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The monoclinic C2 crystal structure of an α-cyclodextrin/1-undecanol host–guest inclusion complex was solved using single-crystal neutron diffraction. Large high-quality crystals were specially produced by optimizing temperature-controlled growth conditions. The hydrate crystallizes in a channel-type structure formed by head-to-head dimer units of α-cyclodextrin molecules stacked like coins in a roll. The alkyl chain of the guest lipid is entirely embedded inside the tubular cavity delimited by the α-cyclodextrin dimer and adopts an all-trans planar zigzag conformation, while the alcohol polar head group is outside close to the α-cyclodextrin primary hydroxyl groups. The cyclodextrin dimer forms columns, which adopt a quasi-square arrangement much less compact than the quasi-hexagonal close packing already observed in the less hydrated α-cyclodextrin channel-type structures usually found with similar linear guests. The lack of compactness of this crystal form is related to the high number of interstitial water molecules. The replacement of 1-undecanol by 1-decanol does not modify the overall crystal structure of the hydrate as shown by additional X-ray diffraction investigations comparing the two host–guest assemblies. This is the first study that analyses the entire hydrogen-bonding network involved in the formation of a cyclodextrin dimer surrounded by its shell of water molecules.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052519213001772/eb5023sup1.cif
Contains datablocks C11neutron, c11Xray, c10Xray, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052519213001772/eb5023C11neutronsup2.hkl
Contains datablock C11neutron

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052519213001772/eb5023c11Xraysup3.hkl
Contains datablock c11Xray

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052519213001772/eb5023c10Xraysup4.hkl
Contains datablock c10Xray

Computing details top

Data collection: ILL HKLGEN, MAD for C11neutron. Cell refinement: ILL RAFD19 for C11neutron. Data reduction: ILL RETREAT for C11neutron; DENZO SCALEPACK for c11Xray. For all compounds, program(s) used to refine structure: SHELXL97 (Sheldrick, 1997).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
(C11neutron) top
Crystal data top
C80.75H175.50O82.25F(000) = 1431
Mr = 2464Dx = 1.342 Mg m3
Monoclinic, C2Neutron radiation, λ = 1.46160 Å
a = 28.7452 (4) ÅCell parameters from 7800 reflections
b = 27.0276 (4) Åθ = 4.3–62.4°
c = 15.7252 (1) ŵ = 0.28 mm1
β = 95.827 (1)°T = 20 K
V = 12154.0 (3) Å3Parallelepiped, colourless
Z = 43.40 × 1.48 × 1.27 mm
Data collection top
D19 position sensitive detector dif
diffractometer
10550 reflections with I > 2σ(I)
Radiation source: ILL high flux reactor, beam H11Rint = 0.121
Copper 331 monochromatorθmax = 80.5°, θmin = 10.4°
Detector resolution: 1.56mm vert., 2.5 mm hor, pixels mm-1h = 3832
ω steps–scansk = 357
47610 measured reflectionsl = 1821
13268 independent reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: full with fixed elements per cycleHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.124H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.309 w = 1/[σ2(Fo2) + (0.1429P)2 + 556.9357P]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max = 0.054
13268 reflectionsΔρmax = 1.50 e Å3
2382 parametersΔρmin = 1.03 e Å3
119 restraintsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 10 (10)
Crystal data top
C80.75H175.50O82.25V = 12154.0 (3) Å3
Mr = 2464Z = 4
Monoclinic, C2Neutron radiation, λ = 1.46160 Å
a = 28.7452 (4) ŵ = 0.28 mm1
b = 27.0276 (4) ÅT = 20 K
c = 15.7252 (1) Å3.40 × 1.48 × 1.27 mm
β = 95.827 (1)°
Data collection top
D19 position sensitive detector dif
diffractometer
10550 reflections with I > 2σ(I)
47610 measured reflectionsRint = 0.121
13268 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.124H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.309 w = 1/[σ2(Fo2) + (0.1429P)2 + 556.9357P]
where P = (Fo2 + 2Fc2)/3
S = 1.03Δρmax = 1.50 e Å3
13268 reflectionsΔρmin = 1.03 e Å3
2382 parametersAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
119 restraintsAbsolute structure parameter: 10 (10)
Special details top

Experimental. Crystal mounted on the ILL D19 diffractometer with a horizontally curved position-sensitive detector, radius 760 mm. Multi-wire He 6 bar gas counter, 640 horizontal pixels, 256 vertical pixels, subtending 120 ° (horiz), 30 ° (vert)·Reflections were measured to preset monitor counts, at chosen fixed chi and phi positions using omega step-scans. Typical omega scans: 80 ° in 0.07 ° steps. Intensities were corrected for attenuation by the inner cylindrical heat shields, and reflections for which the diffracted beam was attenuated by passing through the ends of the cylindrical cans were rejected, leading to completeness slightly below 90%. ILL programs D19abscan Attenuation by the crystal was negligible·The alerts A on O—H bonds concern contacts between atoms in alternative configurations so the test does not apply

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
C11A0.7424 (3)0.1762 (3)0.8148 (5)0.0450 (15)
H11A0.7166 (6)0.2038 (7)0.7924 (11)0.059 (3)*
C21A0.7643 (3)0.1882 (3)0.9044 (5)0.0480 (16)
H21A0.7803 (6)0.2236 (7)0.9034 (11)0.057 (3)*
O21A0.7288 (4)0.1897 (5)0.9612 (6)0.055 (2)
HO210.7063 (11)0.1671 (12)0.9484 (19)0.052 (6)*0.50
HA210.7226 (11)0.2191 (14)0.980 (2)0.055 (7)*0.50
C31A0.8007 (3)0.1489 (3)0.9332 (5)0.0441 (15)
H31A0.7834 (6)0.1134 (7)0.9348 (11)0.058 (3)*
O31A0.8232 (3)0.1604 (5)1.0155 (6)0.057 (2)
HO310.8507 (10)0.1404 (11)1.0327 (18)0.047 (5)*0.50
HA310.8036 (16)0.1660 (18)1.056 (3)0.076 (10)*0.50
C41A0.8368 (3)0.1459 (3)0.8691 (5)0.0482 (16)
H41A0.8579 (6)0.1786 (7)0.8745 (11)0.061 (4)*
C51A0.8143 (3)0.1405 (3)0.7777 (5)0.0477 (17)
H51A0.7987 (7)0.1039 (7)0.7695 (12)0.063 (4)*
O51A0.7776 (3)0.1766 (4)0.7573 (5)0.0459 (18)
C61A0.8486 (3)0.1455 (4)0.7104 (6)0.0554 (19)
H61A0.8297 (8)0.1408 (9)0.6469 (14)0.073 (5)*
HA610.8749 (8)0.1174 (9)0.7214 (14)0.076 (5)*
O61A0.8705 (4)0.1928 (5)0.7147 (7)0.059 (2)
HO610.8549 (8)0.2152 (9)0.6750 (14)0.073 (5)*
O41A0.8649 (3)0.1020 (4)0.8894 (6)0.050 (2)
C12A0.9130 (3)0.1080 (5)0.9042 (6)0.061 (2)
H12A0.9249 (8)0.1445 (9)0.8992 (15)0.076 (5)*
C22A0.9286 (3)0.0863 (4)0.9913 (6)0.058 (2)
H22A0.9672 (7)0.0894 (8)1.0048 (13)0.069 (4)*
O22A0.9090 (5)0.1129 (5)1.0570 (7)0.065 (3)
HO220.884 (2)0.126 (3)1.047 (4)0.100 (17)*0.50
HA220.9287 (16)0.1258 (18)1.090 (3)0.075 (10)*0.50
C32A0.9157 (3)0.0319 (3)0.9939 (5)0.0496 (17)
H32A0.8775 (5)0.0296 (6)0.9875 (10)0.052 (3)*
O32A0.9349 (4)0.0091 (4)1.0731 (6)0.054 (2)
HO320.9276 (15)0.0276 (17)1.075 (3)0.070 (9)*0.50
HA320.9243 (9)0.0235 (11)1.1236 (17)0.045 (5)*0.50
C42A0.9342 (3)0.0028 (4)0.9209 (5)0.0513 (18)
H42A0.9729 (7)0.0022 (8)0.9350 (13)0.068 (4)*
C52A0.9226 (3)0.0294 (4)0.8352 (5)0.058 (2)
H52A0.8857 (7)0.0260 (8)0.8149 (12)0.066 (4)*
O52A0.9356 (4)0.0805 (5)0.8415 (7)0.063 (3)
C62A0.9507 (4)0.0065 (5)0.7687 (6)0.077 (3)
HA620.9420 (5)0.0342 (9)0.7629 (6)0.094 (7)*
H62A0.9892 (9)0.0098 (5)0.7913 (8)0.121 (10)*
O62A0.9423 (6)0.0285 (12)0.6877 (12)0.164 (18)
HO620.9569 (18)0.0598 (16)0.695 (4)0.15 (2)*
O42A0.9108 (3)0.0438 (4)0.9178 (6)0.0495 (19)
C13A0.9378 (3)0.0887 (4)0.9194 (5)0.0516 (18)
H13A0.9754 (6)0.0806 (7)0.9270 (11)0.062 (4)*
C23A0.9218 (3)0.1196 (4)0.9923 (5)0.0486 (17)
H23A0.9406 (7)0.1549 (8)0.9951 (12)0.065 (4)*
O23A0.9359 (4)0.0958 (6)1.0724 (6)0.055 (3)
HO230.9290 (10)0.0651 (13)1.0746 (18)0.048 (6)*0.50
HA230.9450 (15)0.1183 (18)1.100 (3)0.071 (10)*0.50
C33A0.8695 (2)0.1286 (3)0.9761 (5)0.0442 (15)
H33A0.8505 (6)0.0943 (6)0.9730 (10)0.054 (3)*
O33A0.8539 (3)0.1597 (4)1.0411 (6)0.051 (2)
HO330.8247 (10)0.1737 (12)1.0261 (19)0.051 (6)*0.50
HA330.8544 (15)0.1460 (17)1.091 (3)0.071 (9)*0.50
C43A0.8589 (3)0.1533 (4)0.8891 (4)0.0495 (18)
H43A0.8757 (6)0.1900 (7)0.8919 (11)0.059 (4)*
C53A0.8793 (3)0.1236 (3)0.8189 (4)0.0475 (17)
H53A0.8609 (6)0.0896 (7)0.8119 (11)0.060 (4)*
O53A0.9283 (3)0.1140 (4)0.8408 (5)0.051 (2)
C63A0.8728 (4)0.1501 (4)0.7318 (5)0.064 (2)
H63A0.8362 (9)0.1494 (10)0.7091 (16)0.081 (5)*
HA630.8920 (9)0.1332 (10)0.6945 (16)0.083 (6)*
O63A0.8833 (5)0.2013 (6)0.7378 (10)0.079 (3)
HO630.9133 (17)0.213 (3)0.728 (6)0.23 (3)*
O43A0.8093 (3)0.1573 (3)0.8691 (5)0.0419 (16)
C14A0.7897 (2)0.2044 (3)0.8465 (4)0.0404 (14)
H14A0.8163 (6)0.2328 (7)0.8515 (10)0.055 (3)*
C24A0.7534 (3)0.2151 (3)0.9081 (5)0.0461 (16)
H24A0.7378 (5)0.2496 (6)0.8928 (10)0.052 (3)*
O24A0.7745 (3)0.2144 (4)0.9938 (5)0.048 (2)
HO240.7996 (12)0.1956 (13)1.001 (2)0.055 (7)*0.50
HA240.7799 (11)0.2452 (13)1.017 (2)0.053 (6)*0.50
C34A0.7149 (2)0.1753 (3)0.8969 (4)0.0414 (15)
H34A0.7311 (5)0.1389 (6)0.9137 (10)0.053 (3)*
O34A0.6794 (3)0.1874 (5)0.9517 (6)0.053 (2)
HO340.6520 (8)0.1673 (10)0.9382 (15)0.040 (5)*0.50
HA340.693 (3)0.195 (3)1.000 (5)0.12 (2)*0.50
C44A0.6950 (2)0.1751 (3)0.8034 (4)0.0435 (15)
H44A0.6744 (6)0.2083 (7)0.7864 (11)0.060 (4)*
C54A0.7330 (2)0.1688 (3)0.7429 (4)0.0444 (16)
H54A0.7486 (5)0.1338 (6)0.7518 (10)0.053 (3)*
O54A0.7694 (3)0.2048 (4)0.7607 (6)0.0459 (18)
C64A0.7147 (3)0.1747 (3)0.6497 (5)0.0466 (16)
H64A0.6905 (6)0.1456 (7)0.6316 (10)0.057 (3)*
HA640.7432 (6)0.1717 (7)0.6078 (11)0.057 (3)*
O64A0.6901 (3)0.2206 (4)0.6342 (5)0.0482 (19)
HO640.7090 (7)0.2451 (7)0.6117 (12)0.063 (4)*
O44A0.6651 (3)0.1329 (4)0.7926 (6)0.049 (2)
C15A0.6175 (2)0.1375 (4)0.7597 (4)0.0465 (17)
H15A0.6084 (6)0.1778 (7)0.7489 (11)0.061 (4)*
C25A0.5878 (2)0.1150 (3)0.8261 (5)0.0453 (16)
H25A0.5512 (5)0.1167 (6)0.8001 (9)0.050 (3)*
O25A0.5948 (3)0.1429 (4)0.9047 (5)0.049 (2)
HO250.5702 (12)0.1614 (14)0.909 (2)0.057 (7)*0.50
HA250.619 (3)0.149 (3)0.927 (5)0.113 (19)*0.50
C35A0.6044 (2)0.0619 (3)0.8409 (4)0.0431 (15)
H35A0.6417 (5)0.0629 (6)0.8657 (9)0.050 (3)*
O35A0.5768 (3)0.0382 (4)0.9007 (6)0.0475 (19)
HO350.5796 (10)0.0019 (11)0.9003 (18)0.047 (6)*0.50
HA350.5784 (12)0.0515 (14)0.950 (2)0.060 (7)*0.50
C45A0.5979 (2)0.0338 (3)0.7569 (4)0.0411 (15)
H45A0.5603 (5)0.0298 (6)0.7367 (10)0.053 (3)*
C55A0.6211 (2)0.0614 (3)0.6853 (4)0.0439 (15)
H55A0.6591 (6)0.0584 (7)0.6995 (10)0.055 (3)*
O55A0.6082 (3)0.1139 (3)0.6811 (5)0.0421 (16)*
C65A0.6069 (3)0.0390 (3)0.5967 (5)0.0472 (16)
H65A0.6199 (5)0.0652 (6)0.5509 (10)0.053 (3)*
HA650.6238 (6)0.0049 (6)0.5944 (10)0.056 (3)*
O65A0.5575 (3)0.0333 (4)0.5799 (6)0.048 (2)
HO650.5468 (14)0.0000 (16)0.574 (2)0.065 (8)*0.50
HX650.5399 (14)0.0546 (16)0.604 (2)0.065 (8)*0.50
O45A0.6220 (3)0.0111 (4)0.7709 (6)0.0455 (18)
C16A0.5983 (3)0.0560 (3)0.7446 (4)0.0445 (15)
H16A0.5626 (7)0.0480 (8)0.7145 (12)0.065 (4)*
C26A0.5984 (3)0.0889 (3)0.8237 (5)0.0453 (16)
H26A0.5806 (5)0.1243 (6)0.8048 (10)0.053 (3)*
O26A0.5731 (3)0.0645 (4)0.8866 (6)0.049 (2)
HO260.5838 (13)0.0341 (15)0.896 (2)0.061 (8)*0.50
HA260.5582 (11)0.0888 (13)0.917 (2)0.055 (7)*0.50
C36A0.6490 (3)0.0999 (3)0.8586 (4)0.0435 (15)
H36A0.6672 (6)0.0664 (7)0.8750 (11)0.061 (4)*
O36A0.6503 (3)0.1320 (4)0.9305 (6)0.051 (2)
HO360.6771 (13)0.1489 (15)0.943 (2)0.064 (8)*0.50
HA360.6354 (12)0.1199 (14)0.976 (2)0.058 (7)*0.50
C46A0.6738 (3)0.1239 (3)0.7863 (5)0.0476 (17)
H46A0.6579 (7)0.1601 (8)0.7710 (13)0.068 (4)*
C56A0.6695 (3)0.0902 (4)0.7070 (5)0.057 (2)
H56A0.6885 (7)0.0570 (8)0.7233 (13)0.070 (4)*
O56A0.6210 (4)0.0807 (4)0.6802 (6)0.056 (2)
C66A0.6910 (4)0.1137 (5)0.6325 (6)0.068 (3)
H66A0.7282 (8)0.1265 (9)0.6518 (15)0.079 (5)*
HA660.674 (2)0.133 (2)0.601 (4)0.162 (19)*
O66A0.6934 (4)0.0783 (5)0.5642 (7)0.068 (3)
HO660.6643 (8)0.0807 (13)0.5317 (19)0.103 (8)*
O46A0.7223 (3)0.1283 (4)0.8173 (6)0.0477 (18)
C11B0.8462 (3)0.1432 (3)1.3440 (4)0.0468 (16)
H11B0.8827 (6)0.1530 (7)1.3688 (11)0.060 (4)*
C21B0.8321 (3)0.1652 (3)1.2554 (5)0.0477 (17)
H21B0.8325 (7)0.2043 (8)1.2604 (12)0.064 (4)*
O21B0.8640 (4)0.1494 (4)1.1972 (6)0.051 (2)
H21O0.8741 (14)0.1148 (17)1.206 (3)0.069 (9)*0.50
HB210.8801 (17)0.1738 (19)1.176 (3)0.078 (10)*0.50
C31B0.7822 (3)0.1484 (3)1.2267 (4)0.0454 (16)
H31B0.7811 (5)0.1088 (6)1.2240 (10)0.053 (3)*
O31B0.7657 (3)0.1704 (4)1.1461 (6)0.0505 (19)
H31O0.732 (2)0.165 (2)1.128 (3)0.089 (12)*0.50
HB310.7845 (10)0.1618 (11)1.1030 (18)0.047 (5)*0.50
C41B0.7494 (3)0.1647 (3)1.2938 (5)0.0476 (16)
H41B0.7461 (7)0.2044 (9)1.2894 (14)0.072 (4)*
C51B0.7685 (3)0.1479 (3)1.3844 (5)0.0460 (16)
H51B0.7644 (7)0.1074 (8)1.3875 (12)0.066 (4)*
O51B0.8167 (3)0.1602 (4)1.4042 (5)0.0471 (18)
C61B0.7431 (3)0.1714 (4)1.4542 (5)0.0497 (17)
H61B0.7567 (6)0.1545 (7)1.5151 (12)0.064 (4)*
HB610.7055 (6)0.1630 (7)1.4447 (11)0.060 (4)*
O61B0.7491 (3)0.2244 (4)1.4551 (6)0.0494 (19)
H61O0.7189 (7)0.2398 (11)1.4516 (19)0.095 (7)*
O41B0.7055 (3)0.1391 (4)1.2706 (6)0.0499 (19)
C12B0.6642 (3)0.1673 (3)1.2633 (4)0.0474 (17)
H12B0.6721 (6)0.2057 (7)1.2788 (11)0.062 (4)*
C22B0.6403 (3)0.1609 (3)1.1735 (5)0.0445 (15)
H22B0.6081 (6)0.1818 (6)1.1673 (10)0.054 (3)*
O22B0.6694 (3)0.1805 (4)1.1111 (6)0.051 (2)
H22O0.7021 (10)0.1725 (12)1.1228 (18)0.048 (6)*0.50
HB220.650 (3)0.191 (3)1.066 (5)0.112 (18)*0.50
C32B0.6284 (3)0.1059 (3)1.1577 (5)0.0440 (15)
H32B0.6608 (5)0.0849 (6)1.1643 (10)0.052 (3)*
O32B0.6056 (3)0.0993 (4)1.0736 (5)0.0471 (18)
H32O0.5887 (14)0.0726 (16)1.065 (3)0.068 (9)*0.50
HB320.6231 (13)0.1070 (15)1.032 (2)0.063 (8)*0.50
C42B0.5970 (3)0.0901 (3)1.2249 (4)0.0417 (14)
H42B0.5641 (5)0.1110 (6)1.2139 (10)0.053 (3)*
C52B0.6212 (3)0.1002 (3)1.3157 (4)0.0459 (16)
H52B0.6519 (6)0.0765 (7)1.3264 (10)0.056 (3)*
O52B0.6344 (3)0.1518 (4)1.3250 (6)0.0486 (19)
C62B0.5881 (3)0.0903 (4)1.3832 (5)0.053 (2)
H62B0.5758 (7)0.0526 (8)1.3762 (12)0.065 (4)*
HB620.5607 (9)0.1126 (10)1.3711 (16)0.084 (6)*
O62B0.6097 (4)0.1005 (5)1.4685 (6)0.071 (3)
H62O0.6122 (13)0.1351 (8)1.475 (2)0.111 (9)*
O42B0.5892 (3)0.0381 (4)1.2154 (5)0.0440 (17)
C13B0.5422 (2)0.0202 (3)1.2045 (4)0.0422 (15)
H13B0.5168 (5)0.0511 (6)1.1999 (10)0.052 (3)*
C23B0.5363 (2)0.0099 (3)1.1227 (4)0.0390 (13)
H23B0.5004 (5)0.0250 (6)1.1150 (9)0.048 (3)*
O23B0.5421 (3)0.0207 (4)1.0497 (5)0.0465 (19)
H23O0.5638 (12)0.0433 (13)1.060 (2)0.056 (7)*0.50
HB230.5174 (12)0.0253 (13)1.015 (2)0.056 (6)*0.50
C33B0.5705 (2)0.0529 (3)1.1303 (4)0.0404 (14)
H33B0.6060 (5)0.0372 (6)1.1381 (10)0.053 (3)*
O33B0.5643 (3)0.0844 (4)1.0560 (5)0.0471 (19)
H33O0.5872 (13)0.1133 (16)1.065 (2)0.065 (8)*0.50
HB330.5702 (12)0.0643 (13)1.008 (2)0.057 (7)*0.50
C43B0.5637 (2)0.0832 (3)1.2096 (4)0.0391 (13)
H43B0.5314 (6)0.1042 (7)1.1994 (11)0.058 (3)*
C53B0.5635 (2)0.0505 (3)1.2897 (4)0.0387 (13)
H53B0.5989 (5)0.0374 (5)1.3065 (8)0.045 (3)*
O53B0.5321 (3)0.0086 (3)1.2746 (5)0.0397 (16)
C63B0.5470 (3)0.0795 (3)1.3654 (4)0.0443 (15)
H63B0.5500 (5)0.0538 (6)1.4224 (10)0.054 (3)*
HB630.5720 (6)0.1092 (6)1.3814 (10)0.055 (3)*
O63B0.5009 (3)0.0969 (4)1.3475 (6)0.0469 (19)
H63O0.4804 (11)0.0749 (13)1.373 (2)0.054 (6)*0.50
H63X0.4943 (17)0.131 (2)1.368 (3)0.080 (11)*0.50
O43B0.6036 (3)0.1159 (3)1.2235 (6)0.0442 (17)
C14B0.5973 (2)0.1670 (3)1.2279 (4)0.0411 (14)
H14B0.5603 (5)0.1780 (6)1.2178 (10)0.051 (3)*
C24B0.6262 (2)0.1899 (3)1.1609 (4)0.0408 (14)
H24B0.6238 (6)0.2304 (7)1.1681 (10)0.055 (3)*
O24B0.6079 (3)0.1765 (5)1.0766 (5)0.049 (2)
H24O0.5979 (9)0.1460 (12)1.0683 (17)0.045 (5)*0.50
HB240.6001 (13)0.2016 (15)1.048 (2)0.061 (8)*0.50
C34B0.6772 (2)0.1728 (3)1.1804 (4)0.0406 (14)
H34B0.6776 (6)0.1322 (7)1.1767 (10)0.056 (3)*
O34B0.7073 (3)0.1949 (4)1.1234 (5)0.0458 (18)
H34O0.6964 (7)0.1867 (8)1.0644 (13)0.029 (4)*0.50
HB340.738 (4)0.193 (4)1.135 (7)0.15 (3)*0.50
C44B0.6947 (3)0.1875 (3)1.2706 (4)0.0427 (15)
H44B0.6993 (6)0.2281 (6)1.2726 (10)0.054 (3)*
C54B0.6617 (2)0.1712 (3)1.3370 (4)0.0423 (15)
H54B0.6647 (6)0.1309 (7)1.3433 (11)0.058 (3)*
O54B0.6144 (3)0.1848 (4)1.3100 (6)0.0478 (19)
C64B0.6755 (3)0.1947 (3)1.4242 (4)0.0469 (16)
H64B0.6504 (6)0.1832 (7)1.4658 (11)0.061 (4)*
HB640.7095 (6)0.1798 (7)1.4496 (11)0.060 (4)*
O64B0.6773 (4)0.2472 (4)1.4198 (7)0.056 (2)
H64O0.6979 (8)0.2604 (9)1.4564 (15)0.074 (5)*
O44B0.7389 (3)0.1627 (4)1.2895 (5)0.0460 (18)
C15B0.7774 (3)0.1913 (4)1.3257 (5)0.0500 (18)
H15B0.7682 (6)0.2292 (7)1.3345 (10)0.057 (3)*
C25B0.8160 (3)0.1864 (3)1.2662 (5)0.0452 (15)
H25B0.8472 (6)0.2064 (7)1.2942 (11)0.059 (4)*
O25B0.8019 (3)0.2062 (4)1.1840 (5)0.0481 (19)
H25O0.7704 (7)0.1954 (8)1.1636 (13)0.032 (4)*0.50
HB250.832 (3)0.216 (3)1.157 (5)0.116 (19)*0.50
C35B0.8303 (3)0.1319 (3)1.2605 (4)0.0451 (16)
H35B0.8004 (5)0.1090 (6)1.2344 (10)0.054 (3)*
O35B0.8681 (3)0.1267 (4)1.2079 (6)0.051 (2)
H35O0.8819 (11)0.0965 (13)1.214 (2)0.054 (7)*0.50
HB350.8604 (10)0.1372 (12)1.1533 (19)0.050 (6)*0.50
C45B0.8466 (3)0.1136 (3)1.3512 (4)0.0451 (16)
H45B0.8771 (6)0.1336 (6)1.3759 (10)0.055 (3)*
C55B0.8071 (3)0.1216 (3)1.4092 (4)0.0463 (16)
H55B0.7795 (7)0.0968 (7)1.3885 (12)0.063 (4)*
O55B0.7937 (3)0.1732 (4)1.4085 (5)0.0451 (17)
C65B0.8231 (4)0.1093 (4)1.5011 (5)0.067 (3)
H65B0.7937 (9)0.1164 (10)1.5391 (16)0.084 (6)*
HB650.8323 (8)0.0703 (9)1.5060 (14)0.074 (5)*
O65B0.8618 (5)0.1393 (5)1.5310 (7)0.071 (3)
H65O0.8898 (13)0.1212 (19)1.549 (3)0.152 (15)*
O45B0.8551 (3)0.0622 (4)1.3466 (6)0.0449 (18)
C16B0.9001 (3)0.0450 (4)1.3824 (5)0.055 (2)
H16B0.9222 (7)0.0756 (8)1.4046 (13)0.067 (4)*
C26B0.9216 (3)0.0145 (4)1.3138 (5)0.0535 (18)
H26B0.9560 (8)0.0006 (9)1.3411 (14)0.076 (5)*
O26B0.9297 (4)0.0470 (5)1.2431 (7)0.059 (2)
H26O0.9064 (13)0.0687 (15)1.236 (2)0.062 (8)*0.50
HB260.951 (2)0.065 (3)1.244 (4)0.098 (15)*0.50
C36B0.8892 (3)0.0280 (3)1.2845 (5)0.0475 (16)
H36B0.8559 (5)0.0118 (6)1.2558 (10)0.054 (3)*
O36B0.9094 (5)0.0579 (5)1.2225 (7)0.063 (3)
H36O0.8923 (14)0.0850 (16)1.205 (2)0.066 (8)*0.50
HB360.9139 (14)0.0402 (16)1.177 (3)0.069 (9)*0.50
C46B0.8801 (3)0.0597 (4)1.3628 (5)0.0511 (17)
H46B0.9113 (6)0.0824 (7)1.3840 (12)0.062 (4)*
C56B0.8654 (3)0.0272 (4)1.4361 (5)0.0533 (18)
H56B0.8305 (7)0.0151 (8)1.4182 (12)0.066 (4)*
O56B0.8956 (4)0.0141 (4)1.4554 (7)0.059 (2)
C66B0.8752 (5)0.0564 (6)1.5193 (9)0.048 (3)*0.50
H66B0.8550 (8)0.0950 (11)1.5125 (9)0.074 (9)*0.50
HB660.9161 (11)0.0649 (6)1.5312 (9)0.062 (7)*0.50
O66B0.8606 (8)0.0295 (9)1.5937 (15)0.058 (5)*0.50
H66O0.8839 (18)0.0248 (19)1.628 (3)0.081 (11)*0.50
CB660.8571 (6)0.0605 (6)1.5154 (10)0.051 (4)*0.50
HC660.8505 (6)0.0363 (11)1.569 (2)0.088 (16)*0.50
H66C0.8255 (11)0.0831 (10)1.4993 (12)0.071 (9)*0.50
OB660.8928 (12)0.0907 (13)1.541 (2)0.085 (7)*0.50
O46B0.8417 (3)0.0911 (4)1.3339 (5)0.051 (2)
OW10.5948 (4)0.2199 (4)1.0033 (6)0.059 (2)
HW10.5770 (9)0.2377 (10)1.0405 (18)0.104 (8)*
H1W0.6231 (7)0.2105 (11)1.0322 (18)0.055 (6)*0.50
HX10.5768 (10)0.1917 (11)0.985 (3)0.080 (10)*0.50
OW20.4868 (5)0.1773 (5)0.7954 (8)0.075 (3)
HW20.5028 (12)0.1653 (13)0.8467 (16)0.117 (10)*
H2W0.483 (2)0.2116 (9)0.799 (3)0.12 (2)*0.50
HX20.506 (2)0.171 (3)0.751 (2)0.14 (2)*0.50
OW30.8875 (5)0.2493 (6)1.1564 (7)0.076 (4)
HW30.8579 (8)0.2339 (10)1.1516 (18)0.076 (6)*0.75
H3W0.8908 (15)0.2672 (16)1.1068 (18)0.122 (14)*0.75
HX30.8907 (17)0.2694 (17)1.205 (2)0.102 (15)*0.50
OW40.6026 (6)0.2630 (7)0.9777 (13)0.054 (4)*0.50
HW40.6283 (10)0.2849 (11)0.978 (2)0.066 (8)*0.50
H4W0.6145 (17)0.2314 (10)0.995 (4)0.103 (15)*0.50
O4W0.5327 (16)0.2345 (13)1.030 (3)0.106 (10)*0.50
HX40.5357 (16)0.2656 (13)1.003 (3)0.076 (10)*0.50
OW50.5379 (3)0.0640 (4)1.5592 (6)0.056 (2)
HW50.5642 (7)0.0776 (9)1.5351 (17)0.093 (7)*
H5W0.5123 (8)0.0649 (13)1.518 (2)0.073 (10)*0.50
HX50.5457 (12)0.0294 (8)1.567 (3)0.075 (9)*0.50
OW60.9664 (9)0.2308 (11)0.7299 (15)0.076 (6)*0.50
HW60.9930 (14)0.215 (2)0.761 (3)0.090 (12)*0.50
H6W0.976 (2)0.236 (3)0.674 (2)0.115 (19)*0.50
OW70.5254 (4)0.1498 (5)1.6512 (8)0.072 (3)
HW70.5283 (12)0.1185 (8)1.626 (2)0.116 (10)*
H7W0.5545 (9)0.1658 (13)1.657 (3)0.087 (12)*0.50
HX70.5055 (13)0.1688 (13)1.611 (3)0.089 (12)*0.50
OW80.5955 (4)0.2406 (5)0.6073 (13)0.086 (4)
HW80.6268 (6)0.2316 (9)0.6112 (15)0.080 (5)*
OW101.0073 (11)0.1029 (13)0.7030 (19)0.099 (9)*0.50
HW100.9920 (13)0.1282 (14)0.730 (3)0.075 (9)*0.50
H10W1.0335 (11)0.0922 (15)0.739 (2)0.071 (9)*0.50
O10W1.0234 (16)0.1249 (19)0.805 (3)0.111 (11)*0.50
OW90.4544 (11)0.2503 (12)0.629 (3)0.108 (11)*0.50
HW90.4762 (11)0.2260 (14)0.612 (3)0.072 (9)*0.50
H9W0.4263 (11)0.2328 (17)0.636 (3)0.081 (11)*0.50
OW110.9221 (11)0.2305 (15)1.210 (2)0.097 (9)*0.50
HW110.9162 (15)0.2462 (17)1.154 (2)0.078 (10)*0.50
H11W0.9557 (12)0.227 (3)1.216 (4)0.13 (2)*0.50
O11W0.8901 (8)0.2326 (9)1.1239 (16)0.067 (5)*0.50
HX110.8658 (13)0.2534 (16)1.097 (3)0.079 (10)*0.50
OW120.5781 (10)0.3163 (11)0.4899 (17)0.076 (6)*0.50
HW120.5676 (18)0.2950 (18)0.444 (3)0.087 (12)*0.50
OW131.1114 (5)0.2985 (6)1.5039 (8)0.056 (3)*0.75
HW131.1129 (11)0.2906 (13)1.5623 (12)0.081 (7)*0.75
H13W1.1337 (15)0.2798 (19)1.477 (2)0.124 (14)*0.75
OW140.5308 (3)0.1461 (4)0.9435 (6)0.057 (2)
HW140.5563 (9)0.1679 (9)0.964 (2)0.055 (6)*0.50
H14W0.5455 (11)0.1147 (8)0.938 (2)0.065 (8)*0.50
HX140.5144 (15)0.1583 (19)0.8916 (17)0.085 (11)*0.50
H14X0.5092 (13)0.1470 (17)0.985 (2)0.078 (11)*0.50
OW150.8377 (4)0.2312 (5)1.5799 (8)0.076 (3)
HW150.8513 (11)0.2272 (11)1.6366 (11)0.104 (8)*
H15W0.8568 (12)0.2553 (11)1.5545 (19)0.065 (8)*0.50
HX150.8444 (18)0.2010 (10)1.551 (2)0.095 (14)*0.50
OW160.9386 (6)0.0810 (6)1.5836 (10)0.043 (3)*0.50
HW160.930 (2)0.0495 (14)1.560 (4)0.114 (18)*0.50
H16W0.957 (3)0.076 (2)1.637 (3)0.13 (2)*0.50
OW170.9045 (6)0.2785 (6)1.3260 (9)0.099 (6)
HW170.9260 (11)0.3054 (10)1.328 (2)0.066 (8)*0.50
H17W0.9224 (13)0.2495 (9)1.341 (2)0.127 (12)*
HX170.8958 (16)0.2741 (15)1.2651 (15)0.092 (13)*0.50
OW180.9629 (10)0.1904 (12)0.779 (2)0.107 (11)*0.50
HW180.9771 (16)0.2125 (18)0.742 (3)0.055 (13)*0.25
H18W0.9323 (11)0.1847 (19)0.751 (3)0.095 (14)*0.50
HX180.9788 (18)0.1599 (15)0.779 (5)0.070 (17)*0.25
O19W0.5168 (6)0.1856 (9)0.5838 (12)0.056 (4)*0.50
HW190.5488 (9)0.1949 (16)0.590 (2)0.069 (9)*0.50
HX190.5066 (18)0.187 (3)0.5240 (19)0.110 (19)*0.50
OW190.5127 (10)0.1932 (10)0.639 (2)0.083 (7)*0.50
H19W0.5133 (15)0.1596 (11)0.618 (3)0.074 (9)*0.50
HY190.5380 (17)0.2090 (17)0.615 (4)0.095 (15)*0.50
OW201.0372 (4)0.1818 (7)0.8344 (9)0.104 (7)
HW201.0633 (8)0.2033 (10)0.839 (2)0.104 (8)*
H20W1.0470 (10)0.1503 (8)0.851 (2)0.061 (7)*0.50
HX201.0129 (13)0.1936 (15)0.862 (4)0.13 (2)*0.50
OW211.00000.0501 (18)1.50000.084 (10)*0.50
OW220.9976 (7)0.1084 (8)1.7185 (14)0.146 (13)
HW220.9773 (11)0.1033 (14)1.7608 (19)0.105 (9)*
OW230.9595 (9)0.2348 (10)0.8748 (16)0.071 (6)*0.50
HW230.9692 (18)0.2635 (14)0.846 (3)0.086 (11)*0.50
O23W0.9812 (11)0.2256 (16)0.958 (2)0.103 (10)*0.50
HX231.00000.244 (2)1.00000.13 (3)*0.50
H23X0.9996 (19)0.219 (2)0.913 (3)0.105 (16)*0.50
OW241.0252 (6)0.2732 (7)1.4301 (11)0.050 (4)*0.50
HW241.0553 (8)0.2806 (17)1.455 (2)0.079 (10)*0.50
H24W1.0133 (15)0.3000 (16)1.397 (3)0.053 (12)*0.25
HX241.0050 (13)0.268 (2)1.473 (3)0.059 (14)*0.25
OW250.5087 (7)0.1591 (7)0.9385 (15)0.062 (5)*0.50
HW250.4860 (9)0.1355 (9)0.948 (2)0.054 (6)*0.50
H25W0.4964 (13)0.1909 (8)0.939 (3)0.074 (9)*0.50
O25W0.5147 (14)0.1904 (12)0.882 (3)0.102 (10)*0.50
HX250.5007 (15)0.2220 (13)0.867 (3)0.076 (10)*0.50
O10.7683 (13)0.0056 (13)0.5883 (14)0.147 (11)*0.80
HO10.798 (2)0.019 (6)0.578 (8)0.34 (8)*0.80
C10.7657 (7)0.0278 (7)0.6605 (13)0.101 (5)*0.80
H1C10.7846 (19)0.0625 (13)0.661 (4)0.138 (16)*0.80
H2C10.7287 (10)0.030 (4)0.666 (6)0.19 (3)*0.80
C20.7783 (5)0.0057 (7)0.7453 (9)0.078 (4)0.80
H1C20.8114 (18)0.008 (2)0.757 (3)0.121 (13)*0.80
H2C20.7634 (18)0.035 (2)0.737 (3)0.121 (13)*0.80
C30.7590 (5)0.0293 (5)0.8205 (9)0.068 (3)0.80
H1C30.7774 (17)0.0648 (19)0.831 (3)0.117 (12)*0.80
H2C30.7228 (14)0.0380 (15)0.810 (2)0.097 (9)*0.80
C40.7687 (5)0.0012 (6)0.9043 (10)0.073 (3)0.80
H1C40.8052 (15)0.0001 (16)0.918 (3)0.104 (10)*0.80
H2C40.7556 (14)0.0334 (16)0.894 (3)0.100 (9)*0.80
C50.7468 (6)0.0268 (6)0.9763 (9)0.076 (4)0.80
H1C50.7591 (13)0.0622 (16)0.984 (2)0.097 (9)*0.80
H2C50.7092 (15)0.0255 (16)0.965 (3)0.102 (9)*0.80
C60.7563 (5)0.0019 (6)1.0647 (12)0.078 (4)0.80
H1C60.7913 (12)0.0004 (14)1.087 (2)0.090 (8)*0.80
H2C60.7484 (14)0.0387 (16)1.055 (3)0.100 (9)*0.80
C70.7273 (5)0.0227 (7)1.1352 (10)0.077 (4)0.80
H1C70.6899 (10)0.0214 (12)1.1135 (18)0.079 (6)*0.80
H2C70.7343 (13)0.0643 (15)1.141 (2)0.096 (9)*0.80
C80.7387 (4)0.0008 (5)1.2254 (9)0.066 (3)0.80
H1C80.7755 (11)0.0082 (12)1.2431 (18)0.079 (6)*0.80
H2C80.7338 (12)0.0364 (14)1.219 (2)0.091 (8)*0.80
C90.7090 (4)0.0234 (5)1.2900 (9)0.062 (3)0.80
H1C90.6717 (10)0.0173 (12)1.2686 (18)0.077 (6)*0.80
H2C90.7113 (10)0.0647 (12)1.2880 (18)0.077 (6)*0.80
C100.7202 (4)0.0054 (6)1.3800 (9)0.068 (3)0.80
H10C0.7583 (9)0.0135 (10)1.4014 (15)0.065 (5)*0.80
H20C0.7183 (12)0.0336 (14)1.382 (2)0.092 (8)*0.80
C110.6901 (5)0.0252 (9)1.4443 (12)0.087 (5)0.80
H11C0.6531 (13)0.0116 (14)1.427 (2)0.092 (8)*0.80
H21C0.691 (2)0.066 (3)1.436 (4)0.140 (17)*0.80
H31C0.6953 (15)0.0132 (17)1.502 (3)0.107 (10)*0.80
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C11A0.047 (4)0.047 (4)0.043 (3)0.006 (3)0.011 (3)0.004 (3)
C21A0.046 (4)0.052 (4)0.047 (4)0.006 (3)0.008 (3)0.004 (3)
O21A0.055 (5)0.066 (7)0.044 (4)0.019 (5)0.010 (4)0.003 (4)
C31A0.042 (3)0.046 (4)0.045 (3)0.004 (3)0.011 (3)0.003 (3)
O31A0.048 (4)0.086 (8)0.037 (4)0.004 (5)0.001 (3)0.004 (4)
C41A0.045 (3)0.057 (5)0.044 (4)0.001 (3)0.012 (3)0.004 (3)
C51A0.046 (3)0.061 (5)0.037 (3)0.002 (3)0.010 (3)0.003 (3)
O51A0.044 (4)0.050 (5)0.045 (4)0.005 (4)0.010 (3)0.000 (4)
C61A0.050 (4)0.067 (5)0.051 (4)0.004 (4)0.017 (3)0.005 (4)
O61A0.051 (5)0.065 (6)0.064 (6)0.011 (5)0.017 (4)0.001 (5)
O41A0.041 (4)0.060 (6)0.050 (4)0.001 (4)0.003 (3)0.004 (4)
C12A0.045 (4)0.087 (7)0.051 (4)0.000 (4)0.008 (3)0.011 (4)
C22A0.050 (4)0.061 (5)0.061 (5)0.003 (4)0.002 (3)0.003 (4)
O22A0.073 (7)0.074 (8)0.049 (5)0.008 (6)0.003 (5)0.010 (5)
C32A0.048 (4)0.057 (5)0.043 (4)0.003 (3)0.001 (3)0.004 (3)
O32A0.058 (5)0.065 (7)0.039 (4)0.008 (5)0.005 (4)0.007 (4)
C42A0.042 (3)0.074 (6)0.038 (3)0.000 (4)0.005 (3)0.001 (3)
C52A0.053 (4)0.086 (7)0.038 (3)0.014 (4)0.009 (3)0.009 (4)
O52A0.055 (5)0.072 (7)0.063 (6)0.003 (5)0.017 (4)0.017 (5)
C62A0.101 (8)0.087 (8)0.050 (5)0.023 (7)0.038 (5)0.019 (5)
O62A0.084 (11)0.33 (5)0.087 (11)0.06 (2)0.042 (10)0.09 (2)
O42A0.039 (4)0.055 (5)0.055 (5)0.007 (4)0.006 (3)0.004 (4)
C13A0.051 (4)0.062 (5)0.042 (4)0.007 (4)0.003 (3)0.006 (3)
C23A0.040 (3)0.070 (5)0.035 (3)0.002 (3)0.002 (2)0.010 (3)
O23A0.054 (5)0.076 (9)0.034 (4)0.004 (5)0.000 (3)0.012 (5)
C33A0.041 (3)0.050 (4)0.041 (3)0.002 (3)0.003 (2)0.001 (3)
O33A0.049 (5)0.059 (6)0.044 (5)0.006 (4)0.003 (3)0.009 (4)
C43A0.040 (3)0.076 (6)0.032 (3)0.002 (3)0.003 (2)0.002 (3)
C53A0.048 (4)0.061 (5)0.034 (3)0.008 (3)0.009 (3)0.005 (3)
O53A0.043 (4)0.077 (6)0.033 (4)0.001 (4)0.002 (3)0.004 (4)
C63A0.071 (5)0.084 (7)0.036 (4)0.013 (5)0.000 (3)0.020 (4)
O63A0.072 (7)0.087 (9)0.078 (8)0.005 (7)0.010 (6)0.021 (7)
O43A0.037 (3)0.048 (5)0.042 (4)0.001 (3)0.007 (3)0.000 (3)
C14A0.036 (3)0.051 (4)0.034 (3)0.002 (3)0.005 (2)0.003 (3)
C24A0.043 (3)0.057 (5)0.038 (3)0.004 (3)0.004 (3)0.002 (3)
O24A0.053 (5)0.059 (6)0.033 (4)0.003 (4)0.005 (3)0.002 (4)
C34A0.038 (3)0.054 (4)0.033 (3)0.006 (3)0.007 (2)0.002 (3)
O34A0.044 (4)0.075 (7)0.043 (4)0.008 (4)0.015 (3)0.000 (4)
C44A0.042 (3)0.059 (5)0.030 (3)0.003 (3)0.004 (2)0.001 (3)
C54A0.042 (3)0.061 (5)0.031 (3)0.014 (3)0.005 (2)0.006 (3)
O54A0.041 (4)0.049 (5)0.048 (4)0.004 (3)0.005 (3)0.001 (4)
C64A0.051 (4)0.053 (4)0.036 (3)0.001 (3)0.002 (3)0.004 (3)
O64A0.050 (4)0.061 (6)0.033 (3)0.000 (4)0.003 (3)0.001 (4)
O44A0.035 (4)0.060 (5)0.053 (4)0.002 (4)0.002 (3)0.009 (4)
C15A0.035 (3)0.070 (5)0.034 (3)0.003 (3)0.003 (2)0.009 (3)
C25A0.038 (3)0.058 (5)0.041 (3)0.002 (3)0.008 (2)0.000 (3)
O25A0.044 (4)0.066 (6)0.035 (4)0.003 (4)0.005 (3)0.006 (4)
C35A0.038 (3)0.055 (4)0.036 (3)0.002 (3)0.003 (2)0.003 (3)
O35A0.040 (4)0.054 (6)0.049 (5)0.007 (4)0.007 (3)0.009 (4)
C45A0.036 (3)0.058 (4)0.030 (3)0.001 (3)0.005 (2)0.002 (3)
C55A0.041 (3)0.063 (5)0.028 (3)0.004 (3)0.004 (2)0.001 (3)
C65A0.038 (3)0.060 (5)0.044 (3)0.000 (3)0.007 (3)0.003 (3)
O65A0.036 (4)0.064 (6)0.043 (4)0.003 (4)0.002 (3)0.005 (4)
O45A0.039 (4)0.049 (5)0.048 (4)0.006 (3)0.005 (3)0.005 (4)
C16A0.051 (4)0.052 (4)0.031 (3)0.008 (3)0.007 (3)0.006 (3)
C26A0.043 (3)0.054 (4)0.038 (3)0.007 (3)0.004 (3)0.007 (3)
O26A0.038 (4)0.067 (7)0.042 (4)0.007 (4)0.005 (3)0.000 (4)
C36A0.041 (3)0.052 (4)0.038 (3)0.006 (3)0.006 (2)0.005 (3)
O36A0.047 (4)0.066 (6)0.042 (4)0.006 (4)0.007 (3)0.009 (4)
C46A0.045 (4)0.056 (5)0.042 (3)0.016 (3)0.006 (3)0.000 (3)
C56A0.051 (4)0.082 (6)0.040 (4)0.020 (4)0.012 (3)0.012 (4)
O56A0.063 (5)0.066 (6)0.039 (4)0.015 (5)0.003 (4)0.005 (4)
C66A0.075 (6)0.084 (7)0.045 (4)0.014 (6)0.013 (4)0.004 (5)
O66A0.065 (6)0.078 (8)0.061 (6)0.015 (6)0.007 (5)0.005 (5)
O46A0.051 (4)0.044 (5)0.047 (4)0.006 (4)0.003 (3)0.002 (4)
C11B0.053 (4)0.057 (5)0.031 (3)0.003 (3)0.007 (3)0.000 (3)
C21B0.041 (3)0.060 (5)0.042 (3)0.006 (3)0.005 (3)0.002 (3)
O21B0.055 (5)0.051 (6)0.048 (4)0.003 (4)0.013 (4)0.003 (4)
C31B0.041 (3)0.058 (5)0.038 (3)0.009 (3)0.004 (2)0.001 (3)
O31B0.050 (5)0.055 (5)0.046 (4)0.005 (4)0.004 (4)0.002 (4)
C41B0.046 (4)0.056 (5)0.041 (3)0.009 (3)0.006 (3)0.005 (3)
C51B0.045 (3)0.054 (4)0.039 (3)0.008 (3)0.005 (3)0.005 (3)
O51B0.047 (4)0.051 (5)0.042 (4)0.011 (4)0.004 (3)0.001 (4)
C61B0.041 (3)0.063 (5)0.046 (4)0.009 (3)0.009 (3)0.004 (4)
O61B0.051 (4)0.054 (5)0.045 (4)0.013 (4)0.009 (3)0.001 (4)
O41B0.047 (4)0.052 (5)0.050 (4)0.005 (4)0.002 (3)0.006 (4)
C12B0.047 (3)0.062 (5)0.034 (3)0.006 (3)0.005 (3)0.006 (3)
C22B0.046 (3)0.043 (4)0.044 (3)0.000 (3)0.008 (3)0.000 (3)
O22B0.045 (4)0.060 (6)0.048 (4)0.010 (4)0.009 (4)0.001 (4)
C32B0.047 (3)0.047 (4)0.038 (3)0.000 (3)0.007 (3)0.003 (3)
O32B0.049 (4)0.052 (5)0.040 (4)0.002 (4)0.005 (3)0.002 (4)
C42B0.045 (3)0.044 (4)0.036 (3)0.003 (3)0.004 (2)0.007 (3)
C52B0.044 (3)0.059 (5)0.035 (3)0.005 (3)0.006 (3)0.005 (3)
O52B0.053 (4)0.050 (5)0.044 (4)0.010 (4)0.009 (3)0.006 (4)
C62B0.050 (4)0.076 (6)0.034 (3)0.022 (4)0.009 (3)0.005 (3)
O62B0.064 (6)0.112 (11)0.037 (4)0.015 (6)0.001 (4)0.007 (6)
O42B0.041 (4)0.051 (5)0.039 (4)0.001 (3)0.002 (3)0.004 (3)
C13B0.041 (3)0.054 (4)0.032 (3)0.001 (3)0.001 (2)0.002 (3)
C23B0.040 (3)0.041 (4)0.036 (3)0.004 (3)0.003 (2)0.001 (3)
O23B0.053 (5)0.057 (5)0.030 (3)0.005 (4)0.005 (3)0.002 (3)
C33B0.045 (3)0.044 (4)0.032 (3)0.001 (3)0.002 (2)0.002 (3)
O33B0.053 (4)0.054 (5)0.033 (4)0.008 (4)0.002 (3)0.006 (4)
C43B0.045 (3)0.038 (3)0.034 (3)0.003 (3)0.005 (2)0.001 (3)
C53B0.038 (3)0.046 (4)0.032 (3)0.001 (3)0.003 (2)0.000 (3)
O53B0.036 (3)0.042 (4)0.042 (4)0.003 (3)0.004 (3)0.001 (3)
C63B0.047 (4)0.048 (4)0.038 (3)0.004 (3)0.006 (3)0.007 (3)
O63B0.049 (4)0.051 (5)0.042 (4)0.008 (4)0.010 (3)0.002 (4)
O43B0.037 (3)0.044 (4)0.051 (4)0.005 (3)0.004 (3)0.003 (4)
C14B0.040 (3)0.048 (4)0.037 (3)0.007 (3)0.010 (2)0.003 (3)
C24B0.038 (3)0.051 (4)0.034 (3)0.000 (3)0.004 (2)0.000 (3)
O24B0.043 (4)0.069 (7)0.035 (4)0.005 (4)0.003 (3)0.000 (4)
C34B0.039 (3)0.054 (4)0.029 (3)0.002 (3)0.007 (2)0.000 (3)
O34B0.046 (4)0.059 (5)0.033 (4)0.006 (4)0.004 (3)0.003 (3)
C44B0.047 (3)0.049 (4)0.033 (3)0.001 (3)0.005 (2)0.003 (3)
C54B0.045 (3)0.054 (4)0.027 (3)0.002 (3)0.001 (2)0.001 (3)
O54B0.046 (4)0.054 (5)0.043 (4)0.000 (4)0.000 (3)0.011 (4)
C64B0.049 (4)0.058 (5)0.034 (3)0.004 (3)0.003 (3)0.011 (3)
O64B0.065 (6)0.053 (5)0.050 (5)0.004 (5)0.009 (4)0.002 (4)
O44B0.047 (4)0.051 (5)0.040 (4)0.006 (4)0.001 (3)0.002 (3)
C15B0.040 (3)0.065 (5)0.045 (4)0.002 (3)0.002 (3)0.004 (3)
C25B0.050 (4)0.049 (4)0.037 (3)0.001 (3)0.006 (3)0.001 (3)
O25B0.039 (4)0.066 (6)0.039 (4)0.006 (4)0.001 (3)0.003 (4)
C35B0.048 (4)0.055 (4)0.033 (3)0.001 (3)0.005 (2)0.003 (3)
O35B0.045 (4)0.067 (7)0.042 (4)0.001 (4)0.008 (3)0.001 (4)
C45B0.046 (3)0.055 (4)0.034 (3)0.000 (3)0.006 (3)0.004 (3)
C55B0.045 (3)0.060 (5)0.035 (3)0.002 (3)0.004 (3)0.005 (3)
O55B0.041 (4)0.053 (5)0.041 (4)0.002 (3)0.001 (3)0.000 (4)
C65B0.089 (6)0.081 (7)0.030 (3)0.024 (5)0.004 (4)0.002 (4)
O65B0.088 (8)0.068 (7)0.052 (5)0.008 (6)0.013 (5)0.011 (5)
O45B0.034 (3)0.052 (5)0.047 (4)0.001 (3)0.004 (3)0.001 (4)
C16B0.043 (4)0.072 (6)0.046 (4)0.009 (4)0.010 (3)0.004 (4)
C26B0.049 (4)0.059 (5)0.053 (4)0.007 (4)0.007 (3)0.005 (4)
O26B0.050 (5)0.070 (7)0.059 (5)0.003 (6)0.012 (4)0.006 (5)
C36B0.051 (4)0.050 (4)0.041 (3)0.003 (3)0.001 (3)0.001 (3)
O36B0.083 (7)0.060 (6)0.048 (5)0.014 (6)0.016 (5)0.009 (5)
C46B0.051 (4)0.063 (5)0.039 (3)0.004 (4)0.004 (3)0.003 (3)
C56B0.066 (5)0.057 (5)0.038 (3)0.006 (4)0.008 (3)0.001 (3)
O56B0.066 (6)0.052 (5)0.055 (5)0.001 (4)0.011 (4)0.001 (4)
O46B0.051 (4)0.061 (6)0.039 (4)0.003 (4)0.002 (3)0.002 (4)
OW10.063 (6)0.060 (6)0.056 (5)0.000 (5)0.013 (4)0.016 (5)
OW20.074 (7)0.083 (9)0.066 (7)0.004 (6)0.002 (5)0.000 (6)
OW30.074 (7)0.108 (10)0.049 (5)0.035 (7)0.013 (5)0.002 (6)
OW50.055 (5)0.060 (6)0.051 (5)0.001 (4)0.002 (4)0.004 (4)
OW70.061 (6)0.085 (9)0.069 (7)0.007 (6)0.000 (5)0.001 (6)
OW80.052 (6)0.063 (7)0.142 (13)0.004 (5)0.013 (7)0.013 (8)
OW140.049 (4)0.062 (6)0.061 (5)0.002 (4)0.012 (4)0.004 (5)
OW150.060 (6)0.087 (9)0.083 (8)0.009 (6)0.015 (5)0.003 (7)
OW170.117 (13)0.115 (14)0.063 (7)0.053 (12)0.004 (7)0.010 (8)
OW200.077 (9)0.173 (19)0.061 (7)0.061 (11)0.003 (6)0.028 (9)
OW220.134 (17)0.110 (15)0.18 (2)0.068 (14)0.078 (18)0.096 (17)
C20.052 (6)0.106 (12)0.074 (8)0.001 (7)0.000 (5)0.015 (8)
C30.066 (7)0.059 (7)0.078 (8)0.011 (6)0.004 (6)0.001 (6)
C40.059 (6)0.081 (10)0.078 (8)0.010 (6)0.002 (5)0.014 (7)
C50.082 (9)0.077 (10)0.068 (7)0.022 (7)0.004 (6)0.008 (7)
C60.057 (7)0.078 (9)0.099 (10)0.012 (6)0.002 (6)0.007 (8)
C70.056 (6)0.096 (11)0.078 (8)0.007 (7)0.004 (6)0.017 (8)
C80.048 (5)0.071 (8)0.079 (7)0.016 (5)0.000 (5)0.013 (6)
C90.046 (5)0.063 (7)0.076 (7)0.007 (5)0.003 (5)0.003 (6)
C100.048 (5)0.079 (9)0.076 (7)0.013 (5)0.003 (5)0.017 (6)
C110.055 (7)0.120 (15)0.085 (10)0.018 (8)0.002 (6)0.005 (9)
Geometric parameters (Å, º) top
C11A—O46A1.421 (13)O23B—HB230.86 (4)
C11A—O51A1.424 (11)C33B—O33B1.441 (11)
C11A—C21A1.518 (11)C33B—C43B1.521 (10)
C11A—H11A1.09 (2)C33B—H33B1.099 (17)
C21A—O21A1.422 (12)O33B—H33O1.02 (5)
C21A—C31A1.527 (12)O33B—HB330.96 (4)
C21A—H21A1.06 (2)C43B—O43B1.446 (11)
O21A—HO210.90 (4)C43B—C53B1.539 (9)
O21A—HA210.87 (5)C43B—H43B1.088 (19)
C31A—O31A1.421 (12)C53B—O53B1.451 (11)
C31A—C41A1.520 (10)C53B—C63B1.540 (10)
C31A—H31A1.08 (2)C53B—H53B1.086 (15)
O31A—HO310.97 (4)C63B—O63B1.409 (12)
O31A—HA310.90 (5)C63B—H63B1.130 (18)
C41A—O41A1.453 (13)C63B—HB631.089 (19)
C41A—C51A1.522 (11)O63B—H63O0.95 (4)
C41A—H41A1.07 (2)O63B—H63X1.00 (6)
C51A—O51A1.448 (12)O43B—C14B1.395 (13)
C51A—C61A1.525 (10)C14B—O54B1.419 (11)
C51A—H51A1.09 (2)C14B—C24B1.536 (9)
C61A—O61A1.423 (16)C14B—H14B1.101 (16)
C61A—H61A1.10 (2)C24B—O24B1.423 (11)
C61A—HA611.07 (3)C24B—C34B1.540 (9)
O61A—HO610.95 (3)C24B—H24B1.10 (2)
O41A—C12A1.388 (13)O24B—H24O0.88 (5)
C12A—O52A1.442 (16)O24B—HB240.83 (6)
C12A—C22A1.515 (13)C34B—O34B1.436 (11)
C12A—H12A1.05 (3)C34B—C44B1.508 (9)
C22A—O22A1.421 (16)C34B—H34B1.10 (2)
C22A—C32A1.519 (14)O34B—H34O0.97 (2)
C22A—H22A1.11 (2)O34B—HB340.89 (12)
O22A—HO220.79 (9)C44B—O44B1.442 (12)
O22A—HA220.81 (7)C44B—C54B1.543 (10)
C32A—O32A1.447 (12)C44B—H44B1.105 (19)
C32A—C42A1.531 (12)C54B—O54B1.431 (11)
C32A—H32A1.093 (17)C54B—C64B1.526 (9)
O32A—HO321.01 (6)C54B—H54B1.10 (2)
O32A—HA320.96 (3)C64B—O64B1.422 (15)
C42A—O42A1.427 (15)C64B—H64B1.07 (2)
C42A—C52A1.534 (11)C64B—HB641.10 (2)
C42A—H42A1.12 (2)O64B—H64O0.86 (3)
C52A—O52A1.431 (18)O44B—C15B1.419 (12)
C52A—C62A1.518 (12)C15B—O55B1.425 (12)
C52A—H52A1.08 (2)C15B—C25B1.527 (10)
C62A—O62A1.40 (2)C15B—H15B1.07 (2)
C62A—HA621.1303C25B—O25B1.420 (11)
C62A—H62A1.1303C25B—C35B1.535 (12)
O62A—HO620.95 (2)C25B—H25B1.10 (2)
O42A—C13A1.438 (13)O25B—H25O0.97 (2)
C13A—O53A1.415 (12)O25B—HB251.04 (8)
C13A—C23A1.526 (12)C35B—O35B1.440 (11)
C13A—H13A1.10 (2)C35B—C45B1.537 (10)
C23A—O23A1.436 (12)C35B—H35B1.103 (18)
C23A—C33A1.519 (10)O35B—H35O0.91 (5)
C23A—H23A1.09 (2)O35B—HB350.91 (4)
O23A—HO230.86 (5)C45B—O45B1.412 (13)
O23A—HA230.78 (7)C45B—C55B1.543 (10)
C33A—O33A1.430 (12)C45B—H45B1.069 (19)
C33A—C43A1.524 (10)C55B—O55B1.446 (14)
C33A—H33A1.077 (19)C55B—C65B1.509 (10)
O33A—HO330.93 (4)C55B—H55B1.06 (2)
O33A—HA330.87 (6)C65B—O65B1.416 (19)
C43A—O43A1.434 (10)C65B—H65B1.10 (3)
C43A—C53A1.527 (11)C65B—HB651.09 (3)
C43A—H43A1.10 (2)O65B—H65O0.96 (2)
C53A—O53A1.440 (11)O45B—C16B1.436 (10)
C53A—C63A1.539 (10)C16B—O56B1.436 (15)
C53A—H53A1.06 (2)C16B—C26B1.534 (13)
C63A—O63A1.42 (2)C16B—H16B1.08 (2)
C63A—H63A1.08 (3)C26B—O26B1.453 (15)
C63A—HA630.96 (3)C26B—C36B1.521 (12)
O63A—HO630.95 (2)C26B—H26B1.12 (3)
O43A—C14A1.423 (12)O26B—H26O0.89 (5)
C14A—O54A1.414 (11)O26B—HB260.78 (9)
C14A—C24A1.524 (10)C36B—O36B1.433 (13)
C14A—H14A1.079 (19)C36B—C46B1.543 (12)
C24A—O24A1.421 (11)C36B—H36B1.108 (18)
C24A—C34A1.540 (11)O36B—H36O0.91 (6)
C24A—H24A1.05 (2)O36B—HB360.88 (6)
O24A—HO240.88 (5)C46B—O46B1.429 (14)
O24A—HA240.91 (5)C46B—C56B1.543 (11)
C34A—O34A1.437 (11)C46B—H46B1.11 (2)
C34A—C44A1.522 (9)C56B—O56B1.429 (15)
C34A—H34A1.110 (19)C56B—C66B1.528 (17)
O34A—HO340.96 (3)C56B—CB661.575 (19)
O34A—HA340.86 (10)C56B—H56B1.07 (2)
C44A—O44A1.430 (13)C66B—O66B1.47 (3)
C44A—C54A1.530 (9)C66B—H66B1.1934
C44A—H44A1.09 (2)C66B—HB661.1934
C54A—O54A1.435 (12)O66B—H66O0.83 (8)
C54A—C64A1.514 (10)CB66—OB661.34 (4)
C54A—H54A1.05 (2)CB66—HC661.1042
C64A—O64A1.437 (13)CB66—H66C1.1042
C64A—H64A1.07 (2)OW1—HW10.946 (18)
C64A—HA641.106 (18)OW1—H1W0.925 (18)
O64A—HO640.95 (3)OW1—HX10.948 (19)
O44A—C15A1.419 (10)OW2—HW20.94 (2)
C15A—O55A1.391 (12)OW2—H2W0.94 (2)
C15A—C25A1.539 (10)OW2—HX20.95 (2)
C15A—H15A1.13 (2)OW3—HW30.944 (18)
C25A—O25A1.445 (12)OW3—H3W0.931 (19)
C25A—C35A1.521 (12)OW3—HX30.93 (2)
C25A—H25A1.091 (16)OW4—HW40.95 (2)
O25A—HO250.87 (5)OW4—H4W0.95 (2)
O25A—HA250.77 (9)O4W—HX40.95 (2)
C35A—O35A1.440 (11)OW5—HW50.953 (18)
C35A—C45A1.520 (10)OW5—H5W0.934 (18)
C35A—H35A1.105 (16)OW5—HX50.966 (19)
O35A—HO350.98 (4)OW6—HW60.96 (2)
O35A—HA350.85 (5)OW6—H6W0.96 (2)
C45A—O45A1.404 (12)OW7—HW70.943 (19)
C45A—C55A1.556 (10)OW7—H7W0.938 (19)
C45A—H45A1.101 (17)OW7—HX70.95 (2)
C55A—O55A1.468 (13)OW8—HW80.926 (19)
C55A—C65A1.535 (10)OW10—HW100.94 (2)
C55A—H55A1.094 (17)OW10—H10W0.94 (2)
C65A—O65A1.425 (11)O10W—HW101.40 (6)
C65A—H65A1.103 (19)O10W—H10W1.41 (6)
C65A—HA651.04 (2)OW9—HW90.96 (2)
O65A—HO650.95 (5)OW9—H9W0.95 (2)
O65A—HX650.88 (5)OW11—HW110.98 (2)
O45A—C16A1.432 (13)OW11—H11W0.96 (2)
C16A—O56A1.426 (12)O11W—HW110.92 (6)
C16A—C26A1.527 (10)O11W—HX110.96 (2)
C16A—H16A1.11 (2)OW12—HW120.95 (2)
C26A—O26A1.444 (12)OW13—HW130.939 (19)
C26A—C36A1.531 (10)OW13—H13W0.94 (2)
C26A—H26A1.113 (19)OW14—HW140.969 (19)
O26A—HO260.88 (6)OW14—H14W0.96 (2)
O26A—HA260.94 (4)OW14—HX140.96 (2)
C36A—O36A1.423 (12)OW14—H14X0.949 (19)
C36A—C46A1.545 (10)OW15—HW150.941 (19)
C36A—H36A1.06 (2)OW15—H15W0.963 (19)
O36A—HO360.90 (5)OW15—HX150.97 (2)
O36A—HA360.93 (4)OW16—HW160.95 (2)
C46A—O46A1.434 (12)OW16—H16W0.95 (2)
C46A—C56A1.539 (12)OW17—HW170.952 (19)
C46A—H46A1.09 (2)OW17—H17W0.96 (2)
C56A—O56A1.437 (13)OW17—HX170.97 (2)
C56A—C66A1.519 (13)OW18—HW180.96 (2)
C56A—H56A1.07 (3)OW18—H18W0.95 (2)
C66A—O66A1.446 (18)OW18—HX180.95 (2)
C66A—H66A1.13 (3)O19W—HW190.95 (2)
C66A—HA660.83 (8)O19W—HX190.96 (2)
O66A—HO660.94 (2)O19W—H19W0.90 (5)
C11B—O51B1.411 (12)O19W—HY190.98 (6)
C11B—O46B1.420 (14)OW19—HW91.40 (5)
C11B—C21B1.532 (10)OW19—HW191.36 (4)
C11B—H11B1.114 (19)OW19—H19W0.97 (2)
C21B—O21B1.426 (12)OW19—HY190.95 (2)
C21B—C31B1.527 (10)OW20—HW200.947 (19)
C21B—H21B1.06 (2)OW20—H20W0.926 (19)
O21B—H21O0.98 (6)OW20—HX200.915 (19)
O21B—HB210.89 (7)OW22—HW220.94 (2)
C31B—O31B1.436 (12)OW23—HW230.96 (2)
C31B—C41B1.549 (11)OW23—H23X1.31 (7)
C31B—H31B1.07 (2)O23W—HX230.94 (2)
O31B—H31O1.00 (6)O23W—H23X0.95 (2)
O31B—HB310.94 (3)OW24—HW240.94 (2)
C41B—O41B1.452 (12)OW24—H24W0.94 (2)
C41B—C51B1.543 (11)OW24—HX240.95 (2)
C41B—H41B1.08 (3)OW25—HW250.94 (2)
C51B—O51B1.426 (11)OW25—H25W0.93 (2)
C51B—C61B1.518 (11)O25W—H25W1.08 (7)
C51B—H51B1.10 (2)O25W—HX250.96 (2)
C61B—O61B1.444 (14)O1—C11.457 (11)
C61B—H61B1.10 (2)O1—HO10.960 (8)
C61B—HB611.100 (19)C1—C21.47 (3)
O61B—H61O0.959 (19)C1—H1C11.083 (11)
O41B—C12B1.405 (13)C1—H2C11.078 (11)
C12B—O52B1.421 (11)C2—C31.50 (2)
C12B—C22B1.516 (10)C2—H1C21.02 (7)
C12B—H12B1.08 (2)C2—H2C21.18 (7)
C22B—O22B1.452 (11)C3—C41.52 (2)
C22B—C32B1.539 (11)C3—H1C31.10 (6)
C22B—H22B1.081 (18)C3—H2C31.06 (4)
O22B—H22O0.96 (4)C4—C51.52 (2)
O22B—HB220.90 (9)C4—H1C41.05 (5)
C32B—O32B1.427 (11)C4—H2C41.02 (6)
C32B—C42B1.519 (10)C5—C61.54 (2)
C32B—H32B1.085 (18)C5—H1C51.02 (6)
O32B—H32O0.87 (6)C5—H2C51.08 (5)
O32B—HB320.88 (5)C6—C71.56 (2)
C42B—O42B1.428 (13)C6—H1C61.03 (5)
C42B—C52B1.547 (9)C6—H2C61.13 (6)
C42B—H42B1.102 (18)C7—C81.54 (2)
C52B—O52B1.449 (13)C7—H1C71.09 (4)
C52B—C62B1.518 (10)C7—H2C71.15 (5)
C52B—H52B1.089 (19)C8—C91.520 (18)
C62B—O62B1.445 (12)C8—H1C81.08 (4)
C62B—H62B1.08 (2)C8—H2C81.02 (5)
C62B—HB620.99 (3)C9—C101.501 (19)
O62B—H62O0.95 (2)C9—H1C91.10 (4)
O42B—C13B1.428 (11)C9—H2C91.12 (4)
C13B—O53B1.404 (11)C10—C111.49 (2)
C13B—C23B1.518 (10)C10—H10C1.13 (3)
C13B—H13B1.106 (18)C10—H20C1.06 (5)
C23B—O23B1.438 (11)C11—H11C1.14 (5)
C23B—C33B1.519 (10)C11—H21C1.10 (8)
C23B—H23B1.105 (16)C11—H31C0.96 (6)
O23B—H23O0.88 (5)
O46A—C11A—O51A110.0 (8)H32O—O32B—HB32115 (4)
O46A—C11A—C21A107.5 (7)O42B—C42B—C32B107.7 (6)
O51A—C11A—C21A109.6 (7)O42B—C42B—C52B108.8 (7)
O46A—C11A—H11A111.5 (12)C32B—C42B—C52B110.5 (6)
O51A—C11A—H11A107.2 (11)O42B—C42B—H42B111.3 (11)
C21A—C11A—H11A111.2 (12)C32B—C42B—H42B107.9 (11)
O21A—C21A—C11A109.5 (7)C52B—C42B—H42B110.6 (10)
O21A—C21A—C31A110.3 (8)O52B—C52B—C62B106.0 (7)
C11A—C21A—C31A109.5 (7)O52B—C52B—C42B110.6 (7)
O21A—C21A—H21A108.8 (12)C62B—C52B—C42B111.1 (6)
C11A—C21A—H21A108.5 (11)O52B—C52B—H52B110.4 (11)
C31A—C21A—H21A110.2 (11)C62B—C52B—H52B110.1 (11)
C21A—O21A—HO21113 (2)C42B—C52B—H52B108.6 (11)
C21A—O21A—HA21115 (2)C12B—O52B—C52B112.7 (8)
HO21—O21A—HA21122 (3)O62B—C62B—C52B112.1 (7)
O31A—C31A—C41A109.7 (7)O62B—C62B—H62B112.2 (13)
O31A—C31A—C21A110.7 (8)C52B—C62B—H62B108.4 (13)
C41A—C31A—C21A109.5 (6)O62B—C62B—HB62108.6 (17)
O31A—C31A—H31A109.9 (12)C52B—C62B—HB62107.5 (16)
C41A—C31A—H31A108.3 (11)H62B—C62B—HB62108 (2)
C21A—C31A—H31A108.7 (11)C62B—O62B—H62O108 (2)
C31A—O31A—HO31114 (2)C13B—O42B—C42B118.9 (8)
C31A—O31A—HA31115 (3)O53B—C13B—O42B111.2 (7)
HO31—O31A—HA31117 (4)O53B—C13B—C23B110.7 (7)
O41A—C41A—C31A107.4 (7)O42B—C13B—C23B107.8 (6)
O41A—C41A—C51A107.6 (8)O53B—C13B—H13B106.4 (10)
C31A—C41A—C51A112.2 (6)O42B—C13B—H13B111.3 (11)
O41A—C41A—H41A111.0 (13)C23B—C13B—H13B109.4 (10)
C31A—C41A—H41A108.8 (12)O23B—C23B—C33B112.1 (6)
C51A—C41A—H41A109.7 (12)O23B—C23B—C13B110.9 (7)
O51A—C51A—C41A112.1 (7)C33B—C23B—C13B109.1 (6)
O51A—C51A—C61A107.0 (7)O23B—C23B—H23B108.0 (10)
C41A—C51A—C61A113.9 (7)C33B—C23B—H23B108.3 (10)
O51A—C51A—H51A107.7 (12)C13B—C23B—H23B108.3 (9)
C41A—C51A—H51A109.2 (12)C23B—O23B—H23O113 (2)
C61A—C51A—H51A106.6 (12)C23B—O23B—HB23116 (2)
C11A—O51A—C51A113.7 (8)H23O—O23B—HB23123 (3)
O61A—C61A—C51A111.2 (8)O33B—C33B—C23B111.3 (6)
O61A—C61A—H61A109.0 (15)O33B—C33B—C43B109.3 (7)
C51A—C61A—H61A109.1 (13)C23B—C33B—C43B110.0 (6)
O61A—C61A—HA61109.0 (16)O33B—C33B—H33B110.8 (11)
C51A—C61A—HA61108.6 (14)C23B—C33B—H33B107.5 (11)
H61A—C61A—HA61109.9 (19)C43B—C33B—H33B108.0 (10)
C61A—O61A—HO61111.4 (17)C33B—O33B—H33O109 (2)
C12A—O41A—C41A117.6 (10)C33B—O33B—HB33106 (2)
O41A—C12A—O52A109.7 (10)H33O—O33B—HB33112 (3)
O41A—C12A—C22A107.7 (8)O43B—C43B—C33B106.8 (6)
O52A—C12A—C22A107.9 (9)O43B—C43B—C53B107.2 (6)
O41A—C12A—H12A115.1 (16)C33B—C43B—C53B111.9 (6)
O52A—C12A—H12A105.1 (15)O43B—C43B—H43B110.8 (12)
C22A—C12A—H12A111.2 (15)C33B—C43B—H43B109.8 (11)
O22A—C22A—C32A110.9 (9)C53B—C43B—H43B110.2 (11)
O22A—C22A—C12A111.0 (10)O53B—C53B—C63B106.8 (6)
C32A—C22A—C12A110.3 (8)O53B—C53B—C43B111.7 (6)
O22A—C22A—H22A106.5 (14)C63B—C53B—C43B111.6 (6)
C32A—C22A—H22A108.1 (14)O53B—C53B—H53B109.7 (10)
C12A—C22A—H22A109.9 (13)C63B—C53B—H53B109.3 (9)
C22A—O22A—HO22120 (5)C43B—C53B—H53B107.7 (9)
C22A—O22A—HA22113 (4)C13B—O53B—C53B112.8 (7)
HO22—O22A—HA22119 (6)O63B—C63B—C53B111.9 (6)
O32A—C32A—C22A111.2 (8)O63B—C63B—H63B110.9 (11)
O32A—C32A—C42A107.3 (8)C53B—C63B—H63B107.3 (11)
C22A—C32A—C42A111.9 (7)O63B—C63B—HB63112.7 (12)
O32A—C32A—H32A110.2 (11)C53B—C63B—HB63107.8 (11)
C22A—C32A—H32A107.3 (11)H63B—C63B—HB63106.0 (14)
C42A—C32A—H32A109.0 (11)C63B—O63B—H63O108 (2)
C32A—O32A—HO32112 (2)C63B—O63B—H63X117 (3)
C32A—O32A—HA32115 (2)H63O—O63B—H63X107 (4)
HO32—O32A—HA32107 (3)C14B—O43B—C43B120.5 (7)
O42A—C42A—C52A108.9 (8)O43B—C14B—O54B110.3 (8)
O42A—C42A—C32A106.3 (7)O43B—C14B—C24B106.5 (7)
C52A—C42A—C32A110.9 (8)O54B—C14B—C24B108.9 (7)
O42A—C42A—H42A110.8 (14)O43B—C14B—H14B113.0 (11)
C52A—C42A—H42A110.9 (12)O54B—C14B—H14B106.3 (10)
C32A—C42A—H42A109.1 (12)C24B—C14B—H14B111.9 (10)
O52A—C52A—C62A106.6 (9)O24B—C24B—C14B111.3 (7)
O52A—C52A—C42A111.1 (9)O24B—C24B—C34B111.3 (7)
C62A—C52A—C42A109.2 (8)C14B—C24B—C34B108.2 (6)
O52A—C52A—H52A110.2 (14)O24B—C24B—H24B109.0 (11)
C62A—C52A—H52A109.7 (14)C14B—C24B—H24B106.8 (10)
C42A—C52A—H52A109.9 (13)C34B—C24B—H24B110.2 (10)
C52A—O52A—C12A114.2 (9)C24B—O24B—H24O117 (2)
O62A—C62A—C52A113.5 (13)C24B—O24B—HB24111 (3)
O62A—C62A—HA62108.9H24O—O24B—HB24128 (3)
C52A—C62A—HA62108.9O34B—C34B—C44B108.3 (7)
O62A—C62A—H62A108.9O34B—C34B—C24B111.8 (7)
C52A—C62A—H62A108.9C44B—C34B—C24B109.1 (6)
HA62—C62A—H62A107.7O34B—C34B—H34B111.8 (11)
C62A—O62A—HO62103 (4)C44B—C34B—H34B108.0 (10)
C42A—O42A—C13A119.6 (8)C24B—C34B—H34B107.7 (10)
O53A—C13A—O42A109.7 (8)C34B—O34B—H34O110.2 (15)
O53A—C13A—C23A110.2 (8)C34B—O34B—HB34120 (7)
O42A—C13A—C23A105.9 (7)H34O—O34B—HB34113 (7)
O53A—C13A—H13A107.0 (12)O44B—C44B—C34B105.9 (6)
O42A—C13A—H13A110.9 (13)O44B—C44B—C54B108.5 (6)
C23A—C13A—H13A113.3 (12)C34B—C44B—C54B113.1 (6)
O23A—C23A—C33A113.8 (7)O44B—C44B—H44B110.8 (11)
O23A—C23A—C13A109.5 (9)C34B—C44B—H44B108.4 (10)
C33A—C23A—C13A109.2 (6)C54B—C44B—H44B110.0 (10)
O23A—C23A—H23A105.2 (13)O54B—C54B—C64B108.1 (7)
C33A—C23A—H23A110.0 (13)O54B—C54B—C44B110.9 (6)
C13A—C23A—H23A108.9 (12)C64B—C54B—C44B111.7 (6)
C23A—O23A—HO23115 (2)O54B—C54B—H54B110.1 (11)
C23A—O23A—HA23100 (4)C64B—C54B—H54B108.7 (10)
HO23—O23A—HA23144 (4)C44B—C54B—H54B107.3 (11)
O33A—C33A—C23A110.6 (7)C14B—O54B—C54B114.5 (7)
O33A—C33A—C43A109.7 (8)O64B—C64B—C54B112.2 (8)
C23A—C33A—C43A109.0 (6)O64B—C64B—H64B110.6 (13)
O33A—C33A—H33A110.1 (11)C54B—C64B—H64B107.5 (12)
C23A—C33A—H33A111.1 (11)O64B—C64B—HB64110.4 (13)
C43A—C33A—H33A106.4 (11)C54B—C64B—HB64108.3 (11)
C33A—O33A—HO33113 (2)H64B—C64B—HB64107.6 (15)
C33A—O33A—HA33115 (3)C64B—O64B—H64O114.1 (19)
HO33—O33A—HA33110 (4)C15B—O44B—C44B117.7 (8)
O43A—C43A—C33A109.5 (6)O44B—C15B—O55B110.5 (8)
O43A—C43A—C53A109.1 (6)O44B—C15B—C25B107.0 (7)
C33A—C43A—C53A111.3 (7)O55B—C15B—C25B109.7 (7)
O43A—C43A—H43A111.3 (12)O44B—C15B—H15B112.4 (11)
C33A—C43A—H43A108.1 (11)O55B—C15B—H15B105.9 (11)
C53A—C43A—H43A107.6 (11)C25B—C15B—H15B111.4 (12)
O53A—C53A—C43A111.0 (7)O25B—C25B—C15B111.6 (7)
O53A—C53A—C63A108.8 (7)O25B—C25B—C35B111.2 (7)
C43A—C53A—C63A112.3 (8)C15B—C25B—C35B109.5 (7)
O53A—C53A—H53A109.4 (13)O25B—C25B—H25B109.0 (12)
C43A—C53A—H53A107.9 (12)C15B—C25B—H25B109.1 (11)
C63A—C53A—H53A107.3 (12)C35B—C25B—H25B106.4 (11)
C13A—O53A—C53A113.2 (7)C25B—O25B—H25O110.9 (15)
O63A—C63A—C53A112.9 (10)C25B—O25B—HB25108 (4)
O63A—C63A—H63A103.4 (17)H25O—O25B—HB25137 (4)
C53A—C63A—H63A108.2 (16)O35B—C35B—C45B108.9 (7)
O63A—C63A—HA63112.0 (19)O35B—C35B—C25B110.4 (7)
C53A—C63A—HA63107.4 (17)C45B—C35B—C25B108.3 (6)
H63A—C63A—HA63113 (2)O35B—C35B—H35B109.7 (11)
C63A—O63A—HO63121 (6)C45B—C35B—H35B108.6 (11)
C14A—O43A—C43A118.8 (8)C25B—C35B—H35B110.9 (11)
O54A—C14A—O43A111.0 (7)C35B—O35B—H35O112 (2)
O54A—C14A—C24A111.2 (6)C35B—O35B—HB35113 (2)
O43A—C14A—C24A106.8 (6)H35O—O35B—HB35116 (3)
O54A—C14A—H14A106.6 (11)O45B—C45B—C35B107.9 (7)
O43A—C14A—H14A111.1 (11)O45B—C45B—C55B108.0 (7)
C24A—C14A—H14A110.1 (11)C35B—C45B—C55B109.2 (6)
O24A—C24A—C14A110.3 (7)O45B—C45B—H45B112.1 (12)
O24A—C24A—C34A109.3 (7)C35B—C45B—H45B109.7 (11)
C14A—C24A—C34A109.0 (6)C55B—C45B—H45B109.9 (11)
O24A—C24A—H24A111.2 (11)O55B—C55B—C65B105.9 (7)
C14A—C24A—H24A109.0 (10)O55B—C55B—C45B110.0 (7)
C34A—C24A—H24A108.0 (11)C65B—C55B—C45B111.4 (7)
C24A—O24A—HO24113 (2)O55B—C55B—H55B114.6 (13)
C24A—O24A—HA24114 (2)C65B—C55B—H55B107.4 (13)
HO24—O24A—HA24112 (3)C45B—C55B—H55B107.6 (12)
O34A—C34A—C44A111.2 (7)C15B—O55B—C55B113.6 (8)
O34A—C34A—C24A108.6 (7)O65B—C65B—C55B110.2 (10)
C44A—C34A—C24A107.9 (6)O65B—C65B—H65B109.9 (17)
O34A—C34A—H34A111.3 (11)C55B—C65B—H65B107.8 (16)
C44A—C34A—H34A109.5 (10)O65B—C65B—HB65110.8 (15)
C24A—C34A—H34A108.3 (10)C55B—C65B—HB65109.2 (14)
C34A—O34A—HO34110.8 (18)H65B—C65B—HB65109 (2)
C34A—O34A—HA34107 (6)C65B—O65B—H65O114 (4)
HO34—O34A—HA34130 (6)C45B—O45B—C16B116.8 (8)
O44A—C44A—C34A106.3 (7)O56B—C16B—O45B110.5 (8)
O44A—C44A—C54A107.3 (7)O56B—C16B—C26B109.0 (9)
C34A—C44A—C54A112.4 (6)O45B—C16B—C26B108.0 (7)
O44A—C44A—H44A108.7 (12)O56B—C16B—H16B106.5 (13)
C34A—C44A—H44A112.0 (11)O45B—C16B—H16B110.8 (14)
C54A—C44A—H44A110.0 (11)C26B—C16B—H16B112.1 (13)
O54A—C54A—C64A107.1 (7)O26B—C26B—C36B111.5 (8)
O54A—C54A—C44A110.8 (7)O26B—C26B—C16B108.7 (9)
C64A—C54A—C44A113.0 (6)C36B—C26B—C16B110.0 (7)
O54A—C54A—H54A107.0 (11)O26B—C26B—H26B108.0 (14)
C64A—C54A—H54A109.0 (11)C36B—C26B—H26B109.3 (15)
C44A—C54A—H54A109.7 (11)C16B—C26B—H26B109.3 (13)
C14A—O54A—C54A113.9 (7)C26B—O26B—H26O108 (3)
O64A—C64A—C54A111.8 (7)C26B—O26B—HB26123 (5)
O64A—C64A—H64A107.1 (12)H26O—O26B—HB2699 (6)
C54A—C64A—H64A109.5 (11)O36B—C36B—C26B110.8 (9)
O64A—C64A—HA64110.1 (12)O36B—C36B—C46B110.1 (9)
C54A—C64A—HA64111.2 (11)C26B—C36B—C46B109.1 (7)
H64A—C64A—HA64106.9 (15)O36B—C36B—H36B109.8 (11)
C64A—O64A—HO64112.1 (14)C26B—C36B—H36B107.5 (11)
C15A—O44A—C44A121.3 (9)C46B—C36B—H36B109.6 (11)
O55A—C15A—O44A112.0 (8)C36B—O36B—H36O114 (3)
O55A—C15A—C25A110.6 (7)C36B—O36B—HB36110 (3)
O44A—C15A—C25A107.3 (6)H36O—O36B—HB36109 (4)
O55A—C15A—H15A106.7 (11)O46B—C46B—C56B108.3 (7)
O44A—C15A—H15A109.8 (12)O46B—C46B—C36B105.4 (7)
C25A—C15A—H15A110.4 (11)C56B—C46B—C36B111.2 (8)
O25A—C25A—C35A110.4 (7)O46B—C46B—H46B109.9 (13)
O25A—C25A—C15A109.6 (7)C56B—C46B—H46B111.4 (12)
C35A—C25A—C15A106.9 (6)C36B—C46B—H46B110.4 (12)
O25A—C25A—H25A110.0 (11)O56B—C56B—C66B99.6 (9)
C35A—C25A—H25A112.0 (11)O56B—C56B—C46B113.3 (8)
C15A—C25A—H25A107.9 (10)C66B—C56B—C46B107.8 (9)
C25A—O25A—HO25109 (2)O56B—C56B—CB66114.6 (10)
C25A—O25A—HA25123 (6)C66B—C56B—CB6619.6 (7)
HO25—O25A—HA25123 (6)C46B—C56B—CB66110.0 (9)
O35A—C35A—C25A109.6 (7)O56B—C56B—H56B110.5 (14)
O35A—C35A—C45A108.6 (7)C66B—C56B—H56B118.2 (14)
C25A—C35A—C45A109.2 (6)C46B—C56B—H56B107.4 (13)
O35A—C35A—H35A111.1 (10)CB66—C56B—H56B100.0 (14)
C25A—C35A—H35A108.1 (11)C56B—O56B—C16B112.8 (8)
C45A—C35A—H35A110.3 (10)O66B—C66B—C56B112.4 (15)
C35A—O35A—HO35112.8 (18)C56B—C66B—H66B109.1
C35A—O35A—HA35115 (3)C56B—C66B—HB66109.1
HO35—O35A—HA35115 (3)C66B—O66B—H66O108 (4)
O45A—C45A—C35A106.3 (6)OB66—CB66—C56B114 (2)
O45A—C45A—C55A106.7 (6)OB66—CB66—HC66108.7
C35A—C45A—C55A111.5 (6)C56B—CB66—HC66108.7
O45A—C45A—H45A114.5 (12)OB66—CB66—H66C108.7
C35A—C45A—H45A109.2 (10)C56B—CB66—H66C108.7
C55A—C45A—H45A108.6 (10)HC66—CB66—H66C107.6
O55A—C55A—C65A107.4 (6)C11B—O46B—C46B119.7 (8)
O55A—C55A—C45A111.8 (6)HW1—OW1—H1W110 (2)
C65A—C55A—C45A111.9 (6)HW1—OW1—HX1106 (2)
O55A—C55A—H55A108.8 (12)H1W—OW1—HX1111 (3)
C65A—C55A—H55A109.0 (11)HW2—OW2—H2W109 (3)
C45A—C55A—H55A108.0 (11)HW2—OW2—HX2108 (3)
C15A—O55A—C55A112.3 (7)H2W—OW2—HX2108 (3)
O65A—C65A—C55A112.3 (7)HW3—OW3—H3W109 (3)
O65A—C65A—H65A110.3 (11)HW3—OW3—HX3110 (3)
C55A—C65A—H65A105.2 (11)H3W—OW3—HX3112 (3)
O65A—C65A—HA65111.0 (12)HW4—OW4—H4W107 (3)
C55A—C65A—HA65107.3 (11)HW5—OW5—H5W108 (2)
H65A—C65A—HA65110.7 (14)HW5—OW5—HX5104 (2)
C65A—O65A—HO65115 (3)H5W—OW5—HX5106 (2)
C65A—O65A—HX65117 (3)HW6—OW6—H6W104 (3)
HO65—O65A—HX65118 (4)HW7—OW7—H7W110 (3)
C45A—O45A—C16A118.3 (7)HW7—OW7—HX7106 (3)
O56A—C16A—O45A111.3 (8)H7W—OW7—HX7107 (3)
O56A—C16A—C26A110.0 (8)HW10—OW10—H10W109 (3)
O45A—C16A—C26A107.2 (6)HW10—O10W—H10W66 (2)
O56A—C16A—H16A105.0 (12)HW9—OW9—H9W106 (3)
O45A—C16A—H16A110.6 (13)HW11—OW11—H11W102 (3)
C26A—C16A—H16A112.8 (12)HW11—O11W—HX11121 (5)
O26A—C26A—C16A109.4 (7)HW13—OW13—H13W110 (3)
O26A—C26A—C36A111.6 (6)HW14—OW14—H14W104 (2)
C16A—C26A—C36A109.1 (6)HW14—OW14—HX14111 (4)
O26A—C26A—H26A109.1 (11)H14W—OW14—HX14114 (4)
C16A—C26A—H26A108.6 (10)HW14—OW14—H14X106 (3)
C36A—C26A—H26A108.9 (11)H14W—OW14—H14X114 (4)
C26A—O26A—HO26110 (3)HX14—OW14—H14X106 (3)
C26A—O26A—HA26109 (2)HW15—OW15—H15W106 (2)
HO26—O26A—HA26137 (3)HW15—OW15—HX15106 (3)
O36A—C36A—C26A110.5 (7)H15W—OW15—HX15103 (2)
O36A—C36A—C46A110.5 (7)HW16—OW16—H16W107 (3)
C26A—C36A—C46A108.1 (6)HW17—OW17—H17W107 (3)
O36A—C36A—H36A110.7 (12)HW17—OW17—HX17103 (3)
C26A—C36A—H36A110.3 (12)H17W—OW17—HX17103 (3)
C46A—C36A—H36A106.5 (11)HW18—OW18—H18W105 (3)
C36A—O36A—HO36115 (3)HW18—OW18—HX18108 (3)
C36A—O36A—HA36115 (2)H18W—OW18—HX18106 (3)
HO36—O36A—HA36118 (3)HW19—O19W—HX19106 (3)
O46A—C46A—C56A108.7 (7)HW19—O19W—H19W108 (4)
O46A—C46A—C36A106.8 (7)HX19—O19W—H19W125 (5)
C56A—C46A—C36A110.0 (7)HW19—O19W—HY1939 (3)
O46A—C46A—H46A111.7 (13)HX19—O19W—HY19126 (5)
C56A—C46A—H46A110.6 (13)H19W—O19W—HY19108 (4)
C36A—C46A—H46A109.0 (12)HW9—OW19—HW19114 (3)
O56A—C56A—C66A107.9 (8)HW9—OW19—H19W122 (4)
O56A—C56A—C46A109.9 (8)HW19—OW19—H19W78 (3)
C66A—C56A—C46A111.8 (8)HW9—OW19—HY19100 (5)
O56A—C56A—H56A112.2 (15)HW19—OW19—HY1926 (3)
C66A—C56A—H56A107.3 (14)H19W—OW19—HY19104 (3)
C46A—C56A—H56A107.9 (13)HW20—OW20—H20W109 (2)
C16A—O56A—C56A112.1 (8)HW20—OW20—HX20113 (3)
O66A—C66A—C56A110.4 (10)H20W—OW20—HX20115 (3)
O66A—C66A—H66A106.6 (16)HW23—OW23—H23X101 (5)
C56A—C66A—H66A111.6 (14)HX23—O23W—H23X107 (3)
O66A—C66A—HA6693 (5)HW24—OW24—H24W110 (3)
C56A—C66A—HA66118 (4)HW24—OW24—HX24109 (3)
H66A—C66A—HA66116 (5)H24W—OW24—HX24108 (3)
C66A—O66A—HO66105 (2)HW25—OW25—H25W111 (3)
C11A—O46A—C46A116.8 (8)H25W—O25W—HX2587 (4)
O51B—C11B—O46B110.1 (8)C1—O1—HO1119.0 (15)
O51B—C11B—C21B111.2 (7)O1—C1—C2115.2 (19)
O46B—C11B—C21B105.7 (7)O1—C1—H1C1119 (4)
O51B—C11B—H11B107.3 (11)C2—C1—H1C1105 (3)
O46B—C11B—H11B110.3 (12)O1—C1—H2C1103 (5)
C21B—C11B—H11B112.3 (11)C2—C1—H2C196 (5)
O21B—C21B—C31B111.6 (7)H1C1—C1—H2C1117 (6)
O21B—C21B—C11B109.8 (7)C3—C2—C1117.8 (15)
C31B—C21B—C11B107.9 (6)C3—C2—H1C2115 (3)
O21B—C21B—H21B110.1 (12)C1—C2—H1C2117 (3)
C31B—C21B—H21B108.8 (12)C3—C2—H2C2109 (3)
C11B—C21B—H21B108.7 (12)C1—C2—H2C2103 (3)
C21B—O21B—H21O113 (3)H1C2—C2—H2C291 (4)
C21B—O21B—HB21114 (3)C2—C3—C4115.0 (13)
H21O—O21B—HB21127 (4)C2—C3—H1C3106 (3)
O31B—C31B—C21B110.7 (7)C4—C3—H1C3105 (3)
O31B—C31B—C41B108.3 (7)C2—C3—H2C3114 (2)
C21B—C31B—C41B109.4 (6)C4—C3—H2C3109 (2)
O31B—C31B—H31B111.9 (11)H1C3—C3—H2C3106 (4)
C21B—C31B—H31B109.4 (11)C5—C4—C3111.5 (13)
C41B—C31B—H31B107.0 (10)C5—C4—H1C4110 (3)
C31B—O31B—H31O115 (3)C3—C4—H1C4107 (3)
C31B—O31B—HB31112 (2)C5—C4—H2C4111 (3)
H31O—O31B—HB31112 (4)C3—C4—H2C4107 (3)
O41B—C41B—C51B108.2 (7)H1C4—C4—H2C4111 (4)
O41B—C41B—C31B105.5 (7)C4—C5—C6115.1 (13)
C51B—C41B—C31B111.1 (7)C4—C5—H1C5110 (3)
O41B—C41B—H41B112.9 (13)C6—C5—H1C5106 (3)
C51B—C41B—H41B111.9 (13)C4—C5—H2C5110 (3)
C31B—C41B—H41B107.1 (13)C6—C5—H2C5102 (3)
O51B—C51B—C61B105.8 (7)H1C5—C5—H2C5112 (4)
O51B—C51B—C41B112.4 (7)C5—C6—C7115.2 (14)
C61B—C51B—C41B113.0 (7)C5—C6—H1C6113 (3)
O51B—C51B—H51B109.2 (12)C7—C6—H1C6110 (3)
C61B—C51B—H51B108.8 (12)C5—C6—H2C6107 (3)
C41B—C51B—H51B107.6 (12)C7—C6—H2C6110 (3)
C11B—O51B—C51B114.4 (7)H1C6—C6—H2C6101 (3)
O61B—C61B—C51B110.9 (7)C6—C7—C8116.0 (13)
O61B—C61B—H61B112.0 (13)C6—C7—H1C7110 (2)
C51B—C61B—H61B107.5 (13)C8—C7—H1C7113 (2)
O61B—C61B—HB61108.7 (13)C6—C7—H2C7108 (2)
C51B—C61B—HB61110.7 (11)C8—C7—H2C7107 (2)
H61B—C61B—HB61106.9 (15)H1C7—C7—H2C7102 (3)
C61B—O61B—H61O109 (2)C9—C8—C7112.3 (11)
C12B—O41B—C41B117.8 (9)C9—C8—H1C8111 (2)
O41B—C12B—O52B110.3 (8)C7—C8—H1C8106 (2)
O41B—C12B—C22B108.2 (7)C9—C8—H2C8112 (2)
O52B—C12B—C22B110.8 (7)C7—C8—H2C8106 (2)
O41B—C12B—H12B110.3 (12)H1C8—C8—H2C8109 (3)
O52B—C12B—H12B104.8 (12)C8—C9—C10114.7 (11)
C22B—C12B—H12B112.5 (12)C8—C9—H1C9109.4 (19)
O22B—C22B—C12B110.5 (7)C10—C9—H1C9110.4 (19)
O22B—C22B—C32B112.2 (7)C8—C9—H2C9110.0 (19)
C12B—C22B—C32B109.4 (7)C10—C9—H2C9110.0 (19)
O22B—C22B—H22B107.1 (11)H1C9—C9—H2C9102 (3)
C12B—C22B—H22B109.1 (11)C11—C10—C9116.0 (13)
C32B—C22B—H22B108.4 (11)C11—C10—H10C109.8 (19)
C22B—O22B—H22O114 (2)C9—C10—H10C109.0 (17)
C22B—O22B—HB22108 (5)C11—C10—H20C108 (2)
H22O—O22B—HB22137 (5)C9—C10—H20C110 (2)
O32B—C32B—C42B111.1 (7)H10C—C10—H20C104 (3)
O32B—C32B—C22B110.2 (7)C10—C11—H11C108 (2)
C42B—C32B—C22B107.4 (6)C10—C11—H21C105 (3)
O32B—C32B—H32B109.3 (11)H11C—C11—H21C110 (4)
C42B—C32B—H32B110.4 (11)C10—C11—H31C118 (3)
C22B—C32B—H32B108.4 (11)H11C—C11—H31C100 (4)
C32B—O32B—H32O117 (3)H21C—C11—H31C116 (5)
C32B—O32B—HB32114 (3)
O46A—C11A—C21A—O21A62.8 (10)O31B—C31B—C41B—O41B70.2 (9)
O51A—C11A—C21A—O21A177.7 (9)C21B—C31B—C41B—O41B169.0 (8)
O46A—C11A—C21A—C31A58.3 (8)O31B—C31B—C41B—C51B172.8 (7)
O51A—C11A—C21A—C31A61.2 (9)C21B—C31B—C41B—C51B52.0 (9)
O21A—C21A—C31A—O31A62.0 (10)O41B—C41B—C51B—O51B164.3 (8)
C11A—C21A—C31A—O31A177.4 (7)C31B—C41B—C51B—O51B48.9 (10)
O21A—C21A—C31A—C41A176.9 (8)O41B—C41B—C51B—C61B76.1 (9)
C11A—C21A—C31A—C41A56.4 (8)C31B—C41B—C51B—C61B168.6 (7)
O31A—C31A—C41A—O41A69.5 (10)O46B—C11B—O51B—C51B56.4 (10)
C21A—C31A—C41A—O41A168.8 (7)C21B—C11B—O51B—C51B60.4 (10)
O31A—C31A—C41A—C51A172.3 (9)C61B—C51B—O51B—C11B177.5 (8)
C21A—C31A—C41A—C51A50.7 (9)C41B—C51B—O51B—C11B53.7 (11)
O41A—C41A—C51A—O51A167.2 (7)O51B—C51B—C61B—O61B60.5 (9)
C31A—C41A—C51A—O51A49.2 (10)C41B—C51B—C61B—O61B62.9 (9)
O41A—C41A—C51A—C61A71.1 (10)C51B—C41B—O41B—C12B111.5 (9)
C31A—C41A—C51A—C61A170.8 (8)C31B—C41B—O41B—C12B129.5 (8)
O46A—C11A—O51A—C51A57.1 (10)C41B—O41B—C12B—O52B116.9 (9)
C21A—C11A—O51A—C51A60.8 (10)C41B—O41B—C12B—C22B121.8 (8)
C41A—C51A—O51A—C11A54.8 (10)O41B—C12B—C22B—O22B63.6 (10)
C61A—C51A—O51A—C11A179.7 (8)O52B—C12B—C22B—O22B175.4 (8)
O51A—C51A—C61A—O61A64.0 (10)O41B—C12B—C22B—C32B60.4 (9)
C41A—C51A—C61A—O61A60.4 (11)O52B—C12B—C22B—C32B60.6 (9)
C31A—C41A—O41A—C12A124.5 (9)O22B—C22B—C32B—O32B57.3 (9)
C51A—C41A—O41A—C12A114.4 (9)C12B—C22B—C32B—O32B179.6 (7)
C41A—O41A—C12A—O52A118.2 (10)O22B—C22B—C32B—C42B178.5 (7)
C41A—O41A—C12A—C22A124.6 (10)C12B—C22B—C32B—C42B58.5 (8)
O41A—C12A—C22A—O22A64.0 (13)O32B—C32B—C42B—O42B64.4 (9)
O52A—C12A—C22A—O22A177.6 (11)C22B—C32B—C42B—O42B175.0 (6)
O41A—C12A—C22A—C32A59.3 (11)O32B—C32B—C42B—C52B176.9 (7)
O52A—C12A—C22A—C32A59.0 (10)C22B—C32B—C42B—C52B56.3 (8)
O22A—C22A—C32A—O32A63.0 (11)O42B—C42B—C52B—O52B173.7 (7)
C12A—C22A—C32A—O32A173.6 (8)C32B—C42B—C52B—O52B55.7 (9)
O22A—C22A—C32A—C42A177.1 (9)O42B—C42B—C52B—C62B68.8 (9)
C12A—C22A—C32A—C42A53.6 (9)C32B—C42B—C52B—C62B173.2 (7)
O32A—C32A—C42A—O42A71.4 (9)O41B—C12B—O52B—C52B59.7 (10)
C22A—C32A—C42A—O42A166.3 (7)C22B—C12B—O52B—C52B60.1 (10)
O32A—C32A—C42A—C52A170.4 (8)C62B—C52B—O52B—C12B177.6 (7)
C22A—C32A—C42A—C52A48.2 (9)C42B—C52B—O52B—C12B57.1 (10)
O42A—C42A—C52A—O52A166.2 (8)O52B—C52B—C62B—O62B58.7 (12)
C32A—C42A—C52A—O52A49.6 (10)C42B—C52B—C62B—O62B178.9 (9)
O42A—C42A—C52A—C62A76.5 (10)C32B—C42B—O42B—C13B125.7 (7)
C32A—C42A—C52A—C62A166.9 (8)C52B—C42B—O42B—C13B114.5 (8)
C62A—C52A—O52A—C12A178.4 (9)C42B—O42B—C13B—O53B114.0 (9)
C42A—C52A—O52A—C12A59.5 (11)C42B—O42B—C13B—C23B124.5 (8)
O41A—C12A—O52A—C52A53.4 (12)O53B—C13B—C23B—O23B174.4 (7)
C22A—C12A—O52A—C52A63.7 (12)O42B—C13B—C23B—O23B63.8 (9)
O52A—C52A—C62A—O62A59.9 (18)O53B—C13B—C23B—C33B61.7 (8)
C42A—C52A—C62A—O62A180.0 (16)O42B—C13B—C23B—C33B60.1 (8)
C52A—C42A—O42A—C13A113.0 (9)O23B—C23B—C33B—O33B60.3 (9)
C32A—C42A—O42A—C13A127.6 (8)C13B—C23B—C33B—O33B176.5 (7)
C42A—O42A—C13A—O53A114.5 (10)O23B—C23B—C33B—C43B178.5 (7)
C42A—O42A—C13A—C23A126.7 (9)C13B—C23B—C33B—C43B55.3 (7)
O53A—C13A—C23A—O23A174.3 (9)O33B—C33B—C43B—O43B70.4 (8)
O42A—C13A—C23A—O23A67.2 (10)C23B—C33B—C43B—O43B167.2 (6)
O53A—C13A—C23A—C33A60.4 (9)O33B—C33B—C43B—C53B172.5 (6)
O42A—C13A—C23A—C33A58.1 (9)C23B—C33B—C43B—C53B50.1 (8)
O23A—C23A—C33A—O33A60.2 (12)O43B—C43B—C53B—O53B166.0 (7)
C13A—C23A—C33A—O33A177.0 (8)C33B—C43B—C53B—O53B49.2 (8)
O23A—C23A—C33A—C43A179.2 (10)O43B—C43B—C53B—C63B74.5 (8)
C13A—C23A—C33A—C43A56.5 (9)C33B—C43B—C53B—C63B168.7 (6)
O33A—C33A—C43A—O43A64.8 (10)O42B—C13B—O53B—C53B57.7 (10)
C23A—C33A—C43A—O43A174.0 (8)C23B—C13B—O53B—C53B62.2 (8)
O33A—C33A—C43A—C53A174.5 (7)C63B—C53B—O53B—C13B177.8 (6)
C23A—C33A—C43A—C53A53.4 (9)C43B—C53B—O53B—C13B55.5 (9)
O43A—C43A—C53A—O53A173.7 (8)O53B—C53B—C63B—O63B60.6 (9)
C33A—C43A—C53A—O53A52.8 (10)C43B—C53B—C63B—O63B61.7 (9)
O43A—C43A—C53A—C63A64.2 (10)C33B—C43B—O43B—C14B123.5 (8)
C33A—C43A—C53A—C63A174.9 (7)C53B—C43B—O43B—C14B116.4 (8)
O42A—C13A—O53A—C53A55.0 (12)C43B—O43B—C14B—O54B117.0 (9)
C23A—C13A—O53A—C53A61.1 (11)C43B—O43B—C14B—C24B125.0 (7)
C43A—C53A—O53A—C13A57.2 (12)O43B—C14B—C24B—O24B66.0 (9)
C63A—C53A—O53A—C13A178.7 (9)O54B—C14B—C24B—O24B175.1 (8)
O53A—C53A—C63A—O63A79.4 (12)O43B—C14B—C24B—C34B56.5 (8)
C43A—C53A—C63A—O63A44.0 (12)O54B—C14B—C24B—C34B62.4 (8)
C33A—C43A—O43A—C14A126.7 (8)O24B—C24B—C34B—O34B60.7 (10)
C53A—C43A—O43A—C14A111.4 (9)C14B—C24B—C34B—O34B176.7 (7)
C43A—O43A—C14A—O54A114.7 (8)O24B—C24B—C34B—C44B179.5 (8)
C43A—O43A—C14A—C24A123.9 (7)C14B—C24B—C34B—C44B57.0 (8)
O54A—C14A—C24A—O24A179.7 (8)O34B—C34B—C44B—O44B68.3 (9)
O43A—C14A—C24A—O24A58.4 (9)C24B—C34B—C44B—O44B169.7 (7)
O54A—C14A—C24A—C34A59.7 (9)O34B—C34B—C44B—C54B173.0 (7)
O43A—C14A—C24A—C34A61.6 (8)C24B—C34B—C44B—C54B51.0 (9)
O24A—C24A—C34A—O34A62.7 (10)O44B—C44B—C54B—O54B166.0 (7)
C14A—C24A—C34A—O34A176.7 (7)C34B—C44B—C54B—O54B48.8 (9)
O24A—C24A—C34A—C44A176.7 (7)O44B—C44B—C54B—C64B73.4 (9)
C14A—C24A—C34A—C44A56.1 (8)C34B—C44B—C54B—C64B169.4 (7)
O34A—C34A—C44A—O44A70.1 (10)O43B—C14B—O54B—C54B53.5 (10)
C24A—C34A—C44A—O44A170.9 (7)C24B—C14B—O54B—C54B63.0 (10)
O34A—C34A—C44A—C54A172.8 (8)C64B—C54B—O54B—C14B177.9 (8)
C24A—C34A—C44A—C54A53.9 (9)C44B—C54B—O54B—C14B55.1 (10)
O44A—C44A—C54A—O54A169.3 (7)O54B—C54B—C64B—O64B66.6 (10)
C34A—C44A—C54A—O54A52.8 (10)C44B—C54B—C64B—O64B55.6 (10)
O44A—C44A—C54A—C64A70.5 (9)C34B—C44B—O44B—C15B131.5 (8)
C34A—C44A—C54A—C64A173.1 (7)C54B—C44B—O44B—C15B106.8 (8)
O43A—C14A—O54A—C54A58.9 (9)C44B—O44B—C15B—O55B117.9 (9)
C24A—C14A—O54A—C54A59.9 (10)C44B—O44B—C15B—C25B122.7 (8)
C64A—C54A—O54A—C14A179.1 (7)O44B—C15B—C25B—O25B62.8 (10)
C44A—C54A—O54A—C14A55.4 (10)O55B—C15B—C25B—O25B177.3 (8)
O54A—C54A—C64A—O64A68.5 (9)O44B—C15B—C25B—C35B60.7 (9)
C44A—C54A—C64A—O64A53.8 (10)O55B—C15B—C25B—C35B59.2 (9)
C34A—C44A—O44A—C15A124.1 (8)O25B—C25B—C35B—O35B58.9 (9)
C54A—C44A—O44A—C15A115.5 (9)C15B—C25B—C35B—O35B177.3 (7)
C44A—O44A—C15A—O55A115.0 (10)O25B—C25B—C35B—C45B178.1 (7)
C44A—O44A—C15A—C25A123.4 (9)C15B—C25B—C35B—C45B58.2 (8)
O55A—C15A—C25A—O25A174.7 (8)O35B—C35B—C45B—O45B65.9 (9)
O44A—C15A—C25A—O25A62.9 (10)C25B—C35B—C45B—O45B174.0 (6)
O55A—C15A—C25A—C35A65.7 (8)O35B—C35B—C45B—C55B177.0 (8)
O44A—C15A—C25A—C35A56.7 (9)C25B—C35B—C45B—C55B56.9 (8)
O25A—C25A—C35A—O35A62.7 (9)O45B—C45B—C55B—O55B173.9 (7)
C15A—C25A—C35A—O35A178.2 (7)C35B—C45B—C55B—O55B56.8 (9)
O25A—C25A—C35A—C45A178.4 (6)O45B—C45B—C55B—C65B69.0 (10)
C15A—C25A—C35A—C45A59.4 (7)C35B—C45B—C55B—C65B173.9 (8)
O35A—C35A—C45A—O45A71.9 (8)O44B—C15B—O55B—C55B57.0 (10)
C25A—C35A—C45A—O45A168.6 (6)C25B—C15B—O55B—C55B60.7 (10)
O35A—C35A—C45A—C55A172.2 (7)C65B—C55B—O55B—C15B179.8 (8)
C25A—C35A—C45A—C55A52.7 (8)C45B—C55B—O55B—C15B59.7 (9)
O45A—C45A—C55A—O55A164.1 (7)O55B—C55B—C65B—O65B60.5 (10)
C35A—C45A—C55A—O55A48.4 (8)C45B—C55B—C65B—O65B59.1 (11)
O45A—C45A—C55A—C65A75.4 (8)C35B—C45B—O45B—C16B126.7 (8)
C35A—C45A—C55A—C65A168.9 (6)C55B—C45B—O45B—C16B115.4 (8)
O44A—C15A—O55A—C55A56.6 (10)C45B—O45B—C16B—O56B114.2 (10)
C25A—C15A—O55A—C55A63.1 (9)C45B—O45B—C16B—C26B126.6 (9)
C65A—C55A—O55A—C15A176.9 (6)O56B—C16B—C26B—O26B175.2 (8)
C45A—C55A—O55A—C15A53.8 (8)O45B—C16B—C26B—O26B64.7 (10)
O55A—C55A—C65A—O65A72.9 (9)O56B—C16B—C26B—C36B62.5 (9)
C45A—C55A—C65A—O65A50.1 (10)O45B—C16B—C26B—C36B57.6 (10)
C35A—C45A—O45A—C16A131.0 (7)O26B—C26B—C36B—O36B61.3 (11)
C55A—C45A—O45A—C16A109.9 (8)C16B—C26B—C36B—O36B178.1 (8)
C45A—O45A—C16A—O56A117.2 (9)O26B—C26B—C36B—C46B177.4 (8)
C45A—O45A—C16A—C26A122.4 (8)C16B—C26B—C36B—C46B56.7 (9)
O56A—C16A—C26A—O26A177.0 (8)O36B—C36B—C46B—O46B71.4 (10)
O45A—C16A—C26A—O26A61.9 (9)C26B—C36B—C46B—O46B166.9 (8)
O56A—C16A—C26A—C36A60.6 (10)O36B—C36B—C46B—C56B171.5 (9)
O45A—C16A—C26A—C36A60.6 (8)C26B—C36B—C46B—C56B49.7 (9)
O26A—C26A—C36A—O36A61.1 (11)O46B—C46B—C56B—O56B164.7 (8)
C16A—C26A—C36A—O36A177.8 (8)C36B—C46B—C56B—O56B49.4 (10)
O26A—C26A—C36A—C46A177.8 (8)O46B—C46B—C56B—C66B86.1 (11)
C16A—C26A—C36A—C46A56.7 (9)C36B—C46B—C56B—C66B158.5 (9)
O36A—C36A—C46A—O46A65.7 (10)O46B—C46B—C56B—CB6665.6 (12)
C26A—C36A—C46A—O46A173.2 (7)C36B—C46B—C56B—CB66179.1 (10)
O36A—C36A—C46A—C56A176.5 (8)C66B—C56B—O56B—C16B170.1 (10)
C26A—C36A—C46A—C56A55.4 (9)C46B—C56B—O56B—C16B55.9 (12)
O46A—C46A—C56A—O56A173.7 (8)CB66—C56B—O56B—C16B176.8 (11)
C36A—C46A—C56A—O56A57.1 (11)O45B—C16B—O56B—C56B57.0 (12)
O46A—C46A—C56A—C66A66.6 (11)C26B—C16B—O56B—C56B61.6 (11)
C36A—C46A—C56A—C66A176.8 (8)O56B—C56B—C66B—O66B63.9 (19)
O45A—C16A—O56A—C56A55.5 (11)C46B—C56B—C66B—O66B177.6 (16)
C26A—C16A—O56A—C56A63.1 (12)CB66—C56B—C66B—O66B78 (3)
C66A—C56A—O56A—C16A176.7 (10)O56B—C56B—CB66—OB6677 (2)
C46A—C56A—O56A—C16A61.2 (12)C66B—C56B—CB66—OB6635 (3)
O56A—C56A—C66A—O66A68.5 (13)C46B—C56B—CB66—OB6652 (2)
C46A—C56A—C66A—O66A170.6 (9)O51B—C11B—O46B—C46B112.2 (9)
O51A—C11A—O46A—C46A115.3 (9)C21B—C11B—O46B—C46B127.6 (8)
C21A—C11A—O46A—C46A125.4 (8)C56B—C46B—O46B—C11B115.3 (9)
C56A—C46A—O46A—C11A116.2 (9)C36B—C46B—O46B—C11B125.5 (8)
C36A—C46A—O46A—C11A125.2 (8)O1—C1—C2—C3156 (2)
O51B—C11B—C21B—O21B177.0 (8)C1—C2—C3—C4173.2 (14)
O46B—C11B—C21B—O21B63.6 (10)C2—C3—C4—C5178.5 (14)
O51B—C11B—C21B—C31B61.3 (9)C3—C4—C5—C6178.0 (14)
O46B—C11B—C21B—C31B58.2 (9)C4—C5—C6—C7170.2 (15)
O21B—C21B—C31B—O31B62.9 (11)C5—C6—C7—C8175.8 (15)
C11B—C21B—C31B—O31B176.4 (8)C6—C7—C8—C9179.8 (14)
O21B—C21B—C31B—C41B177.7 (8)C7—C8—C9—C10177.1 (12)
C11B—C21B—C31B—C41B57.1 (9)C8—C9—C10—C11177.4 (14)
(c11Xray) top
Crystal data top
C79.46H120.12O73.55F(000) = 4741
Mr = 2255.22Dx = 1.216 Mg m3
Monoclinic, C2Synchrotron radiation, λ = 0.97260 Å
a = 28.725 (3) ÅCell parameters from 5000 reflections
b = 27.195 (3) ŵ = 0.24 mm1
c = 15.838 (2) ÅT = 277 K
β = 95.92 (1)°Parallelepiped, colourless
V = 12306 (2) Å30.4 × 0.2 × 0.2 mm
Z = 4
Data collection top
MAR 345 image plate
diffractometer
5806 reflections with I > 2σ(I)
Radiation source: LURE DW32 beam lineRint = 0.023
Si(111) monochromatorθmax = 28.6°, θmin = 2.0°
rotation scansh = 2728
11213 measured reflectionsk = 2626
5941 independent reflectionsl = 140
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.079H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.226 w = 1/[σ2(Fo2) + (0.2P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.24(Δ/σ)max = 0.035
5941 reflectionsΔρmax = 0.55 e Å3
1410 parametersΔρmin = 0.28 e Å3
201 restraintsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0 (10)
Crystal data top
C79.46H120.12O73.55V = 12306 (2) Å3
Mr = 2255.22Z = 4
Monoclinic, C2Synchrotron radiation, λ = 0.97260 Å
a = 28.725 (3) ŵ = 0.24 mm1
b = 27.195 (3) ÅT = 277 K
c = 15.838 (2) Å0.4 × 0.2 × 0.2 mm
β = 95.92 (1)°
Data collection top
MAR 345 image plate
diffractometer
5806 reflections with I > 2σ(I)
11213 measured reflectionsRint = 0.023
5941 independent reflectionsθmax = 28.6°
Refinement top
R[F2 > 2σ(F2)] = 0.079H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.226Δρmax = 0.55 e Å3
S = 1.24Δρmin = 0.28 e Å3
5941 reflectionsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
1410 parametersAbsolute structure parameter: 0 (10)
201 restraints
Special details top

Experimental. In the X-ray structure of this rather unusual complex, some "Alert A"s remain (resolution too low,.. ) They are due to geometric limitations of the MAR image plate system during data collection thus limiting the resolution to about 1.1 angstr. and thus the number of refined parameters. Also, about the short H bonds: the thresghold limit usually admitted in protein crystallography is 2.2 − 2.3 Angstr. Not the value of 2.5 − 2.6 adopted here. So, we consider the "Alerts A" on this topic meaningless.

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Owing to the lack of sufficent daata, carbon atoms of the cyclodextrine and some solvant water molecules were kept isotropic. The ligand was refined as a three-desordered group with an overall occupancy factor of about 70%

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
C11A0.7365 (3)0.1713 (4)0.8087 (5)0.047 (2)*
H11A0.71280.19620.79140.057*
C21A0.7584 (3)0.1830 (4)0.8960 (6)0.052 (2)*
H21A0.77390.21500.89440.062*
O21A0.7233 (2)0.1861 (3)0.9553 (4)0.0562 (15)
H21O0.71450.21460.95840.073*
C31A0.7952 (3)0.1444 (4)0.9251 (6)0.053 (2)
H31A0.78020.11220.92860.063*
O31A0.8177 (2)0.1577 (4)1.0067 (4)0.0681 (18)
H31O0.79800.16701.03710.089*
C41A0.8307 (3)0.1423 (4)0.8603 (5)0.050 (2)*
H41A0.85000.17210.86400.060*
C51A0.8073 (3)0.1360 (4)0.7705 (6)0.052 (2)
H51A0.79360.10290.76540.063*
O51A0.7703 (2)0.1714 (3)0.7514 (4)0.0507 (14)
C61A0.8405 (4)0.1417 (5)0.7051 (7)0.069 (3)
H61A0.82380.13580.64960.083*
HA610.86470.11680.71440.083*
O61A0.8617 (3)0.1876 (4)0.7049 (6)0.088 (2)
H61O0.84150.20900.70160.115*
O41A0.85879 (18)0.1008 (3)0.8824 (4)0.0544 (15)
C12A0.9085 (3)0.1065 (4)0.8940 (7)0.062 (3)
H12A0.91670.14140.89030.075*
C22A0.9268 (3)0.0865 (5)0.9795 (7)0.062 (3)
H22A0.96090.09040.98670.074*
O22A0.9076 (2)0.1133 (4)1.0448 (5)0.0748 (19)
H22O0.87920.11561.03360.097*
C32A0.9154 (3)0.0327 (4)0.9857 (5)0.050 (2)
H32A0.88140.02900.98420.060*
O32A0.9370 (2)0.0122 (4)1.0634 (4)0.0698 (18)
H32O0.93230.03021.10310.091*
C42A0.9323 (3)0.0037 (4)0.9127 (6)0.050 (2)
H42A0.96640.00030.92140.060*
C52A0.9184 (3)0.0274 (4)0.8283 (6)0.057 (2)
H52A0.88470.02270.81300.068*
O52A0.9289 (2)0.0791 (4)0.8291 (5)0.0711 (19)
C62A0.9453 (5)0.0045 (7)0.7602 (7)0.093 (4)
O62A0.9388 (8)0.0308 (10)0.6877 (15)0.103 (7)*0.48
O72A0.9252 (10)0.0126 (12)0.6737 (17)0.089 (8)*0.36
O82A0.9824 (19)0.0153 (17)0.775 (3)0.071 (11)*0.16
O42A0.91080 (17)0.0440 (3)0.9165 (4)0.0520 (15)
C13A0.9384 (3)0.0861 (4)0.9149 (6)0.051 (2)*
H13A0.97160.07730.92480.062*
C23A0.9249 (3)0.1190 (4)0.9861 (5)0.049 (2)*
H23A0.94290.14960.98490.059*
O23A0.9377 (2)0.0955 (4)1.0660 (4)0.0630 (16)
H23O0.91410.09011.08960.082*
C33A0.8745 (3)0.1317 (4)0.9726 (5)0.045 (2)*
H33A0.85590.10160.97510.054*
O33A0.8620 (2)0.1653 (4)1.0350 (4)0.0689 (17)
H33O0.86500.15191.08170.090*
C43A0.8637 (3)0.1556 (4)0.8857 (5)0.050 (2)*
H43A0.87810.18820.88640.060*
C53A0.8820 (3)0.1248 (5)0.8158 (6)0.057 (2)
H53A0.86370.09440.81080.068*
O53A0.9295 (2)0.1116 (4)0.8371 (4)0.0628 (17)
C63A0.8771 (5)0.1490 (6)0.7306 (8)0.094 (4)
O63A0.8951 (7)0.1980 (9)0.7347 (13)0.113 (6)*0.50
O73A0.8977 (11)0.1223 (13)0.677 (2)0.160 (10)*0.50
O43A0.81404 (17)0.1605 (3)0.8689 (3)0.0462 (13)
C14A0.7937 (3)0.2067 (4)0.8478 (6)0.052 (2)
H14A0.81830.23190.85500.062*
C24A0.7577 (3)0.2177 (4)0.9084 (6)0.052 (2)
H24A0.74380.25000.89440.063*
O24A0.7798 (2)0.2189 (3)0.9939 (4)0.0558 (15)
H24O0.79980.19731.00010.073*
C34A0.7198 (3)0.1794 (4)0.8969 (5)0.046 (2)*
H34A0.73310.14710.91320.055*
O34A0.68437 (19)0.1917 (4)0.9508 (4)0.0562 (15)
H34O0.66470.16980.94860.073*
C44A0.6991 (3)0.1779 (4)0.8051 (5)0.044 (2)*
H44A0.68120.20810.79130.053*
C54A0.7374 (3)0.1723 (4)0.7453 (5)0.046 (2)
H54A0.75120.13940.75260.056*
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C64A0.7180 (4)0.1791 (4)0.6522 (6)0.062 (3)
H64A0.74350.17650.61690.074*
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H64O0.71370.24390.61870.090*
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C15A0.6210 (3)0.1419 (4)0.7629 (5)0.045 (2)
H15A0.61350.17690.75590.054*
C25A0.5917 (3)0.1193 (5)0.8270 (5)0.051 (2)
H25A0.55860.12140.80450.061*
O25A0.5983 (2)0.1471 (4)0.9051 (4)0.0598 (16)
H25O0.57280.15580.91870.078*
C35A0.6044 (3)0.0667 (4)0.8391 (5)0.043 (2)
H35A0.63740.06480.86180.052*
O35A0.5766 (2)0.0442 (4)0.8991 (4)0.0573 (16)
H35O0.58170.05800.94520.074*
C45A0.5983 (3)0.0398 (4)0.7574 (6)0.046 (2)
H45A0.56480.03640.73910.055*
C55A0.6221 (3)0.0654 (4)0.6882 (6)0.052 (2)
H55A0.65590.06090.70080.063*
O55A0.6125 (2)0.1178 (4)0.6845 (4)0.0554 (15)
C65A0.6081 (4)0.0461 (5)0.5992 (7)0.068 (3)
H65A0.62180.06690.55850.081*
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O65A0.5586 (3)0.0451 (5)0.5797 (5)0.096 (3)
H65O0.54620.06070.61580.125*
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C16A0.5927 (3)0.0504 (4)0.7451 (5)0.049 (2)*
H16A0.56060.04100.72480.059*
C26A0.5921 (3)0.0835 (4)0.8197 (6)0.053 (2)
H26A0.57500.11350.80140.063*
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H36A0.65880.06750.87150.056*
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H36O0.62770.11830.95950.085*
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H46A0.65250.15360.76960.060*
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H56A0.68050.06010.71370.068*
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C66A0.6765 (5)0.1166 (6)0.6227 (7)0.089 (4)
O66A0.6843 (7)0.0722 (8)0.5608 (13)0.046 (5)*0.25
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C21B0.8275 (3)0.1600 (4)1.2488 (7)0.058 (2)
H21B0.82860.19591.25380.070*
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H21H0.84690.15311.14170.082*
C31B0.7772 (3)0.1442 (4)1.2183 (5)0.048 (2)*
H31B0.77650.10831.21290.058*
O31B0.7616 (2)0.1644 (4)1.1408 (4)0.0621 (16)
H31H0.76780.19391.14130.081*
C41B0.7451 (3)0.1592 (4)1.2855 (5)0.046 (2)*
H41B0.74100.19491.28430.055*
C51B0.7637 (3)0.1429 (4)1.3768 (6)0.053 (2)
H51B0.76090.10701.37970.064*
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C61B0.7389 (3)0.1638 (4)1.4441 (7)0.064 (3)
H61B0.75150.15021.49830.077*
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O61B0.7433 (2)0.2163 (3)1.4467 (5)0.0674 (17)
H61H0.72740.22741.48250.088*
O41B0.7008 (2)0.1360 (3)1.2645 (4)0.0536 (15)
C12B0.6596 (3)0.1633 (4)1.2573 (6)0.054 (2)
H12B0.66750.19801.26750.065*
C22B0.6349 (3)0.1584 (5)1.1708 (7)0.063 (3)
H22B0.60590.17751.16760.076*
O22B0.6636 (2)0.1767 (4)1.1085 (5)0.0678 (18)
H22H0.64780.17891.06240.088*
C32B0.6227 (3)0.1048 (4)1.1531 (6)0.051 (2)
H32B0.65150.08531.15550.062*
O32B0.5974 (2)0.0999 (4)1.0712 (4)0.0689 (18)
H32H0.60250.07291.05150.090*
C42B0.5928 (3)0.0869 (4)1.2198 (5)0.047 (2)*
H42B0.56210.10291.21220.056*
C52B0.6166 (3)0.0974 (4)1.3084 (6)0.056 (2)
H52B0.64460.07681.31820.067*
O52B0.6302 (2)0.1481 (4)1.3174 (4)0.0672 (18)
C62B0.5846 (5)0.0864 (6)1.3772 (8)0.096 (4)
O62B0.5982 (13)0.0971 (13)1.460 (2)0.070 (10)*0.25
O72B0.5470 (8)0.1116 (8)1.3657 (13)0.111 (6)*0.50
O82B0.616 (2)0.0895 (19)1.450 (3)0.115 (17)*0.25
O42B0.58734 (17)0.0346 (3)1.2104 (4)0.0472 (14)
C13B0.5417 (3)0.0147 (4)1.1988 (5)0.0436 (19)*
H13B0.51870.04131.19250.052*
C23B0.5376 (3)0.0164 (4)1.1198 (5)0.0451 (19)*
H23B0.50630.03131.11270.054*
O23B0.54296 (19)0.0133 (3)1.0485 (4)0.0523 (14)
H23H0.52630.03771.04970.068*
C33B0.5740 (3)0.0573 (4)1.1284 (6)0.048 (2)
H33B0.60520.04251.13310.057*
O33B0.5689 (2)0.0883 (3)1.0563 (4)0.0628 (17)
H33H0.54760.10801.06100.082*
C43B0.5686 (3)0.0876 (4)1.2094 (5)0.046 (2)*
H43B0.54030.10801.20120.056*
C53B0.5666 (3)0.0542 (4)1.2868 (6)0.052 (2)
H53B0.59780.04031.30280.062*
O53B0.53387 (18)0.0149 (4)1.2707 (4)0.0540 (15)
C63B0.5509 (4)0.0830 (5)1.3630 (6)0.070 (3)
H63B0.54970.06071.41040.084*
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O63B0.5072 (3)0.1056 (4)1.3453 (6)0.092 (2)
H63H0.49430.09501.30030.120*
O43B0.60887 (17)0.1178 (3)1.2226 (4)0.0498 (14)
C14B0.6043 (3)0.1700 (4)1.2284 (6)0.053 (2)
H14B0.57140.17951.21620.063*
C24B0.6325 (3)0.1925 (4)1.1655 (6)0.052 (2)
H24B0.63080.22831.17120.062*
O24B0.6133 (2)0.1795 (3)1.0814 (4)0.0591 (16)
H24H0.60810.20451.05320.077*
C34B0.6824 (3)0.1774 (4)1.1818 (5)0.045 (2)*
H34B0.68410.14161.17580.053*
O34B0.7110 (2)0.1991 (4)1.1247 (4)0.0596 (16)
H34H0.70260.18971.07630.077*
C44B0.7007 (3)0.1905 (4)1.2700 (5)0.045 (2)*
H44B0.70430.22631.27430.055*
C54B0.6697 (3)0.1730 (4)1.3358 (5)0.050 (2)
H54B0.67230.13721.34020.060*
O54B0.6218 (2)0.1854 (3)1.3122 (4)0.0558 (16)
C64B0.6831 (3)0.1950 (4)1.4236 (6)0.058 (2)
H64B0.66020.18541.46140.070*
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O64B0.6849 (3)0.2480 (4)1.4184 (5)0.088 (2)
H64H0.70820.25621.39610.114*
O44B0.74607 (18)0.1675 (3)1.2873 (3)0.0482 (13)
C15B0.7848 (3)0.1958 (4)1.3232 (5)0.049 (2)*
H15B0.77570.23041.32680.059*
C25B0.8226 (3)0.1903 (4)1.2617 (5)0.049 (2)
H25B0.85000.20921.28530.059*
O25B0.8073 (2)0.2109 (3)1.1806 (4)0.0604 (16)
H25H0.78060.20131.16540.078*
C35B0.8374 (3)0.1373 (4)1.2570 (5)0.050 (2)*
H35B0.81070.11761.23310.060*
O35B0.8746 (2)0.1324 (4)1.2047 (4)0.0626 (16)
H35H0.88130.10321.20050.081*
C45B0.8539 (3)0.1187 (4)1.3439 (5)0.046 (2)*
H45B0.88370.13431.36460.055*
C55B0.8171 (3)0.1284 (4)1.4058 (6)0.055 (2)
H55B0.79000.10731.39000.066*
O55B0.8019 (2)0.1786 (3)1.4034 (4)0.0565 (15)
C65B0.8345 (5)0.1186 (6)1.4981 (7)0.083 (3)
H65B0.80960.12481.53350.100*
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O65B0.8720 (4)0.1484 (5)1.5227 (6)0.115 (3)
H65H0.89510.13861.50120.150*
O45B0.85984 (18)0.0664 (3)1.3387 (4)0.0485 (14)
C16B0.9026 (3)0.0459 (4)1.3733 (6)0.051 (2)
H16B0.92450.07251.39060.061*
C26B0.9218 (3)0.0160 (4)1.3029 (6)0.058 (2)
H26B0.95140.00121.32630.070*
O26B0.9308 (2)0.0458 (4)1.2355 (5)0.0688 (17)
H26H0.91590.03591.19190.089*
C36B0.8887 (3)0.0244 (4)1.2774 (5)0.046 (2)
H36B0.85940.01011.25120.056*
O36B0.9079 (2)0.0550 (4)1.2164 (5)0.0687 (18)
H36H0.88730.07261.19300.089*
C46B0.8780 (3)0.0546 (4)1.3545 (6)0.052 (2)
H46B0.90510.07501.37400.062*
C56B0.8646 (3)0.0239 (4)1.4257 (6)0.054 (2)
H56B0.83360.00991.40850.064*
O56B0.8967 (2)0.0162 (4)1.4445 (4)0.0566 (15)
C66B0.8617 (4)0.0525 (5)1.5069 (7)0.075 (3)
O66B0.8532 (8)0.0239 (8)1.5764 (13)0.088 (6)*0.50
O76B0.8980 (10)0.0707 (11)1.5400 (17)0.065 (6)*0.25
O86B0.8349 (18)0.0197 (17)1.561 (3)0.099 (14)*0.25
O46B0.83831 (19)0.0861 (3)1.3256 (4)0.0529 (15)
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C1A_10.7811 (17)0.0406 (14)0.688 (2)0.135 (19)*0.236 (15)
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H3A_10.72150.03280.82200.113*0.236 (15)
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H6A_10.78930.00031.10140.178*0.236 (15)
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H11B_10.71240.07291.44650.192*0.236 (15)
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H1D_10.75000.04851.33590.125*0.267 (16)
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H2D_10.69220.04561.22750.126*0.267 (16)
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H3D_10.72040.03251.14800.173*0.267 (16)
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H8D_10.72110.02110.79670.117*0.267 (16)
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H9C_10.81290.01250.74510.079*0.267 (16)
H9D_10.78080.05890.72870.079*0.267 (16)
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H10D_10.72570.00130.64850.175*0.267 (16)
C11B_10.771 (3)0.033 (3)0.5734 (18)0.20 (4)*0.267 (16)
H11D_10.75060.02460.52390.263*0.267 (16)
H11E_10.80310.02640.56230.263*0.267 (16)
H11F_10.76800.06680.58690.263*0.267 (16)
O1C_10.744 (3)0.031 (2)1.505 (5)0.17 (3)*0.195 (14)
C1C_10.735 (2)0.0205 (18)1.484 (3)0.098 (17)*0.195 (14)
H1E_10.76420.03741.48250.117*0.195 (14)
H1F_10.71900.03521.52980.117*0.195 (14)
C2C_10.704 (2)0.029 (3)1.400 (2)0.094 (19)*0.195 (14)
H2E_10.70010.06381.38980.113*0.195 (14)
H2F_10.67360.01431.40260.113*0.195 (14)
C3C_10.728 (3)0.006 (2)1.326 (2)0.091 (14)*0.195 (14)
H3E_10.71640.02781.31690.109*0.195 (14)
H3F_10.76120.00461.34020.109*0.195 (14)
C4C_10.716 (2)0.0357 (19)1.244 (2)0.101 (15)*0.195 (14)
H4E_10.68270.03351.22610.121*0.195 (14)
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C5C_10.7438 (15)0.016 (2)1.173 (2)0.087 (14)*0.195 (14)
H5E_10.76620.04081.15910.105*0.195 (14)
H5F_10.76100.01311.19250.105*0.195 (14)
C6C_10.7106 (16)0.004 (3)1.093 (2)0.144 (18)*0.195 (14)
H6E_10.69530.03361.07110.173*0.195 (14)
H6F_10.68660.01881.10810.173*0.195 (14)
C7C_10.738 (3)0.0196 (18)1.025 (2)0.136 (17)*0.195 (14)
H7E_10.76650.03411.05120.163*0.195 (14)
H7F_10.71920.04550.99590.163*0.195 (14)
C8C_10.750 (3)0.0195 (14)0.960 (3)0.103 (15)*0.195 (14)
H8E_10.77490.04010.98460.123*0.195 (14)
H8F_10.72250.04020.94500.123*0.195 (14)
C9C_10.764 (3)0.0053 (13)0.879 (2)0.103 (15)*0.195 (14)
H9E_10.79010.02760.89420.123*0.195 (14)
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C10C_10.779 (2)0.0336 (19)0.816 (2)0.100 (15)*0.195 (14)
H10E_10.76010.06300.82040.120*0.195 (14)
H10F_10.81140.04220.83100.120*0.195 (14)
C11C_10.772 (2)0.014 (2)0.725 (2)0.047 (14)*0.195 (14)
H11I_10.78170.03830.68670.071*0.195 (14)
H11J_10.73970.00590.71000.071*0.195 (14)
H11K_10.79080.01530.72090.071*0.195 (14)
OW1_20.5886 (6)0.2206 (7)1.0044 (11)0.092 (4)*0.50
OW2_20.4971 (8)0.1804 (10)0.7733 (15)0.131 (7)*0.50
OW6_20.9260 (10)0.2677 (11)1.6182 (17)0.147 (8)*0.50
OW8_20.6013 (7)0.2445 (8)0.6004 (13)0.109 (5)*0.50
OW9_20.997 (2)0.291 (2)1.324 (4)0.155 (18)*0.25
OW12_20.919 (3)0.171 (3)1.527 (5)0.20 (3)*0.25
OW13_20.0948 (16)0.3044 (17)0.497 (3)0.120 (12)*0.25
OW16_21.0474 (11)0.0785 (13)1.420 (2)0.115 (9)*0.33
OW17_20.9259 (12)0.2877 (13)1.303 (2)0.117 (9)*0.33
OW18_20.9535 (18)0.213 (2)0.762 (3)0.134 (14)*0.25
OW19_20.5535 (11)0.1616 (13)0.534 (2)0.120 (9)*0.33
OW21_21.00000.054 (5)1.50000.20 (4)*0.24
OW22_21.0005 (6)0.1160 (8)1.2856 (11)0.096 (5)*0.50
OW3_20.8938 (11)0.2512 (12)1.1523 (16)0.126 (9)*0.50
OW4_20.6059 (6)0.2642 (7)0.9924 (10)0.054 (4)*0.33
OW5_20.5308 (9)0.0524 (11)1.5584 (16)0.142 (8)*0.50
OW10_20.9830 (14)0.1627 (16)1.108 (3)0.106 (10)*0.25
OW11_20.8827 (7)0.2288 (8)1.1208 (12)0.063 (5)*0.33
OW14_20.5238 (8)0.1452 (8)0.9303 (11)0.091 (5)*0.50
OW15_20.8452 (7)0.2388 (9)1.5698 (13)0.114 (6)*0.50
OW20_20.9655 (8)0.1879 (11)1.1496 (18)0.093 (7)*0.38
OW23_21.0408 (9)0.2406 (10)1.1436 (15)0.131 (7)*0.50
OW25_20.5084 (5)0.1647 (7)0.9373 (8)0.088 (4)*0.50
O3W_20.8788 (13)0.2689 (14)1.148 (2)0.147 (11)*0.50
O4W_20.5717 (10)0.2673 (11)1.0300 (18)0.099 (7)*0.33
O5W_20.50000.0295 (14)1.50000.130 (10)*0.50
O10W_20.9796 (9)0.1384 (11)1.1630 (17)0.093 (7)*0.33
O11W_20.9327 (16)0.2343 (18)1.268 (3)0.124 (13)*0.25
O14W_20.5080 (16)0.134 (2)0.9305 (15)0.20 (2)*0.50
O15W_20.8399 (6)0.2608 (7)1.5014 (10)0.086 (4)*0.50
O20W_20.9708 (12)0.1695 (16)1.180 (3)0.130 (11)*0.37
O23W_21.0234 (18)0.240 (2)1.063 (2)0.16 (2)*0.25
O25W_20.5148 (8)0.1947 (9)0.8882 (14)0.120 (6)*0.50
O10Y_20.9961 (12)0.0997 (13)1.319 (2)0.091 (9)*0.25
O11Y_20.9088 (11)0.2287 (13)1.188 (2)0.086 (8)*0.25
O10Z_20.990 (2)0.112 (3)1.261 (4)0.116 (18)*0.17
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O21A0.053 (4)0.044 (3)0.071 (4)0.000 (3)0.003 (3)0.005 (3)
C31A0.044 (5)0.043 (5)0.068 (6)0.002 (4)0.011 (4)0.002 (4)
O31A0.055 (4)0.086 (5)0.062 (4)0.008 (3)0.001 (3)0.004 (3)
C51A0.049 (5)0.032 (4)0.078 (6)0.004 (4)0.016 (4)0.001 (4)
O51A0.055 (3)0.044 (3)0.054 (3)0.002 (3)0.011 (2)0.007 (3)
C61A0.058 (6)0.058 (6)0.091 (8)0.002 (5)0.013 (5)0.002 (5)
O61A0.083 (5)0.083 (6)0.102 (6)0.018 (4)0.028 (4)0.012 (4)
O41A0.036 (3)0.048 (3)0.078 (4)0.005 (3)0.006 (3)0.013 (3)
C12A0.025 (5)0.057 (6)0.107 (8)0.010 (4)0.017 (5)0.008 (6)
C22A0.029 (4)0.071 (7)0.085 (7)0.005 (4)0.004 (4)0.000 (5)
O22A0.059 (4)0.082 (5)0.083 (5)0.015 (4)0.001 (3)0.001 (4)
C32A0.031 (4)0.065 (6)0.053 (6)0.008 (4)0.003 (4)0.013 (4)
O32A0.068 (4)0.072 (5)0.069 (5)0.022 (4)0.004 (3)0.001 (3)
C42A0.031 (4)0.064 (6)0.055 (6)0.002 (4)0.006 (4)0.010 (4)
C52A0.035 (5)0.064 (6)0.073 (7)0.012 (4)0.015 (4)0.010 (5)
O52A0.055 (4)0.066 (5)0.096 (5)0.001 (3)0.025 (3)0.022 (4)
C62A0.100 (10)0.134 (11)0.046 (7)0.017 (8)0.007 (6)0.029 (6)
O42A0.025 (3)0.063 (4)0.067 (4)0.006 (3)0.003 (2)0.011 (3)
O23A0.048 (3)0.070 (4)0.070 (4)0.005 (3)0.006 (3)0.004 (3)
O33A0.080 (4)0.064 (4)0.063 (4)0.008 (4)0.006 (3)0.005 (3)
C53A0.044 (5)0.068 (6)0.061 (6)0.005 (4)0.017 (4)0.001 (4)
O53A0.047 (4)0.081 (4)0.063 (4)0.004 (3)0.016 (3)0.004 (3)
C63A0.111 (10)0.117 (11)0.059 (8)0.030 (8)0.031 (6)0.001 (6)
O43A0.036 (3)0.035 (3)0.066 (4)0.008 (2)0.001 (2)0.002 (2)
C14A0.056 (5)0.025 (4)0.072 (7)0.011 (4)0.005 (4)0.009 (4)
C24A0.056 (5)0.029 (4)0.069 (6)0.001 (4)0.003 (4)0.000 (4)
O24A0.055 (4)0.053 (4)0.058 (4)0.004 (3)0.002 (3)0.002 (3)
O34A0.043 (3)0.072 (4)0.055 (4)0.006 (3)0.013 (3)0.009 (3)
C54A0.052 (5)0.036 (5)0.050 (5)0.007 (4)0.000 (4)0.002 (3)
O54A0.055 (3)0.046 (3)0.057 (4)0.008 (3)0.012 (3)0.009 (2)
C64A0.071 (6)0.055 (6)0.062 (7)0.012 (5)0.022 (4)0.007 (4)
O64A0.074 (4)0.060 (4)0.073 (4)0.002 (4)0.005 (3)0.014 (3)
O44A0.040 (3)0.032 (3)0.058 (3)0.002 (2)0.004 (2)0.007 (2)
C15A0.048 (5)0.038 (5)0.049 (5)0.004 (4)0.002 (4)0.005 (4)
C25A0.033 (4)0.070 (6)0.048 (5)0.007 (4)0.000 (4)0.012 (4)
O25A0.047 (3)0.063 (4)0.070 (4)0.000 (3)0.006 (3)0.009 (3)
C35A0.023 (4)0.047 (5)0.061 (6)0.002 (4)0.007 (3)0.001 (4)
O35A0.045 (3)0.058 (4)0.070 (4)0.015 (3)0.013 (3)0.005 (3)
C45A0.035 (4)0.041 (5)0.060 (6)0.006 (4)0.002 (4)0.001 (4)
C55A0.050 (5)0.049 (6)0.058 (6)0.007 (4)0.007 (4)0.008 (4)
O55A0.057 (4)0.049 (4)0.058 (4)0.004 (3)0.004 (3)0.002 (3)
C65A0.065 (7)0.060 (6)0.081 (7)0.009 (5)0.019 (5)0.003 (5)
O65A0.081 (5)0.130 (7)0.073 (5)0.008 (5)0.017 (4)0.028 (5)
O45A0.037 (3)0.040 (3)0.067 (4)0.005 (3)0.001 (2)0.006 (3)
C26A0.040 (5)0.049 (5)0.072 (6)0.001 (4)0.012 (4)0.002 (4)
O26A0.047 (4)0.053 (4)0.089 (5)0.012 (3)0.013 (3)0.017 (3)
O36A0.061 (4)0.060 (4)0.077 (5)0.010 (3)0.020 (3)0.021 (3)
C46A0.055 (6)0.034 (5)0.061 (6)0.007 (4)0.008 (4)0.008 (4)
C56A0.047 (5)0.057 (6)0.067 (6)0.007 (4)0.010 (4)0.010 (4)
O56A0.057 (4)0.059 (4)0.063 (4)0.009 (3)0.012 (3)0.003 (3)
C66A0.090 (8)0.122 (11)0.057 (7)0.029 (8)0.007 (6)0.011 (6)
O46A0.034 (3)0.030 (3)0.062 (4)0.004 (2)0.002 (2)0.002 (2)
C11B0.056 (6)0.038 (5)0.078 (7)0.004 (4)0.006 (5)0.002 (5)
C21B0.060 (6)0.033 (5)0.084 (7)0.003 (4)0.020 (5)0.008 (4)
O21B0.062 (4)0.064 (4)0.067 (4)0.009 (3)0.016 (3)0.016 (3)
O31B0.068 (4)0.050 (3)0.068 (4)0.013 (3)0.002 (3)0.015 (3)
C51B0.046 (5)0.036 (5)0.079 (6)0.009 (4)0.008 (4)0.005 (4)
O51B0.041 (3)0.057 (4)0.059 (4)0.007 (3)0.001 (3)0.005 (3)
C61B0.050 (5)0.048 (6)0.093 (7)0.015 (4)0.000 (5)0.012 (5)
O61B0.069 (4)0.047 (4)0.090 (5)0.013 (3)0.023 (3)0.011 (3)
O41B0.051 (4)0.031 (3)0.076 (4)0.005 (3)0.003 (3)0.014 (3)
C12B0.049 (5)0.033 (4)0.079 (7)0.003 (4)0.004 (4)0.011 (4)
C22B0.058 (6)0.048 (6)0.084 (8)0.002 (5)0.006 (5)0.001 (5)
O22B0.065 (4)0.045 (4)0.090 (5)0.004 (3)0.012 (3)0.007 (3)
C32B0.043 (5)0.046 (5)0.063 (6)0.005 (4)0.001 (4)0.019 (4)
O32B0.066 (4)0.069 (4)0.068 (4)0.015 (3)0.011 (3)0.012 (3)
C52B0.052 (5)0.057 (6)0.058 (6)0.004 (4)0.006 (4)0.014 (4)
O52B0.067 (4)0.056 (4)0.080 (5)0.007 (3)0.016 (3)0.027 (3)
C62B0.090 (9)0.133 (12)0.066 (8)0.031 (8)0.012 (6)0.026 (7)
O42B0.022 (3)0.048 (3)0.071 (4)0.006 (2)0.003 (2)0.016 (3)
O23B0.039 (3)0.045 (3)0.072 (4)0.001 (3)0.004 (3)0.001 (3)
C33B0.041 (4)0.047 (5)0.055 (6)0.001 (4)0.006 (4)0.008 (4)
O33B0.072 (4)0.047 (4)0.069 (4)0.009 (3)0.008 (3)0.010 (3)
C53B0.035 (4)0.057 (6)0.062 (6)0.006 (4)0.002 (4)0.006 (4)
O53B0.038 (3)0.062 (4)0.062 (4)0.003 (3)0.008 (2)0.009 (3)
C63B0.064 (6)0.083 (7)0.063 (7)0.007 (6)0.012 (4)0.005 (5)
O63B0.087 (5)0.086 (6)0.106 (6)0.018 (5)0.018 (4)0.022 (4)
O43B0.032 (3)0.047 (3)0.071 (4)0.001 (3)0.004 (2)0.004 (3)
C14B0.044 (5)0.040 (5)0.071 (6)0.006 (4)0.010 (4)0.006 (4)
C24B0.063 (6)0.038 (5)0.050 (6)0.007 (4)0.010 (4)0.003 (4)
O24B0.067 (4)0.049 (4)0.059 (4)0.012 (3)0.005 (3)0.002 (3)
O34B0.063 (4)0.064 (4)0.051 (4)0.024 (3)0.007 (3)0.005 (3)
C54B0.051 (5)0.049 (5)0.048 (5)0.001 (4)0.003 (4)0.006 (4)
O54B0.054 (4)0.054 (4)0.058 (4)0.005 (3)0.003 (3)0.013 (3)
C64B0.063 (6)0.068 (7)0.046 (6)0.003 (5)0.014 (4)0.004 (4)
O64B0.119 (6)0.066 (5)0.077 (5)0.013 (4)0.001 (4)0.020 (4)
O44B0.043 (3)0.039 (3)0.061 (4)0.002 (3)0.001 (2)0.011 (3)
C25B0.050 (5)0.044 (5)0.051 (6)0.004 (4)0.002 (4)0.000 (4)
O25B0.057 (4)0.052 (4)0.070 (4)0.006 (3)0.001 (3)0.009 (3)
O35B0.065 (4)0.057 (4)0.068 (4)0.011 (3)0.016 (3)0.003 (3)
C55B0.057 (5)0.048 (6)0.059 (6)0.005 (4)0.000 (4)0.006 (4)
O55B0.067 (4)0.042 (3)0.059 (4)0.005 (3)0.002 (3)0.017 (3)
C65B0.103 (9)0.081 (8)0.069 (7)0.018 (7)0.025 (6)0.001 (6)
O65B0.121 (7)0.151 (9)0.069 (6)0.002 (7)0.013 (5)0.008 (5)
O45B0.039 (3)0.040 (3)0.065 (4)0.001 (2)0.003 (2)0.006 (3)
C16B0.037 (5)0.050 (5)0.061 (6)0.002 (4)0.013 (4)0.004 (4)
C26B0.047 (5)0.050 (5)0.076 (7)0.002 (4)0.002 (4)0.013 (5)
O26B0.064 (4)0.060 (4)0.083 (5)0.015 (3)0.009 (3)0.002 (4)
C36B0.050 (5)0.047 (5)0.043 (5)0.008 (4)0.004 (4)0.008 (4)
O36B0.075 (4)0.056 (4)0.077 (5)0.002 (3)0.019 (4)0.014 (3)
C46B0.032 (4)0.052 (5)0.070 (6)0.000 (4)0.007 (4)0.013 (5)
C56B0.049 (5)0.057 (5)0.054 (6)0.002 (5)0.001 (4)0.005 (4)
O56B0.056 (3)0.051 (3)0.058 (4)0.001 (3)0.017 (3)0.000 (3)
C66B0.097 (9)0.065 (6)0.061 (7)0.001 (6)0.005 (5)0.009 (5)
O46B0.048 (3)0.042 (4)0.066 (4)0.004 (3)0.009 (3)0.002 (3)
Geometric parameters (Å, º) top
C11A—O51A1.397 (10)C33B—C43B1.547 (13)
C11A—O46A1.410 (10)C33B—H33B0.9800
C11A—C21A1.492 (13)O33B—H33H0.8200
C11A—H11A0.9800C43B—O43B1.417 (10)
C21A—O21A1.449 (11)C43B—C53B1.533 (12)
C21A—C31A1.527 (13)C43B—H43B0.9800
C21A—H21A0.9800C53B—O53B1.428 (11)
O21A—H21O0.8200C53B—C63B1.544 (14)
C31A—O31A1.431 (11)C53B—H53B0.9800
C31A—C41A1.520 (13)C63B—O63B1.401 (14)
C31A—H31A0.9800C63B—H63B0.9700
O31A—H31O0.8200C63B—HB630.9700
C41A—O41A1.409 (11)O63B—H63H0.8200
C41A—C51A1.519 (13)O43B—C14B1.428 (11)
C41A—H41A0.9800C14B—O54B1.433 (11)
C51A—O51A1.443 (11)C14B—C24B1.480 (14)
C51A—C61A1.489 (14)C14B—H14B0.9800
C51A—H51A0.9800C24B—O24B1.431 (11)
C61A—O61A1.389 (13)C24B—C34B1.489 (13)
C61A—H61A0.9700C24B—H24B0.9800
C61A—HA610.9700O24B—H24H0.8200
O61A—H61O0.8200C34B—O34B1.413 (10)
O41A—C12A1.430 (10)C34B—C44B1.483 (12)
C12A—O52A1.441 (13)C34B—H34B0.9800
C12A—C22A1.503 (15)O34B—H34H0.8200
C12A—H12A0.9800C44B—O44B1.446 (10)
C22A—O22A1.423 (13)C44B—C54B1.514 (12)
C22A—C32A1.505 (14)C44B—H44B0.9800
C22A—H22A0.9800C54B—O54B1.431 (11)
O22A—H22O0.8200C54B—C64B1.526 (13)
C32A—O32A1.434 (11)C54B—H54B0.9800
C32A—C42A1.521 (13)C64B—O64B1.443 (13)
C32A—H32A0.9800C64B—H64B0.9700
O32A—H32O0.8200C64B—HB640.9700
C42A—O42A1.440 (11)O64B—H64H0.8200
C42A—C52A1.500 (13)O44B—C15B1.423 (11)
C42A—H42A0.9800C15B—O55B1.395 (11)
C52A—O52A1.440 (13)C15B—C25B1.541 (13)
C52A—C62A1.524 (17)C15B—H15B0.9800
C52A—H52A0.9800C25B—O25B1.428 (11)
C62A—O82A1.11 (5)C25B—C35B1.507 (13)
C62A—O62A1.35 (2)C25B—H25B0.9800
C62A—O72A1.45 (3)O25B—H25H0.8200
O42A—C13A1.394 (11)C35B—O35B1.423 (11)
C13A—O53A1.415 (11)C35B—C45B1.497 (12)
C13A—C23A1.521 (13)C35B—H35B0.9800
C13A—H13A0.9800O35B—H35H0.8200
C23A—O23A1.432 (11)C45B—O45B1.435 (11)
C23A—C33A1.481 (12)C45B—C55B1.538 (13)
C23A—H23A0.9800C45B—H45B0.9800
O23A—H23O0.8200C55B—O55B1.434 (11)
C33A—O33A1.419 (11)C55B—C65B1.518 (15)
C33A—C43A1.526 (12)C55B—H55B0.9800
C33A—H33A0.9800C65B—O65B1.373 (16)
O33A—H33O0.8200C65B—H65B0.9700
C43A—O43A1.429 (10)C65B—HB650.9700
C43A—C53A1.523 (13)O65B—H65H0.8200
C43A—H43A0.9800O45B—C16B1.407 (10)
C53A—O53A1.419 (11)C16B—O56B1.411 (11)
C53A—C63A1.494 (16)C16B—C26B1.528 (13)
C53A—H53A0.9800C16B—H16B0.9800
C63A—O73A1.30 (3)C26B—O26B1.386 (12)
C63A—O63A1.43 (3)C26B—C36B1.481 (13)
O43A—C14A1.411 (10)C26B—H26B0.9800
C14A—O54A1.418 (11)O26B—H26H0.8200
C14A—C24A1.512 (14)C36B—O36B1.430 (11)
C14A—H14A0.9800C36B—C46B1.529 (13)
C24A—O24A1.436 (11)C36B—H36B0.9800
C24A—C34A1.502 (13)O36B—H36H0.8200
C24A—H24A0.9800C46B—O46B1.460 (11)
O24A—H24O0.8200C46B—C56B1.485 (13)
C34A—O34A1.435 (10)C46B—H46B0.9800
C34A—C44A1.514 (12)C56B—O56B1.439 (12)
C34A—H34A0.9800C56B—C66B1.513 (15)
O34A—H34O0.8200C56B—H56B0.9800
C44A—O44A1.421 (10)C66B—O76B1.22 (3)
C44A—C54A1.533 (12)C66B—O66B1.39 (2)
C44A—H44A0.9800C66B—O86B1.51 (5)
C54A—O54A1.415 (10)O1A_1—C1A_11.450 (2)
C54A—C64A1.533 (13)C1A_1—C2A_11.540 (2)
C54A—H54A0.9800C1A_1—H1A_10.9700
C64A—O64A1.399 (12)C1A_1—H1B_10.9700
C64A—H64A0.9700C2A_1—C3A_11.540 (2)
C64A—HA640.9700C2A_1—H2A_10.9700
O64A—H64O0.8200C2A_1—H2B_10.9700
O44A—C15A1.425 (10)C3A_1—C4A_11.540 (2)
C15A—O55A1.404 (10)C3A_1—H3A_10.9700
C15A—C25A1.515 (13)C3A_1—H3B_10.9700
C15A—H15A0.9800C4A_1—C5A_11.540 (2)
C25A—O25A1.445 (11)C4A_1—H4A_10.9700
C25A—C35A1.484 (13)C4A_1—H4B_10.9700
C25A—H25A0.9800C5A_1—C6A_11.540 (2)
O25A—H25O0.8200C5A_1—H5A_10.9700
C35A—O35A1.439 (11)C5A_1—H5B_10.9700
C35A—C45A1.480 (12)C6A_1—C7A_11.540 (2)
C35A—H35A0.9800C6A_1—H6A_10.9700
O35A—H35O0.8200C6A_1—H6B_10.9700
C45A—O45A1.430 (11)C7A_1—C8A_11.540 (2)
C45A—C55A1.518 (13)C7A_1—H7A_10.9700
C45A—H45A0.9800C7A_1—H7B_10.9700
C55A—O55A1.452 (11)C8A_1—C9A_11.540 (2)
C55A—C65A1.518 (14)C8A_1—H8A_10.9700
C55A—H55A0.9800C8A_1—H8B_10.9700
C65A—O65A1.426 (13)C9A_1—C10A_11.540 (2)
C65A—H65A0.9700C9A_1—H9A_10.9700
C65A—HA650.9700C9A_1—H9B_10.9700
O65A—H65O0.8200C10A_1—C11A_11.540 (2)
O45A—C16A1.412 (11)C10A_1—H10A_10.9700
C16A—O56A1.422 (11)C10A_1—H10B_10.9700
C16A—C26A1.486 (13)C11A_1—H11A_10.9600
C16A—H16A0.9800C11A_1—H11B_10.9600
C26A—O26A1.423 (11)C11A_1—H11C_10.9600
C26A—C36A1.514 (13)O1B_1—C1B_11.450 (2)
C26A—H26A0.9800C1B_1—C2B_11.540 (2)
O26A—H26O0.8200C1B_1—H1C_10.9700
C36A—O36A1.427 (11)C1B_1—H1D_10.9700
C36A—C46A1.509 (12)C2B_1—C3B_11.540 (2)
C36A—H36A0.9800C2B_1—H2C_10.9700
O36A—H36O0.8200C2B_1—H2D_10.9700
C46A—O46A1.437 (11)C3B_1—C4B_11.540 (2)
C46A—C56A1.513 (14)C3B_1—H3C_10.9700
C46A—H46A0.9800C3B_1—H3D_10.9700
C56A—O56A1.441 (11)C4B_1—C5B_11.540 (2)
C56A—C66A1.572 (15)C4B_1—H4C_10.9700
C56A—H56A0.9800C4B_1—H4D_10.9700
C66A—O76A1.28 (7)C5B_1—C6B_11.540 (2)
C66A—O66A1.59 (3)C5B_1—H5C_10.9700
C66A—O86A1.66 (3)C5B_1—H5D_10.9700
C11B—O46B1.414 (11)C6B_1—C7B_11.540 (2)
C11B—O51B1.435 (12)C6B_1—H6C_10.9700
C11B—C21B1.490 (14)C6B_1—H6D_10.9700
C11B—H11B0.9800C7B_1—C8B_11.540 (2)
C21B—O21B1.406 (12)C7B_1—H7C_10.9700
C21B—C31B1.536 (13)C7B_1—H7D_10.9700
C21B—H21B0.9800C8B_1—C9B_11.540 (2)
O21B—H21H0.8200C8B_1—H8C_10.9700
C31B—O31B1.378 (11)C8B_1—H8D_10.9700
C31B—C41B1.533 (12)C9B_1—C10B_11.540 (2)
C31B—H31B0.9800C9B_1—H9C_10.9700
O31B—H31H0.8200C9B_1—H9D_10.9700
C41B—O41B1.430 (10)C10B_1—C11B_11.540 (2)
C41B—C51B1.553 (13)C10B_1—H10C_10.9700
C41B—H41B0.9800C10B_1—H10D_10.9700
C51B—O51B1.440 (10)C11B_1—H11D_10.9600
C51B—C61B1.459 (14)C11B_1—H11E_10.9600
C51B—H51B0.9800C11B_1—H11F_10.9600
C61B—O61B1.433 (12)O1C_1—C1C_11.450 (2)
C61B—H61B0.9700C1C_1—C2C_11.540 (2)
C61B—HB610.9700C1C_1—H1E_10.9700
O61B—H61H0.8200C1C_1—H1F_10.9700
O41B—C12B1.393 (11)C2C_1—C3C_11.540 (2)
C12B—O52B1.398 (12)C2C_1—H2E_10.9700
C12B—C22B1.482 (14)C2C_1—H2F_10.9700
C12B—H12B0.9800C3C_1—C4C_11.540 (2)
C22B—O22B1.439 (13)C3C_1—H3E_10.9700
C22B—C32B1.517 (14)C3C_1—H3F_10.9700
C22B—H22B0.9800C4C_1—C5C_11.540 (2)
O22B—H22H0.8200C4C_1—H4E_10.9700
C32B—O32B1.427 (11)C4C_1—H4F_10.9700
C32B—C42B1.510 (13)C5C_1—C6C_11.540 (2)
C32B—H32B0.9800C5C_1—H5E_10.9700
O32B—H32H0.8200C5C_1—H5F_10.9700
C42B—O42B1.437 (10)C6C_1—C7C_11.540 (2)
C42B—C52B1.523 (13)C6C_1—H6E_10.9700
C42B—H42B0.9800C6C_1—H6F_10.9700
C52B—O52B1.435 (12)C7C_1—C8C_11.540 (2)
C52B—C62B1.525 (16)C7C_1—H7E_10.9700
C52B—H52B0.9800C7C_1—H7F_10.9700
C62B—O72B1.28 (2)C8C_1—C9C_11.540 (2)
C62B—O62B1.36 (3)C8C_1—H8E_10.9700
C62B—O82B1.39 (5)C8C_1—H8F_10.9700
O42B—C13B1.411 (10)C9C_1—C10C_11.540 (2)
C13B—O53B1.431 (10)C9C_1—H9E_10.9700
C13B—C23B1.505 (12)C9C_1—H9F_10.9700
C13B—H13B0.9800C10C_1—C11C_11.540 (2)
C23B—O23B1.410 (10)C10C_1—H10E_10.9700
C23B—C33B1.522 (12)C10C_1—H10F_10.9700
C23B—H23B0.9800C11C_1—H11I_10.9600
O23B—H23H0.8200C11C_1—H11J_10.9600
C33B—O33B1.414 (11)C11C_1—H11K_10.9600
O51A—C11A—O46A111.1 (6)O43B—C43B—C53B108.8 (7)
O51A—C11A—C21A110.3 (7)O43B—C43B—C33B106.4 (6)
O46A—C11A—C21A108.2 (7)C53B—C43B—C33B111.2 (7)
O51A—C11A—H11A109.1O43B—C43B—H43B110.1
O46A—C11A—H11A109.1C53B—C43B—H43B110.1
C21A—C11A—H11A109.1C33B—C43B—H43B110.1
O21A—C21A—C11A111.0 (7)O53B—C53B—C43B112.2 (7)
O21A—C21A—C31A110.5 (7)O53B—C53B—C63B106.3 (7)
C11A—C21A—C31A110.3 (7)C43B—C53B—C63B111.2 (8)
O21A—C21A—H21A108.3O53B—C53B—H53B109.0
C11A—C21A—H21A108.3C43B—C53B—H53B109.0
C31A—C21A—H21A108.3C63B—C53B—H53B109.0
C21A—O21A—H21O109.5C53B—O53B—C13B114.0 (6)
O31A—C31A—C41A110.3 (7)O63B—C63B—C53B113.2 (8)
O31A—C31A—C21A109.5 (7)O63B—C63B—H63B108.9
C41A—C31A—C21A108.4 (7)C53B—C63B—H63B108.9
O31A—C31A—H31A109.6O63B—C63B—HB63108.9
C41A—C31A—H31A109.6C53B—C63B—HB63108.9
C21A—C31A—H31A109.6H63B—C63B—HB63107.7
C31A—O31A—H31O109.5C63B—O63B—H63H109.5
O41A—C41A—C51A109.2 (7)C43B—O43B—C14B120.4 (6)
O41A—C41A—C31A105.7 (7)O43B—C14B—O54B109.0 (7)
C51A—C41A—C31A111.8 (7)O43B—C14B—C24B107.9 (7)
O41A—C41A—H41A110.0O54B—C14B—C24B109.8 (7)
C51A—C41A—H41A110.0O43B—C14B—H14B110.1
C31A—C41A—H41A110.0O54B—C14B—H14B110.1
O51A—C51A—C61A107.1 (7)C24B—C14B—H14B110.1
O51A—C51A—C41A111.5 (7)O24B—C24B—C14B109.8 (7)
C61A—C51A—C41A112.7 (8)O24B—C24B—C34B111.5 (7)
O51A—C51A—H51A108.5C14B—C24B—C34B110.7 (7)
C61A—C51A—H51A108.5O24B—C24B—H24B108.3
C41A—C51A—H51A108.5C14B—C24B—H24B108.3
C11A—O51A—C51A114.0 (6)C34B—C24B—H24B108.3
O61A—C61A—C51A114.0 (9)C24B—O24B—H24H109.5
O61A—C61A—H61A108.8O34B—C34B—C44B109.3 (6)
C51A—C61A—H61A108.8O34B—C34B—C24B112.8 (7)
O61A—C61A—HA61108.7C44B—C34B—C24B109.8 (7)
C51A—C61A—HA61108.7O34B—C34B—H34B108.3
H61A—C61A—HA61107.6C44B—C34B—H34B108.3
C61A—O61A—H61O109.5C24B—C34B—H34B108.3
C41A—O41A—C12A118.9 (6)C34B—O34B—H34H109.5
O41A—C12A—O52A109.0 (8)O44B—C44B—C34B107.4 (6)
O41A—C12A—C22A109.2 (7)O44B—C44B—C54B108.4 (7)
O52A—C12A—C22A109.0 (7)C34B—C44B—C54B113.4 (7)
O41A—C12A—H12A109.9O44B—C44B—H44B109.2
O52A—C12A—H12A109.9C34B—C44B—H44B109.2
C22A—C12A—H12A109.9C54B—C44B—H44B109.2
O22A—C22A—C12A110.1 (8)O54B—C54B—C44B111.4 (7)
O22A—C22A—C32A110.2 (8)O54B—C54B—C64B106.9 (7)
C12A—C22A—C32A110.6 (8)C44B—C54B—C64B113.3 (7)
O22A—C22A—H22A108.6O54B—C54B—H54B108.4
C12A—C22A—H22A108.6C44B—C54B—H54B108.4
C32A—C22A—H22A108.6C64B—C54B—H54B108.4
C22A—O22A—H22O109.5C54B—O54B—C14B114.2 (6)
O32A—C32A—C22A110.9 (8)O64B—C64B—C54B110.3 (7)
O32A—C32A—C42A107.8 (7)O64B—C64B—H64B109.6
C22A—C32A—C42A111.4 (7)C54B—C64B—H64B109.6
O32A—C32A—H32A108.9O64B—C64B—HB64109.6
C22A—C32A—H32A108.9C54B—C64B—HB64109.6
C42A—C32A—H32A108.9H64B—C64B—HB64108.1
C32A—O32A—H32O109.5C64B—O64B—H64H109.5
O42A—C42A—C52A110.3 (7)C15B—O44B—C44B119.5 (6)
O42A—C42A—C32A105.3 (6)O55B—C15B—O44B111.7 (7)
C52A—C42A—C32A112.2 (7)O55B—C15B—C25B109.8 (7)
O42A—C42A—H42A109.6O44B—C15B—C25B105.5 (7)
C52A—C42A—H42A109.6O55B—C15B—H15B109.9
C32A—C42A—H42A109.6O44B—C15B—H15B109.9
O52A—C52A—C42A112.0 (8)C25B—C15B—H15B109.9
O52A—C52A—C62A106.5 (8)O25B—C25B—C35B113.1 (7)
C42A—C52A—C62A110.4 (8)O25B—C25B—C15B110.9 (7)
O52A—C52A—H52A109.3C35B—C25B—C15B110.2 (7)
C42A—C52A—H52A109.3O25B—C25B—H25B107.4
C62A—C52A—H52A109.3C35B—C25B—H25B107.4
C52A—O52A—C12A114.3 (6)C15B—C25B—H25B107.4
O82A—C62A—O62A95 (3)C25B—O25B—H25H109.5
O82A—C62A—O72A116 (3)O35B—C35B—C45B108.5 (7)
O62A—C62A—O72A26.8 (13)O35B—C35B—C25B110.6 (7)
O82A—C62A—C52A107 (3)C45B—C35B—C25B110.0 (7)
O62A—C62A—C52A110.6 (14)O35B—C35B—H35B109.3
O72A—C62A—C52A115.3 (14)C45B—C35B—H35B109.3
C13A—O42A—C42A119.4 (6)C25B—C35B—H35B109.3
O42A—C13A—O53A111.5 (7)C35B—O35B—H35H109.5
O42A—C13A—C23A106.3 (7)O45B—C45B—C35B108.1 (7)
O53A—C13A—C23A108.6 (7)O45B—C45B—C55B107.5 (7)
O42A—C13A—H13A110.1C35B—C45B—C55B110.8 (7)
O53A—C13A—H13A110.1O45B—C45B—H45B110.1
C23A—C13A—H13A110.1C35B—C45B—H45B110.1
O23A—C23A—C33A112.9 (7)C55B—C45B—H45B110.1
O23A—C23A—C13A109.3 (7)O55B—C55B—C65B105.2 (8)
C33A—C23A—C13A110.5 (7)O55B—C55B—C45B112.0 (7)
O23A—C23A—H23A108.0C65B—C55B—C45B113.9 (8)
C33A—C23A—H23A108.0O55B—C55B—H55B108.5
C13A—C23A—H23A108.0C65B—C55B—H55B108.5
C23A—O23A—H23O109.5C45B—C55B—H55B108.5
O33A—C33A—C23A111.4 (7)C15B—O55B—C55B114.9 (6)
O33A—C33A—C43A108.1 (7)O65B—C65B—C55B109.9 (10)
C23A—C33A—C43A109.6 (7)O65B—C65B—H65B109.7
O33A—C33A—H33A109.2C55B—C65B—H65B109.7
C23A—C33A—H33A109.2O65B—C65B—HB65109.7
C43A—C33A—H33A109.2C55B—C65B—HB65109.7
C33A—O33A—H33O109.5H65B—C65B—HB65108.2
O43A—C43A—C53A109.2 (7)C65B—O65B—H65H109.5
O43A—C43A—C33A108.4 (6)C16B—O45B—C45B118.3 (6)
C53A—C43A—C33A111.6 (7)O45B—C16B—O56B111.6 (7)
O43A—C43A—H43A109.2O45B—C16B—C26B107.0 (7)
C53A—C43A—H43A109.2O56B—C16B—C26B111.1 (8)
C33A—C43A—H43A109.2O45B—C16B—H16B109.0
O53A—C53A—C63A109.0 (8)O56B—C16B—H16B109.0
O53A—C53A—C43A111.2 (7)C26B—C16B—H16B109.0
C63A—C53A—C43A114.0 (9)O26B—C26B—C36B112.9 (8)
O53A—C53A—H53A107.5O26B—C26B—C16B111.3 (8)
C63A—C53A—H53A107.5C36B—C26B—C16B108.9 (7)
C43A—C53A—H53A107.5O26B—C26B—H26B107.9
C13A—O53A—C53A114.5 (6)C36B—C26B—H26B107.9
O73A—C63A—O63A111.3 (18)C16B—C26B—H26B107.9
O73A—C63A—C53A109.5 (18)C26B—O26B—H26H109.5
O63A—C63A—C53A111.7 (13)O36B—C36B—C26B109.5 (7)
C14A—O43A—C43A120.5 (6)O36B—C36B—C46B110.5 (7)
O43A—C14A—O54A111.6 (7)C26B—C36B—C46B110.9 (7)
O43A—C14A—C24A108.6 (7)O36B—C36B—H36B108.6
O54A—C14A—C24A110.7 (7)C26B—C36B—H36B108.6
O43A—C14A—H14A108.7C46B—C36B—H36B108.6
O54A—C14A—H14A108.7C36B—O36B—H36H109.5
C24A—C14A—H14A108.7O46B—C46B—C56B108.2 (7)
O24A—C24A—C34A112.0 (7)O46B—C46B—C36B106.2 (7)
O24A—C24A—C14A109.7 (7)C56B—C46B—C36B113.1 (8)
C34A—C24A—C14A108.7 (7)O46B—C46B—H46B109.8
O24A—C24A—H24A108.8C56B—C46B—H46B109.8
C34A—C24A—H24A108.8C36B—C46B—H46B109.8
C14A—C24A—H24A108.8O56B—C56B—C46B111.9 (7)
C24A—O24A—H24O109.5O56B—C56B—C66B107.6 (7)
O34A—C34A—C24A108.4 (7)C46B—C56B—C66B113.4 (8)
O34A—C34A—C44A110.1 (6)O56B—C56B—H56B107.9
C24A—C34A—C44A110.0 (7)C46B—C56B—H56B107.9
O34A—C34A—H34A109.4C66B—C56B—H56B107.9
C24A—C34A—H34A109.4C16B—O56B—C56B113.3 (6)
C44A—C34A—H34A109.4O76B—C66B—O66B95.7 (17)
C34A—O34A—H34O109.5O76B—C66B—O86B117 (2)
O44A—C44A—C34A107.6 (6)O66B—C66B—O86B22.1 (17)
O44A—C44A—C54A108.7 (6)O76B—C66B—C56B117.0 (16)
C34A—C44A—C54A111.0 (7)O66B—C66B—C56B114.6 (12)
O44A—C44A—H44A109.8O86B—C66B—C56B105 (2)
C34A—C44A—H44A109.8C11B—O46B—C46B120.5 (6)
C54A—C44A—H44A109.8O1A_1—C1A_1—C2A_1114.1 (4)
O54A—C54A—C64A106.7 (6)O1A_1—C1A_1—H1A_1108.7
O54A—C54A—C44A111.3 (6)C2A_1—C1A_1—H1A_1108.7
C64A—C54A—C44A111.6 (7)O1A_1—C1A_1—H1B_1108.7
O54A—C54A—H54A109.0C2A_1—C1A_1—H1B_1108.7
C64A—C54A—H54A109.0H1A_1—C1A_1—H1B_1107.6
C44A—C54A—H54A109.0C3A_1—C2A_1—C1A_1110.5 (3)
C54A—O54A—C14A113.1 (6)C3A_1—C2A_1—H2A_1109.5
O64A—C64A—C54A113.3 (7)C1A_1—C2A_1—H2A_1109.6
O64A—C64A—H64A108.9C3A_1—C2A_1—H2B_1109.6
C54A—C64A—H64A108.9C1A_1—C2A_1—H2B_1109.6
O64A—C64A—HA64108.9H2A_1—C2A_1—H2B_1108.1
C54A—C64A—HA64108.9C2A_1—C3A_1—C4A_1110.5 (3)
H64A—C64A—HA64107.7C2A_1—C3A_1—H3A_1109.6
C64A—O64A—H64O109.5C4A_1—C3A_1—H3A_1109.5
C44A—O44A—C15A120.8 (6)C2A_1—C3A_1—H3B_1109.5
O55A—C15A—O44A110.0 (6)C4A_1—C3A_1—H3B_1109.5
O55A—C15A—C25A110.2 (7)H3A_1—C3A_1—H3B_1108.1
O44A—C15A—C25A107.5 (6)C3A_1—C4A_1—C5A_1110.4 (3)
O55A—C15A—H15A109.7C3A_1—C4A_1—H4A_1109.6
O44A—C15A—H15A109.7C5A_1—C4A_1—H4A_1109.6
C25A—C15A—H15A109.7C3A_1—C4A_1—H4B_1109.6
O25A—C25A—C35A112.6 (7)C5A_1—C4A_1—H4B_1109.6
O25A—C25A—C15A109.1 (7)H4A_1—C4A_1—H4B_1108.1
C35A—C25A—C15A109.3 (7)C6A_1—C5A_1—C4A_1110.5 (3)
O25A—C25A—H25A108.6C6A_1—C5A_1—H5A_1109.5
C35A—C25A—H25A108.6C4A_1—C5A_1—H5A_1109.6
C15A—C25A—H25A108.6C6A_1—C5A_1—H5B_1109.6
C25A—O25A—H25O109.5C4A_1—C5A_1—H5B_1109.5
O35A—C35A—C45A110.1 (7)H5A_1—C5A_1—H5B_1108.1
O35A—C35A—C25A110.5 (7)C5A_1—C6A_1—C7A_1110.5 (3)
C45A—C35A—C25A110.9 (7)C5A_1—C6A_1—H6A_1109.6
O35A—C35A—H35A108.4C7A_1—C6A_1—H6A_1109.6
C45A—C35A—H35A108.4C5A_1—C6A_1—H6B_1109.5
C25A—C35A—H35A108.4C7A_1—C6A_1—H6B_1109.5
C35A—O35A—H35O109.5H6A_1—C6A_1—H6B_1108.1
O45A—C45A—C35A108.3 (7)C6A_1—C7A_1—C8A_1110.5 (3)
O45A—C45A—C55A108.0 (6)C6A_1—C7A_1—H7A_1109.6
C35A—C45A—C55A112.6 (7)C8A_1—C7A_1—H7A_1109.6
O45A—C45A—H45A109.3C6A_1—C7A_1—H7B_1109.5
C35A—C45A—H45A109.3C8A_1—C7A_1—H7B_1109.5
C55A—C45A—H45A109.3H7A_1—C7A_1—H7B_1108.1
O55A—C55A—C45A112.4 (7)C7A_1—C8A_1—C9A_1110.5 (3)
O55A—C55A—C65A105.7 (7)C7A_1—C8A_1—H8A_1109.6
C45A—C55A—C65A114.7 (8)C9A_1—C8A_1—H8A_1109.6
O55A—C55A—H55A107.9C7A_1—C8A_1—H8B_1109.5
C45A—C55A—H55A107.9C9A_1—C8A_1—H8B_1109.6
C65A—C55A—H55A107.9H8A_1—C8A_1—H8B_1108.1
C15A—O55A—C55A114.0 (6)C10A_1—C9A_1—C8A_1110.5 (3)
O65A—C65A—C55A111.6 (8)C10A_1—C9A_1—H9A_1109.6
O65A—C65A—H65A109.3C8A_1—C9A_1—H9A_1109.6
C55A—C65A—H65A109.3C10A_1—C9A_1—H9B_1109.6
O65A—C65A—HA65109.3C8A_1—C9A_1—H9B_1109.6
C55A—C65A—HA65109.3H9A_1—C9A_1—H9B_1108.1
H65A—C65A—HA65108.0C9A_1—C10A_1—C11A_1110.5 (3)
C65A—O65A—H65O109.5C9A_1—C10A_1—H10A_1109.5
C16A—O45A—C45A120.4 (6)C11A_1—C10A_1—H10A_1109.5
O45A—C16A—O56A109.3 (7)C9A_1—C10A_1—H10B_1109.5
O45A—C16A—C26A108.7 (7)C11A_1—C10A_1—H10B_1109.6
O56A—C16A—C26A110.7 (7)H10A_1—C10A_1—H10B_1108.1
O45A—C16A—H16A109.4C10A_1—C11A_1—H11A_1109.4
O56A—C16A—H16A109.4C10A_1—C11A_1—H11B_1109.5
C26A—C16A—H16A109.4H11A_1—C11A_1—H11B_1109.5
O26A—C26A—C16A110.2 (7)C10A_1—C11A_1—H11C_1109.5
O26A—C26A—C36A111.5 (7)H11A_1—C11A_1—H11C_1109.5
C16A—C26A—C36A109.7 (7)H11B_1—C11A_1—H11C_1109.5
O26A—C26A—H26A108.5O1B_1—C1B_1—C2B_1114.2 (4)
C16A—C26A—H26A108.5O1B_1—C1B_1—H1C_1108.7
C36A—C26A—H26A108.5C2B_1—C1B_1—H1C_1108.7
C26A—O26A—H26O109.5O1B_1—C1B_1—H1D_1108.7
O36A—C36A—C46A109.7 (7)C2B_1—C1B_1—H1D_1108.7
O36A—C36A—C26A111.0 (7)H1C_1—C1B_1—H1D_1107.6
C46A—C36A—C26A109.7 (7)C3B_1—C2B_1—C1B_1110.5 (3)
O36A—C36A—H36A108.8C3B_1—C2B_1—H2C_1109.6
C46A—C36A—H36A108.8C1B_1—C2B_1—H2C_1109.6
C26A—C36A—H36A108.8C3B_1—C2B_1—H2D_1109.6
C36A—O36A—H36O109.5C1B_1—C2B_1—H2D_1109.5
O46A—C46A—C36A107.9 (7)H2C_1—C2B_1—H2D_1108.1
O46A—C46A—C56A107.8 (7)C4B_1—C3B_1—C2B_1110.5 (3)
C36A—C46A—C56A111.5 (7)C4B_1—C3B_1—H3C_1109.6
O46A—C46A—H46A109.9C2B_1—C3B_1—H3C_1109.6
C36A—C46A—H46A109.9C4B_1—C3B_1—H3D_1109.5
C56A—C46A—H46A109.9C2B_1—C3B_1—H3D_1109.5
O56A—C56A—C46A112.6 (7)H3C_1—C3B_1—H3D_1108.1
O56A—C56A—C66A104.7 (8)C3B_1—C4B_1—C5B_1110.5 (3)
C46A—C56A—C66A113.7 (8)C3B_1—C4B_1—H4C_1109.6
O56A—C56A—H56A108.5C5B_1—C4B_1—H4C_1109.6
C46A—C56A—H56A108.6C3B_1—C4B_1—H4D_1109.6
C66A—C56A—H56A108.5C5B_1—C4B_1—H4D_1109.5
C16A—O56A—C56A113.1 (6)H4C_1—C4B_1—H4D_1108.1
O76A—C66A—C56A116 (3)C4B_1—C5B_1—C6B_1110.5 (3)
O76A—C66A—O66A119 (3)C4B_1—C5B_1—H5C_1109.6
C56A—C66A—O66A102.3 (12)C6B_1—C5B_1—H5C_1109.6
O76A—C66A—O86A20 (3)C4B_1—C5B_1—H5D_1109.5
C56A—C66A—O86A102.4 (11)C6B_1—C5B_1—H5D_1109.5
O66A—C66A—O86A138.6 (14)H5C_1—C5B_1—H5D_1108.1
C11A—O46A—C46A119.0 (6)C5B_1—C6B_1—C7B_1110.5 (3)
O46B—C11B—O51B110.2 (7)C5B_1—C6B_1—H6C_1109.6
O46B—C11B—C21B108.3 (8)C7B_1—C6B_1—H6C_1109.6
O51B—C11B—C21B110.6 (7)C5B_1—C6B_1—H6D_1109.5
O46B—C11B—H11B109.2C7B_1—C6B_1—H6D_1109.6
O51B—C11B—H11B109.2H6C_1—C6B_1—H6D_1108.1
C21B—C11B—H11B109.3C8B_1—C7B_1—C6B_1110.4 (3)
O21B—C21B—C11B110.4 (8)C8B_1—C7B_1—H7C_1109.6
O21B—C21B—C31B109.6 (8)C6B_1—C7B_1—H7C_1109.6
C11B—C21B—C31B109.5 (7)C8B_1—C7B_1—H7D_1109.5
O21B—C21B—H21B109.1C6B_1—C7B_1—H7D_1109.6
C11B—C21B—H21B109.1H7C_1—C7B_1—H7D_1108.1
C31B—C21B—H21B109.1C9B_1—C8B_1—C7B_1110.5 (3)
C21B—O21B—H21H109.5C9B_1—C8B_1—H8C_1109.6
O31B—C31B—C41B110.4 (7)C7B_1—C8B_1—H8C_1109.6
O31B—C31B—C21B112.1 (7)C9B_1—C8B_1—H8D_1109.5
C41B—C31B—C21B108.7 (7)C7B_1—C8B_1—H8D_1109.5
O31B—C31B—H31B108.5H8C_1—C8B_1—H8D_1108.1
C41B—C31B—H31B108.5C8B_1—C9B_1—C10B_1110.4 (3)
C21B—C31B—H31B108.5C8B_1—C9B_1—H9C_1109.5
C31B—O31B—H31H109.5C10B_1—C9B_1—H9C_1109.5
O41B—C41B—C31B107.8 (6)C8B_1—C9B_1—H9D_1109.6
O41B—C41B—C51B107.7 (6)C10B_1—C9B_1—H9D_1109.6
C31B—C41B—C51B113.4 (7)H9C_1—C9B_1—H9D_1108.1
O41B—C41B—H41B109.3C11B_1—C10B_1—C9B_1110.5 (3)
C31B—C41B—H41B109.3C11B_1—C10B_1—H10C_1109.5
C51B—C41B—H41B109.3C9B_1—C10B_1—H10C_1109.6
O51B—C51B—C61B107.5 (7)C11B_1—C10B_1—H10D_1109.6
O51B—C51B—C41B110.9 (6)C9B_1—C10B_1—H10D_1109.5
C61B—C51B—C41B115.0 (7)H10C_1—C10B_1—H10D_1108.1
O51B—C51B—H51B107.8C10B_1—C11B_1—H11D_1109.5
C61B—C51B—H51B107.8C10B_1—C11B_1—H11E_1109.5
C41B—C51B—H51B107.8H11D_1—C11B_1—H11E_1109.5
C11B—O51B—C51B114.4 (6)C10B_1—C11B_1—H11F_1109.4
O61B—C61B—C51B111.3 (7)H11D_1—C11B_1—H11F_1109.5
O61B—C61B—H61B109.4H11E_1—C11B_1—H11F_1109.5
C51B—C61B—H61B109.4O1C_1—C1C_1—C2C_1114.2 (4)
O61B—C61B—HB61109.4O1C_1—C1C_1—H1E_1108.7
C51B—C61B—HB61109.4C2C_1—C1C_1—H1E_1108.7
H61B—C61B—HB61108.0O1C_1—C1C_1—H1F_1108.7
C61B—O61B—H61H109.5C2C_1—C1C_1—H1F_1108.7
C12B—O41B—C41B120.9 (6)H1E_1—C1C_1—H1F_1107.6
O41B—C12B—O52B110.7 (7)C1C_1—C2C_1—C3C_1110.5 (3)
O41B—C12B—C22B110.3 (7)C1C_1—C2C_1—H2E_1109.5
O52B—C12B—C22B109.8 (7)C3C_1—C2C_1—H2E_1109.5
O41B—C12B—H12B108.7C1C_1—C2C_1—H2F_1109.6
O52B—C12B—H12B108.7C3C_1—C2C_1—H2F_1109.6
C22B—C12B—H12B108.7H2E_1—C2C_1—H2F_1108.1
O22B—C22B—C12B110.5 (8)C2C_1—C3C_1—C4C_1110.5 (3)
O22B—C22B—C32B110.1 (8)C2C_1—C3C_1—H3E_1109.5
C12B—C22B—C32B109.8 (8)C4C_1—C3C_1—H3E_1109.5
O22B—C22B—H22B108.8C2C_1—C3C_1—H3F_1109.6
C12B—C22B—H22B108.8C4C_1—C3C_1—H3F_1109.6
C32B—C22B—H22B108.8H3E_1—C3C_1—H3F_1108.1
C22B—O22B—H22H109.5C5C_1—C4C_1—C3C_1110.5 (3)
O32B—C32B—C42B109.4 (7)C5C_1—C4C_1—H4E_1109.6
O32B—C32B—C22B110.1 (8)C3C_1—C4C_1—H4E_1109.6
C42B—C32B—C22B108.5 (8)C5C_1—C4C_1—H4F_1109.5
O32B—C32B—H32B109.6C3C_1—C4C_1—H4F_1109.5
C42B—C32B—H32B109.6H4E_1—C4C_1—H4F_1108.1
C22B—C32B—H32B109.6C6C_1—C5C_1—C4C_1110.5 (3)
C32B—O32B—H32H109.5C6C_1—C5C_1—H5E_1109.6
O42B—C42B—C32B108.1 (6)C4C_1—C5C_1—H5E_1109.6
O42B—C42B—C52B108.4 (7)C6C_1—C5C_1—H5F_1109.5
C32B—C42B—C52B110.6 (7)C4C_1—C5C_1—H5F_1109.5
O42B—C42B—H42B109.9H5E_1—C5C_1—H5F_1108.1
C32B—C42B—H42B109.9C5C_1—C6C_1—C7C_1110.5 (3)
C52B—C42B—H42B109.9C5C_1—C6C_1—H6E_1109.5
O52B—C52B—C42B111.3 (8)C7C_1—C6C_1—H6E_1109.5
O52B—C52B—C62B107.3 (8)C5C_1—C6C_1—H6F_1109.6
C42B—C52B—C62B112.1 (8)C7C_1—C6C_1—H6F_1109.6
O52B—C52B—H52B108.7H6E_1—C6C_1—H6F_1108.1
C42B—C52B—H52B108.7C8C_1—C7C_1—C6C_1110.4 (3)
C62B—C52B—H52B108.7C8C_1—C7C_1—H7E_1109.6
C12B—O52B—C52B113.3 (6)C6C_1—C7C_1—H7E_1109.6
O72B—C62B—O62B100 (2)C8C_1—C7C_1—H7F_1109.6
O72B—C62B—O82B123 (3)C6C_1—C7C_1—H7F_1109.5
O62B—C62B—O82B24 (2)H7E_1—C7C_1—H7F_1108.1
O72B—C62B—C52B110.7 (14)C7C_1—C8C_1—C9C_1110.5 (3)
O62B—C62B—C52B120.9 (18)C7C_1—C8C_1—H8E_1109.6
O82B—C62B—C52B101 (2)C9C_1—C8C_1—H8E_1109.5
C13B—O42B—C42B118.9 (6)C7C_1—C8C_1—H8F_1109.6
O42B—C13B—O53B109.4 (6)C9C_1—C8C_1—H8F_1109.6
O42B—C13B—C23B108.5 (6)H8E_1—C8C_1—H8F_1108.1
O53B—C13B—C23B109.9 (6)C10C_1—C9C_1—C8C_1110.5 (3)
O42B—C13B—H13B109.7C10C_1—C9C_1—H9E_1109.7
O53B—C13B—H13B109.7C8C_1—C9C_1—H9E_1109.6
C23B—C13B—H13B109.7C10C_1—C9C_1—H9F_1109.5
O23B—C23B—C13B109.8 (7)C8C_1—C9C_1—H9F_1109.5
O23B—C23B—C33B111.1 (6)H9E_1—C9C_1—H9F_1108.1
C13B—C23B—C33B109.9 (7)C11C_1—C10C_1—C9C_1110.5 (3)
O23B—C23B—H23B108.7C11C_1—C10C_1—H10E_1109.6
C13B—C23B—H23B108.7C9C_1—C10C_1—H10E_1109.6
C33B—C23B—H23B108.7C11C_1—C10C_1—H10F_1109.5
C23B—O23B—H23H109.5C9C_1—C10C_1—H10F_1109.4
O33B—C33B—C23B110.5 (7)H10E_1—C10C_1—H10F_1108.1
O33B—C33B—C43B109.9 (7)C10C_1—C11C_1—H11I_1109.4
C23B—C33B—C43B109.7 (7)C10C_1—C11C_1—H11J_1109.4
O33B—C33B—H33B108.9H11I_1—C11C_1—H11J_1109.5
C23B—C33B—H33B108.9C10C_1—C11C_1—H11K_1109.5
C43B—C33B—H33B108.9H11I_1—C11C_1—H11K_1109.5
C33B—O33B—H33H109.5H11J_1—C11C_1—H11K_1109.5
(c10Xray) top
Crystal data top
C78.5H86.4O73.2F(000) = 4660
Mr = 2221.67Dx = 1.199 Mg m3
Monoclinic, C2Synchrotron radiation, λ = 0.97260 Å
a = 28.712 (3) ÅCell parameters from 5000 reflections
b = 27.267 (3) ŵ = 0.24 mm1
c = 15.790 (2) ÅT = 277 K
β = 95.40 (1)°Parallelepiped, colourless
V = 12307 (2) Å30.35 × 0.15 × 0.15 mm
Z = 4
Data collection top
MAR 345 image plate
diffractometer
5829 reflections with I > 2σ(I)
Radiation source: LURE DW32 beam lineRint = 0.000
Si(111) monochromatorθmax = 28.6°, θmin = 4.1°
rotation method scansh = 025
5872 measured reflectionsk = 026
5872 independent reflectionsl = 1515
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.089H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.258 w = 1/[σ2(Fo2) + (0.2P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.46(Δ/σ)max = 0.098
5872 reflectionsΔρmax = 0.49 e Å3
1239 parametersΔρmin = 0.39 e Å3
1 restraintAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 10 (10)
Crystal data top
C78.5H86.4O73.2V = 12307 (2) Å3
Mr = 2221.67Z = 4
Monoclinic, C2Synchrotron radiation, λ = 0.97260 Å
a = 28.712 (3) ŵ = 0.24 mm1
b = 27.267 (3) ÅT = 277 K
c = 15.790 (2) Å0.35 × 0.15 × 0.15 mm
β = 95.40 (1)°
Data collection top
MAR 345 image plate
diffractometer
5829 reflections with I > 2σ(I)
5872 measured reflectionsRint = 0.000
5872 independent reflectionsθmax = 28.6°
Refinement top
R[F2 > 2σ(F2)] = 0.089H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.258Δρmax = 0.49 e Å3
S = 1.46Δρmin = 0.39 e Å3
5872 reflectionsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
1239 parametersAbsolute structure parameter: 10 (10)
1 restraint
Special details top

Experimental. In the X-ray structure of this rather unusual complex, some "Alert A"s remain (resolution too low,.. ) They are due to geometric limitations of the MAR image plate system during data collection thus limiting the resolution to about 1.1 angstr. and thus the number of refined parameters. Also, about the short H bonds: the thresghold limit usually admitted in protein crystallography is 2.2 − 2.3 Angstr. Not the value of 2.5 − 2.6 adopted here. So, we consider the "Alerts A" on this topic meaningless.

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
C11A_10.7378 (3)0.1755 (3)0.8086 (5)0.050 (2)*
H11A_10.71390.20010.79120.050*
C21A_10.7591 (4)0.1881 (3)0.8949 (6)0.057 (2)
H21A_10.77460.22010.89290.050*
O21A_10.7237 (2)0.1908 (2)0.9538 (4)0.0587 (16)
C31A_10.7958 (4)0.1490 (3)0.9248 (5)0.055 (2)
H31A_10.78060.11710.92980.050*
O31A_10.8195 (3)0.1628 (3)1.0050 (4)0.0717 (19)
C41A_10.8309 (3)0.1461 (3)0.8592 (5)0.045 (2)*
H41A_10.85020.17570.86260.050*
C51A_10.8073 (3)0.1405 (3)0.7678 (6)0.054 (2)
H51A_10.79310.10780.76320.050*
O51A_10.7711 (2)0.1753 (2)0.7489 (4)0.0540 (15)
C61A_10.8418 (4)0.1442 (4)0.7001 (7)0.074 (3)
H61A_10.82570.13810.64430.080*
HA61_10.86610.11970.71060.080*
O61A_10.8623 (3)0.1923 (3)0.7022 (5)0.088 (2)
O41A_10.8594 (2)0.1047 (2)0.8833 (4)0.0614 (18)
C12A_10.9099 (4)0.1103 (4)0.8922 (7)0.069 (3)
H12A_10.91820.14500.88790.080*
C22A_10.9267 (4)0.0912 (4)0.9778 (7)0.068 (3)
H22A_10.96080.09480.98550.080*
O22A_10.9074 (3)0.1178 (3)1.0433 (5)0.083 (2)
C32A_10.9147 (4)0.0358 (4)0.9858 (6)0.057 (2)
H32A_10.88070.03160.98410.050*
O32A_10.9369 (3)0.0164 (3)1.0643 (4)0.075 (2)
C42A_10.9330 (4)0.0082 (4)0.9126 (6)0.062 (3)
H42A_10.96710.00520.92120.080*
C52A_10.9181 (4)0.0316 (4)0.8269 (6)0.064 (3)
H52A_10.88440.02700.81300.080*
O52A_10.9289 (3)0.0831 (3)0.8271 (5)0.0710 (19)
C62A_10.9452 (6)0.0079 (6)0.7560 (6)0.101 (5)
O62A_10.9358 (7)0.0328 (8)0.6842 (13)0.091 (5)*0.50
O72A_10.9206 (9)0.0133 (10)0.6712 (15)0.115 (7)*0.50
O42A_10.9111 (2)0.0396 (2)0.9162 (4)0.0568 (16)
C13A_10.9392 (3)0.0819 (4)0.9159 (6)0.055 (2)*
H13A_10.97230.07290.92500.050*
C23A_10.9261 (4)0.1141 (4)0.9881 (6)0.059 (2)
H23A_10.94430.14440.98680.050*
O23A_10.9379 (2)0.0918 (3)1.0663 (4)0.0639 (17)
C33A_10.8753 (3)0.1278 (3)0.9749 (6)0.051 (2)*
H33A_10.85660.09790.97740.050*
O33A_10.8623 (3)0.1601 (3)1.0371 (4)0.0697 (19)
C43A_10.8641 (4)0.1513 (4)0.8862 (5)0.057 (3)
H43A_10.87870.18370.88520.050*
C53A_10.8812 (4)0.1196 (4)0.8161 (6)0.070 (3)
H53A_10.86280.08930.81080.080*
O53A_10.9301 (3)0.1076 (3)0.8371 (4)0.0710 (19)
C63A_10.8787 (6)0.1455 (6)0.7298 (7)0.096 (4)
O63A_10.8934 (7)0.1914 (9)0.7300 (12)0.150 (6)*0.75
O73A_10.9016 (12)0.1140 (14)0.677 (2)0.089 (9)*0.25
O43A_10.8136 (2)0.1562 (2)0.8692 (3)0.0480 (15)
C14A_10.7955 (4)0.2026 (3)0.8477 (5)0.054 (2)
H14A_10.82030.22730.85510.050*
C24A_10.7572 (4)0.2137 (3)0.9069 (6)0.058 (2)
H24A_10.74320.24580.89280.050*
O24A_10.7803 (2)0.2145 (2)0.9957 (3)0.0574 (16)
C34A_10.7205 (3)0.1750 (3)0.8989 (5)0.052 (2)
H34A_10.73430.14310.91520.050*
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C44A_10.7008 (3)0.1739 (3)0.8075 (6)0.051 (2)*
H44A_10.68300.20410.79410.050*
C54A_10.7372 (3)0.1680 (3)0.7464 (5)0.048 (2)
H54A_10.75060.13500.75310.050*
O54A_10.7743 (3)0.2036 (2)0.7638 (4)0.0581 (17)
C64A_10.7184 (4)0.1751 (4)0.6538 (6)0.070 (3)
H64A_10.74400.17200.61810.080*
HA64_10.69590.14940.63770.080*
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O44A_10.6702 (2)0.1326 (2)0.7976 (3)0.0511 (15)
C15A_10.6223 (4)0.1374 (4)0.7635 (5)0.057 (3)
H15A_10.61470.17220.75610.050*
C25A_10.5921 (4)0.1153 (4)0.8288 (6)0.058 (2)
H25A_10.55930.11740.80580.050*
O25A_10.5978 (2)0.1426 (2)0.9058 (4)0.0564 (16)
C35A_10.6045 (3)0.0624 (3)0.8413 (5)0.045 (2)
H35A_10.63730.06040.86460.050*
O35A_10.5770 (2)0.0402 (3)0.8997 (4)0.0609 (17)
C45A_10.5998 (3)0.0361 (3)0.7572 (5)0.047 (2)
H45A_10.56660.03240.73750.050*
C55A_10.6245 (4)0.0615 (4)0.6896 (5)0.056 (2)
H55A_10.65830.05730.70290.050*
O55A_10.6142 (2)0.1139 (2)0.6861 (4)0.0606 (17)
C65A_10.6114 (4)0.0424 (4)0.6024 (6)0.068 (3)
H65A_10.62510.06320.56160.080*
HA65_10.62440.00970.59780.080*
O65A_10.5628 (5)0.0402 (4)0.5814 (5)0.118 (4)
O45A_10.6204 (2)0.0117 (2)0.7723 (4)0.0529 (15)
C16A_10.5948 (3)0.0538 (3)0.7454 (6)0.049 (2)*
H16A_10.56280.04430.72500.050*
C26A_10.5937 (4)0.0869 (4)0.8192 (6)0.062 (3)
H26A_10.57680.11680.80010.080*
O26A_10.5690 (3)0.0643 (3)0.8836 (4)0.0689 (18)
C36A_10.6427 (3)0.1011 (3)0.8532 (5)0.044 (2)*
H36A_10.65970.07150.87290.050*
O36A_10.6420 (2)0.1344 (3)0.9232 (4)0.0648 (18)
C46A_10.6669 (4)0.1236 (4)0.7811 (5)0.059 (3)
H46A_10.65330.15580.76670.050*
C56A_10.6632 (4)0.0915 (4)0.7036 (5)0.058 (2)
H56A_10.68210.06200.71620.050*
O56A_10.6158 (2)0.0768 (2)0.6800 (4)0.0622 (17)
C66A_10.6807 (6)0.1172 (6)0.6252 (7)0.105 (5)
O66A_10.6869 (5)0.0773 (6)0.5583 (10)0.081 (4)*0.50
O76A_10.6502 (8)0.1672 (9)0.6127 (14)0.122 (6)*0.50
O46A_10.7158 (2)0.1290 (2)0.8110 (3)0.0495 (14)
C11B_20.8406 (4)0.1412 (3)1.3347 (6)0.055 (2)
H11B_20.87310.15001.35300.050*
C21B_20.8265 (4)0.1642 (4)1.2474 (6)0.064 (3)
H21B_20.82790.20001.25250.080*
O21B_20.8566 (3)0.1489 (2)1.1880 (4)0.0664 (18)
C31B_20.7771 (3)0.1489 (3)1.2182 (5)0.046 (2)*
H31B_20.77640.11321.21190.050*
O31B_20.7615 (2)0.1697 (2)1.1405 (4)0.0626 (17)
C41B_20.7450 (3)0.1630 (4)1.2864 (5)0.050 (2)*
H41B_20.74120.19881.28630.050*
C51B_20.7633 (3)0.1467 (3)1.3752 (5)0.053 (2)
H51B_20.76020.11101.37820.050*
O51B_20.8113 (2)0.1590 (2)1.3950 (3)0.0589 (17)
C61B_20.7376 (4)0.1692 (4)1.4460 (6)0.063 (2)
H61B_20.75010.15581.50030.080*
HB61_20.70470.16061.43730.080*
O61B_20.7422 (3)0.2212 (3)1.4477 (4)0.0729 (19)
O41B_20.7006 (2)0.1407 (2)1.2628 (4)0.0557 (15)
C12B_20.6590 (4)0.1679 (3)1.2580 (6)0.060 (3)
H12B_20.66690.20241.26870.050*
C22B_20.6344 (4)0.1635 (4)1.1701 (6)0.063 (3)
H22B_20.60540.18261.16730.080*
O22B_20.6634 (3)0.1821 (3)1.1068 (4)0.0694 (18)
C32B_20.6224 (3)0.1100 (4)1.1528 (6)0.052 (2)
H32B_20.65130.09071.15470.050*
O32B_20.5967 (3)0.1040 (3)1.0721 (4)0.0730 (19)
C42B_20.5923 (3)0.0917 (4)1.2218 (5)0.052 (2)
H42B_20.56170.10791.21520.050*
C52B_20.6164 (4)0.1022 (4)1.3098 (6)0.061 (2)
H52B_20.64420.08131.31940.080*
O52B_20.6303 (3)0.1523 (2)1.3190 (4)0.0644 (18)
C62B_20.5835 (5)0.0919 (5)1.3802 (6)0.087 (4)
O62B_20.5996 (8)0.1016 (7)1.4632 (11)0.089 (5)*0.50
O72B_20.5451 (10)0.1151 (10)1.3650 (17)0.066 (7)*0.25
O82B_20.6224 (18)0.0887 (18)1.459 (3)0.107 (12)*0.25
O42B_20.5866 (2)0.0396 (2)1.2101 (4)0.0499 (15)
C13B_20.5408 (3)0.0194 (3)1.2004 (5)0.049 (2)*
H13B_20.51760.04591.19390.050*
C23B_20.5379 (3)0.0110 (3)1.1207 (5)0.0449 (19)*
H23B_20.50670.02581.11410.050*
O23B_20.5423 (2)0.0179 (2)1.0474 (4)0.0608 (17)
C33B_20.5734 (4)0.0535 (4)1.1301 (5)0.051 (2)
H33B_20.60510.03971.13430.050*
O33B_20.5677 (3)0.0842 (2)1.0586 (4)0.0673 (19)
C43B_20.5676 (3)0.0820 (3)1.2083 (6)0.048 (2)*
H43B_20.53960.10261.20000.050*
C53B_20.5651 (4)0.0485 (3)1.2875 (5)0.053 (2)
H53B_20.59630.03491.30380.050*
O53B_20.5329 (2)0.0094 (2)1.2715 (3)0.0552 (15)
C63B_20.5493 (4)0.0778 (4)1.3627 (6)0.067 (3)
H63B_20.54830.05611.41110.080*
HB63_20.57230.10311.37830.080*
O63B_20.5055 (4)0.0999 (3)1.3456 (5)0.099 (3)
O43B_20.6085 (2)0.1122 (2)1.2247 (4)0.0571 (15)
C14B_20.6031 (4)0.1647 (3)1.2324 (5)0.055 (2)
H14B_20.57010.17381.22140.050*
C24B_20.6306 (4)0.1865 (3)1.1673 (6)0.060 (3)
H24B_20.62890.22221.17350.050*
O24B_20.6121 (2)0.1752 (2)1.0835 (4)0.0615 (17)
C34B_20.6813 (3)0.1725 (3)1.1833 (5)0.047 (2)*
H34B_20.68360.13691.17700.050*
O34B_20.7106 (3)0.1948 (2)1.1262 (4)0.0682 (19)
C44B_20.7009 (3)0.1857 (3)1.2724 (5)0.047 (2)*
H44B_20.70480.22141.27740.050*
C54B_20.6690 (3)0.1670 (4)1.3393 (5)0.057 (2)
H54B_20.67200.13131.34420.050*
O54B_20.6206 (2)0.1794 (2)1.3148 (4)0.0626 (17)
C64B_20.6813 (4)0.1899 (4)1.4256 (6)0.066 (3)
H64B_20.65780.18081.46310.080*
HB64_20.71110.17701.44970.080*
O64B_20.6842 (4)0.2432 (3)1.4217 (5)0.095 (3)
O44B_20.7453 (2)0.1621 (2)1.2882 (3)0.0516 (14)
C15B_20.7849 (3)0.1901 (4)1.3244 (6)0.052 (2)*
H15B_20.77580.22461.32850.050*
C25B_20.8214 (4)0.1857 (4)1.2641 (6)0.058 (2)
H25B_20.84880.20421.28810.050*
O25B_20.8070 (2)0.2063 (2)1.1831 (4)0.0614 (17)
C35B_20.8362 (3)0.1323 (3)1.2586 (5)0.051 (2)*
H35B_20.80930.11281.23480.050*
O35B_20.8736 (3)0.1277 (3)1.2040 (4)0.0713 (19)
C45B_20.8517 (3)0.1138 (4)1.3465 (6)0.053 (2)*
H45B_20.88100.12991.36790.050*
C55B_20.8156 (4)0.1225 (4)1.4060 (6)0.060 (3)
H55B_20.78850.10151.38940.050*
O55B_20.8002 (3)0.1730 (2)1.4046 (4)0.0641 (17)
C65B_20.8323 (6)0.1122 (6)1.4984 (7)0.097 (5)
H65B_20.80710.11851.53380.100*
HB65_20.84110.07801.50490.100*
O65B_20.8709 (5)0.1421 (5)1.5248 (6)0.134 (5)
O45B_20.8592 (2)0.0611 (2)1.3391 (3)0.0522 (15)
C16B_20.9011 (4)0.0416 (3)1.3736 (5)0.058 (3)
H16B_20.92290.06821.39090.050*
C26B_20.9207 (3)0.0108 (4)1.3055 (6)0.058 (2)
H26B_20.95000.00421.32970.050*
O26B_20.9305 (3)0.0411 (3)1.2351 (4)0.0703 (18)
C36B_20.8875 (4)0.0288 (4)1.2768 (5)0.059 (3)
H36B_20.85860.01401.25020.050*
O36B_20.9075 (3)0.0598 (2)1.2151 (4)0.071 (2)
C46B_20.8757 (3)0.0598 (4)1.3544 (6)0.054 (2)*
H46B_20.90270.08001.37410.050*
C56B_20.8622 (4)0.0296 (4)1.4250 (6)0.060 (2)
H56B_20.83130.01581.40790.050*
O56B_20.8946 (2)0.0115 (2)1.4442 (3)0.0598 (16)
C66B_20.8590 (5)0.0577 (5)1.5063 (7)0.079 (3)
O66B_20.8460 (6)0.0280 (6)1.5724 (10)0.078 (4)*0.50
O76B_20.8975 (9)0.0785 (10)1.5360 (16)0.124 (7)*0.50
O46B_20.8372 (2)0.0909 (2)1.3253 (4)0.0584 (16)
OW14_30.5295 (10)0.1535 (10)0.9337 (15)0.111 (8)*0.50
O14W_30.5121 (11)0.1399 (12)0.9212 (16)0.125 (9)*0.50
OW15_30.8470 (6)0.2351 (6)1.5719 (10)0.085 (4)*0.50
O15W_30.8405 (8)0.2551 (8)1.5016 (13)0.110 (6)*0.50
OW3_30.8961 (12)0.2459 (13)1.1527 (18)0.137 (9)*0.50
O3W_30.8802 (9)0.2640 (10)1.1582 (14)0.106 (6)*0.50
OW1_30.5875 (6)0.2244 (6)1.0036 (10)0.078 (4)*0.50
OW22_30.9999 (7)0.1097 (9)1.2853 (13)0.113 (6)*0.50
OW20_30.954 (3)0.198 (3)1.174 (4)0.17 (2)*0.25
O20W_30.9675 (8)0.1763 (9)1.1609 (14)0.109 (6)*0.50
OW5_30.5339 (7)0.0586 (8)1.5647 (12)0.101 (5)*0.50
O5W_30.50000.040 (4)1.50000.32 (4)*0.50
OW8_30.6031 (8)0.2410 (9)0.6029 (14)0.116 (6)*0.50
OW4_30.6077 (7)0.2600 (7)0.9934 (12)0.096 (5)*0.50
O4W_30.5634 (13)0.2637 (14)1.027 (2)0.168 (10)*0.50
OW16_31.0475 (12)0.0723 (14)1.425 (2)0.093 (9)*0.25
OW11_30.8836 (7)0.2333 (8)1.1180 (13)0.104 (6)*0.50
O11W_30.9056 (11)0.2342 (12)1.186 (2)0.078 (8)*0.25
O11V_30.9294 (18)0.238 (2)1.257 (3)0.131 (15)*0.25
OW25_30.5065 (7)0.1593 (8)0.9505 (13)0.099 (5)*0.50
O25W_30.5085 (11)0.1888 (12)0.897 (2)0.151 (9)*0.50
OW23_31.0419 (8)0.2359 (9)1.1451 (14)0.122 (6)*0.50
OW2_30.4949 (8)0.1855 (9)0.7752 (13)0.114 (6)*0.50
OW17_30.9243 (13)0.2803 (14)1.323 (2)0.098 (10)*0.25
OW6_30.9195 (11)0.2606 (13)1.620 (2)0.083 (8)*0.25
OW19_30.5542 (13)0.1511 (14)0.538 (2)0.095 (9)*0.25
OW10_30.9768 (13)0.1428 (14)1.151 (2)0.093 (9)*0.25
O10W_30.9889 (19)0.169 (2)1.107 (3)0.131 (14)*0.25
O10V_30.9961 (13)0.1080 (15)1.314 (2)0.102 (10)*0.25
OW13_30.9045 (11)0.2998 (13)1.502 (2)0.084 (8)*0.25
OW18_30.949 (3)0.216 (3)0.777 (5)0.18 (2)*0.25
OW12_30.917 (2)0.180 (3)1.524 (4)0.155 (18)*0.25
O1_40.6877 (12)0.0185 (14)1.4272 (15)0.168 (7)*0.398 (17)
C1_40.7216 (11)0.0047 (15)1.3709 (14)0.168 (7)*0.398 (17)
C2_40.7042 (9)0.0181 (12)1.2799 (14)0.168 (7)*0.398 (17)
H2A_40.70070.05351.27610.201*0.398 (17)
H2B_40.67360.00371.26630.201*0.398 (17)
C3_40.7367 (9)0.0012 (11)1.2131 (14)0.168 (7)*0.398 (17)
H3A_40.76810.01261.23090.201*0.398 (17)
H3B_40.73760.03441.21350.201*0.398 (17)
C4_40.7243 (8)0.0176 (11)1.1240 (14)0.168 (7)*0.398 (17)
H4A_40.69190.00931.10740.201*0.398 (17)
H4B_40.72720.05301.12160.201*0.398 (17)
C5_40.7526 (10)0.0035 (10)1.0647 (15)0.168 (7)*0.398 (17)
H5A_40.74890.03881.06760.201*0.398 (17)
H5B_40.78490.00381.08380.201*0.398 (17)
C6_40.7444 (8)0.0114 (13)0.9712 (14)0.168 (7)*0.398 (17)
H6A_40.73770.04620.97290.201*0.398 (17)
H6B_40.71490.00410.95140.201*0.398 (17)
C7_40.7747 (9)0.0058 (12)0.8961 (15)0.168 (7)*0.398 (17)
H7A_40.80390.02300.91100.201*0.398 (17)
H7B_40.78220.02870.89120.201*0.398 (17)
C8_40.7550 (11)0.0236 (19)0.8086 (14)0.168 (7)*0.398 (17)
H8A_40.72440.00910.79450.201*0.398 (17)
H8B_40.75110.05900.81010.201*0.398 (17)
C9_40.7860 (12)0.0109 (16)0.7412 (15)0.168 (7)*0.398 (17)
H9A_40.77410.03010.69210.201*0.398 (17)
H9B_40.77850.02300.72680.201*0.398 (17)
C10_40.8385 (12)0.014 (2)0.7427 (17)0.168 (7)*0.398 (17)
H10A_40.84790.00310.68910.252*0.398 (17)
H10B_40.85270.00620.78750.252*0.398 (17)
H10C_40.84820.04750.75230.252*0.398 (17)
O1_50.7120 (18)0.018 (2)1.378 (2)0.168 (7)*0.255 (16)
C1_50.7281 (16)0.006 (2)1.308 (2)0.168 (7)*0.255 (16)
C2_50.7110 (16)0.025 (2)1.228 (2)0.168 (7)*0.255 (16)
H2A_50.71370.06051.23020.201*0.255 (16)
H2B_50.67800.01741.21810.201*0.255 (16)
C3_50.7346 (13)0.0074 (16)1.149 (2)0.168 (7)*0.255 (16)
H3A_50.76770.00731.16820.201*0.255 (16)
H3B_50.72570.02681.14330.201*0.255 (16)
C4_50.7325 (13)0.0250 (16)1.064 (2)0.168 (7)*0.255 (16)
H4A_50.69980.02621.04240.201*0.255 (16)
H4B_50.74380.05851.06630.201*0.255 (16)
C5_50.7565 (14)0.0004 (16)1.002 (2)0.168 (7)*0.255 (16)
H5A_50.74660.03371.00110.201*0.255 (16)
H5B_50.78960.00081.02140.201*0.255 (16)
C6_50.7513 (12)0.0190 (16)0.910 (2)0.168 (7)*0.255 (16)
H6A_50.75100.05440.91590.201*0.255 (16)
H6B_50.71960.00990.88920.201*0.255 (16)
C7_50.7802 (13)0.010 (2)0.834 (2)0.168 (7)*0.255 (16)
H7A_50.81190.02040.85060.201*0.255 (16)
H7B_50.78140.02560.82560.201*0.255 (16)
C8_50.764 (2)0.033 (2)0.749 (2)0.168 (7)*0.255 (16)
H8A_50.73150.02520.73380.201*0.255 (16)
H8B_50.76670.06850.75450.201*0.255 (16)
C9_50.7923 (18)0.016 (3)0.680 (2)0.168 (7)*0.255 (16)
H9A_50.81430.00830.70250.201*0.255 (16)
H9B_50.81020.04400.66140.201*0.255 (16)
C10_50.763 (2)0.005 (3)0.604 (2)0.168 (7)*0.255 (16)
H10A_50.78310.01460.56160.252*0.255 (16)
H10B_50.74160.02000.58000.252*0.255 (16)
H10C_50.74570.03230.62110.252*0.255 (16)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C21A_10.089 (7)0.034 (5)0.049 (5)0.007 (4)0.015 (5)0.002 (4)
O21A_10.078 (4)0.052 (4)0.047 (4)0.001 (3)0.011 (3)0.008 (3)
C31A_10.084 (7)0.037 (5)0.041 (5)0.000 (4)0.005 (4)0.009 (4)
O31A_10.077 (5)0.083 (5)0.053 (4)0.008 (4)0.002 (3)0.005 (4)
C51A_10.074 (6)0.039 (5)0.051 (5)0.007 (4)0.024 (4)0.001 (4)
O51A_10.074 (4)0.041 (3)0.048 (3)0.005 (3)0.010 (3)0.007 (3)
C61A_10.108 (8)0.064 (7)0.051 (6)0.011 (6)0.011 (5)0.009 (5)
O61A_10.111 (6)0.075 (5)0.083 (5)0.021 (4)0.033 (4)0.008 (4)
O41A_10.086 (5)0.046 (4)0.053 (4)0.004 (3)0.011 (3)0.010 (3)
C12A_10.076 (9)0.062 (6)0.071 (7)0.013 (5)0.016 (5)0.010 (6)
C22A_10.067 (7)0.080 (8)0.059 (7)0.005 (5)0.010 (5)0.007 (5)
O22A_10.097 (6)0.078 (5)0.074 (5)0.013 (4)0.008 (4)0.002 (4)
C32A_10.080 (7)0.051 (6)0.040 (5)0.007 (4)0.012 (4)0.000 (4)
O32A_10.096 (5)0.074 (5)0.052 (4)0.025 (4)0.011 (3)0.006 (4)
C42A_10.063 (6)0.064 (6)0.059 (6)0.005 (5)0.014 (4)0.017 (5)
C52A_10.060 (6)0.074 (7)0.060 (6)0.005 (5)0.016 (4)0.012 (5)
O52A_10.074 (5)0.068 (5)0.075 (5)0.001 (3)0.026 (3)0.023 (4)
C62A_10.174 (14)0.108 (10)0.023 (5)0.023 (9)0.017 (6)0.036 (6)
O42A_10.055 (4)0.057 (4)0.058 (4)0.006 (3)0.007 (3)0.008 (3)
C23A_10.079 (7)0.058 (6)0.039 (5)0.008 (5)0.001 (4)0.005 (4)
O23A_10.083 (5)0.073 (4)0.034 (3)0.000 (3)0.001 (3)0.003 (3)
O33A_10.101 (5)0.071 (4)0.035 (3)0.011 (4)0.004 (3)0.020 (3)
C43A_10.086 (8)0.049 (6)0.037 (5)0.011 (5)0.011 (4)0.003 (4)
C53A_10.113 (10)0.067 (7)0.033 (5)0.001 (6)0.030 (5)0.002 (5)
O53A_10.075 (5)0.089 (5)0.051 (4)0.001 (4)0.019 (3)0.008 (4)
C63A_10.139 (12)0.108 (11)0.043 (6)0.027 (9)0.027 (6)0.005 (6)
O43A_10.065 (4)0.032 (3)0.047 (3)0.003 (2)0.003 (2)0.001 (2)
C14A_10.078 (6)0.037 (5)0.044 (5)0.004 (4)0.001 (4)0.013 (4)
C24A_10.093 (7)0.028 (5)0.051 (6)0.011 (4)0.004 (5)0.001 (4)
O24A_10.090 (5)0.048 (4)0.032 (3)0.003 (3)0.002 (3)0.000 (3)
C34A_10.088 (7)0.042 (5)0.026 (4)0.005 (4)0.007 (4)0.000 (4)
O34A_10.075 (4)0.086 (5)0.032 (3)0.002 (3)0.010 (3)0.015 (3)
C54A_10.083 (6)0.033 (5)0.028 (4)0.009 (4)0.003 (4)0.003 (3)
O54A_10.098 (5)0.046 (4)0.031 (3)0.004 (3)0.007 (3)0.011 (3)
C64A_10.122 (9)0.059 (7)0.030 (5)0.014 (6)0.016 (5)0.005 (4)
O64A_10.106 (5)0.064 (5)0.040 (3)0.004 (4)0.000 (3)0.010 (3)
O44A_10.079 (5)0.038 (3)0.035 (3)0.006 (3)0.003 (3)0.007 (2)
C15A_10.094 (8)0.046 (5)0.029 (5)0.011 (5)0.003 (4)0.002 (4)
C25A_10.070 (6)0.063 (6)0.040 (5)0.003 (5)0.008 (4)0.012 (5)
O25A_10.075 (4)0.057 (4)0.038 (3)0.005 (3)0.006 (3)0.008 (3)
C35A_10.056 (5)0.046 (5)0.034 (5)0.003 (4)0.006 (4)0.002 (4)
O35A_10.075 (4)0.063 (4)0.046 (4)0.018 (3)0.010 (3)0.005 (3)
C45A_10.072 (6)0.039 (5)0.027 (4)0.004 (4)0.009 (4)0.002 (4)
C55A_10.086 (7)0.053 (6)0.028 (5)0.013 (5)0.001 (4)0.000 (4)
O55A_10.097 (5)0.050 (4)0.034 (3)0.004 (3)0.003 (3)0.005 (3)
C65A_10.087 (9)0.070 (7)0.046 (6)0.023 (5)0.006 (5)0.001 (5)
O65A_10.172 (11)0.129 (8)0.048 (4)0.024 (7)0.016 (5)0.024 (5)
O45A_10.074 (4)0.039 (3)0.045 (3)0.007 (3)0.001 (3)0.007 (3)
C26A_10.085 (7)0.068 (6)0.035 (5)0.002 (5)0.021 (4)0.007 (5)
O26A_10.086 (5)0.065 (4)0.057 (4)0.009 (3)0.011 (3)0.008 (3)
O36A_10.080 (4)0.059 (4)0.058 (4)0.007 (3)0.016 (3)0.031 (3)
C46A_10.098 (8)0.046 (5)0.031 (5)0.006 (5)0.002 (4)0.011 (4)
C56A_10.088 (7)0.050 (5)0.036 (5)0.010 (5)0.005 (4)0.008 (4)
O56A_10.085 (5)0.052 (4)0.046 (4)0.008 (3)0.011 (3)0.008 (3)
C66A_10.177 (14)0.110 (11)0.034 (6)0.059 (10)0.042 (7)0.010 (6)
O46A_10.072 (4)0.030 (3)0.045 (3)0.000 (2)0.002 (3)0.002 (2)
C11B_20.073 (6)0.038 (5)0.051 (5)0.002 (4)0.009 (4)0.002 (4)
C21B_20.111 (9)0.032 (5)0.052 (6)0.017 (5)0.017 (5)0.003 (4)
O21B_20.092 (5)0.059 (4)0.050 (4)0.014 (3)0.020 (3)0.008 (3)
O31B_20.092 (5)0.060 (4)0.036 (3)0.009 (3)0.005 (3)0.014 (3)
C51B_20.071 (7)0.038 (5)0.049 (5)0.008 (4)0.007 (4)0.004 (4)
O51B_20.081 (5)0.063 (4)0.032 (3)0.001 (3)0.005 (3)0.008 (3)
C61B_20.083 (7)0.059 (6)0.048 (5)0.011 (5)0.014 (4)0.004 (5)
O61B_20.105 (6)0.054 (4)0.062 (4)0.011 (4)0.019 (3)0.006 (3)
O41B_20.070 (4)0.035 (3)0.061 (4)0.003 (3)0.004 (3)0.013 (3)
C12B_20.105 (8)0.022 (4)0.054 (6)0.007 (5)0.011 (5)0.008 (4)
C22B_20.079 (7)0.054 (6)0.056 (6)0.008 (5)0.002 (5)0.001 (5)
O22B_20.090 (5)0.049 (4)0.066 (4)0.000 (3)0.006 (3)0.011 (3)
C32B_20.061 (6)0.051 (6)0.045 (5)0.000 (4)0.007 (4)0.008 (4)
O32B_20.106 (5)0.071 (4)0.039 (4)0.013 (4)0.007 (3)0.007 (3)
C42B_20.065 (6)0.054 (6)0.036 (5)0.007 (4)0.004 (4)0.011 (4)
C52B_20.089 (7)0.047 (6)0.046 (5)0.000 (5)0.004 (4)0.019 (4)
O52B_20.086 (5)0.052 (4)0.056 (4)0.005 (3)0.011 (3)0.017 (3)
C62B_20.118 (10)0.107 (10)0.034 (5)0.036 (8)0.002 (5)0.026 (6)
O42B_20.057 (4)0.042 (4)0.051 (4)0.007 (3)0.004 (3)0.013 (3)
O23B_20.080 (5)0.060 (4)0.041 (3)0.006 (3)0.004 (3)0.005 (3)
C33B_20.067 (6)0.063 (6)0.021 (5)0.004 (4)0.004 (3)0.004 (4)
O33B_20.116 (6)0.047 (4)0.038 (4)0.006 (3)0.000 (3)0.007 (3)
C53B_20.072 (6)0.058 (6)0.029 (5)0.005 (5)0.002 (4)0.009 (4)
O53B_20.057 (4)0.065 (4)0.046 (3)0.000 (3)0.015 (2)0.004 (3)
C63B_20.085 (8)0.078 (7)0.039 (5)0.004 (6)0.010 (4)0.008 (5)
O63B_20.121 (7)0.097 (6)0.085 (5)0.009 (5)0.041 (4)0.029 (5)
O43B_20.078 (4)0.045 (4)0.048 (3)0.006 (3)0.010 (3)0.002 (3)
C14B_20.091 (7)0.041 (5)0.028 (5)0.005 (4)0.009 (4)0.007 (4)
C24B_20.110 (8)0.032 (5)0.036 (5)0.001 (5)0.003 (5)0.001 (4)
O24B_20.092 (5)0.054 (4)0.036 (3)0.013 (3)0.008 (3)0.006 (3)
O34B_20.106 (5)0.054 (4)0.045 (3)0.028 (4)0.012 (3)0.003 (3)
C54B_20.068 (6)0.073 (6)0.029 (5)0.008 (5)0.003 (4)0.003 (4)
O54B_20.079 (5)0.065 (4)0.042 (4)0.007 (3)0.004 (3)0.016 (3)
C64B_20.089 (7)0.077 (7)0.033 (5)0.010 (5)0.007 (4)0.006 (5)
O64B_20.155 (8)0.066 (5)0.059 (4)0.005 (5)0.014 (4)0.015 (4)
O44B_20.071 (4)0.042 (3)0.042 (3)0.001 (3)0.003 (3)0.009 (3)
C25B_20.072 (7)0.047 (5)0.055 (6)0.004 (4)0.005 (4)0.006 (5)
O25B_20.091 (5)0.052 (4)0.042 (3)0.004 (3)0.009 (3)0.011 (3)
O35B_20.096 (5)0.063 (4)0.058 (4)0.013 (3)0.020 (3)0.000 (3)
C55B_20.089 (7)0.052 (6)0.036 (5)0.005 (5)0.006 (4)0.006 (4)
O55B_20.100 (5)0.047 (4)0.044 (4)0.014 (3)0.001 (3)0.012 (3)
C65B_20.141 (13)0.117 (11)0.036 (6)0.051 (10)0.023 (6)0.010 (7)
O65B_20.207 (13)0.130 (9)0.056 (5)0.028 (9)0.032 (6)0.018 (5)
O45B_20.080 (4)0.038 (3)0.037 (3)0.001 (3)0.004 (3)0.006 (3)
C16B_20.095 (8)0.037 (5)0.036 (5)0.005 (5)0.018 (5)0.003 (4)
C26B_20.059 (6)0.051 (5)0.065 (6)0.005 (4)0.005 (4)0.004 (5)
O26B_20.097 (5)0.061 (4)0.054 (4)0.007 (4)0.011 (3)0.006 (3)
C36B_20.083 (7)0.056 (6)0.038 (5)0.021 (5)0.002 (4)0.006 (5)
O36B_20.111 (6)0.047 (4)0.056 (4)0.006 (3)0.021 (4)0.013 (3)
C56B_20.086 (7)0.052 (6)0.039 (5)0.008 (5)0.007 (4)0.006 (5)
O56B_20.089 (4)0.053 (4)0.034 (3)0.003 (3)0.013 (3)0.004 (3)
C66B_20.116 (10)0.075 (7)0.049 (6)0.011 (6)0.016 (6)0.006 (5)
O46B_20.085 (4)0.035 (4)0.053 (4)0.001 (3)0.009 (3)0.002 (3)
Geometric parameters (Å, º) top
C11A_1—O51A_11.403 (11)C52B_2—O52B_21.427 (13)
C11A_1—O46A_11.419 (11)C52B_2—C62B_21.551 (17)
C11A_1—C21A_11.480 (13)C52B_2—H52B_20.9800
C11A_1—H11A_10.9800C62B_2—O72B_21.28 (3)
C21A_1—O21A_11.443 (12)C62B_2—O62B_21.37 (2)
C21A_1—C31A_11.543 (14)C62B_2—O82B_21.59 (5)
C21A_1—H21A_10.9800O42B_2—C13B_21.421 (11)
C31A_1—O31A_11.430 (12)C13B_2—O53B_21.406 (11)
C31A_1—C41A_11.512 (13)C13B_2—C23B_21.503 (12)
C31A_1—H31A_10.9800C13B_2—H13B_20.9800
C41A_1—O41A_11.425 (12)C23B_2—O23B_21.415 (10)
C41A_1—C51A_11.544 (13)C23B_2—C33B_21.539 (13)
C41A_1—H41A_10.9800C23B_2—H23B_20.9800
C51A_1—O51A_11.418 (12)C33B_2—O33B_21.404 (11)
C51A_1—C61A_11.529 (15)C33B_2—C43B_21.481 (13)
C51A_1—H51A_10.9800C33B_2—H33B_20.9800
C61A_1—O61A_11.434 (15)C43B_2—O43B_21.438 (12)
C61A_1—H61A_10.9700C43B_2—C53B_21.556 (13)
C61A_1—HA61_10.9700C43B_2—H43B_20.9800
O41A_1—C12A_11.453 (14)C53B_2—O53B_21.420 (12)
C12A_1—O52A_11.418 (14)C53B_2—C63B_21.535 (15)
C12A_1—C22A_11.484 (16)C53B_2—H53B_20.9800
C12A_1—H12A_10.9800C63B_2—O63B_21.397 (15)
C22A_1—O22A_11.419 (14)C63B_2—H63B_20.9700
C22A_1—C32A_11.558 (16)C63B_2—HB63_20.9700
C22A_1—H22A_10.9800O43B_2—C14B_21.446 (12)
C32A_1—O32A_11.441 (13)C14B_2—O54B_21.409 (11)
C32A_1—C42A_11.513 (15)C14B_2—C24B_21.479 (15)
C32A_1—H32A_10.9800C14B_2—H14B_20.9800
C42A_1—O42A_11.452 (13)C24B_2—O24B_21.412 (12)
C42A_1—C52A_11.520 (15)C24B_2—C34B_21.503 (15)
C42A_1—H42A_10.9800C24B_2—H24B_20.9800
C52A_1—O52A_11.437 (14)C34B_2—O34B_21.426 (11)
C52A_1—C62A_11.562 (18)C34B_2—C44B_21.509 (12)
C52A_1—H52A_10.9800C34B_2—H34B_20.9800
C62A_1—O62A_11.33 (2)C44B_2—O44B_21.428 (11)
C62A_1—O72A_11.46 (3)C44B_2—C54B_21.549 (13)
O42A_1—C13A_11.407 (12)C44B_2—H44B_20.9800
C13A_1—O53A_11.431 (12)C54B_2—O54B_21.446 (12)
C13A_1—C23A_11.513 (14)C54B_2—C64B_21.510 (14)
C13A_1—H13A_10.9800C54B_2—H54B_20.9800
C23A_1—O23A_11.388 (12)C64B_2—O64B_21.456 (15)
C23A_1—C33A_11.502 (15)C64B_2—H64B_20.9700
C23A_1—H23A_10.9800C64B_2—HB64_20.9700
C33A_1—O33A_11.395 (12)O44B_2—C15B_21.445 (11)
C33A_1—C43A_11.546 (13)C15B_2—O55B_21.382 (11)
C33A_1—H33A_10.9800C15B_2—C25B_21.486 (14)
C43A_1—O43A_11.456 (13)C15B_2—H15B_20.9800
C43A_1—C53A_11.521 (14)C25B_2—O25B_21.423 (12)
C43A_1—H43A_10.9800C25B_2—C35B_21.522 (15)
C53A_1—O53A_11.451 (15)C25B_2—H25B_20.9800
C53A_1—C63A_11.530 (17)C35B_2—O35B_21.445 (12)
C53A_1—H53A_10.9800C35B_2—C45B_21.504 (13)
C63A_1—O63A_11.32 (3)C35B_2—H35B_20.9800
C63A_1—O73A_11.40 (4)C45B_2—O45B_21.460 (12)
O43A_1—C14A_11.398 (12)C45B_2—C55B_21.484 (14)
C14A_1—O54A_11.405 (11)C45B_2—H45B_20.9800
C14A_1—C24A_11.537 (14)C55B_2—O55B_21.445 (12)
C14A_1—H14A_10.9800C55B_2—C65B_21.519 (16)
C24A_1—C34A_11.490 (15)C55B_2—H55B_20.9800
C24A_1—O24A_11.494 (12)C65B_2—O65B_21.41 (2)
C24A_1—H24A_10.9800C65B_2—H65B_20.9700
C34A_1—O34A_11.443 (11)C65B_2—HB65_20.9700
C34A_1—C44A_11.500 (13)O45B_2—C16B_21.378 (12)
C34A_1—H34A_10.9800C16B_2—O56B_21.411 (12)
C44A_1—O44A_11.428 (12)C16B_2—C26B_21.514 (14)
C44A_1—C54A_11.497 (13)C16B_2—H16B_20.9800
C44A_1—H44A_10.9800C26B_2—O26B_21.436 (12)
C54A_1—O54A_11.447 (11)C26B_2—C36B_21.483 (16)
C54A_1—C64A_11.523 (13)C26B_2—H26B_20.9800
C54A_1—H54A_10.9800C36B_2—O36B_21.449 (12)
C64A_1—O64A_11.397 (14)C36B_2—C46B_21.551 (14)
C64A_1—H64A_10.9700C36B_2—H36B_20.9800
C64A_1—HA64_10.9700C46B_2—O46B_21.433 (12)
O44A_1—C15A_11.434 (12)C46B_2—C56B_21.466 (14)
C15A_1—O55A_11.379 (11)C46B_2—H46B_20.9800
C15A_1—C25A_11.530 (15)C56B_2—O56B_21.469 (13)
C15A_1—H15A_10.9800C56B_2—C66B_21.505 (15)
C25A_1—O25A_11.422 (12)C56B_2—H56B_20.9800
C25A_1—C35A_11.495 (14)C66B_2—O76B_21.29 (3)
C25A_1—H25A_10.9800C66B_2—O66B_21.40 (2)
C35A_1—O35A_11.406 (11)OW14_3—O14W_30.64 (3)
C35A_1—C45A_11.504 (12)OW4_3—OW11_3i1.81 (3)
C35A_1—H35A_10.9800OW11_3—OW4_3ii1.81 (3)
C45A_1—O45A_11.442 (11)OW25_3—OW25_3iii1.64 (4)
C45A_1—C55A_11.506 (15)O1_4—C1_41.4309
C45A_1—H45A_10.9800C1_4—C2_41.5221
C55A_1—O55A_11.458 (12)C2_4—C3_41.5436
C55A_1—C65A_11.488 (14)C2_4—H2A_40.9700
C55A_1—H55A_10.9800C2_4—H2B_40.9700
C65A_1—O65A_11.406 (16)C3_4—C4_41.4876
C65A_1—H65A_10.9700C3_4—H3A_40.9700
C65A_1—HA65_10.9700C3_4—H3B_40.9700
O45A_1—C16A_11.407 (12)C4_4—C5_41.4162
C16A_1—O56A_11.392 (12)C4_4—H4A_40.9700
C16A_1—C26A_11.478 (14)C4_4—H4B_40.9700
C16A_1—H16A_10.9800C5_4—C6_41.5281
C26A_1—O26A_11.432 (12)C5_4—H5A_40.9700
C26A_1—C36A_11.509 (14)C5_4—H5B_40.9700
C26A_1—H26A_10.9800C6_4—C7_41.5431
C36A_1—O36A_11.431 (11)C6_4—H6A_40.9700
C36A_1—C46A_11.516 (13)C6_4—H6B_40.9700
C36A_1—H36A_10.9800C7_4—C8_41.5235
C46A_1—O46A_11.446 (13)C7_4—H7A_40.9700
C46A_1—C56A_11.500 (14)C7_4—H7B_40.9700
C46A_1—H46A_10.9800C8_4—C9_41.4898
C56A_1—O56A_11.434 (13)C8_4—H8A_40.9700
C56A_1—C66A_11.547 (15)C8_4—H8B_40.9700
C56A_1—H56A_10.9800C9_4—C10_41.5085
C66A_1—O66A_11.54 (2)C9_4—H9A_40.9700
C66A_1—O76A_11.62 (3)C9_4—H9B_40.9700
C11B_2—O46B_21.383 (12)C10_4—H10A_40.9600
C11B_2—O51B_21.413 (12)C10_4—H10B_40.9600
C11B_2—C21B_21.533 (14)C10_4—H10C_40.9600
C11B_2—H11B_20.9800O1_5—C1_51.2674
C21B_2—O21B_21.398 (13)C1_5—C2_51.4222
C21B_2—C31B_21.508 (15)C2_5—C3_51.5421
C21B_2—H21B_20.9800C2_5—H2A_50.9700
C31B_2—O31B_21.386 (11)C2_5—H2B_50.9700
C31B_2—C41B_21.530 (12)C3_5—C4_51.4263
C31B_2—H31B_20.9800C3_5—H3A_50.9700
C41B_2—O41B_21.432 (11)C3_5—H3B_50.9700
C41B_2—C51B_21.516 (13)C4_5—C5_51.4157
C41B_2—H41B_20.9800C4_5—H4A_50.9700
C51B_2—O51B_21.425 (12)C4_5—H4B_50.9700
C51B_2—C61B_21.526 (14)C5_5—C6_51.5279
C51B_2—H51B_20.9800C5_5—H5A_50.9700
C61B_2—O61B_21.424 (13)C5_5—H5B_50.9700
C61B_2—H61B_20.9700C6_5—C7_51.5432
C61B_2—HB61_20.9700C6_5—H6A_50.9700
O41B_2—C12B_21.400 (12)C6_5—H6B_50.9700
C12B_2—O52B_21.392 (12)C7_5—C8_51.5237
C12B_2—C22B_21.501 (15)C7_5—H7A_50.9700
C12B_2—H12B_20.9800C7_5—H7B_50.9700
C22B_2—O22B_21.449 (13)C8_5—C9_51.4893
C22B_2—C32B_21.518 (15)C8_5—H8A_50.9700
C22B_2—H22B_20.9800C8_5—H8B_50.9700
C32B_2—O32B_21.420 (12)C9_5—C10_51.5153
C32B_2—C42B_21.537 (14)C9_5—H9A_50.9700
C32B_2—H32B_20.9800C9_5—H9B_50.9700
C42B_2—O42B_21.439 (12)C10_5—H10A_50.9600
C42B_2—C52B_21.521 (14)C10_5—H10B_50.9600
C42B_2—H42B_20.9800C10_5—H10C_50.9600
O51A_1—C11A_1—O46A_1110.3 (7)C52B_2—C42B_2—C32B_2110.4 (9)
O51A_1—C11A_1—C21A_1111.8 (7)O42B_2—C42B_2—H42B_2109.8
O46A_1—C11A_1—C21A_1109.3 (7)C52B_2—C42B_2—H42B_2109.8
O51A_1—C11A_1—H11A_1108.4C32B_2—C42B_2—H42B_2109.8
O46A_1—C11A_1—H11A_1108.4O52B_2—C52B_2—C42B_2111.8 (8)
C21A_1—C11A_1—H11A_1108.4O52B_2—C52B_2—C62B_2106.6 (8)
O21A_1—C21A_1—C11A_1110.6 (8)C42B_2—C52B_2—C62B_2111.5 (9)
O21A_1—C21A_1—C31A_1109.9 (7)O52B_2—C52B_2—H52B_2109.0
C11A_1—C21A_1—C31A_1109.3 (7)C42B_2—C52B_2—H52B_2109.0
O21A_1—C21A_1—H21A_1109.0C62B_2—C52B_2—H52B_2109.0
C11A_1—C21A_1—H21A_1109.0C12B_2—O52B_2—C52B_2113.6 (7)
C31A_1—C21A_1—H21A_1109.0O72B_2—C62B_2—O62B_2106.9 (18)
O31A_1—C31A_1—C41A_1109.2 (8)O72B_2—C62B_2—C52B_2110.4 (16)
O31A_1—C31A_1—C21A_1110.0 (7)O62B_2—C62B_2—C52B_2118.5 (13)
C41A_1—C31A_1—C21A_1107.9 (7)O72B_2—C62B_2—O82B_2135 (2)
O31A_1—C31A_1—H31A_1109.9O62B_2—C62B_2—O82B_228.3 (17)
C41A_1—C31A_1—H31A_1109.9C52B_2—C62B_2—O82B_297.9 (19)
C21A_1—C31A_1—H31A_1109.9C13B_2—O42B_2—C42B_2119.4 (7)
O41A_1—C41A_1—C31A_1105.2 (7)O53B_2—C13B_2—O42B_2110.3 (7)
O41A_1—C41A_1—C51A_1111.2 (7)O53B_2—C13B_2—C23B_2111.1 (7)
C31A_1—C41A_1—C51A_1112.6 (7)O42B_2—C13B_2—C23B_2106.4 (7)
O41A_1—C41A_1—H41A_1109.3O53B_2—C13B_2—H13B_2109.7
C31A_1—C41A_1—H41A_1109.3O42B_2—C13B_2—H13B_2109.7
C51A_1—C41A_1—H41A_1109.3C23B_2—C13B_2—H13B_2109.7
O51A_1—C51A_1—C61A_1108.6 (7)O23B_2—C23B_2—C13B_2112.0 (7)
O51A_1—C51A_1—C41A_1112.3 (7)O23B_2—C23B_2—C33B_2112.9 (6)
C61A_1—C51A_1—C41A_1113.0 (8)C13B_2—C23B_2—C33B_2110.5 (7)
O51A_1—C51A_1—H51A_1107.6O23B_2—C23B_2—H23B_2107.0
C61A_1—C51A_1—H51A_1107.6C13B_2—C23B_2—H23B_2107.0
C41A_1—C51A_1—H51A_1107.6C33B_2—C23B_2—H23B_2107.0
C11A_1—O51A_1—C51A_1113.1 (6)O33B_2—C33B_2—C43B_2110.0 (8)
O61A_1—C61A_1—C51A_1109.7 (8)O33B_2—C33B_2—C23B_2110.2 (7)
O61A_1—C61A_1—H61A_1109.8C43B_2—C33B_2—C23B_2110.6 (7)
C51A_1—C61A_1—H61A_1109.8O33B_2—C33B_2—H33B_2108.7
O61A_1—C61A_1—HA61_1109.7C43B_2—C33B_2—H33B_2108.6
C51A_1—C61A_1—HA61_1109.7C23B_2—C33B_2—H33B_2108.7
H61A_1—C61A_1—HA61_1108.2O43B_2—C43B_2—C33B_2107.3 (7)
C41A_1—O41A_1—C12A_1119.2 (7)O43B_2—C43B_2—C53B_2106.8 (7)
O52A_1—C12A_1—O41A_1108.9 (9)C33B_2—C43B_2—C53B_2112.3 (8)
O52A_1—C12A_1—C22A_1111.3 (9)O43B_2—C43B_2—H43B_2110.1
O41A_1—C12A_1—C22A_1106.7 (8)C33B_2—C43B_2—H43B_2110.1
O52A_1—C12A_1—H12A_1109.9C53B_2—C43B_2—H43B_2110.1
O41A_1—C12A_1—H12A_1109.9O53B_2—C53B_2—C63B_2107.1 (8)
C22A_1—C12A_1—H12A_1110.0O53B_2—C53B_2—C43B_2112.1 (7)
O22A_1—C22A_1—C12A_1111.7 (10)C63B_2—C53B_2—C43B_2110.8 (8)
O22A_1—C22A_1—C32A_1109.4 (8)O53B_2—C53B_2—H53B_2108.9
C12A_1—C22A_1—C32A_1110.9 (9)C63B_2—C53B_2—H53B_2108.9
O22A_1—C22A_1—H22A_1108.2C43B_2—C53B_2—H53B_2108.9
C12A_1—C22A_1—H22A_1108.2C13B_2—O53B_2—C53B_2114.3 (7)
C32A_1—C22A_1—H22A_1108.2O63B_2—C63B_2—C53B_2113.7 (8)
O32A_1—C32A_1—C42A_1108.5 (9)O63B_2—C63B_2—H63B_2108.8
O32A_1—C32A_1—C22A_1110.0 (8)C53B_2—C63B_2—H63B_2108.9
C42A_1—C32A_1—C22A_1109.0 (8)O63B_2—C63B_2—HB63_2108.8
O32A_1—C32A_1—H32A_1109.8C53B_2—C63B_2—HB63_2108.8
C42A_1—C32A_1—H32A_1109.8H63B_2—C63B_2—HB63_2107.7
C22A_1—C32A_1—H32A_1109.8C43B_2—O43B_2—C14B_2119.3 (7)
O42A_1—C42A_1—C32A_1103.6 (8)O54B_2—C14B_2—O43B_2109.1 (7)
O42A_1—C42A_1—C52A_1109.0 (9)O54B_2—C14B_2—C24B_2111.2 (8)
C32A_1—C42A_1—C52A_1112.5 (9)O43B_2—C14B_2—C24B_2105.7 (7)
O42A_1—C42A_1—H42A_1110.5O54B_2—C14B_2—H14B_2110.3
C32A_1—C42A_1—H42A_1110.5O43B_2—C14B_2—H14B_2110.3
C52A_1—C42A_1—H42A_1110.5C24B_2—C14B_2—H14B_2110.3
O52A_1—C52A_1—C42A_1111.5 (9)O24B_2—C24B_2—C14B_2112.6 (9)
O52A_1—C52A_1—C62A_1106.5 (9)O24B_2—C24B_2—C34B_2112.1 (8)
C42A_1—C52A_1—C62A_1110.4 (9)C14B_2—C24B_2—C34B_2110.6 (8)
O52A_1—C52A_1—H52A_1109.5O24B_2—C24B_2—H24B_2107.0
C42A_1—C52A_1—H52A_1109.5C14B_2—C24B_2—H24B_2107.0
C62A_1—C52A_1—H52A_1109.5C34B_2—C24B_2—H24B_2107.0
C12A_1—O52A_1—C52A_1114.4 (7)O34B_2—C34B_2—C24B_2113.9 (7)
O62A_1—C62A_1—O72A_128.8 (11)O34B_2—C34B_2—C44B_2107.3 (7)
O62A_1—C62A_1—C52A_1109.0 (14)C24B_2—C34B_2—C44B_2111.5 (7)
O72A_1—C62A_1—C52A_1112.7 (15)O34B_2—C34B_2—H34B_2108.0
C13A_1—O42A_1—C42A_1119.1 (7)C24B_2—C34B_2—H34B_2108.0
O42A_1—C13A_1—O53A_1110.3 (8)C44B_2—C34B_2—H34B_2108.0
O42A_1—C13A_1—C23A_1106.8 (7)O44B_2—C44B_2—C34B_2107.6 (7)
O53A_1—C13A_1—C23A_1109.5 (8)O44B_2—C44B_2—C54B_2107.9 (7)
O42A_1—C13A_1—H13A_1110.1C34B_2—C44B_2—C54B_2111.4 (7)
O53A_1—C13A_1—H13A_1110.1O44B_2—C44B_2—H44B_2110.0
C23A_1—C13A_1—H13A_1110.1C34B_2—C44B_2—H44B_2110.0
O23A_1—C23A_1—C33A_1112.7 (7)C54B_2—C44B_2—H44B_2110.0
O23A_1—C23A_1—C13A_1111.0 (9)O54B_2—C54B_2—C64B_2106.4 (7)
C33A_1—C23A_1—C13A_1110.3 (8)O54B_2—C54B_2—C44B_2110.9 (7)
O23A_1—C23A_1—H23A_1107.5C64B_2—C54B_2—C44B_2112.1 (8)
C33A_1—C23A_1—H23A_1107.5O54B_2—C54B_2—H54B_2109.2
C13A_1—C23A_1—H23A_1107.5C64B_2—C54B_2—H54B_2109.1
O33A_1—C33A_1—C23A_1112.3 (8)C44B_2—C54B_2—H54B_2109.1
O33A_1—C33A_1—C43A_1109.3 (8)C14B_2—O54B_2—C54B_2115.5 (7)
C23A_1—C33A_1—C43A_1110.2 (8)O64B_2—C64B_2—C54B_2112.6 (8)
O33A_1—C33A_1—H33A_1108.3O64B_2—C64B_2—H64B_2109.1
C23A_1—C33A_1—H33A_1108.3C54B_2—C64B_2—H64B_2109.1
C43A_1—C33A_1—H33A_1108.3O64B_2—C64B_2—HB64_2109.1
O43A_1—C43A_1—C53A_1107.6 (8)C54B_2—C64B_2—HB64_2109.1
O43A_1—C43A_1—C33A_1108.8 (7)H64B_2—C64B_2—HB64_2107.8
C53A_1—C43A_1—C33A_1111.8 (8)C44B_2—O44B_2—C15B_2119.2 (7)
O43A_1—C43A_1—H43A_1109.5O55B_2—C15B_2—O44B_2110.7 (7)
C53A_1—C43A_1—H43A_1109.6O55B_2—C15B_2—C25B_2112.2 (7)
C33A_1—C43A_1—H43A_1109.6O44B_2—C15B_2—C25B_2106.3 (7)
O53A_1—C53A_1—C43A_1109.4 (9)O55B_2—C15B_2—H15B_2109.2
O53A_1—C53A_1—C63A_1105.7 (9)O44B_2—C15B_2—H15B_2109.2
C43A_1—C53A_1—C63A_1113.2 (10)C25B_2—C15B_2—H15B_2109.2
O53A_1—C53A_1—H53A_1109.5O25B_2—C25B_2—C15B_2112.3 (8)
C43A_1—C53A_1—H53A_1109.5O25B_2—C25B_2—C35B_2112.7 (8)
C63A_1—C53A_1—H53A_1109.5C15B_2—C25B_2—C35B_2109.4 (8)
C13A_1—O53A_1—C53A_1113.7 (7)O25B_2—C25B_2—H25B_2107.4
O63A_1—C63A_1—O73A_1114 (2)C15B_2—C25B_2—H25B_2107.4
O63A_1—C63A_1—C53A_1116.6 (14)C35B_2—C25B_2—H25B_2107.4
O73A_1—C63A_1—C53A_1105.1 (18)O35B_2—C35B_2—C45B_2110.4 (7)
C14A_1—O43A_1—C43A_1117.9 (7)O35B_2—C35B_2—C25B_2110.1 (8)
O43A_1—C14A_1—O54A_1111.3 (7)C45B_2—C35B_2—C25B_2109.1 (8)
O43A_1—C14A_1—C24A_1107.6 (7)O35B_2—C35B_2—H35B_2109.1
O54A_1—C14A_1—C24A_1107.4 (8)C45B_2—C35B_2—H35B_2109.1
O43A_1—C14A_1—H14A_1110.2C25B_2—C35B_2—H35B_2109.1
O54A_1—C14A_1—H14A_1110.1O45B_2—C45B_2—C55B_2109.0 (7)
C24A_1—C14A_1—H14A_1110.1O45B_2—C45B_2—C35B_2106.8 (7)
C34A_1—C24A_1—O24A_1109.7 (7)C55B_2—C45B_2—C35B_2111.5 (8)
C34A_1—C24A_1—C14A_1110.4 (7)O45B_2—C45B_2—H45B_2109.8
O24A_1—C24A_1—C14A_1107.1 (8)C55B_2—C45B_2—H45B_2109.8
C34A_1—C24A_1—H24A_1109.9C35B_2—C45B_2—H45B_2109.8
O24A_1—C24A_1—H24A_1109.9O55B_2—C55B_2—C45B_2112.0 (8)
C14A_1—C24A_1—H24A_1109.9O55B_2—C55B_2—C65B_2105.1 (8)
O34A_1—C34A_1—C24A_1109.4 (7)C45B_2—C55B_2—C65B_2113.7 (9)
O34A_1—C34A_1—C44A_1110.2 (8)O55B_2—C55B_2—H55B_2108.6
C24A_1—C34A_1—C44A_1107.2 (7)C45B_2—C55B_2—H55B_2108.6
O34A_1—C34A_1—H34A_1110.0C65B_2—C55B_2—H55B_2108.6
C24A_1—C34A_1—H34A_1110.0C15B_2—O55B_2—C55B_2114.0 (7)
C44A_1—C34A_1—H34A_1110.0O65B_2—C65B_2—C55B_2110.2 (12)
O44A_1—C44A_1—C54A_1107.7 (7)O65B_2—C65B_2—H65B_2109.6
O44A_1—C44A_1—C34A_1107.0 (7)C55B_2—C65B_2—H65B_2109.6
C54A_1—C44A_1—C34A_1113.5 (8)O65B_2—C65B_2—HB65_2109.6
O44A_1—C44A_1—H44A_1109.5C55B_2—C65B_2—HB65_2109.6
C54A_1—C44A_1—H44A_1109.5H65B_2—C65B_2—HB65_2108.1
C34A_1—C44A_1—H44A_1109.5C16B_2—O45B_2—C45B_2118.5 (7)
O54A_1—C54A_1—C44A_1110.6 (7)O45B_2—C16B_2—O56B_2111.2 (8)
O54A_1—C54A_1—C64A_1106.6 (7)O45B_2—C16B_2—C26B_2107.6 (7)
C44A_1—C54A_1—C64A_1113.5 (8)O56B_2—C16B_2—C26B_2108.9 (7)
O54A_1—C54A_1—H54A_1108.7O45B_2—C16B_2—H16B_2109.7
C44A_1—C54A_1—H54A_1108.7O56B_2—C16B_2—H16B_2109.7
C64A_1—C54A_1—H54A_1108.7C26B_2—C16B_2—H16B_2109.7
C14A_1—O54A_1—C54A_1114.3 (6)O26B_2—C26B_2—C36B_2110.6 (8)
O64A_1—C64A_1—C54A_1112.7 (8)O26B_2—C26B_2—C16B_2110.1 (8)
O64A_1—C64A_1—H64A_1109.1C36B_2—C26B_2—C16B_2110.5 (9)
C54A_1—C64A_1—H64A_1109.1O26B_2—C26B_2—H26B_2108.6
O64A_1—C64A_1—HA64_1109.1C36B_2—C26B_2—H26B_2108.5
C54A_1—C64A_1—HA64_1109.0C16B_2—C26B_2—H26B_2108.6
H64A_1—C64A_1—HA64_1107.8O36B_2—C36B_2—C26B_2110.2 (9)
C44A_1—O44A_1—C15A_1121.9 (7)O36B_2—C36B_2—C46B_2110.2 (8)
O55A_1—C15A_1—O44A_1111.5 (7)C26B_2—C36B_2—C46B_2109.7 (8)
O55A_1—C15A_1—C25A_1110.8 (8)O36B_2—C36B_2—H36B_2108.9
O44A_1—C15A_1—C25A_1107.2 (7)C26B_2—C36B_2—H36B_2108.9
O55A_1—C15A_1—H15A_1109.1C46B_2—C36B_2—H36B_2108.9
O44A_1—C15A_1—H15A_1109.1O46B_2—C46B_2—C56B_2109.1 (8)
C25A_1—C15A_1—H15A_1109.1O46B_2—C46B_2—C36B_2106.7 (8)
O25A_1—C25A_1—C35A_1112.7 (8)C56B_2—C46B_2—C36B_2112.8 (8)
O25A_1—C25A_1—C15A_1110.1 (8)O46B_2—C46B_2—H46B_2109.4
C35A_1—C25A_1—C15A_1109.0 (8)C56B_2—C46B_2—H46B_2109.4
O25A_1—C25A_1—H25A_1108.3C36B_2—C46B_2—H46B_2109.4
C35A_1—C25A_1—H25A_1108.3O56B_2—C56B_2—C46B_2112.3 (9)
C15A_1—C25A_1—H25A_1108.3O56B_2—C56B_2—C66B_2107.6 (8)
O35A_1—C35A_1—C25A_1111.2 (8)C46B_2—C56B_2—C66B_2113.8 (9)
O35A_1—C35A_1—C45A_1111.4 (7)O56B_2—C56B_2—H56B_2107.6
C25A_1—C35A_1—C45A_1110.1 (7)C46B_2—C56B_2—H56B_2107.6
O35A_1—C35A_1—H35A_1108.0C66B_2—C56B_2—H56B_2107.6
C25A_1—C35A_1—H35A_1108.0C16B_2—O56B_2—C56B_2114.1 (6)
C45A_1—C35A_1—H35A_1108.0O76B_2—C66B_2—O66B_2105.1 (15)
O45A_1—C45A_1—C35A_1106.5 (6)O76B_2—C66B_2—C56B_2114.4 (14)
O45A_1—C45A_1—C55A_1108.7 (8)O66B_2—C66B_2—C56B_2112.5 (12)
C35A_1—C45A_1—C55A_1113.4 (8)C11B_2—O46B_2—C46B_2120.7 (7)
O45A_1—C45A_1—H45A_1109.4O1_4—C1_4—C2_4109.9
C35A_1—C45A_1—H45A_1109.4C1_4—C2_4—C3_4114.0
C55A_1—C45A_1—H45A_1109.4C1_4—C2_4—H2A_4108.8
O55A_1—C55A_1—C65A_1106.0 (7)C3_4—C2_4—H2A_4108.8
O55A_1—C55A_1—C45A_1111.7 (8)C1_4—C2_4—H2B_4108.8
C65A_1—C55A_1—C45A_1113.5 (9)C3_4—C2_4—H2B_4108.8
O55A_1—C55A_1—H55A_1108.5H2A_4—C2_4—H2B_4107.6
C65A_1—C55A_1—H55A_1108.5C4_4—C3_4—C2_4116.8
C45A_1—C55A_1—H55A_1108.5C4_4—C3_4—H3A_4108.1
C15A_1—O55A_1—C55A_1113.8 (7)C2_4—C3_4—H3A_4108.1
O65A_1—C65A_1—C55A_1113.1 (8)C4_4—C3_4—H3B_4108.1
O65A_1—C65A_1—H65A_1109.0C2_4—C3_4—H3B_4108.1
C55A_1—C65A_1—H65A_1109.0H3A_4—C3_4—H3B_4107.3
O65A_1—C65A_1—HA65_1108.9C5_4—C4_4—C3_4113.7
C55A_1—C65A_1—HA65_1109.0C5_4—C4_4—H4A_4108.8
H65A_1—C65A_1—HA65_1107.8C3_4—C4_4—H4A_4108.8
C16A_1—O45A_1—C45A_1119.5 (7)C5_4—C4_4—H4B_4108.8
O56A_1—C16A_1—O45A_1110.0 (8)C3_4—C4_4—H4B_4108.8
O56A_1—C16A_1—C26A_1110.6 (7)H4A_4—C4_4—H4B_4107.7
O45A_1—C16A_1—C26A_1108.1 (7)C4_4—C5_4—C6_4119.0
O56A_1—C16A_1—H16A_1109.4C4_4—C5_4—H5A_4107.6
O45A_1—C16A_1—H16A_1109.3C6_4—C5_4—H5A_4107.6
C26A_1—C16A_1—H16A_1109.4C4_4—C5_4—H5B_4107.6
O26A_1—C26A_1—C16A_1110.2 (8)C6_4—C5_4—H5B_4107.6
O26A_1—C26A_1—C36A_1111.5 (8)H5A_4—C5_4—H5B_4107.0
C16A_1—C26A_1—C36A_1110.3 (8)C5_4—C6_4—C7_4132.0
O26A_1—C26A_1—H26A_1108.2C5_4—C6_4—H6A_4104.2
C16A_1—C26A_1—H26A_1108.2C7_4—C6_4—H6A_4104.2
C36A_1—C26A_1—H26A_1108.2C5_4—C6_4—H6B_4104.2
O36A_1—C36A_1—C26A_1110.8 (7)C7_4—C6_4—H6B_4104.2
O36A_1—C36A_1—C46A_1111.4 (7)H6A_4—C6_4—H6B_4105.6
C26A_1—C36A_1—C46A_1108.3 (7)C8_4—C7_4—C6_4118.5
O36A_1—C36A_1—H36A_1108.7C8_4—C7_4—H7A_4107.7
C26A_1—C36A_1—H36A_1108.8C6_4—C7_4—H7A_4107.7
C46A_1—C36A_1—H36A_1108.8C8_4—C7_4—H7B_4107.7
O46A_1—C46A_1—C56A_1108.5 (8)C6_4—C7_4—H7B_4107.7
O46A_1—C46A_1—C36A_1107.2 (7)H7A_4—C7_4—H7B_4107.1
C56A_1—C46A_1—C36A_1112.0 (8)C9_4—C8_4—C7_4112.2
O46A_1—C46A_1—H46A_1109.7C9_4—C8_4—H8A_4109.2
C56A_1—C46A_1—H46A_1109.7C7_4—C8_4—H8A_4109.2
C36A_1—C46A_1—H46A_1109.7C9_4—C8_4—H8B_4109.2
O56A_1—C56A_1—C46A_1111.5 (8)C7_4—C8_4—H8B_4109.2
O56A_1—C56A_1—C66A_1106.9 (9)H8A_4—C8_4—H8B_4107.9
C46A_1—C56A_1—C66A_1112.7 (9)C8_4—C9_4—C10_4129.6
O56A_1—C56A_1—H56A_1108.5C8_4—C9_4—H9A_4104.9
C46A_1—C56A_1—H56A_1108.5C10_4—C9_4—H9A_4104.9
C66A_1—C56A_1—H56A_1108.5C8_4—C9_4—H9B_4104.9
C16A_1—O56A_1—C56A_1113.5 (7)C10_4—C9_4—H9B_4104.9
O66A_1—C66A_1—C56A_1107.3 (11)H9A_4—C9_4—H9B_4105.8
O66A_1—C66A_1—O76A_1127.3 (14)C9_4—C10_4—H10A_4109.5
C56A_1—C66A_1—O76A_1105.4 (13)C9_4—C10_4—H10B_4109.5
C11A_1—O46A_1—C46A_1120.3 (7)H10A_4—C10_4—H10B_4109.5
O46B_2—C11B_2—O51B_2112.0 (8)C9_4—C10_4—H10C_4109.5
O46B_2—C11B_2—C21B_2107.3 (7)H10A_4—C10_4—H10C_4109.5
O51B_2—C11B_2—C21B_2110.1 (8)H10B_4—C10_4—H10C_4109.5
O46B_2—C11B_2—H11B_2109.1O1_5—C1_5—C2_5124.0
O51B_2—C11B_2—H11B_2109.1C1_5—C2_5—C3_5117.6
C21B_2—C11B_2—H11B_2109.1C1_5—C2_5—H2A_5107.9
O21B_2—C21B_2—C31B_2109.7 (8)C3_5—C2_5—H2A_5107.9
O21B_2—C21B_2—C11B_2110.8 (9)C1_5—C2_5—H2B_5107.9
C31B_2—C21B_2—C11B_2108.8 (7)C3_5—C2_5—H2B_5107.9
O21B_2—C21B_2—H21B_2109.2H2A_5—C2_5—H2B_5107.2
C31B_2—C21B_2—H21B_2109.2C4_5—C3_5—C2_5132.1
C11B_2—C21B_2—H21B_2109.2C4_5—C3_5—H3A_5104.2
O31B_2—C31B_2—C21B_2111.9 (7)C2_5—C3_5—H3A_5104.2
O31B_2—C31B_2—C41B_2110.8 (7)C4_5—C3_5—H3B_5104.2
C21B_2—C31B_2—C41B_2109.1 (7)C2_5—C3_5—H3B_5104.2
O31B_2—C31B_2—H31B_2108.3H3A_5—C3_5—H3B_5105.5
C21B_2—C31B_2—H31B_2108.3C5_5—C4_5—C3_5120.9
C41B_2—C31B_2—H31B_2108.3C5_5—C4_5—H4A_5107.1
O41B_2—C41B_2—C51B_2109.8 (7)C3_5—C4_5—H4A_5107.1
O41B_2—C41B_2—C31B_2106.9 (7)C5_5—C4_5—H4B_5107.1
C51B_2—C41B_2—C31B_2113.5 (8)C3_5—C4_5—H4B_5107.1
O41B_2—C41B_2—H41B_2108.9H4A_5—C4_5—H4B_5106.8
C51B_2—C41B_2—H41B_2108.9C4_5—C5_5—C6_5119.0
C31B_2—C41B_2—H41B_2108.9C4_5—C5_5—H5A_5107.6
O51B_2—C51B_2—C41B_2112.2 (7)C6_5—C5_5—H5A_5107.6
O51B_2—C51B_2—C61B_2105.6 (7)C4_5—C5_5—H5B_5107.6
C41B_2—C51B_2—C61B_2114.2 (8)C6_5—C5_5—H5B_5107.6
O51B_2—C51B_2—H51B_2108.2H5A_5—C5_5—H5B_5107.0
C41B_2—C51B_2—H51B_2108.2C5_5—C6_5—C7_5132.0
C61B_2—C51B_2—H51B_2108.2C5_5—C6_5—H6A_5104.2
C11B_2—O51B_2—C51B_2113.3 (7)C7_5—C6_5—H6A_5104.2
O61B_2—C61B_2—C51B_2111.4 (8)C5_5—C6_5—H6B_5104.2
O61B_2—C61B_2—H61B_2109.4C7_5—C6_5—H6B_5104.2
C51B_2—C61B_2—H61B_2109.4H6A_5—C6_5—H6B_5105.6
O61B_2—C61B_2—HB61_2109.3C8_5—C7_5—C6_5118.5
C51B_2—C61B_2—HB61_2109.3C8_5—C7_5—H7A_5107.7
H61B_2—C61B_2—HB61_2108.0C6_5—C7_5—H7A_5107.7
C12B_2—O41B_2—C41B_2121.6 (6)C8_5—C7_5—H7B_5107.7
O41B_2—C12B_2—O52B_2111.0 (8)C6_5—C7_5—H7B_5107.7
O41B_2—C12B_2—C22B_2109.4 (8)H7A_5—C7_5—H7B_5107.1
O52B_2—C12B_2—C22B_2111.0 (9)C9_5—C8_5—C7_5112.2
O41B_2—C12B_2—H12B_2108.5C9_5—C8_5—H8A_5109.2
O52B_2—C12B_2—H12B_2108.5C7_5—C8_5—H8A_5109.2
C22B_2—C12B_2—H12B_2108.5C9_5—C8_5—H8B_5109.2
O22B_2—C22B_2—C12B_2111.1 (9)C7_5—C8_5—H8B_5109.2
O22B_2—C22B_2—C32B_2110.4 (8)H8A_5—C8_5—H8B_5107.9
C12B_2—C22B_2—C32B_2108.7 (8)C8_5—C9_5—C10_5113.5
O22B_2—C22B_2—H22B_2108.9C8_5—C9_5—H9A_5108.9
C12B_2—C22B_2—H22B_2108.9C10_5—C9_5—H9A_5108.9
C32B_2—C22B_2—H22B_2108.9C8_5—C9_5—H9B_5108.9
O32B_2—C32B_2—C22B_2111.2 (8)C10_5—C9_5—H9B_5108.9
O32B_2—C32B_2—C42B_2108.6 (8)H9A_5—C9_5—H9B_5107.7
C22B_2—C32B_2—C42B_2108.5 (8)C9_5—C10_5—H10A_5109.5
O32B_2—C32B_2—H32B_2109.5C9_5—C10_5—H10B_5109.5
C22B_2—C32B_2—H32B_2109.5H10A_5—C10_5—H10B_5109.5
C42B_2—C32B_2—H32B_2109.5C9_5—C10_5—H10C_5109.5
O42B_2—C42B_2—C52B_2109.8 (7)H10A_5—C10_5—H10C_5109.5
O42B_2—C42B_2—C32B_2107.2 (7)H10B_5—C10_5—H10C_5109.5
Symmetry codes: (i) x+3/2, y+1/2, z+2; (ii) x+3/2, y1/2, z+2; (iii) x+1, y, z+2.

Experimental details

(C11neutron)(c11Xray)(c10Xray)
Crystal data
Chemical formulaC80.75H175.50O82.25C79.46H120.12O73.55C78.5H86.4O73.2
Mr24642255.222221.67
Crystal system, space groupMonoclinic, C2Monoclinic, C2Monoclinic, C2
Temperature (K)20277277
a, b, c (Å)28.7452 (4), 27.0276 (4), 15.7252 (1)28.725 (3), 27.195 (3), 15.838 (2)28.712 (3), 27.267 (3), 15.790 (2)
β (°) 95.827 (1) 95.92 (1) 95.40 (1)
V3)12154.0 (3)12306 (2)12307 (2)
Z444
Radiation typeNeutron, λ = 1.46160 ÅSynchrotron, λ = 0.97260 ÅSynchrotron, λ = 0.97260 Å
µ (mm1)0.280.240.24
Crystal size (mm)3.40 × 1.48 × 1.270.4 × 0.2 × 0.20.35 × 0.15 × 0.15
Data collection
DiffractometerD19 position sensitive detector DIF
diffractometer
MAR 345 image plate
diffractometer
MAR 345 image plate
diffractometer
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
47610, 13268, 10550 11213, 5941, 5806 5872, 5872, 5829
Rint0.1210.0230.000
θmax (°)80.528.628.6
(sin θ/λ)max1)0.6750.4920.492
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.124, 0.309, 1.03 0.079, 0.226, 1.24 0.089, 0.258, 1.46
No. of reflections1326859415872
No. of parameters238214101239
No. of restraints1192011
H-atom treatmentH atoms treated by a mixture of independent and constrained refinementH atoms treated by a mixture of independent and constrained refinementH atoms treated by a mixture of independent and constrained refinement
w = 1/[σ2(Fo2) + (0.1429P)2 + 556.9357P]
where P = (Fo2 + 2Fc2)/3
w = 1/[σ2(Fo2) + (0.2P)2]
where P = (Fo2 + 2Fc2)/3
w = 1/[σ2(Fo2) + (0.2P)2]
where P = (Fo2 + 2Fc2)/3
Δρmax, Δρmin (e Å3)1.50, 1.030.55, 0.280.49, 0.39
Absolute structureFlack H D (1983), Acta Cryst. A39, 876-881Flack H D (1983), Acta Cryst. A39, 876-881Flack H D (1983), Acta Cryst. A39, 876-881
Absolute structure parameter10 (10)0 (10)10 (10)

Computer programs: ILL HKLGEN, MAD, ILL RAFD19, ILL RETREAT, DENZO SCALEPACK, SHELXL97 (Sheldrick, 1997).

 

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