) | C18b—C17b—H171b | 109.36 (11) |
H81a—C8a—H82a | 109.36 (13) | C18b—C17b—H172b | 109.37 (9) |
C8a—C9a—C10a | 109.96 (4) | H171b—C17b—H172b | 109.36 (10) |
C8a—C9a—H91a | 109.36 (10) | C17b—C18b—H181b | 109.47 (9) |
C8a—C9a—H92a | 109.38 (10) | C17b—C18b—H182b | 109.46 (11) |
C10a—C9a—H91a | 109.38 (9) | C17b—C18b—H183b | 109.48 (9) |
C10a—C9a—H92a | 109.37 (11) | H181b—C18b—H182b | 109.47 (11) |
H91a—C9a—H92a | 109.37 (13) | H181b—C18b—H183b | 109.48 (12) |
C9a—C10a—C11a | 109.98 (4) | H182b—C18b—H183b | 109.47 (11) |
C9a—C10a—H101a | 109.37 (9) | C2—C3—O1c | 109.99 (5) |
C9a—C10a—H102a | 109.37 (10) | C2—C3—H31 | 109.37 (9) |
C11a—C10a—H101a | 109.37 (10) | C2—C3—H32 | 109.36 (12) |
C11a—C10a—H102a | 109.37 (10) | O1c—C3—H31 | 109.38 (9) |
H101a—C10a—H102a | 109.36 (13) | O1c—C3—H32 | 109.36 (9) |
C10a—C11a—C12a | 109.98 (4) | H31—C3—H32 | 109.37 (11) |
C10a—C11a—H111a | 109.36 (11) | C3—O1c—C1c | 117.02 (5) |
C10a—C11a—H112a | 109.37 (10) | O1c—C1c—C2c | 110.96 (5) |
C12a—C11a—H111a | 109.37 (9) | O1c—C1c—O2c | 124.46 (9) |
C12a—C11a—H112a | 109.37 (10) | C2c—C1c—O2c | 124.45 (9) |
H111a—C11a—H112a | 109.37 (14) | C1c—C2c—C3c | 109.97 (4) |
C11a—C12a—H121a | 109.48 (10) | C1c—C2c—H21c | 109.37 (10) |
C11a—C12a—H122a | 109.48 (9) | C1c—C2c—H22c | 109.37 (9) |
C11a—C12a—H123a | 109.46 (9) | C3c—C2c—H21c | 109.38 (9) |
H121a—C12a—H122a | 109.47 (14) | C3c—C2c—H22c | 109.38 (9) |
H121a—C12a—H123a | 109.47 (13) | H21c—C2c—H22c | 109.37 (14) |
H122a—C12a—H123a | 109.46 (13) | C2c—C3c—C4c | 110.00 (4) |
O1a—C1—C2 | 109.95 (5) | C2c—C3c—H31c | 109.37 (9) |
O1a—C1—H11 | 109.38 (10) | C2c—C3c—H32c | 109.36 (10) |
O1a—C1—H12 | 109.39 (8) | C4c—C3c—H31c | 109.36 (10) |
C2—C1—H11 | 109.37 (12) | C4c—C3c—H32c | 109.37 (10) |
C2—C1—H12 | 109.36 (9) | H31c—C3c—H32c | 109.36 (13) |
H11—C1—H12 | 109.37 (12) | C3c—C4c—C5c | 109.95 (4) |
C1—C2—O1b | 109.99 (5) | C3c—C4c—H41c | 109.37 (10) |
C1—C2—C3 | 109.99 (4) | C3c—C4c—H42c | 109.38 (10) |
C1—C2—H21 | 109.46 (11) | C5c—C4c—H41c | 109.38 (9) |
O1b—C2—C3 | 108.47 (5) | C5c—C4c—H42c | 109.37 (10) |
O1b—C2—H21 | 109.46 (10) | H41c—C4c—H42c | 109.37 (13) |
C3—C2—H21 | 109.45 (10) | C4c—C5c—C6c | 110.00 (4) |
C2—O1b—C1b | 117.00 (6) | C4c—C5c—H51c | 109.36 (10) |
O1b—C1b—C2b | 110.98 (4) | C4c—C5c—H52c | 109.37 (9) |
O1b—C1b—O2b | 124.47 (8) | C6c—C5c—H51c | 109.37 (9) |
C2b—C1b—O2b | 124.48 (8) | C6c—C5c—H52c | 109.36 (10) |
C1b—C2b—C3b | 109.96 (4) | H51c—C5c—H52c | 109.36 (13) |
C1b—C2b—H21b | 109.39 (8) | C5c—C6c—C7c | 109.95 (4) |
C1b—C2b—H22b | 109.37 (10) | C5c—C6c—H61c | 109.37 (10) |
C3b—C2b—H21b | 109.37 (9) | C5c—C6c—H62c | 109.37 (9) |
C3b—C2b—H22b | 109.37 (9) | C7c—C6c—H61c | 109.38 (9) |
H21b—C2b—H22b | 109.37 (11) | C7c—C6c—H62c | 109.38 (10) |
C2b—C3b—C4b | 109.98 (4) | H61c—C6c—H62c | 109.37 (13) |
C2b—C3b—H31b | 109.36 (9) | C6c—C7c—C8c | 109.99 (4) |
C2b—C3b—H32b | 109.36 (9) | C6c—C7c—H71c | 109.37 (10) |
C4b—C3b—H31b | 109.37 (10) | C6c—C7c—H72c | 109.37 (9) |
C4b—C3b—H32b | 109.38 (8) | C8c—C7c—H71c | 109.37 (9) |
H31b—C3b—H32b | 109.37 (12) | C8c—C7c—H72c | 109.36 (10) |
C3b—C4b—C5b | 109.97 (4) | H71c—C7c—H72c | 109.36 (13) |
C3b—C4b—H41b | 109.37 (11) | C7c—C8c—C9c | 109.97 (4) |
C3b—C4b—H42b | 109.38 (8) | C7c—C8c—H81c | 109.38 (9) |
C5b—C4b—H41b | 109.37 (9) | C7c—C8c—H82c | 109.37 (10) |
C5b—C4b—H42b | 109.37 (9) | C9c—C8c—H81c | 109.37 (10) |
H41b—C4b—H42b | 109.37 (11) | C9c—C8c—H82c | 109.38 (9) |
C4b—C5b—C6b | 109.98 (4) | H81c—C8c—H82c | 109.37 (13) |
C4b—C5b—H51b | 109.36 (9) | C8c—C9c—C10c | 109.98 (4) |
C4b—C5b—H52b | 109.37 (9) | C8c—C9c—H91c | 109.37 (10) |
C6b—C5b—H51b | 109.37 (8) | C8c—C9c—H92c | 109.37 (9) |
C6b—C5b—H52b | 109.37 (10) | C10c—C9c—H91c | 109.38 (9) |
H51b—C5b—H52b | 109.37 (11) | C10c—C9c—H92c | 109.36 (10) |
C5b—C6b—C7b | 109.98 (4) | H91c—C9c—H92c | 109.36 (13) |
C5b—C6b—H61b | 109.38 (8) | C9c—C10c—C11c | 109.97 (4) |
C5b—C6b—H62b | 109.37 (10) | C9c—C10c—H101c | 109.38 (9) |
C7b—C6b—H61b | 109.36 (9) | C9c—C10c—H102c | 109.37 (10) |
C7b—C6b—H62b | 109.37 (9) | C11c—C10c—H101c | 109.37 (10) |
H61b—C6b—H62b | 109.37 (12) | C11c—C10c—H102c | 109.37 (9) |
C6b—C7b—C8b | 109.96 (4) | H101c—C10c—H102c | 109.37 (13) |
C6b—C7b—H71b | 109.37 (9) | C10c—C11c—C12c | 109.97 (4) |
C6b—C7b—H72b | 109.37 (9) | C10c—C11c—H111c | 109.37 (10) |
C8b—C7b—H71b | 109.38 (8) | C10c—C11c—H112c | 109.38 (9) |
C8b—C7b—H72b | 109.37 (10) | C12c—C11c—H111c | 109.37 (10) |
H71b—C7b—H72b | 109.37 (11) | C12c—C11c—H112c | 109.37 (10) |
C7b—C8b—C9b | 109.99 (5) | H111c—C11c—H112c | 109.37 (13) |
C7b—C8b—H81b | 109.37 (12) | C11c—C12c—H121c | 109.47 (12) |
C7b—C8b—H82b | 109.37 (8) | C11c—C12c—H122c | 109.47 (8) |
C9b—C8b—H81b | 109.36 (11) | C11c—C12c—H123c | 109.47 (13) |
C9b—C8b—H82b | 109.37 (9) | H121c—C12c—H122c | 109.47 (14) |
H81b—C8b—H82b | 109.37 (11) | H121c—C12c—H123c | 109.47 (14) |
C8b—C9b—C10b | 122.08 (7) | H122c—C12c—H123c | 109.47 (12) |
(II) 1,3-dilauroyl-2-oleoylglycerol
top
Crystal data top
C45H84O6 | V = 2360.31 (11) Å3 |
Mr = 721.17 | Z = 2 |
Triclinic, P1 | Dx = 1.015 Mg m−3 |
Hall symbol: -P 1 | Melting point: 285.5 K |
a = 5.49980 (9) Å | Cu Kα radiation, λ = 1.541874 Å |
b = 7.73590 (4) Å | T = 282 K |
c = 56.101 (2) Å | Particle 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 tube | Data collection mode: transmission |
Specimen mounting: glass capillary | Scan method: step |
Refinement top
Least-squares matrix: full | 451 parameters |
Rp = 0.058 | 425 restraints |
Rwp = 0.084 | H-atom parameters constrained |
Rexp = 0.020 | (Δ/σ)max = 0.44 |
R(F2) = 0.15840 | Background 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 | x | y | z | Uiso*/Ueq | |
O1a | −0.2403 (5) | 0.5374 (4) | 0.16234 (4) | 0.0253* | |
C1a | −0.1010 (4) | 0.4453 (2) | 0.14924 (3) | 0.0253* | |
C2a | 0.0651 (4) | 0.3254 (2) | 0.16508 (3) | 0.0253* | |
O2a | −0.1063 (6) | 0.4581 (5) | 0.12762 (9) | 0.0253* | |
C3a | 0.1716 (4) | 0.4197 (2) | 0.18441 (4) | 0.0253* | |
C4a | 0.2275 (4) | 0.2900 (2) | 0.20664 (4) | 0.0253* | |
C5a | 0.3682 (4) | 0.3797 (2) | 0.22451 (4) | 0.0253* | |
C6a | 0.4223 (4) | 0.2504 (2) | 0.24690 (4) | 0.0253* | |
C7a | 0.5642 (4) | 0.3405 (2) | 0.26490 (4) | 0.0253* | |
C8a | 0.6203 (4) | 0.2096 (2) | 0.28748 (4) | 0.0253* | |
C9a | 0.7631 (4) | 0.2999 (2) | 0.30553 (4) | 0.0253* | |
C10a | 0.8184 (4) | 0.1697 (2) | 0.32810 (4) | 0.0253* | |
C11a | 0.9576 (4) | 0.2605 (2) | 0.34615 (4) | 0.0253* | |
C12a | 1.0138 (4) | 0.1312 (3) | 0.36849 (4) | 0.0253* | |
C1 | −0.2263 (4) | 0.7297 (3) | 0.15650 (4) | 0.0253* | |
C2 | −0.3786 (3) | 0.8126 (3) | 0.17390 (3) | 0.0253* | |
O1b | −0.2205 (4) | 0.8849 (4) | 0.19131 (6) | 0.0253* | |
C1b | −0.2600 (3) | 0.8285 (4) | 0.21460 (3) | 0.0253* | |
C2b | −0.0420 (3) | 0.8609 (3) | 0.22938 (4) | 0.0253* | |
O2b | −0.4472 (7) | 0.7658 (16) | 0.22276 (5) | 0.0253* | |
C3b | −0.0825 (3) | 0.7799 (3) | 0.25553 (4) | 0.0253* | |
C4b | 0.1311 (3) | 0.8227 (3) | 0.27085 (4) | 0.0253* | |
C5b | 0.0897 (3) | 0.7423 (3) | 0.29705 (4) | 0.0253* | |
C6b | 0.3029 (3) | 0.7854 (3) | 0.31241 (4) | 0.0253* | |
C7b | 0.2632 (3) | 0.7027 (3) | 0.33848 (4) | 0.0253* | |
C8b | 0.4757 (4) | 0.7448 (3) | 0.35375 (4) | 0.0253* | |
C9b | 0.4438 (6) | 0.6540 (5) | 0.37909 (4) | 0.0253* | |
C10b | 0.5406 (6) | 0.7154 (4) | 0.39768 (5) | 0.0253* | |
C11b | 0.7042 (4) | 0.8718 (3) | 0.39452 (4) | 0.0253* | |
C12b | 0.8523 (4) | 0.8760 (3) | 0.41720 (4) | 0.0253* | |
C13b | 0.9864 (4) | 1.0496 (3) | 0.41564 (4) | 0.0253* | |
C14b | 1.1407 (4) | 1.0517 (3) | 0.43795 (4) | 0.0253* | |
C15b | 1.2791 (4) | 1.2223 (3) | 0.43605 (3) | 0.0253* | |
C16b | 1.4124 (4) | 1.2329 (3) | 0.45946 (4) | 0.0253* | |
C17b | 1.5395 (4) | 1.4099 (3) | 0.45809 (4) | 0.0253* | |
C18b | 1.6911 (4) | 1.4150 (3) | 0.48064 (4) | 0.0253* | |
C3 | −0.5257 (4) | 0.9596 (3) | 0.16049 (4) | 0.0253* | |
O1c | −0.5204 (4) | 0.9502 (5) | 0.13423 (4) | 0.0253* | |
C1c | −0.3083 (3) | 0.9908 (6) | 0.12246 (3) | 0.0253* | |
C2c | −0.3427 (3) | 1.0117 (4) | 0.09555 (4) | 0.0253* | |
O2c | −0.1182 (8) | 1.0131 (14) | 0.13215 (5) | 0.0253* | |
C3c | −0.1067 (3) | 1.0749 (3) | 0.08272 (4) | 0.0253* | |
C4c | −0.1427 (3) | 1.1011 (3) | 0.05559 (4) | 0.0253* | |
C5c | 0.0918 (3) | 1.1662 (3) | 0.04289 (4) | 0.0253* | |
C6c | 0.0562 (3) | 1.1932 (3) | 0.01577 (4) | 0.0253* | |
C7c | 0.2924 (3) | 1.2572 (3) | 0.00308 (4) | 0.0253* | |
C8c | 0.2581 (3) | 1.2816 (3) | −0.02401 (4) | 0.0253* | |
C9c | 0.4939 (3) | 1.3438 (3) | −0.03668 (4) | 0.0253* | |
C10c | 0.4592 (3) | 1.3673 (3) | −0.06369 (4) | 0.0253* | |
C11c | 0.6938 (3) | 1.4280 (3) | −0.07636 (4) | 0.0253* | |
C12c | 0.6571 (4) | 1.4553 (3) | −0.10343 (4) | 0.0253* | |
H121a | 0.8666 (12) | 0.0849 (6) | 0.37568 (8) | 0.0507* | |
H122a | 1.1099 (9) | 0.0390 (8) | 0.36413 (8) | 0.0507* | |
H123a | 1.1004 (9) | 0.1889 (6) | 0.37964 (11) | 0.0507* | |
H111a | 0.8619 (9) | 0.3528 (8) | 0.35056 (8) | 0.0507* | |
H112a | 1.1048 (12) | 0.3068 (6) | 0.33903 (8) | 0.0507* | |
H101a | 0.9137 (9) | 0.0771 (8) | 0.32377 (8) | 0.0507* | |
H102a | 0.6701 (12) | 0.1237 (6) | 0.33523 (8) | 0.0507* | |
H91a | 0.6696 (9) | 0.3934 (8) | 0.30992 (8) | 0.0507* | |
H92a | 0.9113 (12) | 0.3446 (6) | 0.29832 (8) | 0.0507* | |
H81a | 0.7141 (9) | 0.1165 (8) | 0.28306 (8) | 0.0507* | |
H82a | 0.4719 (12) | 0.1643 (6) | 0.29474 (8) | 0.0507* | |
H71a | 0.4703 (9) | 0.4335 (8) | 0.26930 (8) | 0.0507* | |
H72a | 0.7124 (12) | 0.3858 (6) | 0.25765 (8) | 0.0507* | |
H61a | 0.5157 (9) | 0.1570 (8) | 0.24254 (8) | 0.0507* | |
H62a | 0.2741 (12) | 0.2058 (6) | 0.25407 (8) | 0.0507* | |
H51a | 0.2747 (9) | 0.4728 (8) | 0.22884 (8) | 0.0507* | |
H52a | 0.5165 (12) | 0.4244 (6) | 0.21732 (8) | 0.0507* | |
H41a | 0.3215 (9) | 0.1976 (8) | 0.20219 (8) | 0.0507* | |
H42a | 0.0803 (12) | 0.2446 (6) | 0.21384 (8) | 0.0507* | |
H31a | 0.3168 (12) | 0.4777 (6) | 0.17854 (8) | 0.0507* | |
H32a | 0.0583 (10) | 0.5028 (7) | 0.18844 (8) | 0.0507* | |
H21a | 0.1926 (10) | 0.2886 (6) | 0.15561 (9) | 0.0507* | |
H22a | −0.0238 (9) | 0.2265 (9) | 0.17244 (8) | 0.0507* | |
H11 | −0.0622 (16) | 0.7662 (6) | 0.15751 (8) | 0.0507* | |
H12 | −0.2839 (9) | 0.7649 (6) | 0.14060 (13) | 0.0507* | |
H181b | 1.8082 (10) | 1.3233 (8) | 0.48208 (8) | 0.0507* | |
H182b | 1.5877 (9) | 1.3997 (6) | 0.49445 (12) | 0.0507* | |
H183b | 1.7729 (9) | 1.5252 (10) | 0.47948 (8) | 0.0507* | |
H171b | 1.4208 (10) | 1.5000 (8) | 0.45685 (8) | 0.0507* | |
H172b | 1.6430 (9) | 1.4281 (6) | 0.44423 (11) | 0.0507* | |
H161b | 1.2989 (10) | 1.2191 (6) | 0.47249 (11) | 0.0507* | |
H162b | 1.5304 (10) | 1.1419 (8) | 0.46207 (8) | 0.0507* | |
H151b | 1.1683 (10) | 1.3169 (8) | 0.43297 (8) | 0.0507* | |
H152b | 1.3934 (10) | 1.2291 (6) | 0.42318 (11) | 0.0507* | |
H141b | 1.2525 (10) | 0.9576 (8) | 0.43933 (8) | 0.0507* | |
H142b | 1.0384 (9) | 1.0393 (6) | 0.45184 (12) | 0.0507* | |
H131b | 1.0886 (9) | 1.0654 (6) | 0.40169 (11) | 0.0507* | |
H132b | 0.8718 (10) | 1.1419 (8) | 0.41451 (8) | 0.0507* | |
H121b | 0.9669 (10) | 0.7833 (8) | 0.41883 (8) | 0.0507* | |
H122b | 0.7467 (9) | 0.8619 (6) | 0.43084 (11) | 0.0507* | |
H111b | 0.8110 (9) | 0.8664 (6) | 0.38128 (11) | 0.0507* | |
H112b | 0.6089 (9) | 0.9749 (9) | 0.39143 (8) | 0.0507* | |
H101b | 0.5271 (12) | 0.6476 (7) | 0.41316 (12) | 0.0507* | |
H91b | 0.330 (2) | 0.5605 (18) | 0.38210 (7) | 0.0507* | |
H81b | 0.4836 (8) | 0.8672 (13) | 0.35376 (8) | 0.0507* | |
H82b | 0.6216 (12) | 0.7068 (6) | 0.34723 (9) | 0.0507* | |
H71b | 0.2491 (8) | 0.5800 (13) | 0.33928 (8) | 0.0507* | |
H72b | 0.1183 (12) | 0.7471 (6) | 0.34443 (9) | 0.0507* | |
H61b | 0.3161 (8) | 0.9084 (14) | 0.31161 (8) | 0.0507* | |
H62b | 0.4483 (12) | 0.7415 (6) | 0.30648 (8) | 0.0507* | |
H51b | −0.0554 (12) | 0.7878 (6) | 0.30285 (8) | 0.0507* | |
H52b | 0.0750 (8) | 0.6195 (14) | 0.29805 (8) | 0.0507* | |
H41b | 0.1462 (8) | 0.9456 (14) | 0.26985 (8) | 0.0507* | |
H42b | 0.2758 (12) | 0.7769 (6) | 0.26503 (8) | 0.0507* | |
H31b | −0.2273 (12) | 0.8252 (6) | 0.26139 (8) | 0.0507* | |
H32b | −0.0972 (8) | 0.6571 (14) | 0.25648 (8) | 0.0507* | |
H21b | 0.0971 (11) | 0.8102 (6) | 0.22320 (9) | 0.0507* | |
H22b | −0.0171 (8) | 0.9830 (13) | 0.22854 (8) | 0.0507* | |
H21 | −0.4850 (9) | 0.7276 (7) | 0.18234 (8) | 0.0507* | |
H121c | 0.6116 (8) | 1.3481 (9) | −0.10839 (9) | 0.0507* | |
H122c | 0.5329 (11) | 1.5388 (7) | −0.10755 (8) | 0.0507* | |
H123c | 0.8040 (12) | 1.4963 (6) | −0.11127 (8) | 0.0507* | |
H111c | 0.7434 (8) | 1.5346 (9) | −0.07147 (9) | 0.0507* | |
H112c | 0.8152 (11) | 1.3427 (7) | −0.07222 (8) | 0.0507* | |
H101c | 0.3367 (11) | 1.4518 (7) | −0.06809 (8) | 0.0507* | |
H102c | 0.4113 (8) | 1.2596 (9) | −0.06832 (8) | 0.0507* | |
H91c | 0.6171 (11) | 1.2599 (7) | −0.03227 (8) | 0.0507* | |
H92c | 0.5408 (8) | 1.4521 (9) | −0.03201 (9) | 0.0507* | |
H81c | 0.1348 (11) | 1.3661 (7) | −0.02840 (8) | 0.0507* | |
H82c | 0.2108 (8) | 1.1735 (9) | −0.02875 (9) | 0.0507* | |
H71c | 0.4167 (11) | 1.1736 (7) | 0.00745 (8) | 0.0507* | |
H72c | 0.3384 (8) | 1.3659 (9) | 0.00784 (9) | 0.0507* | |
H61c | −0.0677 (11) | 1.2777 (7) | 0.01157 (8) | 0.0507* | |
H62c | 0.0091 (8) | 1.0855 (9) | 0.01083 (9) | 0.0507* | |
H51c | 0.2163 (11) | 1.0823 (7) | 0.04706 (8) | 0.0507* | |
H52c | 0.1378 (8) | 1.2739 (9) | 0.04783 (9) | 0.0507* | |
H41c | −0.2674 (11) | 1.1845 (7) | 0.05138 (8) | 0.0507* | |
H42c | −0.1885 (8) | 0.9929 (9) | 0.05071 (9) | 0.0507* | |
H31c | −0.0590 (8) | 1.1827 (9) | 0.08755 (9) | 0.0507* | |
H32c | 0.0169 (11) | 0.9904 (7) | 0.08693 (8) | 0.0507* | |
H21c | −0.3883 (8) | 0.9017 (9) | 0.09103 (9) | 0.0507* | |
H22c | −0.4672 (11) | 1.0945 (7) | 0.09100 (8) | 0.0507* | |
H31 | −0.6892 (15) | 0.9505 (6) | 0.16614 (8) | 0.0507* | |
H32 | −0.4592 (9) | 1.0681 (10) | 0.16326 (8) | 0.0507* | |
Geometric parameters (Å, º) top
O1a—C1a | 1.337 (3) | O1c—C3 | 1.486 (3) |
O1a—C1 | 1.476 (4) | O1c—C1c | 1.350 (3) |
C1a—O1a | 1.337 (3) | C1c—O1c | 1.350 (3) |
C1a—C2a | 1.502 (3) | C1c—C2c | 1.508 (3) |
C1a—O2a | 1.202 (6) | C1c—O2c | 1.205 (5) |
C2a—C1a | 1.502 (3) | C2c—C1c | 1.508 (3) |
C2a—C3a | 1.513 (3) | C2c—C3c | 1.524 (3) |
C2a—H21a | 0.947 (6) | C2c—H21c | 0.956 (8) |
C2a—H22a | 0.947 (6) | C2c—H22c | 0.950 (6) |
O2a—C1a | 1.202 (6) | O2c—C1c | 1.205 (5) |
C3a—C2a | 1.513 (3) | C3c—C2c | 1.524 (3) |
C3a—C4a | 1.514 (3) | C3c—C4c | 1.520 (3) |
C3a—H31a | 0.948 (6) | C3c—H31c | 0.951 (7) |
C3a—H32a | 0.947 (6) | C3c—H32c | 0.951 (6) |
C4a—C3a | 1.514 (3) | C4c—C3c | 1.520 (3) |
C4a—C5a | 1.515 (3) | C4c—C5c | 1.517 (3) |
C4a—H41a | 0.946 (6) | C4c—H41c | 0.950 (6) |
C4a—H42a | 0.946 (7) | C4c—H42c | 0.952 (7) |
C5a—C4a | 1.515 (3) | C5c—C4c | 1.517 (3) |
C5a—C6a | 1.517 (3) | C5c—C6c | 1.519 (3) |
C5a—H51a | 0.946 (6) | C5c—H51c | 0.951 (6) |
C5a—H52a | 0.949 (7) | C5c—H52c | 0.950 (7) |
C6a—C5a | 1.517 (3) | C6c—C5c | 1.519 (3) |
C6a—C7a | 1.526 (3) | C6c—C7c | 1.523 (3) |
C6a—H61a | 0.948 (6) | C6c—H61c | 0.952 (6) |
C6a—H62a | 0.948 (7) | C6c—H62c | 0.951 (7) |
C7a—C6a | 1.526 (3) | C7c—C6c | 1.523 (3) |
C7a—C8a | 1.533 (3) | C7c—C8c | 1.516 (3) |
C7a—H71a | 0.949 (6) | C7c—H71c | 0.951 (6) |
C7a—H72a | 0.951 (7) | C7c—H72c | 0.953 (8) |
C8a—C7a | 1.533 (3) | C8c—C7c | 1.516 (3) |
C8a—C9a | 1.532 (3) | C8c—C9c | 1.517 (3) |
C8a—H81a | 0.949 (6) | C8c—H81c | 0.951 (6) |
C8a—H82a | 0.952 (7) | C8c—H82c | 0.950 (7) |
C9a—C8a | 1.532 (3) | C9c—C8c | 1.517 (3) |
C9a—C10a | 1.529 (3) | C9c—C10c | 1.513 (3) |
C9a—H91a | 0.950 (6) | C9c—H91c | 0.948 (6) |
C9a—H92a | 0.949 (7) | C9c—H92c | 0.949 (8) |
C10a—C9a | 1.529 (3) | C10c—C9c | 1.513 (3) |
C10a—C11a | 1.524 (3) | C10c—C11c | 1.509 (3) |
C10a—H101a | 0.949 (6) | C10c—H101c | 0.948 (6) |
C10a—H102a | 0.951 (7) | C10c—H102c | 0.946 (7) |
C11a—C10a | 1.524 (3) | C11c—C10c | 1.509 (3) |
C11a—C12a | 1.517 (3) | C11c—C12c | 1.517 (3) |
C11a—H111a | 0.949 (6) | C11c—H111c | 0.946 (7) |
C11a—H112a | 0.946 (7) | C11c—H112c | 0.946 (6) |
C12a—C11a | 1.517 (3) | C12c—C11c | 1.517 (3) |
C12a—H121a | 0.947 (7) | C12c—H121c | 0.946 (7) |
C12a—H122a | 0.949 (6) | C12c—H122c | 0.948 (6) |
C12a—H123a | 0.950 (6) | C12c—H123c | 0.948 (6) |
C1—O1a | 1.476 (4) | H121a—C12a | 0.947 (7) |
C1—C2 | 1.499 (3) | H122a—C12a | 0.949 (6) |
C1—H11 | 0.949 (9) | H123a—C12a | 0.950 (6) |
C1—H12 | 0.950 (7) | H111a—C11a | 0.949 (6) |
C2—C1 | 1.499 (3) | H112a—C11a | 0.946 (7) |
C2—O1b | 1.480 (4) | H101a—C10a | 0.949 (6) |
C2—C3 | 1.507 (3) | H102a—C10a | 0.951 (7) |
C2—H21 | 0.949 (5) | H91a—C9a | 0.950 (6) |
O1b—C2 | 1.480 (4) | H92a—C9a | 0.949 (7) |
O1b—C1b | 1.331 (4) | H81a—C8a | 0.949 (6) |
C1b—O1b | 1.331 (4) | H82a—C8a | 0.952 (7) |
C1b—C2b | 1.503 (3) | H71a—C7a | 0.949 (6) |
C1b—O2b | 1.196 (6) | H72a—C7a | 0.951 (7) |
C2b—C1b | 1.503 (3) | H61a—C6a | 0.948 (6) |
C2b—C3b | 1.522 (3) | H62a—C6a | 0.948 (7) |
C2b—H21b | 0.948 (6) | H51a—C5a | 0.946 (6) |
C2b—H22b | 0.948 (10) | H52a—C5a | 0.949 (7) |
O2b—C1b | 1.196 (6) | H41a—C4a | 0.946 (6) |
C3b—C2b | 1.522 (3) | H42a—C4a | 0.946 (7) |
C3b—C4b | 1.523 (3) | H31a—C3a | 0.948 (6) |
C3b—H31b | 0.948 (6) | H32a—C3a | 0.947 (6) |
C3b—H32b | 0.947 (11) | H21a—C2a | 0.947 (6) |
C4b—C3b | 1.523 (3) | H22a—C2a | 0.947 (6) |
C4b—C5b | 1.524 (3) | H11—C1 | 0.949 (9) |
C4b—H41b | 0.947 (11) | H12—C1 | 0.950 (7) |
C4b—H42b | 0.948 (7) | H181b—C18b | 0.955 (6) |
C5b—C4b | 1.524 (3) | H182b—C18b | 0.952 (6) |
C5b—C6b | 1.524 (3) | H183b—C18b | 0.956 (7) |
C5b—H51b | 0.949 (7) | H171b—C17b | 0.952 (6) |
C5b—H52b | 0.946 (11) | H172b—C17b | 0.954 (6) |
C6b—C5b | 1.524 (3) | H161b—C16b | 0.952 (6) |
C6b—C7b | 1.521 (3) | H162b—C16b | 0.955 (6) |
C6b—H61b | 0.949 (11) | H151b—C15b | 0.951 (6) |
C6b—H62b | 0.947 (7) | H152b—C15b | 0.951 (6) |
C7b—C6b | 1.521 (3) | H141b—C14b | 0.950 (6) |
C7b—C8b | 1.516 (3) | H142b—C14b | 0.952 (6) |
C7b—H71b | 0.946 (11) | H131b—C13b | 0.954 (6) |
C7b—H72b | 0.947 (6) | H132b—C13b | 0.949 (6) |
C8b—C7b | 1.516 (3) | H121b—C12b | 0.951 (6) |
C8b—C9b | 1.498 (3) | H122b—C12b | 0.951 (6) |
C8b—H81b | 0.948 (10) | H111b—C11b | 0.950 (6) |
C8b—H82b | 0.946 (7) | H112b—C11b | 0.951 (7) |
C9b—C8b | 1.498 (3) | H101b—C10b | 0.948 (7) |
C9b—C10b | 1.322 (4) | H91b—C9b | 0.949 (13) |
C9b—H91b | 0.949 (13) | H81b—C8b | 0.948 (10) |
C10b—C9b | 1.322 (4) | H82b—C8b | 0.946 (7) |
C10b—C11b | 1.494 (4) | H71b—C7b | 0.946 (11) |
C10b—H101b | 0.948 (7) | H72b—C7b | 0.947 (6) |
C11b—C10b | 1.494 (4) | H61b—C6b | 0.949 (11) |
C11b—C12b | 1.519 (3) | H62b—C6b | 0.947 (7) |
C11b—H111b | 0.950 (6) | H51b—C5b | 0.949 (7) |
C11b—H112b | 0.951 (7) | H52b—C5b | 0.946 (11) |
C12b—C11b | 1.519 (3) | H41b—C4b | 0.947 (11) |
C12b—C13b | 1.521 (3) | H42b—C4b | 0.948 (7) |
C12b—H121b | 0.951 (6) | H31b—C3b | 0.948 (6) |
C12b—H122b | 0.951 (6) | H32b—C3b | 0.947 (11) |
C13b—C12b | 1.521 (3) | H21b—C2b | 0.948 (6) |
C13b—C14b | 1.518 (3) | H22b—C2b | 0.948 (10) |
C13b—H131b | 0.954 (6) | H21—C2 | 0.949 (5) |
C13b—H132b | 0.949 (6) | H121c—C12c | 0.946 (7) |
C14b—C13b | 1.518 (3) | H122c—C12c | 0.948 (6) |
C14b—C15b | 1.511 (3) | H123c—C12c | 0.948 (6) |
C14b—H141b | 0.950 (6) | H111c—C11c | 0.946 (7) |
C14b—H142b | 0.952 (6) | H112c—C11c | 0.946 (6) |
C15b—C14b | 1.511 (3) | H101c—C10c | 0.948 (6) |
C15b—C16b | 1.520 (3) | H102c—C10c | 0.946 (7) |
C15b—H151b | 0.951 (6) | H91c—C9c | 0.948 (6) |
C15b—H152b | 0.951 (6) | H92c—C9c | 0.949 (8) |
C16b—C15b | 1.520 (3) | H81c—C8c | 0.951 (6) |
C16b—C17b | 1.527 (3) | H82c—C8c | 0.950 (7) |
C16b—H161b | 0.952 (6) | H71c—C7c | 0.951 (6) |
C16b—H162b | 0.955 (6) | H72c—C7c | 0.953 (8) |
C17b—C16b | 1.527 (3) | H61c—C6c | 0.952 (6) |
C17b—C18b | 1.524 (3) | H62c—C6c | 0.951 (7) |
C17b—H171b | 0.952 (6) | H51c—C5c | 0.951 (6) |
C17b—H172b | 0.954 (6) | H52c—C5c | 0.950 (7) |
C18b—C17b | 1.524 (3) | H41c—C4c | 0.950 (6) |
C18b—H181b | 0.955 (6) | H42c—C4c | 0.952 (7) |
C18b—H182b | 0.952 (6) | H31c—C3c | 0.951 (7) |
C18b—H183b | 0.956 (7) | H32c—C3c | 0.951 (6) |
C3—C2 | 1.507 (3) | H21c—C2c | 0.956 (8) |
C3—O1c | 1.486 (3) | H22c—C2c | 0.950 (6) |
C3—H31 | 0.951 (8) | H31—C3 | 0.951 (8) |
C3—H32 | 0.948 (7) | H32—C3 | 0.948 (7) |
| | | |
C1a—O1a—C1 | 116.9 (2) | C8b—C9b—H91b | 118.6 (4) |
O1a—C1a—C2a | 111.01 (17) | C10b—C9b—H91b | 118.6 (4) |
O1a—C1a—O2a | 124.5 (2) | C9b—C10b—C11b | 121.9 (2) |
C2a—C1a—O2a | 124.5 (2) | C9b—C10b—H101b | 118.7 (5) |
C1a—C2a—C3a | 109.99 (16) | C11b—C10b—H101b | 118.6 (5) |
C1a—C2a—H21a | 109.4 (3) | C10b—C11b—C12b | 110.00 (17) |
C1a—C2a—H22a | 109.4 (4) | C10b—C11b—H111b | 109.3 (4) |
C3a—C2a—H21a | 109.4 (4) | C10b—C11b—H112b | 109.4 (4) |
C3a—C2a—H22a | 109.3 (4) | C12b—C11b—H111b | 109.4 (4) |
H21a—C2a—H22a | 109.4 (5) | C12b—C11b—H112b | 109.4 (4) |
C2a—C3a—C4a | 109.97 (15) | H111b—C11b—H112b | 109.4 (4) |
C2a—C3a—H31a | 109.4 (4) | C11b—C12b—C13b | 109.92 (15) |
C2a—C3a—H32a | 109.4 (4) | C11b—C12b—H121b | 109.4 (4) |
C4a—C3a—H31a | 109.4 (4) | C11b—C12b—H122b | 109.4 (4) |
C4a—C3a—H32a | 109.4 (3) | C13b—C12b—H121b | 109.4 (4) |
H31a—C3a—H32a | 109.4 (5) | C13b—C12b—H122b | 109.4 (4) |
C3a—C4a—C5a | 109.92 (15) | H121b—C12b—H122b | 109.4 (4) |
C3a—C4a—H41a | 109.4 (3) | C12b—C13b—C14b | 109.98 (15) |
C3a—C4a—H42a | 109.4 (4) | C12b—C13b—H131b | 109.4 (4) |
C5a—C4a—H41a | 109.4 (4) | C12b—C13b—H132b | 109.4 (4) |
C5a—C4a—H42a | 109.4 (4) | C14b—C13b—H131b | 109.4 (4) |
H41a—C4a—H42a | 109.4 (5) | C14b—C13b—H132b | 109.3 (4) |
C4a—C5a—C6a | 109.99 (15) | H131b—C13b—H132b | 109.3 (4) |
C4a—C5a—H51a | 109.3 (4) | C13b—C14b—C15b | 109.88 (15) |
C4a—C5a—H52a | 109.4 (4) | C13b—C14b—H141b | 109.4 (4) |
C6a—C5a—H51a | 109.4 (3) | C13b—C14b—H142b | 109.4 (4) |
C6a—C5a—H52a | 109.4 (4) | C15b—C14b—H141b | 109.4 (4) |
H51a—C5a—H52a | 109.4 (5) | C15b—C14b—H142b | 109.4 (4) |
C5a—C6a—C7a | 110.03 (15) | H141b—C14b—H142b | 109.4 (4) |
C5a—C6a—H61a | 109.3 (3) | C14b—C15b—C16b | 109.96 (15) |
C5a—C6a—H62a | 109.3 (4) | C14b—C15b—H151b | 109.4 (4) |
C7a—C6a—H61a | 109.4 (4) | C14b—C15b—H152b | 109.3 (4) |
C7a—C6a—H62a | 109.4 (4) | C16b—C15b—H151b | 109.4 (4) |
H61a—C6a—H62a | 109.4 (5) | C16b—C15b—H152b | 109.4 (4) |
C6a—C7a—C8a | 110.07 (15) | H151b—C15b—H152b | 109.4 (4) |
C6a—C7a—H71a | 109.3 (4) | C15b—C16b—C17b | 109.93 (15) |
C6a—C7a—H72a | 109.3 (4) | C15b—C16b—H161b | 109.4 (4) |
C8a—C7a—H71a | 109.4 (3) | C15b—C16b—H162b | 109.4 (4) |
C8a—C7a—H72a | 109.4 (4) | C17b—C16b—H161b | 109.4 (4) |
H71a—C7a—H72a | 109.4 (5) | C17b—C16b—H162b | 109.4 (4) |
C7a—C8a—C9a | 110.09 (15) | H161b—C16b—H162b | 109.3 (4) |
C7a—C8a—H81a | 109.3 (3) | C16b—C17b—C18b | 110.00 (16) |
C7a—C8a—H82a | 109.4 (4) | C16b—C17b—H171b | 109.4 (4) |
C9a—C8a—H81a | 109.3 (4) | C16b—C17b—H172b | 109.4 (4) |
C9a—C8a—H82a | 109.4 (4) | C18b—C17b—H171b | 109.4 (4) |
H81a—C8a—H82a | 109.4 (5) | C18b—C17b—H172b | 109.4 (4) |
C8a—C9a—C10a | 110.12 (15) | H171b—C17b—H172b | 109.3 (4) |
C8a—C9a—H91a | 109.4 (4) | C17b—C18b—H181b | 109.5 (4) |
C8a—C9a—H92a | 109.3 (4) | C17b—C18b—H182b | 109.5 (4) |
C10a—C9a—H91a | 109.3 (3) | C17b—C18b—H183b | 109.5 (3) |
C10a—C9a—H92a | 109.3 (4) | H181b—C18b—H182b | 109.4 (4) |
H91a—C9a—H92a | 109.4 (5) | H181b—C18b—H183b | 109.5 (5) |
C9a—C10a—C11a | 109.98 (15) | H182b—C18b—H183b | 109.5 (5) |
C9a—C10a—H101a | 109.4 (3) | C2—C3—O1c | 110.0 (2) |
C9a—C10a—H102a | 109.4 (4) | C2—C3—H31 | 109.4 (3) |
C11a—C10a—H101a | 109.3 (4) | C2—C3—H32 | 109.3 (4) |
C11a—C10a—H102a | 109.4 (4) | O1c—C3—H31 | 109.4 (4) |
H101a—C10a—H102a | 109.4 (5) | O1c—C3—H32 | 109.4 (3) |
C10a—C11a—C12a | 110.05 (16) | H31—C3—H32 | 109.3 (5) |
C10a—C11a—H111a | 109.4 (4) | C3—O1c—C1c | 117.1 (2) |
C10a—C11a—H112a | 109.4 (4) | O1c—C1c—C2c | 111.05 (17) |
C12a—C11a—H111a | 109.3 (3) | O1c—C1c—O2c | 124.5 (2) |
C12a—C11a—H112a | 109.3 (4) | C2c—C1c—O2c | 124.4 (2) |
H111a—C11a—H112a | 109.4 (5) | C1c—C2c—C3c | 109.92 (16) |
C11a—C12a—H121a | 109.5 (4) | C1c—C2c—H21c | 109.4 (4) |
C11a—C12a—H122a | 109.5 (3) | C1c—C2c—H22c | 109.4 (4) |
C11a—C12a—H123a | 109.5 (4) | C3c—C2c—H21c | 109.4 (3) |
H121a—C12a—H122a | 109.5 (5) | C3c—C2c—H22c | 109.4 (4) |
H121a—C12a—H123a | 109.5 (5) | H21c—C2c—H22c | 109.4 (5) |
H122a—C12a—H123a | 109.5 (5) | C2c—C3c—C4c | 110.06 (15) |
O1a—C1—C2 | 110.12 (17) | C2c—C3c—H31c | 109.4 (3) |
O1a—C1—H11 | 109.3 (4) | C2c—C3c—H32c | 109.4 (4) |
O1a—C1—H12 | 109.4 (4) | C4c—C3c—H31c | 109.3 (4) |
C2—C1—H11 | 109.3 (4) | C4c—C3c—H32c | 109.3 (3) |
C2—C1—H12 | 109.4 (4) | H31c—C3c—H32c | 109.4 (5) |
H11—C1—H12 | 109.4 (4) | C3c—C4c—C5c | 109.89 (15) |
C1—C2—O1b | 109.95 (17) | C3c—C4c—H41c | 109.4 (3) |
C1—C2—C3 | 109.94 (15) | C3c—C4c—H42c | 109.4 (4) |
C1—C2—H21 | 109.4 (4) | C5c—C4c—H41c | 109.4 (4) |
O1b—C2—C3 | 108.6 (2) | C5c—C4c—H42c | 109.4 (3) |
O1b—C2—H21 | 109.5 (4) | H41c—C4c—H42c | 109.4 (5) |
C3—C2—H21 | 109.5 (4) | C4c—C5c—C6c | 110.06 (15) |
C2—O1b—C1b | 117.0 (2) | C4c—C5c—H51c | 109.3 (4) |
O1b—C1b—C2b | 111.03 (17) | C4c—C5c—H52c | 109.4 (3) |
O1b—C1b—O2b | 124.4 (2) | C6c—C5c—H51c | 109.4 (3) |
C2b—C1b—O2b | 124.5 (2) | C6c—C5c—H52c | 109.3 (4) |
C1b—C2b—C3b | 109.98 (15) | H51c—C5c—H52c | 109.4 (5) |
C1b—C2b—H21b | 109.4 (4) | C5c—C6c—C7c | 109.93 (15) |
C1b—C2b—H22b | 109.4 (3) | C5c—C6c—H61c | 109.4 (3) |
C3b—C2b—H21b | 109.4 (3) | C5c—C6c—H62c | 109.4 (4) |
C3b—C2b—H22b | 109.4 (3) | C7c—C6c—H61c | 109.4 (4) |
H21b—C2b—H22b | 109.4 (5) | C7c—C6c—H62c | 109.4 (3) |
C2b—C3b—C4b | 110.06 (16) | H61c—C6c—H62c | 109.4 (5) |
C2b—C3b—H31b | 109.4 (3) | C6c—C7c—C8c | 109.96 (15) |
C2b—C3b—H32b | 109.3 (3) | C6c—C7c—H71c | 109.4 (4) |
C4b—C3b—H31b | 109.4 (4) | C6c—C7c—H72c | 109.4 (3) |
C4b—C3b—H32b | 109.4 (3) | C8c—C7c—H71c | 109.3 (3) |
H31b—C3b—H32b | 109.4 (4) | C8c—C7c—H72c | 109.4 (4) |
C3b—C4b—C5b | 110.00 (16) | H71c—C7c—H72c | 109.4 (5) |
C3b—C4b—H41b | 109.4 (3) | C7c—C8c—C9c | 110.01 (15) |
C3b—C4b—H42b | 109.4 (4) | C7c—C8c—H81c | 109.4 (3) |
C5b—C4b—H41b | 109.4 (3) | C7c—C8c—H82c | 109.4 (4) |
C5b—C4b—H42b | 109.4 (3) | C9c—C8c—H81c | 109.4 (4) |
H41b—C4b—H42b | 109.4 (4) | C9c—C8c—H82c | 109.4 (3) |
C4b—C5b—C6b | 110.07 (16) | H81c—C8c—H82c | 109.4 (5) |
C4b—C5b—H51b | 109.4 (3) | C8c—C9c—C10c | 109.85 (15) |
C4b—C5b—H52b | 109.4 (3) | C8c—C9c—H91c | 109.4 (4) |
C6b—C5b—H51b | 109.3 (4) | C8c—C9c—H92c | 109.4 (3) |
C6b—C5b—H52b | 109.4 (3) | C10c—C9c—H91c | 109.4 (3) |
H51b—C5b—H52b | 109.4 (4) | C10c—C9c—H92c | 109.4 (4) |
C5b—C6b—C7b | 109.98 (16) | H91c—C9c—H92c | 109.4 (5) |
C5b—C6b—H61b | 109.4 (3) | C9c—C10c—C11c | 110.00 (16) |
C5b—C6b—H62b | 109.4 (4) | C9c—C10c—H101c | 109.3 (3) |
C7b—C6b—H61b | 109.3 (3) | C9c—C10c—H102c | 109.4 (4) |
C7b—C6b—H62b | 109.4 (3) | C11c—C10c—H101c | 109.4 (4) |
H61b—C6b—H62b | 109.4 (4) | C11c—C10c—H102c | 109.4 (3) |
C6b—C7b—C8b | 110.02 (16) | H101c—C10c—H102c | 109.4 (5) |
C6b—C7b—H71b | 109.4 (3) | C10c—C11c—C12c | 109.90 (16) |
C6b—C7b—H72b | 109.4 (3) | C10c—C11c—H111c | 109.3 (4) |
C8b—C7b—H71b | 109.4 (3) | C10c—C11c—H112c | 109.4 (4) |
C8b—C7b—H72b | 109.3 (4) | C12c—C11c—H111c | 109.4 (4) |
H71b—C7b—H72b | 109.4 (4) | C12c—C11c—H112c | 109.4 (3) |
C7b—C8b—C9b | 109.97 (19) | H111c—C11c—H112c | 109.4 (5) |
C7b—C8b—H81b | 109.4 (3) | C11c—C12c—H121c | 109.5 (4) |
C7b—C8b—H82b | 109.4 (4) | C11c—C12c—H122c | 109.5 (4) |
C9b—C8b—H81b | 109.4 (4) | C11c—C12c—H123c | 109.5 (4) |
C9b—C8b—H82b | 109.4 (3) | H121c—C12c—H122c | 109.4 (5) |
H81b—C8b—H82b | 109.4 (4) | H121c—C12c—H123c | 109.5 (5) |
C8b—C9b—C10b | 122.1 (3) | H122c—C12c—H123c | 109.5 (5) |
(III) 1,3-dilauroyl-2-oleoylglycerol
top
Crystal data top
C45H84O6 | Z = 4 |
Mr = 721.2 | Dx = 1.034 Mg m−3 |
Monoclinic, Cc | Melting point: 290.5 K |
Hall symbol: C -2yc | Synchrotron radiation, λ = 0.850047 Å |
a = 5.44890 (6) Å | T = 243 K |
b = 104.424 (3) Å | Particle morphology: solid fat |
c = 8.14280 (14) Å | white |
β = 88.5014 (11)° | cylinder, 20 × 1.5 mm |
V = 4631.63 (17) Å3 | Specimen preparation: Prepared at 283 K |
Data collection top
Radiation source: synchrotron, BM16 ESRF | Data collection mode: transmission |
Specimen mounting: glass capillary | Scan method: step |
Refinement top
Least-squares matrix: full | 416 parameters |
Rp = 0.066 | 422 restraints |
Rwp = 0.090 | H-atom parameters constrained |
Rexp = 0.039 | (Δ/σ)max = 0.42 |
R(F2) = 0.09203 | Background 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 | x | y | z | Uiso*/Ueq | |
O1a | 1.01382 (6) | 0.629695 (9) | 0.36835 (10) | 0.0253* | |
C1a | 1.09533 (6) | 0.618331 (1) | 0.41931 (9) | 0.0253* | |
C2a | 0.88639 (6) | 0.609066 (4) | 0.44550 (6) | 0.0253* | |
O2a | 1.3079 (3) | 0.615809 (5) | 0.4401 (2) | 0.0253* | |
C3a | 0.96867 (6) | 0.597818 (4) | 0.55045 (6) | 0.0253* | |
C4a | 0.74870 (6) | 0.589410 (4) | 0.59710 (6) | 0.0253* | |
C5a | 0.83420 (6) | 0.577513 (4) | 0.68844 (6) | 0.0253* | |
C6a | 0.61421 (6) | 0.569097 (4) | 0.73496 (6) | 0.0253* | |
C7a | 0.70053 (6) | 0.556992 (4) | 0.82153 (6) | 0.0253* | |
C8a | 0.48054 (6) | 0.548758 (4) | 0.87184 (6) | 0.0253* | |
C9a | 0.56678 (6) | 0.536604 (4) | 0.95591 (6) | 0.0253* | |
C10a | 0.34655 (6) | 0.528376 (4) | 1.00661 (6) | 0.0253* | |
C11a | 0.43308 (6) | 0.516135 (4) | 1.08936 (6) | 0.0253* | |
C12a | 0.21283 (8) | 0.507962 (4) | 1.14130 (6) | 0.0253* | |
C1 | 1.19586 (6) | 0.640097 (4) | 0.35186 (5) | 0.0253* | |
C2 | 1.11962 (6) | 0.649377 (1) | 0.22191 (6) | 0.0253* | |
O1b | 1.31723 (6) | 0.658803 (9) | 0.18952 (11) | 0.0253* | |
C1b | 1.25651 (6) | 0.669479 (1) | 0.10967 (7) | 0.0253* | |
C2b | 1.47189 (7) | 0.678494 (4) | 0.09463 (5) | 0.0253* | |
O2b | 1.0567 (3) | 0.671603 (5) | 0.05679 (16) | 0.0253* | |
C3b | 1.43879 (7) | 0.687524 (4) | −0.05022 (5) | 0.0253* | |
C4b | 1.61612 (7) | 0.698775 (4) | −0.03895 (5) | 0.0253* | |
C5b | 1.58244 (7) | 0.707808 (4) | −0.18334 (5) | 0.0253* | |
C6b | 1.75775 (7) | 0.719084 (4) | −0.17146 (5) | 0.0253* | |
C7b | 1.72010 (7) | 0.728263 (4) | −0.31395 (5) | 0.0253* | |
C8b | 1.88252 (8) | 0.739998 (4) | −0.29563 (5) | 0.0253* | |
C9b | 1.84379 (16) | 0.749090 (5) | −0.43535 (7) | 0.0253* | |
C10b | 1.82792 (6) | 0.761719 (1) | −0.41739 (3) | 0.0253* | |
C11b | 1.79199 (8) | 0.768254 (1) | −0.25400 (3) | 0.0253* | |
C12b | 1.67792 (7) | 0.781414 (1) | −0.27744 (3) | 0.0253* | |
C13b | 1.66272 (8) | 0.788520 (1) | −0.11303 (3) | 0.0253* | |
C14b | 1.55783 (7) | 0.801844 (1) | −0.13725 (3) | 0.0253* | |
C15b | 1.52648 (9) | 0.808585 (1) | 0.02835 (3) | 0.0253* | |
C16b | 1.41022 (9) | 0.821748 (1) | 0.00493 (4) | 0.0253* | |
C17b | 1.39622 (10) | 0.828866 (1) | 0.16814 (4) | 0.0253* | |
C18b | 1.27407 (10) | 0.841860 (1) | 0.14566 (4) | 0.0253* | |
C3 | 1.07103 (7) | 0.642349 (4) | 0.06502 (5) | 0.0253* | |
O1c | 1.28809 (7) | 0.634727 (8) | 0.01471 (7) | 0.0253* | |
C1c | 1.27280 (6) | 0.627944 (4) | −0.12302 (4) | 0.0253* | |
C2c | 1.49644 (7) | 0.619616 (4) | −0.14920 (4) | 0.0253* | |
O2c | 1.10893 (19) | 0.628831 (7) | −0.21794 (9) | 0.0253* | |
C3c | 1.52923 (7) | 0.610892 (4) | −0.00030 (5) | 0.0253* | |
C4c | 1.35912 (7) | 0.599333 (4) | −0.01103 (5) | 0.0253* | |
C5c | 1.41278 (7) | 0.589878 (4) | 0.12620 (5) | 0.0253* | |
C6c | 1.21754 (7) | 0.579387 (4) | 0.13234 (5) | 0.0253* | |
C7c | 1.27335 (7) | 0.569816 (4) | 0.26790 (5) | 0.0253* | |
C8c | 1.07831 (7) | 0.559310 (4) | 0.27383 (5) | 0.0253* | |
C9c | 1.13479 (7) | 0.549703 (4) | 0.40893 (5) | 0.0253* | |
C10c | 0.94138 (7) | 0.539110 (4) | 0.41358 (5) | 0.0253* | |
C11c | 0.98996 (7) | 0.529906 (4) | 0.55456 (5) | 0.0253* | |
C12c | 0.80029 (8) | 0.519211 (4) | 0.55718 (5) | 0.0253* | |
H121a | 0.10462 (19) | 0.512921 (10) | 1.21922 (14) | 0.0506* | |
H122a | 0.11831 (19) | 0.505585 (9) | 1.04213 (18) | 0.0506* | |
H123a | 0.27101 (17) | 0.500013 (14) | 1.19656 (12) | 0.0506* | |
H111a | 0.52859 (19) | 0.518399 (8) | 1.18836 (18) | 0.0506* | |
H112a | 0.54037 (19) | 0.511188 (10) | 1.01056 (14) | 0.0506* | |
H101a | 0.25212 (19) | 0.526112 (8) | 0.90699 (18) | 0.0506* | |
H102a | 0.23823 (19) | 0.533284 (10) | 1.08504 (14) | 0.0506* | |
H91a | 0.66021 (19) | 0.538939 (8) | 1.05561 (18) | 0.0506* | |
H92a | 0.67595 (19) | 0.531665 (9) | 0.87834 (14) | 0.0506* | |
H81a | 0.38750 (19) | 0.546426 (8) | 0.77209 (18) | 0.0506* | |
H82a | 0.37110 (19) | 0.553686 (10) | 0.94930 (14) | 0.0506* | |
H71a | 0.79233 (19) | 0.559433 (9) | 0.92162 (18) | 0.0506* | |
H72a | 0.81116 (19) | 0.552021 (10) | 0.74539 (13) | 0.0506* | |
H61a | 0.52616 (19) | 0.566662 (8) | 0.63331 (18) | 0.0506* | |
H62a | 0.50005 (19) | 0.573959 (10) | 0.81017 (13) | 0.0506* | |
H51a | 0.91918 (19) | 0.580177 (9) | 0.79043 (19) | 0.0506* | |
H52a | 0.9509 (2) | 0.572558 (10) | 0.61611 (13) | 0.0506* | |
H41a | 0.66362 (18) | 0.586747 (9) | 0.49523 (18) | 0.0506* | |
H42a | 0.6320 (2) | 0.594372 (10) | 0.66951 (13) | 0.0506* | |
H31a | 1.0924 (2) | 0.592623 (10) | 0.48687 (12) | 0.0506* | |
H32a | 1.04443 (18) | 0.601146 (9) | 0.65255 (19) | 0.0506* | |
H21a | 0.7460 (2) | 0.613545 (9) | 0.50259 (12) | 0.0506* | |
H22a | 0.83246 (17) | 0.605808 (9) | 0.3367 (2) | 0.0506* | |
H11 | 1.20762 (16) | 0.644697 (9) | 0.4594 (2) | 0.0506* | |
H12 | 1.3597 (3) | 0.636386 (9) | 0.32050 (11) | 0.0506* | |
H181b | 1.36986 (18) | 0.846952 (10) | 0.06218 (14) | 0.0506* | |
H182b | 1.1027 (5) | 0.840592 (8) | 0.10736 (11) | 0.0506* | |
H183b | 1.26929 (16) | 0.846549 (10) | 0.2526 (2) | 0.0506* | |
H171b | 1.5659 (5) | 0.830145 (8) | 0.20928 (11) | 0.0506* | |
H172b | 1.29818 (18) | 0.823713 (10) | 0.24982 (14) | 0.0506* | |
H161b | 1.2408 (4) | 0.820674 (8) | −0.03766 (11) | 0.0506* | |
H162b | 1.51193 (18) | 0.826789 (10) | −0.07584 (14) | 0.0506* | |
H151b | 1.6907 (4) | 0.809628 (8) | 0.07870 (12) | 0.0506* | |
H152b | 1.41829 (19) | 0.803309 (10) | 0.10272 (13) | 0.0506* | |
H141b | 1.3946 (4) | 0.801156 (8) | −0.18992 (12) | 0.0506* | |
H142b | 1.6720 (2) | 0.806912 (10) | −0.20976 (13) | 0.0506* | |
H131b | 1.8308 (4) | 0.789231 (8) | −0.06743 (11) | 0.0506* | |
H132b | 1.55434 (19) | 0.783648 (9) | −0.03435 (14) | 0.0506* | |
H121b | 1.5091 (4) | 0.780407 (8) | −0.32099 (11) | 0.0506* | |
H122b | 1.78118 (19) | 0.786446 (10) | −0.35741 (14) | 0.0506* | |
H111b | 1.68099 (19) | 0.762946 (10) | −0.18182 (13) | 0.0506* | |
H112b | 1.9547 (4) | 0.769227 (8) | −0.20095 (12) | 0.0506* | |
H101b | 1.8359 (18) | 0.767161 (9) | −0.51840 (16) | 0.0506* | |
H91b | 1.8299 (10) | 0.745448 (8) | −0.5483 (2) | 0.0506* | |
H81b | 2.0583 (5) | 0.737285 (9) | −0.29589 (11) | 0.0506* | |
H82b | 1.84018 (16) | 0.744376 (9) | −0.1896 (2) | 0.0506* | |
H71b | 1.5445 (5) | 0.730984 (9) | −0.31464 (11) | 0.0506* | |
H72b | 1.76346 (16) | 0.723840 (9) | −0.4197 (2) | 0.0506* | |
H61b | 1.9305 (4) | 0.715880 (9) | −0.17544 (11) | 0.0506* | |
H62b | 1.72582 (16) | 0.723684 (9) | −0.0655 (2) | 0.0506* | |
H51b | 1.4098 (4) | 0.711028 (9) | −0.18183 (11) | 0.0506* | |
H52b | 1.61680 (16) | 0.703097 (9) | −0.2883 (2) | 0.0506* | |
H41b | 1.58305 (16) | 0.703506 (10) | 0.0661 (2) | 0.0506* | |
H42b | 1.7886 (4) | 0.695495 (9) | −0.04100 (11) | 0.0506* | |
H31b | 1.47220 (16) | 0.682777 (9) | −0.1551 (2) | 0.0506* | |
H32b | 1.2663 (4) | 0.690807 (9) | −0.04854 (11) | 0.0506* | |
H21b | 1.48350 (16) | 0.683616 (10) | 0.19803 (19) | 0.0506* | |
H22b | 1.6262 (3) | 0.673436 (10) | 0.07700 (11) | 0.0506* | |
H21 | 0.9670 (3) | 0.653953 (9) | 0.25996 (11) | 0.0506* | |
H121c | 0.6335 (3) | 0.522911 (9) | 0.57854 (11) | 0.0506* | |
H122c | 0.80416 (16) | 0.514723 (9) | 0.4488 (2) | 0.0506* | |
H123c | 0.83877 (16) | 0.512972 (11) | 0.64597 (15) | 0.0506* | |
H111c | 0.97988 (16) | 0.534670 (10) | 0.6609 (2) | 0.0506* | |
H112c | 1.1576 (4) | 0.526143 (9) | 0.53952 (11) | 0.0506* | |
H101c | 0.94823 (16) | 0.534312 (9) | 0.3075 (2) | 0.0506* | |
H102c | 0.7750 (3) | 0.543003 (9) | 0.42978 (11) | 0.0506* | |
H91c | 1.13414 (16) | 0.554195 (9) | 0.5172 (2) | 0.0506* | |
H92c | 1.3003 (3) | 0.545852 (9) | 0.38664 (11) | 0.0506* | |
H81c | 1.07706 (16) | 0.554797 (9) | 0.1656 (2) | 0.0506* | |
H82c | 0.9136 (3) | 0.563237 (9) | 0.29681 (11) | 0.0506* | |
H71c | 1.27409 (16) | 0.574351 (9) | 0.3758 (2) | 0.0506* | |
H72c | 1.4382 (3) | 0.565882 (9) | 0.24541 (11) | 0.0506* | |
H61c | 1.21652 (16) | 0.574849 (9) | 0.0244 (2) | 0.0506* | |
H62c | 1.0530 (3) | 0.583327 (9) | 0.15490 (11) | 0.0506* | |
H51c | 1.41206 (16) | 0.594505 (9) | 0.2335 (2) | 0.0506* | |
H52c | 1.5778 (3) | 0.585922 (9) | 0.10532 (11) | 0.0506* | |
H41c | 1.38577 (16) | 0.595036 (9) | −0.1196 (2) | 0.0506* | |
H42c | 1.1846 (4) | 0.602248 (9) | −0.00006 (11) | 0.0506* | |
H31c | 1.7036 (5) | 0.607891 (9) | 0.00200 (11) | 0.0506* | |
H32c | 1.48898 (16) | 0.615782 (10) | 0.10251 (19) | 0.0506* | |
H21c | 1.47591 (16) | 0.614253 (10) | −0.24945 (18) | 0.0506* | |
H22c | 1.6451 (3) | 0.625168 (10) | −0.16435 (11) | 0.0506* | |
H31 | 1.03410 (16) | 0.648672 (11) | −0.02324 (15) | 0.0506* | |
H32 | 0.9271 (3) | 0.636525 (10) | 0.08243 (11) | 0.0506* | |
Geometric parameters (Å, º) top
O1a—C1a | 1.3369 (9) | O1c—C3 | 1.4748 (7) |
O1a—C1 | 1.4747 (8) | O1c—C1c | 1.3310 (8) |
C1a—O1a | 1.3369 (9) | C1c—O1c | 1.3310 (8) |
C1a—C2a | 1.5050 (5) | C1c—C2c | 1.5077 (6) |
C1a—O2a | 1.2039 (17) | C1c—O2c | 1.1997 (10) |
C2a—C1a | 1.5050 (5) | C2c—C1c | 1.5077 (6) |
C2a—C3a | 1.5268 (6) | C2c—C3c | 1.5307 (6) |
C2a—H21a | 1.0008 (12) | C2c—H21c | 0.9987 (14) |
C2a—H22a | 1.0006 (17) | C2c—H22c | 1.0009 (14) |
O2a—C1a | 1.2039 (17) | O2c—C1c | 1.1997 (10) |
C3a—C2a | 1.5268 (6) | C3c—C2c | 1.5307 (6) |
C3a—C4a | 1.5258 (5) | C3c—C4c | 1.5258 (6) |
C3a—H31a | 0.9994 (11) | C3c—H31c | 1.001 (3) |
C3a—H32a | 1.0001 (15) | C3c—H32c | 1.0001 (15) |
C4a—C3a | 1.5258 (5) | C4c—C3c | 1.5258 (6) |
C4a—C5a | 1.5270 (6) | C4c—C5c | 1.5251 (6) |
C4a—H41a | 1.0003 (15) | C4c—H41c | 0.9987 (17) |
C4a—H42a | 1.0003 (11) | C4c—H42c | 1.000 (2) |
C5a—C4a | 1.5270 (6) | C5c—C4c | 1.5251 (6) |
C5a—C6a | 1.5261 (5) | C5c—C6c | 1.5270 (6) |
C5a—H51a | 1.0008 (15) | C5c—H51c | 0.9986 (17) |
C5a—H52a | 0.9998 (11) | C5c—H52c | 0.9998 (17) |
C6a—C5a | 1.5261 (5) | C6c—C5c | 1.5270 (6) |
C6a—C7a | 1.5275 (6) | C6c—C7c | 1.5256 (6) |
C6a—H61a | 1.0003 (15) | C6c—H61c | 0.9984 (17) |
C6a—H62a | 1.0000 (11) | C6c—H62c | 0.9992 (17) |
C7a—C6a | 1.5275 (6) | C7c—C6c | 1.5256 (6) |
C7a—C8a | 1.5226 (5) | C7c—C8c | 1.5273 (6) |
C7a—H71a | 1.0003 (14) | C7c—H71c | 0.9984 (17) |
C7a—H72a | 0.9988 (11) | C7c—H72c | 1.0003 (17) |
C8a—C7a | 1.5226 (5) | C8c—C7c | 1.5273 (6) |
C8a—C9a | 1.5222 (6) | C8c—C9c | 1.5261 (6) |
C8a—H81a | 0.9988 (14) | C8c—H81c | 0.9993 (17) |
C8a—H82a | 0.9993 (11) | C8c—H82c | 0.9998 (17) |
C9a—C8a | 1.5222 (6) | C9c—C8c | 1.5261 (6) |
C9a—C10a | 1.5241 (5) | C9c—C10c | 1.5276 (6) |
C9a—H91a | 0.9996 (14) | C9c—H91c | 0.9988 (17) |
C9a—H92a | 0.9996 (11) | C9c—H92c | 0.9995 (18) |
C10a—C9a | 1.5241 (5) | C10c—C9c | 1.5276 (6) |
C10a—C11a | 1.5254 (6) | C10c—C11c | 1.5257 (6) |
C10a—H101a | 1.0003 (14) | C10c—H101c | 0.9986 (16) |
C10a—H102a | 0.9995 (11) | C10c—H102c | 0.9991 (18) |
C11a—C10a | 1.5254 (6) | C11c—C10c | 1.5257 (6) |
C11a—C12a | 1.5235 (6) | C11c—C12c | 1.5214 (6) |
C11a—H111a | 0.9993 (14) | C11c—H111c | 0.9986 (16) |
C11a—H112a | 1.0003 (12) | C11c—H112c | 0.9989 (19) |
C12a—C11a | 1.5235 (6) | C12c—C11c | 1.5214 (6) |
C12a—H121a | 0.9994 (12) | C12c—H121c | 0.9988 (18) |
C12a—H122a | 1.0004 (14) | C12c—H122c | 0.9990 (17) |
C12a—H123a | 0.9997 (14) | C12c—H123c | 0.9995 (13) |
C1—O1a | 1.4747 (8) | H121a—C12a | 0.9994 (12) |
C1—C2 | 1.5014 (6) | H122a—C12a | 1.0004 (14) |
C1—H11 | 1.0023 (17) | H123a—C12a | 0.9997 (14) |
C1—H12 | 1.0003 (17) | H111a—C11a | 0.9993 (14) |
C2—C1 | 1.5014 (6) | H112a—C11a | 1.0003 (12) |
C2—O1b | 1.4775 (8) | H101a—C10a | 1.0003 (14) |
C2—C3 | 1.5028 (6) | H102a—C10a | 0.9995 (11) |
C2—H21 | 1.0012 (14) | H91a—C9a | 0.9996 (14) |
O1b—C2 | 1.4775 (8) | H92a—C9a | 0.9996 (11) |
O1b—C1b | 1.3366 (10) | H81a—C8a | 0.9988 (14) |
C1b—O1b | 1.3366 (10) | H82a—C8a | 0.9993 (11) |
C1b—C2b | 1.5070 (5) | H71a—C7a | 1.0003 (14) |
C1b—O2b | 1.2017 (14) | H72a—C7a | 0.9988 (11) |
C2b—C1b | 1.5070 (5) | H61a—C6a | 1.0003 (15) |
C2b—C3b | 1.5245 (6) | H62a—C6a | 1.0000 (11) |
C2b—H21b | 1.0009 (15) | H51a—C5a | 1.0008 (15) |
C2b—H22b | 0.9999 (14) | H52a—C5a | 0.9998 (11) |
O2b—C1b | 1.2017 (14) | H41a—C4a | 1.0003 (15) |
C3b—C2b | 1.5245 (6) | H42a—C4a | 1.0003 (11) |
C3b—C4b | 1.5255 (6) | H31a—C3a | 0.9994 (11) |
C3b—H31b | 1.0002 (15) | H32a—C3a | 1.0001 (15) |
C3b—H32b | 1.000 (2) | H21a—C2a | 1.0008 (12) |
C4b—C3b | 1.5255 (6) | H22a—C2a | 1.0006 (17) |
C4b—C5b | 1.5222 (6) | H11—C1 | 1.0023 (17) |
C4b—H41b | 0.9999 (16) | H12—C1 | 1.0003 (17) |
C4b—H42b | 1.000 (2) | H181b—C18b | 0.9993 (12) |
C5b—C4b | 1.5222 (6) | H182b—C18b | 1.001 (3) |
C5b—C6b | 1.5209 (6) | H183b—C18b | 0.9984 (16) |
C5b—H51b | 0.999 (2) | H171b—C17b | 1.001 (2) |
C5b—H52b | 0.9994 (15) | H172b—C17b | 0.9994 (12) |
C6b—C5b | 1.5209 (6) | H161b—C16b | 1.001 (2) |
C6b—C7b | 1.5230 (6) | H162b—C16b | 0.9989 (11) |
C6b—H61b | 0.999 (2) | H151b—C15b | 1.000 (2) |
C6b—H62b | 0.9991 (16) | H152b—C15b | 0.9995 (11) |
C7b—C6b | 1.5230 (6) | H141b—C14b | 0.9999 (19) |
C7b—C8b | 1.5212 (6) | H142b—C14b | 0.9982 (11) |
C7b—H71b | 0.999 (3) | H131b—C13b | 1.000 (2) |
C7b—H72b | 0.9996 (16) | H132b—C13b | 0.9991 (11) |
C8b—C7b | 1.5212 (6) | H121b—C12b | 1.000 (2) |
C8b—C9b | 1.5010 (7) | H122b—C12b | 0.9988 (11) |
C8b—H81b | 0.999 (3) | H111b—C11b | 0.9999 (11) |
C8b—H82b | 0.9984 (16) | H112b—C11b | 1.0017 (19) |
C9b—C8b | 1.5010 (7) | H101b—C10b | 0.9998 (12) |
C9b—C10b | 1.3294 (6) | H91b—C9b | 1.000 (2) |
C9b—H91b | 1.000 (2) | H81b—C8b | 0.999 (3) |
C10b—C9b | 1.3294 (6) | H82b—C8b | 0.9984 (16) |
C10b—C11b | 1.5035 (3) | H71b—C7b | 0.999 (3) |
C10b—H101b | 0.9998 (12) | H72b—C7b | 0.9996 (16) |
C11b—C10b | 1.5035 (3) | H61b—C6b | 0.999 (2) |
C11b—C12b | 1.5223 (3) | H62b—C6b | 0.9991 (16) |
C11b—H111b | 0.9999 (11) | H51b—C5b | 0.999 (2) |
C11b—H112b | 1.0017 (19) | H52b—C5b | 0.9994 (15) |
C12b—C11b | 1.5223 (3) | H41b—C4b | 0.9999 (16) |
C12b—C13b | 1.5310 (3) | H42b—C4b | 1.000 (2) |
C12b—H121b | 1.000 (2) | H31b—C3b | 1.0002 (15) |
C12b—H122b | 0.9988 (11) | H32b—C3b | 1.000 (2) |
C13b—C12b | 1.5310 (3) | H21b—C2b | 1.0009 (15) |
C13b—C14b | 1.5190 (3) | H22b—C2b | 0.9999 (14) |
C13b—H131b | 1.000 (2) | H21—C2 | 1.0012 (14) |
C13b—H132b | 0.9991 (11) | H121c—C12c | 0.9988 (18) |
C14b—C13b | 1.5190 (3) | H122c—C12c | 0.9990 (17) |
C14b—C15b | 1.5268 (3) | H123c—C12c | 0.9995 (13) |
C14b—H141b | 0.9999 (19) | H111c—C11c | 0.9986 (16) |
C14b—H142b | 0.9982 (11) | H112c—C11c | 0.9989 (19) |
C15b—C14b | 1.5268 (3) | H101c—C10c | 0.9986 (16) |
C15b—C16b | 1.5275 (3) | H102c—C10c | 0.9991 (18) |
C15b—H151b | 1.000 (2) | H91c—C9c | 0.9988 (17) |
C15b—H152b | 0.9995 (11) | H92c—C9c | 0.9995 (18) |
C16b—C15b | 1.5275 (3) | H81c—C8c | 0.9993 (17) |
C16b—C17b | 1.5229 (4) | H82c—C8c | 0.9998 (17) |
C16b—H161b | 1.001 (2) | H71c—C7c | 0.9984 (17) |
C16b—H162b | 0.9989 (11) | H72c—C7c | 1.0003 (17) |
C17b—C16b | 1.5229 (4) | H61c—C6c | 0.9984 (17) |
C17b—C18b | 1.5245 (4) | H62c—C6c | 0.9992 (17) |
C17b—H171b | 1.001 (2) | H51c—C5c | 0.9986 (17) |
C17b—H172b | 0.9994 (12) | H52c—C5c | 0.9998 (17) |
C18b—C17b | 1.5245 (4) | H41c—C4c | 0.9987 (17) |
C18b—H181b | 0.9993 (12) | H42c—C4c | 1.000 (2) |
C18b—H182b | 1.001 (3) | H31c—C3c | 1.001 (3) |
C18b—H183b | 0.9984 (16) | H32c—C3c | 1.0001 (15) |
C3—C2 | 1.5028 (6) | H21c—C2c | 0.9987 (14) |
C3—O1c | 1.4748 (7) | H22c—C2c | 1.0009 (14) |
C3—H31 | 1.0003 (13) | H31—C3 | 1.0003 (13) |
C3—H32 | 0.9996 (13) | H32—C3 | 0.9996 (13) |
| | | |
C1a—O1a—C1 | 117.00 (3) | C8b—C9b—H91b | 118.18 (8) |
O1a—C1a—C2a | 111.00 (3) | C10b—C9b—H91b | 118.18 (8) |
O1a—C1a—O2a | 124.50 (5) | C9b—C10b—C11b | 123.66 (3) |
C2a—C1a—O2a | 124.50 (5) | C9b—C10b—H101b | 118.17 (8) |
C1a—C2a—C3a | 109.98 (3) | C11b—C10b—H101b | 118.16 (9) |
C1a—C2a—H21a | 109.37 (7) | C10b—C11b—C12b | 110.06 (2) |
C1a—C2a—H22a | 109.37 (8) | C10b—C11b—H111b | 109.35 (6) |
C3a—C2a—H21a | 109.37 (7) | C10b—C11b—H112b | 109.35 (7) |
C3a—C2a—H22a | 109.36 (7) | C12b—C11b—H111b | 109.36 (6) |
H21a—C2a—H22a | 109.37 (9) | C12b—C11b—H112b | 109.36 (5) |
C2a—C3a—C4a | 109.99 (3) | H111b—C11b—H112b | 109.35 (9) |
C2a—C3a—H31a | 109.37 (7) | C11b—C12b—C13b | 109.93 (2) |
C2a—C3a—H32a | 109.37 (7) | C11b—C12b—H121b | 109.38 (5) |
C4a—C3a—H31a | 109.37 (7) | C11b—C12b—H122b | 109.38 (6) |
C4a—C3a—H32a | 109.37 (8) | C13b—C12b—H121b | 109.38 (7) |
H31a—C3a—H32a | 109.37 (9) | C13b—C12b—H122b | 109.38 (6) |
C3a—C4a—C5a | 109.98 (3) | H121b—C12b—H122b | 109.38 (9) |
C3a—C4a—H41a | 109.37 (8) | C12b—C13b—C14b | 110.02 (2) |
C3a—C4a—H42a | 109.37 (7) | C12b—C13b—H131b | 109.36 (7) |
C5a—C4a—H41a | 109.37 (7) | C12b—C13b—H132b | 109.36 (6) |
C5a—C4a—H42a | 109.37 (7) | C14b—C13b—H131b | 109.36 (5) |
H41a—C4a—H42a | 109.37 (9) | C14b—C13b—H132b | 109.36 (6) |
C4a—C5a—C6a | 109.98 (3) | H131b—C13b—H132b | 109.36 (9) |
C4a—C5a—H51a | 109.37 (7) | C13b—C14b—C15b | 109.96 (2) |
C4a—C5a—H52a | 109.37 (7) | C13b—C14b—H141b | 109.37 (5) |
C6a—C5a—H51a | 109.37 (8) | C13b—C14b—H142b | 109.37 (6) |
C6a—C5a—H52a | 109.37 (7) | C15b—C14b—H141b | 109.37 (7) |
H51a—C5a—H52a | 109.37 (9) | C15b—C14b—H142b | 109.37 (6) |
C5a—C6a—C7a | 109.98 (3) | H141b—C14b—H142b | 109.38 (9) |
C5a—C6a—H61a | 109.37 (8) | C14b—C15b—C16b | 109.99 (2) |
C5a—C6a—H62a | 109.37 (7) | C14b—C15b—H151b | 109.37 (7) |
C7a—C6a—H61a | 109.37 (6) | C14b—C15b—H152b | 109.36 (6) |
C7a—C6a—H62a | 109.37 (7) | C16b—C15b—H151b | 109.37 (5) |
H61a—C6a—H62a | 109.37 (9) | C16b—C15b—H152b | 109.37 (6) |
C6a—C7a—C8a | 109.98 (3) | H151b—C15b—H152b | 109.37 (9) |
C6a—C7a—H71a | 109.37 (6) | C15b—C16b—C17b | 109.98 (2) |
C6a—C7a—H72a | 109.37 (7) | C15b—C16b—H161b | 109.37 (5) |
C8a—C7a—H71a | 109.37 (8) | C15b—C16b—H162b | 109.37 (6) |
C8a—C7a—H72a | 109.37 (7) | C17b—C16b—H161b | 109.37 (7) |
H71a—C7a—H72a | 109.37 (9) | C17b—C16b—H162b | 109.37 (6) |
C7a—C8a—C9a | 109.98 (3) | H161b—C16b—H162b | 109.37 (9) |
C7a—C8a—H81a | 109.37 (8) | C16b—C17b—C18b | 109.98 (3) |
C7a—C8a—H82a | 109.37 (7) | C16b—C17b—H171b | 109.37 (7) |
C9a—C8a—H81a | 109.37 (6) | C16b—C17b—H172b | 109.37 (6) |
C9a—C8a—H82a | 109.37 (7) | C18b—C17b—H171b | 109.37 (6) |
H81a—C8a—H82a | 109.37 (9) | C18b—C17b—H172b | 109.37 (6) |
C8a—C9a—C10a | 109.98 (3) | H171b—C17b—H172b | 109.37 (9) |
C8a—C9a—H91a | 109.37 (6) | C17b—C18b—H181b | 109.47 (6) |
C8a—C9a—H92a | 109.37 (7) | C17b—C18b—H182b | 109.48 (6) |
C10a—C9a—H91a | 109.37 (8) | C17b—C18b—H183b | 109.47 (7) |
C10a—C9a—H92a | 109.37 (7) | H181b—C18b—H182b | 109.47 (9) |
H91a—C9a—H92a | 109.37 (9) | H181b—C18b—H183b | 109.47 (9) |
C9a—C10a—C11a | 109.98 (3) | H182b—C18b—H183b | 109.47 (9) |
C9a—C10a—H101a | 109.37 (8) | C2—C3—O1c | 109.99 (4) |
C9a—C10a—H102a | 109.36 (7) | C2—C3—H31 | 109.37 (8) |
C11a—C10a—H101a | 109.37 (6) | C2—C3—H32 | 109.37 (6) |
C11a—C10a—H102a | 109.37 (7) | O1c—C3—H31 | 109.37 (7) |
H101a—C10a—H102a | 109.37 (9) | O1c—C3—H32 | 109.37 (8) |
C10a—C11a—C12a | 109.98 (3) | H31—C3—H32 | 109.37 (9) |
C10a—C11a—H111a | 109.37 (7) | C3—O1c—C1c | 116.99 (4) |
C10a—C11a—H112a | 109.37 (7) | O1c—C1c—C2c | 110.97 (3) |
C12a—C11a—H111a | 109.37 (8) | O1c—C1c—O2c | 124.46 (5) |
C12a—C11a—H112a | 109.37 (7) | C2c—C1c—O2c | 124.47 (5) |
H111a—C11a—H112a | 109.37 (9) | C1c—C2c—C3c | 110.00 (3) |
C11a—C12a—H121a | 109.48 (7) | C1c—C2c—H21c | 109.37 (6) |
C11a—C12a—H122a | 109.47 (8) | C1c—C2c—H22c | 109.37 (8) |
C11a—C12a—H123a | 109.47 (7) | C3c—C2c—H21c | 109.37 (8) |
H121a—C12a—H122a | 109.47 (9) | C3c—C2c—H22c | 109.37 (7) |
H121a—C12a—H123a | 109.47 (9) | H21c—C2c—H22c | 109.37 (8) |
H122a—C12a—H123a | 109.47 (9) | C2c—C3c—C4c | 109.99 (3) |
O1a—C1—C2 | 109.98 (4) | C2c—C3c—H31c | 109.37 (6) |
O1a—C1—H11 | 109.37 (8) | C2c—C3c—H32c | 109.37 (8) |
O1a—C1—H12 | 109.37 (7) | C4c—C3c—H31c | 109.37 (8) |
C2—C1—H11 | 109.37 (8) | C4c—C3c—H32c | 109.37 (6) |
C2—C1—H12 | 109.37 (6) | H31c—C3c—H32c | 109.37 (8) |
H11—C1—H12 | 109.37 (9) | C3c—C4c—C5c | 109.99 (3) |
C1—C2—O1b | 110.00 (4) | C3c—C4c—H41c | 109.37 (6) |
C1—C2—C3 | 110.00 (3) | C3c—C4c—H42c | 109.37 (8) |
C1—C2—H21 | 109.44 (7) | C5c—C4c—H41c | 109.36 (8) |
O1b—C2—C3 | 108.51 (5) | C5c—C4c—H42c | 109.37 (6) |
O1b—C2—H21 | 109.44 (7) | H41c—C4c—H42c | 109.37 (9) |
C3—C2—H21 | 109.44 (7) | C4c—C5c—C6c | 109.98 (3) |
C2—O1b—C1b | 117.00 (4) | C4c—C5c—H51c | 109.37 (8) |
O1b—C1b—C2b | 111.00 (3) | C4c—C5c—H52c | 109.37 (6) |
O1b—C1b—O2b | 124.50 (5) | C6c—C5c—H51c | 109.37 (7) |
C2b—C1b—O2b | 124.50 (5) | C6c—C5c—H52c | 109.37 (8) |
C1b—C2b—C3b | 109.98 (3) | H51c—C5c—H52c | 109.37 (9) |
C1b—C2b—H21b | 109.37 (7) | C5c—C6c—C7c | 109.99 (3) |
C1b—C2b—H22b | 109.37 (8) | C5c—C6c—H61c | 109.37 (7) |
C3b—C2b—H21b | 109.37 (8) | C5c—C6c—H62c | 109.37 (7) |
C3b—C2b—H22b | 109.37 (6) | C7c—C6c—H61c | 109.37 (8) |
H21b—C2b—H22b | 109.37 (8) | C7c—C6c—H62c | 109.37 (6) |
C2b—C3b—C4b | 109.99 (3) | H61c—C6c—H62c | 109.37 (9) |
C2b—C3b—H31b | 109.37 (8) | C6c—C7c—C8c | 109.98 (3) |
C2b—C3b—H32b | 109.37 (6) | C6c—C7c—H71c | 109.37 (8) |
C4b—C3b—H31b | 109.37 (6) | C6c—C7c—H72c | 109.37 (6) |
C4b—C3b—H32b | 109.37 (8) | C8c—C7c—H71c | 109.37 (7) |
H31b—C3b—H32b | 109.37 (8) | C8c—C7c—H72c | 109.37 (8) |
C3b—C4b—C5b | 109.97 (3) | H71c—C7c—H72c | 109.37 (9) |
C3b—C4b—H41b | 109.37 (6) | C7c—C8c—C9c | 109.98 (3) |
C3b—C4b—H42b | 109.37 (8) | C7c—C8c—H81c | 109.37 (7) |
C5b—C4b—H41b | 109.37 (8) | C7c—C8c—H82c | 109.37 (7) |
C5b—C4b—H42b | 109.37 (6) | C9c—C8c—H81c | 109.37 (8) |
H41b—C4b—H42b | 109.37 (8) | C9c—C8c—H82c | 109.37 (6) |
C4b—C5b—C6b | 110.00 (3) | H81c—C8c—H82c | 109.37 (9) |
C4b—C5b—H51b | 109.36 (6) | C8c—C9c—C10c | 109.99 (3) |
C4b—C5b—H52b | 109.37 (8) | C8c—C9c—H91c | 109.37 (8) |
C6b—C5b—H51b | 109.36 (8) | C8c—C9c—H92c | 109.37 (6) |
C6b—C5b—H52b | 109.36 (6) | C10c—C9c—H91c | 109.37 (7) |
H51b—C5b—H52b | 109.37 (8) | C10c—C9c—H92c | 109.37 (8) |
C5b—C6b—C7b | 109.96 (3) | H91c—C9c—H92c | 109.37 (9) |
C5b—C6b—H61b | 109.37 (8) | C9c—C10c—C11c | 109.98 (3) |
C5b—C6b—H62b | 109.37 (6) | C9c—C10c—H101c | 109.37 (7) |
C7b—C6b—H61b | 109.37 (6) | C9c—C10c—H102c | 109.37 (8) |
C7b—C6b—H62b | 109.38 (8) | C11c—C10c—H101c | 109.37 (8) |
H61b—C6b—H62b | 109.37 (8) | C11c—C10c—H102c | 109.37 (6) |
C6b—C7b—C8b | 110.00 (3) | H101c—C10c—H102c | 109.37 (8) |
C6b—C7b—H71b | 109.37 (6) | C10c—C11c—C12c | 109.99 (3) |
C6b—C7b—H72b | 109.37 (8) | C10c—C11c—H111c | 109.37 (8) |
C8b—C7b—H71b | 109.36 (8) | C10c—C11c—H112c | 109.37 (6) |
C8b—C7b—H72b | 109.37 (6) | C12c—C11c—H111c | 109.37 (7) |
H71b—C7b—H72b | 109.37 (8) | C12c—C11c—H112c | 109.37 (8) |
C7b—C8b—C9b | 109.97 (4) | H111c—C11c—H112c | 109.37 (9) |
C7b—C8b—H81b | 109.37 (8) | C11c—C12c—H121c | 109.47 (8) |
C7b—C8b—H82b | 109.38 (6) | C11c—C12c—H122c | 109.47 (7) |
C9b—C8b—H81b | 109.37 (7) | C11c—C12c—H123c | 109.47 (7) |
C9b—C8b—H82b | 109.37 (8) | H121c—C12c—H122c | 109.47 (9) |
H81b—C8b—H82b | 109.37 (9) | H121c—C12c—H123c | 109.47 (8) |
C8b—C9b—C10b | 123.65 (5) | H122c—C12c—H123c | 109.47 (10) |
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