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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

cif

Crystallographic Information File (CIF)
Contains datablock B-PPP

sft

Structure factor file (SHELXL table format)
Supplementary material

CCDC reference: 131755

Computing details top

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).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
1,2,3-trihexadecanoyl-glycerol top
Crystal data top
C51H98O6Z = 2
Mr = 807.33F(000) = 904
Triclinic, P1Dx = 1.039 Mg m3
Hall symbol: -P 1Melting point: 339 K
a = 5.4514 (8) ÅCu Kα radiation, λ = 1.5418 Å
b = 11.945 (1) ÅCell parameters from 23 reflections
c = 40.482 (3) Åθ = 39–41.5°
α = 84.662 (7)°µ = 0.5 mm1
β = 86.97 (1)°T = 243 K
γ = 79.77 (1)°Plank shaped, white
V = 2581.1 (5) Å30.90 × 0.18 × 0.08 mm
Data collection top
Enraf-Nonius CAD-4
diffractometer
θmax = 74.9°, θmin = 2.2°
Radiation source: xray tubeh = 64
Graphite monochromatork = 1414
ω/2θ scansl = 5050
10591 measured reflections2 standard reflections every 60 min
0.105910+05 independent reflections intensity decay: 15%
4491 reflections with Inet > 2.5σ(Inet)
Refinement top
Refinement on F98 restraints
Least-squares matrix: full0 constraints
R[F2 > 2σ(F2)] = 0.078H-atom x,y,z,U refined, restrained at 0.96 Å
wR(F2) = 0.1w = 1/(10 + 0.01*(σFo)2 + 0.001/(σFo))
S = 0.70(Δ/σ)max = 0.012
4491 reflectionsΔρmax = 0.41 e Å3
909 parametersΔρmin = 0.46 e Å3
Crystal data top
C51H98O6γ = 79.77 (1)°
Mr = 807.33V = 2581.1 (5) Å3
Triclinic, P1Z = 2
a = 5.4514 (8) ÅCu Kα radiation
b = 11.945 (1) ŵ = 0.5 mm1
c = 40.482 (3) ÅT = 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 reflections2 standard reflections every 60 min
0.105910+05 independent reflections intensity decay: 15%
Refinement top
R[F2 > 2σ(F2)] = 0.07898 restraints
wR(F2) = 0.1H-atom x,y,z,U refined, restrained at 0.96 Å
S = 0.70Δρmax = 0.41 e Å3
4491 reflectionsΔρmin = 0.46 e Å3
909 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.3061 (11)0.4096 (5)0.98145 (16)0.037 (4)
C20.4352 (10)0.3173 (5)1.00549 (14)0.033 (4)
C30.5551 (10)0.2092 (5)0.98965 (14)0.035 (4)
O1a0.4871 (7)0.4338 (3)0.95602 (10)0.038 (3)
C1a0.4069 (10)0.4690 (5)0.92541 (15)0.034 (4)
O2a0.1876 (7)0.4891 (4)0.92015 (11)0.063 (4)
C2a0.6137 (11)0.4812 (6)0.90063 (17)0.039 (4)
C3a0.5318 (11)0.5633 (6)0.87052 (15)0.035 (4)
C4a0.7422 (11)0.5716 (6)0.84474 (17)0.039 (5)
C5a0.6671 (12)0.6600 (6)0.81605 (17)0.040 (5)
C6a0.8705 (12)0.6706 (6)0.78952 (16)0.039 (4)
C7a0.7941 (11)0.7610 (6)0.76141 (16)0.041 (5)
C8a0.9929 (12)0.7715 (6)0.73459 (17)0.041 (5)
C9a0.9174 (12)0.8628 (6)0.70649 (17)0.043 (5)
C10a1.1160 (12)0.8726 (6)0.67930 (17)0.043 (5)
C11a1.0402 (12)0.9628 (6)0.65132 (17)0.044 (5)
C12a1.2390 (12)0.9721 (6)0.62394 (17)0.044 (5)
C13a1.1600 (13)1.0608 (7)0.59556 (18)0.049 (5)
C14a1.3620 (13)1.0706 (7)0.56885 (18)0.049 (5)
C15a1.2852 (17)1.1569 (9)0.5401 (2)0.072 (7)
C16a1.490 (2)1.1688 (11)0.5141 (2)0.082 (9)
O1b0.2413 (6)0.2916 (3)1.02907 (9)0.034 (3)
C1b0.3136 (10)0.2504 (4)1.06000 (13)0.030 (4)
O2b0.5276 (6)0.2365 (4)1.06743 (10)0.046 (3)
C2b0.1009 (11)0.2246 (6)1.08184 (16)0.038 (4)
C3b0.1762 (11)0.1417 (6)1.11169 (15)0.035 (4)
C4b0.0359 (11)0.1299 (6)1.13698 (15)0.036 (4)
C5b0.0389 (11)0.0403 (6)1.16551 (16)0.038 (4)
C6b0.1658 (12)0.0295 (6)1.19207 (16)0.039 (5)
C7b0.0892 (12)0.0614 (6)1.22014 (16)0.040 (5)
C8b0.2886 (12)0.0717 (6)1.24701 (16)0.041 (5)
C9b0.2114 (12)0.1620 (6)1.27501 (17)0.042 (5)
C10b0.4102 (12)0.1717 (6)1.30226 (17)0.042 (5)
C11b0.3320 (12)0.2621 (6)1.33050 (17)0.044 (5)
C12b0.5295 (12)0.2725 (6)1.35746 (17)0.045 (5)
C13b0.4493 (13)0.3627 (6)1.38546 (17)0.046 (5)
C14b0.6465 (13)0.3746 (7)1.41265 (17)0.047 (5)
C15b0.5659 (15)0.4641 (7)1.44061 (19)0.057 (6)
C16b0.7661 (18)0.4745 (9)1.4676 (2)0.069 (7)
O1c0.3667 (7)0.1792 (3)0.96935 (10)0.042 (3)
C1c0.4272 (10)0.0787 (5)0.95592 (14)0.034 (4)
O2c0.6228 (7)0.0151 (4)0.95909 (11)0.050 (3)
C2c0.2141 (10)0.0561 (6)0.93600 (16)0.039 (4)
C3c0.1296 (11)0.1529 (6)0.90963 (17)0.041 (5)
C4c0.3290 (12)0.1690 (6)0.88321 (17)0.042 (5)
C5c0.2475 (12)0.2598 (6)0.85524 (17)0.042 (5)
C6c0.4468 (12)0.2721 (6)0.82840 (17)0.044 (5)
C7c0.3709 (12)0.3606 (6)0.79987 (17)0.043 (5)
C8c0.5707 (12)0.3698 (6)0.77302 (17)0.043 (5)
C9c0.4951 (12)0.4590 (6)0.74445 (17)0.043 (5)
C10c0.6933 (13)0.4689 (6)0.71748 (17)0.045 (5)
C11c0.6192 (12)0.5591 (6)0.68925 (17)0.044 (5)
C12c0.8152 (12)0.5696 (7)0.66218 (18)0.046 (5)
C13c0.7376 (12)0.6612 (6)0.63434 (17)0.045 (5)
C14c0.9330 (13)0.6718 (6)0.60709 (18)0.047 (5)
C15c0.8544 (14)0.7639 (7)0.5796 (2)0.058 (6)
C16c1.0492 (19)0.7754 (10)0.5521 (2)0.074 (8)
H110.241 (7)0.474 (2)0.9940 (8)0.002 (10)*
H120.175 (9)0.393 (6)0.9688 (15)0.08 (3)*
H20.566 (8)0.333 (5)1.0185 (13)0.06 (2)*
H310.576 (9)0.151 (3)1.0080 (9)0.033 (15)*
H320.694 (6)0.220 (4)0.9747 (9)0.027 (14)*
H21a0.725 (13)0.507 (7)0.9147 (18)0.12 (4)*
H22a0.668 (12)0.406 (2)0.8932 (15)0.06 (2)*
H31a0.462 (9)0.635 (2)0.8792 (12)0.029 (15)*
H32a0.399 (10)0.540 (7)0.8596 (18)0.11 (3)*
H41a0.865 (11)0.597 (6)0.8571 (17)0.10 (3)*
H42a0.810 (11)0.501 (3)0.8355 (15)0.06 (2)*
H51a0.528 (9)0.646 (6)0.8045 (16)0.09 (3)*
H52a0.605 (10)0.729 (3)0.8263 (13)0.047 (19)*
H61a0.931 (11)0.600 (3)0.7796 (14)0.06 (2)*
H62a1.005 (10)0.692 (7)0.8004 (18)0.10 (3)*
H71a0.733 (12)0.831 (3)0.7714 (15)0.07 (2)*
H72a0.649 (8)0.749 (6)0.7507 (16)0.08 (3)*
H91a0.779 (9)0.846 (6)0.6952 (16)0.08 (3)*
H92a0.864 (13)0.932 (4)0.7173 (17)0.09 (3)*
H81a1.048 (10)0.702 (3)0.7239 (13)0.046 (18)*
H82a1.137 (9)0.790 (7)0.744 (2)0.11 (3)*
H101a1.258 (9)0.886 (6)0.6904 (16)0.08 (3)*
H102a1.177 (10)0.804 (3)0.6685 (13)0.045 (18)*
H111a0.886 (6)0.955 (5)0.6422 (14)0.06 (2)*
H112a0.980 (12)1.032 (3)0.6618 (15)0.07 (2)*
H121a1.372 (11)0.994 (7)0.6352 (18)0.11 (3)*
H122a1.294 (11)0.900 (3)0.6148 (14)0.06 (2)*
H131a1.103 (13)1.130 (3)0.6063 (16)0.08 (3)*
H132a1.027 (10)1.040 (6)0.5842 (17)0.09 (3)*
H141a1.492 (12)1.094 (7)0.580 (2)0.13 (4)*
H142a1.424 (13)1.001 (3)0.5589 (16)0.08 (3)*
H151a1.167 (17)1.127 (9)0.528 (2)0.18 (6)*
H152a1.195 (15)1.219 (5)0.552 (2)0.11 (4)*
H161a1.437 (15)1.216 (6)0.4943 (13)0.10 (3)*
H162a1.614 (14)1.197 (8)0.526 (2)0.13 (4)*
H163a1.569 (18)1.104 (5)0.503 (2)0.14 (5)*
H21b0.016 (9)0.294 (3)1.0906 (13)0.041 (17)*
H22b0.000 (13)0.194 (7)1.0673 (16)0.11 (3)*
H31b0.253 (10)0.071 (3)1.1029 (14)0.06 (2)*
H32b0.304 (10)0.168 (6)1.1228 (16)0.09 (3)*
H41b0.163 (11)0.109 (7)1.1245 (18)0.11 (3)*
H42b0.103 (12)0.200 (3)1.1468 (16)0.08 (2)*
H51b0.108 (11)0.028 (3)1.1552 (14)0.06 (2)*
H52b0.176 (12)0.057 (9)1.177 (2)0.16 (4)*
H61b0.226 (11)0.099 (3)1.2023 (14)0.06 (2)*
H62b0.290 (12)0.004 (7)1.1802 (18)0.11 (3)*
H71b0.032 (10)0.131 (3)1.2100 (13)0.045 (18)*
H72b0.059 (8)0.048 (7)1.2298 (18)0.10 (3)*
H81b0.351 (11)0.003 (3)1.2574 (14)0.05 (2)*
H82b0.428 (8)0.088 (6)1.2359 (15)0.07 (2)*
H91b0.154 (12)0.230 (3)1.2640 (14)0.06 (2)*
H92b0.061 (8)0.150 (6)1.2844 (17)0.09 (3)*
H101b0.466 (12)0.103 (3)1.3129 (15)0.07 (2)*
H102b0.544 (11)0.194 (7)1.291 (2)0.12 (4)*
H111b0.189 (8)0.245 (6)1.3405 (16)0.08 (3)*
H112b0.276 (10)0.329 (3)1.3188 (12)0.041 (17)*
H121b0.596 (10)0.205 (3)1.3683 (13)0.048 (19)*
H122b0.662 (11)0.294 (7)1.3461 (18)0.10 (3)*
H131b0.392 (11)0.432 (3)1.3751 (14)0.06 (2)*
H132b0.313 (9)0.347 (6)1.3972 (16)0.08 (3)*
H141b0.784 (9)0.394 (6)1.4019 (17)0.09 (3)*
H142b0.703 (10)0.307 (3)1.4240 (12)0.039 (17)*
H151b0.516 (13)0.530 (4)1.4285 (15)0.08 (3)*
H152b0.439 (12)0.446 (7)1.4538 (19)0.12 (4)*
H161b0.823 (17)0.405 (4)1.478 (2)0.12 (4)*
H162b0.910 (14)0.497 (10)1.459 (3)0.19 (6)*
H163b0.709 (13)0.533 (4)1.4848 (13)0.08 (2)*
H21c0.082 (6)0.046 (4)0.9521 (9)0.022 (13)*
H22c0.296 (10)0.004 (4)0.9227 (13)0.06 (2)*
H31c0.063 (10)0.221 (3)0.9205 (12)0.043 (18)*
H32c0.000 (9)0.133 (6)0.8974 (15)0.07 (2)*
H41c0.465 (8)0.187 (5)0.8948 (14)0.06 (2)*
H42c0.403 (10)0.100 (3)0.8732 (13)0.045 (18)*
H51c0.102 (9)0.249 (7)0.8445 (17)0.10 (3)*
H52c0.192 (10)0.328 (3)0.8664 (13)0.048 (19)*
H61c0.514 (10)0.202 (3)0.8189 (13)0.044 (18)*
H62c0.579 (10)0.293 (6)0.8400 (17)0.09 (3)*
H71c0.307 (11)0.428 (3)0.8108 (14)0.06 (2)*
H72c0.225 (7)0.349 (5)0.7893 (14)0.06 (2)*
H81c0.713 (9)0.386 (6)0.7834 (16)0.08 (3)*
H82c0.630 (12)0.299 (3)0.7635 (15)0.07 (2)*
H91c0.439 (12)0.529 (3)0.7549 (15)0.07 (2)*
H92c0.341 (8)0.450 (7)0.7355 (18)0.10 (3)*
H101c0.838 (9)0.484 (7)0.7278 (18)0.10 (3)*
H102c0.757 (11)0.400 (3)0.7070 (14)0.06 (2)*
H111c0.570 (10)0.627 (3)0.7007 (12)0.042 (18)*
H112c0.469 (7)0.547 (6)0.6800 (16)0.07 (2)*
H121c0.958 (9)0.585 (6)0.6727 (17)0.09 (3)*
H122c0.878 (12)0.500 (3)0.6522 (15)0.07 (2)*
H131c0.605 (10)0.642 (6)0.6224 (17)0.09 (3)*
H132c0.682 (12)0.729 (3)0.6456 (15)0.07 (2)*
H141c0.998 (10)0.603 (3)0.5967 (12)0.040 (17)*
H142c1.072 (10)0.688 (7)0.6183 (19)0.11 (3)*
H151c0.709 (9)0.751 (7)0.5692 (18)0.10 (3)*
H152c0.791 (13)0.829 (4)0.5915 (15)0.08 (3)*
H161c0.988 (13)0.833 (5)0.5348 (13)0.08 (3)*
H162c1.197 (9)0.787 (7)0.5622 (18)0.09 (3)*
H163c1.101 (16)0.713 (5)0.5384 (19)0.11 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.033 (3)0.037 (4)0.037 (4)0.003 (3)0.008 (3)0.001 (3)
C20.026 (3)0.043 (4)0.029 (3)0.008 (3)0.007 (3)0.002 (3)
C30.024 (3)0.053 (4)0.030 (3)0.008 (3)0.002 (2)0.002 (3)
O1a0.025 (2)0.054 (3)0.035 (2)0.0121 (18)0.0001 (17)0.013 (2)
C1a0.028 (3)0.033 (3)0.038 (4)0.001 (3)0.002 (3)0.004 (3)
O2a0.021 (2)0.107 (4)0.055 (3)0.009 (2)0.003 (2)0.026 (3)
C2a0.026 (3)0.048 (4)0.038 (4)0.000 (3)0.003 (3)0.009 (3)
C3a0.028 (3)0.043 (4)0.030 (3)0.000 (3)0.002 (3)0.003 (3)
C4a0.032 (3)0.046 (4)0.037 (4)0.003 (3)0.002 (3)0.004 (3)
C5a0.034 (3)0.046 (4)0.038 (4)0.005 (3)0.004 (3)0.002 (3)
C6a0.033 (3)0.048 (4)0.033 (4)0.005 (3)0.007 (3)0.004 (3)
C7a0.030 (3)0.055 (4)0.034 (4)0.004 (3)0.005 (3)0.006 (3)
C8a0.034 (3)0.046 (4)0.039 (4)0.006 (3)0.007 (3)0.003 (3)
C9a0.035 (3)0.052 (4)0.037 (4)0.005 (3)0.004 (3)0.007 (3)
C10a0.034 (4)0.053 (4)0.039 (4)0.004 (3)0.006 (3)0.004 (3)
C11a0.035 (4)0.054 (4)0.036 (4)0.001 (3)0.004 (3)0.006 (3)
C12a0.038 (4)0.056 (5)0.035 (4)0.006 (3)0.010 (3)0.007 (3)
C13a0.045 (4)0.059 (5)0.039 (4)0.005 (4)0.006 (3)0.010 (4)
C14a0.048 (4)0.061 (5)0.037 (4)0.010 (4)0.008 (3)0.007 (4)
C15a0.069 (6)0.094 (7)0.047 (5)0.020 (5)0.012 (4)0.019 (5)
C16a0.096 (7)0.108 (9)0.048 (5)0.045 (7)0.008 (5)0.010 (6)
O1b0.027 (2)0.047 (3)0.026 (2)0.0090 (18)0.0031 (16)0.0036 (18)
C1b0.030 (3)0.030 (3)0.027 (3)0.004 (2)0.003 (2)0.003 (2)
O2b0.016 (2)0.078 (3)0.043 (3)0.015 (2)0.0024 (17)0.004 (2)
C2b0.023 (3)0.054 (4)0.035 (4)0.004 (3)0.007 (3)0.003 (3)
C3b0.024 (3)0.049 (4)0.031 (3)0.005 (3)0.008 (3)0.001 (3)
C4b0.027 (3)0.049 (4)0.030 (3)0.005 (3)0.008 (3)0.002 (3)
C5b0.028 (3)0.045 (4)0.036 (4)0.001 (3)0.007 (3)0.004 (3)
C6b0.032 (3)0.050 (4)0.031 (4)0.004 (3)0.010 (3)0.003 (3)
C7b0.037 (4)0.043 (4)0.035 (4)0.003 (3)0.004 (3)0.005 (3)
C8b0.031 (3)0.053 (4)0.035 (4)0.004 (3)0.007 (3)0.004 (3)
C9b0.033 (3)0.051 (4)0.039 (4)0.004 (3)0.005 (3)0.005 (3)
C10b0.037 (4)0.048 (4)0.037 (4)0.005 (3)0.004 (3)0.003 (3)
C11b0.038 (4)0.052 (4)0.039 (4)0.004 (3)0.004 (3)0.001 (3)
C12b0.037 (4)0.056 (5)0.037 (4)0.003 (3)0.007 (3)0.007 (3)
C13b0.039 (4)0.058 (5)0.036 (4)0.005 (3)0.005 (3)0.007 (3)
C14b0.044 (4)0.058 (5)0.037 (4)0.007 (3)0.006 (3)0.002 (3)
C15b0.064 (5)0.065 (5)0.039 (4)0.013 (4)0.000 (4)0.013 (4)
C16b0.066 (6)0.087 (7)0.050 (5)0.022 (5)0.014 (4)0.017 (5)
O1c0.033 (2)0.045 (2)0.047 (3)0.0029 (18)0.0110 (18)0.016 (2)
C1c0.027 (3)0.042 (3)0.031 (3)0.006 (3)0.009 (2)0.001 (3)
O2c0.030 (2)0.046 (3)0.073 (3)0.0011 (19)0.003 (2)0.020 (2)
C2c0.024 (3)0.051 (4)0.040 (4)0.008 (3)0.003 (3)0.000 (3)
C3c0.027 (3)0.052 (4)0.042 (4)0.007 (3)0.004 (3)0.003 (3)
C4c0.033 (3)0.048 (4)0.041 (4)0.001 (3)0.002 (3)0.002 (3)
C5c0.033 (3)0.047 (4)0.042 (4)0.001 (3)0.002 (3)0.001 (3)
C6c0.035 (4)0.052 (4)0.042 (4)0.001 (3)0.004 (3)0.000 (3)
C7c0.031 (3)0.052 (4)0.041 (4)0.001 (3)0.001 (3)0.002 (3)
C8c0.032 (3)0.051 (4)0.042 (4)0.001 (3)0.003 (3)0.002 (3)
C9c0.036 (4)0.051 (4)0.040 (4)0.005 (3)0.006 (3)0.003 (3)
C10c0.042 (4)0.048 (4)0.042 (4)0.003 (3)0.001 (3)0.001 (3)
C11c0.036 (4)0.050 (4)0.043 (4)0.004 (3)0.003 (3)0.001 (3)
C12c0.035 (4)0.058 (5)0.040 (4)0.004 (3)0.002 (3)0.005 (3)
C13c0.036 (4)0.058 (5)0.039 (4)0.005 (3)0.008 (3)0.001 (3)
C14c0.045 (4)0.051 (5)0.043 (4)0.005 (3)0.003 (3)0.002 (3)
C15c0.047 (4)0.073 (6)0.048 (5)0.009 (4)0.009 (4)0.010 (4)
C16c0.073 (6)0.099 (8)0.050 (5)0.025 (6)0.005 (5)0.007 (5)
Geometric parameters (Å, º) top
C1—H120.96 (6)C7b—H71b0.96 (4)
C1—H110.96 (3)C7b—C8b1.509 (9)
C1—O1a1.433 (7)C8b—H82b0.96 (6)
C1—C21.502 (8)C8b—H81b0.96 (4)
C2—H20.96 (6)C8b—C9b1.512 (9)
C2—O1b1.441 (7)C9b—H92b0.96 (6)
C2—C31.522 (8)C9b—H91b0.96 (5)
C3—H320.96 (4)C9b—C10b1.516 (9)
C3—H310.97 (4)C10b—H101b0.96 (5)
C3—O1c1.460 (7)C10b—H102b0.96 (8)
O1a—C1a1.341 (7)C10b—C11b1.521 (9)
C1a—O2a1.203 (7)C11b—H111b0.96 (6)
C1a—C2a1.487 (8)C11b—H112b0.96 (4)
C2a—H21a0.96 (8)C11b—C12b1.504 (9)
C2a—H22a0.96 (4)C12b—H121b0.96 (4)
C2a—C3a1.525 (9)C12b—H122b0.96 (7)
C3a—H32a0.96 (7)C12b—C13b1.514 (10)
C3a—H31a0.96 (3)C13b—H132b0.96 (6)
C3a—C4a1.520 (9)C13b—H131b0.96 (4)
C4a—H41a0.96 (7)C13b—C14b1.513 (10)
C4a—H42a0.96 (4)C14b—H142b0.96 (4)
C4a—C5a1.516 (9)C14b—H141b0.96 (6)
C5a—H51a0.96 (6)C14b—C15b1.510 (10)
C5a—H52a0.96 (4)C15b—H152b0.96 (8)
C5a—C6a1.516 (9)C15b—H151b0.96 (5)
C6a—H62a0.96 (7)C15b—C16b1.515 (12)
C6a—H61a0.96 (4)C16b—H162b0.96 (10)
C6a—C7a1.515 (9)C16b—H161b0.96 (6)
C7a—H72a0.96 (6)C16b—H163b0.96 (5)
C7a—H71a0.96 (4)O1c—C1c1.345 (7)
C7a—C8a1.506 (9)C1c—O2c1.199 (6)
C8a—H81a0.96 (4)C1c—C2c1.524 (9)
C8a—H82a0.96 (7)C2c—H21c0.96 (3)
C8a—C9a1.521 (9)C2c—H22c0.96 (5)
C9a—H91a0.96 (6)C2c—C3c1.524 (9)
C9a—H92a0.96 (5)C3c—H32c0.96 (6)
C9a—C10a1.514 (9)C3c—H31c0.97 (4)
C10a—H102a0.96 (4)C3c—C4c1.509 (9)
C10a—H101a0.96 (6)C4c—H41c0.96 (5)
C10a—C11a1.510 (9)C4c—H42c0.96 (4)
C11a—H111a0.96 (4)C4c—C5c1.520 (9)
C11a—H112a0.96 (5)C5c—H51c0.96 (6)
C11a—C12a1.519 (9)C5c—H52c0.96 (4)
C12a—H122a0.96 (4)C5c—C6c1.511 (9)
C12a—H121a0.96 (7)C6c—H62c0.96 (7)
C12a—C13a1.514 (10)C6c—H61c0.96 (4)
C13a—H132a0.96 (7)C6c—C7c1.513 (9)
C13a—H131a0.96 (5)C7c—H72c0.96 (5)
C13a—C14a1.514 (10)C7c—H71c0.96 (4)
C14a—H142a0.96 (5)C7c—C8c1.508 (9)
C14a—H141a0.96 (8)C8c—H81c0.96 (6)
C14a—C15a1.505 (11)C8c—H82c0.96 (4)
C15a—H151a0.96 (11)C8c—C9c1.520 (9)
C15a—H152a0.96 (7)C9c—H92c0.96 (6)
C15a—C16a1.511 (14)C9c—H91c0.96 (4)
C16a—H162a0.96 (9)C9c—C10c1.507 (10)
C16a—H161a0.96 (6)C10c—H101c0.96 (6)
C16a—H163a0.96 (8)C10c—H102c0.96 (4)
O1b—C1b1.354 (6)C10c—C11c1.515 (9)
C1b—O2b1.200 (6)C11c—H112c0.96 (5)
C1b—C2b1.480 (8)C11c—H111c0.96 (4)
C2b—H21b0.96 (4)C11c—C12c1.502 (10)
C2b—H22b0.96 (8)C12c—H122c0.96 (5)
C2b—C3b1.515 (9)C12c—H121c0.96 (6)
C3b—H32b0.96 (7)C12c—C13c1.518 (10)
C3b—H31b0.96 (4)C13c—H131c0.96 (7)
C3b—C4b1.520 (8)C13c—H132c0.96 (5)
C4b—H41b0.96 (7)C13c—C14c1.505 (10)
C4b—H42b0.96 (5)C14c—H141c0.96 (4)
C4b—C5b1.520 (9)C14c—H142c0.96 (7)
C5b—H52b0.96 (8)C14c—C15c1.513 (10)
C5b—H51b0.96 (4)C15c—H151c0.96 (6)
C5b—C6b1.522 (9)C15c—H152c0.96 (5)
C6b—H62b0.96 (8)C15c—C16c1.509 (12)
C6b—H61b0.96 (4)C16c—H162c0.96 (6)
C6b—C7b1.518 (9)C16c—H163c0.96 (7)
C7b—H72b0.96 (6)C16c—H161c0.96 (5)
H12—C1—H11109 (4)H71b—C7b—C6b106 (3)
H12—C1—O1a102 (3)C8b—C7b—C6b114.5 (5)
H12—C1—C2119 (4)H82b—C8b—H81b105 (5)
H11—C1—O1a114 (2)H82b—C8b—C7b105 (3)
H11—C1—C2107 (2)H82b—C8b—C9b111 (4)
O1a—C1—C2107.2 (4)H81b—C8b—C7b115 (3)
H2—C2—O1b106 (3)H81b—C8b—C9b106 (3)
H2—C2—C1119 (4)C7b—C8b—C9b114.4 (5)
H2—C2—C3104 (3)H92b—C9b—H91b102 (6)
O1b—C2—C1104.7 (4)H92b—C9b—C8b110 (4)
O1b—C2—C3109.4 (5)H92b—C9b—C10b110 (4)
C1—C2—C3114.0 (5)H91b—C9b—C8b104 (3)
H32—C3—H31120 (4)H91b—C9b—C10b115 (3)
H32—C3—O1c106 (2)C8b—C9b—C10b114.6 (5)
H32—C3—C2113 (3)H101b—C10b—H102b111 (6)
H31—C3—O1c105 (3)H101b—C10b—C9b114 (4)
H31—C3—C2104 (2)H101b—C10b—C11b105 (3)
O1c—C3—C2106.7 (4)H102b—C10b—C9b104 (4)
C1a—O1a—C1118.0 (4)H102b—C10b—C11b108 (5)
O2a—C1a—O1a120.8 (5)C9b—C10b—C11b114.6 (5)
O2a—C1a—C2a126.2 (6)H111b—C11b—H112b107 (5)
O1a—C1a—C2a113.0 (5)H111b—C11b—C12b108 (4)
H21a—C2a—H22a116 (6)H111b—C11b—C10b109 (4)
H21a—C2a—C1a99 (4)H112b—C11b—C12b116 (3)
H21a—C2a—C3a115 (5)H112b—C11b—C10b102 (3)
H22a—C2a—C1a105 (4)C12b—C11b—C10b114.7 (5)
H22a—C2a—C3a108 (3)H121b—C12b—H122b108 (5)
C1a—C2a—C3a113.1 (5)H121b—C12b—C11b117 (3)
H32a—C3a—H31a106 (5)H121b—C12b—C13b105 (3)
H32a—C3a—C4a107 (4)H122b—C12b—C11b103 (4)
H32a—C3a—C2a111 (4)H122b—C12b—C13b109 (4)
H31a—C3a—C4a114 (3)C11b—C12b—C13b114.2 (5)
H31a—C3a—C2a106 (3)H132b—C13b—H131b108 (5)
C4a—C3a—C2a112.7 (5)H132b—C13b—C14b103 (4)
H41a—C4a—H42a111 (5)H132b—C13b—C12b113 (4)
H41a—C4a—C5a109 (4)H131b—C13b—C14b113 (3)
H41a—C4a—C3a103 (4)H131b—C13b—C12b106 (3)
H42a—C4a—C5a108 (3)C14b—C13b—C12b114.8 (5)
H42a—C4a—C3a114 (3)H142b—C14b—H141b110 (5)
C5a—C4a—C3a112.8 (5)H142b—C14b—C15b103 (3)
H51a—C5a—H52a104 (5)H142b—C14b—C13b115 (3)
H51a—C5a—C4a113 (4)H141b—C14b—C15b109 (4)
H51a—C5a—C6a105 (4)H141b—C14b—C13b105 (4)
H52a—C5a—C4a105 (3)C15b—C14b—C13b114.7 (6)
H52a—C5a—C6a114 (3)H152b—C15b—H151b115 (6)
C4a—C5a—C6a114.7 (5)H152b—C15b—C14b114 (5)
H62a—C6a—H61a109 (5)H152b—C15b—C16b99 (4)
H62a—C6a—C7a108 (4)H151b—C15b—C14b101 (3)
H62a—C6a—C5a106 (4)H151b—C15b—C16b115 (4)
H61a—C6a—C7a107 (3)C14b—C15b—C16b113.9 (7)
H61a—C6a—C5a113 (3)H162b—C16b—H161b107 (8)
C7a—C6a—C5a114.0 (5)H162b—C16b—H163b105 (8)
H72a—C7a—H71a102 (5)H162b—C16b—C15b112 (6)
H72a—C7a—C8a107 (4)H161b—C16b—H163b107 (6)
H72a—C7a—C6a112 (4)H161b—C16b—C15b113 (5)
H71a—C7a—C8a113 (3)H163b—C16b—C15b112 (4)
H71a—C7a—C6a107 (3)C1c—O1c—C3116.0 (4)
C8a—C7a—C6a114.7 (5)O2c—C1c—O1c124.6 (6)
H81a—C8a—H82a107 (6)O2c—C1c—C2c124.3 (6)
H81a—C8a—C7a113 (3)O1c—C1c—C2c111.0 (4)
H81a—C8a—C9a105 (3)H21c—C2c—H22c123 (4)
H82a—C8a—C7a109 (4)H21c—C2c—C3c111 (2)
H82a—C8a—C9a107 (5)H21c—C2c—C1c105 (2)
C7a—C8a—C9a114.8 (5)H22c—C2c—C3c102 (3)
H91a—C9a—H92a109 (6)H22c—C2c—C1c102 (3)
H91a—C9a—C10a104 (4)C3c—C2c—C1c112.6 (6)
H91a—C9a—C8a111 (4)H32c—C3c—H31c109 (5)
H92a—C9a—C10a114 (4)H32c—C3c—C4c103 (3)
H92a—C9a—C8a105 (4)H32c—C3c—C2c109 (4)
C10a—C9a—C8a114.9 (5)H31c—C3c—C4c114 (3)
H102a—C10a—H101a104 (5)H31c—C3c—C2c109 (3)
H102a—C10a—C11a105 (3)C4c—C3c—C2c113.1 (5)
H102a—C10a—C9a116 (3)H41c—C4c—H42c103 (5)
H101a—C10a—C11a112 (4)H41c—C4c—C3c105 (3)
H101a—C10a—C9a105 (4)H41c—C4c—C5c112 (4)
C11a—C10a—C9a114.9 (5)H42c—C4c—C3c114 (3)
H111a—C11a—H112a98 (5)H42c—C4c—C5c107 (3)
H111a—C11a—C10a112 (4)C3c—C4c—C5c114.8 (5)
H111a—C11a—C12a111 (3)H51c—C5c—H52c104 (5)
H112a—C11a—C10a106 (3)H51c—C5c—C6c107 (4)
H112a—C11a—C12a115 (4)H51c—C5c—C4c114 (4)
C10a—C11a—C12a114.8 (5)H52c—C5c—C6c114 (3)
H122a—C12a—H121a110 (6)H52c—C5c—C4c104 (3)
H122a—C12a—C13a108 (3)C6c—C5c—C4c114.1 (5)
H122a—C12a—C11a111 (3)H62c—C6c—H61c107 (5)
H121a—C12a—C13a109 (5)H62c—C6c—C5c104 (4)
H121a—C12a—C11a103 (4)H62c—C6c—C7c110 (4)
C13a—C12a—C11a114.6 (5)H61c—C6c—C5c113 (3)
H132a—C13a—H131a111 (6)H61c—C6c—C7c107 (3)
H132a—C13a—C14a104 (4)C5c—C6c—C7c115.6 (5)
H132a—C13a—C12a110 (4)H72c—C7c—H71c101 (5)
H131a—C13a—C14a114 (4)H72c—C7c—C8c107 (3)
H131a—C13a—C12a104 (4)H72c—C7c—C6c113 (4)
C14a—C13a—C12a113.9 (6)H71c—C7c—C8c117 (3)
H142a—C14a—H141a110 (6)H71c—C7c—C6c103 (3)
H142a—C14a—C15a105 (4)C8c—C7c—C6c114.8 (5)
H142a—C14a—C13a114 (4)H81c—C8c—H82c104 (6)
H141a—C14a—C15a109 (5)H81c—C8c—C7c107 (4)
H141a—C14a—C13a104 (5)H81c—C8c—C9c110 (4)
C15a—C14a—C13a114.6 (6)H82c—C8c—C7c113 (4)
H151a—C15a—H152a108 (8)H82c—C8c—C9c107 (3)
H151a—C15a—C14a106 (6)C7c—C8c—C9c114.8 (5)
H151a—C15a—C16a103 (6)H92c—C9c—H91c100 (6)
H152a—C15a—C14a101 (4)H92c—C9c—C10c111 (4)
H152a—C15a—C16a124 (5)H92c—C9c—C8c111 (5)
C14a—C15a—C16a114.3 (7)H91c—C9c—C10c114 (4)
H162a—C16a—H161a113 (7)H91c—C9c—C8c104 (3)
H162a—C16a—H163a109 (8)C10c—C9c—C8c115.2 (5)
H162a—C16a—C15a104 (5)H101c—C10c—H102c103 (6)
H161a—C16a—H163a95 (6)H101c—C10c—C9c107 (4)
H161a—C16a—C15a115 (5)H101c—C10c—C11c110 (4)
H163a—C16a—C15a120 (5)H102c—C10c—C9c116 (3)
C1b—O1b—C2116.5 (4)H102c—C10c—C11c105 (3)
O2b—C1b—O1b121.8 (5)C9c—C10c—C11c115.2 (5)
O2b—C1b—C2b126.3 (5)H112c—C11c—H111c104 (5)
O1b—C1b—C2b111.9 (5)H112c—C11c—C12c110 (4)
H21b—C2b—H22b113 (5)H112c—C11c—C10c110 (4)
H21b—C2b—C1b109 (3)H111c—C11c—C12c114 (3)
H21b—C2b—C3b106 (3)H111c—C11c—C10c102 (3)
H22b—C2b—C1b103 (4)C12c—C11c—C10c115.7 (5)
H22b—C2b—C3b112 (4)H122c—C12c—H121c104 (6)
C1b—C2b—C3b113.9 (5)H122c—C12c—C11c114 (4)
H32b—C3b—H31b107 (5)H122c—C12c—C13c107 (3)
H32b—C3b—C2b109 (4)H121c—C12c—C11c106 (4)
H32b—C3b—C4b107 (4)H121c—C12c—C13c110 (4)
H31b—C3b—C2b106 (3)C11c—C12c—C13c114.7 (5)
H31b—C3b—C4b114 (3)H131c—C13c—H132c111 (6)
C2b—C3b—C4b113.9 (5)H131c—C13c—C14c102 (4)
H41b—C4b—H42b109 (6)H131c—C13c—C12c110 (4)
H41b—C4b—C5b111 (5)H132c—C13c—C14c115 (4)
H41b—C4b—C3b104 (4)H132c—C13c—C12c104 (3)
H42b—C4b—C5b106 (4)C14c—C13c—C12c114.9 (5)
H42b—C4b—C3b113 (4)H141c—C14c—H142c104 (6)
C5b—C4b—C3b113.1 (5)H141c—C14c—C13c116 (3)
H52b—C5b—H51b104 (6)H141c—C14c—C15c107 (3)
H52b—C5b—C4b111 (6)H142c—C14c—C13c104 (4)
H52b—C5b—C6b105 (5)H142c—C14c—C15c111 (5)
H51b—C5b—C4b105 (3)C13c—C14c—C15c114.5 (6)
H51b—C5b—C6b116 (3)H151c—C15c—H152c102 (6)
C4b—C5b—C6b114.6 (5)H151c—C15c—C16c106 (4)
H62b—C6b—H61b114 (6)H151c—C15c—C14c111 (5)
H62b—C6b—C7b107 (5)H152c—C15c—C16c118 (4)
H62b—C6b—C5b103 (4)H152c—C15c—C14c103 (3)
H61b—C6b—C7b106 (3)C16c—C15c—C14c115.0 (7)
H61b—C6b—C5b113 (3)H162c—C16c—H163c106 (7)
C7b—C6b—C5b113.9 (5)H162c—C16c—H161c115 (6)
H72b—C7b—H71b103 (5)H162c—C16c—C15c107 (4)
H72b—C7b—C8b110 (4)H163c—C16c—H161c98 (5)
H72b—C7b—C6b110 (4)H163c—C16c—C15c119 (5)
H71b—C7b—C8b113 (3)H161c—C16c—C15c112 (4)
O1a—C1—C2—C356.9 (7)C6b—C7b—C8b—H81b57 (4)
O1a—C1—C2—O1b176.3 (5)C6b—C7b—C8b—H82b58 (4)
O1a—C1—C2—H266 (3)H71b—C7b—C8b—C9b58 (4)
H11—C1—C2—C3179 (2)H71b—C7b—C8b—H81b179 (5)
H11—C1—C2—O1b62 (2)H71b—C7b—C8b—H82b64 (5)
H11—C1—C2—H256 (4)H72b—C7b—C8b—C9b56 (5)
H12—C1—C2—C358 (4)H72b—C7b—C8b—H81b67 (6)
H12—C1—C2—O1b61 (4)H72b—C7b—C8b—H82b178 (6)
H12—C1—C2—H2179 (5)C7b—C8b—C9b—C10b179.3 (6)
C2—C1—O1a—C1a149.5 (5)C7b—C8b—C9b—H91b54 (4)
H11—C1—O1a—C1a93 (2)C7b—C8b—C9b—H92b55 (4)
H12—C1—O1a—C1a24 (4)H81b—C8b—C9b—C10b52 (4)
C1—C2—C3—O1c49.0 (6)H81b—C8b—C9b—H91b178 (5)
C1—C2—C3—H31160 (3)H81b—C8b—C9b—H92b73 (6)
C1—C2—C3—H3267 (2)H82b—C8b—C9b—C10b62 (4)
O1b—C2—C3—O1c67.7 (5)H82b—C8b—C9b—H91b65 (5)
O1b—C2—C3—H3144 (3)H82b—C8b—C9b—H92b174 (5)
O1b—C2—C3—H32176 (2)C8b—C9b—C10b—C11b179.7 (6)
H2—C2—C3—O1c180 (3)C8b—C9b—C10b—H101b59 (4)
H2—C2—C3—H3169 (5)C8b—C9b—C10b—H102b63 (5)
H2—C2—C3—H3264 (4)H91b—C9b—C10b—C11b60 (4)
C1—C2—O1b—C1b152.7 (5)H91b—C9b—C10b—H101b179 (6)
C3—C2—O1b—C1b84.8 (6)H91b—C9b—C10b—H102b58 (6)
H2—C2—O1b—C1b26 (4)H92b—C9b—C10b—C11b55 (5)
C2—C3—O1c—C1c173.1 (5)H92b—C9b—C10b—H101b66 (6)
H31—C3—O1c—C1c63 (3)H92b—C9b—C10b—H102b172 (7)
H32—C3—O1c—C1c66 (3)C9b—C10b—C11b—C12b179.6 (6)
C1—O1a—C1a—O2a6.3 (8)C9b—C10b—C11b—H111b60 (4)
C1—O1a—C1a—C2a174.8 (5)C9b—C10b—C11b—H112b54 (3)
O1a—C1a—C2a—C3a156.8 (5)H101b—C10b—C11b—C12b55 (4)
O1a—C1a—C2a—H21a35 (5)H101b—C10b—C11b—H111b66 (6)
O1a—C1a—C2a—H22a85 (4)H101b—C10b—C11b—H112b179 (5)
O2a—C1a—C2a—C3a22.0 (10)H102b—C10b—C11b—C12b64 (5)
O2a—C1a—C2a—H21a144 (5)H102b—C10b—C11b—H111b175 (6)
O2a—C1a—C2a—H22a96 (4)H102b—C10b—C11b—H112b62 (6)
C1a—C2a—C3a—C4a177.8 (6)C10b—C11b—C12b—C13b179.9 (7)
C1a—C2a—C3a—H31a57 (3)C10b—C11b—C12b—H121b57 (4)
C1a—C2a—C3a—H32a57 (4)C10b—C11b—C12b—H122b62 (5)
H21a—C2a—C3a—C4a70 (5)H111b—C11b—C12b—C13b58 (4)
H21a—C2a—C3a—H31a55 (5)H111b—C11b—C12b—H121b64 (6)
H21a—C2a—C3a—H32a169 (6)H111b—C11b—C12b—H122b177 (6)
H22a—C2a—C3a—C4a61 (4)H112b—C11b—C12b—C13b62 (3)
H22a—C2a—C3a—H31a174 (5)H112b—C11b—C12b—H121b176 (5)
H22a—C2a—C3a—H32a59 (6)H112b—C11b—C12b—H122b57 (6)
C2a—C3a—C4a—C5a175.4 (6)C11b—C12b—C13b—C14b179.6 (7)
C2a—C3a—C4a—H41a59 (4)C11b—C12b—C13b—H131b55 (4)
C2a—C3a—C4a—H42a61 (4)C11b—C12b—C13b—H132b63 (4)
H31a—C3a—C4a—C5a55 (3)H121b—C12b—C13b—C14b51 (4)
H31a—C3a—C4a—H41a62 (5)H121b—C12b—C13b—H131b176 (5)
H31a—C3a—C4a—H42a178 (5)H121b—C12b—C13b—H132b67 (5)
H32a—C3a—C4a—C5a62 (5)H122b—C12b—C13b—C14b64 (4)
H32a—C3a—C4a—H41a179 (6)H122b—C12b—C13b—H131b61 (6)
H32a—C3a—C4a—H42a62 (6)H122b—C12b—C13b—H132b178 (6)
C3a—C4a—C5a—C6a179.5 (6)C12b—C13b—C14b—C15b179.7 (7)
C3a—C4a—C5a—H51a58 (4)C12b—C13b—C14b—H141b60 (4)
C3a—C4a—C5a—H52a55 (4)C12b—C13b—C14b—H142b61 (3)
H41a—C4a—C5a—C6a67 (4)H131b—C13b—C14b—C15b59 (4)
H41a—C4a—C5a—H51a172 (6)H131b—C13b—C14b—H141b61 (6)
H41a—C4a—C5a—H52a58 (5)H131b—C13b—C14b—H142b178 (5)
H42a—C4a—C5a—C6a53 (4)H132b—C13b—C14b—C15b57 (4)
H42a—C4a—C5a—H51a68 (6)H132b—C13b—C14b—H141b177 (6)
H42a—C4a—C5a—H52a178 (5)H132b—C13b—C14b—H142b62 (5)
C4a—C5a—C6a—C7a178.8 (6)C13b—C14b—C15b—C16b179.9 (8)
C4a—C5a—C6a—H61a59 (4)C13b—C14b—C15b—H151b56 (4)
C4a—C5a—C6a—H62a60 (5)C13b—C14b—C15b—H152b67 (5)
H51a—C5a—C6a—C7a56 (4)H141b—C14b—C15b—C16b62 (4)
H51a—C5a—C6a—H61a67 (6)H141b—C14b—C15b—H151b62 (6)
H51a—C5a—C6a—H62a174 (6)H141b—C14b—C15b—H152b175 (6)
H52a—C5a—C6a—C7a58 (4)H142b—C14b—C15b—C16b55 (3)
H52a—C5a—C6a—H61a180 (5)H142b—C14b—C15b—H151b178 (6)
H52a—C5a—C6a—H62a60 (6)H142b—C14b—C15b—H152b58 (6)
C5a—C6a—C7a—C8a179.2 (6)C14b—C15b—C16b—H161b59 (6)
C5a—C6a—C7a—H71a54 (4)C14b—C15b—C16b—H162b62 (7)
C5a—C6a—C7a—H72a57 (4)C14b—C15b—C16b—H163b179 (4)
H61a—C6a—C7a—C8a54 (4)H151b—C15b—C16b—H161b175 (7)
H61a—C6a—C7a—H71a180 (5)H151b—C15b—C16b—H162b54 (8)
H61a—C6a—C7a—H72a68 (5)H151b—C15b—C16b—H163b64 (6)
H62a—C6a—C7a—C8a63 (4)H152b—C15b—C16b—H161b62 (8)
H62a—C6a—C7a—H71a63 (6)H152b—C15b—C16b—H162b177 (9)
H62a—C6a—C7a—H72a174 (6)H152b—C15b—C16b—H163b59 (6)
C6a—C7a—C8a—C9a179.5 (6)C3—O1c—C1c—O2c1.4 (8)
C6a—C7a—C8a—H81a60 (4)C3—O1c—C1c—C2c178.8 (5)
C6a—C7a—C8a—H82a59 (5)O1c—C1c—C2c—C3c54.7 (6)
H71a—C7a—C8a—C9a56 (4)O1c—C1c—C2c—H21c67 (3)
H71a—C7a—C8a—H81a177 (5)O1c—C1c—C2c—H22c164 (3)
H71a—C7a—C8a—H82a64 (6)O2c—C1c—C2c—C3c125.2 (6)
H72a—C7a—C8a—C9a55 (4)O2c—C1c—C2c—H21c113 (3)
H72a—C7a—C8a—H81a65 (6)O2c—C1c—C2c—H22c16 (3)
H72a—C7a—C8a—H82a176 (6)C1c—C2c—C3c—C4c63.9 (8)
C7a—C8a—C9a—C10a179.4 (6)C1c—C2c—C3c—H31c64 (3)
C7a—C8a—C9a—H91a62 (4)C1c—C2c—C3c—H32c178 (3)
C7a—C8a—C9a—H92a55 (5)H21c—C2c—C3c—C4c178 (3)
H81a—C8a—C9a—C10a54 (4)H21c—C2c—C3c—H31c55 (4)
H81a—C8a—C9a—H91a64 (5)H21c—C2c—C3c—H32c64 (5)
H81a—C8a—C9a—H92a180 (6)H22c—C2c—C3c—C4c45 (4)
H82a—C8a—C9a—C10a59 (4)H22c—C2c—C3c—H31c173 (5)
H82a—C8a—C9a—H91a177 (6)H22c—C2c—C3c—H32c69 (5)
H82a—C8a—C9a—H92a66 (6)C2c—C3c—C4c—C5c176.4 (6)
C8a—C9a—C10a—C11a179.7 (6)C2c—C3c—C4c—H41c60 (4)
C8a—C9a—C10a—H101a57 (4)C2c—C3c—C4c—H42c52 (4)
C8a—C9a—C10a—H102a57 (4)H31c—C3c—C4c—C5c59 (3)
H91a—C9a—C10a—C11a58 (4)H31c—C3c—C4c—H41c64 (5)
H91a—C9a—C10a—H101a178 (6)H31c—C3c—C4c—H42c177 (5)
H91a—C9a—C10a—H102a64 (6)H32c—C3c—C4c—C5c59 (4)
H92a—C9a—C10a—C11a60 (5)H32c—C3c—C4c—H41c178 (5)
H92a—C9a—C10a—H101a64 (6)H32c—C3c—C4c—H42c66 (5)
H92a—C9a—C10a—H102a178 (6)C3c—C4c—C5c—C6c178.0 (6)
C9a—C10a—C11a—C12a179.6 (6)C3c—C4c—C5c—H51c55 (4)
C9a—C10a—C11a—H111a53 (4)C3c—C4c—C5c—H52c58 (4)
C9a—C10a—C11a—H112a53 (4)H41c—C4c—C5c—C6c62 (3)
H101a—C10a—C11a—C12a61 (4)H41c—C4c—C5c—H51c174 (5)
H101a—C10a—C11a—H111a172 (5)H41c—C4c—C5c—H52c62 (5)
H101a—C10a—C11a—H112a67 (6)H42c—C4c—C5c—C6c50 (3)
H102a—C10a—C11a—C12a52 (4)H42c—C4c—C5c—H51c74 (5)
H102a—C10a—C11a—H111a76 (5)H42c—C4c—C5c—H52c174 (5)
H102a—C10a—C11a—H112a179 (5)C4c—C5c—C6c—C7c179.1 (6)
C10a—C11a—C12a—C13a178.6 (7)C4c—C5c—C6c—H61c55 (4)
C10a—C11a—C12a—H121a62 (5)C4c—C5c—C6c—H62c61 (4)
C10a—C11a—C12a—H122a56 (4)H51c—C5c—C6c—C7c52 (5)
H111a—C11a—C12a—C13a51 (4)H51c—C5c—C6c—H61c72 (6)
H111a—C11a—C12a—H121a170 (6)H51c—C5c—C6c—H62c172 (6)
H111a—C11a—C12a—H122a72 (5)H52c—C5c—C6c—C7c62 (4)
H112a—C11a—C12a—C13a58 (4)H52c—C5c—C6c—H61c174 (5)
H112a—C11a—C12a—H121a60 (6)H52c—C5c—C6c—H62c58 (6)
H112a—C11a—C12a—H122a179 (6)C5c—C6c—C7c—C8c178.8 (7)
C11a—C12a—C13a—C14a178.8 (7)C5c—C6c—C7c—H71c53 (4)
C11a—C12a—C13a—H131a54 (4)C5c—C6c—C7c—H72c55 (4)
C11a—C12a—C13a—H132a64 (4)H61c—C6c—C7c—C8c52 (3)
H121a—C12a—C13a—C14a63 (4)H61c—C6c—C7c—H71c180 (5)
H121a—C12a—C13a—H131a62 (6)H61c—C6c—C7c—H72c72 (5)
H121a—C12a—C13a—H132a180 (6)H62c—C6c—C7c—C8c64 (4)
H122a—C12a—C13a—C14a57 (4)H62c—C6c—C7c—H71c64 (5)
H122a—C12a—C13a—H131a178 (6)H62c—C6c—C7c—H72c172 (5)
H122a—C12a—C13a—H132a60 (6)C6c—C7c—C8c—C9c179.7 (7)
C12a—C13a—C14a—C15a178.9 (7)C6c—C7c—C8c—H81c57 (4)
C12a—C13a—C14a—H141a62 (5)C6c—C7c—C8c—H82c57 (4)
C12a—C13a—C14a—H142a58 (4)H71c—C7c—C8c—C9c59 (4)
H131a—C13a—C14a—C15a62 (4)H71c—C7c—C8c—H81c64 (6)
H131a—C13a—C14a—H141a57 (7)H71c—C7c—C8c—H82c178 (6)
H131a—C13a—C14a—H142a177 (6)H72c—C7c—C8c—C9c54 (4)
H132a—C13a—C14a—C15a59 (4)H72c—C7c—C8c—H81c177 (6)
H132a—C13a—C14a—H141a178 (7)H72c—C7c—C8c—H82c69 (6)
H132a—C13a—C14a—H142a62 (6)C7c—C8c—C9c—C10c180.0 (7)
C13a—C14a—C15a—C16a178.1 (9)C7c—C8c—C9c—H91c55 (4)
C13a—C14a—C15a—H151a69 (6)C7c—C8c—C9c—H92c52 (5)
C13a—C14a—C15a—H152a43 (5)H81c—C8c—C9c—C10c59 (4)
H141a—C14a—C15a—C16a62 (5)H81c—C8c—C9c—H91c66 (6)
H141a—C14a—C15a—H151a175 (7)H81c—C8c—C9c—H92c173 (6)
H141a—C14a—C15a—H152a73 (7)H82c—C8c—C9c—C10c54 (4)
H142a—C14a—C15a—C16a56 (4)H82c—C8c—C9c—H91c179 (6)
H142a—C14a—C15a—H151a57 (7)H82c—C8c—C9c—H92c74 (6)
H142a—C14a—C15a—H152a169 (7)C8c—C9c—C10c—C11c179.2 (7)
C14a—C15a—C16a—H161a172 (5)C8c—C9c—C10c—H101c56 (5)
C14a—C15a—C16a—H162a64 (5)C8c—C9c—C10c—H102c58 (4)
C14a—C15a—C16a—H163a59 (7)H91c—C9c—C10c—C11c59 (4)
H151a—C15a—C16a—H161a57 (8)H91c—C9c—C10c—H101c64 (6)
H151a—C15a—C16a—H162a178 (8)H91c—C9c—C10c—H102c178 (6)
H151a—C15a—C16a—H163a56 (9)H92c—C9c—C10c—C11c53 (5)
H152a—C15a—C16a—H161a65 (8)H92c—C9c—C10c—H101c176 (7)
H152a—C15a—C16a—H162a60 (8)H92c—C9c—C10c—H102c70 (6)
H152a—C15a—C16a—H163a177 (9)C9c—C10c—C11c—C12c179.9 (7)
C2—O1b—C1b—O2b0.3 (8)C9c—C10c—C11c—H111c56 (3)
C2—O1b—C1b—C2b178.7 (5)C9c—C10c—C11c—H112c54 (4)
O1b—C1b—C2b—C3b159.4 (5)H101c—C10c—C11c—C12c58 (4)
O1b—C1b—C2b—H21b83 (3)H101c—C10c—C11c—H111c66 (5)
O1b—C1b—C2b—H22b38 (4)H101c—C10c—C11c—H112c176 (6)
O2b—C1b—C2b—C3b19.6 (9)H102c—C10c—C11c—C12c51 (4)
O2b—C1b—C2b—H21b98 (3)H102c—C10c—C11c—H111c175 (5)
O2b—C1b—C2b—H22b141 (4)H102c—C10c—C11c—H112c74 (5)
C1b—C2b—C3b—C4b170.6 (6)C10c—C11c—C12c—C13c179.4 (7)
C1b—C2b—C3b—H31b63 (4)C10c—C11c—C12c—H121c58 (4)
C1b—C2b—C3b—H32b51 (4)C10c—C11c—C12c—H122c56 (4)
H21b—C2b—C3b—C4b51 (3)H111c—C11c—C12c—C13c62 (3)
H21b—C2b—C3b—H31b177 (5)H111c—C11c—C12c—H121c60 (6)
H21b—C2b—C3b—H32b69 (5)H111c—C11c—C12c—H122c174 (5)
H22b—C2b—C3b—C4b73 (4)H112c—C11c—C12c—C13c55 (4)
H22b—C2b—C3b—H31b53 (6)H112c—C11c—C12c—H121c177 (6)
H22b—C2b—C3b—H32b168 (6)H112c—C11c—C12c—H122c69 (6)
C2b—C3b—C4b—C5b176.0 (6)C11c—C12c—C13c—C14c179.8 (7)
C2b—C3b—C4b—H41b56 (5)C11c—C12c—C13c—H131c66 (4)
C2b—C3b—C4b—H42b63 (4)C11c—C12c—C13c—H132c54 (4)
H31b—C3b—C4b—C5b54 (4)H121c—C12c—C13c—C14c61 (4)
H31b—C3b—C4b—H41b66 (6)H121c—C12c—C13c—H131c175 (6)
H31b—C3b—C4b—H42b176 (6)H121c—C12c—C13c—H132c66 (6)
H32b—C3b—C4b—C5b64 (4)H122c—C12c—C13c—C14c52 (4)
H32b—C3b—C4b—H41b176 (6)H122c—C12c—C13c—H131c63 (6)
H32b—C3b—C4b—H42b58 (6)H122c—C12c—C13c—H132c178 (6)
C3b—C4b—C5b—C6b177.6 (6)C12c—C13c—C14c—C15c179.6 (7)
C3b—C4b—C5b—H51b54 (4)C12c—C13c—C14c—H141c55 (4)
C3b—C4b—C5b—H52b58 (5)C12c—C13c—C14c—H142c58 (5)
H41b—C4b—C5b—C6b66 (4)H131c—C13c—C14c—C15c61 (4)
H41b—C4b—C5b—H51b63 (6)H131c—C13c—C14c—H141c64 (6)
H41b—C4b—C5b—H52b175 (7)H131c—C13c—C14c—H142c177 (7)
H42b—C4b—C5b—C6b52 (4)H132c—C13c—C14c—C15c59 (4)
H42b—C4b—C5b—H51b179 (6)H132c—C13c—C14c—H141c176 (5)
H42b—C4b—C5b—H52b67 (7)H132c—C13c—C14c—H142c62 (6)
C4b—C5b—C6b—C7b179.2 (6)C13c—C14c—C15c—C16c179.9 (8)
C4b—C5b—C6b—H61b59 (4)C13c—C14c—C15c—H151c59 (5)
C4b—C5b—C6b—H62b64 (5)C13c—C14c—C15c—H152c50 (4)
H51b—C5b—C6b—C7b56 (4)H141c—C14c—C15c—C16c51 (3)
H51b—C5b—C6b—H61b178 (5)H141c—C14c—C15c—H151c71 (6)
H51b—C5b—C6b—H62b59 (6)H141c—C14c—C15c—H152c180 (5)
H52b—C5b—C6b—C7b58 (6)H142c—C14c—C15c—C16c63 (5)
H52b—C5b—C6b—H61b64 (7)H142c—C14c—C15c—H151c176 (6)
H52b—C5b—C6b—H62b173 (7)H142c—C14c—C15c—H152c67 (6)
C5b—C6b—C7b—C8b178.9 (6)C14c—C15c—C16c—H161c178 (4)
C5b—C6b—C7b—H71b56 (4)C14c—C15c—C16c—H162c55 (5)
C5b—C6b—C7b—H72b55 (4)C14c—C15c—C16c—H163c65 (6)
H61b—C6b—C7b—C8b53 (4)H151c—C15c—C16c—H161c54 (6)
H61b—C6b—C7b—H71b179 (5)H151c—C15c—C16c—H162c179 (7)
H61b—C6b—C7b—H72b71 (6)H151c—C15c—C16c—H163c59 (7)
H62b—C6b—C7b—C8b68 (4)H152c—C15c—C16c—H161c60 (6)
H62b—C6b—C7b—H71b57 (5)H152c—C15c—C16c—H162c67 (7)
H62b—C6b—C7b—H72b168 (6)H152c—C15c—C16c—H163c173 (7)
C6b—C7b—C8b—C9b179.8 (6)

Experimental details

Crystal data
Chemical formulaC51H98O6
Mr807.33
Crystal system, space groupTriclinic, 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)
V3)2581.1 (5)
Z2
Radiation typeCu Kα
µ (mm1)0.5
Crystal size (mm)0.90 × 0.18 × 0.08
Data collection
DiffractometerEnraf-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)max1)0.626
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.078, 0.1, 0.70
No. of reflections4491
No. of parameters909
No. of restraints98
H-atom treatmentH-atom x,y,z,U refined, restrained at 0.96 Å
Δρmax, Δρmin (e Å3)0.41, 0.46

Computer programs: CAD-4 Software (Enraf-Nonius, 1989), Local program CELCON, xtal_ADDREF (Hall et al., 1995), CRUNCH (de Gelder et al., 1993), xtal_CRYLSQ (Hall et al., 1995), xtal_ORTEP (Hall et al., 1995), xtal_BONDLA_CIFIO (Hall et al., 1995).

Selected geometric parameters (Å, º) top
C1—O1a1.433 (7)C5b—C6b1.522 (9)
C1—C21.502 (8)C6b—C7b1.518 (9)
C2—O1b1.441 (7)C7b—C8b1.509 (9)
C2—C31.522 (8)C8b—C9b1.512 (9)
C3—O1c1.460 (7)C9b—C10b1.516 (9)
O1a—C1a1.341 (7)C10b—C11b1.521 (9)
C1a—O2a1.203 (7)C11b—C12b1.504 (9)
C1a—C2a1.487 (8)C12b—C13b1.514 (10)
C2a—C3a1.525 (9)C13b—C14b1.513 (10)
C3a—C4a1.520 (9)C14b—C15b1.510 (10)
C4a—C5a1.516 (9)C15b—C16b1.515 (12)
C5a—C6a1.516 (9)O1c—C1c1.345 (7)
C6a—C7a1.515 (9)C1c—O2c1.199 (6)
C7a—C8a1.506 (9)C1c—C2c1.524 (9)
C8a—C9a1.521 (9)C2c—C3c1.524 (9)
C9a—C10a1.514 (9)C3c—C4c1.509 (9)
C10a—C11a1.510 (9)C4c—C5c1.520 (9)
C11a—C12a1.519 (9)C5c—C6c1.511 (9)
C12a—C13a1.514 (10)C6c—C7c1.513 (9)
C13a—C14a1.514 (10)C7c—C8c1.508 (9)
C14a—C15a1.505 (11)C8c—C9c1.520 (9)
C15a—C16a1.511 (14)C9c—C10c1.507 (10)
O1b—C1b1.354 (6)C10c—C11c1.515 (9)
C1b—O2b1.200 (6)C11c—C12c1.502 (10)
C1b—C2b1.480 (8)C12c—C13c1.518 (10)
C2b—C3b1.515 (9)C13c—C14c1.505 (10)
C3b—C4b1.520 (8)C14c—C15c1.513 (10)
C4b—C5b1.520 (9)C15c—C16c1.509 (12)
O1a—C1—C2107.2 (4)C4b—C5b—C6b114.6 (5)
O1b—C2—C1104.7 (4)C7b—C6b—C5b113.9 (5)
O1b—C2—C3109.4 (5)C8b—C7b—C6b114.5 (5)
C1—C2—C3114.0 (5)C7b—C8b—C9b114.4 (5)
O1c—C3—C2106.7 (4)C8b—C9b—C10b114.6 (5)
C1a—O1a—C1118.0 (4)C9b—C10b—C11b114.6 (5)
O2a—C1a—O1a120.8 (5)C12b—C11b—C10b114.7 (5)
O2a—C1a—C2a126.2 (6)C11b—C12b—C13b114.2 (5)
O1a—C1a—C2a113.0 (5)C14b—C13b—C12b114.8 (5)
C1a—C2a—C3a113.1 (5)C15b—C14b—C13b114.7 (6)
C4a—C3a—C2a112.7 (5)C14b—C15b—C16b113.9 (7)
C5a—C4a—C3a112.8 (5)C1c—O1c—C3116.0 (4)
C4a—C5a—C6a114.7 (5)O2c—C1c—O1c124.6 (6)
C7a—C6a—C5a114.0 (5)O2c—C1c—C2c124.3 (6)
C8a—C7a—C6a114.7 (5)O1c—C1c—C2c111.0 (4)
C7a—C8a—C9a114.8 (5)C3c—C2c—C1c112.6 (6)
C10a—C9a—C8a114.9 (5)C4c—C3c—C2c113.1 (5)
C11a—C10a—C9a114.9 (5)C3c—C4c—C5c114.8 (5)
C10a—C11a—C12a114.8 (5)C6c—C5c—C4c114.1 (5)
C13a—C12a—C11a114.6 (5)C5c—C6c—C7c115.6 (5)
C14a—C13a—C12a113.9 (6)C8c—C7c—C6c114.8 (5)
C15a—C14a—C13a114.6 (6)C7c—C8c—C9c114.8 (5)
C14a—C15a—C16a114.3 (7)C10c—C9c—C8c115.2 (5)
C1b—O1b—C2116.5 (4)C9c—C10c—C11c115.2 (5)
O2b—C1b—O1b121.8 (5)C12c—C11c—C10c115.7 (5)
O2b—C1b—C2b126.3 (5)C11c—C12c—C13c114.7 (5)
O1b—C1b—C2b111.9 (5)C14c—C13c—C12c114.9 (5)
C1b—C2b—C3b113.9 (5)C13c—C14c—C15c114.5 (6)
C2b—C3b—C4b113.9 (5)C16c—C15c—C14c115.0 (7)
C5b—C4b—C3b113.1 (5)
 
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