The β
-2 crystal structures of a series of mixed-chain saturated and
trans-mono-unsaturated triacylglycerols containing palmitoyl, stearoyl and elaidoyl acyl chains have been solved from high-resolution powder diffraction data, from synchrotron as well as laboratory X-ray sources. The structures crystallized in the space group
I2 with two independent molecules forming a dimer in the asymmetric unit, and packed in double-chain length layers. Unlike the corresponding β-2 structures the solved β
-2 structures have different molecular conformations for the symmetric and the asymmetric mixed triacylglycerols, both with the
sn-2 chain in a leg position of the chair-shaped conformation. A transformation to the β-2 structure with the
sn-2 chain in the back position is complicated and unlikely to take place in the solid state. A novel β′-2 polymorph of PSS has been crystallized and its structure has been solved. The melting point (239 K) of this so-called β
-2 polymorph is 2 K above that of the β
-2 polymorph and almost equal to that of the β-2 polymorph of PSS. The difference in packing of the β
-2
versus β
-2 structure explains the slow β
-2 to β
-2 phase transition. The transition is strikingly similar to the β
2-3 to β
1-3 transition in
cis-mono-unsaturated triacylglycerols.
Supporting information
CCDC references: 685172; 685173; 685174; 685175; 685176
For all compounds, program(s) used to refine structure: GSAS.
(PEP-BPR2-1_2-XPERTPR_publ) 1,3-dipalmitoyl-2-elaidoylglycerol
top
Crystal data top
C53H100O6 | Z = 8 |
Mr = 833.38 | Dx = 1.01 Mg m−3 |
Monoclinic, I2 | Melting point: 327 K |
a = 22.7149 (5) Å | Cu Kα radiation, λ = 1.5406 Å |
b = 5.65579 (19) Å | T = 293 K |
c = 85.110 (4) Å | Particle morphology: powder |
β = 90.204 (13)° | white |
V = 10934.0 (6) Å3 | cylinder, 12 × 1 mm |
Data collection top
Xpert-Pro diffractometer | Data collection mode: transmission |
Radiation source: Sealed X-ray tube, PANalytical Long Fine Focus Tube | Scan method: continuous |
Specimen mounting: capillary | 2θmin = 0.793°, 2θmax = 39.993°, 2θstep = 0.008° |
Refinement top
Least-squares matrix: full | Profile function: CW Profile function number 4 with 21 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289.
#1(GU) = 498.902 #2(GV) = -0.045 #3(GW) = 8.827
#4(GP) = 0.000 #5(LX) = 1.008 #6(ptec) = 0.00
#7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00
#10(S/L) = 0.0099 #11(H/L) = 0.0096 #12(eta) = 1.0000
#13(S400 ) = 1.1E-03 #14(S040 ) = 1.2E+00 #15(S004 ) = 2.8E-06
#16(S220 ) = -3.1E-02 #17(S202 ) = 3.2E-03 #18(S022 ) = 3.3E-03
#19(S301 ) = -1.7E-03 #20(S103 ) = 3.4E-06 #21(S121 ) = 4.4E-02
Peak tails are ignored where the intensity is below 0.0020 times the peak
Aniso. broadening axis -1.0 2.0 3.0 |
Rp = 0.061 | 986 parameters |
Rwp = 0.086 | 1030 restraints |
Rexp = 0.019 | H-atom parameters constrained |
R(F2) = 0.05814 | (Δ/σ)max = 0.14 |
χ2 = 23.912 | Background function: GSAS Background function number 1 with 19 terms.
Shifted Chebyshev function of 1st kind
1: 956.182 2: -498.944 3: 105.386 4: -403.173
5: 356.715 6: -192.923 7: 51.1202 8: -164.463
9: 109.840 10: -41.8358 11: -77.0206 12: -8.59027
13: 1.87536 14: 86.1316 15: -106.066 16: 71.3060
17: -26.0915 18: 75.0833 19: -59.1882 |
4901 data points | |
Crystal data top
C53H100O6 | β = 90.204 (13)° |
Mr = 833.38 | V = 10934.0 (6) Å3 |
Monoclinic, I2 | Z = 8 |
a = 22.7149 (5) Å | Cu Kα radiation, λ = 1.5406 Å |
b = 5.65579 (19) Å | T = 293 K |
c = 85.110 (4) Å | cylinder, 12 × 1 mm |
Data collection top
Xpert-Pro diffractometer | Scan method: continuous |
Specimen mounting: capillary | 2θmin = 0.793°, 2θmax = 39.993°, 2θstep = 0.008° |
Data collection mode: transmission | |
Refinement top
Rp = 0.061 | 4901 data points |
Rwp = 0.086 | 986 parameters |
Rexp = 0.019 | 1030 restraints |
R(F2) = 0.05814 | H-atom parameters constrained |
χ2 = 23.912 | (Δ/σ)max = 0.14 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
O1a1 | 0.43803 (19) | 1.094 (13) | 0.72619 (4) | 0.0253* | |
C1a1 | 0.40873 (17) | 1.0985 (4) | 0.71264 (3) | 0.0253* | |
C2a1 | 0.4145 (2) | 0.8670 (5) | 0.70412 (3) | 0.0253* | |
O2a1 | 0.3749 (2) | 1.2522 (7) | 0.70904 (9) | 0.0253* | |
C3a1 | 0.4121 (2) | 0.9045 (5) | 0.68639 (3) | 0.0253* | |
C4a1 | 0.4078 (2) | 0.6687 (5) | 0.67776 (3) | 0.0253* | |
C5a1 | 0.4076 (2) | 0.7037 (5) | 0.65998 (3) | 0.0253* | |
C6a1 | 0.4046 (2) | 0.4658 (5) | 0.65155 (3) | 0.0253* | |
C7a1 | 0.4056 (2) | 0.4967 (5) | 0.63375 (3) | 0.0253* | |
C8a1 | 0.4049 (2) | 0.2570 (4) | 0.62552 (3) | 0.0253* | |
C9a1 | 0.4066 (2) | 0.2907 (4) | 0.60777 (3) | 0.0253* | |
C10a1 | 0.4071 (2) | 0.0518 (4) | 0.59946 (3) | 0.0253* | |
C11a1 | 0.4105 (2) | 0.0877 (4) | 0.58173 (3) | 0.0253* | |
C12a1 | 0.4082 (2) | −0.1495 (4) | 0.57327 (3) | 0.0253* | |
C13a1 | 0.4085 (2) | −0.1110 (4) | 0.55554 (3) | 0.0253* | |
C14a1 | 0.4091 (2) | −0.3477 (4) | 0.54700 (3) | 0.0253* | |
C15a1 | 0.4117 (2) | −0.3081 (4) | 0.52932 (3) | 0.0253* | |
C16a1 | 0.4103 (2) | −0.5440 (5) | 0.52077 (4) | 0.0253* | |
C11 | 0.40865 (16) | 1.2011 (5) | 0.73966 (4) | 0.0253* | |
C21 | 0.37943 (13) | 0.9974 (5) | 0.74782 (3) | 0.0253* | |
O1b1 | 0.33880 (14) | 1.0842 (6) | 0.75980 (5) | 0.0253* | |
C1b1 | 0.29195 (13) | 0.9509 (4) | 0.76291 (5) | 0.0253* | |
C2b1 | 0.24564 (15) | 1.0884 (6) | 0.77154 (3) | 0.0253* | |
O2b1 | 0.2871 (5) | 0.7470 (6) | 0.75919 (13) | 0.0253* | |
C3b1 | 0.26163 (19) | 1.1074 (5) | 0.78886 (3) | 0.0253* | |
C4b1 | 0.24573 (19) | 0.8799 (5) | 0.79741 (3) | 0.0253* | |
C5b1 | 0.26398 (19) | 0.8944 (5) | 0.81463 (3) | 0.0253* | |
C6b1 | 0.24652 (19) | 0.6696 (5) | 0.82333 (3) | 0.0253* | |
C7b1 | 0.26394 (19) | 0.6820 (5) | 0.84064 (3) | 0.0253* | |
C8b1 | 0.24660 (19) | 0.4542 (5) | 0.84902 (3) | 0.0253* | |
C9b1 | 0.2645 (3) | 0.4586 (5) | 0.86604 (3) | 0.0253* | |
C10b1 | 0.2547 (3) | 0.2756 (5) | 0.87500 (3) | 0.0253* | |
C11b1 | 0.27168 (19) | 0.2835 (5) | 0.89208 (3) | 0.0253* | |
C12b1 | 0.25324 (19) | 0.0593 (5) | 0.90070 (3) | 0.0253* | |
C13b1 | 0.2661 (2) | 0.0861 (5) | 0.91821 (3) | 0.0253* | |
C14b1 | 0.2499 (2) | −0.1361 (5) | 0.92737 (3) | 0.0253* | |
C15b1 | 0.2629 (2) | −0.1009 (5) | 0.94481 (3) | 0.0253* | |
C16b1 | 0.2468 (2) | −0.3203 (5) | 0.95427 (3) | 0.0253* | |
C17b1 | 0.2580 (2) | −0.2779 (5) | 0.97170 (3) | 0.0253* | |
C18b1 | 0.2458 (2) | −0.5015 (5) | 0.98105 (5) | 0.0253* | |
C31 | 0.42543 (14) | 0.8420 (5) | 0.75521 (4) | 0.0253* | |
O1c1 | 0.39865 (18) | 0.6746 (7) | 0.76614 (4) | 0.0253* | |
C1c1 | 0.42754 (13) | 0.6362 (6) | 0.77953 (3) | 0.0253* | |
C2c1 | 0.39554 (14) | 0.4628 (6) | 0.78978 (4) | 0.0253* | |
O2c1 | 0.47120 (19) | 0.7407 (8) | 0.78339 (8) | 0.0253* | |
C3c1 | 0.43476 (14) | 0.3870 (6) | 0.80344 (4) | 0.0253* | |
C4c1 | 0.40043 (15) | 0.2386 (6) | 0.81523 (4) | 0.0253* | |
C5c1 | 0.43749 (14) | 0.1909 (6) | 0.82987 (3) | 0.0253* | |
C6c1 | 0.40064 (14) | 0.0752 (6) | 0.84268 (4) | 0.0253* | |
C7c1 | 0.43923 (14) | −0.0030 (6) | 0.85642 (4) | 0.0253* | |
C8c1 | 0.40231 (14) | −0.1221 (6) | 0.86909 (4) | 0.0253* | |
C9c1 | 0.44088 (14) | −0.2038 (6) | 0.88274 (4) | 0.0253* | |
C10c1 | 0.40363 (14) | −0.3201 (6) | 0.89544 (4) | 0.0253* | |
C11c1 | 0.44184 (14) | −0.4005 (6) | 0.90921 (4) | 0.0253* | |
C12c1 | 0.40440 (14) | −0.5150 (6) | 0.92196 (4) | 0.0253* | |
C13c1 | 0.44246 (14) | −0.5940 (6) | 0.93581 (4) | 0.0253* | |
C14c1 | 0.40541 (14) | −0.7105 (6) | 0.94858 (4) | 0.0253* | |
C15c1 | 0.44370 (14) | −0.7781 (6) | 0.96262 (4) | 0.0253* | |
C16c1 | 0.40715 (17) | −0.8981 (6) | 0.97527 (4) | 0.0253* | |
H161a1 | 0.4450 (4) | −0.6412 (9) | 0.52400 (15) | 0.0507* | |
H162a1 | 0.3732 (4) | −0.6301 (10) | 0.52345 (15) | 0.0507* | |
H163a1 | 0.4117 (6) | −0.5158 (10) | 0.50917 (8) | 0.0507* | |
H151a1 | 0.4490 (4) | −0.2233 (10) | 0.52662 (15) | 0.0507* | |
H152a1 | 0.3772 (4) | −0.2108 (10) | 0.52592 (15) | 0.0507* | |
H141a1 | 0.3726 (4) | −0.4378 (10) | 0.54959 (15) | 0.0507* | |
H142a1 | 0.4443 (4) | −0.4409 (10) | 0.55040 (15) | 0.0507* | |
H131a1 | 0.4442 (4) | −0.0180 (10) | 0.55256 (15) | 0.0507* | |
H132a1 | 0.3723 (4) | −0.0213 (10) | 0.55240 (15) | 0.0507* | |
H121a1 | 0.3714 (4) | −0.2350 (10) | 0.57630 (15) | 0.0507* | |
H122a1 | 0.4432 (4) | −0.2460 (10) | 0.57635 (15) | 0.0507* | |
H111a1 | 0.4482 (3) | 0.1694 (10) | 0.57909 (15) | 0.0507* | |
H112a1 | 0.3765 (4) | 0.1872 (9) | 0.57820 (15) | 0.0507* | |
H101a1 | 0.3702 (4) | −0.0364 (10) | 0.60207 (15) | 0.0507* | |
H102a1 | 0.4420 (4) | −0.0414 (10) | 0.60307 (15) | 0.0507* | |
H91a1 | 0.4428 (4) | 0.3809 (10) | 0.60488 (15) | 0.0507* | |
H92a1 | 0.3710 (4) | 0.3815 (10) | 0.60438 (15) | 0.0507* | |
H81a1 | 0.3682 (4) | 0.1700 (10) | 0.62841 (15) | 0.0507* | |
H82a1 | 0.4400 (4) | 0.1630 (10) | 0.62892 (15) | 0.0507* | |
H71a1 | 0.4420 (4) | 0.5847 (10) | 0.63070 (15) | 0.0507* | |
H72a1 | 0.3702 (4) | 0.5892 (10) | 0.63040 (15) | 0.0507* | |
H61a1 | 0.3674 (4) | 0.3831 (10) | 0.65456 (15) | 0.0507* | |
H62a1 | 0.4391 (4) | 0.3672 (9) | 0.65481 (15) | 0.0507* | |
H51a1 | 0.4443 (4) | 0.7882 (10) | 0.65679 (15) | 0.0507* | |
H52a1 | 0.3726 (4) | 0.8009 (10) | 0.65691 (15) | 0.0507* | |
H41a1 | 0.3708 (4) | 0.5865 (10) | 0.68096 (15) | 0.0507* | |
H42a1 | 0.4424 (4) | 0.5685 (9) | 0.68077 (15) | 0.0507* | |
H31a1 | 0.3769 (4) | 1.0032 (9) | 0.68375 (15) | 0.0507* | |
H32a1 | 0.4485 (4) | 0.9889 (10) | 0.68299 (15) | 0.0507* | |
H21a1 | 0.4529 (3) | 0.7920 (10) | 0.70703 (15) | 0.0507* | |
H22a1 | 0.3815 (4) | 0.7605 (9) | 0.70735 (15) | 0.0507* | |
H111 | 0.4381 (4) | 1.2782 (10) | 0.74675 (12) | 0.0507* | |
H121 | 0.3787 (4) | 1.3189 (9) | 0.73606 (15) | 0.0507* | |
H181b1 | 0.2036 (3) | −0.5481 (10) | 0.97972 (16) | 0.0507* | |
H182b1 | 0.2718 (4) | −0.6318 (9) | 0.97721 (14) | 0.0507* | |
H183b1 | 0.2541 (6) | −0.4716 (10) | 0.99243 (8) | 0.0507* | |
H171b1 | 0.2314 (4) | −0.1491 (9) | 0.97550 (14) | 0.0507* | |
H172b1 | 0.2999 (3) | −0.2295 (10) | 0.97335 (16) | 0.0507* | |
H161b1 | 0.2713 (4) | −0.4568 (9) | 0.95070 (14) | 0.0507* | |
H162b1 | 0.2042 (3) | −0.3583 (10) | 0.95262 (16) | 0.0507* | |
H151b1 | 0.2395 (5) | 0.0366 (9) | 0.94877 (14) | 0.0507* | |
H152b1 | 0.3058 (3) | −0.0669 (10) | 0.94625 (16) | 0.0507* | |
H141b1 | 0.2071 (3) | −0.1706 (10) | 0.92590 (16) | 0.0507* | |
H142b1 | 0.2736 (5) | −0.2722 (9) | 0.92337 (14) | 0.0507* | |
H131b1 | 0.3090 (3) | 0.1191 (10) | 0.91971 (16) | 0.0507* | |
H132b1 | 0.2428 (5) | 0.2221 (9) | 0.92240 (14) | 0.0507* | |
H121b1 | 0.2102 (3) | 0.0316 (10) | 0.89904 (16) | 0.0507* | |
H122b1 | 0.2759 (5) | −0.0781 (9) | 0.89646 (14) | 0.0507* | |
H111b1 | 0.2521 (5) | 0.4225 (9) | 0.89710 (13) | 0.0507* | |
H112b1 | 0.3154 (3) | 0.3021 (10) | 0.89294 (16) | 0.0507* | |
H101b1 | 0.2292 (5) | 0.1441 (9) | 0.87107 (13) | 0.0507* | |
H91b1 | 0.2904 (5) | 0.5891 (9) | 0.86997 (13) | 0.0507* | |
H81b1 | 0.2663 (5) | 0.3175 (9) | 0.84377 (13) | 0.0507* | |
H82b1 | 0.2030 (3) | 0.4335 (10) | 0.84832 (16) | 0.0507* | |
H71b1 | 0.2434 (5) | 0.8183 (9) | 0.84570 (13) | 0.0507* | |
H72b1 | 0.3075 (3) | 0.7050 (10) | 0.84153 (16) | 0.0507* | |
H61b1 | 0.2665 (5) | 0.5316 (9) | 0.81832 (13) | 0.0507* | |
H62b1 | 0.2029 (3) | 0.6482 (10) | 0.82248 (16) | 0.0507* | |
H51b1 | 0.2441 (5) | 1.0330 (9) | 0.81959 (13) | 0.0507* | |
H52b1 | 0.3076 (3) | 0.9155 (10) | 0.81531 (16) | 0.0507* | |
H41b1 | 0.2022 (3) | 0.8545 (10) | 0.79668 (16) | 0.0507* | |
H42b1 | 0.2665 (5) | 0.7442 (9) | 0.79232 (13) | 0.0507* | |
H31b1 | 0.3048 (3) | 1.1372 (10) | 0.78991 (16) | 0.0507* | |
H32b1 | 0.2394 (5) | 1.2423 (9) | 0.79358 (13) | 0.0507* | |
H21b1 | 0.2426 (6) | 1.2507 (9) | 0.76695 (14) | 0.0507* | |
H22b1 | 0.2068 (3) | 1.0064 (10) | 0.77044 (16) | 0.0507* | |
H211 | 0.3568 (5) | 0.9032 (10) | 0.73988 (11) | 0.0507* | |
H161c1 | 0.3774 (4) | −0.7843 (9) | 0.97944 (14) | 0.0507* | |
H162c1 | 0.3866 (5) | −1.0388 (9) | 0.97073 (14) | 0.0507* | |
H163c1 | 0.4336 (4) | −0.9504 (10) | 0.98404 (10) | 0.0507* | |
H151c1 | 0.4623 (5) | −0.6328 (9) | 0.96715 (14) | 0.0507* | |
H152c1 | 0.4753 (4) | −0.8892 (9) | 0.95914 (14) | 0.0507* | |
H141c1 | 0.3863 (5) | −0.8561 (9) | 0.94425 (14) | 0.0507* | |
H142c1 | 0.3742 (4) | −0.5977 (9) | 0.95213 (15) | 0.0507* | |
H131c1 | 0.4630 (5) | −0.4531 (9) | 0.94036 (14) | 0.0507* | |
H132c1 | 0.4726 (4) | −0.7095 (9) | 0.93201 (14) | 0.0507* | |
H121c1 | 0.3837 (5) | −0.6556 (9) | 0.91744 (14) | 0.0507* | |
H122c1 | 0.3746 (4) | −0.3983 (9) | 0.92574 (14) | 0.0507* | |
H111c1 | 0.4629 (5) | −0.2607 (9) | 0.91369 (14) | 0.0507* | |
H112c1 | 0.4714 (4) | −0.5178 (9) | 0.90535 (14) | 0.0507* | |
H101c1 | 0.3830 (5) | −0.4604 (9) | 0.89085 (14) | 0.0507* | |
H102c1 | 0.3737 (4) | −0.2042 (9) | 0.89928 (14) | 0.0507* | |
H91c1 | 0.4619 (5) | −0.0645 (9) | 0.88730 (14) | 0.0507* | |
H92c1 | 0.4704 (4) | −0.3205 (9) | 0.87880 (14) | 0.0507* | |
H81c1 | 0.3816 (5) | −0.2621 (9) | 0.86448 (14) | 0.0507* | |
H82c1 | 0.3724 (4) | −0.0072 (9) | 0.87307 (14) | 0.0507* | |
H71c1 | 0.4592 (5) | 0.1386 (9) | 0.86102 (14) | 0.0507* | |
H72c1 | 0.4697 (4) | −0.1166 (9) | 0.85257 (14) | 0.0507* | |
H61c1 | 0.3798 (5) | −0.0655 (9) | 0.83822 (14) | 0.0507* | |
H62c1 | 0.3709 (4) | 0.1914 (9) | 0.84655 (14) | 0.0507* | |
H51c1 | 0.4537 (5) | 0.3436 (9) | 0.83391 (14) | 0.0507* | |
H52c1 | 0.4708 (4) | 0.0835 (9) | 0.82705 (15) | 0.0507* | |
H41c1 | 0.3894 (6) | 0.0847 (9) | 0.81024 (13) | 0.0507* | |
H42c1 | 0.3639 (4) | 0.3252 (10) | 0.81828 (15) | 0.0507* | |
H31c1 | 0.4684 (4) | 0.2918 (10) | 0.79927 (14) | 0.0507* | |
H32c1 | 0.4505 (5) | 0.5312 (9) | 0.80880 (13) | 0.0507* | |
H21c1 | 0.3591 (4) | 0.5388 (10) | 0.79395 (14) | 0.0507* | |
H22c1 | 0.3844 (6) | 0.3212 (9) | 0.78339 (12) | 0.0507* | |
H311 | 0.4544 (4) | 0.9429 (9) | 0.76101 (13) | 0.0507* | |
H321 | 0.4465 (5) | 0.7526 (10) | 0.74678 (10) | 0.0507* | |
O1a2 | 0.3994 (2) | 0.5608 (6) | 0.27159 (4) | 0.0253* | |
C1a2 | 0.43187 (18) | 0.6145 (4) | 0.28411 (4) | 0.0253* | |
C2a2 | 0.44557 (18) | 0.3965 (5) | 0.29350 (4) | 0.0253* | |
O2a2 | 0.4563 (3) | 0.8009 (6) | 0.28579 (10) | 0.0253* | |
C3a2 | 0.41717 (17) | 0.4101 (5) | 0.30967 (4) | 0.0253* | |
C4a2 | 0.43661 (18) | 0.2015 (5) | 0.31977 (3) | 0.0253* | |
C5a2 | 0.41422 (18) | 0.2244 (5) | 0.33658 (3) | 0.0253* | |
C6a2 | 0.43544 (18) | 0.0157 (5) | 0.34643 (3) | 0.0253* | |
C7a2 | 0.41166 (18) | 0.0266 (5) | 0.36314 (3) | 0.0253* | |
C8a2 | 0.43314 (18) | −0.1862 (5) | 0.37256 (3) | 0.0253* | |
C9a2 | 0.40857 (17) | −0.1818 (5) | 0.38919 (3) | 0.0253* | |
C10a2 | 0.43208 (17) | −0.3889 (5) | 0.39881 (3) | 0.0253* | |
C11a2 | 0.40843 (17) | −0.3784 (5) | 0.41553 (3) | 0.0253* | |
C12a2 | 0.43175 (17) | −0.5830 (5) | 0.42539 (3) | 0.0253* | |
C13a2 | 0.40746 (18) | −0.5685 (5) | 0.44204 (3) | 0.0253* | |
C14a2 | 0.42765 (18) | −0.7793 (5) | 0.45181 (3) | 0.0253* | |
C15a2 | 0.40332 (18) | −0.7624 (5) | 0.46842 (4) | 0.0253* | |
C16a2 | 0.42653 (19) | −0.9651 (5) | 0.47842 (5) | 0.0253* | |
C12 | 0.40122 (19) | 0.7290 (5) | 0.25861 (3) | 0.0253* | |
C22 | 0.37703 (13) | 0.6186 (5) | 0.24391 (4) | 0.0253* | |
O1b2 | 0.31484 (13) | 0.6816 (6) | 0.24248 (6) | 0.0253* | |
C1b2 | 0.28176 (13) | 0.5558 (4) | 0.23264 (5) | 0.0253* | |
C2b2 | 0.22676 (15) | 0.6873 (6) | 0.22828 (4) | 0.0253* | |
O2b2 | 0.2929 (3) | 0.3583 (6) | 0.22847 (10) | 0.0253* | |
C3b2 | 0.2205 (2) | 0.6948 (5) | 0.21051 (3) | 0.0253* | |
C4b2 | 0.2353 (2) | 0.4542 (5) | 0.20357 (3) | 0.0253* | |
C5b2 | 0.2318 (2) | 0.4636 (5) | 0.18572 (3) | 0.0253* | |
C6b2 | 0.2454 (2) | 0.2228 (5) | 0.17857 (3) | 0.0253* | |
C7b2 | 0.2412 (2) | 0.2333 (5) | 0.16070 (3) | 0.0253* | |
C8b2 | 0.2506 (2) | −0.0109 (5) | 0.15358 (3) | 0.0253* | |
C9b2 | 0.2449 (7) | −0.0034 (5) | 0.13599 (3) | 0.0253* | |
C10b2 | 0.2438 (6) | −0.1807 (5) | 0.12619 (3) | 0.0253* | |
C11b2 | 0.2342 (2) | −0.1695 (5) | 0.10873 (3) | 0.0253* | |
C12b2 | 0.2467 (2) | −0.4058 (5) | 0.10081 (3) | 0.0253* | |
C13b2 | 0.2475 (2) | −0.3719 (5) | 0.08304 (3) | 0.0253* | |
C14b2 | 0.2487 (2) | −0.6070 (5) | 0.07431 (3) | 0.0253* | |
C15b2 | 0.2490 (2) | −0.5639 (5) | 0.05662 (3) | 0.0253* | |
C16b2 | 0.2547 (2) | −0.7953 (5) | 0.04758 (3) | 0.0253* | |
C17b2 | 0.2543 (2) | −0.7484 (5) | 0.02997 (3) | 0.0253* | |
C18b2 | 0.2589 (2) | −0.9796 (5) | 0.02094 (5) | 0.0253* | |
C32 | 0.39709 (18) | 0.3657 (5) | 0.24286 (4) | 0.0253* | |
O1c2 | 0.37374 (16) | 0.2559 (7) | 0.22859 (4) | 0.0253* | |
C1c2 | 0.40950 (12) | 0.1189 (6) | 0.22020 (3) | 0.0253* | |
C2c2 | 0.37818 (14) | 0.0276 (6) | 0.20584 (4) | 0.0253* | |
O2c2 | 0.45733 (17) | 0.0555 (9) | 0.22449 (8) | 0.0253* | |
C3c2 | 0.41874 (14) | −0.1183 (6) | 0.19540 (4) | 0.0253* | |
C4c2 | 0.38542 (14) | −0.1957 (6) | 0.18067 (4) | 0.0253* | |
C5c2 | 0.42471 (14) | −0.3294 (6) | 0.16922 (4) | 0.0253* | |
C6c2 | 0.39105 (15) | −0.3820 (6) | 0.15407 (4) | 0.0253* | |
C7c2 | 0.42692 (15) | −0.5372 (6) | 0.14300 (4) | 0.0253* | |
C8c2 | 0.39196 (15) | −0.5922 (6) | 0.12811 (4) | 0.0253* | |
C9c2 | 0.42715 (15) | −0.7499 (6) | 0.11704 (4) | 0.0253* | |
C10c2 | 0.39219 (15) | −0.8002 (6) | 0.10207 (4) | 0.0253* | |
C11c2 | 0.42770 (15) | −0.9510 (6) | 0.09065 (4) | 0.0253* | |
C12c2 | 0.39270 (15) | −0.9991 (6) | 0.07564 (4) | 0.0253* | |
C13c2 | 0.42828 (15) | −1.1494 (6) | 0.06420 (4) | 0.0253* | |
C14c2 | 0.39395 (15) | −1.1974 (6) | 0.04909 (4) | 0.0253* | |
C15c2 | 0.43066 (15) | −1.3453 (6) | 0.03780 (4) | 0.0253* | |
C16c2 | 0.39658 (18) | −1.3965 (7) | 0.02276 (4) | 0.0253* | |
H161a2 | 0.4157 (6) | −1.1191 (9) | 0.47343 (13) | 0.0507* | |
H162a2 | 0.4703 (3) | −0.9535 (10) | 0.47931 (16) | 0.0507* | |
H163a2 | 0.4088 (5) | −0.9562 (10) | 0.48915 (9) | 0.0507* | |
H151a2 | 0.3593 (3) | −0.7699 (10) | 0.46806 (16) | 0.0507* | |
H152a2 | 0.4157 (6) | −0.6090 (9) | 0.47325 (13) | 0.0507* | |
H141a2 | 0.4717 (3) | −0.7819 (10) | 0.45229 (16) | 0.0507* | |
H142a2 | 0.4132 (5) | −0.9287 (9) | 0.44684 (13) | 0.0507* | |
H131a2 | 0.3635 (3) | −0.5663 (10) | 0.44160 (16) | 0.0507* | |
H132a2 | 0.4217 (5) | −0.4195 (9) | 0.44711 (13) | 0.0507* | |
H121a2 | 0.4757 (3) | −0.5755 (10) | 0.42579 (16) | 0.0507* | |
H122a2 | 0.4194 (6) | −0.7358 (9) | 0.42049 (13) | 0.0507* | |
H111a2 | 0.3645 (3) | −0.3864 (10) | 0.41521 (16) | 0.0507* | |
H112a2 | 0.4208 (6) | −0.2260 (9) | 0.42050 (13) | 0.0507* | |
H101a2 | 0.4761 (3) | −0.3822 (10) | 0.39910 (16) | 0.0507* | |
H102a2 | 0.4193 (6) | −0.5406 (9) | 0.39381 (13) | 0.0507* | |
H91a2 | 0.3647 (3) | −0.1919 (10) | 0.38866 (16) | 0.0507* | |
H92a2 | 0.4202 (6) | −0.0302 (9) | 0.39439 (13) | 0.0507* | |
H81a2 | 0.4771 (3) | −0.1838 (10) | 0.37308 (16) | 0.0507* | |
H82a2 | 0.4199 (5) | −0.3346 (9) | 0.36723 (13) | 0.0507* | |
H71a2 | 0.3676 (3) | 0.0265 (10) | 0.36283 (16) | 0.0507* | |
H72a2 | 0.4257 (5) | 0.1750 (9) | 0.36831 (13) | 0.0507* | |
H61a2 | 0.4795 (3) | 0.0171 (10) | 0.34684 (16) | 0.0507* | |
H62a2 | 0.4219 (5) | −0.1345 (9) | 0.34140 (13) | 0.0507* | |
H51a2 | 0.3702 (3) | 0.2276 (10) | 0.33650 (16) | 0.0507* | |
H52a2 | 0.4294 (5) | 0.3746 (9) | 0.34128 (14) | 0.0507* | |
H41a2 | 0.4806 (3) | 0.1941 (10) | 0.31992 (16) | 0.0507* | |
H42a2 | 0.4208 (5) | 0.0523 (9) | 0.31506 (13) | 0.0507* | |
H31a2 | 0.4292 (6) | 0.5612 (9) | 0.31487 (13) | 0.0507* | |
H32a2 | 0.3734 (3) | 0.4072 (10) | 0.30840 (16) | 0.0507* | |
H21a2 | 0.4302 (5) | 0.2549 (9) | 0.28777 (13) | 0.0507* | |
H22a2 | 0.4892 (3) | 0.3820 (10) | 0.29471 (16) | 0.0507* | |
H112 | 0.3770 (4) | 0.8704 (9) | 0.26139 (15) | 0.0507* | |
H122 | 0.4428 (3) | 0.7794 (10) | 0.25681 (16) | 0.0507* | |
H181b2 | 0.2965 (4) | −1.0612 (10) | 0.02376 (15) | 0.0507* | |
H182b2 | 0.2248 (4) | −1.0834 (9) | 0.02368 (15) | 0.0507* | |
H183b2 | 0.2582 (6) | −0.9461 (10) | 0.00941 (8) | 0.0507* | |
H171b2 | 0.2886 (4) | −0.6455 (9) | 0.02719 (15) | 0.0507* | |
H172b2 | 0.2169 (4) | −0.6664 (10) | 0.02697 (15) | 0.0507* | |
H161b2 | 0.2209 (4) | −0.9011 (9) | 0.05024 (15) | 0.0507* | |
H162b2 | 0.2924 (3) | −0.8750 (10) | 0.05053 (15) | 0.0507* | |
H151b2 | 0.2828 (4) | −0.4588 (9) | 0.05391 (15) | 0.0507* | |
H152b2 | 0.2114 (4) | −0.4843 (10) | 0.05348 (15) | 0.0507* | |
H141b2 | 0.2848 (4) | −0.6967 (10) | 0.07738 (15) | 0.0507* | |
H142b2 | 0.2130 (4) | −0.7010 (10) | 0.07716 (15) | 0.0507* | |
H131b2 | 0.2116 (4) | −0.2819 (10) | 0.07978 (15) | 0.0507* | |
H132b2 | 0.2833 (4) | −0.2789 (10) | 0.08012 (15) | 0.0507* | |
H121b2 | 0.2858 (3) | −0.4671 (10) | 0.10444 (15) | 0.0507* | |
H122b2 | 0.2152 (4) | −0.5214 (9) | 0.10368 (15) | 0.0507* | |
H111b2 | 0.2610 (4) | −0.0469 (9) | 0.10422 (14) | 0.0507* | |
H112b2 | 0.1925 (3) | −0.1232 (10) | 0.10659 (16) | 0.0507* | |
H101b2 | 0.2494 (19) | −0.3417 (9) | 0.13080 (13) | 0.0507* | |
H91b2 | 0.240 (2) | 0.1572 (9) | 0.13123 (12) | 0.0507* | |
H81b2 | 0.2206 (4) | −0.1221 (9) | 0.15790 (14) | 0.0507* | |
H82b2 | 0.2909 (3) | −0.0684 (10) | 0.15643 (15) | 0.0507* | |
H71b2 | 0.2719 (4) | 0.3436 (9) | 0.15661 (14) | 0.0507* | |
H72b2 | 0.2014 (3) | 0.2931 (10) | 0.15759 (15) | 0.0507* | |
H61b2 | 0.2167 (4) | 0.1039 (9) | 0.18264 (14) | 0.0507* | |
H62b2 | 0.2862 (3) | 0.1745 (10) | 0.18169 (15) | 0.0507* | |
H51b2 | 0.2610 (4) | 0.5817 (9) | 0.18180 (14) | 0.0507* | |
H52b2 | 0.1913 (3) | 0.5135 (10) | 0.18250 (15) | 0.0507* | |
H41b2 | 0.2760 (3) | 0.4081 (10) | 0.20686 (15) | 0.0507* | |
H42b2 | 0.2065 (4) | 0.3346 (9) | 0.20758 (14) | 0.0507* | |
H31b2 | 0.1791 (3) | 0.7380 (10) | 0.20771 (15) | 0.0507* | |
H32b2 | 0.2479 (4) | 0.8165 (9) | 0.20619 (14) | 0.0507* | |
H21b2 | 0.2290 (6) | 0.8522 (8) | 0.23246 (14) | 0.0507* | |
H22b2 | 0.1919 (4) | 0.6051 (10) | 0.23289 (14) | 0.0507* | |
H212 | 0.3969 (5) | 0.7014 (10) | 0.23502 (10) | 0.0507* | |
H161c2 | 0.3589 (3) | −1.4788 (10) | 0.02535 (15) | 0.0507* | |
H162c2 | 0.3878 (6) | −1.2450 (9) | 0.01718 (13) | 0.0507* | |
H163c2 | 0.4208 (4) | −1.5004 (9) | 0.01579 (11) | 0.0507* | |
H151c2 | 0.4413 (6) | −1.4986 (9) | 0.04293 (13) | 0.0507* | |
H152c2 | 0.4675 (4) | −1.2576 (10) | 0.03508 (15) | 0.0507* | |
H141c2 | 0.3837 (6) | −1.0439 (9) | 0.04392 (13) | 0.0507* | |
H142c2 | 0.3569 (4) | −1.2848 (10) | 0.05163 (15) | 0.0507* | |
H131c2 | 0.4382 (6) | −1.3036 (9) | 0.06933 (13) | 0.0507* | |
H132c2 | 0.4655 (4) | −1.0644 (10) | 0.06155 (15) | 0.0507* | |
H121c2 | 0.3825 (6) | −0.8454 (9) | 0.07050 (13) | 0.0507* | |
H122c2 | 0.3556 (4) | −1.0848 (10) | 0.07838 (15) | 0.0507* | |
H111c2 | 0.4377 (6) | −1.1048 (9) | 0.09579 (13) | 0.0507* | |
H112c2 | 0.4649 (4) | −0.8661 (10) | 0.08793 (15) | 0.0507* | |
H101c2 | 0.3817 (6) | −0.6471 (9) | 0.09690 (13) | 0.0507* | |
H102c2 | 0.3553 (4) | −0.8862 (10) | 0.10490 (15) | 0.0507* | |
H91c2 | 0.4362 (6) | −0.9026 (9) | 0.12244 (13) | 0.0507* | |
H92c2 | 0.4648 (3) | −0.6690 (10) | 0.11424 (15) | 0.0507* | |
H81c2 | 0.3822 (6) | −0.4407 (9) | 0.12263 (13) | 0.0507* | |
H82c2 | 0.3546 (4) | −0.6747 (10) | 0.13101 (15) | 0.0507* | |
H71c2 | 0.4372 (6) | −0.6885 (9) | 0.14843 (13) | 0.0507* | |
H72c2 | 0.4639 (4) | −0.4525 (10) | 0.14009 (15) | 0.0507* | |
H61c2 | 0.3817 (6) | −0.2295 (9) | 0.14865 (13) | 0.0507* | |
H62c2 | 0.3535 (3) | −0.4646 (10) | 0.15669 (15) | 0.0507* | |
H51c2 | 0.4377 (6) | −0.4813 (9) | 0.17415 (13) | 0.0507* | |
H52c2 | 0.4600 (4) | −0.2310 (9) | 0.16674 (15) | 0.0507* | |
H41c2 | 0.3692 (5) | −0.0524 (9) | 0.17530 (13) | 0.0507* | |
H42c2 | 0.3521 (4) | −0.3005 (9) | 0.18384 (15) | 0.0507* | |
H31c2 | 0.4536 (4) | −0.0206 (10) | 0.19235 (15) | 0.0507* | |
H32c2 | 0.4325 (5) | −0.2611 (9) | 0.20130 (12) | 0.0507* | |
H21c2 | 0.3442 (4) | −0.0724 (9) | 0.20922 (15) | 0.0507* | |
H22c2 | 0.3629 (5) | 0.1654 (9) | 0.19969 (12) | 0.0507* | |
H312 | 0.3828 (5) | 0.2765 (10) | 0.25225 (10) | 0.0507* | |
H322 | 0.4411 (3) | 0.3605 (10) | 0.24262 (16) | 0.0507* | |
Geometric parameters (Å, º) top
O1a1—C1a1 | 1.329 (5) | O1a2—C12 | 1.459 (4) |
O1a1—C11 | 1.46 (3) | C1a2—O1a2 | 1.328 (5) |
C1a1—O1a1 | 1.329 (5) | C1a2—C2a2 | 1.501 (4) |
C1a1—C2a1 | 1.503 (4) | C1a2—O2a2 | 1.200 (5) |
C1a1—O2a1 | 1.199 (6) | C2a2—C1a2 | 1.501 (4) |
C2a1—C1a1 | 1.503 (4) | C2a2—C3a2 | 1.523 (4) |
C2a1—C3a1 | 1.525 (4) | C2a2—H21a2 | 1.000 (8) |
C2a1—H21a1 | 1.000 (9) | C2a2—H22a2 | 1.000 (8) |
C2a1—H22a1 | 1.000 (9) | O2a2—C1a2 | 1.200 (5) |
O2a1—C1a1 | 1.199 (6) | C3a2—C2a2 | 1.523 (4) |
C3a1—C2a1 | 1.525 (4) | C3a2—C4a2 | 1.525 (4) |
C3a1—C4a1 | 1.525 (4) | C3a2—H31a2 | 1.000 (8) |
C3a1—H31a1 | 1.000 (9) | C3a2—H32a2 | 1.000 (8) |
C3a1—H32a1 | 1.000 (9) | C4a2—C3a2 | 1.525 (4) |
C4a1—C3a1 | 1.525 (4) | C4a2—C5a2 | 1.525 (4) |
C4a1—C5a1 | 1.527 (4) | C4a2—H41a2 | 1.000 (8) |
C4a1—H41a1 | 1.000 (9) | C4a2—H42a2 | 1.000 (8) |
C4a1—H42a1 | 1.000 (9) | C5a2—C4a2 | 1.525 (4) |
C5a1—C4a1 | 1.527 (4) | C5a2—C6a2 | 1.525 (4) |
C5a1—C6a1 | 1.526 (4) | C5a2—H51a2 | 1.000 (8) |
C5a1—H51a1 | 1.000 (9) | C5a2—H52a2 | 1.000 (8) |
C5a1—H52a1 | 1.000 (9) | C6a2—C5a2 | 1.525 (4) |
C6a1—C5a1 | 1.526 (4) | C6a2—C7a2 | 1.524 (4) |
C6a1—C7a1 | 1.525 (4) | C6a2—H61a2 | 1.000 (8) |
C6a1—H61a1 | 1.000 (9) | C6a2—H62a2 | 0.999 (8) |
C6a1—H62a1 | 1.000 (9) | C7a2—C6a2 | 1.524 (4) |
C7a1—C6a1 | 1.525 (4) | C7a2—C8a2 | 1.525 (4) |
C7a1—C8a1 | 1.526 (4) | C7a2—H71a2 | 1.000 (8) |
C7a1—H71a1 | 1.000 (9) | C7a2—H72a2 | 1.000 (8) |
C7a1—H72a1 | 1.000 (9) | C8a2—C7a2 | 1.525 (4) |
C8a1—C7a1 | 1.526 (4) | C8a2—C9a2 | 1.523 (4) |
C8a1—C9a1 | 1.524 (4) | C8a2—H81a2 | 1.000 (8) |
C8a1—H81a1 | 1.000 (9) | C8a2—H82a2 | 1.000 (8) |
C8a1—H82a1 | 1.000 (9) | C9a2—C8a2 | 1.523 (4) |
C9a1—C8a1 | 1.524 (4) | C9a2—C10a2 | 1.525 (4) |
C9a1—C10a1 | 1.525 (3) | C9a2—H91a2 | 1.000 (8) |
C9a1—H91a1 | 1.000 (9) | C9a2—H92a2 | 1.000 (8) |
C9a1—H92a1 | 1.000 (9) | C10a2—C9a2 | 1.525 (4) |
C10a1—C9a1 | 1.525 (3) | C10a2—C11a2 | 1.524 (4) |
C10a1—C11a1 | 1.524 (4) | C10a2—H101a2 | 1.000 (8) |
C10a1—H101a1 | 1.000 (9) | C10a2—H102a2 | 1.000 (8) |
C10a1—H102a1 | 1.000 (9) | C11a2—C10a2 | 1.524 (4) |
C11a1—C10a1 | 1.524 (4) | C11a2—C12a2 | 1.523 (4) |
C11a1—C12a1 | 1.523 (3) | C11a2—H111a2 | 1.000 (8) |
C11a1—H111a1 | 1.000 (9) | C11a2—H112a2 | 1.000 (8) |
C11a1—H112a1 | 0.999 (9) | C12a2—C11a2 | 1.523 (4) |
C12a1—C11a1 | 1.523 (3) | C12a2—C13a2 | 1.524 (4) |
C12a1—C13a1 | 1.524 (4) | C12a2—H121a2 | 1.000 (8) |
C12a1—H121a1 | 1.000 (9) | C12a2—H122a2 | 0.999 (8) |
C12a1—H122a1 | 1.000 (9) | C13a2—C12a2 | 1.524 (4) |
C13a1—C12a1 | 1.524 (4) | C13a2—C14a2 | 1.524 (4) |
C13a1—C14a1 | 1.523 (3) | C13a2—H131a2 | 1.000 (8) |
C13a1—H131a1 | 1.000 (9) | C13a2—H132a2 | 1.000 (8) |
C13a1—H132a1 | 1.000 (9) | C14a2—C13a2 | 1.524 (4) |
C14a1—C13a1 | 1.523 (3) | C14a2—C15a2 | 1.523 (4) |
C14a1—C15a1 | 1.522 (4) | C14a2—H141a2 | 1.000 (8) |
C14a1—H141a1 | 1.000 (9) | C14a2—H142a2 | 1.000 (8) |
C14a1—H142a1 | 1.000 (9) | C15a2—C14a2 | 1.523 (4) |
C15a1—C14a1 | 1.522 (4) | C15a2—C16a2 | 1.521 (5) |
C15a1—C16a1 | 1.520 (4) | C15a2—H151a2 | 1.000 (8) |
C15a1—H151a1 | 1.000 (9) | C15a2—H152a2 | 1.000 (8) |
C15a1—H152a1 | 1.000 (9) | C16a2—C15a2 | 1.521 (5) |
C16a1—C15a1 | 1.520 (4) | C16a2—H161a2 | 1.000 (8) |
C16a1—H161a1 | 1.000 (9) | C16a2—H162a2 | 1.000 (8) |
C16a1—H162a1 | 1.000 (9) | C16a2—H163a2 | 1.000 (9) |
C16a1—H163a1 | 1.000 (8) | C12—O1a2 | 1.459 (4) |
C11—O1a1 | 1.46 (3) | C12—C22 | 1.500 (4) |
C11—C21 | 1.501 (4) | C12—H112 | 1.000 (8) |
C11—H111 | 1.000 (9) | C12—H122 | 1.000 (8) |
C11—H121 | 1.000 (9) | C22—C12 | 1.500 (4) |
C21—C11 | 1.501 (4) | C22—O1b2 | 1.462 (4) |
C21—O1b1 | 1.463 (4) | C22—C32 | 1.504 (4) |
C21—C31 | 1.502 (4) | C22—H212 | 1.000 (9) |
C21—H211 | 1.001 (9) | O1b2—C22 | 1.462 (4) |
O1b1—C21 | 1.463 (4) | O1b2—C1b2 | 1.330 (5) |
O1b1—C1b1 | 1.332 (4) | C1b2—O1b2 | 1.330 (5) |
C1b1—O1b1 | 1.332 (4) | C1b2—C2b2 | 1.499 (4) |
C1b1—C2b1 | 1.502 (4) | C1b2—O2b2 | 1.199 (5) |
C1b1—O2b1 | 1.201 (5) | C2b2—C1b2 | 1.499 (4) |
C2b1—C1b1 | 1.502 (4) | C2b2—C3b2 | 1.519 (4) |
C2b1—C3b1 | 1.521 (4) | C2b2—H21b2 | 1.000 (7) |
C2b1—H21b1 | 1.000 (7) | C2b2—H22b2 | 1.000 (9) |
C2b1—H22b1 | 1.000 (8) | O2b2—C1b2 | 1.199 (5) |
O2b1—C1b1 | 1.201 (5) | O2b2—O1c2 | 1.927 (8) |
C3b1—C2b1 | 1.521 (4) | C3b2—C2b2 | 1.519 (4) |
C3b1—C4b1 | 1.522 (4) | C3b2—C4b2 | 1.522 (4) |
C3b1—H31b1 | 0.999 (8) | C3b2—H31b2 | 1.000 (9) |
C3b1—H32b1 | 1.000 (9) | C3b2—H32b2 | 1.000 (9) |
C4b1—C3b1 | 1.522 (4) | C4b2—C3b2 | 1.522 (4) |
C4b1—C5b1 | 1.524 (4) | C4b2—C5b2 | 1.522 (4) |
C4b1—H41b1 | 1.000 (8) | C4b2—H41b2 | 1.000 (9) |
C4b1—H42b1 | 1.000 (9) | C4b2—H42b2 | 1.000 (9) |
C5b1—C4b1 | 1.524 (4) | C5b2—C4b2 | 1.522 (4) |
C5b1—C6b1 | 1.524 (4) | C5b2—C6b2 | 1.524 (4) |
C5b1—H51b1 | 0.999 (8) | C5b2—H51b2 | 0.999 (9) |
C5b1—H52b1 | 1.000 (8) | C5b2—H52b2 | 1.000 (9) |
C6b1—C5b1 | 1.524 (4) | C6b2—C5b2 | 1.524 (4) |
C6b1—C7b1 | 1.526 (4) | C6b2—C7b2 | 1.525 (4) |
C6b1—H61b1 | 1.000 (8) | C6b2—H61b2 | 1.000 (9) |
C6b1—H62b1 | 1.000 (8) | C6b2—H62b2 | 1.000 (9) |
C7b1—C6b1 | 1.526 (4) | C7b2—C6b2 | 1.525 (4) |
C7b1—C8b1 | 1.525 (4) | C7b2—C8b2 | 1.524 (4) |
C7b1—H71b1 | 1.000 (9) | C7b2—H71b2 | 1.000 (9) |
C7b1—H72b1 | 1.000 (8) | C7b2—H72b2 | 1.000 (9) |
C8b1—C7b1 | 1.525 (4) | C8b2—C7b2 | 1.524 (4) |
C8b1—C9b1 | 1.504 (4) | C8b2—C9b2 | 1.503 (4) |
C8b1—H81b1 | 0.999 (9) | C8b2—H81b2 | 1.000 (9) |
C8b1—H82b1 | 1.000 (8) | C8b2—H82b2 | 1.000 (9) |
C9b1—C8b1 | 1.504 (4) | C9b2—C8b2 | 1.503 (4) |
C9b1—C10b1 | 1.305 (4) | C9b2—C10b2 | 1.304 (4) |
C9b1—H91b1 | 1.000 (10) | C9b2—H91b2 | 1.000 (8) |
C10b1—C9b1 | 1.305 (4) | C10b2—C9b2 | 1.304 (4) |
C10b1—C11b1 | 1.503 (4) | C10b2—C11b2 | 1.503 (4) |
C10b1—H101b1 | 1.000 (10) | C10b2—H101b2 | 1.000 (9) |
C11b1—C10b1 | 1.503 (4) | C11b2—C10b2 | 1.503 (4) |
C11b1—C12b1 | 1.524 (4) | C11b2—C12b2 | 1.524 (4) |
C11b1—H111b1 | 1.000 (8) | C11b2—H111b2 | 1.000 (9) |
C11b1—H112b1 | 1.000 (8) | C11b2—H112b2 | 1.000 (9) |
C12b1—C11b1 | 1.524 (4) | C12b2—C11b2 | 1.524 (4) |
C12b1—C13b1 | 1.525 (4) | C12b2—C13b2 | 1.525 (4) |
C12b1—H121b1 | 1.000 (8) | C12b2—H121b2 | 1.000 (9) |
C12b1—H122b1 | 1.000 (8) | C12b2—H122b2 | 1.000 (9) |
C13b1—C12b1 | 1.525 (4) | C13b2—C12b2 | 1.525 (4) |
C13b1—C14b1 | 1.524 (4) | C13b2—C14b2 | 1.523 (4) |
C13b1—H131b1 | 1.000 (8) | C13b2—H131b2 | 1.000 (9) |
C13b1—H132b1 | 1.000 (9) | C13b2—H132b2 | 1.000 (9) |
C14b1—C13b1 | 1.524 (4) | C14b2—C13b2 | 1.523 (4) |
C14b1—C15b1 | 1.525 (4) | C14b2—C15b2 | 1.525 (4) |
C14b1—H141b1 | 1.000 (8) | C14b2—H141b2 | 1.000 (9) |
C14b1—H142b1 | 1.000 (8) | C14b2—H142b2 | 1.000 (9) |
C15b1—C14b1 | 1.525 (4) | C15b2—C14b2 | 1.525 (4) |
C15b1—C16b1 | 1.524 (4) | C15b2—C16b2 | 1.524 (4) |
C15b1—H151b1 | 1.001 (8) | C15b2—H151b2 | 1.000 (9) |
C15b1—H152b1 | 1.001 (8) | C15b2—H152b2 | 1.000 (9) |
C16b1—C15b1 | 1.524 (4) | C16b2—C15b2 | 1.524 (4) |
C16b1—C17b1 | 1.523 (4) | C16b2—C17b2 | 1.522 (4) |
C16b1—H161b1 | 1.000 (8) | C16b2—H161b2 | 1.000 (9) |
C16b1—H162b1 | 1.000 (8) | C16b2—H162b2 | 1.000 (9) |
C17b1—C16b1 | 1.523 (4) | C17b2—C16b2 | 1.522 (4) |
C17b1—C18b1 | 1.520 (4) | C17b2—C18b2 | 1.521 (4) |
C17b1—H171b1 | 1.000 (9) | C17b2—H171b2 | 1.000 (9) |
C17b1—H172b1 | 1.000 (8) | C17b2—H172b2 | 1.000 (9) |
C18b1—C17b1 | 1.520 (4) | C18b2—C17b2 | 1.521 (4) |
C18b1—H181b1 | 1.000 (8) | C18b2—H181b2 | 1.000 (9) |
C18b1—H182b1 | 1.000 (9) | C18b2—H182b2 | 1.000 (9) |
C18b1—H183b1 | 1.000 (8) | C18b2—H183b2 | 1.000 (8) |
C31—C21 | 1.502 (4) | C32—C22 | 1.504 (4) |
C31—O1c1 | 1.461 (5) | C32—O1c2 | 1.462 (5) |
C31—H311 | 1.000 (9) | C32—H312 | 1.000 (9) |
C31—H321 | 1.000 (9) | C32—H322 | 1.000 (8) |
O1c1—C31 | 1.461 (5) | O1c2—O2b2 | 1.927 (8) |
O1c1—C1c1 | 1.331 (4) | O1c2—C32 | 1.462 (5) |
C1c1—O1c1 | 1.331 (4) | O1c2—C1c2 | 1.332 (5) |
C1c1—C2c1 | 1.502 (4) | C1c2—O1c2 | 1.332 (5) |
C1c1—O2c1 | 1.199 (5) | C1c2—C2c2 | 1.503 (4) |
C2c1—C1c1 | 1.502 (4) | C1c2—O2c2 | 1.200 (5) |
C2c1—C3c1 | 1.524 (4) | C2c2—C1c2 | 1.503 (4) |
C2c1—H21c1 | 1.000 (9) | C2c2—C3c2 | 1.525 (4) |
C2c1—H22c1 | 1.000 (8) | C2c2—H21c2 | 1.000 (9) |
O2c1—C1c1 | 1.199 (5) | C2c2—H22c2 | 1.000 (8) |
C3c1—C2c1 | 1.524 (4) | O2c2—C1c2 | 1.200 (5) |
C3c1—C4c1 | 1.525 (4) | C3c2—C2c2 | 1.525 (4) |
C3c1—H31c1 | 1.000 (9) | C3c2—C4c2 | 1.526 (4) |
C3c1—H32c1 | 1.000 (8) | C3c2—H31c2 | 1.000 (8) |
C4c1—C3c1 | 1.525 (4) | C3c2—H32c2 | 1.000 (8) |
C4c1—C5c1 | 1.525 (4) | C4c2—C3c2 | 1.526 (4) |
C4c1—H41c1 | 1.000 (8) | C4c2—C5c2 | 1.525 (4) |
C4c1—H42c1 | 1.000 (8) | C4c2—H41c2 | 1.000 (8) |
C5c1—C4c1 | 1.525 (4) | C4c2—H42c2 | 1.000 (8) |
C5c1—C6c1 | 1.525 (4) | C5c2—C4c2 | 1.525 (4) |
C5c1—H51c1 | 1.000 (8) | C5c2—C6c2 | 1.526 (4) |
C5c1—H52c1 | 1.000 (8) | C5c2—H51c2 | 1.000 (8) |
C6c1—C5c1 | 1.525 (4) | C5c2—H52c2 | 1.000 (8) |
C6c1—C7c1 | 1.525 (4) | C6c2—C5c2 | 1.526 (4) |
C6c1—H61c1 | 1.000 (8) | C6c2—C7c2 | 1.525 (4) |
C6c1—H62c1 | 1.000 (9) | C6c2—H61c2 | 1.000 (8) |
C7c1—C6c1 | 1.525 (4) | C6c2—H62c2 | 1.000 (8) |
C7c1—C8c1 | 1.525 (4) | C7c2—C6c2 | 1.525 (4) |
C7c1—H71c1 | 1.000 (8) | C7c2—C8c2 | 1.525 (4) |
C7c1—H72c1 | 1.000 (9) | C7c2—H71c2 | 1.000 (8) |
C8c1—C7c1 | 1.525 (4) | C7c2—H72c2 | 1.000 (8) |
C8c1—C9c1 | 1.524 (4) | C8c2—C7c2 | 1.525 (4) |
C8c1—H81c1 | 1.000 (8) | C8c2—C9c2 | 1.525 (4) |
C8c1—H82c1 | 1.000 (9) | C8c2—H81c2 | 1.000 (8) |
C9c1—C8c1 | 1.524 (4) | C8c2—H82c2 | 1.000 (8) |
C9c1—C10c1 | 1.524 (4) | C9c2—C8c2 | 1.525 (4) |
C9c1—H91c1 | 1.000 (8) | C9c2—C10c2 | 1.526 (4) |
C9c1—H92c1 | 1.000 (9) | C9c2—H91c2 | 1.000 (8) |
C10c1—C9c1 | 1.524 (4) | C9c2—H92c2 | 1.000 (8) |
C10c1—C11c1 | 1.525 (4) | C10c2—C9c2 | 1.526 (4) |
C10c1—H101c1 | 1.000 (8) | C10c2—C11c2 | 1.526 (4) |
C10c1—H102c1 | 1.000 (9) | C10c2—H101c2 | 1.000 (8) |
C11c1—C10c1 | 1.525 (4) | C10c2—H102c2 | 1.000 (8) |
C11c1—C12c1 | 1.526 (4) | C11c2—C10c2 | 1.526 (4) |
C11c1—H111c1 | 1.000 (8) | C11c2—C12c2 | 1.527 (4) |
C11c1—H112c1 | 1.000 (9) | C11c2—H111c2 | 1.000 (8) |
C12c1—C11c1 | 1.526 (4) | C11c2—H112c2 | 1.000 (8) |
C12c1—C13c1 | 1.526 (4) | C12c2—C11c2 | 1.527 (4) |
C12c1—H121c1 | 1.000 (8) | C12c2—C13c2 | 1.526 (4) |
C12c1—H122c1 | 1.000 (9) | C12c2—H121c2 | 1.000 (8) |
C13c1—C12c1 | 1.526 (4) | C12c2—H122c2 | 1.000 (8) |
C13c1—C14c1 | 1.526 (4) | C13c2—C12c2 | 1.526 (4) |
C13c1—H131c1 | 1.000 (8) | C13c2—C14c2 | 1.526 (4) |
C13c1—H132c1 | 1.000 (9) | C13c2—H131c2 | 1.000 (8) |
C14c1—C13c1 | 1.526 (4) | C13c2—H132c2 | 1.000 (8) |
C14c1—C15c1 | 1.525 (4) | C14c2—C13c2 | 1.526 (4) |
C14c1—H141c1 | 1.000 (8) | C14c2—C15c2 | 1.524 (4) |
C14c1—H142c1 | 1.001 (9) | C14c2—H141c2 | 1.000 (8) |
C15c1—C14c1 | 1.525 (4) | C14c2—H142c2 | 1.000 (8) |
C15c1—C16c1 | 1.522 (5) | C15c2—C14c2 | 1.524 (4) |
C15c1—H151c1 | 1.000 (8) | C15c2—C16c2 | 1.521 (5) |
C15c1—H152c1 | 0.999 (9) | C15c2—H151c2 | 1.000 (8) |
C16c1—C15c1 | 1.522 (5) | C15c2—H152c2 | 1.000 (8) |
C16c1—H161c1 | 1.000 (9) | C16c2—C15c2 | 1.521 (5) |
C16c1—H162c1 | 0.999 (8) | C16c2—H161c2 | 0.999 (9) |
C16c1—H163c1 | 1.001 (9) | C16c2—H162c2 | 1.000 (8) |
H161a1—C16a1 | 1.000 (9) | C16c2—H163c2 | 1.001 (9) |
H162a1—C16a1 | 1.000 (9) | H161a2—C16a2 | 1.000 (8) |
H163a1—C16a1 | 1.000 (8) | H162a2—C16a2 | 1.000 (8) |
H151a1—C15a1 | 1.000 (9) | H163a2—C16a2 | 1.000 (9) |
H152a1—C15a1 | 1.000 (9) | H151a2—C15a2 | 1.000 (8) |
H141a1—C14a1 | 1.000 (9) | H152a2—C15a2 | 1.000 (8) |
H142a1—C14a1 | 1.000 (9) | H141a2—C14a2 | 1.000 (8) |
H131a1—C13a1 | 1.000 (9) | H142a2—C14a2 | 1.000 (8) |
H132a1—C13a1 | 1.000 (9) | H131a2—C13a2 | 1.000 (8) |
H121a1—C12a1 | 1.000 (9) | H132a2—C13a2 | 1.000 (8) |
H122a1—C12a1 | 1.000 (9) | H121a2—C12a2 | 1.000 (8) |
H111a1—C11a1 | 1.000 (9) | H122a2—C12a2 | 0.999 (8) |
H112a1—C11a1 | 0.999 (9) | H111a2—C11a2 | 1.000 (8) |
H101a1—C10a1 | 1.000 (9) | H112a2—C11a2 | 1.000 (8) |
H102a1—C10a1 | 1.000 (9) | H101a2—C10a2 | 1.000 (8) |
H91a1—C9a1 | 1.000 (9) | H102a2—C10a2 | 1.000 (8) |
H92a1—C9a1 | 1.000 (9) | H91a2—C9a2 | 1.000 (8) |
H81a1—C8a1 | 1.000 (9) | H92a2—C9a2 | 1.000 (8) |
H82a1—C8a1 | 1.000 (9) | H81a2—C8a2 | 1.000 (8) |
H71a1—C7a1 | 1.000 (9) | H82a2—C8a2 | 1.000 (8) |
H72a1—C7a1 | 1.000 (9) | H71a2—C7a2 | 1.000 (8) |
H61a1—C6a1 | 1.000 (9) | H72a2—C7a2 | 1.000 (8) |
H62a1—C6a1 | 1.000 (9) | H61a2—C6a2 | 1.000 (8) |
H51a1—C5a1 | 1.000 (9) | H62a2—C6a2 | 0.999 (8) |
H52a1—C5a1 | 1.000 (9) | H51a2—C5a2 | 1.000 (8) |
H41a1—C4a1 | 1.000 (9) | H52a2—C5a2 | 1.000 (8) |
H42a1—C4a1 | 1.000 (9) | H41a2—C4a2 | 1.000 (8) |
H31a1—C3a1 | 1.000 (9) | H42a2—C4a2 | 1.000 (8) |
H32a1—C3a1 | 1.000 (9) | H31a2—C3a2 | 1.000 (8) |
H21a1—C2a1 | 1.000 (9) | H32a2—C3a2 | 1.000 (8) |
H22a1—C2a1 | 1.000 (9) | H21a2—C2a2 | 1.000 (8) |
H111—C11 | 1.000 (9) | H22a2—C2a2 | 1.000 (8) |
H121—C11 | 1.000 (9) | H112—C12 | 1.000 (8) |
H181b1—C18b1 | 1.000 (8) | H122—C12 | 1.000 (8) |
H182b1—C18b1 | 1.000 (9) | H181b2—C18b2 | 1.000 (9) |
H183b1—C18b1 | 1.000 (8) | H182b2—C18b2 | 1.000 (9) |
H171b1—C17b1 | 1.000 (9) | H183b2—C18b2 | 1.000 (8) |
H172b1—C17b1 | 1.000 (8) | H171b2—C17b2 | 1.000 (9) |
H161b1—C16b1 | 1.000 (8) | H172b2—C17b2 | 1.000 (9) |
H162b1—C16b1 | 1.000 (8) | H161b2—C16b2 | 1.000 (9) |
H151b1—C15b1 | 1.001 (8) | H162b2—C16b2 | 1.000 (9) |
H152b1—C15b1 | 1.001 (8) | H151b2—C15b2 | 1.000 (9) |
H141b1—C14b1 | 1.000 (8) | H152b2—C15b2 | 1.000 (9) |
H142b1—C14b1 | 1.000 (8) | H141b2—C14b2 | 1.000 (9) |
H131b1—C13b1 | 1.000 (8) | H142b2—C14b2 | 1.000 (9) |
H132b1—C13b1 | 1.000 (9) | H131b2—C13b2 | 1.000 (9) |
H121b1—C12b1 | 1.000 (8) | H132b2—C13b2 | 1.000 (9) |
H122b1—C12b1 | 1.000 (8) | H121b2—C12b2 | 1.000 (9) |
H111b1—C11b1 | 1.000 (8) | H122b2—C12b2 | 1.000 (9) |
H112b1—C11b1 | 1.000 (8) | H111b2—C11b2 | 1.000 (9) |
H101b1—C10b1 | 1.000 (10) | H112b2—C11b2 | 1.000 (9) |
H91b1—C9b1 | 1.000 (10) | H101b2—C10b2 | 1.000 (9) |
H81b1—C8b1 | 0.999 (9) | H91b2—C9b2 | 1.000 (8) |
H82b1—C8b1 | 1.000 (8) | H81b2—C8b2 | 1.000 (9) |
H71b1—C7b1 | 1.000 (9) | H82b2—C8b2 | 1.000 (9) |
H72b1—C7b1 | 1.000 (8) | H71b2—C7b2 | 1.000 (9) |
H61b1—C6b1 | 1.000 (8) | H72b2—C7b2 | 1.000 (9) |
H62b1—C6b1 | 1.000 (8) | H61b2—C6b2 | 1.000 (9) |
H51b1—C5b1 | 0.999 (8) | H62b2—C6b2 | 1.000 (9) |
H52b1—C5b1 | 1.000 (8) | H51b2—C5b2 | 0.999 (9) |
H41b1—C4b1 | 1.000 (8) | H52b2—C5b2 | 1.000 (9) |
H42b1—C4b1 | 1.000 (9) | H41b2—C4b2 | 1.000 (9) |
H31b1—C3b1 | 0.999 (8) | H42b2—C4b2 | 1.000 (9) |
H32b1—C3b1 | 1.000 (9) | H31b2—C3b2 | 1.000 (9) |
H21b1—C2b1 | 1.000 (7) | H32b2—C3b2 | 1.000 (9) |
H22b1—C2b1 | 1.000 (8) | H21b2—C2b2 | 1.000 (7) |
H211—C21 | 1.001 (9) | H22b2—C2b2 | 1.000 (9) |
H161c1—C16c1 | 1.000 (9) | H212—C22 | 1.000 (9) |
H162c1—C16c1 | 0.999 (8) | H161c2—C16c2 | 0.999 (9) |
H163c1—C16c1 | 1.001 (9) | H162c2—C16c2 | 1.000 (8) |
H151c1—C15c1 | 1.000 (8) | H163c2—C16c2 | 1.001 (9) |
H152c1—C15c1 | 0.999 (9) | H151c2—C15c2 | 1.000 (8) |
H141c1—C14c1 | 1.000 (8) | H152c2—C15c2 | 1.000 (8) |
H142c1—C14c1 | 1.001 (9) | H141c2—C14c2 | 1.000 (8) |
H131c1—C13c1 | 1.000 (8) | H142c2—C14c2 | 1.000 (8) |
H132c1—C13c1 | 1.000 (9) | H131c2—C13c2 | 1.000 (8) |
H121c1—C12c1 | 1.000 (8) | H132c2—C13c2 | 1.000 (8) |
H122c1—C12c1 | 1.000 (9) | H121c2—C12c2 | 1.000 (8) |
H111c1—C11c1 | 1.000 (8) | H122c2—C12c2 | 1.000 (8) |
H112c1—C11c1 | 1.000 (9) | H111c2—C11c2 | 1.000 (8) |
H101c1—C10c1 | 1.000 (8) | H112c2—C11c2 | 1.000 (8) |
H102c1—C10c1 | 1.000 (9) | H101c2—C10c2 | 1.000 (8) |
H91c1—C9c1 | 1.000 (8) | H102c2—C10c2 | 1.000 (8) |
H92c1—C9c1 | 1.000 (9) | H91c2—C9c2 | 1.000 (8) |
H81c1—C8c1 | 1.000 (8) | H92c2—C9c2 | 1.000 (8) |
H82c1—C8c1 | 1.000 (9) | H81c2—C8c2 | 1.000 (8) |
H71c1—C7c1 | 1.000 (8) | H82c2—C8c2 | 1.000 (8) |
H72c1—C7c1 | 1.000 (9) | H71c2—C7c2 | 1.000 (8) |
H61c1—C6c1 | 1.000 (8) | H72c2—C7c2 | 1.000 (8) |
H62c1—C6c1 | 1.000 (9) | H61c2—C6c2 | 1.000 (8) |
H51c1—C5c1 | 1.000 (8) | H62c2—C6c2 | 1.000 (8) |
H52c1—C5c1 | 1.000 (8) | H51c2—C5c2 | 1.000 (8) |
H41c1—C4c1 | 1.000 (8) | H52c2—C5c2 | 1.000 (8) |
H42c1—C4c1 | 1.000 (8) | H41c2—C4c2 | 1.000 (8) |
H31c1—C3c1 | 1.000 (9) | H42c2—C4c2 | 1.000 (8) |
H32c1—C3c1 | 1.000 (8) | H31c2—C3c2 | 1.000 (8) |
H21c1—C2c1 | 1.000 (9) | H32c2—C3c2 | 1.000 (8) |
H22c1—C2c1 | 1.000 (8) | H21c2—C2c2 | 1.000 (9) |
H311—C31 | 1.000 (9) | H22c2—C2c2 | 1.000 (8) |
H321—C31 | 1.000 (9) | H312—C32 | 1.000 (9) |
O1a2—C1a2 | 1.328 (5) | H322—C32 | 1.000 (8) |
| | | |
C1a1—O1a1—C11 | 117 (2) | C1a2—O1a2—C12 | 116.2 (3) |
O1a1—C1a1—C2a1 | 111 (3) | O1a2—C1a2—C2a2 | 110.7 (3) |
O1a1—C1a1—O2a1 | 124 (3) | O1a2—C1a2—O2a2 | 123.5 (5) |
C2a1—C1a1—O2a1 | 124.4 (4) | C2a2—C1a2—O2a2 | 124.2 (5) |
C1a1—C2a1—C3a1 | 110.7 (2) | C1a2—C2a2—C3a2 | 110.6 (3) |
C1a1—C2a1—H21a1 | 109.1 (6) | C1a2—C2a2—H21a2 | 109.1 (6) |
C1a1—C2a1—H22a1 | 109.0 (6) | C1a2—C2a2—H22a2 | 109.0 (6) |
C3a1—C2a1—H21a1 | 109.4 (8) | C3a2—C2a2—H21a2 | 109.4 (7) |
C3a1—C2a1—H22a1 | 109.4 (8) | C3a2—C2a2—H22a2 | 109.5 (8) |
H21a1—C2a1—H22a1 | 109.2 (7) | H21a2—C2a2—H22a2 | 109.2 (9) |
C2a1—C3a1—C4a1 | 110.9 (2) | C2a2—C3a2—C4a2 | 110.3 (3) |
C2a1—C3a1—H31a1 | 109.0 (8) | C2a2—C3a2—H31a2 | 109.1 (7) |
C2a1—C3a1—H32a1 | 109.0 (8) | C2a2—C3a2—H32a2 | 109.0 (8) |
C4a1—C3a1—H31a1 | 109.3 (6) | C4a2—C3a2—H31a2 | 109.5 (6) |
C4a1—C3a1—H32a1 | 109.2 (6) | C4a2—C3a2—H32a2 | 109.5 (6) |
H31a1—C3a1—H32a1 | 109.3 (7) | H31a2—C3a2—H32a2 | 109.3 (9) |
C3a1—C4a1—C5a1 | 111.3 (2) | C3a2—C4a2—C5a2 | 111.5 (3) |
C3a1—C4a1—H41a1 | 109.1 (6) | C3a2—C4a2—H41a2 | 109.1 (6) |
C3a1—C4a1—H42a1 | 108.9 (6) | C3a2—C4a2—H42a2 | 108.9 (6) |
C5a1—C4a1—H41a1 | 109.3 (8) | C5a2—C4a2—H41a2 | 109.2 (8) |
C5a1—C4a1—H42a1 | 109.1 (8) | C5a2—C4a2—H42a2 | 109.1 (7) |
H41a1—C4a1—H42a1 | 109.1 (7) | H41a2—C4a2—H42a2 | 109.0 (8) |
C4a1—C5a1—C6a1 | 110.6 (2) | C4a2—C5a2—C6a2 | 110.1 (3) |
C4a1—C5a1—H51a1 | 109.3 (8) | C4a2—C5a2—H51a2 | 109.4 (8) |
C4a1—C5a1—H52a1 | 109.3 (8) | C4a2—C5a2—H52a2 | 109.4 (7) |
C6a1—C5a1—H51a1 | 109.2 (6) | C6a2—C5a2—H51a2 | 109.4 (6) |
C6a1—C5a1—H52a1 | 109.2 (6) | C6a2—C5a2—H52a2 | 109.3 (6) |
H51a1—C5a1—H52a1 | 109.2 (7) | H51a2—C5a2—H52a2 | 109.3 (9) |
C5a1—C6a1—C7a1 | 111.4 (2) | C5a2—C6a2—C7a2 | 111.7 (3) |
C5a1—C6a1—H61a1 | 109.1 (6) | C5a2—C6a2—H61a2 | 109.1 (6) |
C5a1—C6a1—H62a1 | 109.1 (6) | C5a2—C6a2—H62a2 | 109.0 (6) |
C7a1—C6a1—H61a1 | 108.9 (8) | C7a2—C6a2—H61a2 | 109.0 (8) |
C7a1—C6a1—H62a1 | 109.0 (8) | C7a2—C6a2—H62a2 | 108.9 (7) |
H61a1—C6a1—H62a1 | 109.2 (7) | H61a2—C6a2—H62a2 | 109.1 (9) |
C6a1—C7a1—C8a1 | 110.7 (2) | C6a2—C7a2—C8a2 | 110.2 (3) |
C6a1—C7a1—H71a1 | 109.3 (8) | C6a2—C7a2—H71a2 | 109.4 (8) |
C6a1—C7a1—H72a1 | 109.2 (8) | C6a2—C7a2—H72a2 | 109.3 (7) |
C8a1—C7a1—H71a1 | 109.3 (6) | C8a2—C7a2—H71a2 | 109.4 (6) |
C8a1—C7a1—H72a1 | 109.1 (6) | C8a2—C7a2—H72a2 | 109.3 (6) |
H71a1—C7a1—H72a1 | 109.2 (7) | H71a2—C7a2—H72a2 | 109.3 (9) |
C7a1—C8a1—C9a1 | 110.1 (2) | C7a2—C8a2—C9a2 | 111.0 (3) |
C7a1—C8a1—H81a1 | 109.3 (6) | C7a2—C8a2—H81a2 | 109.3 (6) |
C7a1—C8a1—H82a1 | 109.4 (6) | C7a2—C8a2—H82a2 | 109.2 (6) |
C9a1—C8a1—H81a1 | 109.2 (8) | C9a2—C8a2—H81a2 | 109.2 (8) |
C9a1—C8a1—H82a1 | 109.3 (8) | C9a2—C8a2—H82a2 | 109.0 (7) |
H81a1—C8a1—H82a1 | 109.4 (7) | H81a2—C8a2—H82a2 | 109.2 (9) |
C8a1—C9a1—C10a1 | 110.44 (19) | C8a2—C9a2—C10a2 | 111.0 (3) |
C8a1—C9a1—H91a1 | 109.3 (8) | C8a2—C9a2—H91a2 | 109.0 (8) |
C8a1—C9a1—H92a1 | 109.1 (8) | C8a2—C9a2—H92a2 | 109.2 (7) |
C10a1—C9a1—H91a1 | 109.3 (6) | C10a2—C9a2—H91a2 | 109.1 (6) |
C10a1—C9a1—H92a1 | 109.2 (6) | C10a2—C9a2—H92a2 | 109.3 (6) |
H91a1—C9a1—H92a1 | 109.4 (7) | H91a2—C9a2—H92a2 | 109.3 (9) |
C9a1—C10a1—C11a1 | 109.96 (19) | C9a2—C10a2—C11a2 | 110.3 (3) |
C9a1—C10a1—H101a1 | 109.3 (6) | C9a2—C10a2—H101a2 | 109.4 (6) |
C9a1—C10a1—H102a1 | 109.4 (6) | C9a2—C10a2—H102a2 | 109.3 (6) |
C11a1—C10a1—H101a1 | 109.4 (8) | C11a2—C10a2—H101a2 | 109.4 (8) |
C11a1—C10a1—H102a1 | 109.4 (8) | C11a2—C10a2—H102a2 | 109.2 (7) |
H101a1—C10a1—H102a1 | 109.4 (7) | H101a2—C10a2—H102a2 | 109.3 (9) |
C10a1—C11a1—C12a1 | 110.43 (19) | C10a2—C11a2—C12a2 | 111.2 (3) |
C10a1—C11a1—H111a1 | 109.3 (8) | C10a2—C11a2—H111a2 | 109.1 (8) |
C10a1—C11a1—H112a1 | 109.3 (8) | C10a2—C11a2—H112a2 | 109.2 (7) |
C12a1—C11a1—H111a1 | 109.2 (6) | C12a2—C11a2—H111a2 | 109.0 (6) |
C12a1—C11a1—H112a1 | 109.2 (6) | C12a2—C11a2—H112a2 | 109.0 (7) |
H111a1—C11a1—H112a1 | 109.4 (7) | H111a2—C11a2—H112a2 | 109.2 (9) |
C11a1—C12a1—C13a1 | 110.02 (19) | C11a2—C12a2—C13a2 | 110.2 (3) |
C11a1—C12a1—H121a1 | 109.3 (6) | C11a2—C12a2—H121a2 | 109.4 (6) |
C11a1—C12a1—H122a1 | 109.3 (6) | C11a2—C12a2—H122a2 | 109.3 (7) |
C13a1—C12a1—H121a1 | 109.3 (8) | C13a2—C12a2—H121a2 | 109.3 (8) |
C13a1—C12a1—H122a1 | 109.4 (8) | C13a2—C12a2—H122a2 | 109.4 (7) |
H121a1—C12a1—H122a1 | 109.4 (7) | H121a2—C12a2—H122a2 | 109.3 (9) |
C12a1—C13a1—C14a1 | 110.30 (19) | C12a2—C13a2—C14a2 | 110.9 (3) |
C12a1—C13a1—H131a1 | 109.4 (8) | C12a2—C13a2—H131a2 | 109.3 (8) |
C12a1—C13a1—H132a1 | 109.3 (8) | C12a2—C13a2—H132a2 | 109.2 (7) |
C14a1—C13a1—H131a1 | 109.3 (6) | C14a2—C13a2—H131a2 | 109.2 (6) |
C14a1—C13a1—H132a1 | 109.1 (6) | C14a2—C13a2—H132a2 | 109.1 (6) |
H131a1—C13a1—H132a1 | 109.3 (7) | H131a2—C13a2—H132a2 | 109.1 (9) |
C13a1—C14a1—C15a1 | 110.06 (19) | C13a2—C14a2—C15a2 | 110.4 (3) |
C13a1—C14a1—H141a1 | 109.5 (6) | C13a2—C14a2—H141a2 | 109.4 (6) |
C13a1—C14a1—H142a1 | 109.6 (6) | C13a2—C14a2—H142a2 | 109.4 (6) |
C15a1—C14a1—H141a1 | 109.1 (8) | C15a2—C14a2—H141a2 | 109.2 (8) |
C15a1—C14a1—H142a1 | 109.2 (8) | C15a2—C14a2—H142a2 | 109.1 (7) |
H141a1—C14a1—H142a1 | 109.4 (7) | H141a2—C14a2—H142a2 | 109.3 (9) |
C14a1—C15a1—C16a1 | 110.1 (2) | C14a2—C15a2—C16a2 | 110.2 (3) |
C14a1—C15a1—H151a1 | 109.5 (8) | C14a2—C15a2—H151a2 | 109.5 (8) |
C14a1—C15a1—H152a1 | 109.5 (8) | C14a2—C15a2—H152a2 | 109.5 (7) |
C16a1—C15a1—H151a1 | 109.1 (6) | C16a2—C15a2—H151a2 | 109.3 (6) |
C16a1—C15a1—H152a1 | 109.2 (6) | C16a2—C15a2—H152a2 | 109.1 (7) |
H151a1—C15a1—H152a1 | 109.4 (7) | H151a2—C15a2—H152a2 | 109.2 (9) |
C15a1—C16a1—H161a1 | 109.5 (6) | C15a2—C16a2—H161a2 | 109.5 (7) |
C15a1—C16a1—H162a1 | 109.5 (6) | C15a2—C16a2—H162a2 | 109.6 (6) |
C15a1—C16a1—H163a1 | 109.4 (4) | C15a2—C16a2—H163a2 | 109.4 (5) |
H161a1—C16a1—H162a1 | 109.5 (7) | H161a2—C16a2—H162a2 | 109.5 (9) |
H161a1—C16a1—H163a1 | 109.4 (10) | H161a2—C16a2—H163a2 | 109.4 (8) |
H162a1—C16a1—H163a1 | 109.4 (11) | H162a2—C16a2—H163a2 | 109.3 (11) |
O1a1—C11—C21 | 105 (3) | O1a2—C12—C22 | 110.4 (3) |
O1a1—C11—H111 | 110.3 (11) | O1a2—C12—H112 | 109.0 (7) |
O1a1—C11—H121 | 110.3 (18) | O1a2—C12—H122 | 109.3 (7) |
C21—C11—H111 | 110.6 (5) | C22—C12—H112 | 109.3 (7) |
C21—C11—H121 | 110.5 (6) | C22—C12—H122 | 109.6 (8) |
H111—C11—H121 | 110.4 (7) | H112—C12—H122 | 109.2 (7) |
C11—C21—O1b1 | 110.2 (2) | C12—C22—O1b2 | 108.6 (3) |
C11—C21—C31 | 109.6 (3) | C12—C22—C32 | 109.6 (3) |
C11—C21—H211 | 108.9 (5) | C12—C22—H212 | 105.7 (5) |
O1b1—C21—C31 | 110.1 (2) | O1b2—C22—C32 | 121.4 (3) |
O1b1—C21—H211 | 109.0 (6) | O1b2—C22—H212 | 105.2 (7) |
C31—C21—H211 | 109.0 (5) | C32—C22—H212 | 105.2 (5) |
C21—O1b1—C1b1 | 117.1 (3) | C22—O1b2—C1b2 | 117.8 (3) |
O1b1—C1b1—C2b1 | 111.4 (3) | O1b2—C1b2—C2b2 | 111.0 (3) |
O1b1—C1b1—O2b1 | 124.3 (6) | O1b2—C1b2—O2b2 | 124.5 (5) |
C2b1—C1b1—O2b1 | 124.2 (6) | C2b2—C1b2—O2b2 | 124.4 (5) |
C1b1—C2b1—C3b1 | 110.2 (3) | C1b2—C2b2—C3b2 | 109.6 (3) |
C1b1—C2b1—H21b1 | 109.4 (8) | C1b2—C2b2—H21b2 | 109.5 (8) |
C1b1—C2b1—H22b1 | 109.4 (6) | C1b2—C2b2—H22b2 | 109.5 (5) |
C3b1—C2b1—H21b1 | 109.2 (7) | C3b2—C2b2—H21b2 | 109.4 (7) |
C3b1—C2b1—H22b1 | 109.3 (8) | C3b2—C2b2—H22b2 | 109.4 (7) |
H21b1—C2b1—H22b1 | 109.2 (9) | H21b2—C2b2—H22b2 | 109.5 (9) |
C2b1—C3b1—C4b1 | 110.4 (3) | C2b2—C3b2—C4b2 | 109.9 (3) |
C2b1—C3b1—H31b1 | 109.3 (8) | C2b2—C3b2—H31b2 | 109.2 (8) |
C2b1—C3b1—H32b1 | 108.9 (7) | C2b2—C3b2—H32b2 | 109.2 (7) |
C4b1—C3b1—H31b1 | 109.5 (6) | C4b2—C3b2—H31b2 | 109.6 (6) |
C4b1—C3b1—H32b1 | 109.4 (6) | C4b2—C3b2—H32b2 | 109.5 (6) |
H31b1—C3b1—H32b1 | 109.3 (8) | H31b2—C3b2—H32b2 | 109.4 (7) |
C3b1—C4b1—C5b1 | 110.5 (3) | C3b2—C4b2—C5b2 | 110.2 (2) |
C3b1—C4b1—H41b1 | 109.1 (6) | C3b2—C4b2—H41b2 | 109.2 (6) |
C3b1—C4b1—H42b1 | 109.2 (6) | C3b2—C4b2—H42b2 | 109.1 (6) |
C5b1—C4b1—H41b1 | 109.4 (8) | C5b2—C4b2—H41b2 | 109.4 (8) |
C5b1—C4b1—H42b1 | 109.4 (7) | C5b2—C4b2—H42b2 | 109.5 (7) |
H41b1—C4b1—H42b1 | 109.2 (8) | H41b2—C4b2—H42b2 | 109.4 (7) |
C4b1—C5b1—C6b1 | 110.6 (3) | C4b2—C5b2—C6b2 | 111.0 (2) |
C4b1—C5b1—H51b1 | 109.1 (7) | C4b2—C5b2—H51b2 | 108.9 (7) |
C4b1—C5b1—H52b1 | 109.1 (8) | C4b2—C5b2—H52b2 | 109.1 (8) |
C6b1—C5b1—H51b1 | 109.3 (6) | C6b2—C5b2—H51b2 | 109.2 (6) |
C6b1—C5b1—H52b1 | 109.4 (6) | C6b2—C5b2—H52b2 | 109.4 (6) |
H51b1—C5b1—H52b1 | 109.3 (8) | H51b2—C5b2—H52b2 | 109.3 (7) |
C5b1—C6b1—C7b1 | 111.3 (3) | C5b2—C6b2—C7b2 | 110.6 (2) |
C5b1—C6b1—H61b1 | 108.9 (6) | C5b2—C6b2—H61b2 | 109.2 (6) |
C5b1—C6b1—H62b1 | 109.0 (6) | C5b2—C6b2—H62b2 | 109.1 (6) |
C7b1—C6b1—H61b1 | 109.3 (7) | C7b2—C6b2—H61b2 | 109.4 (7) |
C7b1—C6b1—H62b1 | 109.2 (8) | C7b2—C6b2—H62b2 | 109.4 (8) |
H61b1—C6b1—H62b1 | 109.1 (8) | H61b2—C6b2—H62b2 | 109.2 (7) |
C6b1—C7b1—C8b1 | 110.3 (3) | C6b2—C7b2—C8b2 | 110.6 (2) |
C6b1—C7b1—H71b1 | 109.3 (7) | C6b2—C7b2—H71b2 | 109.2 (7) |
C6b1—C7b1—H72b1 | 109.4 (8) | C6b2—C7b2—H72b2 | 109.4 (8) |
C8b1—C7b1—H71b1 | 109.2 (6) | C8b2—C7b2—H71b2 | 109.1 (6) |
C8b1—C7b1—H72b1 | 109.3 (6) | C8b2—C7b2—H72b2 | 109.2 (6) |
H71b1—C7b1—H72b1 | 109.3 (8) | H71b2—C7b2—H72b2 | 109.2 (7) |
C7b1—C8b1—C9b1 | 111.5 (3) | C7b2—C8b2—C9b2 | 111.0 (3) |
C7b1—C8b1—H81b1 | 109.1 (6) | C7b2—C8b2—H81b2 | 109.1 (6) |
C7b1—C8b1—H82b1 | 109.2 (6) | C7b2—C8b2—H82b2 | 109.2 (6) |
C9b1—C8b1—H81b1 | 108.9 (7) | C9b2—C8b2—H81b2 | 109.1 (8) |
C9b1—C8b1—H82b1 | 108.9 (9) | C9b2—C8b2—H82b2 | 109.1 (10) |
H81b1—C8b1—H82b1 | 109.2 (8) | H81b2—C8b2—H82b2 | 109.4 (7) |
C8b1—C9b1—C10b1 | 120.2 (3) | C8b2—C9b2—C10b2 | 128.1 (3) |
C8b1—C9b1—H91b1 | 119.4 (7) | C8b2—C9b2—H91b2 | 116.0 (6) |
C10b1—C9b1—H91b1 | 119.4 (7) | C10b2—C9b2—H91b2 | 115.9 (7) |
C9b1—C10b1—C11b1 | 119.9 (3) | C9b2—C10b2—C11b2 | 127.1 (3) |
C9b1—C10b1—H101b1 | 119.6 (7) | C9b2—C10b2—H101b2 | 116.6 (7) |
C11b1—C10b1—H101b1 | 119.5 (7) | C11b2—C10b2—H101b2 | 116.4 (7) |
C10b1—C11b1—C12b1 | 111.8 (3) | C10b2—C11b2—C12b2 | 112.0 (3) |
C10b1—C11b1—H111b1 | 108.9 (7) | C10b2—C11b2—H111b2 | 108.8 (8) |
C10b1—C11b1—H112b1 | 108.9 (9) | C10b2—C11b2—H112b2 | 108.9 (9) |
C12b1—C11b1—H111b1 | 109.0 (6) | C12b2—C11b2—H111b2 | 109.0 (6) |
C12b1—C11b1—H112b1 | 109.1 (6) | C12b2—C11b2—H112b2 | 109.1 (6) |
H111b1—C11b1—H112b1 | 109.1 (8) | H111b2—C11b2—H112b2 | 109.1 (7) |
C11b1—C12b1—C13b1 | 109.6 (3) | C11b2—C12b2—C13b2 | 109.3 (2) |
C11b1—C12b1—H121b1 | 109.4 (6) | C11b2—C12b2—H121b2 | 109.5 (6) |
C11b1—C12b1—H122b1 | 109.3 (6) | C11b2—C12b2—H122b2 | 109.3 (6) |
C13b1—C12b1—H121b1 | 109.6 (8) | C13b2—C12b2—H121b2 | 109.6 (8) |
C13b1—C12b1—H122b1 | 109.5 (7) | C13b2—C12b2—H122b2 | 109.6 (8) |
H121b1—C12b1—H122b1 | 109.4 (8) | H121b2—C12b2—H122b2 | 109.4 (7) |
C12b1—C13b1—C14b1 | 111.9 (3) | C12b2—C13b2—C14b2 | 112.0 (2) |
C12b1—C13b1—H131b1 | 109.0 (8) | C12b2—C13b2—H131b2 | 109.0 (8) |
C12b1—C13b1—H132b1 | 109.0 (7) | C12b2—C13b2—H132b2 | 109.0 (8) |
C14b1—C13b1—H131b1 | 109.0 (6) | C14b2—C13b2—H131b2 | 109.0 (6) |
C14b1—C13b1—H132b1 | 108.9 (6) | C14b2—C13b2—H132b2 | 108.8 (6) |
H131b1—C13b1—H132b1 | 109.1 (8) | H131b2—C13b2—H132b2 | 109.1 (7) |
C13b1—C14b1—C15b1 | 110.1 (3) | C13b2—C14b2—C15b2 | 110.0 (2) |
C13b1—C14b1—H141b1 | 109.4 (6) | C13b2—C14b2—H141b2 | 109.3 (6) |
C13b1—C14b1—H142b1 | 109.3 (6) | C13b2—C14b2—H142b2 | 109.3 (6) |
C15b1—C14b1—H141b1 | 109.4 (8) | C15b2—C14b2—H141b2 | 109.4 (8) |
C15b1—C14b1—H142b1 | 109.3 (7) | C15b2—C14b2—H142b2 | 109.3 (8) |
H141b1—C14b1—H142b1 | 109.4 (8) | H141b2—C14b2—H142b2 | 109.5 (7) |
C14b1—C15b1—C16b1 | 111.2 (3) | C14b2—C15b2—C16b2 | 111.2 (2) |
C14b1—C15b1—H151b1 | 109.2 (7) | C14b2—C15b2—H151b2 | 109.2 (8) |
C14b1—C15b1—H152b1 | 109.2 (8) | C14b2—C15b2—H152b2 | 109.2 (8) |
C16b1—C15b1—H151b1 | 109.1 (6) | C16b2—C15b2—H151b2 | 109.1 (6) |
C16b1—C15b1—H152b1 | 109.0 (6) | C16b2—C15b2—H152b2 | 109.0 (6) |
H151b1—C15b1—H152b1 | 109.1 (8) | H151b2—C15b2—H152b2 | 109.1 (7) |
C15b1—C16b1—C17b1 | 110.3 (3) | C15b2—C16b2—C17b2 | 110.3 (2) |
C15b1—C16b1—H161b1 | 109.5 (6) | C15b2—C16b2—H161b2 | 109.4 (6) |
C15b1—C16b1—H162b1 | 109.5 (6) | C15b2—C16b2—H162b2 | 109.6 (6) |
C17b1—C16b1—H161b1 | 109.1 (8) | C17b2—C16b2—H161b2 | 109.0 (8) |
C17b1—C16b1—H162b1 | 109.1 (8) | C17b2—C16b2—H162b2 | 109.1 (8) |
H161b1—C16b1—H162b1 | 109.3 (7) | H161b2—C16b2—H162b2 | 109.4 (7) |
C16b1—C17b1—C18b1 | 110.4 (3) | C16b2—C17b2—C18b2 | 110.3 (3) |
C16b1—C17b1—H171b1 | 109.4 (7) | C16b2—C17b2—H171b2 | 109.4 (8) |
C16b1—C17b1—H172b1 | 109.6 (8) | C16b2—C17b2—H172b2 | 109.5 (8) |
C18b1—C17b1—H171b1 | 109.0 (6) | C18b2—C17b2—H171b2 | 109.1 (6) |
C18b1—C17b1—H172b1 | 109.2 (6) | C18b2—C17b2—H172b2 | 109.2 (6) |
H171b1—C17b1—H172b1 | 109.3 (7) | H171b2—C17b2—H172b2 | 109.3 (7) |
C17b1—C18b1—H181b1 | 109.6 (6) | C17b2—C18b2—H181b2 | 109.6 (6) |
C17b1—C18b1—H182b1 | 109.5 (7) | C17b2—C18b2—H182b2 | 109.5 (6) |
C17b1—C18b1—H183b1 | 109.4 (5) | C17b2—C18b2—H183b2 | 109.4 (4) |
H181b1—C18b1—H182b1 | 109.6 (7) | H181b2—C18b2—H182b2 | 109.6 (7) |
H181b1—C18b1—H183b1 | 109.4 (11) | H181b2—C18b2—H183b2 | 109.4 (11) |
H182b1—C18b1—H183b1 | 109.4 (10) | H182b2—C18b2—H183b2 | 109.4 (11) |
C21—C31—O1c1 | 110.8 (3) | C22—C32—O1c2 | 110.1 (3) |
C21—C31—H311 | 109.2 (5) | C22—C32—H312 | 109.4 (5) |
C21—C31—H321 | 109.2 (6) | C22—C32—H322 | 109.4 (4) |
O1c1—C31—H311 | 109.3 (6) | O1c2—C32—H312 | 109.4 (6) |
O1c1—C31—H321 | 109.3 (5) | O1c2—C32—H322 | 109.3 (8) |
H311—C31—H321 | 109.1 (8) | H312—C32—H322 | 109.2 (10) |
C31—O1c1—C1c1 | 116.5 (3) | C32—O1c2—C1c2 | 118.2 (3) |
O1c1—C1c1—C2c1 | 111.5 (3) | O1c2—C1c2—C2c2 | 110.4 (3) |
O1c1—C1c1—O2c1 | 124.0 (4) | O1c2—C1c2—O2c2 | 124.3 (4) |
C2c1—C1c1—O2c1 | 124.3 (4) | C2c2—C1c2—O2c2 | 124.8 (4) |
C1c1—C2c1—C3c1 | 110.1 (3) | C1c2—C2c2—C3c2 | 112.0 (3) |
C1c1—C2c1—H21c1 | 109.2 (5) | C1c2—C2c2—H21c2 | 108.9 (7) |
C1c1—C2c1—H22c1 | 109.2 (6) | C1c2—C2c2—H22c2 | 108.7 (6) |
C3c1—C2c1—H21c1 | 109.5 (7) | C3c2—C2c2—H21c2 | 109.3 (6) |
C3c1—C2c1—H22c1 | 109.6 (6) | C3c2—C2c2—H22c2 | 109.0 (7) |
H21c1—C2c1—H22c1 | 109.3 (9) | H21c2—C2c2—H22c2 | 109.0 (9) |
C2c1—C3c1—C4c1 | 111.0 (3) | C2c2—C3c2—C4c2 | 109.6 (3) |
C2c1—C3c1—H31c1 | 109.0 (7) | C2c2—C3c2—H31c2 | 109.4 (6) |
C2c1—C3c1—H32c1 | 109.0 (6) | C2c2—C3c2—H32c2 | 109.4 (7) |
C4c1—C3c1—H31c1 | 109.3 (6) | C4c2—C3c2—H31c2 | 109.6 (8) |
C4c1—C3c1—H32c1 | 109.4 (7) | C4c2—C3c2—H32c2 | 109.5 (6) |
H31c1—C3c1—H32c1 | 109.1 (8) | H31c2—C3c2—H32c2 | 109.3 (9) |
C3c1—C4c1—C5c1 | 110.7 (3) | C3c2—C4c2—C5c2 | 112.2 (3) |
C3c1—C4c1—H41c1 | 109.1 (7) | C3c2—C4c2—H41c2 | 108.9 (6) |
C3c1—C4c1—H42c1 | 109.2 (6) | C3c2—C4c2—H42c2 | 108.8 (8) |
C5c1—C4c1—H41c1 | 109.3 (7) | C5c2—C4c2—H41c2 | 108.9 (7) |
C5c1—C4c1—H42c1 | 109.3 (8) | C5c2—C4c2—H42c2 | 108.9 (6) |
H41c1—C4c1—H42c1 | 109.2 (9) | H41c2—C4c2—H42c2 | 109.0 (8) |
C4c1—C5c1—C6c1 | 110.9 (3) | C4c2—C5c2—C6c2 | 110.1 (3) |
C4c1—C5c1—H51c1 | 109.3 (7) | C4c2—C5c2—H51c2 | 109.3 (7) |
C4c1—C5c1—H52c1 | 109.1 (8) | C4c2—C5c2—H52c2 | 109.3 (6) |
C6c1—C5c1—H51c1 | 109.1 (7) | C6c2—C5c2—H51c2 | 109.5 (7) |
C6c1—C5c1—H52c1 | 109.2 (6) | C6c2—C5c2—H52c2 | 109.3 (8) |
H51c1—C5c1—H52c1 | 109.2 (8) | H51c2—C5c2—H52c2 | 109.4 (9) |
C5c1—C6c1—C7c1 | 111.0 (3) | C5c2—C6c2—C7c2 | 111.5 (3) |
C5c1—C6c1—H61c1 | 109.3 (7) | C5c2—C6c2—H61c2 | 109.0 (7) |
C5c1—C6c1—H62c1 | 109.1 (6) | C5c2—C6c2—H62c2 | 109.2 (8) |
C7c1—C6c1—H61c1 | 109.3 (6) | C7c2—C6c2—H61c2 | 108.9 (7) |
C7c1—C6c1—H62c1 | 109.0 (7) | C7c2—C6c2—H62c2 | 109.1 (6) |
H61c1—C6c1—H62c1 | 109.2 (8) | H61c2—C6c2—H62c2 | 109.1 (9) |
C6c1—C7c1—C8c1 | 110.7 (3) | C6c2—C7c2—C8c2 | 110.7 (3) |
C6c1—C7c1—H71c1 | 109.1 (6) | C6c2—C7c2—H71c2 | 109.4 (7) |
C6c1—C7c1—H72c1 | 109.3 (7) | C6c2—C7c2—H72c2 | 109.2 (6) |
C8c1—C7c1—H71c1 | 109.1 (7) | C8c2—C7c2—H71c2 | 109.2 (6) |
C8c1—C7c1—H72c1 | 109.3 (6) | C8c2—C7c2—H72c2 | 109.1 (8) |
H71c1—C7c1—H72c1 | 109.2 (8) | H71c2—C7c2—H72c2 | 109.3 (9) |
C7c1—C8c1—C9c1 | 110.9 (3) | C7c2—C8c2—C9c2 | 111.1 (3) |
C7c1—C8c1—H81c1 | 109.3 (7) | C7c2—C8c2—H81c2 | 109.1 (6) |
C7c1—C8c1—H82c1 | 109.2 (6) | C7c2—C8c2—H82c2 | 109.2 (8) |
C9c1—C8c1—H81c1 | 109.1 (6) | C9c2—C8c2—H81c2 | 109.2 (7) |
C9c1—C8c1—H82c1 | 109.1 (7) | C9c2—C8c2—H82c2 | 109.1 (6) |
H81c1—C8c1—H82c1 | 109.2 (8) | H81c2—C8c2—H82c2 | 109.1 (9) |
C8c1—C9c1—C10c1 | 110.6 (3) | C8c2—C9c2—C10c2 | 110.7 (3) |
C8c1—C9c1—H91c1 | 109.3 (6) | C8c2—C9c2—H91c2 | 109.1 (7) |
C8c1—C9c1—H92c1 | 109.2 (7) | C8c2—C9c2—H92c2 | 109.3 (6) |
C10c1—C9c1—H91c1 | 109.3 (7) | C10c2—C9c2—H91c2 | 109.2 (7) |
C10c1—C9c1—H92c1 | 109.2 (6) | C10c2—C9c2—H92c2 | 109.3 (8) |
H91c1—C9c1—H92c1 | 109.3 (8) | H91c2—C9c2—H92c2 | 109.2 (9) |
C9c1—C10c1—C11c1 | 111.0 (3) | C9c2—C10c2—C11c2 | 111.2 (3) |
C9c1—C10c1—H101c1 | 109.0 (7) | C9c2—C10c2—H101c2 | 109.2 (7) |
C9c1—C10c1—H102c1 | 109.2 (6) | C9c2—C10c2—H102c2 | 108.9 (8) |
C11c1—C10c1—H101c1 | 109.2 (6) | C11c2—C10c2—H101c2 | 109.2 (7) |
C11c1—C10c1—H102c1 | 109.3 (7) | C11c2—C10c2—H102c2 | 109.1 (6) |
H101c1—C10c1—H102c1 | 109.2 (8) | H101c2—C10c2—H102c2 | 109.1 (9) |
C10c1—C11c1—C12c1 | 110.9 (3) | C10c2—C11c2—C12c2 | 111.0 (3) |
C10c1—C11c1—H111c1 | 109.2 (6) | C10c2—C11c2—H111c2 | 109.1 (7) |
C10c1—C11c1—H112c1 | 109.0 (7) | C10c2—C11c2—H112c2 | 109.2 (6) |
C12c1—C11c1—H111c1 | 109.4 (7) | C12c2—C11c2—H111c2 | 109.2 (7) |
C12c1—C11c1—H112c1 | 109.2 (6) | C12c2—C11c2—H112c2 | 109.3 (8) |
H111c1—C11c1—H112c1 | 109.2 (8) | H111c2—C11c2—H112c2 | 109.2 (9) |
C11c1—C12c1—C13c1 | 111.0 (3) | C11c2—C12c2—C13c2 | 111.0 (3) |
C11c1—C12c1—H121c1 | 109.1 (7) | C11c2—C12c2—H121c2 | 109.3 (7) |
C11c1—C12c1—H122c1 | 109.2 (6) | C11c2—C12c2—H122c2 | 109.1 (8) |
C13c1—C12c1—H121c1 | 109.2 (6) | C13c2—C12c2—H121c2 | 109.1 (7) |
C13c1—C12c1—H122c1 | 109.1 (7) | C13c2—C12c2—H122c2 | 109.1 (6) |
H121c1—C12c1—H122c1 | 109.2 (8) | H121c2—C12c2—H122c2 | 109.2 (9) |
C12c1—C13c1—C14c1 | 111.3 (3) | C12c2—C13c2—C14c2 | 111.5 (3) |
C12c1—C13c1—H131c1 | 109.1 (6) | C12c2—C13c2—H131c2 | 109.1 (7) |
C12c1—C13c1—H132c1 | 109.1 (7) | C12c2—C13c2—H132c2 | 109.1 (6) |
C14c1—C13c1—H131c1 | 109.0 (7) | C14c2—C13c2—H131c2 | 109.0 (7) |
C14c1—C13c1—H132c1 | 109.1 (6) | C14c2—C13c2—H132c2 | 109.0 (8) |
H131c1—C13c1—H132c1 | 109.1 (8) | H131c2—C13c2—H132c2 | 109.1 (9) |
C13c1—C14c1—C15c1 | 110.6 (3) | C13c2—C14c2—C15c2 | 110.5 (3) |
C13c1—C14c1—H141c1 | 109.4 (7) | C13c2—C14c2—H141c2 | 109.5 (7) |
C13c1—C14c1—H142c1 | 109.4 (6) | C13c2—C14c2—H142c2 | 109.5 (8) |
C15c1—C14c1—H141c1 | 109.1 (6) | C15c2—C14c2—H141c2 | 109.1 (7) |
C15c1—C14c1—H142c1 | 109.0 (7) | C15c2—C14c2—H142c2 | 109.1 (6) |
H141c1—C14c1—H142c1 | 109.3 (8) | H141c2—C14c2—H142c2 | 109.2 (9) |
C14c1—C15c1—C16c1 | 110.8 (3) | C14c2—C15c2—C16c2 | 110.9 (3) |
C14c1—C15c1—H151c1 | 109.5 (6) | C14c2—C15c2—H151c2 | 109.4 (7) |
C14c1—C15c1—H152c1 | 109.5 (7) | C14c2—C15c2—H152c2 | 109.4 (6) |
C16c1—C15c1—H151c1 | 108.9 (7) | C16c2—C15c2—H151c2 | 108.9 (7) |
C16c1—C15c1—H152c1 | 108.9 (6) | C16c2—C15c2—H152c2 | 108.8 (8) |
H151c1—C15c1—H152c1 | 109.2 (8) | H151c2—C15c2—H152c2 | 109.3 (9) |
C15c1—C16c1—H161c1 | 109.6 (6) | C15c2—C16c2—H161c2 | 109.7 (8) |
C15c1—C16c1—H162c1 | 109.6 (7) | C15c2—C16c2—H162c2 | 109.7 (7) |
C15c1—C16c1—H163c1 | 109.4 (6) | C15c2—C16c2—H163c2 | 109.4 (7) |
H161c1—C16c1—H162c1 | 109.6 (8) | H161c2—C16c2—H162c2 | 109.5 (9) |
H161c1—C16c1—H163c1 | 109.3 (9) | H161c2—C16c2—H163c2 | 109.3 (8) |
H162c1—C16c1—H163c1 | 109.3 (7) | H162c2—C16c2—H163c2 | 109.3 (8) |
(PSP-BPR2-1_2-SC1638-_publ) 1,3-dipalmitoyl-2-stearoylglycerol
top
Crystal data top
C53H102O6 | Z = 8 |
Mr = 835.39 | Dx = 1.037 Mg m−3 |
Monoclinic, I2 | Melting point: 341 K |
a = 22.2531 (3) Å | Synchrotron radiation, λ = 0.79948 Å |
b = 5.63390 (14) Å | T = 250 K |
c = 85.263 (4) Å | Particle morphology: solid fat |
β = 90.797 (3)° | white |
V = 10688.6 (6) Å3 | cylinder, 4 × 1.5 mm |
Data collection top
BM01b ESRF Grenoble diffractometer | Data collection mode: transmission |
Radiation source: synchrotron, BM01b ESRF Grenoble | Scan method: continuous |
Specimen mounting: capillary | 2θmin = 0.139°, 2θmax = 35.484°, 2θstep = 0.005° |
Refinement top
Least-squares matrix: full | Profile function: CW Profile function number 4 with 21 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289.
#1(GU) = 371.072 #2(GV) = -0.001 #3(GW) = 0.238
#4(GP) = 0.000 #5(LX) = 0.387 #6(ptec) = 0.00
#7(trns) = 0.00 #8(shft) = 0.0006 #9(sfec) = 0.00
#10(S/L) = 0.0035 #11(H/L) = 0.0035 #12(eta) = 0.7975
#13(S400 ) = 2.2E-03 #14(S040 ) = 5.1E+00 #15(S004 ) = 6.7E-05
#16(S220 ) = -9.9E-02 #17(S202 ) = 2.6E-03 #18(S022 ) = -1.4E-02
#19(S301 ) = 1.0E-03 #20(S103 ) = 4.7E-05 #21(S121 ) = -1.4E-02
Peak tails are ignored where the intensity is below 0.0020 times the peak
Aniso. broadening axis 0.0 0.0 1.0 |
Rp = 0.059 | 1005 parameters |
Rwp = 0.070 | 1059 restraints |
Rexp = 0.022 | H-atom parameters constrained |
R(F2) = 0.09480 | (Δ/σ)max = 3.59 |
χ2 = 11.223 | Background function: GSAS Background function number 1 with 23 terms.
Shifted Chebyshev function of 1st kind
1: 496.324 2: -258.403 3: 174.448 4: -168.126
5: 220.955 6: -197.090 7: 134.615 8: -62.1091
9: 63.0538 10: -68.0655 11: 75.4148 12: -60.1968
13: 48.8118 14: -33.4142 15: 34.9126 16: -40.5126
17: 39.5294 18: -30.8583 19: 27.7206 20: -11.7887
21: 11.3234 22: -19.3022 23: 15.0135 |
7070 data points | |
Crystal data top
C53H102O6 | β = 90.797 (3)° |
Mr = 835.39 | V = 10688.6 (6) Å3 |
Monoclinic, I2 | Z = 8 |
a = 22.2531 (3) Å | Synchrotron radiation, λ = 0.79948 Å |
b = 5.63390 (14) Å | T = 250 K |
c = 85.263 (4) Å | cylinder, 4 × 1.5 mm |
Data collection top
BM01b ESRF Grenoble diffractometer | Scan method: continuous |
Specimen mounting: capillary | 2θmin = 0.139°, 2θmax = 35.484°, 2θstep = 0.005° |
Data collection mode: transmission | |
Refinement top
Rp = 0.059 | 7070 data points |
Rwp = 0.070 | 1005 parameters |
Rexp = 0.022 | 1059 restraints |
R(F2) = 0.09480 | H-atom parameters constrained |
χ2 = 11.223 | (Δ/σ)max = 3.59 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
O1a1 | 0.4335 (2) | 1.115 (9) | 0.72621 (4) | 0.0253* | |
C1a1 | 0.4142 (2) | 1.1284 (5) | 0.71140 (4) | 0.0253* | |
C2a1 | 0.4305 (2) | 0.9095 (6) | 0.70235 (4) | 0.0253* | |
O2a1 | 0.3846 (4) | 1.2892 (8) | 0.70623 (8) | 0.0253* | |
C3a1 | 0.4119 (2) | 0.9378 (6) | 0.68520 (4) | 0.0253* | |
C4a1 | 0.4264 (2) | 0.7143 (6) | 0.67599 (4) | 0.0253* | |
C5a1 | 0.4070 (2) | 0.7404 (6) | 0.65888 (4) | 0.0253* | |
C6a1 | 0.4218 (2) | 0.5145 (6) | 0.64993 (4) | 0.0253* | |
C7a1 | 0.4039 (2) | 0.5381 (6) | 0.63274 (4) | 0.0253* | |
C8a1 | 0.4190 (2) | 0.3097 (5) | 0.62417 (4) | 0.0253* | |
C9a1 | 0.4012 (2) | 0.3314 (6) | 0.60698 (4) | 0.0253* | |
C10a1 | 0.4157 (2) | 0.1029 (6) | 0.59834 (4) | 0.0253* | |
C11a1 | 0.3971 (2) | 0.1265 (6) | 0.58122 (4) | 0.0253* | |
C12a1 | 0.4122 (2) | −0.0993 (6) | 0.57238 (4) | 0.0253* | |
C13a1 | 0.3944 (2) | −0.0708 (6) | 0.55521 (4) | 0.0253* | |
C14a1 | 0.4075 (2) | −0.2981 (6) | 0.54630 (4) | 0.0253* | |
C15a1 | 0.3898 (2) | −0.2697 (6) | 0.52912 (4) | 0.0253* | |
C16a1 | 0.4029 (2) | −0.4980 (6) | 0.52027 (6) | 0.0253* | |
C11 | 0.3969 (2) | 1.2346 (5) | 0.73808 (4) | 0.0253* | |
C21 | 0.37220 (14) | 1.0529 (6) | 0.74916 (4) | 0.0253* | |
O1b1 | 0.32495 (19) | 1.1602 (6) | 0.75881 (7) | 0.0253* | |
C1b1 | 0.28040 (16) | 1.0188 (5) | 0.76334 (6) | 0.0253* | |
C2b1 | 0.23408 (17) | 1.1555 (6) | 0.77222 (4) | 0.0253* | |
O2b1 | 0.2779 (4) | 0.8088 (6) | 0.76088 (16) | 0.0253* | |
C3b1 | 0.2530 (2) | 1.1766 (6) | 0.78936 (4) | 0.0253* | |
C4b1 | 0.2380 (2) | 0.9502 (6) | 0.79819 (4) | 0.0253* | |
C5b1 | 0.2550 (2) | 0.9786 (6) | 0.81542 (4) | 0.0253* | |
C6b1 | 0.2412 (2) | 0.7523 (6) | 0.82438 (4) | 0.0253* | |
C7b1 | 0.2585 (2) | 0.7781 (6) | 0.84162 (4) | 0.0253* | |
C8b1 | 0.2457 (2) | 0.5473 (6) | 0.85022 (4) | 0.0253* | |
C9b1 | 0.2623 (2) | 0.5685 (6) | 0.86752 (4) | 0.0253* | |
C10b1 | 0.2473 (2) | 0.3381 (6) | 0.87586 (4) | 0.0253* | |
C11b1 | 0.2630 (2) | 0.3596 (6) | 0.89320 (4) | 0.0253* | |
C12b1 | 0.2492 (2) | 0.1289 (6) | 0.90169 (4) | 0.0253* | |
C13b1 | 0.2662 (2) | 0.1527 (6) | 0.91896 (4) | 0.0253* | |
C14b1 | 0.2514 (2) | −0.0723 (6) | 0.92798 (4) | 0.0253* | |
C15b1 | 0.2676 (2) | −0.0368 (6) | 0.94521 (4) | 0.0253* | |
C16b1 | 0.2544 (2) | −0.2586 (6) | 0.95475 (4) | 0.0253* | |
C17b1 | 0.2718 (2) | −0.2177 (6) | 0.97187 (4) | 0.0253* | |
C18b1 | 0.2598 (2) | −0.4389 (6) | 0.98158 (5) | 0.0253* | |
C31 | 0.42340 (17) | 0.9383 (6) | 0.75795 (5) | 0.0253* | |
O1c1 | 0.4016 (2) | 0.7441 (7) | 0.76792 (4) | 0.0253* | |
C1c1 | 0.42777 (18) | 0.7257 (7) | 0.78198 (4) | 0.0253* | |
C2c1 | 0.39808 (19) | 0.5400 (6) | 0.79184 (4) | 0.0253* | |
O2c1 | 0.4697 (3) | 0.8441 (10) | 0.78623 (9) | 0.0253* | |
C3c1 | 0.42876 (19) | 0.5261 (6) | 0.80787 (4) | 0.0253* | |
C4c1 | 0.39958 (19) | 0.3348 (6) | 0.81779 (4) | 0.0253* | |
C5c1 | 0.43046 (19) | 0.3194 (6) | 0.83380 (4) | 0.0253* | |
C6c1 | 0.40278 (19) | 0.1210 (6) | 0.84342 (4) | 0.0253* | |
C7c1 | 0.43388 (19) | 0.1020 (6) | 0.85936 (4) | 0.0253* | |
C8c1 | 0.40401 (19) | −0.0899 (6) | 0.86905 (4) | 0.0253* | |
C9c1 | 0.43488 (19) | −0.1071 (6) | 0.88500 (4) | 0.0253* | |
C10c1 | 0.40565 (19) | −0.3009 (6) | 0.89467 (4) | 0.0253* | |
C11c1 | 0.43775 (19) | −0.3241 (6) | 0.91045 (4) | 0.0253* | |
C12c1 | 0.40868 (19) | −0.5172 (6) | 0.92026 (4) | 0.0253* | |
C13c1 | 0.43992 (19) | −0.5332 (6) | 0.93621 (4) | 0.0253* | |
C14c1 | 0.40849 (19) | −0.7121 (6) | 0.94667 (4) | 0.0253* | |
C15c1 | 0.4390 (2) | −0.7216 (6) | 0.96277 (4) | 0.0253* | |
C16c1 | 0.4130 (2) | −0.9209 (6) | 0.97264 (5) | 0.0253* | |
H161a1 | 0.4467 (3) | −0.5365 (13) | 0.52120 (17) | 0.0507* | |
H162a1 | 0.3790 (5) | −0.6306 (11) | 0.52484 (14) | 0.0507* | |
H163a1 | 0.3915 (5) | −0.4771 (12) | 0.50896 (8) | 0.0507* | |
H151a1 | 0.4134 (5) | −0.1366 (11) | 0.52445 (13) | 0.0507* | |
H152a1 | 0.3459 (3) | −0.2325 (13) | 0.52826 (16) | 0.0507* | |
H141a1 | 0.3841 (5) | −0.4313 (11) | 0.55096 (13) | 0.0507* | |
H142a1 | 0.4515 (3) | −0.3344 (13) | 0.54716 (16) | 0.0507* | |
H131a1 | 0.4181 (5) | 0.0621 (11) | 0.55057 (13) | 0.0507* | |
H132a1 | 0.3506 (3) | −0.0333 (13) | 0.55436 (16) | 0.0507* | |
H121a1 | 0.3897 (5) | −0.2354 (11) | 0.57700 (13) | 0.0507* | |
H122a1 | 0.4563 (3) | −0.1304 (13) | 0.57327 (16) | 0.0507* | |
H111a1 | 0.4189 (5) | 0.2631 (11) | 0.57646 (13) | 0.0507* | |
H112a1 | 0.3528 (3) | 0.1556 (13) | 0.58048 (16) | 0.0507* | |
H101a1 | 0.3932 (5) | −0.0319 (11) | 0.60314 (13) | 0.0507* | |
H102a1 | 0.4598 (3) | 0.0713 (13) | 0.59910 (16) | 0.0507* | |
H91a1 | 0.4240 (5) | 0.4653 (11) | 0.60220 (13) | 0.0507* | |
H92a1 | 0.3571 (3) | 0.3641 (13) | 0.60613 (16) | 0.0507* | |
H81a1 | 0.3965 (4) | 0.1753 (10) | 0.62898 (11) | 0.0507* | |
H82a1 | 0.4632 (3) | 0.2787 (12) | 0.62508 (12) | 0.0507* | |
H71a1 | 0.4267 (5) | 0.6719 (11) | 0.62795 (13) | 0.0507* | |
H72a1 | 0.3598 (3) | 0.5699 (13) | 0.63179 (16) | 0.0507* | |
H61a1 | 0.3993 (5) | 0.3785 (11) | 0.65456 (13) | 0.0507* | |
H62a1 | 0.4659 (3) | 0.4823 (13) | 0.65075 (16) | 0.0507* | |
H51a1 | 0.4287 (5) | 0.8772 (11) | 0.65411 (13) | 0.0507* | |
H52a1 | 0.3627 (3) | 0.7701 (13) | 0.65823 (16) | 0.0507* | |
H41a1 | 0.4048 (5) | 0.5766 (11) | 0.68069 (13) | 0.0507* | |
H42a1 | 0.4707 (3) | 0.6846 (13) | 0.67657 (16) | 0.0507* | |
H31a1 | 0.3677 (3) | 0.9693 (13) | 0.68450 (16) | 0.0507* | |
H32a1 | 0.4341 (5) | 1.0744 (11) | 0.68058 (13) | 0.0507* | |
H21a1 | 0.4749 (3) | 0.8837 (13) | 0.70311 (16) | 0.0507* | |
H22a1 | 0.4094 (5) | 0.7694 (11) | 0.70691 (13) | 0.0507* | |
H111 | 0.4225 (5) | 1.3502 (11) | 0.74405 (13) | 0.0507* | |
H121 | 0.3632 (4) | 1.3220 (12) | 0.73278 (13) | 0.0507* | |
H181b1 | 0.2160 (3) | −0.4793 (13) | 0.98098 (17) | 0.0507* | |
H182b1 | 0.2838 (5) | −0.5749 (11) | 0.97746 (15) | 0.0507* | |
H183b1 | 0.2715 (5) | −0.4087 (12) | 0.99276 (8) | 0.0507* | |
H171b1 | 0.2476 (5) | −0.0830 (11) | 0.97608 (14) | 0.0507* | |
H172b1 | 0.3155 (3) | −0.1770 (13) | 0.97266 (16) | 0.0507* | |
H161b1 | 0.2779 (5) | −0.3952 (11) | 0.95053 (14) | 0.0507* | |
H162b1 | 0.2104 (3) | −0.2950 (13) | 0.95396 (16) | 0.0507* | |
H151b1 | 0.2437 (5) | 0.0986 (11) | 0.94943 (14) | 0.0507* | |
H152b1 | 0.3114 (3) | 0.0014 (13) | 0.94618 (15) | 0.0507* | |
H141b1 | 0.2075 (3) | −0.1073 (13) | 0.92691 (16) | 0.0507* | |
H142b1 | 0.2750 (5) | −0.2076 (11) | 0.92367 (14) | 0.0507* | |
H131b1 | 0.3103 (3) | 0.1841 (13) | 0.91991 (16) | 0.0507* | |
H132b1 | 0.2436 (5) | 0.2891 (11) | 0.92354 (13) | 0.0507* | |
H121b1 | 0.2053 (3) | 0.0940 (13) | 0.90066 (16) | 0.0507* | |
H122b1 | 0.2729 (5) | −0.0032 (11) | 0.89695 (13) | 0.0507* | |
H111b1 | 0.3067 (3) | 0.3970 (13) | 0.89441 (16) | 0.0507* | |
H112b1 | 0.2387 (5) | 0.4909 (11) | 0.89784 (13) | 0.0507* | |
H101b1 | 0.2034 (3) | 0.3041 (13) | 0.87457 (16) | 0.0507* | |
H102b1 | 0.2710 (5) | 0.2060 (11) | 0.87117 (13) | 0.0507* | |
H91b1 | 0.2391 (5) | 0.7015 (11) | 0.87229 (13) | 0.0507* | |
H92b1 | 0.3063 (3) | 0.6010 (13) | 0.86866 (16) | 0.0507* | |
H81b1 | 0.2698 (5) | 0.4163 (11) | 0.84552 (13) | 0.0507* | |
H82b1 | 0.2020 (3) | 0.5087 (13) | 0.84919 (16) | 0.0507* | |
H71b1 | 0.2347 (5) | 0.9097 (11) | 0.84637 (13) | 0.0507* | |
H72b1 | 0.3023 (3) | 0.8156 (13) | 0.84256 (16) | 0.0507* | |
H61b1 | 0.2642 (5) | 0.6177 (11) | 0.81973 (13) | 0.0507* | |
H62b1 | 0.1971 (3) | 0.7187 (13) | 0.82347 (16) | 0.0507* | |
H51b1 | 0.2316 (5) | 1.1127 (11) | 0.81998 (13) | 0.0507* | |
H52b1 | 0.2989 (3) | 1.0141 (13) | 0.81638 (16) | 0.0507* | |
H41b1 | 0.1939 (3) | 0.9176 (13) | 0.79719 (16) | 0.0507* | |
H42b1 | 0.2609 (5) | 0.8145 (11) | 0.79365 (13) | 0.0507* | |
H31b1 | 0.2973 (3) | 1.2045 (13) | 0.79003 (16) | 0.0507* | |
H32b1 | 0.2316 (5) | 1.3137 (11) | 0.79421 (13) | 0.0507* | |
H21b1 | 0.1945 (3) | 1.0714 (12) | 0.77144 (16) | 0.0507* | |
H22b1 | 0.2300 (6) | 1.3180 (10) | 0.76759 (13) | 0.0507* | |
H211 | 0.3527 (5) | 0.9261 (11) | 0.74262 (12) | 0.0507* | |
H161c1 | 0.3700 (3) | −0.8856 (13) | 0.97493 (17) | 0.0507* | |
H162c1 | 0.4158 (7) | −1.0747 (10) | 0.96684 (13) | 0.0507* | |
H163c1 | 0.4362 (5) | −0.9334 (13) | 0.98275 (10) | 0.0507* | |
H151c1 | 0.4330 (6) | −0.5672 (10) | 0.96830 (12) | 0.0507* | |
H152c1 | 0.4831 (3) | −0.7502 (13) | 0.96151 (16) | 0.0507* | |
H141c1 | 0.4101 (6) | −0.8724 (10) | 0.94165 (13) | 0.0507* | |
H142c1 | 0.3656 (3) | −0.6638 (13) | 0.94793 (16) | 0.0507* | |
H131c1 | 0.4394 (6) | −0.3738 (10) | 0.94135 (13) | 0.0507* | |
H132c1 | 0.4825 (3) | −0.5838 (13) | 0.93472 (15) | 0.0507* | |
H121c1 | 0.4122 (6) | −0.6729 (10) | 0.91471 (12) | 0.0507* | |
H122c1 | 0.3653 (3) | −0.4786 (13) | 0.92170 (16) | 0.0507* | |
H111c1 | 0.4355 (6) | −0.1691 (10) | 0.91611 (12) | 0.0507* | |
H112c1 | 0.4808 (3) | −0.3660 (13) | 0.90871 (16) | 0.0507* | |
H101c1 | 0.4078 (6) | −0.4551 (10) | 0.88891 (11) | 0.0507* | |
H102c1 | 0.3626 (3) | −0.2584 (13) | 0.8965 (3) | 0.0507* | |
H91c1 | 0.4311 (6) | 0.0483 (10) | 0.89055 (12) | 0.0507* | |
H92c1 | 0.4783 (3) | −0.1453 (13) | 0.88359 (16) | 0.0507* | |
H81c1 | 0.4071 (6) | −0.2456 (10) | 0.86351 (12) | 0.0507* | |
H82c1 | 0.3608 (3) | −0.0489 (13) | 0.87051 (16) | 0.0507* | |
H71c1 | 0.4311 (6) | 0.2571 (10) | 0.86499 (12) | 0.0507* | |
H72c1 | 0.4771 (3) | 0.0597 (13) | 0.85789 (16) | 0.0507* | |
H61c1 | 0.4073 (6) | −0.0331 (10) | 0.83776 (12) | 0.0507* | |
H62c1 | 0.3592 (3) | 0.1555 (13) | 0.84495 (16) | 0.0507* | |
H51c1 | 0.4254 (6) | 0.4737 (10) | 0.83943 (12) | 0.0507* | |
H52c1 | 0.4742 (3) | 0.2865 (13) | 0.83241 (16) | 0.0507* | |
H41c1 | 0.4028 (6) | 0.1785 (10) | 0.81232 (12) | 0.0507* | |
H42c1 | 0.3562 (3) | 0.3747 (13) | 0.81924 (16) | 0.0507* | |
H31c1 | 0.4721 (3) | 0.4863 (13) | 0.80649 (16) | 0.0507* | |
H32c1 | 0.4253 (6) | 0.6826 (10) | 0.81330 (12) | 0.0507* | |
H21c1 | 0.3547 (3) | 0.5812 (13) | 0.79313 (16) | 0.0507* | |
H22c1 | 0.4013 (6) | 0.3830 (10) | 0.78646 (12) | 0.0507* | |
H311 | 0.4438 (5) | 1.0602 (11) | 0.76469 (12) | 0.0507* | |
H321 | 0.4528 (4) | 0.8739 (12) | 0.75028 (11) | 0.0507* | |
O1a2 | 0.4386 (2) | 0.6260 (8) | 0.27295 (4) | 0.0253* | |
C1a2 | 0.4187 (2) | 0.6360 (5) | 0.28756 (4) | 0.0253* | |
C2a2 | 0.4361 (2) | 0.4182 (6) | 0.29668 (4) | 0.0253* | |
O2a2 | 0.3908 (4) | 0.7995 (8) | 0.29276 (8) | 0.0253* | |
C3a2 | 0.4105 (2) | 0.4313 (6) | 0.31312 (4) | 0.0253* | |
C4a2 | 0.4353 (2) | 0.2307 (6) | 0.32326 (4) | 0.0253* | |
C5a2 | 0.4107 (2) | 0.2451 (6) | 0.33981 (4) | 0.0253* | |
C6a2 | 0.4341 (2) | 0.0377 (6) | 0.34959 (4) | 0.0253* | |
C7a2 | 0.4124 (2) | 0.0549 (6) | 0.36638 (4) | 0.0253* | |
C8a2 | 0.4345 (2) | −0.1579 (6) | 0.37575 (4) | 0.0253* | |
C9a2 | 0.4136 (2) | −0.1402 (6) | 0.39258 (4) | 0.0253* | |
C10a2 | 0.4364 (2) | −0.3516 (6) | 0.40204 (4) | 0.0253* | |
C11a2 | 0.4139 (2) | −0.3360 (6) | 0.41877 (4) | 0.0253* | |
C12a2 | 0.4368 (2) | −0.5455 (6) | 0.42836 (4) | 0.0253* | |
C13a2 | 0.4147 (2) | −0.5266 (6) | 0.44511 (4) | 0.0253* | |
C14a2 | 0.4375 (2) | −0.7355 (6) | 0.45478 (4) | 0.0253* | |
C15a2 | 0.4161 (2) | −0.7150 (6) | 0.47158 (4) | 0.0253* | |
C16a2 | 0.4381 (2) | −0.9268 (6) | 0.48111 (5) | 0.0253* | |
C12 | 0.40401 (19) | 0.7599 (6) | 0.26109 (4) | 0.0253* | |
C22 | 0.37153 (15) | 0.5900 (5) | 0.25038 (4) | 0.0253* | |
O1b2 | 0.3274 (2) | 0.7201 (6) | 0.24064 (7) | 0.0253* | |
C1b2 | 0.28335 (17) | 0.5935 (5) | 0.23401 (6) | 0.0253* | |
C2b2 | 0.23649 (17) | 0.7521 (6) | 0.22682 (4) | 0.0253* | |
O2b2 | 0.2815 (5) | 0.3805 (6) | 0.23359 (18) | 0.0253* | |
C3b2 | 0.2449 (2) | 0.7637 (5) | 0.20918 (4) | 0.0253* | |
C4b2 | 0.2360 (2) | 0.5200 (5) | 0.20184 (4) | 0.0253* | |
C5b2 | 0.2454 (2) | 0.5369 (5) | 0.18424 (4) | 0.0253* | |
C6b2 | 0.2366 (2) | 0.2967 (5) | 0.17640 (4) | 0.0253* | |
C7b2 | 0.2465 (2) | 0.3192 (5) | 0.15884 (4) | 0.0253* | |
C8b2 | 0.2378 (2) | 0.0803 (5) | 0.15079 (4) | 0.0253* | |
C9b2 | 0.2471 (2) | 0.1052 (5) | 0.13323 (4) | 0.0253* | |
C10b2 | 0.2382 (2) | −0.1332 (5) | 0.12521 (4) | 0.0253* | |
C11b2 | 0.2470 (2) | −0.1075 (5) | 0.10764 (4) | 0.0253* | |
C12b2 | 0.2382 (2) | −0.3465 (5) | 0.09965 (4) | 0.0253* | |
C13b2 | 0.2475 (2) | −0.3222 (5) | 0.08209 (4) | 0.0253* | |
C14b2 | 0.2382 (2) | −0.5593 (5) | 0.07391 (4) | 0.0253* | |
C15b2 | 0.2474 (2) | −0.5296 (5) | 0.05638 (4) | 0.0253* | |
C16b2 | 0.2386 (2) | −0.7657 (6) | 0.04801 (4) | 0.0253* | |
C17b2 | 0.2479 (2) | −0.7369 (6) | 0.03047 (4) | 0.0253* | |
C18b2 | 0.2395 (2) | −0.9741 (6) | 0.02217 (6) | 0.0253* | |
C32 | 0.41709 (16) | 0.4413 (6) | 0.24205 (5) | 0.0253* | |
O1c2 | 0.38756 (18) | 0.2693 (8) | 0.23151 (5) | 0.0253* | |
C1c2 | 0.42159 (13) | 0.1778 (9) | 0.22033 (4) | 0.0253* | |
C2c2 | 0.38455 (16) | 0.1008 (7) | 0.20638 (4) | 0.0253* | |
O2c2 | 0.47540 (17) | 0.1691 (13) | 0.22107 (10) | 0.0253* | |
C3c2 | 0.42349 (17) | −0.0329 (7) | 0.19482 (4) | 0.0253* | |
C4c2 | 0.38731 (17) | −0.0974 (7) | 0.18017 (4) | 0.0253* | |
C5c2 | 0.42642 (17) | −0.2339 (7) | 0.16879 (4) | 0.0253* | |
C6c2 | 0.38980 (17) | −0.3087 (7) | 0.15442 (4) | 0.0253* | |
C7c2 | 0.42874 (17) | −0.4477 (7) | 0.14314 (4) | 0.0253* | |
C8c2 | 0.39252 (17) | −0.5121 (6) | 0.12851 (4) | 0.0253* | |
C9c2 | 0.43107 (17) | −0.6505 (6) | 0.11714 (4) | 0.0253* | |
C10c2 | 0.39417 (17) | −0.7135 (6) | 0.10260 (4) | 0.0253* | |
C11c2 | 0.43197 (17) | −0.8550 (6) | 0.09119 (4) | 0.0253* | |
C12c2 | 0.39497 (17) | −0.9180 (7) | 0.07664 (4) | 0.0253* | |
C13c2 | 0.43269 (17) | −1.0581 (7) | 0.06513 (4) | 0.0253* | |
C14c2 | 0.39623 (17) | −1.1139 (7) | 0.05035 (4) | 0.0253* | |
C15c2 | 0.43423 (17) | −1.2519 (7) | 0.03878 (4) | 0.0253* | |
C16c2 | 0.3970 (2) | −1.3187 (7) | 0.02434 (5) | 0.0253* | |
H161a2 | 0.4226 (6) | −1.0770 (10) | 0.47627 (14) | 0.0507* | |
H162a2 | 0.4830 (3) | −0.9292 (13) | 0.48124 (18) | 0.0507* | |
H163a2 | 0.4233 (5) | −0.9134 (12) | 0.49210 (9) | 0.0507* | |
H151a2 | 0.3712 (3) | −0.7102 (13) | 0.47162 (16) | 0.0507* | |
H152a2 | 0.4323 (6) | −0.5656 (10) | 0.47637 (13) | 0.0507* | |
H141a2 | 0.4824 (3) | −0.7364 (13) | 0.45476 (16) | 0.0507* | |
H142a2 | 0.4221 (6) | −0.8865 (10) | 0.45008 (13) | 0.0507* | |
H131a2 | 0.3698 (3) | −0.5272 (13) | 0.44503 (16) | 0.0507* | |
H132a2 | 0.4296 (6) | −0.3754 (10) | 0.44992 (13) | 0.0507* | |
H121a2 | 0.4817 (3) | −0.5453 (13) | 0.42840 (16) | 0.0507* | |
H122a2 | 0.4217 (6) | −0.6962 (10) | 0.42353 (13) | 0.0507* | |
H111a2 | 0.3690 (3) | −0.3374 (13) | 0.41862 (16) | 0.0507* | |
H112a2 | 0.4285 (6) | −0.1852 (10) | 0.42368 (13) | 0.0507* | |
H101a2 | 0.4813 (3) | −0.3512 (13) | 0.40215 (16) | 0.0507* | |
H102a2 | 0.4215 (6) | −0.5022 (10) | 0.39715 (13) | 0.0507* | |
H91a2 | 0.3687 (3) | −0.1383 (13) | 0.39263 (16) | 0.0507* | |
H92a2 | 0.4292 (6) | 0.0101 (10) | 0.39737 (13) | 0.0507* | |
H81a2 | 0.4794 (3) | −0.1628 (13) | 0.37565 (16) | 0.0507* | |
H82a2 | 0.4181 (5) | −0.3061 (10) | 0.37090 (13) | 0.0507* | |
H71a2 | 0.3675 (3) | 0.0575 (13) | 0.36640 (16) | 0.0507* | |
H72a2 | 0.4282 (6) | 0.2035 (10) | 0.37131 (13) | 0.0507* | |
H61a2 | 0.4791 (3) | 0.0396 (13) | 0.34965 (16) | 0.0507* | |
H62a2 | 0.4196 (6) | −0.1147 (10) | 0.34491 (13) | 0.0507* | |
H51a2 | 0.3658 (3) | 0.2394 (13) | 0.33933 (16) | 0.0507* | |
H52a2 | 0.4237 (6) | 0.3979 (10) | 0.34479 (13) | 0.0507* | |
H41a2 | 0.4802 (3) | 0.2416 (13) | 0.32374 (16) | 0.0507* | |
H42a2 | 0.4234 (6) | 0.0755 (10) | 0.31848 (13) | 0.0507* | |
H31a2 | 0.4216 (6) | 0.5868 (10) | 0.31798 (13) | 0.0507* | |
H32a2 | 0.3658 (3) | 0.4180 (13) | 0.31242 (16) | 0.0507* | |
H21a2 | 0.4199 (6) | 0.2744 (10) | 0.29119 (13) | 0.0507* | |
H22a2 | 0.4809 (3) | 0.4079 (13) | 0.29735 (16) | 0.0507* | |
H112 | 0.3744 (4) | 0.8646 (11) | 0.26644 (13) | 0.0507* | |
H122 | 0.4320 (4) | 0.8603 (12) | 0.25484 (12) | 0.0507* | |
H181b2 | 0.2693 (4) | −1.0916 (11) | 0.02634 (15) | 0.0507* | |
H182b2 | 0.1979 (4) | −1.0345 (12) | 0.02399 (17) | 0.0507* | |
H183b2 | 0.2455 (5) | −0.9528 (13) | 0.01066 (8) | 0.0507* | |
H171b2 | 0.2894 (4) | −0.6767 (12) | 0.02858 (15) | 0.0507* | |
H172b2 | 0.2179 (4) | −0.6204 (11) | 0.02618 (14) | 0.0507* | |
H161b2 | 0.1968 (3) | −0.8243 (12) | 0.04986 (15) | 0.0507* | |
H162b2 | 0.2681 (4) | −0.8836 (11) | 0.05227 (14) | 0.0507* | |
H151b2 | 0.2891 (3) | −0.4708 (12) | 0.05452 (15) | 0.0507* | |
H152b2 | 0.2178 (4) | −0.4115 (11) | 0.05215 (14) | 0.0507* | |
H141b2 | 0.2676 (4) | −0.6775 (11) | 0.07820 (14) | 0.0507* | |
H142b2 | 0.1963 (3) | −0.6162 (12) | 0.07578 (15) | 0.0507* | |
H131b2 | 0.2181 (4) | −0.2044 (11) | 0.07771 (14) | 0.0507* | |
H132b2 | 0.2894 (3) | −0.2657 (12) | 0.08019 (15) | 0.0507* | |
H121b2 | 0.2677 (4) | −0.4632 (11) | 0.10406 (14) | 0.0507* | |
H122b2 | 0.1964 (3) | −0.4041 (12) | 0.10156 (15) | 0.0507* | |
H111b2 | 0.2172 (4) | 0.0089 (11) | 0.10330 (14) | 0.0507* | |
H112b2 | 0.2886 (3) | −0.0485 (12) | 0.10566 (15) | 0.0507* | |
H101b2 | 0.2681 (4) | −0.2491 (11) | 0.12952 (14) | 0.0507* | |
H102b2 | 0.1966 (3) | −0.1920 (12) | 0.12722 (15) | 0.0507* | |
H91b2 | 0.2888 (3) | 0.1628 (12) | 0.13129 (15) | 0.0507* | |
H92b2 | 0.2175 (4) | 0.2218 (11) | 0.12882 (14) | 0.0507* | |
H81b2 | 0.1962 (3) | 0.0214 (12) | 0.15271 (15) | 0.0507* | |
H82b2 | 0.2676 (4) | −0.0360 (11) | 0.15513 (14) | 0.0507* | |
H71b2 | 0.2882 (3) | 0.3772 (12) | 0.15698 (15) | 0.0507* | |
H72b2 | 0.2171 (4) | 0.4362 (11) | 0.15434 (13) | 0.0507* | |
H61b2 | 0.1948 (3) | 0.2394 (12) | 0.17831 (15) | 0.0507* | |
H62b2 | 0.2662 (4) | 0.1812 (11) | 0.18093 (14) | 0.0507* | |
H51b2 | 0.2871 (4) | 0.5943 (12) | 0.18226 (15) | 0.0507* | |
H52b2 | 0.2159 (4) | 0.6526 (11) | 0.17966 (13) | 0.0507* | |
H41b2 | 0.2656 (4) | 0.4061 (11) | 0.20652 (13) | 0.0507* | |
H42b2 | 0.1942 (4) | 0.4632 (12) | 0.20392 (15) | 0.0507* | |
H31b2 | 0.2148 (4) | 0.8764 (11) | 0.20456 (13) | 0.0507* | |
H32b2 | 0.2864 (4) | 0.8220 (12) | 0.20694 (15) | 0.0507* | |
H21b2 | 0.2403 (6) | 0.9149 (10) | 0.23139 (13) | 0.0507* | |
H22b2 | 0.1957 (3) | 0.6864 (12) | 0.22906 (15) | 0.0507* | |
H212 | 0.3482 (5) | 0.4798 (11) | 0.25720 (12) | 0.0507* | |
H161c2 | 0.3625 (4) | −1.4206 (12) | 0.02754 (15) | 0.0507* | |
H162c2 | 0.3814 (6) | −1.1718 (10) | 0.01911 (13) | 0.0507* | |
H163c2 | 0.4226 (5) | −1.4091 (11) | 0.01685 (11) | 0.0507* | |
H151c2 | 0.4496 (6) | −1.4000 (10) | 0.04391 (13) | 0.0507* | |
H152c2 | 0.4690 (4) | −1.1521 (12) | 0.03550 (15) | 0.0507* | |
H141c2 | 0.3826 (6) | −0.9623 (10) | 0.04535 (13) | 0.0507* | |
H142c2 | 0.3604 (4) | −1.2109 (12) | 0.05318 (15) | 0.0507* | |
H131c2 | 0.4456 (6) | −1.2102 (10) | 0.07019 (13) | 0.0507* | |
H132c2 | 0.4689 (4) | −0.9632 (12) | 0.06232 (15) | 0.0507* | |
H121c2 | 0.3803 (6) | −0.7693 (10) | 0.07147 (13) | 0.0507* | |
H122c2 | 0.3599 (4) | −1.0169 (12) | 0.07982 (15) | 0.0507* | |
H111c2 | 0.4459 (6) | −1.0047 (10) | 0.09640 (13) | 0.0507* | |
H112c2 | 0.4676 (4) | −0.7583 (12) | 0.08814 (15) | 0.0507* | |
H101c2 | 0.3802 (6) | −0.5640 (10) | 0.09740 (13) | 0.0507* | |
H102c2 | 0.3586 (4) | −0.8099 (12) | 0.10572 (15) | 0.0507* | |
H91c2 | 0.4458 (6) | −0.7992 (10) | 0.12231 (13) | 0.0507* | |
H92c2 | 0.4661 (4) | −0.5510 (12) | 0.11405 (15) | 0.0507* | |
H81c2 | 0.3780 (6) | −0.3635 (10) | 0.12329 (13) | 0.0507* | |
H82c2 | 0.3573 (4) | −0.6115 (12) | 0.13154 (15) | 0.0507* | |
H71c2 | 0.4431 (6) | −0.5967 (10) | 0.14834 (13) | 0.0507* | |
H72c2 | 0.4641 (4) | −0.3489 (12) | 0.14013 (15) | 0.0507* | |
H61c2 | 0.3738 (5) | −0.1640 (10) | 0.14899 (13) | 0.0507* | |
H62c2 | 0.3555 (4) | −0.4105 (12) | 0.15776 (15) | 0.0507* | |
H51c2 | 0.4432 (5) | −0.3778 (10) | 0.17412 (13) | 0.0507* | |
H52c2 | 0.4602 (4) | −0.1294 (12) | 0.16541 (14) | 0.0507* | |
H41c2 | 0.3726 (6) | 0.0513 (10) | 0.17497 (13) | 0.0507* | |
H42c2 | 0.3521 (4) | −0.1972 (12) | 0.18314 (15) | 0.0507* | |
H31c2 | 0.4581 (4) | 0.0695 (12) | 0.19181 (15) | 0.0507* | |
H32c2 | 0.4390 (6) | −0.1813 (10) | 0.19987 (13) | 0.0507* | |
H21c2 | 0.3513 (4) | −0.0050 (11) | 0.20996 (14) | 0.0507* | |
H22c2 | 0.3670 (5) | 0.2438 (11) | 0.20109 (13) | 0.0507* | |
H312 | 0.4420 (5) | 0.3528 (12) | 0.24998 (11) | 0.0507* | |
H322 | 0.4438 (5) | 0.5468 (11) | 0.23580 (13) | 0.0507* | |
Geometric parameters (Å, º) top
O1a1—C1a1 | 1.330 (5) | O1a2—C1a2 | 1.329 (4) |
O1a1—C11 | 1.47 (2) | O1a2—C12 | 1.471 (4) |
C1a1—O1a1 | 1.330 (5) | C1a2—O1a2 | 1.329 (4) |
C1a1—C2a1 | 1.502 (3) | C1a2—C2a2 | 1.500 (4) |
C1a1—O2a1 | 1.201 (5) | C1a2—O2a2 | 1.200 (5) |
C2a1—C1a1 | 1.502 (3) | C2a2—C1a2 | 1.500 (4) |
C2a1—C3a1 | 1.522 (4) | C2a2—C3a2 | 1.522 (4) |
C2a1—H21a1 | 1.000 (7) | C2a2—H21a2 | 1.000 (7) |
C2a1—H22a1 | 1.000 (7) | C2a2—H22a2 | 1.000 (7) |
O2a1—C1a1 | 1.201 (5) | O2a2—C1a2 | 1.200 (5) |
C3a1—C2a1 | 1.522 (4) | C3a2—C2a2 | 1.522 (4) |
C3a1—C4a1 | 1.521 (4) | C3a2—C4a2 | 1.522 (4) |
C3a1—H31a1 | 0.999 (7) | C3a2—H31a2 | 0.999 (7) |
C3a1—H32a1 | 0.999 (7) | C3a2—H32a2 | 0.999 (7) |
C4a1—C3a1 | 1.521 (4) | C4a2—C3a2 | 1.522 (4) |
C4a1—C5a1 | 1.523 (4) | C4a2—C5a2 | 1.523 (4) |
C4a1—H41a1 | 1.000 (7) | C4a2—H41a2 | 1.000 (7) |
C4a1—H42a1 | 1.000 (7) | C4a2—H42a2 | 0.999 (7) |
C5a1—C4a1 | 1.523 (4) | C5a2—C4a2 | 1.523 (4) |
C5a1—C6a1 | 1.522 (4) | C5a2—C6a2 | 1.523 (4) |
C5a1—H51a1 | 1.000 (7) | C5a2—H51a2 | 1.000 (7) |
C5a1—H52a1 | 1.000 (7) | C5a2—H52a2 | 1.001 (7) |
C6a1—C5a1 | 1.522 (4) | C6a2—C5a2 | 1.523 (4) |
C6a1—C7a1 | 1.519 (4) | C6a2—C7a2 | 1.520 (4) |
C6a1—H61a1 | 0.999 (7) | C6a2—H61a2 | 1.000 (7) |
C6a1—H62a1 | 1.000 (7) | C6a2—H62a2 | 0.999 (7) |
C7a1—C6a1 | 1.519 (4) | C7a2—C6a2 | 1.520 (4) |
C7a1—C8a1 | 1.519 (3) | C7a2—C8a2 | 1.519 (4) |
C7a1—H71a1 | 0.999 (7) | C7a2—H71a2 | 0.999 (7) |
C7a1—H72a1 | 1.000 (7) | C7a2—H72a2 | 0.999 (7) |
C8a1—C7a1 | 1.519 (3) | C8a2—C7a2 | 1.519 (4) |
C8a1—C9a1 | 1.518 (4) | C8a2—C9a2 | 1.519 (4) |
C8a1—H81a1 | 0.999 (7) | C8a2—H81a2 | 1.000 (7) |
C8a1—H82a1 | 1.000 (7) | C8a2—H82a2 | 0.999 (7) |
C9a1—C8a1 | 1.518 (4) | C9a2—C8a2 | 1.519 (4) |
C9a1—C10a1 | 1.520 (4) | C9a2—C10a2 | 1.522 (4) |
C9a1—H91a1 | 1.000 (7) | C9a2—H91a2 | 0.999 (7) |
C9a1—H92a1 | 0.999 (7) | C9a2—H92a2 | 1.000 (7) |
C10a1—C9a1 | 1.520 (4) | C10a2—C9a2 | 1.522 (4) |
C10a1—C11a1 | 1.518 (4) | C10a2—C11a2 | 1.520 (4) |
C10a1—H101a1 | 1.000 (7) | C10a2—H101a2 | 1.000 (7) |
C10a1—H102a1 | 1.000 (7) | C10a2—H102a2 | 1.000 (7) |
C11a1—C10a1 | 1.518 (4) | C11a2—C10a2 | 1.520 (4) |
C11a1—C12a1 | 1.519 (4) | C11a2—C12a2 | 1.520 (4) |
C11a1—H111a1 | 0.999 (7) | C11a2—H111a2 | 1.000 (7) |
C11a1—H112a1 | 1.000 (7) | C11a2—H112a2 | 0.999 (7) |
C12a1—C11a1 | 1.519 (4) | C12a2—C11a2 | 1.520 (4) |
C12a1—C13a1 | 1.519 (4) | C12a2—C13a2 | 1.521 (4) |
C12a1—H121a1 | 0.999 (7) | C12a2—H121a2 | 0.999 (7) |
C12a1—H122a1 | 1.000 (7) | C12a2—H122a2 | 1.000 (7) |
C13a1—C12a1 | 1.519 (4) | C13a2—C12a2 | 1.521 (4) |
C13a1—C14a1 | 1.519 (4) | C13a2—C14a2 | 1.520 (4) |
C13a1—H131a1 | 1.000 (7) | C13a2—H131a2 | 0.999 (7) |
C13a1—H132a1 | 1.000 (7) | C13a2—H132a2 | 1.000 (7) |
C14a1—C13a1 | 1.519 (4) | C14a2—C13a2 | 1.520 (4) |
C14a1—C15a1 | 1.521 (4) | C14a2—C15a2 | 1.520 (4) |
C14a1—H141a1 | 0.999 (7) | C14a2—H141a2 | 1.000 (7) |
C14a1—H142a1 | 1.000 (7) | C14a2—H142a2 | 1.000 (7) |
C15a1—C14a1 | 1.521 (4) | C15a2—C14a2 | 1.520 (4) |
C15a1—C16a1 | 1.521 (4) | C15a2—C16a2 | 1.521 (4) |
C15a1—H151a1 | 1.001 (7) | C15a2—H151a2 | 1.000 (7) |
C15a1—H152a1 | 1.000 (7) | C15a2—H152a2 | 1.001 (7) |
C16a1—C15a1 | 1.521 (4) | C16a2—C15a2 | 1.521 (4) |
C16a1—H161a1 | 1.000 (7) | C16a2—H161a2 | 1.001 (7) |
C16a1—H162a1 | 1.000 (7) | C16a2—H162a2 | 1.000 (7) |
C16a1—H163a1 | 1.000 (7) | C16a2—H163a2 | 1.000 (7) |
C11—O1a1 | 1.47 (2) | C12—O1a2 | 1.471 (4) |
C11—C21 | 1.502 (4) | C12—C22 | 1.501 (4) |
C11—H111 | 1.000 (7) | C12—H112 | 1.000 (7) |
C11—H121 | 1.000 (7) | C12—H122 | 1.000 (7) |
C21—C11 | 1.502 (4) | C22—C12 | 1.501 (4) |
C21—O1b1 | 1.474 (4) | C22—O1b2 | 1.473 (4) |
C21—C31 | 1.501 (4) | C22—C32 | 1.501 (4) |
C21—H211 | 1.001 (7) | C22—H212 | 1.001 (7) |
O1b1—C21 | 1.474 (4) | O1b2—C22 | 1.473 (4) |
O1b1—C1b1 | 1.333 (4) | O1b2—C1b2 | 1.332 (4) |
C1b1—O1b1 | 1.333 (4) | C1b2—O1b2 | 1.332 (4) |
C1b1—C2b1 | 1.500 (4) | C1b2—C2b2 | 1.498 (4) |
C1b1—O2b1 | 1.203 (4) | C1b2—O2b2 | 1.201 (3) |
C2b1—C1b1 | 1.500 (4) | C2b2—C1b2 | 1.498 (4) |
C2b1—C3b1 | 1.520 (4) | C2b2—C3b2 | 1.520 (4) |
C2b1—H21b1 | 1.001 (7) | C2b2—H21b2 | 1.000 (6) |
C2b1—H22b1 | 1.000 (6) | C2b2—H22b2 | 1.001 (7) |
O2b1—C1b1 | 1.203 (4) | O2b2—C1b2 | 1.201 (3) |
C3b1—C2b1 | 1.520 (4) | C3b2—C2b2 | 1.520 (4) |
C3b1—C4b1 | 1.521 (4) | C3b2—C4b2 | 1.521 (3) |
C3b1—H31b1 | 1.000 (7) | C3b2—H31b2 | 1.000 (7) |
C3b1—H32b1 | 1.000 (7) | C3b2—H32b2 | 1.000 (7) |
C4b1—C3b1 | 1.521 (4) | C4b2—C3b2 | 1.521 (3) |
C4b1—C5b1 | 1.521 (4) | C4b2—C5b2 | 1.521 (4) |
C4b1—H41b1 | 1.000 (7) | C4b2—H41b2 | 0.999 (7) |
C4b1—H42b1 | 1.000 (7) | C4b2—H42b2 | 1.000 (7) |
C5b1—C4b1 | 1.521 (4) | C5b2—C4b2 | 1.521 (4) |
C5b1—C6b1 | 1.520 (4) | C5b2—C6b2 | 1.521 (3) |
C5b1—H51b1 | 0.999 (7) | C5b2—H51b2 | 0.999 (7) |
C5b1—H52b1 | 0.999 (7) | C5b2—H52b2 | 1.000 (7) |
C6b1—C5b1 | 1.520 (4) | C6b2—C5b2 | 1.521 (3) |
C6b1—C7b1 | 1.522 (4) | C6b2—C7b2 | 1.522 (4) |
C6b1—H61b1 | 1.000 (7) | C6b2—H61b2 | 1.000 (7) |
C6b1—H62b1 | 1.000 (7) | C6b2—H62b2 | 0.999 (7) |
C7b1—C6b1 | 1.522 (4) | C7b2—C6b2 | 1.522 (4) |
C7b1—C8b1 | 1.522 (4) | C7b2—C8b2 | 1.522 (3) |
C7b1—H71b1 | 1.000 (7) | C7b2—H71b2 | 1.000 (7) |
C7b1—H72b1 | 0.999 (7) | C7b2—H72b2 | 1.001 (7) |
C8b1—C7b1 | 1.522 (4) | C8b2—C7b2 | 1.522 (3) |
C8b1—C9b1 | 1.519 (4) | C8b2—C9b2 | 1.520 (4) |
C8b1—H81b1 | 1.000 (7) | C8b2—H81b2 | 0.999 (7) |
C8b1—H82b1 | 1.000 (7) | C8b2—H82b2 | 1.000 (7) |
C9b1—C8b1 | 1.519 (4) | C9b2—C8b2 | 1.520 (4) |
C9b1—C10b1 | 1.519 (4) | C9b2—C10b2 | 1.519 (3) |
C9b1—H91b1 | 0.999 (7) | C9b2—H91b2 | 0.999 (7) |
C9b1—H92b1 | 1.000 (7) | C9b2—H92b2 | 1.000 (7) |
C10b1—C9b1 | 1.519 (4) | C10b2—C9b2 | 1.519 (3) |
C10b1—C11b1 | 1.519 (4) | C10b2—C11b2 | 1.520 (4) |
C10b1—H101b1 | 0.999 (7) | C10b2—H101b2 | 0.999 (7) |
C10b1—H102b1 | 0.999 (7) | C10b2—H102b2 | 0.999 (7) |
C11b1—C10b1 | 1.519 (4) | C11b2—C10b2 | 1.520 (4) |
C11b1—C12b1 | 1.521 (4) | C11b2—C12b2 | 1.521 (3) |
C11b1—H111b1 | 1.000 (7) | C11b2—H111b2 | 1.000 (7) |
C11b1—H112b1 | 1.000 (7) | C11b2—H112b2 | 0.999 (7) |
C12b1—C11b1 | 1.521 (4) | C12b2—C11b2 | 1.521 (3) |
C12b1—C13b1 | 1.521 (4) | C12b2—C13b2 | 1.520 (4) |
C12b1—H121b1 | 1.000 (7) | C12b2—H121b2 | 1.000 (7) |
C12b1—H122b1 | 1.000 (7) | C12b2—H122b2 | 0.999 (7) |
C13b1—C12b1 | 1.521 (4) | C13b2—C12b2 | 1.520 (4) |
C13b1—C14b1 | 1.521 (4) | C13b2—C14b2 | 1.520 (3) |
C13b1—H131b1 | 1.000 (7) | C13b2—H131b2 | 1.000 (7) |
C13b1—H132b1 | 1.000 (7) | C13b2—H132b2 | 1.000 (7) |
C14b1—C13b1 | 1.521 (4) | C14b2—C13b2 | 1.520 (3) |
C14b1—C15b1 | 1.522 (4) | C14b2—C15b2 | 1.521 (4) |
C14b1—H141b1 | 1.000 (7) | C14b2—H141b2 | 0.999 (7) |
C14b1—H142b1 | 0.999 (7) | C14b2—H142b2 | 0.999 (7) |
C15b1—C14b1 | 1.522 (4) | C15b2—C14b2 | 1.521 (4) |
C15b1—C16b1 | 1.521 (4) | C15b2—C16b2 | 1.521 (3) |
C15b1—H151b1 | 1.000 (7) | C15b2—H151b2 | 0.999 (7) |
C15b1—H152b1 | 1.000 (7) | C15b2—H152b2 | 1.000 (7) |
C16b1—C15b1 | 1.521 (4) | C16b2—C15b2 | 1.521 (3) |
C16b1—C17b1 | 1.523 (4) | C16b2—C17b2 | 1.521 (4) |
C16b1—H161b1 | 1.000 (7) | C16b2—H161b2 | 1.000 (7) |
C16b1—H162b1 | 1.000 (7) | C16b2—H162b2 | 1.000 (7) |
C17b1—C16b1 | 1.523 (4) | C17b2—C16b2 | 1.521 (4) |
C17b1—C18b1 | 1.522 (4) | C17b2—C18b2 | 1.522 (4) |
C17b1—H171b1 | 1.000 (7) | C17b2—H171b2 | 1.000 (7) |
C17b1—H172b1 | 1.000 (7) | C17b2—H172b2 | 1.000 (7) |
C18b1—C17b1 | 1.522 (4) | C18b2—C17b2 | 1.522 (4) |
C18b1—H181b1 | 1.000 (7) | C18b2—H181b2 | 1.000 (7) |
C18b1—H182b1 | 1.001 (7) | C18b2—H182b2 | 1.000 (7) |
C18b1—H183b1 | 1.000 (7) | C18b2—H183b2 | 1.000 (7) |
C31—C21 | 1.501 (4) | C32—C22 | 1.501 (4) |
C31—O1c1 | 1.471 (4) | C32—O1c2 | 1.471 (4) |
C31—H311 | 1.001 (7) | C32—H312 | 1.001 (8) |
C31—H321 | 1.000 (8) | C32—H322 | 1.000 (8) |
O1c1—C31 | 1.471 (4) | O1c2—C32 | 1.471 (4) |
O1c1—C1c1 | 1.329 (4) | O1c2—C1c2 | 1.330 (4) |
C1c1—O1c1 | 1.329 (4) | C1c2—O1c2 | 1.330 (4) |
C1c1—C2c1 | 1.501 (4) | C1c2—C2c2 | 1.502 (4) |
C1c1—O2c1 | 1.199 (4) | C1c2—O2c2 | 1.199 (4) |
C2c1—C1c1 | 1.501 (4) | C2c2—C1c2 | 1.502 (4) |
C2c1—C3c1 | 1.522 (4) | C2c2—C3c2 | 1.521 (4) |
C2c1—H21c1 | 1.000 (7) | C2c2—H21c2 | 1.000 (7) |
C2c1—H22c1 | 0.999 (6) | C2c2—H22c2 | 1.000 (7) |
O2c1—C1c1 | 1.199 (4) | O2c2—C1c2 | 1.199 (4) |
C3c1—C2c1 | 1.522 (4) | C3c2—C2c2 | 1.521 (4) |
C3c1—C4c1 | 1.521 (4) | C3c2—C4c2 | 1.521 (4) |
C3c1—H31c1 | 0.999 (7) | C3c2—H31c2 | 0.999 (7) |
C3c1—H32c1 | 0.999 (6) | C3c2—H32c2 | 1.000 (7) |
C4c1—C3c1 | 1.521 (4) | C4c2—C3c2 | 1.521 (4) |
C4c1—C5c1 | 1.521 (4) | C4c2—C5c2 | 1.521 (4) |
C4c1—H41c1 | 1.000 (6) | C4c2—H41c2 | 1.000 (7) |
C4c1—H42c1 | 1.000 (7) | C4c2—H42c2 | 1.000 (7) |
C5c1—C4c1 | 1.521 (4) | C5c2—C4c2 | 1.521 (4) |
C5c1—C6c1 | 1.522 (4) | C5c2—C6c2 | 1.522 (4) |
C5c1—H51c1 | 1.000 (6) | C5c2—H51c2 | 0.999 (7) |
C5c1—H52c1 | 1.000 (7) | C5c2—H52c2 | 1.000 (7) |
C6c1—C5c1 | 1.522 (4) | C6c2—C5c2 | 1.522 (4) |
C6c1—C7c1 | 1.520 (4) | C6c2—C7c2 | 1.521 (4) |
C6c1—H61c1 | 1.000 (6) | C6c2—H61c2 | 1.000 (7) |
C6c1—H62c1 | 1.000 (7) | C6c2—H62c2 | 1.000 (7) |
C7c1—C6c1 | 1.520 (4) | C7c2—C6c2 | 1.521 (4) |
C7c1—C8c1 | 1.519 (4) | C7c2—C8c2 | 1.519 (4) |
C7c1—H71c1 | 0.999 (6) | C7c2—H71c2 | 1.000 (7) |
C7c1—H72c1 | 1.000 (7) | C7c2—H72c2 | 0.999 (7) |
C8c1—C7c1 | 1.519 (4) | C8c2—C7c2 | 1.519 (4) |
C8c1—C9c1 | 1.518 (4) | C8c2—C9c2 | 1.519 (4) |
C8c1—H81c1 | 0.999 (6) | C8c2—H81c2 | 0.999 (7) |
C8c1—H82c1 | 0.999 (7) | C8c2—H82c2 | 0.999 (7) |
C9c1—C8c1 | 1.518 (4) | C9c2—C8c2 | 1.519 (4) |
C9c1—C10c1 | 1.520 (4) | C9c2—C10c2 | 1.519 (4) |
C9c1—H91c1 | 1.000 (6) | C9c2—H91c2 | 1.000 (7) |
C9c1—H92c1 | 0.999 (7) | C9c2—H92c2 | 0.999 (7) |
C10c1—C9c1 | 1.520 (4) | C10c2—C9c2 | 1.519 (4) |
C10c1—C11c1 | 1.520 (4) | C10c2—C11c2 | 1.520 (4) |
C10c1—H101c1 | 1.000 (6) | C10c2—H101c2 | 1.000 (7) |
C10c1—H102c1 | 1.000 (7) | C10c2—H102c2 | 0.999 (7) |
C11c1—C10c1 | 1.520 (4) | C11c2—C10c2 | 1.520 (4) |
C11c1—C12c1 | 1.522 (4) | C11c2—C12c2 | 1.522 (4) |
C11c1—H111c1 | 1.000 (6) | C11c2—H111c2 | 1.000 (7) |
C11c1—H112c1 | 1.000 (7) | C11c2—H112c2 | 1.000 (7) |
C12c1—C11c1 | 1.522 (4) | C12c2—C11c2 | 1.522 (4) |
C12c1—C13c1 | 1.522 (4) | C12c2—C13c2 | 1.521 (4) |
C12c1—H121c1 | 1.000 (6) | C12c2—H121c2 | 1.000 (7) |
C12c1—H122c1 | 1.000 (7) | C12c2—H122c2 | 1.000 (7) |
C13c1—C12c1 | 1.522 (4) | C13c2—C12c2 | 1.521 (4) |
C13c1—C14c1 | 1.522 (4) | C13c2—C14c2 | 1.522 (4) |
C13c1—H131c1 | 0.999 (6) | C13c2—H131c2 | 1.000 (7) |
C13c1—H132c1 | 0.999 (7) | C13c2—H132c2 | 1.000 (7) |
C14c1—C13c1 | 1.522 (4) | C14c2—C13c2 | 1.522 (4) |
C14c1—C15c1 | 1.524 (4) | C14c2—C15c2 | 1.522 (4) |
C14c1—H141c1 | 1.000 (6) | C14c2—H141c2 | 1.000 (7) |
C14c1—H142c1 | 1.000 (7) | C14c2—H142c2 | 0.999 (7) |
C15c1—C14c1 | 1.524 (4) | C15c2—C14c2 | 1.522 (4) |
C15c1—C16c1 | 1.522 (4) | C15c2—C16c2 | 1.521 (4) |
C15c1—H151c1 | 1.000 (7) | C15c2—H151c2 | 1.000 (7) |
C15c1—H152c1 | 1.000 (7) | C15c2—H152c2 | 1.000 (7) |
C16c1—C15c1 | 1.522 (4) | C16c2—C15c2 | 1.521 (4) |
C16c1—H161c1 | 1.000 (7) | C16c2—H161c2 | 1.000 (7) |
C16c1—H162c1 | 1.000 (7) | C16c2—H162c2 | 1.000 (7) |
C16c1—H163c1 | 1.001 (8) | C16c2—H163c2 | 1.001 (8) |
H161a1—C16a1 | 1.000 (7) | H161a2—C16a2 | 1.001 (7) |
H162a1—C16a1 | 1.000 (7) | H162a2—C16a2 | 1.000 (7) |
H163a1—C16a1 | 1.000 (7) | H163a2—C16a2 | 1.000 (7) |
H151a1—C15a1 | 1.001 (7) | H151a2—C15a2 | 1.000 (7) |
H152a1—C15a1 | 1.000 (7) | H152a2—C15a2 | 1.001 (7) |
H141a1—C14a1 | 0.999 (7) | H141a2—C14a2 | 1.000 (7) |
H142a1—C14a1 | 1.000 (7) | H142a2—C14a2 | 1.000 (7) |
H131a1—C13a1 | 1.000 (7) | H131a2—C13a2 | 0.999 (7) |
H132a1—C13a1 | 1.000 (7) | H132a2—C13a2 | 1.000 (7) |
H121a1—C12a1 | 0.999 (7) | H121a2—C12a2 | 0.999 (7) |
H122a1—C12a1 | 1.000 (7) | H122a2—C12a2 | 1.000 (7) |
H111a1—C11a1 | 0.999 (7) | H111a2—C11a2 | 1.000 (7) |
H112a1—C11a1 | 1.000 (7) | H112a2—C11a2 | 0.999 (7) |
H101a1—C10a1 | 1.000 (7) | H101a2—C10a2 | 1.000 (7) |
H102a1—C10a1 | 1.000 (7) | H102a2—C10a2 | 1.000 (7) |
H91a1—C9a1 | 1.000 (7) | H91a2—C9a2 | 0.999 (7) |
H92a1—C9a1 | 0.999 (7) | H92a2—C9a2 | 1.000 (7) |
H81a1—C8a1 | 0.999 (7) | H81a2—C8a2 | 1.000 (7) |
H82a1—C8a1 | 1.000 (7) | H82a2—C8a2 | 0.999 (7) |
H71a1—C7a1 | 0.999 (7) | H71a2—C7a2 | 0.999 (7) |
H72a1—C7a1 | 1.000 (7) | H72a2—C7a2 | 0.999 (7) |
H61a1—C6a1 | 0.999 (7) | H61a2—C6a2 | 1.000 (7) |
H62a1—C6a1 | 1.000 (7) | H62a2—C6a2 | 0.999 (7) |
H51a1—C5a1 | 1.000 (7) | H51a2—C5a2 | 1.000 (7) |
H52a1—C5a1 | 1.000 (7) | H52a2—C5a2 | 1.001 (7) |
H41a1—C4a1 | 1.000 (7) | H41a2—C4a2 | 1.000 (7) |
H42a1—C4a1 | 1.000 (7) | H42a2—C4a2 | 0.999 (7) |
H31a1—C3a1 | 0.999 (7) | H31a2—C3a2 | 0.999 (7) |
H32a1—C3a1 | 0.999 (7) | H32a2—C3a2 | 0.999 (7) |
H21a1—C2a1 | 1.000 (7) | H21a2—C2a2 | 1.000 (7) |
H22a1—C2a1 | 1.000 (7) | H22a2—C2a2 | 1.000 (7) |
H111—C11 | 1.000 (7) | H112—C12 | 1.000 (7) |
H121—C11 | 1.000 (7) | H122—C12 | 1.000 (7) |
H181b1—C18b1 | 1.000 (7) | H181b2—C18b2 | 1.000 (7) |
H182b1—C18b1 | 1.001 (7) | H182b2—C18b2 | 1.000 (7) |
H183b1—C18b1 | 1.000 (7) | H183b2—C18b2 | 1.000 (7) |
H171b1—C17b1 | 1.000 (7) | H171b2—C17b2 | 1.000 (7) |
H172b1—C17b1 | 1.000 (7) | H172b2—C17b2 | 1.000 (7) |
H161b1—C16b1 | 1.000 (7) | H161b2—C16b2 | 1.000 (7) |
H162b1—C16b1 | 1.000 (7) | H162b2—C16b2 | 1.000 (7) |
H151b1—C15b1 | 1.000 (7) | H151b2—C15b2 | 0.999 (7) |
H152b1—C15b1 | 1.000 (7) | H152b2—C15b2 | 1.000 (7) |
H141b1—C14b1 | 1.000 (7) | H141b2—C14b2 | 0.999 (7) |
H142b1—C14b1 | 0.999 (7) | H142b2—C14b2 | 0.999 (7) |
H131b1—C13b1 | 1.000 (7) | H131b2—C13b2 | 1.000 (7) |
H132b1—C13b1 | 1.000 (7) | H132b2—C13b2 | 1.000 (7) |
H121b1—C12b1 | 1.000 (7) | H121b2—C12b2 | 1.000 (7) |
H122b1—C12b1 | 1.000 (7) | H122b2—C12b2 | 0.999 (7) |
H111b1—C11b1 | 1.000 (7) | H111b2—C11b2 | 1.000 (7) |
H112b1—C11b1 | 1.000 (7) | H112b2—C11b2 | 0.999 (7) |
H101b1—C10b1 | 0.999 (7) | H101b2—C10b2 | 0.999 (7) |
H102b1—C10b1 | 0.999 (7) | H102b2—C10b2 | 0.999 (7) |
H91b1—C9b1 | 0.999 (7) | H91b2—C9b2 | 0.999 (7) |
H92b1—C9b1 | 1.000 (7) | H92b2—C9b2 | 1.000 (7) |
H81b1—C8b1 | 1.000 (7) | H81b2—C8b2 | 0.999 (7) |
H82b1—C8b1 | 1.000 (7) | H82b2—C8b2 | 1.000 (7) |
H71b1—C7b1 | 1.000 (7) | H71b2—C7b2 | 1.000 (7) |
H72b1—C7b1 | 0.999 (7) | H72b2—C7b2 | 1.001 (7) |
H61b1—C6b1 | 1.000 (7) | H61b2—C6b2 | 1.000 (7) |
H62b1—C6b1 | 1.000 (7) | H62b2—C6b2 | 0.999 (7) |
H51b1—C5b1 | 0.999 (7) | H51b2—C5b2 | 0.999 (7) |
H52b1—C5b1 | 0.999 (7) | H52b2—C5b2 | 1.000 (7) |
H41b1—C4b1 | 1.000 (7) | H41b2—C4b2 | 0.999 (7) |
H42b1—C4b1 | 1.000 (7) | H42b2—C4b2 | 1.000 (7) |
H31b1—C3b1 | 1.000 (7) | H31b2—C3b2 | 1.000 (7) |
H32b1—C3b1 | 1.000 (7) | H32b2—C3b2 | 1.000 (7) |
H21b1—C2b1 | 1.001 (7) | H21b2—C2b2 | 1.000 (6) |
H22b1—C2b1 | 1.000 (6) | H22b2—C2b2 | 1.001 (7) |
H211—C21 | 1.001 (7) | H212—C22 | 1.001 (7) |
H161c1—C16c1 | 1.000 (7) | H161c2—C16c2 | 1.000 (7) |
H162c1—C16c1 | 1.000 (7) | H162c2—C16c2 | 1.000 (7) |
H163c1—C16c1 | 1.001 (8) | H163c2—C16c2 | 1.001 (8) |
H151c1—C15c1 | 1.000 (7) | H151c2—C15c2 | 1.000 (7) |
H152c1—C15c1 | 1.000 (7) | H152c2—C15c2 | 1.000 (7) |
H141c1—C14c1 | 1.000 (6) | H141c2—C14c2 | 1.000 (7) |
H142c1—C14c1 | 1.000 (7) | H142c2—C14c2 | 0.999 (7) |
H131c1—C13c1 | 0.999 (6) | H131c2—C13c2 | 1.000 (7) |
H132c1—C13c1 | 0.999 (7) | H132c2—C13c2 | 1.000 (7) |
H121c1—C12c1 | 1.000 (6) | H121c2—C12c2 | 1.000 (7) |
H122c1—C12c1 | 1.000 (7) | H122c2—C12c2 | 1.000 (7) |
H111c1—C11c1 | 1.000 (6) | H111c2—C11c2 | 1.000 (7) |
H112c1—C11c1 | 1.000 (7) | H112c2—C11c2 | 1.000 (7) |
H101c1—C10c1 | 1.000 (6) | H101c2—C10c2 | 1.000 (7) |
H102c1—C10c1 | 1.000 (7) | H102c2—C10c2 | 0.999 (7) |
H91c1—C9c1 | 1.000 (6) | H91c2—C9c2 | 1.000 (7) |
H92c1—C9c1 | 0.999 (7) | H92c2—C9c2 | 0.999 (7) |
H81c1—C8c1 | 0.999 (6) | H81c2—C8c2 | 0.999 (7) |
H82c1—C8c1 | 0.999 (7) | H82c2—C8c2 | 0.999 (7) |
H71c1—C7c1 | 0.999 (6) | H71c2—C7c2 | 1.000 (7) |
H72c1—C7c1 | 1.000 (7) | H72c2—C7c2 | 0.999 (7) |
H61c1—C6c1 | 1.000 (6) | H61c2—C6c2 | 1.000 (7) |
H62c1—C6c1 | 1.000 (7) | H62c2—C6c2 | 1.000 (7) |
H51c1—C5c1 | 1.000 (6) | H51c2—C5c2 | 0.999 (7) |
H52c1—C5c1 | 1.000 (7) | H52c2—C5c2 | 1.000 (7) |
H41c1—C4c1 | 1.000 (6) | H41c2—C4c2 | 1.000 (7) |
H42c1—C4c1 | 1.000 (7) | H42c2—C4c2 | 1.000 (7) |
H31c1—C3c1 | 0.999 (7) | H31c2—C3c2 | 0.999 (7) |
H32c1—C3c1 | 0.999 (6) | H32c2—C3c2 | 1.000 (7) |
H21c1—C2c1 | 1.000 (7) | H21c2—C2c2 | 1.000 (7) |
H22c1—C2c1 | 0.999 (6) | H22c2—C2c2 | 1.000 (7) |
H311—C31 | 1.001 (7) | H312—C32 | 1.001 (8) |
H321—C31 | 1.000 (8) | H322—C32 | 1.000 (8) |
| | | |
C1a1—O1a1—C11 | 116.9 (19) | C1a2—O1a2—C12 | 116.5 (3) |
O1a1—C1a1—C2a1 | 111 (2) | O1a2—C1a2—C2a2 | 111.4 (3) |
O1a1—C1a1—O2a1 | 124 (2) | O1a2—C1a2—O2a2 | 124.0 (4) |
C2a1—C1a1—O2a1 | 124.5 (4) | C2a2—C1a2—O2a2 | 124.6 (4) |
C1a1—C2a1—C3a1 | 110.1 (3) | C1a2—C2a2—C3a2 | 109.9 (3) |
C1a1—C2a1—H21a1 | 109.3 (6) | C1a2—C2a2—H21a2 | 109.4 (6) |
C1a1—C2a1—H22a1 | 109.3 (6) | C1a2—C2a2—H22a2 | 109.1 (6) |
C3a1—C2a1—H21a1 | 109.5 (8) | C3a2—C2a2—H21a2 | 109.5 (7) |
C3a1—C2a1—H22a1 | 109.5 (7) | C3a2—C2a2—H22a2 | 109.7 (8) |
H21a1—C2a1—H22a1 | 109.2 (8) | H21a2—C2a2—H22a2 | 109.4 (8) |
C2a1—C3a1—C4a1 | 110.6 (3) | C2a2—C3a2—C4a2 | 110.5 (3) |
C2a1—C3a1—H31a1 | 109.3 (8) | C2a2—C3a2—H31a2 | 109.3 (7) |
C2a1—C3a1—H32a1 | 109.2 (7) | C2a2—C3a2—H32a2 | 109.1 (8) |
C4a1—C3a1—H31a1 | 109.4 (6) | C4a2—C3a2—H31a2 | 109.2 (6) |
C4a1—C3a1—H32a1 | 108.9 (6) | C4a2—C3a2—H32a2 | 109.3 (6) |
H31a1—C3a1—H32a1 | 109.3 (8) | H31a2—C3a2—H32a2 | 109.3 (8) |
C3a1—C4a1—C5a1 | 110.8 (3) | C3a2—C4a2—C5a2 | 110.8 (3) |
C3a1—C4a1—H41a1 | 109.2 (6) | C3a2—C4a2—H41a2 | 109.3 (6) |
C3a1—C4a1—H42a1 | 109.2 (6) | C3a2—C4a2—H42a2 | 109.0 (6) |
C5a1—C4a1—H41a1 | 109.1 (7) | C5a2—C4a2—H41a2 | 109.3 (8) |
C5a1—C4a1—H42a1 | 109.3 (8) | C5a2—C4a2—H42a2 | 109.2 (7) |
H41a1—C4a1—H42a1 | 109.3 (8) | H41a2—C4a2—H42a2 | 109.2 (8) |
C4a1—C5a1—C6a1 | 109.8 (3) | C4a2—C5a2—C6a2 | 110.0 (3) |
C4a1—C5a1—H51a1 | 109.3 (7) | C4a2—C5a2—H51a2 | 109.4 (8) |
C4a1—C5a1—H52a1 | 109.6 (8) | C4a2—C5a2—H52a2 | 109.4 (7) |
C6a1—C5a1—H51a1 | 109.4 (6) | C6a2—C5a2—H51a2 | 109.4 (6) |
C6a1—C5a1—H52a1 | 109.4 (6) | C6a2—C5a2—H52a2 | 109.4 (6) |
H51a1—C5a1—H52a1 | 109.3 (8) | H51a2—C5a2—H52a2 | 109.2 (8) |
C5a1—C6a1—C7a1 | 110.8 (3) | C5a2—C6a2—C7a2 | 110.8 (3) |
C5a1—C6a1—H61a1 | 109.3 (6) | C5a2—C6a2—H61a2 | 109.3 (6) |
C5a1—C6a1—H62a1 | 109.6 (6) | C5a2—C6a2—H62a2 | 109.5 (6) |
C7a1—C6a1—H61a1 | 108.8 (7) | C7a2—C6a2—H61a2 | 109.0 (8) |
C7a1—C6a1—H62a1 | 109.0 (8) | C7a2—C6a2—H62a2 | 109.0 (7) |
H61a1—C6a1—H62a1 | 109.2 (8) | H61a2—C6a2—H62a2 | 109.3 (8) |
C6a1—C7a1—C8a1 | 109.5 (3) | C6a2—C7a2—C8a2 | 109.9 (3) |
C6a1—C7a1—H71a1 | 109.5 (7) | C6a2—C7a2—H71a2 | 109.5 (8) |
C6a1—C7a1—H72a1 | 109.7 (8) | C6a2—C7a2—H72a2 | 109.5 (7) |
C8a1—C7a1—H71a1 | 109.0 (6) | C8a2—C7a2—H71a2 | 109.2 (6) |
C8a1—C7a1—H72a1 | 109.7 (6) | C8a2—C7a2—H72a2 | 109.2 (6) |
H71a1—C7a1—H72a1 | 109.5 (8) | H71a2—C7a2—H72a2 | 109.5 (8) |
C7a1—C8a1—C9a1 | 109.9 (3) | C7a2—C8a2—C9a2 | 110.1 (3) |
C7a1—C8a1—H81a1 | 109.2 (5) | C7a2—C8a2—H81a2 | 109.6 (6) |
C7a1—C8a1—H82a1 | 109.5 (5) | C7a2—C8a2—H82a2 | 109.1 (6) |
C9a1—C8a1—H81a1 | 109.4 (6) | C9a2—C8a2—H81a2 | 109.3 (8) |
C9a1—C8a1—H82a1 | 109.4 (6) | C9a2—C8a2—H82a2 | 109.3 (7) |
H81a1—C8a1—H82a1 | 109.5 (6) | H81a2—C8a2—H82a2 | 109.5 (8) |
C8a1—C9a1—C10a1 | 110.2 (3) | C8a2—C9a2—C10a2 | 110.2 (3) |
C8a1—C9a1—H91a1 | 109.1 (7) | C8a2—C9a2—H91a2 | 108.9 (8) |
C8a1—C9a1—H92a1 | 109.2 (8) | C8a2—C9a2—H92a2 | 109.3 (7) |
C10a1—C9a1—H91a1 | 109.2 (6) | C10a2—C9a2—H91a2 | 109.4 (6) |
C10a1—C9a1—H92a1 | 109.6 (6) | C10a2—C9a2—H92a2 | 109.6 (6) |
H91a1—C9a1—H92a1 | 109.5 (8) | H91a2—C9a2—H92a2 | 109.4 (8) |
C9a1—C10a1—C11a1 | 109.6 (3) | C9a2—C10a2—C11a2 | 109.9 (3) |
C9a1—C10a1—H101a1 | 109.6 (6) | C9a2—C10a2—H101a2 | 109.2 (6) |
C9a1—C10a1—H102a1 | 109.5 (6) | C9a2—C10a2—H102a2 | 109.7 (6) |
C11a1—C10a1—H101a1 | 109.2 (7) | C11a2—C10a2—H101a2 | 109.5 (8) |
C11a1—C10a1—H102a1 | 109.4 (8) | C11a2—C10a2—H102a2 | 109.2 (7) |
H101a1—C10a1—H102a1 | 109.6 (8) | H101a2—C10a2—H102a2 | 109.3 (8) |
C10a1—C11a1—C12a1 | 110.2 (3) | C10a2—C11a2—C12a2 | 110.4 (3) |
C10a1—C11a1—H111a1 | 109.3 (7) | C10a2—C11a2—H111a2 | 109.2 (8) |
C10a1—C11a1—H112a1 | 109.3 (8) | C10a2—C11a2—H112a2 | 109.4 (7) |
C12a1—C11a1—H111a1 | 109.4 (6) | C12a2—C11a2—H111a2 | 109.2 (6) |
C12a1—C11a1—H112a1 | 109.4 (6) | C12a2—C11a2—H112a2 | 109.3 (6) |
H111a1—C11a1—H112a1 | 109.4 (8) | H111a2—C11a2—H112a2 | 109.4 (8) |
C11a1—C12a1—C13a1 | 109.5 (3) | C11a2—C12a2—C13a2 | 109.9 (3) |
C11a1—C12a1—H121a1 | 109.3 (6) | C11a2—C12a2—H121a2 | 109.2 (6) |
C11a1—C12a1—H122a1 | 109.5 (6) | C11a2—C12a2—H122a2 | 109.3 (6) |
C13a1—C12a1—H121a1 | 109.7 (7) | C13a2—C12a2—H121a2 | 109.5 (8) |
C13a1—C12a1—H122a1 | 109.6 (8) | C13a2—C12a2—H122a2 | 109.5 (7) |
H121a1—C12a1—H122a1 | 109.4 (8) | H121a2—C12a2—H122a2 | 109.4 (8) |
C12a1—C13a1—C14a1 | 110.1 (3) | C12a2—C13a2—C14a2 | 110.2 (3) |
C12a1—C13a1—H131a1 | 109.2 (7) | C12a2—C13a2—H131a2 | 109.2 (8) |
C12a1—C13a1—H132a1 | 109.5 (8) | C12a2—C13a2—H132a2 | 109.6 (7) |
C14a1—C13a1—H131a1 | 109.2 (6) | C14a2—C13a2—H131a2 | 109.2 (6) |
C14a1—C13a1—H132a1 | 109.6 (6) | C14a2—C13a2—H132a2 | 109.3 (6) |
H131a1—C13a1—H132a1 | 109.3 (7) | H131a2—C13a2—H132a2 | 109.4 (8) |
C13a1—C14a1—C15a1 | 110.1 (3) | C13a2—C14a2—C15a2 | 110.2 (3) |
C13a1—C14a1—H141a1 | 109.2 (6) | C13a2—C14a2—H141a2 | 109.3 (6) |
C13a1—C14a1—H142a1 | 109.3 (6) | C13a2—C14a2—H142a2 | 109.3 (6) |
C15a1—C14a1—H141a1 | 109.4 (7) | C15a2—C14a2—H141a2 | 109.2 (8) |
C15a1—C14a1—H142a1 | 109.5 (8) | C15a2—C14a2—H142a2 | 109.4 (7) |
H141a1—C14a1—H142a1 | 109.4 (7) | H141a2—C14a2—H142a2 | 109.5 (8) |
C14a1—C15a1—C16a1 | 109.9 (3) | C14a2—C15a2—C16a2 | 110.0 (3) |
C14a1—C15a1—H151a1 | 109.3 (7) | C14a2—C15a2—H151a2 | 109.3 (8) |
C14a1—C15a1—H152a1 | 109.5 (8) | C14a2—C15a2—H152a2 | 109.4 (7) |
C16a1—C15a1—H151a1 | 109.3 (6) | C16a2—C15a2—H151a2 | 109.5 (6) |
C16a1—C15a1—H152a1 | 109.6 (6) | C16a2—C15a2—H152a2 | 109.3 (6) |
H151a1—C15a1—H152a1 | 109.3 (7) | H151a2—C15a2—H152a2 | 109.3 (8) |
C15a1—C16a1—H161a1 | 109.7 (6) | C15a2—C16a2—H161a2 | 109.7 (6) |
C15a1—C16a1—H162a1 | 109.4 (6) | C15a2—C16a2—H162a2 | 109.3 (6) |
C15a1—C16a1—H163a1 | 109.3 (5) | C15a2—C16a2—H163a2 | 109.5 (6) |
H161a1—C16a1—H162a1 | 109.3 (8) | H161a2—C16a2—H162a2 | 109.4 (8) |
H161a1—C16a1—H163a1 | 109.5 (9) | H161a2—C16a2—H163a2 | 109.6 (8) |
H162a1—C16a1—H163a1 | 109.6 (8) | H162a2—C16a2—H163a2 | 109.4 (9) |
O1a1—C11—C21 | 109.4 (18) | O1a2—C12—C22 | 109.5 (3) |
O1a1—C11—H111 | 109.4 (13) | O1a2—C12—H112 | 109.3 (7) |
O1a1—C11—H121 | 109.5 (10) | O1a2—C12—H122 | 109.4 (7) |
C21—C11—H111 | 109.5 (6) | C22—C12—H112 | 109.8 (6) |
C21—C11—H121 | 109.9 (6) | C22—C12—H122 | 109.6 (6) |
H111—C11—H121 | 109.1 (7) | H112—C12—H122 | 109.2 (7) |
C11—C21—O1b1 | 110.0 (3) | C12—C22—O1b2 | 109.7 (3) |
C11—C21—C31 | 109.0 (3) | C12—C22—C32 | 108.7 (3) |
C11—C21—H211 | 107.2 (6) | C12—C22—H212 | 107.0 (6) |
O1b1—C21—C31 | 116.1 (4) | O1b2—C22—C32 | 117.4 (4) |
O1b1—C21—H211 | 107.2 (7) | O1b2—C22—H212 | 106.8 (6) |
C31—C21—H211 | 106.9 (6) | C32—C22—H212 | 106.7 (5) |
C21—O1b1—C1b1 | 117.1 (3) | C22—O1b2—C1b2 | 117.0 (3) |
O1b1—C1b1—C2b1 | 111.0 (3) | O1b2—C1b2—C2b2 | 111.0 (3) |
O1b1—C1b1—O2b1 | 124.8 (4) | O1b2—C1b2—O2b2 | 124.9 (5) |
C2b1—C1b1—O2b1 | 124.2 (4) | C2b2—C1b2—O2b2 | 124.1 (5) |
C1b1—C2b1—C3b1 | 110.0 (3) | C1b2—C2b2—C3b2 | 109.6 (3) |
C1b1—C2b1—H21b1 | 109.5 (6) | C1b2—C2b2—H21b2 | 109.4 (7) |
C1b1—C2b1—H22b1 | 109.3 (7) | C1b2—C2b2—H22b2 | 109.2 (6) |
C3b1—C2b1—H21b1 | 109.4 (8) | C3b2—C2b2—H21b2 | 109.6 (7) |
C3b1—C2b1—H22b1 | 109.2 (7) | C3b2—C2b2—H22b2 | 109.3 (8) |
H21b1—C2b1—H22b1 | 109.4 (8) | H21b2—C2b2—H22b2 | 109.7 (8) |
C2b1—C3b1—C4b1 | 110.5 (3) | C2b2—C3b2—C4b2 | 110.5 (3) |
C2b1—C3b1—H31b1 | 109.1 (8) | C2b2—C3b2—H31b2 | 109.0 (7) |
C2b1—C3b1—H32b1 | 109.3 (7) | C2b2—C3b2—H32b2 | 109.3 (8) |
C4b1—C3b1—H31b1 | 109.1 (6) | C4b2—C3b2—H31b2 | 109.1 (6) |
C4b1—C3b1—H32b1 | 109.5 (6) | C4b2—C3b2—H32b2 | 109.5 (6) |
H31b1—C3b1—H32b1 | 109.3 (8) | H31b2—C3b2—H32b2 | 109.4 (7) |
C3b1—C4b1—C5b1 | 109.7 (3) | C3b2—C4b2—C5b2 | 109.3 (2) |
C3b1—C4b1—H41b1 | 109.5 (6) | C3b2—C4b2—H41b2 | 109.5 (6) |
C3b1—C4b1—H42b1 | 109.5 (6) | C3b2—C4b2—H42b2 | 109.5 (6) |
C5b1—C4b1—H41b1 | 109.5 (8) | C5b2—C4b2—H41b2 | 109.6 (7) |
C5b1—C4b1—H42b1 | 109.4 (7) | C5b2—C4b2—H42b2 | 109.6 (8) |
H41b1—C4b1—H42b1 | 109.3 (8) | H41b2—C4b2—H42b2 | 109.4 (7) |
C4b1—C5b1—C6b1 | 110.3 (3) | C4b2—C5b2—C6b2 | 111.1 (2) |
C4b1—C5b1—H51b1 | 109.3 (7) | C4b2—C5b2—H51b2 | 109.2 (8) |
C4b1—C5b1—H52b1 | 109.3 (8) | C4b2—C5b2—H52b2 | 109.1 (7) |
C6b1—C5b1—H51b1 | 109.1 (6) | C6b2—C5b2—H51b2 | 109.1 (6) |
C6b1—C5b1—H52b1 | 109.4 (6) | C6b2—C5b2—H52b2 | 109.2 (6) |
H51b1—C5b1—H52b1 | 109.4 (7) | H51b2—C5b2—H52b2 | 109.2 (7) |
C5b1—C6b1—C7b1 | 110.8 (3) | C5b2—C6b2—C7b2 | 109.8 (2) |
C5b1—C6b1—H61b1 | 109.2 (6) | C5b2—C6b2—H61b2 | 109.3 (6) |
C5b1—C6b1—H62b1 | 109.0 (6) | C5b2—C6b2—H62b2 | 109.3 (6) |
C7b1—C6b1—H61b1 | 109.3 (7) | C7b2—C6b2—H61b2 | 109.5 (8) |
C7b1—C6b1—H62b1 | 109.2 (8) | C7b2—C6b2—H62b2 | 109.3 (7) |
H61b1—C6b1—H62b1 | 109.4 (8) | H61b2—C6b2—H62b2 | 109.6 (7) |
C6b1—C7b1—C8b1 | 109.7 (3) | C6b2—C7b2—C8b2 | 110.5 (2) |
C6b1—C7b1—H71b1 | 109.4 (7) | C6b2—C7b2—H71b2 | 109.2 (8) |
C6b1—C7b1—H72b1 | 109.4 (8) | C6b2—C7b2—H72b2 | 109.3 (7) |
C8b1—C7b1—H71b1 | 109.5 (6) | C8b2—C7b2—H71b2 | 109.3 (6) |
C8b1—C7b1—H72b1 | 109.3 (6) | C8b2—C7b2—H72b2 | 109.4 (6) |
H71b1—C7b1—H72b1 | 109.5 (7) | H71b2—C7b2—H72b2 | 109.1 (7) |
C7b1—C8b1—C9b1 | 110.9 (3) | C7b2—C8b2—C9b2 | 110.1 (2) |
C7b1—C8b1—H81b1 | 109.4 (6) | C7b2—C8b2—H81b2 | 109.4 (6) |
C7b1—C8b1—H82b1 | 109.4 (6) | C7b2—C8b2—H82b2 | 109.5 (6) |
C9b1—C8b1—H81b1 | 108.9 (7) | C9b2—C8b2—H81b2 | 109.3 (8) |
C9b1—C8b1—H82b1 | 109.0 (8) | C9b2—C8b2—H82b2 | 109.1 (7) |
H81b1—C8b1—H82b1 | 109.4 (7) | H81b2—C8b2—H82b2 | 109.5 (7) |
C8b1—C9b1—C10b1 | 109.6 (3) | C8b2—C9b2—C10b2 | 110.1 (2) |
C8b1—C9b1—H91b1 | 109.6 (7) | C8b2—C9b2—H91b2 | 109.4 (8) |
C8b1—C9b1—H92b1 | 109.5 (8) | C8b2—C9b2—H92b2 | 109.5 (7) |
C10b1—C9b1—H91b1 | 109.4 (6) | C10b2—C9b2—H91b2 | 109.1 (6) |
C10b1—C9b1—H92b1 | 109.4 (6) | C10b2—C9b2—H92b2 | 109.3 (6) |
H91b1—C9b1—H92b1 | 109.5 (8) | H91b2—C9b2—H92b2 | 109.4 (7) |
C9b1—C10b1—C11b1 | 109.8 (3) | C9b2—C10b2—C11b2 | 110.0 (2) |
C9b1—C10b1—H101b1 | 109.4 (6) | C9b2—C10b2—H101b2 | 109.3 (6) |
C9b1—C10b1—H102b1 | 109.2 (6) | C9b2—C10b2—H102b2 | 109.3 (6) |
C11b1—C10b1—H101b1 | 109.4 (8) | C11b2—C10b2—H101b2 | 109.3 (7) |
C11b1—C10b1—H102b1 | 109.5 (7) | C11b2—C10b2—H102b2 | 109.5 (8) |
H101b1—C10b1—H102b1 | 109.5 (7) | H101b2—C10b2—H102b2 | 109.5 (7) |
C10b1—C11b1—C12b1 | 110.5 (3) | C10b2—C11b2—C12b2 | 109.9 (2) |
C10b1—C11b1—H111b1 | 109.1 (8) | C10b2—C11b2—H111b2 | 109.5 (7) |
C10b1—C11b1—H112b1 | 109.0 (7) | C10b2—C11b2—H112b2 | 109.3 (8) |
C12b1—C11b1—H111b1 | 109.4 (6) | C12b2—C11b2—H111b2 | 109.5 (6) |
C12b1—C11b1—H112b1 | 109.3 (6) | C12b2—C11b2—H112b2 | 109.5 (6) |
H111b1—C11b1—H112b1 | 109.4 (7) | H111b2—C11b2—H112b2 | 109.2 (7) |
C11b1—C12b1—C13b1 | 109.7 (3) | C11b2—C12b2—C13b2 | 110.1 (2) |
C11b1—C12b1—H121b1 | 109.2 (6) | C11b2—C12b2—H121b2 | 109.4 (6) |
C11b1—C12b1—H122b1 | 109.5 (6) | C11b2—C12b2—H122b2 | 109.2 (6) |
C13b1—C12b1—H121b1 | 109.4 (8) | C13b2—C12b2—H121b2 | 109.4 (7) |
C13b1—C12b1—H122b1 | 109.4 (7) | C13b2—C12b2—H122b2 | 109.3 (8) |
H121b1—C12b1—H122b1 | 109.7 (7) | H121b2—C12b2—H122b2 | 109.4 (7) |
C12b1—C13b1—C14b1 | 111.3 (3) | C12b2—C13b2—C14b2 | 110.7 (2) |
C12b1—C13b1—H131b1 | 108.9 (8) | C12b2—C13b2—H131b2 | 109.2 (7) |
C12b1—C13b1—H132b1 | 109.0 (7) | C12b2—C13b2—H132b2 | 109.2 (8) |
C14b1—C13b1—H131b1 | 109.0 (6) | C14b2—C13b2—H131b2 | 109.1 (6) |
C14b1—C13b1—H132b1 | 109.2 (6) | C14b2—C13b2—H132b2 | 109.1 (6) |
H131b1—C13b1—H132b1 | 109.3 (8) | H131b2—C13b2—H132b2 | 109.5 (7) |
C13b1—C14b1—C15b1 | 109.2 (3) | C13b2—C14b2—C15b2 | 109.6 (2) |
C13b1—C14b1—H141b1 | 109.7 (6) | C13b2—C14b2—H141b2 | 109.4 (6) |
C13b1—C14b1—H142b1 | 109.4 (6) | C13b2—C14b2—H142b2 | 109.3 (6) |
C15b1—C14b1—H141b1 | 109.4 (8) | C15b2—C14b2—H141b2 | 109.7 (7) |
C15b1—C14b1—H142b1 | 109.6 (7) | C15b2—C14b2—H142b2 | 109.4 (8) |
H141b1—C14b1—H142b1 | 109.6 (7) | H141b2—C14b2—H142b2 | 109.5 (7) |
C14b1—C15b1—C16b1 | 111.3 (3) | C14b2—C15b2—C16b2 | 110.3 (2) |
C14b1—C15b1—H151b1 | 109.1 (7) | C14b2—C15b2—H151b2 | 109.3 (8) |
C14b1—C15b1—H152b1 | 109.0 (8) | C14b2—C15b2—H152b2 | 109.2 (7) |
C16b1—C15b1—H151b1 | 109.0 (6) | C16b2—C15b2—H151b2 | 109.3 (6) |
C16b1—C15b1—H152b1 | 109.2 (6) | C16b2—C15b2—H152b2 | 109.4 (6) |
H151b1—C15b1—H152b1 | 109.2 (7) | H151b2—C15b2—H152b2 | 109.3 (7) |
C15b1—C16b1—C17b1 | 109.8 (3) | C15b2—C16b2—C17b2 | 110.5 (2) |
C15b1—C16b1—H161b1 | 109.5 (6) | C15b2—C16b2—H161b2 | 109.2 (6) |
C15b1—C16b1—H162b1 | 109.2 (6) | C15b2—C16b2—H162b2 | 109.2 (6) |
C17b1—C16b1—H161b1 | 109.5 (7) | C17b2—C16b2—H161b2 | 109.3 (8) |
C17b1—C16b1—H162b1 | 109.3 (8) | C17b2—C16b2—H162b2 | 109.3 (7) |
H161b1—C16b1—H162b1 | 109.5 (7) | H161b2—C16b2—H162b2 | 109.4 (7) |
C16b1—C17b1—C18b1 | 110.7 (3) | C16b2—C17b2—C18b2 | 110.2 (3) |
C16b1—C17b1—H171b1 | 109.2 (7) | C16b2—C17b2—H171b2 | 109.5 (8) |
C16b1—C17b1—H172b1 | 109.5 (8) | C16b2—C17b2—H172b2 | 109.3 (7) |
C18b1—C17b1—H171b1 | 109.0 (6) | C18b2—C17b2—H171b2 | 109.3 (6) |
C18b1—C17b1—H172b1 | 109.2 (6) | C18b2—C17b2—H172b2 | 109.2 (6) |
H171b1—C17b1—H172b1 | 109.2 (7) | H171b2—C17b2—H172b2 | 109.3 (7) |
C17b1—C18b1—H181b1 | 109.7 (7) | C17b2—C18b2—H181b2 | 109.8 (6) |
C17b1—C18b1—H182b1 | 109.7 (6) | C17b2—C18b2—H182b2 | 109.6 (6) |
C17b1—C18b1—H183b1 | 109.5 (5) | C17b2—C18b2—H183b2 | 109.5 (5) |
H181b1—C18b1—H182b1 | 109.4 (8) | H181b2—C18b2—H182b2 | 109.4 (7) |
H181b1—C18b1—H183b1 | 109.3 (9) | H181b2—C18b2—H183b2 | 109.3 (8) |
H182b1—C18b1—H183b1 | 109.3 (8) | H182b2—C18b2—H183b2 | 109.3 (9) |
C21—C31—O1c1 | 110.8 (3) | C22—C32—O1c2 | 111.0 (3) |
C21—C31—H311 | 109.1 (6) | C22—C32—H312 | 109.2 (6) |
C21—C31—H321 | 109.2 (6) | C22—C32—H322 | 109.3 (5) |
O1c1—C31—H311 | 109.2 (6) | O1c2—C32—H312 | 108.9 (5) |
O1c1—C31—H321 | 109.4 (5) | O1c2—C32—H322 | 109.2 (6) |
H311—C31—H321 | 109.1 (8) | H312—C32—H322 | 109.2 (8) |
C31—O1c1—C1c1 | 115.8 (3) | C32—O1c2—C1c2 | 116.1 (3) |
O1c1—C1c1—C2c1 | 111.7 (3) | O1c2—C1c2—C2c2 | 111.6 (3) |
O1c1—C1c1—O2c1 | 123.9 (4) | O1c2—C1c2—O2c2 | 123.8 (4) |
C2c1—C1c1—O2c1 | 124.4 (4) | C2c2—C1c2—O2c2 | 124.5 (4) |
C1c1—C2c1—C3c1 | 110.1 (3) | C1c2—C2c2—C3c2 | 110.2 (3) |
C1c1—C2c1—H21c1 | 109.5 (6) | C1c2—C2c2—H21c2 | 109.3 (7) |
C1c1—C2c1—H22c1 | 109.0 (6) | C1c2—C2c2—H22c2 | 109.3 (6) |
C3c1—C2c1—H21c1 | 109.5 (8) | C3c2—C2c2—H21c2 | 109.4 (6) |
C3c1—C2c1—H22c1 | 109.4 (7) | C3c2—C2c2—H22c2 | 109.2 (7) |
H21c1—C2c1—H22c1 | 109.3 (9) | H21c2—C2c2—H22c2 | 109.4 (8) |
C2c1—C3c1—C4c1 | 110.3 (3) | C2c2—C3c2—C4c2 | 110.5 (3) |
C2c1—C3c1—H31c1 | 109.1 (8) | C2c2—C3c2—H31c2 | 109.2 (6) |
C2c1—C3c1—H32c1 | 109.5 (7) | C2c2—C3c2—H32c2 | 109.4 (7) |
C4c1—C3c1—H31c1 | 109.1 (6) | C4c2—C3c2—H31c2 | 109.1 (7) |
C4c1—C3c1—H32c1 | 109.4 (6) | C4c2—C3c2—H32c2 | 109.3 (6) |
H31c1—C3c1—H32c1 | 109.4 (9) | H31c2—C3c2—H32c2 | 109.3 (8) |
C3c1—C4c1—C5c1 | 110.4 (3) | C3c2—C4c2—C5c2 | 110.1 (3) |
C3c1—C4c1—H41c1 | 109.3 (6) | C3c2—C4c2—H41c2 | 109.2 (6) |
C3c1—C4c1—H42c1 | 109.2 (6) | C3c2—C4c2—H42c2 | 109.5 (7) |
C5c1—C4c1—H41c1 | 109.5 (7) | C5c2—C4c2—H41c2 | 109.1 (7) |
C5c1—C4c1—H42c1 | 109.1 (8) | C5c2—C4c2—H42c2 | 109.5 (6) |
H41c1—C4c1—H42c1 | 109.4 (9) | H41c2—C4c2—H42c2 | 109.4 (8) |
C4c1—C5c1—C6c1 | 110.2 (3) | C4c2—C5c2—C6c2 | 110.4 (3) |
C4c1—C5c1—H51c1 | 109.2 (7) | C4c2—C5c2—H51c2 | 109.5 (7) |
C4c1—C5c1—H52c1 | 109.5 (8) | C4c2—C5c2—H52c2 | 109.0 (6) |
C6c1—C5c1—H51c1 | 109.3 (6) | C6c2—C5c2—H51c2 | 109.5 (6) |
C6c1—C5c1—H52c1 | 109.3 (6) | C6c2—C5c2—H52c2 | 109.1 (7) |
H51c1—C5c1—H52c1 | 109.5 (9) | H51c2—C5c2—H52c2 | 109.4 (8) |
C5c1—C6c1—C7c1 | 110.6 (3) | C5c2—C6c2—C7c2 | 110.4 (3) |
C5c1—C6c1—H61c1 | 109.5 (6) | C5c2—C6c2—H61c2 | 109.3 (6) |
C5c1—C6c1—H62c1 | 109.2 (6) | C5c2—C6c2—H62c2 | 109.4 (7) |
C7c1—C6c1—H61c1 | 108.9 (7) | C7c2—C6c2—H61c2 | 109.3 (7) |
C7c1—C6c1—H62c1 | 109.2 (8) | C7c2—C6c2—H62c2 | 109.2 (6) |
H61c1—C6c1—H62c1 | 109.6 (9) | H61c2—C6c2—H62c2 | 109.3 (8) |
C6c1—C7c1—C8c1 | 109.8 (3) | C6c2—C7c2—C8c2 | 110.0 (3) |
C6c1—C7c1—H71c1 | 109.7 (7) | C6c2—C7c2—H71c2 | 109.5 (7) |
C6c1—C7c1—H72c1 | 109.4 (8) | C6c2—C7c2—H72c2 | 109.4 (6) |
C8c1—C7c1—H71c1 | 109.3 (6) | C8c2—C7c2—H71c2 | 109.1 (6) |
C8c1—C7c1—H72c1 | 109.1 (6) | C8c2—C7c2—H72c2 | 109.4 (7) |
H71c1—C7c1—H72c1 | 109.5 (9) | H71c2—C7c2—H72c2 | 109.5 (8) |
C7c1—C8c1—C9c1 | 109.7 (3) | C7c2—C8c2—C9c2 | 110.4 (3) |
C7c1—C8c1—H81c1 | 109.5 (6) | C7c2—C8c2—H81c2 | 109.3 (6) |
C7c1—C8c1—H82c1 | 109.4 (6) | C7c2—C8c2—H82c2 | 109.3 (7) |
C9c1—C8c1—H81c1 | 109.6 (7) | C9c2—C8c2—H81c2 | 109.1 (7) |
C9c1—C8c1—H82c1 | 109.2 (8) | C9c2—C8c2—H82c2 | 109.2 (6) |
H81c1—C8c1—H82c1 | 109.5 (9) | H81c2—C8c2—H82c2 | 109.6 (8) |
C8c1—C9c1—C10c1 | 109.9 (3) | C8c2—C9c2—C10c2 | 109.7 (3) |
C8c1—C9c1—H91c1 | 109.2 (7) | C8c2—C9c2—H91c2 | 109.5 (7) |
C8c1—C9c1—H92c1 | 109.4 (8) | C8c2—C9c2—H92c2 | 109.3 (6) |
C10c1—C9c1—H91c1 | 109.5 (6) | C10c2—C9c2—H91c2 | 109.5 (6) |
C10c1—C9c1—H92c1 | 109.4 (6) | C10c2—C9c2—H92c2 | 109.3 (7) |
H91c1—C9c1—H92c1 | 109.5 (9) | H91c2—C9c2—H92c2 | 109.6 (8) |
C9c1—C10c1—C11c1 | 110.0 (3) | C9c2—C10c2—C11c2 | 110.3 (3) |
C9c1—C10c1—H101c1 | 109.5 (6) | C9c2—C10c2—H101c2 | 109.1 (6) |
C9c1—C10c1—H102c1 | 109.1 (8) | C9c2—C10c2—H102c2 | 109.3 (7) |
C11c1—C10c1—H101c1 | 109.6 (6) | C11c2—C10c2—H101c2 | 109.3 (7) |
C11c1—C10c1—H102c1 | 109.0 (13) | C11c2—C10c2—H102c2 | 109.4 (6) |
H101c1—C10c1—H102c1 | 109.7 (9) | H101c2—C10c2—H102c2 | 109.4 (8) |
C10c1—C11c1—C12c1 | 110.5 (3) | C10c2—C11c2—C12c2 | 110.3 (3) |
C10c1—C11c1—H111c1 | 109.1 (7) | C10c2—C11c2—H111c2 | 109.2 (7) |
C10c1—C11c1—H112c1 | 109.2 (8) | C10c2—C11c2—H112c2 | 109.2 (6) |
C12c1—C11c1—H111c1 | 109.6 (6) | C12c2—C11c2—H111c2 | 109.0 (6) |
C12c1—C11c1—H112c1 | 109.2 (6) | C12c2—C11c2—H112c2 | 109.7 (7) |
H111c1—C11c1—H112c1 | 109.4 (9) | H111c2—C11c2—H112c2 | 109.5 (8) |
C11c1—C12c1—C13c1 | 110.0 (3) | C11c2—C12c2—C13c2 | 110.5 (3) |
C11c1—C12c1—H121c1 | 109.3 (6) | C11c2—C12c2—H121c2 | 109.6 (6) |
C11c1—C12c1—H122c1 | 109.3 (6) | C11c2—C12c2—H122c2 | 108.9 (7) |
C13c1—C12c1—H121c1 | 109.4 (7) | C13c2—C12c2—H121c2 | 109.3 (7) |
C13c1—C12c1—H122c1 | 109.5 (8) | C13c2—C12c2—H122c2 | 109.0 (6) |
H121c1—C12c1—H122c1 | 109.3 (9) | H121c2—C12c2—H122c2 | 109.5 (8) |
C12c1—C13c1—C14c1 | 110.8 (3) | C12c2—C13c2—C14c2 | 110.4 (3) |
C12c1—C13c1—H131c1 | 109.3 (7) | C12c2—C13c2—H131c2 | 108.9 (7) |
C12c1—C13c1—H132c1 | 109.0 (8) | C12c2—C13c2—H132c2 | 109.4 (6) |
C14c1—C13c1—H131c1 | 109.3 (7) | C14c2—C13c2—H131c2 | 109.1 (7) |
C14c1—C13c1—H132c1 | 109.2 (6) | C14c2—C13c2—H132c2 | 109.6 (7) |
H131c1—C13c1—H132c1 | 109.3 (9) | H131c2—C13c2—H132c2 | 109.4 (8) |
C13c1—C14c1—C15c1 | 110.4 (3) | C13c2—C14c2—C15c2 | 110.4 (3) |
C13c1—C14c1—H141c1 | 109.1 (7) | C13c2—C14c2—H141c2 | 109.4 (6) |
C13c1—C14c1—H142c1 | 109.3 (6) | C13c2—C14c2—H142c2 | 109.3 (7) |
C15c1—C14c1—H141c1 | 109.6 (7) | C15c2—C14c2—H141c2 | 109.2 (7) |
C15c1—C14c1—H142c1 | 109.1 (8) | C15c2—C14c2—H142c2 | 109.2 (6) |
H141c1—C14c1—H142c1 | 109.3 (9) | H141c2—C14c2—H142c2 | 109.3 (8) |
C14c1—C15c1—C16c1 | 110.9 (3) | C14c2—C15c2—C16c2 | 110.5 (3) |
C14c1—C15c1—H151c1 | 109.4 (7) | C14c2—C15c2—H151c2 | 109.4 (7) |
C14c1—C15c1—H152c1 | 109.5 (8) | C14c2—C15c2—H152c2 | 109.4 (6) |
C16c1—C15c1—H151c1 | 109.0 (6) | C16c2—C15c2—H151c2 | 109.1 (6) |
C16c1—C15c1—H152c1 | 108.7 (6) | C16c2—C15c2—H152c2 | 109.1 (7) |
H151c1—C15c1—H152c1 | 109.2 (9) | H151c2—C15c2—H152c2 | 109.3 (8) |
C15c1—C16c1—H161c1 | 109.5 (6) | C15c2—C16c2—H161c2 | 109.4 (8) |
C15c1—C16c1—H162c1 | 109.8 (7) | C15c2—C16c2—H162c2 | 109.7 (7) |
C15c1—C16c1—H163c1 | 109.5 (6) | C15c2—C16c2—H163c2 | 109.5 (7) |
H161c1—C16c1—H162c1 | 109.6 (9) | H161c2—C16c2—H162c2 | 109.5 (8) |
H161c1—C16c1—H163c1 | 109.2 (9) | H161c2—C16c2—H163c2 | 109.1 (7) |
H162c1—C16c1—H163c1 | 109.3 (8) | H162c2—C16c2—H163c2 | 109.5 (8) |
(EPP-BPR2-2_1-XPERT-E_publ) 1,2-dipalmitoyl-3-elaidoylglycerol
top
Crystal data top
C53H100O6 | Dx = 0.992 Mg m−3 |
Mr = 833.38 | Melting point: 319 K |
Monoclinic, I2 | Cu Kα radiation, λ = 1.54059 Å |
a = 22.9880 (14) Å | T = 298 K |
b = 5.6407 (5) Å | Particle morphology: powder |
c = 86.265 (7) Å | white |
β = 93.523 (12)° | cylinder, 12 × 0.7 mm |
V = 11164.7 (16) Å3 | Specimen preparation: Prepared at 295 K |
Z = 8 | |
Data collection top
Radiation source: x-ray, sealed X-ray tube | Scan method: continuous |
Specimen mounting: capillary | 2θmin = 0.796°, 2θmax = 44.996°, 2θstep = 0.008° |
Data collection mode: transmission | |
Refinement top
Least-squares matrix: full | Profile function: CW Profile function number 4 with 21 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289.
#1(GU) = 55.470 #2(GV) = -0.025 #3(GW) = 12.201
#4(GP) = 0.000 #5(LX) = 0.014 #6(ptec) = 0.00
#7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00
#10(S/L) = 0.0107 #11(H/L) = 0.0107 #12(eta) = 1.0000
#13(S400 ) = 1.7E-02 #14(S040 ) = 1.2E+01 #15(S004 ) = 1.2E-04
#16(S220 ) = -2.8E-01 #17(S202 ) = 1.2E-02 #18(S022 ) = -2.4E-02
#19(S301 ) = 5.0E-03 #20(S103 ) = 2.7E-04 #21(S121 ) = -1.8E-03
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0 |
Rp = 0.064 | 985 parameters |
Rwp = 0.095 | 1033 restraints |
Rexp = 0.041 | H-atom parameters constrained |
R(F2) = 0.05876 | (Δ/σ)max = 0.29 |
χ2 = 11.560 | Background function: GSAS Background function number 1 with 15 terms.
Shifted Chebyshev function of 1st kind
1: 195.990 2: -136.042 3: 44.0278 4: -112.387
5: 117.216 6: -84.1825 7: 40.6513 8: -61.6180
9: 60.2503 10: -53.1721 11: 24.4678 12: -21.2293
13: 32.3895 14: -16.6997 15: 2.24723 |
5526 data points | |
Crystal data top
C53H100O6 | β = 93.523 (12)° |
Mr = 833.38 | V = 11164.7 (16) Å3 |
Monoclinic, I2 | Z = 8 |
a = 22.9880 (14) Å | Cu Kα radiation, λ = 1.54059 Å |
b = 5.6407 (5) Å | T = 298 K |
c = 86.265 (7) Å | cylinder, 12 × 0.7 mm |
Data collection top
Specimen mounting: capillary | Scan method: continuous |
Data collection mode: transmission | 2θmin = 0.796°, 2θmax = 44.996°, 2θstep = 0.008° |
Refinement top
Rp = 0.064 | 5526 data points |
Rwp = 0.095 | 985 parameters |
Rexp = 0.041 | 1033 restraints |
R(F2) = 0.05876 | H-atom parameters constrained |
χ2 = 11.560 | (Δ/σ)max = 0.29 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
O1a1 | 0.82215 (9) | 0.150 (7) | 0.27411 (3) | 0.0253* | |
C1a1 | 0.76770 (7) | 0.2254 (2) | 0.27509 (4) | 0.0253* | |
C2a1 | 0.73035 (10) | 0.0364 (3) | 0.28161 (2) | 0.0253* | |
O2a1 | 0.75106 (17) | 0.4211 (3) | 0.27163 (9) | 0.0253* | |
C3a1 | 0.72542 (12) | 0.0762 (3) | 0.29891 (2) | 0.0253* | |
C4a1 | 0.74081 (12) | −0.1502 (3) | 0.30780 (2) | 0.0253* | |
C5a1 | 0.73586 (12) | −0.1103 (3) | 0.32509 (2) | 0.0253* | |
C6a1 | 0.75079 (12) | −0.3372 (3) | 0.33398 (2) | 0.0253* | |
C7a1 | 0.74582 (12) | −0.2972 (3) | 0.35128 (2) | 0.0253* | |
C8a1 | 0.76122 (12) | −0.5231 (3) | 0.36022 (2) | 0.0253* | |
C9a1 | 0.75488 (14) | −0.4837 (3) | 0.377226 (19) | 0.0253* | |
C10a1 | 0.77421 (12) | −0.6277 (4) | 0.38846 (2) | 0.0253* | |
C11a1 | 0.74994 (9) | −0.6404 (3) | 0.40419 (2) | 0.0253* | |
C12a1 | 0.78463 (9) | −0.8152 (3) | 0.41449 (2) | 0.0253* | |
C13a1 | 0.75865 (9) | −0.8295 (3) | 0.43026 (2) | 0.0253* | |
C14a1 | 0.79327 (9) | −1.0020 (3) | 0.44076 (2) | 0.0253* | |
C15a1 | 0.76720 (9) | −1.0144 (3) | 0.45653 (2) | 0.0253* | |
C16a1 | 0.80202 (9) | −1.1853 (3) | 0.46710 (2) | 0.0253* | |
C17a1 | 0.77592 (9) | −1.1980 (3) | 0.48285 (2) | 0.0253* | |
C18a1 | 0.81060 (6) | −1.3702 (3) | 0.49336 (3) | 0.0253* | |
C11 | 0.83500 (8) | 0.0171 (3) | 0.26019 (2) | 0.0253* | |
C21 | 0.89530 (7) | −0.0853 (3) | 0.26198 (2) | 0.0253* | |
O1b1 | 0.91380 (18) | −0.1058 (3) | 0.27843 (2) | 0.0253* | |
C1b1 | 0.89763 (10) | −0.3003 (3) | 0.28576 (2) | 0.0253* | |
C2b1 | 0.92838 (10) | −0.3195 (3) | 0.30156 (2) | 0.0253* | |
O2b1 | 0.86260 (14) | −0.4409 (4) | 0.28047 (5) | 0.0253* | |
C3b1 | 0.90805 (10) | −0.5405 (3) | 0.30975 (2) | 0.0253* | |
C4b1 | 0.94060 (10) | −0.5663 (3) | 0.32554 (2) | 0.0253* | |
C5b1 | 0.91074 (10) | −0.7509 (3) | 0.33515 (2) | 0.0253* | |
C6b1 | 0.94335 (10) | −0.7781 (3) | 0.35091 (2) | 0.0253* | |
C7b1 | 0.91328 (9) | −0.9611 (3) | 0.36060 (2) | 0.0253* | |
C8b1 | 0.94617 (10) | −0.9868 (3) | 0.37635 (2) | 0.0253* | |
C9b1 | 0.91669 (9) | −1.1692 (3) | 0.38620 (2) | 0.0253* | |
C10b1 | 0.95040 (10) | −1.1925 (3) | 0.40185 (2) | 0.0253* | |
C11b1 | 0.92185 (10) | −1.3748 (3) | 0.41191 (2) | 0.0253* | |
C12b1 | 0.95618 (10) | −1.3943 (3) | 0.42750 (2) | 0.0253* | |
C13b1 | 0.92843 (10) | −1.5760 (3) | 0.43777 (2) | 0.0253* | |
C14b1 | 0.96323 (10) | −1.5930 (3) | 0.45331 (2) | 0.0253* | |
C15b1 | 0.93575 (10) | −1.7738 (3) | 0.46370 (2) | 0.0253* | |
C16b1 | 0.97070 (8) | −1.7900 (3) | 0.47921 (2) | 0.0253* | |
C31 | 0.93694 (9) | 0.0690 (3) | 0.25383 (3) | 0.0253* | |
O1c1 | 0.90475 (11) | 0.2288 (4) | 0.24310 (2) | 0.0253* | |
C1c1 | 0.92331 (9) | 0.2471 (3) | 0.228846 (19) | 0.0253* | |
C2c1 | 0.89430 (9) | 0.0668 (3) | 0.21819 (2) | 0.0253* | |
O2c1 | 0.95782 (14) | 0.3917 (4) | 0.22495 (5) | 0.0253* | |
C3c1 | 0.92445 (10) | 0.0579 (3) | 0.20300 (2) | 0.0253* | |
C4c1 | 0.89887 (10) | −0.1409 (3) | 0.19283 (2) | 0.0253* | |
C5c1 | 0.92144 (10) | −0.1245 (3) | 0.17667 (2) | 0.0253* | |
C6c1 | 0.89572 (10) | −0.3236 (3) | 0.16654 (2) | 0.0253* | |
C7c1 | 0.91831 (10) | −0.3088 (3) | 0.15038 (2) | 0.0253* | |
C8c1 | 0.89251 (10) | −0.5085 (3) | 0.14032 (2) | 0.0253* | |
C9c1 | 0.91490 (10) | −0.4949 (3) | 0.12413 (2) | 0.0253* | |
C10c1 | 0.88890 (10) | −0.6951 (3) | 0.11415 (2) | 0.0253* | |
C11c1 | 0.91121 (10) | −0.6827 (3) | 0.09795 (2) | 0.0253* | |
C12c1 | 0.88506 (10) | −0.8831 (3) | 0.08801 (2) | 0.0253* | |
C13c1 | 0.90711 (10) | −0.8707 (3) | 0.07178 (2) | 0.0253* | |
C14c1 | 0.88094 (10) | −1.0712 (3) | 0.06184 (2) | 0.0253* | |
C15c1 | 0.90292 (10) | −1.0586 (3) | 0.04560 (2) | 0.0253* | |
C16c1 | 0.87710 (12) | −1.2600 (3) | 0.03568 (3) | 0.0253* | |
H181a1 | 0.8100 (4) | −1.5309 (5) | 0.48847 (8) | 0.0507* | |
H182a1 | 0.85180 (19) | −1.3137 (5) | 0.49490 (10) | 0.0507* | |
H183a1 | 0.7929 (3) | −1.3790 (5) | 0.50365 (5) | 0.0507* | |
H171a1 | 0.73457 (19) | −1.2532 (5) | 0.48147 (10) | 0.0507* | |
H172a1 | 0.7770 (4) | −1.0370 (5) | 0.48772 (8) | 0.0507* | |
H161a1 | 0.84328 (19) | −1.1292 (5) | 0.46850 (10) | 0.0507* | |
H162a1 | 0.8012 (4) | −1.3466 (5) | 0.46228 (8) | 0.0507* | |
H151a1 | 0.72593 (19) | −1.0704 (5) | 0.45515 (10) | 0.0507* | |
H152a1 | 0.7681 (4) | −0.8531 (5) | 0.46135 (8) | 0.0507* | |
H141a1 | 0.83464 (19) | −0.9472 (5) | 0.44214 (10) | 0.0507* | |
H142a1 | 0.7921 (4) | −1.1630 (5) | 0.43589 (8) | 0.0507* | |
H131a1 | 0.71734 (19) | −0.8849 (5) | 0.42885 (10) | 0.0507* | |
H132a1 | 0.7596 (4) | −0.6688 (5) | 0.43516 (8) | 0.0507* | |
H121a1 | 0.82604 (19) | −0.7610 (5) | 0.41586 (10) | 0.0507* | |
H122a1 | 0.7832 (4) | −0.9753 (5) | 0.40950 (8) | 0.0507* | |
H111a1 | 0.70836 (19) | −0.6929 (5) | 0.40303 (10) | 0.0507* | |
H112a1 | 0.7520 (4) | −0.4798 (5) | 0.40910 (8) | 0.0507* | |
H101a1 | 0.8007 (3) | −0.7590 (5) | 0.38557 (8) | 0.0507* | |
H91a1 | 0.7291 (3) | −0.3504 (5) | 0.38017 (8) | 0.0507* | |
H81a1 | 0.8024 (2) | −0.5686 (5) | 0.35851 (9) | 0.0507* | |
H82a1 | 0.7345 (3) | −0.6535 (5) | 0.35645 (9) | 0.0507* | |
H71a1 | 0.7050 (2) | −0.2498 (5) | 0.35321 (9) | 0.0507* | |
H72a1 | 0.7731 (3) | −0.1678 (5) | 0.35489 (9) | 0.0507* | |
H61a1 | 0.7916 (2) | −0.3857 (5) | 0.33205 (9) | 0.0507* | |
H62a1 | 0.7232 (3) | −0.4654 (5) | 0.33033 (9) | 0.0507* | |
H51a1 | 0.6951 (2) | −0.0615 (5) | 0.32703 (9) | 0.0507* | |
H52a1 | 0.7635 (3) | 0.0179 (5) | 0.32874 (9) | 0.0507* | |
H41a1 | 0.7816 (2) | −0.1976 (5) | 0.30586 (9) | 0.0507* | |
H42a1 | 0.7134 (3) | −0.2793 (5) | 0.30417 (9) | 0.0507* | |
H31a1 | 0.7528 (3) | 0.2053 (5) | 0.30254 (9) | 0.0507* | |
H32a1 | 0.6846 (2) | 0.1236 (5) | 0.30085 (9) | 0.0507* | |
H21a1 | 0.6906 (2) | 0.0417 (5) | 0.27622 (8) | 0.0507* | |
H22a1 | 0.7482 (3) | −0.1224 (5) | 0.27992 (10) | 0.0507* | |
H111 | 0.8061 (2) | −0.1143 (5) | 0.25852 (10) | 0.0507* | |
H121 | 0.8322 (4) | 0.1257 (5) | 0.25101 (6) | 0.0507* | |
H161b1 | 1.0116 (2) | −1.8395 (5) | 0.47745 (9) | 0.0507* | |
H162b1 | 0.9712 (4) | −1.6317 (5) | 0.48444 (8) | 0.0507* | |
H163b1 | 0.9524 (3) | −1.9095 (5) | 0.48595 (7) | 0.0507* | |
H151b1 | 0.9352 (4) | −1.9324 (5) | 0.45853 (8) | 0.0507* | |
H152b1 | 0.8949 (2) | −1.7243 (5) | 0.46550 (9) | 0.0507* | |
H141b1 | 0.9639 (4) | −1.4345 (5) | 0.45851 (8) | 0.0507* | |
H142b1 | 1.0041 (2) | −1.6426 (5) | 0.45154 (9) | 0.0507* | |
H131b1 | 0.9279 (4) | −1.7342 (5) | 0.43254 (8) | 0.0507* | |
H132b1 | 0.8876 (2) | −1.5265 (5) | 0.43953 (9) | 0.0507* | |
H121b1 | 0.9568 (4) | −1.2363 (5) | 0.43277 (8) | 0.0507* | |
H122b1 | 0.9970 (2) | −1.4439 (5) | 0.42577 (9) | 0.0507* | |
H111b1 | 0.8810 (2) | −1.3245 (5) | 0.41359 (9) | 0.0507* | |
H112b1 | 0.9213 (4) | −1.5324 (5) | 0.40659 (8) | 0.0507* | |
H101b1 | 0.9912 (2) | −1.2432 (5) | 0.40019 (9) | 0.0507* | |
H102b1 | 0.9512 (4) | −1.0354 (5) | 0.40723 (8) | 0.0507* | |
H91b1 | 0.9158 (4) | −1.3259 (5) | 0.38078 (8) | 0.0507* | |
H92b1 | 0.8759 (2) | −1.1171 (5) | 0.38781 (9) | 0.0507* | |
H81b1 | 0.9469 (4) | −0.8303 (5) | 0.38181 (8) | 0.0507* | |
H82b1 | 0.9870 (2) | −1.0386 (5) | 0.37482 (9) | 0.0507* | |
H71b1 | 0.9125 (4) | −1.1172 (5) | 0.35511 (8) | 0.0507* | |
H72b1 | 0.8724 (2) | −0.9087 (5) | 0.36210 (10) | 0.0507* | |
H61b1 | 0.9442 (4) | −0.6221 (5) | 0.35643 (8) | 0.0507* | |
H62b1 | 0.9842 (2) | −0.8306 (5) | 0.34943 (10) | 0.0507* | |
H51b1 | 0.9103 (4) | −0.9064 (5) | 0.32958 (8) | 0.0507* | |
H52b1 | 0.8698 (2) | −0.6997 (5) | 0.33662 (10) | 0.0507* | |
H41b1 | 0.9816 (2) | −0.6171 (5) | 0.32410 (10) | 0.0507* | |
H42b1 | 0.9409 (4) | −0.4105 (5) | 0.33107 (8) | 0.0507* | |
H31b1 | 0.86532 (19) | −0.5278 (5) | 0.31116 (10) | 0.0507* | |
H32b1 | 0.9156 (4) | −0.6830 (5) | 0.30328 (7) | 0.0507* | |
H21b1 | 0.97138 (19) | −0.3293 (5) | 0.30048 (10) | 0.0507* | |
H22b1 | 0.9195 (4) | −0.1764 (5) | 0.30783 (7) | 0.0507* | |
H211 | 0.8950 (4) | −0.2467 (5) | 0.25719 (8) | 0.0507* | |
H161c1 | 0.8889 (3) | −1.4152 (5) | 0.04051 (8) | 0.0507* | |
H162c1 | 0.83363 (19) | −1.2470 (5) | 0.03498 (10) | 0.0507* | |
H163c1 | 0.8918 (3) | −1.2501 (5) | 0.02503 (5) | 0.0507* | |
H151c1 | 0.94639 (19) | −1.0716 (5) | 0.04625 (10) | 0.0507* | |
H152c1 | 0.8912 (3) | −0.9036 (5) | 0.04073 (8) | 0.0507* | |
H141c1 | 0.83750 (19) | −1.0571 (5) | 0.06119 (10) | 0.0507* | |
H142c1 | 0.8925 (3) | −1.2266 (5) | 0.06669 (8) | 0.0507* | |
H131c1 | 0.95055 (19) | −0.8849 (5) | 0.07245 (10) | 0.0507* | |
H132c1 | 0.8956 (3) | −0.7152 (5) | 0.06693 (8) | 0.0507* | |
H121c1 | 0.84162 (19) | −0.8690 (5) | 0.08735 (10) | 0.0507* | |
H122c1 | 0.8966 (3) | −1.0385 (5) | 0.09286 (8) | 0.0507* | |
H111c1 | 0.8999 (3) | −0.5272 (5) | 0.09309 (8) | 0.0507* | |
H112c1 | 0.95464 (19) | −0.6974 (5) | 0.09866 (10) | 0.0507* | |
H101c1 | 0.9003 (3) | −0.8506 (5) | 0.11900 (8) | 0.0507* | |
H102c1 | 0.84546 (19) | −0.6808 (5) | 0.11343 (10) | 0.0507* | |
H91c1 | 0.9035 (3) | −0.3393 (5) | 0.11930 (8) | 0.0507* | |
H92c1 | 0.95834 (19) | −0.5090 (5) | 0.12485 (10) | 0.0507* | |
H81c1 | 0.84906 (19) | −0.4946 (5) | 0.13959 (10) | 0.0507* | |
H82c1 | 0.9039 (3) | −0.6643 (5) | 0.14514 (8) | 0.0507* | |
H71c1 | 0.96176 (19) | −0.3226 (5) | 0.15113 (10) | 0.0507* | |
H72c1 | 0.9069 (3) | −0.1529 (5) | 0.14558 (8) | 0.0507* | |
H61c1 | 0.85228 (19) | −0.3095 (5) | 0.16578 (10) | 0.0507* | |
H62c1 | 0.9071 (3) | −0.4796 (5) | 0.17132 (8) | 0.0507* | |
H51c1 | 0.96489 (19) | −0.1380 (5) | 0.17742 (10) | 0.0507* | |
H52c1 | 0.9099 (3) | 0.0316 (5) | 0.17193 (8) | 0.0507* | |
H41c1 | 0.85541 (19) | −0.1276 (5) | 0.19208 (10) | 0.0507* | |
H42c1 | 0.9104 (3) | −0.2971 (5) | 0.19757 (8) | 0.0507* | |
H31c1 | 0.9188 (4) | 0.2125 (5) | 0.19744 (8) | 0.0507* | |
H32c1 | 0.96707 (19) | 0.0293 (5) | 0.20525 (10) | 0.0507* | |
H21c1 | 0.8967 (4) | −0.0927 (5) | 0.22326 (8) | 0.0507* | |
H22c1 | 0.85246 (19) | 0.1110 (5) | 0.21603 (10) | 0.0507* | |
H311 | 0.9634 (3) | −0.0330 (5) | 0.24791 (7) | 0.0507* | |
H321 | 0.9607 (3) | 0.1643 (5) | 0.26169 (7) | 0.0507* | |
O1a2 | 0.18954 (10) | 0.7680 (3) | 0.26253 (4) | 0.0253* | |
C1a2 | 0.23039 (9) | 0.9073 (2) | 0.26927 (3) | 0.0253* | |
C2a2 | 0.27411 (9) | 0.7650 (3) | 0.27895 (3) | 0.0253* | |
O2a2 | 0.2324 (3) | 1.1184 (3) | 0.26769 (8) | 0.0253* | |
C3a2 | 0.24458 (11) | 0.5530 (3) | 0.28597 (2) | 0.0253* | |
C4a2 | 0.24367 (12) | 0.5849 (3) | 0.30343 (2) | 0.0253* | |
C5a2 | 0.26073 (12) | 0.3552 (3) | 0.31166 (2) | 0.0253* | |
C6a2 | 0.26044 (12) | 0.3897 (3) | 0.32912 (2) | 0.0253* | |
C7a2 | 0.27643 (12) | 0.1591 (3) | 0.33737 (2) | 0.0253* | |
C8a2 | 0.27802 (8) | 0.1944 (3) | 0.35483 (2) | 0.0253* | |
C9a2 | 0.2636 (2) | −0.0343 (3) | 0.36252 (2) | 0.0253* | |
C10a2 | 0.2602 (3) | −0.0586 (3) | 0.37761 (2) | 0.0253* | |
C11a2 | 0.25554 (12) | −0.2896 (3) | 0.38600 (2) | 0.0253* | |
C12a2 | 0.28272 (8) | −0.2589 (3) | 0.40235 (2) | 0.0253* | |
C13a2 | 0.27452 (12) | −0.4819 (3) | 0.41183 (2) | 0.0253* | |
C14a2 | 0.28999 (8) | −0.4306 (3) | 0.42888 (2) | 0.0253* | |
C15a2 | 0.27888 (12) | −0.6480 (3) | 0.43868 (2) | 0.0253* | |
C16a2 | 0.29054 (13) | −0.5888 (3) | 0.45579 (2) | 0.0253* | |
C17a2 | 0.28315 (13) | −0.8086 (3) | 0.46568 (2) | 0.0253* | |
C18a2 | 0.29526 (13) | −0.7484 (4) | 0.48276 (2) | 0.0253* | |
C12 | 0.14357 (9) | 0.8827 (3) | 0.25278 (3) | 0.0253* | |
C22 | 0.10142 (8) | 0.7003 (3) | 0.24621 (2) | 0.0253* | |
O1b2 | 0.06128 (11) | 0.6318 (3) | 0.25790 (3) | 0.0253* | |
C1b2 | 0.0683 (2) | 0.4171 (3) | 0.264108 (18) | 0.0253* | |
C2b2 | 0.06606 (13) | 0.4265 (3) | 0.28144 (2) | 0.0253* | |
O2b2 | 0.0764 (4) | 0.2400 (4) | 0.25684 (4) | 0.0253* | |
C3b2 | 0.07406 (12) | 0.1793 (3) | 0.28826 (2) | 0.0253* | |
C4b2 | 0.07159 (12) | 0.1900 (3) | 0.30580 (2) | 0.0253* | |
C5b2 | 0.07973 (12) | −0.0562 (3) | 0.31276 (2) | 0.0253* | |
C6b2 | 0.07677 (12) | −0.0423 (3) | 0.33028 (2) | 0.0253* | |
C7b2 | 0.08533 (12) | −0.2865 (3) | 0.33750 (2) | 0.0253* | |
C8b2 | 0.08117 (8) | −0.2683 (3) | 0.35498 (2) | 0.0253* | |
C9b2 | 0.09013 (12) | −0.5103 (3) | 0.36252 (2) | 0.0253* | |
C10b2 | 0.08634 (12) | −0.4867 (3) | 0.37997 (2) | 0.0253* | |
C11b2 | 0.09576 (12) | −0.7256 (3) | 0.38788 (2) | 0.0253* | |
C12b2 | 0.09088 (8) | −0.6968 (3) | 0.40527 (2) | 0.0253* | |
C13b2 | 0.09980 (12) | −0.9337 (3) | 0.41346 (2) | 0.0253* | |
C14b2 | 0.09190 (8) | −0.9037 (3) | 0.43072 (2) | 0.0253* | |
C15b2 | 0.10362 (12) | −1.1374 (3) | 0.43911 (2) | 0.0253* | |
C16b2 | 0.09808 (12) | −1.1055 (4) | 0.45646 (2) | 0.0253* | |
C32 | 0.06795 (9) | 0.7973 (3) | 0.23214 (2) | 0.0253* | |
O1c2 | 0.09355 (10) | 0.7130 (4) | 0.21808 (2) | 0.0253* | |
C1c2 | 0.05699 (8) | 0.6359 (3) | 0.20663 (2) | 0.0253* | |
C2c2 | 0.08339 (9) | 0.4354 (3) | 0.19806 (2) | 0.0253* | |
O2c2 | 0.01178 (11) | 0.7306 (4) | 0.20265 (6) | 0.0253* | |
C3c2 | 0.04745 (9) | 0.3875 (3) | 0.18301 (2) | 0.0253* | |
C4c2 | 0.08384 (9) | 0.2548 (3) | 0.17171 (2) | 0.0253* | |
C5c2 | 0.04707 (9) | 0.2009 (3) | 0.15688 (2) | 0.0253* | |
C6c2 | 0.08284 (9) | 0.0651 (3) | 0.14558 (2) | 0.0253* | |
C7c2 | 0.04558 (9) | 0.0110 (3) | 0.13083 (2) | 0.0253* | |
C8c2 | 0.08110 (9) | −0.1233 (3) | 0.11941 (2) | 0.0253* | |
C9c2 | 0.04347 (9) | −0.1766 (3) | 0.10472 (2) | 0.0253* | |
C10c2 | 0.07865 (9) | −0.3109 (3) | 0.09321 (2) | 0.0253* | |
C11c2 | 0.04071 (9) | −0.3635 (3) | 0.07855 (2) | 0.0253* | |
C12c2 | 0.07551 (9) | −0.4978 (3) | 0.06696 (2) | 0.0253* | |
C13c2 | 0.03737 (9) | −0.5491 (3) | 0.05231 (2) | 0.0253* | |
C14c2 | 0.07200 (9) | −0.6831 (3) | 0.04066 (2) | 0.0253* | |
C15c2 | 0.03383 (9) | −0.7332 (3) | 0.02600 (2) | 0.0253* | |
C16c2 | 0.06853 (7) | −0.8666 (4) | 0.01435 (3) | 0.0253* | |
H181a2 | 0.3361 (2) | −0.6887 (5) | 0.48449 (10) | 0.0507* | |
H182a2 | 0.2674 (3) | −0.6233 (5) | 0.48584 (9) | 0.0507* | |
H183a2 | 0.2902 (3) | −0.8937 (5) | 0.48918 (7) | 0.0507* | |
H171a2 | 0.3111 (3) | −0.9337 (5) | 0.46262 (9) | 0.0507* | |
H172a2 | 0.2424 (2) | −0.8691 (5) | 0.46399 (10) | 0.0507* | |
H161a2 | 0.2624 (3) | −0.4643 (5) | 0.45883 (9) | 0.0507* | |
H162a2 | 0.3312 (2) | −0.5276 (5) | 0.45756 (10) | 0.0507* | |
H151a2 | 0.3053 (3) | −0.7793 (5) | 0.43577 (9) | 0.0507* | |
H152a2 | 0.23741 (19) | −0.6992 (5) | 0.43676 (10) | 0.0507* | |
H141a2 | 0.2655 (3) | −0.2962 (5) | 0.43231 (9) | 0.0507* | |
H142a2 | 0.33208 (19) | −0.3857 (5) | 0.43026 (10) | 0.0507* | |
H131a2 | 0.3005 (3) | −0.6097 (5) | 0.40817 (9) | 0.0507* | |
H132a2 | 0.23300 (19) | −0.5344 (5) | 0.41047 (10) | 0.0507* | |
H121a2 | 0.2642 (3) | −0.1211 (5) | 0.40744 (8) | 0.0507* | |
H122a2 | 0.32533 (19) | −0.2277 (5) | 0.40176 (10) | 0.0507* | |
H111a2 | 0.2774 (3) | −0.4117 (5) | 0.38040 (7) | 0.0507* | |
H112a2 | 0.21384 (19) | −0.3418 (5) | 0.38638 (10) | 0.0507* | |
H101a2 | 0.2550 (7) | 0.0899 (5) | 0.38374 (7) | 0.0507* | |
H91a2 | 0.2664 (6) | −0.1826 (5) | 0.35625 (7) | 0.0507* | |
H81a2 | 0.2488 (2) | 0.3174 (5) | 0.35735 (9) | 0.0507* | |
H82a2 | 0.3178 (2) | 0.2475 (5) | 0.35871 (9) | 0.0507* | |
H71a2 | 0.3166 (2) | 0.1121 (5) | 0.33455 (9) | 0.0507* | |
H72a2 | 0.2482 (3) | 0.0316 (5) | 0.33412 (9) | 0.0507* | |
H61a2 | 0.2205 (2) | 0.4365 (5) | 0.33186 (9) | 0.0507* | |
H62a2 | 0.2889 (3) | 0.5165 (5) | 0.33249 (9) | 0.0507* | |
H51a2 | 0.3010 (2) | 0.3112 (5) | 0.30893 (9) | 0.0507* | |
H52a2 | 0.2329 (3) | 0.2262 (5) | 0.30829 (9) | 0.0507* | |
H41a2 | 0.2031 (2) | 0.6270 (5) | 0.30604 (9) | 0.0507* | |
H42a2 | 0.2710 (3) | 0.7147 (5) | 0.30696 (9) | 0.0507* | |
H31a2 | 0.20366 (19) | 0.5398 (5) | 0.28137 (9) | 0.0507* | |
H32a2 | 0.2665 (3) | 0.4053 (5) | 0.28368 (9) | 0.0507* | |
H21a2 | 0.3054 (2) | 0.7079 (5) | 0.27231 (7) | 0.0507* | |
H22a2 | 0.2918 (3) | 0.8666 (5) | 0.28749 (6) | 0.0507* | |
H112 | 0.1224 (3) | 0.9986 (5) | 0.25917 (7) | 0.0507* | |
H122 | 0.1613 (3) | 0.9685 (5) | 0.24409 (6) | 0.0507* | |
H161b2 | 0.1284 (2) | −0.9913 (5) | 0.46065 (9) | 0.0507* | |
H162b2 | 0.0585 (2) | −1.0425 (5) | 0.45834 (9) | 0.0507* | |
H163b2 | 0.1038 (3) | −1.2618 (5) | 0.46181 (8) | 0.0507* | |
H151b2 | 0.1439 (2) | −1.1926 (5) | 0.43722 (9) | 0.0507* | |
H152b2 | 0.0748 (2) | −1.2585 (5) | 0.43505 (9) | 0.0507* | |
H141b2 | 0.0511 (2) | −0.8516 (5) | 0.43225 (9) | 0.0507* | |
H142b2 | 0.1198 (3) | −0.7809 (5) | 0.43505 (9) | 0.0507* | |
H131b2 | 0.1401 (2) | −0.9931 (5) | 0.41194 (10) | 0.0507* | |
H132b2 | 0.0707 (2) | −1.0506 (5) | 0.40899 (9) | 0.0507* | |
H121b2 | 0.0514 (2) | −0.6336 (5) | 0.40727 (9) | 0.0507* | |
H122b2 | 0.1213 (2) | −0.5826 (5) | 0.40940 (9) | 0.0507* | |
H111b2 | 0.0655 (2) | −0.8401 (5) | 0.38368 (9) | 0.0507* | |
H112b2 | 0.1354 (2) | −0.7868 (5) | 0.38584 (9) | 0.0507* | |
H101b2 | 0.1169 (2) | −0.3732 (5) | 0.38413 (9) | 0.0507* | |
H102b2 | 0.0470 (2) | −0.4246 (5) | 0.38221 (9) | 0.0507* | |
H91b2 | 0.1293 (2) | −0.5737 (5) | 0.36023 (9) | 0.0507* | |
H92b2 | 0.0592 (2) | −0.6215 (5) | 0.35829 (9) | 0.0507* | |
H81b2 | 0.0419 (2) | −0.2060 (5) | 0.35727 (9) | 0.0507* | |
H82b2 | 0.1119 (2) | −0.1573 (5) | 0.35933 (9) | 0.0507* | |
H71b2 | 0.1246 (2) | −0.3491 (5) | 0.33518 (9) | 0.0507* | |
H72b2 | 0.0544 (2) | −0.3962 (5) | 0.33309 (9) | 0.0507* | |
H61b2 | 0.0379 (2) | 0.0211 (5) | 0.33280 (9) | 0.0507* | |
H62b2 | 0.1080 (2) | 0.0664 (5) | 0.33463 (9) | 0.0507* | |
H51b2 | 0.1186 (2) | −0.1204 (5) | 0.31020 (9) | 0.0507* | |
H52b2 | 0.0482 (2) | −0.1633 (5) | 0.30836 (9) | 0.0507* | |
H41b2 | 0.1032 (2) | 0.2965 (5) | 0.31020 (9) | 0.0507* | |
H42b2 | 0.0329 (2) | 0.2543 (5) | 0.30846 (9) | 0.0507* | |
H31b2 | 0.0423 (2) | 0.0733 (5) | 0.28384 (9) | 0.0507* | |
H32b2 | 0.1127 (2) | 0.1148 (5) | 0.28558 (9) | 0.0507* | |
H21b2 | 0.0979 (2) | 0.5321 (5) | 0.28585 (9) | 0.0507* | |
H22b2 | 0.0275 (2) | 0.4911 (5) | 0.28416 (9) | 0.0507* | |
H212 | 0.1237 (3) | 0.5572 (5) | 0.24313 (9) | 0.0507* | |
H161c2 | 0.1023 (2) | −0.7676 (5) | 0.01149 (9) | 0.0507* | |
H162c2 | 0.0832 (3) | −1.0190 (5) | 0.01906 (8) | 0.0507* | |
H163c2 | 0.0429 (3) | −0.9010 (5) | 0.00483 (6) | 0.0507* | |
H151c2 | 0.0197 (3) | −0.5800 (5) | 0.02131 (8) | 0.0507* | |
H152c2 | −0.0004 (2) | −0.8313 (5) | 0.02869 (9) | 0.0507* | |
H141c2 | 0.0861 (3) | −0.8364 (5) | 0.04535 (8) | 0.0507* | |
H142c2 | 0.1062 (2) | −0.5854 (5) | 0.03796 (9) | 0.0507* | |
H131c2 | 0.0231 (3) | −0.3962 (5) | 0.04759 (8) | 0.0507* | |
H132c2 | 0.0032 (2) | −0.6472 (5) | 0.05503 (9) | 0.0507* | |
H121c2 | 0.0896 (3) | −0.6507 (5) | 0.07170 (8) | 0.0507* | |
H122c2 | 0.1097 (2) | −0.4000 (5) | 0.06425 (9) | 0.0507* | |
H111c2 | 0.0066 (2) | −0.4618 (5) | 0.08128 (9) | 0.0507* | |
H112c2 | 0.0264 (3) | −0.2110 (5) | 0.07379 (8) | 0.0507* | |
H101c2 | 0.1128 (2) | −0.2124 (5) | 0.09051 (9) | 0.0507* | |
H102c2 | 0.0929 (3) | −0.4632 (5) | 0.09801 (8) | 0.0507* | |
H91c2 | 0.0094 (2) | −0.2750 (5) | 0.10741 (9) | 0.0507* | |
H92c2 | 0.0292 (3) | −0.0243 (5) | 0.09992 (8) | 0.0507* | |
H81c2 | 0.0953 (3) | −0.2754 (5) | 0.12424 (8) | 0.0507* | |
H82c2 | 0.1152 (2) | −0.0246 (5) | 0.11674 (9) | 0.0507* | |
H71c2 | 0.0313 (3) | 0.1629 (5) | 0.12598 (8) | 0.0507* | |
H72c2 | 0.0114 (2) | −0.0877 (5) | 0.13347 (9) | 0.0507* | |
H61c2 | 0.0969 (3) | −0.0867 (5) | 0.15048 (8) | 0.0507* | |
H62c2 | 0.1171 (2) | 0.1631 (5) | 0.14294 (9) | 0.0507* | |
H51c2 | 0.0333 (3) | 0.3530 (5) | 0.15197 (8) | 0.0507* | |
H52c2 | 0.0126 (2) | 0.1033 (5) | 0.15944 (9) | 0.0507* | |
H41c2 | 0.0981 (3) | 0.1030 (5) | 0.17657 (8) | 0.0507* | |
H42c2 | 0.1179 (2) | 0.3546 (5) | 0.16919 (9) | 0.0507* | |
H31c2 | 0.0127 (2) | 0.2897 (5) | 0.18527 (9) | 0.0507* | |
H32c2 | 0.0342 (3) | 0.5415 (5) | 0.17827 (8) | 0.0507* | |
H21c2 | 0.1241 (2) | 0.4782 (5) | 0.19566 (9) | 0.0507* | |
H22c2 | 0.0842 (4) | 0.2897 (5) | 0.20468 (7) | 0.0507* | |
H312 | 0.0692 (4) | 0.9745 (4) | 0.23241 (10) | 0.0507* | |
H322 | 0.02651 (19) | 0.7433 (5) | 0.23211 (10) | 0.0507* | |
Geometric parameters (Å, º) top
O1a1—C1a1 | 1.330 (13) | O1a2—C1a2 | 1.330 (3) |
O1a1—C11 | 1.46 (2) | O1a2—C12 | 1.461 (3) |
C1a1—O1a1 | 1.330 (13) | C1a2—O1a2 | 1.330 (3) |
C1a1—C2a1 | 1.500 (3) | C1a2—C2a2 | 1.500 (3) |
C1a1—O2a1 | 1.200 (3) | C1a2—O2a2 | 1.200 (2) |
C2a1—C1a1 | 1.500 (3) | C2a2—C1a2 | 1.500 (3) |
C2a1—C3a1 | 1.520 (3) | C2a2—C3a2 | 1.519 (3) |
C2a1—H21a1 | 1.000 (5) | C2a2—H21a2 | 1.000 (6) |
C2a1—H22a1 | 1.000 (4) | C2a2—H22a2 | 1.000 (5) |
O2a1—C1a1 | 1.200 (3) | O2a2—C1a2 | 1.200 (2) |
C3a1—C2a1 | 1.520 (3) | C3a2—C2a2 | 1.519 (3) |
C3a1—C4a1 | 1.520 (2) | C3a2—C4a2 | 1.519 (3) |
C3a1—H31a1 | 1.000 (5) | C3a2—H31a2 | 1.001 (5) |
C3a1—H32a1 | 1.000 (5) | C3a2—H32a2 | 0.999 (5) |
C4a1—C3a1 | 1.520 (2) | C4a2—C3a2 | 1.519 (3) |
C4a1—C5a1 | 1.520 (3) | C4a2—C5a2 | 1.517 (2) |
C4a1—H41a1 | 1.000 (5) | C4a2—H41a2 | 1.002 (6) |
C4a1—H42a1 | 1.000 (5) | C4a2—H42a2 | 0.999 (5) |
C5a1—C4a1 | 1.520 (3) | C5a2—C4a2 | 1.517 (2) |
C5a1—C6a1 | 1.520 (2) | C5a2—C6a2 | 1.519 (3) |
C5a1—H51a1 | 1.000 (5) | C5a2—H51a2 | 1.000 (6) |
C5a1—H52a1 | 1.000 (5) | C5a2—H52a2 | 1.000 (5) |
C6a1—C5a1 | 1.520 (2) | C6a2—C5a2 | 1.519 (3) |
C6a1—C7a1 | 1.520 (3) | C6a2—C7a2 | 1.517 (2) |
C6a1—H61a1 | 1.000 (5) | C6a2—H61a2 | 0.997 (6) |
C6a1—H62a1 | 1.000 (5) | C6a2—H62a2 | 1.001 (5) |
C7a1—C6a1 | 1.520 (3) | C7a2—C6a2 | 1.517 (2) |
C7a1—C8a1 | 1.521 (2) | C7a2—C8a2 | 1.518 (3) |
C7a1—H71a1 | 1.000 (5) | C7a2—H71a2 | 1.005 (6) |
C7a1—H72a1 | 1.000 (5) | C7a2—H72a2 | 0.998 (5) |
C8a1—C7a1 | 1.521 (2) | C8a2—C7a2 | 1.518 (3) |
C8a1—C9a1 | 1.500 (3) | C8a2—C9a2 | 1.497 (3) |
C8a1—H81a1 | 1.000 (5) | C8a2—H81a2 | 0.999 (5) |
C8a1—H82a1 | 1.000 (5) | C8a2—H82a2 | 1.001 (5) |
C9a1—C8a1 | 1.500 (3) | C9a2—C8a2 | 1.497 (3) |
C9a1—C10a1 | 1.320 (3) | C9a2—C10a2 | 1.316 (3) |
C9a1—H91a1 | 1.000 (6) | C9a2—H91a2 | 1.000 (5) |
C10a1—C9a1 | 1.320 (3) | C10a2—C9a2 | 1.316 (3) |
C10a1—C11a1 | 1.500 (3) | C10a2—C11a2 | 1.498 (2) |
C10a1—H101a1 | 1.000 (5) | C10a2—H101a2 | 1.001 (5) |
C11a1—C10a1 | 1.500 (3) | C11a2—C10a2 | 1.498 (2) |
C11a1—C12a1 | 1.520 (3) | C11a2—C12a2 | 1.517 (3) |
C11a1—H111a1 | 1.000 (5) | C11a2—H111a2 | 0.995 (6) |
C11a1—H112a1 | 1.000 (4) | C11a2—H112a2 | 1.005 (5) |
C12a1—C11a1 | 1.520 (3) | C12a2—C11a2 | 1.517 (3) |
C12a1—C13a1 | 1.521 (3) | C12a2—C13a2 | 1.518 (2) |
C12a1—H121a1 | 1.000 (5) | C12a2—H121a2 | 1.001 (5) |
C12a1—H122a1 | 1.000 (4) | C12a2—H122a2 | 0.999 (5) |
C13a1—C12a1 | 1.521 (3) | C13a2—C12a2 | 1.518 (2) |
C13a1—C14a1 | 1.521 (3) | C13a2—C14a2 | 1.520 (3) |
C13a1—H131a1 | 1.000 (5) | C13a2—H131a2 | 1.000 (5) |
C13a1—H132a1 | 1.000 (4) | C13a2—H132a2 | 0.999 (5) |
C14a1—C13a1 | 1.521 (3) | C14a2—C13a2 | 1.520 (3) |
C14a1—C15a1 | 1.521 (3) | C14a2—C15a2 | 1.520 (2) |
C14a1—H141a1 | 1.000 (5) | C14a2—H141a2 | 1.000 (5) |
C14a1—H142a1 | 1.000 (4) | C14a2—H142a2 | 1.000 (5) |
C15a1—C14a1 | 1.521 (3) | C15a2—C14a2 | 1.520 (2) |
C15a1—C16a1 | 1.521 (3) | C15a2—C16a2 | 1.521 (3) |
C15a1—H151a1 | 1.000 (5) | C15a2—H151a2 | 1.000 (5) |
C15a1—H152a1 | 1.000 (4) | C15a2—H152a2 | 1.000 (5) |
C16a1—C15a1 | 1.521 (3) | C16a2—C15a2 | 1.521 (3) |
C16a1—C17a1 | 1.521 (3) | C16a2—C17a2 | 1.520 (2) |
C16a1—H161a1 | 1.000 (5) | C16a2—H161a2 | 1.000 (5) |
C16a1—H162a1 | 1.000 (4) | C16a2—H162a2 | 1.000 (5) |
C17a1—C16a1 | 1.521 (3) | C17a2—C16a2 | 1.520 (2) |
C17a1—C18a1 | 1.520 (3) | C17a2—C18a2 | 1.521 (3) |
C17a1—H171a1 | 1.000 (5) | C17a2—H171a2 | 1.000 (5) |
C17a1—H172a1 | 1.000 (4) | C17a2—H172a2 | 1.000 (5) |
C18a1—C17a1 | 1.520 (3) | C18a2—C17a2 | 1.521 (3) |
C18a1—H181a1 | 1.000 (4) | C18a2—H181a2 | 1.000 (5) |
C18a1—H182a1 | 1.000 (5) | C18a2—H182a2 | 1.000 (5) |
C18a1—H183a1 | 1.000 (6) | C18a2—H183a2 | 1.000 (5) |
C11—O1a1 | 1.46 (2) | C12—O1a2 | 1.461 (3) |
C11—C21 | 1.501 (3) | C12—C22 | 1.501 (3) |
C11—H111 | 1.000 (5) | C12—H112 | 1.000 (6) |
C11—H121 | 1.000 (5) | C12—H122 | 1.000 (6) |
C21—C11 | 1.501 (3) | C22—C12 | 1.501 (3) |
C21—O1b1 | 1.461 (3) | C22—O1b2 | 1.460 (3) |
C21—C31 | 1.500 (3) | C22—C32 | 1.500 (3) |
C21—H211 | 1.000 (4) | C22—H212 | 1.000 (5) |
O1b1—C21 | 1.461 (3) | O1b2—C22 | 1.460 (3) |
O1b1—C1b1 | 1.331 (3) | O1b2—C1b2 | 1.330 (2) |
C1b1—O1b1 | 1.331 (3) | C1b2—O1b2 | 1.330 (2) |
C1b1—C2b1 | 1.501 (3) | C1b2—C2b2 | 1.500 (2) |
C1b1—O2b1 | 1.200 (4) | C1b2—O2b2 | 1.200 (3) |
C2b1—C1b1 | 1.501 (3) | C2b2—C1b2 | 1.500 (2) |
C2b1—C3b1 | 1.520 (3) | C2b2—C3b2 | 1.520 (2) |
C2b1—H21b1 | 1.000 (5) | C2b2—H21b2 | 1.000 (5) |
C2b1—H22b1 | 1.000 (5) | C2b2—H22b2 | 1.000 (6) |
O2b1—C1b1 | 1.200 (4) | O2b2—C1b2 | 1.200 (3) |
C3b1—C2b1 | 1.520 (3) | C3b2—C2b2 | 1.520 (2) |
C3b1—C4b1 | 1.520 (3) | C3b2—C4b2 | 1.520 (3) |
C3b1—H31b1 | 1.000 (5) | C3b2—H31b2 | 1.000 (5) |
C3b1—H32b1 | 1.000 (5) | C3b2—H32b2 | 1.000 (6) |
C4b1—C3b1 | 1.520 (3) | C4b2—C3b2 | 1.520 (3) |
C4b1—C5b1 | 1.520 (3) | C4b2—C5b2 | 1.520 (2) |
C4b1—H41b1 | 1.000 (5) | C4b2—H41b2 | 1.000 (5) |
C4b1—H42b1 | 1.000 (4) | C4b2—H42b2 | 1.000 (6) |
C5b1—C4b1 | 1.520 (3) | C5b2—C4b2 | 1.520 (2) |
C5b1—C6b1 | 1.520 (3) | C5b2—C6b2 | 1.519 (3) |
C5b1—H51b1 | 1.000 (4) | C5b2—H51b2 | 1.000 (6) |
C5b1—H52b1 | 1.000 (5) | C5b2—H52b2 | 1.000 (5) |
C6b1—C5b1 | 1.520 (3) | C6b2—C5b2 | 1.519 (3) |
C6b1—C7b1 | 1.521 (3) | C6b2—C7b2 | 1.520 (2) |
C6b1—H61b1 | 1.000 (4) | C6b2—H61b2 | 1.000 (5) |
C6b1—H62b1 | 1.000 (5) | C6b2—H62b2 | 1.000 (5) |
C7b1—C6b1 | 1.521 (3) | C7b2—C6b2 | 1.520 (2) |
C7b1—C8b1 | 1.520 (3) | C7b2—C8b2 | 1.520 (3) |
C7b1—H71b1 | 1.000 (4) | C7b2—H71b2 | 1.000 (5) |
C7b1—H72b1 | 1.000 (5) | C7b2—H72b2 | 1.000 (5) |
C8b1—C7b1 | 1.520 (3) | C8b2—C7b2 | 1.520 (3) |
C8b1—C9b1 | 1.520 (3) | C8b2—C9b2 | 1.520 (2) |
C8b1—H81b1 | 1.000 (4) | C8b2—H81b2 | 0.999 (5) |
C8b1—H82b1 | 1.000 (5) | C8b2—H82b2 | 1.000 (5) |
C9b1—C8b1 | 1.520 (3) | C9b2—C8b2 | 1.520 (2) |
C9b1—C10b1 | 1.520 (3) | C9b2—C10b2 | 1.520 (3) |
C9b1—H91b1 | 1.000 (4) | C9b2—H91b2 | 1.000 (5) |
C9b1—H92b1 | 1.000 (5) | C9b2—H92b2 | 1.000 (5) |
C10b1—C9b1 | 1.520 (3) | C10b2—C9b2 | 1.520 (3) |
C10b1—C11b1 | 1.520 (3) | C10b2—C11b2 | 1.520 (2) |
C10b1—H101b1 | 1.000 (5) | C10b2—H101b2 | 1.000 (5) |
C10b1—H102b1 | 1.000 (4) | C10b2—H102b2 | 1.000 (5) |
C11b1—C10b1 | 1.520 (3) | C11b2—C10b2 | 1.520 (2) |
C11b1—C12b1 | 1.521 (3) | C11b2—C12b2 | 1.520 (3) |
C11b1—H111b1 | 1.000 (5) | C11b2—H111b2 | 1.000 (5) |
C11b1—H112b1 | 1.000 (4) | C11b2—H112b2 | 1.000 (5) |
C12b1—C11b1 | 1.521 (3) | C12b2—C11b2 | 1.520 (3) |
C12b1—C13b1 | 1.521 (3) | C12b2—C13b2 | 1.520 (2) |
C12b1—H121b1 | 1.000 (4) | C12b2—H121b2 | 1.000 (5) |
C12b1—H122b1 | 1.000 (5) | C12b2—H122b2 | 1.000 (5) |
C13b1—C12b1 | 1.521 (3) | C13b2—C12b2 | 1.520 (2) |
C13b1—C14b1 | 1.521 (3) | C13b2—C14b2 | 1.521 (3) |
C13b1—H131b1 | 1.000 (4) | C13b2—H131b2 | 1.000 (5) |
C13b1—H132b1 | 1.000 (5) | C13b2—H132b2 | 1.000 (5) |
C14b1—C13b1 | 1.521 (3) | C14b2—C13b2 | 1.521 (3) |
C14b1—C15b1 | 1.521 (3) | C14b2—C15b2 | 1.520 (2) |
C14b1—H141b1 | 1.000 (4) | C14b2—H141b2 | 1.000 (5) |
C14b1—H142b1 | 1.000 (5) | C14b2—H142b2 | 1.000 (5) |
C15b1—C14b1 | 1.521 (3) | C15b2—C14b2 | 1.520 (2) |
C15b1—C16b1 | 1.521 (3) | C15b2—C16b2 | 1.520 (3) |
C15b1—H151b1 | 1.000 (4) | C15b2—H151b2 | 1.000 (5) |
C15b1—H152b1 | 1.000 (5) | C15b2—H152b2 | 1.000 (5) |
C16b1—C15b1 | 1.521 (3) | C16b2—C15b2 | 1.520 (3) |
C16b1—H161b1 | 1.000 (5) | C16b2—H161b2 | 1.000 (5) |
C16b1—H162b1 | 1.000 (4) | C16b2—H162b2 | 1.000 (5) |
C16b1—H163b1 | 1.000 (5) | C16b2—H163b2 | 1.000 (4) |
C31—C21 | 1.500 (3) | C32—C22 | 1.500 (3) |
C31—O1c1 | 1.460 (3) | C32—O1c2 | 1.460 (3) |
C31—H311 | 1.000 (6) | C32—H312 | 1.000 (3) |
C31—H321 | 1.000 (5) | C32—H322 | 1.000 (5) |
O1c1—C31 | 1.460 (3) | O1c2—C32 | 1.460 (3) |
O1c1—C1c1 | 1.330 (3) | O1c2—C1c2 | 1.330 (3) |
C1c1—O1c1 | 1.330 (3) | C1c2—O1c2 | 1.330 (3) |
C1c1—C2c1 | 1.500 (3) | C1c2—C2c2 | 1.500 (3) |
C1c1—O2c1 | 1.200 (3) | C1c2—O2c2 | 1.200 (3) |
C2c1—C1c1 | 1.500 (3) | C2c2—C1c2 | 1.500 (3) |
C2c1—C3c1 | 1.520 (3) | C2c2—C3c2 | 1.520 (3) |
C2c1—H21c1 | 1.000 (4) | C2c2—H21c2 | 1.000 (5) |
C2c1—H22c1 | 1.000 (5) | C2c2—H22c2 | 1.000 (4) |
O2c1—C1c1 | 1.200 (3) | O2c2—C1c2 | 1.200 (3) |
C3c1—C2c1 | 1.520 (3) | C3c2—C2c2 | 1.520 (3) |
C3c1—C4c1 | 1.520 (3) | C3c2—C4c2 | 1.520 (3) |
C3c1—H31c1 | 1.000 (4) | C3c2—H31c2 | 1.000 (5) |
C3c1—H32c1 | 1.000 (5) | C3c2—H32c2 | 1.000 (5) |
C4c1—C3c1 | 1.520 (3) | C4c2—C3c2 | 1.520 (3) |
C4c1—C5c1 | 1.520 (3) | C4c2—C5c2 | 1.520 (3) |
C4c1—H41c1 | 1.000 (5) | C4c2—H41c2 | 1.000 (5) |
C4c1—H42c1 | 1.000 (4) | C4c2—H42c2 | 1.000 (5) |
C5c1—C4c1 | 1.520 (3) | C5c2—C4c2 | 1.520 (3) |
C5c1—C6c1 | 1.520 (3) | C5c2—C6c2 | 1.520 (3) |
C5c1—H51c1 | 1.000 (5) | C5c2—H51c2 | 1.000 (5) |
C5c1—H52c1 | 1.000 (4) | C5c2—H52c2 | 1.000 (5) |
C6c1—C5c1 | 1.520 (3) | C6c2—C5c2 | 1.520 (3) |
C6c1—C7c1 | 1.520 (3) | C6c2—C7c2 | 1.520 (3) |
C6c1—H61c1 | 1.000 (5) | C6c2—H61c2 | 1.000 (5) |
C6c1—H62c1 | 1.000 (4) | C6c2—H62c2 | 1.000 (5) |
C7c1—C6c1 | 1.520 (3) | C7c2—C6c2 | 1.520 (3) |
C7c1—C8c1 | 1.520 (3) | C7c2—C8c2 | 1.520 (3) |
C7c1—H71c1 | 1.000 (5) | C7c2—H71c2 | 1.000 (5) |
C7c1—H72c1 | 1.000 (4) | C7c2—H72c2 | 1.000 (5) |
C8c1—C7c1 | 1.520 (3) | C8c2—C7c2 | 1.520 (3) |
C8c1—C9c1 | 1.520 (3) | C8c2—C9c2 | 1.520 (3) |
C8c1—H81c1 | 1.000 (5) | C8c2—H81c2 | 1.000 (5) |
C8c1—H82c1 | 1.000 (4) | C8c2—H82c2 | 1.000 (5) |
C9c1—C8c1 | 1.520 (3) | C9c2—C8c2 | 1.520 (3) |
C9c1—C10c1 | 1.520 (3) | C9c2—C10c2 | 1.520 (3) |
C9c1—H91c1 | 1.000 (4) | C9c2—H91c2 | 1.000 (5) |
C9c1—H92c1 | 1.000 (5) | C9c2—H92c2 | 1.000 (5) |
C10c1—C9c1 | 1.520 (3) | C10c2—C9c2 | 1.520 (3) |
C10c1—C11c1 | 1.520 (3) | C10c2—C11c2 | 1.521 (3) |
C10c1—H101c1 | 1.000 (4) | C10c2—H101c2 | 1.000 (5) |
C10c1—H102c1 | 1.000 (5) | C10c2—H102c2 | 1.000 (5) |
C11c1—C10c1 | 1.520 (3) | C11c2—C10c2 | 1.521 (3) |
C11c1—C12c1 | 1.520 (3) | C11c2—C12c2 | 1.521 (3) |
C11c1—H111c1 | 1.000 (4) | C11c2—H111c2 | 1.000 (5) |
C11c1—H112c1 | 1.000 (5) | C11c2—H112c2 | 1.000 (5) |
C12c1—C11c1 | 1.520 (3) | C12c2—C11c2 | 1.521 (3) |
C12c1—C13c1 | 1.520 (3) | C12c2—C13c2 | 1.521 (3) |
C12c1—H121c1 | 1.000 (5) | C12c2—H121c2 | 1.000 (5) |
C12c1—H122c1 | 1.000 (4) | C12c2—H122c2 | 1.000 (5) |
C13c1—C12c1 | 1.520 (3) | C13c2—C12c2 | 1.521 (3) |
C13c1—C14c1 | 1.520 (3) | C13c2—C14c2 | 1.521 (3) |
C13c1—H131c1 | 1.000 (5) | C13c2—H131c2 | 1.000 (5) |
C13c1—H132c1 | 1.000 (4) | C13c2—H132c2 | 1.000 (5) |
C14c1—C13c1 | 1.520 (3) | C14c2—C13c2 | 1.521 (3) |
C14c1—C15c1 | 1.521 (3) | C14c2—C15c2 | 1.521 (3) |
C14c1—H141c1 | 1.000 (5) | C14c2—H141c2 | 1.000 (5) |
C14c1—H142c1 | 1.000 (4) | C14c2—H142c2 | 1.000 (5) |
C15c1—C14c1 | 1.521 (3) | C15c2—C14c2 | 1.521 (3) |
C15c1—C16c1 | 1.520 (3) | C15c2—C16c2 | 1.520 (3) |
C15c1—H151c1 | 1.000 (5) | C15c2—H151c2 | 1.000 (5) |
C15c1—H152c1 | 1.000 (4) | C15c2—H152c2 | 1.000 (5) |
C16c1—C15c1 | 1.520 (3) | C16c2—C15c2 | 1.520 (3) |
C16c1—H161c1 | 1.000 (5) | C16c2—H161c2 | 1.000 (5) |
C16c1—H162c1 | 1.000 (5) | C16c2—H162c2 | 1.000 (5) |
C16c1—H163c1 | 1.000 (6) | C16c2—H163c2 | 1.000 (6) |
H181a1—C18a1 | 1.000 (4) | H181a2—C18a2 | 1.000 (5) |
H182a1—C18a1 | 1.000 (5) | H182a2—C18a2 | 1.000 (5) |
H183a1—C18a1 | 1.000 (6) | H183a2—C18a2 | 1.000 (5) |
H171a1—C17a1 | 1.000 (5) | H171a2—C17a2 | 1.000 (5) |
H172a1—C17a1 | 1.000 (4) | H172a2—C17a2 | 1.000 (5) |
H161a1—C16a1 | 1.000 (5) | H161a2—C16a2 | 1.000 (5) |
H162a1—C16a1 | 1.000 (4) | H162a2—C16a2 | 1.000 (5) |
H151a1—C15a1 | 1.000 (5) | H151a2—C15a2 | 1.000 (5) |
H152a1—C15a1 | 1.000 (4) | H152a2—C15a2 | 1.000 (5) |
H141a1—C14a1 | 1.000 (5) | H141a2—C14a2 | 1.000 (5) |
H142a1—C14a1 | 1.000 (4) | H142a2—C14a2 | 1.000 (5) |
H131a1—C13a1 | 1.000 (5) | H131a2—C13a2 | 1.000 (5) |
H132a1—C13a1 | 1.000 (4) | H132a2—C13a2 | 0.999 (5) |
H121a1—C12a1 | 1.000 (5) | H121a2—C12a2 | 1.001 (5) |
H122a1—C12a1 | 1.000 (4) | H122a2—C12a2 | 0.999 (5) |
H111a1—C11a1 | 1.000 (5) | H111a2—C11a2 | 0.995 (6) |
H112a1—C11a1 | 1.000 (4) | H112a2—C11a2 | 1.005 (5) |
H101a1—C10a1 | 1.000 (5) | H101a2—C10a2 | 1.001 (5) |
H91a1—C9a1 | 1.000 (6) | H91a2—C9a2 | 1.000 (5) |
H81a1—C8a1 | 1.000 (5) | H81a2—C8a2 | 0.999 (5) |
H82a1—C8a1 | 1.000 (5) | H82a2—C8a2 | 1.001 (5) |
H71a1—C7a1 | 1.000 (5) | H71a2—C7a2 | 1.005 (6) |
H72a1—C7a1 | 1.000 (5) | H72a2—C7a2 | 0.998 (5) |
H61a1—C6a1 | 1.000 (5) | H61a2—C6a2 | 0.997 (6) |
H62a1—C6a1 | 1.000 (5) | H62a2—C6a2 | 1.001 (5) |
H51a1—C5a1 | 1.000 (5) | H51a2—C5a2 | 1.000 (6) |
H52a1—C5a1 | 1.000 (5) | H52a2—C5a2 | 1.000 (5) |
H41a1—C4a1 | 1.000 (5) | H41a2—C4a2 | 1.002 (6) |
H42a1—C4a1 | 1.000 (5) | H42a2—C4a2 | 0.999 (5) |
H31a1—C3a1 | 1.000 (5) | H31a2—C3a2 | 1.001 (5) |
H32a1—C3a1 | 1.000 (5) | H32a2—C3a2 | 0.999 (5) |
H21a1—C2a1 | 1.000 (5) | H21a2—C2a2 | 1.000 (6) |
H22a1—C2a1 | 1.000 (4) | H22a2—C2a2 | 1.000 (5) |
H111—C11 | 1.000 (5) | H112—C12 | 1.000 (6) |
H121—C11 | 1.000 (5) | H122—C12 | 1.000 (6) |
H161b1—C16b1 | 1.000 (5) | H161b2—C16b2 | 1.000 (5) |
H162b1—C16b1 | 1.000 (4) | H162b2—C16b2 | 1.000 (5) |
H163b1—C16b1 | 1.000 (5) | H163b2—C16b2 | 1.000 (4) |
H151b1—C15b1 | 1.000 (4) | H151b2—C15b2 | 1.000 (5) |
H152b1—C15b1 | 1.000 (5) | H152b2—C15b2 | 1.000 (5) |
H141b1—C14b1 | 1.000 (4) | H141b2—C14b2 | 1.000 (5) |
H142b1—C14b1 | 1.000 (5) | H142b2—C14b2 | 1.000 (5) |
H131b1—C13b1 | 1.000 (4) | H131b2—C13b2 | 1.000 (5) |
H132b1—C13b1 | 1.000 (5) | H132b2—C13b2 | 1.000 (5) |
H121b1—C12b1 | 1.000 (4) | H121b2—C12b2 | 1.000 (5) |
H122b1—C12b1 | 1.000 (5) | H122b2—C12b2 | 1.000 (5) |
H111b1—C11b1 | 1.000 (5) | H111b2—C11b2 | 1.000 (5) |
H112b1—C11b1 | 1.000 (4) | H112b2—C11b2 | 1.000 (5) |
H101b1—C10b1 | 1.000 (5) | H101b2—C10b2 | 1.000 (5) |
H102b1—C10b1 | 1.000 (4) | H102b2—C10b2 | 1.000 (5) |
H91b1—C9b1 | 1.000 (4) | H91b2—C9b2 | 1.000 (5) |
H92b1—C9b1 | 1.000 (5) | H92b2—C9b2 | 1.000 (5) |
H81b1—C8b1 | 1.000 (4) | H81b2—C8b2 | 0.999 (5) |
H82b1—C8b1 | 1.000 (5) | H82b2—C8b2 | 1.000 (5) |
H71b1—C7b1 | 1.000 (4) | H71b2—C7b2 | 1.000 (5) |
H72b1—C7b1 | 1.000 (5) | H72b2—C7b2 | 1.000 (5) |
H61b1—C6b1 | 1.000 (4) | H61b2—C6b2 | 1.000 (5) |
H62b1—C6b1 | 1.000 (5) | H62b2—C6b2 | 1.000 (5) |
H51b1—C5b1 | 1.000 (4) | H51b2—C5b2 | 1.000 (6) |
H52b1—C5b1 | 1.000 (5) | H52b2—C5b2 | 1.000 (5) |
H41b1—C4b1 | 1.000 (5) | H41b2—C4b2 | 1.000 (5) |
H42b1—C4b1 | 1.000 (4) | H42b2—C4b2 | 1.000 (6) |
H31b1—C3b1 | 1.000 (5) | H31b2—C3b2 | 1.000 (5) |
H32b1—C3b1 | 1.000 (5) | H32b2—C3b2 | 1.000 (6) |
H21b1—C2b1 | 1.000 (5) | H21b2—C2b2 | 1.000 (5) |
H22b1—C2b1 | 1.000 (5) | H22b2—C2b2 | 1.000 (6) |
H211—C21 | 1.000 (4) | H212—C22 | 1.000 (5) |
H161c1—C16c1 | 1.000 (5) | H161c2—C16c2 | 1.000 (5) |
H162c1—C16c1 | 1.000 (5) | H162c2—C16c2 | 1.000 (5) |
H163c1—C16c1 | 1.000 (6) | H163c2—C16c2 | 1.000 (6) |
H151c1—C15c1 | 1.000 (5) | H151c2—C15c2 | 1.000 (5) |
H152c1—C15c1 | 1.000 (4) | H152c2—C15c2 | 1.000 (5) |
H141c1—C14c1 | 1.000 (5) | H141c2—C14c2 | 1.000 (5) |
H142c1—C14c1 | 1.000 (4) | H142c2—C14c2 | 1.000 (5) |
H131c1—C13c1 | 1.000 (5) | H131c2—C13c2 | 1.000 (5) |
H132c1—C13c1 | 1.000 (4) | H132c2—C13c2 | 1.000 (5) |
H121c1—C12c1 | 1.000 (5) | H121c2—C12c2 | 1.000 (5) |
H122c1—C12c1 | 1.000 (4) | H122c2—C12c2 | 1.000 (5) |
H111c1—C11c1 | 1.000 (4) | H111c2—C11c2 | 1.000 (5) |
H112c1—C11c1 | 1.000 (5) | H112c2—C11c2 | 1.000 (5) |
H101c1—C10c1 | 1.000 (4) | H101c2—C10c2 | 1.000 (5) |
H102c1—C10c1 | 1.000 (5) | H102c2—C10c2 | 1.000 (5) |
H91c1—C9c1 | 1.000 (4) | H91c2—C9c2 | 1.000 (5) |
H92c1—C9c1 | 1.000 (5) | H92c2—C9c2 | 1.000 (5) |
H81c1—C8c1 | 1.000 (5) | H81c2—C8c2 | 1.000 (5) |
H82c1—C8c1 | 1.000 (4) | H82c2—C8c2 | 1.000 (5) |
H71c1—C7c1 | 1.000 (5) | H71c2—C7c2 | 1.000 (5) |
H72c1—C7c1 | 1.000 (4) | H72c2—C7c2 | 1.000 (5) |
H61c1—C6c1 | 1.000 (5) | H61c2—C6c2 | 1.000 (5) |
H62c1—C6c1 | 1.000 (4) | H62c2—C6c2 | 1.000 (5) |
H51c1—C5c1 | 1.000 (5) | H51c2—C5c2 | 1.000 (5) |
H52c1—C5c1 | 1.000 (4) | H52c2—C5c2 | 1.000 (5) |
H41c1—C4c1 | 1.000 (5) | H41c2—C4c2 | 1.000 (5) |
H42c1—C4c1 | 1.000 (4) | H42c2—C4c2 | 1.000 (5) |
H31c1—C3c1 | 1.000 (4) | H31c2—C3c2 | 1.000 (5) |
H32c1—C3c1 | 1.000 (5) | H32c2—C3c2 | 1.000 (5) |
H21c1—C2c1 | 1.000 (4) | H21c2—C2c2 | 1.000 (5) |
H22c1—C2c1 | 1.000 (5) | H22c2—C2c2 | 1.000 (4) |
H311—C31 | 1.000 (6) | H312—C32 | 1.000 (3) |
H321—C31 | 1.000 (5) | H322—C32 | 1.000 (5) |
| | | |
C1a1—O1a1—C11 | 117.1 (6) | C1a2—O1a2—C12 | 117.15 (16) |
O1a1—C1a1—C2a1 | 111.0 (16) | O1a2—C1a2—C2a2 | 110.99 (15) |
O1a1—C1a1—O2a1 | 124.5 (16) | O1a2—C1a2—O2a2 | 124.5 (4) |
C2a1—C1a1—O2a1 | 124.5 (3) | C2a2—C1a2—O2a2 | 124.5 (4) |
C1a1—C2a1—C3a1 | 109.99 (18) | C1a2—C2a2—C3a2 | 110.04 (17) |
C1a1—C2a1—H21a1 | 109.4 (3) | C1a2—C2a2—H21a2 | 109.5 (4) |
C1a1—C2a1—H22a1 | 109.4 (4) | C1a2—C2a2—H22a2 | 109.4 (3) |
C3a1—C2a1—H21a1 | 109.4 (4) | C3a2—C2a2—H21a2 | 109.3 (2) |
C3a1—C2a1—H22a1 | 109.4 (5) | C3a2—C2a2—H22a2 | 109.2 (3) |
H21a1—C2a1—H22a1 | 109.4 (5) | H21a2—C2a2—H22a2 | 109.4 (5) |
C2a1—C3a1—C4a1 | 109.99 (15) | C2a2—C3a2—C4a2 | 109.61 (16) |
C2a1—C3a1—H31a1 | 109.4 (5) | C2a2—C3a2—H31a2 | 109.4 (3) |
C2a1—C3a1—H32a1 | 109.4 (5) | C2a2—C3a2—H32a2 | 109.5 (4) |
C4a1—C3a1—H31a1 | 109.4 (4) | C4a2—C3a2—H31a2 | 109.4 (5) |
C4a1—C3a1—H32a1 | 109.4 (4) | C4a2—C3a2—H32a2 | 109.4 (5) |
H31a1—C3a1—H32a1 | 109.4 (4) | H31a2—C3a2—H32a2 | 109.5 (4) |
C3a1—C4a1—C5a1 | 109.98 (15) | C3a2—C4a2—C5a2 | 110.11 (15) |
C3a1—C4a1—H41a1 | 109.4 (4) | C3a2—C4a2—H41a2 | 108.7 (5) |
C3a1—C4a1—H42a1 | 109.3 (4) | C3a2—C4a2—H42a2 | 110.0 (5) |
C5a1—C4a1—H41a1 | 109.4 (5) | C5a2—C4a2—H41a2 | 108.4 (3) |
C5a1—C4a1—H42a1 | 109.4 (5) | C5a2—C4a2—H42a2 | 110.1 (4) |
H41a1—C4a1—H42a1 | 109.4 (4) | H41a2—C4a2—H42a2 | 109.5 (4) |
C4a1—C5a1—C6a1 | 110.00 (15) | C4a2—C5a2—C6a2 | 109.74 (14) |
C4a1—C5a1—H51a1 | 109.4 (5) | C4a2—C5a2—H51a2 | 108.5 (3) |
C4a1—C5a1—H52a1 | 109.3 (5) | C4a2—C5a2—H52a2 | 110.1 (4) |
C6a1—C5a1—H51a1 | 109.4 (4) | C6a2—C5a2—H51a2 | 109.0 (5) |
C6a1—C5a1—H52a1 | 109.3 (4) | C6a2—C5a2—H52a2 | 109.9 (5) |
H51a1—C5a1—H52a1 | 109.4 (4) | H51a2—C5a2—H52a2 | 109.6 (4) |
C5a1—C6a1—C7a1 | 109.98 (15) | C5a2—C6a2—C7a2 | 109.88 (14) |
C5a1—C6a1—H61a1 | 109.3 (4) | C5a2—C6a2—H61a2 | 109.2 (5) |
C5a1—C6a1—H62a1 | 109.4 (4) | C5a2—C6a2—H62a2 | 109.7 (5) |
C7a1—C6a1—H61a1 | 109.4 (5) | C7a2—C6a2—H61a2 | 108.4 (4) |
C7a1—C6a1—H62a1 | 109.4 (5) | C7a2—C6a2—H62a2 | 109.9 (4) |
H61a1—C6a1—H62a1 | 109.4 (4) | H61a2—C6a2—H62a2 | 109.7 (4) |
C6a1—C7a1—C8a1 | 110.15 (15) | C6a2—C7a2—C8a2 | 110.11 (14) |
C6a1—C7a1—H71a1 | 109.4 (5) | C6a2—C7a2—H71a2 | 108.2 (3) |
C6a1—C7a1—H72a1 | 109.3 (5) | C6a2—C7a2—H72a2 | 110.6 (4) |
C8a1—C7a1—H71a1 | 109.3 (4) | C8a2—C7a2—H71a2 | 108.0 (5) |
C8a1—C7a1—H72a1 | 109.3 (4) | C8a2—C7a2—H72a2 | 110.4 (5) |
H71a1—C7a1—H72a1 | 109.3 (4) | H71a2—C7a2—H72a2 | 109.5 (4) |
C7a1—C8a1—C9a1 | 109.79 (15) | C7a2—C8a2—C9a2 | 109.54 (14) |
C7a1—C8a1—H81a1 | 109.5 (4) | C7a2—C8a2—H81a2 | 109.3 (5) |
C7a1—C8a1—H82a1 | 109.4 (4) | C7a2—C8a2—H82a2 | 109.7 (5) |
C9a1—C8a1—H81a1 | 109.4 (5) | C9a2—C8a2—H81a2 | 109.3 (4) |
C9a1—C8a1—H82a1 | 109.4 (5) | C9a2—C8a2—H82a2 | 109.5 (4) |
H81a1—C8a1—H82a1 | 109.4 (4) | H81a2—C8a2—H82a2 | 109.5 (4) |
C8a1—C9a1—C10a1 | 125.3 (2) | C8a2—C9a2—C10a2 | 123.79 (17) |
C8a1—C9a1—H91a1 | 117.0 (4) | C8a2—C9a2—H91a2 | 117.2 (5) |
C10a1—C9a1—H91a1 | 117.0 (4) | C10a2—C9a2—H91a2 | 117.2 (4) |
C9a1—C10a1—C11a1 | 124.5 (2) | C9a2—C10a2—C11a2 | 125.38 (16) |
C9a1—C10a1—H101a1 | 117.1 (4) | C9a2—C10a2—H101a2 | 116.8 (4) |
C11a1—C10a1—H101a1 | 117.1 (4) | C11a2—C10a2—H101a2 | 117.3 (4) |
C10a1—C11a1—C12a1 | 110.43 (17) | C10a2—C11a2—C12a2 | 108.20 (17) |
C10a1—C11a1—H111a1 | 109.3 (5) | C10a2—C11a2—H111a2 | 108.3 (4) |
C10a1—C11a1—H112a1 | 109.3 (4) | C10a2—C11a2—H112a2 | 111.6 (4) |
C12a1—C11a1—H111a1 | 109.3 (4) | C12a2—C11a2—H111a2 | 109.8 (4) |
C12a1—C11a1—H112a1 | 109.3 (4) | C12a2—C11a2—H112a2 | 110.0 (5) |
H111a1—C11a1—H112a1 | 109.3 (6) | H111a2—C11a2—H112a2 | 109.0 (5) |
C11a1—C12a1—C13a1 | 109.68 (16) | C11a2—C12a2—C13a2 | 110.38 (14) |
C11a1—C12a1—H121a1 | 109.4 (4) | C11a2—C12a2—H121a2 | 109.5 (4) |
C11a1—C12a1—H122a1 | 109.4 (4) | C11a2—C12a2—H122a2 | 108.8 (5) |
C13a1—C12a1—H121a1 | 109.5 (5) | C13a2—C12a2—H121a2 | 109.7 (4) |
C13a1—C12a1—H122a1 | 109.4 (4) | C13a2—C12a2—H122a2 | 109.2 (3) |
H121a1—C12a1—H122a1 | 109.4 (6) | H121a2—C12a2—H122a2 | 109.3 (5) |
C12a1—C13a1—C14a1 | 110.30 (16) | C12a2—C13a2—C14a2 | 109.51 (14) |
C12a1—C13a1—H131a1 | 109.3 (5) | C12a2—C13a2—H131a2 | 109.3 (4) |
C12a1—C13a1—H132a1 | 109.3 (4) | C12a2—C13a2—H132a2 | 109.4 (4) |
C14a1—C13a1—H131a1 | 109.3 (4) | C14a2—C13a2—H131a2 | 109.5 (4) |
C14a1—C13a1—H132a1 | 109.4 (4) | C14a2—C13a2—H132a2 | 109.5 (5) |
H131a1—C13a1—H132a1 | 109.3 (6) | H131a2—C13a2—H132a2 | 109.6 (4) |
C13a1—C14a1—C15a1 | 109.98 (16) | C13a2—C14a2—C15a2 | 110.35 (14) |
C13a1—C14a1—H141a1 | 109.4 (4) | C13a2—C14a2—H141a2 | 109.2 (4) |
C13a1—C14a1—H142a1 | 109.3 (4) | C13a2—C14a2—H142a2 | 109.3 (5) |
C15a1—C14a1—H141a1 | 109.4 (5) | C15a2—C14a2—H141a2 | 109.3 (4) |
C15a1—C14a1—H142a1 | 109.4 (4) | C15a2—C14a2—H142a2 | 109.4 (4) |
H141a1—C14a1—H142a1 | 109.3 (6) | H141a2—C14a2—H142a2 | 109.3 (4) |
C14a1—C15a1—C16a1 | 110.11 (16) | C14a2—C15a2—C16a2 | 109.72 (14) |
C14a1—C15a1—H151a1 | 109.4 (5) | C14a2—C15a2—H151a2 | 109.4 (4) |
C14a1—C15a1—H152a1 | 109.4 (4) | C14a2—C15a2—H152a2 | 109.4 (4) |
C16a1—C15a1—H151a1 | 109.3 (4) | C16a2—C15a2—H151a2 | 109.4 (5) |
C16a1—C15a1—H152a1 | 109.3 (4) | C16a2—C15a2—H152a2 | 109.5 (5) |
H151a1—C15a1—H152a1 | 109.3 (6) | H151a2—C15a2—H152a2 | 109.4 (4) |
C15a1—C16a1—C17a1 | 110.12 (17) | C15a2—C16a2—C17a2 | 110.28 (14) |
C15a1—C16a1—H161a1 | 109.4 (4) | C15a2—C16a2—H161a2 | 109.3 (5) |
C15a1—C16a1—H162a1 | 109.4 (4) | C15a2—C16a2—H162a2 | 109.4 (5) |
C17a1—C16a1—H161a1 | 109.3 (5) | C17a2—C16a2—H161a2 | 109.2 (4) |
C17a1—C16a1—H162a1 | 109.3 (4) | C17a2—C16a2—H162a2 | 109.4 (4) |
H161a1—C16a1—H162a1 | 109.3 (6) | H161a2—C16a2—H162a2 | 109.3 (4) |
C16a1—C17a1—C18a1 | 109.98 (17) | C16a2—C17a2—C18a2 | 109.97 (15) |
C16a1—C17a1—H171a1 | 109.4 (5) | C16a2—C17a2—H171a2 | 109.4 (4) |
C16a1—C17a1—H172a1 | 109.4 (4) | C16a2—C17a2—H172a2 | 109.4 (4) |
C18a1—C17a1—H171a1 | 109.4 (4) | C18a2—C17a2—H171a2 | 109.3 (5) |
C18a1—C17a1—H172a1 | 109.3 (4) | C18a2—C17a2—H172a2 | 109.4 (5) |
H171a1—C17a1—H172a1 | 109.4 (6) | H171a2—C17a2—H172a2 | 109.4 (4) |
C17a1—C18a1—H181a1 | 109.5 (4) | C17a2—C18a2—H181a2 | 109.5 (5) |
C17a1—C18a1—H182a1 | 109.5 (4) | C17a2—C18a2—H182a2 | 109.5 (5) |
C17a1—C18a1—H183a1 | 109.5 (3) | C17a2—C18a2—H183a2 | 109.5 (4) |
H181a1—C18a1—H182a1 | 109.5 (6) | H181a2—C18a2—H182a2 | 109.5 (4) |
H181a1—C18a1—H183a1 | 109.5 (5) | H181a2—C18a2—H183a2 | 109.5 (6) |
H182a1—C18a1—H183a1 | 109.4 (6) | H182a2—C18a2—H183a2 | 109.4 (6) |
O1a1—C11—C21 | 110.1 (4) | O1a2—C12—C22 | 109.96 (14) |
O1a1—C11—H111 | 109.3 (11) | O1a2—C12—H112 | 109.4 (4) |
O1a1—C11—H121 | 109.3 (14) | O1a2—C12—H122 | 109.4 (4) |
C21—C11—H111 | 109.4 (3) | C22—C12—H112 | 109.4 (4) |
C21—C11—H121 | 109.3 (5) | C22—C12—H122 | 109.4 (4) |
H111—C11—H121 | 109.3 (6) | H112—C12—H122 | 109.4 (4) |
C11—C21—O1b1 | 110.1 (2) | C12—C22—O1b2 | 109.95 (16) |
C11—C21—C31 | 109.89 (15) | C12—C22—C32 | 110.04 (15) |
C11—C21—H211 | 108.9 (5) | C12—C22—H212 | 109.0 (4) |
O1b1—C21—C31 | 110.19 (19) | O1b2—C22—C32 | 109.93 (16) |
O1b1—C21—H211 | 108.9 (4) | O1b2—C22—H212 | 109.0 (4) |
C31—C21—H211 | 108.9 (5) | C32—C22—H212 | 108.9 (4) |
C21—O1b1—C1b1 | 117.0 (2) | C22—O1b2—C1b2 | 117.0 (2) |
O1b1—C1b1—C2b1 | 111.17 (19) | O1b2—C1b2—C2b2 | 111.00 (16) |
O1b1—C1b1—O2b1 | 124.4 (3) | O1b2—C1b2—O2b2 | 124.5 (2) |
C2b1—C1b1—O2b1 | 124.4 (2) | C2b2—C1b2—O2b2 | 124.47 (19) |
C1b1—C2b1—C3b1 | 109.88 (16) | C1b2—C2b2—C3b2 | 110.03 (14) |
C1b1—C2b1—H21b1 | 109.4 (5) | C1b2—C2b2—H21b2 | 109.4 (5) |
C1b1—C2b1—H22b1 | 109.4 (4) | C1b2—C2b2—H22b2 | 109.4 (5) |
C3b1—C2b1—H21b1 | 109.4 (3) | C3b2—C2b2—H21b2 | 109.3 (3) |
C3b1—C2b1—H22b1 | 109.4 (4) | C3b2—C2b2—H22b2 | 109.4 (3) |
H21b1—C2b1—H22b1 | 109.4 (6) | H21b2—C2b2—H22b2 | 109.4 (4) |
C2b1—C3b1—C4b1 | 110.25 (16) | C2b2—C3b2—C4b2 | 109.75 (14) |
C2b1—C3b1—H31b1 | 109.3 (3) | C2b2—C3b2—H31b2 | 109.4 (3) |
C2b1—C3b1—H32b1 | 109.3 (4) | C2b2—C3b2—H32b2 | 109.4 (3) |
C4b1—C3b1—H31b1 | 109.3 (5) | C4b2—C3b2—H31b2 | 109.4 (5) |
C4b1—C3b1—H32b1 | 109.3 (4) | C4b2—C3b2—H32b2 | 109.4 (5) |
H31b1—C3b1—H32b1 | 109.4 (6) | H31b2—C3b2—H32b2 | 109.4 (4) |
C3b1—C4b1—C5b1 | 109.88 (17) | C3b2—C4b2—C5b2 | 110.23 (14) |
C3b1—C4b1—H41b1 | 109.4 (5) | C3b2—C4b2—H41b2 | 109.3 (5) |
C3b1—C4b1—H42b1 | 109.4 (4) | C3b2—C4b2—H42b2 | 109.3 (5) |
C5b1—C4b1—H41b1 | 109.4 (3) | C5b2—C4b2—H41b2 | 109.3 (3) |
C5b1—C4b1—H42b1 | 109.4 (4) | C5b2—C4b2—H42b2 | 109.3 (3) |
H41b1—C4b1—H42b1 | 109.4 (6) | H41b2—C4b2—H42b2 | 109.3 (4) |
C4b1—C5b1—C6b1 | 110.04 (16) | C4b2—C5b2—C6b2 | 109.48 (14) |
C4b1—C5b1—H51b1 | 109.4 (4) | C4b2—C5b2—H51b2 | 109.5 (3) |
C4b1—C5b1—H52b1 | 109.4 (3) | C4b2—C5b2—H52b2 | 109.5 (3) |
C6b1—C5b1—H51b1 | 109.3 (4) | C6b2—C5b2—H51b2 | 109.4 (5) |
C6b1—C5b1—H52b1 | 109.4 (5) | C6b2—C5b2—H52b2 | 109.5 (5) |
H51b1—C5b1—H52b1 | 109.4 (6) | H51b2—C5b2—H52b2 | 109.5 (4) |
C5b1—C6b1—C7b1 | 110.16 (16) | C5b2—C6b2—C7b2 | 110.40 (14) |
C5b1—C6b1—H61b1 | 109.3 (4) | C5b2—C6b2—H61b2 | 109.3 (5) |
C5b1—C6b1—H62b1 | 109.3 (5) | C5b2—C6b2—H62b2 | 109.3 (5) |
C7b1—C6b1—H61b1 | 109.4 (4) | C7b2—C6b2—H61b2 | 109.3 (3) |
C7b1—C6b1—H62b1 | 109.3 (3) | C7b2—C6b2—H62b2 | 109.3 (4) |
H61b1—C6b1—H62b1 | 109.3 (6) | H61b2—C6b2—H62b2 | 109.3 (4) |
C6b1—C7b1—C8b1 | 109.74 (16) | C6b2—C7b2—C8b2 | 109.34 (14) |
C6b1—C7b1—H71b1 | 109.4 (4) | C6b2—C7b2—H71b2 | 109.5 (3) |
C6b1—C7b1—H72b1 | 109.4 (3) | C6b2—C7b2—H72b2 | 109.5 (3) |
C8b1—C7b1—H71b1 | 109.4 (4) | C8b2—C7b2—H71b2 | 109.6 (5) |
C8b1—C7b1—H72b1 | 109.4 (5) | C8b2—C7b2—H72b2 | 109.5 (5) |
H71b1—C7b1—H72b1 | 109.4 (6) | H71b2—C7b2—H72b2 | 109.5 (4) |
C7b1—C8b1—C9b1 | 110.47 (16) | C7b2—C8b2—C9b2 | 110.39 (14) |
C7b1—C8b1—H81b1 | 109.3 (4) | C7b2—C8b2—H81b2 | 109.4 (5) |
C7b1—C8b1—H82b1 | 109.3 (5) | C7b2—C8b2—H82b2 | 109.2 (5) |
C9b1—C8b1—H81b1 | 109.2 (4) | C9b2—C8b2—H81b2 | 109.3 (3) |
C9b1—C8b1—H82b1 | 109.3 (3) | C9b2—C8b2—H82b2 | 109.1 (3) |
H81b1—C8b1—H82b1 | 109.3 (6) | H81b2—C8b2—H82b2 | 109.4 (4) |
C8b1—C9b1—C10b1 | 109.55 (16) | C8b2—C9b2—C10b2 | 109.31 (14) |
C8b1—C9b1—H91b1 | 109.5 (4) | C8b2—C9b2—H91b2 | 109.7 (3) |
C8b1—C9b1—H92b1 | 109.4 (3) | C8b2—C9b2—H92b2 | 109.4 (4) |
C10b1—C9b1—H91b1 | 109.5 (4) | C10b2—C9b2—H91b2 | 109.5 (5) |
C10b1—C9b1—H92b1 | 109.4 (5) | C10b2—C9b2—H92b2 | 109.5 (5) |
H91b1—C9b1—H92b1 | 109.5 (6) | H91b2—C9b2—H92b2 | 109.4 (4) |
C9b1—C10b1—C11b1 | 110.55 (16) | C9b2—C10b2—C11b2 | 110.59 (14) |
C9b1—C10b1—H101b1 | 109.2 (5) | C9b2—C10b2—H101b2 | 109.2 (5) |
C9b1—C10b1—H102b1 | 109.2 (4) | C9b2—C10b2—H102b2 | 109.2 (5) |
C11b1—C10b1—H101b1 | 109.3 (3) | C11b2—C10b2—H101b2 | 109.2 (4) |
C11b1—C10b1—H102b1 | 109.3 (4) | C11b2—C10b2—H102b2 | 109.3 (4) |
H101b1—C10b1—H102b1 | 109.3 (6) | H101b2—C10b2—H102b2 | 109.3 (4) |
C10b1—C11b1—C12b1 | 109.57 (16) | C10b2—C11b2—C12b2 | 109.32 (14) |
C10b1—C11b1—H111b1 | 109.4 (3) | C10b2—C11b2—H111b2 | 109.5 (4) |
C10b1—C11b1—H112b1 | 109.4 (4) | C10b2—C11b2—H112b2 | 109.5 (4) |
C12b1—C11b1—H111b1 | 109.5 (5) | C12b2—C11b2—H111b2 | 109.5 (5) |
C12b1—C11b1—H112b1 | 109.5 (4) | C12b2—C11b2—H112b2 | 109.5 (5) |
H111b1—C11b1—H112b1 | 109.4 (6) | H111b2—C11b2—H112b2 | 109.5 (4) |
C11b1—C12b1—C13b1 | 110.52 (16) | C11b2—C12b2—C13b2 | 110.42 (13) |
C11b1—C12b1—H121b1 | 109.2 (4) | C11b2—C12b2—H121b2 | 109.3 (5) |
C11b1—C12b1—H122b1 | 109.2 (5) | C11b2—C12b2—H122b2 | 109.2 (5) |
C13b1—C12b1—H121b1 | 109.3 (4) | C13b2—C12b2—H121b2 | 109.3 (3) |
C13b1—C12b1—H122b1 | 109.3 (3) | C13b2—C12b2—H122b2 | 109.2 (4) |
H121b1—C12b1—H122b1 | 109.3 (6) | H121b2—C12b2—H122b2 | 109.3 (4) |
C12b1—C13b1—C14b1 | 109.85 (16) | C12b2—C13b2—C14b2 | 109.66 (14) |
C12b1—C13b1—H131b1 | 109.4 (4) | C12b2—C13b2—H131b2 | 109.5 (4) |
C12b1—C13b1—H132b1 | 109.4 (3) | C12b2—C13b2—H132b2 | 109.4 (4) |
C14b1—C13b1—H131b1 | 109.4 (4) | C14b2—C13b2—H131b2 | 109.4 (5) |
C14b1—C13b1—H132b1 | 109.4 (5) | C14b2—C13b2—H132b2 | 109.4 (5) |
H131b1—C13b1—H132b1 | 109.4 (6) | H131b2—C13b2—H132b2 | 109.4 (4) |
C13b1—C14b1—C15b1 | 110.29 (16) | C13b2—C14b2—C15b2 | 109.96 (14) |
C13b1—C14b1—H141b1 | 109.3 (4) | C13b2—C14b2—H141b2 | 109.4 (5) |
C13b1—C14b1—H142b1 | 109.3 (5) | C13b2—C14b2—H142b2 | 109.3 (5) |
C15b1—C14b1—H141b1 | 109.3 (4) | C15b2—C14b2—H141b2 | 109.4 (3) |
C15b1—C14b1—H142b1 | 109.3 (3) | C15b2—C14b2—H142b2 | 109.4 (4) |
H141b1—C14b1—H142b1 | 109.3 (6) | H141b2—C14b2—H142b2 | 109.4 (4) |
C14b1—C15b1—C16b1 | 110.05 (16) | C14b2—C15b2—C16b2 | 110.05 (15) |
C14b1—C15b1—H151b1 | 109.4 (4) | C14b2—C15b2—H151b2 | 109.4 (4) |
C14b1—C15b1—H152b1 | 109.4 (3) | C14b2—C15b2—H152b2 | 109.4 (4) |
C16b1—C15b1—H151b1 | 109.3 (4) | C16b2—C15b2—H151b2 | 109.4 (5) |
C16b1—C15b1—H152b1 | 109.3 (5) | C16b2—C15b2—H152b2 | 109.4 (5) |
H151b1—C15b1—H152b1 | 109.4 (6) | H151b2—C15b2—H152b2 | 109.3 (4) |
C15b1—C16b1—H161b1 | 109.5 (5) | C15b2—C16b2—H161b2 | 109.5 (5) |
C15b1—C16b1—H162b1 | 109.5 (4) | C15b2—C16b2—H162b2 | 109.5 (5) |
C15b1—C16b1—H163b1 | 109.5 (4) | C15b2—C16b2—H163b2 | 109.5 (4) |
H161b1—C16b1—H162b1 | 109.5 (6) | H161b2—C16b2—H162b2 | 109.5 (4) |
H161b1—C16b1—H163b1 | 109.4 (5) | H161b2—C16b2—H163b2 | 109.4 (5) |
H162b1—C16b1—H163b1 | 109.4 (5) | H162b2—C16b2—H163b2 | 109.5 (6) |
C21—C31—O1c1 | 110.00 (17) | C22—C32—O1c2 | 109.91 (17) |
C21—C31—H311 | 109.4 (3) | C22—C32—H312 | 109.4 (5) |
C21—C31—H321 | 109.4 (4) | C22—C32—H322 | 109.4 (5) |
O1c1—C31—H311 | 109.4 (4) | O1c2—C32—H312 | 109.4 (5) |
O1c1—C31—H321 | 109.4 (3) | O1c2—C32—H322 | 109.3 (5) |
H311—C31—H321 | 109.4 (5) | H312—C32—H322 | 109.4 (6) |
C31—O1c1—C1c1 | 117.1 (2) | C32—O1c2—C1c2 | 117.03 (19) |
O1c1—C1c1—C2c1 | 110.98 (18) | O1c2—C1c2—C2c2 | 110.87 (17) |
O1c1—C1c1—O2c1 | 124.5 (2) | O1c2—C1c2—O2c2 | 124.3 (3) |
C2c1—C1c1—O2c1 | 124.5 (2) | C2c2—C1c2—O2c2 | 124.4 (3) |
C1c1—C2c1—C3c1 | 109.96 (16) | C1c2—C2c2—C3c2 | 109.88 (16) |
C1c1—C2c1—H21c1 | 109.4 (4) | C1c2—C2c2—H21c2 | 109.4 (3) |
C1c1—C2c1—H22c1 | 109.4 (4) | C1c2—C2c2—H22c2 | 109.4 (4) |
C3c1—C2c1—H21c1 | 109.4 (4) | C3c2—C2c2—H21c2 | 109.4 (5) |
C3c1—C2c1—H22c1 | 109.4 (5) | C3c2—C2c2—H22c2 | 109.4 (4) |
H21c1—C2c1—H22c1 | 109.4 (6) | H21c2—C2c2—H22c2 | 109.4 (6) |
C2c1—C3c1—C4c1 | 109.92 (16) | C2c2—C3c2—C4c2 | 110.11 (16) |
C2c1—C3c1—H31c1 | 109.4 (4) | C2c2—C3c2—H31c2 | 109.3 (5) |
C2c1—C3c1—H32c1 | 109.4 (5) | C2c2—C3c2—H32c2 | 109.3 (4) |
C4c1—C3c1—H31c1 | 109.4 (4) | C4c2—C3c2—H31c2 | 109.3 (4) |
C4c1—C3c1—H32c1 | 109.4 (3) | C4c2—C3c2—H32c2 | 109.4 (4) |
H31c1—C3c1—H32c1 | 109.4 (6) | H31c2—C3c2—H32c2 | 109.4 (5) |
C3c1—C4c1—C5c1 | 110.04 (16) | C3c2—C4c2—C5c2 | 109.81 (16) |
C3c1—C4c1—H41c1 | 109.4 (4) | C3c2—C4c2—H41c2 | 109.4 (4) |
C3c1—C4c1—H42c1 | 109.3 (4) | C3c2—C4c2—H42c2 | 109.4 (4) |
C5c1—C4c1—H41c1 | 109.4 (5) | C5c2—C4c2—H41c2 | 109.4 (4) |
C5c1—C4c1—H42c1 | 109.4 (5) | C5c2—C4c2—H42c2 | 109.4 (5) |
H41c1—C4c1—H42c1 | 109.3 (5) | H41c2—C4c2—H42c2 | 109.4 (5) |
C4c1—C5c1—C6c1 | 109.86 (16) | C4c2—C5c2—C6c2 | 110.23 (16) |
C4c1—C5c1—H51c1 | 109.4 (5) | C4c2—C5c2—H51c2 | 109.3 (4) |
C4c1—C5c1—H52c1 | 109.4 (5) | C4c2—C5c2—H52c2 | 109.3 (5) |
C6c1—C5c1—H51c1 | 109.4 (4) | C6c2—C5c2—H51c2 | 109.3 (4) |
C6c1—C5c1—H52c1 | 109.4 (4) | C6c2—C5c2—H52c2 | 109.3 (4) |
H51c1—C5c1—H52c1 | 109.4 (5) | H51c2—C5c2—H52c2 | 109.3 (5) |
C5c1—C6c1—C7c1 | 110.13 (16) | C5c2—C6c2—C7c2 | 109.80 (16) |
C5c1—C6c1—H61c1 | 109.3 (4) | C5c2—C6c2—H61c2 | 109.4 (4) |
C5c1—C6c1—H62c1 | 109.3 (4) | C5c2—C6c2—H62c2 | 109.4 (4) |
C7c1—C6c1—H61c1 | 109.3 (5) | C7c2—C6c2—H61c2 | 109.4 (4) |
C7c1—C6c1—H62c1 | 109.3 (5) | C7c2—C6c2—H62c2 | 109.4 (5) |
H61c1—C6c1—H62c1 | 109.4 (5) | H61c2—C6c2—H62c2 | 109.4 (5) |
C6c1—C7c1—C8c1 | 109.84 (16) | C6c2—C7c2—C8c2 | 110.19 (16) |
C6c1—C7c1—H71c1 | 109.4 (5) | C6c2—C7c2—H71c2 | 109.3 (4) |
C6c1—C7c1—H72c1 | 109.4 (5) | C6c2—C7c2—H72c2 | 109.4 (5) |
C8c1—C7c1—H71c1 | 109.4 (4) | C8c2—C7c2—H71c2 | 109.3 (4) |
C8c1—C7c1—H72c1 | 109.4 (4) | C8c2—C7c2—H72c2 | 109.3 (4) |
H71c1—C7c1—H72c1 | 109.4 (5) | H71c2—C7c2—H72c2 | 109.3 (5) |
C7c1—C8c1—C9c1 | 110.15 (16) | C7c2—C8c2—C9c2 | 109.78 (16) |
C7c1—C8c1—H81c1 | 109.3 (4) | C7c2—C8c2—H81c2 | 109.4 (4) |
C7c1—C8c1—H82c1 | 109.3 (4) | C7c2—C8c2—H82c2 | 109.4 (4) |
C9c1—C8c1—H81c1 | 109.3 (5) | C9c2—C8c2—H81c2 | 109.4 (4) |
C9c1—C8c1—H82c1 | 109.3 (5) | C9c2—C8c2—H82c2 | 109.4 (5) |
H81c1—C8c1—H82c1 | 109.3 (5) | H81c2—C8c2—H82c2 | 109.4 (5) |
C8c1—C9c1—C10c1 | 109.84 (16) | C8c2—C9c2—C10c2 | 110.16 (16) |
C8c1—C9c1—H91c1 | 109.4 (4) | C8c2—C9c2—H91c2 | 109.3 (5) |
C8c1—C9c1—H92c1 | 109.4 (5) | C8c2—C9c2—H92c2 | 109.3 (4) |
C10c1—C9c1—H91c1 | 109.4 (4) | C10c2—C9c2—H91c2 | 109.3 (4) |
C10c1—C9c1—H92c1 | 109.4 (4) | C10c2—C9c2—H92c2 | 109.4 (4) |
H91c1—C9c1—H92c1 | 109.4 (5) | H91c2—C9c2—H92c2 | 109.3 (5) |
C9c1—C10c1—C11c1 | 110.09 (16) | C9c2—C10c2—C11c2 | 109.84 (16) |
C9c1—C10c1—H101c1 | 109.3 (4) | C9c2—C10c2—H101c2 | 109.4 (4) |
C9c1—C10c1—H102c1 | 109.4 (4) | C9c2—C10c2—H102c2 | 109.4 (4) |
C11c1—C10c1—H101c1 | 109.3 (4) | C11c2—C10c2—H101c2 | 109.4 (5) |
C11c1—C10c1—H102c1 | 109.3 (5) | C11c2—C10c2—H102c2 | 109.4 (4) |
H101c1—C10c1—H102c1 | 109.4 (5) | H101c2—C10c2—H102c2 | 109.4 (5) |
C10c1—C11c1—C12c1 | 109.89 (16) | C10c2—C11c2—C12c2 | 110.27 (16) |
C10c1—C11c1—H111c1 | 109.4 (4) | C10c2—C11c2—H111c2 | 109.3 (5) |
C10c1—C11c1—H112c1 | 109.4 (5) | C10c2—C11c2—H112c2 | 109.3 (4) |
C12c1—C11c1—H111c1 | 109.4 (4) | C12c2—C11c2—H111c2 | 109.3 (4) |
C12c1—C11c1—H112c1 | 109.4 (4) | C12c2—C11c2—H112c2 | 109.3 (4) |
H111c1—C11c1—H112c1 | 109.4 (5) | H111c2—C11c2—H112c2 | 109.3 (5) |
C11c1—C12c1—C13c1 | 110.02 (16) | C11c2—C12c2—C13c2 | 109.98 (16) |
C11c1—C12c1—H121c1 | 109.4 (4) | C11c2—C12c2—H121c2 | 109.3 (4) |
C11c1—C12c1—H122c1 | 109.3 (4) | C11c2—C12c2—H122c2 | 109.4 (4) |
C13c1—C12c1—H121c1 | 109.4 (5) | C13c2—C12c2—H121c2 | 109.4 (4) |
C13c1—C12c1—H122c1 | 109.3 (4) | C13c2—C12c2—H122c2 | 109.4 (5) |
H121c1—C12c1—H122c1 | 109.4 (5) | H121c2—C12c2—H122c2 | 109.4 (5) |
C12c1—C13c1—C14c1 | 110.01 (16) | C12c2—C13c2—C14c2 | 110.19 (16) |
C12c1—C13c1—H131c1 | 109.3 (5) | C12c2—C13c2—H131c2 | 109.4 (4) |
C12c1—C13c1—H132c1 | 109.3 (4) | C12c2—C13c2—H132c2 | 109.3 (5) |
C14c1—C13c1—H131c1 | 109.4 (4) | C14c2—C13c2—H131c2 | 109.3 (4) |
C14c1—C13c1—H132c1 | 109.4 (4) | C14c2—C13c2—H132c2 | 109.3 (4) |
H131c1—C13c1—H132c1 | 109.4 (5) | H131c2—C13c2—H132c2 | 109.3 (5) |
C13c1—C14c1—C15c1 | 110.02 (16) | C13c2—C14c2—C15c2 | 110.06 (16) |
C13c1—C14c1—H141c1 | 109.4 (4) | C13c2—C14c2—H141c2 | 109.4 (5) |
C13c1—C14c1—H142c1 | 109.4 (4) | C13c2—C14c2—H142c2 | 109.4 (4) |
C15c1—C14c1—H141c1 | 109.4 (5) | C15c2—C14c2—H141c2 | 109.3 (4) |
C15c1—C14c1—H142c1 | 109.4 (4) | C15c2—C14c2—H142c2 | 109.3 (5) |
H141c1—C14c1—H142c1 | 109.3 (5) | H141c2—C14c2—H142c2 | 109.4 (5) |
C14c1—C15c1—C16c1 | 110.07 (17) | C14c2—C15c2—C16c2 | 110.02 (16) |
C14c1—C15c1—H151c1 | 109.4 (5) | C14c2—C15c2—H151c2 | 109.4 (4) |
C14c1—C15c1—H152c1 | 109.3 (4) | C14c2—C15c2—H152c2 | 109.4 (5) |
C16c1—C15c1—H151c1 | 109.4 (4) | C16c2—C15c2—H151c2 | 109.3 (4) |
C16c1—C15c1—H152c1 | 109.3 (4) | C16c2—C15c2—H152c2 | 109.3 (4) |
H151c1—C15c1—H152c1 | 109.3 (5) | H151c2—C15c2—H152c2 | 109.3 (5) |
C15c1—C16c1—H161c1 | 109.5 (4) | C15c2—C16c2—H161c2 | 109.5 (4) |
C15c1—C16c1—H162c1 | 109.5 (4) | C15c2—C16c2—H162c2 | 109.5 (5) |
C15c1—C16c1—H163c1 | 109.5 (3) | C15c2—C16c2—H163c2 | 109.5 (3) |
H161c1—C16c1—H162c1 | 109.5 (5) | H161c2—C16c2—H162c2 | 109.5 (5) |
H161c1—C16c1—H163c1 | 109.4 (5) | H161c2—C16c2—H163c2 | 109.4 (6) |
H162c1—C16c1—H163c1 | 109.5 (7) | H162c2—C16c2—H163c2 | 109.4 (4) |
(SPP-BPR2-XPERTPROA1-_publ) 1-steraoyl-2,3-dipalmitoylglycerol
top
Crystal data top
C53H102O6 | Z = 8 |
Mr = 835.39 | Dx = 0.998 Mg m−3 |
Monoclinic, I2 | Melting point: 332 K |
a = 22.7505 (10) Å | Cu Kα radiation, λ = 1.54059 Å |
b = 5.6498 (5) Å | T = 297 K |
c = 86.746 (5) Å | Particle morphology: powder |
β = 93.968 (11)° | white |
V = 11123.2 (12) Å3 | cylinder, 12 × 0.7 mm |
Data collection top
Xpert-Pro diffractometer | Data collection mode: transmission |
Radiation source: Sealed X-ray tube, PANalytical Long Fine Focus Tube | Scan method: continuous |
Specimen mounting: capillary | 2θmin = 0.792°, 2θmax = 39.992°, 2θstep = 0.008° |
Refinement top
Least-squares matrix: full | Profile function: CW Profile function number 4 with 21 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289.
#1(GU) = 0.000 #2(GV) = -0.010 #3(GW) = 9.824
#4(GP) = 0.000 #5(LX) = 1.040 #6(ptec) = 0.00
#7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00
#10(S/L) = 0.0098 #11(H/L) = 0.0106 #12(eta) = 1.0000
#13(S400 ) = 1.8E-02 #14(S040 ) = 1.9E+01 #15(S004 ) = 2.3E-04
#16(S220 ) = -3.3E-01 #17(S202 ) = 1.4E-02 #18(S022 ) = -3.0E-02
#19(S301 ) = -2.6E-03 #20(S103 ) = 1.8E-03 #21(S121 ) = 1.5E-02
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0 |
Rp = 0.060 | 996 parameters |
Rwp = 0.090 | 1059 restraints |
Rexp = 0.034 | H-atom parameters constrained |
R(F2) = 0.03824 | (Δ/σ)max = 0.54 |
χ2 = 7.728 | Background function: GSAS Background function number 1 with 20 terms.
Shifted Chebyshev function of 1st kind
1: 246.414 2: -126.929 3: 1.45434 4: -112.605
5: 98.7351 6: -38.5141 7: -8.97397 8: -52.6816
9: 21.7375 10: 11.6809 11: -39.4854 12: 1.93449
13: -11.5636 14: 47.2554 15: -45.1502 16: 25.4016
17: -15.8902 18: 38.2052 19: -29.9049 20: 7.32424 |
4901 data points | |
Crystal data top
C53H102O6 | β = 93.968 (11)° |
Mr = 835.39 | V = 11123.2 (12) Å3 |
Monoclinic, I2 | Z = 8 |
a = 22.7505 (10) Å | Cu Kα radiation, λ = 1.54059 Å |
b = 5.6498 (5) Å | T = 297 K |
c = 86.746 (5) Å | cylinder, 12 × 0.7 mm |
Data collection top
Xpert-Pro diffractometer | Scan method: continuous |
Specimen mounting: capillary | 2θmin = 0.792°, 2θmax = 39.992°, 2θstep = 0.008° |
Data collection mode: transmission | |
Refinement top
Rp = 0.060 | 4901 data points |
Rwp = 0.090 | 996 parameters |
Rexp = 0.034 | 1059 restraints |
R(F2) = 0.03824 | H-atom parameters constrained |
χ2 = 7.728 | (Δ/σ)max = 0.54 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
O1a1 | 0.78484 (9) | −0.0657 (3) | 0.27119 (2) | 0.0253* | |
C1a1 | 0.74648 (7) | 0.1092 (3) | 0.27266 (2) | 0.0253* | |
C2a1 | 0.70437 (6) | 0.0509 (3) | 0.284668 (14) | 0.0253* | |
O2a1 | 0.74654 (13) | 0.2919 (5) | 0.26562 (4) | 0.0253* | |
C3a1 | 0.73267 (6) | 0.1047 (2) | 0.300658 (15) | 0.0253* | |
C4a1 | 0.74761 (6) | −0.1247 (2) | 0.309181 (14) | 0.0253* | |
C5a1 | 0.73869 (6) | −0.0946 (2) | 0.326255 (14) | 0.0253* | |
C6a1 | 0.75375 (6) | −0.3235 (2) | 0.334826 (14) | 0.0253* | |
C7a1 | 0.74448 (6) | −0.2926 (2) | 0.351884 (14) | 0.0253* | |
C8a1 | 0.75952 (6) | −0.5208 (2) | 0.360552 (14) | 0.0253* | |
C9a1 | 0.74905 (6) | −0.4898 (2) | 0.377548 (14) | 0.0253* | |
C10a1 | 0.76514 (6) | −0.7158 (2) | 0.386371 (14) | 0.0253* | |
C11a1 | 0.75434 (6) | −0.6833 (2) | 0.403338 (14) | 0.0253* | |
C12a1 | 0.77017 (6) | −0.9087 (2) | 0.412270 (14) | 0.0253* | |
C13a1 | 0.75877 (6) | −0.8751 (2) | 0.429204 (14) | 0.0253* | |
C14a1 | 0.77537 (6) | −1.0984 (2) | 0.438297 (14) | 0.0253* | |
C15a1 | 0.76324 (6) | −1.0641 (2) | 0.455191 (14) | 0.0253* | |
C16a1 | 0.78056 (6) | −1.2855 (2) | 0.464397 (14) | 0.0253* | |
C17a1 | 0.76799 (6) | −1.2511 (2) | 0.481250 (14) | 0.0253* | |
C18a1 | 0.78547 (6) | −1.4720 (2) | 0.490473 (16) | 0.0253* | |
C11 | 0.82668 (5) | −0.0385 (3) | 0.259276 (16) | 0.0253* | |
C21 | 0.88446 (6) | −0.1507 (3) | 0.264496 (15) | 0.0253* | |
O1b1 | 0.89527 (14) | −0.1255 (4) | 0.28122 (2) | 0.0253* | |
C1b1 | 0.88186 (8) | −0.3096 (3) | 0.289912 (18) | 0.0253* | |
C2b1 | 0.92474 (6) | −0.3316 (2) | 0.303775 (15) | 0.0253* | |
O2b1 | 0.83856 (14) | −0.4293 (6) | 0.28766 (4) | 0.0253* | |
C3b1 | 0.92105 (6) | −0.5780 (2) | 0.310726 (14) | 0.0253* | |
C4b1 | 0.92487 (6) | −0.5610 (2) | 0.328259 (14) | 0.0253* | |
C5b1 | 0.92581 (6) | −0.8074 (2) | 0.335355 (14) | 0.0253* | |
C6b1 | 0.92755 (6) | −0.7875 (2) | 0.352862 (14) | 0.0253* | |
C7b1 | 0.92915 (6) | −1.0323 (2) | 0.360161 (14) | 0.0253* | |
C8b1 | 0.93104 (6) | −1.0088 (2) | 0.377652 (14) | 0.0253* | |
C9b1 | 0.93303 (6) | −1.2521 (2) | 0.385175 (14) | 0.0253* | |
C10b1 | 0.93443 (6) | −1.2250 (2) | 0.402641 (14) | 0.0253* | |
C11b1 | 0.93666 (6) | −1.4667 (2) | 0.410376 (14) | 0.0253* | |
C12b1 | 0.93777 (6) | −1.4364 (2) | 0.427825 (14) | 0.0253* | |
C13b1 | 0.94085 (6) | −1.6767 (2) | 0.435742 (14) | 0.0253* | |
C14b1 | 0.94219 (6) | −1.6443 (2) | 0.453184 (14) | 0.0253* | |
C15b1 | 0.94622 (6) | −1.8838 (2) | 0.461187 (14) | 0.0253* | |
C16b1 | 0.94731 (6) | −1.8509 (3) | 0.478608 (14) | 0.0253* | |
C31 | 0.93355 (6) | −0.0319 (2) | 0.256746 (17) | 0.0253* | |
O1c1 | 0.91398 (12) | 0.1988 (3) | 0.25073 (2) | 0.0253* | |
C1c1 | 0.92152 (11) | 0.2430 (3) | 0.235931 (16) | 0.0253* | |
C2c1 | 0.90144 (6) | 0.0377 (2) | 0.225969 (14) | 0.0253* | |
O2c1 | 0.9379 (3) | 0.4289 (5) | 0.23109 (3) | 0.0253* | |
C3c1 | 0.92361 (5) | 0.0650 (2) | 0.209935 (14) | 0.0253* | |
C4c1 | 0.90093 (6) | −0.1383 (2) | 0.199725 (14) | 0.0253* | |
C5c1 | 0.92321 (6) | −0.1140 (2) | 0.183686 (14) | 0.0253* | |
C6c1 | 0.90066 (6) | −0.3198 (2) | 0.173667 (14) | 0.0253* | |
C7c1 | 0.92249 (6) | −0.2983 (2) | 0.157559 (14) | 0.0253* | |
C8c1 | 0.89954 (6) | −0.5055 (2) | 0.147725 (14) | 0.0253* | |
C9c1 | 0.92055 (6) | −0.4863 (2) | 0.131525 (14) | 0.0253* | |
C10c1 | 0.89702 (6) | −0.6945 (2) | 0.121859 (14) | 0.0253* | |
C11c1 | 0.91746 (6) | −0.6775 (2) | 0.105593 (14) | 0.0253* | |
C12c1 | 0.89368 (6) | −0.8865 (2) | 0.096038 (14) | 0.0253* | |
C13c1 | 0.91412 (6) | −0.8712 (2) | 0.079756 (14) | 0.0253* | |
C14c1 | 0.88955 (6) | −1.0785 (2) | 0.070168 (14) | 0.0253* | |
C15c1 | 0.90966 (6) | −1.0624 (2) | 0.053846 (14) | 0.0253* | |
C16c1 | 0.88573 (6) | −1.2714 (2) | 0.044308 (16) | 0.0253* | |
H181a1 | 0.76243 (12) | −1.6104 (6) | 0.48615 (3) | 0.0507* | |
H182a1 | 0.8285 (2) | −1.5026 (5) | 0.48981 (3) | 0.0507* | |
H183a1 | 0.77698 (13) | −1.4482 (5) | 0.50152 (5) | 0.0507* | |
H171a1 | 0.7250 (2) | −1.2203 (5) | 0.48197 (3) | 0.0507* | |
H172a1 | 0.79110 (12) | −1.1129 (6) | 0.48558 (3) | 0.0507* | |
H161a1 | 0.8235 (2) | −1.3169 (5) | 0.46368 (3) | 0.0507* | |
H162a1 | 0.75734 (12) | −1.4234 (6) | 0.46006 (3) | 0.0507* | |
H151a1 | 0.7203 (2) | −1.0321 (5) | 0.45598 (3) | 0.0507* | |
H152a1 | 0.78664 (12) | −0.9265 (6) | 0.45950 (3) | 0.0507* | |
H141a1 | 0.8182 (2) | −1.1324 (5) | 0.43751 (3) | 0.0507* | |
H142a1 | 0.75151 (12) | −1.2344 (6) | 0.43393 (3) | 0.0507* | |
H131a1 | 0.7161 (2) | −0.8401 (5) | 0.43010 (3) | 0.0507* | |
H132a1 | 0.78290 (12) | −0.7395 (6) | 0.43352 (3) | 0.0507* | |
H121a1 | 0.8128 (2) | −0.9458 (5) | 0.41137 (3) | 0.0507* | |
H122a1 | 0.74553 (12) | −1.0424 (6) | 0.40789 (3) | 0.0507* | |
H111a1 | 0.7118 (2) | −0.6455 (5) | 0.40433 (3) | 0.0507* | |
H112a1 | 0.77917 (12) | −0.5499 (6) | 0.40769 (3) | 0.0507* | |
H101a1 | 0.8077 (2) | −0.7528 (5) | 0.38536 (3) | 0.0507* | |
H102a1 | 0.74035 (12) | −0.8491 (6) | 0.38201 (3) | 0.0507* | |
H91a1 | 0.7066 (2) | −0.4525 (5) | 0.37861 (3) | 0.0507* | |
H92a1 | 0.77390 (12) | −0.3566 (6) | 0.38191 (3) | 0.0507* | |
H81a1 | 0.8018 (2) | −0.5611 (5) | 0.35949 (3) | 0.0507* | |
H82a1 | 0.73404 (12) | −0.6517 (6) | 0.35612 (3) | 0.0507* | |
H71a1 | 0.7024 (2) | −0.2508 (5) | 0.35313 (3) | 0.0507* | |
H72a1 | 0.77045 (12) | −0.1624 (6) | 0.35621 (3) | 0.0507* | |
H61a1 | 0.7959 (2) | −0.3652 (5) | 0.33356 (3) | 0.0507* | |
H62a1 | 0.72772 (12) | −0.4533 (6) | 0.33048 (3) | 0.0507* | |
H51a1 | 0.6967 (2) | −0.0525 (5) | 0.32757 (3) | 0.0507* | |
H52a1 | 0.76483 (12) | 0.0350 (6) | 0.33058 (3) | 0.0507* | |
H41a1 | 0.7896 (2) | −0.1672 (5) | 0.30786 (3) | 0.0507* | |
H42a1 | 0.72137 (12) | −0.2539 (6) | 0.30484 (3) | 0.0507* | |
H31a1 | 0.76954 (16) | 0.1982 (5) | 0.29966 (3) | 0.0507* | |
H32a1 | 0.70465 (16) | 0.1988 (5) | 0.30660 (3) | 0.0507* | |
H21a1 | 0.66782 (14) | 0.1480 (5) | 0.28282 (3) | 0.0507* | |
H22a1 | 0.69397 (11) | −0.1209 (8) | 0.28399 (3) | 0.0507* | |
H111 | 0.81052 (11) | −0.1166 (5) | 0.24954 (4) | 0.0507* | |
H121 | 0.83290 (11) | 0.1337 (8) | 0.25729 (3) | 0.0507* | |
H161b1 | 0.98312 (14) | −1.7583 (5) | 0.48224 (3) | 0.0507* | |
H162b1 | 0.91119 (17) | −1.7633 (5) | 0.48128 (3) | 0.0507* | |
H163b1 | 0.94837 (11) | −2.0093 (7) | 0.48377 (3) | 0.0507* | |
H151b1 | 0.98309 (18) | −1.9660 (5) | 0.45850 (3) | 0.0507* | |
H152b1 | 0.91131 (13) | −1.9821 (5) | 0.45764 (3) | 0.0507* | |
H141b1 | 0.90543 (18) | −1.5619 (5) | 0.45591 (3) | 0.0507* | |
H142b1 | 0.97720 (14) | −1.5463 (5) | 0.45671 (3) | 0.0507* | |
H131b1 | 0.97734 (18) | −1.7612 (5) | 0.43302 (3) | 0.0507* | |
H132b1 | 0.90550 (13) | −1.7724 (5) | 0.43218 (3) | 0.0507* | |
H121b1 | 0.90121 (17) | −1.3523 (5) | 0.43054 (3) | 0.0507* | |
H122b1 | 0.97301 (14) | −1.3406 (5) | 0.43144 (3) | 0.0507* | |
H111b1 | 0.90107 (14) | −1.5603 (5) | 0.40671 (3) | 0.0507* | |
H112b1 | 0.97297 (17) | −1.5524 (5) | 0.40764 (3) | 0.0507* | |
H101b1 | 0.97006 (14) | −1.1319 (5) | 0.40631 (3) | 0.0507* | |
H102b1 | 0.89824 (17) | −1.1392 (5) | 0.40545 (3) | 0.0507* | |
H91b1 | 0.96917 (17) | −1.3379 (5) | 0.38234 (3) | 0.0507* | |
H92b1 | 0.89726 (14) | −1.3442 (5) | 0.38147 (3) | 0.0507* | |
H81b1 | 0.89508 (17) | −0.9227 (5) | 0.38060 (3) | 0.0507* | |
H82b1 | 0.96692 (14) | −0.9173 (5) | 0.38134 (3) | 0.0507* | |
H71b1 | 0.96501 (17) | −1.1187 (5) | 0.35718 (3) | 0.0507* | |
H72b1 | 0.89311 (14) | −1.1225 (5) | 0.35643 (3) | 0.0507* | |
H61b1 | 0.89167 (17) | −0.7014 (5) | 0.35586 (3) | 0.0507* | |
H62b1 | 0.96351 (14) | −0.6973 (5) | 0.35666 (3) | 0.0507* | |
H51b1 | 0.96150 (17) | −0.8945 (5) | 0.33233 (3) | 0.0507* | |
H52b1 | 0.88958 (14) | −0.8955 (5) | 0.33152 (3) | 0.0507* | |
H41b1 | 0.96171 (14) | −0.4749 (5) | 0.33185 (3) | 0.0507* | |
H42b1 | 0.88994 (17) | −0.4721 (5) | 0.33161 (3) | 0.0507* | |
H31b1 | 0.88278 (14) | −0.6530 (5) | 0.30707 (3) | 0.0507* | |
H32b1 | 0.95437 (16) | −0.6768 (5) | 0.30739 (3) | 0.0507* | |
H21b1 | 0.9656 (2) | −0.3036 (5) | 0.30060 (3) | 0.0507* | |
H22b1 | 0.91516 (12) | −0.2110 (6) | 0.31166 (4) | 0.0507* | |
H211 | 0.88344 (11) | −0.3226 (8) | 0.26173 (3) | 0.0507* | |
H161c1 | 0.90010 (11) | −1.4222 (7) | 0.04928 (3) | 0.0507* | |
H162c1 | 0.84170 (19) | −1.2682 (5) | 0.04373 (3) | 0.0507* | |
H163c1 | 0.89968 (14) | −1.2610 (5) | 0.03364 (5) | 0.0507* | |
H151c1 | 0.95368 (19) | −1.0641 (5) | 0.05425 (3) | 0.0507* | |
H152c1 | 0.89478 (11) | −0.9117 (7) | 0.04895 (3) | 0.0507* | |
H141c1 | 0.84553 (19) | −1.0747 (5) | 0.06977 (3) | 0.0507* | |
H142c1 | 0.90399 (11) | −1.2301 (7) | 0.07502 (3) | 0.0507* | |
H131c1 | 0.95815 (19) | −0.8755 (5) | 0.08021 (3) | 0.0507* | |
H132c1 | 0.89988 (11) | −0.7195 (7) | 0.07487 (3) | 0.0507* | |
H121c1 | 0.84964 (19) | −0.8846 (5) | 0.09557 (3) | 0.0507* | |
H122c1 | 0.90841 (11) | −1.0372 (7) | 0.10098 (3) | 0.0507* | |
H111c1 | 0.90262 (11) | −0.5268 (7) | 0.10069 (3) | 0.0507* | |
H112c1 | 0.96151 (19) | −0.6791 (5) | 0.10606 (3) | 0.0507* | |
H101c1 | 0.91182 (11) | −0.8454 (7) | 0.12674 (3) | 0.0507* | |
H102c1 | 0.85298 (19) | −0.6932 (5) | 0.12138 (3) | 0.0507* | |
H91c1 | 0.90584 (11) | −0.3352 (7) | 0.12666 (3) | 0.0507* | |
H92c1 | 0.96461 (19) | −0.4879 (5) | 0.13208 (3) | 0.0507* | |
H81c1 | 0.85549 (19) | −0.5049 (5) | 0.14713 (3) | 0.0507* | |
H82c1 | 0.91431 (11) | −0.6568 (7) | 0.15256 (3) | 0.0507* | |
H71c1 | 0.96654 (19) | −0.2994 (5) | 0.15826 (3) | 0.0507* | |
H72c1 | 0.90789 (11) | −0.1467 (7) | 0.15273 (3) | 0.0507* | |
H61c1 | 0.85660 (19) | −0.3191 (5) | 0.17293 (3) | 0.0507* | |
H62c1 | 0.91518 (11) | −0.4717 (7) | 0.17845 (3) | 0.0507* | |
H51c1 | 0.96726 (19) | −0.1147 (5) | 0.18448 (3) | 0.0507* | |
H52c1 | 0.90866 (11) | 0.0382 (7) | 0.17894 (3) | 0.0507* | |
H41c1 | 0.85687 (19) | −0.1364 (5) | 0.19892 (3) | 0.0507* | |
H42c1 | 0.91510 (11) | −0.2915 (7) | 0.20440 (3) | 0.0507* | |
H31c1 | 0.90913 (9) | 0.2183 (7) | 0.20533 (3) | 0.0507* | |
H32c1 | 0.96766 (18) | 0.0639 (4) | 0.21071 (3) | 0.0507* | |
H21c1 | 0.91728 (11) | −0.1125 (7) | 0.23073 (3) | 0.0507* | |
H22c1 | 0.85741 (19) | 0.0317 (5) | 0.22514 (3) | 0.0507* | |
H311 | 0.94547 (13) | −0.1331 (5) | 0.24803 (4) | 0.0507* | |
H321 | 0.96803 (12) | −0.0099 (5) | 0.26440 (4) | 0.0507* | |
O1a2 | 0.16481 (9) | 0.6931 (4) | 0.26537 (2) | 0.0253* | |
C1a2 | 0.22173 (9) | 0.7210 (7) | 0.26317 (3) | 0.0253* | |
C2a2 | 0.25960 (10) | 0.6014 (4) | 0.27568 (3) | 0.0253* | |
O2a2 | 0.24031 (11) | 0.8408 (14) | 0.25317 (6) | 0.0253* | |
C3a2 | 0.27075 (9) | 0.7682 (3) | 0.28929 (2) | 0.0253* | |
C4a2 | 0.23523 (7) | 0.6898 (4) | 0.30257 (2) | 0.0253* | |
C5a2 | 0.27110 (7) | 0.5177 (4) | 0.31285 (2) | 0.0253* | |
C6a2 | 0.23666 (7) | 0.4472 (4) | 0.32650 (2) | 0.0253* | |
C7a2 | 0.27318 (7) | 0.2800 (4) | 0.33701 (2) | 0.0253* | |
C8a2 | 0.23826 (7) | 0.2065 (4) | 0.35052 (2) | 0.0253* | |
C9a2 | 0.27478 (7) | 0.0411 (4) | 0.36116 (2) | 0.0253* | |
C10a2 | 0.23991 (7) | −0.0282 (4) | 0.37478 (2) | 0.0253* | |
C11a2 | 0.27607 (7) | −0.1935 (4) | 0.38552 (2) | 0.0253* | |
C12a2 | 0.24063 (7) | −0.2626 (4) | 0.39904 (2) | 0.0253* | |
C13a2 | 0.27637 (7) | −0.4278 (4) | 0.40989 (2) | 0.0253* | |
C14a2 | 0.24051 (7) | −0.4954 (4) | 0.42338 (2) | 0.0253* | |
C15a2 | 0.27655 (7) | −0.6547 (4) | 0.43457 (2) | 0.0253* | |
C16a2 | 0.24063 (7) | −0.7194 (4) | 0.44813 (2) | 0.0253* | |
C17a2 | 0.27631 (7) | −0.8803 (4) | 0.45929 (2) | 0.0253* | |
C18a2 | 0.24041 (9) | −0.9437 (4) | 0.47286 (2) | 0.0253* | |
C12 | 0.12262 (9) | 0.7725 (3) | 0.25299 (2) | 0.0253* | |
C22 | 0.10395 (7) | 0.5672 (3) | 0.242830 (18) | 0.0253* | |
O1b2 | 0.07385 (8) | 0.3910 (5) | 0.25175 (2) | 0.0253* | |
C1b2 | 0.10330 (6) | 0.3057 (4) | 0.264323 (17) | 0.0253* | |
C2b2 | 0.06497 (8) | 0.2974 (3) | 0.27768 (2) | 0.0253* | |
O2b2 | 0.15337 (11) | 0.2376 (11) | 0.26480 (3) | 0.0253* | |
C3b2 | 0.06979 (10) | 0.0561 (3) | 0.28539 (2) | 0.0253* | |
C4b2 | 0.07375 (11) | 0.0852 (3) | 0.302826 (19) | 0.0253* | |
C5b2 | 0.07709 (11) | −0.1559 (3) | 0.310583 (19) | 0.0253* | |
C6b2 | 0.07992 (11) | −0.1254 (3) | 0.328008 (19) | 0.0253* | |
C7b2 | 0.08481 (11) | −0.3652 (3) | 0.335905 (19) | 0.0253* | |
C8b2 | 0.08663 (11) | −0.3324 (3) | 0.353312 (19) | 0.0253* | |
C9b2 | 0.09130 (11) | −0.5711 (3) | 0.361363 (19) | 0.0253* | |
C10b2 | 0.09324 (11) | −0.5360 (3) | 0.37875 (2) | 0.0253* | |
C11b2 | 0.09812 (11) | −0.7736 (3) | 0.386936 (19) | 0.0253* | |
C12b2 | 0.09987 (11) | −0.7365 (3) | 0.404308 (19) | 0.0253* | |
C13b2 | 0.10511 (11) | −0.9733 (3) | 0.412596 (19) | 0.0253* | |
C14b2 | 0.10605 (11) | −0.9353 (3) | 0.429966 (19) | 0.0253* | |
C15b2 | 0.11223 (11) | −1.1715 (3) | 0.438322 (19) | 0.0253* | |
C16b2 | 0.11311 (10) | −1.1331 (4) | 0.45569 (2) | 0.0253* | |
C32 | 0.06388 (7) | 0.6509 (4) | 0.22948 (2) | 0.0253* | |
O1c2 | 0.09613 (9) | 0.6617 (5) | 0.21552 (2) | 0.0253* | |
C1c2 | 0.06654 (9) | 0.6061 (3) | 0.202261 (19) | 0.0253* | |
C2c2 | 0.07853 (9) | 0.3553 (3) | 0.19776 (2) | 0.0253* | |
O2c2 | 0.03373 (19) | 0.7376 (5) | 0.19501 (4) | 0.0253* | |
C3c2 | 0.10646 (8) | 0.3499 (4) | 0.18235 (2) | 0.0253* | |
C4c2 | 0.07305 (8) | 0.1792 (4) | 0.17140 (2) | 0.0253* | |
C5c2 | 0.10135 (8) | 0.1718 (4) | 0.15604 (2) | 0.0253* | |
C6c2 | 0.06830 (8) | −0.0005 (4) | 0.14511 (2) | 0.0253* | |
C7c2 | 0.09691 (8) | −0.0081 (4) | 0.12979 (2) | 0.0253* | |
C8c2 | 0.06390 (8) | −0.1792 (4) | 0.11878 (2) | 0.0253* | |
C9c2 | 0.09287 (8) | −0.1859 (4) | 0.10351 (2) | 0.0253* | |
C10c2 | 0.05999 (8) | −0.3555 (4) | 0.09238 (2) | 0.0253* | |
C11c2 | 0.08932 (8) | −0.3612 (4) | 0.07715 (2) | 0.0253* | |
C12c2 | 0.05662 (8) | −0.5300 (4) | 0.06589 (2) | 0.0253* | |
C13c2 | 0.08623 (8) | −0.5343 (4) | 0.05068 (2) | 0.0253* | |
C14c2 | 0.05329 (8) | −0.7000 (4) | 0.03927 (2) | 0.0253* | |
C15c2 | 0.08352 (8) | −0.7057 (4) | 0.02417 (2) | 0.0253* | |
C16c2 | 0.05157 (9) | −0.8758 (4) | 0.01288 (2) | 0.0253* | |
H181a2 | 0.2316 (2) | −0.7966 (9) | 0.47869 (6) | 0.0507* | |
H182a2 | 0.2027 (2) | −1.0204 (9) | 0.46894 (6) | 0.0507* | |
H183a2 | 0.2634 (2) | −1.0557 (9) | 0.47987 (6) | 0.0507* | |
H171a2 | 0.3132 (2) | −0.7968 (9) | 0.46320 (6) | 0.0507* | |
H172a2 | 0.2869 (2) | −1.0283 (9) | 0.45380 (6) | 0.0507* | |
H161a2 | 0.2039 (2) | −0.8032 (9) | 0.44420 (6) | 0.0507* | |
H162a2 | 0.2299 (2) | −0.5718 (9) | 0.45364 (6) | 0.0507* | |
H151a2 | 0.3132 (2) | −0.5697 (9) | 0.43848 (6) | 0.0507* | |
H152a2 | 0.2875 (2) | −0.8023 (9) | 0.42909 (6) | 0.0507* | |
H141a2 | 0.2041 (2) | −0.5811 (9) | 0.41939 (6) | 0.0507* | |
H142a2 | 0.2291 (2) | −0.3487 (9) | 0.42889 (6) | 0.0507* | |
H131a2 | 0.3134 (2) | −0.3463 (9) | 0.41387 (6) | 0.0507* | |
H132a2 | 0.2867 (2) | −0.5739 (9) | 0.40415 (6) | 0.0507* | |
H121a2 | 0.2037 (2) | −0.3445 (9) | 0.39506 (6) | 0.0507* | |
H122a2 | 0.2302 (2) | −0.1169 (9) | 0.40480 (6) | 0.0507* | |
H111a2 | 0.3131 (2) | −0.1116 (9) | 0.38947 (6) | 0.0507* | |
H112a2 | 0.2864 (2) | −0.3390 (9) | 0.37972 (6) | 0.0507* | |
H101a2 | 0.2028 (2) | −0.1100 (9) | 0.37090 (6) | 0.0507* | |
H102a2 | 0.2298 (2) | 0.1174 (9) | 0.38059 (6) | 0.0507* | |
H91a2 | 0.3119 (2) | 0.1229 (9) | 0.36502 (6) | 0.0507* | |
H92a2 | 0.2848 (2) | −0.1043 (9) | 0.35532 (6) | 0.0507* | |
H81a2 | 0.2015 (2) | 0.1236 (9) | 0.34653 (6) | 0.0507* | |
H82a2 | 0.2276 (2) | 0.3505 (9) | 0.35642 (6) | 0.0507* | |
H71a2 | 0.3102 (2) | 0.3617 (9) | 0.34098 (6) | 0.0507* | |
H72a2 | 0.2835 (2) | 0.1363 (9) | 0.33103 (6) | 0.0507* | |
H61a2 | 0.1994 (2) | 0.3663 (9) | 0.32266 (6) | 0.0507* | |
H62a2 | 0.2269 (2) | 0.5920 (9) | 0.33243 (6) | 0.0507* | |
H51a2 | 0.3089 (2) | 0.5947 (9) | 0.31669 (6) | 0.0507* | |
H52a2 | 0.2799 (2) | 0.3733 (9) | 0.30676 (6) | 0.0507* | |
H41a2 | 0.1983 (2) | 0.6104 (9) | 0.29836 (6) | 0.0507* | |
H42a2 | 0.2249 (2) | 0.8312 (9) | 0.30877 (6) | 0.0507* | |
H31a2 | 0.3136 (2) | 0.7666 (9) | 0.29271 (6) | 0.0507* | |
H32a2 | 0.2588 (2) | 0.9322 (9) | 0.28609 (6) | 0.0507* | |
H21a2 | 0.2392 (2) | 0.4561 (9) | 0.27916 (6) | 0.0507* | |
H22a2 | 0.2981 (2) | 0.5559 (9) | 0.27160 (6) | 0.0507* | |
H112 | 0.0873 (2) | 0.8414 (9) | 0.25759 (6) | 0.0507* | |
H122 | 0.1414 (2) | 0.8960 (9) | 0.24669 (6) | 0.0507* | |
H161b2 | 0.1475 (2) | −1.0314 (9) | 0.45913 (6) | 0.0507* | |
H162b2 | 0.0758 (2) | −1.0533 (9) | 0.45828 (6) | 0.0507* | |
H163b2 | 0.1166 (2) | −1.2893 (9) | 0.46110 (6) | 0.0507* | |
H151b2 | 0.1498 (2) | −1.2493 (9) | 0.43574 (6) | 0.0507* | |
H152b2 | 0.0782 (2) | −1.2755 (9) | 0.43493 (6) | 0.0507* | |
H141b2 | 0.0685 (2) | −0.8574 (9) | 0.43256 (6) | 0.0507* | |
H142b2 | 0.1401 (2) | −0.8314 (9) | 0.43335 (6) | 0.0507* | |
H131b2 | 0.1424 (2) | −1.0533 (9) | 0.41001 (6) | 0.0507* | |
H132b2 | 0.0707 (2) | −1.0751 (9) | 0.40917 (6) | 0.0507* | |
H121b2 | 0.0629 (2) | −0.6556 (9) | 0.40701 (6) | 0.0507* | |
H122b2 | 0.1345 (2) | −0.6354 (9) | 0.40764 (6) | 0.0507* | |
H111b2 | 0.0633 (2) | −0.8735 (9) | 0.38358 (6) | 0.0507* | |
H112b2 | 0.1350 (2) | −0.8551 (9) | 0.38422 (6) | 0.0507* | |
H101b2 | 0.1280 (3) | −0.4356 (11) | 0.38214 (6) | 0.0507* | |
H102b2 | 0.0566 (2) | −0.4536 (12) | 0.38154 (6) | 0.0507* | |
H91b2 | 0.1281 (2) | −0.6529 (9) | 0.35858 (6) | 0.0507* | |
H92b2 | 0.0563 (2) | −0.6701 (9) | 0.35798 (6) | 0.0507* | |
H81b2 | 0.0498 (2) | −0.2509 (9) | 0.35610 (6) | 0.0507* | |
H82b2 | 0.1215 (2) | −0.2334 (9) | 0.35675 (6) | 0.0507* | |
H71b2 | 0.1217 (2) | −0.4458 (9) | 0.33309 (6) | 0.0507* | |
H72b2 | 0.0500 (2) | −0.4644 (9) | 0.33244 (6) | 0.0507* | |
H61b2 | 0.0434 (2) | −0.0438 (9) | 0.33099 (6) | 0.0507* | |
H62b2 | 0.1151 (2) | −0.0273 (9) | 0.33137 (6) | 0.0507* | |
H51b2 | 0.1132 (2) | −0.2408 (9) | 0.30760 (6) | 0.0507* | |
H52b2 | 0.0414 (2) | −0.2503 (9) | 0.30717 (6) | 0.0507* | |
H41b2 | 0.1098 (2) | 0.1785 (9) | 0.30611 (6) | 0.0507* | |
H42b2 | 0.0381 (2) | 0.1712 (9) | 0.30598 (6) | 0.0507* | |
H31b2 | 0.0343 (2) | −0.0404 (9) | 0.28212 (6) | 0.0507* | |
H32b2 | 0.1059 (2) | −0.0262 (9) | 0.28221 (6) | 0.0507* | |
H21b2 | 0.0779 (2) | 0.4223 (9) | 0.28535 (6) | 0.0507* | |
H22b2 | 0.0231 (2) | 0.3267 (9) | 0.27388 (6) | 0.0507* | |
H212 | 0.1397 (2) | 0.4934 (9) | 0.23876 (6) | 0.0507* | |
H161c2 | 0.0528 (2) | −1.0390 (9) | 0.01736 (6) | 0.0507* | |
H162c2 | 0.0097 (2) | −0.8245 (9) | 0.01093 (6) | 0.0507* | |
H163c2 | 0.0713 (3) | −0.8759 (9) | 0.00293 (6) | 0.0507* | |
H151c2 | 0.1252 (2) | −0.7589 (9) | 0.02623 (6) | 0.0507* | |
H152c2 | 0.0830 (2) | −0.5434 (9) | 0.01956 (6) | 0.0507* | |
H141c2 | 0.0119 (2) | −0.6429 (9) | 0.03724 (6) | 0.0507* | |
H142c2 | 0.0529 (2) | −0.8631 (9) | 0.04374 (6) | 0.0507* | |
H131c2 | 0.1278 (2) | −0.5902 (9) | 0.05259 (6) | 0.0507* | |
H132c2 | 0.0862 (2) | −0.3709 (9) | 0.04624 (6) | 0.0507* | |
H121c2 | 0.0149 (2) | −0.4760 (9) | 0.06396 (6) | 0.0507* | |
H122c2 | 0.0572 (2) | −0.6928 (9) | 0.07042 (6) | 0.0507* | |
H111c2 | 0.0889 (2) | −0.1985 (9) | 0.07260 (6) | 0.0507* | |
H112c2 | 0.1310 (2) | −0.4154 (9) | 0.07907 (6) | 0.0507* | |
H101c2 | 0.0606 (2) | −0.5178 (9) | 0.09698 (6) | 0.0507* | |
H102c2 | 0.0183 (2) | −0.3016 (9) | 0.09049 (6) | 0.0507* | |
H91c2 | 0.0923 (2) | −0.0236 (9) | 0.09890 (6) | 0.0507* | |
H92c2 | 0.1346 (2) | −0.2398 (9) | 0.10538 (6) | 0.0507* | |
H81c2 | 0.0221 (2) | −0.1259 (9) | 0.11693 (6) | 0.0507* | |
H82c2 | 0.0648 (2) | −0.3411 (9) | 0.12344 (6) | 0.0507* | |
H71c2 | 0.1387 (2) | −0.0614 (9) | 0.13161 (6) | 0.0507* | |
H72c2 | 0.0960 (2) | 0.1537 (9) | 0.12512 (6) | 0.0507* | |
H61c2 | 0.0264 (2) | 0.0522 (9) | 0.14330 (6) | 0.0507* | |
H62c2 | 0.0694 (2) | −0.1621 (9) | 0.14983 (6) | 0.0507* | |
H51c2 | 0.1433 (2) | 0.1196 (9) | 0.15780 (6) | 0.0507* | |
H52c2 | 0.1001 (2) | 0.3335 (9) | 0.15133 (6) | 0.0507* | |
H41c2 | 0.0312 (2) | 0.2328 (9) | 0.16965 (6) | 0.0507* | |
H42c2 | 0.0740 (2) | 0.0173 (9) | 0.17607 (6) | 0.0507* | |
H31c2 | 0.1052 (2) | 0.5122 (9) | 0.17773 (6) | 0.0507* | |
H32c2 | 0.1484 (2) | 0.2973 (9) | 0.18401 (6) | 0.0507* | |
H21c2 | 0.1060 (2) | 0.2807 (9) | 0.20586 (6) | 0.0507* | |
H22c2 | 0.0407 (2) | 0.2648 (9) | 0.19686 (6) | 0.0507* | |
H312 | 0.0486 (2) | 0.8119 (9) | 0.23181 (6) | 0.0507* | |
H322 | 0.0301 (2) | 0.5385 (9) | 0.22781 (6) | 0.0507* | |
Geometric parameters (Å, º) top
O1a1—C1a1 | 1.330 (3) | O1a2—C1a2 | 1.331 (4) |
O1a1—C11 | 1.461 (3) | O1a2—C12 | 1.461 (3) |
C1a1—O1a1 | 1.330 (3) | C1a2—O1a2 | 1.331 (4) |
C1a1—C2a1 | 1.500 (2) | C1a2—C2a2 | 1.499 (4) |
C1a1—O2a1 | 1.200 (3) | C1a2—O2a2 | 1.203 (8) |
C2a1—C1a1 | 1.500 (2) | C2a2—C1a2 | 1.499 (4) |
C2a1—C3a1 | 1.5190 (18) | C2a2—C3a2 | 1.518 (3) |
C2a1—H21a1 | 1.000 (3) | C2a2—H21a2 | 1.000 (6) |
C2a1—H22a1 | 1.000 (5) | C2a2—H22a2 | 1.000 (6) |
O2a1—C1a1 | 1.200 (3) | O2a2—C1a2 | 1.203 (8) |
C3a1—C2a1 | 1.5190 (18) | C3a2—C2a2 | 1.518 (3) |
C3a1—C4a1 | 1.5192 (18) | C3a2—C4a2 | 1.518 (3) |
C3a1—H31a1 | 1.000 (4) | C3a2—H31a2 | 1.000 (5) |
C3a1—H32a1 | 1.000 (4) | C3a2—H32a2 | 1.000 (5) |
C4a1—C3a1 | 1.5192 (18) | C4a2—C3a2 | 1.518 (3) |
C4a1—C5a1 | 1.5184 (18) | C4a2—C5a2 | 1.518 (3) |
C4a1—H41a1 | 1.000 (5) | C4a2—H41a2 | 1.000 (5) |
C4a1—H42a1 | 1.000 (3) | C4a2—H42a2 | 1.000 (6) |
C5a1—C4a1 | 1.5184 (18) | C5a2—C4a2 | 1.518 (3) |
C5a1—C6a1 | 1.5190 (18) | C5a2—C6a2 | 1.518 (3) |
C5a1—H51a1 | 1.000 (5) | C5a2—H51a2 | 1.000 (5) |
C5a1—H52a1 | 1.000 (3) | C5a2—H52a2 | 1.000 (5) |
C6a1—C5a1 | 1.5190 (18) | C6a2—C5a2 | 1.518 (3) |
C6a1—C7a1 | 1.5191 (18) | C6a2—C7a2 | 1.519 (3) |
C6a1—H61a1 | 1.000 (5) | C6a2—H61a2 | 1.000 (5) |
C6a1—H62a1 | 1.000 (3) | C6a2—H62a2 | 1.000 (6) |
C7a1—C6a1 | 1.5191 (18) | C7a2—C6a2 | 1.519 (3) |
C7a1—C8a1 | 1.5197 (18) | C7a2—C8a2 | 1.519 (3) |
C7a1—H71a1 | 1.000 (5) | C7a2—H71a2 | 1.000 (5) |
C7a1—H72a1 | 1.000 (3) | C7a2—H72a2 | 1.000 (6) |
C8a1—C7a1 | 1.5197 (18) | C8a2—C7a2 | 1.519 (3) |
C8a1—C9a1 | 1.5198 (18) | C8a2—C9a2 | 1.520 (3) |
C8a1—H81a1 | 1.000 (5) | C8a2—H81a2 | 1.000 (5) |
C8a1—H82a1 | 1.000 (3) | C8a2—H82a2 | 1.000 (6) |
C9a1—C8a1 | 1.5198 (18) | C9a2—C8a2 | 1.520 (3) |
C9a1—C10a1 | 1.5199 (18) | C9a2—C10a2 | 1.519 (3) |
C9a1—H91a1 | 1.000 (5) | C9a2—H91a2 | 1.000 (5) |
C9a1—H92a1 | 1.000 (3) | C9a2—H92a2 | 1.000 (6) |
C10a1—C9a1 | 1.5199 (18) | C10a2—C9a2 | 1.519 (3) |
C10a1—C11a1 | 1.5199 (18) | C10a2—C11a2 | 1.520 (3) |
C10a1—H101a1 | 1.000 (5) | C10a2—H101a2 | 1.000 (5) |
C10a1—H102a1 | 1.000 (3) | C10a2—H102a2 | 1.000 (6) |
C11a1—C10a1 | 1.5199 (18) | C11a2—C10a2 | 1.520 (3) |
C11a1—C12a1 | 1.5208 (18) | C11a2—C12a2 | 1.520 (3) |
C11a1—H111a1 | 1.000 (5) | C11a2—H111a2 | 1.000 (5) |
C11a1—H112a1 | 1.000 (3) | C11a2—H112a2 | 1.000 (6) |
C12a1—C11a1 | 1.5208 (18) | C12a2—C11a2 | 1.520 (3) |
C12a1—C13a1 | 1.5211 (18) | C12a2—C13a2 | 1.520 (3) |
C12a1—H121a1 | 1.000 (5) | C12a2—H121a2 | 1.000 (5) |
C12a1—H122a1 | 1.000 (3) | C12a2—H122a2 | 1.000 (6) |
C13a1—C12a1 | 1.5211 (18) | C13a2—C12a2 | 1.520 (3) |
C13a1—C14a1 | 1.5214 (18) | C13a2—C14a2 | 1.521 (3) |
C13a1—H131a1 | 1.000 (5) | C13a2—H131a2 | 1.000 (5) |
C13a1—H132a1 | 1.000 (4) | C13a2—H132a2 | 1.000 (6) |
C14a1—C13a1 | 1.5214 (18) | C14a2—C13a2 | 1.521 (3) |
C14a1—C15a1 | 1.5222 (18) | C14a2—C15a2 | 1.521 (3) |
C14a1—H141a1 | 1.000 (5) | C14a2—H141a2 | 1.000 (5) |
C14a1—H142a1 | 1.000 (3) | C14a2—H142a2 | 1.000 (6) |
C15a1—C14a1 | 1.5222 (18) | C15a2—C14a2 | 1.521 (3) |
C15a1—C16a1 | 1.5213 (18) | C15a2—C16a2 | 1.522 (3) |
C15a1—H151a1 | 1.000 (5) | C15a2—H151a2 | 1.000 (5) |
C15a1—H152a1 | 1.000 (4) | C15a2—H152a2 | 1.000 (6) |
C16a1—C15a1 | 1.5213 (18) | C16a2—C15a2 | 1.522 (3) |
C16a1—C17a1 | 1.5214 (18) | C16a2—C17a2 | 1.521 (3) |
C16a1—H161a1 | 1.000 (5) | C16a2—H161a2 | 1.000 (5) |
C16a1—H162a1 | 1.000 (4) | C16a2—H162a2 | 1.000 (6) |
C17a1—C16a1 | 1.5214 (18) | C17a2—C16a2 | 1.521 (3) |
C17a1—C18a1 | 1.5205 (18) | C17a2—C18a2 | 1.521 (3) |
C17a1—H171a1 | 1.000 (5) | C17a2—H171a2 | 1.000 (5) |
C17a1—H172a1 | 1.000 (4) | C17a2—H172a2 | 1.000 (6) |
C18a1—C17a1 | 1.5205 (18) | C18a2—C17a2 | 1.521 (3) |
C18a1—H181a1 | 1.000 (4) | C18a2—H181a2 | 1.000 (6) |
C18a1—H182a1 | 1.000 (5) | C18a2—H182a2 | 1.000 (5) |
C18a1—H183a1 | 1.000 (5) | C18a2—H183a2 | 1.000 (5) |
C11—O1a1 | 1.461 (3) | C12—O1a2 | 1.461 (3) |
C11—C21 | 1.5009 (18) | C12—C22 | 1.500 (2) |
C11—H111 | 1.000 (4) | C12—H112 | 1.000 (6) |
C11—H121 | 1.000 (5) | C12—H122 | 1.000 (6) |
C21—C11 | 1.5009 (18) | C22—C12 | 1.500 (2) |
C21—O1b1 | 1.462 (2) | C22—O1b2 | 1.460 (3) |
C21—C31 | 1.5013 (19) | C22—C32 | 1.500 (2) |
C21—H211 | 1.000 (5) | C22—H212 | 1.000 (6) |
O1b1—C21 | 1.462 (2) | O1b2—C22 | 1.460 (3) |
O1b1—C1b1 | 1.332 (3) | O1b2—C1b2 | 1.331 (3) |
C1b1—O1b1 | 1.332 (3) | C1b2—O1b2 | 1.331 (3) |
C1b1—C2b1 | 1.500 (2) | C1b2—C2b2 | 1.498 (2) |
C1b1—O2b1 | 1.200 (4) | C1b2—O2b2 | 1.200 (3) |
C2b1—C1b1 | 1.500 (2) | C2b2—C1b2 | 1.498 (2) |
C2b1—C3b1 | 1.5216 (18) | C2b2—C3b2 | 1.519 (2) |
C2b1—H21b1 | 1.000 (5) | C2b2—H21b2 | 1.000 (5) |
C2b1—H22b1 | 1.000 (4) | C2b2—H22b2 | 1.000 (5) |
O2b1—C1b1 | 1.200 (4) | O2b2—C1b2 | 1.200 (3) |
C3b1—C2b1 | 1.5216 (18) | C3b2—C2b2 | 1.519 (2) |
C3b1—C4b1 | 1.5204 (18) | C3b2—C4b2 | 1.518 (2) |
C3b1—H31b1 | 1.000 (3) | C3b2—H31b2 | 1.000 (5) |
C3b1—H32b1 | 1.000 (4) | C3b2—H32b2 | 1.000 (6) |
C4b1—C3b1 | 1.5204 (18) | C4b2—C3b2 | 1.518 (2) |
C4b1—C5b1 | 1.5214 (18) | C4b2—C5b2 | 1.519 (2) |
C4b1—H41b1 | 1.000 (3) | C4b2—H41b2 | 1.000 (5) |
C4b1—H42b1 | 1.000 (4) | C4b2—H42b2 | 1.000 (6) |
C5b1—C4b1 | 1.5214 (18) | C5b2—C4b2 | 1.519 (2) |
C5b1—C6b1 | 1.5206 (18) | C5b2—C6b2 | 1.518 (2) |
C5b1—H51b1 | 1.000 (4) | C5b2—H51b2 | 1.000 (6) |
C5b1—H52b1 | 1.000 (3) | C5b2—H52b2 | 1.000 (5) |
C6b1—C5b1 | 1.5206 (18) | C6b2—C5b2 | 1.518 (2) |
C6b1—C7b1 | 1.5206 (18) | C6b2—C7b2 | 1.519 (2) |
C6b1—H61b1 | 1.000 (4) | C6b2—H61b2 | 1.000 (6) |
C6b1—H62b1 | 1.000 (3) | C6b2—H62b2 | 1.000 (5) |
C7b1—C6b1 | 1.5206 (18) | C7b2—C6b2 | 1.519 (2) |
C7b1—C8b1 | 1.5207 (18) | C7b2—C8b2 | 1.519 (2) |
C7b1—H71b1 | 1.000 (4) | C7b2—H71b2 | 1.000 (6) |
C7b1—H72b1 | 1.000 (3) | C7b2—H72b2 | 1.000 (5) |
C8b1—C7b1 | 1.5207 (18) | C8b2—C7b2 | 1.519 (2) |
C8b1—C9b1 | 1.5209 (18) | C8b2—C9b2 | 1.519 (2) |
C8b1—H81b1 | 1.000 (4) | C8b2—H81b2 | 1.000 (6) |
C8b1—H82b1 | 1.000 (3) | C8b2—H82b2 | 1.000 (5) |
C9b1—C8b1 | 1.5209 (18) | C9b2—C8b2 | 1.519 (2) |
C9b1—C10b1 | 1.5209 (18) | C9b2—C10b2 | 1.519 (2) |
C9b1—H91b1 | 1.000 (4) | C9b2—H91b2 | 1.000 (6) |
C9b1—H92b1 | 1.000 (3) | C9b2—H92b2 | 1.000 (5) |
C10b1—C9b1 | 1.5209 (18) | C10b2—C9b2 | 1.519 (2) |
C10b1—C11b1 | 1.5209 (18) | C10b2—C11b2 | 1.519 (2) |
C10b1—H101b1 | 1.000 (3) | C10b2—H101b2 | 1.000 (6) |
C10b1—H102b1 | 1.000 (4) | C10b2—H102b2 | 1.000 (6) |
C11b1—C10b1 | 1.5209 (18) | C11b2—C10b2 | 1.519 (2) |
C11b1—C12b1 | 1.5217 (18) | C11b2—C12b2 | 1.519 (2) |
C11b1—H111b1 | 1.000 (3) | C11b2—H111b2 | 1.000 (5) |
C11b1—H112b1 | 1.000 (4) | C11b2—H112b2 | 1.000 (6) |
C12b1—C11b1 | 1.5217 (18) | C12b2—C11b2 | 1.519 (2) |
C12b1—C13b1 | 1.5210 (18) | C12b2—C13b2 | 1.520 (2) |
C12b1—H121b1 | 1.000 (4) | C12b2—H121b2 | 1.000 (6) |
C12b1—H122b1 | 1.000 (3) | C12b2—H122b2 | 1.000 (5) |
C13b1—C12b1 | 1.5210 (18) | C13b2—C12b2 | 1.520 (2) |
C13b1—C14b1 | 1.5223 (18) | C13b2—C14b2 | 1.521 (2) |
C13b1—H131b1 | 1.000 (4) | C13b2—H131b2 | 1.000 (6) |
C13b1—H132b1 | 1.000 (3) | C13b2—H132b2 | 1.000 (5) |
C14b1—C13b1 | 1.5223 (18) | C14b2—C13b2 | 1.521 (2) |
C14b1—C15b1 | 1.5209 (18) | C14b2—C15b2 | 1.520 (2) |
C14b1—H141b1 | 1.000 (4) | C14b2—H141b2 | 1.000 (6) |
C14b1—H142b1 | 1.000 (3) | C14b2—H142b2 | 1.000 (5) |
C15b1—C14b1 | 1.5209 (18) | C15b2—C14b2 | 1.520 (2) |
C15b1—C16b1 | 1.5211 (18) | C15b2—C16b2 | 1.521 (3) |
C15b1—H151b1 | 1.000 (4) | C15b2—H151b2 | 1.000 (6) |
C15b1—H152b1 | 1.000 (3) | C15b2—H152b2 | 1.000 (5) |
C16b1—C15b1 | 1.5211 (18) | C16b2—C15b2 | 1.521 (3) |
C16b1—H161b1 | 1.000 (3) | C16b2—H161b2 | 1.000 (5) |
C16b1—H162b1 | 1.000 (4) | C16b2—H162b2 | 1.000 (6) |
C16b1—H163b1 | 1.000 (4) | C16b2—H163b2 | 1.000 (5) |
C31—C21 | 1.5013 (19) | C32—C22 | 1.500 (2) |
C31—O1c1 | 1.462 (2) | C32—O1c2 | 1.460 (3) |
C31—H311 | 1.000 (4) | C32—H312 | 1.000 (6) |
C31—H321 | 1.000 (3) | C32—H322 | 1.000 (5) |
O1c1—C31 | 1.462 (2) | O1c2—C32 | 1.460 (3) |
O1c1—C1c1 | 1.331 (2) | O1c2—C1c2 | 1.329 (3) |
C1c1—O1c1 | 1.331 (2) | C1c2—O1c2 | 1.329 (3) |
C1c1—C2c1 | 1.499 (2) | C1c2—C2c2 | 1.500 (2) |
C1c1—O2c1 | 1.200 (4) | C1c2—O2c2 | 1.200 (4) |
C2c1—C1c1 | 1.499 (2) | C2c2—C1c2 | 1.500 (2) |
C2c1—C3c1 | 1.5198 (18) | C2c2—C3c2 | 1.520 (3) |
C2c1—H21c1 | 1.000 (4) | C2c2—H21c2 | 1.000 (5) |
C2c1—H22c1 | 1.000 (4) | C2c2—H22c2 | 1.000 (5) |
O2c1—C1c1 | 1.200 (4) | O2c2—C1c2 | 1.200 (4) |
C3c1—C2c1 | 1.5198 (18) | C3c2—C2c2 | 1.520 (3) |
C3c1—C4c1 | 1.5189 (18) | C3c2—C4c2 | 1.520 (3) |
C3c1—H31c1 | 1.000 (4) | C3c2—H31c2 | 1.000 (5) |
C3c1—H32c1 | 1.000 (4) | C3c2—H32c2 | 1.000 (5) |
C4c1—C3c1 | 1.5189 (18) | C4c2—C3c2 | 1.520 (3) |
C4c1—C5c1 | 1.5195 (18) | C4c2—C5c2 | 1.520 (3) |
C4c1—H41c1 | 1.000 (4) | C4c2—H41c2 | 1.000 (5) |
C4c1—H42c1 | 1.000 (4) | C4c2—H42c2 | 1.000 (5) |
C5c1—C4c1 | 1.5195 (18) | C5c2—C4c2 | 1.520 (3) |
C5c1—C6c1 | 1.5192 (18) | C5c2—C6c2 | 1.521 (3) |
C5c1—H51c1 | 1.000 (4) | C5c2—H51c2 | 1.000 (5) |
C5c1—H52c1 | 1.000 (4) | C5c2—H52c2 | 1.000 (5) |
C6c1—C5c1 | 1.5192 (18) | C6c2—C5c2 | 1.521 (3) |
C6c1—C7c1 | 1.5198 (18) | C6c2—C7c2 | 1.520 (3) |
C6c1—H61c1 | 1.000 (4) | C6c2—H61c2 | 1.000 (5) |
C6c1—H62c1 | 1.000 (4) | C6c2—H62c2 | 1.000 (5) |
C7c1—C6c1 | 1.5198 (18) | C7c2—C6c2 | 1.520 (3) |
C7c1—C8c1 | 1.5195 (18) | C7c2—C8c2 | 1.520 (3) |
C7c1—H71c1 | 1.000 (4) | C7c2—H71c2 | 1.000 (5) |
C7c1—H72c1 | 1.000 (4) | C7c2—H72c2 | 1.000 (5) |
C8c1—C7c1 | 1.5195 (18) | C8c2—C7c2 | 1.520 (3) |
C8c1—C9c1 | 1.5192 (18) | C8c2—C9c2 | 1.520 (3) |
C8c1—H81c1 | 1.000 (4) | C8c2—H81c2 | 1.000 (5) |
C8c1—H82c1 | 1.000 (4) | C8c2—H82c2 | 1.000 (5) |
C9c1—C8c1 | 1.5192 (18) | C9c2—C8c2 | 1.520 (3) |
C9c1—C10c1 | 1.5201 (18) | C9c2—C10c2 | 1.520 (3) |
C9c1—H91c1 | 1.000 (4) | C9c2—H91c2 | 1.000 (5) |
C9c1—H92c1 | 1.000 (5) | C9c2—H92c2 | 1.000 (5) |
C10c1—C9c1 | 1.5201 (18) | C10c2—C9c2 | 1.520 (3) |
C10c1—C11c1 | 1.5190 (18) | C10c2—C11c2 | 1.521 (3) |
C10c1—H101c1 | 1.000 (4) | C10c2—H101c2 | 1.000 (5) |
C10c1—H102c1 | 1.000 (5) | C10c2—H102c2 | 1.000 (5) |
C11c1—C10c1 | 1.5190 (18) | C11c2—C10c2 | 1.521 (3) |
C11c1—C12c1 | 1.5206 (18) | C11c2—C12c2 | 1.522 (3) |
C11c1—H111c1 | 1.000 (4) | C11c2—H111c2 | 1.000 (5) |
C11c1—H112c1 | 1.000 (5) | C11c2—H112c2 | 1.000 (5) |
C12c1—C11c1 | 1.5206 (18) | C12c2—C11c2 | 1.522 (3) |
C12c1—C13c1 | 1.5197 (18) | C12c2—C13c2 | 1.522 (3) |
C12c1—H121c1 | 1.000 (5) | C12c2—H121c2 | 1.000 (5) |
C12c1—H122c1 | 1.000 (4) | C12c2—H122c2 | 1.000 (5) |
C13c1—C12c1 | 1.5197 (18) | C13c2—C12c2 | 1.522 (3) |
C13c1—C14c1 | 1.5205 (18) | C13c2—C14c2 | 1.522 (3) |
C13c1—H131c1 | 1.000 (5) | C13c2—H131c2 | 1.000 (5) |
C13c1—H132c1 | 1.000 (4) | C13c2—H132c2 | 1.000 (5) |
C14c1—C13c1 | 1.5205 (18) | C14c2—C13c2 | 1.522 (3) |
C14c1—C15c1 | 1.5205 (18) | C14c2—C15c2 | 1.522 (3) |
C14c1—H141c1 | 1.000 (5) | C14c2—H141c2 | 1.000 (5) |
C14c1—H142c1 | 1.000 (4) | C14c2—H142c2 | 1.000 (5) |
C15c1—C14c1 | 1.5205 (18) | C15c2—C14c2 | 1.522 (3) |
C15c1—C16c1 | 1.5205 (18) | C15c2—C16c2 | 1.521 (3) |
C15c1—H151c1 | 1.000 (5) | C15c2—H151c2 | 1.000 (5) |
C15c1—H152c1 | 1.000 (4) | C15c2—H152c2 | 1.000 (5) |
C16c1—C15c1 | 1.5205 (18) | C16c2—C15c2 | 1.521 (3) |
C16c1—H161c1 | 1.000 (4) | C16c2—H161c2 | 1.000 (5) |
C16c1—H162c1 | 1.000 (4) | C16c2—H162c2 | 1.000 (5) |
C16c1—H163c1 | 1.000 (4) | C16c2—H163c2 | 1.000 (6) |
H181a1—C18a1 | 1.000 (4) | H181a2—C18a2 | 1.000 (6) |
H182a1—C18a1 | 1.000 (5) | H182a2—C18a2 | 1.000 (5) |
H183a1—C18a1 | 1.000 (5) | H183a2—C18a2 | 1.000 (5) |
H171a1—C17a1 | 1.000 (5) | H171a2—C17a2 | 1.000 (5) |
H172a1—C17a1 | 1.000 (4) | H172a2—C17a2 | 1.000 (6) |
H161a1—C16a1 | 1.000 (5) | H161a2—C16a2 | 1.000 (5) |
H162a1—C16a1 | 1.000 (4) | H162a2—C16a2 | 1.000 (6) |
H151a1—C15a1 | 1.000 (5) | H151a2—C15a2 | 1.000 (5) |
H152a1—C15a1 | 1.000 (4) | H152a2—C15a2 | 1.000 (6) |
H141a1—C14a1 | 1.000 (5) | H141a2—C14a2 | 1.000 (5) |
H142a1—C14a1 | 1.000 (3) | H142a2—C14a2 | 1.000 (6) |
H131a1—C13a1 | 1.000 (5) | H131a2—C13a2 | 1.000 (5) |
H132a1—C13a1 | 1.000 (4) | H132a2—C13a2 | 1.000 (6) |
H121a1—C12a1 | 1.000 (5) | H121a2—C12a2 | 1.000 (5) |
H122a1—C12a1 | 1.000 (3) | H122a2—C12a2 | 1.000 (6) |
H111a1—C11a1 | 1.000 (5) | H111a2—C11a2 | 1.000 (5) |
H112a1—C11a1 | 1.000 (3) | H112a2—C11a2 | 1.000 (6) |
H101a1—C10a1 | 1.000 (5) | H101a2—C10a2 | 1.000 (5) |
H102a1—C10a1 | 1.000 (3) | H102a2—C10a2 | 1.000 (6) |
H91a1—C9a1 | 1.000 (5) | H91a2—C9a2 | 1.000 (5) |
H92a1—C9a1 | 1.000 (3) | H92a2—C9a2 | 1.000 (6) |
H81a1—C8a1 | 1.000 (5) | H81a2—C8a2 | 1.000 (5) |
H82a1—C8a1 | 1.000 (3) | H82a2—C8a2 | 1.000 (6) |
H71a1—C7a1 | 1.000 (5) | H71a2—C7a2 | 1.000 (5) |
H72a1—C7a1 | 1.000 (3) | H72a2—C7a2 | 1.000 (6) |
H61a1—C6a1 | 1.000 (5) | H61a2—C6a2 | 1.000 (5) |
H62a1—C6a1 | 1.000 (3) | H62a2—C6a2 | 1.000 (6) |
H51a1—C5a1 | 1.000 (5) | H51a2—C5a2 | 1.000 (5) |
H52a1—C5a1 | 1.000 (3) | H52a2—C5a2 | 1.000 (5) |
H41a1—C4a1 | 1.000 (5) | H41a2—C4a2 | 1.000 (5) |
H42a1—C4a1 | 1.000 (3) | H42a2—C4a2 | 1.000 (6) |
H31a1—C3a1 | 1.000 (4) | H31a2—C3a2 | 1.000 (5) |
H32a1—C3a1 | 1.000 (4) | H32a2—C3a2 | 1.000 (5) |
H21a1—C2a1 | 1.000 (3) | H21a2—C2a2 | 1.000 (6) |
H22a1—C2a1 | 1.000 (5) | H22a2—C2a2 | 1.000 (6) |
H111—C11 | 1.000 (4) | H112—C12 | 1.000 (6) |
H121—C11 | 1.000 (5) | H122—C12 | 1.000 (6) |
H161b1—C16b1 | 1.000 (3) | H161b2—C16b2 | 1.000 (5) |
H162b1—C16b1 | 1.000 (4) | H162b2—C16b2 | 1.000 (6) |
H163b1—C16b1 | 1.000 (4) | H163b2—C16b2 | 1.000 (5) |
H151b1—C15b1 | 1.000 (4) | H151b2—C15b2 | 1.000 (6) |
H152b1—C15b1 | 1.000 (3) | H152b2—C15b2 | 1.000 (5) |
H141b1—C14b1 | 1.000 (4) | H141b2—C14b2 | 1.000 (6) |
H142b1—C14b1 | 1.000 (3) | H142b2—C14b2 | 1.000 (5) |
H131b1—C13b1 | 1.000 (4) | H131b2—C13b2 | 1.000 (6) |
H132b1—C13b1 | 1.000 (3) | H132b2—C13b2 | 1.000 (5) |
H121b1—C12b1 | 1.000 (4) | H121b2—C12b2 | 1.000 (6) |
H122b1—C12b1 | 1.000 (3) | H122b2—C12b2 | 1.000 (5) |
H111b1—C11b1 | 1.000 (3) | H111b2—C11b2 | 1.000 (5) |
H112b1—C11b1 | 1.000 (4) | H112b2—C11b2 | 1.000 (6) |
H101b1—C10b1 | 1.000 (3) | H101b2—C10b2 | 1.000 (6) |
H102b1—C10b1 | 1.000 (4) | H102b2—C10b2 | 1.000 (6) |
H91b1—C9b1 | 1.000 (4) | H91b2—C9b2 | 1.000 (6) |
H92b1—C9b1 | 1.000 (3) | H92b2—C9b2 | 1.000 (5) |
H81b1—C8b1 | 1.000 (4) | H81b2—C8b2 | 1.000 (6) |
H82b1—C8b1 | 1.000 (3) | H82b2—C8b2 | 1.000 (5) |
H71b1—C7b1 | 1.000 (4) | H71b2—C7b2 | 1.000 (6) |
H72b1—C7b1 | 1.000 (3) | H72b2—C7b2 | 1.000 (5) |
H61b1—C6b1 | 1.000 (4) | H61b2—C6b2 | 1.000 (6) |
H62b1—C6b1 | 1.000 (3) | H62b2—C6b2 | 1.000 (5) |
H51b1—C5b1 | 1.000 (4) | H51b2—C5b2 | 1.000 (6) |
H52b1—C5b1 | 1.000 (3) | H52b2—C5b2 | 1.000 (5) |
H41b1—C4b1 | 1.000 (3) | H41b2—C4b2 | 1.000 (5) |
H42b1—C4b1 | 1.000 (4) | H42b2—C4b2 | 1.000 (6) |
H31b1—C3b1 | 1.000 (3) | H31b2—C3b2 | 1.000 (5) |
H32b1—C3b1 | 1.000 (4) | H32b2—C3b2 | 1.000 (6) |
H21b1—C2b1 | 1.000 (5) | H21b2—C2b2 | 1.000 (5) |
H22b1—C2b1 | 1.000 (4) | H22b2—C2b2 | 1.000 (5) |
H211—C21 | 1.000 (5) | H212—C22 | 1.000 (6) |
H161c1—C16c1 | 1.000 (4) | H161c2—C16c2 | 1.000 (5) |
H162c1—C16c1 | 1.000 (4) | H162c2—C16c2 | 1.000 (5) |
H163c1—C16c1 | 1.000 (4) | H163c2—C16c2 | 1.000 (6) |
H151c1—C15c1 | 1.000 (5) | H151c2—C15c2 | 1.000 (5) |
H152c1—C15c1 | 1.000 (4) | H152c2—C15c2 | 1.000 (5) |
H141c1—C14c1 | 1.000 (5) | H141c2—C14c2 | 1.000 (5) |
H142c1—C14c1 | 1.000 (4) | H142c2—C14c2 | 1.000 (5) |
H131c1—C13c1 | 1.000 (5) | H131c2—C13c2 | 1.000 (5) |
H132c1—C13c1 | 1.000 (4) | H132c2—C13c2 | 1.000 (5) |
H121c1—C12c1 | 1.000 (5) | H121c2—C12c2 | 1.000 (5) |
H122c1—C12c1 | 1.000 (4) | H122c2—C12c2 | 1.000 (5) |
H111c1—C11c1 | 1.000 (4) | H111c2—C11c2 | 1.000 (5) |
H112c1—C11c1 | 1.000 (5) | H112c2—C11c2 | 1.000 (5) |
H101c1—C10c1 | 1.000 (4) | H101c2—C10c2 | 1.000 (5) |
H102c1—C10c1 | 1.000 (5) | H102c2—C10c2 | 1.000 (5) |
H91c1—C9c1 | 1.000 (4) | H91c2—C9c2 | 1.000 (5) |
H92c1—C9c1 | 1.000 (5) | H92c2—C9c2 | 1.000 (5) |
H81c1—C8c1 | 1.000 (4) | H81c2—C8c2 | 1.000 (5) |
H82c1—C8c1 | 1.000 (4) | H82c2—C8c2 | 1.000 (5) |
H71c1—C7c1 | 1.000 (4) | H71c2—C7c2 | 1.000 (5) |
H72c1—C7c1 | 1.000 (4) | H72c2—C7c2 | 1.000 (5) |
H61c1—C6c1 | 1.000 (4) | H61c2—C6c2 | 1.000 (5) |
H62c1—C6c1 | 1.000 (4) | H62c2—C6c2 | 1.000 (5) |
H51c1—C5c1 | 1.000 (4) | H51c2—C5c2 | 1.000 (5) |
H52c1—C5c1 | 1.000 (4) | H52c2—C5c2 | 1.000 (5) |
H41c1—C4c1 | 1.000 (4) | H41c2—C4c2 | 1.000 (5) |
H42c1—C4c1 | 1.000 (4) | H42c2—C4c2 | 1.000 (5) |
H31c1—C3c1 | 1.000 (4) | H31c2—C3c2 | 1.000 (5) |
H32c1—C3c1 | 1.000 (4) | H32c2—C3c2 | 1.000 (5) |
H21c1—C2c1 | 1.000 (4) | H21c2—C2c2 | 1.000 (5) |
H22c1—C2c1 | 1.000 (4) | H22c2—C2c2 | 1.000 (5) |
H311—C31 | 1.000 (4) | H312—C32 | 1.000 (6) |
H321—C31 | 1.000 (3) | H322—C32 | 1.000 (5) |
| | | |
C1a1—O1a1—C11 | 116.98 (16) | C1a2—O1a2—C12 | 117.03 (12) |
O1a1—C1a1—C2a1 | 110.99 (15) | O1a2—C1a2—C2a2 | 111.0 (3) |
O1a1—C1a1—O2a1 | 124.5 (2) | O1a2—C1a2—O2a2 | 124.4 (4) |
C2a1—C1a1—O2a1 | 124.5 (2) | C2a2—C1a2—O2a2 | 124.3 (3) |
C1a1—C2a1—C3a1 | 109.85 (11) | C1a2—C2a2—C3a2 | 109.85 (19) |
C1a1—C2a1—H21a1 | 109.4 (2) | C1a2—C2a2—H21a2 | 109.4 (3) |
C1a1—C2a1—H22a1 | 109.4 (2) | C1a2—C2a2—H22a2 | 109.4 (4) |
C3a1—C2a1—H21a1 | 109.40 (19) | C3a2—C2a2—H21a2 | 109.4 (4) |
C3a1—C2a1—H22a1 | 109.39 (19) | C3a2—C2a2—H22a2 | 109.4 (3) |
H21a1—C2a1—H22a1 | 109.4 (3) | H21a2—C2a2—H22a2 | 109.4 (5) |
C2a1—C3a1—C4a1 | 109.87 (11) | C2a2—C3a2—C4a2 | 109.88 (18) |
C2a1—C3a1—H31a1 | 109.39 (19) | C2a2—C3a2—H31a2 | 109.4 (4) |
C2a1—C3a1—H32a1 | 109.4 (2) | C2a2—C3a2—H32a2 | 109.4 (3) |
C4a1—C3a1—H31a1 | 109.4 (2) | C4a2—C3a2—H31a2 | 109.4 (3) |
C4a1—C3a1—H32a1 | 109.4 (2) | C4a2—C3a2—H32a2 | 109.4 (4) |
H31a1—C3a1—H32a1 | 109.4 (3) | H31a2—C3a2—H32a2 | 109.4 (4) |
C3a1—C4a1—C5a1 | 109.79 (11) | C3a2—C4a2—C5a2 | 109.85 (14) |
C3a1—C4a1—H41a1 | 109.4 (2) | C3a2—C4a2—H41a2 | 109.4 (3) |
C3a1—C4a1—H42a1 | 109.4 (2) | C3a2—C4a2—H42a2 | 109.4 (4) |
C5a1—C4a1—H41a1 | 109.41 (19) | C5a2—C4a2—H41a2 | 109.4 (3) |
C5a1—C4a1—H42a1 | 109.4 (2) | C5a2—C4a2—H42a2 | 109.4 (3) |
H41a1—C4a1—H42a1 | 109.4 (3) | H41a2—C4a2—H42a2 | 109.4 (4) |
C4a1—C5a1—C6a1 | 109.94 (11) | C4a2—C5a2—C6a2 | 109.92 (14) |
C4a1—C5a1—H51a1 | 109.37 (19) | C4a2—C5a2—H51a2 | 109.4 (3) |
C4a1—C5a1—H52a1 | 109.4 (2) | C4a2—C5a2—H52a2 | 109.4 (3) |
C6a1—C5a1—H51a1 | 109.4 (2) | C6a2—C5a2—H51a2 | 109.4 (4) |
C6a1—C5a1—H52a1 | 109.4 (2) | C6a2—C5a2—H52a2 | 109.4 (4) |
H51a1—C5a1—H52a1 | 109.4 (3) | H51a2—C5a2—H52a2 | 109.4 (5) |
C5a1—C6a1—C7a1 | 109.71 (11) | C5a2—C6a2—C7a2 | 109.93 (14) |
C5a1—C6a1—H61a1 | 109.4 (2) | C5a2—C6a2—H61a2 | 109.4 (3) |
C5a1—C6a1—H62a1 | 109.4 (2) | C5a2—C6a2—H62a2 | 109.4 (4) |
C7a1—C6a1—H61a1 | 109.43 (19) | C7a2—C6a2—H61a2 | 109.4 (3) |
C7a1—C6a1—H62a1 | 109.4 (2) | C7a2—C6a2—H62a2 | 109.4 (3) |
H61a1—C6a1—H62a1 | 109.4 (3) | H61a2—C6a2—H62a2 | 109.4 (4) |
C6a1—C7a1—C8a1 | 110.05 (11) | C6a2—C7a2—C8a2 | 109.84 (14) |
C6a1—C7a1—H71a1 | 109.35 (19) | C6a2—C7a2—H71a2 | 109.4 (3) |
C6a1—C7a1—H72a1 | 109.4 (2) | C6a2—C7a2—H72a2 | 109.4 (3) |
C8a1—C7a1—H71a1 | 109.4 (2) | C8a2—C7a2—H71a2 | 109.4 (4) |
C8a1—C7a1—H72a1 | 109.4 (2) | C8a2—C7a2—H72a2 | 109.4 (4) |
H71a1—C7a1—H72a1 | 109.4 (3) | H71a2—C7a2—H72a2 | 109.4 (5) |
C7a1—C8a1—C9a1 | 109.70 (11) | C7a2—C8a2—C9a2 | 110.10 (14) |
C7a1—C8a1—H81a1 | 109.4 (2) | C7a2—C8a2—H81a2 | 109.3 (3) |
C7a1—C8a1—H82a1 | 109.4 (2) | C7a2—C8a2—H82a2 | 109.3 (4) |
C9a1—C8a1—H81a1 | 109.43 (19) | C9a2—C8a2—H81a2 | 109.3 (3) |
C9a1—C8a1—H82a1 | 109.4 (2) | C9a2—C8a2—H82a2 | 109.4 (3) |
H81a1—C8a1—H82a1 | 109.4 (3) | H81a2—C8a2—H82a2 | 109.3 (4) |
C8a1—C9a1—C10a1 | 110.08 (11) | C8a2—C9a2—C10a2 | 109.75 (14) |
C8a1—C9a1—H91a1 | 109.35 (19) | C8a2—C9a2—H91a2 | 109.4 (3) |
C8a1—C9a1—H92a1 | 109.4 (2) | C8a2—C9a2—H92a2 | 109.4 (3) |
C10a1—C9a1—H91a1 | 109.4 (2) | C10a2—C9a2—H91a2 | 109.4 (4) |
C10a1—C9a1—H92a1 | 109.4 (2) | C10a2—C9a2—H92a2 | 109.4 (4) |
H91a1—C9a1—H92a1 | 109.4 (3) | H91a2—C9a2—H92a2 | 109.4 (5) |
C9a1—C10a1—C11a1 | 109.69 (11) | C9a2—C10a2—C11a2 | 110.20 (14) |
C9a1—C10a1—H101a1 | 109.43 (19) | C9a2—C10a2—H101a2 | 109.3 (3) |
C9a1—C10a1—H102a1 | 109.4 (2) | C9a2—C10a2—H102a2 | 109.3 (4) |
C11a1—C10a1—H101a1 | 109.43 (19) | C11a2—C10a2—H101a2 | 109.3 (3) |
C11a1—C10a1—H102a1 | 109.4 (2) | C11a2—C10a2—H102a2 | 109.3 (3) |
H101a1—C10a1—H102a1 | 109.4 (3) | H101a2—C10a2—H102a2 | 109.3 (4) |
C10a1—C11a1—C12a1 | 110.12 (11) | C10a2—C11a2—C12a2 | 109.71 (14) |
C10a1—C11a1—H111a1 | 109.34 (19) | C10a2—C11a2—H111a2 | 109.4 (3) |
C10a1—C11a1—H112a1 | 109.3 (2) | C10a2—C11a2—H112a2 | 109.4 (3) |
C12a1—C11a1—H111a1 | 109.4 (2) | C12a2—C11a2—H111a2 | 109.5 (4) |
C12a1—C11a1—H112a1 | 109.3 (2) | C12a2—C11a2—H112a2 | 109.4 (4) |
H111a1—C11a1—H112a1 | 109.3 (3) | H111a2—C11a2—H112a2 | 109.4 (5) |
C11a1—C12a1—C13a1 | 109.71 (11) | C11a2—C12a2—C13a2 | 110.23 (14) |
C11a1—C12a1—H121a1 | 109.42 (19) | C11a2—C12a2—H121a2 | 109.3 (3) |
C11a1—C12a1—H122a1 | 109.4 (2) | C11a2—C12a2—H122a2 | 109.3 (4) |
C13a1—C12a1—H121a1 | 109.43 (19) | C13a2—C12a2—H121a2 | 109.3 (3) |
C13a1—C12a1—H122a1 | 109.4 (2) | C13a2—C12a2—H122a2 | 109.4 (3) |
H121a1—C12a1—H122a1 | 109.4 (3) | H121a2—C12a2—H122a2 | 109.3 (4) |
C12a1—C13a1—C14a1 | 110.15 (11) | C12a2—C13a2—C14a2 | 109.75 (14) |
C12a1—C13a1—H131a1 | 109.33 (19) | C12a2—C13a2—H131a2 | 109.4 (4) |
C12a1—C13a1—H132a1 | 109.3 (2) | C12a2—C13a2—H132a2 | 109.4 (3) |
C14a1—C13a1—H131a1 | 109.34 (19) | C14a2—C13a2—H131a2 | 109.5 (4) |
C14a1—C13a1—H132a1 | 109.3 (2) | C14a2—C13a2—H132a2 | 109.4 (4) |
H131a1—C13a1—H132a1 | 109.3 (3) | H131a2—C13a2—H132a2 | 109.4 (5) |
C13a1—C14a1—C15a1 | 109.80 (11) | C13a2—C14a2—C15a2 | 110.21 (14) |
C13a1—C14a1—H141a1 | 109.41 (19) | C13a2—C14a2—H141a2 | 109.3 (3) |
C13a1—C14a1—H142a1 | 109.4 (2) | C13a2—C14a2—H142a2 | 109.3 (4) |
C15a1—C14a1—H141a1 | 109.41 (19) | C15a2—C14a2—H141a2 | 109.3 (3) |
C15a1—C14a1—H142a1 | 109.4 (2) | C15a2—C14a2—H142a2 | 109.4 (3) |
H141a1—C14a1—H142a1 | 109.4 (3) | H141a2—C14a2—H142a2 | 109.3 (4) |
C14a1—C15a1—C16a1 | 110.07 (11) | C14a2—C15a2—C16a2 | 109.91 (14) |
C14a1—C15a1—H151a1 | 109.36 (19) | C14a2—C15a2—H151a2 | 109.4 (4) |
C14a1—C15a1—H152a1 | 109.4 (2) | C14a2—C15a2—H152a2 | 109.4 (3) |
C16a1—C15a1—H151a1 | 109.35 (19) | C16a2—C15a2—H151a2 | 109.4 (4) |
C16a1—C15a1—H152a1 | 109.4 (2) | C16a2—C15a2—H152a2 | 109.4 (4) |
H151a1—C15a1—H152a1 | 109.4 (3) | H151a2—C15a2—H152a2 | 109.4 (4) |
C15a1—C16a1—C17a1 | 109.90 (11) | C15a2—C16a2—C17a2 | 110.13 (14) |
C15a1—C16a1—H161a1 | 109.39 (19) | C15a2—C16a2—H161a2 | 109.4 (3) |
C15a1—C16a1—H162a1 | 109.4 (2) | C15a2—C16a2—H162a2 | 109.3 (4) |
C17a1—C16a1—H161a1 | 109.38 (19) | C17a2—C16a2—H161a2 | 109.3 (3) |
C17a1—C16a1—H162a1 | 109.4 (2) | C17a2—C16a2—H162a2 | 109.3 (3) |
H161a1—C16a1—H162a1 | 109.4 (3) | H161a2—C16a2—H162a2 | 109.3 (4) |
C16a1—C17a1—C18a1 | 109.94 (11) | C16a2—C17a2—C18a2 | 110.00 (15) |
C16a1—C17a1—H171a1 | 109.38 (19) | C16a2—C17a2—H171a2 | 109.4 (4) |
C16a1—C17a1—H172a1 | 109.4 (2) | C16a2—C17a2—H172a2 | 109.4 (3) |
C18a1—C17a1—H171a1 | 109.38 (19) | C18a2—C17a2—H171a2 | 109.3 (4) |
C18a1—C17a1—H172a1 | 109.4 (2) | C18a2—C17a2—H172a2 | 109.4 (4) |
H171a1—C17a1—H172a1 | 109.4 (3) | H171a2—C17a2—H172a2 | 109.4 (5) |
C17a1—C18a1—H181a1 | 109.5 (2) | C17a2—C18a2—H181a2 | 109.5 (4) |
C17a1—C18a1—H182a1 | 109.48 (19) | C17a2—C18a2—H182a2 | 109.5 (4) |
C17a1—C18a1—H183a1 | 109.47 (19) | C17a2—C18a2—H183a2 | 109.5 (3) |
H181a1—C18a1—H182a1 | 109.5 (3) | H181a2—C18a2—H182a2 | 109.5 (5) |
H181a1—C18a1—H183a1 | 109.5 (3) | H181a2—C18a2—H183a2 | 109.4 (5) |
H182a1—C18a1—H183a1 | 109.5 (3) | H182a2—C18a2—H183a2 | 109.5 (5) |
O1a1—C11—C21 | 110.00 (13) | O1a2—C12—C22 | 109.85 (15) |
O1a1—C11—H111 | 109.4 (2) | O1a2—C12—H112 | 109.4 (3) |
O1a1—C11—H121 | 109.4 (2) | O1a2—C12—H122 | 109.4 (3) |
C21—C11—H111 | 109.36 (19) | C22—C12—H112 | 109.4 (3) |
C21—C11—H121 | 109.37 (19) | C22—C12—H122 | 109.4 (3) |
H111—C11—H121 | 109.4 (3) | H112—C12—H122 | 109.4 (5) |
C11—C21—O1b1 | 110.00 (16) | C12—C22—O1b2 | 109.86 (15) |
C11—C21—C31 | 109.82 (11) | C12—C22—C32 | 110.01 (15) |
C11—C21—H211 | 109.41 (19) | C12—C22—H212 | 109.0 (3) |
O1b1—C21—C31 | 108.76 (15) | O1b2—C22—C32 | 109.98 (15) |
O1b1—C21—H211 | 109.4 (2) | O1b2—C22—H212 | 109.0 (3) |
C31—C21—H211 | 109.4 (2) | C32—C22—H212 | 109.0 (3) |
C21—O1b1—C1b1 | 117.14 (17) | C22—O1b2—C1b2 | 116.96 (17) |
O1b1—C1b1—C2b1 | 110.89 (17) | O1b2—C1b2—C2b2 | 111.00 (15) |
O1b1—C1b1—O2b1 | 124.5 (2) | O1b2—C1b2—O2b2 | 124.6 (2) |
C2b1—C1b1—O2b1 | 124.4 (2) | C2b2—C1b2—O2b2 | 124.4 (2) |
C1b1—C2b1—C3b1 | 110.06 (11) | C1b2—C2b2—C3b2 | 109.90 (16) |
C1b1—C2b1—H21b1 | 109.4 (2) | C1b2—C2b2—H21b2 | 109.4 (3) |
C1b1—C2b1—H22b1 | 109.4 (2) | C1b2—C2b2—H22b2 | 109.4 (3) |
C3b1—C2b1—H21b1 | 109.4 (2) | C3b2—C2b2—H21b2 | 109.4 (3) |
C3b1—C2b1—H22b1 | 109.4 (2) | C3b2—C2b2—H22b2 | 109.4 (4) |
H21b1—C2b1—H22b1 | 109.4 (3) | H21b2—C2b2—H22b2 | 109.4 (4) |
C2b1—C3b1—C4b1 | 109.74 (10) | C2b2—C3b2—C4b2 | 109.83 (14) |
C2b1—C3b1—H31b1 | 109.4 (2) | C2b2—C3b2—H31b2 | 109.4 (3) |
C2b1—C3b1—H32b1 | 109.4 (2) | C2b2—C3b2—H32b2 | 109.4 (3) |
C4b1—C3b1—H31b1 | 109.4 (2) | C4b2—C3b2—H31b2 | 109.4 (4) |
C4b1—C3b1—H32b1 | 109.42 (19) | C4b2—C3b2—H32b2 | 109.4 (3) |
H31b1—C3b1—H32b1 | 109.4 (3) | H31b2—C3b2—H32b2 | 109.4 (4) |
C3b1—C4b1—C5b1 | 110.20 (10) | C3b2—C4b2—C5b2 | 110.01 (14) |
C3b1—C4b1—H41b1 | 109.3 (2) | C3b2—C4b2—H41b2 | 109.4 (4) |
C3b1—C4b1—H42b1 | 109.3 (2) | C3b2—C4b2—H42b2 | 109.4 (3) |
C5b1—C4b1—H41b1 | 109.3 (2) | C5b2—C4b2—H41b2 | 109.4 (3) |
C5b1—C4b1—H42b1 | 109.3 (2) | C5b2—C4b2—H42b2 | 109.4 (4) |
H41b1—C4b1—H42b1 | 109.3 (3) | H41b2—C4b2—H42b2 | 109.4 (4) |
C4b1—C5b1—C6b1 | 109.58 (10) | C4b2—C5b2—C6b2 | 109.68 (14) |
C4b1—C5b1—H51b1 | 109.5 (2) | C4b2—C5b2—H51b2 | 109.4 (4) |
C4b1—C5b1—H52b1 | 109.5 (2) | C4b2—C5b2—H52b2 | 109.4 (3) |
C6b1—C5b1—H51b1 | 109.45 (19) | C6b2—C5b2—H51b2 | 109.4 (3) |
C6b1—C5b1—H52b1 | 109.5 (2) | C6b2—C5b2—H52b2 | 109.4 (4) |
H51b1—C5b1—H52b1 | 109.4 (3) | H51b2—C5b2—H52b2 | 109.4 (4) |
C5b1—C6b1—C7b1 | 110.30 (10) | C5b2—C6b2—C7b2 | 110.16 (14) |
C5b1—C6b1—H61b1 | 109.31 (19) | C5b2—C6b2—H61b2 | 109.3 (3) |
C5b1—C6b1—H62b1 | 109.3 (2) | C5b2—C6b2—H62b2 | 109.3 (4) |
C7b1—C6b1—H61b1 | 109.3 (2) | C7b2—C6b2—H61b2 | 109.3 (4) |
C7b1—C6b1—H62b1 | 109.3 (2) | C7b2—C6b2—H62b2 | 109.3 (3) |
H61b1—C6b1—H62b1 | 109.3 (3) | H61b2—C6b2—H62b2 | 109.3 (4) |
C6b1—C7b1—C8b1 | 109.53 (10) | C6b2—C7b2—C8b2 | 109.62 (14) |
C6b1—C7b1—H71b1 | 109.5 (2) | C6b2—C7b2—H71b2 | 109.4 (4) |
C6b1—C7b1—H72b1 | 109.5 (2) | C6b2—C7b2—H72b2 | 109.4 (3) |
C8b1—C7b1—H71b1 | 109.47 (19) | C8b2—C7b2—H71b2 | 109.5 (3) |
C8b1—C7b1—H72b1 | 109.5 (2) | C8b2—C7b2—H72b2 | 109.5 (4) |
H71b1—C7b1—H72b1 | 109.5 (3) | H71b2—C7b2—H72b2 | 109.4 (4) |
C7b1—C8b1—C9b1 | 110.32 (10) | C7b2—C8b2—C9b2 | 110.19 (14) |
C7b1—C8b1—H81b1 | 109.30 (19) | C7b2—C8b2—H81b2 | 109.3 (3) |
C7b1—C8b1—H82b1 | 109.3 (2) | C7b2—C8b2—H82b2 | 109.3 (4) |
C9b1—C8b1—H81b1 | 109.3 (2) | C9b2—C8b2—H81b2 | 109.3 (4) |
C9b1—C8b1—H82b1 | 109.3 (2) | C9b2—C8b2—H82b2 | 109.3 (3) |
H81b1—C8b1—H82b1 | 109.3 (3) | H81b2—C8b2—H82b2 | 109.3 (4) |
C8b1—C9b1—C10b1 | 109.54 (10) | C8b2—C9b2—C10b2 | 109.69 (14) |
C8b1—C9b1—H91b1 | 109.5 (2) | C8b2—C9b2—H91b2 | 109.4 (4) |
C8b1—C9b1—H92b1 | 109.5 (2) | C8b2—C9b2—H92b2 | 109.4 (3) |
C10b1—C9b1—H91b1 | 109.46 (19) | C10b2—C9b2—H91b2 | 109.4 (3) |
C10b1—C9b1—H92b1 | 109.5 (2) | C10b2—C9b2—H92b2 | 109.4 (4) |
H91b1—C9b1—H92b1 | 109.5 (3) | H91b2—C9b2—H92b2 | 109.4 (4) |
C9b1—C10b1—C11b1 | 110.30 (10) | C9b2—C10b2—C11b2 | 110.17 (14) |
C9b1—C10b1—H101b1 | 109.3 (2) | C9b2—C10b2—H101b2 | 109.5 (4) |
C9b1—C10b1—H102b1 | 109.30 (19) | C9b2—C10b2—H102b2 | 109.5 (4) |
C11b1—C10b1—H101b1 | 109.3 (2) | C11b2—C10b2—H101b2 | 109.5 (4) |
C11b1—C10b1—H102b1 | 109.3 (2) | C11b2—C10b2—H102b2 | 109.5 (4) |
H101b1—C10b1—H102b1 | 109.3 (3) | H101b2—C10b2—H102b2 | 108.7 (5) |
C10b1—C11b1—C12b1 | 109.61 (10) | C10b2—C11b2—C12b2 | 109.74 (14) |
C10b1—C11b1—H111b1 | 109.4 (2) | C10b2—C11b2—H111b2 | 109.4 (3) |
C10b1—C11b1—H112b1 | 109.4 (2) | C10b2—C11b2—H112b2 | 109.4 (4) |
C12b1—C11b1—H111b1 | 109.5 (2) | C12b2—C11b2—H111b2 | 109.4 (4) |
C12b1—C11b1—H112b1 | 109.45 (19) | C12b2—C11b2—H112b2 | 109.4 (3) |
H111b1—C11b1—H112b1 | 109.4 (3) | H111b2—C11b2—H112b2 | 109.4 (4) |
C11b1—C12b1—C13b1 | 110.23 (10) | C11b2—C12b2—C13b2 | 110.10 (14) |
C11b1—C12b1—H121b1 | 109.32 (19) | C11b2—C12b2—H121b2 | 109.3 (3) |
C11b1—C12b1—H122b1 | 109.3 (2) | C11b2—C12b2—H122b2 | 109.3 (4) |
C13b1—C12b1—H121b1 | 109.3 (2) | C13b2—C12b2—H121b2 | 109.4 (4) |
C13b1—C12b1—H122b1 | 109.3 (2) | C13b2—C12b2—H122b2 | 109.4 (3) |
H121b1—C12b1—H122b1 | 109.3 (3) | H121b2—C12b2—H122b2 | 109.4 (4) |
C12b1—C13b1—C14b1 | 109.78 (10) | C12b2—C13b2—C14b2 | 109.87 (14) |
C12b1—C13b1—H131b1 | 109.4 (2) | C12b2—C13b2—H131b2 | 109.4 (4) |
C12b1—C13b1—H132b1 | 109.4 (2) | C12b2—C13b2—H132b2 | 109.4 (3) |
C14b1—C13b1—H131b1 | 109.41 (19) | C14b2—C13b2—H131b2 | 109.4 (3) |
C14b1—C13b1—H132b1 | 109.4 (2) | C14b2—C13b2—H132b2 | 109.4 (4) |
H131b1—C13b1—H132b1 | 109.4 (3) | H131b2—C13b2—H132b2 | 109.4 (4) |
C13b1—C14b1—C15b1 | 110.05 (10) | C13b2—C14b2—C15b2 | 110.07 (14) |
C13b1—C14b1—H141b1 | 109.36 (19) | C13b2—C14b2—H141b2 | 109.4 (3) |
C13b1—C14b1—H142b1 | 109.4 (2) | C13b2—C14b2—H142b2 | 109.4 (4) |
C15b1—C14b1—H141b1 | 109.4 (2) | C15b2—C14b2—H141b2 | 109.4 (4) |
C15b1—C14b1—H142b1 | 109.4 (2) | C15b2—C14b2—H142b2 | 109.4 (3) |
H141b1—C14b1—H142b1 | 109.4 (3) | H141b2—C14b2—H142b2 | 109.4 (4) |
C14b1—C15b1—C16b1 | 109.93 (11) | C14b2—C15b2—C16b2 | 109.97 (15) |
C14b1—C15b1—H151b1 | 109.4 (2) | C14b2—C15b2—H151b2 | 109.4 (4) |
C14b1—C15b1—H152b1 | 109.4 (2) | C14b2—C15b2—H152b2 | 109.4 (3) |
C16b1—C15b1—H151b1 | 109.38 (19) | C16b2—C15b2—H151b2 | 109.4 (3) |
C16b1—C15b1—H152b1 | 109.4 (2) | C16b2—C15b2—H152b2 | 109.4 (4) |
H151b1—C15b1—H152b1 | 109.4 (3) | H151b2—C15b2—H152b2 | 109.4 (4) |
C15b1—C16b1—H161b1 | 109.5 (2) | C15b2—C16b2—H161b2 | 109.5 (4) |
C15b1—C16b1—H162b1 | 109.49 (19) | C15b2—C16b2—H162b2 | 109.5 (3) |
C15b1—C16b1—H163b1 | 109.5 (2) | C15b2—C16b2—H163b2 | 109.5 (4) |
H161b1—C16b1—H162b1 | 109.5 (3) | H161b2—C16b2—H162b2 | 109.5 (5) |
H161b1—C16b1—H163b1 | 109.5 (3) | H161b2—C16b2—H163b2 | 109.4 (4) |
H162b1—C16b1—H163b1 | 109.5 (3) | H162b2—C16b2—H163b2 | 109.4 (5) |
C21—C31—O1c1 | 109.93 (14) | C22—C32—O1c2 | 109.88 (15) |
C21—C31—H311 | 109.4 (2) | C22—C32—H312 | 109.4 (3) |
C21—C31—H321 | 109.4 (2) | C22—C32—H322 | 109.4 (3) |
O1c1—C31—H311 | 109.4 (2) | O1c2—C32—H312 | 109.4 (4) |
O1c1—C31—H321 | 109.4 (2) | O1c2—C32—H322 | 109.4 (4) |
H311—C31—H321 | 109.4 (3) | H312—C32—H322 | 109.4 (4) |
C31—O1c1—C1c1 | 117.09 (17) | C32—O1c2—C1c2 | 117.01 (18) |
O1c1—C1c1—C2c1 | 110.88 (15) | O1c2—C1c2—C2c2 | 110.99 (18) |
O1c1—C1c1—O2c1 | 124.46 (19) | O1c2—C1c2—O2c2 | 124.5 (2) |
C2c1—C1c1—O2c1 | 124.42 (17) | C2c2—C1c2—O2c2 | 124.5 (2) |
C1c1—C2c1—C3c1 | 109.99 (12) | C1c2—C2c2—C3c2 | 110.02 (15) |
C1c1—C2c1—H21c1 | 109.4 (2) | C1c2—C2c2—H21c2 | 109.3 (3) |
C1c1—C2c1—H22c1 | 109.4 (2) | C1c2—C2c2—H22c2 | 109.4 (3) |
C3c1—C2c1—H21c1 | 109.4 (2) | C3c2—C2c2—H21c2 | 109.3 (3) |
C3c1—C2c1—H22c1 | 109.37 (19) | C3c2—C2c2—H22c2 | 109.4 (3) |
H21c1—C2c1—H22c1 | 109.4 (3) | H21c2—C2c2—H22c2 | 109.4 (4) |
C2c1—C3c1—C4c1 | 109.63 (10) | C2c2—C3c2—C4c2 | 109.94 (15) |
C2c1—C3c1—H31c1 | 109.43 (19) | C2c2—C3c2—H31c2 | 109.4 (3) |
C2c1—C3c1—H32c1 | 109.43 (18) | C2c2—C3c2—H32c2 | 109.4 (3) |
C4c1—C3c1—H31c1 | 109.44 (19) | C4c2—C3c2—H31c2 | 109.4 (3) |
C4c1—C3c1—H32c1 | 109.43 (17) | C4c2—C3c2—H32c2 | 109.4 (3) |
H31c1—C3c1—H32c1 | 109.5 (2) | H31c2—C3c2—H32c2 | 109.4 (5) |
C3c1—C4c1—C5c1 | 110.14 (11) | C3c2—C4c2—C5c2 | 109.96 (15) |
C3c1—C4c1—H41c1 | 109.34 (19) | C3c2—C4c2—H41c2 | 109.4 (3) |
C3c1—C4c1—H42c1 | 109.3 (2) | C3c2—C4c2—H42c2 | 109.4 (3) |
C5c1—C4c1—H41c1 | 109.34 (19) | C5c2—C4c2—H41c2 | 109.4 (3) |
C5c1—C4c1—H42c1 | 109.3 (2) | C5c2—C4c2—H42c2 | 109.4 (4) |
H41c1—C4c1—H42c1 | 109.3 (3) | H41c2—C4c2—H42c2 | 109.4 (5) |
C4c1—C5c1—C6c1 | 109.51 (11) | C4c2—C5c2—C6c2 | 110.05 (15) |
C4c1—C5c1—H51c1 | 109.46 (19) | C4c2—C5c2—H51c2 | 109.4 (3) |
C4c1—C5c1—H52c1 | 109.5 (2) | C4c2—C5c2—H52c2 | 109.3 (4) |
C6c1—C5c1—H51c1 | 109.47 (19) | C6c2—C5c2—H51c2 | 109.4 (3) |
C6c1—C5c1—H52c1 | 109.5 (2) | C6c2—C5c2—H52c2 | 109.4 (3) |
H51c1—C5c1—H52c1 | 109.5 (3) | H51c2—C5c2—H52c2 | 109.4 (5) |
C5c1—C6c1—C7c1 | 110.25 (11) | C5c2—C6c2—C7c2 | 109.88 (15) |
C5c1—C6c1—H61c1 | 109.31 (19) | C5c2—C6c2—H61c2 | 109.4 (3) |
C5c1—C6c1—H62c1 | 109.3 (2) | C5c2—C6c2—H62c2 | 109.4 (3) |
C7c1—C6c1—H61c1 | 109.31 (19) | C7c2—C6c2—H61c2 | 109.4 (3) |
C7c1—C6c1—H62c1 | 109.3 (2) | C7c2—C6c2—H62c2 | 109.4 (4) |
H61c1—C6c1—H62c1 | 109.3 (3) | H61c2—C6c2—H62c2 | 109.4 (5) |
C6c1—C7c1—C8c1 | 109.47 (11) | C6c2—C7c2—C8c2 | 110.16 (15) |
C6c1—C7c1—H71c1 | 109.47 (19) | C6c2—C7c2—H71c2 | 109.3 (3) |
C6c1—C7c1—H72c1 | 109.5 (2) | C6c2—C7c2—H72c2 | 109.3 (4) |
C8c1—C7c1—H71c1 | 109.47 (19) | C8c2—C7c2—H71c2 | 109.3 (3) |
C8c1—C7c1—H72c1 | 109.5 (2) | C8c2—C7c2—H72c2 | 109.3 (3) |
H71c1—C7c1—H72c1 | 109.5 (3) | H71c2—C7c2—H72c2 | 109.3 (5) |
C7c1—C8c1—C9c1 | 110.28 (11) | C7c2—C8c2—C9c2 | 109.76 (15) |
C7c1—C8c1—H81c1 | 109.31 (19) | C7c2—C8c2—H81c2 | 109.4 (3) |
C7c1—C8c1—H82c1 | 109.3 (2) | C7c2—C8c2—H82c2 | 109.4 (3) |
C9c1—C8c1—H81c1 | 109.31 (19) | C9c2—C8c2—H81c2 | 109.4 (3) |
C9c1—C8c1—H82c1 | 109.3 (2) | C9c2—C8c2—H82c2 | 109.4 (4) |
H81c1—C8c1—H82c1 | 109.3 (3) | H81c2—C8c2—H82c2 | 109.4 (5) |
C8c1—C9c1—C10c1 | 109.50 (11) | C8c2—C9c2—C10c2 | 110.19 (15) |
C8c1—C9c1—H91c1 | 109.5 (2) | C8c2—C9c2—H91c2 | 109.3 (4) |
C8c1—C9c1—H92c1 | 109.46 (19) | C8c2—C9c2—H92c2 | 109.3 (3) |
C10c1—C9c1—H91c1 | 109.5 (2) | C10c2—C9c2—H91c2 | 109.4 (3) |
C10c1—C9c1—H92c1 | 109.47 (19) | C10c2—C9c2—H92c2 | 109.3 (3) |
H91c1—C9c1—H92c1 | 109.5 (3) | H91c2—C9c2—H92c2 | 109.3 (5) |
C9c1—C10c1—C11c1 | 110.17 (11) | C9c2—C10c2—C11c2 | 109.80 (15) |
C9c1—C10c1—H101c1 | 109.3 (2) | C9c2—C10c2—H101c2 | 109.4 (3) |
C9c1—C10c1—H102c1 | 109.33 (19) | C9c2—C10c2—H102c2 | 109.4 (3) |
C11c1—C10c1—H101c1 | 109.3 (2) | C11c2—C10c2—H101c2 | 109.4 (4) |
C11c1—C10c1—H102c1 | 109.33 (19) | C11c2—C10c2—H102c2 | 109.5 (3) |
H101c1—C10c1—H102c1 | 109.3 (3) | H101c2—C10c2—H102c2 | 109.4 (5) |
C10c1—C11c1—C12c1 | 109.70 (11) | C10c2—C11c2—C12c2 | 110.26 (15) |
C10c1—C11c1—H111c1 | 109.4 (2) | C10c2—C11c2—H111c2 | 109.3 (4) |
C10c1—C11c1—H112c1 | 109.42 (19) | C10c2—C11c2—H112c2 | 109.3 (3) |
C12c1—C11c1—H111c1 | 109.4 (2) | C12c2—C11c2—H111c2 | 109.4 (3) |
C12c1—C11c1—H112c1 | 109.42 (19) | C12c2—C11c2—H112c2 | 109.3 (3) |
H111c1—C11c1—H112c1 | 109.4 (3) | H111c2—C11c2—H112c2 | 109.3 (5) |
C11c1—C12c1—C13c1 | 110.00 (11) | C11c2—C12c2—C13c2 | 109.89 (15) |
C11c1—C12c1—H121c1 | 109.36 (19) | C11c2—C12c2—H121c2 | 109.4 (3) |
C11c1—C12c1—H122c1 | 109.4 (2) | C11c2—C12c2—H122c2 | 109.4 (3) |
C13c1—C12c1—H121c1 | 109.37 (19) | C13c2—C12c2—H121c2 | 109.4 (3) |
C13c1—C12c1—H122c1 | 109.4 (2) | C13c2—C12c2—H122c2 | 109.4 (4) |
H121c1—C12c1—H122c1 | 109.4 (3) | H121c2—C12c2—H122c2 | 109.4 (5) |
C12c1—C13c1—C14c1 | 109.86 (11) | C12c2—C13c2—C14c2 | 110.22 (15) |
C12c1—C13c1—H131c1 | 109.38 (19) | C12c2—C13c2—H131c2 | 109.3 (3) |
C12c1—C13c1—H132c1 | 109.4 (2) | C12c2—C13c2—H132c2 | 109.3 (4) |
C14c1—C13c1—H131c1 | 109.40 (19) | C14c2—C13c2—H131c2 | 109.3 (3) |
C14c1—C13c1—H132c1 | 109.4 (2) | C14c2—C13c2—H132c2 | 109.3 (3) |
H131c1—C13c1—H132c1 | 109.4 (3) | H131c2—C13c2—H132c2 | 109.3 (5) |
C13c1—C14c1—C15c1 | 109.90 (11) | C13c2—C14c2—C15c2 | 109.95 (15) |
C13c1—C14c1—H141c1 | 109.38 (19) | C13c2—C14c2—H141c2 | 109.4 (3) |
C13c1—C14c1—H142c1 | 109.4 (2) | C13c2—C14c2—H142c2 | 109.4 (3) |
C15c1—C14c1—H141c1 | 109.39 (19) | C15c2—C14c2—H141c2 | 109.4 (3) |
C15c1—C14c1—H142c1 | 109.4 (2) | C15c2—C14c2—H142c2 | 109.4 (4) |
H141c1—C14c1—H142c1 | 109.4 (3) | H141c2—C14c2—H142c2 | 109.4 (5) |
C14c1—C15c1—C16c1 | 109.93 (11) | C14c2—C15c2—C16c2 | 110.06 (16) |
C14c1—C15c1—H151c1 | 109.38 (19) | C14c2—C15c2—H151c2 | 109.4 (3) |
C14c1—C15c1—H152c1 | 109.4 (2) | C14c2—C15c2—H152c2 | 109.4 (4) |
C16c1—C15c1—H151c1 | 109.38 (19) | C16c2—C15c2—H151c2 | 109.3 (4) |
C16c1—C15c1—H152c1 | 109.4 (2) | C16c2—C15c2—H152c2 | 109.3 (3) |
H151c1—C15c1—H152c1 | 109.4 (3) | H151c2—C15c2—H152c2 | 109.3 (5) |
C15c1—C16c1—H161c1 | 109.5 (2) | C15c2—C16c2—H161c2 | 109.5 (3) |
C15c1—C16c1—H162c1 | 109.47 (19) | C15c2—C16c2—H162c2 | 109.5 (4) |
C15c1—C16c1—H163c1 | 109.5 (2) | C15c2—C16c2—H163c2 | 109.5 (4) |
H161c1—C16c1—H162c1 | 109.5 (3) | H161c2—C16c2—H162c2 | 109.5 (5) |
H161c1—C16c1—H163c1 | 109.5 (3) | H161c2—C16c2—H163c2 | 109.4 (5) |
H162c1—C16c1—H163c1 | 109.5 (3) | H162c2—C16c2—H163c2 | 109.5 (5) |
(PSS-BPR2-2_1-XPERT-C_publ) 1-palmitoyl-2,3-disteraoylglycerol
top
Crystal data top
C55H106O6 | Z = 8 |
Mr = 863.45 | Dx = 1.001 Mg m−3 |
Monoclinic, C2/c | Melting point: 337 K |
a = 22.6508 (6) Å | Cu Kα radiation, λ = 1.54059 Å |
b = 5.6532 (3) Å | T = 297 K |
c = 89.462 (4) Å | Particle morphology: powder |
β = 90.012 (6)° | white |
V = 11455.5 (8) Å3 | cylinder, 12 × 0.7 mm |
Data collection top
Xpert-Pro diffractometer | Data collection mode: transmission |
Radiation source: Sealed X-ray tube, PANalytical Long Fine Focus Tube | Scan method: continuous |
Specimen mounting: capillary | 2θmin = 0.788°, 2θmax = 44.988°, 2θstep = 0.008° |
Refinement top
Least-squares matrix: full | Profile function: CW Profile function number 4 with 21 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289.
#1(GU) = 219.985 #2(GV) = -183.053 #3(GW) = 9.188
#4(GP) = 0.000 #5(LX) = 0.389 #6(ptec) = 0.00
#7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00
#10(S/L) = 0.0063 #11(H/L) = 0.0138 #12(eta) = 0.1488
#13(S400 ) = 8.3E-04 #14(S040 ) = 7.7E+00 #15(S004 ) = 9.7E-05
#16(S220 ) = -8.4E-02 #17(S202 ) = 2.0E-03 #18(S022 ) = -1.8E-03
#19(S301 ) = -1.6E-03 #20(S103 ) = 7.1E-04 #21(S121 ) = 6.7E-02
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0 |
Rp = 0.069 | 540 parameters |
Rwp = 0.106 | 547 restraints |
Rexp = 0.037 | H-atom parameters constrained |
R(F2) = 0.12989 | (Δ/σ)max = 0.09 |
χ2 = 9.548 | Background function: GSAS Background function number 1 with 21 terms.
Shifted Chebyshev function of 1st kind
1: 274.155 2: -150.935 3: 88.8825 4: -189.327
5: 169.700 6: -85.2083 7: 112.154 8: -147.710
9: 99.3648 10: -57.5339 11: 91.4331 12: -104.507
13: 29.7096 14: -32.5768 15: 63.1541 16: -32.3017
17: 11.4281 18: -17.7586 19: 19.7009 20: -5.12107
21: -0.508455 |
5526 data points | Preferred orientation correction: March-Dollase
AXIS 1 Ratio= 0.98873 h= 0.000 k= 0.000 l= 1.000
Prefered orientation correction range: Min= 0.98319, Max= 1.03449 |
Crystal data top
C55H106O6 | β = 90.012 (6)° |
Mr = 863.45 | V = 11455.5 (8) Å3 |
Monoclinic, C2/c | Z = 8 |
a = 22.6508 (6) Å | Cu Kα radiation, λ = 1.54059 Å |
b = 5.6532 (3) Å | T = 297 K |
c = 89.462 (4) Å | cylinder, 12 × 0.7 mm |
Data collection top
Xpert-Pro diffractometer | Scan method: continuous |
Specimen mounting: capillary | 2θmin = 0.788°, 2θmax = 44.988°, 2θstep = 0.008° |
Data collection mode: transmission | |
Refinement top
Rp = 0.069 | 5526 data points |
Rwp = 0.106 | 540 parameters |
Rexp = 0.037 | 547 restraints |
R(F2) = 0.12989 | H-atom parameters constrained |
χ2 = 9.548 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
O1a | 0.39138 (10) | 0.2100 (6) | 0.72869 (2) | 0.0253* | |
C1a | 0.42596 (7) | 0.1114 (6) | 0.71840 (2) | 0.0253* | |
C2a | 0.38990 (9) | 0.0088 (5) | 0.70596 (2) | 0.0253* | |
O2a | 0.47875 (10) | 0.1296 (15) | 0.71807 (6) | 0.0253* | |
C3a | 0.43081 (9) | −0.0759 (5) | 0.69365 (2) | 0.0253* | |
C4a | 0.39456 (9) | −0.1793 (4) | 0.68098 (2) | 0.0253* | |
C5a | 0.43506 (9) | −0.3024 (4) | 0.66992 (2) | 0.0253* | |
C6a | 0.39861 (9) | −0.4018 (5) | 0.65713 (2) | 0.0253* | |
C7a | 0.43879 (9) | −0.4877 (5) | 0.64467 (2) | 0.0253* | |
C8a | 0.40161 (9) | −0.5757 (5) | 0.63168 (2) | 0.0253* | |
C9a | 0.44118 (9) | −0.6804 (4) | 0.61968 (2) | 0.0253* | |
C10a | 0.40374 (9) | −0.7931 (4) | 0.60752 (2) | 0.0253* | |
C11a | 0.44317 (9) | −0.8930 (4) | 0.59530 (2) | 0.0253* | |
C12a | 0.40552 (9) | −0.9999 (5) | 0.58297 (2) | 0.0253* | |
C13a | 0.44467 (9) | −1.0942 (5) | 0.57052 (2) | 0.0253* | |
C14a | 0.40699 (9) | −1.2021 (4) | 0.55819 (2) | 0.0253* | |
C15a | 0.44604 (9) | −1.3133 (4) | 0.54626 (2) | 0.0253* | |
C16a | 0.40848 (11) | −1.4204 (5) | 0.53389 (3) | 0.0253* | |
C1 | 0.42030 (9) | 0.3081 (4) | 0.74191 (2) | 0.0253* | |
C2 | 0.38425 (8) | 0.5056 (3) | 0.74850 (2) | 0.0253* | |
O1b | 0.34768 (9) | 0.6155 (6) | 0.73696 (3) | 0.0253* | |
C1b | 0.29414 (8) | 0.6895 (6) | 0.740987 (18) | 0.0253* | |
C2b | 0.26237 (10) | 0.7987 (4) | 0.72799 (2) | 0.0253* | |
O2b | 0.27203 (17) | 0.6531 (14) | 0.75297 (3) | 0.0253* | |
C3b | 0.23092 (10) | 0.6075 (4) | 0.71911 (2) | 0.0253* | |
C4b | 0.25478 (11) | 0.6028 (4) | 0.70326 (2) | 0.0253* | |
C5b | 0.23935 (11) | 0.3692 (4) | 0.69587 (2) | 0.0253* | |
C6b | 0.26478 (11) | 0.3663 (4) | 0.68018 (2) | 0.0253* | |
C7b | 0.24392 (11) | 0.1478 (4) | 0.67184 (2) | 0.0253* | |
C8b | 0.26729 (11) | 0.1562 (4) | 0.65593 (2) | 0.0253* | |
C9b | 0.24198 (11) | −0.0462 (4) | 0.64678 (2) | 0.0253* | |
C10b | 0.26409 (11) | −0.0279 (4) | 0.63079 (2) | 0.0253* | |
C11b | 0.24376 (11) | −0.2409 (4) | 0.62181 (2) | 0.0253* | |
C12b | 0.27106 (11) | −0.2339 (4) | 0.60630 (2) | 0.0253* | |
C13b | 0.24826 (11) | −0.4394 (4) | 0.59697 (2) | 0.0253* | |
C14b | 0.27130 (11) | −0.4189 (4) | 0.58107 (2) | 0.0253* | |
C15b | 0.24615 (11) | −0.6166 (4) | 0.57146 (2) | 0.0253* | |
C16b | 0.27184 (11) | −0.6051 (4) | 0.55575 (2) | 0.0253* | |
C17b | 0.25372 (11) | −0.8230 (4) | 0.54686 (2) | 0.0253* | |
C18b | 0.27725 (12) | −0.8083 (5) | 0.53096 (2) | 0.0253* | |
C3 | 0.42430 (10) | 0.6873 (4) | 0.75540 (2) | 0.0253* | |
O1c | 0.4134 (2) | 0.7055 (4) | 0.77146 (2) | 0.0253* | |
C1c | 0.42595 (18) | 0.5171 (3) | 0.779802 (18) | 0.0253* | |
C2c | 0.40612 (13) | 0.5537 (3) | 0.79560 (2) | 0.0253* | |
O2c | 0.4414 (3) | 0.3294 (4) | 0.77492 (4) | 0.0253* | |
C3c | 0.40310 (13) | 0.3151 (3) | 0.80333 (2) | 0.0253* | |
C4c | 0.41044 (13) | 0.3469 (3) | 0.82006 (2) | 0.0253* | |
C5c | 0.41491 (13) | 0.1061 (3) | 0.82752 (2) | 0.0253* | |
C6c | 0.40317 (13) | 0.1318 (4) | 0.84415 (2) | 0.0253* | |
C7c | 0.41553 (13) | −0.1004 (4) | 0.85207 (2) | 0.0253* | |
C8c | 0.40650 (13) | −0.0685 (3) | 0.86877 (2) | 0.0253* | |
C9c | 0.41585 (13) | −0.3027 (3) | 0.87674 (2) | 0.0253* | |
C10c | 0.40313 (13) | −0.2738 (4) | 0.89331 (2) | 0.0253* | |
C11c | 0.41502 (13) | −0.5049 (4) | 0.90145 (2) | 0.0253* | |
C12c | 0.40470 (13) | −0.4716 (4) | 0.91809 (2) | 0.0253* | |
C13c | 0.41603 (13) | −0.7022 (4) | 0.92634 (2) | 0.0253* | |
C14c | 0.40136 (12) | −0.6728 (4) | 0.94283 (2) | 0.0253* | |
C15c | 0.41536 (12) | −0.8992 (4) | 0.95133 (2) | 0.0253* | |
C16c | 0.40210 (13) | −0.8678 (4) | 0.96789 (2) | 0.0253* | |
C17c | 0.41554 (12) | −1.0950 (4) | 0.97633 (2) | 0.0253* | |
C18c | 0.39906 (13) | −1.0674 (5) | 0.99270 (2) | 0.0253* | |
H161a | 0.3859 (3) | −1.5584 (9) | 0.53792 (8) | 0.0507* | |
H162a | 0.3802 (3) | −1.2991 (10) | 0.53003 (8) | 0.0507* | |
H163a | 0.4346 (3) | −1.4748 (14) | 0.52555 (6) | 0.0507* | |
H151a | 0.4707 (3) | −1.4404 (10) | 0.55091 (8) | 0.0507* | |
H152a | 0.4725 (3) | −1.1895 (10) | 0.54191 (8) | 0.0507* | |
H141a | 0.3822 (3) | −1.0755 (10) | 0.55354 (8) | 0.0507* | |
H142a | 0.3807 (3) | −1.3262 (10) | 0.56257 (8) | 0.0507* | |
H131a | 0.4717 (3) | −1.2176 (10) | 0.57468 (8) | 0.0507* | |
H132a | 0.4686 (3) | −0.9614 (9) | 0.56631 (8) | 0.0507* | |
H121a | 0.3786 (3) | −0.8756 (10) | 0.57885 (8) | 0.0507* | |
H122a | 0.3814 (3) | −1.1322 (9) | 0.58719 (8) | 0.0507* | |
H111a | 0.4692 (3) | −1.0182 (10) | 0.59964 (8) | 0.0507* | |
H112a | 0.4681 (3) | −0.7634 (10) | 0.59106 (8) | 0.0507* | |
H101a | 0.3769 (3) | −0.6709 (10) | 0.60314 (8) | 0.0507* | |
H102a | 0.3796 (3) | −0.9237 (10) | 0.61194 (8) | 0.0507* | |
H91a | 0.4674 (3) | −0.8030 (10) | 0.62425 (8) | 0.0507* | |
H92a | 0.4659 (3) | −0.5519 (10) | 0.61523 (8) | 0.0507* | |
H81a | 0.3788 (3) | −0.4404 (9) | 0.62738 (8) | 0.0507* | |
H82a | 0.3736 (3) | −0.6994 (10) | 0.63533 (9) | 0.0507* | |
H71a | 0.4641 (3) | −0.6195 (9) | 0.64848 (8) | 0.0507* | |
H72a | 0.4644 (3) | −0.3544 (9) | 0.64123 (9) | 0.0507* | |
H61a | 0.3719 (3) | −0.2756 (10) | 0.65317 (8) | 0.0507* | |
H62a | 0.3744 (3) | −0.5372 (9) | 0.66087 (9) | 0.0507* | |
H51a | 0.4564 (3) | −0.4342 (9) | 0.67507 (8) | 0.0507* | |
H52a | 0.4644 (3) | −0.1862 (10) | 0.66593 (8) | 0.0507* | |
H41a | 0.3727 (3) | −0.0492 (10) | 0.67581 (8) | 0.0507* | |
H42a | 0.3657 (3) | −0.2960 (10) | 0.68513 (8) | 0.0507* | |
H31a | 0.4545 (3) | 0.0605 (9) | 0.68983 (8) | 0.0507* | |
H32a | 0.4579 (3) | −0.1998 (10) | 0.69770 (8) | 0.0507* | |
H21a | 0.3662 (3) | −0.1275 (9) | 0.70978 (8) | 0.0507* | |
H22a | 0.3628 (3) | 0.1326 (10) | 0.70188 (8) | 0.0507* | |
H11 | 0.4252 (4) | 0.1802 (10) | 0.74954 (6) | 0.0507* | |
H12 | 0.4600 (2) | 0.3702 (13) | 0.73902 (9) | 0.0507* | |
H181b | 0.2647 (4) | −0.6555 (9) | 0.52631 (8) | 0.0507* | |
H182b | 0.32134 (19) | −0.8168 (16) | 0.53111 (10) | 0.0507* | |
H183b | 0.2613 (3) | −0.9431 (9) | 0.52495 (7) | 0.0507* | |
H171b | 0.20967 (19) | −0.8337 (16) | 0.54656 (10) | 0.0507* | |
H172b | 0.2700 (3) | −0.9677 (9) | 0.55179 (8) | 0.0507* | |
H161b | 0.31589 (19) | −0.5980 (16) | 0.55638 (10) | 0.0507* | |
H162b | 0.2569 (3) | −0.4599 (9) | 0.55060 (8) | 0.0507* | |
H151b | 0.20226 (19) | −0.5993 (15) | 0.57093 (10) | 0.0507* | |
H152b | 0.2561 (4) | −0.7725 (8) | 0.57609 (8) | 0.0507* | |
H141b | 0.2592 (4) | −0.2627 (8) | 0.57680 (8) | 0.0507* | |
H142b | 0.31535 (19) | −0.4299 (16) | 0.58117 (10) | 0.0507* | |
H131b | 0.2621 (3) | −0.5917 (9) | 0.60145 (8) | 0.0507* | |
H132b | 0.20413 (19) | −0.4365 (16) | 0.59686 (10) | 0.0507* | |
H121b | 0.2604 (4) | −0.0813 (9) | 0.60133 (8) | 0.0507* | |
H122b | 0.31499 (19) | −0.2455 (16) | 0.60719 (10) | 0.0507* | |
H111b | 0.2563 (4) | −0.3891 (9) | 0.62702 (8) | 0.0507* | |
H112b | 0.19975 (19) | −0.2381 (16) | 0.62092 (10) | 0.0507* | |
H101b | 0.2481 (3) | 0.1195 (9) | 0.62611 (8) | 0.0507* | |
H102b | 0.30820 (19) | −0.0215 (16) | 0.63079 (10) | 0.0507* | |
H91b | 0.19789 (19) | −0.0372 (16) | 0.64688 (10) | 0.0507* | |
H92b | 0.2549 (4) | −0.2002 (9) | 0.65120 (8) | 0.0507* | |
H81b | 0.31131 (19) | 0.1430 (15) | 0.65614 (10) | 0.0507* | |
H82b | 0.2559 (4) | 0.3101 (9) | 0.65124 (8) | 0.0507* | |
H71b | 0.19978 (19) | 0.1440 (16) | 0.67169 (10) | 0.0507* | |
H72b | 0.2592 (3) | 0.0029 (9) | 0.67697 (8) | 0.0507* | |
H61b | 0.30886 (19) | 0.3651 (16) | 0.68079 (10) | 0.0507* | |
H62b | 0.2516 (4) | 0.5113 (9) | 0.67472 (7) | 0.0507* | |
H51b | 0.19547 (19) | 0.3515 (15) | 0.69538 (10) | 0.0507* | |
H52b | 0.2565 (3) | 0.2359 (9) | 0.70180 (7) | 0.0507* | |
H41b | 0.2370 (3) | 0.7355 (9) | 0.69740 (7) | 0.0507* | |
H42b | 0.29867 (19) | 0.6218 (15) | 0.70348 (10) | 0.0507* | |
H31b | 0.2378 (4) | 0.4501 (8) | 0.72391 (8) | 0.0507* | |
H32b | 0.1876 (2) | 0.6416 (15) | 0.71885 (10) | 0.0507* | |
H21b | 0.2914 (3) | 0.8812 (12) | 0.72138 (7) | 0.0507* | |
H22b | 0.2328 (3) | 0.9159 (10) | 0.73173 (9) | 0.0507* | |
H21 | 0.3580 (3) | 0.4391 (13) | 0.75646 (6) | 0.0507* | |
H181c | 0.4214 (3) | −0.9315 (9) | 0.99709 (8) | 0.0507* | |
H182c | 0.3557 (2) | −1.0367 (15) | 0.99357 (10) | 0.0507* | |
H183c | 0.4092 (4) | −1.2158 (9) | 0.99822 (7) | 0.0507* | |
H171c | 0.4586 (2) | −1.1313 (15) | 0.97553 (10) | 0.0507* | |
H172c | 0.3923 (3) | −1.2281 (9) | 0.97189 (8) | 0.0507* | |
H161c | 0.3595 (2) | −0.8269 (15) | 0.96921 (10) | 0.0507* | |
H162c | 0.4270 (3) | −0.7369 (10) | 0.97200 (8) | 0.0507* | |
H151c | 0.4581 (2) | −0.9387 (15) | 0.95003 (10) | 0.0507* | |
H152c | 0.3908 (3) | −1.0315 (9) | 0.94727 (8) | 0.0507* | |
H141c | 0.3584 (2) | −0.6357 (15) | 0.94391 (10) | 0.0507* | |
H142c | 0.4252 (3) | −0.5395 (9) | 0.94705 (8) | 0.0507* | |
H131c | 0.4585 (2) | −0.7467 (14) | 0.92523 (10) | 0.0507* | |
H132c | 0.3907 (3) | −0.8294 (10) | 0.92195 (8) | 0.0507* | |
H121c | 0.3630 (2) | −0.4209 (14) | 0.91979 (10) | 0.0507* | |
H122c | 0.4320 (3) | −0.3470 (10) | 0.92196 (8) | 0.0507* | |
H111c | 0.4569 (2) | −0.5541 (14) | 0.89971 (9) | 0.0507* | |
H112c | 0.3879 (3) | −0.6301 (10) | 0.89757 (8) | 0.0507* | |
H101c | 0.3608 (2) | −0.2283 (14) | 0.89469 (10) | 0.0507* | |
H102c | 0.4290 (3) | −0.1469 (10) | 0.89749 (8) | 0.0507* | |
H91c | 0.4577 (2) | −0.3549 (14) | 0.87535 (10) | 0.0507* | |
H92c | 0.3886 (3) | −0.4241 (10) | 0.87243 (8) | 0.0507* | |
H81c | 0.3655 (2) | −0.0111 (14) | 0.87068 (9) | 0.0507* | |
H82c | 0.4354 (3) | 0.0504 (10) | 0.87263 (8) | 0.0507* | |
H71c | 0.4572 (2) | −0.1498 (14) | 0.85010 (9) | 0.0507* | |
H72c | 0.3880 (3) | −0.2247 (10) | 0.84825 (8) | 0.0507* | |
H61c | 0.3610 (2) | 0.1771 (14) | 0.84573 (10) | 0.0507* | |
H62c | 0.4294 (3) | 0.2577 (10) | 0.84834 (8) | 0.0507* | |
H51c | 0.4554 (2) | 0.0401 (13) | 0.82595 (10) | 0.0507* | |
H52c | 0.3851 (3) | −0.0034 (11) | 0.82303 (8) | 0.0507* | |
H41c | 0.3756 (2) | 0.4343 (12) | 0.82414 (8) | 0.0507* | |
H42c | 0.4472 (2) | 0.4397 (12) | 0.82208 (9) | 0.0507* | |
H31c | 0.3640 (2) | 0.2398 (13) | 0.80122 (9) | 0.0507* | |
H32c | 0.4354 (2) | 0.2111 (11) | 0.79945 (8) | 0.0507* | |
H21c | 0.4349 (3) | 0.6579 (11) | 0.80095 (8) | 0.0507* | |
H22c | 0.3662 (2) | 0.6291 (13) | 0.79569 (10) | 0.0507* | |
H31 | 0.4169 (4) | 0.8445 (8) | 0.75062 (8) | 0.0507* | |
H32 | 0.4664 (2) | 0.6407 (14) | 0.75370 (9) | 0.0507* | |
Geometric parameters (Å, º) top
O1a—C1a | 1.331 (3) | C4c—C3c | 1.517 (3) |
O1a—C1 | 1.462 (3) | C4c—C5c | 1.519 (3) |
C1a—O1a | 1.331 (3) | C4c—H41c | 1.000 (6) |
C1a—C2a | 1.498 (3) | C4c—H42c | 1.000 (6) |
C1a—O2a | 1.200 (3) | C5c—C4c | 1.519 (3) |
C2a—C1a | 1.498 (3) | C5c—C6c | 1.518 (3) |
C2a—C3a | 1.517 (3) | C5c—H51c | 1.000 (6) |
C2a—H21a | 0.999 (6) | C5c—H52c | 1.000 (7) |
C2a—H22a | 1.000 (6) | C6c—C5c | 1.518 (3) |
O2a—C1a | 1.200 (3) | C6c—C7c | 1.518 (3) |
C3a—C2a | 1.517 (3) | C6c—H61c | 1.000 (6) |
C3a—C4a | 1.516 (3) | C6c—H62c | 1.000 (6) |
C3a—H31a | 0.999 (6) | C7c—C6c | 1.518 (3) |
C3a—H32a | 1.000 (6) | C7c—C8c | 1.519 (3) |
C4a—C3a | 1.516 (3) | C7c—H71c | 1.000 (6) |
C4a—C5a | 1.518 (3) | C7c—H72c | 1.000 (6) |
C4a—H41a | 1.000 (6) | C8c—C7c | 1.519 (3) |
C4a—H42a | 1.000 (6) | C8c—C9c | 1.519 (3) |
C5a—C4a | 1.518 (3) | C8c—H81c | 1.000 (6) |
C5a—C6a | 1.519 (3) | C8c—H82c | 1.000 (6) |
C5a—H51a | 1.000 (6) | C9c—C8c | 1.519 (3) |
C5a—H52a | 1.000 (6) | C9c—C10c | 1.519 (3) |
C6a—C5a | 1.519 (3) | C9c—H91c | 1.000 (6) |
C6a—C7a | 1.518 (3) | C9c—H92c | 1.000 (6) |
C6a—H61a | 1.000 (6) | C10c—C9c | 1.519 (3) |
C6a—H62a | 1.000 (6) | C10c—C11c | 1.520 (3) |
C7a—C6a | 1.518 (3) | C10c—H101c | 1.000 (6) |
C7a—C8a | 1.519 (3) | C10c—H102c | 1.000 (6) |
C7a—H71a | 1.000 (6) | C11c—C10c | 1.520 (3) |
C7a—H72a | 1.000 (6) | C11c—C12c | 1.519 (3) |
C8a—C7a | 1.519 (3) | C11c—H111c | 1.000 (6) |
C8a—C9a | 1.519 (3) | C11c—H112c | 1.000 (6) |
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