The crystal structure of the β polymorph of tripalmitin (1,2,3-trihexadecanoylglycerol, β-PPP) has been determined by single-crystal X-ray diffraction. The molecules crystallize in space group P1 in an asymmetric tuning-fork conformation. This structure and the already-known crystal structures of β-tricaprin (β-CCC) and β-trilaurin (β-LLL) could be matched in an overlap model. Apart from a difference in chain length, the three structures are almost identical. The overlap model can be used to predict the crystal structure of the other members of the CnCnCn-type (n = even) TAG series reasonably accurately. This is demonstrated by predicting the crystal structure for β-trimyristin (β-MMM) and successively comparing the experimental and calculated X-ray powder diagrams.
Supporting information
| Crystallographic Information File (CIF) Contains datablock B-PPP |
| Structure factor file (SHELXL table format) Supplementary material |
CCDC reference: 131755
Data collection: CAD-4 Software (Enraf-Nonius, 1989); cell refinement: Local program CELCON; data reduction: xtal_ADDREF (Hall et al., 1995); program(s) used to solve structure: CRUNCH (de Gelder et al., 1993); program(s) used to refine structure: xtal_CRYLSQ (Hall et al., 1995); molecular graphics: xtal_ORTEP (Hall et al., 1995); software used to prepare material for publication: xtal_BONDLA_CIFIO (Hall et al., 1995).
1,2,3-trihexadecanoyl-glycerol
top
Crystal data top
C51H98O6 | Z = 2 |
Mr = 807.33 | F(000) = 904 |
Triclinic, P1 | Dx = 1.039 Mg m−3 |
Hall symbol: -P 1 | Melting point: 339 K |
a = 5.4514 (8) Å | Cu Kα radiation, λ = 1.5418 Å |
b = 11.945 (1) Å | Cell parameters from 23 reflections |
c = 40.482 (3) Å | θ = 39–41.5° |
α = 84.662 (7)° | µ = 0.5 mm−1 |
β = 86.97 (1)° | T = 243 K |
γ = 79.77 (1)° | Plank shaped, white |
V = 2581.1 (5) Å3 | 0.90 × 0.18 × 0.08 mm |
Data collection top
Enraf-Nonius CAD-4 diffractometer | θmax = 74.9°, θmin = 2.2° |
Radiation source: xray tube | h = −6→4 |
Graphite monochromator | k = −14→14 |
ω/2θ scans | l = −50→50 |
10591 measured reflections | 2 standard reflections every 60 min |
0.105910+05 independent reflections | intensity decay: 15% |
4491 reflections with Inet > 2.5σ(Inet) | |
Refinement top
Refinement on F | 98 restraints |
Least-squares matrix: full | 0 constraints |
R[F2 > 2σ(F2)] = 0.078 | H-atom x,y,z,U refined, restrained at 0.96 Å |
wR(F2) = 0.1 | w = 1/(10 + 0.01*(σFo)2 + 0.001/(σFo)) |
S = 0.70 | (Δ/σ)max = 0.012 |
4491 reflections | Δρmax = 0.41 e Å−3 |
909 parameters | Δρmin = −0.46 e Å−3 |
Crystal data top
C51H98O6 | γ = 79.77 (1)° |
Mr = 807.33 | V = 2581.1 (5) Å3 |
Triclinic, P1 | Z = 2 |
a = 5.4514 (8) Å | Cu Kα radiation |
b = 11.945 (1) Å | µ = 0.5 mm−1 |
c = 40.482 (3) Å | T = 243 K |
α = 84.662 (7)° | 0.90 × 0.18 × 0.08 mm |
β = 86.97 (1)° | |
Data collection top
Enraf-Nonius CAD-4 diffractometer | 4491 reflections with Inet > 2.5σ(Inet) |
10591 measured reflections | 2 standard reflections every 60 min |
0.105910+05 independent reflections | intensity decay: 15% |
Refinement top
R[F2 > 2σ(F2)] = 0.078 | 98 restraints |
wR(F2) = 0.1 | H-atom x,y,z,U refined, restrained at 0.96 Å |
S = 0.70 | Δρmax = 0.41 e Å−3 |
4491 reflections | Δρmin = −0.46 e Å−3 |
909 parameters | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
C1 | 0.3061 (11) | 0.4096 (5) | 0.98145 (16) | 0.037 (4) | |
C2 | 0.4352 (10) | 0.3173 (5) | 1.00549 (14) | 0.033 (4) | |
C3 | 0.5551 (10) | 0.2092 (5) | 0.98965 (14) | 0.035 (4) | |
O1a | 0.4871 (7) | 0.4338 (3) | 0.95602 (10) | 0.038 (3) | |
C1a | 0.4069 (10) | 0.4690 (5) | 0.92541 (15) | 0.034 (4) | |
O2a | 0.1876 (7) | 0.4891 (4) | 0.92015 (11) | 0.063 (4) | |
C2a | 0.6137 (11) | 0.4812 (6) | 0.90063 (17) | 0.039 (4) | |
C3a | 0.5318 (11) | 0.5633 (6) | 0.87052 (15) | 0.035 (4) | |
C4a | 0.7422 (11) | 0.5716 (6) | 0.84474 (17) | 0.039 (5) | |
C5a | 0.6671 (12) | 0.6600 (6) | 0.81605 (17) | 0.040 (5) | |
C6a | 0.8705 (12) | 0.6706 (6) | 0.78952 (16) | 0.039 (4) | |
C7a | 0.7941 (11) | 0.7610 (6) | 0.76141 (16) | 0.041 (5) | |
C8a | 0.9929 (12) | 0.7715 (6) | 0.73459 (17) | 0.041 (5) | |
C9a | 0.9174 (12) | 0.8628 (6) | 0.70649 (17) | 0.043 (5) | |
C10a | 1.1160 (12) | 0.8726 (6) | 0.67930 (17) | 0.043 (5) | |
C11a | 1.0402 (12) | 0.9628 (6) | 0.65132 (17) | 0.044 (5) | |
C12a | 1.2390 (12) | 0.9721 (6) | 0.62394 (17) | 0.044 (5) | |
C13a | 1.1600 (13) | 1.0608 (7) | 0.59556 (18) | 0.049 (5) | |
C14a | 1.3620 (13) | 1.0706 (7) | 0.56885 (18) | 0.049 (5) | |
C15a | 1.2852 (17) | 1.1569 (9) | 0.5401 (2) | 0.072 (7) | |
C16a | 1.490 (2) | 1.1688 (11) | 0.5141 (2) | 0.082 (9) | |
O1b | 0.2413 (6) | 0.2916 (3) | 1.02907 (9) | 0.034 (3) | |
C1b | 0.3136 (10) | 0.2504 (4) | 1.06000 (13) | 0.030 (4) | |
O2b | 0.5276 (6) | 0.2365 (4) | 1.06743 (10) | 0.046 (3) | |
C2b | 0.1009 (11) | 0.2246 (6) | 1.08184 (16) | 0.038 (4) | |
C3b | 0.1762 (11) | 0.1417 (6) | 1.11169 (15) | 0.035 (4) | |
C4b | −0.0359 (11) | 0.1299 (6) | 1.13698 (15) | 0.036 (4) | |
C5b | 0.0389 (11) | 0.0403 (6) | 1.16551 (16) | 0.038 (4) | |
C6b | −0.1658 (12) | 0.0295 (6) | 1.19207 (16) | 0.039 (5) | |
C7b | −0.0892 (12) | −0.0614 (6) | 1.22014 (16) | 0.040 (5) | |
C8b | −0.2886 (12) | −0.0717 (6) | 1.24701 (16) | 0.041 (5) | |
C9b | −0.2114 (12) | −0.1620 (6) | 1.27501 (17) | 0.042 (5) | |
C10b | −0.4102 (12) | −0.1717 (6) | 1.30226 (17) | 0.042 (5) | |
C11b | −0.3320 (12) | −0.2621 (6) | 1.33050 (17) | 0.044 (5) | |
C12b | −0.5295 (12) | −0.2725 (6) | 1.35746 (17) | 0.045 (5) | |
C13b | −0.4493 (13) | −0.3627 (6) | 1.38546 (17) | 0.046 (5) | |
C14b | −0.6465 (13) | −0.3746 (7) | 1.41265 (17) | 0.047 (5) | |
C15b | −0.5659 (15) | −0.4641 (7) | 1.44061 (19) | 0.057 (6) | |
C16b | −0.7661 (18) | −0.4745 (9) | 1.4676 (2) | 0.069 (7) | |
O1c | 0.3667 (7) | 0.1792 (3) | 0.96935 (10) | 0.042 (3) | |
C1c | 0.4272 (10) | 0.0787 (5) | 0.95592 (14) | 0.034 (4) | |
O2c | 0.6228 (7) | 0.0151 (4) | 0.95909 (11) | 0.050 (3) | |
C2c | 0.2141 (10) | 0.0561 (6) | 0.93600 (16) | 0.039 (4) | |
C3c | 0.1296 (11) | 0.1529 (6) | 0.90963 (17) | 0.041 (5) | |
C4c | 0.3290 (12) | 0.1690 (6) | 0.88321 (17) | 0.042 (5) | |
C5c | 0.2475 (12) | 0.2598 (6) | 0.85524 (17) | 0.042 (5) | |
C6c | 0.4468 (12) | 0.2721 (6) | 0.82840 (17) | 0.044 (5) | |
C7c | 0.3709 (12) | 0.3606 (6) | 0.79987 (17) | 0.043 (5) | |
C8c | 0.5707 (12) | 0.3698 (6) | 0.77302 (17) | 0.043 (5) | |
C9c | 0.4951 (12) | 0.4590 (6) | 0.74445 (17) | 0.043 (5) | |
C10c | 0.6933 (13) | 0.4689 (6) | 0.71748 (17) | 0.045 (5) | |
C11c | 0.6192 (12) | 0.5591 (6) | 0.68925 (17) | 0.044 (5) | |
C12c | 0.8152 (12) | 0.5696 (7) | 0.66218 (18) | 0.046 (5) | |
C13c | 0.7376 (12) | 0.6612 (6) | 0.63434 (17) | 0.045 (5) | |
C14c | 0.9330 (13) | 0.6718 (6) | 0.60709 (18) | 0.047 (5) | |
C15c | 0.8544 (14) | 0.7639 (7) | 0.5796 (2) | 0.058 (6) | |
C16c | 1.0492 (19) | 0.7754 (10) | 0.5521 (2) | 0.074 (8) | |
H11 | 0.241 (7) | 0.474 (2) | 0.9940 (8) | 0.002 (10)* | |
H12 | 0.175 (9) | 0.393 (6) | 0.9688 (15) | 0.08 (3)* | |
H2 | 0.566 (8) | 0.333 (5) | 1.0185 (13) | 0.06 (2)* | |
H31 | 0.576 (9) | 0.151 (3) | 1.0080 (9) | 0.033 (15)* | |
H32 | 0.694 (6) | 0.220 (4) | 0.9747 (9) | 0.027 (14)* | |
H21a | 0.725 (13) | 0.507 (7) | 0.9147 (18) | 0.12 (4)* | |
H22a | 0.668 (12) | 0.406 (2) | 0.8932 (15) | 0.06 (2)* | |
H31a | 0.462 (9) | 0.635 (2) | 0.8792 (12) | 0.029 (15)* | |
H32a | 0.399 (10) | 0.540 (7) | 0.8596 (18) | 0.11 (3)* | |
H41a | 0.865 (11) | 0.597 (6) | 0.8571 (17) | 0.10 (3)* | |
H42a | 0.810 (11) | 0.501 (3) | 0.8355 (15) | 0.06 (2)* | |
H51a | 0.528 (9) | 0.646 (6) | 0.8045 (16) | 0.09 (3)* | |
H52a | 0.605 (10) | 0.729 (3) | 0.8263 (13) | 0.047 (19)* | |
H61a | 0.931 (11) | 0.600 (3) | 0.7796 (14) | 0.06 (2)* | |
H62a | 1.005 (10) | 0.692 (7) | 0.8004 (18) | 0.10 (3)* | |
H71a | 0.733 (12) | 0.831 (3) | 0.7714 (15) | 0.07 (2)* | |
H72a | 0.649 (8) | 0.749 (6) | 0.7507 (16) | 0.08 (3)* | |
H91a | 0.779 (9) | 0.846 (6) | 0.6952 (16) | 0.08 (3)* | |
H92a | 0.864 (13) | 0.932 (4) | 0.7173 (17) | 0.09 (3)* | |
H81a | 1.048 (10) | 0.702 (3) | 0.7239 (13) | 0.046 (18)* | |
H82a | 1.137 (9) | 0.790 (7) | 0.744 (2) | 0.11 (3)* | |
H101a | 1.258 (9) | 0.886 (6) | 0.6904 (16) | 0.08 (3)* | |
H102a | 1.177 (10) | 0.804 (3) | 0.6685 (13) | 0.045 (18)* | |
H111a | 0.886 (6) | 0.955 (5) | 0.6422 (14) | 0.06 (2)* | |
H112a | 0.980 (12) | 1.032 (3) | 0.6618 (15) | 0.07 (2)* | |
H121a | 1.372 (11) | 0.994 (7) | 0.6352 (18) | 0.11 (3)* | |
H122a | 1.294 (11) | 0.900 (3) | 0.6148 (14) | 0.06 (2)* | |
H131a | 1.103 (13) | 1.130 (3) | 0.6063 (16) | 0.08 (3)* | |
H132a | 1.027 (10) | 1.040 (6) | 0.5842 (17) | 0.09 (3)* | |
H141a | 1.492 (12) | 1.094 (7) | 0.580 (2) | 0.13 (4)* | |
H142a | 1.424 (13) | 1.001 (3) | 0.5589 (16) | 0.08 (3)* | |
H151a | 1.167 (17) | 1.127 (9) | 0.528 (2) | 0.18 (6)* | |
H152a | 1.195 (15) | 1.219 (5) | 0.552 (2) | 0.11 (4)* | |
H161a | 1.437 (15) | 1.216 (6) | 0.4943 (13) | 0.10 (3)* | |
H162a | 1.614 (14) | 1.197 (8) | 0.526 (2) | 0.13 (4)* | |
H163a | 1.569 (18) | 1.104 (5) | 0.503 (2) | 0.14 (5)* | |
H21b | 0.016 (9) | 0.294 (3) | 1.0906 (13) | 0.041 (17)* | |
H22b | 0.000 (13) | 0.194 (7) | 1.0673 (16) | 0.11 (3)* | |
H31b | 0.253 (10) | 0.071 (3) | 1.1029 (14) | 0.06 (2)* | |
H32b | 0.304 (10) | 0.168 (6) | 1.1228 (16) | 0.09 (3)* | |
H41b | −0.163 (11) | 0.109 (7) | 1.1245 (18) | 0.11 (3)* | |
H42b | −0.103 (12) | 0.200 (3) | 1.1468 (16) | 0.08 (2)* | |
H51b | 0.108 (11) | −0.028 (3) | 1.1552 (14) | 0.06 (2)* | |
H52b | 0.176 (12) | 0.057 (9) | 1.177 (2) | 0.16 (4)* | |
H61b | −0.226 (11) | 0.099 (3) | 1.2023 (14) | 0.06 (2)* | |
H62b | −0.290 (12) | 0.004 (7) | 1.1802 (18) | 0.11 (3)* | |
H71b | −0.032 (10) | −0.131 (3) | 1.2100 (13) | 0.045 (18)* | |
H72b | 0.059 (8) | −0.048 (7) | 1.2298 (18) | 0.10 (3)* | |
H81b | −0.351 (11) | −0.003 (3) | 1.2574 (14) | 0.05 (2)* | |
H82b | −0.428 (8) | −0.088 (6) | 1.2359 (15) | 0.07 (2)* | |
H91b | −0.154 (12) | −0.230 (3) | 1.2640 (14) | 0.06 (2)* | |
H92b | −0.061 (8) | −0.150 (6) | 1.2844 (17) | 0.09 (3)* | |
H101b | −0.466 (12) | −0.103 (3) | 1.3129 (15) | 0.07 (2)* | |
H102b | −0.544 (11) | −0.194 (7) | 1.291 (2) | 0.12 (4)* | |
H111b | −0.189 (8) | −0.245 (6) | 1.3405 (16) | 0.08 (3)* | |
H112b | −0.276 (10) | −0.329 (3) | 1.3188 (12) | 0.041 (17)* | |
H121b | −0.596 (10) | −0.205 (3) | 1.3683 (13) | 0.048 (19)* | |
H122b | −0.662 (11) | −0.294 (7) | 1.3461 (18) | 0.10 (3)* | |
H131b | −0.392 (11) | −0.432 (3) | 1.3751 (14) | 0.06 (2)* | |
H132b | −0.313 (9) | −0.347 (6) | 1.3972 (16) | 0.08 (3)* | |
H141b | −0.784 (9) | −0.394 (6) | 1.4019 (17) | 0.09 (3)* | |
H142b | −0.703 (10) | −0.307 (3) | 1.4240 (12) | 0.039 (17)* | |
H151b | −0.516 (13) | −0.530 (4) | 1.4285 (15) | 0.08 (3)* | |
H152b | −0.439 (12) | −0.446 (7) | 1.4538 (19) | 0.12 (4)* | |
H161b | −0.823 (17) | −0.405 (4) | 1.478 (2) | 0.12 (4)* | |
H162b | −0.910 (14) | −0.497 (10) | 1.459 (3) | 0.19 (6)* | |
H163b | −0.709 (13) | −0.533 (4) | 1.4848 (13) | 0.08 (2)* | |
H21c | 0.082 (6) | 0.046 (4) | 0.9521 (9) | 0.022 (13)* | |
H22c | 0.296 (10) | −0.004 (4) | 0.9227 (13) | 0.06 (2)* | |
H31c | 0.063 (10) | 0.221 (3) | 0.9205 (12) | 0.043 (18)* | |
H32c | −0.000 (9) | 0.133 (6) | 0.8974 (15) | 0.07 (2)* | |
H41c | 0.465 (8) | 0.187 (5) | 0.8948 (14) | 0.06 (2)* | |
H42c | 0.403 (10) | 0.100 (3) | 0.8732 (13) | 0.045 (18)* | |
H51c | 0.102 (9) | 0.249 (7) | 0.8445 (17) | 0.10 (3)* | |
H52c | 0.192 (10) | 0.328 (3) | 0.8664 (13) | 0.048 (19)* | |
H61c | 0.514 (10) | 0.202 (3) | 0.8189 (13) | 0.044 (18)* | |
H62c | 0.579 (10) | 0.293 (6) | 0.8400 (17) | 0.09 (3)* | |
H71c | 0.307 (11) | 0.428 (3) | 0.8108 (14) | 0.06 (2)* | |
H72c | 0.225 (7) | 0.349 (5) | 0.7893 (14) | 0.06 (2)* | |
H81c | 0.713 (9) | 0.386 (6) | 0.7834 (16) | 0.08 (3)* | |
H82c | 0.630 (12) | 0.299 (3) | 0.7635 (15) | 0.07 (2)* | |
H91c | 0.439 (12) | 0.529 (3) | 0.7549 (15) | 0.07 (2)* | |
H92c | 0.341 (8) | 0.450 (7) | 0.7355 (18) | 0.10 (3)* | |
H101c | 0.838 (9) | 0.484 (7) | 0.7278 (18) | 0.10 (3)* | |
H102c | 0.757 (11) | 0.400 (3) | 0.7070 (14) | 0.06 (2)* | |
H111c | 0.570 (10) | 0.627 (3) | 0.7007 (12) | 0.042 (18)* | |
H112c | 0.469 (7) | 0.547 (6) | 0.6800 (16) | 0.07 (2)* | |
H121c | 0.958 (9) | 0.585 (6) | 0.6727 (17) | 0.09 (3)* | |
H122c | 0.878 (12) | 0.500 (3) | 0.6522 (15) | 0.07 (2)* | |
H131c | 0.605 (10) | 0.642 (6) | 0.6224 (17) | 0.09 (3)* | |
H132c | 0.682 (12) | 0.729 (3) | 0.6456 (15) | 0.07 (2)* | |
H141c | 0.998 (10) | 0.603 (3) | 0.5967 (12) | 0.040 (17)* | |
H142c | 1.072 (10) | 0.688 (7) | 0.6183 (19) | 0.11 (3)* | |
H151c | 0.709 (9) | 0.751 (7) | 0.5692 (18) | 0.10 (3)* | |
H152c | 0.791 (13) | 0.829 (4) | 0.5915 (15) | 0.08 (3)* | |
H161c | 0.988 (13) | 0.833 (5) | 0.5348 (13) | 0.08 (3)* | |
H162c | 1.197 (9) | 0.787 (7) | 0.5622 (18) | 0.09 (3)* | |
H163c | 1.101 (16) | 0.713 (5) | 0.5384 (19) | 0.11 (4)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.033 (3) | 0.037 (4) | 0.037 (4) | −0.003 (3) | 0.008 (3) | −0.001 (3) |
C2 | 0.026 (3) | 0.043 (4) | 0.029 (3) | −0.008 (3) | 0.007 (3) | 0.002 (3) |
C3 | 0.024 (3) | 0.053 (4) | 0.030 (3) | −0.008 (3) | 0.002 (2) | −0.002 (3) |
O1a | 0.025 (2) | 0.054 (3) | 0.035 (2) | −0.0121 (18) | 0.0001 (17) | 0.013 (2) |
C1a | 0.028 (3) | 0.033 (3) | 0.038 (4) | −0.001 (3) | 0.002 (3) | 0.004 (3) |
O2a | 0.021 (2) | 0.107 (4) | 0.055 (3) | −0.009 (2) | −0.003 (2) | 0.026 (3) |
C2a | 0.026 (3) | 0.048 (4) | 0.038 (4) | −0.000 (3) | 0.003 (3) | 0.009 (3) |
C3a | 0.028 (3) | 0.043 (4) | 0.030 (3) | −0.000 (3) | 0.002 (3) | 0.003 (3) |
C4a | 0.032 (3) | 0.046 (4) | 0.037 (4) | −0.003 (3) | 0.002 (3) | 0.004 (3) |
C5a | 0.034 (3) | 0.046 (4) | 0.038 (4) | −0.005 (3) | 0.004 (3) | 0.002 (3) |
C6a | 0.033 (3) | 0.048 (4) | 0.033 (4) | −0.005 (3) | 0.007 (3) | 0.004 (3) |
C7a | 0.030 (3) | 0.055 (4) | 0.034 (4) | −0.004 (3) | 0.005 (3) | 0.006 (3) |
C8a | 0.034 (3) | 0.046 (4) | 0.039 (4) | −0.006 (3) | 0.007 (3) | 0.003 (3) |
C9a | 0.035 (3) | 0.052 (4) | 0.037 (4) | −0.005 (3) | 0.004 (3) | 0.007 (3) |
C10a | 0.034 (4) | 0.053 (4) | 0.039 (4) | −0.004 (3) | 0.006 (3) | 0.004 (3) |
C11a | 0.035 (4) | 0.054 (4) | 0.036 (4) | −0.001 (3) | 0.004 (3) | 0.006 (3) |
C12a | 0.038 (4) | 0.056 (5) | 0.035 (4) | −0.006 (3) | 0.010 (3) | 0.007 (3) |
C13a | 0.045 (4) | 0.059 (5) | 0.039 (4) | −0.005 (4) | 0.006 (3) | 0.010 (4) |
C14a | 0.048 (4) | 0.061 (5) | 0.037 (4) | −0.010 (4) | 0.008 (3) | 0.007 (4) |
C15a | 0.069 (6) | 0.094 (7) | 0.047 (5) | −0.020 (5) | 0.012 (4) | 0.019 (5) |
C16a | 0.096 (7) | 0.108 (9) | 0.048 (5) | −0.045 (7) | 0.008 (5) | 0.010 (6) |
O1b | 0.027 (2) | 0.047 (3) | 0.026 (2) | −0.0090 (18) | 0.0031 (16) | 0.0036 (18) |
C1b | 0.030 (3) | 0.030 (3) | 0.027 (3) | −0.004 (2) | 0.003 (2) | 0.003 (2) |
O2b | 0.016 (2) | 0.078 (3) | 0.043 (3) | −0.015 (2) | −0.0024 (17) | 0.004 (2) |
C2b | 0.023 (3) | 0.054 (4) | 0.035 (4) | −0.004 (3) | 0.007 (3) | 0.003 (3) |
C3b | 0.024 (3) | 0.049 (4) | 0.031 (3) | −0.005 (3) | 0.008 (3) | −0.001 (3) |
C4b | 0.027 (3) | 0.049 (4) | 0.030 (3) | −0.005 (3) | 0.008 (3) | −0.002 (3) |
C5b | 0.028 (3) | 0.045 (4) | 0.036 (4) | −0.001 (3) | 0.007 (3) | 0.004 (3) |
C6b | 0.032 (3) | 0.050 (4) | 0.031 (4) | −0.004 (3) | 0.010 (3) | 0.003 (3) |
C7b | 0.037 (4) | 0.043 (4) | 0.035 (4) | −0.003 (3) | 0.004 (3) | 0.005 (3) |
C8b | 0.031 (3) | 0.053 (4) | 0.035 (4) | −0.004 (3) | 0.007 (3) | 0.004 (3) |
C9b | 0.033 (3) | 0.051 (4) | 0.039 (4) | −0.004 (3) | 0.005 (3) | 0.005 (3) |
C10b | 0.037 (4) | 0.048 (4) | 0.037 (4) | −0.005 (3) | 0.004 (3) | 0.003 (3) |
C11b | 0.038 (4) | 0.052 (4) | 0.039 (4) | −0.004 (3) | 0.004 (3) | 0.001 (3) |
C12b | 0.037 (4) | 0.056 (5) | 0.037 (4) | −0.003 (3) | 0.007 (3) | 0.007 (3) |
C13b | 0.039 (4) | 0.058 (5) | 0.036 (4) | −0.005 (3) | 0.005 (3) | 0.007 (3) |
C14b | 0.044 (4) | 0.058 (5) | 0.037 (4) | −0.007 (3) | 0.006 (3) | 0.002 (3) |
C15b | 0.064 (5) | 0.065 (5) | 0.039 (4) | −0.013 (4) | −0.000 (4) | 0.013 (4) |
C16b | 0.066 (6) | 0.087 (7) | 0.050 (5) | −0.022 (5) | 0.014 (4) | 0.017 (5) |
O1c | 0.033 (2) | 0.045 (2) | 0.047 (3) | 0.0029 (18) | −0.0110 (18) | −0.016 (2) |
C1c | 0.027 (3) | 0.042 (3) | 0.031 (3) | −0.006 (3) | 0.009 (2) | 0.001 (3) |
O2c | 0.030 (2) | 0.046 (3) | 0.073 (3) | 0.0011 (19) | −0.003 (2) | −0.020 (2) |
C2c | 0.024 (3) | 0.051 (4) | 0.040 (4) | −0.008 (3) | 0.003 (3) | 0.000 (3) |
C3c | 0.027 (3) | 0.052 (4) | 0.042 (4) | −0.007 (3) | −0.004 (3) | −0.003 (3) |
C4c | 0.033 (3) | 0.048 (4) | 0.041 (4) | −0.001 (3) | 0.002 (3) | 0.002 (3) |
C5c | 0.033 (3) | 0.047 (4) | 0.042 (4) | −0.001 (3) | 0.002 (3) | −0.001 (3) |
C6c | 0.035 (4) | 0.052 (4) | 0.042 (4) | −0.001 (3) | 0.004 (3) | 0.000 (3) |
C7c | 0.031 (3) | 0.052 (4) | 0.041 (4) | −0.001 (3) | 0.001 (3) | 0.002 (3) |
C8c | 0.032 (3) | 0.051 (4) | 0.042 (4) | −0.001 (3) | 0.003 (3) | 0.002 (3) |
C9c | 0.036 (4) | 0.051 (4) | 0.040 (4) | −0.005 (3) | 0.006 (3) | 0.003 (3) |
C10c | 0.042 (4) | 0.048 (4) | 0.042 (4) | −0.003 (3) | −0.001 (3) | 0.001 (3) |
C11c | 0.036 (4) | 0.050 (4) | 0.043 (4) | −0.004 (3) | 0.003 (3) | −0.001 (3) |
C12c | 0.035 (4) | 0.058 (5) | 0.040 (4) | −0.004 (3) | 0.002 (3) | 0.005 (3) |
C13c | 0.036 (4) | 0.058 (5) | 0.039 (4) | −0.005 (3) | 0.008 (3) | 0.001 (3) |
C14c | 0.045 (4) | 0.051 (5) | 0.043 (4) | −0.005 (3) | 0.003 (3) | 0.002 (3) |
C15c | 0.047 (4) | 0.073 (6) | 0.048 (5) | −0.009 (4) | 0.009 (4) | 0.010 (4) |
C16c | 0.073 (6) | 0.099 (8) | 0.050 (5) | −0.025 (6) | 0.005 (5) | 0.007 (5) |
Geometric parameters (Å, º) top
C1—H12 | 0.96 (6) | C7b—H71b | 0.96 (4) |
C1—H11 | 0.96 (3) | C7b—C8b | 1.509 (9) |
C1—O1a | 1.433 (7) | C8b—H82b | 0.96 (6) |
C1—C2 | 1.502 (8) | C8b—H81b | 0.96 (4) |
C2—H2 | 0.96 (6) | C8b—C9b | 1.512 (9) |
C2—O1b | 1.441 (7) | C9b—H92b | 0.96 (6) |
C2—C3 | 1.522 (8) | C9b—H91b | 0.96 (5) |
C3—H32 | 0.96 (4) | C9b—C10b | 1.516 (9) |
C3—H31 | 0.97 (4) | C10b—H101b | 0.96 (5) |
C3—O1c | 1.460 (7) | C10b—H102b | 0.96 (8) |
O1a—C1a | 1.341 (7) | C10b—C11b | 1.521 (9) |
C1a—O2a | 1.203 (7) | C11b—H111b | 0.96 (6) |
C1a—C2a | 1.487 (8) | C11b—H112b | 0.96 (4) |
C2a—H21a | 0.96 (8) | C11b—C12b | 1.504 (9) |
C2a—H22a | 0.96 (4) | C12b—H121b | 0.96 (4) |
C2a—C3a | 1.525 (9) | C12b—H122b | 0.96 (7) |
C3a—H32a | 0.96 (7) | C12b—C13b | 1.514 (10) |
C3a—H31a | 0.96 (3) | C13b—H132b | 0.96 (6) |
C3a—C4a | 1.520 (9) | C13b—H131b | 0.96 (4) |
C4a—H41a | 0.96 (7) | C13b—C14b | 1.513 (10) |
C4a—H42a | 0.96 (4) | C14b—H142b | 0.96 (4) |
C4a—C5a | 1.516 (9) | C14b—H141b | 0.96 (6) |
C5a—H51a | 0.96 (6) | C14b—C15b | 1.510 (10) |
C5a—H52a | 0.96 (4) | C15b—H152b | 0.96 (8) |
C5a—C6a | 1.516 (9) | C15b—H151b | 0.96 (5) |
C6a—H62a | 0.96 (7) | C15b—C16b | 1.515 (12) |
C6a—H61a | 0.96 (4) | C16b—H162b | 0.96 (10) |
C6a—C7a | 1.515 (9) | C16b—H161b | 0.96 (6) |
C7a—H72a | 0.96 (6) | C16b—H163b | 0.96 (5) |
C7a—H71a | 0.96 (4) | O1c—C1c | 1.345 (7) |
C7a—C8a | 1.506 (9) | C1c—O2c | 1.199 (6) |
C8a—H81a | 0.96 (4) | C1c—C2c | 1.524 (9) |
C8a—H82a | 0.96 (7) | C2c—H21c | 0.96 (3) |
C8a—C9a | 1.521 (9) | C2c—H22c | 0.96 (5) |
C9a—H91a | 0.96 (6) | C2c—C3c | 1.524 (9) |
C9a—H92a | 0.96 (5) | C3c—H32c | 0.96 (6) |
C9a—C10a | 1.514 (9) | C3c—H31c | 0.97 (4) |
C10a—H102a | 0.96 (4) | C3c—C4c | 1.509 (9) |
C10a—H101a | 0.96 (6) | C4c—H41c | 0.96 (5) |
C10a—C11a | 1.510 (9) | C4c—H42c | 0.96 (4) |
C11a—H111a | 0.96 (4) | C4c—C5c | 1.520 (9) |
C11a—H112a | 0.96 (5) | C5c—H51c | 0.96 (6) |
C11a—C12a | 1.519 (9) | C5c—H52c | 0.96 (4) |
C12a—H122a | 0.96 (4) | C5c—C6c | 1.511 (9) |
C12a—H121a | 0.96 (7) | C6c—H62c | 0.96 (7) |
C12a—C13a | 1.514 (10) | C6c—H61c | 0.96 (4) |
C13a—H132a | 0.96 (7) | C6c—C7c | 1.513 (9) |
C13a—H131a | 0.96 (5) | C7c—H72c | 0.96 (5) |
C13a—C14a | 1.514 (10) | C7c—H71c | 0.96 (4) |
C14a—H142a | 0.96 (5) | C7c—C8c | 1.508 (9) |
C14a—H141a | 0.96 (8) | C8c—H81c | 0.96 (6) |
C14a—C15a | 1.505 (11) | C8c—H82c | 0.96 (4) |
C15a—H151a | 0.96 (11) | C8c—C9c | 1.520 (9) |
C15a—H152a | 0.96 (7) | C9c—H92c | 0.96 (6) |
C15a—C16a | 1.511 (14) | C9c—H91c | 0.96 (4) |
C16a—H162a | 0.96 (9) | C9c—C10c | 1.507 (10) |
C16a—H161a | 0.96 (6) | C10c—H101c | 0.96 (6) |
C16a—H163a | 0.96 (8) | C10c—H102c | 0.96 (4) |
O1b—C1b | 1.354 (6) | C10c—C11c | 1.515 (9) |
C1b—O2b | 1.200 (6) | C11c—H112c | 0.96 (5) |
C1b—C2b | 1.480 (8) | C11c—H111c | 0.96 (4) |
C2b—H21b | 0.96 (4) | C11c—C12c | 1.502 (10) |
C2b—H22b | 0.96 (8) | C12c—H122c | 0.96 (5) |
C2b—C3b | 1.515 (9) | C12c—H121c | 0.96 (6) |
C3b—H32b | 0.96 (7) | C12c—C13c | 1.518 (10) |
C3b—H31b | 0.96 (4) | C13c—H131c | 0.96 (7) |
C3b—C4b | 1.520 (8) | C13c—H132c | 0.96 (5) |
C4b—H41b | 0.96 (7) | C13c—C14c | 1.505 (10) |
C4b—H42b | 0.96 (5) | C14c—H141c | 0.96 (4) |
C4b—C5b | 1.520 (9) | C14c—H142c | 0.96 (7) |
C5b—H52b | 0.96 (8) | C14c—C15c | 1.513 (10) |
C5b—H51b | 0.96 (4) | C15c—H151c | 0.96 (6) |
C5b—C6b | 1.522 (9) | C15c—H152c | 0.96 (5) |
C6b—H62b | 0.96 (8) | C15c—C16c | 1.509 (12) |
C6b—H61b | 0.96 (4) | C16c—H162c | 0.96 (6) |
C6b—C7b | 1.518 (9) | C16c—H163c | 0.96 (7) |
C7b—H72b | 0.96 (6) | C16c—H161c | 0.96 (5) |
| | | |
H12—C1—H11 | 109 (4) | H71b—C7b—C6b | 106 (3) |
H12—C1—O1a | 102 (3) | C8b—C7b—C6b | 114.5 (5) |
H12—C1—C2 | 119 (4) | H82b—C8b—H81b | 105 (5) |
H11—C1—O1a | 114 (2) | H82b—C8b—C7b | 105 (3) |
H11—C1—C2 | 107 (2) | H82b—C8b—C9b | 111 (4) |
O1a—C1—C2 | 107.2 (4) | H81b—C8b—C7b | 115 (3) |
H2—C2—O1b | 106 (3) | H81b—C8b—C9b | 106 (3) |
H2—C2—C1 | 119 (4) | C7b—C8b—C9b | 114.4 (5) |
H2—C2—C3 | 104 (3) | H92b—C9b—H91b | 102 (6) |
O1b—C2—C1 | 104.7 (4) | H92b—C9b—C8b | 110 (4) |
O1b—C2—C3 | 109.4 (5) | H92b—C9b—C10b | 110 (4) |
C1—C2—C3 | 114.0 (5) | H91b—C9b—C8b | 104 (3) |
H32—C3—H31 | 120 (4) | H91b—C9b—C10b | 115 (3) |
H32—C3—O1c | 106 (2) | C8b—C9b—C10b | 114.6 (5) |
H32—C3—C2 | 113 (3) | H101b—C10b—H102b | 111 (6) |
H31—C3—O1c | 105 (3) | H101b—C10b—C9b | 114 (4) |
H31—C3—C2 | 104 (2) | H101b—C10b—C11b | 105 (3) |
O1c—C3—C2 | 106.7 (4) | H102b—C10b—C9b | 104 (4) |
C1a—O1a—C1 | 118.0 (4) | H102b—C10b—C11b | 108 (5) |
O2a—C1a—O1a | 120.8 (5) | C9b—C10b—C11b | 114.6 (5) |
O2a—C1a—C2a | 126.2 (6) | H111b—C11b—H112b | 107 (5) |
O1a—C1a—C2a | 113.0 (5) | H111b—C11b—C12b | 108 (4) |
H21a—C2a—H22a | 116 (6) | H111b—C11b—C10b | 109 (4) |
H21a—C2a—C1a | 99 (4) | H112b—C11b—C12b | 116 (3) |
H21a—C2a—C3a | 115 (5) | H112b—C11b—C10b | 102 (3) |
H22a—C2a—C1a | 105 (4) | C12b—C11b—C10b | 114.7 (5) |
H22a—C2a—C3a | 108 (3) | H121b—C12b—H122b | 108 (5) |
C1a—C2a—C3a | 113.1 (5) | H121b—C12b—C11b | 117 (3) |
H32a—C3a—H31a | 106 (5) | H121b—C12b—C13b | 105 (3) |
H32a—C3a—C4a | 107 (4) | H122b—C12b—C11b | 103 (4) |
H32a—C3a—C2a | 111 (4) | H122b—C12b—C13b | 109 (4) |
H31a—C3a—C4a | 114 (3) | C11b—C12b—C13b | 114.2 (5) |
H31a—C3a—C2a | 106 (3) | H132b—C13b—H131b | 108 (5) |
C4a—C3a—C2a | 112.7 (5) | H132b—C13b—C14b | 103 (4) |
H41a—C4a—H42a | 111 (5) | H132b—C13b—C12b | 113 (4) |
H41a—C4a—C5a | 109 (4) | H131b—C13b—C14b | 113 (3) |
H41a—C4a—C3a | 103 (4) | H131b—C13b—C12b | 106 (3) |
H42a—C4a—C5a | 108 (3) | C14b—C13b—C12b | 114.8 (5) |
H42a—C4a—C3a | 114 (3) | H142b—C14b—H141b | 110 (5) |
C5a—C4a—C3a | 112.8 (5) | H142b—C14b—C15b | 103 (3) |
H51a—C5a—H52a | 104 (5) | H142b—C14b—C13b | 115 (3) |
H51a—C5a—C4a | 113 (4) | H141b—C14b—C15b | 109 (4) |
H51a—C5a—C6a | 105 (4) | H141b—C14b—C13b | 105 (4) |
H52a—C5a—C4a | 105 (3) | C15b—C14b—C13b | 114.7 (6) |
H52a—C5a—C6a | 114 (3) | H152b—C15b—H151b | 115 (6) |
C4a—C5a—C6a | 114.7 (5) | H152b—C15b—C14b | 114 (5) |
H62a—C6a—H61a | 109 (5) | H152b—C15b—C16b | 99 (4) |
H62a—C6a—C7a | 108 (4) | H151b—C15b—C14b | 101 (3) |
H62a—C6a—C5a | 106 (4) | H151b—C15b—C16b | 115 (4) |
H61a—C6a—C7a | 107 (3) | C14b—C15b—C16b | 113.9 (7) |
H61a—C6a—C5a | 113 (3) | H162b—C16b—H161b | 107 (8) |
C7a—C6a—C5a | 114.0 (5) | H162b—C16b—H163b | 105 (8) |
H72a—C7a—H71a | 102 (5) | H162b—C16b—C15b | 112 (6) |
H72a—C7a—C8a | 107 (4) | H161b—C16b—H163b | 107 (6) |
H72a—C7a—C6a | 112 (4) | H161b—C16b—C15b | 113 (5) |
H71a—C7a—C8a | 113 (3) | H163b—C16b—C15b | 112 (4) |
H71a—C7a—C6a | 107 (3) | C1c—O1c—C3 | 116.0 (4) |
C8a—C7a—C6a | 114.7 (5) | O2c—C1c—O1c | 124.6 (6) |
H81a—C8a—H82a | 107 (6) | O2c—C1c—C2c | 124.3 (6) |
H81a—C8a—C7a | 113 (3) | O1c—C1c—C2c | 111.0 (4) |
H81a—C8a—C9a | 105 (3) | H21c—C2c—H22c | 123 (4) |
H82a—C8a—C7a | 109 (4) | H21c—C2c—C3c | 111 (2) |
H82a—C8a—C9a | 107 (5) | H21c—C2c—C1c | 105 (2) |
C7a—C8a—C9a | 114.8 (5) | H22c—C2c—C3c | 102 (3) |
H91a—C9a—H92a | 109 (6) | H22c—C2c—C1c | 102 (3) |
H91a—C9a—C10a | 104 (4) | C3c—C2c—C1c | 112.6 (6) |
H91a—C9a—C8a | 111 (4) | H32c—C3c—H31c | 109 (5) |
H92a—C9a—C10a | 114 (4) | H32c—C3c—C4c | 103 (3) |
H92a—C9a—C8a | 105 (4) | H32c—C3c—C2c | 109 (4) |
C10a—C9a—C8a | 114.9 (5) | H31c—C3c—C4c | 114 (3) |
H102a—C10a—H101a | 104 (5) | H31c—C3c—C2c | 109 (3) |
H102a—C10a—C11a | 105 (3) | C4c—C3c—C2c | 113.1 (5) |
H102a—C10a—C9a | 116 (3) | H41c—C4c—H42c | 103 (5) |
H101a—C10a—C11a | 112 (4) | H41c—C4c—C3c | 105 (3) |
H101a—C10a—C9a | 105 (4) | H41c—C4c—C5c | 112 (4) |
C11a—C10a—C9a | 114.9 (5) | H42c—C4c—C3c | 114 (3) |
H111a—C11a—H112a | 98 (5) | H42c—C4c—C5c | 107 (3) |
H111a—C11a—C10a | 112 (4) | C3c—C4c—C5c | 114.8 (5) |
H111a—C11a—C12a | 111 (3) | H51c—C5c—H52c | 104 (5) |
H112a—C11a—C10a | 106 (3) | H51c—C5c—C6c | 107 (4) |
H112a—C11a—C12a | 115 (4) | H51c—C5c—C4c | 114 (4) |
C10a—C11a—C12a | 114.8 (5) | H52c—C5c—C6c | 114 (3) |
H122a—C12a—H121a | 110 (6) | H52c—C5c—C4c | 104 (3) |
H122a—C12a—C13a | 108 (3) | C6c—C5c—C4c | 114.1 (5) |
H122a—C12a—C11a | 111 (3) | H62c—C6c—H61c | 107 (5) |
H121a—C12a—C13a | 109 (5) | H62c—C6c—C5c | 104 (4) |
H121a—C12a—C11a | 103 (4) | H62c—C6c—C7c | 110 (4) |
C13a—C12a—C11a | 114.6 (5) | H61c—C6c—C5c | 113 (3) |
H132a—C13a—H131a | 111 (6) | H61c—C6c—C7c | 107 (3) |
H132a—C13a—C14a | 104 (4) | C5c—C6c—C7c | 115.6 (5) |
H132a—C13a—C12a | 110 (4) | H72c—C7c—H71c | 101 (5) |
H131a—C13a—C14a | 114 (4) | H72c—C7c—C8c | 107 (3) |
H131a—C13a—C12a | 104 (4) | H72c—C7c—C6c | 113 (4) |
C14a—C13a—C12a | 113.9 (6) | H71c—C7c—C8c | 117 (3) |
H142a—C14a—H141a | 110 (6) | H71c—C7c—C6c | 103 (3) |
H142a—C14a—C15a | 105 (4) | C8c—C7c—C6c | 114.8 (5) |
H142a—C14a—C13a | 114 (4) | H81c—C8c—H82c | 104 (6) |
H141a—C14a—C15a | 109 (5) | H81c—C8c—C7c | 107 (4) |
H141a—C14a—C13a | 104 (5) | H81c—C8c—C9c | 110 (4) |
C15a—C14a—C13a | 114.6 (6) | H82c—C8c—C7c | 113 (4) |
H151a—C15a—H152a | 108 (8) | H82c—C8c—C9c | 107 (3) |
H151a—C15a—C14a | 106 (6) | C7c—C8c—C9c | 114.8 (5) |
H151a—C15a—C16a | 103 (6) | H92c—C9c—H91c | 100 (6) |
H152a—C15a—C14a | 101 (4) | H92c—C9c—C10c | 111 (4) |
H152a—C15a—C16a | 124 (5) | H92c—C9c—C8c | 111 (5) |
C14a—C15a—C16a | 114.3 (7) | H91c—C9c—C10c | 114 (4) |
H162a—C16a—H161a | 113 (7) | H91c—C9c—C8c | 104 (3) |
H162a—C16a—H163a | 109 (8) | C10c—C9c—C8c | 115.2 (5) |
H162a—C16a—C15a | 104 (5) | H101c—C10c—H102c | 103 (6) |
H161a—C16a—H163a | 95 (6) | H101c—C10c—C9c | 107 (4) |
H161a—C16a—C15a | 115 (5) | H101c—C10c—C11c | 110 (4) |
H163a—C16a—C15a | 120 (5) | H102c—C10c—C9c | 116 (3) |
C1b—O1b—C2 | 116.5 (4) | H102c—C10c—C11c | 105 (3) |
O2b—C1b—O1b | 121.8 (5) | C9c—C10c—C11c | 115.2 (5) |
O2b—C1b—C2b | 126.3 (5) | H112c—C11c—H111c | 104 (5) |
O1b—C1b—C2b | 111.9 (5) | H112c—C11c—C12c | 110 (4) |
H21b—C2b—H22b | 113 (5) | H112c—C11c—C10c | 110 (4) |
H21b—C2b—C1b | 109 (3) | H111c—C11c—C12c | 114 (3) |
H21b—C2b—C3b | 106 (3) | H111c—C11c—C10c | 102 (3) |
H22b—C2b—C1b | 103 (4) | C12c—C11c—C10c | 115.7 (5) |
H22b—C2b—C3b | 112 (4) | H122c—C12c—H121c | 104 (6) |
C1b—C2b—C3b | 113.9 (5) | H122c—C12c—C11c | 114 (4) |
H32b—C3b—H31b | 107 (5) | H122c—C12c—C13c | 107 (3) |
H32b—C3b—C2b | 109 (4) | H121c—C12c—C11c | 106 (4) |
H32b—C3b—C4b | 107 (4) | H121c—C12c—C13c | 110 (4) |
H31b—C3b—C2b | 106 (3) | C11c—C12c—C13c | 114.7 (5) |
H31b—C3b—C4b | 114 (3) | H131c—C13c—H132c | 111 (6) |
C2b—C3b—C4b | 113.9 (5) | H131c—C13c—C14c | 102 (4) |
H41b—C4b—H42b | 109 (6) | H131c—C13c—C12c | 110 (4) |
H41b—C4b—C5b | 111 (5) | H132c—C13c—C14c | 115 (4) |
H41b—C4b—C3b | 104 (4) | H132c—C13c—C12c | 104 (3) |
H42b—C4b—C5b | 106 (4) | C14c—C13c—C12c | 114.9 (5) |
H42b—C4b—C3b | 113 (4) | H141c—C14c—H142c | 104 (6) |
C5b—C4b—C3b | 113.1 (5) | H141c—C14c—C13c | 116 (3) |
H52b—C5b—H51b | 104 (6) | H141c—C14c—C15c | 107 (3) |
H52b—C5b—C4b | 111 (6) | H142c—C14c—C13c | 104 (4) |
H52b—C5b—C6b | 105 (5) | H142c—C14c—C15c | 111 (5) |
H51b—C5b—C4b | 105 (3) | C13c—C14c—C15c | 114.5 (6) |
H51b—C5b—C6b | 116 (3) | H151c—C15c—H152c | 102 (6) |
C4b—C5b—C6b | 114.6 (5) | H151c—C15c—C16c | 106 (4) |
H62b—C6b—H61b | 114 (6) | H151c—C15c—C14c | 111 (5) |
H62b—C6b—C7b | 107 (5) | H152c—C15c—C16c | 118 (4) |
H62b—C6b—C5b | 103 (4) | H152c—C15c—C14c | 103 (3) |
H61b—C6b—C7b | 106 (3) | C16c—C15c—C14c | 115.0 (7) |
H61b—C6b—C5b | 113 (3) | H162c—C16c—H163c | 106 (7) |
C7b—C6b—C5b | 113.9 (5) | H162c—C16c—H161c | 115 (6) |
H72b—C7b—H71b | 103 (5) | H162c—C16c—C15c | 107 (4) |
H72b—C7b—C8b | 110 (4) | H163c—C16c—H161c | 98 (5) |
H72b—C7b—C6b | 110 (4) | H163c—C16c—C15c | 119 (5) |
H71b—C7b—C8b | 113 (3) | H161c—C16c—C15c | 112 (4) |
| | | |
O1a—C1—C2—C3 | −56.9 (7) | C6b—C7b—C8b—H81b | −57 (4) |
O1a—C1—C2—O1b | −176.3 (5) | C6b—C7b—C8b—H82b | 58 (4) |
O1a—C1—C2—H2 | 66 (3) | H71b—C7b—C8b—C9b | 58 (4) |
H11—C1—C2—C3 | −179 (2) | H71b—C7b—C8b—H81b | −179 (5) |
H11—C1—C2—O1b | 62 (2) | H71b—C7b—C8b—H82b | −64 (5) |
H11—C1—C2—H2 | −56 (4) | H72b—C7b—C8b—C9b | −56 (5) |
H12—C1—C2—C3 | 58 (4) | H72b—C7b—C8b—H81b | 67 (6) |
H12—C1—C2—O1b | −61 (4) | H72b—C7b—C8b—H82b | −178 (6) |
H12—C1—C2—H2 | −179 (5) | C7b—C8b—C9b—C10b | 179.3 (6) |
C2—C1—O1a—C1a | 149.5 (5) | C7b—C8b—C9b—H91b | −54 (4) |
H11—C1—O1a—C1a | −93 (2) | C7b—C8b—C9b—H92b | 55 (4) |
H12—C1—O1a—C1a | 24 (4) | H81b—C8b—C9b—C10b | 52 (4) |
C1—C2—C3—O1c | −49.0 (6) | H81b—C8b—C9b—H91b | 178 (5) |
C1—C2—C3—H31 | −160 (3) | H81b—C8b—C9b—H92b | −73 (6) |
C1—C2—C3—H32 | 67 (2) | H82b—C8b—C9b—C10b | −62 (4) |
O1b—C2—C3—O1c | 67.7 (5) | H82b—C8b—C9b—H91b | 65 (5) |
O1b—C2—C3—H31 | −44 (3) | H82b—C8b—C9b—H92b | 174 (5) |
O1b—C2—C3—H32 | −176 (2) | C8b—C9b—C10b—C11b | −179.7 (6) |
H2—C2—C3—O1c | −180 (3) | C8b—C9b—C10b—H101b | −59 (4) |
H2—C2—C3—H31 | 69 (5) | C8b—C9b—C10b—H102b | 63 (5) |
H2—C2—C3—H32 | −64 (4) | H91b—C9b—C10b—C11b | 60 (4) |
C1—C2—O1b—C1b | −152.7 (5) | H91b—C9b—C10b—H101b | −179 (6) |
C3—C2—O1b—C1b | 84.8 (6) | H91b—C9b—C10b—H102b | −58 (6) |
H2—C2—O1b—C1b | −26 (4) | H92b—C9b—C10b—C11b | −55 (5) |
C2—C3—O1c—C1c | −173.1 (5) | H92b—C9b—C10b—H101b | 66 (6) |
H31—C3—O1c—C1c | −63 (3) | H92b—C9b—C10b—H102b | −172 (7) |
H32—C3—O1c—C1c | 66 (3) | C9b—C10b—C11b—C12b | −179.6 (6) |
C1—O1a—C1a—O2a | 6.3 (8) | C9b—C10b—C11b—H111b | 60 (4) |
C1—O1a—C1a—C2a | −174.8 (5) | C9b—C10b—C11b—H112b | −54 (3) |
O1a—C1a—C2a—C3a | −156.8 (5) | H101b—C10b—C11b—C12b | 55 (4) |
O1a—C1a—C2a—H21a | −35 (5) | H101b—C10b—C11b—H111b | −66 (6) |
O1a—C1a—C2a—H22a | 85 (4) | H101b—C10b—C11b—H112b | −179 (5) |
O2a—C1a—C2a—C3a | 22.0 (10) | H102b—C10b—C11b—C12b | −64 (5) |
O2a—C1a—C2a—H21a | 144 (5) | H102b—C10b—C11b—H111b | 175 (6) |
O2a—C1a—C2a—H22a | −96 (4) | H102b—C10b—C11b—H112b | 62 (6) |
C1a—C2a—C3a—C4a | −177.8 (6) | C10b—C11b—C12b—C13b | −179.9 (7) |
C1a—C2a—C3a—H31a | 57 (3) | C10b—C11b—C12b—H121b | −57 (4) |
C1a—C2a—C3a—H32a | −57 (4) | C10b—C11b—C12b—H122b | 62 (5) |
H21a—C2a—C3a—C4a | 70 (5) | H111b—C11b—C12b—C13b | −58 (4) |
H21a—C2a—C3a—H31a | −55 (5) | H111b—C11b—C12b—H121b | 64 (6) |
H21a—C2a—C3a—H32a | −169 (6) | H111b—C11b—C12b—H122b | −177 (6) |
H22a—C2a—C3a—C4a | −61 (4) | H112b—C11b—C12b—C13b | 62 (3) |
H22a—C2a—C3a—H31a | 174 (5) | H112b—C11b—C12b—H121b | −176 (5) |
H22a—C2a—C3a—H32a | 59 (6) | H112b—C11b—C12b—H122b | −57 (6) |
C2a—C3a—C4a—C5a | −175.4 (6) | C11b—C12b—C13b—C14b | −179.6 (7) |
C2a—C3a—C4a—H41a | −59 (4) | C11b—C12b—C13b—H131b | −55 (4) |
C2a—C3a—C4a—H42a | 61 (4) | C11b—C12b—C13b—H132b | 63 (4) |
H31a—C3a—C4a—C5a | −55 (3) | H121b—C12b—C13b—C14b | 51 (4) |
H31a—C3a—C4a—H41a | 62 (5) | H121b—C12b—C13b—H131b | 176 (5) |
H31a—C3a—C4a—H42a | −178 (5) | H121b—C12b—C13b—H132b | −67 (5) |
H32a—C3a—C4a—C5a | 62 (5) | H122b—C12b—C13b—C14b | −64 (4) |
H32a—C3a—C4a—H41a | 179 (6) | H122b—C12b—C13b—H131b | 61 (6) |
H32a—C3a—C4a—H42a | −62 (6) | H122b—C12b—C13b—H132b | 178 (6) |
C3a—C4a—C5a—C6a | −179.5 (6) | C12b—C13b—C14b—C15b | −179.7 (7) |
C3a—C4a—C5a—H51a | −58 (4) | C12b—C13b—C14b—H141b | 60 (4) |
C3a—C4a—C5a—H52a | 55 (4) | C12b—C13b—C14b—H142b | −61 (3) |
H41a—C4a—C5a—C6a | 67 (4) | H131b—C13b—C14b—C15b | 59 (4) |
H41a—C4a—C5a—H51a | −172 (6) | H131b—C13b—C14b—H141b | −61 (6) |
H41a—C4a—C5a—H52a | −58 (5) | H131b—C13b—C14b—H142b | 178 (5) |
H42a—C4a—C5a—C6a | −53 (4) | H132b—C13b—C14b—C15b | −57 (4) |
H42a—C4a—C5a—H51a | 68 (6) | H132b—C13b—C14b—H141b | −177 (6) |
H42a—C4a—C5a—H52a | −178 (5) | H132b—C13b—C14b—H142b | 62 (5) |
C4a—C5a—C6a—C7a | −178.8 (6) | C13b—C14b—C15b—C16b | 179.9 (8) |
C4a—C5a—C6a—H61a | 59 (4) | C13b—C14b—C15b—H151b | −56 (4) |
C4a—C5a—C6a—H62a | −60 (5) | C13b—C14b—C15b—H152b | 67 (5) |
H51a—C5a—C6a—C7a | 56 (4) | H141b—C14b—C15b—C16b | −62 (4) |
H51a—C5a—C6a—H61a | −67 (6) | H141b—C14b—C15b—H151b | 62 (6) |
H51a—C5a—C6a—H62a | 174 (6) | H141b—C14b—C15b—H152b | −175 (6) |
H52a—C5a—C6a—C7a | −58 (4) | H142b—C14b—C15b—C16b | 55 (3) |
H52a—C5a—C6a—H61a | 180 (5) | H142b—C14b—C15b—H151b | 178 (6) |
H52a—C5a—C6a—H62a | 60 (6) | H142b—C14b—C15b—H152b | −58 (6) |
C5a—C6a—C7a—C8a | −179.2 (6) | C14b—C15b—C16b—H161b | −59 (6) |
C5a—C6a—C7a—H71a | 54 (4) | C14b—C15b—C16b—H162b | 62 (7) |
C5a—C6a—C7a—H72a | −57 (4) | C14b—C15b—C16b—H163b | 179 (4) |
H61a—C6a—C7a—C8a | −54 (4) | H151b—C15b—C16b—H161b | −175 (7) |
H61a—C6a—C7a—H71a | 180 (5) | H151b—C15b—C16b—H162b | −54 (8) |
H61a—C6a—C7a—H72a | 68 (5) | H151b—C15b—C16b—H163b | 64 (6) |
H62a—C6a—C7a—C8a | 63 (4) | H152b—C15b—C16b—H161b | 62 (8) |
H62a—C6a—C7a—H71a | −63 (6) | H152b—C15b—C16b—H162b | −177 (9) |
H62a—C6a—C7a—H72a | −174 (6) | H152b—C15b—C16b—H163b | −59 (6) |
C6a—C7a—C8a—C9a | −179.5 (6) | C3—O1c—C1c—O2c | −1.4 (8) |
C6a—C7a—C8a—H81a | 60 (4) | C3—O1c—C1c—C2c | 178.8 (5) |
C6a—C7a—C8a—H82a | −59 (5) | O1c—C1c—C2c—C3c | 54.7 (6) |
H71a—C7a—C8a—C9a | −56 (4) | O1c—C1c—C2c—H21c | −67 (3) |
H71a—C7a—C8a—H81a | −177 (5) | O1c—C1c—C2c—H22c | 164 (3) |
H71a—C7a—C8a—H82a | 64 (6) | O2c—C1c—C2c—C3c | −125.2 (6) |
H72a—C7a—C8a—C9a | 55 (4) | O2c—C1c—C2c—H21c | 113 (3) |
H72a—C7a—C8a—H81a | −65 (6) | O2c—C1c—C2c—H22c | −16 (3) |
H72a—C7a—C8a—H82a | 176 (6) | C1c—C2c—C3c—C4c | 63.9 (8) |
C7a—C8a—C9a—C10a | −179.4 (6) | C1c—C2c—C3c—H31c | −64 (3) |
C7a—C8a—C9a—H91a | −62 (4) | C1c—C2c—C3c—H32c | 178 (3) |
C7a—C8a—C9a—H92a | 55 (5) | H21c—C2c—C3c—C4c | −178 (3) |
H81a—C8a—C9a—C10a | −54 (4) | H21c—C2c—C3c—H31c | 55 (4) |
H81a—C8a—C9a—H91a | 64 (5) | H21c—C2c—C3c—H32c | −64 (5) |
H81a—C8a—C9a—H92a | −180 (6) | H22c—C2c—C3c—C4c | −45 (4) |
H82a—C8a—C9a—C10a | 59 (4) | H22c—C2c—C3c—H31c | −173 (5) |
H82a—C8a—C9a—H91a | 177 (6) | H22c—C2c—C3c—H32c | 69 (5) |
H82a—C8a—C9a—H92a | −66 (6) | C2c—C3c—C4c—C5c | 176.4 (6) |
C8a—C9a—C10a—C11a | 179.7 (6) | C2c—C3c—C4c—H41c | −60 (4) |
C8a—C9a—C10a—H101a | −57 (4) | C2c—C3c—C4c—H42c | 52 (4) |
C8a—C9a—C10a—H102a | 57 (4) | H31c—C3c—C4c—C5c | −59 (3) |
H91a—C9a—C10a—C11a | 58 (4) | H31c—C3c—C4c—H41c | 64 (5) |
H91a—C9a—C10a—H101a | −178 (6) | H31c—C3c—C4c—H42c | 177 (5) |
H91a—C9a—C10a—H102a | −64 (6) | H32c—C3c—C4c—C5c | 59 (4) |
H92a—C9a—C10a—C11a | −60 (5) | H32c—C3c—C4c—H41c | −178 (5) |
H92a—C9a—C10a—H101a | 64 (6) | H32c—C3c—C4c—H42c | −66 (5) |
H92a—C9a—C10a—H102a | 178 (6) | C3c—C4c—C5c—C6c | −178.0 (6) |
C9a—C10a—C11a—C12a | −179.6 (6) | C3c—C4c—C5c—H51c | −55 (4) |
C9a—C10a—C11a—H111a | −53 (4) | C3c—C4c—C5c—H52c | 58 (4) |
C9a—C10a—C11a—H112a | 53 (4) | H41c—C4c—C5c—C6c | 62 (3) |
H101a—C10a—C11a—C12a | 61 (4) | H41c—C4c—C5c—H51c | −174 (5) |
H101a—C10a—C11a—H111a | −172 (5) | H41c—C4c—C5c—H52c | −62 (5) |
H101a—C10a—C11a—H112a | −67 (6) | H42c—C4c—C5c—C6c | −50 (3) |
H102a—C10a—C11a—C12a | −52 (4) | H42c—C4c—C5c—H51c | 74 (5) |
H102a—C10a—C11a—H111a | 76 (5) | H42c—C4c—C5c—H52c | −174 (5) |
H102a—C10a—C11a—H112a | −179 (5) | C4c—C5c—C6c—C7c | 179.1 (6) |
C10a—C11a—C12a—C13a | 178.6 (7) | C4c—C5c—C6c—H61c | 55 (4) |
C10a—C11a—C12a—H121a | −62 (5) | C4c—C5c—C6c—H62c | −61 (4) |
C10a—C11a—C12a—H122a | 56 (4) | H51c—C5c—C6c—C7c | 52 (5) |
H111a—C11a—C12a—C13a | 51 (4) | H51c—C5c—C6c—H61c | −72 (6) |
H111a—C11a—C12a—H121a | 170 (6) | H51c—C5c—C6c—H62c | 172 (6) |
H111a—C11a—C12a—H122a | −72 (5) | H52c—C5c—C6c—C7c | −62 (4) |
H112a—C11a—C12a—C13a | −58 (4) | H52c—C5c—C6c—H61c | 174 (5) |
H112a—C11a—C12a—H121a | 60 (6) | H52c—C5c—C6c—H62c | 58 (6) |
H112a—C11a—C12a—H122a | 179 (6) | C5c—C6c—C7c—C8c | −178.8 (7) |
C11a—C12a—C13a—C14a | 178.8 (7) | C5c—C6c—C7c—H71c | 53 (4) |
C11a—C12a—C13a—H131a | 54 (4) | C5c—C6c—C7c—H72c | −55 (4) |
C11a—C12a—C13a—H132a | −64 (4) | H61c—C6c—C7c—C8c | −52 (3) |
H121a—C12a—C13a—C14a | 63 (4) | H61c—C6c—C7c—H71c | −180 (5) |
H121a—C12a—C13a—H131a | −62 (6) | H61c—C6c—C7c—H72c | 72 (5) |
H121a—C12a—C13a—H132a | −180 (6) | H62c—C6c—C7c—C8c | 64 (4) |
H122a—C12a—C13a—C14a | −57 (4) | H62c—C6c—C7c—H71c | −64 (5) |
H122a—C12a—C13a—H131a | 178 (6) | H62c—C6c—C7c—H72c | −172 (5) |
H122a—C12a—C13a—H132a | 60 (6) | C6c—C7c—C8c—C9c | −179.7 (7) |
C12a—C13a—C14a—C15a | 178.9 (7) | C6c—C7c—C8c—H81c | −57 (4) |
C12a—C13a—C14a—H141a | −62 (5) | C6c—C7c—C8c—H82c | 57 (4) |
C12a—C13a—C14a—H142a | 58 (4) | H71c—C7c—C8c—C9c | −59 (4) |
H131a—C13a—C14a—C15a | −62 (4) | H71c—C7c—C8c—H81c | 64 (6) |
H131a—C13a—C14a—H141a | 57 (7) | H71c—C7c—C8c—H82c | 178 (6) |
H131a—C13a—C14a—H142a | 177 (6) | H72c—C7c—C8c—C9c | 54 (4) |
H132a—C13a—C14a—C15a | 59 (4) | H72c—C7c—C8c—H81c | 177 (6) |
H132a—C13a—C14a—H141a | 178 (7) | H72c—C7c—C8c—H82c | −69 (6) |
H132a—C13a—C14a—H142a | −62 (6) | C7c—C8c—C9c—C10c | 180.0 (7) |
C13a—C14a—C15a—C16a | 178.1 (9) | C7c—C8c—C9c—H91c | 55 (4) |
C13a—C14a—C15a—H151a | −69 (6) | C7c—C8c—C9c—H92c | −52 (5) |
C13a—C14a—C15a—H152a | 43 (5) | H81c—C8c—C9c—C10c | 59 (4) |
H141a—C14a—C15a—C16a | 62 (5) | H81c—C8c—C9c—H91c | −66 (6) |
H141a—C14a—C15a—H151a | 175 (7) | H81c—C8c—C9c—H92c | −173 (6) |
H141a—C14a—C15a—H152a | −73 (7) | H82c—C8c—C9c—C10c | −54 (4) |
H142a—C14a—C15a—C16a | −56 (4) | H82c—C8c—C9c—H91c | −179 (6) |
H142a—C14a—C15a—H151a | 57 (7) | H82c—C8c—C9c—H92c | 74 (6) |
H142a—C14a—C15a—H152a | 169 (7) | C8c—C9c—C10c—C11c | −179.2 (7) |
C14a—C15a—C16a—H161a | 172 (5) | C8c—C9c—C10c—H101c | −56 (5) |
C14a—C15a—C16a—H162a | −64 (5) | C8c—C9c—C10c—H102c | 58 (4) |
C14a—C15a—C16a—H163a | 59 (7) | H91c—C9c—C10c—C11c | −59 (4) |
H151a—C15a—C16a—H161a | 57 (8) | H91c—C9c—C10c—H101c | 64 (6) |
H151a—C15a—C16a—H162a | −178 (8) | H91c—C9c—C10c—H102c | 178 (6) |
H151a—C15a—C16a—H163a | −56 (9) | H92c—C9c—C10c—C11c | 53 (5) |
H152a—C15a—C16a—H161a | −65 (8) | H92c—C9c—C10c—H101c | 176 (7) |
H152a—C15a—C16a—H162a | 60 (8) | H92c—C9c—C10c—H102c | −70 (6) |
H152a—C15a—C16a—H163a | −177 (9) | C9c—C10c—C11c—C12c | −179.9 (7) |
C2—O1b—C1b—O2b | 0.3 (8) | C9c—C10c—C11c—H111c | 56 (3) |
C2—O1b—C1b—C2b | −178.7 (5) | C9c—C10c—C11c—H112c | −54 (4) |
O1b—C1b—C2b—C3b | 159.4 (5) | H101c—C10c—C11c—C12c | 58 (4) |
O1b—C1b—C2b—H21b | −83 (3) | H101c—C10c—C11c—H111c | −66 (5) |
O1b—C1b—C2b—H22b | 38 (4) | H101c—C10c—C11c—H112c | −176 (6) |
O2b—C1b—C2b—C3b | −19.6 (9) | H102c—C10c—C11c—C12c | −51 (4) |
O2b—C1b—C2b—H21b | 98 (3) | H102c—C10c—C11c—H111c | −175 (5) |
O2b—C1b—C2b—H22b | −141 (4) | H102c—C10c—C11c—H112c | 74 (5) |
C1b—C2b—C3b—C4b | 170.6 (6) | C10c—C11c—C12c—C13c | −179.4 (7) |
C1b—C2b—C3b—H31b | −63 (4) | C10c—C11c—C12c—H121c | −58 (4) |
C1b—C2b—C3b—H32b | 51 (4) | C10c—C11c—C12c—H122c | 56 (4) |
H21b—C2b—C3b—C4b | 51 (3) | H111c—C11c—C12c—C13c | −62 (3) |
H21b—C2b—C3b—H31b | 177 (5) | H111c—C11c—C12c—H121c | 60 (6) |
H21b—C2b—C3b—H32b | −69 (5) | H111c—C11c—C12c—H122c | 174 (5) |
H22b—C2b—C3b—C4b | −73 (4) | H112c—C11c—C12c—C13c | 55 (4) |
H22b—C2b—C3b—H31b | 53 (6) | H112c—C11c—C12c—H121c | 177 (6) |
H22b—C2b—C3b—H32b | 168 (6) | H112c—C11c—C12c—H122c | −69 (6) |
C2b—C3b—C4b—C5b | 176.0 (6) | C11c—C12c—C13c—C14c | −179.8 (7) |
C2b—C3b—C4b—H41b | 56 (5) | C11c—C12c—C13c—H131c | −66 (4) |
C2b—C3b—C4b—H42b | −63 (4) | C11c—C12c—C13c—H132c | 54 (4) |
H31b—C3b—C4b—C5b | 54 (4) | H121c—C12c—C13c—C14c | 61 (4) |
H31b—C3b—C4b—H41b | −66 (6) | H121c—C12c—C13c—H131c | 175 (6) |
H31b—C3b—C4b—H42b | 176 (6) | H121c—C12c—C13c—H132c | −66 (6) |
H32b—C3b—C4b—C5b | −64 (4) | H122c—C12c—C13c—C14c | −52 (4) |
H32b—C3b—C4b—H41b | 176 (6) | H122c—C12c—C13c—H131c | 63 (6) |
H32b—C3b—C4b—H42b | 58 (6) | H122c—C12c—C13c—H132c | −178 (6) |
C3b—C4b—C5b—C6b | 177.6 (6) | C12c—C13c—C14c—C15c | −179.6 (7) |
C3b—C4b—C5b—H51b | −54 (4) | C12c—C13c—C14c—H141c | 55 (4) |
C3b—C4b—C5b—H52b | 58 (5) | C12c—C13c—C14c—H142c | −58 (5) |
H41b—C4b—C5b—C6b | −66 (4) | H131c—C13c—C14c—C15c | 61 (4) |
H41b—C4b—C5b—H51b | 63 (6) | H131c—C13c—C14c—H141c | −64 (6) |
H41b—C4b—C5b—H52b | 175 (7) | H131c—C13c—C14c—H142c | −177 (7) |
H42b—C4b—C5b—C6b | 52 (4) | H132c—C13c—C14c—C15c | −59 (4) |
H42b—C4b—C5b—H51b | −179 (6) | H132c—C13c—C14c—H141c | 176 (5) |
H42b—C4b—C5b—H52b | −67 (7) | H132c—C13c—C14c—H142c | 62 (6) |
C4b—C5b—C6b—C7b | 179.2 (6) | C13c—C14c—C15c—C16c | 179.9 (8) |
C4b—C5b—C6b—H61b | −59 (4) | C13c—C14c—C15c—H151c | −59 (5) |
C4b—C5b—C6b—H62b | 64 (5) | C13c—C14c—C15c—H152c | 50 (4) |
H51b—C5b—C6b—C7b | 56 (4) | H141c—C14c—C15c—C16c | −51 (3) |
H51b—C5b—C6b—H61b | 178 (5) | H141c—C14c—C15c—H151c | 71 (6) |
H51b—C5b—C6b—H62b | −59 (6) | H141c—C14c—C15c—H152c | 180 (5) |
H52b—C5b—C6b—C7b | −58 (6) | H142c—C14c—C15c—C16c | 63 (5) |
H52b—C5b—C6b—H61b | 64 (7) | H142c—C14c—C15c—H151c | −176 (6) |
H52b—C5b—C6b—H62b | −173 (7) | H142c—C14c—C15c—H152c | −67 (6) |
C5b—C6b—C7b—C8b | 178.9 (6) | C14c—C15c—C16c—H161c | 178 (4) |
C5b—C6b—C7b—H71b | −56 (4) | C14c—C15c—C16c—H162c | −55 (5) |
C5b—C6b—C7b—H72b | 55 (4) | C14c—C15c—C16c—H163c | 65 (6) |
H61b—C6b—C7b—C8b | 53 (4) | H151c—C15c—C16c—H161c | 54 (6) |
H61b—C6b—C7b—H71b | 179 (5) | H151c—C15c—C16c—H162c | −179 (7) |
H61b—C6b—C7b—H72b | −71 (6) | H151c—C15c—C16c—H163c | −59 (7) |
H62b—C6b—C7b—C8b | −68 (4) | H152c—C15c—C16c—H161c | −60 (6) |
H62b—C6b—C7b—H71b | 57 (5) | H152c—C15c—C16c—H162c | 67 (7) |
H62b—C6b—C7b—H72b | 168 (6) | H152c—C15c—C16c—H163c | −173 (7) |
C6b—C7b—C8b—C9b | −179.8 (6) | | |
Experimental details
Crystal data |
Chemical formula | C51H98O6 |
Mr | 807.33 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 243 |
a, b, c (Å) | 5.4514 (8), 11.945 (1), 40.482 (3) |
α, β, γ (°) | 84.662 (7), 86.97 (1), 79.77 (1) |
V (Å3) | 2581.1 (5) |
Z | 2 |
Radiation type | Cu Kα |
µ (mm−1) | 0.5 |
Crystal size (mm) | 0.90 × 0.18 × 0.08 |
|
Data collection |
Diffractometer | Enraf-Nonius CAD-4 diffractometer |
Absorption correction | – |
No. of measured, independent and observed [Inet > 2.5σ(Inet)] reflections | 10591, 0.105910+05, 4491 |
Rint | ? |
(sin θ/λ)max (Å−1) | 0.626 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.078, 0.1, 0.70 |
No. of reflections | 4491 |
No. of parameters | 909 |
No. of restraints | 98 |
H-atom treatment | H-atom x,y,z,U refined, restrained at 0.96 Å |
Δρmax, Δρmin (e Å−3) | 0.41, −0.46 |
Selected geometric parameters (Å, º) topC1—O1a | 1.433 (7) | C5b—C6b | 1.522 (9) |
C1—C2 | 1.502 (8) | C6b—C7b | 1.518 (9) |
C2—O1b | 1.441 (7) | C7b—C8b | 1.509 (9) |
C2—C3 | 1.522 (8) | C8b—C9b | 1.512 (9) |
C3—O1c | 1.460 (7) | C9b—C10b | 1.516 (9) |
O1a—C1a | 1.341 (7) | C10b—C11b | 1.521 (9) |
C1a—O2a | 1.203 (7) | C11b—C12b | 1.504 (9) |
C1a—C2a | 1.487 (8) | C12b—C13b | 1.514 (10) |
C2a—C3a | 1.525 (9) | C13b—C14b | 1.513 (10) |
C3a—C4a | 1.520 (9) | C14b—C15b | 1.510 (10) |
C4a—C5a | 1.516 (9) | C15b—C16b | 1.515 (12) |
C5a—C6a | 1.516 (9) | O1c—C1c | 1.345 (7) |
C6a—C7a | 1.515 (9) | C1c—O2c | 1.199 (6) |
C7a—C8a | 1.506 (9) | C1c—C2c | 1.524 (9) |
C8a—C9a | 1.521 (9) | C2c—C3c | 1.524 (9) |
C9a—C10a | 1.514 (9) | C3c—C4c | 1.509 (9) |
C10a—C11a | 1.510 (9) | C4c—C5c | 1.520 (9) |
C11a—C12a | 1.519 (9) | C5c—C6c | 1.511 (9) |
C12a—C13a | 1.514 (10) | C6c—C7c | 1.513 (9) |
C13a—C14a | 1.514 (10) | C7c—C8c | 1.508 (9) |
C14a—C15a | 1.505 (11) | C8c—C9c | 1.520 (9) |
C15a—C16a | 1.511 (14) | C9c—C10c | 1.507 (10) |
O1b—C1b | 1.354 (6) | C10c—C11c | 1.515 (9) |
C1b—O2b | 1.200 (6) | C11c—C12c | 1.502 (10) |
C1b—C2b | 1.480 (8) | C12c—C13c | 1.518 (10) |
C2b—C3b | 1.515 (9) | C13c—C14c | 1.505 (10) |
C3b—C4b | 1.520 (8) | C14c—C15c | 1.513 (10) |
C4b—C5b | 1.520 (9) | C15c—C16c | 1.509 (12) |
| | | |
O1a—C1—C2 | 107.2 (4) | C4b—C5b—C6b | 114.6 (5) |
O1b—C2—C1 | 104.7 (4) | C7b—C6b—C5b | 113.9 (5) |
O1b—C2—C3 | 109.4 (5) | C8b—C7b—C6b | 114.5 (5) |
C1—C2—C3 | 114.0 (5) | C7b—C8b—C9b | 114.4 (5) |
O1c—C3—C2 | 106.7 (4) | C8b—C9b—C10b | 114.6 (5) |
C1a—O1a—C1 | 118.0 (4) | C9b—C10b—C11b | 114.6 (5) |
O2a—C1a—O1a | 120.8 (5) | C12b—C11b—C10b | 114.7 (5) |
O2a—C1a—C2a | 126.2 (6) | C11b—C12b—C13b | 114.2 (5) |
O1a—C1a—C2a | 113.0 (5) | C14b—C13b—C12b | 114.8 (5) |
C1a—C2a—C3a | 113.1 (5) | C15b—C14b—C13b | 114.7 (6) |
C4a—C3a—C2a | 112.7 (5) | C14b—C15b—C16b | 113.9 (7) |
C5a—C4a—C3a | 112.8 (5) | C1c—O1c—C3 | 116.0 (4) |
C4a—C5a—C6a | 114.7 (5) | O2c—C1c—O1c | 124.6 (6) |
C7a—C6a—C5a | 114.0 (5) | O2c—C1c—C2c | 124.3 (6) |
C8a—C7a—C6a | 114.7 (5) | O1c—C1c—C2c | 111.0 (4) |
C7a—C8a—C9a | 114.8 (5) | C3c—C2c—C1c | 112.6 (6) |
C10a—C9a—C8a | 114.9 (5) | C4c—C3c—C2c | 113.1 (5) |
C11a—C10a—C9a | 114.9 (5) | C3c—C4c—C5c | 114.8 (5) |
C10a—C11a—C12a | 114.8 (5) | C6c—C5c—C4c | 114.1 (5) |
C13a—C12a—C11a | 114.6 (5) | C5c—C6c—C7c | 115.6 (5) |
C14a—C13a—C12a | 113.9 (6) | C8c—C7c—C6c | 114.8 (5) |
C15a—C14a—C13a | 114.6 (6) | C7c—C8c—C9c | 114.8 (5) |
C14a—C15a—C16a | 114.3 (7) | C10c—C9c—C8c | 115.2 (5) |
C1b—O1b—C2 | 116.5 (4) | C9c—C10c—C11c | 115.2 (5) |
O2b—C1b—O1b | 121.8 (5) | C12c—C11c—C10c | 115.7 (5) |
O2b—C1b—C2b | 126.3 (5) | C11c—C12c—C13c | 114.7 (5) |
O1b—C1b—C2b | 111.9 (5) | C14c—C13c—C12c | 114.9 (5) |
C1b—C2b—C3b | 113.9 (5) | C13c—C14c—C15c | 114.5 (6) |
C2b—C3b—C4b | 113.9 (5) | C16c—C15c—C14c | 115.0 (7) |
C5b—C4b—C3b | 113.1 (5) | | |