The crystal structures of β-1,2,3-tris(pentadecanoyl)glycerol (β-C
15C
15C
15), β-1,2,3-tris(heptadecanoyl)glycerol (β-C
17C
17C
17) and β-1,2,3-tris(nonadecanoyl)glycerol (β-C
19C
19C
19) have been determined from high-resolution X-ray powder diffraction data. Grid search and Rietveld refinement have been used to determine and refine the structures, respectively. As in β-1,2,3-tris(tridecanoyl)glycerol (β-C
13C
13C
13) and the even-numbered mono-acid triacylglycerols, all three odd-numbered monoacid triacylglycerols crystallize in space group
P with
Z = 2 in an asymmetric tuning-fork conformation and have a lateral acyl chain packing resulting in a layered structure.
Supporting information
CCDC references: 180216; 180217; 180218
For all compounds, cell refinement: MRIA; data reduction: MRIA; program(s) used to solve structure: MRIA; program(s) used to refine structure: MRIA. Molecular graphics: PLATON for C15C15C15, C17C17C17; MRIA for C19C19C19.
(C15C15C15)
β-1,2,3-tris(pentadecanoyl)glycerol
top
Crystal data top
C48H92O6 | γ = 121.125 (1)° |
Mr = 765.26 | V = 2448.94 (4) Å3 |
Triclinic, P_1 | Z = 2 |
Hall symbol: -p_1 | Dx = 1.038 Mg m−3 |
a = 11.89979 (8) Å | Synchrotron radiation, λ = 0.850047 Å |
b = 46.3879 (4) Å | T = 243 K |
c = 5.43998 (3) Å | white |
α = 72.359 (1)° | cylinder, × 1.5 mm mm |
β = 100.211 (1)° | |
Data collection top
ESRF BM16 diffractometer | Data collection mode: transmission |
Radiation source: synchrotron | Scan method: continuous |
Si(111) monochromator | 2θmin = 1.505°, 2θmax = 50.000°, 2θstep = 0.005° |
Refinement top
Rp = 5.7 | 492 parameters |
Rwp = 8.0 | 427 restraints |
R(F) = Inet | H-atom parameters not refined |
12204 data points | Background function: polynomal |
Profile function: split-type pseudo Voigt | Preferred orientation correction: 'Ahtee and Jarvinnen' |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
O1a | 0.3373 (8) | 0.45589 (13) | 0.6001 (12) | 0.0368 (13)* | |
O2a | 0.3044 (9) | 0.41872 (17) | 0.9855 (11) | 0.03680* | |
O1b | 0.3488 (7) | 0.53113 (13) | 0.6970 (12) | 0.03680* | |
O2b | 0.3789 (9) | 0.57165 (17) | 0.3250 (11) | 0.03680* | |
O1c | 0.1095 (5) | 0.47091 (17) | 0.7127 (12) | 0.03680* | |
O2c | −0.0629 (7) | 0.45956 (18) | 0.4485 (12) | 0.03680* | |
C1 | 0.3733 (7) | 0.48299 (16) | 0.7282 (15) | 0.0313 (4)* | |
C2 | 0.3296 (6) | 0.50730 (14) | 0.5561 (14) | 0.03130* | |
C3 | 0.1836 (5) | 0.48963 (18) | 0.4727 (13) | 0.03130* | |
C1a | 0.2971 (14) | 0.42360 (16) | 0.7569 (14) | 0.03130* | |
C2a | 0.2569 (8) | 0.39734 (14) | 0.6106 (14) | 0.03130* | |
C3a | 0.2755 (8) | 0.36628 (15) | 0.7660 (14) | 0.03130* | |
C4a | 0.2399 (8) | 0.34040 (14) | 0.6048 (14) | 0.03130* | |
C5a | 0.2530 (8) | 0.30929 (15) | 0.7491 (14) | 0.03130* | |
C6a | 0.1937 (8) | 0.27972 (14) | 0.6181 (15) | 0.03130* | |
C7a | 0.2354 (8) | 0.25223 (15) | 0.7390 (15) | 0.03130* | |
C8a | 0.1669 (8) | 0.22178 (15) | 0.6169 (15) | 0.03130* | |
C9a | 0.2045 (8) | 0.19389 (15) | 0.7306 (14) | 0.03130* | |
C10a | 0.1578 (8) | 0.16587 (15) | 0.5916 (14) | 0.03130* | |
C11a | 0.1919 (7) | 0.13748 (14) | 0.7240 (15) | 0.03130* | |
C12a | 0.1189 (8) | 0.10537 (14) | 0.6180 (14) | 0.03130* | |
C13a | 0.1505 (8) | 0.07657 (14) | 0.7736 (15) | 0.03130* | |
C14a | 0.1095 (8) | 0.04940 (15) | 0.6278 (15) | 0.03130* | |
C15a | 0.1545 (8) | 0.02306 (17) | 0.7535 (15) | 0.03130* | |
C1b | 0.3906 (13) | 0.56442 (17) | 0.5608 (14) | 0.03130* | |
C2b | 0.4180 (8) | 0.58727 (15) | 0.7254 (13) | 0.03130* | |
C3b | 0.3935 (8) | 0.61767 (15) | 0.5751 (14) | 0.03130* | |
C4b | 0.4292 (8) | 0.64404 (15) | 0.7194 (14) | 0.03130* | |
C5b | 0.3992 (8) | 0.67338 (15) | 0.5850 (14) | 0.03130* | |
C6b | 0.4618 (8) | 0.70144 (15) | 0.7391 (14) | 0.03130* | |
C7b | 0.4556 (7) | 0.73377 (14) | 0.5904 (14) | 0.03130* | |
C8b | 0.4485 (8) | 0.75459 (14) | 0.7478 (14) | 0.03130* | |
C9b | 0.4688 (8) | 0.78990 (14) | 0.5916 (14) | 0.03130* | |
C10b | 0.4879 (8) | 0.81409 (14) | 0.7436 (14) | 0.03130* | |
C11b | 0.4850 (8) | 0.84722 (15) | 0.5771 (13) | 0.03130* | |
C12b | 0.5423 (8) | 0.87549 (14) | 0.7185 (14) | 0.03130* | |
C13b | 0.4953 (8) | 0.90171 (15) | 0.6158 (15) | 0.03130* | |
C14b | 0.5564 (8) | 0.93151 (15) | 0.7382 (15) | 0.03130* | |
C15b | 0.5263 (8) | 0.96087 (16) | 0.6085 (17) | 0.03130* | |
C1c | −0.0190 (7) | 0.4486 (2) | 0.6547 (12) | 0.03130* | |
C2c | −0.0894 (7) | 0.43230 (15) | 0.9126 (13) | 0.03130* | |
C3c | −0.0528 (8) | 0.40396 (15) | 1.0738 (13) | 0.03130* | |
C4c | −0.0944 (8) | 0.37681 (15) | 0.9310 (14) | 0.03130* | |
C5c | −0.0586 (8) | 0.34816 (15) | 1.0797 (14) | 0.03130* | |
C6c | −0.1053 (8) | 0.32013 (15) | 0.9441 (14) | 0.03130* | |
C7c | −0.0830 (8) | 0.28989 (15) | 1.0907 (14) | 0.03130* | |
C8c | −0.1343 (8) | 0.26266 (15) | 0.9392 (14) | 0.03130* | |
C9c | −0.1113 (8) | 0.23226 (15) | 1.0681 (15) | 0.03130* | |
C10c | −0.1688 (8) | 0.20363 (15) | 0.9344 (14) | 0.03130* | |
C11c | −0.1441 (8) | 0.17349 (14) | 1.0813 (14) | 0.03130* | |
C12c | −0.1638 (8) | 0.14911 (14) | 0.9327 (14) | 0.03130* | |
C13c | −0.1604 (8) | 0.11566 (14) | 1.0864 (14) | 0.03130* | |
C14c | −0.2130 (8) | 0.08845 (15) | 0.9380 (14) | 0.03130* | |
C15c | −0.1978 (8) | 0.05677 (16) | 1.0628 (16) | 0.03130* | |
H11 | 0.3376 (19) | 0.4728 (4) | 0.9015 (15) | 0.05070* | |
H12 | 0.4755 (9) | 0.4963 (3) | 0.741 (4) | 0.05070* | |
H2 | 0.3834 (10) | 0.5208 (3) | 0.3948 (17) | 0.05070* | |
H31 | 0.1642 (12) | 0.4731 (4) | 0.370 (2) | 0.05070* | |
H32 | 0.1609 (11) | 0.5083 (3) | 0.374 (3) | 0.05070* | |
H2a1 | 0.3032 (18) | 0.4082 (3) | 0.4471 (18) | 0.05070* | |
H2a2 | 0.1569 (10) | 0.3874 (3) | 0.574 (4) | 0.05070* | |
H3a1 | 0.2213 (17) | 0.3542 (3) | 0.9208 (18) | 0.05070* | |
H3a2 | 0.3718 (11) | 0.3757 (3) | 0.817 (3) | 0.05070* | |
H4a1 | 0.2954 (17) | 0.3532 (3) | 0.4484 (19) | 0.05070* | |
H4a2 | 0.1428 (11) | 0.3320 (3) | 0.548 (3) | 0.05070* | |
H5a1 | 0.214 (2) | 0.2999 (3) | 0.9244 (16) | 0.05070* | |
H5a2 | 0.3512 (9) | 0.3172 (3) | 0.777 (4) | 0.05070* | |
H6a1 | 0.224 (2) | 0.2900 (3) | 0.4343 (14) | 0.05070* | |
H6a2 | 0.0959 (8) | 0.2680 (3) | 0.622 (4) | 0.05070* | |
H7a1 | 0.221 (2) | 0.2441 (3) | 0.9244 (14) | 0.05070* | |
H7a2 | 0.3330 (7) | 0.2644 (3) | 0.703 (4) | 0.05070* | |
H8a1 | 0.191 (2) | 0.2315 (3) | 0.4284 (15) | 0.05070* | |
H8a2 | 0.0696 (8) | 0.2114 (3) | 0.631 (4) | 0.05070* | |
H9a1 | 0.171 (2) | 0.1822 (3) | 0.9140 (15) | 0.05070* | |
H9a2 | 0.3046 (9) | 0.2059 (3) | 0.743 (4) | 0.05070* | |
H10a1 | 0.197 (2) | 0.1770 (3) | 0.4156 (16) | 0.05070* | |
H10a2 | 0.0587 (9) | 0.1542 (3) | 0.572 (4) | 0.05070* | |
H11a1 | 0.171 (2) | 0.1298 (3) | 0.9126 (14) | 0.05070* | |
H11a2 | 0.2890 (8) | 0.1475 (3) | 0.706 (4) | 0.05070* | |
H12a1 | 0.144 (2) | 0.1116 (3) | 0.4372 (14) | 0.05070* | |
H12a2 | 0.0221 (8) | 0.0956 (3) | 0.629 (4) | 0.05070* | |
H13a1 | 0.1030 (18) | 0.0656 (3) | 0.9384 (17) | 0.05070* | |
H13a2 | 0.2482 (10) | 0.0880 (3) | 0.805 (4) | 0.05070* | |
H14a1 | 0.147 (2) | 0.0617 (3) | 0.4503 (15) | 0.05070* | |
H14a2 | 0.0108 (9) | 0.0366 (3) | 0.611 (4) | 0.05070* | |
H15a1 | 0.107 (2) | 0.0085 (4) | 0.920 (2) | 0.05070* | |
H15a2 | 0.2523 (10) | 0.0368 (4) | 0.795 (5) | 0.05070* | |
H15a3 | 0.141 (2) | 0.0073 (4) | 0.647 (3) | 0.05070* | |
H2b1 | 0.5145 (11) | 0.5982 (3) | 0.776 (3) | 0.05070* | |
H2b2 | 0.3620 (17) | 0.5743 (3) | 0.878 (2) | 0.05070* | |
H3b1 | 0.2961 (10) | 0.6067 (3) | 0.527 (3) | 0.05070* | |
H3b2 | 0.4453 (18) | 0.6287 (3) | 0.4129 (18) | 0.05070* | |
H4b1 | 0.5278 (10) | 0.6554 (3) | 0.764 (4) | 0.05070* | |
H4b2 | 0.3804 (18) | 0.6319 (3) | 0.8901 (17) | 0.05070* | |
H5b1 | 0.3005 (8) | 0.6629 (3) | 0.594 (4) | 0.05070* | |
H5b2 | 0.429 (2) | 0.6838 (3) | 0.4105 (14) | 0.05070* | |
H6b1 | 0.5569 (10) | 0.7076 (3) | 0.771 (4) | 0.05070* | |
H6b2 | 0.4146 (18) | 0.6911 (3) | 0.9032 (17) | 0.05070* | |
H7b1 | 0.3798 (14) | 0.7277 (3) | 0.464 (2) | 0.05070* | |
H7b2 | 0.5406 (13) | 0.7502 (3) | 0.488 (3) | 0.05070* | |
H8b1 | 0.5220 (15) | 0.7586 (3) | 0.884 (2) | 0.05070* | |
H8b2 | 0.3621 (13) | 0.7412 (3) | 0.832 (3) | 0.05070* | |
H9b1 | 0.3916 (14) | 0.7863 (3) | 0.468 (2) | 0.05070* | |
H9b2 | 0.5508 (14) | 0.8013 (3) | 0.485 (3) | 0.05070* | |
H10b1 | 0.5794 (12) | 0.8227 (3) | 0.829 (3) | 0.05070* | |
H10b2 | 0.4206 (15) | 0.8024 (3) | 0.876 (2) | 0.05070* | |
H11b1 | 0.3919 (10) | 0.8407 (3) | 0.529 (3) | 0.05070* | |
H11b2 | 0.5391 (17) | 0.8559 (3) | 0.4236 (19) | 0.05070* | |
H12b1 | 0.6413 (8) | 0.8884 (3) | 0.702 (4) | 0.05070* | |
H12b2 | 0.520 (2) | 0.8643 (3) | 0.9047 (14) | 0.05070* | |
H13b1 | 0.3971 (8) | 0.8890 (3) | 0.633 (4) | 0.05070* | |
H13b2 | 0.515 (2) | 0.9115 (3) | 0.4224 (15) | 0.05070* | |
H14b1 | 0.6556 (8) | 0.9420 (3) | 0.743 (4) | 0.05070* | |
H14b2 | 0.527 (2) | 0.9225 (3) | 0.9229 (15) | 0.05070* | |
H15b1 | 0.4265 (10) | 0.9499 (4) | 0.588 (5) | 0.05070* | |
H15b2 | 0.564 (2) | 0.9717 (5) | 0.430 (2) | 0.05070* | |
H15b3 | 0.559 (2) | 0.9793 (3) | 0.702 (3) | 0.05070* | |
H2c1 | −0.1852 (8) | 0.4203 (4) | 0.883 (3) | 0.05070* | |
H2c2 | −0.0567 (18) | 0.4499 (3) | 1.011 (2) | 0.05070* | |
H3c1 | −0.1004 (18) | 0.3933 (3) | 1.2382 (17) | 0.05070* | |
H3c2 | 0.0441 (10) | 0.4161 (3) | 1.100 (3) | 0.05070* | |
H4c1 | −0.0481 (18) | 0.3882 (3) | 0.7638 (17) | 0.05070* | |
H4c2 | −0.1921 (10) | 0.3650 (3) | 0.905 (4) | 0.05070* | |
H5c1 | −0.092 (2) | 0.3387 (3) | 1.2548 (15) | 0.05070* | |
H5c2 | 0.0423 (9) | 0.3609 (3) | 1.088 (4) | 0.05070* | |
H6c1 | −0.0603 (18) | 0.3302 (3) | 0.7743 (17) | 0.05070* | |
H6c2 | −0.2041 (10) | 0.3100 (3) | 0.911 (4) | 0.05070* | |
H7c1 | −0.1268 (19) | 0.2792 (3) | 1.2581 (16) | 0.05070* | |
H7c2 | 0.0145 (10) | 0.2995 (3) | 1.116 (4) | 0.05070* | |
H8c1 | −0.0924 (19) | 0.2745 (3) | 0.7669 (16) | 0.05070* | |
H8c2 | −0.2330 (9) | 0.2531 (3) | 0.917 (4) | 0.05070* | |
H9c1 | −0.146 (2) | 0.2220 (3) | 1.2488 (15) | 0.05070* | |
H9c2 | −0.0122 (9) | 0.2419 (3) | 1.084 (4) | 0.05070* | |
H10c1 | −0.130 (2) | 0.2127 (3) | 0.7614 (16) | 0.05070* | |
H10c2 | −0.2670 (9) | 0.1936 (3) | 0.920 (4) | 0.05070* | |
H11c1 | −0.2045 (17) | 0.1605 (3) | 1.232 (2) | 0.05070* | |
H11c2 | −0.0500 (11) | 0.1846 (3) | 1.149 (3) | 0.05070* | |
H12c1 | −0.0974 (16) | 0.1614 (3) | 0.795 (2) | 0.05070* | |
H12c2 | −0.2554 (12) | 0.1408 (3) | 0.845 (3) | 0.05070* | |
H13c1 | −0.2141 (17) | 0.1057 (3) | 1.2431 (19) | 0.05070* | |
H13c2 | −0.0665 (11) | 0.1225 (3) | 1.139 (3) | 0.05070* | |
H14c1 | −0.1699 (19) | 0.0996 (3) | 0.7653 (17) | 0.05070* | |
H14c2 | −0.3114 (10) | 0.0799 (3) | 0.906 (4) | 0.05070* | |
H15c1 | −0.2616 (17) | 0.0417 (4) | 1.208 (3) | 0.05070* | |
H15c2 | −0.1042 (12) | 0.0653 (4) | 1.141 (4) | 0.05070* | |
H15c3 | −0.211 (2) | 0.0423 (4) | 0.945 (3) | 0.05070* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
? | ? | ? | ? | ? | ? | ? |
Geometric parameters (Å, º) top
O1a—C1 | 1.455 (11) | C6b—H6b1 | 1.010 (14) |
O1a—C1a | 1.352 (8) | C6b—H6b2 | 0.991 (15) |
O2a—C1a | 1.190 (9) | C7b—C8b | 1.511 (13) |
O1b—C2 | 1.432 (11) | C7b—H7b1 | 0.999 (15) |
O1b—C1b | 1.351 (9) | C7b—H7b2 | 1.030 (15) |
O2b—C1b | 1.225 (9) | C8b—C9b | 1.511 (9) |
O1c—C3 | 1.472 (9) | C8b—H8b1 | 1.016 (15) |
O1c—C1c | 1.378 (8) | C8b—H8b2 | 0.994 (16) |
O2c—C1c | 1.229 (10) | C9b—C10b | 1.492 (12) |
C1—C2 | 1.488 (11) | C9b—H9b1 | 1.009 (16) |
C1—H11 | 0.979 (13) | C9b—H9b2 | 1.025 (18) |
C1—H12 | 1.042 (11) | C10b—C11b | 1.544 (10) |
C2—C3 | 1.539 (8) | C10b—H10b1 | 1.022 (15) |
C2—H2 | 1.012 (11) | C10b—H10b2 | 0.987 (17) |
C3—H31 | 0.99 (2) | C11b—C12b | 1.509 (11) |
C3—H32 | 1.010 (17) | C11b—H11b1 | 0.994 (15) |
C1a—C2a | 1.482 (12) | C11b—H11b2 | 0.996 (17) |
C2a—C3a | 1.538 (11) | C12b—C13b | 1.512 (12) |
C2a—H2a1 | 0.982 (15) | C12b—H12b1 | 1.015 (12) |
C2a—H2a2 | 1.036 (14) | C12b—H12b2 | 1.000 (11) |
C3a—C4a | 1.539 (12) | C13b—C14b | 1.493 (11) |
C3a—H3a1 | 0.986 (15) | C13b—H13b1 | 1.008 (12) |
C3a—H3a2 | 1.013 (14) | C13b—H13b2 | 1.027 (12) |
C4a—C5a | 1.492 (11) | C14b—C15b | 1.521 (12) |
C4a—H4a1 | 1.001 (15) | C14b—H14b1 | 1.017 (12) |
C4a—H4a2 | 1.031 (14) | C14b—H14b2 | 1.014 (13) |
C5a—C6a | 1.517 (11) | C15b—H15b1 | 1.022 (14) |
C5a—H5a1 | 1.006 (14) | C15b—H15b2 | 1.010 (17) |
C5a—H5a2 | 1.025 (14) | C15b—H15b3 | 0.99 (2) |
C6a—C7a | 1.528 (12) | C1c—C2c | 1.537 (10) |
C6a—H6a1 | 1.008 (13) | C2c—C3c | 1.564 (11) |
C6a—H6a2 | 0.999 (12) | C2c—H2c1 | 0.985 (10) |
C7a—C8a | 1.512 (11) | C2c—H2c2 | 0.981 (16) |
C7a—H7a1 | 0.975 (11) | C3c—C4c | 1.499 (11) |
C7a—H7a2 | 1.021 (13) | C3c—H3c1 | 0.994 (15) |
C8a—C9a | 1.507 (12) | C3c—H3c2 | 0.992 (13) |
C8a—H8a1 | 1.013 (12) | C4c—C5c | 1.553 (12) |
C8a—H8a2 | 1.004 (12) | C4c—H4c1 | 0.998 (14) |
C9a—C10a | 1.507 (11) | C4c—H4c2 | 1.001 (13) |
C9a—H9a1 | 1.018 (12) | C5c—C6c | 1.494 (11) |
C9a—H9a2 | 1.022 (12) | C5c—H5c1 | 0.980 (13) |
C10a—C11a | 1.514 (12) | C5c—H5c2 | 1.028 (12) |
C10a—H10a1 | 1.005 (14) | C6c—C7c | 1.519 (11) |
C10a—H10a2 | 1.013 (12) | C6c—H6c1 | 1.007 (15) |
C11a—C12a | 1.520 (10) | C6c—H6c2 | 1.020 (13) |
C11a—H11a1 | 1.009 (12) | C7c—C8c | 1.517 (11) |
C11a—H11a2 | 1.008 (12) | C7c—H7c1 | 0.987 (14) |
C12a—C13a | 1.538 (11) | C7c—H7c2 | 1.005 (13) |
C12a—H12a1 | 0.993 (14) | C8c—C9c | 1.512 (12) |
C12a—H12a2 | 1.001 (13) | C8c—H8c1 | 1.000 (14) |
C13a—C14a | 1.513 (12) | C8c—H8c2 | 1.018 (13) |
C13a—H13a1 | 0.994 (15) | C9c—C10c | 1.494 (11) |
C13a—H13a2 | 1.005 (13) | C9c—H9c1 | 1.012 (14) |
C14a—C15a | 1.512 (13) | C9c—H9c2 | 1.020 (13) |
C14a—H14a1 | 1.008 (13) | C10c—C11c | 1.531 (11) |
C14a—H14a2 | 1.008 (12) | C10c—H10c1 | 0.994 (15) |
C15a—H15a1 | 1.004 (16) | C10c—H10c2 | 1.008 (13) |
C15a—H15a2 | 1.019 (13) | C11c—C12c | 1.484 (12) |
C15a—H15a3 | 1.00 (2) | C11c—H11c1 | 1.007 (16) |
C1b—C2b | 1.465 (13) | C11c—H11c2 | 1.013 (14) |
C2b—C3b | 1.543 (12) | C12c—C13c | 1.541 (10) |
C2b—H2b1 | 1.012 (14) | C12c—H12c1 | 0.997 (17) |
C2b—H2b2 | 0.986 (15) | C12c—H12c2 | 1.028 (15) |
C3b—C4b | 1.490 (12) | C13c—C14c | 1.503 (11) |
C3b—H3b1 | 1.017 (13) | C13c—H13c1 | 0.999 (16) |
C3b—H3b2 | 1.006 (15) | C13c—H13c2 | 1.004 (15) |
C4b—C5b | 1.523 (12) | C14c—C15c | 1.510 (12) |
C4b—H4b1 | 1.025 (13) | C14c—H14c1 | 1.008 (14) |
C4b—H4b2 | 1.026 (14) | C14c—H14c2 | 1.024 (14) |
C5b—C6b | 1.546 (11) | C15c—H15c1 | 1.008 (18) |
C5b—H5b1 | 1.017 (13) | C15c—H15c2 | 1.028 (16) |
C5b—H5b2 | 0.962 (12) | C15c—H15c3 | 1.00 (2) |
C6b—C7b | 1.506 (10) | | |
| | | |
C1—O1a—C1a | 115.5 (6) | C6b—C7b—C8b | 116.5 (6) |
C2—O1b—C1b | 116.4 (7) | C6b—C7b—H7b1 | 109.6 (10) |
C3—O1c—C1c | 108.8 (5) | C6b—C7b—H7b2 | 107.2 (12) |
O1a—C1—C2 | 107.4 (6) | C8b—C7b—H7b1 | 109.1 (14) |
O1a—C1—H11 | 110.7 (11) | C8b—C7b—H7b2 | 106.0 (10) |
O1a—C1—H12 | 106.2 (14) | H7b1—C7b—H7b2 | 108.1 (12) |
C2—C1—H11 | 114.4 (16) | C7b—C8b—C9b | 113.5 (6) |
C2—C1—H12 | 108.4 (9) | C7b—C8b—H8b1 | 107.1 (14) |
H11—C1—H12 | 109.4 (16) | C7b—C8b—H8b2 | 109.5 (11) |
O1b—C2—C1 | 107.2 (6) | C9b—C8b—H8b1 | 107.4 (9) |
O1b—C2—C3 | 107.2 (7) | C9b—C8b—H8b2 | 109.3 (12) |
O1b—C2—H2 | 109.0 (9) | H8b1—C8b—H8b2 | 109.9 (13) |
C1—C2—C3 | 114.3 (5) | C8b—C9b—C10b | 115.7 (6) |
C1—C2—H2 | 110.9 (11) | C8b—C9b—H9b1 | 108.1 (9) |
C3—C2—H2 | 108.0 (8) | C8b—C9b—H9b2 | 106.9 (12) |
O1c—C3—C2 | 106.0 (5) | C10b—C9b—H9b1 | 109.9 (14) |
O1c—C3—H31 | 110.1 (8) | C10b—C9b—H9b2 | 108.2 (9) |
O1c—C3—H32 | 108.7 (12) | H9b1—C9b—H9b2 | 107.7 (13) |
C2—C3—H31 | 111.2 (11) | C9b—C10b—C11b | 113.7 (6) |
C2—C3—H32 | 108.5 (8) | C9b—C10b—H10b1 | 108.4 (14) |
H31—C3—H32 | 112.1 (14) | C9b—C10b—H10b2 | 111.1 (9) |
O1a—C1a—O2a | 121.4 (8) | C11b—C10b—H10b1 | 105.3 (9) |
O1a—C1a—C2a | 112.1 (6) | C11b—C10b—H10b2 | 108.1 (13) |
O2a—C1a—C2a | 126.3 (7) | H10b1—C10b—H10b2 | 109.9 (13) |
C1a—C2a—C3a | 113.2 (7) | C10b—C11b—C12b | 112.4 (6) |
C1a—C2a—H2a1 | 110.6 (10) | C10b—C11b—H11b1 | 107.8 (9) |
C1a—C2a—H2a2 | 106.3 (15) | C10b—C11b—H11b2 | 106.9 (14) |
C3a—C2a—H2a1 | 110.6 (15) | C12b—C11b—H11b1 | 108.9 (14) |
C3a—C2a—H2a2 | 106.2 (9) | C12b—C11b—H11b2 | 108.6 (8) |
H2a1—C2a—H2a2 | 109.7 (16) | H11b1—C11b—H11b2 | 112.3 (16) |
C2a—C3a—C4a | 112.1 (6) | C11b—C12b—C13b | 114.3 (7) |
C2a—C3a—H3a1 | 109.8 (15) | C11b—C12b—H12b1 | 107.6 (15) |
C2a—C3a—H3a2 | 107.6 (9) | C11b—C12b—H12b2 | 108.4 (9) |
C4a—C3a—H3a1 | 109.6 (9) | C13b—C12b—H12b1 | 108.0 (10) |
C4a—C3a—H3a2 | 107.4 (14) | C13b—C12b—H12b2 | 109.0 (16) |
H3a1—C3a—H3a2 | 110.3 (15) | H12b1—C12b—H12b2 | 109.3 (18) |
C3a—C4a—C5a | 114.2 (6) | C12b—C13b—C14b | 116.2 (7) |
C3a—C4a—H4a1 | 108.3 (9) | C12b—C13b—H13b1 | 108.3 (10) |
C3a—C4a—H4a2 | 106.1 (14) | C12b—C13b—H13b2 | 106.9 (16) |
C5a—C4a—H4a1 | 110.8 (15) | C14b—C13b—H13b1 | 109.3 (15) |
C5a—C4a—H4a2 | 108.2 (9) | C14b—C13b—H13b2 | 108.2 (9) |
H4a1—C4a—H4a2 | 109.0 (15) | H13b1—C13b—H13b2 | 107.7 (18) |
C4a—C5a—C6a | 116.2 (6) | C13b—C14b—C15b | 116.4 (7) |
C4a—C5a—H5a1 | 109.8 (15) | C13b—C14b—H14b1 | 108.8 (15) |
C4a—C5a—H5a2 | 107.8 (9) | C13b—C14b—H14b2 | 108.9 (9) |
C6a—C5a—H5a1 | 108.5 (9) | C15b—C14b—H14b1 | 107.3 (10) |
C6a—C5a—H5a2 | 106.8 (14) | C15b—C14b—H14b2 | 107.3 (16) |
H5a1—C5a—H5a2 | 107.3 (17) | H14b1—C14b—H14b2 | 107.8 (18) |
C5a—C6a—C7a | 114.6 (6) | C14b—C15b—H15b1 | 107.3 (11) |
C5a—C6a—H6a1 | 107.7 (9) | C14b—C15b—H15b2 | 107.9 (19) |
C5a—C6a—H6a2 | 109.1 (15) | C14b—C15b—H15b3 | 115.8 (14) |
C7a—C6a—H6a1 | 106.9 (16) | H15b1—C15b—H15b2 | 108 (2) |
C7a—C6a—H6a2 | 108.3 (9) | H15b1—C15b—H15b3 | 108 (2) |
H6a1—C6a—H6a2 | 110.2 (18) | H15b2—C15b—H15b3 | 109.4 (15) |
C6a—C7a—C8a | 113.3 (6) | O1c—C1c—O2c | 115.1 (6) |
C6a—C7a—H7a1 | 110.2 (17) | O1c—C1c—C2c | 104.8 (6) |
C6a—C7a—H7a2 | 105.6 (9) | O2c—C1c—C2c | 124.4 (8) |
C8a—C7a—H7a1 | 110.3 (10) | C1c—C2c—C3c | 107.5 (8) |
C8a—C7a—H7a2 | 106.9 (14) | C1c—C2c—H2c1 | 110.1 (10) |
H7a1—C7a—H7a2 | 110.5 (19) | C1c—C2c—H2c2 | 110.0 (9) |
C7a—C8a—C9a | 115.2 (7) | C3c—C2c—H2c1 | 107.1 (11) |
C7a—C8a—H8a1 | 106.8 (9) | C3c—C2c—H2c2 | 107.2 (11) |
C7a—C8a—H8a2 | 108.0 (15) | H2c1—C2c—H2c2 | 115 (2) |
C9a—C8a—H8a1 | 107.8 (16) | C2c—C3c—C4c | 110.4 (6) |
C9a—C8a—H8a2 | 109.6 (10) | C2c—C3c—H3c1 | 106.6 (15) |
H8a1—C8a—H8a2 | 109.4 (19) | C2c—C3c—H3c2 | 106.7 (9) |
C8a—C9a—C10a | 118.1 (7) | C4c—C3c—H3c1 | 110.1 (9) |
C8a—C9a—H9a1 | 108.0 (16) | C4c—C3c—H3c2 | 110.1 (14) |
C8a—C9a—H9a2 | 107.6 (10) | H3c1—C3c—H3c2 | 112.8 (15) |
C10a—C9a—H9a1 | 108.1 (9) | C3c—C4c—C5c | 112.9 (6) |
C10a—C9a—H9a2 | 107.5 (15) | C3c—C4c—H4c1 | 108.8 (9) |
H9a1—C9a—H9a2 | 107.2 (17) | C3c—C4c—H4c2 | 109.1 (15) |
C9a—C10a—C11a | 115.4 (6) | C5c—C4c—H4c1 | 107.1 (15) |
C9a—C10a—H10a1 | 108.5 (9) | C5c—C4c—H4c2 | 107.2 (10) |
C9a—C10a—H10a2 | 108.6 (15) | H4c1—C4c—H4c2 | 111.9 (16) |
C11a—C10a—H10a1 | 108.0 (16) | C4c—C5c—C6c | 113.2 (6) |
C11a—C10a—H10a2 | 107.1 (10) | C4c—C5c—H5c1 | 109.2 (16) |
H10a1—C10a—H10a2 | 109.1 (17) | C4c—C5c—H5c2 | 104.9 (9) |
C10a—C11a—C12a | 115.0 (6) | C6c—C5c—H5c1 | 111.6 (10) |
C10a—C11a—H11a1 | 108.6 (16) | C6c—C5c—H5c2 | 108.2 (14) |
C10a—C11a—H11a2 | 108.2 (9) | H5c1—C5c—H5c2 | 109.5 (17) |
C12a—C11a—H11a1 | 107.7 (9) | C5c—C6c—C7c | 115.5 (6) |
C12a—C11a—H11a2 | 108.0 (14) | C5c—C6c—H6c1 | 109.7 (9) |
H11a1—C11a—H11a2 | 109.4 (19) | C5c—C6c—H6c2 | 108.1 (14) |
C11a—C12a—C13a | 112.2 (6) | C7c—C6c—H6c1 | 107.3 (15) |
C11a—C12a—H12a1 | 109.6 (9) | C7c—C6c—H6c2 | 106.8 (9) |
C11a—C12a—H12a2 | 109.1 (14) | H6c1—C6c—H6c2 | 109.3 (16) |
C13a—C12a—H12a1 | 107.6 (15) | C6c—C7c—C8c | 111.8 (6) |
C13a—C12a—H12a2 | 107.1 (9) | C6c—C7c—H7c1 | 109.4 (15) |
H12a1—C12a—H12a2 | 111.1 (18) | C6c—C7c—H7c2 | 107.2 (9) |
C12a—C13a—C14a | 111.7 (6) | C8c—C7c—H7c1 | 109.7 (9) |
C12a—C13a—H13a1 | 107.8 (15) | C8c—C7c—H7c2 | 107.9 (14) |
C12a—C13a—H13a2 | 107.2 (9) | H7c1—C7c—H7c2 | 110.9 (16) |
C14a—C13a—H13a1 | 109.9 (9) | C7c—C8c—C9c | 115.0 (6) |
C14a—C13a—H13a2 | 109.1 (14) | C7c—C8c—H8c1 | 107.8 (9) |
H13a1—C13a—H13a2 | 111.2 (16) | C7c—C8c—H8c2 | 106.6 (14) |
C13a—C14a—C15a | 114.3 (6) | C9c—C8c—H8c1 | 109.8 (15) |
C13a—C14a—H14a1 | 108.3 (10) | C9c—C8c—H8c2 | 107.8 (9) |
C13a—C14a—H14a2 | 108.4 (15) | H8c1—C8c—H8c2 | 109.8 (17) |
C15a—C14a—H14a1 | 108.1 (16) | C8c—C9c—C10c | 116.7 (6) |
C15a—C14a—H14a2 | 108.5 (10) | C8c—C9c—H9c1 | 108.8 (16) |
H14a1—C14a—H14a2 | 109.1 (17) | C8c—C9c—H9c2 | 107.2 (9) |
C14a—C15a—H15a1 | 108.6 (18) | C10c—C9c—H9c1 | 108.4 (9) |
C14a—C15a—H15a2 | 106.9 (11) | C10c—C9c—H9c2 | 107.9 (15) |
C14a—C15a—H15a3 | 115.5 (13) | H9c1—C9c—H9c2 | 107.5 (18) |
H15a1—C15a—H15a2 | 108.5 (18) | C9c—C10c—C11c | 113.2 (6) |
H15a1—C15a—H15a3 | 108.8 (15) | C9c—C10c—H10c1 | 109.9 (9) |
H15a2—C15a—H15a3 | 108 (2) | C9c—C10c—H10c2 | 108.6 (15) |
O1b—C1b—O2b | 120.6 (8) | C11c—C10c—H10c1 | 107.4 (15) |
O1b—C1b—C2b | 112.2 (6) | C11c—C10c—H10c2 | 106.6 (9) |
O2b—C1b—C2b | 125.5 (9) | H10c1—C10c—H10c2 | 111.2 (17) |
C1b—C2b—C3b | 110.8 (7) | C10c—C11c—C12c | 116.5 (6) |
C1b—C2b—H2b1 | 108.5 (15) | C10c—C11c—H11c1 | 105.9 (14) |
C1b—C2b—H2b2 | 110.9 (10) | C10c—C11c—H11c2 | 105.8 (10) |
C3b—C2b—H2b1 | 106.1 (10) | C12c—C11c—H11c1 | 110.0 (9) |
C3b—C2b—H2b2 | 108.7 (15) | C12c—C11c—H11c2 | 109.5 (14) |
H2b1—C2b—H2b2 | 111.7 (15) | H11c1—C11c—H11c2 | 108.8 (14) |
C2b—C3b—C4b | 114.9 (6) | C11c—C12c—C13c | 117.0 (6) |
C2b—C3b—H3b1 | 106.0 (9) | C11c—C12c—H12c1 | 110.0 (9) |
C2b—C3b—H3b2 | 106.1 (15) | C11c—C12c—H12c2 | 108.0 (14) |
C4b—C3b—H3b1 | 109.8 (14) | C13c—C12c—H12c1 | 107.9 (13) |
C4b—C3b—H3b2 | 110.8 (9) | C13c—C12c—H12c2 | 105.4 (9) |
H3b1—C3b—H3b2 | 109.1 (15) | H12c1—C12c—H12c2 | 108.1 (14) |
C3b—C4b—C5b | 116.8 (6) | C12c—C13c—C14c | 114.0 (6) |
C3b—C4b—H4b1 | 109.3 (14) | C12c—C13c—H13c1 | 107.8 (14) |
C3b—C4b—H4b2 | 109.3 (9) | C12c—C13c—H13c2 | 107.4 (9) |
C5b—C4b—H4b1 | 107.1 (10) | C14c—C13c—H13c1 | 108.8 (8) |
C5b—C4b—H4b2 | 106.5 (15) | C14c—C13c—H13c2 | 108.9 (14) |
H4b1—C4b—H4b2 | 107.5 (15) | H13c1—C13c—H13c2 | 110.0 (15) |
C4b—C5b—C6b | 110.2 (6) | C13c—C14c—C15c | 117.2 (6) |
C4b—C5b—H5b1 | 106.5 (9) | C13c—C14c—H14c1 | 108.8 (9) |
C4b—C5b—H5b2 | 112.1 (17) | C13c—C14c—H14c2 | 107.3 (15) |
C6b—C5b—H5b1 | 105.7 (14) | C15c—C14c—H14c1 | 108.0 (15) |
C6b—C5b—H5b2 | 109.9 (9) | C15c—C14c—H14c2 | 107.1 (10) |
H5b1—C5b—H5b2 | 112.2 (18) | H14c1—C14c—H14c2 | 108.0 (17) |
C5b—C6b—C7b | 112.0 (6) | C14c—C15c—H15c1 | 108.5 (16) |
C5b—C6b—H6b1 | 106.2 (14) | C14c—C15c—H15c2 | 107.4 (11) |
C5b—C6b—H6b2 | 107.6 (8) | C14c—C15c—H15c3 | 115.8 (12) |
C7b—C6b—H6b1 | 108.8 (9) | H15c1—C15c—H15c2 | 108.2 (17) |
C7b—C6b—H6b2 | 110.7 (14) | H15c1—C15c—H15c3 | 108.9 (14) |
H6b1—C6b—H6b2 | 111.4 (16) | H15c2—C15c—H15c3 | 108 (2) |
(C17C17C17)
β-1,2,3-tris(heptadecanoyl)glycerol
top
Crystal data top
C54H104O6 | γ = 120.577 (2)° |
Mr = 849.42 | V = 2725.82 (8) Å3 |
Triclinic, P_1 | Z = 2 |
Hall symbol: -p_1 | Dx = 1.034 Mg m−3 |
a = 11.86642 (18) Å | Synchrotron radiation, λ = 0.850047 Å |
b = 51.4495 (11) Å | T = 243 K |
c = 5.43208 (7) Å | white |
α = 72.765 (2)° | cylinder, × 1.5 mm mm |
β = 100.095 (1)° | |
Data collection top
ESRF BM16 diffractometer | Data collection mode: transmission |
Radiation source: synchrotron | Scan method: continuous |
Si(111) monochromator | 2θmin = 1.500°, 2θmax = 50.000°, 2θstep = 0.005° |
Refinement top
Refinement on Inet | 546 parameters |
Rp = 6.8 | 481 restraints |
Rwp = 8.9 | H-atom parameters not refined |
13811 data points | Background function: polynomal |
Profile function: split-type pseudo-Voigt | Preferred orientation correction: 'Ahtee and Jarvinnen' |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
O1a | 0.3397 (15) | 0.45890 (16) | 0.6104 (18) | 0.051 (4)* | |
O2a | 0.298 (2) | 0.4230 (3) | 0.9997 (16) | 0.05070* | |
O1b | 0.3477 (12) | 0.52509 (15) | 0.7199 (17) | 0.05070* | |
O2b | 0.378 (2) | 0.5614 (3) | 0.3273 (16) | 0.05070* | |
O1c | 0.1026 (7) | 0.4715 (3) | 0.6993 (18) | 0.05070* | |
O2c | −0.0770 (11) | 0.4603 (3) | 0.4775 (18) | 0.05070* | |
C1 | 0.3748 (9) | 0.48280 (16) | 0.7420 (18) | 0.0234 (7)* | |
C2 | 0.3305 (6) | 0.50453 (14) | 0.5606 (17) | 0.02340* | |
C3 | 0.1875 (6) | 0.4898 (2) | 0.4795 (17) | 0.02340* | |
C1a | 0.307 (2) | 0.42966 (17) | 0.7558 (18) | 0.02340* | |
C2a | 0.2634 (11) | 0.40596 (15) | 0.5990 (18) | 0.02340* | |
C3a | 0.2807 (10) | 0.37810 (17) | 0.7671 (19) | 0.02340* | |
C4a | 0.2330 (10) | 0.35421 (15) | 0.622 (2) | 0.02340* | |
C5a | 0.2579 (10) | 0.32765 (17) | 0.7453 (18) | 0.02340* | |
C6a | 0.2025 (10) | 0.30212 (16) | 0.5886 (18) | 0.02340* | |
C7a | 0.2508 (10) | 0.27943 (15) | 0.7014 (19) | 0.02340* | |
C8a | 0.1929 (10) | 0.25202 (15) | 0.5766 (18) | 0.02340* | |
C9a | 0.2087 (10) | 0.22323 (15) | 0.7475 (18) | 0.02340* | |
C10a | 0.1612 (10) | 0.19892 (15) | 0.607 (2) | 0.02340* | |
C11a | 0.2070 (10) | 0.17550 (16) | 0.729 (2) | 0.02340* | |
C12a | 0.1453 (10) | 0.14759 (15) | 0.608 (2) | 0.02340* | |
C13a | 0.1925 (10) | 0.12319 (15) | 0.752 (2) | 0.02340* | |
C14a | 0.1237 (10) | 0.09466 (15) | 0.6270 (19) | 0.02340* | |
C15a | 0.1469 (10) | 0.06786 (15) | 0.7664 (18) | 0.02340* | |
C16a | 0.1096 (10) | 0.04374 (17) | 0.6079 (17) | 0.02340* | |
C17a | 0.1518 (11) | 0.02023 (19) | 0.762 (2) | 0.02340* | |
C1b | 0.3657 (18) | 0.55346 (19) | 0.5684 (18) | 0.02340* | |
C2b | 0.4076 (11) | 0.57754 (15) | 0.7216 (18) | 0.02340* | |
C3b | 0.3802 (10) | 0.60416 (16) | 0.5709 (18) | 0.02340* | |
C4b | 0.4274 (10) | 0.62825 (15) | 0.7316 (18) | 0.02340* | |
C5b | 0.4009 (10) | 0.65508 (15) | 0.6006 (18) | 0.02340* | |
C6b | 0.4507 (10) | 0.67945 (15) | 0.7483 (18) | 0.02340* | |
C7b | 0.4219 (10) | 0.70629 (15) | 0.6028 (18) | 0.02340* | |
C8b | 0.4725 (10) | 0.73147 (15) | 0.7502 (18) | 0.02340* | |
C9b | 0.4412 (10) | 0.75689 (15) | 0.6035 (17) | 0.02340* | |
C10b | 0.4795 (10) | 0.78087 (15) | 0.7533 (17) | 0.02340* | |
C11b | 0.4714 (10) | 0.81062 (15) | 0.5961 (18) | 0.02340* | |
C12b | 0.5131 (10) | 0.83522 (15) | 0.7399 (18) | 0.02340* | |
C13b | 0.4836 (10) | 0.86147 (15) | 0.5991 (18) | 0.02340* | |
C14b | 0.5338 (10) | 0.88674 (15) | 0.7431 (19) | 0.02340* | |
C15b | 0.4958 (10) | 0.91258 (15) | 0.594 (2) | 0.02340* | |
C16b | 0.5502 (10) | 0.94021 (16) | 0.7237 (19) | 0.02340* | |
C17b | 0.5399 (11) | 0.96731 (17) | 0.551 (2) | 0.02340* | |
C1c | −0.0176 (8) | 0.4571 (3) | 0.6872 (17) | 0.02340* | |
C2c | −0.0902 (8) | 0.43801 (16) | 0.9403 (17) | 0.02340* | |
C3c | −0.0424 (10) | 0.41450 (16) | 1.0856 (17) | 0.02340* | |
C4c | −0.0864 (10) | 0.39073 (16) | 0.9247 (18) | 0.02340* | |
C5c | −0.0454 (10) | 0.36525 (15) | 1.0623 (18) | 0.02340* | |
C6c | −0.1053 (10) | 0.33827 (15) | 0.9274 (18) | 0.02340* | |
C7c | −0.0797 (10) | 0.31231 (15) | 1.0733 (18) | 0.02340* | |
C8c | −0.1352 (10) | 0.28508 (15) | 0.9489 (18) | 0.02340* | |
C9c | −0.0942 (10) | 0.25986 (15) | 1.0893 (19) | 0.02340* | |
C10c | −0.1573 (10) | 0.23326 (15) | 0.952 (2) | 0.02340* | |
C11c | −0.1197 (10) | 0.20802 (15) | 1.0845 (19) | 0.02340* | |
C12c | −0.1747 (10) | 0.18291 (16) | 0.9337 (18) | 0.02340* | |
C13c | −0.1374 (10) | 0.15666 (15) | 1.0677 (18) | 0.02340* | |
C14c | −0.1817 (10) | 0.13204 (15) | 0.9328 (18) | 0.02340* | |
C15c | −0.1551 (10) | 0.10504 (15) | 1.0782 (18) | 0.02340* | |
C16c | −0.2298 (9) | 0.07660 (16) | 0.946 (2) | 0.02340* | |
C17c | −0.1816 (10) | 0.05413 (18) | 1.051 (2) | 0.02340* | |
H11 | 0.4732 (10) | 0.4942 (3) | 0.774 (4) | 0.05070* | |
H12 | 0.330 (2) | 0.4736 (4) | 0.9114 (18) | 0.05070* | |
H2 | 0.3728 (9) | 0.5094 (3) | 0.3944 (18) | 0.05070* | |
H31 | 0.1670 (12) | 0.5071 (3) | 0.379 (3) | 0.05070* | |
H32 | 0.1718 (11) | 0.4763 (4) | 0.363 (3) | 0.05070* | |
H2a1 | 0.1676 (12) | 0.3982 (3) | 0.549 (4) | 0.05070* | |
H2a2 | 0.317 (2) | 0.4156 (3) | 0.443 (2) | 0.05070* | |
H3a1 | 0.3759 (12) | 0.3855 (3) | 0.814 (4) | 0.05070* | |
H3a2 | 0.2286 (19) | 0.3691 (3) | 0.927 (2) | 0.05070* | |
H4a1 | 0.1342 (10) | 0.3457 (3) | 0.592 (4) | 0.05070* | |
H4a2 | 0.274 (2) | 0.3648 (3) | 0.446 (2) | 0.05070* | |
H5a1 | 0.3551 (10) | 0.3358 (3) | 0.770 (4) | 0.05070* | |
H5a2 | 0.216 (2) | 0.3171 (3) | 0.9192 (18) | 0.05070* | |
H6a1 | 0.1042 (9) | 0.2907 (3) | 0.595 (4) | 0.05070* | |
H6a2 | 0.231 (2) | 0.3125 (3) | 0.4066 (16) | 0.05070* | |
H7a1 | 0.3487 (9) | 0.2909 (3) | 0.686 (4) | 0.05070* | |
H7a2 | 0.228 (2) | 0.2708 (3) | 0.8903 (16) | 0.05070* | |
H8a1 | 0.0960 (11) | 0.2446 (3) | 0.544 (4) | 0.05070* | |
H8a2 | 0.237 (2) | 0.2592 (3) | 0.4092 (19) | 0.05070* | |
H9a1 | 0.3045 (11) | 0.2307 (3) | 0.794 (4) | 0.05070* | |
H9a2 | 0.1575 (19) | 0.2145 (3) | 0.908 (2) | 0.05070* | |
H10a1 | 0.0626 (10) | 0.1876 (3) | 0.604 (4) | 0.05070* | |
H10a2 | 0.193 (2) | 0.2090 (3) | 0.4263 (17) | 0.05070* | |
H11a1 | 0.3050 (9) | 0.1865 (3) | 0.715 (4) | 0.05070* | |
H11a2 | 0.184 (2) | 0.1676 (3) | 0.9172 (17) | 0.05070* | |
H12a1 | 0.0467 (9) | 0.1368 (3) | 0.617 (4) | 0.05070* | |
H12a2 | 0.170 (2) | 0.1550 (3) | 0.4214 (17) | 0.05070* | |
H13a1 | 0.2893 (9) | 0.1332 (3) | 0.736 (4) | 0.05070* | |
H13a2 | 0.168 (2) | 0.1156 (3) | 0.9369 (17) | 0.05070* | |
H14a1 | 0.0269 (9) | 0.0870 (3) | 0.621 (4) | 0.05070* | |
H14a2 | 0.157 (2) | 0.1024 (3) | 0.4474 (18) | 0.05070* | |
H15a1 | 0.2431 (11) | 0.0765 (3) | 0.819 (4) | 0.05070* | |
H15a2 | 0.0935 (19) | 0.0568 (3) | 0.928 (2) | 0.05070* | |
H16a1 | 0.0113 (11) | 0.0325 (3) | 0.576 (4) | 0.05070* | |
H16a2 | 0.154 (2) | 0.0543 (3) | 0.4379 (18) | 0.05070* | |
H17a1 | 0.2482 (12) | 0.0313 (4) | 0.806 (5) | 0.05070* | |
H17a2 | 0.101 (2) | 0.0083 (4) | 0.925 (3) | 0.05070* | |
H17a3 | 0.133 (2) | 0.0055 (3) | 0.654 (3) | 0.05070* | |
H2b1 | 0.358 (2) | 0.5673 (3) | 0.885 (2) | 0.05070* | |
H2b2 | 0.5043 (11) | 0.5868 (3) | 0.760 (4) | 0.05070* | |
H3b1 | 0.428 (2) | 0.6142 (3) | 0.4051 (19) | 0.05070* | |
H3b2 | 0.2833 (11) | 0.5953 (3) | 0.534 (4) | 0.05070* | |
H4b1 | 0.382 (2) | 0.6175 (3) | 0.9017 (19) | 0.05070* | |
H4b2 | 0.5252 (11) | 0.6370 (3) | 0.765 (4) | 0.05070* | |
H5b1 | 0.445 (2) | 0.6655 (3) | 0.4291 (19) | 0.05070* | |
H5b2 | 0.3037 (10) | 0.6465 (3) | 0.573 (4) | 0.05070* | |
H6b1 | 0.408 (2) | 0.6695 (3) | 0.9192 (18) | 0.05070* | |
H6b2 | 0.5484 (10) | 0.6882 (3) | 0.774 (4) | 0.05070* | |
H7b1 | 0.465 (2) | 0.7161 (3) | 0.4306 (18) | 0.05070* | |
H7b2 | 0.3242 (10) | 0.6975 (3) | 0.574 (4) | 0.05070* | |
H8b1 | 0.429 (2) | 0.7218 (3) | 0.9218 (18) | 0.05070* | |
H8b2 | 0.5698 (10) | 0.7406 (3) | 0.777 (4) | 0.05070* | |
H9b1 | 0.490 (2) | 0.7675 (3) | 0.4381 (19) | 0.05070* | |
H9b2 | 0.3441 (11) | 0.7472 (3) | 0.565 (4) | 0.05070* | |
H10b1 | 0.4205 (18) | 0.7708 (3) | 0.904 (2) | 0.05070* | |
H10b2 | 0.5730 (12) | 0.7876 (3) | 0.818 (3) | 0.05070* | |
H11b1 | 0.5283 (18) | 0.8202 (3) | 0.443 (2) | 0.05070* | |
H11b2 | 0.3771 (12) | 0.8038 (3) | 0.536 (4) | 0.05070* | |
H12b1 | 0.467 (2) | 0.8250 (3) | 0.9084 (19) | 0.05070* | |
H12b2 | 0.6107 (11) | 0.8447 (3) | 0.773 (4) | 0.05070* | |
H13b1 | 0.526 (2) | 0.8712 (3) | 0.4270 (18) | 0.05070* | |
H13b2 | 0.3861 (10) | 0.8524 (3) | 0.573 (4) | 0.05070* | |
H14b1 | 0.495 (2) | 0.8772 (3) | 0.9183 (18) | 0.05070* | |
H14b2 | 0.6320 (10) | 0.8967 (3) | 0.761 (4) | 0.05070* | |
H15b1 | 0.531 (2) | 0.9210 (3) | 0.4149 (18) | 0.05070* | |
H15b2 | 0.3973 (10) | 0.9025 (3) | 0.582 (4) | 0.05070* | |
H16b1 | 0.5005 (19) | 0.9330 (3) | 0.885 (2) | 0.05070* | |
H16b2 | 0.6461 (11) | 0.9472 (3) | 0.773 (4) | 0.05070* | |
H17b1 | 0.597 (2) | 0.9760 (4) | 0.399 (3) | 0.05070* | |
H17b2 | 0.4454 (12) | 0.9601 (4) | 0.490 (5) | 0.05070* | |
H17b3 | 0.568 (3) | 0.9842 (3) | 0.644 (3) | 0.05070* | |
H2c1 | −0.072 (2) | 0.4525 (3) | 1.050 (3) | 0.05070* | |
H2c2 | −0.1866 (8) | 0.4265 (3) | 0.900 (3) | 0.05070* | |
H3c1 | 0.0562 (10) | 0.4257 (3) | 1.105 (4) | 0.05070* | |
H3c2 | −0.082 (2) | 0.4036 (3) | 1.2610 (17) | 0.05070* | |
H4c1 | −0.1843 (10) | 0.3803 (3) | 0.901 (4) | 0.05070* | |
H4c2 | −0.044 (2) | 0.4018 (3) | 0.7525 (18) | 0.05070* | |
H5c1 | 0.0528 (9) | 0.3753 (3) | 1.063 (4) | 0.05070* | |
H5c2 | −0.076 (2) | 0.3566 (3) | 1.2450 (16) | 0.05070* | |
H6c1 | −0.2033 (10) | 0.3299 (3) | 0.909 (4) | 0.05070* | |
H6c2 | −0.068 (2) | 0.3465 (3) | 0.7512 (17) | 0.05070* | |
H7c1 | 0.0183 (10) | 0.3210 (3) | 1.096 (4) | 0.05070* | |
H7c2 | −0.119 (2) | 0.3041 (3) | 1.2492 (18) | 0.05070* | |
H8c1 | −0.2336 (9) | 0.2745 (3) | 0.949 (4) | 0.05070* | |
H8c2 | −0.105 (2) | 0.2932 (3) | 0.7675 (17) | 0.05070* | |
H9c1 | 0.0034 (9) | 0.2698 (3) | 1.087 (4) | 0.05070* | |
H9c2 | −0.125 (2) | 0.2514 (3) | 1.2708 (17) | 0.05070* | |
H10c1 | −0.2558 (9) | 0.2239 (3) | 0.952 (4) | 0.05070* | |
H10c2 | −0.128 (2) | 0.2422 (3) | 0.7677 (17) | 0.05070* | |
H11c1 | −0.0215 (10) | 0.2175 (3) | 1.097 (4) | 0.05070* | |
H11c2 | −0.156 (2) | 0.1978 (3) | 1.2629 (18) | 0.05070* | |
H12c1 | −0.2727 (10) | 0.1733 (3) | 0.924 (4) | 0.05070* | |
H12c2 | −0.138 (2) | 0.1929 (3) | 0.7571 (17) | 0.05070* | |
H13c1 | −0.0384 (10) | 0.1671 (3) | 1.088 (4) | 0.05070* | |
H13c2 | −0.176 (2) | 0.1467 (3) | 1.2456 (17) | 0.05070* | |
H14c1 | −0.2798 (11) | 0.1226 (3) | 0.901 (4) | 0.05070* | |
H14c2 | −0.137 (2) | 0.1413 (3) | 0.7632 (18) | 0.05070* | |
H15c1 | −0.0585 (9) | 0.1130 (3) | 1.079 (4) | 0.05070* | |
H15c2 | −0.186 (2) | 0.0980 (3) | 1.2583 (17) | 0.05070* | |
H16c1 | −0.3268 (9) | 0.0659 (3) | 0.975 (4) | 0.05070* | |
H16c2 | −0.215 (2) | 0.0848 (3) | 0.7528 (17) | 0.05070* | |
H17c1 | −0.0876 (12) | 0.0638 (4) | 1.006 (5) | 0.05070* | |
H17c2 | −0.189 (3) | 0.0473 (5) | 1.245 (2) | 0.05070* | |
H17c3 | −0.237 (2) | 0.0353 (3) | 0.977 (4) | 0.05070* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
? | ? | ? | ? | ? | ? | ? |
Geometric parameters (Å, º) top
O1a—C1 | 1.446 (15) | C7b—H7b1 | 1.009 (16) |
O1a—C1a | 1.358 (12) | C7b—H7b2 | 1.010 (15) |
O2a—C1a | 1.275 (14) | C8b—C9b | 1.502 (14) |
O1b—C2 | 1.473 (14) | C8b—H8b1 | 1.008 (16) |
O1b—C1b | 1.373 (13) | C8b—H8b2 | 1.002 (15) |
O2b—C1b | 1.262 (13) | C9b—C10b | 1.512 (14) |
O1c—C3 | 1.456 (12) | C9b—H9b1 | 1.005 (16) |
O1c—C1c | 1.228 (10) | C9b—H9b2 | 1.007 (15) |
O2c—C1c | 1.244 (13) | C10b—C11b | 1.558 (13) |
C1—C2 | 1.503 (12) | C10b—H10b1 | 1.004 (18) |
C1—H11 | 1.015 (14) | C10b—H10b2 | 1.009 (17) |
C1—H12 | 1.004 (16) | C11b—C12b | 1.507 (14) |
C2—C3 | 1.509 (9) | C11b—H11b1 | 1.005 (18) |
C2—H2 | 1.013 (15) | C11b—H11b2 | 1.011 (17) |
C3—H31 | 1.01 (2) | C12b—C13b | 1.519 (14) |
C3—H32 | 1.01 (2) | C12b—H12b1 | 1.004 (17) |
C1a—C2a | 1.517 (15) | C12b—H12b2 | 1.009 (15) |
C2a—C3a | 1.546 (14) | C13b—C14b | 1.519 (13) |
C2a—H2a1 | 1.010 (17) | C13b—H13b1 | 1.007 (16) |
C2a—H2a2 | 0.995 (19) | C13b—H13b2 | 1.004 (15) |
C3a—C4a | 1.472 (14) | C14b—C15b | 1.572 (14) |
C3a—H3a1 | 1.001 (17) | C14b—H14b1 | 1.004 (16) |
C3a—H3a2 | 1.004 (18) | C14b—H14b2 | 1.006 (15) |
C4a—C5a | 1.484 (14) | C15b—C16b | 1.560 (14) |
C4a—H4a1 | 1.023 (16) | C15b—H15b1 | 1.010 (16) |
C4a—H4a2 | 1.015 (16) | C15b—H15b2 | 1.008 (15) |
C5a—C6a | 1.572 (14) | C16b—C17b | 1.482 (14) |
C5a—H5a1 | 1.006 (16) | C16b—H16b1 | 1.01 (2) |
C5a—H5a2 | 1.012 (16) | C16b—H16b2 | 1.014 (17) |
C6a—C7a | 1.484 (15) | C17b—H17b1 | 1.00 (2) |
C6a—H6a1 | 1.006 (14) | C17b—H17b2 | 1.011 (19) |
C6a—H6a2 | 0.998 (14) | C17b—H17b3 | 1.01 (2) |
C7a—C8a | 1.529 (13) | C1c—C2c | 1.534 (12) |
C7a—H7a1 | 1.006 (14) | C2c—C3c | 1.544 (14) |
C7a—H7a2 | 1.013 (14) | C2c—H2c1 | 1.01 (2) |
C8a—C9a | 1.581 (13) | C2c—H2c2 | 1.003 (12) |
C8a—H8a1 | 1.011 (16) | C3c—C4c | 1.535 (14) |
C8a—H8a2 | 1.002 (18) | C3c—H3c1 | 1.009 (14) |
C9a—C10a | 1.470 (14) | C3c—H3c2 | 1.007 (14) |
C9a—H9a1 | 1.008 (16) | C4c—C5c | 1.567 (15) |
C9a—H9a2 | 1.003 (18) | C4c—H4c1 | 1.004 (15) |
C10a—C11a | 1.501 (15) | C4c—H4c2 | 1.004 (15) |
C10a—H10a1 | 1.007 (14) | C5c—C6c | 1.544 (13) |
C10a—H10a2 | 1.004 (15) | C5c—H5c1 | 1.005 (14) |
C11a—C12a | 1.535 (13) | C5c—H5c2 | 1.008 (15) |
C11a—H11a1 | 1.008 (14) | C6c—C7c | 1.485 (14) |
C11a—H11a2 | 1.010 (15) | C6c—H6c1 | 1.012 (16) |
C12a—C13a | 1.576 (14) | C6c—H6c2 | 1.006 (16) |
C12a—H12a1 | 1.012 (14) | C7c—C8c | 1.523 (13) |
C12a—H12a2 | 1.009 (15) | C7c—H7c1 | 1.010 (15) |
C13a—C14a | 1.568 (13) | C7c—H7c2 | 1.013 (17) |
C13a—H13a1 | 1.000 (14) | C8c—C9c | 1.559 (14) |
C13a—H13a2 | 1.000 (15) | C8c—H8c1 | 1.006 (14) |
C14a—C15a | 1.498 (13) | C8c—H8c2 | 1.002 (15) |
C14a—H14a1 | 1.005 (15) | C9c—C10c | 1.535 (13) |
C14a—H14a2 | 1.004 (16) | C9c—H9c1 | 1.000 (15) |
C15a—C16a | 1.555 (14) | C9c—H9c2 | 1.002 (15) |
C15a—H15a1 | 1.014 (16) | C10c—C11c | 1.525 (14) |
C15a—H15a2 | 1.015 (17) | C10c—H10c1 | 1.012 (15) |
C16a—C17a | 1.511 (16) | C10c—H10c2 | 1.010 (15) |
C16a—H16a1 | 1.014 (15) | C11c—C12c | 1.532 (14) |
C16a—H16a2 | 1.006 (16) | C11c—H11c1 | 1.007 (15) |
C17a—H17a1 | 1.006 (16) | C11c—H11c2 | 1.008 (15) |
C17a—H17a2 | 1.007 (19) | C12c—C13c | 1.569 (14) |
C17a—H17a3 | 1.01 (2) | C12c—H12c1 | 1.003 (15) |
C1b—C2b | 1.521 (15) | C12c—H12c2 | 0.999 (15) |
C2b—C3b | 1.532 (14) | C13c—C14c | 1.468 (13) |
C2b—H2b1 | 1.000 (17) | C13c—H13c1 | 1.014 (14) |
C2b—H2b2 | 1.003 (16) | C13c—H13c2 | 1.013 (15) |
C3b—C4b | 1.541 (14) | C14c—C15c | 1.537 (14) |
C3b—H3b1 | 1.004 (17) | C14c—H14c1 | 1.011 (15) |
C3b—H3b2 | 1.005 (16) | C14c—H14c2 | 1.004 (17) |
C4b—C5b | 1.514 (14) | C15c—C16c | 1.590 (13) |
C4b—H4b1 | 1.009 (16) | C15c—H15c1 | 1.001 (15) |
C4b—H4b2 | 1.013 (16) | C15c—H15c2 | 1.002 (16) |
C5b—C6b | 1.497 (13) | C16c—C17c | 1.469 (16) |
C5b—H5b1 | 1.008 (16) | C16c—H16c1 | 1.011 (14) |
C5b—H5b2 | 1.004 (15) | C16c—H16c2 | 1.016 (14) |
C6b—C7b | 1.545 (14) | C17c—H17c1 | 1.01 (2) |
C6b—H6b1 | 1.001 (16) | C17c—H17c2 | 1.010 (17) |
C6b—H6b2 | 1.007 (15) | C17c—H17c3 | 1.01 (2) |
C7b—C8b | 1.528 (13) | | |
| | | |
C1—O1a—C1a | 118.1 (9) | C7b—C8b—C9b | 110.9 (8) |
C2—O1b—C1b | 110.9 (8) | C7b—C8b—H8b1 | 109.0 (10) |
C3—O1c—C1c | 125.4 (8) | C7b—C8b—H8b2 | 109.4 (16) |
O1a—C1—C2 | 104.9 (8) | C9b—C8b—H8b1 | 108.6 (17) |
O1a—C1—H11 | 110.1 (17) | C9b—C8b—H8b2 | 109.1 (11) |
O1a—C1—H12 | 110.9 (12) | H8b1—C8b—H8b2 | 109.9 (18) |
C2—C1—H11 | 110.5 (10) | C8b—C9b—C10b | 112.5 (8) |
C2—C1—H12 | 111.3 (17) | C8b—C9b—H9b1 | 108.5 (17) |
H11—C1—H12 | 109.1 (17) | C8b—C9b—H9b2 | 108.3 (11) |
O1b—C2—C1 | 102.6 (8) | C10b—C9b—H9b1 | 108.9 (10) |
O1b—C2—C3 | 105.5 (9) | C10b—C9b—H9b2 | 108.8 (16) |
O1b—C2—H2 | 130.6 (9) | H9b1—C9b—H9b2 | 109.8 (17) |
C1—C2—C3 | 115.7 (6) | C9b—C10b—C11b | 115.0 (7) |
C1—C2—H2 | 102.2 (12) | C9b—C10b—H10b1 | 108.4 (10) |
C3—C2—H2 | 101.1 (9) | C9b—C10b—H10b2 | 107.9 (16) |
O1c—C3—C2 | 112.2 (7) | C11b—C10b—H10b1 | 108.3 (16) |
O1c—C3—H31 | 109.0 (14) | C11b—C10b—H10b2 | 107.7 (10) |
O1c—C3—H32 | 110.1 (11) | H10b1—C10b—H10b2 | 109.6 (16) |
C2—C3—H31 | 108.3 (9) | C10b—C11b—C12b | 115.8 (8) |
C2—C3—H32 | 108.5 (12) | C10b—C11b—H11b1 | 108.0 (16) |
H31—C3—H32 | 108.8 (16) | C10b—C11b—H11b2 | 107.5 (10) |
O1a—C1a—O2a | 120.9 (13) | C12b—C11b—H11b1 | 108.1 (10) |
O1a—C1a—C2a | 113.9 (8) | C12b—C11b—H11b2 | 107.7 (16) |
O2a—C1a—C2a | 124.6 (9) | H11b1—C11b—H11b2 | 109.7 (17) |
C1a—C2a—C3a | 109.0 (9) | C11b—C12b—C13b | 114.9 (8) |
C1a—C2a—H2a1 | 109 (2) | C11b—C12b—H12b1 | 108.5 (10) |
C1a—C2a—H2a2 | 110.1 (11) | C11b—C12b—H12b2 | 108.0 (16) |
C3a—C2a—H2a1 | 108.5 (11) | C13b—C12b—H12b1 | 108.0 (17) |
C3a—C2a—H2a2 | 109.7 (17) | C13b—C12b—H12b2 | 107.7 (10) |
H2a1—C2a—H2a2 | 110.6 (18) | H12b1—C12b—H12b2 | 109.7 (18) |
C2a—C3a—C4a | 109.6 (8) | C12b—C13b—C14b | 113.4 (8) |
C2a—C3a—H3a1 | 109.1 (11) | C12b—C13b—H13b1 | 108.2 (17) |
C2a—C3a—H3a2 | 108.9 (17) | C12b—C13b—H13b2 | 108.3 (10) |
C4a—C3a—H3a1 | 109.5 (17) | C14b—C13b—H13b1 | 108.3 (10) |
C4a—C3a—H3a2 | 109.4 (10) | C14b—C13b—H13b2 | 108.6 (16) |
H3a1—C3a—H3a2 | 110.3 (18) | H13b1—C13b—H13b2 | 110.0 (18) |
C3a—C4a—C5a | 115.9 (8) | C13b—C14b—C15b | 111.2 (8) |
C3a—C4a—H4a1 | 107.5 (17) | C13b—C14b—H14b1 | 109.1 (10) |
C3a—C4a—H4a2 | 108.1 (10) | C13b—C14b—H14b2 | 108.9 (16) |
C5a—C4a—H4a1 | 108.5 (10) | C15b—C14b—H14b1 | 108.9 (17) |
C5a—C4a—H4a2 | 109.1 (17) | C15b—C14b—H14b2 | 108.8 (10) |
H4a1—C4a—H4a2 | 107.4 (19) | H14b1—C14b—H14b2 | 109.9 (19) |
C4a—C5a—C6a | 114.7 (8) | C14b—C15b—C16b | 114.1 (8) |
C4a—C5a—H5a1 | 109.0 (11) | C14b—C15b—H15b1 | 107.7 (17) |
C4a—C5a—H5a2 | 108.8 (17) | C14b—C15b—H15b2 | 108.0 (10) |
C6a—C5a—H5a1 | 107.7 (17) | C16b—C15b—H15b1 | 108.8 (10) |
C6a—C5a—H5a2 | 107.3 (10) | C16b—C15b—H15b2 | 108.9 (16) |
H5a1—C5a—H5a2 | 109.3 (19) | H15b1—C15b—H15b2 | 109 (2) |
C5a—C6a—C7a | 111.1 (8) | C15b—C16b—C17b | 112.7 (8) |
C5a—C6a—H6a1 | 108.2 (17) | C15b—C16b—H16b1 | 109.3 (10) |
C5a—C6a—H6a2 | 108.9 (10) | C15b—C16b—H16b2 | 108.9 (16) |
C7a—C6a—H6a1 | 108.9 (11) | C17b—C16b—H16b1 | 108.8 (17) |
C7a—C6a—H6a2 | 109.3 (19) | C17b—C16b—H16b2 | 108.2 (10) |
H6a1—C6a—H6a2 | 110 (2) | H16b1—C16b—H16b2 | 108.9 (18) |
C6a—C7a—C8a | 115.0 (8) | C16b—C17b—H17b1 | 109.3 (19) |
C6a—C7a—H7a1 | 108.1 (10) | C16b—C17b—H17b2 | 108.6 (12) |
C6a—C7a—H7a2 | 107.7 (18) | C16b—C17b—H17b3 | 111.7 (15) |
C8a—C7a—H7a1 | 108.7 (17) | H17b1—C17b—H17b2 | 110 (2) |
C8a—C7a—H7a2 | 108.0 (10) | H17b1—C17b—H17b3 | 109.2 (17) |
H7a1—C7a—H7a2 | 109 (2) | H17b2—C17b—H17b3 | 108 (3) |
C7a—C8a—C9a | 114.2 (8) | O1c—C1c—O2c | 120.1 (9) |
C7a—C8a—H8a1 | 108.4 (16) | O1c—C1c—C2c | 117.8 (8) |
C7a—C8a—H8a2 | 108.9 (10) | O2c—C1c—C2c | 121.8 (8) |
C9a—C8a—H8a1 | 107.4 (10) | C1c—C2c—C3c | 109.7 (10) |
C9a—C8a—H8a2 | 108.1 (16) | C1c—C2c—H2c1 | 108.9 (11) |
H8a1—C8a—H8a2 | 109.7 (18) | C1c—C2c—H2c2 | 109.0 (12) |
C8a—C9a—C10a | 111.2 (8) | C3c—C2c—H2c1 | 109.4 (13) |
C8a—C9a—H9a1 | 108.3 (10) | C3c—C2c—H2c2 | 109.5 (11) |
C8a—C9a—H9a2 | 108.6 (16) | H2c1—C2c—H2c2 | 110 (2) |
C10a—C9a—H9a1 | 109.1 (16) | C2c—C3c—C4c | 107.5 (7) |
C10a—C9a—H9a2 | 109.6 (10) | C2c—C3c—H3c1 | 109.7 (11) |
H9a1—C9a—H9a2 | 110.0 (17) | C2c—C3c—H3c2 | 110.1 (18) |
C9a—C10a—C11a | 112.9 (8) | C4c—C3c—H3c1 | 109.8 (16) |
C9a—C10a—H10a1 | 108.6 (17) | C4c—C3c—H3c2 | 110.1 (11) |
C9a—C10a—H10a2 | 108.8 (10) | H3c1—C3c—H3c2 | 109.6 (17) |
C11a—C10a—H10a1 | 108.1 (11) | C3c—C4c—C5c | 111.0 (8) |
C11a—C10a—H10a2 | 108.5 (18) | C3c—C4c—H4c1 | 109.1 (17) |
H10a1—C10a—H10a2 | 110 (2) | C3c—C4c—H4c2 | 109.1 (10) |
C10a—C11a—C12a | 114.2 (8) | C5c—C4c—H4c1 | 108.7 (11) |
C10a—C11a—H11a1 | 107.9 (10) | C5c—C4c—H4c2 | 108.9 (17) |
C10a—C11a—H11a2 | 107.6 (18) | H4c1—C4c—H4c2 | 110.1 (18) |
C12a—C11a—H11a1 | 109.0 (17) | C4c—C5c—C6c | 112.6 (8) |
C12a—C11a—H11a2 | 108.6 (10) | C4c—C5c—H5c1 | 108.5 (10) |
H11a1—C11a—H11a2 | 109 (2) | C4c—C5c—H5c2 | 108.3 (18) |
C11a—C12a—C13a | 111.7 (8) | C6c—C5c—H5c1 | 109.0 (16) |
C11a—C12a—H12a1 | 109.5 (16) | C6c—C5c—H5c2 | 108.9 (10) |
C11a—C12a—H12a2 | 109.7 (10) | H5c1—C5c—H5c2 | 110 (2) |
C13a—C12a—H12a1 | 108.3 (10) | C5c—C6c—C7c | 112.9 (8) |
C13a—C12a—H12a2 | 108.4 (18) | C5c—C6c—H6c1 | 108.4 (16) |
H12a1—C12a—H12a2 | 109 (2) | C5c—C6c—H6c2 | 108.9 (10) |
C12a—C13a—C14a | 109.9 (8) | C7c—C6c—H6c1 | 108.5 (10) |
C12a—C13a—H13a1 | 109.3 (10) | C7c—C6c—H6c2 | 108.9 (17) |
C12a—C13a—H13a2 | 109.2 (18) | H6c1—C6c—H6c2 | 109 (2) |
C14a—C13a—H13a1 | 108.8 (16) | C6c—C7c—C8c | 115.4 (8) |
C14a—C13a—H13a2 | 108.6 (10) | C6c—C7c—H7c1 | 108.1 (10) |
H13a1—C13a—H13a2 | 111 (2) | C6c—C7c—H7c2 | 108.0 (17) |
C13a—C14a—C15a | 115.4 (8) | C8c—C7c—H7c1 | 108.4 (16) |
C13a—C14a—H14a1 | 107.3 (16) | C8c—C7c—H7c2 | 108.0 (10) |
C13a—C14a—H14a2 | 107.3 (10) | H7c1—C7c—H7c2 | 108.8 (19) |
C15a—C14a—H14a1 | 108.2 (10) | C7c—C8c—C9c | 114.5 (8) |
C15a—C14a—H14a2 | 108.5 (17) | C7c—C8c—H8c1 | 108.6 (16) |
H14a1—C14a—H14a2 | 110 (2) | C7c—C8c—H8c2 | 108.9 (10) |
C14a—C15a—C16a | 114.7 (8) | C9c—C8c—H8c1 | 107.3 (10) |
C14a—C15a—H15a1 | 108.2 (10) | C9c—C8c—H8c2 | 107.6 (18) |
C14a—C15a—H15a2 | 107.9 (16) | H8c1—C8c—H8c2 | 110 (2) |
C16a—C15a—H15a1 | 108.7 (16) | C8c—C9c—C10c | 110.3 (8) |
C16a—C15a—H15a2 | 108.5 (10) | C8c—C9c—H9c1 | 108.5 (10) |
H15a1—C15a—H15a2 | 108.6 (17) | C8c—C9c—H9c2 | 108.4 (18) |
C15a—C16a—C17a | 108.5 (8) | C10c—C9c—H9c1 | 109.6 (17) |
C15a—C16a—H16a1 | 109.9 (17) | C10c—C9c—H9c2 | 109.3 (10) |
C15a—C16a—H16a2 | 110.6 (11) | H9c1—C9c—H9c2 | 111 (2) |
C17a—C16a—H16a1 | 109.0 (11) | C9c—C10c—C11c | 111.8 (8) |
C17a—C16a—H16a2 | 109.5 (18) | C9c—C10c—H10c1 | 108.6 (17) |
H16a1—C16a—H16a2 | 109.3 (17) | C9c—C10c—H10c2 | 108.6 (10) |
C16a—C17a—H17a1 | 109.6 (13) | C11c—C10c—H10c1 | 109.3 (10) |
C16a—C17a—H17a2 | 109 (2) | C11c—C10c—H10c2 | 109.6 (18) |
C16a—C17a—H17a3 | 108.3 (15) | H10c1—C10c—H10c2 | 109 (2) |
H17a1—C17a—H17a2 | 110 (2) | C10c—C11c—C12c | 111.2 (8) |
H17a1—C17a—H17a3 | 110 (3) | C10c—C11c—H11c1 | 109.8 (11) |
H17a2—C17a—H17a3 | 109.9 (16) | C10c—C11c—H11c2 | 109.5 (18) |
O1b—C1b—O2b | 123.4 (14) | C12c—C11c—H11c1 | 108.5 (17) |
O1b—C1b—C2b | 113.2 (8) | C12c—C11c—H11c2 | 108.3 (10) |
O2b—C1b—C2b | 121.3 (9) | H11c1—C11c—H11c2 | 110 (2) |
C1b—C2b—C3b | 111.9 (9) | C11c—C12c—C13c | 111.9 (8) |
C1b—C2b—H2b1 | 109.3 (11) | C11c—C12c—H12c1 | 108.2 (17) |
C1b—C2b—H2b2 | 109.0 (19) | C11c—C12c—H12c2 | 108.6 (10) |
C3b—C2b—H2b1 | 108.2 (17) | C13c—C12c—H12c1 | 108.7 (10) |
C3b—C2b—H2b2 | 107.8 (11) | C13c—C12c—H12c2 | 108.9 (18) |
H2b1—C2b—H2b2 | 110.7 (18) | H12c1—C12c—H12c2 | 110.6 (19) |
C2b—C3b—C4b | 109.8 (8) | C12c—C13c—C14c | 116.1 (8) |
C2b—C3b—H3b1 | 108.5 (17) | C12c—C13c—H13c1 | 107.3 (10) |
C2b—C3b—H3b2 | 108.6 (11) | C12c—C13c—H13c2 | 107.6 (17) |
C4b—C3b—H3b1 | 109.9 (10) | C14c—C13c—H13c1 | 108.6 (16) |
C4b—C3b—H3b2 | 109.9 (17) | C14c—C13c—H13c2 | 108.6 (10) |
H3b1—C3b—H3b2 | 110.1 (17) | H13c1—C13c—H13c2 | 108.6 (18) |
C3b—C4b—C5b | 113.6 (8) | C13c—C14c—C15c | 115.3 (8) |
C3b—C4b—H4b1 | 108.9 (10) | C13c—C14c—H14c1 | 108.8 (16) |
C3b—C4b—H4b2 | 108.6 (16) | C13c—C14c—H14c2 | 109.4 (10) |
C5b—C4b—H4b1 | 108.5 (17) | C15c—C14c—H14c1 | 106.6 (10) |
C5b—C4b—H4b2 | 108.3 (11) | C15c—C14c—H14c2 | 107.1 (17) |
H4b1—C4b—H4b2 | 108.9 (18) | H14c1—C14c—H14c2 | 109.4 (18) |
C4b—C5b—C6b | 114.5 (8) | C14c—C15c—C16c | 111.8 (8) |
C4b—C5b—H5b1 | 108.3 (17) | C14c—C15c—H15c1 | 107.9 (10) |
C4b—C5b—H5b2 | 108.4 (11) | C14c—C15c—H15c2 | 107.8 (17) |
C6b—C5b—H5b1 | 107.6 (10) | C16c—C15c—H15c1 | 109.3 (16) |
C6b—C5b—H5b2 | 108.1 (17) | C16c—C15c—H15c2 | 109.3 (9) |
H5b1—C5b—H5b2 | 109.8 (19) | H15c1—C15c—H15c2 | 111 (2) |
C5b—C6b—C7b | 111.9 (8) | C15c—C16c—C17c | 110.9 (8) |
C5b—C6b—H6b1 | 108.8 (10) | C15c—C16c—H16c1 | 109.4 (17) |
C5b—C6b—H6b2 | 108.1 (16) | C15c—C16c—H16c2 | 109.0 (10) |
C7b—C6b—H6b1 | 109.3 (17) | C17c—C16c—H16c1 | 109.6 (11) |
C7b—C6b—H6b2 | 108.7 (10) | C17c—C16c—H16c2 | 109.3 (19) |
H6b1—C6b—H6b2 | 110.1 (18) | H16c1—C16c—H16c2 | 109 (2) |
C6b—C7b—C8b | 112.7 (8) | C16c—C17c—H17c1 | 110.2 (13) |
C6b—C7b—H7b1 | 108.7 (17) | C16c—C17c—H17c2 | 110 (2) |
C6b—C7b—H7b2 | 108.7 (10) | C16c—C17c—H17c3 | 109.3 (16) |
C8b—C7b—H7b1 | 108.7 (10) | H17c1—C17c—H17c2 | 110 (2) |
C8b—C7b—H7b2 | 108.8 (16) | H17c1—C17c—H17c3 | 109 (2) |
H7b1—C7b—H7b2 | 109.3 (18) | H17c2—C17c—H17c3 | 108.9 (17) |
(C19C19C19)
β-1,2,3-tris(nonadecanoyl)glycerol
top
Crystal data top
C60H116O6 | γ = 120.084 (1)° |
Mr = 933.58 | V = 3011.82 (7) Å3 |
Triclinic, P_1 | Z = 2 |
Hall symbol: -p_1 | Dx = 1.029 Mg m−3 |
a = 11.86797 (12) Å | Synchrotron radiation, λ = 0.850047 Å |
b = 56.5143 (9) Å | T = 243 K |
c = 5.42795 (5) Å | white |
α = 73.064 (1)° | cylinder, × 1.5 mm mm |
β = 100.020 (1)° | |
Data collection top
ESRF BM16 diffractometer | Data collection mode: transmission |
Radiation source: synchrotron | Scan method: continuous |
Si(111) monochromator | 2θmin = 1.505°, 2θmax = 50.000°, 2θstep = 0.005° |
Refinement top
Refinement on Inet | 600 parameters |
Rp = 6.1 | 534 restraints |
Rwp = 8.0 | H-atom parameters not refined |
13808 data points | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
O1a | 0.3375 (14) | 0.46387 (17) | 0.599 (2) | 0.017 (2)* | |
O2a | 0.3267 (17) | 0.4352 (3) | 0.9954 (18) | 0.01680* | |
O1b | 0.3394 (12) | 0.52442 (16) | 0.703 (2) | 0.01680* | |
O2b | 0.3891 (16) | 0.5596 (3) | 0.3231 (19) | 0.01680* | |
O1c | 0.1056 (8) | 0.4749 (3) | 0.690 (2) | 0.01680* | |
O2c | −0.0649 (12) | 0.4651 (3) | 0.447 (2) | 0.01680* | |
C1 | 0.3710 (11) | 0.4860 (2) | 0.729 (2) | 0.0263 (6)* | |
C2 | 0.3280 (8) | 0.50599 (17) | 0.545 (2) | 0.02630* | |
C3 | 0.1847 (8) | 0.4921 (3) | 0.465 (2) | 0.02630* | |
C1a | 0.319 (2) | 0.4383 (2) | 0.752 (2) | 0.02630* | |
C2a | 0.2493 (12) | 0.41468 (18) | 0.615 (2) | 0.02630* | |
C3a | 0.2729 (13) | 0.3894 (2) | 0.764 (2) | 0.02630* | |
C4a | 0.2297 (12) | 0.36915 (19) | 0.610 (2) | 0.02630* | |
C5a | 0.2775 (12) | 0.3480 (2) | 0.721 (2) | 0.02630* | |
C6a | 0.2045 (12) | 0.32126 (18) | 0.612 (2) | 0.02630* | |
C7a | 0.2582 (12) | 0.30130 (19) | 0.717 (2) | 0.02630* | |
C8a | 0.2019 (12) | 0.27695 (18) | 0.582 (2) | 0.02630* | |
C9a | 0.2308 (12) | 0.25195 (18) | 0.733 (2) | 0.02630* | |
C10a | 0.1645 (12) | 0.22779 (18) | 0.613 (2) | 0.02630* | |
C11a | 0.2141 (12) | 0.20696 (19) | 0.717 (2) | 0.02630* | |
C12a | 0.1578 (12) | 0.18268 (19) | 0.584 (2) | 0.02630* | |
C13a | 0.2048 (12) | 0.16015 (18) | 0.736 (2) | 0.02630* | |
C14a | 0.1516 (12) | 0.13568 (18) | 0.605 (2) | 0.02630* | |
C15a | 0.1884 (12) | 0.11257 (18) | 0.736 (2) | 0.02630* | |
C16a | 0.1185 (12) | 0.08678 (18) | 0.610 (2) | 0.02630* | |
C17a | 0.1608 (12) | 0.06498 (18) | 0.757 (2) | 0.02630* | |
C18a | 0.1024 (12) | 0.03972 (19) | 0.634 (2) | 0.02630* | |
C19a | 0.1577 (13) | 0.0192 (2) | 0.752 (3) | 0.02630* | |
C1b | 0.391 (2) | 0.5520 (2) | 0.567 (2) | 0.02630* | |
C2b | 0.4103 (13) | 0.57187 (18) | 0.727 (2) | 0.02630* | |
C3b | 0.3889 (13) | 0.5967 (2) | 0.560 (2) | 0.02630* | |
C4b | 0.4278 (12) | 0.61817 (18) | 0.716 (2) | 0.02630* | |
C5b | 0.3891 (12) | 0.64116 (18) | 0.599 (2) | 0.02630* | |
C6b | 0.4441 (12) | 0.66386 (18) | 0.739 (2) | 0.02630* | |
C7b | 0.4154 (12) | 0.68835 (18) | 0.601 (2) | 0.02630* | |
C8b | 0.4647 (12) | 0.71067 (18) | 0.752 (2) | 0.02630* | |
C9b | 0.4291 (12) | 0.73356 (18) | 0.608 (2) | 0.02630* | |
C10b | 0.4770 (13) | 0.75641 (18) | 0.747 (2) | 0.02630* | |
C11b | 0.4545 (13) | 0.78212 (18) | 0.600 (2) | 0.02630* | |
C12b | 0.5042 (12) | 0.80515 (18) | 0.741 (2) | 0.02630* | |
C13b | 0.4759 (12) | 0.82941 (18) | 0.606 (2) | 0.02630* | |
C14b | 0.5019 (13) | 0.84964 (18) | 0.762 (2) | 0.02630* | |
C15b | 0.4815 (12) | 0.87544 (18) | 0.595 (2) | 0.02630* | |
C16b | 0.5435 (13) | 0.90061 (18) | 0.727 (2) | 0.02630* | |
C17b | 0.5112 (13) | 0.92358 (19) | 0.583 (2) | 0.02630* | |
C18b | 0.5664 (12) | 0.94600 (19) | 0.746 (2) | 0.02630* | |
C19b | 0.5358 (13) | 0.9703 (2) | 0.609 (3) | 0.02630* | |
C1c | −0.0158 (10) | 0.4608 (4) | 0.666 (2) | 0.02630* | |
C2c | −0.0876 (10) | 0.44369 (19) | 0.915 (2) | 0.02630* | |
C3c | −0.0322 (12) | 0.42351 (19) | 1.070 (2) | 0.02630* | |
C4c | −0.0867 (12) | 0.39986 (19) | 0.924 (2) | 0.02630* | |
C5c | −0.0429 (12) | 0.37744 (19) | 1.059 (2) | 0.02630* | |
C6c | −0.1001 (12) | 0.35264 (18) | 0.925 (2) | 0.02630* | |
C7c | −0.0659 (13) | 0.33005 (18) | 1.080 (2) | 0.02630* | |
C8c | −0.1156 (12) | 0.30591 (18) | 0.951 (2) | 0.02630* | |
C9c | −0.0871 (13) | 0.28129 (18) | 1.099 (2) | 0.02630* | |
C10c | −0.1454 (12) | 0.25853 (19) | 0.943 (2) | 0.02630* | |
C11c | −0.0973 (12) | 0.23701 (18) | 1.059 (2) | 0.02630* | |
C12c | −0.1511 (12) | 0.21393 (18) | 0.917 (2) | 0.02630* | |
C13c | −0.1328 (12) | 0.18754 (18) | 1.076 (2) | 0.02630* | |
C14c | −0.1688 (12) | 0.16633 (18) | 0.935 (2) | 0.02630* | |
C15c | −0.1493 (12) | 0.14082 (18) | 1.085 (2) | 0.02630* | |
C16c | −0.1872 (13) | 0.11904 (18) | 0.924 (2) | 0.02630* | |
C17c | −0.1690 (14) | 0.0945 (2) | 1.086 (2) | 0.02630* | |
C18c | −0.2289 (12) | 0.07153 (19) | 0.929 (2) | 0.02630* | |
C19c | −0.1965 (13) | 0.0474 (2) | 1.054 (3) | 0.02630* | |
H11 | 0.4696 (14) | 0.4961 (4) | 0.758 (5) | 0.05070* | |
H12 | 0.327 (3) | 0.4777 (4) | 0.896 (2) | 0.05070* | |
H2 | 0.3698 (12) | 0.5104 (4) | 0.381 (2) | 0.05070* | |
H31 | 0.1610 (16) | 0.5072 (4) | 0.371 (4) | 0.05070* | |
H32 | 0.1711 (15) | 0.4801 (5) | 0.347 (3) | 0.05070* | |
H2a1 | 0.1518 (13) | 0.4078 (4) | 0.610 (6) | 0.05070* | |
H2a2 | 0.280 (3) | 0.4213 (4) | 0.436 (2) | 0.05070* | |
H3a1 | 0.3688 (15) | 0.3969 (4) | 0.810 (5) | 0.05070* | |
H3a2 | 0.223 (3) | 0.3803 (4) | 0.929 (3) | 0.05070* | |
H4a1 | 0.1307 (13) | 0.3585 (4) | 0.599 (6) | 0.05070* | |
H4a2 | 0.263 (3) | 0.3790 (4) | 0.430 (2) | 0.05070* | |
H5a1 | 0.3726 (11) | 0.3578 (4) | 0.679 (6) | 0.05070* | |
H5a2 | 0.269 (3) | 0.3424 (4) | 0.912 (2) | 0.05070* | |
H6a1 | 0.1099 (11) | 0.3112 (4) | 0.652 (6) | 0.05070* | |
H6a2 | 0.214 (3) | 0.3273 (4) | 0.418 (2) | 0.05070* | |
H7a1 | 0.3547 (11) | 0.3123 (4) | 0.692 (6) | 0.05070* | |
H7a2 | 0.239 (3) | 0.2932 (4) | 0.904 (2) | 0.05070* | |
H8a1 | 0.1049 (13) | 0.2692 (4) | 0.564 (6) | 0.05070* | |
H8a2 | 0.241 (3) | 0.2848 (4) | 0.409 (2) | 0.05070* | |
H9a1 | 0.3282 (12) | 0.2593 (4) | 0.733 (6) | 0.05070* | |
H9a2 | 0.202 (3) | 0.2456 (4) | 0.914 (2) | 0.05070* | |
H10a1 | 0.0691 (11) | 0.2179 (4) | 0.645 (6) | 0.05070* | |
H10a2 | 0.180 (3) | 0.2351 (4) | 0.422 (2) | 0.05070* | |
H11a1 | 0.3123 (11) | 0.2177 (4) | 0.702 (6) | 0.05070* | |
H11a2 | 0.194 (3) | 0.1989 (4) | 0.907 (2) | 0.05070* | |
H12a1 | 0.0601 (12) | 0.1728 (4) | 0.584 (6) | 0.05070* | |
H12a2 | 0.189 (3) | 0.1898 (4) | 0.404 (2) | 0.05070* | |
H13a1 | 0.3028 (13) | 0.1703 (4) | 0.741 (6) | 0.05070* | |
H13a2 | 0.173 (3) | 0.1529 (4) | 0.917 (2) | 0.05070* | |
H14a1 | 0.0533 (12) | 0.1261 (4) | 0.599 (6) | 0.05070* | |
H14a2 | 0.184 (3) | 0.1432 (4) | 0.425 (2) | 0.05070* | |
H15a1 | 0.2844 (11) | 0.1209 (4) | 0.727 (5) | 0.05070* | |
H15a2 | 0.161 (3) | 0.1059 (4) | 0.920 (2) | 0.05070* | |
H16a1 | 0.0213 (12) | 0.0779 (4) | 0.620 (6) | 0.05070* | |
H16a2 | 0.144 (3) | 0.0929 (4) | 0.426 (2) | 0.05070* | |
H17a1 | 0.2583 (12) | 0.0743 (4) | 0.755 (6) | 0.05070* | |
H17a2 | 0.130 (3) | 0.0582 (4) | 0.937 (2) | 0.05070* | |
H18a1 | 0.0052 (11) | 0.0291 (4) | 0.655 (6) | 0.05070* | |
H18a2 | 0.122 (3) | 0.0472 (4) | 0.444 (2) | 0.05070* | |
H19a1 | 0.2557 (14) | 0.0305 (5) | 0.769 (7) | 0.05070* | |
H19a2 | 0.122 (3) | 0.0084 (5) | 0.929 (3) | 0.05070* | |
H19a3 | 0.136 (3) | 0.0053 (4) | 0.647 (5) | 0.05070* | |
H2b1 | 0.348 (2) | 0.5618 (4) | 0.868 (3) | 0.05070* | |
H2b2 | 0.5025 (17) | 0.5803 (4) | 0.796 (5) | 0.05070* | |
H3b1 | 0.444 (2) | 0.6050 (4) | 0.405 (3) | 0.05070* | |
H3b2 | 0.2944 (16) | 0.5888 (4) | 0.504 (5) | 0.05070* | |
H4b1 | 0.388 (3) | 0.6080 (4) | 0.893 (2) | 0.05070* | |
H4b2 | 0.5267 (14) | 0.6279 (4) | 0.746 (5) | 0.05070* | |
H5b1 | 0.418 (3) | 0.6498 (4) | 0.417 (2) | 0.05070* | |
H5b2 | 0.2909 (12) | 0.6320 (4) | 0.598 (6) | 0.05070* | |
H6b1 | 0.407 (3) | 0.6557 (4) | 0.916 (2) | 0.05070* | |
H6b2 | 0.5424 (13) | 0.6718 (4) | 0.757 (6) | 0.05070* | |
H7b1 | 0.458 (3) | 0.6975 (4) | 0.428 (2) | 0.05070* | |
H7b2 | 0.3180 (14) | 0.6804 (4) | 0.570 (5) | 0.05070* | |
H8b1 | 0.422 (3) | 0.7019 (4) | 0.923 (2) | 0.05070* | |
H8b2 | 0.5615 (14) | 0.7195 (4) | 0.774 (5) | 0.05070* | |
H9b1 | 0.468 (3) | 0.7416 (4) | 0.434 (2) | 0.05070* | |
H9b2 | 0.3314 (13) | 0.7243 (4) | 0.588 (5) | 0.05070* | |
H10b1 | 0.432 (3) | 0.7482 (4) | 0.916 (2) | 0.05070* | |
H10b2 | 0.5742 (14) | 0.7641 (4) | 0.781 (5) | 0.05070* | |
H11b1 | 0.501 (3) | 0.7905 (4) | 0.434 (3) | 0.05070* | |
H11b2 | 0.3586 (14) | 0.7748 (4) | 0.566 (5) | 0.05070* | |
H12b1 | 0.464 (3) | 0.7965 (4) | 0.913 (2) | 0.05070* | |
H12b2 | 0.6020 (13) | 0.8134 (4) | 0.762 (6) | 0.05070* | |
H13b1 | 0.532 (3) | 0.8403 (4) | 0.448 (3) | 0.05070* | |
H13b2 | 0.3813 (16) | 0.8210 (4) | 0.546 (5) | 0.05070* | |
H14b1 | 0.442 (2) | 0.8401 (4) | 0.910 (3) | 0.05070* | |
H14b2 | 0.5958 (16) | 0.8577 (4) | 0.829 (4) | 0.05070* | |
H15b1 | 0.525 (3) | 0.8820 (4) | 0.427 (2) | 0.05070* | |
H15b2 | 0.3858 (14) | 0.8685 (4) | 0.568 (5) | 0.05070* | |
H16b1 | 0.509 (3) | 0.8937 (4) | 0.906 (2) | 0.05070* | |
H16b2 | 0.6408 (13) | 0.9089 (4) | 0.736 (6) | 0.05070* | |
H17b1 | 0.554 (3) | 0.9323 (4) | 0.412 (2) | 0.05070* | |
H17b2 | 0.4145 (14) | 0.9154 (4) | 0.560 (5) | 0.05070* | |
H18b1 | 0.526 (3) | 0.9370 (4) | 0.920 (2) | 0.05070* | |
H18b2 | 0.6643 (13) | 0.9539 (4) | 0.768 (5) | 0.05070* | |
H19b1 | 0.555 (4) | 0.9761 (6) | 0.420 (3) | 0.05070* | |
H19b2 | 0.4413 (16) | 0.9640 (5) | 0.629 (7) | 0.05070* | |
H19b3 | 0.593 (3) | 0.9868 (3) | 0.689 (5) | 0.05070* | |
H2c1 | −0.073 (3) | 0.4567 (4) | 1.026 (3) | 0.05070* | |
H2c2 | −0.1827 (11) | 0.4321 (4) | 0.880 (4) | 0.05070* | |
H3c1 | 0.0641 (13) | 0.4338 (4) | 1.069 (5) | 0.05070* | |
H3c2 | −0.065 (3) | 0.4153 (4) | 1.248 (2) | 0.05070* | |
H4c1 | −0.1846 (13) | 0.3908 (4) | 0.919 (6) | 0.05070* | |
H4c2 | −0.054 (3) | 0.4087 (4) | 0.744 (2) | 0.05070* | |
H5c1 | 0.0558 (12) | 0.3868 (4) | 1.055 (6) | 0.05070* | |
H5c2 | −0.070 (3) | 0.3695 (4) | 1.243 (2) | 0.05070* | |
H6c1 | −0.1974 (13) | 0.3440 (4) | 0.914 (6) | 0.05070* | |
H6c2 | −0.063 (3) | 0.3597 (4) | 0.752 (2) | 0.05070* | |
H7c1 | 0.0318 (13) | 0.3393 (4) | 1.097 (5) | 0.05070* | |
H7c2 | −0.105 (3) | 0.3228 (4) | 1.252 (2) | 0.05070* | |
H8c1 | −0.2140 (14) | 0.2975 (4) | 0.927 (5) | 0.05070* | |
H8c2 | −0.076 (3) | 0.3136 (4) | 0.776 (2) | 0.05070* | |
H9c1 | 0.0088 (14) | 0.2885 (4) | 1.118 (5) | 0.05070* | |
H9c2 | −0.129 (3) | 0.2727 (4) | 1.269 (2) | 0.05070* | |
H10c1 | −0.2428 (12) | 0.2490 (4) | 0.948 (6) | 0.05070* | |
H10c2 | −0.117 (3) | 0.2680 (4) | 0.760 (2) | 0.05070* | |
H11c1 | 0.0015 (12) | 0.2472 (4) | 1.058 (6) | 0.05070* | |
H11c2 | −0.124 (3) | 0.2284 (4) | 1.246 (2) | 0.05070* | |
H12c1 | −0.2485 (14) | 0.2067 (4) | 0.885 (5) | 0.05070* | |
H12c2 | −0.108 (3) | 0.2211 (4) | 0.750 (2) | 0.05070* | |
H13c1 | −0.0378 (15) | 0.1952 (4) | 1.132 (5) | 0.05070* | |
H13c2 | −0.188 (3) | 0.1788 (4) | 1.232 (3) | 0.05070* | |
H14c1 | −0.2660 (15) | 0.1582 (4) | 0.888 (5) | 0.05070* | |
H14c2 | −0.118 (3) | 0.1748 (4) | 0.775 (3) | 0.05070* | |
H15c1 | −0.0531 (15) | 0.1488 (4) | 1.140 (5) | 0.05070* | |
H15c2 | −0.202 (3) | 0.1320 (4) | 1.244 (3) | 0.05070* | |
H16c1 | −0.2835 (16) | 0.1107 (4) | 0.867 (5) | 0.05070* | |
H16c2 | −0.134 (3) | 0.1271 (4) | 0.768 (3) | 0.05070* | |
H17c1 | −0.0732 (17) | 0.1013 (4) | 1.108 (7) | 0.05070* | |
H17c2 | 0.0262 (19) | 0.0843 (5) | 1.204 (5) | 0.05070* | |
H18c1 | −0.3263 (13) | 0.0637 (4) | 0.922 (6) | 0.05070* | |
H18c2 | −0.194 (3) | 0.0808 (4) | 0.752 (2) | 0.05070* | |
H19c1 | −0.0988 (14) | 0.0556 (4) | 1.083 (7) | 0.05070* | |
H19c2 | −0.239 (3) | 0.0372 (5) | 1.226 (3) | 0.05070* | |
H19c3 | −0.227 (3) | 0.0334 (4) | 0.945 (4) | 0.05070* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
? | ? | ? | ? | ? | ? | ? |
Geometric parameters (Å, º) top
O1a—C1 | 1.462 (18) | C8b—C9b | 1.518 (18) |
O1a—C1a | 1.368 (15) | C8b—H8b1 | 1.00 (2) |
O2a—C1a | 1.273 (16) | C8b—H8b2 | 1.00 (2) |
O1b—C2 | 1.473 (18) | C9b—C10b | 1.496 (17) |
O1b—C1b | 1.368 (12) | C9b—H9b1 | 1.00 (2) |
O2b—C1b | 1.269 (15) | C9b—H9b2 | 1.005 (19) |
O1c—C3 | 1.454 (13) | C10b—C11b | 1.568 (17) |
O1c—C1c | 1.254 (12) | C10b—H10b1 | 1.01 (2) |
O2c—C1c | 1.247 (15) | C10b—H10b2 | 1.01 (2) |
C1—C2 | 1.509 (16) | C11b—C12b | 1.512 (17) |
C1—H11 | 1.019 (18) | C11b—H11b1 | 1.00 (2) |
C1—H12 | 0.99 (2) | C11b—H11b2 | 1.00 (2) |
C2—C3 | 1.518 (12) | C12b—C13b | 1.523 (18) |
C2—H2 | 1.002 (19) | C12b—H12b1 | 1.00 (2) |
C3—H31 | 1.00 (3) | C12b—H12b2 | 1.01 (2) |
C3—H32 | 1.00 (3) | C13b—C14b | 1.498 (18) |
C1a—C2a | 1.508 (16) | C13b—H13b1 | 1.02 (2) |
C2a—C3a | 1.554 (18) | C13b—H13b2 | 1.01 (2) |
C2a—H2a1 | 1.02 (2) | C14b—C15b | 1.585 (17) |
C2a—H2a2 | 1.00 (2) | C14b—H14b1 | 1.00 (2) |
C3a—C4a | 1.446 (18) | C14b—H14b2 | 1.01 (2) |
C3a—H3a1 | 1.01 (2) | C15b—C16b | 1.560 (16) |
C3a—H3a2 | 1.01 (2) | C15b—H15b1 | 1.01 (2) |
C4a—C5a | 1.50 (2) | C15b—H15b2 | 1.00 (2) |
C4a—H4a1 | 1.017 (18) | C16b—C17b | 1.498 (18) |
C4a—H4a2 | 1.01 (2) | C16b—H16b1 | 1.01 (2) |
C5a—C6a | 1.554 (16) | C16b—H16b2 | 1.00 (2) |
C5a—H5a1 | 1.01 (2) | C17b—C18b | 1.559 (17) |
C5a—H5a2 | 0.999 (18) | C17b—H17b1 | 1.00 (2) |
C6a—C7a | 1.49 (2) | C17b—H17b2 | 1.00 (2) |
C6a—H6a1 | 1.001 (19) | C18b—C19b | 1.54 (2) |
C6a—H6a2 | 1.015 (18) | C18b—H18b1 | 1.01 (2) |
C7a—C8a | 1.539 (17) | C18b—H18b2 | 1.01 (2) |
C7a—H7a1 | 1.004 (17) | C19b—H19b1 | 1.01 (2) |
C7a—H7a2 | 0.997 (17) | C19b—H19b2 | 1.01 (3) |
C8a—C9a | 1.580 (17) | C19b—H19b3 | 1.01 (3) |
C8a—H8a1 | 1.00 (2) | C1c—C2c | 1.513 (14) |
C8a—H8a2 | 1.00 (2) | C2c—C3c | 1.564 (18) |
C9a—C10a | 1.473 (16) | C2c—H2c1 | 1.02 (3) |
C9a—H9a1 | 1.01 (2) | C2c—H2c2 | 0.998 (15) |
C9a—H9a2 | 1.00 (2) | C3c—C4c | 1.554 (17) |
C10a—C11a | 1.50 (2) | C3c—H3c1 | 0.989 (18) |
C10a—H10a1 | 1.001 (18) | C3c—H3c2 | 0.993 (19) |
C10a—H10a2 | 1.007 (18) | C4c—C5c | 1.55 (2) |
C11a—C12a | 1.528 (17) | C4c—H4c1 | 1.007 (19) |
C11a—H11a1 | 1.014 (17) | C4c—H4c2 | 1.004 (19) |
C11a—H11a2 | 1.015 (18) | C5c—C6c | 1.554 (17) |
C12a—C13a | 1.598 (19) | C5c—H5c1 | 1.016 (18) |
C12a—H12a1 | 1.003 (18) | C5c—H5c2 | 1.007 (19) |
C12a—H12a2 | 1.00 (2) | C6c—C7c | 1.509 (18) |
C13a—C14a | 1.537 (17) | C6c—H6c1 | 1.00 (2) |
C13a—H13a1 | 1.005 (18) | C6c—H6c2 | 0.99 (2) |
C13a—H13a2 | 1.01 (2) | C7c—C8c | 1.520 (17) |
C14a—C15a | 1.525 (18) | C7c—H7c1 | 1.00 (2) |
C14a—H14a1 | 1.010 (18) | C7c—H7c2 | 0.99 (2) |
C14a—H14a2 | 1.00 (2) | C8c—C9c | 1.557 (18) |
C15a—C16a | 1.567 (16) | C8c—H8c1 | 1.02 (2) |
C15a—H15a1 | 0.995 (18) | C8c—H8c2 | 1.00 (2) |
C15a—H15a2 | 1.008 (19) | C9c—C10c | 1.547 (17) |
C16a—C17a | 1.521 (18) | C9c—H9c1 | 1.00 (2) |
C16a—H16a1 | 1.006 (19) | C9c—H9c2 | 0.99 (2) |
C16a—H16a2 | 1.00 (2) | C10c—C11c | 1.53 (2) |
C17a—C18a | 1.538 (17) | C10c—H10c1 | 1.003 (18) |
C17a—H17a1 | 1.003 (18) | C10c—H10c2 | 1.003 (18) |
C17a—H17a2 | 1.00 (2) | C11c—C12c | 1.512 (17) |
C18a—C19a | 1.54 (2) | C11c—H11c1 | 1.015 (17) |
C18a—H18a1 | 1.008 (18) | C11c—H11c2 | 1.017 (18) |
C18a—H18a2 | 1.011 (18) | C12c—C13c | 1.590 (17) |
C19a—H19a1 | 1.010 (19) | C12c—H12c1 | 1.02 (2) |
C19a—H19a2 | 1.01 (2) | C12c—H12c2 | 0.99 (2) |
C19a—H19a3 | 1.01 (3) | C13c—C14c | 1.454 (17) |
C1b—C2b | 1.52 (2) | C13c—H13c1 | 1.01 (2) |
C2b—C3b | 1.547 (17) | C13c—H13c2 | 1.01 (2) |
C2b—H2b1 | 0.99 (2) | C14c—C15c | 1.542 (17) |
C2b—H2b2 | 1.00 (2) | C14c—H14c1 | 1.02 (2) |
C3b—C4b | 1.518 (18) | C14c—H14c2 | 1.00 (2) |
C3b—H3b1 | 1.01 (2) | C15c—C16c | 1.553 (18) |
C3b—H3b2 | 1.00 (2) | C15c—H15c1 | 1.02 (2) |
C4b—C5b | 1.522 (19) | C15c—H15c2 | 1.01 (2) |
C4b—H4b1 | 1.02 (2) | C16c—C17c | 1.505 (18) |
C4b—H4b2 | 1.023 (19) | C16c—H16c1 | 1.02 (2) |
C5b—C6b | 1.482 (17) | C16c—H16c2 | 1.00 (2) |
C5b—H5b1 | 1.004 (19) | C17c—C18c | 1.559 (18) |
C5b—H5b2 | 1.011 (18) | C17c—H17c1 | 1.00 (2) |
C6b—C7b | 1.540 (18) | C18c—C19c | 1.54 (2) |
C6b—H6b1 | 1.01 (2) | C18c—H18c1 | 1.01 (2) |
C6b—H6b2 | 1.02 (2) | C18c—H18c2 | 1.00 (2) |
C7b—C8b | 1.515 (17) | C19c—H19c1 | 1.01 (2) |
C7b—H7b1 | 1.02 (2) | C19c—H19c2 | 1.01 (2) |
C7b—H7b2 | 1.01 (2) | C19c—H19c3 | 1.01 (3) |
| | | |
C1—O1a—C1a | 116.8 (10) | H8b1—C8b—H8b2 | 111 (2) |
C2—O1b—C1b | 111.6 (11) | C8b—C9b—C10b | 112.6 (10) |
C3—O1c—C1c | 120.7 (9) | C8b—C9b—H9b1 | 107 (2) |
O1a—C1—C2 | 105.8 (10) | C8b—C9b—H9b2 | 107.1 (14) |
O1a—C1—H11 | 108 (2) | C10b—C9b—H9b1 | 109.9 (13) |
O1a—C1—H12 | 110.4 (16) | C10b—C9b—H9b2 | 110 (2) |
C2—C1—H11 | 109.8 (14) | H9b1—C9b—H9b2 | 110 (2) |
C2—C1—H12 | 112 (2) | C9b—C10b—C11b | 115.6 (10) |
H11—C1—H12 | 110 (2) | C9b—C10b—H10b1 | 108.9 (13) |
O1b—C2—C1 | 103.7 (9) | C9b—C10b—H10b2 | 109 (2) |
O1b—C2—C3 | 104.0 (11) | C11b—C10b—H10b1 | 107 (2) |
O1b—C2—H2 | 131.2 (13) | C11b—C10b—H10b2 | 106.8 (14) |
C1—C2—C3 | 114.0 (7) | H10b1—C10b—H10b2 | 109 (2) |
C1—C2—H2 | 103.0 (16) | C10b—C11b—C12b | 115.1 (10) |
C3—C2—H2 | 101.2 (11) | C10b—C11b—H11b1 | 107 (2) |
O1c—C3—C2 | 110.2 (8) | C10b—C11b—H11b2 | 107.5 (14) |
O1c—C3—H31 | 109.9 (18) | C12b—C11b—H11b1 | 107.8 (13) |
O1c—C3—H32 | 110.1 (13) | C12b—C11b—H11b2 | 108 (2) |
C2—C3—H31 | 108.6 (12) | H11b1—C11b—H11b2 | 111 (2) |
C2—C3—H32 | 108.2 (15) | C11b—C12b—C13b | 115.3 (10) |
H31—C3—H32 | 110 (2) | C11b—C12b—H12b1 | 108.2 (13) |
O1a—C1a—O2a | 118.1 (14) | C11b—C12b—H12b2 | 108 (2) |
O1a—C1a—C2a | 113.7 (10) | C13b—C12b—H12b1 | 108 (2) |
O2a—C1a—C2a | 125.2 (10) | C13b—C12b—H12b2 | 107.2 (14) |
C1a—C2a—C3a | 110.5 (11) | H12b1—C12b—H12b2 | 110 (3) |
C1a—C2a—H2a1 | 109 (2) | C12b—C13b—C14b | 116.2 (10) |
C1a—C2a—H2a2 | 110.5 (13) | C12b—C13b—H13b1 | 107 (2) |
C3a—C2a—H2a1 | 107.7 (14) | C12b—C13b—H13b2 | 107.5 (15) |
C3a—C2a—H2a2 | 109 (2) | C14b—C13b—H13b1 | 108.5 (14) |
H2a1—C2a—H2a2 | 110 (3) | C14b—C13b—H13b2 | 109 (2) |
C2a—C3a—C4a | 111.0 (10) | H13b1—C13b—H13b2 | 108 (2) |
C2a—C3a—H3a1 | 108.4 (15) | C13b—C14b—C15b | 111.7 (9) |
C2a—C3a—H3a2 | 108 (2) | C13b—C14b—H14b1 | 110.7 (14) |
C4a—C3a—H3a1 | 111 (2) | C13b—C14b—H14b2 | 110 (2) |
C4a—C3a—H3a2 | 110.0 (14) | C15b—C14b—H14b1 | 108 (2) |
H3a1—C3a—H3a2 | 109 (2) | C15b—C14b—H14b2 | 106.9 (14) |
C3a—C4a—C5a | 112.2 (11) | H14b1—C14b—H14b2 | 110 (2) |
C3a—C4a—H4a1 | 110 (2) | C14b—C15b—C16b | 112.8 (9) |
C3a—C4a—H4a2 | 110.2 (15) | C14b—C15b—H15b1 | 107 (2) |
C5a—C4a—H4a1 | 108.0 (15) | C14b—C15b—H15b2 | 107.5 (13) |
C5a—C4a—H4a2 | 108 (2) | C16b—C15b—H15b1 | 108.6 (13) |
H4a1—C4a—H4a2 | 108 (3) | C16b—C15b—H15b2 | 110 (2) |
C4a—C5a—C6a | 114.2 (10) | H15b1—C15b—H15b2 | 111 (2) |
C4a—C5a—H5a1 | 106.8 (14) | C15b—C16b—C17b | 112.6 (10) |
C4a—C5a—H5a2 | 108 (2) | C15b—C16b—H16b1 | 109.3 (13) |
C6a—C5a—H5a1 | 108 (2) | C15b—C16b—H16b2 | 110 (2) |
C6a—C5a—H5a2 | 109.4 (14) | C17b—C16b—H16b1 | 107 (2) |
H5a1—C5a—H5a2 | 110 (3) | C17b—C16b—H16b2 | 107.9 (14) |
C5a—C6a—C7a | 113.0 (10) | H16b1—C16b—H16b2 | 110 (3) |
C5a—C6a—H6a1 | 110 (2) | C16b—C17b—C18b | 107.9 (10) |
C5a—C6a—H6a2 | 108.5 (14) | C16b—C17b—H17b1 | 109 (2) |
C7a—C6a—H6a1 | 108.9 (14) | C16b—C17b—H17b2 | 109.2 (14) |
C7a—C6a—H6a2 | 108 (2) | C18b—C17b—H17b1 | 110.0 (13) |
H6a1—C6a—H6a2 | 109 (3) | C18b—C17b—H17b2 | 110 (2) |
C6a—C7a—C8a | 114.0 (10) | H17b1—C17b—H17b2 | 111 (2) |
C6a—C7a—H7a1 | 107.7 (14) | C17b—C18b—C19b | 110.6 (10) |
C6a—C7a—H7a2 | 108 (3) | C17b—C18b—H18b1 | 109.7 (13) |
C8a—C7a—H7a1 | 108 (2) | C17b—C18b—H18b2 | 109 (2) |
C8a—C7a—H7a2 | 108.6 (15) | C19b—C18b—H18b1 | 109 (2) |
H7a1—C7a—H7a2 | 111 (3) | C19b—C18b—H18b2 | 109.0 (15) |
C7a—C8a—C9a | 114.1 (10) | H18b1—C18b—H18b2 | 109 (2) |
C7a—C8a—H8a1 | 108 (2) | C18b—C19b—H19b1 | 110 (3) |
C7a—C8a—H8a2 | 107.9 (13) | C18b—C19b—H19b2 | 109.9 (17) |
C9a—C8a—H8a1 | 108.1 (13) | C18b—C19b—H19b3 | 109 (2) |
C9a—C8a—H8a2 | 108 (2) | H19b1—C19b—H19b2 | 110 (3) |
H8a1—C8a—H8a2 | 111 (3) | H19b1—C19b—H19b3 | 109 (2) |
C8a—C9a—C10a | 112.7 (10) | H19b2—C19b—H19b3 | 110 (3) |
C8a—C9a—H9a1 | 107.9 (13) | O1c—C1c—O2c | 116.5 (10) |
C8a—C9a—H9a2 | 109 (2) | O1c—C1c—C2c | 115.9 (9) |
C10a—C9a—H9a1 | 108 (2) | O2c—C1c—C2c | 126.9 (10) |
C10a—C9a—H9a2 | 109.2 (13) | C1c—C2c—C3c | 109.7 (12) |
H9a1—C9a—H9a2 | 110 (3) | C1c—C2c—H2c1 | 109.9 (14) |
C9a—C10a—C11a | 112.9 (10) | C1c—C2c—H2c2 | 111.2 (15) |
C9a—C10a—H10a1 | 109 (2) | C3c—C2c—H2c1 | 107.5 (17) |
C9a—C10a—H10a2 | 108.3 (14) | C3c—C2c—H2c2 | 108.6 (15) |
C11a—C10a—H10a1 | 108.4 (14) | H2c1—C2c—H2c2 | 110 (3) |
C11a—C10a—H10a2 | 108 (2) | C2c—C3c—C4c | 104.7 (9) |
H10a1—C10a—H10a2 | 110 (3) | C2c—C3c—H3c1 | 109.6 (14) |
C10a—C11a—C12a | 115.6 (10) | C2c—C3c—H3c2 | 110 (2) |
C10a—C11a—H11a1 | 107.6 (15) | C4c—C3c—H3c1 | 110 (2) |
C10a—C11a—H11a2 | 108 (2) | C4c—C3c—H3c2 | 109.6 (14) |
C12a—C11a—H11a1 | 109 (2) | H3c1—C3c—H3c2 | 112 (2) |
C12a—C11a—H11a2 | 108.8 (14) | C3c—C4c—C5c | 111.3 (10) |
H11a1—C11a—H11a2 | 108 (3) | C3c—C4c—H4c1 | 108 (2) |
C11a—C12a—C13a | 110.2 (10) | C3c—C4c—H4c2 | 108.2 (14) |
C11a—C12a—H12a1 | 110 (2) | C5c—C4c—H4c1 | 109.7 (14) |
C11a—C12a—H12a2 | 110.4 (14) | C5c—C4c—H4c2 | 110 (2) |
C13a—C12a—H12a1 | 107.6 (14) | H4c1—C4c—H4c2 | 110 (3) |
C13a—C12a—H12a2 | 108 (2) | C4c—C5c—C6c | 113.2 (10) |
H12a1—C12a—H12a2 | 110 (3) | C4c—C5c—H5c1 | 108.6 (14) |
C12a—C13a—C14a | 111.4 (10) | C4c—C5c—H5c2 | 110 (2) |
C12a—C13a—H13a1 | 107.4 (14) | C6c—C5c—H5c1 | 108 (2) |
C12a—C13a—H13a2 | 108 (2) | C6c—C5c—H5c2 | 108.5 (14) |
C14a—C13a—H13a1 | 111 (2) | H5c1—C5c—H5c2 | 109 (3) |
C14a—C13a—H13a2 | 110.2 (14) | C5c—C6c—C7c | 110.8 (10) |
H13a1—C13a—H13a2 | 110 (3) | C5c—C6c—H6c1 | 109 (2) |
C13a—C14a—C15a | 116.0 (10) | C5c—C6c—H6c2 | 109.5 (13) |
C13a—C14a—H14a1 | 109 (2) | C7c—C6c—H6c1 | 107.7 (14) |
C13a—C14a—H14a2 | 109.4 (13) | C7c—C6c—H6c2 | 108 (2) |
C15a—C14a—H14a1 | 106.1 (14) | H6c1—C6c—H6c2 | 111 (3) |
C15a—C14a—H14a2 | 107 (2) | C6c—C7c—C8c | 112.4 (10) |
H14a1—C14a—H14a2 | 109 (3) | C6c—C7c—H7c1 | 106.6 (14) |
C14a—C15a—C16a | 113.2 (10) | C6c—C7c—H7c2 | 108 (2) |
C14a—C15a—H15a1 | 108.0 (14) | C8c—C7c—H7c1 | 109 (2) |
C14a—C15a—H15a2 | 107 (2) | C8c—C7c—H7c2 | 109.7 (14) |
C16a—C15a—H15a1 | 109 (2) | H7c1—C7c—H7c2 | 111 (3) |
C16a—C15a—H15a2 | 108.5 (12) | C7c—C8c—C9c | 116.1 (10) |
H15a1—C15a—H15a2 | 111 (2) | C7c—C8c—H8c1 | 108 (2) |
C15a—C16a—C17a | 108.8 (10) | C7c—C8c—H8c2 | 108.7 (13) |
C15a—C16a—H16a1 | 110 (2) | C9c—C8c—H8c1 | 106.9 (13) |
C15a—C16a—H16a2 | 110.1 (13) | C9c—C8c—H8c2 | 108 (2) |
C17a—C16a—H16a1 | 108.5 (14) | H8c1—C8c—H8c2 | 109 (2) |
C17a—C16a—H16a2 | 109 (2) | C8c—C9c—C10c | 109.3 (9) |
H16a1—C16a—H16a2 | 110 (3) | C8c—C9c—H9c1 | 109.3 (14) |
C16a—C17a—C18a | 111.9 (10) | C8c—C9c—H9c2 | 110 (2) |
C16a—C17a—H17a1 | 108.0 (14) | C10c—C9c—H9c1 | 108 (2) |
C16a—C17a—H17a2 | 108 (2) | C10c—C9c—H9c2 | 108.5 (13) |
C18a—C17a—H17a1 | 109 (2) | H9c1—C9c—H9c2 | 112 (3) |
C18a—C17a—H17a2 | 109.0 (14) | C9c—C10c—C11c | 109.9 (10) |
H17a1—C17a—H17a2 | 111 (3) | C9c—C10c—H10c1 | 108 (2) |
C17a—C18a—C19a | 113.6 (10) | C9c—C10c—H10c2 | 108.4 (13) |
C17a—C18a—H18a1 | 108 (2) | C11c—C10c—H10c1 | 110.0 (15) |
C17a—C18a—H18a2 | 108.2 (14) | C11c—C10c—H10c2 | 110 (2) |
C19a—C18a—H18a1 | 108.7 (14) | H10c1—C10c—H10c2 | 110 (3) |
C19a—C18a—H18a2 | 108 (2) | C10c—C11c—C12c | 113.0 (10) |
H18a1—C18a—H18a2 | 109 (3) | C10c—C11c—H11c1 | 108.6 (14) |
C18a—C19a—H19a1 | 108.5 (17) | C10c—C11c—H11c2 | 108 (2) |
C18a—C19a—H19a2 | 109 (3) | C12c—C11c—H11c1 | 110 (2) |
C18a—C19a—H19a3 | 113 (2) | C12c—C11c—H11c2 | 109.4 (14) |
H19a1—C19a—H19a2 | 109 (3) | H11c1—C11c—H11c2 | 108 (3) |
H19a1—C19a—H19a3 | 108 (3) | C11c—C12c—C13c | 112.9 (9) |
H19a2—C19a—H19a3 | 109 (2) | C11c—C12c—H12c1 | 109 (2) |
O1b—C1b—O2b | 123.5 (12) | C11c—C12c—H12c2 | 110.5 (13) |
O1b—C1b—C2b | 113.2 (11) | C13c—C12c—H12c1 | 106.3 (13) |
O2b—C1b—C2b | 120.4 (13) | C13c—C12c—H12c2 | 108 (2) |
C1b—C2b—C3b | 111.3 (10) | H12c1—C12c—H12c2 | 110 (2) |
C1b—C2b—H2b1 | 110.3 (15) | C12c—C13c—C14c | 114.7 (9) |
C1b—C2b—H2b2 | 109 (2) | C12c—C13c—H13c1 | 106.4 (13) |
C3b—C2b—H2b1 | 108 (2) | C12c—C13c—H13c2 | 107 (2) |
C3b—C2b—H2b2 | 106.5 (14) | C14c—C13c—H13c1 | 110 (2) |
H2b1—C2b—H2b2 | 111 (2) | C14c—C13c—H13c2 | 109.4 (13) |
C2b—C3b—C4b | 109.5 (9) | H13c1—C13c—H13c2 | 110 (2) |
C2b—C3b—H3b1 | 107 (2) | C13c—C14c—C15c | 115.6 (10) |
C2b—C3b—H3b2 | 107.6 (14) | C13c—C14c—H14c1 | 109 (2) |
C4b—C3b—H3b1 | 111.5 (14) | C13c—C14c—H14c2 | 110.6 (14) |
C4b—C3b—H3b2 | 112 (2) | C15c—C14c—H14c1 | 105.4 (14) |
H3b1—C3b—H3b2 | 110 (2) | C15c—C14c—H14c2 | 107 (2) |
C3b—C4b—C5b | 116.2 (10) | H14c1—C14c—H14c2 | 109 (2) |
C3b—C4b—H4b1 | 109.3 (13) | C14c—C15c—C16c | 113.5 (9) |
C3b—C4b—H4b2 | 109 (2) | C14c—C15c—H15c1 | 106.3 (14) |
C5b—C4b—H4b1 | 107 (2) | C14c—C15c—H15c2 | 107 (2) |
C5b—C4b—H4b2 | 107.3 (14) | C16c—C15c—H15c1 | 110 (2) |
H4b1—C4b—H4b2 | 107 (2) | C16c—C15c—H15c2 | 111.3 (13) |
C4b—C5b—C6b | 114.6 (10) | H15c1—C15c—H15c2 | 108 (2) |
C4b—C5b—H5b1 | 108 (2) | C15c—C16c—C17c | 110.0 (10) |
C4b—C5b—H5b2 | 107.7 (14) | C15c—C16c—H16c1 | 111 (2) |
C6b—C5b—H5b1 | 108.5 (13) | C15c—C16c—H16c2 | 113.0 (13) |
C6b—C5b—H5b2 | 108 (2) | C17c—C16c—H16c1 | 105.7 (14) |
H5b1—C5b—H5b2 | 109 (3) | C17c—C16c—H16c2 | 108 (2) |
C5b—C6b—C7b | 113.5 (10) | H16c1—C16c—H16c2 | 109 (2) |
C5b—C6b—H6b1 | 109.0 (13) | C16c—C17c—C18c | 107.2 (10) |
C5b—C6b—H6b2 | 109 (2) | C16c—C17c—H17c1 | 106.9 (15) |
C7b—C6b—H6b1 | 108 (2) | C18c—C17c—H17c1 | 108 (2) |
C7b—C6b—H6b2 | 107.9 (14) | C17c—C18c—C19c | 112.2 (10) |
H6b1—C6b—H6b2 | 109 (3) | C17c—C18c—H18c1 | 107 (2) |
C6b—C7b—C8b | 113.4 (10) | C17c—C18c—H18c2 | 108.0 (13) |
C6b—C7b—H7b1 | 108 (2) | C19c—C18c—H18c1 | 109.0 (14) |
C6b—C7b—H7b2 | 108.5 (14) | C19c—C18c—H18c2 | 110 (2) |
C8b—C7b—H7b1 | 108.8 (13) | H18c1—C18c—H18c2 | 110 (3) |
C8b—C7b—H7b2 | 109 (2) | C18c—C19c—H19c1 | 109.0 (16) |
H7b1—C7b—H7b2 | 108 (2) | C18c—C19c—H19c2 | 109 (3) |
C7b—C8b—C9b | 110.3 (10) | C18c—C19c—H19c3 | 113 (2) |
C7b—C8b—H8b1 | 109.5 (13) | H19c1—C19c—H19c2 | 109 (3) |
C7b—C8b—H8b2 | 110 (2) | H19c1—C19c—H19c3 | 108 (3) |
C9b—C8b—H8b1 | 108 (2) | H19c2—C19c—H19c3 | 109 (2) |
C9b—C8b—H8b2 | 108.2 (14) | | |