Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052519213001772/eb5023sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213001772/eb5023C11neutronsup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213001772/eb5023c11Xraysup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213001772/eb5023c10Xraysup4.hkl |
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).
C80.75H175.50O82.25 | F(000) = 1431 |
Mr = 2464 | Dx = 1.342 Mg m−3 |
Monoclinic, C2 | Neutron radiation, λ = 1.46160 Å |
a = 28.7452 (4) Å | Cell parameters from 7800 reflections |
b = 27.0276 (4) Å | θ = 4.3–62.4° |
c = 15.7252 (1) Å | µ = 0.28 mm−1 |
β = 95.827 (1)° | T = 20 K |
V = 12154.0 (3) Å3 | Parallelepiped, colourless |
Z = 4 | 3.40 × 1.48 × 1.27 mm |
D19 position sensitive detector dif diffractometer | 10550 reflections with I > 2σ(I) |
Radiation source: ILL high flux reactor, beam H11 | Rint = 0.121 |
Copper 331 monochromator | θmax = 80.5°, θmin = 10.4° |
Detector resolution: 1.56mm vert., 2.5 mm hor, pixels mm-1 | h = −38→32 |
ω steps–scans | k = −35→7 |
47610 measured reflections | l = −18→21 |
13268 independent reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full with fixed elements per cycle | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.124 | H 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 reflections | Δρmax = 1.50 e Å−3 |
2382 parameters | Δρmin = −1.03 e Å−3 |
119 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 10 (10) |
C80.75H175.50O82.25 | V = 12154.0 (3) Å3 |
Mr = 2464 | Z = 4 |
Monoclinic, C2 | Neutron radiation, λ = 1.46160 Å |
a = 28.7452 (4) Å | µ = 0.28 mm−1 |
b = 27.0276 (4) Å | T = 20 K |
c = 15.7252 (1) Å | 3.40 × 1.48 × 1.27 mm |
β = 95.827 (1)° |
D19 position sensitive detector dif diffractometer | 10550 reflections with I > 2σ(I) |
47610 measured reflections | Rint = 0.121 |
13268 independent reflections |
R[F2 > 2σ(F2)] = 0.124 | H 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 | Δρmax = 1.50 e Å−3 |
13268 reflections | Δρmin = −1.03 e Å−3 |
2382 parameters | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
119 restraints | Absolute structure parameter: 10 (10) |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
C11A | 0.7424 (3) | −0.1762 (3) | 0.8148 (5) | 0.0450 (15) | |
H11A | 0.7166 (6) | −0.2038 (7) | 0.7924 (11) | 0.059 (3)* | |
C21A | 0.7643 (3) | −0.1882 (3) | 0.9044 (5) | 0.0480 (16) | |
H21A | 0.7803 (6) | −0.2236 (7) | 0.9034 (11) | 0.057 (3)* | |
O21A | 0.7288 (4) | −0.1897 (5) | 0.9612 (6) | 0.055 (2) | |
HO21 | 0.7063 (11) | −0.1671 (12) | 0.9484 (19) | 0.052 (6)* | 0.50 |
HA21 | 0.7226 (11) | −0.2191 (14) | 0.980 (2) | 0.055 (7)* | 0.50 |
C31A | 0.8007 (3) | −0.1489 (3) | 0.9332 (5) | 0.0441 (15) | |
H31A | 0.7834 (6) | −0.1134 (7) | 0.9348 (11) | 0.058 (3)* | |
O31A | 0.8232 (3) | −0.1604 (5) | 1.0155 (6) | 0.057 (2) | |
HO31 | 0.8507 (10) | −0.1404 (11) | 1.0327 (18) | 0.047 (5)* | 0.50 |
HA31 | 0.8036 (16) | −0.1660 (18) | 1.056 (3) | 0.076 (10)* | 0.50 |
C41A | 0.8368 (3) | −0.1459 (3) | 0.8691 (5) | 0.0482 (16) | |
H41A | 0.8579 (6) | −0.1786 (7) | 0.8745 (11) | 0.061 (4)* | |
C51A | 0.8143 (3) | −0.1405 (3) | 0.7777 (5) | 0.0477 (17) | |
H51A | 0.7987 (7) | −0.1039 (7) | 0.7695 (12) | 0.063 (4)* | |
O51A | 0.7776 (3) | −0.1766 (4) | 0.7573 (5) | 0.0459 (18) | |
C61A | 0.8486 (3) | −0.1455 (4) | 0.7104 (6) | 0.0554 (19) | |
H61A | 0.8297 (8) | −0.1408 (9) | 0.6469 (14) | 0.073 (5)* | |
HA61 | 0.8749 (8) | −0.1174 (9) | 0.7214 (14) | 0.076 (5)* | |
O61A | 0.8705 (4) | −0.1928 (5) | 0.7147 (7) | 0.059 (2) | |
HO61 | 0.8549 (8) | −0.2152 (9) | 0.6750 (14) | 0.073 (5)* | |
O41A | 0.8649 (3) | −0.1020 (4) | 0.8894 (6) | 0.050 (2) | |
C12A | 0.9130 (3) | −0.1080 (5) | 0.9042 (6) | 0.061 (2) | |
H12A | 0.9249 (8) | −0.1445 (9) | 0.8992 (15) | 0.076 (5)* | |
C22A | 0.9286 (3) | −0.0863 (4) | 0.9913 (6) | 0.058 (2) | |
H22A | 0.9672 (7) | −0.0894 (8) | 1.0048 (13) | 0.069 (4)* | |
O22A | 0.9090 (5) | −0.1129 (5) | 1.0570 (7) | 0.065 (3) | |
HO22 | 0.884 (2) | −0.126 (3) | 1.047 (4) | 0.100 (17)* | 0.50 |
HA22 | 0.9287 (16) | −0.1258 (18) | 1.090 (3) | 0.075 (10)* | 0.50 |
C32A | 0.9157 (3) | −0.0319 (3) | 0.9939 (5) | 0.0496 (17) | |
H32A | 0.8775 (5) | −0.0296 (6) | 0.9875 (10) | 0.052 (3)* | |
O32A | 0.9349 (4) | −0.0091 (4) | 1.0731 (6) | 0.054 (2) | |
HO32 | 0.9276 (15) | 0.0276 (17) | 1.075 (3) | 0.070 (9)* | 0.50 |
HA32 | 0.9243 (9) | −0.0235 (11) | 1.1236 (17) | 0.045 (5)* | 0.50 |
C42A | 0.9342 (3) | −0.0028 (4) | 0.9209 (5) | 0.0513 (18) | |
H42A | 0.9729 (7) | 0.0022 (8) | 0.9350 (13) | 0.068 (4)* | |
C52A | 0.9226 (3) | −0.0294 (4) | 0.8352 (5) | 0.058 (2) | |
H52A | 0.8857 (7) | −0.0260 (8) | 0.8149 (12) | 0.066 (4)* | |
O52A | 0.9356 (4) | −0.0805 (5) | 0.8415 (7) | 0.063 (3) | |
C62A | 0.9507 (4) | −0.0065 (5) | 0.7687 (6) | 0.077 (3) | |
HA62 | 0.9420 (5) | 0.0342 (9) | 0.7629 (6) | 0.094 (7)* | |
H62A | 0.9892 (9) | −0.0098 (5) | 0.7913 (8) | 0.121 (10)* | |
O62A | 0.9423 (6) | −0.0285 (12) | 0.6877 (12) | 0.164 (18) | |
HO62 | 0.9569 (18) | −0.0598 (16) | 0.695 (4) | 0.15 (2)* | |
O42A | 0.9108 (3) | 0.0438 (4) | 0.9178 (6) | 0.0495 (19) | |
C13A | 0.9378 (3) | 0.0887 (4) | 0.9194 (5) | 0.0516 (18) | |
H13A | 0.9754 (6) | 0.0806 (7) | 0.9270 (11) | 0.062 (4)* | |
C23A | 0.9218 (3) | 0.1196 (4) | 0.9923 (5) | 0.0486 (17) | |
H23A | 0.9406 (7) | 0.1549 (8) | 0.9951 (12) | 0.065 (4)* | |
O23A | 0.9359 (4) | 0.0958 (6) | 1.0724 (6) | 0.055 (3) | |
HO23 | 0.9290 (10) | 0.0651 (13) | 1.0746 (18) | 0.048 (6)* | 0.50 |
HA23 | 0.9450 (15) | 0.1183 (18) | 1.100 (3) | 0.071 (10)* | 0.50 |
C33A | 0.8695 (2) | 0.1286 (3) | 0.9761 (5) | 0.0442 (15) | |
H33A | 0.8505 (6) | 0.0943 (6) | 0.9730 (10) | 0.054 (3)* | |
O33A | 0.8539 (3) | 0.1597 (4) | 1.0411 (6) | 0.051 (2) | |
HO33 | 0.8247 (10) | 0.1737 (12) | 1.0261 (19) | 0.051 (6)* | 0.50 |
HA33 | 0.8544 (15) | 0.1460 (17) | 1.091 (3) | 0.071 (9)* | 0.50 |
C43A | 0.8589 (3) | 0.1533 (4) | 0.8891 (4) | 0.0495 (18) | |
H43A | 0.8757 (6) | 0.1900 (7) | 0.8919 (11) | 0.059 (4)* | |
C53A | 0.8793 (3) | 0.1236 (3) | 0.8189 (4) | 0.0475 (17) | |
H53A | 0.8609 (6) | 0.0896 (7) | 0.8119 (11) | 0.060 (4)* | |
O53A | 0.9283 (3) | 0.1140 (4) | 0.8408 (5) | 0.051 (2) | |
C63A | 0.8728 (4) | 0.1501 (4) | 0.7318 (5) | 0.064 (2) | |
H63A | 0.8362 (9) | 0.1494 (10) | 0.7091 (16) | 0.081 (5)* | |
HA63 | 0.8920 (9) | 0.1332 (10) | 0.6945 (16) | 0.083 (6)* | |
O63A | 0.8833 (5) | 0.2013 (6) | 0.7378 (10) | 0.079 (3) | |
HO63 | 0.9133 (17) | 0.213 (3) | 0.728 (6) | 0.23 (3)* | |
O43A | 0.8093 (3) | 0.1573 (3) | 0.8691 (5) | 0.0419 (16) | |
C14A | 0.7897 (2) | 0.2044 (3) | 0.8465 (4) | 0.0404 (14) | |
H14A | 0.8163 (6) | 0.2328 (7) | 0.8515 (10) | 0.055 (3)* | |
C24A | 0.7534 (3) | 0.2151 (3) | 0.9081 (5) | 0.0461 (16) | |
H24A | 0.7378 (5) | 0.2496 (6) | 0.8928 (10) | 0.052 (3)* | |
O24A | 0.7745 (3) | 0.2144 (4) | 0.9938 (5) | 0.048 (2) | |
HO24 | 0.7996 (12) | 0.1956 (13) | 1.001 (2) | 0.055 (7)* | 0.50 |
HA24 | 0.7799 (11) | 0.2452 (13) | 1.017 (2) | 0.053 (6)* | 0.50 |
C34A | 0.7149 (2) | 0.1753 (3) | 0.8969 (4) | 0.0414 (15) | |
H34A | 0.7311 (5) | 0.1389 (6) | 0.9137 (10) | 0.053 (3)* | |
O34A | 0.6794 (3) | 0.1874 (5) | 0.9517 (6) | 0.053 (2) | |
HO34 | 0.6520 (8) | 0.1673 (10) | 0.9382 (15) | 0.040 (5)* | 0.50 |
HA34 | 0.693 (3) | 0.195 (3) | 1.000 (5) | 0.12 (2)* | 0.50 |
C44A | 0.6950 (2) | 0.1751 (3) | 0.8034 (4) | 0.0435 (15) | |
H44A | 0.6744 (6) | 0.2083 (7) | 0.7864 (11) | 0.060 (4)* | |
C54A | 0.7330 (2) | 0.1688 (3) | 0.7429 (4) | 0.0444 (16) | |
H54A | 0.7486 (5) | 0.1338 (6) | 0.7518 (10) | 0.053 (3)* | |
O54A | 0.7694 (3) | 0.2048 (4) | 0.7607 (6) | 0.0459 (18) | |
C64A | 0.7147 (3) | 0.1747 (3) | 0.6497 (5) | 0.0466 (16) | |
H64A | 0.6905 (6) | 0.1456 (7) | 0.6316 (10) | 0.057 (3)* | |
HA64 | 0.7432 (6) | 0.1717 (7) | 0.6078 (11) | 0.057 (3)* | |
O64A | 0.6901 (3) | 0.2206 (4) | 0.6342 (5) | 0.0482 (19) | |
HO64 | 0.7090 (7) | 0.2451 (7) | 0.6117 (12) | 0.063 (4)* | |
O44A | 0.6651 (3) | 0.1329 (4) | 0.7926 (6) | 0.049 (2) | |
C15A | 0.6175 (2) | 0.1375 (4) | 0.7597 (4) | 0.0465 (17) | |
H15A | 0.6084 (6) | 0.1778 (7) | 0.7489 (11) | 0.061 (4)* | |
C25A | 0.5878 (2) | 0.1150 (3) | 0.8261 (5) | 0.0453 (16) | |
H25A | 0.5512 (5) | 0.1167 (6) | 0.8001 (9) | 0.050 (3)* | |
O25A | 0.5948 (3) | 0.1429 (4) | 0.9047 (5) | 0.049 (2) | |
HO25 | 0.5702 (12) | 0.1614 (14) | 0.909 (2) | 0.057 (7)* | 0.50 |
HA25 | 0.619 (3) | 0.149 (3) | 0.927 (5) | 0.113 (19)* | 0.50 |
C35A | 0.6044 (2) | 0.0619 (3) | 0.8409 (4) | 0.0431 (15) | |
H35A | 0.6417 (5) | 0.0629 (6) | 0.8657 (9) | 0.050 (3)* | |
O35A | 0.5768 (3) | 0.0382 (4) | 0.9007 (6) | 0.0475 (19) | |
HO35 | 0.5796 (10) | 0.0019 (11) | 0.9003 (18) | 0.047 (6)* | 0.50 |
HA35 | 0.5784 (12) | 0.0515 (14) | 0.950 (2) | 0.060 (7)* | 0.50 |
C45A | 0.5979 (2) | 0.0338 (3) | 0.7569 (4) | 0.0411 (15) | |
H45A | 0.5603 (5) | 0.0298 (6) | 0.7367 (10) | 0.053 (3)* | |
C55A | 0.6211 (2) | 0.0614 (3) | 0.6853 (4) | 0.0439 (15) | |
H55A | 0.6591 (6) | 0.0584 (7) | 0.6995 (10) | 0.055 (3)* | |
O55A | 0.6082 (3) | 0.1139 (3) | 0.6811 (5) | 0.0421 (16)* | |
C65A | 0.6069 (3) | 0.0390 (3) | 0.5967 (5) | 0.0472 (16) | |
H65A | 0.6199 (5) | 0.0652 (6) | 0.5509 (10) | 0.053 (3)* | |
HA65 | 0.6238 (6) | 0.0049 (6) | 0.5944 (10) | 0.056 (3)* | |
O65A | 0.5575 (3) | 0.0333 (4) | 0.5799 (6) | 0.048 (2) | |
HO65 | 0.5468 (14) | 0.0000 (16) | 0.574 (2) | 0.065 (8)* | 0.50 |
HX65 | 0.5399 (14) | 0.0546 (16) | 0.604 (2) | 0.065 (8)* | 0.50 |
O45A | 0.6220 (3) | −0.0111 (4) | 0.7709 (6) | 0.0455 (18) | |
C16A | 0.5983 (3) | −0.0560 (3) | 0.7446 (4) | 0.0445 (15) | |
H16A | 0.5626 (7) | −0.0480 (8) | 0.7145 (12) | 0.065 (4)* | |
C26A | 0.5984 (3) | −0.0889 (3) | 0.8237 (5) | 0.0453 (16) | |
H26A | 0.5806 (5) | −0.1243 (6) | 0.8048 (10) | 0.053 (3)* | |
O26A | 0.5731 (3) | −0.0645 (4) | 0.8866 (6) | 0.049 (2) | |
HO26 | 0.5838 (13) | −0.0341 (15) | 0.896 (2) | 0.061 (8)* | 0.50 |
HA26 | 0.5582 (11) | −0.0888 (13) | 0.917 (2) | 0.055 (7)* | 0.50 |
C36A | 0.6490 (3) | −0.0999 (3) | 0.8586 (4) | 0.0435 (15) | |
H36A | 0.6672 (6) | −0.0664 (7) | 0.8750 (11) | 0.061 (4)* | |
O36A | 0.6503 (3) | −0.1320 (4) | 0.9305 (6) | 0.051 (2) | |
HO36 | 0.6771 (13) | −0.1489 (15) | 0.943 (2) | 0.064 (8)* | 0.50 |
HA36 | 0.6354 (12) | −0.1199 (14) | 0.976 (2) | 0.058 (7)* | 0.50 |
C46A | 0.6738 (3) | −0.1239 (3) | 0.7863 (5) | 0.0476 (17) | |
H46A | 0.6579 (7) | −0.1601 (8) | 0.7710 (13) | 0.068 (4)* | |
C56A | 0.6695 (3) | −0.0902 (4) | 0.7070 (5) | 0.057 (2) | |
H56A | 0.6885 (7) | −0.0570 (8) | 0.7233 (13) | 0.070 (4)* | |
O56A | 0.6210 (4) | −0.0807 (4) | 0.6802 (6) | 0.056 (2) | |
C66A | 0.6910 (4) | −0.1137 (5) | 0.6325 (6) | 0.068 (3) | |
H66A | 0.7282 (8) | −0.1265 (9) | 0.6518 (15) | 0.079 (5)* | |
HA66 | 0.674 (2) | −0.133 (2) | 0.601 (4) | 0.162 (19)* | |
O66A | 0.6934 (4) | −0.0783 (5) | 0.5642 (7) | 0.068 (3) | |
HO66 | 0.6643 (8) | −0.0807 (13) | 0.5317 (19) | 0.103 (8)* | |
O46A | 0.7223 (3) | −0.1283 (4) | 0.8173 (6) | 0.0477 (18) | |
C11B | 0.8462 (3) | −0.1432 (3) | 1.3440 (4) | 0.0468 (16) | |
H11B | 0.8827 (6) | −0.1530 (7) | 1.3688 (11) | 0.060 (4)* | |
C21B | 0.8321 (3) | −0.1652 (3) | 1.2554 (5) | 0.0477 (17) | |
H21B | 0.8325 (7) | −0.2043 (8) | 1.2604 (12) | 0.064 (4)* | |
O21B | 0.8640 (4) | −0.1494 (4) | 1.1972 (6) | 0.051 (2) | |
H21O | 0.8741 (14) | −0.1148 (17) | 1.206 (3) | 0.069 (9)* | 0.50 |
HB21 | 0.8801 (17) | −0.1738 (19) | 1.176 (3) | 0.078 (10)* | 0.50 |
C31B | 0.7822 (3) | −0.1484 (3) | 1.2267 (4) | 0.0454 (16) | |
H31B | 0.7811 (5) | −0.1088 (6) | 1.2240 (10) | 0.053 (3)* | |
O31B | 0.7657 (3) | −0.1704 (4) | 1.1461 (6) | 0.0505 (19) | |
H31O | 0.732 (2) | −0.165 (2) | 1.128 (3) | 0.089 (12)* | 0.50 |
HB31 | 0.7845 (10) | −0.1618 (11) | 1.1030 (18) | 0.047 (5)* | 0.50 |
C41B | 0.7494 (3) | −0.1647 (3) | 1.2938 (5) | 0.0476 (16) | |
H41B | 0.7461 (7) | −0.2044 (9) | 1.2894 (14) | 0.072 (4)* | |
C51B | 0.7685 (3) | −0.1479 (3) | 1.3844 (5) | 0.0460 (16) | |
H51B | 0.7644 (7) | −0.1074 (8) | 1.3875 (12) | 0.066 (4)* | |
O51B | 0.8167 (3) | −0.1602 (4) | 1.4042 (5) | 0.0471 (18) | |
C61B | 0.7431 (3) | −0.1714 (4) | 1.4542 (5) | 0.0497 (17) | |
H61B | 0.7567 (6) | −0.1545 (7) | 1.5151 (12) | 0.064 (4)* | |
HB61 | 0.7055 (6) | −0.1630 (7) | 1.4447 (11) | 0.060 (4)* | |
O61B | 0.7491 (3) | −0.2244 (4) | 1.4551 (6) | 0.0494 (19) | |
H61O | 0.7189 (7) | −0.2398 (11) | 1.4516 (19) | 0.095 (7)* | |
O41B | 0.7055 (3) | −0.1391 (4) | 1.2706 (6) | 0.0499 (19) | |
C12B | 0.6642 (3) | −0.1673 (3) | 1.2633 (4) | 0.0474 (17) | |
H12B | 0.6721 (6) | −0.2057 (7) | 1.2788 (11) | 0.062 (4)* | |
C22B | 0.6403 (3) | −0.1609 (3) | 1.1735 (5) | 0.0445 (15) | |
H22B | 0.6081 (6) | −0.1818 (6) | 1.1673 (10) | 0.054 (3)* | |
O22B | 0.6694 (3) | −0.1805 (4) | 1.1111 (6) | 0.051 (2) | |
H22O | 0.7021 (10) | −0.1725 (12) | 1.1228 (18) | 0.048 (6)* | 0.50 |
HB22 | 0.650 (3) | −0.191 (3) | 1.066 (5) | 0.112 (18)* | 0.50 |
C32B | 0.6284 (3) | −0.1059 (3) | 1.1577 (5) | 0.0440 (15) | |
H32B | 0.6608 (5) | −0.0849 (6) | 1.1643 (10) | 0.052 (3)* | |
O32B | 0.6056 (3) | −0.0993 (4) | 1.0736 (5) | 0.0471 (18) | |
H32O | 0.5887 (14) | −0.0726 (16) | 1.065 (3) | 0.068 (9)* | 0.50 |
HB32 | 0.6231 (13) | −0.1070 (15) | 1.032 (2) | 0.063 (8)* | 0.50 |
C42B | 0.5970 (3) | −0.0901 (3) | 1.2249 (4) | 0.0417 (14) | |
H42B | 0.5641 (5) | −0.1110 (6) | 1.2139 (10) | 0.053 (3)* | |
C52B | 0.6212 (3) | −0.1002 (3) | 1.3157 (4) | 0.0459 (16) | |
H52B | 0.6519 (6) | −0.0765 (7) | 1.3264 (10) | 0.056 (3)* | |
O52B | 0.6344 (3) | −0.1518 (4) | 1.3250 (6) | 0.0486 (19) | |
C62B | 0.5881 (3) | −0.0903 (4) | 1.3832 (5) | 0.053 (2) | |
H62B | 0.5758 (7) | −0.0526 (8) | 1.3762 (12) | 0.065 (4)* | |
HB62 | 0.5607 (9) | −0.1126 (10) | 1.3711 (16) | 0.084 (6)* | |
O62B | 0.6097 (4) | −0.1005 (5) | 1.4685 (6) | 0.071 (3) | |
H62O | 0.6122 (13) | −0.1351 (8) | 1.475 (2) | 0.111 (9)* | |
O42B | 0.5892 (3) | −0.0381 (4) | 1.2154 (5) | 0.0440 (17) | |
C13B | 0.5422 (2) | −0.0202 (3) | 1.2045 (4) | 0.0422 (15) | |
H13B | 0.5168 (5) | −0.0511 (6) | 1.1999 (10) | 0.052 (3)* | |
C23B | 0.5363 (2) | 0.0099 (3) | 1.1227 (4) | 0.0390 (13) | |
H23B | 0.5004 (5) | 0.0250 (6) | 1.1150 (9) | 0.048 (3)* | |
O23B | 0.5421 (3) | −0.0207 (4) | 1.0497 (5) | 0.0465 (19) | |
H23O | 0.5638 (12) | −0.0433 (13) | 1.060 (2) | 0.056 (7)* | 0.50 |
HB23 | 0.5174 (12) | −0.0253 (13) | 1.015 (2) | 0.056 (6)* | 0.50 |
C33B | 0.5705 (2) | 0.0529 (3) | 1.1303 (4) | 0.0404 (14) | |
H33B | 0.6060 (5) | 0.0372 (6) | 1.1381 (10) | 0.053 (3)* | |
O33B | 0.5643 (3) | 0.0844 (4) | 1.0560 (5) | 0.0471 (19) | |
H33O | 0.5872 (13) | 0.1133 (16) | 1.065 (2) | 0.065 (8)* | 0.50 |
HB33 | 0.5702 (12) | 0.0643 (13) | 1.008 (2) | 0.057 (7)* | 0.50 |
C43B | 0.5637 (2) | 0.0832 (3) | 1.2096 (4) | 0.0391 (13) | |
H43B | 0.5314 (6) | 0.1042 (7) | 1.1994 (11) | 0.058 (3)* | |
C53B | 0.5635 (2) | 0.0505 (3) | 1.2897 (4) | 0.0387 (13) | |
H53B | 0.5989 (5) | 0.0374 (5) | 1.3065 (8) | 0.045 (3)* | |
O53B | 0.5321 (3) | 0.0086 (3) | 1.2746 (5) | 0.0397 (16) | |
C63B | 0.5470 (3) | 0.0795 (3) | 1.3654 (4) | 0.0443 (15) | |
H63B | 0.5500 (5) | 0.0538 (6) | 1.4224 (10) | 0.054 (3)* | |
HB63 | 0.5720 (6) | 0.1092 (6) | 1.3814 (10) | 0.055 (3)* | |
O63B | 0.5009 (3) | 0.0969 (4) | 1.3475 (6) | 0.0469 (19) | |
H63O | 0.4804 (11) | 0.0749 (13) | 1.373 (2) | 0.054 (6)* | 0.50 |
H63X | 0.4943 (17) | 0.131 (2) | 1.368 (3) | 0.080 (11)* | 0.50 |
O43B | 0.6036 (3) | 0.1159 (3) | 1.2235 (6) | 0.0442 (17) | |
C14B | 0.5973 (2) | 0.1670 (3) | 1.2279 (4) | 0.0411 (14) | |
H14B | 0.5603 (5) | 0.1780 (6) | 1.2178 (10) | 0.051 (3)* | |
C24B | 0.6262 (2) | 0.1899 (3) | 1.1609 (4) | 0.0408 (14) | |
H24B | 0.6238 (6) | 0.2304 (7) | 1.1681 (10) | 0.055 (3)* | |
O24B | 0.6079 (3) | 0.1765 (5) | 1.0766 (5) | 0.049 (2) | |
H24O | 0.5979 (9) | 0.1460 (12) | 1.0683 (17) | 0.045 (5)* | 0.50 |
HB24 | 0.6001 (13) | 0.2016 (15) | 1.048 (2) | 0.061 (8)* | 0.50 |
C34B | 0.6772 (2) | 0.1728 (3) | 1.1804 (4) | 0.0406 (14) | |
H34B | 0.6776 (6) | 0.1322 (7) | 1.1767 (10) | 0.056 (3)* | |
O34B | 0.7073 (3) | 0.1949 (4) | 1.1234 (5) | 0.0458 (18) | |
H34O | 0.6964 (7) | 0.1867 (8) | 1.0644 (13) | 0.029 (4)* | 0.50 |
HB34 | 0.738 (4) | 0.193 (4) | 1.135 (7) | 0.15 (3)* | 0.50 |
C44B | 0.6947 (3) | 0.1875 (3) | 1.2706 (4) | 0.0427 (15) | |
H44B | 0.6993 (6) | 0.2281 (6) | 1.2726 (10) | 0.054 (3)* | |
C54B | 0.6617 (2) | 0.1712 (3) | 1.3370 (4) | 0.0423 (15) | |
H54B | 0.6647 (6) | 0.1309 (7) | 1.3433 (11) | 0.058 (3)* | |
O54B | 0.6144 (3) | 0.1848 (4) | 1.3100 (6) | 0.0478 (19) | |
C64B | 0.6755 (3) | 0.1947 (3) | 1.4242 (4) | 0.0469 (16) | |
H64B | 0.6504 (6) | 0.1832 (7) | 1.4658 (11) | 0.061 (4)* | |
HB64 | 0.7095 (6) | 0.1798 (7) | 1.4496 (11) | 0.060 (4)* | |
O64B | 0.6773 (4) | 0.2472 (4) | 1.4198 (7) | 0.056 (2) | |
H64O | 0.6979 (8) | 0.2604 (9) | 1.4564 (15) | 0.074 (5)* | |
O44B | 0.7389 (3) | 0.1627 (4) | 1.2895 (5) | 0.0460 (18) | |
C15B | 0.7774 (3) | 0.1913 (4) | 1.3257 (5) | 0.0500 (18) | |
H15B | 0.7682 (6) | 0.2292 (7) | 1.3345 (10) | 0.057 (3)* | |
C25B | 0.8160 (3) | 0.1864 (3) | 1.2662 (5) | 0.0452 (15) | |
H25B | 0.8472 (6) | 0.2064 (7) | 1.2942 (11) | 0.059 (4)* | |
O25B | 0.8019 (3) | 0.2062 (4) | 1.1840 (5) | 0.0481 (19) | |
H25O | 0.7704 (7) | 0.1954 (8) | 1.1636 (13) | 0.032 (4)* | 0.50 |
HB25 | 0.832 (3) | 0.216 (3) | 1.157 (5) | 0.116 (19)* | 0.50 |
C35B | 0.8303 (3) | 0.1319 (3) | 1.2605 (4) | 0.0451 (16) | |
H35B | 0.8004 (5) | 0.1090 (6) | 1.2344 (10) | 0.054 (3)* | |
O35B | 0.8681 (3) | 0.1267 (4) | 1.2079 (6) | 0.051 (2) | |
H35O | 0.8819 (11) | 0.0965 (13) | 1.214 (2) | 0.054 (7)* | 0.50 |
HB35 | 0.8604 (10) | 0.1372 (12) | 1.1533 (19) | 0.050 (6)* | 0.50 |
C45B | 0.8466 (3) | 0.1136 (3) | 1.3512 (4) | 0.0451 (16) | |
H45B | 0.8771 (6) | 0.1336 (6) | 1.3759 (10) | 0.055 (3)* | |
C55B | 0.8071 (3) | 0.1216 (3) | 1.4092 (4) | 0.0463 (16) | |
H55B | 0.7795 (7) | 0.0968 (7) | 1.3885 (12) | 0.063 (4)* | |
O55B | 0.7937 (3) | 0.1732 (4) | 1.4085 (5) | 0.0451 (17) | |
C65B | 0.8231 (4) | 0.1093 (4) | 1.5011 (5) | 0.067 (3) | |
H65B | 0.7937 (9) | 0.1164 (10) | 1.5391 (16) | 0.084 (6)* | |
HB65 | 0.8323 (8) | 0.0703 (9) | 1.5060 (14) | 0.074 (5)* | |
O65B | 0.8618 (5) | 0.1393 (5) | 1.5310 (7) | 0.071 (3) | |
H65O | 0.8898 (13) | 0.1212 (19) | 1.549 (3) | 0.152 (15)* | |
O45B | 0.8551 (3) | 0.0622 (4) | 1.3466 (6) | 0.0449 (18) | |
C16B | 0.9001 (3) | 0.0450 (4) | 1.3824 (5) | 0.055 (2) | |
H16B | 0.9222 (7) | 0.0756 (8) | 1.4046 (13) | 0.067 (4)* | |
C26B | 0.9216 (3) | 0.0145 (4) | 1.3138 (5) | 0.0535 (18) | |
H26B | 0.9560 (8) | −0.0006 (9) | 1.3411 (14) | 0.076 (5)* | |
O26B | 0.9297 (4) | 0.0470 (5) | 1.2431 (7) | 0.059 (2) | |
H26O | 0.9064 (13) | 0.0687 (15) | 1.236 (2) | 0.062 (8)* | 0.50 |
HB26 | 0.951 (2) | 0.065 (3) | 1.244 (4) | 0.098 (15)* | 0.50 |
C36B | 0.8892 (3) | −0.0280 (3) | 1.2845 (5) | 0.0475 (16) | |
H36B | 0.8559 (5) | −0.0118 (6) | 1.2558 (10) | 0.054 (3)* | |
O36B | 0.9094 (5) | −0.0579 (5) | 1.2225 (7) | 0.063 (3) | |
H36O | 0.8923 (14) | −0.0850 (16) | 1.205 (2) | 0.066 (8)* | 0.50 |
HB36 | 0.9139 (14) | −0.0402 (16) | 1.177 (3) | 0.069 (9)* | 0.50 |
C46B | 0.8801 (3) | −0.0597 (4) | 1.3628 (5) | 0.0511 (17) | |
H46B | 0.9113 (6) | −0.0824 (7) | 1.3840 (12) | 0.062 (4)* | |
C56B | 0.8654 (3) | −0.0272 (4) | 1.4361 (5) | 0.0533 (18) | |
H56B | 0.8305 (7) | −0.0151 (8) | 1.4182 (12) | 0.066 (4)* | |
O56B | 0.8956 (4) | 0.0141 (4) | 1.4554 (7) | 0.059 (2) | |
C66B | 0.8752 (5) | −0.0564 (6) | 1.5193 (9) | 0.048 (3)* | 0.50 |
H66B | 0.8550 (8) | −0.0950 (11) | 1.5125 (9) | 0.074 (9)* | 0.50 |
HB66 | 0.9161 (11) | −0.0649 (6) | 1.5312 (9) | 0.062 (7)* | 0.50 |
O66B | 0.8606 (8) | −0.0295 (9) | 1.5937 (15) | 0.058 (5)* | 0.50 |
H66O | 0.8839 (18) | −0.0248 (19) | 1.628 (3) | 0.081 (11)* | 0.50 |
CB66 | 0.8571 (6) | −0.0605 (6) | 1.5154 (10) | 0.051 (4)* | 0.50 |
HC66 | 0.8505 (6) | −0.0363 (11) | 1.569 (2) | 0.088 (16)* | 0.50 |
H66C | 0.8255 (11) | −0.0831 (10) | 1.4993 (12) | 0.071 (9)* | 0.50 |
OB66 | 0.8928 (12) | −0.0907 (13) | 1.541 (2) | 0.085 (7)* | 0.50 |
O46B | 0.8417 (3) | −0.0911 (4) | 1.3339 (5) | 0.051 (2) | |
OW1 | 0.5948 (4) | −0.2199 (4) | 1.0033 (6) | 0.059 (2) | |
HW1 | 0.5770 (9) | −0.2377 (10) | 1.0405 (18) | 0.104 (8)* | |
H1W | 0.6231 (7) | −0.2105 (11) | 1.0322 (18) | 0.055 (6)* | 0.50 |
HX1 | 0.5768 (10) | −0.1917 (11) | 0.985 (3) | 0.080 (10)* | 0.50 |
OW2 | 0.4868 (5) | −0.1773 (5) | 0.7954 (8) | 0.075 (3) | |
HW2 | 0.5028 (12) | −0.1653 (13) | 0.8467 (16) | 0.117 (10)* | |
H2W | 0.483 (2) | −0.2116 (9) | 0.799 (3) | 0.12 (2)* | 0.50 |
HX2 | 0.506 (2) | −0.171 (3) | 0.751 (2) | 0.14 (2)* | 0.50 |
OW3 | 0.8875 (5) | 0.2493 (6) | 1.1564 (7) | 0.076 (4) | |
HW3 | 0.8579 (8) | 0.2339 (10) | 1.1516 (18) | 0.076 (6)* | 0.75 |
H3W | 0.8908 (15) | 0.2672 (16) | 1.1068 (18) | 0.122 (14)* | 0.75 |
HX3 | 0.8907 (17) | 0.2694 (17) | 1.205 (2) | 0.102 (15)* | 0.50 |
OW4 | 0.6026 (6) | 0.2630 (7) | 0.9777 (13) | 0.054 (4)* | 0.50 |
HW4 | 0.6283 (10) | 0.2849 (11) | 0.978 (2) | 0.066 (8)* | 0.50 |
H4W | 0.6145 (17) | 0.2314 (10) | 0.995 (4) | 0.103 (15)* | 0.50 |
O4W | 0.5327 (16) | 0.2345 (13) | 1.030 (3) | 0.106 (10)* | 0.50 |
HX4 | 0.5357 (16) | 0.2656 (13) | 1.003 (3) | 0.076 (10)* | 0.50 |
OW5 | 0.5379 (3) | −0.0640 (4) | 1.5592 (6) | 0.056 (2) | |
HW5 | 0.5642 (7) | −0.0776 (9) | 1.5351 (17) | 0.093 (7)* | |
H5W | 0.5123 (8) | −0.0649 (13) | 1.518 (2) | 0.073 (10)* | 0.50 |
HX5 | 0.5457 (12) | −0.0294 (8) | 1.567 (3) | 0.075 (9)* | 0.50 |
OW6 | 0.9664 (9) | 0.2308 (11) | 0.7299 (15) | 0.076 (6)* | 0.50 |
HW6 | 0.9930 (14) | 0.215 (2) | 0.761 (3) | 0.090 (12)* | 0.50 |
H6W | 0.976 (2) | 0.236 (3) | 0.674 (2) | 0.115 (19)* | 0.50 |
OW7 | 0.5254 (4) | −0.1498 (5) | 1.6512 (8) | 0.072 (3) | |
HW7 | 0.5283 (12) | −0.1185 (8) | 1.626 (2) | 0.116 (10)* | |
H7W | 0.5545 (9) | −0.1658 (13) | 1.657 (3) | 0.087 (12)* | 0.50 |
HX7 | 0.5055 (13) | −0.1688 (13) | 1.611 (3) | 0.089 (12)* | 0.50 |
OW8 | 0.5955 (4) | 0.2406 (5) | 0.6073 (13) | 0.086 (4) | |
HW8 | 0.6268 (6) | 0.2316 (9) | 0.6112 (15) | 0.080 (5)* | |
OW10 | 1.0073 (11) | −0.1029 (13) | 0.7030 (19) | 0.099 (9)* | 0.50 |
HW10 | 0.9920 (13) | −0.1282 (14) | 0.730 (3) | 0.075 (9)* | 0.50 |
H10W | 1.0335 (11) | −0.0922 (15) | 0.739 (2) | 0.071 (9)* | 0.50 |
O10W | 1.0234 (16) | −0.1249 (19) | 0.805 (3) | 0.111 (11)* | 0.50 |
OW9 | 0.4544 (11) | 0.2503 (12) | 0.629 (3) | 0.108 (11)* | 0.50 |
HW9 | 0.4762 (11) | 0.2260 (14) | 0.612 (3) | 0.072 (9)* | 0.50 |
H9W | 0.4263 (11) | 0.2328 (17) | 0.636 (3) | 0.081 (11)* | 0.50 |
OW11 | 0.9221 (11) | −0.2305 (15) | 1.210 (2) | 0.097 (9)* | 0.50 |
HW11 | 0.9162 (15) | −0.2462 (17) | 1.154 (2) | 0.078 (10)* | 0.50 |
H11W | 0.9557 (12) | −0.227 (3) | 1.216 (4) | 0.13 (2)* | 0.50 |
O11W | 0.8901 (8) | −0.2326 (9) | 1.1239 (16) | 0.067 (5)* | 0.50 |
HX11 | 0.8658 (13) | −0.2534 (16) | 1.097 (3) | 0.079 (10)* | 0.50 |
OW12 | 0.5781 (10) | 0.3163 (11) | 0.4899 (17) | 0.076 (6)* | 0.50 |
HW12 | 0.5676 (18) | 0.2950 (18) | 0.444 (3) | 0.087 (12)* | 0.50 |
OW13 | 1.1114 (5) | 0.2985 (6) | 1.5039 (8) | 0.056 (3)* | 0.75 |
HW13 | 1.1129 (11) | 0.2906 (13) | 1.5623 (12) | 0.081 (7)* | 0.75 |
H13W | 1.1337 (15) | 0.2798 (19) | 1.477 (2) | 0.124 (14)* | 0.75 |
OW14 | 0.5308 (3) | −0.1461 (4) | 0.9435 (6) | 0.057 (2) | |
HW14 | 0.5563 (9) | −0.1679 (9) | 0.964 (2) | 0.055 (6)* | 0.50 |
H14W | 0.5455 (11) | −0.1147 (8) | 0.938 (2) | 0.065 (8)* | 0.50 |
HX14 | 0.5144 (15) | −0.1583 (19) | 0.8916 (17) | 0.085 (11)* | 0.50 |
H14X | 0.5092 (13) | −0.1470 (17) | 0.985 (2) | 0.078 (11)* | 0.50 |
OW15 | 0.8377 (4) | 0.2312 (5) | 1.5799 (8) | 0.076 (3) | |
HW15 | 0.8513 (11) | 0.2272 (11) | 1.6366 (11) | 0.104 (8)* | |
H15W | 0.8568 (12) | 0.2553 (11) | 1.5545 (19) | 0.065 (8)* | 0.50 |
HX15 | 0.8444 (18) | 0.2010 (10) | 1.551 (2) | 0.095 (14)* | 0.50 |
OW16 | 0.9386 (6) | 0.0810 (6) | 1.5836 (10) | 0.043 (3)* | 0.50 |
HW16 | 0.930 (2) | 0.0495 (14) | 1.560 (4) | 0.114 (18)* | 0.50 |
H16W | 0.957 (3) | 0.076 (2) | 1.637 (3) | 0.13 (2)* | 0.50 |
OW17 | 0.9045 (6) | 0.2785 (6) | 1.3260 (9) | 0.099 (6) | |
HW17 | 0.9260 (11) | 0.3054 (10) | 1.328 (2) | 0.066 (8)* | 0.50 |
H17W | 0.9224 (13) | 0.2495 (9) | 1.341 (2) | 0.127 (12)* | |
HX17 | 0.8958 (16) | 0.2741 (15) | 1.2651 (15) | 0.092 (13)* | 0.50 |
OW18 | 0.9629 (10) | −0.1904 (12) | 0.779 (2) | 0.107 (11)* | 0.50 |
HW18 | 0.9771 (16) | −0.2125 (18) | 0.742 (3) | 0.055 (13)* | 0.25 |
H18W | 0.9323 (11) | −0.1847 (19) | 0.751 (3) | 0.095 (14)* | 0.50 |
HX18 | 0.9788 (18) | −0.1599 (15) | 0.779 (5) | 0.070 (17)* | 0.25 |
O19W | 0.5168 (6) | 0.1856 (9) | 0.5838 (12) | 0.056 (4)* | 0.50 |
HW19 | 0.5488 (9) | 0.1949 (16) | 0.590 (2) | 0.069 (9)* | 0.50 |
HX19 | 0.5066 (18) | 0.187 (3) | 0.5240 (19) | 0.110 (19)* | 0.50 |
OW19 | 0.5127 (10) | 0.1932 (10) | 0.639 (2) | 0.083 (7)* | 0.50 |
H19W | 0.5133 (15) | 0.1596 (11) | 0.618 (3) | 0.074 (9)* | 0.50 |
HY19 | 0.5380 (17) | 0.2090 (17) | 0.615 (4) | 0.095 (15)* | 0.50 |
OW20 | 1.0372 (4) | 0.1818 (7) | 0.8344 (9) | 0.104 (7) | |
HW20 | 1.0633 (8) | 0.2033 (10) | 0.839 (2) | 0.104 (8)* | |
H20W | 1.0470 (10) | 0.1503 (8) | 0.851 (2) | 0.061 (7)* | 0.50 |
HX20 | 1.0129 (13) | 0.1936 (15) | 0.862 (4) | 0.13 (2)* | 0.50 |
OW21 | 1.0000 | 0.0501 (18) | 1.5000 | 0.084 (10)* | 0.50 |
OW22 | 0.9976 (7) | 0.1084 (8) | 1.7185 (14) | 0.146 (13) | |
HW22 | 0.9773 (11) | 0.1033 (14) | 1.7608 (19) | 0.105 (9)* | |
OW23 | 0.9595 (9) | 0.2348 (10) | 0.8748 (16) | 0.071 (6)* | 0.50 |
HW23 | 0.9692 (18) | 0.2635 (14) | 0.846 (3) | 0.086 (11)* | 0.50 |
O23W | 0.9812 (11) | 0.2256 (16) | 0.958 (2) | 0.103 (10)* | 0.50 |
HX23 | 1.0000 | 0.244 (2) | 1.0000 | 0.13 (3)* | 0.50 |
H23X | 0.9996 (19) | 0.219 (2) | 0.913 (3) | 0.105 (16)* | 0.50 |
OW24 | 1.0252 (6) | 0.2732 (7) | 1.4301 (11) | 0.050 (4)* | 0.50 |
HW24 | 1.0553 (8) | 0.2806 (17) | 1.455 (2) | 0.079 (10)* | 0.50 |
H24W | 1.0133 (15) | 0.3000 (16) | 1.397 (3) | 0.053 (12)* | 0.25 |
HX24 | 1.0050 (13) | 0.268 (2) | 1.473 (3) | 0.059 (14)* | 0.25 |
OW25 | 0.5087 (7) | 0.1591 (7) | 0.9385 (15) | 0.062 (5)* | 0.50 |
HW25 | 0.4860 (9) | 0.1355 (9) | 0.948 (2) | 0.054 (6)* | 0.50 |
H25W | 0.4964 (13) | 0.1909 (8) | 0.939 (3) | 0.074 (9)* | 0.50 |
O25W | 0.5147 (14) | 0.1904 (12) | 0.882 (3) | 0.102 (10)* | 0.50 |
HX25 | 0.5007 (15) | 0.2220 (13) | 0.867 (3) | 0.076 (10)* | 0.50 |
O1 | 0.7683 (13) | −0.0056 (13) | 0.5883 (14) | 0.147 (11)* | 0.80 |
HO1 | 0.798 (2) | −0.019 (6) | 0.578 (8) | 0.34 (8)* | 0.80 |
C1 | 0.7657 (7) | 0.0278 (7) | 0.6605 (13) | 0.101 (5)* | 0.80 |
H1C1 | 0.7846 (19) | 0.0625 (13) | 0.661 (4) | 0.138 (16)* | 0.80 |
H2C1 | 0.7287 (10) | 0.030 (4) | 0.666 (6) | 0.19 (3)* | 0.80 |
C2 | 0.7783 (5) | 0.0057 (7) | 0.7453 (9) | 0.078 (4) | 0.80 |
H1C2 | 0.8114 (18) | −0.008 (2) | 0.757 (3) | 0.121 (13)* | 0.80 |
H2C2 | 0.7634 (18) | −0.035 (2) | 0.737 (3) | 0.121 (13)* | 0.80 |
C3 | 0.7590 (5) | 0.0293 (5) | 0.8205 (9) | 0.068 (3) | 0.80 |
H1C3 | 0.7774 (17) | 0.0648 (19) | 0.831 (3) | 0.117 (12)* | 0.80 |
H2C3 | 0.7228 (14) | 0.0380 (15) | 0.810 (2) | 0.097 (9)* | 0.80 |
C4 | 0.7687 (5) | 0.0012 (6) | 0.9043 (10) | 0.073 (3) | 0.80 |
H1C4 | 0.8052 (15) | 0.0001 (16) | 0.918 (3) | 0.104 (10)* | 0.80 |
H2C4 | 0.7556 (14) | −0.0334 (16) | 0.894 (3) | 0.100 (9)* | 0.80 |
C5 | 0.7468 (6) | 0.0268 (6) | 0.9763 (9) | 0.076 (4) | 0.80 |
H1C5 | 0.7591 (13) | 0.0622 (16) | 0.984 (2) | 0.097 (9)* | 0.80 |
H2C5 | 0.7092 (15) | 0.0255 (16) | 0.965 (3) | 0.102 (9)* | 0.80 |
C6 | 0.7563 (5) | 0.0019 (6) | 1.0647 (12) | 0.078 (4) | 0.80 |
H1C6 | 0.7913 (12) | 0.0004 (14) | 1.087 (2) | 0.090 (8)* | 0.80 |
H2C6 | 0.7484 (14) | −0.0387 (16) | 1.055 (3) | 0.100 (9)* | 0.80 |
C7 | 0.7273 (5) | 0.0227 (7) | 1.1352 (10) | 0.077 (4) | 0.80 |
H1C7 | 0.6899 (10) | 0.0214 (12) | 1.1135 (18) | 0.079 (6)* | 0.80 |
H2C7 | 0.7343 (13) | 0.0643 (15) | 1.141 (2) | 0.096 (9)* | 0.80 |
C8 | 0.7387 (4) | 0.0008 (5) | 1.2254 (9) | 0.066 (3) | 0.80 |
H1C8 | 0.7755 (11) | 0.0082 (12) | 1.2431 (18) | 0.079 (6)* | 0.80 |
H2C8 | 0.7338 (12) | −0.0364 (14) | 1.219 (2) | 0.091 (8)* | 0.80 |
C9 | 0.7090 (4) | 0.0234 (5) | 1.2900 (9) | 0.062 (3) | 0.80 |
H1C9 | 0.6717 (10) | 0.0173 (12) | 1.2686 (18) | 0.077 (6)* | 0.80 |
H2C9 | 0.7113 (10) | 0.0647 (12) | 1.2880 (18) | 0.077 (6)* | 0.80 |
C10 | 0.7202 (4) | 0.0054 (6) | 1.3800 (9) | 0.068 (3) | 0.80 |
H10C | 0.7583 (9) | 0.0135 (10) | 1.4014 (15) | 0.065 (5)* | 0.80 |
H20C | 0.7183 (12) | −0.0336 (14) | 1.382 (2) | 0.092 (8)* | 0.80 |
C11 | 0.6901 (5) | 0.0252 (9) | 1.4443 (12) | 0.087 (5) | 0.80 |
H11C | 0.6531 (13) | 0.0116 (14) | 1.427 (2) | 0.092 (8)* | 0.80 |
H21C | 0.691 (2) | 0.066 (3) | 1.436 (4) | 0.140 (17)* | 0.80 |
H31C | 0.6953 (15) | 0.0132 (17) | 1.502 (3) | 0.107 (10)* | 0.80 |
U11 | U22 | U33 | U12 | U13 | U23 | |
C11A | 0.047 (4) | 0.047 (4) | 0.043 (3) | 0.006 (3) | 0.011 (3) | 0.004 (3) |
C21A | 0.046 (4) | 0.052 (4) | 0.047 (4) | 0.006 (3) | 0.008 (3) | 0.004 (3) |
O21A | 0.055 (5) | 0.066 (7) | 0.044 (4) | 0.019 (5) | 0.010 (4) | 0.003 (4) |
C31A | 0.042 (3) | 0.046 (4) | 0.045 (3) | 0.004 (3) | 0.011 (3) | 0.003 (3) |
O31A | 0.048 (4) | 0.086 (8) | 0.037 (4) | 0.004 (5) | 0.001 (3) | −0.004 (4) |
C41A | 0.045 (3) | 0.057 (5) | 0.044 (4) | −0.001 (3) | 0.012 (3) | −0.004 (3) |
C51A | 0.046 (3) | 0.061 (5) | 0.037 (3) | −0.002 (3) | 0.010 (3) | −0.003 (3) |
O51A | 0.044 (4) | 0.050 (5) | 0.045 (4) | −0.005 (4) | 0.010 (3) | 0.000 (4) |
C61A | 0.050 (4) | 0.067 (5) | 0.051 (4) | −0.004 (4) | 0.017 (3) | −0.005 (4) |
O61A | 0.051 (5) | 0.065 (6) | 0.064 (6) | 0.011 (5) | 0.017 (4) | 0.001 (5) |
O41A | 0.041 (4) | 0.060 (6) | 0.050 (4) | −0.001 (4) | 0.003 (3) | −0.004 (4) |
C12A | 0.045 (4) | 0.087 (7) | 0.051 (4) | 0.000 (4) | 0.008 (3) | −0.011 (4) |
C22A | 0.050 (4) | 0.061 (5) | 0.061 (5) | −0.003 (4) | −0.002 (3) | 0.003 (4) |
O22A | 0.073 (7) | 0.074 (8) | 0.049 (5) | −0.008 (6) | 0.003 (5) | 0.010 (5) |
C32A | 0.048 (4) | 0.057 (5) | 0.043 (4) | −0.003 (3) | 0.001 (3) | −0.004 (3) |
O32A | 0.058 (5) | 0.065 (7) | 0.039 (4) | −0.008 (5) | 0.005 (4) | −0.007 (4) |
C42A | 0.042 (3) | 0.074 (6) | 0.038 (3) | 0.000 (4) | 0.005 (3) | 0.001 (3) |
C52A | 0.053 (4) | 0.086 (7) | 0.038 (3) | −0.014 (4) | 0.009 (3) | −0.009 (4) |
O52A | 0.055 (5) | 0.072 (7) | 0.063 (6) | −0.003 (5) | 0.017 (4) | −0.017 (5) |
C62A | 0.101 (8) | 0.087 (8) | 0.050 (5) | −0.023 (7) | 0.038 (5) | −0.019 (5) |
O62A | 0.084 (11) | 0.33 (5) | 0.087 (11) | −0.06 (2) | 0.042 (10) | −0.09 (2) |
O42A | 0.039 (4) | 0.055 (5) | 0.055 (5) | −0.007 (4) | 0.006 (3) | 0.004 (4) |
C13A | 0.051 (4) | 0.062 (5) | 0.042 (4) | −0.007 (4) | 0.003 (3) | 0.006 (3) |
C23A | 0.040 (3) | 0.070 (5) | 0.035 (3) | 0.002 (3) | 0.002 (2) | 0.010 (3) |
O23A | 0.054 (5) | 0.076 (9) | 0.034 (4) | 0.004 (5) | 0.000 (3) | 0.012 (5) |
C33A | 0.041 (3) | 0.050 (4) | 0.041 (3) | −0.002 (3) | 0.003 (2) | 0.001 (3) |
O33A | 0.049 (5) | 0.059 (6) | 0.044 (5) | 0.006 (4) | −0.003 (3) | −0.009 (4) |
C43A | 0.040 (3) | 0.076 (6) | 0.032 (3) | −0.002 (3) | 0.003 (2) | −0.002 (3) |
C53A | 0.048 (4) | 0.061 (5) | 0.034 (3) | 0.008 (3) | 0.009 (3) | 0.005 (3) |
O53A | 0.043 (4) | 0.077 (6) | 0.033 (4) | 0.001 (4) | 0.002 (3) | 0.004 (4) |
C63A | 0.071 (5) | 0.084 (7) | 0.036 (4) | 0.013 (5) | 0.000 (3) | 0.020 (4) |
O63A | 0.072 (7) | 0.087 (9) | 0.078 (8) | 0.005 (7) | 0.010 (6) | 0.021 (7) |
O43A | 0.037 (3) | 0.048 (5) | 0.042 (4) | −0.001 (3) | 0.007 (3) | 0.000 (3) |
C14A | 0.036 (3) | 0.051 (4) | 0.034 (3) | −0.002 (3) | 0.005 (2) | 0.003 (3) |
C24A | 0.043 (3) | 0.057 (5) | 0.038 (3) | −0.004 (3) | 0.004 (3) | −0.002 (3) |
O24A | 0.053 (5) | 0.059 (6) | 0.033 (4) | −0.003 (4) | 0.005 (3) | −0.002 (4) |
C34A | 0.038 (3) | 0.054 (4) | 0.033 (3) | −0.006 (3) | 0.007 (2) | −0.002 (3) |
O34A | 0.044 (4) | 0.075 (7) | 0.043 (4) | −0.008 (4) | 0.015 (3) | 0.000 (4) |
C44A | 0.042 (3) | 0.059 (5) | 0.030 (3) | −0.003 (3) | 0.004 (2) | 0.001 (3) |
C54A | 0.042 (3) | 0.061 (5) | 0.031 (3) | −0.014 (3) | 0.005 (2) | −0.006 (3) |
O54A | 0.041 (4) | 0.049 (5) | 0.048 (4) | −0.004 (3) | 0.005 (3) | 0.001 (4) |
C64A | 0.051 (4) | 0.053 (4) | 0.036 (3) | 0.001 (3) | 0.002 (3) | 0.004 (3) |
O64A | 0.050 (4) | 0.061 (6) | 0.033 (3) | 0.000 (4) | −0.003 (3) | 0.001 (4) |
O44A | 0.035 (4) | 0.060 (5) | 0.053 (4) | −0.002 (4) | 0.002 (3) | 0.009 (4) |
C15A | 0.035 (3) | 0.070 (5) | 0.034 (3) | −0.003 (3) | 0.003 (2) | 0.009 (3) |
C25A | 0.038 (3) | 0.058 (5) | 0.041 (3) | 0.002 (3) | 0.008 (2) | 0.000 (3) |
O25A | 0.044 (4) | 0.066 (6) | 0.035 (4) | −0.003 (4) | 0.005 (3) | −0.006 (4) |
C35A | 0.038 (3) | 0.055 (4) | 0.036 (3) | −0.002 (3) | 0.003 (2) | −0.003 (3) |
O35A | 0.040 (4) | 0.054 (6) | 0.049 (5) | −0.007 (4) | 0.007 (3) | 0.009 (4) |
C45A | 0.036 (3) | 0.058 (4) | 0.030 (3) | 0.001 (3) | 0.005 (2) | 0.002 (3) |
C55A | 0.041 (3) | 0.063 (5) | 0.028 (3) | −0.004 (3) | 0.004 (2) | 0.001 (3) |
C65A | 0.038 (3) | 0.060 (5) | 0.044 (3) | 0.000 (3) | 0.007 (3) | −0.003 (3) |
O65A | 0.036 (4) | 0.064 (6) | 0.043 (4) | −0.003 (4) | 0.002 (3) | −0.005 (4) |
O45A | 0.039 (4) | 0.049 (5) | 0.048 (4) | 0.006 (3) | 0.005 (3) | 0.005 (4) |
C16A | 0.051 (4) | 0.052 (4) | 0.031 (3) | 0.008 (3) | 0.007 (3) | 0.006 (3) |
C26A | 0.043 (3) | 0.054 (4) | 0.038 (3) | 0.007 (3) | 0.004 (3) | 0.007 (3) |
O26A | 0.038 (4) | 0.067 (7) | 0.042 (4) | 0.007 (4) | 0.005 (3) | 0.000 (4) |
C36A | 0.041 (3) | 0.052 (4) | 0.038 (3) | 0.006 (3) | 0.006 (2) | 0.005 (3) |
O36A | 0.047 (4) | 0.066 (6) | 0.042 (4) | 0.006 (4) | 0.007 (3) | 0.009 (4) |
C46A | 0.045 (4) | 0.056 (5) | 0.042 (3) | 0.016 (3) | 0.006 (3) | 0.000 (3) |
C56A | 0.051 (4) | 0.082 (6) | 0.040 (4) | 0.020 (4) | 0.012 (3) | 0.012 (4) |
O56A | 0.063 (5) | 0.066 (6) | 0.039 (4) | 0.015 (5) | 0.003 (4) | −0.005 (4) |
C66A | 0.075 (6) | 0.084 (7) | 0.045 (4) | 0.014 (6) | 0.013 (4) | −0.004 (5) |
O66A | 0.065 (6) | 0.078 (8) | 0.061 (6) | 0.015 (6) | 0.007 (5) | 0.005 (5) |
O46A | 0.051 (4) | 0.044 (5) | 0.047 (4) | 0.006 (4) | 0.003 (3) | −0.002 (4) |
C11B | 0.053 (4) | 0.057 (5) | 0.031 (3) | 0.003 (3) | 0.007 (3) | 0.000 (3) |
C21B | 0.041 (3) | 0.060 (5) | 0.042 (3) | 0.006 (3) | 0.005 (3) | −0.002 (3) |
O21B | 0.055 (5) | 0.051 (6) | 0.048 (4) | −0.003 (4) | 0.013 (4) | −0.003 (4) |
C31B | 0.041 (3) | 0.058 (5) | 0.038 (3) | 0.009 (3) | 0.004 (2) | −0.001 (3) |
O31B | 0.050 (5) | 0.055 (5) | 0.046 (4) | 0.005 (4) | 0.004 (4) | −0.002 (4) |
C41B | 0.046 (4) | 0.056 (5) | 0.041 (3) | 0.009 (3) | 0.006 (3) | 0.005 (3) |
C51B | 0.045 (3) | 0.054 (4) | 0.039 (3) | 0.008 (3) | 0.005 (3) | 0.005 (3) |
O51B | 0.047 (4) | 0.051 (5) | 0.042 (4) | 0.011 (4) | 0.004 (3) | −0.001 (4) |
C61B | 0.041 (3) | 0.063 (5) | 0.046 (4) | 0.009 (3) | 0.009 (3) | 0.004 (4) |
O61B | 0.051 (4) | 0.054 (5) | 0.045 (4) | 0.013 (4) | 0.009 (3) | 0.001 (4) |
O41B | 0.047 (4) | 0.052 (5) | 0.050 (4) | 0.005 (4) | 0.002 (3) | 0.006 (4) |
C12B | 0.047 (3) | 0.062 (5) | 0.034 (3) | 0.006 (3) | 0.005 (3) | 0.006 (3) |
C22B | 0.046 (3) | 0.043 (4) | 0.044 (3) | 0.000 (3) | 0.008 (3) | 0.000 (3) |
O22B | 0.045 (4) | 0.060 (6) | 0.048 (4) | 0.010 (4) | 0.009 (4) | 0.001 (4) |
C32B | 0.047 (3) | 0.047 (4) | 0.038 (3) | 0.000 (3) | 0.007 (3) | 0.003 (3) |
O32B | 0.049 (4) | 0.052 (5) | 0.040 (4) | 0.002 (4) | 0.005 (3) | −0.002 (4) |
C42B | 0.045 (3) | 0.044 (4) | 0.036 (3) | 0.003 (3) | 0.004 (2) | 0.007 (3) |
C52B | 0.044 (3) | 0.059 (5) | 0.035 (3) | 0.005 (3) | 0.006 (3) | 0.005 (3) |
O52B | 0.053 (4) | 0.050 (5) | 0.044 (4) | 0.010 (4) | 0.009 (3) | 0.006 (4) |
C62B | 0.050 (4) | 0.076 (6) | 0.034 (3) | 0.022 (4) | 0.009 (3) | 0.005 (3) |
O62B | 0.064 (6) | 0.112 (11) | 0.037 (4) | 0.015 (6) | 0.001 (4) | 0.007 (6) |
O42B | 0.041 (4) | 0.051 (5) | 0.039 (4) | 0.001 (3) | 0.002 (3) | 0.004 (3) |
C13B | 0.041 (3) | 0.054 (4) | 0.032 (3) | 0.001 (3) | 0.001 (2) | −0.002 (3) |
C23B | 0.040 (3) | 0.041 (4) | 0.036 (3) | 0.004 (3) | 0.003 (2) | 0.001 (3) |
O23B | 0.053 (5) | 0.057 (5) | 0.030 (3) | 0.005 (4) | 0.005 (3) | −0.002 (3) |
C33B | 0.045 (3) | 0.044 (4) | 0.032 (3) | −0.001 (3) | 0.002 (2) | −0.002 (3) |
O33B | 0.053 (4) | 0.054 (5) | 0.033 (4) | −0.008 (4) | −0.002 (3) | 0.006 (4) |
C43B | 0.045 (3) | 0.038 (3) | 0.034 (3) | −0.003 (3) | 0.005 (2) | −0.001 (3) |
C53B | 0.038 (3) | 0.046 (4) | 0.032 (3) | 0.001 (3) | 0.003 (2) | 0.000 (3) |
O53B | 0.036 (3) | 0.042 (4) | 0.042 (4) | −0.003 (3) | 0.004 (3) | −0.001 (3) |
C63B | 0.047 (4) | 0.048 (4) | 0.038 (3) | −0.004 (3) | 0.006 (3) | −0.007 (3) |
O63B | 0.049 (4) | 0.051 (5) | 0.042 (4) | 0.008 (4) | 0.010 (3) | −0.002 (4) |
O43B | 0.037 (3) | 0.044 (4) | 0.051 (4) | −0.005 (3) | 0.004 (3) | −0.003 (4) |
C14B | 0.040 (3) | 0.048 (4) | 0.037 (3) | −0.007 (3) | 0.010 (2) | 0.003 (3) |
C24B | 0.038 (3) | 0.051 (4) | 0.034 (3) | 0.000 (3) | 0.004 (2) | 0.000 (3) |
O24B | 0.043 (4) | 0.069 (7) | 0.035 (4) | −0.005 (4) | 0.003 (3) | 0.000 (4) |
C34B | 0.039 (3) | 0.054 (4) | 0.029 (3) | 0.002 (3) | 0.007 (2) | 0.000 (3) |
O34B | 0.046 (4) | 0.059 (5) | 0.033 (4) | −0.006 (4) | 0.004 (3) | 0.003 (3) |
C44B | 0.047 (3) | 0.049 (4) | 0.033 (3) | 0.001 (3) | 0.005 (2) | 0.003 (3) |
C54B | 0.045 (3) | 0.054 (4) | 0.027 (3) | −0.002 (3) | 0.001 (2) | −0.001 (3) |
O54B | 0.046 (4) | 0.054 (5) | 0.043 (4) | 0.000 (4) | 0.000 (3) | −0.011 (4) |
C64B | 0.049 (4) | 0.058 (5) | 0.034 (3) | −0.004 (3) | 0.003 (3) | −0.011 (3) |
O64B | 0.065 (6) | 0.053 (5) | 0.050 (5) | −0.004 (5) | 0.009 (4) | 0.002 (4) |
O44B | 0.047 (4) | 0.051 (5) | 0.040 (4) | −0.006 (4) | 0.001 (3) | −0.002 (3) |
C15B | 0.040 (3) | 0.065 (5) | 0.045 (4) | −0.002 (3) | 0.002 (3) | −0.004 (3) |
C25B | 0.050 (4) | 0.049 (4) | 0.037 (3) | 0.001 (3) | 0.006 (3) | 0.001 (3) |
O25B | 0.039 (4) | 0.066 (6) | 0.039 (4) | −0.006 (4) | 0.001 (3) | 0.003 (4) |
C35B | 0.048 (4) | 0.055 (4) | 0.033 (3) | 0.001 (3) | 0.005 (2) | 0.003 (3) |
O35B | 0.045 (4) | 0.067 (7) | 0.042 (4) | 0.001 (4) | 0.008 (3) | 0.001 (4) |
C45B | 0.046 (3) | 0.055 (4) | 0.034 (3) | 0.000 (3) | 0.006 (3) | −0.004 (3) |
C55B | 0.045 (3) | 0.060 (5) | 0.035 (3) | 0.002 (3) | 0.004 (3) | 0.005 (3) |
O55B | 0.041 (4) | 0.053 (5) | 0.041 (4) | −0.002 (3) | 0.001 (3) | 0.000 (4) |
C65B | 0.089 (6) | 0.081 (7) | 0.030 (3) | 0.024 (5) | 0.004 (4) | 0.002 (4) |
O65B | 0.088 (8) | 0.068 (7) | 0.052 (5) | 0.008 (6) | −0.013 (5) | −0.011 (5) |
O45B | 0.034 (3) | 0.052 (5) | 0.047 (4) | 0.001 (3) | −0.004 (3) | 0.001 (4) |
C16B | 0.043 (4) | 0.072 (6) | 0.046 (4) | 0.009 (4) | −0.010 (3) | −0.004 (4) |
C26B | 0.049 (4) | 0.059 (5) | 0.053 (4) | −0.007 (4) | 0.007 (3) | −0.005 (4) |
O26B | 0.050 (5) | 0.070 (7) | 0.059 (5) | −0.003 (6) | 0.012 (4) | 0.006 (5) |
C36B | 0.051 (4) | 0.050 (4) | 0.041 (3) | −0.003 (3) | 0.001 (3) | 0.001 (3) |
O36B | 0.083 (7) | 0.060 (6) | 0.048 (5) | 0.014 (6) | 0.016 (5) | −0.009 (5) |
C46B | 0.051 (4) | 0.063 (5) | 0.039 (3) | 0.004 (4) | 0.004 (3) | −0.003 (3) |
C56B | 0.066 (5) | 0.057 (5) | 0.038 (3) | 0.006 (4) | 0.008 (3) | −0.001 (3) |
O56B | 0.066 (6) | 0.052 (5) | 0.055 (5) | 0.001 (4) | −0.011 (4) | 0.001 (4) |
O46B | 0.051 (4) | 0.061 (6) | 0.039 (4) | 0.003 (4) | 0.002 (3) | −0.002 (4) |
OW1 | 0.063 (6) | 0.060 (6) | 0.056 (5) | 0.000 (5) | 0.013 (4) | −0.016 (5) |
OW2 | 0.074 (7) | 0.083 (9) | 0.066 (7) | −0.004 (6) | 0.002 (5) | 0.000 (6) |
OW3 | 0.074 (7) | 0.108 (10) | 0.049 (5) | −0.035 (7) | 0.013 (5) | −0.002 (6) |
OW5 | 0.055 (5) | 0.060 (6) | 0.051 (5) | −0.001 (4) | −0.002 (4) | 0.004 (4) |
OW7 | 0.061 (6) | 0.085 (9) | 0.069 (7) | 0.007 (6) | 0.000 (5) | −0.001 (6) |
OW8 | 0.052 (6) | 0.063 (7) | 0.142 (13) | −0.004 (5) | 0.013 (7) | 0.013 (8) |
OW14 | 0.049 (4) | 0.062 (6) | 0.061 (5) | 0.002 (4) | 0.012 (4) | 0.004 (5) |
OW15 | 0.060 (6) | 0.087 (9) | 0.083 (8) | 0.009 (6) | 0.015 (5) | −0.003 (7) |
OW17 | 0.117 (13) | 0.115 (14) | 0.063 (7) | −0.053 (12) | 0.004 (7) | −0.010 (8) |
OW20 | 0.077 (9) | 0.173 (19) | 0.061 (7) | 0.061 (11) | 0.003 (6) | 0.028 (9) |
OW22 | 0.134 (17) | 0.110 (15) | 0.18 (2) | 0.068 (14) | −0.078 (18) | −0.096 (17) |
C2 | 0.052 (6) | 0.106 (12) | 0.074 (8) | −0.001 (7) | 0.000 (5) | −0.015 (8) |
C3 | 0.066 (7) | 0.059 (7) | 0.078 (8) | 0.011 (6) | 0.004 (6) | −0.001 (6) |
C4 | 0.059 (6) | 0.081 (10) | 0.078 (8) | 0.010 (6) | 0.002 (5) | 0.014 (7) |
C5 | 0.082 (9) | 0.077 (10) | 0.068 (7) | 0.022 (7) | −0.004 (6) | 0.008 (7) |
C6 | 0.057 (7) | 0.078 (9) | 0.099 (10) | 0.012 (6) | 0.002 (6) | 0.007 (8) |
C7 | 0.056 (6) | 0.096 (11) | 0.078 (8) | 0.007 (7) | 0.004 (6) | −0.017 (8) |
C8 | 0.048 (5) | 0.071 (8) | 0.079 (7) | 0.016 (5) | 0.000 (5) | −0.013 (6) |
C9 | 0.046 (5) | 0.063 (7) | 0.076 (7) | 0.007 (5) | 0.003 (5) | −0.003 (6) |
C10 | 0.048 (5) | 0.079 (9) | 0.076 (7) | −0.013 (5) | −0.003 (5) | 0.017 (6) |
C11 | 0.055 (7) | 0.120 (15) | 0.085 (10) | 0.018 (8) | 0.002 (6) | −0.005 (9) |
C11A—O46A | 1.421 (13) | O23B—HB23 | 0.86 (4) |
C11A—O51A | 1.424 (11) | C33B—O33B | 1.441 (11) |
C11A—C21A | 1.518 (11) | C33B—C43B | 1.521 (10) |
C11A—H11A | 1.09 (2) | C33B—H33B | 1.099 (17) |
C21A—O21A | 1.422 (12) | O33B—H33O | 1.02 (5) |
C21A—C31A | 1.527 (12) | O33B—HB33 | 0.96 (4) |
C21A—H21A | 1.06 (2) | C43B—O43B | 1.446 (11) |
O21A—HO21 | 0.90 (4) | C43B—C53B | 1.539 (9) |
O21A—HA21 | 0.87 (5) | C43B—H43B | 1.088 (19) |
C31A—O31A | 1.421 (12) | C53B—O53B | 1.451 (11) |
C31A—C41A | 1.520 (10) | C53B—C63B | 1.540 (10) |
C31A—H31A | 1.08 (2) | C53B—H53B | 1.086 (15) |
O31A—HO31 | 0.97 (4) | C63B—O63B | 1.409 (12) |
O31A—HA31 | 0.90 (5) | C63B—H63B | 1.130 (18) |
C41A—O41A | 1.453 (13) | C63B—HB63 | 1.089 (19) |
C41A—C51A | 1.522 (11) | O63B—H63O | 0.95 (4) |
C41A—H41A | 1.07 (2) | O63B—H63X | 1.00 (6) |
C51A—O51A | 1.448 (12) | O43B—C14B | 1.395 (13) |
C51A—C61A | 1.525 (10) | C14B—O54B | 1.419 (11) |
C51A—H51A | 1.09 (2) | C14B—C24B | 1.536 (9) |
C61A—O61A | 1.423 (16) | C14B—H14B | 1.101 (16) |
C61A—H61A | 1.10 (2) | C24B—O24B | 1.423 (11) |
C61A—HA61 | 1.07 (3) | C24B—C34B | 1.540 (9) |
O61A—HO61 | 0.95 (3) | C24B—H24B | 1.10 (2) |
O41A—C12A | 1.388 (13) | O24B—H24O | 0.88 (5) |
C12A—O52A | 1.442 (16) | O24B—HB24 | 0.83 (6) |
C12A—C22A | 1.515 (13) | C34B—O34B | 1.436 (11) |
C12A—H12A | 1.05 (3) | C34B—C44B | 1.508 (9) |
C22A—O22A | 1.421 (16) | C34B—H34B | 1.10 (2) |
C22A—C32A | 1.519 (14) | O34B—H34O | 0.97 (2) |
C22A—H22A | 1.11 (2) | O34B—HB34 | 0.89 (12) |
O22A—HO22 | 0.79 (9) | C44B—O44B | 1.442 (12) |
O22A—HA22 | 0.81 (7) | C44B—C54B | 1.543 (10) |
C32A—O32A | 1.447 (12) | C44B—H44B | 1.105 (19) |
C32A—C42A | 1.531 (12) | C54B—O54B | 1.431 (11) |
C32A—H32A | 1.093 (17) | C54B—C64B | 1.526 (9) |
O32A—HO32 | 1.01 (6) | C54B—H54B | 1.10 (2) |
O32A—HA32 | 0.96 (3) | C64B—O64B | 1.422 (15) |
C42A—O42A | 1.427 (15) | C64B—H64B | 1.07 (2) |
C42A—C52A | 1.534 (11) | C64B—HB64 | 1.10 (2) |
C42A—H42A | 1.12 (2) | O64B—H64O | 0.86 (3) |
C52A—O52A | 1.431 (18) | O44B—C15B | 1.419 (12) |
C52A—C62A | 1.518 (12) | C15B—O55B | 1.425 (12) |
C52A—H52A | 1.08 (2) | C15B—C25B | 1.527 (10) |
C62A—O62A | 1.40 (2) | C15B—H15B | 1.07 (2) |
C62A—HA62 | 1.1303 | C25B—O25B | 1.420 (11) |
C62A—H62A | 1.1303 | C25B—C35B | 1.535 (12) |
O62A—HO62 | 0.95 (2) | C25B—H25B | 1.10 (2) |
O42A—C13A | 1.438 (13) | O25B—H25O | 0.97 (2) |
C13A—O53A | 1.415 (12) | O25B—HB25 | 1.04 (8) |
C13A—C23A | 1.526 (12) | C35B—O35B | 1.440 (11) |
C13A—H13A | 1.10 (2) | C35B—C45B | 1.537 (10) |
C23A—O23A | 1.436 (12) | C35B—H35B | 1.103 (18) |
C23A—C33A | 1.519 (10) | O35B—H35O | 0.91 (5) |
C23A—H23A | 1.09 (2) | O35B—HB35 | 0.91 (4) |
O23A—HO23 | 0.86 (5) | C45B—O45B | 1.412 (13) |
O23A—HA23 | 0.78 (7) | C45B—C55B | 1.543 (10) |
C33A—O33A | 1.430 (12) | C45B—H45B | 1.069 (19) |
C33A—C43A | 1.524 (10) | C55B—O55B | 1.446 (14) |
C33A—H33A | 1.077 (19) | C55B—C65B | 1.509 (10) |
O33A—HO33 | 0.93 (4) | C55B—H55B | 1.06 (2) |
O33A—HA33 | 0.87 (6) | C65B—O65B | 1.416 (19) |
C43A—O43A | 1.434 (10) | C65B—H65B | 1.10 (3) |
C43A—C53A | 1.527 (11) | C65B—HB65 | 1.09 (3) |
C43A—H43A | 1.10 (2) | O65B—H65O | 0.96 (2) |
C53A—O53A | 1.440 (11) | O45B—C16B | 1.436 (10) |
C53A—C63A | 1.539 (10) | C16B—O56B | 1.436 (15) |
C53A—H53A | 1.06 (2) | C16B—C26B | 1.534 (13) |
C63A—O63A | 1.42 (2) | C16B—H16B | 1.08 (2) |
C63A—H63A | 1.08 (3) | C26B—O26B | 1.453 (15) |
C63A—HA63 | 0.96 (3) | C26B—C36B | 1.521 (12) |
O63A—HO63 | 0.95 (2) | C26B—H26B | 1.12 (3) |
O43A—C14A | 1.423 (12) | O26B—H26O | 0.89 (5) |
C14A—O54A | 1.414 (11) | O26B—HB26 | 0.78 (9) |
C14A—C24A | 1.524 (10) | C36B—O36B | 1.433 (13) |
C14A—H14A | 1.079 (19) | C36B—C46B | 1.543 (12) |
C24A—O24A | 1.421 (11) | C36B—H36B | 1.108 (18) |
C24A—C34A | 1.540 (11) | O36B—H36O | 0.91 (6) |
C24A—H24A | 1.05 (2) | O36B—HB36 | 0.88 (6) |
O24A—HO24 | 0.88 (5) | C46B—O46B | 1.429 (14) |
O24A—HA24 | 0.91 (5) | C46B—C56B | 1.543 (11) |
C34A—O34A | 1.437 (11) | C46B—H46B | 1.11 (2) |
C34A—C44A | 1.522 (9) | C56B—O56B | 1.429 (15) |
C34A—H34A | 1.110 (19) | C56B—C66B | 1.528 (17) |
O34A—HO34 | 0.96 (3) | C56B—CB66 | 1.575 (19) |
O34A—HA34 | 0.86 (10) | C56B—H56B | 1.07 (2) |
C44A—O44A | 1.430 (13) | C66B—O66B | 1.47 (3) |
C44A—C54A | 1.530 (9) | C66B—H66B | 1.1934 |
C44A—H44A | 1.09 (2) | C66B—HB66 | 1.1934 |
C54A—O54A | 1.435 (12) | O66B—H66O | 0.83 (8) |
C54A—C64A | 1.514 (10) | CB66—OB66 | 1.34 (4) |
C54A—H54A | 1.05 (2) | CB66—HC66 | 1.1042 |
C64A—O64A | 1.437 (13) | CB66—H66C | 1.1042 |
C64A—H64A | 1.07 (2) | OW1—HW1 | 0.946 (18) |
C64A—HA64 | 1.106 (18) | OW1—H1W | 0.925 (18) |
O64A—HO64 | 0.95 (3) | OW1—HX1 | 0.948 (19) |
O44A—C15A | 1.419 (10) | OW2—HW2 | 0.94 (2) |
C15A—O55A | 1.391 (12) | OW2—H2W | 0.94 (2) |
C15A—C25A | 1.539 (10) | OW2—HX2 | 0.95 (2) |
C15A—H15A | 1.13 (2) | OW3—HW3 | 0.944 (18) |
C25A—O25A | 1.445 (12) | OW3—H3W | 0.931 (19) |
C25A—C35A | 1.521 (12) | OW3—HX3 | 0.93 (2) |
C25A—H25A | 1.091 (16) | OW4—HW4 | 0.95 (2) |
O25A—HO25 | 0.87 (5) | OW4—H4W | 0.95 (2) |
O25A—HA25 | 0.77 (9) | O4W—HX4 | 0.95 (2) |
C35A—O35A | 1.440 (11) | OW5—HW5 | 0.953 (18) |
C35A—C45A | 1.520 (10) | OW5—H5W | 0.934 (18) |
C35A—H35A | 1.105 (16) | OW5—HX5 | 0.966 (19) |
O35A—HO35 | 0.98 (4) | OW6—HW6 | 0.96 (2) |
O35A—HA35 | 0.85 (5) | OW6—H6W | 0.96 (2) |
C45A—O45A | 1.404 (12) | OW7—HW7 | 0.943 (19) |
C45A—C55A | 1.556 (10) | OW7—H7W | 0.938 (19) |
C45A—H45A | 1.101 (17) | OW7—HX7 | 0.95 (2) |
C55A—O55A | 1.468 (13) | OW8—HW8 | 0.926 (19) |
C55A—C65A | 1.535 (10) | OW10—HW10 | 0.94 (2) |
C55A—H55A | 1.094 (17) | OW10—H10W | 0.94 (2) |
C65A—O65A | 1.425 (11) | O10W—HW10 | 1.40 (6) |
C65A—H65A | 1.103 (19) | O10W—H10W | 1.41 (6) |
C65A—HA65 | 1.04 (2) | OW9—HW9 | 0.96 (2) |
O65A—HO65 | 0.95 (5) | OW9—H9W | 0.95 (2) |
O65A—HX65 | 0.88 (5) | OW11—HW11 | 0.98 (2) |
O45A—C16A | 1.432 (13) | OW11—H11W | 0.96 (2) |
C16A—O56A | 1.426 (12) | O11W—HW11 | 0.92 (6) |
C16A—C26A | 1.527 (10) | O11W—HX11 | 0.96 (2) |
C16A—H16A | 1.11 (2) | OW12—HW12 | 0.95 (2) |
C26A—O26A | 1.444 (12) | OW13—HW13 | 0.939 (19) |
C26A—C36A | 1.531 (10) | OW13—H13W | 0.94 (2) |
C26A—H26A | 1.113 (19) | OW14—HW14 | 0.969 (19) |
O26A—HO26 | 0.88 (6) | OW14—H14W | 0.96 (2) |
O26A—HA26 | 0.94 (4) | OW14—HX14 | 0.96 (2) |
C36A—O36A | 1.423 (12) | OW14—H14X | 0.949 (19) |
C36A—C46A | 1.545 (10) | OW15—HW15 | 0.941 (19) |
C36A—H36A | 1.06 (2) | OW15—H15W | 0.963 (19) |
O36A—HO36 | 0.90 (5) | OW15—HX15 | 0.97 (2) |
O36A—HA36 | 0.93 (4) | OW16—HW16 | 0.95 (2) |
C46A—O46A | 1.434 (12) | OW16—H16W | 0.95 (2) |
C46A—C56A | 1.539 (12) | OW17—HW17 | 0.952 (19) |
C46A—H46A | 1.09 (2) | OW17—H17W | 0.96 (2) |
C56A—O56A | 1.437 (13) | OW17—HX17 | 0.97 (2) |
C56A—C66A | 1.519 (13) | OW18—HW18 | 0.96 (2) |
C56A—H56A | 1.07 (3) | OW18—H18W | 0.95 (2) |
C66A—O66A | 1.446 (18) | OW18—HX18 | 0.95 (2) |
C66A—H66A | 1.13 (3) | O19W—HW19 | 0.95 (2) |
C66A—HA66 | 0.83 (8) | O19W—HX19 | 0.96 (2) |
O66A—HO66 | 0.94 (2) | O19W—H19W | 0.90 (5) |
C11B—O51B | 1.411 (12) | O19W—HY19 | 0.98 (6) |
C11B—O46B | 1.420 (14) | OW19—HW9 | 1.40 (5) |
C11B—C21B | 1.532 (10) | OW19—HW19 | 1.36 (4) |
C11B—H11B | 1.114 (19) | OW19—H19W | 0.97 (2) |
C21B—O21B | 1.426 (12) | OW19—HY19 | 0.95 (2) |
C21B—C31B | 1.527 (10) | OW20—HW20 | 0.947 (19) |
C21B—H21B | 1.06 (2) | OW20—H20W | 0.926 (19) |
O21B—H21O | 0.98 (6) | OW20—HX20 | 0.915 (19) |
O21B—HB21 | 0.89 (7) | OW22—HW22 | 0.94 (2) |
C31B—O31B | 1.436 (12) | OW23—HW23 | 0.96 (2) |
C31B—C41B | 1.549 (11) | OW23—H23X | 1.31 (7) |
C31B—H31B | 1.07 (2) | O23W—HX23 | 0.94 (2) |
O31B—H31O | 1.00 (6) | O23W—H23X | 0.95 (2) |
O31B—HB31 | 0.94 (3) | OW24—HW24 | 0.94 (2) |
C41B—O41B | 1.452 (12) | OW24—H24W | 0.94 (2) |
C41B—C51B | 1.543 (11) | OW24—HX24 | 0.95 (2) |
C41B—H41B | 1.08 (3) | OW25—HW25 | 0.94 (2) |
C51B—O51B | 1.426 (11) | OW25—H25W | 0.93 (2) |
C51B—C61B | 1.518 (11) | O25W—H25W | 1.08 (7) |
C51B—H51B | 1.10 (2) | O25W—HX25 | 0.96 (2) |
C61B—O61B | 1.444 (14) | O1—C1 | 1.457 (11) |
C61B—H61B | 1.10 (2) | O1—HO1 | 0.960 (8) |
C61B—HB61 | 1.100 (19) | C1—C2 | 1.47 (3) |
O61B—H61O | 0.959 (19) | C1—H1C1 | 1.083 (11) |
O41B—C12B | 1.405 (13) | C1—H2C1 | 1.078 (11) |
C12B—O52B | 1.421 (11) | C2—C3 | 1.50 (2) |
C12B—C22B | 1.516 (10) | C2—H1C2 | 1.02 (7) |
C12B—H12B | 1.08 (2) | C2—H2C2 | 1.18 (7) |
C22B—O22B | 1.452 (11) | C3—C4 | 1.52 (2) |
C22B—C32B | 1.539 (11) | C3—H1C3 | 1.10 (6) |
C22B—H22B | 1.081 (18) | C3—H2C3 | 1.06 (4) |
O22B—H22O | 0.96 (4) | C4—C5 | 1.52 (2) |
O22B—HB22 | 0.90 (9) | C4—H1C4 | 1.05 (5) |
C32B—O32B | 1.427 (11) | C4—H2C4 | 1.02 (6) |
C32B—C42B | 1.519 (10) | C5—C6 | 1.54 (2) |
C32B—H32B | 1.085 (18) | C5—H1C5 | 1.02 (6) |
O32B—H32O | 0.87 (6) | C5—H2C5 | 1.08 (5) |
O32B—HB32 | 0.88 (5) | C6—C7 | 1.56 (2) |
C42B—O42B | 1.428 (13) | C6—H1C6 | 1.03 (5) |
C42B—C52B | 1.547 (9) | C6—H2C6 | 1.13 (6) |
C42B—H42B | 1.102 (18) | C7—C8 | 1.54 (2) |
C52B—O52B | 1.449 (13) | C7—H1C7 | 1.09 (4) |
C52B—C62B | 1.518 (10) | C7—H2C7 | 1.15 (5) |
C52B—H52B | 1.089 (19) | C8—C9 | 1.520 (18) |
C62B—O62B | 1.445 (12) | C8—H1C8 | 1.08 (4) |
C62B—H62B | 1.08 (2) | C8—H2C8 | 1.02 (5) |
C62B—HB62 | 0.99 (3) | C9—C10 | 1.501 (19) |
O62B—H62O | 0.95 (2) | C9—H1C9 | 1.10 (4) |
O42B—C13B | 1.428 (11) | C9—H2C9 | 1.12 (4) |
C13B—O53B | 1.404 (11) | C10—C11 | 1.49 (2) |
C13B—C23B | 1.518 (10) | C10—H10C | 1.13 (3) |
C13B—H13B | 1.106 (18) | C10—H20C | 1.06 (5) |
C23B—O23B | 1.438 (11) | C11—H11C | 1.14 (5) |
C23B—C33B | 1.519 (10) | C11—H21C | 1.10 (8) |
C23B—H23B | 1.105 (16) | C11—H31C | 0.96 (6) |
O23B—H23O | 0.88 (5) | ||
O46A—C11A—O51A | 110.0 (8) | H32O—O32B—HB32 | 115 (4) |
O46A—C11A—C21A | 107.5 (7) | O42B—C42B—C32B | 107.7 (6) |
O51A—C11A—C21A | 109.6 (7) | O42B—C42B—C52B | 108.8 (7) |
O46A—C11A—H11A | 111.5 (12) | C32B—C42B—C52B | 110.5 (6) |
O51A—C11A—H11A | 107.2 (11) | O42B—C42B—H42B | 111.3 (11) |
C21A—C11A—H11A | 111.2 (12) | C32B—C42B—H42B | 107.9 (11) |
O21A—C21A—C11A | 109.5 (7) | C52B—C42B—H42B | 110.6 (10) |
O21A—C21A—C31A | 110.3 (8) | O52B—C52B—C62B | 106.0 (7) |
C11A—C21A—C31A | 109.5 (7) | O52B—C52B—C42B | 110.6 (7) |
O21A—C21A—H21A | 108.8 (12) | C62B—C52B—C42B | 111.1 (6) |
C11A—C21A—H21A | 108.5 (11) | O52B—C52B—H52B | 110.4 (11) |
C31A—C21A—H21A | 110.2 (11) | C62B—C52B—H52B | 110.1 (11) |
C21A—O21A—HO21 | 113 (2) | C42B—C52B—H52B | 108.6 (11) |
C21A—O21A—HA21 | 115 (2) | C12B—O52B—C52B | 112.7 (8) |
HO21—O21A—HA21 | 122 (3) | O62B—C62B—C52B | 112.1 (7) |
O31A—C31A—C41A | 109.7 (7) | O62B—C62B—H62B | 112.2 (13) |
O31A—C31A—C21A | 110.7 (8) | C52B—C62B—H62B | 108.4 (13) |
C41A—C31A—C21A | 109.5 (6) | O62B—C62B—HB62 | 108.6 (17) |
O31A—C31A—H31A | 109.9 (12) | C52B—C62B—HB62 | 107.5 (16) |
C41A—C31A—H31A | 108.3 (11) | H62B—C62B—HB62 | 108 (2) |
C21A—C31A—H31A | 108.7 (11) | C62B—O62B—H62O | 108 (2) |
C31A—O31A—HO31 | 114 (2) | C13B—O42B—C42B | 118.9 (8) |
C31A—O31A—HA31 | 115 (3) | O53B—C13B—O42B | 111.2 (7) |
HO31—O31A—HA31 | 117 (4) | O53B—C13B—C23B | 110.7 (7) |
O41A—C41A—C31A | 107.4 (7) | O42B—C13B—C23B | 107.8 (6) |
O41A—C41A—C51A | 107.6 (8) | O53B—C13B—H13B | 106.4 (10) |
C31A—C41A—C51A | 112.2 (6) | O42B—C13B—H13B | 111.3 (11) |
O41A—C41A—H41A | 111.0 (13) | C23B—C13B—H13B | 109.4 (10) |
C31A—C41A—H41A | 108.8 (12) | O23B—C23B—C33B | 112.1 (6) |
C51A—C41A—H41A | 109.7 (12) | O23B—C23B—C13B | 110.9 (7) |
O51A—C51A—C41A | 112.1 (7) | C33B—C23B—C13B | 109.1 (6) |
O51A—C51A—C61A | 107.0 (7) | O23B—C23B—H23B | 108.0 (10) |
C41A—C51A—C61A | 113.9 (7) | C33B—C23B—H23B | 108.3 (10) |
O51A—C51A—H51A | 107.7 (12) | C13B—C23B—H23B | 108.3 (9) |
C41A—C51A—H51A | 109.2 (12) | C23B—O23B—H23O | 113 (2) |
C61A—C51A—H51A | 106.6 (12) | C23B—O23B—HB23 | 116 (2) |
C11A—O51A—C51A | 113.7 (8) | H23O—O23B—HB23 | 123 (3) |
O61A—C61A—C51A | 111.2 (8) | O33B—C33B—C23B | 111.3 (6) |
O61A—C61A—H61A | 109.0 (15) | O33B—C33B—C43B | 109.3 (7) |
C51A—C61A—H61A | 109.1 (13) | C23B—C33B—C43B | 110.0 (6) |
O61A—C61A—HA61 | 109.0 (16) | O33B—C33B—H33B | 110.8 (11) |
C51A—C61A—HA61 | 108.6 (14) | C23B—C33B—H33B | 107.5 (11) |
H61A—C61A—HA61 | 109.9 (19) | C43B—C33B—H33B | 108.0 (10) |
C61A—O61A—HO61 | 111.4 (17) | C33B—O33B—H33O | 109 (2) |
C12A—O41A—C41A | 117.6 (10) | C33B—O33B—HB33 | 106 (2) |
O41A—C12A—O52A | 109.7 (10) | H33O—O33B—HB33 | 112 (3) |
O41A—C12A—C22A | 107.7 (8) | O43B—C43B—C33B | 106.8 (6) |
O52A—C12A—C22A | 107.9 (9) | O43B—C43B—C53B | 107.2 (6) |
O41A—C12A—H12A | 115.1 (16) | C33B—C43B—C53B | 111.9 (6) |
O52A—C12A—H12A | 105.1 (15) | O43B—C43B—H43B | 110.8 (12) |
C22A—C12A—H12A | 111.2 (15) | C33B—C43B—H43B | 109.8 (11) |
O22A—C22A—C32A | 110.9 (9) | C53B—C43B—H43B | 110.2 (11) |
O22A—C22A—C12A | 111.0 (10) | O53B—C53B—C63B | 106.8 (6) |
C32A—C22A—C12A | 110.3 (8) | O53B—C53B—C43B | 111.7 (6) |
O22A—C22A—H22A | 106.5 (14) | C63B—C53B—C43B | 111.6 (6) |
C32A—C22A—H22A | 108.1 (14) | O53B—C53B—H53B | 109.7 (10) |
C12A—C22A—H22A | 109.9 (13) | C63B—C53B—H53B | 109.3 (9) |
C22A—O22A—HO22 | 120 (5) | C43B—C53B—H53B | 107.7 (9) |
C22A—O22A—HA22 | 113 (4) | C13B—O53B—C53B | 112.8 (7) |
HO22—O22A—HA22 | 119 (6) | O63B—C63B—C53B | 111.9 (6) |
O32A—C32A—C22A | 111.2 (8) | O63B—C63B—H63B | 110.9 (11) |
O32A—C32A—C42A | 107.3 (8) | C53B—C63B—H63B | 107.3 (11) |
C22A—C32A—C42A | 111.9 (7) | O63B—C63B—HB63 | 112.7 (12) |
O32A—C32A—H32A | 110.2 (11) | C53B—C63B—HB63 | 107.8 (11) |
C22A—C32A—H32A | 107.3 (11) | H63B—C63B—HB63 | 106.0 (14) |
C42A—C32A—H32A | 109.0 (11) | C63B—O63B—H63O | 108 (2) |
C32A—O32A—HO32 | 112 (2) | C63B—O63B—H63X | 117 (3) |
C32A—O32A—HA32 | 115 (2) | H63O—O63B—H63X | 107 (4) |
HO32—O32A—HA32 | 107 (3) | C14B—O43B—C43B | 120.5 (7) |
O42A—C42A—C52A | 108.9 (8) | O43B—C14B—O54B | 110.3 (8) |
O42A—C42A—C32A | 106.3 (7) | O43B—C14B—C24B | 106.5 (7) |
C52A—C42A—C32A | 110.9 (8) | O54B—C14B—C24B | 108.9 (7) |
O42A—C42A—H42A | 110.8 (14) | O43B—C14B—H14B | 113.0 (11) |
C52A—C42A—H42A | 110.9 (12) | O54B—C14B—H14B | 106.3 (10) |
C32A—C42A—H42A | 109.1 (12) | C24B—C14B—H14B | 111.9 (10) |
O52A—C52A—C62A | 106.6 (9) | O24B—C24B—C14B | 111.3 (7) |
O52A—C52A—C42A | 111.1 (9) | O24B—C24B—C34B | 111.3 (7) |
C62A—C52A—C42A | 109.2 (8) | C14B—C24B—C34B | 108.2 (6) |
O52A—C52A—H52A | 110.2 (14) | O24B—C24B—H24B | 109.0 (11) |
C62A—C52A—H52A | 109.7 (14) | C14B—C24B—H24B | 106.8 (10) |
C42A—C52A—H52A | 109.9 (13) | C34B—C24B—H24B | 110.2 (10) |
C52A—O52A—C12A | 114.2 (9) | C24B—O24B—H24O | 117 (2) |
O62A—C62A—C52A | 113.5 (13) | C24B—O24B—HB24 | 111 (3) |
O62A—C62A—HA62 | 108.9 | H24O—O24B—HB24 | 128 (3) |
C52A—C62A—HA62 | 108.9 | O34B—C34B—C44B | 108.3 (7) |
O62A—C62A—H62A | 108.9 | O34B—C34B—C24B | 111.8 (7) |
C52A—C62A—H62A | 108.9 | C44B—C34B—C24B | 109.1 (6) |
HA62—C62A—H62A | 107.7 | O34B—C34B—H34B | 111.8 (11) |
C62A—O62A—HO62 | 103 (4) | C44B—C34B—H34B | 108.0 (10) |
C42A—O42A—C13A | 119.6 (8) | C24B—C34B—H34B | 107.7 (10) |
O53A—C13A—O42A | 109.7 (8) | C34B—O34B—H34O | 110.2 (15) |
O53A—C13A—C23A | 110.2 (8) | C34B—O34B—HB34 | 120 (7) |
O42A—C13A—C23A | 105.9 (7) | H34O—O34B—HB34 | 113 (7) |
O53A—C13A—H13A | 107.0 (12) | O44B—C44B—C34B | 105.9 (6) |
O42A—C13A—H13A | 110.9 (13) | O44B—C44B—C54B | 108.5 (6) |
C23A—C13A—H13A | 113.3 (12) | C34B—C44B—C54B | 113.1 (6) |
O23A—C23A—C33A | 113.8 (7) | O44B—C44B—H44B | 110.8 (11) |
O23A—C23A—C13A | 109.5 (9) | C34B—C44B—H44B | 108.4 (10) |
C33A—C23A—C13A | 109.2 (6) | C54B—C44B—H44B | 110.0 (10) |
O23A—C23A—H23A | 105.2 (13) | O54B—C54B—C64B | 108.1 (7) |
C33A—C23A—H23A | 110.0 (13) | O54B—C54B—C44B | 110.9 (6) |
C13A—C23A—H23A | 108.9 (12) | C64B—C54B—C44B | 111.7 (6) |
C23A—O23A—HO23 | 115 (2) | O54B—C54B—H54B | 110.1 (11) |
C23A—O23A—HA23 | 100 (4) | C64B—C54B—H54B | 108.7 (10) |
HO23—O23A—HA23 | 144 (4) | C44B—C54B—H54B | 107.3 (11) |
O33A—C33A—C23A | 110.6 (7) | C14B—O54B—C54B | 114.5 (7) |
O33A—C33A—C43A | 109.7 (8) | O64B—C64B—C54B | 112.2 (8) |
C23A—C33A—C43A | 109.0 (6) | O64B—C64B—H64B | 110.6 (13) |
O33A—C33A—H33A | 110.1 (11) | C54B—C64B—H64B | 107.5 (12) |
C23A—C33A—H33A | 111.1 (11) | O64B—C64B—HB64 | 110.4 (13) |
C43A—C33A—H33A | 106.4 (11) | C54B—C64B—HB64 | 108.3 (11) |
C33A—O33A—HO33 | 113 (2) | H64B—C64B—HB64 | 107.6 (15) |
C33A—O33A—HA33 | 115 (3) | C64B—O64B—H64O | 114.1 (19) |
HO33—O33A—HA33 | 110 (4) | C15B—O44B—C44B | 117.7 (8) |
O43A—C43A—C33A | 109.5 (6) | O44B—C15B—O55B | 110.5 (8) |
O43A—C43A—C53A | 109.1 (6) | O44B—C15B—C25B | 107.0 (7) |
C33A—C43A—C53A | 111.3 (7) | O55B—C15B—C25B | 109.7 (7) |
O43A—C43A—H43A | 111.3 (12) | O44B—C15B—H15B | 112.4 (11) |
C33A—C43A—H43A | 108.1 (11) | O55B—C15B—H15B | 105.9 (11) |
C53A—C43A—H43A | 107.6 (11) | C25B—C15B—H15B | 111.4 (12) |
O53A—C53A—C43A | 111.0 (7) | O25B—C25B—C15B | 111.6 (7) |
O53A—C53A—C63A | 108.8 (7) | O25B—C25B—C35B | 111.2 (7) |
C43A—C53A—C63A | 112.3 (8) | C15B—C25B—C35B | 109.5 (7) |
O53A—C53A—H53A | 109.4 (13) | O25B—C25B—H25B | 109.0 (12) |
C43A—C53A—H53A | 107.9 (12) | C15B—C25B—H25B | 109.1 (11) |
C63A—C53A—H53A | 107.3 (12) | C35B—C25B—H25B | 106.4 (11) |
C13A—O53A—C53A | 113.2 (7) | C25B—O25B—H25O | 110.9 (15) |
O63A—C63A—C53A | 112.9 (10) | C25B—O25B—HB25 | 108 (4) |
O63A—C63A—H63A | 103.4 (17) | H25O—O25B—HB25 | 137 (4) |
C53A—C63A—H63A | 108.2 (16) | O35B—C35B—C45B | 108.9 (7) |
O63A—C63A—HA63 | 112.0 (19) | O35B—C35B—C25B | 110.4 (7) |
C53A—C63A—HA63 | 107.4 (17) | C45B—C35B—C25B | 108.3 (6) |
H63A—C63A—HA63 | 113 (2) | O35B—C35B—H35B | 109.7 (11) |
C63A—O63A—HO63 | 121 (6) | C45B—C35B—H35B | 108.6 (11) |
C14A—O43A—C43A | 118.8 (8) | C25B—C35B—H35B | 110.9 (11) |
O54A—C14A—O43A | 111.0 (7) | C35B—O35B—H35O | 112 (2) |
O54A—C14A—C24A | 111.2 (6) | C35B—O35B—HB35 | 113 (2) |
O43A—C14A—C24A | 106.8 (6) | H35O—O35B—HB35 | 116 (3) |
O54A—C14A—H14A | 106.6 (11) | O45B—C45B—C35B | 107.9 (7) |
O43A—C14A—H14A | 111.1 (11) | O45B—C45B—C55B | 108.0 (7) |
C24A—C14A—H14A | 110.1 (11) | C35B—C45B—C55B | 109.2 (6) |
O24A—C24A—C14A | 110.3 (7) | O45B—C45B—H45B | 112.1 (12) |
O24A—C24A—C34A | 109.3 (7) | C35B—C45B—H45B | 109.7 (11) |
C14A—C24A—C34A | 109.0 (6) | C55B—C45B—H45B | 109.9 (11) |
O24A—C24A—H24A | 111.2 (11) | O55B—C55B—C65B | 105.9 (7) |
C14A—C24A—H24A | 109.0 (10) | O55B—C55B—C45B | 110.0 (7) |
C34A—C24A—H24A | 108.0 (11) | C65B—C55B—C45B | 111.4 (7) |
C24A—O24A—HO24 | 113 (2) | O55B—C55B—H55B | 114.6 (13) |
C24A—O24A—HA24 | 114 (2) | C65B—C55B—H55B | 107.4 (13) |
HO24—O24A—HA24 | 112 (3) | C45B—C55B—H55B | 107.6 (12) |
O34A—C34A—C44A | 111.2 (7) | C15B—O55B—C55B | 113.6 (8) |
O34A—C34A—C24A | 108.6 (7) | O65B—C65B—C55B | 110.2 (10) |
C44A—C34A—C24A | 107.9 (6) | O65B—C65B—H65B | 109.9 (17) |
O34A—C34A—H34A | 111.3 (11) | C55B—C65B—H65B | 107.8 (16) |
C44A—C34A—H34A | 109.5 (10) | O65B—C65B—HB65 | 110.8 (15) |
C24A—C34A—H34A | 108.3 (10) | C55B—C65B—HB65 | 109.2 (14) |
C34A—O34A—HO34 | 110.8 (18) | H65B—C65B—HB65 | 109 (2) |
C34A—O34A—HA34 | 107 (6) | C65B—O65B—H65O | 114 (4) |
HO34—O34A—HA34 | 130 (6) | C45B—O45B—C16B | 116.8 (8) |
O44A—C44A—C34A | 106.3 (7) | O56B—C16B—O45B | 110.5 (8) |
O44A—C44A—C54A | 107.3 (7) | O56B—C16B—C26B | 109.0 (9) |
C34A—C44A—C54A | 112.4 (6) | O45B—C16B—C26B | 108.0 (7) |
O44A—C44A—H44A | 108.7 (12) | O56B—C16B—H16B | 106.5 (13) |
C34A—C44A—H44A | 112.0 (11) | O45B—C16B—H16B | 110.8 (14) |
C54A—C44A—H44A | 110.0 (11) | C26B—C16B—H16B | 112.1 (13) |
O54A—C54A—C64A | 107.1 (7) | O26B—C26B—C36B | 111.5 (8) |
O54A—C54A—C44A | 110.8 (7) | O26B—C26B—C16B | 108.7 (9) |
C64A—C54A—C44A | 113.0 (6) | C36B—C26B—C16B | 110.0 (7) |
O54A—C54A—H54A | 107.0 (11) | O26B—C26B—H26B | 108.0 (14) |
C64A—C54A—H54A | 109.0 (11) | C36B—C26B—H26B | 109.3 (15) |
C44A—C54A—H54A | 109.7 (11) | C16B—C26B—H26B | 109.3 (13) |
C14A—O54A—C54A | 113.9 (7) | C26B—O26B—H26O | 108 (3) |
O64A—C64A—C54A | 111.8 (7) | C26B—O26B—HB26 | 123 (5) |
O64A—C64A—H64A | 107.1 (12) | H26O—O26B—HB26 | 99 (6) |
C54A—C64A—H64A | 109.5 (11) | O36B—C36B—C26B | 110.8 (9) |
O64A—C64A—HA64 | 110.1 (12) | O36B—C36B—C46B | 110.1 (9) |
C54A—C64A—HA64 | 111.2 (11) | C26B—C36B—C46B | 109.1 (7) |
H64A—C64A—HA64 | 106.9 (15) | O36B—C36B—H36B | 109.8 (11) |
C64A—O64A—HO64 | 112.1 (14) | C26B—C36B—H36B | 107.5 (11) |
C15A—O44A—C44A | 121.3 (9) | C46B—C36B—H36B | 109.6 (11) |
O55A—C15A—O44A | 112.0 (8) | C36B—O36B—H36O | 114 (3) |
O55A—C15A—C25A | 110.6 (7) | C36B—O36B—HB36 | 110 (3) |
O44A—C15A—C25A | 107.3 (6) | H36O—O36B—HB36 | 109 (4) |
O55A—C15A—H15A | 106.7 (11) | O46B—C46B—C56B | 108.3 (7) |
O44A—C15A—H15A | 109.8 (12) | O46B—C46B—C36B | 105.4 (7) |
C25A—C15A—H15A | 110.4 (11) | C56B—C46B—C36B | 111.2 (8) |
O25A—C25A—C35A | 110.4 (7) | O46B—C46B—H46B | 109.9 (13) |
O25A—C25A—C15A | 109.6 (7) | C56B—C46B—H46B | 111.4 (12) |
C35A—C25A—C15A | 106.9 (6) | C36B—C46B—H46B | 110.4 (12) |
O25A—C25A—H25A | 110.0 (11) | O56B—C56B—C66B | 99.6 (9) |
C35A—C25A—H25A | 112.0 (11) | O56B—C56B—C46B | 113.3 (8) |
C15A—C25A—H25A | 107.9 (10) | C66B—C56B—C46B | 107.8 (9) |
C25A—O25A—HO25 | 109 (2) | O56B—C56B—CB66 | 114.6 (10) |
C25A—O25A—HA25 | 123 (6) | C66B—C56B—CB66 | 19.6 (7) |
HO25—O25A—HA25 | 123 (6) | C46B—C56B—CB66 | 110.0 (9) |
O35A—C35A—C25A | 109.6 (7) | O56B—C56B—H56B | 110.5 (14) |
O35A—C35A—C45A | 108.6 (7) | C66B—C56B—H56B | 118.2 (14) |
C25A—C35A—C45A | 109.2 (6) | C46B—C56B—H56B | 107.4 (13) |
O35A—C35A—H35A | 111.1 (10) | CB66—C56B—H56B | 100.0 (14) |
C25A—C35A—H35A | 108.1 (11) | C56B—O56B—C16B | 112.8 (8) |
C45A—C35A—H35A | 110.3 (10) | O66B—C66B—C56B | 112.4 (15) |
C35A—O35A—HO35 | 112.8 (18) | C56B—C66B—H66B | 109.1 |
C35A—O35A—HA35 | 115 (3) | C56B—C66B—HB66 | 109.1 |
HO35—O35A—HA35 | 115 (3) | C66B—O66B—H66O | 108 (4) |
O45A—C45A—C35A | 106.3 (6) | OB66—CB66—C56B | 114 (2) |
O45A—C45A—C55A | 106.7 (6) | OB66—CB66—HC66 | 108.7 |
C35A—C45A—C55A | 111.5 (6) | C56B—CB66—HC66 | 108.7 |
O45A—C45A—H45A | 114.5 (12) | OB66—CB66—H66C | 108.7 |
C35A—C45A—H45A | 109.2 (10) | C56B—CB66—H66C | 108.7 |
C55A—C45A—H45A | 108.6 (10) | HC66—CB66—H66C | 107.6 |
O55A—C55A—C65A | 107.4 (6) | C11B—O46B—C46B | 119.7 (8) |
O55A—C55A—C45A | 111.8 (6) | HW1—OW1—H1W | 110 (2) |
C65A—C55A—C45A | 111.9 (6) | HW1—OW1—HX1 | 106 (2) |
O55A—C55A—H55A | 108.8 (12) | H1W—OW1—HX1 | 111 (3) |
C65A—C55A—H55A | 109.0 (11) | HW2—OW2—H2W | 109 (3) |
C45A—C55A—H55A | 108.0 (11) | HW2—OW2—HX2 | 108 (3) |
C15A—O55A—C55A | 112.3 (7) | H2W—OW2—HX2 | 108 (3) |
O65A—C65A—C55A | 112.3 (7) | HW3—OW3—H3W | 109 (3) |
O65A—C65A—H65A | 110.3 (11) | HW3—OW3—HX3 | 110 (3) |
C55A—C65A—H65A | 105.2 (11) | H3W—OW3—HX3 | 112 (3) |
O65A—C65A—HA65 | 111.0 (12) | HW4—OW4—H4W | 107 (3) |
C55A—C65A—HA65 | 107.3 (11) | HW5—OW5—H5W | 108 (2) |
H65A—C65A—HA65 | 110.7 (14) | HW5—OW5—HX5 | 104 (2) |
C65A—O65A—HO65 | 115 (3) | H5W—OW5—HX5 | 106 (2) |
C65A—O65A—HX65 | 117 (3) | HW6—OW6—H6W | 104 (3) |
HO65—O65A—HX65 | 118 (4) | HW7—OW7—H7W | 110 (3) |
C45A—O45A—C16A | 118.3 (7) | HW7—OW7—HX7 | 106 (3) |
O56A—C16A—O45A | 111.3 (8) | H7W—OW7—HX7 | 107 (3) |
O56A—C16A—C26A | 110.0 (8) | HW10—OW10—H10W | 109 (3) |
O45A—C16A—C26A | 107.2 (6) | HW10—O10W—H10W | 66 (2) |
O56A—C16A—H16A | 105.0 (12) | HW9—OW9—H9W | 106 (3) |
O45A—C16A—H16A | 110.6 (13) | HW11—OW11—H11W | 102 (3) |
C26A—C16A—H16A | 112.8 (12) | HW11—O11W—HX11 | 121 (5) |
O26A—C26A—C16A | 109.4 (7) | HW13—OW13—H13W | 110 (3) |
O26A—C26A—C36A | 111.6 (6) | HW14—OW14—H14W | 104 (2) |
C16A—C26A—C36A | 109.1 (6) | HW14—OW14—HX14 | 111 (4) |
O26A—C26A—H26A | 109.1 (11) | H14W—OW14—HX14 | 114 (4) |
C16A—C26A—H26A | 108.6 (10) | HW14—OW14—H14X | 106 (3) |
C36A—C26A—H26A | 108.9 (11) | H14W—OW14—H14X | 114 (4) |
C26A—O26A—HO26 | 110 (3) | HX14—OW14—H14X | 106 (3) |
C26A—O26A—HA26 | 109 (2) | HW15—OW15—H15W | 106 (2) |
HO26—O26A—HA26 | 137 (3) | HW15—OW15—HX15 | 106 (3) |
O36A—C36A—C26A | 110.5 (7) | H15W—OW15—HX15 | 103 (2) |
O36A—C36A—C46A | 110.5 (7) | HW16—OW16—H16W | 107 (3) |
C26A—C36A—C46A | 108.1 (6) | HW17—OW17—H17W | 107 (3) |
O36A—C36A—H36A | 110.7 (12) | HW17—OW17—HX17 | 103 (3) |
C26A—C36A—H36A | 110.3 (12) | H17W—OW17—HX17 | 103 (3) |
C46A—C36A—H36A | 106.5 (11) | HW18—OW18—H18W | 105 (3) |
C36A—O36A—HO36 | 115 (3) | HW18—OW18—HX18 | 108 (3) |
C36A—O36A—HA36 | 115 (2) | H18W—OW18—HX18 | 106 (3) |
HO36—O36A—HA36 | 118 (3) | HW19—O19W—HX19 | 106 (3) |
O46A—C46A—C56A | 108.7 (7) | HW19—O19W—H19W | 108 (4) |
O46A—C46A—C36A | 106.8 (7) | HX19—O19W—H19W | 125 (5) |
C56A—C46A—C36A | 110.0 (7) | HW19—O19W—HY19 | 39 (3) |
O46A—C46A—H46A | 111.7 (13) | HX19—O19W—HY19 | 126 (5) |
C56A—C46A—H46A | 110.6 (13) | H19W—O19W—HY19 | 108 (4) |
C36A—C46A—H46A | 109.0 (12) | HW9—OW19—HW19 | 114 (3) |
O56A—C56A—C66A | 107.9 (8) | HW9—OW19—H19W | 122 (4) |
O56A—C56A—C46A | 109.9 (8) | HW19—OW19—H19W | 78 (3) |
C66A—C56A—C46A | 111.8 (8) | HW9—OW19—HY19 | 100 (5) |
O56A—C56A—H56A | 112.2 (15) | HW19—OW19—HY19 | 26 (3) |
C66A—C56A—H56A | 107.3 (14) | H19W—OW19—HY19 | 104 (3) |
C46A—C56A—H56A | 107.9 (13) | HW20—OW20—H20W | 109 (2) |
C16A—O56A—C56A | 112.1 (8) | HW20—OW20—HX20 | 113 (3) |
O66A—C66A—C56A | 110.4 (10) | H20W—OW20—HX20 | 115 (3) |
O66A—C66A—H66A | 106.6 (16) | HW23—OW23—H23X | 101 (5) |
C56A—C66A—H66A | 111.6 (14) | HX23—O23W—H23X | 107 (3) |
O66A—C66A—HA66 | 93 (5) | HW24—OW24—H24W | 110 (3) |
C56A—C66A—HA66 | 118 (4) | HW24—OW24—HX24 | 109 (3) |
H66A—C66A—HA66 | 116 (5) | H24W—OW24—HX24 | 108 (3) |
C66A—O66A—HO66 | 105 (2) | HW25—OW25—H25W | 111 (3) |
C11A—O46A—C46A | 116.8 (8) | H25W—O25W—HX25 | 87 (4) |
O51B—C11B—O46B | 110.1 (8) | C1—O1—HO1 | 119.0 (15) |
O51B—C11B—C21B | 111.2 (7) | O1—C1—C2 | 115.2 (19) |
O46B—C11B—C21B | 105.7 (7) | O1—C1—H1C1 | 119 (4) |
O51B—C11B—H11B | 107.3 (11) | C2—C1—H1C1 | 105 (3) |
O46B—C11B—H11B | 110.3 (12) | O1—C1—H2C1 | 103 (5) |
C21B—C11B—H11B | 112.3 (11) | C2—C1—H2C1 | 96 (5) |
O21B—C21B—C31B | 111.6 (7) | H1C1—C1—H2C1 | 117 (6) |
O21B—C21B—C11B | 109.8 (7) | C3—C2—C1 | 117.8 (15) |
C31B—C21B—C11B | 107.9 (6) | C3—C2—H1C2 | 115 (3) |
O21B—C21B—H21B | 110.1 (12) | C1—C2—H1C2 | 117 (3) |
C31B—C21B—H21B | 108.8 (12) | C3—C2—H2C2 | 109 (3) |
C11B—C21B—H21B | 108.7 (12) | C1—C2—H2C2 | 103 (3) |
C21B—O21B—H21O | 113 (3) | H1C2—C2—H2C2 | 91 (4) |
C21B—O21B—HB21 | 114 (3) | C2—C3—C4 | 115.0 (13) |
H21O—O21B—HB21 | 127 (4) | C2—C3—H1C3 | 106 (3) |
O31B—C31B—C21B | 110.7 (7) | C4—C3—H1C3 | 105 (3) |
O31B—C31B—C41B | 108.3 (7) | C2—C3—H2C3 | 114 (2) |
C21B—C31B—C41B | 109.4 (6) | C4—C3—H2C3 | 109 (2) |
O31B—C31B—H31B | 111.9 (11) | H1C3—C3—H2C3 | 106 (4) |
C21B—C31B—H31B | 109.4 (11) | C5—C4—C3 | 111.5 (13) |
C41B—C31B—H31B | 107.0 (10) | C5—C4—H1C4 | 110 (3) |
C31B—O31B—H31O | 115 (3) | C3—C4—H1C4 | 107 (3) |
C31B—O31B—HB31 | 112 (2) | C5—C4—H2C4 | 111 (3) |
H31O—O31B—HB31 | 112 (4) | C3—C4—H2C4 | 107 (3) |
O41B—C41B—C51B | 108.2 (7) | H1C4—C4—H2C4 | 111 (4) |
O41B—C41B—C31B | 105.5 (7) | C4—C5—C6 | 115.1 (13) |
C51B—C41B—C31B | 111.1 (7) | C4—C5—H1C5 | 110 (3) |
O41B—C41B—H41B | 112.9 (13) | C6—C5—H1C5 | 106 (3) |
C51B—C41B—H41B | 111.9 (13) | C4—C5—H2C5 | 110 (3) |
C31B—C41B—H41B | 107.1 (13) | C6—C5—H2C5 | 102 (3) |
O51B—C51B—C61B | 105.8 (7) | H1C5—C5—H2C5 | 112 (4) |
O51B—C51B—C41B | 112.4 (7) | C5—C6—C7 | 115.2 (14) |
C61B—C51B—C41B | 113.0 (7) | C5—C6—H1C6 | 113 (3) |
O51B—C51B—H51B | 109.2 (12) | C7—C6—H1C6 | 110 (3) |
C61B—C51B—H51B | 108.8 (12) | C5—C6—H2C6 | 107 (3) |
C41B—C51B—H51B | 107.6 (12) | C7—C6—H2C6 | 110 (3) |
C11B—O51B—C51B | 114.4 (7) | H1C6—C6—H2C6 | 101 (3) |
O61B—C61B—C51B | 110.9 (7) | C6—C7—C8 | 116.0 (13) |
O61B—C61B—H61B | 112.0 (13) | C6—C7—H1C7 | 110 (2) |
C51B—C61B—H61B | 107.5 (13) | C8—C7—H1C7 | 113 (2) |
O61B—C61B—HB61 | 108.7 (13) | C6—C7—H2C7 | 108 (2) |
C51B—C61B—HB61 | 110.7 (11) | C8—C7—H2C7 | 107 (2) |
H61B—C61B—HB61 | 106.9 (15) | H1C7—C7—H2C7 | 102 (3) |
C61B—O61B—H61O | 109 (2) | C9—C8—C7 | 112.3 (11) |
C12B—O41B—C41B | 117.8 (9) | C9—C8—H1C8 | 111 (2) |
O41B—C12B—O52B | 110.3 (8) | C7—C8—H1C8 | 106 (2) |
O41B—C12B—C22B | 108.2 (7) | C9—C8—H2C8 | 112 (2) |
O52B—C12B—C22B | 110.8 (7) | C7—C8—H2C8 | 106 (2) |
O41B—C12B—H12B | 110.3 (12) | H1C8—C8—H2C8 | 109 (3) |
O52B—C12B—H12B | 104.8 (12) | C8—C9—C10 | 114.7 (11) |
C22B—C12B—H12B | 112.5 (12) | C8—C9—H1C9 | 109.4 (19) |
O22B—C22B—C12B | 110.5 (7) | C10—C9—H1C9 | 110.4 (19) |
O22B—C22B—C32B | 112.2 (7) | C8—C9—H2C9 | 110.0 (19) |
C12B—C22B—C32B | 109.4 (7) | C10—C9—H2C9 | 110.0 (19) |
O22B—C22B—H22B | 107.1 (11) | H1C9—C9—H2C9 | 102 (3) |
C12B—C22B—H22B | 109.1 (11) | C11—C10—C9 | 116.0 (13) |
C32B—C22B—H22B | 108.4 (11) | C11—C10—H10C | 109.8 (19) |
C22B—O22B—H22O | 114 (2) | C9—C10—H10C | 109.0 (17) |
C22B—O22B—HB22 | 108 (5) | C11—C10—H20C | 108 (2) |
H22O—O22B—HB22 | 137 (5) | C9—C10—H20C | 110 (2) |
O32B—C32B—C42B | 111.1 (7) | H10C—C10—H20C | 104 (3) |
O32B—C32B—C22B | 110.2 (7) | C10—C11—H11C | 108 (2) |
C42B—C32B—C22B | 107.4 (6) | C10—C11—H21C | 105 (3) |
O32B—C32B—H32B | 109.3 (11) | H11C—C11—H21C | 110 (4) |
C42B—C32B—H32B | 110.4 (11) | C10—C11—H31C | 118 (3) |
C22B—C32B—H32B | 108.4 (11) | H11C—C11—H31C | 100 (4) |
C32B—O32B—H32O | 117 (3) | H21C—C11—H31C | 116 (5) |
C32B—O32B—HB32 | 114 (3) | ||
O46A—C11A—C21A—O21A | 62.8 (10) | O31B—C31B—C41B—O41B | −70.2 (9) |
O51A—C11A—C21A—O21A | −177.7 (9) | C21B—C31B—C41B—O41B | 169.0 (8) |
O46A—C11A—C21A—C31A | −58.3 (8) | O31B—C31B—C41B—C51B | 172.8 (7) |
O51A—C11A—C21A—C31A | 61.2 (9) | C21B—C31B—C41B—C51B | 52.0 (9) |
O21A—C21A—C31A—O31A | 62.0 (10) | O41B—C41B—C51B—O51B | −164.3 (8) |
C11A—C21A—C31A—O31A | −177.4 (7) | C31B—C41B—C51B—O51B | −48.9 (10) |
O21A—C21A—C31A—C41A | −176.9 (8) | O41B—C41B—C51B—C61B | 76.1 (9) |
C11A—C21A—C31A—C41A | −56.4 (8) | C31B—C41B—C51B—C61B | −168.6 (7) |
O31A—C31A—C41A—O41A | −69.5 (10) | O46B—C11B—O51B—C51B | 56.4 (10) |
C21A—C31A—C41A—O41A | 168.8 (7) | C21B—C11B—O51B—C51B | −60.4 (10) |
O31A—C31A—C41A—C51A | 172.3 (9) | C61B—C51B—O51B—C11B | 177.5 (8) |
C21A—C31A—C41A—C51A | 50.7 (9) | C41B—C51B—O51B—C11B | 53.7 (11) |
O41A—C41A—C51A—O51A | −167.2 (7) | O51B—C51B—C61B—O61B | −60.5 (9) |
C31A—C41A—C51A—O51A | −49.2 (10) | C41B—C51B—C61B—O61B | 62.9 (9) |
O41A—C41A—C51A—C61A | 71.1 (10) | C51B—C41B—O41B—C12B | −111.5 (9) |
C31A—C41A—C51A—C61A | −170.8 (8) | C31B—C41B—O41B—C12B | 129.5 (8) |
O46A—C11A—O51A—C51A | 57.1 (10) | C41B—O41B—C12B—O52B | 116.9 (9) |
C21A—C11A—O51A—C51A | −60.8 (10) | C41B—O41B—C12B—C22B | −121.8 (8) |
C41A—C51A—O51A—C11A | 54.8 (10) | O41B—C12B—C22B—O22B | 63.6 (10) |
C61A—C51A—O51A—C11A | −179.7 (8) | O52B—C12B—C22B—O22B | −175.4 (8) |
O51A—C51A—C61A—O61A | −64.0 (10) | O41B—C12B—C22B—C32B | −60.4 (9) |
C41A—C51A—C61A—O61A | 60.4 (11) | O52B—C12B—C22B—C32B | 60.6 (9) |
C31A—C41A—O41A—C12A | 124.5 (9) | O22B—C22B—C32B—O32B | 57.3 (9) |
C51A—C41A—O41A—C12A | −114.4 (9) | C12B—C22B—C32B—O32B | −179.6 (7) |
C41A—O41A—C12A—O52A | 118.2 (10) | O22B—C22B—C32B—C42B | 178.5 (7) |
C41A—O41A—C12A—C22A | −124.6 (10) | C12B—C22B—C32B—C42B | −58.5 (8) |
O41A—C12A—C22A—O22A | 64.0 (13) | O32B—C32B—C42B—O42B | −64.4 (9) |
O52A—C12A—C22A—O22A | −177.6 (11) | C22B—C32B—C42B—O42B | 175.0 (6) |
O41A—C12A—C22A—C32A | −59.3 (11) | O32B—C32B—C42B—C52B | 176.9 (7) |
O52A—C12A—C22A—C32A | 59.0 (10) | C22B—C32B—C42B—C52B | 56.3 (8) |
O22A—C22A—C32A—O32A | 63.0 (11) | O42B—C42B—C52B—O52B | −173.7 (7) |
C12A—C22A—C32A—O32A | −173.6 (8) | C32B—C42B—C52B—O52B | −55.7 (9) |
O22A—C22A—C32A—C42A | −177.1 (9) | O42B—C42B—C52B—C62B | 68.8 (9) |
C12A—C22A—C32A—C42A | −53.6 (9) | C32B—C42B—C52B—C62B | −173.2 (7) |
O32A—C32A—C42A—O42A | −71.4 (9) | O41B—C12B—O52B—C52B | 59.7 (10) |
C22A—C32A—C42A—O42A | 166.3 (7) | C22B—C12B—O52B—C52B | −60.1 (10) |
O32A—C32A—C42A—C52A | 170.4 (8) | C62B—C52B—O52B—C12B | 177.6 (7) |
C22A—C32A—C42A—C52A | 48.2 (9) | C42B—C52B—O52B—C12B | 57.1 (10) |
O42A—C42A—C52A—O52A | −166.2 (8) | O52B—C52B—C62B—O62B | 58.7 (12) |
C32A—C42A—C52A—O52A | −49.6 (10) | C42B—C52B—C62B—O62B | 178.9 (9) |
O42A—C42A—C52A—C62A | 76.5 (10) | C32B—C42B—O42B—C13B | 125.7 (7) |
C32A—C42A—C52A—C62A | −166.9 (8) | C52B—C42B—O42B—C13B | −114.5 (8) |
C62A—C52A—O52A—C12A | 178.4 (9) | C42B—O42B—C13B—O53B | 114.0 (9) |
C42A—C52A—O52A—C12A | 59.5 (11) | C42B—O42B—C13B—C23B | −124.5 (8) |
O41A—C12A—O52A—C52A | 53.4 (12) | O53B—C13B—C23B—O23B | −174.4 (7) |
C22A—C12A—O52A—C52A | −63.7 (12) | O42B—C13B—C23B—O23B | 63.8 (9) |
O52A—C52A—C62A—O62A | 59.9 (18) | O53B—C13B—C23B—C33B | 61.7 (8) |
C42A—C52A—C62A—O62A | −180.0 (16) | O42B—C13B—C23B—C33B | −60.1 (8) |
C52A—C42A—O42A—C13A | −113.0 (9) | O23B—C23B—C33B—O33B | 60.3 (9) |
C32A—C42A—O42A—C13A | 127.6 (8) | C13B—C23B—C33B—O33B | −176.5 (7) |
C42A—O42A—C13A—O53A | 114.5 (10) | O23B—C23B—C33B—C43B | −178.5 (7) |
C42A—O42A—C13A—C23A | −126.7 (9) | C13B—C23B—C33B—C43B | −55.3 (7) |
O53A—C13A—C23A—O23A | −174.3 (9) | O33B—C33B—C43B—O43B | −70.4 (8) |
O42A—C13A—C23A—O23A | 67.2 (10) | C23B—C33B—C43B—O43B | 167.2 (6) |
O53A—C13A—C23A—C33A | 60.4 (9) | O33B—C33B—C43B—C53B | 172.5 (6) |
O42A—C13A—C23A—C33A | −58.1 (9) | C23B—C33B—C43B—C53B | 50.1 (8) |
O23A—C23A—C33A—O33A | 60.2 (12) | O43B—C43B—C53B—O53B | −166.0 (7) |
C13A—C23A—C33A—O33A | −177.0 (8) | C33B—C43B—C53B—O53B | −49.2 (8) |
O23A—C23A—C33A—C43A | −179.2 (10) | O43B—C43B—C53B—C63B | 74.5 (8) |
C13A—C23A—C33A—C43A | −56.5 (9) | C33B—C43B—C53B—C63B | −168.7 (6) |
O33A—C33A—C43A—O43A | −64.8 (10) | O42B—C13B—O53B—C53B | 57.7 (10) |
C23A—C33A—C43A—O43A | 174.0 (8) | C23B—C13B—O53B—C53B | −62.2 (8) |
O33A—C33A—C43A—C53A | 174.5 (7) | C63B—C53B—O53B—C13B | 177.8 (6) |
C23A—C33A—C43A—C53A | 53.4 (9) | C43B—C53B—O53B—C13B | 55.5 (9) |
O43A—C43A—C53A—O53A | −173.7 (8) | O53B—C53B—C63B—O63B | −60.6 (9) |
C33A—C43A—C53A—O53A | −52.8 (10) | C43B—C53B—C63B—O63B | 61.7 (9) |
O43A—C43A—C53A—C63A | 64.2 (10) | C33B—C43B—O43B—C14B | 123.5 (8) |
C33A—C43A—C53A—C63A | −174.9 (7) | C53B—C43B—O43B—C14B | −116.4 (8) |
O42A—C13A—O53A—C53A | 55.0 (12) | C43B—O43B—C14B—O54B | 117.0 (9) |
C23A—C13A—O53A—C53A | −61.1 (11) | C43B—O43B—C14B—C24B | −125.0 (7) |
C43A—C53A—O53A—C13A | 57.2 (12) | O43B—C14B—C24B—O24B | 66.0 (9) |
C63A—C53A—O53A—C13A | −178.7 (9) | O54B—C14B—C24B—O24B | −175.1 (8) |
O53A—C53A—C63A—O63A | −79.4 (12) | O43B—C14B—C24B—C34B | −56.5 (8) |
C43A—C53A—C63A—O63A | 44.0 (12) | O54B—C14B—C24B—C34B | 62.4 (8) |
C33A—C43A—O43A—C14A | 126.7 (8) | O24B—C24B—C34B—O34B | 60.7 (10) |
C53A—C43A—O43A—C14A | −111.4 (9) | C14B—C24B—C34B—O34B | −176.7 (7) |
C43A—O43A—C14A—O54A | 114.7 (8) | O24B—C24B—C34B—C44B | −179.5 (8) |
C43A—O43A—C14A—C24A | −123.9 (7) | C14B—C24B—C34B—C44B | −57.0 (8) |
O54A—C14A—C24A—O24A | 179.7 (8) | O34B—C34B—C44B—O44B | −68.3 (9) |
O43A—C14A—C24A—O24A | 58.4 (9) | C24B—C34B—C44B—O44B | 169.7 (7) |
O54A—C14A—C24A—C34A | 59.7 (9) | O34B—C34B—C44B—C54B | 173.0 (7) |
O43A—C14A—C24A—C34A | −61.6 (8) | C24B—C34B—C44B—C54B | 51.0 (9) |
O24A—C24A—C34A—O34A | 62.7 (10) | O44B—C44B—C54B—O54B | −166.0 (7) |
C14A—C24A—C34A—O34A | −176.7 (7) | C34B—C44B—C54B—O54B | −48.8 (9) |
O24A—C24A—C34A—C44A | −176.7 (7) | O44B—C44B—C54B—C64B | 73.4 (9) |
C14A—C24A—C34A—C44A | −56.1 (8) | C34B—C44B—C54B—C64B | −169.4 (7) |
O34A—C34A—C44A—O44A | −70.1 (10) | O43B—C14B—O54B—C54B | 53.5 (10) |
C24A—C34A—C44A—O44A | 170.9 (7) | C24B—C14B—O54B—C54B | −63.0 (10) |
O34A—C34A—C44A—C54A | 172.8 (8) | C64B—C54B—O54B—C14B | 177.9 (8) |
C24A—C34A—C44A—C54A | 53.9 (9) | C44B—C54B—O54B—C14B | 55.1 (10) |
O44A—C44A—C54A—O54A | −169.3 (7) | O54B—C54B—C64B—O64B | −66.6 (10) |
C34A—C44A—C54A—O54A | −52.8 (10) | C44B—C54B—C64B—O64B | 55.6 (10) |
O44A—C44A—C54A—C64A | 70.5 (9) | C34B—C44B—O44B—C15B | 131.5 (8) |
C34A—C44A—C54A—C64A | −173.1 (7) | C54B—C44B—O44B—C15B | −106.8 (8) |
O43A—C14A—O54A—C54A | 58.9 (9) | C44B—O44B—C15B—O55B | 117.9 (9) |
C24A—C14A—O54A—C54A | −59.9 (10) | C44B—O44B—C15B—C25B | −122.7 (8) |
C64A—C54A—O54A—C14A | 179.1 (7) | O44B—C15B—C25B—O25B | 62.8 (10) |
C44A—C54A—O54A—C14A | 55.4 (10) | O55B—C15B—C25B—O25B | −177.3 (8) |
O54A—C54A—C64A—O64A | −68.5 (9) | O44B—C15B—C25B—C35B | −60.7 (9) |
C44A—C54A—C64A—O64A | 53.8 (10) | O55B—C15B—C25B—C35B | 59.2 (9) |
C34A—C44A—O44A—C15A | 124.1 (8) | O25B—C25B—C35B—O35B | 58.9 (9) |
C54A—C44A—O44A—C15A | −115.5 (9) | C15B—C25B—C35B—O35B | −177.3 (7) |
C44A—O44A—C15A—O55A | 115.0 (10) | O25B—C25B—C35B—C45B | 178.1 (7) |
C44A—O44A—C15A—C25A | −123.4 (9) | C15B—C25B—C35B—C45B | −58.2 (8) |
O55A—C15A—C25A—O25A | −174.7 (8) | O35B—C35B—C45B—O45B | −65.9 (9) |
O44A—C15A—C25A—O25A | 62.9 (10) | C25B—C35B—C45B—O45B | 174.0 (6) |
O55A—C15A—C25A—C35A | 65.7 (8) | O35B—C35B—C45B—C55B | 177.0 (8) |
O44A—C15A—C25A—C35A | −56.7 (9) | C25B—C35B—C45B—C55B | 56.9 (8) |
O25A—C25A—C35A—O35A | 62.7 (9) | O45B—C45B—C55B—O55B | −173.9 (7) |
C15A—C25A—C35A—O35A | −178.2 (7) | C35B—C45B—C55B—O55B | −56.8 (9) |
O25A—C25A—C35A—C45A | −178.4 (6) | O45B—C45B—C55B—C65B | 69.0 (10) |
C15A—C25A—C35A—C45A | −59.4 (7) | C35B—C45B—C55B—C65B | −173.9 (8) |
O35A—C35A—C45A—O45A | −71.9 (8) | O44B—C15B—O55B—C55B | 57.0 (10) |
C25A—C35A—C45A—O45A | 168.6 (6) | C25B—C15B—O55B—C55B | −60.7 (10) |
O35A—C35A—C45A—C55A | 172.2 (7) | C65B—C55B—O55B—C15B | −179.8 (8) |
C25A—C35A—C45A—C55A | 52.7 (8) | C45B—C55B—O55B—C15B | 59.7 (9) |
O45A—C45A—C55A—O55A | −164.1 (7) | O55B—C55B—C65B—O65B | −60.5 (10) |
C35A—C45A—C55A—O55A | −48.4 (8) | C45B—C55B—C65B—O65B | 59.1 (11) |
O45A—C45A—C55A—C65A | 75.4 (8) | C35B—C45B—O45B—C16B | 126.7 (8) |
C35A—C45A—C55A—C65A | −168.9 (6) | C55B—C45B—O45B—C16B | −115.4 (8) |
O44A—C15A—O55A—C55A | 56.6 (10) | C45B—O45B—C16B—O56B | 114.2 (10) |
C25A—C15A—O55A—C55A | −63.1 (9) | C45B—O45B—C16B—C26B | −126.6 (9) |
C65A—C55A—O55A—C15A | 176.9 (6) | O56B—C16B—C26B—O26B | −175.2 (8) |
C45A—C55A—O55A—C15A | 53.8 (8) | O45B—C16B—C26B—O26B | 64.7 (10) |
O55A—C55A—C65A—O65A | −72.9 (9) | O56B—C16B—C26B—C36B | 62.5 (9) |
C45A—C55A—C65A—O65A | 50.1 (10) | O45B—C16B—C26B—C36B | −57.6 (10) |
C35A—C45A—O45A—C16A | 131.0 (7) | O26B—C26B—C36B—O36B | 61.3 (11) |
C55A—C45A—O45A—C16A | −109.9 (8) | C16B—C26B—C36B—O36B | −178.1 (8) |
C45A—O45A—C16A—O56A | 117.2 (9) | O26B—C26B—C36B—C46B | −177.4 (8) |
C45A—O45A—C16A—C26A | −122.4 (8) | C16B—C26B—C36B—C46B | −56.7 (9) |
O56A—C16A—C26A—O26A | −177.0 (8) | O36B—C36B—C46B—O46B | −71.4 (10) |
O45A—C16A—C26A—O26A | 61.9 (9) | C26B—C36B—C46B—O46B | 166.9 (8) |
O56A—C16A—C26A—C36A | 60.6 (10) | O36B—C36B—C46B—C56B | 171.5 (9) |
O45A—C16A—C26A—C36A | −60.6 (8) | C26B—C36B—C46B—C56B | 49.7 (9) |
O26A—C26A—C36A—O36A | 61.1 (11) | O46B—C46B—C56B—O56B | −164.7 (8) |
C16A—C26A—C36A—O36A | −177.8 (8) | C36B—C46B—C56B—O56B | −49.4 (10) |
O26A—C26A—C36A—C46A | −177.8 (8) | O46B—C46B—C56B—C66B | 86.1 (11) |
C16A—C26A—C36A—C46A | −56.7 (9) | C36B—C46B—C56B—C66B | −158.5 (9) |
O36A—C36A—C46A—O46A | −65.7 (10) | O46B—C46B—C56B—CB66 | 65.6 (12) |
C26A—C36A—C46A—O46A | 173.2 (7) | C36B—C46B—C56B—CB66 | −179.1 (10) |
O36A—C36A—C46A—C56A | 176.5 (8) | C66B—C56B—O56B—C16B | 170.1 (10) |
C26A—C36A—C46A—C56A | 55.4 (9) | C46B—C56B—O56B—C16B | 55.9 (12) |
O46A—C46A—C56A—O56A | −173.7 (8) | CB66—C56B—O56B—C16B | −176.8 (11) |
C36A—C46A—C56A—O56A | −57.1 (11) | O45B—C16B—O56B—C56B | 57.0 (12) |
O46A—C46A—C56A—C66A | 66.6 (11) | C26B—C16B—O56B—C56B | −61.6 (11) |
C36A—C46A—C56A—C66A | −176.8 (8) | O56B—C56B—C66B—O66B | 63.9 (19) |
O45A—C16A—O56A—C56A | 55.5 (11) | C46B—C56B—C66B—O66B | −177.6 (16) |
C26A—C16A—O56A—C56A | −63.1 (12) | CB66—C56B—C66B—O66B | −78 (3) |
C66A—C56A—O56A—C16A | −176.7 (10) | O56B—C56B—CB66—OB66 | −77 (2) |
C46A—C56A—O56A—C16A | 61.2 (12) | C66B—C56B—CB66—OB66 | −35 (3) |
O56A—C56A—C66A—O66A | 68.5 (13) | C46B—C56B—CB66—OB66 | 52 (2) |
C46A—C56A—C66A—O66A | −170.6 (9) | O51B—C11B—O46B—C46B | 112.2 (9) |
O51A—C11A—O46A—C46A | 115.3 (9) | C21B—C11B—O46B—C46B | −127.6 (8) |
C21A—C11A—O46A—C46A | −125.4 (8) | C56B—C46B—O46B—C11B | −115.3 (9) |
C56A—C46A—O46A—C11A | −116.2 (9) | C36B—C46B—O46B—C11B | 125.5 (8) |
C36A—C46A—O46A—C11A | 125.2 (8) | O1—C1—C2—C3 | −156 (2) |
O51B—C11B—C21B—O21B | −177.0 (8) | C1—C2—C3—C4 | 173.2 (14) |
O46B—C11B—C21B—O21B | 63.6 (10) | C2—C3—C4—C5 | −178.5 (14) |
O51B—C11B—C21B—C31B | 61.3 (9) | C3—C4—C5—C6 | −178.0 (14) |
O46B—C11B—C21B—C31B | −58.2 (9) | C4—C5—C6—C7 | −170.2 (15) |
O21B—C21B—C31B—O31B | 62.9 (11) | C5—C6—C7—C8 | −175.8 (15) |
C11B—C21B—C31B—O31B | −176.4 (8) | C6—C7—C8—C9 | 179.8 (14) |
O21B—C21B—C31B—C41B | −177.7 (8) | C7—C8—C9—C10 | −177.1 (12) |
C11B—C21B—C31B—C41B | −57.1 (9) | C8—C9—C10—C11 | −177.4 (14) |
C79.46H120.12O73.55 | F(000) = 4741 |
Mr = 2255.22 | Dx = 1.216 Mg m−3 |
Monoclinic, C2 | Synchrotron radiation, λ = 0.97260 Å |
a = 28.725 (3) Å | Cell parameters from 5000 reflections |
b = 27.195 (3) Å | µ = 0.24 mm−1 |
c = 15.838 (2) Å | T = 277 K |
β = 95.92 (1)° | Parallelepiped, colourless |
V = 12306 (2) Å3 | 0.4 × 0.2 × 0.2 mm |
Z = 4 |
MAR 345 image plate diffractometer | 5806 reflections with I > 2σ(I) |
Radiation source: LURE DW32 beam line | Rint = 0.023 |
Si(111) monochromator | θmax = 28.6°, θmin = 2.0° |
rotation scans | h = −27→28 |
11213 measured reflections | k = −26→26 |
5941 independent reflections | l = −14→0 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.079 | H 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 reflections | Δρmax = 0.55 e Å−3 |
1410 parameters | Δρmin = −0.28 e Å−3 |
201 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0 (10) |
C79.46H120.12O73.55 | V = 12306 (2) Å3 |
Mr = 2255.22 | Z = 4 |
Monoclinic, C2 | Synchrotron radiation, λ = 0.97260 Å |
a = 28.725 (3) Å | µ = 0.24 mm−1 |
b = 27.195 (3) Å | T = 277 K |
c = 15.838 (2) Å | 0.4 × 0.2 × 0.2 mm |
β = 95.92 (1)° |
MAR 345 image plate diffractometer | 5806 reflections with I > 2σ(I) |
11213 measured reflections | Rint = 0.023 |
5941 independent reflections | θmax = 28.6° |
R[F2 > 2σ(F2)] = 0.079 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.226 | Δρmax = 0.55 e Å−3 |
S = 1.24 | Δρmin = −0.28 e Å−3 |
5941 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
1410 parameters | Absolute structure parameter: 0 (10) |
201 restraints |
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% |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
C11A | 0.7365 (3) | −0.1713 (4) | 0.8087 (5) | 0.047 (2)* | |
H11A | 0.7128 | −0.1962 | 0.7914 | 0.057* | |
C21A | 0.7584 (3) | −0.1830 (4) | 0.8960 (6) | 0.052 (2)* | |
H21A | 0.7739 | −0.2150 | 0.8944 | 0.062* | |
O21A | 0.7233 (2) | −0.1861 (3) | 0.9553 (4) | 0.0562 (15) | |
H21O | 0.7145 | −0.2146 | 0.9584 | 0.073* | |
C31A | 0.7952 (3) | −0.1444 (4) | 0.9251 (6) | 0.053 (2) | |
H31A | 0.7802 | −0.1122 | 0.9286 | 0.063* | |
O31A | 0.8177 (2) | −0.1577 (4) | 1.0067 (4) | 0.0681 (18) | |
H31O | 0.7980 | −0.1670 | 1.0371 | 0.089* | |
C41A | 0.8307 (3) | −0.1423 (4) | 0.8603 (5) | 0.050 (2)* | |
H41A | 0.8500 | −0.1721 | 0.8640 | 0.060* | |
C51A | 0.8073 (3) | −0.1360 (4) | 0.7705 (6) | 0.052 (2) | |
H51A | 0.7936 | −0.1029 | 0.7654 | 0.063* | |
O51A | 0.7703 (2) | −0.1714 (3) | 0.7514 (4) | 0.0507 (14) | |
C61A | 0.8405 (4) | −0.1417 (5) | 0.7051 (7) | 0.069 (3) | |
H61A | 0.8238 | −0.1358 | 0.6496 | 0.083* | |
HA61 | 0.8647 | −0.1168 | 0.7144 | 0.083* | |
O61A | 0.8617 (3) | −0.1876 (4) | 0.7049 (6) | 0.088 (2) | |
H61O | 0.8415 | −0.2090 | 0.7016 | 0.115* | |
O41A | 0.85879 (18) | −0.1008 (3) | 0.8824 (4) | 0.0544 (15) | |
C12A | 0.9085 (3) | −0.1065 (4) | 0.8940 (7) | 0.062 (3) | |
H12A | 0.9167 | −0.1414 | 0.8903 | 0.075* | |
C22A | 0.9268 (3) | −0.0865 (5) | 0.9795 (7) | 0.062 (3) | |
H22A | 0.9609 | −0.0904 | 0.9867 | 0.074* | |
O22A | 0.9076 (2) | −0.1133 (4) | 1.0448 (5) | 0.0748 (19) | |
H22O | 0.8792 | −0.1156 | 1.0336 | 0.097* | |
C32A | 0.9154 (3) | −0.0327 (4) | 0.9857 (5) | 0.050 (2) | |
H32A | 0.8814 | −0.0290 | 0.9842 | 0.060* | |
O32A | 0.9370 (2) | −0.0122 (4) | 1.0634 (4) | 0.0698 (18) | |
H32O | 0.9323 | −0.0302 | 1.1031 | 0.091* | |
C42A | 0.9323 (3) | −0.0037 (4) | 0.9127 (6) | 0.050 (2) | |
H42A | 0.9664 | −0.0003 | 0.9214 | 0.060* | |
C52A | 0.9184 (3) | −0.0274 (4) | 0.8283 (6) | 0.057 (2) | |
H52A | 0.8847 | −0.0227 | 0.8130 | 0.068* | |
O52A | 0.9289 (2) | −0.0791 (4) | 0.8291 (5) | 0.0711 (19) | |
C62A | 0.9453 (5) | −0.0045 (7) | 0.7602 (7) | 0.093 (4) | |
O62A | 0.9388 (8) | −0.0308 (10) | 0.6877 (15) | 0.103 (7)* | 0.48 |
O72A | 0.9252 (10) | −0.0126 (12) | 0.6737 (17) | 0.089 (8)* | 0.36 |
O82A | 0.9824 (19) | −0.0153 (17) | 0.775 (3) | 0.071 (11)* | 0.16 |
O42A | 0.91080 (17) | 0.0440 (3) | 0.9165 (4) | 0.0520 (15) | |
C13A | 0.9384 (3) | 0.0861 (4) | 0.9149 (6) | 0.051 (2)* | |
H13A | 0.9716 | 0.0773 | 0.9248 | 0.062* | |
C23A | 0.9249 (3) | 0.1190 (4) | 0.9861 (5) | 0.049 (2)* | |
H23A | 0.9429 | 0.1496 | 0.9849 | 0.059* | |
O23A | 0.9377 (2) | 0.0955 (4) | 1.0660 (4) | 0.0630 (16) | |
H23O | 0.9141 | 0.0901 | 1.0896 | 0.082* | |
C33A | 0.8745 (3) | 0.1317 (4) | 0.9726 (5) | 0.045 (2)* | |
H33A | 0.8559 | 0.1016 | 0.9751 | 0.054* | |
O33A | 0.8620 (2) | 0.1653 (4) | 1.0350 (4) | 0.0689 (17) | |
H33O | 0.8650 | 0.1519 | 1.0817 | 0.090* | |
C43A | 0.8637 (3) | 0.1556 (4) | 0.8857 (5) | 0.050 (2)* | |
H43A | 0.8781 | 0.1882 | 0.8864 | 0.060* | |
C53A | 0.8820 (3) | 0.1248 (5) | 0.8158 (6) | 0.057 (2) | |
H53A | 0.8637 | 0.0944 | 0.8108 | 0.068* | |
O53A | 0.9295 (2) | 0.1116 (4) | 0.8371 (4) | 0.0628 (17) | |
C63A | 0.8771 (5) | 0.1490 (6) | 0.7306 (8) | 0.094 (4) | |
O63A | 0.8951 (7) | 0.1980 (9) | 0.7347 (13) | 0.113 (6)* | 0.50 |
O73A | 0.8977 (11) | 0.1223 (13) | 0.677 (2) | 0.160 (10)* | 0.50 |
O43A | 0.81404 (17) | 0.1605 (3) | 0.8689 (3) | 0.0462 (13) | |
C14A | 0.7937 (3) | 0.2067 (4) | 0.8478 (6) | 0.052 (2) | |
H14A | 0.8183 | 0.2319 | 0.8550 | 0.062* | |
C24A | 0.7577 (3) | 0.2177 (4) | 0.9084 (6) | 0.052 (2) | |
H24A | 0.7438 | 0.2500 | 0.8944 | 0.063* | |
O24A | 0.7798 (2) | 0.2189 (3) | 0.9939 (4) | 0.0558 (15) | |
H24O | 0.7998 | 0.1973 | 1.0001 | 0.073* | |
C34A | 0.7198 (3) | 0.1794 (4) | 0.8969 (5) | 0.046 (2)* | |
H34A | 0.7331 | 0.1471 | 0.9132 | 0.055* | |
O34A | 0.68437 (19) | 0.1917 (4) | 0.9508 (4) | 0.0562 (15) | |
H34O | 0.6647 | 0.1698 | 0.9486 | 0.073* | |
C44A | 0.6991 (3) | 0.1779 (4) | 0.8051 (5) | 0.044 (2)* | |
H44A | 0.6812 | 0.2081 | 0.7913 | 0.053* | |
C54A | 0.7374 (3) | 0.1723 (4) | 0.7453 (5) | 0.046 (2) | |
H54A | 0.7512 | 0.1394 | 0.7526 | 0.056* | |
O54A | 0.7731 (2) | 0.2079 (3) | 0.7625 (4) | 0.0523 (15) | |
C64A | 0.7180 (4) | 0.1791 (4) | 0.6522 (6) | 0.062 (3) | |
H64A | 0.7435 | 0.1765 | 0.6169 | 0.074* | |
HA64 | 0.6961 | 0.1527 | 0.6362 | 0.074* | |
O64A | 0.6953 (2) | 0.2242 (4) | 0.6362 (4) | 0.0690 (17) | |
H64O | 0.7137 | 0.2439 | 0.6187 | 0.090* | |
O44A | 0.66894 (18) | 0.1364 (3) | 0.7952 (3) | 0.0435 (13) | |
C15A | 0.6210 (3) | 0.1419 (4) | 0.7629 (5) | 0.045 (2) | |
H15A | 0.6135 | 0.1769 | 0.7559 | 0.054* | |
C25A | 0.5917 (3) | 0.1193 (5) | 0.8270 (5) | 0.051 (2) | |
H25A | 0.5586 | 0.1214 | 0.8045 | 0.061* | |
O25A | 0.5983 (2) | 0.1471 (4) | 0.9051 (4) | 0.0598 (16) | |
H25O | 0.5728 | 0.1558 | 0.9187 | 0.078* | |
C35A | 0.6044 (3) | 0.0667 (4) | 0.8391 (5) | 0.043 (2) | |
H35A | 0.6374 | 0.0648 | 0.8618 | 0.052* | |
O35A | 0.5766 (2) | 0.0442 (4) | 0.8991 (4) | 0.0573 (16) | |
H35O | 0.5817 | 0.0580 | 0.9452 | 0.074* | |
C45A | 0.5983 (3) | 0.0398 (4) | 0.7574 (6) | 0.046 (2) | |
H45A | 0.5648 | 0.0364 | 0.7391 | 0.055* | |
C55A | 0.6221 (3) | 0.0654 (4) | 0.6882 (6) | 0.052 (2) | |
H55A | 0.6559 | 0.0609 | 0.7008 | 0.063* | |
O55A | 0.6125 (2) | 0.1178 (4) | 0.6845 (4) | 0.0554 (15) | |
C65A | 0.6081 (4) | 0.0461 (5) | 0.5992 (7) | 0.068 (3) | |
H65A | 0.6218 | 0.0669 | 0.5585 | 0.081* | |
HA65 | 0.6205 | 0.0131 | 0.5942 | 0.081* | |
O65A | 0.5586 (3) | 0.0451 (5) | 0.5797 (5) | 0.096 (3) | |
H65O | 0.5462 | 0.0607 | 0.6158 | 0.125* | |
O45A | 0.61872 (18) | −0.0079 (3) | 0.7703 (4) | 0.0485 (14) | |
C16A | 0.5927 (3) | −0.0504 (4) | 0.7451 (5) | 0.049 (2)* | |
H16A | 0.5606 | −0.0410 | 0.7248 | 0.059* | |
C26A | 0.5921 (3) | −0.0835 (4) | 0.8197 (6) | 0.053 (2) | |
H26A | 0.5750 | −0.1135 | 0.8014 | 0.063* | |
O26A | 0.5684 (2) | −0.0604 (3) | 0.8837 (4) | 0.0625 (17) | |
H26O | 0.5587 | −0.0335 | 0.8667 | 0.081* | |
C36A | 0.6417 (3) | −0.0974 (4) | 0.8526 (5) | 0.047 (2)* | |
H36A | 0.6588 | −0.0675 | 0.8715 | 0.056* | |
O36A | 0.6421 (2) | −0.1305 (4) | 0.9226 (4) | 0.0650 (17) | |
H36O | 0.6277 | −0.1183 | 0.9595 | 0.085* | |
C46A | 0.6657 (3) | −0.1208 (4) | 0.7824 (6) | 0.050 (2) | |
H46A | 0.6525 | −0.1536 | 0.7696 | 0.060* | |
C56A | 0.6611 (3) | −0.0895 (4) | 0.7031 (6) | 0.057 (2) | |
H56A | 0.6805 | −0.0601 | 0.7137 | 0.068* | |
O56A | 0.6136 (2) | −0.0743 (4) | 0.6786 (4) | 0.0612 (16) | |
C66A | 0.6765 (5) | −0.1166 (6) | 0.6227 (7) | 0.089 (4) | |
O66A | 0.6843 (7) | −0.0722 (8) | 0.5608 (13) | 0.046 (5)* | 0.25 |
O76A | 0.651 (2) | −0.153 (3) | 0.595 (4) | 0.132 (19)* | 0.25 |
O86A | 0.6461 (7) | −0.1685 (9) | 0.6217 (14) | 0.096 (6)* | 0.50 |
O46A | 0.71467 (17) | −0.1250 (3) | 0.8111 (3) | 0.0426 (13) | |
C11B | 0.8418 (3) | −0.1377 (4) | 1.3334 (6) | 0.058 (2) | |
H11B | 0.8744 | −0.1467 | 1.3515 | 0.070* | |
C21B | 0.8275 (3) | −0.1600 (4) | 1.2488 (7) | 0.058 (2) | |
H21B | 0.8286 | −0.1959 | 1.2538 | 0.070* | |
O21B | 0.8578 (2) | −0.1449 (4) | 1.1895 (4) | 0.0634 (17) | |
H21H | 0.8469 | −0.1531 | 1.1417 | 0.082* | |
C31B | 0.7772 (3) | −0.1442 (4) | 1.2183 (5) | 0.048 (2)* | |
H31B | 0.7765 | −0.1083 | 1.2129 | 0.058* | |
O31B | 0.7616 (2) | −0.1644 (4) | 1.1408 (4) | 0.0621 (16) | |
H31H | 0.7678 | −0.1939 | 1.1413 | 0.081* | |
C41B | 0.7451 (3) | −0.1592 (4) | 1.2855 (5) | 0.046 (2)* | |
H41B | 0.7410 | −0.1949 | 1.2843 | 0.055* | |
C51B | 0.7637 (3) | −0.1429 (4) | 1.3768 (6) | 0.053 (2) | |
H51B | 0.7609 | −0.1070 | 1.3797 | 0.064* | |
O51B | 0.81251 (19) | −0.1551 (3) | 1.3952 (4) | 0.0530 (15) | |
C61B | 0.7389 (3) | −0.1638 (4) | 1.4441 (7) | 0.064 (3) | |
H61B | 0.7515 | −0.1502 | 1.4983 | 0.077* | |
HB61 | 0.7061 | −0.1550 | 1.4348 | 0.077* | |
O61B | 0.7433 (2) | −0.2163 (3) | 1.4467 (5) | 0.0674 (17) | |
H61H | 0.7274 | −0.2274 | 1.4825 | 0.088* | |
O41B | 0.7008 (2) | −0.1360 (3) | 1.2645 (4) | 0.0536 (15) | |
C12B | 0.6596 (3) | −0.1633 (4) | 1.2573 (6) | 0.054 (2) | |
H12B | 0.6675 | −0.1980 | 1.2675 | 0.065* | |
C22B | 0.6349 (3) | −0.1584 (5) | 1.1708 (7) | 0.063 (3) | |
H22B | 0.6059 | −0.1775 | 1.1676 | 0.076* | |
O22B | 0.6636 (2) | −0.1767 (4) | 1.1085 (5) | 0.0678 (18) | |
H22H | 0.6478 | −0.1789 | 1.0624 | 0.088* | |
C32B | 0.6227 (3) | −0.1048 (4) | 1.1531 (6) | 0.051 (2) | |
H32B | 0.6515 | −0.0853 | 1.1555 | 0.062* | |
O32B | 0.5974 (2) | −0.0999 (4) | 1.0712 (4) | 0.0689 (18) | |
H32H | 0.6025 | −0.0729 | 1.0515 | 0.090* | |
C42B | 0.5928 (3) | −0.0869 (4) | 1.2198 (5) | 0.047 (2)* | |
H42B | 0.5621 | −0.1029 | 1.2122 | 0.056* | |
C52B | 0.6166 (3) | −0.0974 (4) | 1.3084 (6) | 0.056 (2) | |
H52B | 0.6446 | −0.0768 | 1.3182 | 0.067* | |
O52B | 0.6302 (2) | −0.1481 (4) | 1.3174 (4) | 0.0672 (18) | |
C62B | 0.5846 (5) | −0.0864 (6) | 1.3772 (8) | 0.096 (4) | |
O62B | 0.5982 (13) | −0.0971 (13) | 1.460 (2) | 0.070 (10)* | 0.25 |
O72B | 0.5470 (8) | −0.1116 (8) | 1.3657 (13) | 0.111 (6)* | 0.50 |
O82B | 0.616 (2) | −0.0895 (19) | 1.450 (3) | 0.115 (17)* | 0.25 |
O42B | 0.58734 (17) | −0.0346 (3) | 1.2104 (4) | 0.0472 (14) | |
C13B | 0.5417 (3) | −0.0147 (4) | 1.1988 (5) | 0.0436 (19)* | |
H13B | 0.5187 | −0.0413 | 1.1925 | 0.052* | |
C23B | 0.5376 (3) | 0.0164 (4) | 1.1198 (5) | 0.0451 (19)* | |
H23B | 0.5063 | 0.0313 | 1.1127 | 0.054* | |
O23B | 0.54296 (19) | −0.0133 (3) | 1.0485 (4) | 0.0523 (14) | |
H23H | 0.5263 | −0.0377 | 1.0497 | 0.068* | |
C33B | 0.5740 (3) | 0.0573 (4) | 1.1284 (6) | 0.048 (2) | |
H33B | 0.6052 | 0.0425 | 1.1331 | 0.057* | |
O33B | 0.5689 (2) | 0.0883 (3) | 1.0563 (4) | 0.0628 (17) | |
H33H | 0.5476 | 0.1080 | 1.0610 | 0.082* | |
C43B | 0.5686 (3) | 0.0876 (4) | 1.2094 (5) | 0.046 (2)* | |
H43B | 0.5403 | 0.1080 | 1.2012 | 0.056* | |
C53B | 0.5666 (3) | 0.0542 (4) | 1.2868 (6) | 0.052 (2) | |
H53B | 0.5978 | 0.0403 | 1.3028 | 0.062* | |
O53B | 0.53387 (18) | 0.0149 (4) | 1.2707 (4) | 0.0540 (15) | |
C63B | 0.5509 (4) | 0.0830 (5) | 1.3630 (6) | 0.070 (3) | |
H63B | 0.5497 | 0.0607 | 1.4104 | 0.084* | |
HB63 | 0.5741 | 0.1080 | 1.3799 | 0.084* | |
O63B | 0.5072 (3) | 0.1056 (4) | 1.3453 (6) | 0.092 (2) | |
H63H | 0.4943 | 0.0950 | 1.3003 | 0.120* | |
O43B | 0.60887 (17) | 0.1178 (3) | 1.2226 (4) | 0.0498 (14) | |
C14B | 0.6043 (3) | 0.1700 (4) | 1.2284 (6) | 0.053 (2) | |
H14B | 0.5714 | 0.1795 | 1.2162 | 0.063* | |
C24B | 0.6325 (3) | 0.1925 (4) | 1.1655 (6) | 0.052 (2) | |
H24B | 0.6308 | 0.2283 | 1.1712 | 0.062* | |
O24B | 0.6133 (2) | 0.1795 (3) | 1.0814 (4) | 0.0591 (16) | |
H24H | 0.6081 | 0.2045 | 1.0532 | 0.077* | |
C34B | 0.6824 (3) | 0.1774 (4) | 1.1818 (5) | 0.045 (2)* | |
H34B | 0.6841 | 0.1416 | 1.1758 | 0.053* | |
O34B | 0.7110 (2) | 0.1991 (4) | 1.1247 (4) | 0.0596 (16) | |
H34H | 0.7026 | 0.1897 | 1.0763 | 0.077* | |
C44B | 0.7007 (3) | 0.1905 (4) | 1.2700 (5) | 0.045 (2)* | |
H44B | 0.7043 | 0.2263 | 1.2743 | 0.055* | |
C54B | 0.6697 (3) | 0.1730 (4) | 1.3358 (5) | 0.050 (2) | |
H54B | 0.6723 | 0.1372 | 1.3402 | 0.060* | |
O54B | 0.6218 (2) | 0.1854 (3) | 1.3122 (4) | 0.0558 (16) | |
C64B | 0.6831 (3) | 0.1950 (4) | 1.4236 (6) | 0.058 (2) | |
H64B | 0.6602 | 0.1854 | 1.4614 | 0.070* | |
HB64 | 0.7133 | 0.1825 | 1.4466 | 0.070* | |
O64B | 0.6849 (3) | 0.2480 (4) | 1.4184 (5) | 0.088 (2) | |
H64H | 0.7082 | 0.2562 | 1.3961 | 0.114* | |
O44B | 0.74607 (18) | 0.1675 (3) | 1.2873 (3) | 0.0482 (13) | |
C15B | 0.7848 (3) | 0.1958 (4) | 1.3232 (5) | 0.049 (2)* | |
H15B | 0.7757 | 0.2304 | 1.3268 | 0.059* | |
C25B | 0.8226 (3) | 0.1903 (4) | 1.2617 (5) | 0.049 (2) | |
H25B | 0.8500 | 0.2092 | 1.2853 | 0.059* | |
O25B | 0.8073 (2) | 0.2109 (3) | 1.1806 (4) | 0.0604 (16) | |
H25H | 0.7806 | 0.2013 | 1.1654 | 0.078* | |
C35B | 0.8374 (3) | 0.1373 (4) | 1.2570 (5) | 0.050 (2)* | |
H35B | 0.8107 | 0.1176 | 1.2331 | 0.060* | |
O35B | 0.8746 (2) | 0.1324 (4) | 1.2047 (4) | 0.0626 (16) | |
H35H | 0.8813 | 0.1032 | 1.2005 | 0.081* | |
C45B | 0.8539 (3) | 0.1187 (4) | 1.3439 (5) | 0.046 (2)* | |
H45B | 0.8837 | 0.1343 | 1.3646 | 0.055* | |
C55B | 0.8171 (3) | 0.1284 (4) | 1.4058 (6) | 0.055 (2) | |
H55B | 0.7900 | 0.1073 | 1.3900 | 0.066* | |
O55B | 0.8019 (2) | 0.1786 (3) | 1.4034 (4) | 0.0565 (15) | |
C65B | 0.8345 (5) | 0.1186 (6) | 1.4981 (7) | 0.083 (3) | |
H65B | 0.8096 | 0.1248 | 1.5335 | 0.100* | |
HB65 | 0.8438 | 0.0844 | 1.5050 | 0.100* | |
O65B | 0.8720 (4) | 0.1484 (5) | 1.5227 (6) | 0.115 (3) | |
H65H | 0.8951 | 0.1386 | 1.5012 | 0.150* | |
O45B | 0.85984 (18) | 0.0664 (3) | 1.3387 (4) | 0.0485 (14) | |
C16B | 0.9026 (3) | 0.0459 (4) | 1.3733 (6) | 0.051 (2) | |
H16B | 0.9245 | 0.0725 | 1.3906 | 0.061* | |
C26B | 0.9218 (3) | 0.0160 (4) | 1.3029 (6) | 0.058 (2) | |
H26B | 0.9514 | 0.0012 | 1.3263 | 0.070* | |
O26B | 0.9308 (2) | 0.0458 (4) | 1.2355 (5) | 0.0688 (17) | |
H26H | 0.9159 | 0.0359 | 1.1919 | 0.089* | |
C36B | 0.8887 (3) | −0.0244 (4) | 1.2774 (5) | 0.046 (2) | |
H36B | 0.8594 | −0.0101 | 1.2512 | 0.056* | |
O36B | 0.9079 (2) | −0.0550 (4) | 1.2164 (5) | 0.0687 (18) | |
H36H | 0.8873 | −0.0726 | 1.1930 | 0.089* | |
C46B | 0.8780 (3) | −0.0546 (4) | 1.3545 (6) | 0.052 (2) | |
H46B | 0.9051 | −0.0750 | 1.3740 | 0.062* | |
C56B | 0.8646 (3) | −0.0239 (4) | 1.4257 (6) | 0.054 (2) | |
H56B | 0.8336 | −0.0099 | 1.4085 | 0.064* | |
O56B | 0.8967 (2) | 0.0162 (4) | 1.4445 (4) | 0.0566 (15) | |
C66B | 0.8617 (4) | −0.0525 (5) | 1.5069 (7) | 0.075 (3) | |
O66B | 0.8532 (8) | −0.0239 (8) | 1.5764 (13) | 0.088 (6)* | 0.50 |
O76B | 0.8980 (10) | −0.0707 (11) | 1.5400 (17) | 0.065 (6)* | 0.25 |
O86B | 0.8349 (18) | −0.0197 (17) | 1.561 (3) | 0.099 (14)* | 0.25 |
O46B | 0.83831 (19) | −0.0861 (3) | 1.3256 (4) | 0.0529 (15) | |
O1A_1 | 0.746 (3) | 0.033 (3) | 0.617 (3) | 0.21 (3)* | 0.236 (15) |
C1A_1 | 0.7811 (17) | 0.0406 (14) | 0.688 (2) | 0.135 (19)* | 0.236 (15) |
H1A_1 | 0.7785 | 0.0739 | 0.7092 | 0.163* | 0.236 (15) |
H1B_1 | 0.8120 | 0.0370 | 0.6694 | 0.163* | 0.236 (15) |
C2A_1 | 0.777 (2) | 0.0047 (13) | 0.7625 (18) | 0.111 (16)* | 0.236 (15) |
H2A_1 | 0.7573 | −0.0230 | 0.7427 | 0.134* | 0.236 (15) |
H2B_1 | 0.8075 | −0.0078 | 0.7829 | 0.134* | 0.236 (15) |
C3A_1 | 0.7551 (18) | 0.0307 (18) | 0.835 (2) | 0.094 (14)* | 0.236 (15) |
H3A_1 | 0.7215 | 0.0328 | 0.8220 | 0.113* | 0.236 (15) |
H3B_1 | 0.7674 | 0.0638 | 0.8418 | 0.113* | 0.236 (15) |
C4A_1 | 0.766 (3) | 0.0023 (16) | 0.9192 (18) | 0.115 (15)* | 0.236 (15) |
H4A_1 | 0.7993 | −0.0065 | 0.9260 | 0.138* | 0.236 (15) |
H4B_1 | 0.7482 | −0.0278 | 0.9175 | 0.138* | 0.236 (15) |
C5A_1 | 0.755 (2) | 0.0339 (13) | 0.995 (2) | 0.131 (16)* | 0.236 (15) |
H5A_1 | 0.7771 | 0.0608 | 1.0032 | 0.158* | 0.236 (15) |
H5B_1 | 0.7238 | 0.0478 | 0.9832 | 0.158* | 0.236 (15) |
C6A_1 | 0.757 (3) | 0.003 (2) | 1.076 (2) | 0.148 (17)* | 0.236 (15) |
H6A_1 | 0.7893 | 0.0003 | 1.1014 | 0.178* | 0.236 (15) |
H6B_1 | 0.7459 | −0.0303 | 1.0623 | 0.178* | 0.236 (15) |
C7A_1 | 0.7269 (18) | 0.026 (2) | 1.1407 (18) | 0.113 (15)* | 0.236 (15) |
H7A_1 | 0.6943 | 0.0178 | 1.1251 | 0.136* | 0.236 (15) |
H7B_1 | 0.7301 | 0.0614 | 1.1394 | 0.136* | 0.236 (15) |
C8A_1 | 0.7422 (14) | 0.0069 (17) | 1.2309 (17) | 0.082 (12)* | 0.236 (15) |
H8A_1 | 0.7744 | 0.0161 | 1.2473 | 0.098* | 0.236 (15) |
H8B_1 | 0.7402 | −0.0287 | 1.2316 | 0.098* | 0.236 (15) |
C9A_1 | 0.7106 (14) | 0.0285 (18) | 1.2946 (17) | 0.086 (13)* | 0.236 (15) |
H9A_1 | 0.7135 | 0.0641 | 1.2954 | 0.104* | 0.236 (15) |
H9B_1 | 0.6782 | 0.0202 | 1.2770 | 0.104* | 0.236 (15) |
C10A_1 | 0.7248 (15) | 0.0081 (14) | 1.3842 (16) | 0.067 (11)* | 0.236 (15) |
H10A_1 | 0.7586 | 0.0084 | 1.3958 | 0.080* | 0.236 (15) |
H10B_1 | 0.7142 | −0.0257 | 1.3873 | 0.080* | 0.236 (15) |
C11A_1 | 0.703 (2) | 0.039 (3) | 1.4513 (19) | 0.15 (3)* | 0.236 (15) |
H11A_1 | 0.6695 | 0.0370 | 1.4422 | 0.192* | 0.236 (15) |
H11B_1 | 0.7124 | 0.0729 | 1.4465 | 0.192* | 0.236 (15) |
H11C_1 | 0.7136 | 0.0272 | 1.5069 | 0.192* | 0.236 (15) |
O1B_1 | 0.7035 (13) | 0.0174 (18) | 1.4037 (17) | 0.097 (13)* | 0.267 (16) |
C1B_1 | 0.7323 (10) | 0.0181 (19) | 1.334 (2) | 0.104 (14)* | 0.267 (16) |
H1C_1 | 0.7545 | −0.0088 | 1.3408 | 0.125* | 0.267 (16) |
H1D_1 | 0.7500 | 0.0485 | 1.3359 | 0.125* | 0.267 (16) |
C2B_1 | 0.7045 (12) | 0.014 (2) | 1.2455 (17) | 0.105 (13)* | 0.267 (16) |
H2C_1 | 0.6783 | −0.0085 | 1.2486 | 0.126* | 0.267 (16) |
H2D_1 | 0.6922 | 0.0456 | 1.2275 | 0.126* | 0.267 (16) |
C3B_1 | 0.736 (2) | −0.0058 (15) | 1.180 (2) | 0.145 (16)* | 0.267 (16) |
H3C_1 | 0.7649 | −0.0187 | 1.2095 | 0.173* | 0.267 (16) |
H3D_1 | 0.7204 | −0.0325 | 1.1480 | 0.173* | 0.267 (16) |
C4B_1 | 0.748 (2) | 0.0355 (15) | 1.119 (2) | 0.154 (17)* | 0.267 (16) |
H4C_1 | 0.7652 | 0.0612 | 1.1509 | 0.185* | 0.267 (16) |
H4D_1 | 0.7189 | 0.0497 | 1.0924 | 0.185* | 0.267 (16) |
C5B_1 | 0.7768 (14) | 0.015 (3) | 1.0506 (17) | 0.151 (17)* | 0.267 (16) |
H5C_1 | 0.7884 | −0.0173 | 1.0668 | 0.182* | 0.267 (16) |
H5D_1 | 0.8036 | 0.0364 | 1.0457 | 0.182* | 0.267 (16) |
C6B_1 | 0.7469 (14) | 0.012 (2) | 0.9643 (18) | 0.102 (13)* | 0.267 (16) |
H6C_1 | 0.7205 | 0.0347 | 0.9642 | 0.123* | 0.267 (16) |
H6D_1 | 0.7347 | −0.0207 | 0.9553 | 0.123* | 0.267 (16) |
C7B_1 | 0.7763 (15) | 0.0263 (19) | 0.8918 (16) | 0.103 (13)* | 0.267 (16) |
H7C_1 | 0.7798 | 0.0617 | 0.8898 | 0.124* | 0.267 (16) |
H7D_1 | 0.8072 | 0.0118 | 0.9024 | 0.124* | 0.267 (16) |
C8B_1 | 0.7525 (14) | 0.008 (2) | 0.8061 (16) | 0.097 (13)* | 0.267 (16) |
H8C_1 | 0.7501 | −0.0278 | 0.8074 | 0.117* | 0.267 (16) |
H8D_1 | 0.7211 | 0.0211 | 0.7967 | 0.117* | 0.267 (16) |
C9B_1 | 0.7808 (14) | 0.0234 (19) | 0.7332 (16) | 0.066 (14)* | 0.267 (16) |
H9C_1 | 0.8129 | 0.0125 | 0.7451 | 0.079* | 0.267 (16) |
H9D_1 | 0.7808 | 0.0589 | 0.7287 | 0.079* | 0.267 (16) |
C10B_1 | 0.759 (2) | 0.0009 (17) | 0.6486 (17) | 0.146 (19)* | 0.267 (16) |
H10C_1 | 0.7715 | −0.0321 | 0.6429 | 0.175* | 0.267 (16) |
H10D_1 | 0.7257 | −0.0013 | 0.6485 | 0.175* | 0.267 (16) |
C11B_1 | 0.771 (3) | 0.033 (3) | 0.5734 (18) | 0.20 (4)* | 0.267 (16) |
H11D_1 | 0.7506 | 0.0246 | 0.5239 | 0.263* | 0.267 (16) |
H11E_1 | 0.8031 | 0.0264 | 0.5623 | 0.263* | 0.267 (16) |
H11F_1 | 0.7680 | 0.0668 | 0.5869 | 0.263* | 0.267 (16) |
O1C_1 | 0.744 (3) | −0.031 (2) | 1.505 (5) | 0.17 (3)* | 0.195 (14) |
C1C_1 | 0.735 (2) | 0.0205 (18) | 1.484 (3) | 0.098 (17)* | 0.195 (14) |
H1E_1 | 0.7642 | 0.0374 | 1.4825 | 0.117* | 0.195 (14) |
H1F_1 | 0.7190 | 0.0352 | 1.5298 | 0.117* | 0.195 (14) |
C2C_1 | 0.704 (2) | 0.029 (3) | 1.400 (2) | 0.094 (19)* | 0.195 (14) |
H2E_1 | 0.7001 | 0.0638 | 1.3898 | 0.113* | 0.195 (14) |
H2F_1 | 0.6736 | 0.0143 | 1.4026 | 0.113* | 0.195 (14) |
C3C_1 | 0.728 (3) | 0.006 (2) | 1.326 (2) | 0.091 (14)* | 0.195 (14) |
H3E_1 | 0.7164 | −0.0278 | 1.3169 | 0.109* | 0.195 (14) |
H3F_1 | 0.7612 | 0.0046 | 1.3402 | 0.109* | 0.195 (14) |
C4C_1 | 0.716 (2) | 0.0357 (19) | 1.244 (2) | 0.101 (15)* | 0.195 (14) |
H4E_1 | 0.6827 | 0.0335 | 1.2261 | 0.121* | 0.195 (14) |
H4F_1 | 0.7237 | 0.0700 | 1.2549 | 0.121* | 0.195 (14) |
C5C_1 | 0.7438 (15) | 0.016 (2) | 1.173 (2) | 0.087 (14)* | 0.195 (14) |
H5E_1 | 0.7662 | 0.0408 | 1.1591 | 0.105* | 0.195 (14) |
H5F_1 | 0.7610 | −0.0131 | 1.1925 | 0.105* | 0.195 (14) |
C6C_1 | 0.7106 (16) | 0.004 (3) | 1.093 (2) | 0.144 (18)* | 0.195 (14) |
H6E_1 | 0.6953 | 0.0336 | 1.0711 | 0.173* | 0.195 (14) |
H6F_1 | 0.6866 | −0.0188 | 1.1081 | 0.173* | 0.195 (14) |
C7C_1 | 0.738 (3) | −0.0196 (18) | 1.025 (2) | 0.136 (17)* | 0.195 (14) |
H7E_1 | 0.7665 | −0.0341 | 1.0512 | 0.163* | 0.195 (14) |
H7F_1 | 0.7192 | −0.0455 | 0.9959 | 0.163* | 0.195 (14) |
C8C_1 | 0.750 (3) | 0.0195 (14) | 0.960 (3) | 0.103 (15)* | 0.195 (14) |
H8E_1 | 0.7749 | 0.0401 | 0.9846 | 0.123* | 0.195 (14) |
H8F_1 | 0.7225 | 0.0402 | 0.9450 | 0.123* | 0.195 (14) |
C9C_1 | 0.764 (3) | −0.0053 (13) | 0.879 (2) | 0.103 (15)* | 0.195 (14) |
H9E_1 | 0.7901 | −0.0276 | 0.8942 | 0.123* | 0.195 (14) |
H9F_1 | 0.7382 | −0.0244 | 0.8523 | 0.123* | 0.195 (14) |
C10C_1 | 0.779 (2) | 0.0336 (19) | 0.816 (2) | 0.100 (15)* | 0.195 (14) |
H10E_1 | 0.7601 | 0.0630 | 0.8204 | 0.120* | 0.195 (14) |
H10F_1 | 0.8114 | 0.0422 | 0.8310 | 0.120* | 0.195 (14) |
C11C_1 | 0.772 (2) | 0.014 (2) | 0.725 (2) | 0.047 (14)* | 0.195 (14) |
H11I_1 | 0.7817 | 0.0383 | 0.6867 | 0.071* | 0.195 (14) |
H11J_1 | 0.7397 | 0.0059 | 0.7100 | 0.071* | 0.195 (14) |
H11K_1 | 0.7908 | −0.0153 | 0.7209 | 0.071* | 0.195 (14) |
OW1_2 | 0.5886 (6) | −0.2206 (7) | 1.0044 (11) | 0.092 (4)* | 0.50 |
OW2_2 | 0.4971 (8) | −0.1804 (10) | 0.7733 (15) | 0.131 (7)* | 0.50 |
OW6_2 | 0.9260 (10) | 0.2677 (11) | 1.6182 (17) | 0.147 (8)* | 0.50 |
OW8_2 | 0.6013 (7) | 0.2445 (8) | 0.6004 (13) | 0.109 (5)* | 0.50 |
OW9_2 | 0.997 (2) | −0.291 (2) | 1.324 (4) | 0.155 (18)* | 0.25 |
OW12_2 | 0.919 (3) | −0.171 (3) | 1.527 (5) | 0.20 (3)* | 0.25 |
OW13_2 | 0.0948 (16) | 0.3044 (17) | 0.497 (3) | 0.120 (12)* | 0.25 |
OW16_2 | 1.0474 (11) | 0.0785 (13) | 1.420 (2) | 0.115 (9)* | 0.33 |
OW17_2 | 0.9259 (12) | 0.2877 (13) | 1.303 (2) | 0.117 (9)* | 0.33 |
OW18_2 | 0.9535 (18) | −0.213 (2) | 0.762 (3) | 0.134 (14)* | 0.25 |
OW19_2 | 0.5535 (11) | 0.1616 (13) | 0.534 (2) | 0.120 (9)* | 0.33 |
OW21_2 | 1.0000 | 0.054 (5) | 1.5000 | 0.20 (4)* | 0.24 |
OW22_2 | 1.0005 (6) | 0.1160 (8) | 1.2856 (11) | 0.096 (5)* | 0.50 |
OW3_2 | 0.8938 (11) | 0.2512 (12) | 1.1523 (16) | 0.126 (9)* | 0.50 |
OW4_2 | 0.6059 (6) | 0.2642 (7) | 0.9924 (10) | 0.054 (4)* | 0.33 |
OW5_2 | 0.5308 (9) | −0.0524 (11) | 1.5584 (16) | 0.142 (8)* | 0.50 |
OW10_2 | 0.9830 (14) | −0.1627 (16) | 1.108 (3) | 0.106 (10)* | 0.25 |
OW11_2 | 0.8827 (7) | −0.2288 (8) | 1.1208 (12) | 0.063 (5)* | 0.33 |
OW14_2 | 0.5238 (8) | −0.1452 (8) | 0.9303 (11) | 0.091 (5)* | 0.50 |
OW15_2 | 0.8452 (7) | 0.2388 (9) | 1.5698 (13) | 0.114 (6)* | 0.50 |
OW20_2 | 0.9655 (8) | 0.1879 (11) | 1.1496 (18) | 0.093 (7)* | 0.38 |
OW23_2 | 1.0408 (9) | 0.2406 (10) | 1.1436 (15) | 0.131 (7)* | 0.50 |
OW25_2 | 0.5084 (5) | 0.1647 (7) | 0.9373 (8) | 0.088 (4)* | 0.50 |
O3W_2 | 0.8788 (13) | 0.2689 (14) | 1.148 (2) | 0.147 (11)* | 0.50 |
O4W_2 | 0.5717 (10) | 0.2673 (11) | 1.0300 (18) | 0.099 (7)* | 0.33 |
O5W_2 | 0.5000 | −0.0295 (14) | 1.5000 | 0.130 (10)* | 0.50 |
O10W_2 | 0.9796 (9) | −0.1384 (11) | 1.1630 (17) | 0.093 (7)* | 0.33 |
O11W_2 | 0.9327 (16) | −0.2343 (18) | 1.268 (3) | 0.124 (13)* | 0.25 |
O14W_2 | 0.5080 (16) | −0.134 (2) | 0.9305 (15) | 0.20 (2)* | 0.50 |
O15W_2 | 0.8399 (6) | 0.2608 (7) | 1.5014 (10) | 0.086 (4)* | 0.50 |
O20W_2 | 0.9708 (12) | 0.1695 (16) | 1.180 (3) | 0.130 (11)* | 0.37 |
O23W_2 | 1.0234 (18) | 0.240 (2) | 1.063 (2) | 0.16 (2)* | 0.25 |
O25W_2 | 0.5148 (8) | 0.1947 (9) | 0.8882 (14) | 0.120 (6)* | 0.50 |
O10Y_2 | 0.9961 (12) | −0.0997 (13) | 1.319 (2) | 0.091 (9)* | 0.25 |
O11Y_2 | 0.9088 (11) | −0.2287 (13) | 1.188 (2) | 0.086 (8)* | 0.25 |
O10Z_2 | 0.990 (2) | −0.112 (3) | 1.261 (4) | 0.116 (18)* | 0.17 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O21A | 0.053 (4) | 0.044 (3) | 0.071 (4) | 0.000 (3) | 0.003 (3) | 0.005 (3) |
C31A | 0.044 (5) | 0.043 (5) | 0.068 (6) | 0.002 (4) | −0.011 (4) | −0.002 (4) |
O31A | 0.055 (4) | 0.086 (5) | 0.062 (4) | −0.008 (3) | −0.001 (3) | 0.004 (3) |
C51A | 0.049 (5) | 0.032 (4) | 0.078 (6) | −0.004 (4) | 0.016 (4) | −0.001 (4) |
O51A | 0.055 (3) | 0.044 (3) | 0.054 (3) | 0.002 (3) | 0.011 (2) | −0.007 (3) |
C61A | 0.058 (6) | 0.058 (6) | 0.091 (8) | 0.002 (5) | 0.013 (5) | 0.002 (5) |
O61A | 0.083 (5) | 0.083 (6) | 0.102 (6) | 0.018 (4) | 0.028 (4) | −0.012 (4) |
O41A | 0.036 (3) | 0.048 (3) | 0.078 (4) | −0.005 (3) | 0.006 (3) | −0.013 (3) |
C12A | 0.025 (5) | 0.057 (6) | 0.107 (8) | 0.010 (4) | 0.017 (5) | −0.008 (6) |
C22A | 0.029 (4) | 0.071 (7) | 0.085 (7) | −0.005 (4) | 0.004 (4) | 0.000 (5) |
O22A | 0.059 (4) | 0.082 (5) | 0.083 (5) | −0.015 (4) | 0.001 (3) | 0.001 (4) |
C32A | 0.031 (4) | 0.065 (6) | 0.053 (6) | −0.008 (4) | 0.003 (4) | −0.013 (4) |
O32A | 0.068 (4) | 0.072 (5) | 0.069 (5) | −0.022 (4) | 0.004 (3) | 0.001 (3) |
C42A | 0.031 (4) | 0.064 (6) | 0.055 (6) | −0.002 (4) | 0.006 (4) | −0.010 (4) |
C52A | 0.035 (5) | 0.064 (6) | 0.073 (7) | −0.012 (4) | 0.015 (4) | −0.010 (5) |
O52A | 0.055 (4) | 0.066 (5) | 0.096 (5) | −0.001 (3) | 0.025 (3) | −0.022 (4) |
C62A | 0.100 (10) | 0.134 (11) | 0.046 (7) | −0.017 (8) | 0.007 (6) | −0.029 (6) |
O42A | 0.025 (3) | 0.063 (4) | 0.067 (4) | −0.006 (3) | 0.003 (2) | −0.011 (3) |
O23A | 0.048 (3) | 0.070 (4) | 0.070 (4) | −0.005 (3) | 0.006 (3) | −0.004 (3) |
O33A | 0.080 (4) | 0.064 (4) | 0.063 (4) | 0.008 (4) | 0.006 (3) | −0.005 (3) |
C53A | 0.044 (5) | 0.068 (6) | 0.061 (6) | 0.005 (4) | 0.017 (4) | −0.001 (4) |
O53A | 0.047 (4) | 0.081 (4) | 0.063 (4) | −0.004 (3) | 0.016 (3) | 0.004 (3) |
C63A | 0.111 (10) | 0.117 (11) | 0.059 (8) | 0.030 (8) | 0.031 (6) | 0.001 (6) |
O43A | 0.036 (3) | 0.035 (3) | 0.066 (4) | −0.008 (2) | −0.001 (2) | −0.002 (2) |
C14A | 0.056 (5) | 0.025 (4) | 0.072 (7) | −0.011 (4) | −0.005 (4) | 0.009 (4) |
C24A | 0.056 (5) | 0.029 (4) | 0.069 (6) | 0.001 (4) | −0.003 (4) | 0.000 (4) |
O24A | 0.055 (4) | 0.053 (4) | 0.058 (4) | 0.004 (3) | −0.002 (3) | −0.002 (3) |
O34A | 0.043 (3) | 0.072 (4) | 0.055 (4) | −0.006 (3) | 0.013 (3) | −0.009 (3) |
C54A | 0.052 (5) | 0.036 (5) | 0.050 (5) | −0.007 (4) | 0.000 (4) | 0.002 (3) |
O54A | 0.055 (3) | 0.046 (3) | 0.057 (4) | −0.008 (3) | 0.012 (3) | 0.009 (2) |
C64A | 0.071 (6) | 0.055 (6) | 0.062 (7) | −0.012 (5) | 0.022 (4) | −0.007 (4) |
O64A | 0.074 (4) | 0.060 (4) | 0.073 (4) | 0.002 (4) | 0.005 (3) | 0.014 (3) |
O44A | 0.040 (3) | 0.032 (3) | 0.058 (3) | 0.002 (2) | 0.004 (2) | 0.007 (2) |
C15A | 0.048 (5) | 0.038 (5) | 0.049 (5) | 0.004 (4) | −0.002 (4) | −0.005 (4) |
C25A | 0.033 (4) | 0.070 (6) | 0.048 (5) | 0.007 (4) | 0.000 (4) | −0.012 (4) |
O25A | 0.047 (3) | 0.063 (4) | 0.070 (4) | 0.000 (3) | 0.006 (3) | −0.009 (3) |
C35A | 0.023 (4) | 0.047 (5) | 0.061 (6) | −0.002 (4) | 0.007 (3) | 0.001 (4) |
O35A | 0.045 (3) | 0.058 (4) | 0.070 (4) | −0.015 (3) | 0.013 (3) | −0.005 (3) |
C45A | 0.035 (4) | 0.041 (5) | 0.060 (6) | 0.006 (4) | 0.002 (4) | −0.001 (4) |
C55A | 0.050 (5) | 0.049 (6) | 0.058 (6) | 0.007 (4) | 0.007 (4) | 0.008 (4) |
O55A | 0.057 (4) | 0.049 (4) | 0.058 (4) | 0.004 (3) | −0.004 (3) | 0.002 (3) |
C65A | 0.065 (7) | 0.060 (6) | 0.081 (7) | 0.009 (5) | 0.019 (5) | −0.003 (5) |
O65A | 0.081 (5) | 0.130 (7) | 0.073 (5) | 0.008 (5) | −0.017 (4) | −0.028 (5) |
O45A | 0.037 (3) | 0.040 (3) | 0.067 (4) | 0.005 (3) | 0.001 (2) | 0.006 (3) |
C26A | 0.040 (5) | 0.049 (5) | 0.072 (6) | 0.001 (4) | 0.012 (4) | −0.002 (4) |
O26A | 0.047 (4) | 0.053 (4) | 0.089 (5) | 0.012 (3) | 0.013 (3) | 0.017 (3) |
O36A | 0.061 (4) | 0.060 (4) | 0.077 (5) | 0.010 (3) | 0.020 (3) | 0.021 (3) |
C46A | 0.055 (6) | 0.034 (5) | 0.061 (6) | −0.007 (4) | 0.008 (4) | −0.008 (4) |
C56A | 0.047 (5) | 0.057 (6) | 0.067 (6) | 0.007 (4) | 0.010 (4) | −0.010 (4) |
O56A | 0.057 (4) | 0.059 (4) | 0.063 (4) | 0.009 (3) | −0.012 (3) | −0.003 (3) |
C66A | 0.090 (8) | 0.122 (11) | 0.057 (7) | 0.029 (8) | 0.007 (6) | −0.011 (6) |
O46A | 0.034 (3) | 0.030 (3) | 0.062 (4) | 0.004 (2) | −0.002 (2) | −0.002 (2) |
C11B | 0.056 (6) | 0.038 (5) | 0.078 (7) | 0.004 (4) | −0.006 (5) | 0.002 (5) |
C21B | 0.060 (6) | 0.033 (5) | 0.084 (7) | 0.003 (4) | 0.020 (5) | −0.008 (4) |
O21B | 0.062 (4) | 0.064 (4) | 0.067 (4) | −0.009 (3) | 0.016 (3) | −0.016 (3) |
O31B | 0.068 (4) | 0.050 (3) | 0.068 (4) | −0.013 (3) | 0.002 (3) | −0.015 (3) |
C51B | 0.046 (5) | 0.036 (5) | 0.079 (6) | 0.009 (4) | 0.008 (4) | −0.005 (4) |
O51B | 0.041 (3) | 0.057 (4) | 0.059 (4) | 0.007 (3) | −0.001 (3) | 0.005 (3) |
C61B | 0.050 (5) | 0.048 (6) | 0.093 (7) | 0.015 (4) | 0.000 (5) | −0.012 (5) |
O61B | 0.069 (4) | 0.047 (4) | 0.090 (5) | 0.013 (3) | 0.023 (3) | 0.011 (3) |
O41B | 0.051 (4) | 0.031 (3) | 0.076 (4) | 0.005 (3) | −0.003 (3) | 0.014 (3) |
C12B | 0.049 (5) | 0.033 (4) | 0.079 (7) | 0.003 (4) | 0.004 (4) | 0.011 (4) |
C22B | 0.058 (6) | 0.048 (6) | 0.084 (8) | −0.002 (5) | 0.006 (5) | 0.001 (5) |
O22B | 0.065 (4) | 0.045 (4) | 0.090 (5) | 0.004 (3) | −0.012 (3) | −0.007 (3) |
C32B | 0.043 (5) | 0.046 (5) | 0.063 (6) | 0.005 (4) | 0.001 (4) | 0.019 (4) |
O32B | 0.066 (4) | 0.069 (4) | 0.068 (4) | 0.015 (3) | −0.011 (3) | 0.012 (3) |
C52B | 0.052 (5) | 0.057 (6) | 0.058 (6) | 0.004 (4) | 0.006 (4) | 0.014 (4) |
O52B | 0.067 (4) | 0.056 (4) | 0.080 (5) | 0.007 (3) | 0.016 (3) | 0.027 (3) |
C62B | 0.090 (9) | 0.133 (12) | 0.066 (8) | 0.031 (8) | 0.012 (6) | 0.026 (7) |
O42B | 0.022 (3) | 0.048 (3) | 0.071 (4) | 0.006 (2) | 0.003 (2) | 0.016 (3) |
O23B | 0.039 (3) | 0.045 (3) | 0.072 (4) | −0.001 (3) | 0.004 (3) | −0.001 (3) |
C33B | 0.041 (4) | 0.047 (5) | 0.055 (6) | −0.001 (4) | 0.006 (4) | 0.008 (4) |
O33B | 0.072 (4) | 0.047 (4) | 0.069 (4) | 0.009 (3) | 0.008 (3) | 0.010 (3) |
C53B | 0.035 (4) | 0.057 (6) | 0.062 (6) | −0.006 (4) | 0.002 (4) | 0.006 (4) |
O53B | 0.038 (3) | 0.062 (4) | 0.062 (4) | 0.003 (3) | 0.008 (2) | 0.009 (3) |
C63B | 0.064 (6) | 0.083 (7) | 0.063 (7) | −0.007 (6) | 0.012 (4) | 0.005 (5) |
O63B | 0.087 (5) | 0.086 (6) | 0.106 (6) | 0.018 (5) | 0.018 (4) | −0.022 (4) |
O43B | 0.032 (3) | 0.047 (3) | 0.071 (4) | −0.001 (3) | 0.004 (2) | −0.004 (3) |
C14B | 0.044 (5) | 0.040 (5) | 0.071 (6) | 0.006 (4) | −0.010 (4) | −0.006 (4) |
C24B | 0.063 (6) | 0.038 (5) | 0.050 (6) | −0.007 (4) | −0.010 (4) | 0.003 (4) |
O24B | 0.067 (4) | 0.049 (4) | 0.059 (4) | −0.012 (3) | −0.005 (3) | 0.002 (3) |
O34B | 0.063 (4) | 0.064 (4) | 0.051 (4) | −0.024 (3) | 0.007 (3) | 0.005 (3) |
C54B | 0.051 (5) | 0.049 (5) | 0.048 (5) | −0.001 (4) | −0.003 (4) | −0.006 (4) |
O54B | 0.054 (4) | 0.054 (4) | 0.058 (4) | 0.005 (3) | −0.003 (3) | −0.013 (3) |
C64B | 0.063 (6) | 0.068 (7) | 0.046 (6) | 0.003 (5) | 0.014 (4) | 0.004 (4) |
O64B | 0.119 (6) | 0.066 (5) | 0.077 (5) | −0.013 (4) | 0.001 (4) | −0.020 (4) |
O44B | 0.043 (3) | 0.039 (3) | 0.061 (4) | 0.002 (3) | −0.001 (2) | −0.011 (3) |
C25B | 0.050 (5) | 0.044 (5) | 0.051 (6) | −0.004 (4) | −0.002 (4) | 0.000 (4) |
O25B | 0.057 (4) | 0.052 (4) | 0.070 (4) | −0.006 (3) | −0.001 (3) | 0.009 (3) |
O35B | 0.065 (4) | 0.057 (4) | 0.068 (4) | 0.011 (3) | 0.016 (3) | 0.003 (3) |
C55B | 0.057 (5) | 0.048 (6) | 0.059 (6) | −0.005 (4) | 0.000 (4) | 0.006 (4) |
O55B | 0.067 (4) | 0.042 (3) | 0.059 (4) | 0.005 (3) | 0.002 (3) | −0.017 (3) |
C65B | 0.103 (9) | 0.081 (8) | 0.069 (7) | 0.018 (7) | 0.025 (6) | 0.001 (6) |
O65B | 0.121 (7) | 0.151 (9) | 0.069 (6) | 0.002 (7) | −0.013 (5) | −0.008 (5) |
O45B | 0.039 (3) | 0.040 (3) | 0.065 (4) | 0.001 (2) | −0.003 (2) | −0.006 (3) |
C16B | 0.037 (5) | 0.050 (5) | 0.061 (6) | 0.002 (4) | −0.013 (4) | −0.004 (4) |
C26B | 0.047 (5) | 0.050 (5) | 0.076 (7) | 0.002 (4) | −0.002 (4) | −0.013 (5) |
O26B | 0.064 (4) | 0.060 (4) | 0.083 (5) | −0.015 (3) | 0.009 (3) | 0.002 (4) |
C36B | 0.050 (5) | 0.047 (5) | 0.043 (5) | 0.008 (4) | 0.004 (4) | −0.008 (4) |
O36B | 0.075 (4) | 0.056 (4) | 0.077 (5) | −0.002 (3) | 0.019 (4) | −0.014 (3) |
C46B | 0.032 (4) | 0.052 (5) | 0.070 (6) | 0.000 (4) | −0.007 (4) | −0.013 (5) |
C56B | 0.049 (5) | 0.057 (5) | 0.054 (6) | 0.002 (5) | −0.001 (4) | −0.005 (4) |
O56B | 0.056 (3) | 0.051 (3) | 0.058 (4) | −0.001 (3) | −0.017 (3) | 0.000 (3) |
C66B | 0.097 (9) | 0.065 (6) | 0.061 (7) | 0.001 (6) | −0.005 (5) | −0.009 (5) |
O46B | 0.048 (3) | 0.042 (4) | 0.066 (4) | 0.004 (3) | −0.009 (3) | −0.002 (3) |
C11A—O51A | 1.397 (10) | C33B—C43B | 1.547 (13) |
C11A—O46A | 1.410 (10) | C33B—H33B | 0.9800 |
C11A—C21A | 1.492 (13) | O33B—H33H | 0.8200 |
C11A—H11A | 0.9800 | C43B—O43B | 1.417 (10) |
C21A—O21A | 1.449 (11) | C43B—C53B | 1.533 (12) |
C21A—C31A | 1.527 (13) | C43B—H43B | 0.9800 |
C21A—H21A | 0.9800 | C53B—O53B | 1.428 (11) |
O21A—H21O | 0.8200 | C53B—C63B | 1.544 (14) |
C31A—O31A | 1.431 (11) | C53B—H53B | 0.9800 |
C31A—C41A | 1.520 (13) | C63B—O63B | 1.401 (14) |
C31A—H31A | 0.9800 | C63B—H63B | 0.9700 |
O31A—H31O | 0.8200 | C63B—HB63 | 0.9700 |
C41A—O41A | 1.409 (11) | O63B—H63H | 0.8200 |
C41A—C51A | 1.519 (13) | O43B—C14B | 1.428 (11) |
C41A—H41A | 0.9800 | C14B—O54B | 1.433 (11) |
C51A—O51A | 1.443 (11) | C14B—C24B | 1.480 (14) |
C51A—C61A | 1.489 (14) | C14B—H14B | 0.9800 |
C51A—H51A | 0.9800 | C24B—O24B | 1.431 (11) |
C61A—O61A | 1.389 (13) | C24B—C34B | 1.489 (13) |
C61A—H61A | 0.9700 | C24B—H24B | 0.9800 |
C61A—HA61 | 0.9700 | O24B—H24H | 0.8200 |
O61A—H61O | 0.8200 | C34B—O34B | 1.413 (10) |
O41A—C12A | 1.430 (10) | C34B—C44B | 1.483 (12) |
C12A—O52A | 1.441 (13) | C34B—H34B | 0.9800 |
C12A—C22A | 1.503 (15) | O34B—H34H | 0.8200 |
C12A—H12A | 0.9800 | C44B—O44B | 1.446 (10) |
C22A—O22A | 1.423 (13) | C44B—C54B | 1.514 (12) |
C22A—C32A | 1.505 (14) | C44B—H44B | 0.9800 |
C22A—H22A | 0.9800 | C54B—O54B | 1.431 (11) |
O22A—H22O | 0.8200 | C54B—C64B | 1.526 (13) |
C32A—O32A | 1.434 (11) | C54B—H54B | 0.9800 |
C32A—C42A | 1.521 (13) | C64B—O64B | 1.443 (13) |
C32A—H32A | 0.9800 | C64B—H64B | 0.9700 |
O32A—H32O | 0.8200 | C64B—HB64 | 0.9700 |
C42A—O42A | 1.440 (11) | O64B—H64H | 0.8200 |
C42A—C52A | 1.500 (13) | O44B—C15B | 1.423 (11) |
C42A—H42A | 0.9800 | C15B—O55B | 1.395 (11) |
C52A—O52A | 1.440 (13) | C15B—C25B | 1.541 (13) |
C52A—C62A | 1.524 (17) | C15B—H15B | 0.9800 |
C52A—H52A | 0.9800 | C25B—O25B | 1.428 (11) |
C62A—O82A | 1.11 (5) | C25B—C35B | 1.507 (13) |
C62A—O62A | 1.35 (2) | C25B—H25B | 0.9800 |
C62A—O72A | 1.45 (3) | O25B—H25H | 0.8200 |
O42A—C13A | 1.394 (11) | C35B—O35B | 1.423 (11) |
C13A—O53A | 1.415 (11) | C35B—C45B | 1.497 (12) |
C13A—C23A | 1.521 (13) | C35B—H35B | 0.9800 |
C13A—H13A | 0.9800 | O35B—H35H | 0.8200 |
C23A—O23A | 1.432 (11) | C45B—O45B | 1.435 (11) |
C23A—C33A | 1.481 (12) | C45B—C55B | 1.538 (13) |
C23A—H23A | 0.9800 | C45B—H45B | 0.9800 |
O23A—H23O | 0.8200 | C55B—O55B | 1.434 (11) |
C33A—O33A | 1.419 (11) | C55B—C65B | 1.518 (15) |
C33A—C43A | 1.526 (12) | C55B—H55B | 0.9800 |
C33A—H33A | 0.9800 | C65B—O65B | 1.373 (16) |
O33A—H33O | 0.8200 | C65B—H65B | 0.9700 |
C43A—O43A | 1.429 (10) | C65B—HB65 | 0.9700 |
C43A—C53A | 1.523 (13) | O65B—H65H | 0.8200 |
C43A—H43A | 0.9800 | O45B—C16B | 1.407 (10) |
C53A—O53A | 1.419 (11) | C16B—O56B | 1.411 (11) |
C53A—C63A | 1.494 (16) | C16B—C26B | 1.528 (13) |
C53A—H53A | 0.9800 | C16B—H16B | 0.9800 |
C63A—O73A | 1.30 (3) | C26B—O26B | 1.386 (12) |
C63A—O63A | 1.43 (3) | C26B—C36B | 1.481 (13) |
O43A—C14A | 1.411 (10) | C26B—H26B | 0.9800 |
C14A—O54A | 1.418 (11) | O26B—H26H | 0.8200 |
C14A—C24A | 1.512 (14) | C36B—O36B | 1.430 (11) |
C14A—H14A | 0.9800 | C36B—C46B | 1.529 (13) |
C24A—O24A | 1.436 (11) | C36B—H36B | 0.9800 |
C24A—C34A | 1.502 (13) | O36B—H36H | 0.8200 |
C24A—H24A | 0.9800 | C46B—O46B | 1.460 (11) |
O24A—H24O | 0.8200 | C46B—C56B | 1.485 (13) |
C34A—O34A | 1.435 (10) | C46B—H46B | 0.9800 |
C34A—C44A | 1.514 (12) | C56B—O56B | 1.439 (12) |
C34A—H34A | 0.9800 | C56B—C66B | 1.513 (15) |
O34A—H34O | 0.8200 | C56B—H56B | 0.9800 |
C44A—O44A | 1.421 (10) | C66B—O76B | 1.22 (3) |
C44A—C54A | 1.533 (12) | C66B—O66B | 1.39 (2) |
C44A—H44A | 0.9800 | C66B—O86B | 1.51 (5) |
C54A—O54A | 1.415 (10) | O1A_1—C1A_1 | 1.450 (2) |
C54A—C64A | 1.533 (13) | C1A_1—C2A_1 | 1.540 (2) |
C54A—H54A | 0.9800 | C1A_1—H1A_1 | 0.9700 |
C64A—O64A | 1.399 (12) | C1A_1—H1B_1 | 0.9700 |
C64A—H64A | 0.9700 | C2A_1—C3A_1 | 1.540 (2) |
C64A—HA64 | 0.9700 | C2A_1—H2A_1 | 0.9700 |
O64A—H64O | 0.8200 | C2A_1—H2B_1 | 0.9700 |
O44A—C15A | 1.425 (10) | C3A_1—C4A_1 | 1.540 (2) |
C15A—O55A | 1.404 (10) | C3A_1—H3A_1 | 0.9700 |
C15A—C25A | 1.515 (13) | C3A_1—H3B_1 | 0.9700 |
C15A—H15A | 0.9800 | C4A_1—C5A_1 | 1.540 (2) |
C25A—O25A | 1.445 (11) | C4A_1—H4A_1 | 0.9700 |
C25A—C35A | 1.484 (13) | C4A_1—H4B_1 | 0.9700 |
C25A—H25A | 0.9800 | C5A_1—C6A_1 | 1.540 (2) |
O25A—H25O | 0.8200 | C5A_1—H5A_1 | 0.9700 |
C35A—O35A | 1.439 (11) | C5A_1—H5B_1 | 0.9700 |
C35A—C45A | 1.480 (12) | C6A_1—C7A_1 | 1.540 (2) |
C35A—H35A | 0.9800 | C6A_1—H6A_1 | 0.9700 |
O35A—H35O | 0.8200 | C6A_1—H6B_1 | 0.9700 |
C45A—O45A | 1.430 (11) | C7A_1—C8A_1 | 1.540 (2) |
C45A—C55A | 1.518 (13) | C7A_1—H7A_1 | 0.9700 |
C45A—H45A | 0.9800 | C7A_1—H7B_1 | 0.9700 |
C55A—O55A | 1.452 (11) | C8A_1—C9A_1 | 1.540 (2) |
C55A—C65A | 1.518 (14) | C8A_1—H8A_1 | 0.9700 |
C55A—H55A | 0.9800 | C8A_1—H8B_1 | 0.9700 |
C65A—O65A | 1.426 (13) | C9A_1—C10A_1 | 1.540 (2) |
C65A—H65A | 0.9700 | C9A_1—H9A_1 | 0.9700 |
C65A—HA65 | 0.9700 | C9A_1—H9B_1 | 0.9700 |
O65A—H65O | 0.8200 | C10A_1—C11A_1 | 1.540 (2) |
O45A—C16A | 1.412 (11) | C10A_1—H10A_1 | 0.9700 |
C16A—O56A | 1.422 (11) | C10A_1—H10B_1 | 0.9700 |
C16A—C26A | 1.486 (13) | C11A_1—H11A_1 | 0.9600 |
C16A—H16A | 0.9800 | C11A_1—H11B_1 | 0.9600 |
C26A—O26A | 1.423 (11) | C11A_1—H11C_1 | 0.9600 |
C26A—C36A | 1.514 (13) | O1B_1—C1B_1 | 1.450 (2) |
C26A—H26A | 0.9800 | C1B_1—C2B_1 | 1.540 (2) |
O26A—H26O | 0.8200 | C1B_1—H1C_1 | 0.9700 |
C36A—O36A | 1.427 (11) | C1B_1—H1D_1 | 0.9700 |
C36A—C46A | 1.509 (12) | C2B_1—C3B_1 | 1.540 (2) |
C36A—H36A | 0.9800 | C2B_1—H2C_1 | 0.9700 |
O36A—H36O | 0.8200 | C2B_1—H2D_1 | 0.9700 |
C46A—O46A | 1.437 (11) | C3B_1—C4B_1 | 1.540 (2) |
C46A—C56A | 1.513 (14) | C3B_1—H3C_1 | 0.9700 |
C46A—H46A | 0.9800 | C3B_1—H3D_1 | 0.9700 |
C56A—O56A | 1.441 (11) | C4B_1—C5B_1 | 1.540 (2) |
C56A—C66A | 1.572 (15) | C4B_1—H4C_1 | 0.9700 |
C56A—H56A | 0.9800 | C4B_1—H4D_1 | 0.9700 |
C66A—O76A | 1.28 (7) | C5B_1—C6B_1 | 1.540 (2) |
C66A—O66A | 1.59 (3) | C5B_1—H5C_1 | 0.9700 |
C66A—O86A | 1.66 (3) | C5B_1—H5D_1 | 0.9700 |
C11B—O46B | 1.414 (11) | C6B_1—C7B_1 | 1.540 (2) |
C11B—O51B | 1.435 (12) | C6B_1—H6C_1 | 0.9700 |
C11B—C21B | 1.490 (14) | C6B_1—H6D_1 | 0.9700 |
C11B—H11B | 0.9800 | C7B_1—C8B_1 | 1.540 (2) |
C21B—O21B | 1.406 (12) | C7B_1—H7C_1 | 0.9700 |
C21B—C31B | 1.536 (13) | C7B_1—H7D_1 | 0.9700 |
C21B—H21B | 0.9800 | C8B_1—C9B_1 | 1.540 (2) |
O21B—H21H | 0.8200 | C8B_1—H8C_1 | 0.9700 |
C31B—O31B | 1.378 (11) | C8B_1—H8D_1 | 0.9700 |
C31B—C41B | 1.533 (12) | C9B_1—C10B_1 | 1.540 (2) |
C31B—H31B | 0.9800 | C9B_1—H9C_1 | 0.9700 |
O31B—H31H | 0.8200 | C9B_1—H9D_1 | 0.9700 |
C41B—O41B | 1.430 (10) | C10B_1—C11B_1 | 1.540 (2) |
C41B—C51B | 1.553 (13) | C10B_1—H10C_1 | 0.9700 |
C41B—H41B | 0.9800 | C10B_1—H10D_1 | 0.9700 |
C51B—O51B | 1.440 (10) | C11B_1—H11D_1 | 0.9600 |
C51B—C61B | 1.459 (14) | C11B_1—H11E_1 | 0.9600 |
C51B—H51B | 0.9800 | C11B_1—H11F_1 | 0.9600 |
C61B—O61B | 1.433 (12) | O1C_1—C1C_1 | 1.450 (2) |
C61B—H61B | 0.9700 | C1C_1—C2C_1 | 1.540 (2) |
C61B—HB61 | 0.9700 | C1C_1—H1E_1 | 0.9700 |
O61B—H61H | 0.8200 | C1C_1—H1F_1 | 0.9700 |
O41B—C12B | 1.393 (11) | C2C_1—C3C_1 | 1.540 (2) |
C12B—O52B | 1.398 (12) | C2C_1—H2E_1 | 0.9700 |
C12B—C22B | 1.482 (14) | C2C_1—H2F_1 | 0.9700 |
C12B—H12B | 0.9800 | C3C_1—C4C_1 | 1.540 (2) |
C22B—O22B | 1.439 (13) | C3C_1—H3E_1 | 0.9700 |
C22B—C32B | 1.517 (14) | C3C_1—H3F_1 | 0.9700 |
C22B—H22B | 0.9800 | C4C_1—C5C_1 | 1.540 (2) |
O22B—H22H | 0.8200 | C4C_1—H4E_1 | 0.9700 |
C32B—O32B | 1.427 (11) | C4C_1—H4F_1 | 0.9700 |
C32B—C42B | 1.510 (13) | C5C_1—C6C_1 | 1.540 (2) |
C32B—H32B | 0.9800 | C5C_1—H5E_1 | 0.9700 |
O32B—H32H | 0.8200 | C5C_1—H5F_1 | 0.9700 |
C42B—O42B | 1.437 (10) | C6C_1—C7C_1 | 1.540 (2) |
C42B—C52B | 1.523 (13) | C6C_1—H6E_1 | 0.9700 |
C42B—H42B | 0.9800 | C6C_1—H6F_1 | 0.9700 |
C52B—O52B | 1.435 (12) | C7C_1—C8C_1 | 1.540 (2) |
C52B—C62B | 1.525 (16) | C7C_1—H7E_1 | 0.9700 |
C52B—H52B | 0.9800 | C7C_1—H7F_1 | 0.9700 |
C62B—O72B | 1.28 (2) | C8C_1—C9C_1 | 1.540 (2) |
C62B—O62B | 1.36 (3) | C8C_1—H8E_1 | 0.9700 |
C62B—O82B | 1.39 (5) | C8C_1—H8F_1 | 0.9700 |
O42B—C13B | 1.411 (10) | C9C_1—C10C_1 | 1.540 (2) |
C13B—O53B | 1.431 (10) | C9C_1—H9E_1 | 0.9700 |
C13B—C23B | 1.505 (12) | C9C_1—H9F_1 | 0.9700 |
C13B—H13B | 0.9800 | C10C_1—C11C_1 | 1.540 (2) |
C23B—O23B | 1.410 (10) | C10C_1—H10E_1 | 0.9700 |
C23B—C33B | 1.522 (12) | C10C_1—H10F_1 | 0.9700 |
C23B—H23B | 0.9800 | C11C_1—H11I_1 | 0.9600 |
O23B—H23H | 0.8200 | C11C_1—H11J_1 | 0.9600 |
C33B—O33B | 1.414 (11) | C11C_1—H11K_1 | 0.9600 |
O51A—C11A—O46A | 111.1 (6) | O43B—C43B—C53B | 108.8 (7) |
O51A—C11A—C21A | 110.3 (7) | O43B—C43B—C33B | 106.4 (6) |
O46A—C11A—C21A | 108.2 (7) | C53B—C43B—C33B | 111.2 (7) |
O51A—C11A—H11A | 109.1 | O43B—C43B—H43B | 110.1 |
O46A—C11A—H11A | 109.1 | C53B—C43B—H43B | 110.1 |
C21A—C11A—H11A | 109.1 | C33B—C43B—H43B | 110.1 |
O21A—C21A—C11A | 111.0 (7) | O53B—C53B—C43B | 112.2 (7) |
O21A—C21A—C31A | 110.5 (7) | O53B—C53B—C63B | 106.3 (7) |
C11A—C21A—C31A | 110.3 (7) | C43B—C53B—C63B | 111.2 (8) |
O21A—C21A—H21A | 108.3 | O53B—C53B—H53B | 109.0 |
C11A—C21A—H21A | 108.3 | C43B—C53B—H53B | 109.0 |
C31A—C21A—H21A | 108.3 | C63B—C53B—H53B | 109.0 |
C21A—O21A—H21O | 109.5 | C53B—O53B—C13B | 114.0 (6) |
O31A—C31A—C41A | 110.3 (7) | O63B—C63B—C53B | 113.2 (8) |
O31A—C31A—C21A | 109.5 (7) | O63B—C63B—H63B | 108.9 |
C41A—C31A—C21A | 108.4 (7) | C53B—C63B—H63B | 108.9 |
O31A—C31A—H31A | 109.6 | O63B—C63B—HB63 | 108.9 |
C41A—C31A—H31A | 109.6 | C53B—C63B—HB63 | 108.9 |
C21A—C31A—H31A | 109.6 | H63B—C63B—HB63 | 107.7 |
C31A—O31A—H31O | 109.5 | C63B—O63B—H63H | 109.5 |
O41A—C41A—C51A | 109.2 (7) | C43B—O43B—C14B | 120.4 (6) |
O41A—C41A—C31A | 105.7 (7) | O43B—C14B—O54B | 109.0 (7) |
C51A—C41A—C31A | 111.8 (7) | O43B—C14B—C24B | 107.9 (7) |
O41A—C41A—H41A | 110.0 | O54B—C14B—C24B | 109.8 (7) |
C51A—C41A—H41A | 110.0 | O43B—C14B—H14B | 110.1 |
C31A—C41A—H41A | 110.0 | O54B—C14B—H14B | 110.1 |
O51A—C51A—C61A | 107.1 (7) | C24B—C14B—H14B | 110.1 |
O51A—C51A—C41A | 111.5 (7) | O24B—C24B—C14B | 109.8 (7) |
C61A—C51A—C41A | 112.7 (8) | O24B—C24B—C34B | 111.5 (7) |
O51A—C51A—H51A | 108.5 | C14B—C24B—C34B | 110.7 (7) |
C61A—C51A—H51A | 108.5 | O24B—C24B—H24B | 108.3 |
C41A—C51A—H51A | 108.5 | C14B—C24B—H24B | 108.3 |
C11A—O51A—C51A | 114.0 (6) | C34B—C24B—H24B | 108.3 |
O61A—C61A—C51A | 114.0 (9) | C24B—O24B—H24H | 109.5 |
O61A—C61A—H61A | 108.8 | O34B—C34B—C44B | 109.3 (6) |
C51A—C61A—H61A | 108.8 | O34B—C34B—C24B | 112.8 (7) |
O61A—C61A—HA61 | 108.7 | C44B—C34B—C24B | 109.8 (7) |
C51A—C61A—HA61 | 108.7 | O34B—C34B—H34B | 108.3 |
H61A—C61A—HA61 | 107.6 | C44B—C34B—H34B | 108.3 |
C61A—O61A—H61O | 109.5 | C24B—C34B—H34B | 108.3 |
C41A—O41A—C12A | 118.9 (6) | C34B—O34B—H34H | 109.5 |
O41A—C12A—O52A | 109.0 (8) | O44B—C44B—C34B | 107.4 (6) |
O41A—C12A—C22A | 109.2 (7) | O44B—C44B—C54B | 108.4 (7) |
O52A—C12A—C22A | 109.0 (7) | C34B—C44B—C54B | 113.4 (7) |
O41A—C12A—H12A | 109.9 | O44B—C44B—H44B | 109.2 |
O52A—C12A—H12A | 109.9 | C34B—C44B—H44B | 109.2 |
C22A—C12A—H12A | 109.9 | C54B—C44B—H44B | 109.2 |
O22A—C22A—C12A | 110.1 (8) | O54B—C54B—C44B | 111.4 (7) |
O22A—C22A—C32A | 110.2 (8) | O54B—C54B—C64B | 106.9 (7) |
C12A—C22A—C32A | 110.6 (8) | C44B—C54B—C64B | 113.3 (7) |
O22A—C22A—H22A | 108.6 | O54B—C54B—H54B | 108.4 |
C12A—C22A—H22A | 108.6 | C44B—C54B—H54B | 108.4 |
C32A—C22A—H22A | 108.6 | C64B—C54B—H54B | 108.4 |
C22A—O22A—H22O | 109.5 | C54B—O54B—C14B | 114.2 (6) |
O32A—C32A—C22A | 110.9 (8) | O64B—C64B—C54B | 110.3 (7) |
O32A—C32A—C42A | 107.8 (7) | O64B—C64B—H64B | 109.6 |
C22A—C32A—C42A | 111.4 (7) | C54B—C64B—H64B | 109.6 |
O32A—C32A—H32A | 108.9 | O64B—C64B—HB64 | 109.6 |
C22A—C32A—H32A | 108.9 | C54B—C64B—HB64 | 109.6 |
C42A—C32A—H32A | 108.9 | H64B—C64B—HB64 | 108.1 |
C32A—O32A—H32O | 109.5 | C64B—O64B—H64H | 109.5 |
O42A—C42A—C52A | 110.3 (7) | C15B—O44B—C44B | 119.5 (6) |
O42A—C42A—C32A | 105.3 (6) | O55B—C15B—O44B | 111.7 (7) |
C52A—C42A—C32A | 112.2 (7) | O55B—C15B—C25B | 109.8 (7) |
O42A—C42A—H42A | 109.6 | O44B—C15B—C25B | 105.5 (7) |
C52A—C42A—H42A | 109.6 | O55B—C15B—H15B | 109.9 |
C32A—C42A—H42A | 109.6 | O44B—C15B—H15B | 109.9 |
O52A—C52A—C42A | 112.0 (8) | C25B—C15B—H15B | 109.9 |
O52A—C52A—C62A | 106.5 (8) | O25B—C25B—C35B | 113.1 (7) |
C42A—C52A—C62A | 110.4 (8) | O25B—C25B—C15B | 110.9 (7) |
O52A—C52A—H52A | 109.3 | C35B—C25B—C15B | 110.2 (7) |
C42A—C52A—H52A | 109.3 | O25B—C25B—H25B | 107.4 |
C62A—C52A—H52A | 109.3 | C35B—C25B—H25B | 107.4 |
C52A—O52A—C12A | 114.3 (6) | C15B—C25B—H25B | 107.4 |
O82A—C62A—O62A | 95 (3) | C25B—O25B—H25H | 109.5 |
O82A—C62A—O72A | 116 (3) | O35B—C35B—C45B | 108.5 (7) |
O62A—C62A—O72A | 26.8 (13) | O35B—C35B—C25B | 110.6 (7) |
O82A—C62A—C52A | 107 (3) | C45B—C35B—C25B | 110.0 (7) |
O62A—C62A—C52A | 110.6 (14) | O35B—C35B—H35B | 109.3 |
O72A—C62A—C52A | 115.3 (14) | C45B—C35B—H35B | 109.3 |
C13A—O42A—C42A | 119.4 (6) | C25B—C35B—H35B | 109.3 |
O42A—C13A—O53A | 111.5 (7) | C35B—O35B—H35H | 109.5 |
O42A—C13A—C23A | 106.3 (7) | O45B—C45B—C35B | 108.1 (7) |
O53A—C13A—C23A | 108.6 (7) | O45B—C45B—C55B | 107.5 (7) |
O42A—C13A—H13A | 110.1 | C35B—C45B—C55B | 110.8 (7) |
O53A—C13A—H13A | 110.1 | O45B—C45B—H45B | 110.1 |
C23A—C13A—H13A | 110.1 | C35B—C45B—H45B | 110.1 |
O23A—C23A—C33A | 112.9 (7) | C55B—C45B—H45B | 110.1 |
O23A—C23A—C13A | 109.3 (7) | O55B—C55B—C65B | 105.2 (8) |
C33A—C23A—C13A | 110.5 (7) | O55B—C55B—C45B | 112.0 (7) |
O23A—C23A—H23A | 108.0 | C65B—C55B—C45B | 113.9 (8) |
C33A—C23A—H23A | 108.0 | O55B—C55B—H55B | 108.5 |
C13A—C23A—H23A | 108.0 | C65B—C55B—H55B | 108.5 |
C23A—O23A—H23O | 109.5 | C45B—C55B—H55B | 108.5 |
O33A—C33A—C23A | 111.4 (7) | C15B—O55B—C55B | 114.9 (6) |
O33A—C33A—C43A | 108.1 (7) | O65B—C65B—C55B | 109.9 (10) |
C23A—C33A—C43A | 109.6 (7) | O65B—C65B—H65B | 109.7 |
O33A—C33A—H33A | 109.2 | C55B—C65B—H65B | 109.7 |
C23A—C33A—H33A | 109.2 | O65B—C65B—HB65 | 109.7 |
C43A—C33A—H33A | 109.2 | C55B—C65B—HB65 | 109.7 |
C33A—O33A—H33O | 109.5 | H65B—C65B—HB65 | 108.2 |
O43A—C43A—C53A | 109.2 (7) | C65B—O65B—H65H | 109.5 |
O43A—C43A—C33A | 108.4 (6) | C16B—O45B—C45B | 118.3 (6) |
C53A—C43A—C33A | 111.6 (7) | O45B—C16B—O56B | 111.6 (7) |
O43A—C43A—H43A | 109.2 | O45B—C16B—C26B | 107.0 (7) |
C53A—C43A—H43A | 109.2 | O56B—C16B—C26B | 111.1 (8) |
C33A—C43A—H43A | 109.2 | O45B—C16B—H16B | 109.0 |
O53A—C53A—C63A | 109.0 (8) | O56B—C16B—H16B | 109.0 |
O53A—C53A—C43A | 111.2 (7) | C26B—C16B—H16B | 109.0 |
C63A—C53A—C43A | 114.0 (9) | O26B—C26B—C36B | 112.9 (8) |
O53A—C53A—H53A | 107.5 | O26B—C26B—C16B | 111.3 (8) |
C63A—C53A—H53A | 107.5 | C36B—C26B—C16B | 108.9 (7) |
C43A—C53A—H53A | 107.5 | O26B—C26B—H26B | 107.9 |
C13A—O53A—C53A | 114.5 (6) | C36B—C26B—H26B | 107.9 |
O73A—C63A—O63A | 111.3 (18) | C16B—C26B—H26B | 107.9 |
O73A—C63A—C53A | 109.5 (18) | C26B—O26B—H26H | 109.5 |
O63A—C63A—C53A | 111.7 (13) | O36B—C36B—C26B | 109.5 (7) |
C14A—O43A—C43A | 120.5 (6) | O36B—C36B—C46B | 110.5 (7) |
O43A—C14A—O54A | 111.6 (7) | C26B—C36B—C46B | 110.9 (7) |
O43A—C14A—C24A | 108.6 (7) | O36B—C36B—H36B | 108.6 |
O54A—C14A—C24A | 110.7 (7) | C26B—C36B—H36B | 108.6 |
O43A—C14A—H14A | 108.7 | C46B—C36B—H36B | 108.6 |
O54A—C14A—H14A | 108.7 | C36B—O36B—H36H | 109.5 |
C24A—C14A—H14A | 108.7 | O46B—C46B—C56B | 108.2 (7) |
O24A—C24A—C34A | 112.0 (7) | O46B—C46B—C36B | 106.2 (7) |
O24A—C24A—C14A | 109.7 (7) | C56B—C46B—C36B | 113.1 (8) |
C34A—C24A—C14A | 108.7 (7) | O46B—C46B—H46B | 109.8 |
O24A—C24A—H24A | 108.8 | C56B—C46B—H46B | 109.8 |
C34A—C24A—H24A | 108.8 | C36B—C46B—H46B | 109.8 |
C14A—C24A—H24A | 108.8 | O56B—C56B—C46B | 111.9 (7) |
C24A—O24A—H24O | 109.5 | O56B—C56B—C66B | 107.6 (7) |
O34A—C34A—C24A | 108.4 (7) | C46B—C56B—C66B | 113.4 (8) |
O34A—C34A—C44A | 110.1 (6) | O56B—C56B—H56B | 107.9 |
C24A—C34A—C44A | 110.0 (7) | C46B—C56B—H56B | 107.9 |
O34A—C34A—H34A | 109.4 | C66B—C56B—H56B | 107.9 |
C24A—C34A—H34A | 109.4 | C16B—O56B—C56B | 113.3 (6) |
C44A—C34A—H34A | 109.4 | O76B—C66B—O66B | 95.7 (17) |
C34A—O34A—H34O | 109.5 | O76B—C66B—O86B | 117 (2) |
O44A—C44A—C34A | 107.6 (6) | O66B—C66B—O86B | 22.1 (17) |
O44A—C44A—C54A | 108.7 (6) | O76B—C66B—C56B | 117.0 (16) |
C34A—C44A—C54A | 111.0 (7) | O66B—C66B—C56B | 114.6 (12) |
O44A—C44A—H44A | 109.8 | O86B—C66B—C56B | 105 (2) |
C34A—C44A—H44A | 109.8 | C11B—O46B—C46B | 120.5 (6) |
C54A—C44A—H44A | 109.8 | O1A_1—C1A_1—C2A_1 | 114.1 (4) |
O54A—C54A—C64A | 106.7 (6) | O1A_1—C1A_1—H1A_1 | 108.7 |
O54A—C54A—C44A | 111.3 (6) | C2A_1—C1A_1—H1A_1 | 108.7 |
C64A—C54A—C44A | 111.6 (7) | O1A_1—C1A_1—H1B_1 | 108.7 |
O54A—C54A—H54A | 109.0 | C2A_1—C1A_1—H1B_1 | 108.7 |
C64A—C54A—H54A | 109.0 | H1A_1—C1A_1—H1B_1 | 107.6 |
C44A—C54A—H54A | 109.0 | C3A_1—C2A_1—C1A_1 | 110.5 (3) |
C54A—O54A—C14A | 113.1 (6) | C3A_1—C2A_1—H2A_1 | 109.5 |
O64A—C64A—C54A | 113.3 (7) | C1A_1—C2A_1—H2A_1 | 109.6 |
O64A—C64A—H64A | 108.9 | C3A_1—C2A_1—H2B_1 | 109.6 |
C54A—C64A—H64A | 108.9 | C1A_1—C2A_1—H2B_1 | 109.6 |
O64A—C64A—HA64 | 108.9 | H2A_1—C2A_1—H2B_1 | 108.1 |
C54A—C64A—HA64 | 108.9 | C2A_1—C3A_1—C4A_1 | 110.5 (3) |
H64A—C64A—HA64 | 107.7 | C2A_1—C3A_1—H3A_1 | 109.6 |
C64A—O64A—H64O | 109.5 | C4A_1—C3A_1—H3A_1 | 109.5 |
C44A—O44A—C15A | 120.8 (6) | C2A_1—C3A_1—H3B_1 | 109.5 |
O55A—C15A—O44A | 110.0 (6) | C4A_1—C3A_1—H3B_1 | 109.5 |
O55A—C15A—C25A | 110.2 (7) | H3A_1—C3A_1—H3B_1 | 108.1 |
O44A—C15A—C25A | 107.5 (6) | C3A_1—C4A_1—C5A_1 | 110.4 (3) |
O55A—C15A—H15A | 109.7 | C3A_1—C4A_1—H4A_1 | 109.6 |
O44A—C15A—H15A | 109.7 | C5A_1—C4A_1—H4A_1 | 109.6 |
C25A—C15A—H15A | 109.7 | C3A_1—C4A_1—H4B_1 | 109.6 |
O25A—C25A—C35A | 112.6 (7) | C5A_1—C4A_1—H4B_1 | 109.6 |
O25A—C25A—C15A | 109.1 (7) | H4A_1—C4A_1—H4B_1 | 108.1 |
C35A—C25A—C15A | 109.3 (7) | C6A_1—C5A_1—C4A_1 | 110.5 (3) |
O25A—C25A—H25A | 108.6 | C6A_1—C5A_1—H5A_1 | 109.5 |
C35A—C25A—H25A | 108.6 | C4A_1—C5A_1—H5A_1 | 109.6 |
C15A—C25A—H25A | 108.6 | C6A_1—C5A_1—H5B_1 | 109.6 |
C25A—O25A—H25O | 109.5 | C4A_1—C5A_1—H5B_1 | 109.5 |
O35A—C35A—C45A | 110.1 (7) | H5A_1—C5A_1—H5B_1 | 108.1 |
O35A—C35A—C25A | 110.5 (7) | C5A_1—C6A_1—C7A_1 | 110.5 (3) |
C45A—C35A—C25A | 110.9 (7) | C5A_1—C6A_1—H6A_1 | 109.6 |
O35A—C35A—H35A | 108.4 | C7A_1—C6A_1—H6A_1 | 109.6 |
C45A—C35A—H35A | 108.4 | C5A_1—C6A_1—H6B_1 | 109.5 |
C25A—C35A—H35A | 108.4 | C7A_1—C6A_1—H6B_1 | 109.5 |
C35A—O35A—H35O | 109.5 | H6A_1—C6A_1—H6B_1 | 108.1 |
O45A—C45A—C35A | 108.3 (7) | C6A_1—C7A_1—C8A_1 | 110.5 (3) |
O45A—C45A—C55A | 108.0 (6) | C6A_1—C7A_1—H7A_1 | 109.6 |
C35A—C45A—C55A | 112.6 (7) | C8A_1—C7A_1—H7A_1 | 109.6 |
O45A—C45A—H45A | 109.3 | C6A_1—C7A_1—H7B_1 | 109.5 |
C35A—C45A—H45A | 109.3 | C8A_1—C7A_1—H7B_1 | 109.5 |
C55A—C45A—H45A | 109.3 | H7A_1—C7A_1—H7B_1 | 108.1 |
O55A—C55A—C45A | 112.4 (7) | C7A_1—C8A_1—C9A_1 | 110.5 (3) |
O55A—C55A—C65A | 105.7 (7) | C7A_1—C8A_1—H8A_1 | 109.6 |
C45A—C55A—C65A | 114.7 (8) | C9A_1—C8A_1—H8A_1 | 109.6 |
O55A—C55A—H55A | 107.9 | C7A_1—C8A_1—H8B_1 | 109.5 |
C45A—C55A—H55A | 107.9 | C9A_1—C8A_1—H8B_1 | 109.6 |
C65A—C55A—H55A | 107.9 | H8A_1—C8A_1—H8B_1 | 108.1 |
C15A—O55A—C55A | 114.0 (6) | C10A_1—C9A_1—C8A_1 | 110.5 (3) |
O65A—C65A—C55A | 111.6 (8) | C10A_1—C9A_1—H9A_1 | 109.6 |
O65A—C65A—H65A | 109.3 | C8A_1—C9A_1—H9A_1 | 109.6 |
C55A—C65A—H65A | 109.3 | C10A_1—C9A_1—H9B_1 | 109.6 |
O65A—C65A—HA65 | 109.3 | C8A_1—C9A_1—H9B_1 | 109.6 |
C55A—C65A—HA65 | 109.3 | H9A_1—C9A_1—H9B_1 | 108.1 |
H65A—C65A—HA65 | 108.0 | C9A_1—C10A_1—C11A_1 | 110.5 (3) |
C65A—O65A—H65O | 109.5 | C9A_1—C10A_1—H10A_1 | 109.5 |
C16A—O45A—C45A | 120.4 (6) | C11A_1—C10A_1—H10A_1 | 109.5 |
O45A—C16A—O56A | 109.3 (7) | C9A_1—C10A_1—H10B_1 | 109.5 |
O45A—C16A—C26A | 108.7 (7) | C11A_1—C10A_1—H10B_1 | 109.6 |
O56A—C16A—C26A | 110.7 (7) | H10A_1—C10A_1—H10B_1 | 108.1 |
O45A—C16A—H16A | 109.4 | C10A_1—C11A_1—H11A_1 | 109.4 |
O56A—C16A—H16A | 109.4 | C10A_1—C11A_1—H11B_1 | 109.5 |
C26A—C16A—H16A | 109.4 | H11A_1—C11A_1—H11B_1 | 109.5 |
O26A—C26A—C16A | 110.2 (7) | C10A_1—C11A_1—H11C_1 | 109.5 |
O26A—C26A—C36A | 111.5 (7) | H11A_1—C11A_1—H11C_1 | 109.5 |
C16A—C26A—C36A | 109.7 (7) | H11B_1—C11A_1—H11C_1 | 109.5 |
O26A—C26A—H26A | 108.5 | O1B_1—C1B_1—C2B_1 | 114.2 (4) |
C16A—C26A—H26A | 108.5 | O1B_1—C1B_1—H1C_1 | 108.7 |
C36A—C26A—H26A | 108.5 | C2B_1—C1B_1—H1C_1 | 108.7 |
C26A—O26A—H26O | 109.5 | O1B_1—C1B_1—H1D_1 | 108.7 |
O36A—C36A—C46A | 109.7 (7) | C2B_1—C1B_1—H1D_1 | 108.7 |
O36A—C36A—C26A | 111.0 (7) | H1C_1—C1B_1—H1D_1 | 107.6 |
C46A—C36A—C26A | 109.7 (7) | C3B_1—C2B_1—C1B_1 | 110.5 (3) |
O36A—C36A—H36A | 108.8 | C3B_1—C2B_1—H2C_1 | 109.6 |
C46A—C36A—H36A | 108.8 | C1B_1—C2B_1—H2C_1 | 109.6 |
C26A—C36A—H36A | 108.8 | C3B_1—C2B_1—H2D_1 | 109.6 |
C36A—O36A—H36O | 109.5 | C1B_1—C2B_1—H2D_1 | 109.5 |
O46A—C46A—C36A | 107.9 (7) | H2C_1—C2B_1—H2D_1 | 108.1 |
O46A—C46A—C56A | 107.8 (7) | C4B_1—C3B_1—C2B_1 | 110.5 (3) |
C36A—C46A—C56A | 111.5 (7) | C4B_1—C3B_1—H3C_1 | 109.6 |
O46A—C46A—H46A | 109.9 | C2B_1—C3B_1—H3C_1 | 109.6 |
C36A—C46A—H46A | 109.9 | C4B_1—C3B_1—H3D_1 | 109.5 |
C56A—C46A—H46A | 109.9 | C2B_1—C3B_1—H3D_1 | 109.5 |
O56A—C56A—C46A | 112.6 (7) | H3C_1—C3B_1—H3D_1 | 108.1 |
O56A—C56A—C66A | 104.7 (8) | C3B_1—C4B_1—C5B_1 | 110.5 (3) |
C46A—C56A—C66A | 113.7 (8) | C3B_1—C4B_1—H4C_1 | 109.6 |
O56A—C56A—H56A | 108.5 | C5B_1—C4B_1—H4C_1 | 109.6 |
C46A—C56A—H56A | 108.6 | C3B_1—C4B_1—H4D_1 | 109.6 |
C66A—C56A—H56A | 108.5 | C5B_1—C4B_1—H4D_1 | 109.5 |
C16A—O56A—C56A | 113.1 (6) | H4C_1—C4B_1—H4D_1 | 108.1 |
O76A—C66A—C56A | 116 (3) | C4B_1—C5B_1—C6B_1 | 110.5 (3) |
O76A—C66A—O66A | 119 (3) | C4B_1—C5B_1—H5C_1 | 109.6 |
C56A—C66A—O66A | 102.3 (12) | C6B_1—C5B_1—H5C_1 | 109.6 |
O76A—C66A—O86A | 20 (3) | C4B_1—C5B_1—H5D_1 | 109.5 |
C56A—C66A—O86A | 102.4 (11) | C6B_1—C5B_1—H5D_1 | 109.5 |
O66A—C66A—O86A | 138.6 (14) | H5C_1—C5B_1—H5D_1 | 108.1 |
C11A—O46A—C46A | 119.0 (6) | C5B_1—C6B_1—C7B_1 | 110.5 (3) |
O46B—C11B—O51B | 110.2 (7) | C5B_1—C6B_1—H6C_1 | 109.6 |
O46B—C11B—C21B | 108.3 (8) | C7B_1—C6B_1—H6C_1 | 109.6 |
O51B—C11B—C21B | 110.6 (7) | C5B_1—C6B_1—H6D_1 | 109.5 |
O46B—C11B—H11B | 109.2 | C7B_1—C6B_1—H6D_1 | 109.6 |
O51B—C11B—H11B | 109.2 | H6C_1—C6B_1—H6D_1 | 108.1 |
C21B—C11B—H11B | 109.3 | C8B_1—C7B_1—C6B_1 | 110.4 (3) |
O21B—C21B—C11B | 110.4 (8) | C8B_1—C7B_1—H7C_1 | 109.6 |
O21B—C21B—C31B | 109.6 (8) | C6B_1—C7B_1—H7C_1 | 109.6 |
C11B—C21B—C31B | 109.5 (7) | C8B_1—C7B_1—H7D_1 | 109.5 |
O21B—C21B—H21B | 109.1 | C6B_1—C7B_1—H7D_1 | 109.6 |
C11B—C21B—H21B | 109.1 | H7C_1—C7B_1—H7D_1 | 108.1 |
C31B—C21B—H21B | 109.1 | C9B_1—C8B_1—C7B_1 | 110.5 (3) |
C21B—O21B—H21H | 109.5 | C9B_1—C8B_1—H8C_1 | 109.6 |
O31B—C31B—C41B | 110.4 (7) | C7B_1—C8B_1—H8C_1 | 109.6 |
O31B—C31B—C21B | 112.1 (7) | C9B_1—C8B_1—H8D_1 | 109.5 |
C41B—C31B—C21B | 108.7 (7) | C7B_1—C8B_1—H8D_1 | 109.5 |
O31B—C31B—H31B | 108.5 | H8C_1—C8B_1—H8D_1 | 108.1 |
C41B—C31B—H31B | 108.5 | C8B_1—C9B_1—C10B_1 | 110.4 (3) |
C21B—C31B—H31B | 108.5 | C8B_1—C9B_1—H9C_1 | 109.5 |
C31B—O31B—H31H | 109.5 | C10B_1—C9B_1—H9C_1 | 109.5 |
O41B—C41B—C31B | 107.8 (6) | C8B_1—C9B_1—H9D_1 | 109.6 |
O41B—C41B—C51B | 107.7 (6) | C10B_1—C9B_1—H9D_1 | 109.6 |
C31B—C41B—C51B | 113.4 (7) | H9C_1—C9B_1—H9D_1 | 108.1 |
O41B—C41B—H41B | 109.3 | C11B_1—C10B_1—C9B_1 | 110.5 (3) |
C31B—C41B—H41B | 109.3 | C11B_1—C10B_1—H10C_1 | 109.5 |
C51B—C41B—H41B | 109.3 | C9B_1—C10B_1—H10C_1 | 109.6 |
O51B—C51B—C61B | 107.5 (7) | C11B_1—C10B_1—H10D_1 | 109.6 |
O51B—C51B—C41B | 110.9 (6) | C9B_1—C10B_1—H10D_1 | 109.5 |
C61B—C51B—C41B | 115.0 (7) | H10C_1—C10B_1—H10D_1 | 108.1 |
O51B—C51B—H51B | 107.8 | C10B_1—C11B_1—H11D_1 | 109.5 |
C61B—C51B—H51B | 107.8 | C10B_1—C11B_1—H11E_1 | 109.5 |
C41B—C51B—H51B | 107.8 | H11D_1—C11B_1—H11E_1 | 109.5 |
C11B—O51B—C51B | 114.4 (6) | C10B_1—C11B_1—H11F_1 | 109.4 |
O61B—C61B—C51B | 111.3 (7) | H11D_1—C11B_1—H11F_1 | 109.5 |
O61B—C61B—H61B | 109.4 | H11E_1—C11B_1—H11F_1 | 109.5 |
C51B—C61B—H61B | 109.4 | O1C_1—C1C_1—C2C_1 | 114.2 (4) |
O61B—C61B—HB61 | 109.4 | O1C_1—C1C_1—H1E_1 | 108.7 |
C51B—C61B—HB61 | 109.4 | C2C_1—C1C_1—H1E_1 | 108.7 |
H61B—C61B—HB61 | 108.0 | O1C_1—C1C_1—H1F_1 | 108.7 |
C61B—O61B—H61H | 109.5 | C2C_1—C1C_1—H1F_1 | 108.7 |
C12B—O41B—C41B | 120.9 (6) | H1E_1—C1C_1—H1F_1 | 107.6 |
O41B—C12B—O52B | 110.7 (7) | C1C_1—C2C_1—C3C_1 | 110.5 (3) |
O41B—C12B—C22B | 110.3 (7) | C1C_1—C2C_1—H2E_1 | 109.5 |
O52B—C12B—C22B | 109.8 (7) | C3C_1—C2C_1—H2E_1 | 109.5 |
O41B—C12B—H12B | 108.7 | C1C_1—C2C_1—H2F_1 | 109.6 |
O52B—C12B—H12B | 108.7 | C3C_1—C2C_1—H2F_1 | 109.6 |
C22B—C12B—H12B | 108.7 | H2E_1—C2C_1—H2F_1 | 108.1 |
O22B—C22B—C12B | 110.5 (8) | C2C_1—C3C_1—C4C_1 | 110.5 (3) |
O22B—C22B—C32B | 110.1 (8) | C2C_1—C3C_1—H3E_1 | 109.5 |
C12B—C22B—C32B | 109.8 (8) | C4C_1—C3C_1—H3E_1 | 109.5 |
O22B—C22B—H22B | 108.8 | C2C_1—C3C_1—H3F_1 | 109.6 |
C12B—C22B—H22B | 108.8 | C4C_1—C3C_1—H3F_1 | 109.6 |
C32B—C22B—H22B | 108.8 | H3E_1—C3C_1—H3F_1 | 108.1 |
C22B—O22B—H22H | 109.5 | C5C_1—C4C_1—C3C_1 | 110.5 (3) |
O32B—C32B—C42B | 109.4 (7) | C5C_1—C4C_1—H4E_1 | 109.6 |
O32B—C32B—C22B | 110.1 (8) | C3C_1—C4C_1—H4E_1 | 109.6 |
C42B—C32B—C22B | 108.5 (8) | C5C_1—C4C_1—H4F_1 | 109.5 |
O32B—C32B—H32B | 109.6 | C3C_1—C4C_1—H4F_1 | 109.5 |
C42B—C32B—H32B | 109.6 | H4E_1—C4C_1—H4F_1 | 108.1 |
C22B—C32B—H32B | 109.6 | C6C_1—C5C_1—C4C_1 | 110.5 (3) |
C32B—O32B—H32H | 109.5 | C6C_1—C5C_1—H5E_1 | 109.6 |
O42B—C42B—C32B | 108.1 (6) | C4C_1—C5C_1—H5E_1 | 109.6 |
O42B—C42B—C52B | 108.4 (7) | C6C_1—C5C_1—H5F_1 | 109.5 |
C32B—C42B—C52B | 110.6 (7) | C4C_1—C5C_1—H5F_1 | 109.5 |
O42B—C42B—H42B | 109.9 | H5E_1—C5C_1—H5F_1 | 108.1 |
C32B—C42B—H42B | 109.9 | C5C_1—C6C_1—C7C_1 | 110.5 (3) |
C52B—C42B—H42B | 109.9 | C5C_1—C6C_1—H6E_1 | 109.5 |
O52B—C52B—C42B | 111.3 (8) | C7C_1—C6C_1—H6E_1 | 109.5 |
O52B—C52B—C62B | 107.3 (8) | C5C_1—C6C_1—H6F_1 | 109.6 |
C42B—C52B—C62B | 112.1 (8) | C7C_1—C6C_1—H6F_1 | 109.6 |
O52B—C52B—H52B | 108.7 | H6E_1—C6C_1—H6F_1 | 108.1 |
C42B—C52B—H52B | 108.7 | C8C_1—C7C_1—C6C_1 | 110.4 (3) |
C62B—C52B—H52B | 108.7 | C8C_1—C7C_1—H7E_1 | 109.6 |
C12B—O52B—C52B | 113.3 (6) | C6C_1—C7C_1—H7E_1 | 109.6 |
O72B—C62B—O62B | 100 (2) | C8C_1—C7C_1—H7F_1 | 109.6 |
O72B—C62B—O82B | 123 (3) | C6C_1—C7C_1—H7F_1 | 109.5 |
O62B—C62B—O82B | 24 (2) | H7E_1—C7C_1—H7F_1 | 108.1 |
O72B—C62B—C52B | 110.7 (14) | C7C_1—C8C_1—C9C_1 | 110.5 (3) |
O62B—C62B—C52B | 120.9 (18) | C7C_1—C8C_1—H8E_1 | 109.6 |
O82B—C62B—C52B | 101 (2) | C9C_1—C8C_1—H8E_1 | 109.5 |
C13B—O42B—C42B | 118.9 (6) | C7C_1—C8C_1—H8F_1 | 109.6 |
O42B—C13B—O53B | 109.4 (6) | C9C_1—C8C_1—H8F_1 | 109.6 |
O42B—C13B—C23B | 108.5 (6) | H8E_1—C8C_1—H8F_1 | 108.1 |
O53B—C13B—C23B | 109.9 (6) | C10C_1—C9C_1—C8C_1 | 110.5 (3) |
O42B—C13B—H13B | 109.7 | C10C_1—C9C_1—H9E_1 | 109.7 |
O53B—C13B—H13B | 109.7 | C8C_1—C9C_1—H9E_1 | 109.6 |
C23B—C13B—H13B | 109.7 | C10C_1—C9C_1—H9F_1 | 109.5 |
O23B—C23B—C13B | 109.8 (7) | C8C_1—C9C_1—H9F_1 | 109.5 |
O23B—C23B—C33B | 111.1 (6) | H9E_1—C9C_1—H9F_1 | 108.1 |
C13B—C23B—C33B | 109.9 (7) | C11C_1—C10C_1—C9C_1 | 110.5 (3) |
O23B—C23B—H23B | 108.7 | C11C_1—C10C_1—H10E_1 | 109.6 |
C13B—C23B—H23B | 108.7 | C9C_1—C10C_1—H10E_1 | 109.6 |
C33B—C23B—H23B | 108.7 | C11C_1—C10C_1—H10F_1 | 109.5 |
C23B—O23B—H23H | 109.5 | C9C_1—C10C_1—H10F_1 | 109.4 |
O33B—C33B—C23B | 110.5 (7) | H10E_1—C10C_1—H10F_1 | 108.1 |
O33B—C33B—C43B | 109.9 (7) | C10C_1—C11C_1—H11I_1 | 109.4 |
C23B—C33B—C43B | 109.7 (7) | C10C_1—C11C_1—H11J_1 | 109.4 |
O33B—C33B—H33B | 108.9 | H11I_1—C11C_1—H11J_1 | 109.5 |
C23B—C33B—H33B | 108.9 | C10C_1—C11C_1—H11K_1 | 109.5 |
C43B—C33B—H33B | 108.9 | H11I_1—C11C_1—H11K_1 | 109.5 |
C33B—O33B—H33H | 109.5 | H11J_1—C11C_1—H11K_1 | 109.5 |
C78.5H86.4O73.2 | F(000) = 4660 |
Mr = 2221.67 | Dx = 1.199 Mg m−3 |
Monoclinic, C2 | Synchrotron radiation, λ = 0.97260 Å |
a = 28.712 (3) Å | Cell parameters from 5000 reflections |
b = 27.267 (3) Å | µ = 0.24 mm−1 |
c = 15.790 (2) Å | T = 277 K |
β = 95.40 (1)° | Parallelepiped, colourless |
V = 12307 (2) Å3 | 0.35 × 0.15 × 0.15 mm |
Z = 4 |
MAR 345 image plate diffractometer | 5829 reflections with I > 2σ(I) |
Radiation source: LURE DW32 beam line | Rint = 0.000 |
Si(111) monochromator | θmax = 28.6°, θmin = 4.1° |
rotation method scans | h = 0→25 |
5872 measured reflections | k = 0→26 |
5872 independent reflections | l = −15→15 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.089 | H 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 reflections | Δρmax = 0.49 e Å−3 |
1239 parameters | Δρmin = −0.39 e Å−3 |
1 restraint | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 10 (10) |
C78.5H86.4O73.2 | V = 12307 (2) Å3 |
Mr = 2221.67 | Z = 4 |
Monoclinic, C2 | Synchrotron radiation, λ = 0.97260 Å |
a = 28.712 (3) Å | µ = 0.24 mm−1 |
b = 27.267 (3) Å | T = 277 K |
c = 15.790 (2) Å | 0.35 × 0.15 × 0.15 mm |
β = 95.40 (1)° |
MAR 345 image plate diffractometer | 5829 reflections with I > 2σ(I) |
5872 measured reflections | Rint = 0.000 |
5872 independent reflections | θmax = 28.6° |
R[F2 > 2σ(F2)] = 0.089 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.258 | Δρmax = 0.49 e Å−3 |
S = 1.46 | Δρmin = −0.39 e Å−3 |
5872 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
1239 parameters | Absolute structure parameter: 10 (10) |
1 restraint |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
C11A_1 | 0.7378 (3) | −0.1755 (3) | 0.8086 (5) | 0.050 (2)* | |
H11A_1 | 0.7139 | −0.2001 | 0.7912 | 0.050* | |
C21A_1 | 0.7591 (4) | −0.1881 (3) | 0.8949 (6) | 0.057 (2) | |
H21A_1 | 0.7746 | −0.2201 | 0.8929 | 0.050* | |
O21A_1 | 0.7237 (2) | −0.1908 (2) | 0.9538 (4) | 0.0587 (16) | |
C31A_1 | 0.7958 (4) | −0.1490 (3) | 0.9248 (5) | 0.055 (2) | |
H31A_1 | 0.7806 | −0.1171 | 0.9298 | 0.050* | |
O31A_1 | 0.8195 (3) | −0.1628 (3) | 1.0050 (4) | 0.0717 (19) | |
C41A_1 | 0.8309 (3) | −0.1461 (3) | 0.8592 (5) | 0.045 (2)* | |
H41A_1 | 0.8502 | −0.1757 | 0.8626 | 0.050* | |
C51A_1 | 0.8073 (3) | −0.1405 (3) | 0.7678 (6) | 0.054 (2) | |
H51A_1 | 0.7931 | −0.1078 | 0.7632 | 0.050* | |
O51A_1 | 0.7711 (2) | −0.1753 (2) | 0.7489 (4) | 0.0540 (15) | |
C61A_1 | 0.8418 (4) | −0.1442 (4) | 0.7001 (7) | 0.074 (3) | |
H61A_1 | 0.8257 | −0.1381 | 0.6443 | 0.080* | |
HA61_1 | 0.8661 | −0.1197 | 0.7106 | 0.080* | |
O61A_1 | 0.8623 (3) | −0.1923 (3) | 0.7022 (5) | 0.088 (2) | |
O41A_1 | 0.8594 (2) | −0.1047 (2) | 0.8833 (4) | 0.0614 (18) | |
C12A_1 | 0.9099 (4) | −0.1103 (4) | 0.8922 (7) | 0.069 (3) | |
H12A_1 | 0.9182 | −0.1450 | 0.8879 | 0.080* | |
C22A_1 | 0.9267 (4) | −0.0912 (4) | 0.9778 (7) | 0.068 (3) | |
H22A_1 | 0.9608 | −0.0948 | 0.9855 | 0.080* | |
O22A_1 | 0.9074 (3) | −0.1178 (3) | 1.0433 (5) | 0.083 (2) | |
C32A_1 | 0.9147 (4) | −0.0358 (4) | 0.9858 (6) | 0.057 (2) | |
H32A_1 | 0.8807 | −0.0316 | 0.9841 | 0.050* | |
O32A_1 | 0.9369 (3) | −0.0164 (3) | 1.0643 (4) | 0.075 (2) | |
C42A_1 | 0.9330 (4) | −0.0082 (4) | 0.9126 (6) | 0.062 (3) | |
H42A_1 | 0.9671 | −0.0052 | 0.9212 | 0.080* | |
C52A_1 | 0.9181 (4) | −0.0316 (4) | 0.8269 (6) | 0.064 (3) | |
H52A_1 | 0.8844 | −0.0270 | 0.8130 | 0.080* | |
O52A_1 | 0.9289 (3) | −0.0831 (3) | 0.8271 (5) | 0.0710 (19) | |
C62A_1 | 0.9452 (6) | −0.0079 (6) | 0.7560 (6) | 0.101 (5) | |
O62A_1 | 0.9358 (7) | −0.0328 (8) | 0.6842 (13) | 0.091 (5)* | 0.50 |
O72A_1 | 0.9206 (9) | −0.0133 (10) | 0.6712 (15) | 0.115 (7)* | 0.50 |
O42A_1 | 0.9111 (2) | 0.0396 (2) | 0.9162 (4) | 0.0568 (16) | |
C13A_1 | 0.9392 (3) | 0.0819 (4) | 0.9159 (6) | 0.055 (2)* | |
H13A_1 | 0.9723 | 0.0729 | 0.9250 | 0.050* | |
C23A_1 | 0.9261 (4) | 0.1141 (4) | 0.9881 (6) | 0.059 (2) | |
H23A_1 | 0.9443 | 0.1444 | 0.9868 | 0.050* | |
O23A_1 | 0.9379 (2) | 0.0918 (3) | 1.0663 (4) | 0.0639 (17) | |
C33A_1 | 0.8753 (3) | 0.1278 (3) | 0.9749 (6) | 0.051 (2)* | |
H33A_1 | 0.8566 | 0.0979 | 0.9774 | 0.050* | |
O33A_1 | 0.8623 (3) | 0.1601 (3) | 1.0371 (4) | 0.0697 (19) | |
C43A_1 | 0.8641 (4) | 0.1513 (4) | 0.8862 (5) | 0.057 (3) | |
H43A_1 | 0.8787 | 0.1837 | 0.8852 | 0.050* | |
C53A_1 | 0.8812 (4) | 0.1196 (4) | 0.8161 (6) | 0.070 (3) | |
H53A_1 | 0.8628 | 0.0893 | 0.8108 | 0.080* | |
O53A_1 | 0.9301 (3) | 0.1076 (3) | 0.8371 (4) | 0.0710 (19) | |
C63A_1 | 0.8787 (6) | 0.1455 (6) | 0.7298 (7) | 0.096 (4) | |
O63A_1 | 0.8934 (7) | 0.1914 (9) | 0.7300 (12) | 0.150 (6)* | 0.75 |
O73A_1 | 0.9016 (12) | 0.1140 (14) | 0.677 (2) | 0.089 (9)* | 0.25 |
O43A_1 | 0.8136 (2) | 0.1562 (2) | 0.8692 (3) | 0.0480 (15) | |
C14A_1 | 0.7955 (4) | 0.2026 (3) | 0.8477 (5) | 0.054 (2) | |
H14A_1 | 0.8203 | 0.2273 | 0.8551 | 0.050* | |
C24A_1 | 0.7572 (4) | 0.2137 (3) | 0.9069 (6) | 0.058 (2) | |
H24A_1 | 0.7432 | 0.2458 | 0.8928 | 0.050* | |
O24A_1 | 0.7803 (2) | 0.2145 (2) | 0.9957 (3) | 0.0574 (16) | |
C34A_1 | 0.7205 (3) | 0.1750 (3) | 0.8989 (5) | 0.052 (2) | |
H34A_1 | 0.7343 | 0.1431 | 0.9152 | 0.050* | |
O34A_1 | 0.6843 (2) | 0.1870 (3) | 0.9529 (4) | 0.0639 (18) | |
C44A_1 | 0.7008 (3) | 0.1739 (3) | 0.8075 (6) | 0.051 (2)* | |
H44A_1 | 0.6830 | 0.2041 | 0.7941 | 0.050* | |
C54A_1 | 0.7372 (3) | 0.1680 (3) | 0.7464 (5) | 0.048 (2) | |
H54A_1 | 0.7506 | 0.1350 | 0.7531 | 0.050* | |
O54A_1 | 0.7743 (3) | 0.2036 (2) | 0.7638 (4) | 0.0581 (17) | |
C64A_1 | 0.7184 (4) | 0.1751 (4) | 0.6538 (6) | 0.070 (3) | |
H64A_1 | 0.7440 | 0.1720 | 0.6181 | 0.080* | |
HA64_1 | 0.6959 | 0.1494 | 0.6377 | 0.080* | |
O64A_1 | 0.6970 (3) | 0.2207 (3) | 0.6388 (4) | 0.0703 (18) | |
O44A_1 | 0.6702 (2) | 0.1326 (2) | 0.7976 (3) | 0.0511 (15) | |
C15A_1 | 0.6223 (4) | 0.1374 (4) | 0.7635 (5) | 0.057 (3) | |
H15A_1 | 0.6147 | 0.1722 | 0.7561 | 0.050* | |
C25A_1 | 0.5921 (4) | 0.1153 (4) | 0.8288 (6) | 0.058 (2) | |
H25A_1 | 0.5593 | 0.1174 | 0.8058 | 0.050* | |
O25A_1 | 0.5978 (2) | 0.1426 (2) | 0.9058 (4) | 0.0564 (16) | |
C35A_1 | 0.6045 (3) | 0.0624 (3) | 0.8413 (5) | 0.045 (2) | |
H35A_1 | 0.6373 | 0.0604 | 0.8646 | 0.050* | |
O35A_1 | 0.5770 (2) | 0.0402 (3) | 0.8997 (4) | 0.0609 (17) | |
C45A_1 | 0.5998 (3) | 0.0361 (3) | 0.7572 (5) | 0.047 (2) | |
H45A_1 | 0.5666 | 0.0324 | 0.7375 | 0.050* | |
C55A_1 | 0.6245 (4) | 0.0615 (4) | 0.6896 (5) | 0.056 (2) | |
H55A_1 | 0.6583 | 0.0573 | 0.7029 | 0.050* | |
O55A_1 | 0.6142 (2) | 0.1139 (2) | 0.6861 (4) | 0.0606 (17) | |
C65A_1 | 0.6114 (4) | 0.0424 (4) | 0.6024 (6) | 0.068 (3) | |
H65A_1 | 0.6251 | 0.0632 | 0.5616 | 0.080* | |
HA65_1 | 0.6244 | 0.0097 | 0.5978 | 0.080* | |
O65A_1 | 0.5628 (5) | 0.0402 (4) | 0.5814 (5) | 0.118 (4) | |
O45A_1 | 0.6204 (2) | −0.0117 (2) | 0.7723 (4) | 0.0529 (15) | |
C16A_1 | 0.5948 (3) | −0.0538 (3) | 0.7454 (6) | 0.049 (2)* | |
H16A_1 | 0.5628 | −0.0443 | 0.7250 | 0.050* | |
C26A_1 | 0.5937 (4) | −0.0869 (4) | 0.8192 (6) | 0.062 (3) | |
H26A_1 | 0.5768 | −0.1168 | 0.8001 | 0.080* | |
O26A_1 | 0.5690 (3) | −0.0643 (3) | 0.8836 (4) | 0.0689 (18) | |
C36A_1 | 0.6427 (3) | −0.1011 (3) | 0.8532 (5) | 0.044 (2)* | |
H36A_1 | 0.6597 | −0.0715 | 0.8729 | 0.050* | |
O36A_1 | 0.6420 (2) | −0.1344 (3) | 0.9232 (4) | 0.0648 (18) | |
C46A_1 | 0.6669 (4) | −0.1236 (4) | 0.7811 (5) | 0.059 (3) | |
H46A_1 | 0.6533 | −0.1558 | 0.7667 | 0.050* | |
C56A_1 | 0.6632 (4) | −0.0915 (4) | 0.7036 (5) | 0.058 (2) | |
H56A_1 | 0.6821 | −0.0620 | 0.7162 | 0.050* | |
O56A_1 | 0.6158 (2) | −0.0768 (2) | 0.6800 (4) | 0.0622 (17) | |
C66A_1 | 0.6807 (6) | −0.1172 (6) | 0.6252 (7) | 0.105 (5) | |
O66A_1 | 0.6869 (5) | −0.0773 (6) | 0.5583 (10) | 0.081 (4)* | 0.50 |
O76A_1 | 0.6502 (8) | −0.1672 (9) | 0.6127 (14) | 0.122 (6)* | 0.50 |
O46A_1 | 0.7158 (2) | −0.1290 (2) | 0.8110 (3) | 0.0495 (14) | |
C11B_2 | 0.8406 (4) | −0.1412 (3) | 1.3347 (6) | 0.055 (2) | |
H11B_2 | 0.8731 | −0.1500 | 1.3530 | 0.050* | |
C21B_2 | 0.8265 (4) | −0.1642 (4) | 1.2474 (6) | 0.064 (3) | |
H21B_2 | 0.8279 | −0.2000 | 1.2525 | 0.080* | |
O21B_2 | 0.8566 (3) | −0.1489 (2) | 1.1880 (4) | 0.0664 (18) | |
C31B_2 | 0.7771 (3) | −0.1489 (3) | 1.2182 (5) | 0.046 (2)* | |
H31B_2 | 0.7764 | −0.1132 | 1.2119 | 0.050* | |
O31B_2 | 0.7615 (2) | −0.1697 (2) | 1.1405 (4) | 0.0626 (17) | |
C41B_2 | 0.7450 (3) | −0.1630 (4) | 1.2864 (5) | 0.050 (2)* | |
H41B_2 | 0.7412 | −0.1988 | 1.2863 | 0.050* | |
C51B_2 | 0.7633 (3) | −0.1467 (3) | 1.3752 (5) | 0.053 (2) | |
H51B_2 | 0.7602 | −0.1110 | 1.3782 | 0.050* | |
O51B_2 | 0.8113 (2) | −0.1590 (2) | 1.3950 (3) | 0.0589 (17) | |
C61B_2 | 0.7376 (4) | −0.1692 (4) | 1.4460 (6) | 0.063 (2) | |
H61B_2 | 0.7501 | −0.1558 | 1.5003 | 0.080* | |
HB61_2 | 0.7047 | −0.1606 | 1.4373 | 0.080* | |
O61B_2 | 0.7422 (3) | −0.2212 (3) | 1.4477 (4) | 0.0729 (19) | |
O41B_2 | 0.7006 (2) | −0.1407 (2) | 1.2628 (4) | 0.0557 (15) | |
C12B_2 | 0.6590 (4) | −0.1679 (3) | 1.2580 (6) | 0.060 (3) | |
H12B_2 | 0.6669 | −0.2024 | 1.2687 | 0.050* | |
C22B_2 | 0.6344 (4) | −0.1635 (4) | 1.1701 (6) | 0.063 (3) | |
H22B_2 | 0.6054 | −0.1826 | 1.1673 | 0.080* | |
O22B_2 | 0.6634 (3) | −0.1821 (3) | 1.1068 (4) | 0.0694 (18) | |
C32B_2 | 0.6224 (3) | −0.1100 (4) | 1.1528 (6) | 0.052 (2) | |
H32B_2 | 0.6513 | −0.0907 | 1.1547 | 0.050* | |
O32B_2 | 0.5967 (3) | −0.1040 (3) | 1.0721 (4) | 0.0730 (19) | |
C42B_2 | 0.5923 (3) | −0.0917 (4) | 1.2218 (5) | 0.052 (2) | |
H42B_2 | 0.5617 | −0.1079 | 1.2152 | 0.050* | |
C52B_2 | 0.6164 (4) | −0.1022 (4) | 1.3098 (6) | 0.061 (2) | |
H52B_2 | 0.6442 | −0.0813 | 1.3194 | 0.080* | |
O52B_2 | 0.6303 (3) | −0.1523 (2) | 1.3190 (4) | 0.0644 (18) | |
C62B_2 | 0.5835 (5) | −0.0919 (5) | 1.3802 (6) | 0.087 (4) | |
O62B_2 | 0.5996 (8) | −0.1016 (7) | 1.4632 (11) | 0.089 (5)* | 0.50 |
O72B_2 | 0.5451 (10) | −0.1151 (10) | 1.3650 (17) | 0.066 (7)* | 0.25 |
O82B_2 | 0.6224 (18) | −0.0887 (18) | 1.459 (3) | 0.107 (12)* | 0.25 |
O42B_2 | 0.5866 (2) | −0.0396 (2) | 1.2101 (4) | 0.0499 (15) | |
C13B_2 | 0.5408 (3) | −0.0194 (3) | 1.2004 (5) | 0.049 (2)* | |
H13B_2 | 0.5176 | −0.0459 | 1.1939 | 0.050* | |
C23B_2 | 0.5379 (3) | 0.0110 (3) | 1.1207 (5) | 0.0449 (19)* | |
H23B_2 | 0.5067 | 0.0258 | 1.1141 | 0.050* | |
O23B_2 | 0.5423 (2) | −0.0179 (2) | 1.0474 (4) | 0.0608 (17) | |
C33B_2 | 0.5734 (4) | 0.0535 (4) | 1.1301 (5) | 0.051 (2) | |
H33B_2 | 0.6051 | 0.0397 | 1.1343 | 0.050* | |
O33B_2 | 0.5677 (3) | 0.0842 (2) | 1.0586 (4) | 0.0673 (19) | |
C43B_2 | 0.5676 (3) | 0.0820 (3) | 1.2083 (6) | 0.048 (2)* | |
H43B_2 | 0.5396 | 0.1026 | 1.2000 | 0.050* | |
C53B_2 | 0.5651 (4) | 0.0485 (3) | 1.2875 (5) | 0.053 (2) | |
H53B_2 | 0.5963 | 0.0349 | 1.3038 | 0.050* | |
O53B_2 | 0.5329 (2) | 0.0094 (2) | 1.2715 (3) | 0.0552 (15) | |
C63B_2 | 0.5493 (4) | 0.0778 (4) | 1.3627 (6) | 0.067 (3) | |
H63B_2 | 0.5483 | 0.0561 | 1.4111 | 0.080* | |
HB63_2 | 0.5723 | 0.1031 | 1.3783 | 0.080* | |
O63B_2 | 0.5055 (4) | 0.0999 (3) | 1.3456 (5) | 0.099 (3) | |
O43B_2 | 0.6085 (2) | 0.1122 (2) | 1.2247 (4) | 0.0571 (15) | |
C14B_2 | 0.6031 (4) | 0.1647 (3) | 1.2324 (5) | 0.055 (2) | |
H14B_2 | 0.5701 | 0.1738 | 1.2214 | 0.050* | |
C24B_2 | 0.6306 (4) | 0.1865 (3) | 1.1673 (6) | 0.060 (3) | |
H24B_2 | 0.6289 | 0.2222 | 1.1735 | 0.050* | |
O24B_2 | 0.6121 (2) | 0.1752 (2) | 1.0835 (4) | 0.0615 (17) | |
C34B_2 | 0.6813 (3) | 0.1725 (3) | 1.1833 (5) | 0.047 (2)* | |
H34B_2 | 0.6836 | 0.1369 | 1.1770 | 0.050* | |
O34B_2 | 0.7106 (3) | 0.1948 (2) | 1.1262 (4) | 0.0682 (19) | |
C44B_2 | 0.7009 (3) | 0.1857 (3) | 1.2724 (5) | 0.047 (2)* | |
H44B_2 | 0.7048 | 0.2214 | 1.2774 | 0.050* | |
C54B_2 | 0.6690 (3) | 0.1670 (4) | 1.3393 (5) | 0.057 (2) | |
H54B_2 | 0.6720 | 0.1313 | 1.3442 | 0.050* | |
O54B_2 | 0.6206 (2) | 0.1794 (2) | 1.3148 (4) | 0.0626 (17) | |
C64B_2 | 0.6813 (4) | 0.1899 (4) | 1.4256 (6) | 0.066 (3) | |
H64B_2 | 0.6578 | 0.1808 | 1.4631 | 0.080* | |
HB64_2 | 0.7111 | 0.1770 | 1.4497 | 0.080* | |
O64B_2 | 0.6842 (4) | 0.2432 (3) | 1.4217 (5) | 0.095 (3) | |
O44B_2 | 0.7453 (2) | 0.1621 (2) | 1.2882 (3) | 0.0516 (14) | |
C15B_2 | 0.7849 (3) | 0.1901 (4) | 1.3244 (6) | 0.052 (2)* | |
H15B_2 | 0.7758 | 0.2246 | 1.3285 | 0.050* | |
C25B_2 | 0.8214 (4) | 0.1857 (4) | 1.2641 (6) | 0.058 (2) | |
H25B_2 | 0.8488 | 0.2042 | 1.2881 | 0.050* | |
O25B_2 | 0.8070 (2) | 0.2063 (2) | 1.1831 (4) | 0.0614 (17) | |
C35B_2 | 0.8362 (3) | 0.1323 (3) | 1.2586 (5) | 0.051 (2)* | |
H35B_2 | 0.8093 | 0.1128 | 1.2348 | 0.050* | |
O35B_2 | 0.8736 (3) | 0.1277 (3) | 1.2040 (4) | 0.0713 (19) | |
C45B_2 | 0.8517 (3) | 0.1138 (4) | 1.3465 (6) | 0.053 (2)* | |
H45B_2 | 0.8810 | 0.1299 | 1.3679 | 0.050* | |
C55B_2 | 0.8156 (4) | 0.1225 (4) | 1.4060 (6) | 0.060 (3) | |
H55B_2 | 0.7885 | 0.1015 | 1.3894 | 0.050* | |
O55B_2 | 0.8002 (3) | 0.1730 (2) | 1.4046 (4) | 0.0641 (17) | |
C65B_2 | 0.8323 (6) | 0.1122 (6) | 1.4984 (7) | 0.097 (5) | |
H65B_2 | 0.8071 | 0.1185 | 1.5338 | 0.100* | |
HB65_2 | 0.8411 | 0.0780 | 1.5049 | 0.100* | |
O65B_2 | 0.8709 (5) | 0.1421 (5) | 1.5248 (6) | 0.134 (5) | |
O45B_2 | 0.8592 (2) | 0.0611 (2) | 1.3391 (3) | 0.0522 (15) | |
C16B_2 | 0.9011 (4) | 0.0416 (3) | 1.3736 (5) | 0.058 (3) | |
H16B_2 | 0.9229 | 0.0682 | 1.3909 | 0.050* | |
C26B_2 | 0.9207 (3) | 0.0108 (4) | 1.3055 (6) | 0.058 (2) | |
H26B_2 | 0.9500 | −0.0042 | 1.3297 | 0.050* | |
O26B_2 | 0.9305 (3) | 0.0411 (3) | 1.2351 (4) | 0.0703 (18) | |
C36B_2 | 0.8875 (4) | −0.0288 (4) | 1.2768 (5) | 0.059 (3) | |
H36B_2 | 0.8586 | −0.0140 | 1.2502 | 0.050* | |
O36B_2 | 0.9075 (3) | −0.0598 (2) | 1.2151 (4) | 0.071 (2) | |
C46B_2 | 0.8757 (3) | −0.0598 (4) | 1.3544 (6) | 0.054 (2)* | |
H46B_2 | 0.9027 | −0.0800 | 1.3741 | 0.050* | |
C56B_2 | 0.8622 (4) | −0.0296 (4) | 1.4250 (6) | 0.060 (2) | |
H56B_2 | 0.8313 | −0.0158 | 1.4079 | 0.050* | |
O56B_2 | 0.8946 (2) | 0.0115 (2) | 1.4442 (3) | 0.0598 (16) | |
C66B_2 | 0.8590 (5) | −0.0577 (5) | 1.5063 (7) | 0.079 (3) | |
O66B_2 | 0.8460 (6) | −0.0280 (6) | 1.5724 (10) | 0.078 (4)* | 0.50 |
O76B_2 | 0.8975 (9) | −0.0785 (10) | 1.5360 (16) | 0.124 (7)* | 0.50 |
O46B_2 | 0.8372 (2) | −0.0909 (2) | 1.3253 (4) | 0.0584 (16) | |
OW14_3 | 0.5295 (10) | −0.1535 (10) | 0.9337 (15) | 0.111 (8)* | 0.50 |
O14W_3 | 0.5121 (11) | −0.1399 (12) | 0.9212 (16) | 0.125 (9)* | 0.50 |
OW15_3 | 0.8470 (6) | 0.2351 (6) | 1.5719 (10) | 0.085 (4)* | 0.50 |
O15W_3 | 0.8405 (8) | 0.2551 (8) | 1.5016 (13) | 0.110 (6)* | 0.50 |
OW3_3 | 0.8961 (12) | 0.2459 (13) | 1.1527 (18) | 0.137 (9)* | 0.50 |
O3W_3 | 0.8802 (9) | 0.2640 (10) | 1.1582 (14) | 0.106 (6)* | 0.50 |
OW1_3 | 0.5875 (6) | −0.2244 (6) | 1.0036 (10) | 0.078 (4)* | 0.50 |
OW22_3 | 0.9999 (7) | 0.1097 (9) | 1.2853 (13) | 0.113 (6)* | 0.50 |
OW20_3 | 0.954 (3) | 0.198 (3) | 1.174 (4) | 0.17 (2)* | 0.25 |
O20W_3 | 0.9675 (8) | 0.1763 (9) | 1.1609 (14) | 0.109 (6)* | 0.50 |
OW5_3 | 0.5339 (7) | −0.0586 (8) | 1.5647 (12) | 0.101 (5)* | 0.50 |
O5W_3 | 0.5000 | −0.040 (4) | 1.5000 | 0.32 (4)* | 0.50 |
OW8_3 | 0.6031 (8) | 0.2410 (9) | 0.6029 (14) | 0.116 (6)* | 0.50 |
OW4_3 | 0.6077 (7) | 0.2600 (7) | 0.9934 (12) | 0.096 (5)* | 0.50 |
O4W_3 | 0.5634 (13) | 0.2637 (14) | 1.027 (2) | 0.168 (10)* | 0.50 |
OW16_3 | 1.0475 (12) | 0.0723 (14) | 1.425 (2) | 0.093 (9)* | 0.25 |
OW11_3 | 0.8836 (7) | −0.2333 (8) | 1.1180 (13) | 0.104 (6)* | 0.50 |
O11W_3 | 0.9056 (11) | −0.2342 (12) | 1.186 (2) | 0.078 (8)* | 0.25 |
O11V_3 | 0.9294 (18) | −0.238 (2) | 1.257 (3) | 0.131 (15)* | 0.25 |
OW25_3 | 0.5065 (7) | 0.1593 (8) | 0.9505 (13) | 0.099 (5)* | 0.50 |
O25W_3 | 0.5085 (11) | 0.1888 (12) | 0.897 (2) | 0.151 (9)* | 0.50 |
OW23_3 | 1.0419 (8) | 0.2359 (9) | 1.1451 (14) | 0.122 (6)* | 0.50 |
OW2_3 | 0.4949 (8) | −0.1855 (9) | 0.7752 (13) | 0.114 (6)* | 0.50 |
OW17_3 | 0.9243 (13) | 0.2803 (14) | 1.323 (2) | 0.098 (10)* | 0.25 |
OW6_3 | 0.9195 (11) | 0.2606 (13) | 1.620 (2) | 0.083 (8)* | 0.25 |
OW19_3 | 0.5542 (13) | 0.1511 (14) | 0.538 (2) | 0.095 (9)* | 0.25 |
OW10_3 | 0.9768 (13) | −0.1428 (14) | 1.151 (2) | 0.093 (9)* | 0.25 |
O10W_3 | 0.9889 (19) | −0.169 (2) | 1.107 (3) | 0.131 (14)* | 0.25 |
O10V_3 | 0.9961 (13) | −0.1080 (15) | 1.314 (2) | 0.102 (10)* | 0.25 |
OW13_3 | 0.9045 (11) | 0.2998 (13) | 1.502 (2) | 0.084 (8)* | 0.25 |
OW18_3 | 0.949 (3) | −0.216 (3) | 0.777 (5) | 0.18 (2)* | 0.25 |
OW12_3 | 0.917 (2) | −0.180 (3) | 1.524 (4) | 0.155 (18)* | 0.25 |
O1_4 | 0.6877 (12) | 0.0185 (14) | 1.4272 (15) | 0.168 (7)* | 0.398 (17) |
C1_4 | 0.7216 (11) | 0.0047 (15) | 1.3709 (14) | 0.168 (7)* | 0.398 (17) |
C2_4 | 0.7042 (9) | 0.0181 (12) | 1.2799 (14) | 0.168 (7)* | 0.398 (17) |
H2A_4 | 0.7007 | 0.0535 | 1.2761 | 0.201* | 0.398 (17) |
H2B_4 | 0.6736 | 0.0037 | 1.2663 | 0.201* | 0.398 (17) |
C3_4 | 0.7367 (9) | 0.0012 (11) | 1.2131 (14) | 0.168 (7)* | 0.398 (17) |
H3A_4 | 0.7681 | 0.0126 | 1.2309 | 0.201* | 0.398 (17) |
H3B_4 | 0.7376 | −0.0344 | 1.2135 | 0.201* | 0.398 (17) |
C4_4 | 0.7243 (8) | 0.0176 (11) | 1.1240 (14) | 0.168 (7)* | 0.398 (17) |
H4A_4 | 0.6919 | 0.0093 | 1.1074 | 0.201* | 0.398 (17) |
H4B_4 | 0.7272 | 0.0530 | 1.1216 | 0.201* | 0.398 (17) |
C5_4 | 0.7526 (10) | −0.0035 (10) | 1.0647 (15) | 0.168 (7)* | 0.398 (17) |
H5A_4 | 0.7489 | −0.0388 | 1.0676 | 0.201* | 0.398 (17) |
H5B_4 | 0.7849 | 0.0038 | 1.0838 | 0.201* | 0.398 (17) |
C6_4 | 0.7444 (8) | 0.0114 (13) | 0.9712 (14) | 0.168 (7)* | 0.398 (17) |
H6A_4 | 0.7377 | 0.0462 | 0.9729 | 0.201* | 0.398 (17) |
H6B_4 | 0.7149 | −0.0041 | 0.9514 | 0.201* | 0.398 (17) |
C7_4 | 0.7747 (9) | 0.0058 (12) | 0.8961 (15) | 0.168 (7)* | 0.398 (17) |
H7A_4 | 0.8039 | 0.0230 | 0.9110 | 0.201* | 0.398 (17) |
H7B_4 | 0.7822 | −0.0287 | 0.8912 | 0.201* | 0.398 (17) |
C8_4 | 0.7550 (11) | 0.0236 (19) | 0.8086 (14) | 0.168 (7)* | 0.398 (17) |
H8A_4 | 0.7244 | 0.0091 | 0.7945 | 0.201* | 0.398 (17) |
H8B_4 | 0.7511 | 0.0590 | 0.8101 | 0.201* | 0.398 (17) |
C9_4 | 0.7860 (12) | 0.0109 (16) | 0.7412 (15) | 0.168 (7)* | 0.398 (17) |
H9A_4 | 0.7741 | 0.0301 | 0.6921 | 0.201* | 0.398 (17) |
H9B_4 | 0.7785 | −0.0230 | 0.7268 | 0.201* | 0.398 (17) |
C10_4 | 0.8385 (12) | 0.014 (2) | 0.7427 (17) | 0.168 (7)* | 0.398 (17) |
H10A_4 | 0.8479 | 0.0031 | 0.6891 | 0.252* | 0.398 (17) |
H10B_4 | 0.8527 | −0.0062 | 0.7875 | 0.252* | 0.398 (17) |
H10C_4 | 0.8482 | 0.0475 | 0.7523 | 0.252* | 0.398 (17) |
O1_5 | 0.7120 (18) | 0.018 (2) | 1.378 (2) | 0.168 (7)* | 0.255 (16) |
C1_5 | 0.7281 (16) | 0.006 (2) | 1.308 (2) | 0.168 (7)* | 0.255 (16) |
C2_5 | 0.7110 (16) | 0.025 (2) | 1.228 (2) | 0.168 (7)* | 0.255 (16) |
H2A_5 | 0.7137 | 0.0605 | 1.2302 | 0.201* | 0.255 (16) |
H2B_5 | 0.6780 | 0.0174 | 1.2181 | 0.201* | 0.255 (16) |
C3_5 | 0.7346 (13) | 0.0074 (16) | 1.149 (2) | 0.168 (7)* | 0.255 (16) |
H3A_5 | 0.7677 | 0.0073 | 1.1682 | 0.201* | 0.255 (16) |
H3B_5 | 0.7257 | −0.0268 | 1.1433 | 0.201* | 0.255 (16) |
C4_5 | 0.7325 (13) | 0.0250 (16) | 1.064 (2) | 0.168 (7)* | 0.255 (16) |
H4A_5 | 0.6998 | 0.0262 | 1.0424 | 0.201* | 0.255 (16) |
H4B_5 | 0.7438 | 0.0585 | 1.0663 | 0.201* | 0.255 (16) |
C5_5 | 0.7565 (14) | 0.0004 (16) | 1.002 (2) | 0.168 (7)* | 0.255 (16) |
H5A_5 | 0.7466 | −0.0337 | 1.0011 | 0.201* | 0.255 (16) |
H5B_5 | 0.7896 | 0.0008 | 1.0214 | 0.201* | 0.255 (16) |
C6_5 | 0.7513 (12) | 0.0190 (16) | 0.910 (2) | 0.168 (7)* | 0.255 (16) |
H6A_5 | 0.7510 | 0.0544 | 0.9159 | 0.201* | 0.255 (16) |
H6B_5 | 0.7196 | 0.0099 | 0.8892 | 0.201* | 0.255 (16) |
C7_5 | 0.7802 (13) | 0.010 (2) | 0.834 (2) | 0.168 (7)* | 0.255 (16) |
H7A_5 | 0.8119 | 0.0204 | 0.8506 | 0.201* | 0.255 (16) |
H7B_5 | 0.7814 | −0.0256 | 0.8256 | 0.201* | 0.255 (16) |
C8_5 | 0.764 (2) | 0.033 (2) | 0.749 (2) | 0.168 (7)* | 0.255 (16) |
H8A_5 | 0.7315 | 0.0252 | 0.7338 | 0.201* | 0.255 (16) |
H8B_5 | 0.7667 | 0.0685 | 0.7545 | 0.201* | 0.255 (16) |
C9_5 | 0.7923 (18) | 0.016 (3) | 0.680 (2) | 0.168 (7)* | 0.255 (16) |
H9A_5 | 0.8143 | −0.0083 | 0.7025 | 0.201* | 0.255 (16) |
H9B_5 | 0.8102 | 0.0440 | 0.6614 | 0.201* | 0.255 (16) |
C10_5 | 0.763 (2) | −0.005 (3) | 0.604 (2) | 0.168 (7)* | 0.255 (16) |
H10A_5 | 0.7831 | −0.0146 | 0.5616 | 0.252* | 0.255 (16) |
H10B_5 | 0.7416 | 0.0200 | 0.5800 | 0.252* | 0.255 (16) |
H10C_5 | 0.7457 | −0.0323 | 0.6211 | 0.252* | 0.255 (16) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C21A_1 | 0.089 (7) | 0.034 (5) | 0.049 (5) | 0.007 (4) | 0.015 (5) | −0.002 (4) |
O21A_1 | 0.078 (4) | 0.052 (4) | 0.047 (4) | −0.001 (3) | 0.011 (3) | 0.008 (3) |
C31A_1 | 0.084 (7) | 0.037 (5) | 0.041 (5) | 0.000 (4) | −0.005 (4) | 0.009 (4) |
O31A_1 | 0.077 (5) | 0.083 (5) | 0.053 (4) | −0.008 (4) | −0.002 (3) | 0.005 (4) |
C51A_1 | 0.074 (6) | 0.039 (5) | 0.051 (5) | 0.007 (4) | 0.024 (4) | −0.001 (4) |
O51A_1 | 0.074 (4) | 0.041 (3) | 0.048 (3) | 0.005 (3) | 0.010 (3) | −0.007 (3) |
C61A_1 | 0.108 (8) | 0.064 (7) | 0.051 (6) | −0.011 (6) | 0.011 (5) | 0.009 (5) |
O61A_1 | 0.111 (6) | 0.075 (5) | 0.083 (5) | 0.021 (4) | 0.033 (4) | −0.008 (4) |
O41A_1 | 0.086 (5) | 0.046 (4) | 0.053 (4) | −0.004 (3) | 0.011 (3) | −0.010 (3) |
C12A_1 | 0.076 (9) | 0.062 (6) | 0.071 (7) | 0.013 (5) | 0.016 (5) | −0.010 (6) |
C22A_1 | 0.067 (7) | 0.080 (8) | 0.059 (7) | 0.005 (5) | 0.010 (5) | 0.007 (5) |
O22A_1 | 0.097 (6) | 0.078 (5) | 0.074 (5) | −0.013 (4) | 0.008 (4) | −0.002 (4) |
C32A_1 | 0.080 (7) | 0.051 (6) | 0.040 (5) | 0.007 (4) | 0.012 (4) | 0.000 (4) |
O32A_1 | 0.096 (5) | 0.074 (5) | 0.052 (4) | −0.025 (4) | −0.011 (3) | −0.006 (4) |
C42A_1 | 0.063 (6) | 0.064 (6) | 0.059 (6) | −0.005 (5) | 0.014 (4) | −0.017 (5) |
C52A_1 | 0.060 (6) | 0.074 (7) | 0.060 (6) | −0.005 (5) | 0.016 (4) | −0.012 (5) |
O52A_1 | 0.074 (5) | 0.068 (5) | 0.075 (5) | −0.001 (3) | 0.026 (3) | −0.023 (4) |
C62A_1 | 0.174 (14) | 0.108 (10) | 0.023 (5) | −0.023 (9) | 0.017 (6) | −0.036 (6) |
O42A_1 | 0.055 (4) | 0.057 (4) | 0.058 (4) | −0.006 (3) | 0.007 (3) | −0.008 (3) |
C23A_1 | 0.079 (7) | 0.058 (6) | 0.039 (5) | −0.008 (5) | 0.001 (4) | −0.005 (4) |
O23A_1 | 0.083 (5) | 0.073 (4) | 0.034 (3) | 0.000 (3) | −0.001 (3) | −0.003 (3) |
O33A_1 | 0.101 (5) | 0.071 (4) | 0.035 (3) | 0.011 (4) | −0.004 (3) | −0.020 (3) |
C43A_1 | 0.086 (8) | 0.049 (6) | 0.037 (5) | −0.011 (5) | 0.011 (4) | 0.003 (4) |
C53A_1 | 0.113 (10) | 0.067 (7) | 0.033 (5) | 0.001 (6) | 0.030 (5) | 0.002 (5) |
O53A_1 | 0.075 (5) | 0.089 (5) | 0.051 (4) | −0.001 (4) | 0.019 (3) | 0.008 (4) |
C63A_1 | 0.139 (12) | 0.108 (11) | 0.043 (6) | 0.027 (9) | 0.027 (6) | 0.005 (6) |
O43A_1 | 0.065 (4) | 0.032 (3) | 0.047 (3) | −0.003 (2) | 0.003 (2) | 0.001 (2) |
C14A_1 | 0.078 (6) | 0.037 (5) | 0.044 (5) | −0.004 (4) | −0.001 (4) | 0.013 (4) |
C24A_1 | 0.093 (7) | 0.028 (5) | 0.051 (6) | 0.011 (4) | −0.004 (5) | −0.001 (4) |
O24A_1 | 0.090 (5) | 0.048 (4) | 0.032 (3) | 0.003 (3) | −0.002 (3) | 0.000 (3) |
C34A_1 | 0.088 (7) | 0.042 (5) | 0.026 (4) | 0.005 (4) | 0.007 (4) | 0.000 (4) |
O34A_1 | 0.075 (4) | 0.086 (5) | 0.032 (3) | 0.002 (3) | 0.010 (3) | −0.015 (3) |
C54A_1 | 0.083 (6) | 0.033 (5) | 0.028 (4) | −0.009 (4) | −0.003 (4) | −0.003 (3) |
O54A_1 | 0.098 (5) | 0.046 (4) | 0.031 (3) | −0.004 (3) | 0.007 (3) | 0.011 (3) |
C64A_1 | 0.122 (9) | 0.059 (7) | 0.030 (5) | −0.014 (6) | 0.016 (5) | −0.005 (4) |
O64A_1 | 0.106 (5) | 0.064 (5) | 0.040 (3) | 0.004 (4) | 0.000 (3) | 0.010 (3) |
O44A_1 | 0.079 (5) | 0.038 (3) | 0.035 (3) | 0.006 (3) | −0.003 (3) | 0.007 (2) |
C15A_1 | 0.094 (8) | 0.046 (5) | 0.029 (5) | 0.011 (5) | −0.003 (4) | −0.002 (4) |
C25A_1 | 0.070 (6) | 0.063 (6) | 0.040 (5) | 0.003 (5) | 0.008 (4) | −0.012 (5) |
O25A_1 | 0.075 (4) | 0.057 (4) | 0.038 (3) | 0.005 (3) | 0.006 (3) | −0.008 (3) |
C35A_1 | 0.056 (5) | 0.046 (5) | 0.034 (5) | 0.003 (4) | 0.006 (4) | −0.002 (4) |
O35A_1 | 0.075 (4) | 0.063 (4) | 0.046 (4) | −0.018 (3) | 0.010 (3) | −0.005 (3) |
C45A_1 | 0.072 (6) | 0.039 (5) | 0.027 (4) | 0.004 (4) | −0.009 (4) | −0.002 (4) |
C55A_1 | 0.086 (7) | 0.053 (6) | 0.028 (5) | 0.013 (5) | −0.001 (4) | 0.000 (4) |
O55A_1 | 0.097 (5) | 0.050 (4) | 0.034 (3) | 0.004 (3) | −0.003 (3) | 0.005 (3) |
C65A_1 | 0.087 (9) | 0.070 (7) | 0.046 (6) | 0.023 (5) | 0.006 (5) | −0.001 (5) |
O65A_1 | 0.172 (11) | 0.129 (8) | 0.048 (4) | 0.024 (7) | −0.016 (5) | −0.024 (5) |
O45A_1 | 0.074 (4) | 0.039 (3) | 0.045 (3) | 0.007 (3) | 0.001 (3) | 0.007 (3) |
C26A_1 | 0.085 (7) | 0.068 (6) | 0.035 (5) | 0.002 (5) | 0.021 (4) | −0.007 (5) |
O26A_1 | 0.086 (5) | 0.065 (4) | 0.057 (4) | 0.009 (3) | 0.011 (3) | 0.008 (3) |
O36A_1 | 0.080 (4) | 0.059 (4) | 0.058 (4) | 0.007 (3) | 0.016 (3) | 0.031 (3) |
C46A_1 | 0.098 (8) | 0.046 (5) | 0.031 (5) | −0.006 (5) | 0.002 (4) | −0.011 (4) |
C56A_1 | 0.088 (7) | 0.050 (5) | 0.036 (5) | 0.010 (5) | 0.005 (4) | −0.008 (4) |
O56A_1 | 0.085 (5) | 0.052 (4) | 0.046 (4) | 0.008 (3) | −0.011 (3) | −0.008 (3) |
C66A_1 | 0.177 (14) | 0.110 (11) | 0.034 (6) | 0.059 (10) | 0.042 (7) | 0.010 (6) |
O46A_1 | 0.072 (4) | 0.030 (3) | 0.045 (3) | 0.000 (2) | 0.002 (3) | −0.002 (2) |
C11B_2 | 0.073 (6) | 0.038 (5) | 0.051 (5) | 0.002 (4) | −0.009 (4) | −0.002 (4) |
C21B_2 | 0.111 (9) | 0.032 (5) | 0.052 (6) | 0.017 (5) | 0.017 (5) | −0.003 (4) |
O21B_2 | 0.092 (5) | 0.059 (4) | 0.050 (4) | −0.014 (3) | 0.020 (3) | −0.008 (3) |
O31B_2 | 0.092 (5) | 0.060 (4) | 0.036 (3) | −0.009 (3) | 0.005 (3) | −0.014 (3) |
C51B_2 | 0.071 (7) | 0.038 (5) | 0.049 (5) | 0.008 (4) | 0.007 (4) | −0.004 (4) |
O51B_2 | 0.081 (5) | 0.063 (4) | 0.032 (3) | 0.001 (3) | 0.005 (3) | 0.008 (3) |
C61B_2 | 0.083 (7) | 0.059 (6) | 0.048 (5) | 0.011 (5) | 0.014 (4) | −0.004 (5) |
O61B_2 | 0.105 (6) | 0.054 (4) | 0.062 (4) | 0.011 (4) | 0.019 (3) | 0.006 (3) |
O41B_2 | 0.070 (4) | 0.035 (3) | 0.061 (4) | −0.003 (3) | −0.004 (3) | 0.013 (3) |
C12B_2 | 0.105 (8) | 0.022 (4) | 0.054 (6) | 0.007 (5) | 0.011 (5) | 0.008 (4) |
C22B_2 | 0.079 (7) | 0.054 (6) | 0.056 (6) | 0.008 (5) | 0.002 (5) | 0.001 (5) |
O22B_2 | 0.090 (5) | 0.049 (4) | 0.066 (4) | 0.000 (3) | −0.006 (3) | −0.011 (3) |
C32B_2 | 0.061 (6) | 0.051 (6) | 0.045 (5) | 0.000 (4) | 0.007 (4) | 0.008 (4) |
O32B_2 | 0.106 (5) | 0.071 (4) | 0.039 (4) | 0.013 (4) | −0.007 (3) | 0.007 (3) |
C42B_2 | 0.065 (6) | 0.054 (6) | 0.036 (5) | −0.007 (4) | 0.004 (4) | 0.011 (4) |
C52B_2 | 0.089 (7) | 0.047 (6) | 0.046 (5) | 0.000 (5) | 0.004 (4) | 0.019 (4) |
O52B_2 | 0.086 (5) | 0.052 (4) | 0.056 (4) | 0.005 (3) | 0.011 (3) | 0.017 (3) |
C62B_2 | 0.118 (10) | 0.107 (10) | 0.034 (5) | 0.036 (8) | −0.002 (5) | 0.026 (6) |
O42B_2 | 0.057 (4) | 0.042 (4) | 0.051 (4) | 0.007 (3) | 0.004 (3) | 0.013 (3) |
O23B_2 | 0.080 (5) | 0.060 (4) | 0.041 (3) | 0.006 (3) | −0.004 (3) | −0.005 (3) |
C33B_2 | 0.067 (6) | 0.063 (6) | 0.021 (5) | 0.004 (4) | 0.004 (3) | 0.004 (4) |
O33B_2 | 0.116 (6) | 0.047 (4) | 0.038 (4) | 0.006 (3) | 0.000 (3) | 0.007 (3) |
C53B_2 | 0.072 (6) | 0.058 (6) | 0.029 (5) | −0.005 (5) | 0.002 (4) | 0.009 (4) |
O53B_2 | 0.057 (4) | 0.065 (4) | 0.046 (3) | 0.000 (3) | 0.015 (2) | 0.004 (3) |
C63B_2 | 0.085 (8) | 0.078 (7) | 0.039 (5) | −0.004 (6) | 0.010 (4) | 0.008 (5) |
O63B_2 | 0.121 (7) | 0.097 (6) | 0.085 (5) | 0.009 (5) | 0.041 (4) | −0.029 (5) |
O43B_2 | 0.078 (4) | 0.045 (4) | 0.048 (3) | 0.006 (3) | 0.010 (3) | 0.002 (3) |
C14B_2 | 0.091 (7) | 0.041 (5) | 0.028 (5) | 0.005 (4) | −0.009 (4) | −0.007 (4) |
C24B_2 | 0.110 (8) | 0.032 (5) | 0.036 (5) | −0.001 (5) | −0.003 (5) | −0.001 (4) |
O24B_2 | 0.092 (5) | 0.054 (4) | 0.036 (3) | −0.013 (3) | −0.008 (3) | −0.006 (3) |
O34B_2 | 0.106 (5) | 0.054 (4) | 0.045 (3) | −0.028 (4) | 0.012 (3) | −0.003 (3) |
C54B_2 | 0.068 (6) | 0.073 (6) | 0.029 (5) | 0.008 (5) | 0.003 (4) | 0.003 (4) |
O54B_2 | 0.079 (5) | 0.065 (4) | 0.042 (4) | 0.007 (3) | −0.004 (3) | −0.016 (3) |
C64B_2 | 0.089 (7) | 0.077 (7) | 0.033 (5) | 0.010 (5) | 0.007 (4) | 0.006 (5) |
O64B_2 | 0.155 (8) | 0.066 (5) | 0.059 (4) | 0.005 (5) | −0.014 (4) | −0.015 (4) |
O44B_2 | 0.071 (4) | 0.042 (3) | 0.042 (3) | 0.001 (3) | 0.003 (3) | −0.009 (3) |
C25B_2 | 0.072 (7) | 0.047 (5) | 0.055 (6) | −0.004 (4) | −0.005 (4) | 0.006 (5) |
O25B_2 | 0.091 (5) | 0.052 (4) | 0.042 (3) | −0.004 (3) | 0.009 (3) | 0.011 (3) |
O35B_2 | 0.096 (5) | 0.063 (4) | 0.058 (4) | 0.013 (3) | 0.020 (3) | 0.000 (3) |
C55B_2 | 0.089 (7) | 0.052 (6) | 0.036 (5) | 0.005 (5) | −0.006 (4) | 0.006 (4) |
O55B_2 | 0.100 (5) | 0.047 (4) | 0.044 (4) | 0.014 (3) | −0.001 (3) | −0.012 (3) |
C65B_2 | 0.141 (13) | 0.117 (11) | 0.036 (6) | 0.051 (10) | 0.023 (6) | −0.010 (7) |
O65B_2 | 0.207 (13) | 0.130 (9) | 0.056 (5) | 0.028 (9) | −0.032 (6) | −0.018 (5) |
O45B_2 | 0.080 (4) | 0.038 (3) | 0.037 (3) | 0.001 (3) | −0.004 (3) | −0.006 (3) |
C16B_2 | 0.095 (8) | 0.037 (5) | 0.036 (5) | 0.005 (5) | −0.018 (5) | −0.003 (4) |
C26B_2 | 0.059 (6) | 0.051 (5) | 0.065 (6) | 0.005 (4) | 0.005 (4) | −0.004 (5) |
O26B_2 | 0.097 (5) | 0.061 (4) | 0.054 (4) | −0.007 (4) | 0.011 (3) | 0.006 (3) |
C36B_2 | 0.083 (7) | 0.056 (6) | 0.038 (5) | 0.021 (5) | 0.002 (4) | −0.006 (5) |
O36B_2 | 0.111 (6) | 0.047 (4) | 0.056 (4) | 0.006 (3) | 0.021 (4) | −0.013 (3) |
C56B_2 | 0.086 (7) | 0.052 (6) | 0.039 (5) | −0.008 (5) | −0.007 (4) | −0.006 (5) |
O56B_2 | 0.089 (4) | 0.053 (4) | 0.034 (3) | 0.003 (3) | −0.013 (3) | −0.004 (3) |
C66B_2 | 0.116 (10) | 0.075 (7) | 0.049 (6) | −0.011 (6) | 0.016 (6) | −0.006 (5) |
O46B_2 | 0.085 (4) | 0.035 (4) | 0.053 (4) | 0.001 (3) | −0.009 (3) | −0.002 (3) |
C11A_1—O51A_1 | 1.403 (11) | C52B_2—O52B_2 | 1.427 (13) |
C11A_1—O46A_1 | 1.419 (11) | C52B_2—C62B_2 | 1.551 (17) |
C11A_1—C21A_1 | 1.480 (13) | C52B_2—H52B_2 | 0.9800 |
C11A_1—H11A_1 | 0.9800 | C62B_2—O72B_2 | 1.28 (3) |
C21A_1—O21A_1 | 1.443 (12) | C62B_2—O62B_2 | 1.37 (2) |
C21A_1—C31A_1 | 1.543 (14) | C62B_2—O82B_2 | 1.59 (5) |
C21A_1—H21A_1 | 0.9800 | O42B_2—C13B_2 | 1.421 (11) |
C31A_1—O31A_1 | 1.430 (12) | C13B_2—O53B_2 | 1.406 (11) |
C31A_1—C41A_1 | 1.512 (13) | C13B_2—C23B_2 | 1.503 (12) |
C31A_1—H31A_1 | 0.9800 | C13B_2—H13B_2 | 0.9800 |
C41A_1—O41A_1 | 1.425 (12) | C23B_2—O23B_2 | 1.415 (10) |
C41A_1—C51A_1 | 1.544 (13) | C23B_2—C33B_2 | 1.539 (13) |
C41A_1—H41A_1 | 0.9800 | C23B_2—H23B_2 | 0.9800 |
C51A_1—O51A_1 | 1.418 (12) | C33B_2—O33B_2 | 1.404 (11) |
C51A_1—C61A_1 | 1.529 (15) | C33B_2—C43B_2 | 1.481 (13) |
C51A_1—H51A_1 | 0.9800 | C33B_2—H33B_2 | 0.9800 |
C61A_1—O61A_1 | 1.434 (15) | C43B_2—O43B_2 | 1.438 (12) |
C61A_1—H61A_1 | 0.9700 | C43B_2—C53B_2 | 1.556 (13) |
C61A_1—HA61_1 | 0.9700 | C43B_2—H43B_2 | 0.9800 |
O41A_1—C12A_1 | 1.453 (14) | C53B_2—O53B_2 | 1.420 (12) |
C12A_1—O52A_1 | 1.418 (14) | C53B_2—C63B_2 | 1.535 (15) |
C12A_1—C22A_1 | 1.484 (16) | C53B_2—H53B_2 | 0.9800 |
C12A_1—H12A_1 | 0.9800 | C63B_2—O63B_2 | 1.397 (15) |
C22A_1—O22A_1 | 1.419 (14) | C63B_2—H63B_2 | 0.9700 |
C22A_1—C32A_1 | 1.558 (16) | C63B_2—HB63_2 | 0.9700 |
C22A_1—H22A_1 | 0.9800 | O43B_2—C14B_2 | 1.446 (12) |
C32A_1—O32A_1 | 1.441 (13) | C14B_2—O54B_2 | 1.409 (11) |
C32A_1—C42A_1 | 1.513 (15) | C14B_2—C24B_2 | 1.479 (15) |
C32A_1—H32A_1 | 0.9800 | C14B_2—H14B_2 | 0.9800 |
C42A_1—O42A_1 | 1.452 (13) | C24B_2—O24B_2 | 1.412 (12) |
C42A_1—C52A_1 | 1.520 (15) | C24B_2—C34B_2 | 1.503 (15) |
C42A_1—H42A_1 | 0.9800 | C24B_2—H24B_2 | 0.9800 |
C52A_1—O52A_1 | 1.437 (14) | C34B_2—O34B_2 | 1.426 (11) |
C52A_1—C62A_1 | 1.562 (18) | C34B_2—C44B_2 | 1.509 (12) |
C52A_1—H52A_1 | 0.9800 | C34B_2—H34B_2 | 0.9800 |
C62A_1—O62A_1 | 1.33 (2) | C44B_2—O44B_2 | 1.428 (11) |
C62A_1—O72A_1 | 1.46 (3) | C44B_2—C54B_2 | 1.549 (13) |
O42A_1—C13A_1 | 1.407 (12) | C44B_2—H44B_2 | 0.9800 |
C13A_1—O53A_1 | 1.431 (12) | C54B_2—O54B_2 | 1.446 (12) |
C13A_1—C23A_1 | 1.513 (14) | C54B_2—C64B_2 | 1.510 (14) |
C13A_1—H13A_1 | 0.9800 | C54B_2—H54B_2 | 0.9800 |
C23A_1—O23A_1 | 1.388 (12) | C64B_2—O64B_2 | 1.456 (15) |
C23A_1—C33A_1 | 1.502 (15) | C64B_2—H64B_2 | 0.9700 |
C23A_1—H23A_1 | 0.9800 | C64B_2—HB64_2 | 0.9700 |
C33A_1—O33A_1 | 1.395 (12) | O44B_2—C15B_2 | 1.445 (11) |
C33A_1—C43A_1 | 1.546 (13) | C15B_2—O55B_2 | 1.382 (11) |
C33A_1—H33A_1 | 0.9800 | C15B_2—C25B_2 | 1.486 (14) |
C43A_1—O43A_1 | 1.456 (13) | C15B_2—H15B_2 | 0.9800 |
C43A_1—C53A_1 | 1.521 (14) | C25B_2—O25B_2 | 1.423 (12) |
C43A_1—H43A_1 | 0.9800 | C25B_2—C35B_2 | 1.522 (15) |
C53A_1—O53A_1 | 1.451 (15) | C25B_2—H25B_2 | 0.9800 |
C53A_1—C63A_1 | 1.530 (17) | C35B_2—O35B_2 | 1.445 (12) |
C53A_1—H53A_1 | 0.9800 | C35B_2—C45B_2 | 1.504 (13) |
C63A_1—O63A_1 | 1.32 (3) | C35B_2—H35B_2 | 0.9800 |
C63A_1—O73A_1 | 1.40 (4) | C45B_2—O45B_2 | 1.460 (12) |
O43A_1—C14A_1 | 1.398 (12) | C45B_2—C55B_2 | 1.484 (14) |
C14A_1—O54A_1 | 1.405 (11) | C45B_2—H45B_2 | 0.9800 |
C14A_1—C24A_1 | 1.537 (14) | C55B_2—O55B_2 | 1.445 (12) |
C14A_1—H14A_1 | 0.9800 | C55B_2—C65B_2 | 1.519 (16) |
C24A_1—C34A_1 | 1.490 (15) | C55B_2—H55B_2 | 0.9800 |
C24A_1—O24A_1 | 1.494 (12) | C65B_2—O65B_2 | 1.41 (2) |
C24A_1—H24A_1 | 0.9800 | C65B_2—H65B_2 | 0.9700 |
C34A_1—O34A_1 | 1.443 (11) | C65B_2—HB65_2 | 0.9700 |
C34A_1—C44A_1 | 1.500 (13) | O45B_2—C16B_2 | 1.378 (12) |
C34A_1—H34A_1 | 0.9800 | C16B_2—O56B_2 | 1.411 (12) |
C44A_1—O44A_1 | 1.428 (12) | C16B_2—C26B_2 | 1.514 (14) |
C44A_1—C54A_1 | 1.497 (13) | C16B_2—H16B_2 | 0.9800 |
C44A_1—H44A_1 | 0.9800 | C26B_2—O26B_2 | 1.436 (12) |
C54A_1—O54A_1 | 1.447 (11) | C26B_2—C36B_2 | 1.483 (16) |
C54A_1—C64A_1 | 1.523 (13) | C26B_2—H26B_2 | 0.9800 |
C54A_1—H54A_1 | 0.9800 | C36B_2—O36B_2 | 1.449 (12) |
C64A_1—O64A_1 | 1.397 (14) | C36B_2—C46B_2 | 1.551 (14) |
C64A_1—H64A_1 | 0.9700 | C36B_2—H36B_2 | 0.9800 |
C64A_1—HA64_1 | 0.9700 | C46B_2—O46B_2 | 1.433 (12) |
O44A_1—C15A_1 | 1.434 (12) | C46B_2—C56B_2 | 1.466 (14) |
C15A_1—O55A_1 | 1.379 (11) | C46B_2—H46B_2 | 0.9800 |
C15A_1—C25A_1 | 1.530 (15) | C56B_2—O56B_2 | 1.469 (13) |
C15A_1—H15A_1 | 0.9800 | C56B_2—C66B_2 | 1.505 (15) |
C25A_1—O25A_1 | 1.422 (12) | C56B_2—H56B_2 | 0.9800 |
C25A_1—C35A_1 | 1.495 (14) | C66B_2—O76B_2 | 1.29 (3) |
C25A_1—H25A_1 | 0.9800 | C66B_2—O66B_2 | 1.40 (2) |
C35A_1—O35A_1 | 1.406 (11) | OW14_3—O14W_3 | 0.64 (3) |
C35A_1—C45A_1 | 1.504 (12) | OW4_3—OW11_3i | 1.81 (3) |
C35A_1—H35A_1 | 0.9800 | OW11_3—OW4_3ii | 1.81 (3) |
C45A_1—O45A_1 | 1.442 (11) | OW25_3—OW25_3iii | 1.64 (4) |
C45A_1—C55A_1 | 1.506 (15) | O1_4—C1_4 | 1.4309 |
C45A_1—H45A_1 | 0.9800 | C1_4—C2_4 | 1.5221 |
C55A_1—O55A_1 | 1.458 (12) | C2_4—C3_4 | 1.5436 |
C55A_1—C65A_1 | 1.488 (14) | C2_4—H2A_4 | 0.9700 |
C55A_1—H55A_1 | 0.9800 | C2_4—H2B_4 | 0.9700 |
C65A_1—O65A_1 | 1.406 (16) | C3_4—C4_4 | 1.4876 |
C65A_1—H65A_1 | 0.9700 | C3_4—H3A_4 | 0.9700 |
C65A_1—HA65_1 | 0.9700 | C3_4—H3B_4 | 0.9700 |
O45A_1—C16A_1 | 1.407 (12) | C4_4—C5_4 | 1.4162 |
C16A_1—O56A_1 | 1.392 (12) | C4_4—H4A_4 | 0.9700 |
C16A_1—C26A_1 | 1.478 (14) | C4_4—H4B_4 | 0.9700 |
C16A_1—H16A_1 | 0.9800 | C5_4—C6_4 | 1.5281 |
C26A_1—O26A_1 | 1.432 (12) | C5_4—H5A_4 | 0.9700 |
C26A_1—C36A_1 | 1.509 (14) | C5_4—H5B_4 | 0.9700 |
C26A_1—H26A_1 | 0.9800 | C6_4—C7_4 | 1.5431 |
C36A_1—O36A_1 | 1.431 (11) | C6_4—H6A_4 | 0.9700 |
C36A_1—C46A_1 | 1.516 (13) | C6_4—H6B_4 | 0.9700 |
C36A_1—H36A_1 | 0.9800 | C7_4—C8_4 | 1.5235 |
C46A_1—O46A_1 | 1.446 (13) | C7_4—H7A_4 | 0.9700 |
C46A_1—C56A_1 | 1.500 (14) | C7_4—H7B_4 | 0.9700 |
C46A_1—H46A_1 | 0.9800 | C8_4—C9_4 | 1.4898 |
C56A_1—O56A_1 | 1.434 (13) | C8_4—H8A_4 | 0.9700 |
C56A_1—C66A_1 | 1.547 (15) | C8_4—H8B_4 | 0.9700 |
C56A_1—H56A_1 | 0.9800 | C9_4—C10_4 | 1.5085 |
C66A_1—O66A_1 | 1.54 (2) | C9_4—H9A_4 | 0.9700 |
C66A_1—O76A_1 | 1.62 (3) | C9_4—H9B_4 | 0.9700 |
C11B_2—O46B_2 | 1.383 (12) | C10_4—H10A_4 | 0.9600 |
C11B_2—O51B_2 | 1.413 (12) | C10_4—H10B_4 | 0.9600 |
C11B_2—C21B_2 | 1.533 (14) | C10_4—H10C_4 | 0.9600 |
C11B_2—H11B_2 | 0.9800 | O1_5—C1_5 | 1.2674 |
C21B_2—O21B_2 | 1.398 (13) | C1_5—C2_5 | 1.4222 |
C21B_2—C31B_2 | 1.508 (15) | C2_5—C3_5 | 1.5421 |
C21B_2—H21B_2 | 0.9800 | C2_5—H2A_5 | 0.9700 |
C31B_2—O31B_2 | 1.386 (11) | C2_5—H2B_5 | 0.9700 |
C31B_2—C41B_2 | 1.530 (12) | C3_5—C4_5 | 1.4263 |
C31B_2—H31B_2 | 0.9800 | C3_5—H3A_5 | 0.9700 |
C41B_2—O41B_2 | 1.432 (11) | C3_5—H3B_5 | 0.9700 |
C41B_2—C51B_2 | 1.516 (13) | C4_5—C5_5 | 1.4157 |
C41B_2—H41B_2 | 0.9800 | C4_5—H4A_5 | 0.9700 |
C51B_2—O51B_2 | 1.425 (12) | C4_5—H4B_5 | 0.9700 |
C51B_2—C61B_2 | 1.526 (14) | C5_5—C6_5 | 1.5279 |
C51B_2—H51B_2 | 0.9800 | C5_5—H5A_5 | 0.9700 |
C61B_2—O61B_2 | 1.424 (13) | C5_5—H5B_5 | 0.9700 |
C61B_2—H61B_2 | 0.9700 | C6_5—C7_5 | 1.5432 |
C61B_2—HB61_2 | 0.9700 | C6_5—H6A_5 | 0.9700 |
O41B_2—C12B_2 | 1.400 (12) | C6_5—H6B_5 | 0.9700 |
C12B_2—O52B_2 | 1.392 (12) | C7_5—C8_5 | 1.5237 |
C12B_2—C22B_2 | 1.501 (15) | C7_5—H7A_5 | 0.9700 |
C12B_2—H12B_2 | 0.9800 | C7_5—H7B_5 | 0.9700 |
C22B_2—O22B_2 | 1.449 (13) | C8_5—C9_5 | 1.4893 |
C22B_2—C32B_2 | 1.518 (15) | C8_5—H8A_5 | 0.9700 |
C22B_2—H22B_2 | 0.9800 | C8_5—H8B_5 | 0.9700 |
C32B_2—O32B_2 | 1.420 (12) | C9_5—C10_5 | 1.5153 |
C32B_2—C42B_2 | 1.537 (14) | C9_5—H9A_5 | 0.9700 |
C32B_2—H32B_2 | 0.9800 | C9_5—H9B_5 | 0.9700 |
C42B_2—O42B_2 | 1.439 (12) | C10_5—H10A_5 | 0.9600 |
C42B_2—C52B_2 | 1.521 (14) | C10_5—H10B_5 | 0.9600 |
C42B_2—H42B_2 | 0.9800 | C10_5—H10C_5 | 0.9600 |
O51A_1—C11A_1—O46A_1 | 110.3 (7) | C52B_2—C42B_2—C32B_2 | 110.4 (9) |
O51A_1—C11A_1—C21A_1 | 111.8 (7) | O42B_2—C42B_2—H42B_2 | 109.8 |
O46A_1—C11A_1—C21A_1 | 109.3 (7) | C52B_2—C42B_2—H42B_2 | 109.8 |
O51A_1—C11A_1—H11A_1 | 108.4 | C32B_2—C42B_2—H42B_2 | 109.8 |
O46A_1—C11A_1—H11A_1 | 108.4 | O52B_2—C52B_2—C42B_2 | 111.8 (8) |
C21A_1—C11A_1—H11A_1 | 108.4 | O52B_2—C52B_2—C62B_2 | 106.6 (8) |
O21A_1—C21A_1—C11A_1 | 110.6 (8) | C42B_2—C52B_2—C62B_2 | 111.5 (9) |
O21A_1—C21A_1—C31A_1 | 109.9 (7) | O52B_2—C52B_2—H52B_2 | 109.0 |
C11A_1—C21A_1—C31A_1 | 109.3 (7) | C42B_2—C52B_2—H52B_2 | 109.0 |
O21A_1—C21A_1—H21A_1 | 109.0 | C62B_2—C52B_2—H52B_2 | 109.0 |
C11A_1—C21A_1—H21A_1 | 109.0 | C12B_2—O52B_2—C52B_2 | 113.6 (7) |
C31A_1—C21A_1—H21A_1 | 109.0 | O72B_2—C62B_2—O62B_2 | 106.9 (18) |
O31A_1—C31A_1—C41A_1 | 109.2 (8) | O72B_2—C62B_2—C52B_2 | 110.4 (16) |
O31A_1—C31A_1—C21A_1 | 110.0 (7) | O62B_2—C62B_2—C52B_2 | 118.5 (13) |
C41A_1—C31A_1—C21A_1 | 107.9 (7) | O72B_2—C62B_2—O82B_2 | 135 (2) |
O31A_1—C31A_1—H31A_1 | 109.9 | O62B_2—C62B_2—O82B_2 | 28.3 (17) |
C41A_1—C31A_1—H31A_1 | 109.9 | C52B_2—C62B_2—O82B_2 | 97.9 (19) |
C21A_1—C31A_1—H31A_1 | 109.9 | C13B_2—O42B_2—C42B_2 | 119.4 (7) |
O41A_1—C41A_1—C31A_1 | 105.2 (7) | O53B_2—C13B_2—O42B_2 | 110.3 (7) |
O41A_1—C41A_1—C51A_1 | 111.2 (7) | O53B_2—C13B_2—C23B_2 | 111.1 (7) |
C31A_1—C41A_1—C51A_1 | 112.6 (7) | O42B_2—C13B_2—C23B_2 | 106.4 (7) |
O41A_1—C41A_1—H41A_1 | 109.3 | O53B_2—C13B_2—H13B_2 | 109.7 |
C31A_1—C41A_1—H41A_1 | 109.3 | O42B_2—C13B_2—H13B_2 | 109.7 |
C51A_1—C41A_1—H41A_1 | 109.3 | C23B_2—C13B_2—H13B_2 | 109.7 |
O51A_1—C51A_1—C61A_1 | 108.6 (7) | O23B_2—C23B_2—C13B_2 | 112.0 (7) |
O51A_1—C51A_1—C41A_1 | 112.3 (7) | O23B_2—C23B_2—C33B_2 | 112.9 (6) |
C61A_1—C51A_1—C41A_1 | 113.0 (8) | C13B_2—C23B_2—C33B_2 | 110.5 (7) |
O51A_1—C51A_1—H51A_1 | 107.6 | O23B_2—C23B_2—H23B_2 | 107.0 |
C61A_1—C51A_1—H51A_1 | 107.6 | C13B_2—C23B_2—H23B_2 | 107.0 |
C41A_1—C51A_1—H51A_1 | 107.6 | C33B_2—C23B_2—H23B_2 | 107.0 |
C11A_1—O51A_1—C51A_1 | 113.1 (6) | O33B_2—C33B_2—C43B_2 | 110.0 (8) |
O61A_1—C61A_1—C51A_1 | 109.7 (8) | O33B_2—C33B_2—C23B_2 | 110.2 (7) |
O61A_1—C61A_1—H61A_1 | 109.8 | C43B_2—C33B_2—C23B_2 | 110.6 (7) |
C51A_1—C61A_1—H61A_1 | 109.8 | O33B_2—C33B_2—H33B_2 | 108.7 |
O61A_1—C61A_1—HA61_1 | 109.7 | C43B_2—C33B_2—H33B_2 | 108.6 |
C51A_1—C61A_1—HA61_1 | 109.7 | C23B_2—C33B_2—H33B_2 | 108.7 |
H61A_1—C61A_1—HA61_1 | 108.2 | O43B_2—C43B_2—C33B_2 | 107.3 (7) |
C41A_1—O41A_1—C12A_1 | 119.2 (7) | O43B_2—C43B_2—C53B_2 | 106.8 (7) |
O52A_1—C12A_1—O41A_1 | 108.9 (9) | C33B_2—C43B_2—C53B_2 | 112.3 (8) |
O52A_1—C12A_1—C22A_1 | 111.3 (9) | O43B_2—C43B_2—H43B_2 | 110.1 |
O41A_1—C12A_1—C22A_1 | 106.7 (8) | C33B_2—C43B_2—H43B_2 | 110.1 |
O52A_1—C12A_1—H12A_1 | 109.9 | C53B_2—C43B_2—H43B_2 | 110.1 |
O41A_1—C12A_1—H12A_1 | 109.9 | O53B_2—C53B_2—C63B_2 | 107.1 (8) |
C22A_1—C12A_1—H12A_1 | 110.0 | O53B_2—C53B_2—C43B_2 | 112.1 (7) |
O22A_1—C22A_1—C12A_1 | 111.7 (10) | C63B_2—C53B_2—C43B_2 | 110.8 (8) |
O22A_1—C22A_1—C32A_1 | 109.4 (8) | O53B_2—C53B_2—H53B_2 | 108.9 |
C12A_1—C22A_1—C32A_1 | 110.9 (9) | C63B_2—C53B_2—H53B_2 | 108.9 |
O22A_1—C22A_1—H22A_1 | 108.2 | C43B_2—C53B_2—H53B_2 | 108.9 |
C12A_1—C22A_1—H22A_1 | 108.2 | C13B_2—O53B_2—C53B_2 | 114.3 (7) |
C32A_1—C22A_1—H22A_1 | 108.2 | O63B_2—C63B_2—C53B_2 | 113.7 (8) |
O32A_1—C32A_1—C42A_1 | 108.5 (9) | O63B_2—C63B_2—H63B_2 | 108.8 |
O32A_1—C32A_1—C22A_1 | 110.0 (8) | C53B_2—C63B_2—H63B_2 | 108.9 |
C42A_1—C32A_1—C22A_1 | 109.0 (8) | O63B_2—C63B_2—HB63_2 | 108.8 |
O32A_1—C32A_1—H32A_1 | 109.8 | C53B_2—C63B_2—HB63_2 | 108.8 |
C42A_1—C32A_1—H32A_1 | 109.8 | H63B_2—C63B_2—HB63_2 | 107.7 |
C22A_1—C32A_1—H32A_1 | 109.8 | C43B_2—O43B_2—C14B_2 | 119.3 (7) |
O42A_1—C42A_1—C32A_1 | 103.6 (8) | O54B_2—C14B_2—O43B_2 | 109.1 (7) |
O42A_1—C42A_1—C52A_1 | 109.0 (9) | O54B_2—C14B_2—C24B_2 | 111.2 (8) |
C32A_1—C42A_1—C52A_1 | 112.5 (9) | O43B_2—C14B_2—C24B_2 | 105.7 (7) |
O42A_1—C42A_1—H42A_1 | 110.5 | O54B_2—C14B_2—H14B_2 | 110.3 |
C32A_1—C42A_1—H42A_1 | 110.5 | O43B_2—C14B_2—H14B_2 | 110.3 |
C52A_1—C42A_1—H42A_1 | 110.5 | C24B_2—C14B_2—H14B_2 | 110.3 |
O52A_1—C52A_1—C42A_1 | 111.5 (9) | O24B_2—C24B_2—C14B_2 | 112.6 (9) |
O52A_1—C52A_1—C62A_1 | 106.5 (9) | O24B_2—C24B_2—C34B_2 | 112.1 (8) |
C42A_1—C52A_1—C62A_1 | 110.4 (9) | C14B_2—C24B_2—C34B_2 | 110.6 (8) |
O52A_1—C52A_1—H52A_1 | 109.5 | O24B_2—C24B_2—H24B_2 | 107.0 |
C42A_1—C52A_1—H52A_1 | 109.5 | C14B_2—C24B_2—H24B_2 | 107.0 |
C62A_1—C52A_1—H52A_1 | 109.5 | C34B_2—C24B_2—H24B_2 | 107.0 |
C12A_1—O52A_1—C52A_1 | 114.4 (7) | O34B_2—C34B_2—C24B_2 | 113.9 (7) |
O62A_1—C62A_1—O72A_1 | 28.8 (11) | O34B_2—C34B_2—C44B_2 | 107.3 (7) |
O62A_1—C62A_1—C52A_1 | 109.0 (14) | C24B_2—C34B_2—C44B_2 | 111.5 (7) |
O72A_1—C62A_1—C52A_1 | 112.7 (15) | O34B_2—C34B_2—H34B_2 | 108.0 |
C13A_1—O42A_1—C42A_1 | 119.1 (7) | C24B_2—C34B_2—H34B_2 | 108.0 |
O42A_1—C13A_1—O53A_1 | 110.3 (8) | C44B_2—C34B_2—H34B_2 | 108.0 |
O42A_1—C13A_1—C23A_1 | 106.8 (7) | O44B_2—C44B_2—C34B_2 | 107.6 (7) |
O53A_1—C13A_1—C23A_1 | 109.5 (8) | O44B_2—C44B_2—C54B_2 | 107.9 (7) |
O42A_1—C13A_1—H13A_1 | 110.1 | C34B_2—C44B_2—C54B_2 | 111.4 (7) |
O53A_1—C13A_1—H13A_1 | 110.1 | O44B_2—C44B_2—H44B_2 | 110.0 |
C23A_1—C13A_1—H13A_1 | 110.1 | C34B_2—C44B_2—H44B_2 | 110.0 |
O23A_1—C23A_1—C33A_1 | 112.7 (7) | C54B_2—C44B_2—H44B_2 | 110.0 |
O23A_1—C23A_1—C13A_1 | 111.0 (9) | O54B_2—C54B_2—C64B_2 | 106.4 (7) |
C33A_1—C23A_1—C13A_1 | 110.3 (8) | O54B_2—C54B_2—C44B_2 | 110.9 (7) |
O23A_1—C23A_1—H23A_1 | 107.5 | C64B_2—C54B_2—C44B_2 | 112.1 (8) |
C33A_1—C23A_1—H23A_1 | 107.5 | O54B_2—C54B_2—H54B_2 | 109.2 |
C13A_1—C23A_1—H23A_1 | 107.5 | C64B_2—C54B_2—H54B_2 | 109.1 |
O33A_1—C33A_1—C23A_1 | 112.3 (8) | C44B_2—C54B_2—H54B_2 | 109.1 |
O33A_1—C33A_1—C43A_1 | 109.3 (8) | C14B_2—O54B_2—C54B_2 | 115.5 (7) |
C23A_1—C33A_1—C43A_1 | 110.2 (8) | O64B_2—C64B_2—C54B_2 | 112.6 (8) |
O33A_1—C33A_1—H33A_1 | 108.3 | O64B_2—C64B_2—H64B_2 | 109.1 |
C23A_1—C33A_1—H33A_1 | 108.3 | C54B_2—C64B_2—H64B_2 | 109.1 |
C43A_1—C33A_1—H33A_1 | 108.3 | O64B_2—C64B_2—HB64_2 | 109.1 |
O43A_1—C43A_1—C53A_1 | 107.6 (8) | C54B_2—C64B_2—HB64_2 | 109.1 |
O43A_1—C43A_1—C33A_1 | 108.8 (7) | H64B_2—C64B_2—HB64_2 | 107.8 |
C53A_1—C43A_1—C33A_1 | 111.8 (8) | C44B_2—O44B_2—C15B_2 | 119.2 (7) |
O43A_1—C43A_1—H43A_1 | 109.5 | O55B_2—C15B_2—O44B_2 | 110.7 (7) |
C53A_1—C43A_1—H43A_1 | 109.6 | O55B_2—C15B_2—C25B_2 | 112.2 (7) |
C33A_1—C43A_1—H43A_1 | 109.6 | O44B_2—C15B_2—C25B_2 | 106.3 (7) |
O53A_1—C53A_1—C43A_1 | 109.4 (9) | O55B_2—C15B_2—H15B_2 | 109.2 |
O53A_1—C53A_1—C63A_1 | 105.7 (9) | O44B_2—C15B_2—H15B_2 | 109.2 |
C43A_1—C53A_1—C63A_1 | 113.2 (10) | C25B_2—C15B_2—H15B_2 | 109.2 |
O53A_1—C53A_1—H53A_1 | 109.5 | O25B_2—C25B_2—C15B_2 | 112.3 (8) |
C43A_1—C53A_1—H53A_1 | 109.5 | O25B_2—C25B_2—C35B_2 | 112.7 (8) |
C63A_1—C53A_1—H53A_1 | 109.5 | C15B_2—C25B_2—C35B_2 | 109.4 (8) |
C13A_1—O53A_1—C53A_1 | 113.7 (7) | O25B_2—C25B_2—H25B_2 | 107.4 |
O63A_1—C63A_1—O73A_1 | 114 (2) | C15B_2—C25B_2—H25B_2 | 107.4 |
O63A_1—C63A_1—C53A_1 | 116.6 (14) | C35B_2—C25B_2—H25B_2 | 107.4 |
O73A_1—C63A_1—C53A_1 | 105.1 (18) | O35B_2—C35B_2—C45B_2 | 110.4 (7) |
C14A_1—O43A_1—C43A_1 | 117.9 (7) | O35B_2—C35B_2—C25B_2 | 110.1 (8) |
O43A_1—C14A_1—O54A_1 | 111.3 (7) | C45B_2—C35B_2—C25B_2 | 109.1 (8) |
O43A_1—C14A_1—C24A_1 | 107.6 (7) | O35B_2—C35B_2—H35B_2 | 109.1 |
O54A_1—C14A_1—C24A_1 | 107.4 (8) | C45B_2—C35B_2—H35B_2 | 109.1 |
O43A_1—C14A_1—H14A_1 | 110.2 | C25B_2—C35B_2—H35B_2 | 109.1 |
O54A_1—C14A_1—H14A_1 | 110.1 | O45B_2—C45B_2—C55B_2 | 109.0 (7) |
C24A_1—C14A_1—H14A_1 | 110.1 | O45B_2—C45B_2—C35B_2 | 106.8 (7) |
C34A_1—C24A_1—O24A_1 | 109.7 (7) | C55B_2—C45B_2—C35B_2 | 111.5 (8) |
C34A_1—C24A_1—C14A_1 | 110.4 (7) | O45B_2—C45B_2—H45B_2 | 109.8 |
O24A_1—C24A_1—C14A_1 | 107.1 (8) | C55B_2—C45B_2—H45B_2 | 109.8 |
C34A_1—C24A_1—H24A_1 | 109.9 | C35B_2—C45B_2—H45B_2 | 109.8 |
O24A_1—C24A_1—H24A_1 | 109.9 | O55B_2—C55B_2—C45B_2 | 112.0 (8) |
C14A_1—C24A_1—H24A_1 | 109.9 | O55B_2—C55B_2—C65B_2 | 105.1 (8) |
O34A_1—C34A_1—C24A_1 | 109.4 (7) | C45B_2—C55B_2—C65B_2 | 113.7 (9) |
O34A_1—C34A_1—C44A_1 | 110.2 (8) | O55B_2—C55B_2—H55B_2 | 108.6 |
C24A_1—C34A_1—C44A_1 | 107.2 (7) | C45B_2—C55B_2—H55B_2 | 108.6 |
O34A_1—C34A_1—H34A_1 | 110.0 | C65B_2—C55B_2—H55B_2 | 108.6 |
C24A_1—C34A_1—H34A_1 | 110.0 | C15B_2—O55B_2—C55B_2 | 114.0 (7) |
C44A_1—C34A_1—H34A_1 | 110.0 | O65B_2—C65B_2—C55B_2 | 110.2 (12) |
O44A_1—C44A_1—C54A_1 | 107.7 (7) | O65B_2—C65B_2—H65B_2 | 109.6 |
O44A_1—C44A_1—C34A_1 | 107.0 (7) | C55B_2—C65B_2—H65B_2 | 109.6 |
C54A_1—C44A_1—C34A_1 | 113.5 (8) | O65B_2—C65B_2—HB65_2 | 109.6 |
O44A_1—C44A_1—H44A_1 | 109.5 | C55B_2—C65B_2—HB65_2 | 109.6 |
C54A_1—C44A_1—H44A_1 | 109.5 | H65B_2—C65B_2—HB65_2 | 108.1 |
C34A_1—C44A_1—H44A_1 | 109.5 | C16B_2—O45B_2—C45B_2 | 118.5 (7) |
O54A_1—C54A_1—C44A_1 | 110.6 (7) | O45B_2—C16B_2—O56B_2 | 111.2 (8) |
O54A_1—C54A_1—C64A_1 | 106.6 (7) | O45B_2—C16B_2—C26B_2 | 107.6 (7) |
C44A_1—C54A_1—C64A_1 | 113.5 (8) | O56B_2—C16B_2—C26B_2 | 108.9 (7) |
O54A_1—C54A_1—H54A_1 | 108.7 | O45B_2—C16B_2—H16B_2 | 109.7 |
C44A_1—C54A_1—H54A_1 | 108.7 | O56B_2—C16B_2—H16B_2 | 109.7 |
C64A_1—C54A_1—H54A_1 | 108.7 | C26B_2—C16B_2—H16B_2 | 109.7 |
C14A_1—O54A_1—C54A_1 | 114.3 (6) | O26B_2—C26B_2—C36B_2 | 110.6 (8) |
O64A_1—C64A_1—C54A_1 | 112.7 (8) | O26B_2—C26B_2—C16B_2 | 110.1 (8) |
O64A_1—C64A_1—H64A_1 | 109.1 | C36B_2—C26B_2—C16B_2 | 110.5 (9) |
C54A_1—C64A_1—H64A_1 | 109.1 | O26B_2—C26B_2—H26B_2 | 108.6 |
O64A_1—C64A_1—HA64_1 | 109.1 | C36B_2—C26B_2—H26B_2 | 108.5 |
C54A_1—C64A_1—HA64_1 | 109.0 | C16B_2—C26B_2—H26B_2 | 108.6 |
H64A_1—C64A_1—HA64_1 | 107.8 | O36B_2—C36B_2—C26B_2 | 110.2 (9) |
C44A_1—O44A_1—C15A_1 | 121.9 (7) | O36B_2—C36B_2—C46B_2 | 110.2 (8) |
O55A_1—C15A_1—O44A_1 | 111.5 (7) | C26B_2—C36B_2—C46B_2 | 109.7 (8) |
O55A_1—C15A_1—C25A_1 | 110.8 (8) | O36B_2—C36B_2—H36B_2 | 108.9 |
O44A_1—C15A_1—C25A_1 | 107.2 (7) | C26B_2—C36B_2—H36B_2 | 108.9 |
O55A_1—C15A_1—H15A_1 | 109.1 | C46B_2—C36B_2—H36B_2 | 108.9 |
O44A_1—C15A_1—H15A_1 | 109.1 | O46B_2—C46B_2—C56B_2 | 109.1 (8) |
C25A_1—C15A_1—H15A_1 | 109.1 | O46B_2—C46B_2—C36B_2 | 106.7 (8) |
O25A_1—C25A_1—C35A_1 | 112.7 (8) | C56B_2—C46B_2—C36B_2 | 112.8 (8) |
O25A_1—C25A_1—C15A_1 | 110.1 (8) | O46B_2—C46B_2—H46B_2 | 109.4 |
C35A_1—C25A_1—C15A_1 | 109.0 (8) | C56B_2—C46B_2—H46B_2 | 109.4 |
O25A_1—C25A_1—H25A_1 | 108.3 | C36B_2—C46B_2—H46B_2 | 109.4 |
C35A_1—C25A_1—H25A_1 | 108.3 | O56B_2—C56B_2—C46B_2 | 112.3 (9) |
C15A_1—C25A_1—H25A_1 | 108.3 | O56B_2—C56B_2—C66B_2 | 107.6 (8) |
O35A_1—C35A_1—C25A_1 | 111.2 (8) | C46B_2—C56B_2—C66B_2 | 113.8 (9) |
O35A_1—C35A_1—C45A_1 | 111.4 (7) | O56B_2—C56B_2—H56B_2 | 107.6 |
C25A_1—C35A_1—C45A_1 | 110.1 (7) | C46B_2—C56B_2—H56B_2 | 107.6 |
O35A_1—C35A_1—H35A_1 | 108.0 | C66B_2—C56B_2—H56B_2 | 107.6 |
C25A_1—C35A_1—H35A_1 | 108.0 | C16B_2—O56B_2—C56B_2 | 114.1 (6) |
C45A_1—C35A_1—H35A_1 | 108.0 | O76B_2—C66B_2—O66B_2 | 105.1 (15) |
O45A_1—C45A_1—C35A_1 | 106.5 (6) | O76B_2—C66B_2—C56B_2 | 114.4 (14) |
O45A_1—C45A_1—C55A_1 | 108.7 (8) | O66B_2—C66B_2—C56B_2 | 112.5 (12) |
C35A_1—C45A_1—C55A_1 | 113.4 (8) | C11B_2—O46B_2—C46B_2 | 120.7 (7) |
O45A_1—C45A_1—H45A_1 | 109.4 | O1_4—C1_4—C2_4 | 109.9 |
C35A_1—C45A_1—H45A_1 | 109.4 | C1_4—C2_4—C3_4 | 114.0 |
C55A_1—C45A_1—H45A_1 | 109.4 | C1_4—C2_4—H2A_4 | 108.8 |
O55A_1—C55A_1—C65A_1 | 106.0 (7) | C3_4—C2_4—H2A_4 | 108.8 |
O55A_1—C55A_1—C45A_1 | 111.7 (8) | C1_4—C2_4—H2B_4 | 108.8 |
C65A_1—C55A_1—C45A_1 | 113.5 (9) | C3_4—C2_4—H2B_4 | 108.8 |
O55A_1—C55A_1—H55A_1 | 108.5 | H2A_4—C2_4—H2B_4 | 107.6 |
C65A_1—C55A_1—H55A_1 | 108.5 | C4_4—C3_4—C2_4 | 116.8 |
C45A_1—C55A_1—H55A_1 | 108.5 | C4_4—C3_4—H3A_4 | 108.1 |
C15A_1—O55A_1—C55A_1 | 113.8 (7) | C2_4—C3_4—H3A_4 | 108.1 |
O65A_1—C65A_1—C55A_1 | 113.1 (8) | C4_4—C3_4—H3B_4 | 108.1 |
O65A_1—C65A_1—H65A_1 | 109.0 | C2_4—C3_4—H3B_4 | 108.1 |
C55A_1—C65A_1—H65A_1 | 109.0 | H3A_4—C3_4—H3B_4 | 107.3 |
O65A_1—C65A_1—HA65_1 | 108.9 | C5_4—C4_4—C3_4 | 113.7 |
C55A_1—C65A_1—HA65_1 | 109.0 | C5_4—C4_4—H4A_4 | 108.8 |
H65A_1—C65A_1—HA65_1 | 107.8 | C3_4—C4_4—H4A_4 | 108.8 |
C16A_1—O45A_1—C45A_1 | 119.5 (7) | C5_4—C4_4—H4B_4 | 108.8 |
O56A_1—C16A_1—O45A_1 | 110.0 (8) | C3_4—C4_4—H4B_4 | 108.8 |
O56A_1—C16A_1—C26A_1 | 110.6 (7) | H4A_4—C4_4—H4B_4 | 107.7 |
O45A_1—C16A_1—C26A_1 | 108.1 (7) | C4_4—C5_4—C6_4 | 119.0 |
O56A_1—C16A_1—H16A_1 | 109.4 | C4_4—C5_4—H5A_4 | 107.6 |
O45A_1—C16A_1—H16A_1 | 109.3 | C6_4—C5_4—H5A_4 | 107.6 |
C26A_1—C16A_1—H16A_1 | 109.4 | C4_4—C5_4—H5B_4 | 107.6 |
O26A_1—C26A_1—C16A_1 | 110.2 (8) | C6_4—C5_4—H5B_4 | 107.6 |
O26A_1—C26A_1—C36A_1 | 111.5 (8) | H5A_4—C5_4—H5B_4 | 107.0 |
C16A_1—C26A_1—C36A_1 | 110.3 (8) | C5_4—C6_4—C7_4 | 132.0 |
O26A_1—C26A_1—H26A_1 | 108.2 | C5_4—C6_4—H6A_4 | 104.2 |
C16A_1—C26A_1—H26A_1 | 108.2 | C7_4—C6_4—H6A_4 | 104.2 |
C36A_1—C26A_1—H26A_1 | 108.2 | C5_4—C6_4—H6B_4 | 104.2 |
O36A_1—C36A_1—C26A_1 | 110.8 (7) | C7_4—C6_4—H6B_4 | 104.2 |
O36A_1—C36A_1—C46A_1 | 111.4 (7) | H6A_4—C6_4—H6B_4 | 105.6 |
C26A_1—C36A_1—C46A_1 | 108.3 (7) | C8_4—C7_4—C6_4 | 118.5 |
O36A_1—C36A_1—H36A_1 | 108.7 | C8_4—C7_4—H7A_4 | 107.7 |
C26A_1—C36A_1—H36A_1 | 108.8 | C6_4—C7_4—H7A_4 | 107.7 |
C46A_1—C36A_1—H36A_1 | 108.8 | C8_4—C7_4—H7B_4 | 107.7 |
O46A_1—C46A_1—C56A_1 | 108.5 (8) | C6_4—C7_4—H7B_4 | 107.7 |
O46A_1—C46A_1—C36A_1 | 107.2 (7) | H7A_4—C7_4—H7B_4 | 107.1 |
C56A_1—C46A_1—C36A_1 | 112.0 (8) | C9_4—C8_4—C7_4 | 112.2 |
O46A_1—C46A_1—H46A_1 | 109.7 | C9_4—C8_4—H8A_4 | 109.2 |
C56A_1—C46A_1—H46A_1 | 109.7 | C7_4—C8_4—H8A_4 | 109.2 |
C36A_1—C46A_1—H46A_1 | 109.7 | C9_4—C8_4—H8B_4 | 109.2 |
O56A_1—C56A_1—C46A_1 | 111.5 (8) | C7_4—C8_4—H8B_4 | 109.2 |
O56A_1—C56A_1—C66A_1 | 106.9 (9) | H8A_4—C8_4—H8B_4 | 107.9 |
C46A_1—C56A_1—C66A_1 | 112.7 (9) | C8_4—C9_4—C10_4 | 129.6 |
O56A_1—C56A_1—H56A_1 | 108.5 | C8_4—C9_4—H9A_4 | 104.9 |
C46A_1—C56A_1—H56A_1 | 108.5 | C10_4—C9_4—H9A_4 | 104.9 |
C66A_1—C56A_1—H56A_1 | 108.5 | C8_4—C9_4—H9B_4 | 104.9 |
C16A_1—O56A_1—C56A_1 | 113.5 (7) | C10_4—C9_4—H9B_4 | 104.9 |
O66A_1—C66A_1—C56A_1 | 107.3 (11) | H9A_4—C9_4—H9B_4 | 105.8 |
O66A_1—C66A_1—O76A_1 | 127.3 (14) | C9_4—C10_4—H10A_4 | 109.5 |
C56A_1—C66A_1—O76A_1 | 105.4 (13) | C9_4—C10_4—H10B_4 | 109.5 |
C11A_1—O46A_1—C46A_1 | 120.3 (7) | H10A_4—C10_4—H10B_4 | 109.5 |
O46B_2—C11B_2—O51B_2 | 112.0 (8) | C9_4—C10_4—H10C_4 | 109.5 |
O46B_2—C11B_2—C21B_2 | 107.3 (7) | H10A_4—C10_4—H10C_4 | 109.5 |
O51B_2—C11B_2—C21B_2 | 110.1 (8) | H10B_4—C10_4—H10C_4 | 109.5 |
O46B_2—C11B_2—H11B_2 | 109.1 | O1_5—C1_5—C2_5 | 124.0 |
O51B_2—C11B_2—H11B_2 | 109.1 | C1_5—C2_5—C3_5 | 117.6 |
C21B_2—C11B_2—H11B_2 | 109.1 | C1_5—C2_5—H2A_5 | 107.9 |
O21B_2—C21B_2—C31B_2 | 109.7 (8) | C3_5—C2_5—H2A_5 | 107.9 |
O21B_2—C21B_2—C11B_2 | 110.8 (9) | C1_5—C2_5—H2B_5 | 107.9 |
C31B_2—C21B_2—C11B_2 | 108.8 (7) | C3_5—C2_5—H2B_5 | 107.9 |
O21B_2—C21B_2—H21B_2 | 109.2 | H2A_5—C2_5—H2B_5 | 107.2 |
C31B_2—C21B_2—H21B_2 | 109.2 | C4_5—C3_5—C2_5 | 132.1 |
C11B_2—C21B_2—H21B_2 | 109.2 | C4_5—C3_5—H3A_5 | 104.2 |
O31B_2—C31B_2—C21B_2 | 111.9 (7) | C2_5—C3_5—H3A_5 | 104.2 |
O31B_2—C31B_2—C41B_2 | 110.8 (7) | C4_5—C3_5—H3B_5 | 104.2 |
C21B_2—C31B_2—C41B_2 | 109.1 (7) | C2_5—C3_5—H3B_5 | 104.2 |
O31B_2—C31B_2—H31B_2 | 108.3 | H3A_5—C3_5—H3B_5 | 105.5 |
C21B_2—C31B_2—H31B_2 | 108.3 | C5_5—C4_5—C3_5 | 120.9 |
C41B_2—C31B_2—H31B_2 | 108.3 | C5_5—C4_5—H4A_5 | 107.1 |
O41B_2—C41B_2—C51B_2 | 109.8 (7) | C3_5—C4_5—H4A_5 | 107.1 |
O41B_2—C41B_2—C31B_2 | 106.9 (7) | C5_5—C4_5—H4B_5 | 107.1 |
C51B_2—C41B_2—C31B_2 | 113.5 (8) | C3_5—C4_5—H4B_5 | 107.1 |
O41B_2—C41B_2—H41B_2 | 108.9 | H4A_5—C4_5—H4B_5 | 106.8 |
C51B_2—C41B_2—H41B_2 | 108.9 | C4_5—C5_5—C6_5 | 119.0 |
C31B_2—C41B_2—H41B_2 | 108.9 | C4_5—C5_5—H5A_5 | 107.6 |
O51B_2—C51B_2—C41B_2 | 112.2 (7) | C6_5—C5_5—H5A_5 | 107.6 |
O51B_2—C51B_2—C61B_2 | 105.6 (7) | C4_5—C5_5—H5B_5 | 107.6 |
C41B_2—C51B_2—C61B_2 | 114.2 (8) | C6_5—C5_5—H5B_5 | 107.6 |
O51B_2—C51B_2—H51B_2 | 108.2 | H5A_5—C5_5—H5B_5 | 107.0 |
C41B_2—C51B_2—H51B_2 | 108.2 | C5_5—C6_5—C7_5 | 132.0 |
C61B_2—C51B_2—H51B_2 | 108.2 | C5_5—C6_5—H6A_5 | 104.2 |
C11B_2—O51B_2—C51B_2 | 113.3 (7) | C7_5—C6_5—H6A_5 | 104.2 |
O61B_2—C61B_2—C51B_2 | 111.4 (8) | C5_5—C6_5—H6B_5 | 104.2 |
O61B_2—C61B_2—H61B_2 | 109.4 | C7_5—C6_5—H6B_5 | 104.2 |
C51B_2—C61B_2—H61B_2 | 109.4 | H6A_5—C6_5—H6B_5 | 105.6 |
O61B_2—C61B_2—HB61_2 | 109.3 | C8_5—C7_5—C6_5 | 118.5 |
C51B_2—C61B_2—HB61_2 | 109.3 | C8_5—C7_5—H7A_5 | 107.7 |
H61B_2—C61B_2—HB61_2 | 108.0 | C6_5—C7_5—H7A_5 | 107.7 |
C12B_2—O41B_2—C41B_2 | 121.6 (6) | C8_5—C7_5—H7B_5 | 107.7 |
O41B_2—C12B_2—O52B_2 | 111.0 (8) | C6_5—C7_5—H7B_5 | 107.7 |
O41B_2—C12B_2—C22B_2 | 109.4 (8) | H7A_5—C7_5—H7B_5 | 107.1 |
O52B_2—C12B_2—C22B_2 | 111.0 (9) | C9_5—C8_5—C7_5 | 112.2 |
O41B_2—C12B_2—H12B_2 | 108.5 | C9_5—C8_5—H8A_5 | 109.2 |
O52B_2—C12B_2—H12B_2 | 108.5 | C7_5—C8_5—H8A_5 | 109.2 |
C22B_2—C12B_2—H12B_2 | 108.5 | C9_5—C8_5—H8B_5 | 109.2 |
O22B_2—C22B_2—C12B_2 | 111.1 (9) | C7_5—C8_5—H8B_5 | 109.2 |
O22B_2—C22B_2—C32B_2 | 110.4 (8) | H8A_5—C8_5—H8B_5 | 107.9 |
C12B_2—C22B_2—C32B_2 | 108.7 (8) | C8_5—C9_5—C10_5 | 113.5 |
O22B_2—C22B_2—H22B_2 | 108.9 | C8_5—C9_5—H9A_5 | 108.9 |
C12B_2—C22B_2—H22B_2 | 108.9 | C10_5—C9_5—H9A_5 | 108.9 |
C32B_2—C22B_2—H22B_2 | 108.9 | C8_5—C9_5—H9B_5 | 108.9 |
O32B_2—C32B_2—C22B_2 | 111.2 (8) | C10_5—C9_5—H9B_5 | 108.9 |
O32B_2—C32B_2—C42B_2 | 108.6 (8) | H9A_5—C9_5—H9B_5 | 107.7 |
C22B_2—C32B_2—C42B_2 | 108.5 (8) | C9_5—C10_5—H10A_5 | 109.5 |
O32B_2—C32B_2—H32B_2 | 109.5 | C9_5—C10_5—H10B_5 | 109.5 |
C22B_2—C32B_2—H32B_2 | 109.5 | H10A_5—C10_5—H10B_5 | 109.5 |
C42B_2—C32B_2—H32B_2 | 109.5 | C9_5—C10_5—H10C_5 | 109.5 |
O42B_2—C42B_2—C52B_2 | 109.8 (7) | H10A_5—C10_5—H10C_5 | 109.5 |
O42B_2—C42B_2—C32B_2 | 107.2 (7) | H10B_5—C10_5—H10C_5 | 109.5 |
Symmetry codes: (i) −x+3/2, y+1/2, −z+2; (ii) −x+3/2, y−1/2, −z+2; (iii) −x+1, y, −z+2. |
Experimental details
(C11neutron) | (c11Xray) | (c10Xray) | |
Crystal data | |||
Chemical formula | C80.75H175.50O82.25 | C79.46H120.12O73.55 | C78.5H86.4O73.2 |
Mr | 2464 | 2255.22 | 2221.67 |
Crystal system, space group | Monoclinic, C2 | Monoclinic, C2 | Monoclinic, C2 |
Temperature (K) | 20 | 277 | 277 |
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) |
V (Å3) | 12154.0 (3) | 12306 (2) | 12307 (2) |
Z | 4 | 4 | 4 |
Radiation type | Neutron, λ = 1.46160 Å | Synchrotron, λ = 0.97260 Å | Synchrotron, λ = 0.97260 Å |
µ (mm−1) | 0.28 | 0.24 | 0.24 |
Crystal size (mm) | 3.40 × 1.48 × 1.27 | 0.4 × 0.2 × 0.2 | 0.35 × 0.15 × 0.15 |
Data collection | |||
Diffractometer | D19 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 |
Rint | 0.121 | 0.023 | 0.000 |
θmax (°) | 80.5 | 28.6 | 28.6 |
(sin θ/λ)max (Å−1) | 0.675 | 0.492 | 0.492 |
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 reflections | 13268 | 5941 | 5872 |
No. of parameters | 2382 | 1410 | 1239 |
No. of restraints | 119 | 201 | 1 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement | H atoms treated by a mixture of independent and constrained refinement | H 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 Å−3) | 1.50, −1.03 | 0.55, −0.28 | 0.49, −0.39 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 |
Absolute structure parameter | 10 (10) | 0 (10) | 10 (10) |
Computer programs: ILL HKLGEN, MAD, ILL RAFD19, ILL RETREAT, DENZO SCALEPACK, SHELXL97 (Sheldrick, 1997).
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