A detailed crystal structure study of the dimeric inclusion complex of β-cyclodextrin (βCD) with 1,12-dodecanedioic acid is presented [IUPAC name: β-cyclodextrin–1,12-dodecanedioic acid (2/1)]. The structure was solved with synchrotron high-resolution data (0.65 Å) at 100 K [crystal data:
P1,
Z = 1,
a = 18.153 (7),
b = 15.456 (8),
c = 15.251 (4) Å, α = 102.81 (2), β = 113.13 (2), γ = 99.90 (3)°,
V = 3673 (3) Å
3,
R = 0.0474 for 25 134 unique reflections with
I > 2σ(
I)]. Moreover, the room-temperature structure is used for comparison [crystal data:
P1,
Z = 1,
a = 18.220 (3),
b = 15.488 (3),
c = 15.409 (3) Å, α = 102.903 (6), β = 113.122 (5), γ = 99.708 (5)°,
V = 3735.2 (12) Å
3,
R = 0.0828 for 8235 unique reflections with
I > 2σ(
I)]. Combining the high-resolution data and the low-temperature made possible the location of the disordered guest molecule, 1,12-dodecanedioic acid, inside the wide cavity of the macrocycle formed by two βCD monomers. Moreover, almost all the H atoms of the βCD macrocycle and many of the water molecules have been located in the low-temperature structure. Thus, for the first time, it has been possible to show in detail, up to now only given by neutron diffraction data, that two βCD monomers self-assemble through O3
O3 intermolecular hydrogen bonds to form the βCD dimer, as well as describe the hydrogen-bonding scheme between the dimer's hydroxyl groups among themselves and with water molecules in the lattice. The long guest threads through two host molecules forming a [3]pseudorotaxane. Its polar carboxyl groups, fully hydrated at the primary faces of the βCD dimers, influence their packing so that those faces are exposed to the solvent. This is in contrast to the packing of the β-cyclodextrin complexes of the corresponding aliphatic monoacids, where the dimeric complexes form channels in order to isolate the terminal methyl group from the water environment of the lattice.
Supporting information
CCDC references: 144379; 144380
Data collection: DENZO (Otwinowski, 1997) for LT; CRYSTAL LOGIC (Strause, unpublished) for RT. Cell refinement: DENZO (Otwinowski, 1997) for LT; CRYSTAL LOGIC (Strause, unpublished) for RT. Data reduction: SCALEPACK (Otwinowski, 1997) for LT; CRYSTAL LOGIC (Strause, unpublished) for RT. For both compounds, program(s) used to solve structure: isomorphous molecular replacement; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Program O (Jones & Kjeldgaad, 1993); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).
(LT) cyclomaltoheptaose + 1,12-dodecanedioic acid inclusion complex
top
Crystal data top
2(C42H70O35)·C12H22O4·1.16(C2H6O)·27.46(H2O) | V = 3673 (3) Å3 |
Mr = 3048.57 | Z = 1 |
Triclinic, P1 | F(000) = 1635 |
Hall symbol: P 1 | Dx = 1.378 Mg m−3 |
a = 18.153 (7) Å | Synchrotron radiation, λ = 0.6500 Å |
b = 15.456 (8) Å | µ = 0.13 mm−1 |
c = 15.251 (4) Å | T = 100 K |
α = 102.81 (2)° | Diamond shaped, colorless |
β = 113.130 (19)° | 0.6 × 0.4 × 0.2 mm |
γ = 99.90 (3)° | |
Data collection top
MAR image plate diffractometer | Rint = 0.041 |
Radiation source: synchrotron | θmax = 30.0°, θmin = 1.2° |
25720 measured reflections | h = 0→27 |
25720 independent reflections | k = −23→23 |
25134 reflections with I > 2σ(I) | l = −20→20 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full with fixed elements per cycle | Hydrogen site location: difmap + geom |
R[F2 > 2σ(F2)] = 0.047 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.138 | Calculated w = 1/[σ2(Fo2) + (0.0948P)2 + 0.9466P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 4.788 |
25720 reflections | Δρmax = 1.05 e Å−3 |
2748 parameters | Δρmin = −0.75 e Å−3 |
124 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: isomorphous molecular replacement | Absolute structure parameter: −0.2 (3) |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
CA11 | 0.2661 (2) | 0.1806 (3) | 0.6360 (3) | 0.0189 (3) | |
HA11 | 0.264 (2) | 0.1673 (19) | 0.699 (3) | 0.018 (7)* | |
CA21 | 0.3339 (2) | 0.1442 (3) | 0.6183 (3) | 0.0190 (3) | |
HA21 | 0.321 (2) | 0.075 (3) | 0.602 (3) | 0.027 (9)* | |
OA21 | 0.4135 (2) | 0.1940 (3) | 0.7005 (3) | 0.0227 (3) | |
HO21 | 0.430 (3) | 0.161 (3) | 0.730 (3) | 0.053 (14)* | |
CA31 | 0.3325 (2) | 0.1533 (3) | 0.5212 (3) | 0.0181 (3) | |
HA31 | 0.347 (2) | 0.218 (2) | 0.536 (3) | 0.016 (7)* | |
OA31 | 0.3931 (2) | 0.1175 (3) | 0.5004 (3) | 0.0230 (3) | |
HO31A | 0.438 (2) | 0.143 (3) | 0.560 (3) | 0.021 (8)* | |
CA41 | 0.2462 (2) | 0.0977 (3) | 0.4359 (3) | 0.0178 (3) | |
HA41 | 0.240 (3) | 0.037 (3) | 0.429 (3) | 0.034 (10)* | |
OA41 | 0.2432 (2) | 0.1113 (3) | 0.3449 (3) | 0.0193 (3) | |
CA51 | 0.1788 (2) | 0.1329 (3) | 0.4574 (3) | 0.0193 (3) | |
HA51 | 0.180 (2) | 0.188 (3) | 0.449 (3) | 0.025 (8)* | |
OA51 | 0.1867 (2) | 0.1319 (3) | 0.5544 (3) | 0.0210 (3) | |
CA61 | 0.0910 (2) | 0.0719 (3) | 0.3840 (3) | 0.0240 (4) | |
H611A | 0.081 (2) | 0.061 (3) | 0.309 (3) | 0.028 (9)* | |
H612B | 0.050 (3) | 0.096 (3) | 0.392 (4) | 0.043 (11)* | |
OA61 | 0.0782 (2) | −0.0170 (3) | 0.3990 (3) | 0.0285 (4) | |
CA12 | 0.2178 (2) | 0.0319 (3) | 0.2602 (3) | 0.0187 (3) | |
HA12 | 0.199 (2) | −0.021 (2) | 0.270 (3) | 0.015 (7)* | |
CA22 | 0.2876 (2) | 0.0350 (3) | 0.2278 (3) | 0.0209 (3) | |
HA22 | 0.267 (2) | −0.019 (2) | 0.165 (3) | 0.019 (7)* | |
OA22 | 0.3622 (2) | 0.0305 (3) | 0.3038 (3) | 0.0249 (3) | |
HO22A | 0.359 (3) | 0.059 (3) | 0.348 (4) | 0.037 (11)* | |
CA32 | 0.3019 (2) | 0.1217 (3) | 0.1975 (3) | 0.0199 (3) | |
HA32 | 0.3177 (18) | 0.173 (2) | 0.254 (2) | 0.006 (5)* | |
OA32 | 0.3636 (2) | 0.1250 (3) | 0.1613 (3) | 0.0268 (3) | |
HO32 | 0.410 (5) | 0.139 (5) | 0.191 (6) | 0.09 (2)* | |
CA42 | 0.2205 (2) | 0.1213 (3) | 0.1141 (3) | 0.0181 (3) | |
HA42 | 0.205 (2) | 0.071 (2) | 0.058 (3) | 0.013 (6)* | |
OA42 | 0.2338 (2) | 0.2092 (3) | 0.0979 (3) | 0.0183 (3) | |
CA52 | 0.1503 (2) | 0.1092 (3) | 0.1461 (3) | 0.0174 (3) | |
HA52A | 0.162 (3) | 0.164 (3) | 0.202 (4) | 0.038 (11)* | |
OA52 | 0.1435 (2) | 0.0297 (3) | 0.1796 (3) | 0.0198 (3) | |
CA62 | 0.0657 (2) | 0.0928 (3) | 0.0588 (3) | 0.0203 (3) | |
H621A | 0.0441 (16) | 0.0356 (18) | 0.004 (2) | 0.002 (5)* | |
H622A | 0.068 (3) | 0.138 (3) | 0.032 (3) | 0.028 (9)* | |
OA62 | 0.0025 (2) | 0.0899 (3) | 0.0921 (3) | 0.0209 (3) | |
HO62A | −0.014 (7) | 0.035 (9) | 0.098 (8) | 0.19 (4)* | |
CA13 | 0.2145 (2) | 0.2121 (3) | −0.0006 (3) | 0.0172 (3) | |
HA13 | 0.201 (2) | 0.156 (3) | −0.042 (3) | 0.025 (8)* | |
CA23 | 0.2934 (2) | 0.2724 (3) | 0.0049 (3) | 0.0176 (3) | |
HA23 | 0.279 (3) | 0.277 (3) | −0.062 (4) | 0.034 (10)* | |
OA23 | 0.3604 (2) | 0.2324 (3) | 0.0349 (3) | 0.0235 (3) | |
HO23 | 0.357 (3) | 0.210 (4) | 0.070 (5) | 0.050 (14)* | |
CA33 | 0.3146 (2) | 0.3697 (3) | 0.0758 (3) | 0.0155 (3) | |
HA33 | 0.3179 (19) | 0.362 (2) | 0.1367 (17) | 0.013 (6)* | |
OA33 | 0.3866 (2) | 0.4276 (3) | 0.0799 (3) | 0.0190 (3) | |
HO33 | 0.392 (6) | 0.475 (7) | 0.089 (8) | 0.11 (3)* | |
CA43 | 0.2402 (2) | 0.4073 (3) | 0.0340 (3) | 0.0146 (3) | |
HA43 | 0.2319 (19) | 0.4126 (17) | −0.029 (2) | 0.009 (6)* | |
OA43 | 0.2589 (2) | 0.4960 (3) | 0.1053 (3) | 0.0159 (2) | |
CA53 | 0.1597 (2) | 0.3422 (3) | 0.0204 (3) | 0.0165 (3) | |
HA53 | 0.161 (2) | 0.343 (3) | 0.091 (3) | 0.022 (8)* | |
OA53 | 0.1470 (2) | 0.2486 (3) | −0.0378 (3) | 0.0172 (2) | |
CA63 | 0.0821 (2) | 0.3688 (3) | −0.0377 (3) | 0.0197 (3) | |
H631c | 0.029 (2) | 0.322 (3) | −0.052 (3) | 0.024 (8)* | |
H632c | 0.079 (3) | 0.437 (3) | 0.000 (3) | 0.043 (11)* | |
OA63 | 0.0766 (2) | 0.3725 (3) | −0.1325 (3) | 0.0253 (3) | |
HO63A | 0.069 (3) | 0.413 (3) | −0.146 (3) | 0.045 (13)* | |
CA14 | 0.2454 (2) | 0.5705 (3) | 0.0664 (3) | 0.0159 (3) | |
HA14 | 0.225 (2) | 0.5481 (18) | −0.003 (3) | 0.014 (7)* | |
CA24 | 0.3280 (2) | 0.6476 (3) | 0.1156 (3) | 0.0165 (3) | |
HA24 | 0.3152 (19) | 0.691 (2) | 0.084 (2) | 0.011 (6)* | |
OA24 | 0.3898 (2) | 0.6123 (3) | 0.0977 (3) | 0.0182 (2) | |
HO24 | 0.427 (3) | 0.648 (3) | 0.093 (4) | 0.038 (11)* | |
CA34 | 0.3556 (2) | 0.6899 (3) | 0.2278 (3) | 0.0158 (3) | |
HA34 | 0.368 (2) | 0.641 (3) | 0.266 (3) | 0.026 (8)* | |
OA34 | 0.4288 (2) | 0.7674 (3) | 0.2724 (3) | 0.0222 (3) | |
HO34A | 0.484 (6) | 0.764 (6) | 0.283 (7) | 0.11 (3)* | |
CA44 | 0.2853 (2) | 0.7230 (3) | 0.2410 (3) | 0.0147 (3) | |
HA44 | 0.2787 (17) | 0.7682 (17) | 0.2130 (19) | 0.005 (5)* | |
OA44 | 0.3084 (2) | 0.7582 (3) | 0.3456 (3) | 0.0149 (2) | |
CA54 | 0.2047 (2) | 0.6427 (3) | 0.1891 (3) | 0.0172 (3) | |
HA54 | 0.210 (2) | 0.597 (3) | 0.223 (3) | 0.021 (8)* | |
OA54 | 0.1835 (2) | 0.6038 (3) | 0.0844 (3) | 0.0182 (3) | |
CA64 | 0.1309 (2) | 0.6734 (3) | 0.1928 (3) | 0.0241 (4) | |
H641c | 0.141 (3) | 0.689 (3) | 0.265 (3) | 0.028 (9)* | |
H642c | 0.082 (3) | 0.630 (3) | 0.149 (4) | 0.043 (12)* | |
OA64 | 0.1208 (2) | 0.7482 (3) | 0.1525 (3) | 0.0345 (4) | |
CA15 | 0.3094 (2) | 0.8510 (3) | 0.3842 (3) | 0.0132 (3) | |
HA15 | 0.3032 (17) | 0.8818 (17) | 0.3349 (19) | 0.005 (5)* | |
CA25 | 0.3936 (2) | 0.9001 (3) | 0.4766 (3) | 0.0140 (3) | |
HA25 | 0.3935 (16) | 0.9580 (18) | 0.500 (2) | 0.001 (5)* | |
OA25 | 0.4607 (2) | 0.9037 (3) | 0.4504 (3) | 0.0174 (2) | |
HO25A | 0.452 (2) | 0.862 (3) | 0.413 (3) | 0.024 (8)* | |
CA35 | 0.4017 (2) | 0.8515 (3) | 0.5549 (3) | 0.0160 (3) | |
HA35 | 0.401 (2) | 0.787 (2) | 0.528 (3) | 0.013 (6)* | |
OA35 | 0.4774 (2) | 0.9004 (3) | 0.6449 (3) | 0.0235 (3) | |
HO35A | 0.480 (4) | 0.880 (3) | 0.682 (5) | 0.056 (15)* | |
CA45 | 0.3278 (2) | 0.8504 (3) | 0.5793 (3) | 0.0131 (3) | |
HA45 | 0.333 (2) | 0.912 (3) | 0.613 (2) | 0.021 (7)* | |
OA45 | 0.3312 (2) | 0.7913 (3) | 0.6403 (3) | 0.0163 (2) | |
CA55 | 0.2434 (2) | 0.8128 (3) | 0.4849 (3) | 0.0147 (3) | |
HA55 | 0.232 (2) | 0.743 (2) | 0.456 (3) | 0.020 (7)* | |
OA55 | 0.2433 (2) | 0.8558 (3) | 0.4102 (3) | 0.0150 (2) | |
CA65 | 0.1720 (2) | 0.8312 (3) | 0.5076 (3) | 0.0171 (3) | |
H651c | 0.170 (2) | 0.802 (3) | 0.549 (3) | 0.021 (8)* | |
H652c | 0.124 (2) | 0.8103 (19) | 0.446 (3) | 0.015 (6)* | |
OA65 | 0.1873 (2) | 0.9278 (3) | 0.5549 (3) | 0.0201 (3) | |
HO65A | 0.162 (3) | 0.953 (2) | 0.521 (3) | 0.035 (10)* | |
CA16 | 0.3274 (2) | 0.8252 (3) | 0.7320 (3) | 0.0188 (3) | |
HA16 | 0.3199 (19) | 0.889 (2) | 0.737 (2) | 0.011 (6)* | |
CA26 | 0.4064 (2) | 0.8206 (3) | 0.8169 (3) | 0.0183 (3) | |
HA26 | 0.408 (2) | 0.849 (3) | 0.882 (3) | 0.020 (7)* | |
OA26 | 0.4793 (2) | 0.8742 (3) | 0.8192 (3) | 0.0211 (3) | |
CA36 | 0.4071 (2) | 0.7202 (3) | 0.8030 (3) | 0.0179 (3) | |
HA36 | 0.4085 (18) | 0.693 (2) | 0.739 (2) | 0.012 (6)* | |
OA36 | 0.4770 (2) | 0.7140 (3) | 0.8853 (3) | 0.0238 (3) | |
HO36A | 0.517 (4) | 0.750 (7) | 0.876 (4) | 0.11 (3)* | |
CA46 | 0.3266 (2) | 0.6648 (3) | 0.7973 (3) | 0.0184 (3) | |
HA46 | 0.337 (3) | 0.693 (3) | 0.864 (4) | 0.038 (11)* | |
OA46 | 0.3252 (2) | 0.5700 (3) | 0.7775 (3) | 0.0175 (2) | |
CA56 | 0.2503 (2) | 0.6749 (3) | 0.7129 (3) | 0.0221 (4) | |
HA56 | 0.248 (2) | 0.646 (3) | 0.639 (3) | 0.020 (7)* | |
OA56 | 0.2550 (2) | 0.7715 (3) | 0.7297 (3) | 0.0240 (3) | |
CA66 | 0.1688 (3) | 0.6269 (3) | 0.7096 (4) | 0.0358 (6) | |
HA66A | 0.165 (3) | 0.551 (4) | 0.688 (4) | 0.048 (13)* | |
OA66A | 0.1778 (3) | 0.6441 (4) | 0.8128 (5) | 0.0358 (8) | 0.53 |
HO66A | 0.215 (6) | 0.707 (7) | 0.880 (7) | 0.045* | 0.53 |
HA66B | 0.173 (7) | 0.657 (8) | 0.798 (9) | 0.045* | 0.47 |
OA66B | 0.0951 (3) | 0.6341 (5) | 0.6201 (6) | 0.0538 (16) | 0.47 |
CA17 | 0.3155 (2) | 0.5253 (3) | 0.8459 (3) | 0.0151 (3) | |
HA17 | 0.3141 (19) | 0.561 (2) | 0.896 (2) | 0.010 (6)* | |
CA27 | 0.3865 (2) | 0.4811 (3) | 0.8799 (3) | 0.0155 (3) | |
HA27 | 0.3817 (19) | 0.449 (2) | 0.924 (2) | 0.011 (6)* | |
OA27 | 0.4659 (2) | 0.5490 (3) | 0.9328 (3) | 0.0199 (3) | |
HO27A | 0.466 (3) | 0.589 (3) | 0.909 (3) | 0.030 (9)* | |
CA37 | 0.3798 (2) | 0.4091 (3) | 0.7890 (3) | 0.0169 (3) | |
HA37 | 0.3832 (19) | 0.437 (2) | 0.742 (2) | 0.011 (6)* | |
OA37 | 0.4446 (2) | 0.3659 (3) | 0.8219 (3) | 0.0250 (3) | |
HO37A | 0.448 (7) | 0.304 (4) | 0.754 (8) | 0.14 (4)* | |
CA47 | 0.2937 (2) | 0.3382 (3) | 0.7393 (3) | 0.0160 (3) | |
HA47 | 0.2907 (19) | 0.3044 (18) | 0.784 (2) | 0.011 (6)* | |
OA47 | 0.2850 (2) | 0.2766 (3) | 0.6483 (3) | 0.0174 (2) | |
CA57 | 0.2233 (2) | 0.3844 (3) | 0.7142 (3) | 0.0173 (3) | |
HA57 | 0.221 (2) | 0.409 (2) | 0.661 (3) | 0.016 (7)* | |
OA57 | 0.2371 (2) | 0.4576 (3) | 0.8012 (3) | 0.0170 (2) | |
CA67 | 0.1384 (2) | 0.3169 (3) | 0.6806 (3) | 0.0212 (4) | |
H671d | 0.129 (2) | 0.268 (2) | 0.623 (3) | 0.018 (7)* | |
H672d | 0.099 (2) | 0.355 (3) | 0.667 (3) | 0.023 (8)* | |
OA67 | 0.1385 (2) | 0.2745 (3) | 0.7547 (3) | 0.0274 (3) | |
CB11 | 0.7383 (2) | 0.3159 (3) | 0.8866 (3) | 0.0185 (3) | |
HB11 | 0.744 (2) | 0.263 (2) | 0.900 (3) | 0.018 (7)* | |
CB21 | 0.6705 (2) | 0.3458 (3) | 0.9104 (3) | 0.0185 (3) | |
HB21 | 0.685 (2) | 0.361 (3) | 0.975 (3) | 0.038 (10)* | |
OB21 | 0.5921 (2) | 0.2786 (3) | 0.8444 (3) | 0.0236 (3) | |
HO21B | 0.565 (2) | 0.269 (2) | 0.879 (3) | 0.026 (8)* | |
CB31 | 0.6685 (2) | 0.4404 (3) | 0.8981 (3) | 0.0164 (3) | |
HB31 | 0.656 (2) | 0.444 (3) | 0.830 (3) | 0.022 (8)* | |
OB31 | 0.6091 (2) | 0.4727 (3) | 0.9246 (3) | 0.0204 (3) | |
HO31B | 0.541 (6) | 0.435 (6) | 0.878 (7) | 0.12 (3)* | |
CB41 | 0.7546 (2) | 0.5087 (3) | 0.9685 (3) | 0.0157 (3) | |
HB41 | 0.765 (2) | 0.5121 (18) | 1.039 (3) | 0.016 (7)* | |
OB41 | 0.7540 (2) | 0.5960 (3) | 0.9517 (3) | 0.0167 (2) | |
CB51 | 0.8219 (2) | 0.4742 (3) | 0.9464 (3) | 0.0170 (3) | |
HB51 | 0.817 (2) | 0.478 (3) | 0.889 (3) | 0.023 (8)* | |
OB51 | 0.8171 (2) | 0.3812 (3) | 0.9511 (3) | 0.0209 (3) | |
CB61 | 0.9099 (2) | 0.5319 (3) | 1.0232 (3) | 0.0206 (3) | |
H611 | 0.918 (3) | 0.598 (3) | 1.024 (3) | 0.032 (9)* | |
H612 | 0.950 (2) | 0.506 (2) | 0.998 (2) | 0.014 (7)* | |
OB61 | 0.9261 (2) | 0.5268 (3) | 1.1214 (3) | 0.0232 (3) | |
HO61B | 0.952 (3) | 0.471 (4) | 1.124 (4) | 0.14 (4)* | |
CB12 | 0.7821 (2) | 0.6752 (3) | 1.0370 (3) | 0.0154 (3) | |
HB12 | 0.798 (2) | 0.6560 (17) | 1.098 (2) | 0.013 (7)* | |
CB22 | 0.7122 (2) | 0.7227 (3) | 1.0191 (3) | 0.0168 (3) | |
HB22 | 0.733 (2) | 0.776 (3) | 1.082 (3) | 0.025 (8)* | |
OB22 | 0.6380 (2) | 0.6628 (3) | 1.0073 (3) | 0.0188 (3) | |
HO22B | 0.633 (3) | 0.605 (3) | 0.974 (3) | 0.032 (10)* | |
CB32 | 0.6981 (2) | 0.7577 (3) | 0.9296 (3) | 0.0160 (3) | |
HB32 | 0.683 (2) | 0.701 (2) | 0.874 (3) | 0.018 (7)* | |
OB32 | 0.6361 (2) | 0.8058 (3) | 0.9171 (3) | 0.0233 (3) | |
HO32B | 0.649 (4) | 0.840 (4) | 0.892 (5) | 0.057 (15)* | |
CB42 | 0.7807 (2) | 0.8221 (3) | 0.9504 (3) | 0.0152 (3) | |
HB42 | 0.797 (2) | 0.867 (2) | 1.003 (3) | 0.019 (7)* | |
OB42 | 0.7691 (2) | 0.8484 (3) | 0.8629 (3) | 0.0166 (2) | |
CB52 | 0.8490 (2) | 0.7729 (3) | 0.9720 (3) | 0.0169 (3) | |
HB52 | 0.837 (2) | 0.718 (3) | 0.909 (3) | 0.022 (8)* | |
OB52 | 0.8565 (2) | 0.7364 (3) | 1.0531 (3) | 0.0173 (2) | |
CB62 | 0.9340 (2) | 0.8399 (3) | 1.0052 (3) | 0.0239 (4) | |
H621B | 0.934 (2) | 0.868 (3) | 0.958 (3) | 0.028 (9)* | |
H622B | 0.980 (3) | 0.806 (3) | 1.014 (3) | 0.037 (11)* | |
OB62 | 0.9543 (2) | 0.9148 (3) | 1.0923 (3) | 0.0293 (4) | |
HO62B | 0.984 (4) | 0.897 (4) | 1.142 (4) | 0.071 (17)* | |
CB13 | 0.7915 (2) | 0.9442 (3) | 0.8743 (3) | 0.0154 (3) | |
HB13 | 0.814 (2) | 0.986 (2) | 0.946 (3) | 0.018 (7)* | |
CB23 | 0.7148 (2) | 0.9623 (3) | 0.8004 (3) | 0.0181 (3) | |
HB23 | 0.722 (3) | 1.027 (3) | 0.793 (3) | 0.033 (10)* | |
OB23 | 0.6467 (2) | 0.9411 (3) | 0.8235 (3) | 0.0242 (3) | |
CB33 | 0.6925 (2) | 0.9034 (3) | 0.6945 (3) | 0.0169 (3) | |
HB33 | 0.681 (2) | 0.839 (2) | 0.683 (3) | 0.017 (7)* | |
OB33 | 0.6229 (2) | 0.9207 (3) | 0.6228 (3) | 0.0220 (3) | |
CB43 | 0.7674 (2) | 0.9277 (3) | 0.6731 (3) | 0.0143 (3) | |
HB43 | 0.7786 (17) | 0.9889 (19) | 0.670 (2) | 0.004 (5)* | |
OB43 | 0.7479 (2) | 0.8639 (3) | 0.5778 (3) | 0.0181 (2) | |
CB53 | 0.8463 (2) | 0.9184 (3) | 0.7545 (3) | 0.0143 (3) | |
HB53 | 0.836 (2) | 0.856 (2) | 0.745 (3) | 0.020 (7)* | |
OB53 | 0.8601 (2) | 0.9692 (3) | 0.8536 (3) | 0.0154 (2) | |
CB63 | 0.9247 (2) | 0.9560 (3) | 0.7452 (3) | 0.0170 (3) | |
H631A | 0.921 (4) | 0.918 (4) | 0.685 (5) | 0.068 (17)* | |
H632B | 0.977 (2) | 0.951 (3) | 0.799 (3) | 0.027 (9)* | |
OB63 | 0.9332 (2) | 1.0496 (3) | 0.7457 (3) | 0.0233 (3) | |
HO63B | 0.977 (2) | 1.067 (3) | 0.739 (3) | 0.023 (8)* | |
CB14 | 0.7596 (2) | 0.9011 (3) | 0.5056 (3) | 0.0169 (3) | |
HB14 | 0.783 (2) | 0.971 (3) | 0.530 (3) | 0.026 (8)* | |
CB24 | 0.6759 (2) | 0.8680 (3) | 0.4107 (3) | 0.0165 (3) | |
HB24 | 0.685 (2) | 0.897 (2) | 0.360 (3) | 0.015 (7)* | |
OB24 | 0.6140 (2) | 0.8984 (3) | 0.4328 (3) | 0.0189 (3) | |
CB34 | 0.6506 (2) | 0.7630 (3) | 0.3654 (3) | 0.0158 (3) | |
HB34 | 0.640 (2) | 0.736 (3) | 0.412 (3) | 0.023 (8)* | |
OB34B | 0.5749 (2) | 0.7343 (3) | 0.2745 (3) | 0.0216 (3) | |
HO34 | 0.568 (3) | 0.686 (3) | 0.241 (3) | 0.029 (9)* | |
CB44 | 0.7207 (2) | 0.7369 (3) | 0.3453 (3) | 0.0158 (3) | |
HB44 | 0.7246 (19) | 0.7645 (18) | 0.297 (2) | 0.011 (6)* | |
OB44 | 0.6988 (2) | 0.6381 (3) | 0.3081 (3) | 0.0154 (2) | |
CB54 | 0.8030 (2) | 0.7741 (3) | 0.4416 (3) | 0.0211 (4) | |
HB54 | 0.801 (2) | 0.751 (3) | 0.481 (3) | 0.019 (8)* | |
OB54 | 0.8219 (2) | 0.8731 (3) | 0.4832 (3) | 0.0213 (3) | |
CB64 | 0.8763 (2) | 0.7564 (3) | 0.4225 (4) | 0.0348 (6) | |
H641b | 0.932 (3) | 0.787 (3) | 0.490 (3) | 0.033 (10)* | |
H642b | 0.863 (3) | 0.687 (3) | 0.400 (4) | 0.038 (10)* | |
OB64 | 0.8803 (3) | 0.7900 (3) | 0.3447 (4) | 0.0484 (7) | |
HO64 | 0.894 (3) | 0.756 (3) | 0.302 (4) | 0.035 (10)* | |
CB15 | 0.6965 (2) | 0.5984 (3) | 0.2136 (3) | 0.0145 (3) | |
HB15 | 0.7065 (19) | 0.6451 (18) | 0.185 (2) | 0.010 (6)* | |
CB25 | 0.6124 (2) | 0.5248 (3) | 0.1474 (3) | 0.0152 (3) | |
HB25 | 0.610 (2) | 0.498 (2) | 0.081 (3) | 0.020 (7)* | |
OB25 | 0.5463 (2) | 0.5663 (3) | 0.1348 (3) | 0.0192 (3) | |
HO25B | 0.518 (3) | 0.565 (4) | 0.073 (5) | 0.056 (14)* | |
CB35 | 0.6053 (2) | 0.4500 (3) | 0.1959 (3) | 0.0154 (3) | |
HB35 | 0.607 (2) | 0.480 (2) | 0.261 (3) | 0.015 (7)* | |
OB35 | 0.5299 (2) | 0.3762 (3) | 0.1319 (3) | 0.0206 (3) | |
HO35B | 0.506 (6) | 0.404 (5) | 0.089 (6) | 0.11 (3)* | |
CB45 | 0.6793 (2) | 0.4109 (3) | 0.2120 (3) | 0.0148 (3) | |
HB45 | 0.674 (3) | 0.377 (2) | 0.145 (3) | 0.030 (9)* | |
OB45 | 0.6753 (2) | 0.3481 (3) | 0.2672 (3) | 0.0179 (2) | |
CB55 | 0.7629 (2) | 0.4874 (3) | 0.2709 (3) | 0.0165 (3) | |
HB55 | 0.774 (2) | 0.518 (3) | 0.342 (3) | 0.021 (8)* | |
OB55 | 0.7630 (2) | 0.5588 (3) | 0.2243 (3) | 0.0164 (2) | |
CB65 | 0.8362 (2) | 0.4517 (3) | 0.2722 (3) | 0.0210 (4) | |
H651b | 0.893 (2) | 0.511 (3) | 0.321 (3) | 0.020 (7)* | |
H652b | 0.837 (2) | 0.410 (3) | 0.308 (3) | 0.026 (8)* | |
OB65 | 0.8243 (2) | 0.4076 (3) | 0.1731 (3) | 0.0254 (3) | |
HO65B | 0.847 (2) | 0.444 (3) | 0.149 (3) | 0.022 (8)* | |
CB16 | 0.6829 (2) | 0.2592 (3) | 0.2312 (3) | 0.0205 (3) | |
HB16 | 0.691 (2) | 0.252 (2) | 0.169 (3) | 0.020 (7)* | |
CB26 | 0.6044 (2) | 0.1872 (3) | 0.2141 (3) | 0.0216 (4) | |
HB26 | 0.610 (2) | 0.128 (3) | 0.185 (3) | 0.022 (8)* | |
OB26 | 0.5316 (2) | 0.1987 (3) | 0.1414 (3) | 0.0254 (3) | |
CB36 | 0.6012 (2) | 0.1954 (3) | 0.3133 (3) | 0.0205 (3) | |
HB36 | 0.598 (2) | 0.254 (2) | 0.344 (3) | 0.015 (7)* | |
OB36 | 0.5290 (2) | 0.1264 (3) | 0.2967 (3) | 0.0261 (3) | |
HO36B | 0.5550 (19) | 0.077 (3) | 0.274 (3) | 0.029 (9)* | |
CB46 | 0.6820 (2) | 0.1837 (3) | 0.3871 (3) | 0.0204 (3) | |
HB46 | 0.6855 (19) | 0.124 (3) | 0.360 (2) | 0.029 (9)* | |
OB46 | 0.6808 (2) | 0.1982 (3) | 0.4813 (3) | 0.0191 (3) | |
CB56 | 0.7582 (2) | 0.2554 (3) | 0.3979 (3) | 0.0248 (4) | |
HB56 | 0.754 (2) | 0.315 (3) | 0.419 (3) | 0.022 (8)* | |
OB56 | 0.7554 (2) | 0.2465 (3) | 0.3010 (3) | 0.0256 (3) | |
CB66 | 0.8396 (3) | 0.2388 (4) | 0.4619 (4) | 0.0442 (8) | |
HB61 | 0.8418 (16) | 0.1526 (18) | 0.410 (2) | 0.003 (5)* | |
HB62 | 0.849 (3) | 0.244 (3) | 0.521 (4) | 0.044 (12)* | |
OB66 | 0.9099 (3) | 0.3079 (4) | 0.4768 (4) | 0.0639 (9) | |
HO66B | 0.856 (8) | 0.270 (6) | 0.363 (10) | 0.17 (5)* | |
CB17 | 0.6867 (2) | 0.1254 (3) | 0.5237 (3) | 0.0173 (3) | |
HB17 | 0.6820 (17) | 0.0748 (19) | 0.476 (2) | 0.007 (5)* | |
CB27 | 0.6144 (2) | 0.1064 (3) | 0.5505 (3) | 0.0168 (3) | |
HB27 | 0.6201 (19) | 0.051 (3) | 0.584 (2) | 0.022 (8)* | |
OB27 | 0.5368 (2) | 0.0803 (3) | 0.4623 (3) | 0.0213 (3) | |
HO27B | 0.512 (2) | 0.033 (3) | 0.454 (3) | 0.026 (9)* | |
CB37 | 0.6222 (2) | 0.1928 (3) | 0.6280 (3) | 0.0176 (3) | |
HB37 | 0.618 (2) | 0.237 (2) | 0.601 (3) | 0.019 (7)* | |
OB37 | 0.5557 (2) | 0.1719 (3) | 0.6547 (3) | 0.0240 (3) | |
HO37B | 0.563 (3) | 0.213 (3) | 0.703 (4) | 0.034 (10)* | |
CB47 | 0.7077 (2) | 0.2200 (3) | 0.7191 (3) | 0.0159 (3) | |
HB47 | 0.710 (2) | 0.178 (2) | 0.753 (3) | 0.018 (7)* | |
OB47 | 0.7172 (2) | 0.3075 (3) | 0.7850 (3) | 0.0170 (2) | |
CB57 | 0.7789 (2) | 0.2302 (3) | 0.6883 (3) | 0.0175 (3) | |
HB57 | 0.784 (2) | 0.276 (2) | 0.667 (3) | 0.017 (7)* | |
OB57 | 0.7642 (2) | 0.1482 (3) | 0.6098 (3) | 0.0187 (3) | |
CB67 | 0.8635 (2) | 0.2447 (3) | 0.7750 (3) | 0.0196 (3) | |
H671c | 0.909 (2) | 0.248 (3) | 0.741 (3) | 0.024 (8)* | |
H672c | 0.871 (3) | 0.304 (4) | 0.833 (4) | 0.049 (13)* | |
OB67 | 0.8629 (2) | 0.1728 (3) | 0.8195 (3) | 0.0211 (3) | |
HO67 | 0.876 (2) | 0.134 (3) | 0.800 (3) | 0.023 (8)* | |
O21Aa | 0.4805 (3) | 0.0721 (3) | −0.2202 (4) | 0.0299 (5) | 0.72 |
H21A | 0.488 (4) | 0.018 (3) | −0.258 (5) | 0.047 (17)* | 0.72 |
O21Ab | 0.4121 (4) | 0.0496 (4) | −0.2215 (5) | 0.0237 (10) | 0.28 |
O22Aa | 0.4191 (10) | 0.9074 (7) | 1.1976 (11) | 0.082 (3) | 0.40 |
H22A | 0.445 (8) | 1.004 (13) | 1.271 (17) | 0.102* | 0.40 |
O22Ab | 0.3709 (14) | 0.9002 (16) | 1.130 (4) | 0.174 (17) | 0.35 |
O23Ab | 0.3320 (6) | 1.0690 (6) | 0.8931 (7) | 0.065 (2) | 0.45 |
H231B | 0.338 (11) | 1.038 (13) | 0.829 (14) | 0.081* | 0.45 |
O23Aa | 0.3543 (5) | 0.0929 (7) | 0.8619 (6) | 0.079 (3) | 0.55 |
H232Aa | 0.366 (11) | 1.138 (13) | 0.851 (13) | 0.098* | 0.55 |
O24A | 0.4720 (3) | 0.7566 (3) | 0.0652 (4) | 0.0319 (5) | 0.70 |
H241 | 0.447 (5) | 0.773 (4) | 0.064 (6) | 0.040* | 0.70 |
H242 | 0.487 (7) | 0.745 (7) | 0.018 (9) | 0.07 (3)* | 0.70 |
O26Aa | 0.5717 (3) | 0.9769 (3) | 1.0142 (4) | 0.0311 (6) | 0.67 |
H26A | 0.647 (6) | 0.962 (6) | 1.066 (7) | 0.08 (3)* | 0.67 |
O26Ab | 0.5367 (11) | 1.0035 (14) | 1.0063 (11) | 0.111 (7) | 0.36 |
O32Aa | 0.297 (4) | 0.991 (4) | 0.956 (5) | 0.26 (2)* | 0.32 |
O32Ab | 0.3958 (16) | 1.0019 (13) | 1.0081 (15) | 0.198 (18) | 0.35 |
O61Aa | 0.0400 (2) | 0.8434 (3) | 0.2352 (3) | 0.0231 (3) | |
H611a | 0.009 (4) | 0.803 (4) | 0.243 (4) | 0.055 (14)* | |
H612a | 0.059 (9) | −0.138 (9) | 0.259 (6) | 0.26 (7)* | |
O61Ab | 0.9736 (3) | −0.0027 (4) | 0.4863 (6) | 0.0488 (13) | 0.60 |
H611b | 1.009 (7) | −0.027 (7) | 0.447 (8) | 0.061* | 0.60 |
H612b | 0.937 (8) | 0.035 (8) | 0.482 (9) | 0.061* | 0.60 |
O63Aa | 0.0544 (3) | −0.4711 (4) | 0.8250 (5) | 0.0363 (8) | 0.64 |
H631a | −0.006 (5) | −0.478 (6) | 0.757 (6) | 0.045* | 0.64 |
H632b | 0.047 (3) | −0.457 (2) | 0.877 (4) | 0.002 (8)* | 0.64 |
O63Ab | 0.025 (4) | −0.478 (3) | 0.828 (3) | 0.27 (3) | 0.33 |
O64Aa | 0.0678 (4) | 0.7014 (5) | 0.9531 (4) | 0.0515 (11) | 0.64 |
H64A | 0.112 (6) | 0.674 (5) | 0.987 (7) | 0.07 (3)* | 0.64 |
O64Ab | 0.1199 (13) | 0.7315 (12) | 0.9618 (13) | 0.092 (4) | 0.36 |
O65A | 0.1805 (3) | −0.0069 (4) | 0.7329 (4) | 0.0388 (7) | 0.82 |
H651a | 0.194 (4) | 0.011 (6) | 0.727 (7) | 0.048* | 0.82 |
H652a | 0.126 (4) | −0.052 (3) | 0.692 (5) | 0.048* | 0.82 |
O66Aa | 0.2041 (5) | 0.8099 (5) | 0.9464 (6) | 0.0408 (13) | 0.38 |
O66Ac | 0.2797 (18) | 0.8162 (14) | 0.9920 (18) | 0.099 (7) | 0.26 |
O66Ae | 1.0567 (6) | 0.7993 (8) | 0.6757 (9) | 0.074 (2) | 0.44 |
O66Ab | 0.0602 (9) | 0.6138 (8) | 0.4131 (9) | 0.058 (3) | 0.54 |
H66A | 0.048 (13) | 0.600 (16) | 0.391 (14) | 0.073* | 0.54 |
O66Ad | 0.0729 (19) | 0.579 (3) | 0.422 (2) | 0.23 (2) | 0.41 |
O66Af | 0.0030 (19) | 0.684 (3) | 0.581 (2) | 0.184 (14) | 0.37 |
O66Ag | 0.933 (2) | 0.519 (4) | 0.525 (2) | 0.165 (19) | 0.25 |
O67A | 0.0605 (2) | 0.0895 (3) | 0.6929 (3) | 0.0343 (5) | 0.95 |
H672o | 0.098 (3) | 0.075 (3) | 0.704 (4) | 0.042 (13)* | 0.95 |
O21Ba | 0.5143 (3) | 0.2407 (3) | 0.9525 (4) | 0.0290 (5) | 0.74 |
H21B | 0.506 (4) | 0.288 (4) | 0.988 (5) | 0.027 (12)* | 0.74 |
O21Bb | 0.4877 (5) | 0.2671 (6) | 0.9348 (6) | 0.0255 (12) | 0.26 |
O22B | 0.5637 (18) | 0.7700 (11) | 0.1061 (14) | 0.146 (9) | 0.41 |
O23Bb | 0.5785 (4) | 0.0684 (5) | −0.1922 (5) | 0.0321 (11) | 0.35 |
O23Ba | 0.6437 (3) | 0.1033 (3) | −0.0497 (4) | 0.0336 (6) | 0.65 |
H231A | 0.645 (5) | 0.060 (5) | −0.010 (6) | 0.042* | 0.65 |
H232Ab | 0.667 (5) | 0.100 (5) | −0.085 (6) | 0.042* | 0.65 |
O24Bb | 0.5340 (4) | 0.9446 (4) | 0.2673 (4) | 0.0348 (9) | 0.53 |
O24Ba | 0.5591 (12) | 0.9442 (16) | 0.2530 (16) | 0.167 (10) | 0.47 |
O26B | 0.4373 (3) | 1.0171 (3) | 1.0351 (5) | 0.0411 (8) | 0.67 |
O61B | 0.0105 (3) | 0.3979 (3) | 0.1367 (4) | 0.0368 (5) | 0.86 |
H611c | 0.025 (2) | 0.390 (4) | 0.187 (5) | 0.051 (17)* | 0.86 |
H612c | −0.012 (3) | 0.349 (3) | 0.110 (4) | 0.030 (11)* | 0.86 |
O64Ba | 0.9679 (2) | 0.6902 (3) | 0.2707 (3) | 0.0293 (4) | |
H641a | 0.996 (3) | 0.668 (3) | 0.315 (4) | 0.041 (12)* | |
H642a | 0.951 (4) | 0.645 (5) | 0.227 (5) | 0.061 (16)* | |
O64Bb | 0.9388 (13) | −0.0413 (17) | 0.410 (2) | 0.26 (3) | 0.37 |
O65B | 0.8067 (3) | 0.2246 (3) | 0.1013 (4) | 0.0400 (8) | 0.86 |
H651o | 0.802 (3) | 0.249 (4) | 0.097 (4) | 0.019 (13)* | 0.86 |
O66Ba | 0.9510 (7) | 0.4758 (8) | 0.6108 (7) | 0.104 (3) | 0.58 |
O66Bb | 0.9258 (5) | 0.2319 (7) | 0.3047 (7) | 0.060 (2) | 0.59 |
O67B | 0.9156 (2) | 0.2092 (3) | 0.0215 (3) | 0.0313 (4) | |
H671b | 0.907 (4) | 0.209 (5) | −0.041 (6) | 0.08 (2)* | |
H672b | 0.939 (6) | 0.169 (7) | 0.044 (7) | 0.10 (3)* | |
OW1a | 0.6264 (3) | 0.8980 (4) | 0.1636 (4) | 0.0331 (8) | 0.51 |
H11 | 0.662 (6) | 0.902 (7) | 0.167 (7) | 0.041* | 0.51 |
H12 | 0.635 (6) | 0.814 (8) | 0.138 (8) | 0.041* | 0.51 |
OW1b | 0.5883 (19) | 0.9520 (11) | 0.1693 (17) | 0.139 (10) | 0.27 |
OW2 | 0.3736 (6) | 0.8717 (6) | 0.0870 (9) | 0.0460 (18) | 0.38 |
OW3b | 0.990 (7) | 0.003 (8) | 0.526 (3) | 0.39 (7)* | 0.28 |
OW3c | 0.927 (2) | 0.078 (2) | 0.546 (2) | 0.164 (12) | 0.32 |
OW4 | 0.9607 (8) | 0.5987 (9) | 0.5186 (9) | 0.078 (3) | 0.42 |
OW5a | 1.1008 (7) | 0.8709 (13) | 0.7952 (14) | 0.118 (6) | 0.49 |
OW5b | 1.1368 (19) | 0.925 (5) | 0.878 (5) | 0.47 (7) | 0.31 |
OW5c | 1.113 (6) | 0.831 (6) | 0.783 (6) | 0.40 (6) | 0.30 |
OW6 | 0.6509 (5) | 0.1459 (6) | 0.0099 (6) | 0.0652 (17) | 0.50 |
OW7 | 0.0677 (18) | 0.458 (2) | 0.407 (5) | 0.29 (3) | 0.32 |
OW8 | 0.0360 (16) | 0.6254 (14) | 0.419 (2) | 0.094 (10) | 0.32 |
OW31 | 1.0586 (4) | 0.2362 (4) | 0.2706 (5) | 0.0593 (14) | 0.59 |
CE31 | 1.0085 (8) | 0.2906 (16) | 0.3151 (13) | 0.087 (6) | 0.41 |
OE31 | 0.9346 (13) | 0.2761 (13) | 0.3150 (16) | 0.097 (6) | 0.41 |
CE32 | 1.0758 (8) | 0.3373 (17) | 0.4217 (15) | 0.097 (7) | 0.41 |
OE11a | 0.7945 (3) | −0.0816 (4) | 0.2592 (5) | 0.0351 (9) | 0.45 |
CE11a | 0.8521 (4) | −0.0211 (6) | 0.2377 (7) | 0.0341 (15) | 0.45 |
HE11 | 0.851 (7) | −0.070 (8) | 0.226 (8) | 0.043* | 0.45 |
CE12a | 0.8023 (7) | 0.0279 (7) | 0.1715 (8) | 0.0350 (15) | 0.45 |
H121 | 0.794 (8) | 0.084 (9) | 0.232 (9) | 0.044* | 0.45 |
H122 | 0.861 (7) | 0.063 (8) | 0.173 (9) | 0.044* | 0.45 |
OE11b | 0.8775 (6) | 0.0554 (6) | 0.3253 (8) | 0.047 (2) | 0.30 |
CE11b | 0.8173 (15) | −0.0215 (9) | 0.2399 (15) | 0.065 (5) | 0.30 |
CE12b | 0.7660 (15) | 0.0133 (13) | 0.1604 (17) | 0.057 (4) | 0.30 |
O1a | 0.2050 | 0.3537 | 0.3693 | 0.152* | 0.50 |
H1a | 0.2214 | 0.3377 | 0.3370 | 0.190* | 0.50 |
O2a | 0.1773 | 0.4519 | 0.2799 | 0.138 | 0.50 |
C1a | 0.2300 | 0.4172 | 0.3322 | 0.102* | 0.50 |
C2a | 0.3146 | 0.4663 | 0.3525 | 0.120* | 0.50 |
H21a | 0.3281 | 0.5296 | 0.3943 | 0.150* | 0.50 |
H22a | 0.3134 | 0.4690 | 0.2890 | 0.150* | 0.50 |
C3a | 0.3882 | 0.4252 | 0.4053 | 0.284* | 0.50 |
H31a | 0.4346 | 0.4730 | 0.4627 | 0.355* | 0.50 |
H32a | 0.3690 | 0.3758 | 0.4277 | 0.355* | 0.50 |
C4a | 0.4148 | 0.3875 | 0.3218 | 0.328* | 0.50 |
H41a | 0.3703 | 0.3332 | 0.2713 | 0.410* | 0.50 |
H42a | 0.4196 | 0.4342 | 0.2895 | 0.410* | 0.50 |
C5a | 0.4893 | 0.3637 | 0.3537 | 0.225* | 0.50 |
H51a | 0.5081 | 0.3555 | 0.3017 | 0.282* | 0.50 |
H52a | 0.4824 | 0.3067 | 0.3702 | 0.282* | 0.50 |
C6a | 0.5499 | 0.4425 | 0.4441 | 0.220* | 0.50 |
H61a | 0.5240 | 0.4916 | 0.4525 | 0.276* | 0.50 |
H62a | 0.5980 | 0.4667 | 0.4342 | 0.276* | 0.50 |
C7a | 0.5812 | 0.4133 | 0.5453 | 0.280* | 0.50 |
H71a | 0.5441 | 0.4215 | 0.5761 | 0.350* | 0.50 |
H72a | 0.5793 | 0.3483 | 0.5283 | 0.350* | 0.50 |
C8a | 0.6734 | 0.4742 | 0.6224 | 0.295* | 0.50 |
H81a | 0.7037 | 0.4357 | 0.6556 | 0.369* | 0.50 |
H82a | 0.6716 | 0.5228 | 0.6734 | 0.369* | 0.50 |
C9a | 0.7229 | 0.5206 | 0.5686 | 0.251* | 0.50 |
H91a | 0.7001 | 0.5689 | 0.5475 | 0.314* | 0.50 |
H92a | 0.7162 | 0.4741 | 0.5095 | 0.314* | 0.50 |
C10a | 0.8223 | 0.5647 | 0.6478 | 0.311* | 0.50 |
H101a | 0.8367 | 0.5357 | 0.7001 | 0.389* | 0.50 |
H102a | 0.8563 | 0.5544 | 0.6131 | 0.389* | 0.50 |
C11a | 0.8382 | 0.6701 | 0.6944 | 0.180* | 0.50 |
H111a | 0.7994 | 0.6917 | 0.6456 | 0.225* | 0.50 |
H112a | 0.8270 | 0.6803 | 0.7525 | 0.225* | 0.50 |
C12a | 0.9276 | 0.7270 | 0.7268 | 0.162* | 0.50 |
O3a | 0.9816 | 0.7704 | 0.8056 | 0.268 | 0.50 |
H3a | 1.0222 | 0.7953 | 0.7995 | 0.335* | 0.50 |
O4a | 0.9707 | 0.7420 | 0.6776 | 0.205 | 0.50 |
O1b | 0.1715 | 0.5431 | 0.3717 | 0.207 | 0.50 |
O2b | 0.1683 | 0.4161 | 0.2666 | 0.120* | 0.50 |
H2b | 0.1408 | 0.3737 | 0.2752 | 0.149* | 0.50 |
C1b | 0.2026 | 0.4863 | 0.3462 | 0.163* | 0.50 |
C2b | 0.2932 | 0.4837 | 0.3994 | 0.305* | 0.50 |
H21b | 0.2938 | 0.4197 | 0.3901 | 0.381* | 0.50 |
H22b | 0.3253 | 0.5102 | 0.3688 | 0.381* | 0.50 |
C3b | 0.3314 | 0.5331 | 0.5036 | 0.222* | 0.50 |
H31b | 0.2882 | 0.5320 | 0.5260 | 0.278* | 0.50 |
H32b | 0.3568 | 0.5973 | 0.5135 | 0.278* | 0.50 |
C4b | 0.3972 | 0.4974 | 0.5693 | 0.241* | 0.50 |
H41b | 0.3965 | 0.4378 | 0.5310 | 0.301* | 0.50 |
H42b | 0.3869 | 0.4899 | 0.6253 | 0.301* | 0.50 |
C5b | 0.4838 | 0.5708 | 0.6086 | 0.253* | 0.50 |
H51b | 0.4908 | 0.6267 | 0.6589 | 0.316* | 0.50 |
H52b | 0.4918 | 0.5867 | 0.5543 | 0.316* | 0.50 |
C6b | 0.5446 | 0.5121 | 0.6565 | 0.238* | 0.50 |
H61b | 0.5237 | 0.4479 | 0.6141 | 0.298* | 0.50 |
H62b | 0.5503 | 0.5145 | 0.7231 | 0.298* | 0.50 |
C7b | 0.6337 | 0.5635 | 0.6619 | 0.299* | 0.50 |
H71b | 0.6410 | 0.6297 | 0.6806 | 0.373* | 0.50 |
H72b | 0.6783 | 0.5525 | 0.7155 | 0.373* | 0.50 |
C8b | 0.6445 | 0.5341 | 0.5654 | 0.269* | 0.50 |
H81b | 0.6623 | 0.5868 | 0.5464 | 0.336* | 0.50 |
H82b | 0.5941 | 0.4902 | 0.5095 | 0.336* | 0.50 |
C9b | 0.7187 | 0.4861 | 0.6080 | 0.263* | 0.50 |
H91b | 0.7023 | 0.4418 | 0.6379 | 0.329* | 0.50 |
H92b | 0.7275 | 0.4528 | 0.5527 | 0.329* | 0.50 |
C10b | 0.8054 | 0.5645 | 0.6917 | 0.186* | 0.50 |
H101b | 0.8485 | 0.5360 | 0.7215 | 0.232* | 0.50 |
H102b | 0.7966 | 0.6023 | 0.7446 | 0.232* | 0.50 |
C11b | 0.8313 | 0.6267 | 0.6292 | 0.132* | 0.50 |
H111b | 0.8500 | 0.5919 | 0.5849 | 0.165* | 0.50 |
H112b | 0.7841 | 0.6452 | 0.5890 | 0.165* | 0.50 |
C12b | 0.9021 | 0.7114 | 0.7081 | 0.231* | 0.50 |
O3b | 0.9301 | 0.7714 | 0.6847 | 0.232 | 0.50 |
H3b | 0.9681 | 0.7601 | 0.6723 | 0.290* | 0.50 |
O4b | 0.9287 | 0.7150 | 0.8017 | 0.111 | 0.50 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
CA11 | 0.0145 (7) | 0.0122 (6) | 0.0219 (9) | −0.0013 (5) | 0.0030 (6) | 0.0044 (6) |
CA21 | 0.0128 (7) | 0.0119 (6) | 0.0219 (9) | 0.0008 (5) | −0.0003 (6) | 0.0040 (6) |
OA21 | 0.0153 (6) | 0.0151 (6) | 0.0246 (7) | 0.0030 (5) | −0.0009 (5) | 0.0020 (5) |
CA31 | 0.0121 (6) | 0.0134 (7) | 0.0222 (9) | 0.0024 (5) | 0.0027 (6) | 0.0042 (6) |
OA31 | 0.0131 (6) | 0.0211 (6) | 0.0265 (8) | 0.0052 (5) | 0.0027 (5) | 0.0035 (5) |
CA41 | 0.0133 (7) | 0.0122 (6) | 0.0205 (8) | 0.0015 (5) | 0.0014 (6) | 0.0047 (6) |
OA41 | 0.0198 (6) | 0.0121 (5) | 0.0207 (7) | 0.0017 (4) | 0.0041 (5) | 0.0070 (4) |
CA51 | 0.0122 (7) | 0.0134 (7) | 0.0245 (9) | 0.0021 (5) | 0.0022 (6) | 0.0042 (6) |
OA51 | 0.0135 (5) | 0.0162 (6) | 0.0230 (7) | −0.0030 (4) | 0.0031 (5) | 0.0024 (5) |
CA61 | 0.0139 (7) | 0.0190 (8) | 0.0279 (10) | 0.0011 (6) | 0.0007 (7) | 0.0060 (7) |
OA61 | 0.0241 (7) | 0.0143 (6) | 0.0286 (8) | −0.0028 (5) | −0.0002 (6) | 0.0019 (5) |
CA12 | 0.0192 (7) | 0.0125 (7) | 0.0202 (9) | 0.0018 (6) | 0.0046 (6) | 0.0078 (6) |
CA22 | 0.0200 (8) | 0.0167 (7) | 0.0249 (10) | 0.0055 (6) | 0.0066 (7) | 0.0113 (6) |
OA22 | 0.0227 (7) | 0.0273 (7) | 0.0278 (8) | 0.0124 (6) | 0.0080 (6) | 0.0169 (6) |
CA32 | 0.0144 (7) | 0.0184 (7) | 0.0254 (10) | 0.0037 (6) | 0.0048 (6) | 0.0131 (7) |
OA32 | 0.0171 (6) | 0.0346 (8) | 0.0350 (10) | 0.0103 (6) | 0.0104 (6) | 0.0231 (7) |
CA42 | 0.0143 (7) | 0.0143 (7) | 0.0226 (9) | 0.0022 (5) | 0.0040 (6) | 0.0099 (6) |
OA42 | 0.0176 (6) | 0.0131 (5) | 0.0204 (7) | 0.0009 (4) | 0.0045 (5) | 0.0088 (5) |
CA52 | 0.0140 (7) | 0.0144 (7) | 0.0200 (8) | 0.0010 (5) | 0.0035 (6) | 0.0088 (6) |
OA52 | 0.0159 (6) | 0.0151 (5) | 0.0225 (7) | −0.0010 (4) | 0.0032 (5) | 0.0098 (5) |
CA62 | 0.0141 (7) | 0.0219 (8) | 0.0208 (9) | 0.0015 (6) | 0.0039 (6) | 0.0097 (6) |
OA62 | 0.0154 (6) | 0.0203 (6) | 0.0273 (8) | 0.0052 (5) | 0.0079 (5) | 0.0110 (5) |
CA13 | 0.0152 (7) | 0.0140 (7) | 0.0196 (8) | 0.0029 (5) | 0.0048 (6) | 0.0072 (6) |
CA23 | 0.0147 (7) | 0.0157 (7) | 0.0214 (9) | 0.0039 (5) | 0.0066 (6) | 0.0074 (6) |
OA23 | 0.0187 (6) | 0.0215 (7) | 0.0342 (9) | 0.0098 (5) | 0.0115 (6) | 0.0139 (6) |
CA33 | 0.0097 (6) | 0.0151 (7) | 0.0201 (8) | 0.0013 (5) | 0.0050 (5) | 0.0078 (6) |
OA33 | 0.0124 (5) | 0.0156 (6) | 0.0298 (8) | 0.0021 (4) | 0.0090 (5) | 0.0108 (5) |
CA43 | 0.0099 (6) | 0.0122 (6) | 0.0187 (8) | 0.0006 (5) | 0.0047 (5) | 0.0047 (5) |
OA43 | 0.0148 (5) | 0.0130 (5) | 0.0169 (6) | 0.0021 (4) | 0.0049 (4) | 0.0048 (4) |
CA53 | 0.0109 (6) | 0.0146 (7) | 0.0222 (9) | 0.0010 (5) | 0.0060 (6) | 0.0073 (6) |
OA53 | 0.0121 (5) | 0.0141 (5) | 0.0207 (7) | 0.0012 (4) | 0.0026 (4) | 0.0079 (4) |
CA63 | 0.0108 (6) | 0.0200 (8) | 0.0267 (10) | 0.0028 (6) | 0.0070 (6) | 0.0087 (7) |
OA63 | 0.0180 (6) | 0.0302 (8) | 0.0306 (9) | 0.0092 (6) | 0.0076 (6) | 0.0195 (6) |
CA14 | 0.0135 (7) | 0.0139 (6) | 0.0177 (8) | 0.0024 (5) | 0.0053 (6) | 0.0046 (5) |
CA24 | 0.0141 (7) | 0.0138 (7) | 0.0202 (8) | 0.0024 (5) | 0.0076 (6) | 0.0044 (6) |
OA24 | 0.0180 (6) | 0.0144 (5) | 0.0247 (7) | 0.0037 (4) | 0.0125 (5) | 0.0058 (5) |
CA34 | 0.0106 (6) | 0.0128 (6) | 0.0201 (8) | 0.0015 (5) | 0.0056 (5) | 0.0019 (5) |
OA34 | 0.0102 (5) | 0.0181 (6) | 0.0296 (8) | −0.0019 (4) | 0.0078 (5) | −0.0021 (5) |
CA44 | 0.0097 (6) | 0.0147 (6) | 0.0172 (8) | 0.0027 (5) | 0.0047 (5) | 0.0038 (5) |
OA44 | 0.0151 (5) | 0.0115 (5) | 0.0174 (6) | 0.0043 (4) | 0.0063 (4) | 0.0047 (4) |
CA54 | 0.0096 (6) | 0.0173 (7) | 0.0197 (8) | 0.0015 (5) | 0.0038 (5) | 0.0037 (6) |
OA54 | 0.0117 (5) | 0.0189 (6) | 0.0180 (6) | 0.0040 (4) | 0.0029 (4) | 0.0019 (5) |
CA64 | 0.0110 (7) | 0.0282 (9) | 0.0268 (10) | 0.0041 (6) | 0.0064 (6) | 0.0024 (7) |
OA64 | 0.0298 (8) | 0.0451 (11) | 0.0358 (10) | 0.0262 (8) | 0.0141 (7) | 0.0155 (8) |
CA15 | 0.0107 (6) | 0.0111 (6) | 0.0163 (7) | 0.0034 (5) | 0.0041 (5) | 0.0052 (5) |
CA25 | 0.0116 (6) | 0.0129 (6) | 0.0163 (8) | 0.0021 (5) | 0.0049 (5) | 0.0060 (5) |
OA25 | 0.0123 (5) | 0.0188 (6) | 0.0200 (7) | 0.0018 (4) | 0.0068 (5) | 0.0070 (5) |
CA35 | 0.0111 (6) | 0.0180 (7) | 0.0186 (8) | 0.0036 (5) | 0.0046 (5) | 0.0095 (6) |
OA35 | 0.0101 (5) | 0.0374 (8) | 0.0193 (7) | 0.0011 (5) | 0.0023 (5) | 0.0149 (6) |
CA45 | 0.0114 (6) | 0.0109 (6) | 0.0165 (7) | 0.0025 (5) | 0.0050 (5) | 0.0063 (5) |
OA45 | 0.0180 (6) | 0.0131 (5) | 0.0201 (7) | 0.0054 (4) | 0.0086 (5) | 0.0087 (4) |
CA55 | 0.0110 (6) | 0.0114 (6) | 0.0189 (8) | 0.0018 (5) | 0.0048 (5) | 0.0048 (5) |
OA55 | 0.0124 (5) | 0.0156 (5) | 0.0181 (6) | 0.0058 (4) | 0.0064 (4) | 0.0070 (4) |
CA65 | 0.0110 (6) | 0.0160 (7) | 0.0224 (9) | 0.0026 (5) | 0.0067 (6) | 0.0053 (6) |
OA65 | 0.0179 (6) | 0.0173 (6) | 0.0233 (7) | 0.0067 (5) | 0.0082 (5) | 0.0039 (5) |
CA16 | 0.0215 (8) | 0.0159 (7) | 0.0248 (9) | 0.0060 (6) | 0.0139 (7) | 0.0097 (6) |
CA26 | 0.0212 (8) | 0.0143 (7) | 0.0193 (9) | 0.0014 (6) | 0.0093 (6) | 0.0074 (6) |
OA26 | 0.0213 (6) | 0.0172 (6) | 0.0219 (7) | −0.0021 (5) | 0.0091 (5) | 0.0078 (5) |
CA36 | 0.0156 (7) | 0.0143 (7) | 0.0200 (8) | −0.0002 (5) | 0.0046 (6) | 0.0086 (6) |
OA36 | 0.0150 (6) | 0.0239 (7) | 0.0253 (8) | −0.0023 (5) | 0.0015 (5) | 0.0144 (6) |
CA46 | 0.0192 (8) | 0.0138 (7) | 0.0226 (9) | 0.0015 (6) | 0.0093 (6) | 0.0091 (6) |
OA46 | 0.0197 (6) | 0.0132 (5) | 0.0187 (7) | 0.0007 (4) | 0.0081 (5) | 0.0073 (4) |
CA56 | 0.0158 (7) | 0.0189 (8) | 0.0316 (11) | 0.0023 (6) | 0.0090 (7) | 0.0135 (7) |
OA56 | 0.0230 (7) | 0.0227 (7) | 0.0392 (10) | 0.0102 (5) | 0.0206 (6) | 0.0182 (6) |
CA66 | 0.0193 (9) | 0.0379 (13) | 0.0540 (18) | 0.0026 (8) | 0.0165 (10) | 0.0258 (12) |
OA66 | 0.0317 (16) | 0.0356 (18) | 0.055 (3) | 0.0096 (14) | 0.0314 (17) | 0.0198 (17) |
OA66 | 0.0190 (17) | 0.059 (3) | 0.079 (4) | 0.0054 (19) | 0.008 (2) | 0.045 (3) |
CA17 | 0.0138 (6) | 0.0139 (6) | 0.0167 (8) | 0.0011 (5) | 0.0057 (5) | 0.0073 (5) |
CA27 | 0.0118 (6) | 0.0141 (6) | 0.0173 (8) | 0.0002 (5) | 0.0040 (5) | 0.0060 (5) |
OA27 | 0.0135 (5) | 0.0158 (6) | 0.0211 (7) | −0.0013 (4) | 0.0026 (5) | 0.0028 (5) |
CA37 | 0.0111 (6) | 0.0144 (7) | 0.0195 (8) | −0.0007 (5) | 0.0045 (6) | 0.0031 (6) |
OA37 | 0.0124 (5) | 0.0168 (6) | 0.0327 (8) | 0.0019 (5) | 0.0034 (5) | −0.0017 (5) |
CA47 | 0.0110 (6) | 0.0129 (6) | 0.0190 (8) | −0.0006 (5) | 0.0036 (5) | 0.0045 (5) |
OA47 | 0.0158 (5) | 0.0112 (5) | 0.0198 (7) | −0.0005 (4) | 0.0051 (5) | 0.0034 (4) |
CA57 | 0.0116 (6) | 0.0146 (7) | 0.0217 (9) | 0.0003 (5) | 0.0044 (6) | 0.0072 (6) |
OA57 | 0.0132 (5) | 0.0139 (5) | 0.0222 (7) | 0.0005 (4) | 0.0071 (5) | 0.0070 (5) |
CA67 | 0.0109 (7) | 0.0174 (7) | 0.0284 (10) | −0.0006 (6) | 0.0040 (6) | 0.0074 (7) |
OA67 | 0.0199 (7) | 0.0223 (7) | 0.0446 (11) | 0.0029 (5) | 0.0163 (7) | 0.0182 (7) |
CB11 | 0.0127 (7) | 0.0150 (7) | 0.0206 (9) | 0.0006 (5) | 0.0014 (6) | 0.0067 (6) |
CB21 | 0.0138 (7) | 0.0161 (7) | 0.0175 (8) | −0.0033 (5) | 0.0028 (6) | 0.0041 (6) |
OB21 | 0.0153 (6) | 0.0215 (6) | 0.0225 (7) | −0.0076 (5) | 0.0066 (5) | −0.0007 (5) |
CB31 | 0.0100 (6) | 0.0170 (7) | 0.0177 (8) | 0.0007 (5) | 0.0034 (5) | 0.0051 (6) |
OB31 | 0.0122 (5) | 0.0194 (6) | 0.0227 (7) | 0.0000 (4) | 0.0065 (5) | 0.0000 (5) |
CB41 | 0.0103 (6) | 0.0134 (6) | 0.0192 (8) | 0.0003 (5) | 0.0032 (5) | 0.0065 (5) |
OB41 | 0.0161 (5) | 0.0148 (5) | 0.0167 (6) | 0.0022 (4) | 0.0045 (4) | 0.0078 (4) |
CB51 | 0.0110 (6) | 0.0152 (7) | 0.0205 (9) | 0.0011 (5) | 0.0034 (6) | 0.0066 (6) |
OB51 | 0.0115 (5) | 0.0144 (5) | 0.0257 (7) | 0.0000 (4) | −0.0009 (5) | 0.0061 (5) |
CB61 | 0.0104 (7) | 0.0184 (7) | 0.0267 (10) | −0.0006 (6) | 0.0042 (6) | 0.0070 (6) |
OB61 | 0.0140 (6) | 0.0210 (6) | 0.0239 (7) | 0.0000 (5) | 0.0012 (5) | 0.0051 (5) |
CB12 | 0.0131 (6) | 0.0154 (7) | 0.0161 (8) | 0.0018 (5) | 0.0044 (5) | 0.0082 (5) |
CB22 | 0.0148 (7) | 0.0161 (7) | 0.0208 (9) | 0.0033 (5) | 0.0072 (6) | 0.0106 (6) |
OB22 | 0.0182 (6) | 0.0172 (6) | 0.0264 (7) | 0.0048 (5) | 0.0128 (5) | 0.0120 (5) |
CB32 | 0.0117 (6) | 0.0172 (7) | 0.0206 (8) | 0.0034 (5) | 0.0059 (6) | 0.0119 (6) |
OB32 | 0.0188 (6) | 0.0263 (7) | 0.0343 (9) | 0.0110 (5) | 0.0129 (6) | 0.0216 (6) |
CB42 | 0.0118 (6) | 0.0165 (7) | 0.0157 (8) | 0.0013 (5) | 0.0035 (5) | 0.0095 (6) |
OB42 | 0.0152 (5) | 0.0148 (5) | 0.0159 (6) | −0.0003 (4) | 0.0031 (4) | 0.0088 (4) |
CB52 | 0.0130 (7) | 0.0186 (7) | 0.0178 (8) | 0.0024 (5) | 0.0045 (6) | 0.0098 (6) |
OB52 | 0.0112 (5) | 0.0172 (5) | 0.0190 (6) | 0.0001 (4) | 0.0016 (4) | 0.0105 (5) |
CB62 | 0.0121 (7) | 0.0285 (9) | 0.0321 (11) | 0.0033 (6) | 0.0066 (7) | 0.0197 (8) |
OB62 | 0.0170 (6) | 0.0183 (6) | 0.0374 (10) | −0.0019 (5) | −0.0016 (6) | 0.0123 (6) |
CB13 | 0.0139 (7) | 0.0153 (7) | 0.0172 (8) | 0.0019 (5) | 0.0062 (6) | 0.0085 (5) |
CB23 | 0.0136 (7) | 0.0214 (8) | 0.0233 (9) | 0.0047 (6) | 0.0085 (6) | 0.0142 (6) |
OB23 | 0.0162 (6) | 0.0366 (8) | 0.0286 (8) | 0.0082 (6) | 0.0127 (6) | 0.0211 (7) |
CB33 | 0.0102 (6) | 0.0198 (7) | 0.0191 (8) | 0.0013 (5) | 0.0028 (5) | 0.0124 (6) |
OB33 | 0.0141 (6) | 0.0343 (8) | 0.0221 (7) | 0.0097 (5) | 0.0065 (5) | 0.0182 (6) |
CB43 | 0.0107 (6) | 0.0131 (6) | 0.0160 (8) | 0.0016 (5) | 0.0034 (5) | 0.0055 (5) |
OB43 | 0.0189 (6) | 0.0113 (5) | 0.0172 (6) | 0.0003 (4) | 0.0035 (5) | 0.0038 (4) |
CB53 | 0.0119 (6) | 0.0125 (6) | 0.0159 (8) | 0.0022 (5) | 0.0039 (5) | 0.0052 (5) |
OB53 | 0.0115 (5) | 0.0167 (5) | 0.0160 (6) | 0.0000 (4) | 0.0049 (4) | 0.0067 (4) |
CB63 | 0.0133 (7) | 0.0157 (7) | 0.0213 (9) | 0.0048 (5) | 0.0070 (6) | 0.0059 (6) |
OB63 | 0.0204 (6) | 0.0165 (6) | 0.0412 (10) | 0.0046 (5) | 0.0212 (6) | 0.0109 (6) |
CB14 | 0.0159 (7) | 0.0128 (6) | 0.0180 (8) | 0.0007 (5) | 0.0063 (6) | 0.0026 (5) |
CB24 | 0.0158 (7) | 0.0146 (7) | 0.0162 (8) | 0.0040 (5) | 0.0053 (6) | 0.0033 (5) |
OB24 | 0.0211 (6) | 0.0183 (6) | 0.0188 (7) | 0.0096 (5) | 0.0088 (5) | 0.0059 (5) |
CB34 | 0.0121 (6) | 0.0140 (6) | 0.0163 (8) | 0.0031 (5) | 0.0035 (5) | 0.0019 (5) |
OB34 | 0.0124 (5) | 0.0218 (6) | 0.0203 (7) | 0.0057 (5) | 0.0012 (5) | −0.0015 (5) |
CB44 | 0.0120 (6) | 0.0122 (6) | 0.0186 (8) | 0.0018 (5) | 0.0050 (6) | 0.0015 (5) |
OB44 | 0.0151 (5) | 0.0124 (5) | 0.0163 (6) | 0.0030 (4) | 0.0064 (4) | 0.0023 (4) |
CB54 | 0.0126 (7) | 0.0169 (7) | 0.0229 (9) | 0.0025 (6) | 0.0015 (6) | −0.0001 (6) |
OB54 | 0.0142 (5) | 0.0166 (6) | 0.0244 (7) | 0.0001 (4) | 0.0063 (5) | −0.0017 (5) |
CB64 | 0.0138 (8) | 0.0260 (10) | 0.0478 (15) | 0.0046 (7) | 0.0069 (9) | −0.0049 (9) |
OB64 | 0.0391 (11) | 0.0406 (11) | 0.079 (2) | 0.0098 (9) | 0.0445 (13) | 0.0119 (11) |
CB15 | 0.0129 (6) | 0.0138 (6) | 0.0166 (8) | 0.0031 (5) | 0.0069 (5) | 0.0043 (5) |
CB25 | 0.0127 (6) | 0.0145 (6) | 0.0157 (8) | 0.0031 (5) | 0.0051 (5) | 0.0028 (5) |
OB25 | 0.0141 (5) | 0.0197 (6) | 0.0218 (7) | 0.0060 (5) | 0.0060 (5) | 0.0059 (5) |
CB35 | 0.0106 (6) | 0.0138 (6) | 0.0189 (8) | 0.0010 (5) | 0.0061 (5) | 0.0028 (5) |
OB35 | 0.0107 (5) | 0.0143 (5) | 0.0300 (8) | 0.0003 (4) | 0.0048 (5) | 0.0049 (5) |
CB45 | 0.0130 (6) | 0.0128 (6) | 0.0184 (8) | 0.0018 (5) | 0.0079 (6) | 0.0042 (5) |
OB45 | 0.0199 (6) | 0.0138 (5) | 0.0237 (7) | 0.0048 (4) | 0.0128 (5) | 0.0074 (5) |
CB55 | 0.0125 (6) | 0.0142 (7) | 0.0209 (8) | 0.0021 (5) | 0.0065 (6) | 0.0053 (6) |
OB55 | 0.0132 (5) | 0.0136 (5) | 0.0243 (7) | 0.0037 (4) | 0.0101 (5) | 0.0062 (4) |
CB65 | 0.0126 (7) | 0.0198 (8) | 0.0308 (11) | 0.0049 (6) | 0.0086 (7) | 0.0101 (7) |
OB65 | 0.0247 (7) | 0.0215 (7) | 0.0373 (10) | 0.0085 (5) | 0.0201 (7) | 0.0099 (6) |
CB16 | 0.0218 (8) | 0.0170 (7) | 0.0257 (10) | 0.0079 (6) | 0.0124 (7) | 0.0075 (6) |
CB26 | 0.0212 (8) | 0.0144 (7) | 0.0258 (10) | 0.0022 (6) | 0.0089 (7) | 0.0056 (6) |
OB26 | 0.0232 (7) | 0.0205 (6) | 0.0273 (8) | 0.0033 (5) | 0.0068 (6) | 0.0088 (6) |
CB36 | 0.0172 (7) | 0.0157 (7) | 0.0265 (10) | 0.0021 (6) | 0.0086 (7) | 0.0073 (6) |
OB36 | 0.0166 (6) | 0.0240 (7) | 0.0334 (9) | −0.0004 (5) | 0.0075 (6) | 0.0131 (6) |
CB46 | 0.0198 (8) | 0.0166 (7) | 0.0259 (10) | 0.0055 (6) | 0.0102 (7) | 0.0086 (6) |
OB46 | 0.0197 (6) | 0.0124 (5) | 0.0255 (7) | 0.0047 (4) | 0.0092 (5) | 0.0081 (5) |
CB56 | 0.0162 (8) | 0.0310 (10) | 0.0294 (11) | 0.0063 (7) | 0.0104 (7) | 0.0141 (8) |
OB56 | 0.0214 (7) | 0.0317 (8) | 0.0341 (9) | 0.0137 (6) | 0.0162 (6) | 0.0178 (7) |
CB66 | 0.0195 (10) | 0.078 (2) | 0.0469 (19) | 0.0161 (12) | 0.0164 (10) | 0.0381 (17) |
OB66 | 0.0231 (10) | 0.103 (3) | 0.0595 (19) | 0.0019 (12) | 0.0170 (11) | 0.0300 (17) |
CB17 | 0.0126 (6) | 0.0106 (6) | 0.0243 (9) | 0.0024 (5) | 0.0042 (6) | 0.0062 (6) |
CB27 | 0.0127 (6) | 0.0114 (6) | 0.0211 (8) | 0.0012 (5) | 0.0037 (6) | 0.0049 (5) |
OB27 | 0.0118 (5) | 0.0172 (6) | 0.0256 (7) | −0.0002 (4) | 0.0020 (5) | 0.0050 (5) |
CB37 | 0.0102 (6) | 0.0123 (6) | 0.0239 (9) | 0.0013 (5) | 0.0031 (6) | 0.0037 (6) |
OB37 | 0.0110 (5) | 0.0231 (7) | 0.0285 (8) | 0.0001 (5) | 0.0061 (5) | 0.0002 (6) |
CB47 | 0.0115 (6) | 0.0101 (6) | 0.0217 (8) | 0.0022 (5) | 0.0039 (6) | 0.0044 (5) |
OB47 | 0.0166 (5) | 0.0121 (5) | 0.0194 (6) | 0.0036 (4) | 0.0051 (5) | 0.0054 (4) |
CB57 | 0.0110 (6) | 0.0125 (6) | 0.0252 (9) | 0.0020 (5) | 0.0053 (6) | 0.0054 (6) |
OB57 | 0.0133 (5) | 0.0136 (5) | 0.0249 (7) | 0.0045 (4) | 0.0047 (5) | 0.0052 (5) |
CB67 | 0.0106 (6) | 0.0169 (7) | 0.0256 (9) | 0.0017 (5) | 0.0042 (6) | 0.0052 (6) |
OB67 | 0.0172 (6) | 0.0206 (6) | 0.0241 (7) | 0.0088 (5) | 0.0068 (5) | 0.0068 (5) |
O21Aa | 0.0287 (11) | 0.0177 (9) | 0.0332 (13) | 0.0060 (8) | 0.0053 (9) | 0.0062 (8) |
O21Ab | 0.024 (2) | 0.014 (2) | 0.026 (3) | 0.0043 (17) | 0.007 (2) | 0.0029 (17) |
O22Aa | 0.143 (11) | 0.060 (5) | 0.100 (8) | 0.061 (7) | 0.087 (8) | 0.045 (5) |
O22Ab | 0.081 (10) | 0.111 (15) | 0.44 (5) | 0.076 (12) | 0.14 (2) | 0.19 (3) |
O23Aa | 0.067 (5) | 0.047 (4) | 0.050 (4) | 0.030 (3) | 0.001 (3) | −0.004 (3) |
O23Ab | 0.067 (4) | 0.082 (5) | 0.043 (4) | −0.044 (4) | 0.018 (3) | 0.002 (3) |
O24A | 0.0320 (13) | 0.0257 (11) | 0.0337 (15) | 0.0002 (9) | 0.0144 (11) | 0.0089 (10) |
O26Aa | 0.0296 (14) | 0.0289 (13) | 0.0276 (15) | 0.0017 (10) | 0.0134 (11) | 0.0001 (10) |
O26Ab | 0.099 (11) | 0.120 (13) | 0.053 (7) | −0.037 (10) | 0.032 (7) | −0.032 (8) |
O32A | 0.21 (3) | 0.099 (14) | 0.26 (3) | −0.029 (16) | 0.18 (3) | −0.085 (18) |
O61Aa | 0.0199 (6) | 0.0205 (6) | 0.0240 (8) | 0.0059 (5) | 0.0060 (5) | 0.0056 (5) |
O61Ab | 0.0217 (14) | 0.047 (2) | 0.078 (3) | −0.0025 (15) | 0.0184 (18) | 0.038 (2) |
O63Aa | 0.0422 (17) | 0.0313 (15) | 0.052 (3) | 0.0158 (14) | 0.0289 (17) | 0.0265 (15) |
O63Ab | 0.49 (7) | 0.34 (5) | 0.11 (2) | 0.38 (6) | 0.13 (3) | 0.14 (3) |
O64Aa | 0.064 (3) | 0.072 (3) | 0.0337 (19) | 0.046 (3) | 0.0220 (19) | 0.0241 (19) |
O64Ab | 0.113 (12) | 0.096 (10) | 0.092 (10) | 0.052 (9) | 0.050 (10) | 0.053 (8) |
O65A | 0.0435 (15) | 0.0569 (19) | 0.0297 (13) | 0.0311 (15) | 0.0224 (11) | 0.0151 (12) |
O66Aa | 0.050 (3) | 0.036 (3) | 0.049 (4) | 0.019 (2) | 0.027 (3) | 0.022 (2) |
O66Ab | 0.18 (2) | 0.084 (12) | 0.105 (15) | 0.078 (14) | 0.097 (16) | 0.063 (11) |
O66Ac | 0.068 (5) | 0.090 (6) | 0.080 (6) | 0.038 (5) | 0.034 (5) | 0.046 (5) |
O66Ad | 0.080 (7) | 0.031 (3) | 0.048 (4) | 0.018 (3) | 0.008 (4) | 0.022 (3) |
O66Ae | 0.14 (2) | 0.28 (4) | 0.19 (3) | −0.08 (2) | −0.020 (18) | 0.18 (3) |
O66Af | 0.17 (2) | 0.29 (4) | 0.17 (2) | 0.18 (3) | 0.09 (2) | 0.12 (3) |
O66Ag | 0.10 (2) | 0.25 (5) | 0.089 (19) | −0.04 (2) | 0.039 (16) | 0.04 (2) |
O67A | 0.0343 (10) | 0.0247 (8) | 0.0643 (16) | 0.0117 (7) | 0.0369 (10) | 0.0213 (9) |
O21Ba | 0.0348 (13) | 0.0251 (11) | 0.0269 (13) | 0.0045 (10) | 0.0164 (10) | 0.0063 (9) |
O21Bb | 0.029 (3) | 0.022 (3) | 0.021 (3) | 0.006 (3) | 0.006 (2) | 0.009 (2) |
O22B | 0.32 (3) | 0.105 (10) | 0.124 (12) | 0.136 (15) | 0.154 (17) | 0.087 (10) |
O23Ba | 0.037 (3) | 0.032 (2) | 0.032 (3) | 0.016 (2) | 0.017 (2) | 0.012 (2) |
O23Bb | 0.0360 (15) | 0.0332 (14) | 0.0311 (16) | 0.0127 (11) | 0.0146 (12) | 0.0085 (12) |
O24Ba | 0.049 (2) | 0.0277 (16) | 0.0231 (17) | 0.0159 (16) | 0.0098 (16) | 0.0085 (13) |
O24Bb | 0.153 (18) | 0.186 (19) | 0.171 (19) | 0.018 (15) | 0.061 (15) | 0.117 (16) |
O26B | 0.0342 (15) | 0.0252 (14) | 0.053 (2) | 0.0037 (12) | 0.0196 (15) | −0.0036 (13) |
O61B | 0.0374 (12) | 0.0364 (12) | 0.0389 (14) | 0.0198 (10) | 0.0141 (10) | 0.0148 (10) |
O64Ba | 0.0263 (8) | 0.0250 (7) | 0.0335 (10) | 0.0020 (6) | 0.0165 (7) | 0.0017 (7) |
O64Bb | 0.22 (3) | 0.15 (2) | 0.66 (9) | 0.13 (2) | 0.35 (5) | 0.25 (4) |
O65B | 0.0601 (18) | 0.0214 (10) | 0.068 (2) | 0.0188 (11) | 0.0520 (17) | 0.0200 (11) |
O66Ba | 0.111 (7) | 0.115 (7) | 0.048 (4) | 0.050 (6) | 0.003 (4) | 0.008 (4) |
O66Bb | 0.042 (3) | 0.111 (6) | 0.072 (5) | 0.045 (4) | 0.042 (3) | 0.062 (5) |
O67B | 0.0387 (9) | 0.0377 (9) | 0.0331 (10) | 0.0264 (8) | 0.0206 (8) | 0.0196 (7) |
OW1 | 0.0277 (16) | 0.040 (2) | 0.0291 (19) | 0.0038 (14) | 0.0100 (13) | 0.0166 (15) |
OW1 | 0.24 (3) | 0.039 (7) | 0.104 (15) | −0.016 (11) | 0.087 (17) | −0.007 (8) |
OW2 | 0.031 (3) | 0.035 (3) | 0.084 (6) | 0.017 (3) | 0.028 (3) | 0.033 (3) |
OW3 | 0.24 (3) | 0.14 (2) | 0.108 (17) | 0.11 (2) | 0.039 (19) | 0.064 (15) |
OW4 | 0.081 (6) | 0.077 (6) | 0.058 (5) | 0.032 (5) | 0.010 (5) | 0.026 (5) |
OW5a | 0.072 (5) | 0.171 (12) | 0.186 (14) | 0.068 (7) | 0.069 (8) | 0.151 (13) |
OW5b | 0.068 (15) | 0.55 (10) | 0.42 (8) | −0.04 (3) | 0.07 (3) | −0.34 (8) |
OW5c | 0.65 (13) | 0.60 (12) | 0.49 (10) | 0.60 (12) | 0.46 (11) | 0.43 (10) |
OW6 | 0.074 (4) | 0.054 (3) | 0.053 (4) | 0.010 (3) | 0.021 (3) | 0.011 (3) |
OW7 | 0.14 (2) | 0.14 (2) | 0.67 (9) | 0.049 (17) | 0.17 (4) | 0.28 (4) |
OW8 | 0.084 (14) | 0.030 (6) | 0.088 (13) | 0.004 (7) | −0.028 (11) | 0.006 (6) |
OW31 | 0.049 (2) | 0.050 (2) | 0.064 (3) | 0.010 (2) | 0.026 (2) | −0.008 (2) |
CE31 | 0.041 (5) | 0.164 (17) | 0.079 (10) | 0.023 (7) | 0.028 (5) | 0.081 (11) |
OE31 | 0.093 (10) | 0.121 (14) | 0.094 (10) | 0.060 (11) | 0.048 (7) | 0.029 (10) |
CE32 | 0.040 (5) | 0.157 (17) | 0.101 (12) | 0.011 (7) | 0.018 (6) | 0.092 (13) |
OE11a | 0.0258 (18) | 0.038 (2) | 0.044 (3) | 0.0067 (16) | 0.0135 (17) | 0.0226 (19) |
CE11a | 0.018 (2) | 0.044 (4) | 0.041 (4) | 0.009 (2) | 0.010 (2) | 0.023 (3) |
CE12a | 0.043 (4) | 0.032 (3) | 0.041 (4) | 0.013 (3) | 0.025 (4) | 0.018 (3) |
OE11b | 0.041 (4) | 0.030 (3) | 0.061 (5) | 0.007 (3) | 0.011 (3) | 0.025 (3) |
CE11b | 0.077 (12) | 0.023 (5) | 0.066 (10) | 0.009 (6) | 0.007 (9) | 0.014 (5) |
CE12b | 0.060 (11) | 0.047 (8) | 0.062 (10) | 0.023 (8) | 0.017 (9) | 0.025 (7) |
O2 | 0.082 | 0.168 | 0.164 | 0.053 | 0.042 | 0.064 |
O3 | 0.268 | 0.268 | 0.268 | 0.077 | 0.120 | 0.086 |
O4 | 0.231 | 0.246 | 0.223 | 0.133 | 0.172 | 0.050 |
O1 | 0.213 | 0.241 | 0.246 | 0.144 | 0.130 | 0.113 |
O3 | 0.272 | 0.236 | 0.142 | −0.008 | 0.087 | 0.049 |
O4 | 0.156 | 0.151 | 0.074 | 0.089 | 0.066 | 0.060 |
Geometric parameters (Å, º) top
CA11—OA51 | 1.412 (2) | CB23—CB33 | 1.520 (3) |
CA11—OA47 | 1.415 (2) | CB33—OB33 | 1.422 (2) |
CA11—CA21 | 1.529 (3) | CB33—CB43 | 1.525 (3) |
CA21—OA21 | 1.420 (2) | CB43—OB43 | 1.432 (2) |
CA21—CA31 | 1.509 (3) | CB43—CB53 | 1.538 (3) |
CA31—OA31 | 1.422 (3) | OB43—CB14 | 1.417 (3) |
CA31—CA41 | 1.524 (3) | CB53—OB53 | 1.440 (2) |
CA41—OA41 | 1.430 (3) | CB53—CB63 | 1.515 (3) |
CA41—CA51 | 1.538 (3) | CB63—OB63 | 1.427 (2) |
OA41—CA12 | 1.421 (3) | CB14—OB54 | 1.412 (2) |
CA51—OA51 | 1.432 (3) | CB14—CB24 | 1.530 (3) |
CA51—CA61 | 1.516 (3) | CB24—OB24 | 1.416 (2) |
CA61—OA61 | 1.437 (3) | CB24—CB34 | 1.523 (3) |
CA12—OA52 | 1.411 (2) | CB34—OB34 | 1.424 (2) |
CA12—CA22 | 1.529 (3) | CB34—CB44 | 1.518 (3) |
CA22—OA22 | 1.421 (3) | CB44—OB44 | 1.428 (2) |
CA22—CA32 | 1.524 (3) | CB44—CB54 | 1.525 (3) |
CA32—OA32 | 1.428 (3) | OB44—CB15 | 1.417 (2) |
CA32—CA42 | 1.524 (3) | CB54—OB54 | 1.442 (3) |
CA42—OA42 | 1.431 (2) | CB54—CB64 | 1.524 (3) |
CA42—CA52 | 1.530 (3) | CB64—OB64 | 1.418 (5) |
OA42—CA13 | 1.416 (3) | CB15—OB55 | 1.415 (2) |
CA52—OA52 | 1.436 (2) | CB15—CB25 | 1.525 (3) |
CA52—CA62 | 1.518 (3) | CB25—OB25 | 1.423 (2) |
CA62—OA62 | 1.425 (3) | CB25—CB35 | 1.519 (3) |
CA13—OA53 | 1.407 (2) | CB35—OB35 | 1.430 (2) |
CA13—CA23 | 1.530 (3) | CB35—CB45 | 1.522 (3) |
CA23—OA23 | 1.420 (2) | CB45—OB45 | 1.431 (2) |
CA23—CA33 | 1.527 (3) | CB45—CB55 | 1.532 (3) |
CA33—OA33 | 1.421 (2) | OB45—CB16 | 1.414 (2) |
CA33—CA43 | 1.525 (3) | CB55—OB55 | 1.439 (2) |
CA43—OA43 | 1.436 (2) | CB55—CB65 | 1.520 (3) |
CA43—CA53 | 1.534 (3) | CB65—OB65 | 1.425 (3) |
OA43—CA14 | 1.423 (2) | CB16—OB56 | 1.409 (3) |
CA53—OA53 | 1.445 (2) | CB16—CB26 | 1.539 (3) |
CA53—CA63 | 1.523 (3) | CB26—OB26 | 1.423 (3) |
CA63—OA63 | 1.424 (3) | CB26—CB36 | 1.515 (3) |
CA14—OA54 | 1.407 (2) | CB36—OB36 | 1.435 (3) |
CA14—CA24 | 1.529 (3) | CB36—CB46 | 1.529 (3) |
CA24—OA24 | 1.420 (2) | CB46—OB46 | 1.413 (3) |
CA24—CA34 | 1.525 (3) | CB46—CB56 | 1.543 (3) |
CA34—OA34 | 1.430 (2) | OB46—CB17 | 1.417 (2) |
CA34—CA44 | 1.519 (3) | CB56—OB56 | 1.434 (3) |
CA44—OA44 | 1.424 (2) | CB56—CB66 | 1.521 (4) |
CA44—CA54 | 1.529 (3) | CB66—OB66 | 1.420 (4) |
OA44—CA15 | 1.418 (2) | CB17—OB57 | 1.414 (2) |
CA54—OA54 | 1.439 (3) | CB17—CB27 | 1.523 (3) |
CA54—CA64 | 1.513 (3) | CB27—OB27 | 1.425 (2) |
CA64—OA64 | 1.430 (3) | CB27—CB37 | 1.519 (3) |
CA15—OA55 | 1.413 (2) | CB37—OB37 | 1.427 (3) |
CA15—CA25 | 1.527 (3) | CB37—CB47 | 1.529 (3) |
CA25—OA25 | 1.421 (2) | CB47—OB47 | 1.431 (2) |
CA25—CA35 | 1.520 (3) | CB47—CB57 | 1.536 (3) |
CA35—OA35 | 1.430 (3) | CB57—OB57 | 1.439 (3) |
CA35—CA45 | 1.525 (3) | CB57—CB67 | 1.521 (3) |
CA45—OA45 | 1.433 (2) | CB67—OB67 | 1.426 (3) |
CA45—CA55 | 1.532 (3) | O22A—OW2i | 1.471 (19) |
OA45—CA16 | 1.412 (3) | O22A—OW2i | 0.73 (4) |
CA55—OA55 | 1.439 (2) | O24A—O22B | 1.49 (3) |
CA55—CA65 | 1.522 (3) | O32A—O26B | 0.67 (2) |
CA65—OA65 | 1.432 (2) | O61A—OW3 | 0.53 (6) |
CA16—OA56 | 1.412 (3) | O61A—O64B | 1.04 (3) |
CA16—CA26 | 1.534 (3) | O66A—OW2i | 1.66 (3) |
CA26—OA26 | 1.419 (2) | O66A—OW8 | 0.53 (3) |
CA26—CA36 | 1.521 (3) | O66A—OW8 | 1.05 (6) |
CA36—OA36 | 1.428 (3) | O66A—OW7 | 1.83 (5) |
CA36—CA46 | 1.520 (3) | O66A—OW4ii | 1.33 (4) |
CA46—OA46 | 1.422 (2) | O66A—OW4 | 1.29 (5) |
CA46—CA56 | 1.538 (3) | O23B—OW6 | 0.942 (8) |
OA46—CA17 | 1.420 (2) | O64B—OW3 | 1.55 (4) |
CA56—OA56 | 1.440 (3) | O66B—OE31 | 0.643 (19) |
CA56—CA66 | 1.514 (3) | O66B—CE31 | 1.544 (14) |
CA66—OA66 | 1.473 (6) | OW2—O22Aiii | 0.73 (4) |
CA66—OA66 | 1.533 (6) | OW2—O22Aiii | 1.471 (19) |
CA17—OA57 | 1.412 (2) | OW2—O66Aiii | 1.66 (3) |
CA17—CA27 | 1.526 (3) | OW4—O66Aiv | 1.33 (4) |
CA27—OA27 | 1.422 (2) | CE31—OE31 | 1.32 (2) |
CA27—CA37 | 1.521 (3) | CE31—CE32 | 1.51 (3) |
CA37—OA37 | 1.426 (2) | OE11—CE11 | 1.465 (8) |
CA37—CA47 | 1.527 (3) | CE11—CE12 | 1.506 (12) |
CA47—OA47 | 1.431 (3) | OE11—CE11 | 1.432 (18) |
CA47—CA57 | 1.531 (3) | CE11—CE12 | 1.48 (2) |
CA57—OA57 | 1.441 (3) | O1—C1 | 1.3347 |
CA57—CA67 | 1.522 (3) | O2—C1 | 1.2680 |
CA67—OA67 | 1.425 (3) | C1—C2 | 1.4670 |
CB11—OB51 | 1.411 (2) | C2—C3 | 1.5852 |
CB11—OB47 | 1.412 (3) | C3—C4 | 1.5633 |
CB11—CB21 | 1.529 (3) | C4—C5 | 1.3918 |
CB21—OB21 | 1.421 (2) | C5—C6 | 1.4835 |
CB21—CB31 | 1.519 (3) | C6—C7 | 1.6181 |
CB31—OB31 | 1.419 (2) | C7—C8 | 1.5773 |
CB31—CB41 | 1.524 (3) | C8—C9 | 1.6168 |
CB41—OB41 | 1.430 (2) | C9—C10 | 1.6361 |
CB41—CB51 | 1.535 (3) | C10—C11 | 1.5516 |
OB41—CB12 | 1.418 (3) | C11—C12 | 1.5306 |
CB51—OB51 | 1.444 (2) | C12—O3 | 1.1600 |
CB51—CB61 | 1.516 (3) | C12—O4 | 1.3052 |
CB61—OB61 | 1.432 (3) | O1—C1 | 1.1968 |
CB12—OB52 | 1.406 (2) | O2—C1 | 1.2759 |
CB12—CB22 | 1.535 (3) | C1—C2 | 1.5344 |
CB22—OB22 | 1.419 (2) | C2—C3 | 1.4162 |
CB22—CB32 | 1.524 (3) | C3—C4 | 1.5049 |
CB32—OB32 | 1.427 (2) | C4—C5 | 1.5702 |
CB32—CB42 | 1.522 (3) | C5—C6 | 1.6058 |
CB42—OB42 | 1.427 (2) | C6—C7 | 1.6363 |
CB42—CB52 | 1.529 (3) | C7—C8 | 1.5398 |
OB42—CB13 | 1.418 (2) | C8—C9 | 1.6311 |
CB52—OB52 | 1.438 (2) | C9—C10 | 1.6290 |
CB52—CB62 | 1.521 (3) | C10—C11 | 1.6309 |
CB62—OB62 | 1.424 (3) | C11—C12 | 1.5233 |
CB13—OB53 | 1.412 (2) | C12—O3 | 1.1721 |
CB13—CB23 | 1.527 (3) | C12—O4 | 1.2989 |
CB23—OB23 | 1.419 (2) | | |
| | | |
OA51—CA11—OA47 | 111.04 (16) | CB32—CB22—CB12 | 109.84 (16) |
OA51—CA11—CA21 | 110.22 (17) | OB32—CB32—CB42 | 110.67 (15) |
OA47—CA11—CA21 | 108.52 (16) | OB32—CB32—CB22 | 109.23 (17) |
OA21—CA21—CA31 | 110.50 (17) | CB42—CB32—CB22 | 108.21 (15) |
OA21—CA21—CA11 | 109.76 (17) | OB42—CB42—CB32 | 108.07 (14) |
CA31—CA21—CA11 | 110.05 (16) | OB42—CB42—CB52 | 108.77 (16) |
OA31—CA31—CA21 | 111.84 (16) | CB32—CB42—CB52 | 110.73 (15) |
OA31—CA31—CA41 | 108.12 (17) | CB13—OB42—CB42 | 118.33 (15) |
CA21—CA31—CA41 | 108.14 (16) | OB52—CB52—CB62 | 106.49 (16) |
OA41—CA41—CA31 | 108.02 (16) | OB52—CB52—CB42 | 110.52 (16) |
OA41—CA41—CA51 | 109.51 (16) | CB62—CB52—CB42 | 111.02 (16) |
CA31—CA41—CA51 | 109.54 (17) | CB12—OB52—CB52 | 114.44 (14) |
CA12—OA41—CA41 | 118.49 (15) | OB62—CB62—CB52 | 110.38 (19) |
OA51—CA51—CA61 | 104.90 (18) | OB53—CB13—OB42 | 111.56 (15) |
OA51—CA51—CA41 | 111.35 (16) | OB53—CB13—CB23 | 110.21 (15) |
CA61—CA51—CA41 | 112.51 (17) | OB42—CB13—CB23 | 106.70 (15) |
CA11—OA51—CA51 | 115.51 (16) | OB23—CB23—CB33 | 110.65 (17) |
OA61—CA61—CA51 | 109.93 (18) | OB23—CB23—CB13 | 110.46 (16) |
OA52—CA12—OA41 | 110.90 (16) | CB33—CB23—CB13 | 108.55 (16) |
OA52—CA12—CA22 | 109.64 (18) | OB33—CB33—CB23 | 110.40 (17) |
OA41—CA12—CA22 | 108.74 (16) | OB33—CB33—CB43 | 109.11 (16) |
OA22—CA22—CA32 | 111.95 (17) | CB23—CB33—CB43 | 108.99 (15) |
OA22—CA22—CA12 | 111.92 (19) | OB43—CB43—CB33 | 107.52 (15) |
CA32—CA22—CA12 | 109.02 (16) | OB43—CB43—CB53 | 109.08 (15) |
OA32—CA32—CA42 | 108.42 (18) | CB33—CB43—CB53 | 110.87 (16) |
OA32—CA32—CA22 | 111.07 (17) | CB14—OB43—CB43 | 117.65 (14) |
CA42—CA32—CA22 | 109.48 (16) | OB53—CB53—CB63 | 106.50 (15) |
OA42—CA42—CA32 | 107.45 (15) | OB53—CB53—CB43 | 111.03 (15) |
OA42—CA42—CA52 | 108.74 (16) | CB63—CB53—CB43 | 112.48 (16) |
CA32—CA42—CA52 | 110.30 (17) | CB13—OB53—CB53 | 114.01 (14) |
CA13—OA42—CA42 | 119.23 (16) | OB63—CB63—CB53 | 109.94 (15) |
OA52—CA52—CA62 | 106.00 (15) | OB54—CB14—OB43 | 111.29 (16) |
OA52—CA52—CA42 | 111.26 (16) | OB54—CB14—CB24 | 110.43 (16) |
CA62—CA52—CA42 | 111.39 (17) | OB43—CB14—CB24 | 108.05 (15) |
CA12—OA52—CA52 | 114.01 (14) | OB24—CB24—CB34 | 111.90 (16) |
OA62—CA62—CA52 | 110.49 (18) | OB24—CB24—CB14 | 110.35 (16) |
OA53—CA13—OA42 | 111.83 (17) | CB34—CB24—CB14 | 109.85 (15) |
OA53—CA13—CA23 | 110.52 (15) | OB34—CB34—CB44 | 110.82 (16) |
OA42—CA13—CA23 | 106.87 (15) | OB34—CB34—CB24 | 108.88 (16) |
OA23—CA23—CA33 | 112.51 (16) | CB44—CB34—CB24 | 108.21 (15) |
OA23—CA23—CA13 | 111.03 (16) | OB44—CB44—CB34 | 108.08 (15) |
CA33—CA23—CA13 | 108.41 (16) | OB44—CB44—CB54 | 109.90 (15) |
OA33—CA33—CA43 | 109.62 (15) | CB34—CB44—CB54 | 110.60 (16) |
OA33—CA33—CA23 | 109.34 (16) | CB15—OB44—CB44 | 117.05 (15) |
CA43—CA33—CA23 | 108.01 (15) | OB54—CB54—CB64 | 106.83 (18) |
OA43—CA43—CA33 | 107.12 (15) | OB54—CB54—CB44 | 109.89 (17) |
OA43—CA43—CA53 | 109.65 (16) | CB64—CB54—CB44 | 112.0 (2) |
CA33—CA43—CA53 | 111.10 (15) | CB14—OB54—CB54 | 113.80 (15) |
CA14—OA43—CA43 | 117.03 (16) | OB64—CB64—CB54 | 111.0 (2) |
OA53—CA53—CA63 | 105.62 (16) | OB55—CB15—OB44 | 111.29 (15) |
OA53—CA53—CA43 | 110.69 (16) | OB55—CB15—CB25 | 110.50 (14) |
CA63—CA53—CA43 | 112.32 (15) | OB44—CB15—CB25 | 107.97 (15) |
CA13—OA53—CA53 | 115.10 (15) | OB25—CB25—CB35 | 110.77 (15) |
OA63—CA63—CA53 | 110.89 (16) | OB25—CB25—CB15 | 109.82 (14) |
OA54—CA14—OA43 | 110.87 (16) | CB35—CB25—CB15 | 109.03 (15) |
OA54—CA14—CA24 | 110.64 (15) | OB35—CB35—CB25 | 110.48 (16) |
OA43—CA14—CA24 | 108.74 (15) | OB35—CB35—CB45 | 108.51 (15) |
OA24—CA24—CA34 | 111.55 (16) | CB25—CB35—CB45 | 108.73 (15) |
OA24—CA24—CA14 | 109.68 (15) | OB45—CB45—CB35 | 107.03 (15) |
CA34—CA24—CA14 | 110.73 (16) | OB45—CB45—CB55 | 109.67 (16) |
OA34—CA34—CA44 | 108.66 (15) | CB35—CB45—CB55 | 111.85 (14) |
OA34—CA34—CA24 | 110.95 (17) | CB16—OB45—CB45 | 117.85 (16) |
CA44—CA34—CA24 | 108.47 (15) | OB55—CB55—CB65 | 105.80 (16) |
OA44—CA44—CA34 | 109.10 (14) | OB55—CB55—CB45 | 110.40 (15) |
OA44—CA44—CA54 | 109.97 (16) | CB65—CB55—CB45 | 112.27 (16) |
CA34—CA44—CA54 | 109.96 (15) | CB15—OB55—CB55 | 113.67 (14) |
CA15—OA44—CA44 | 117.60 (14) | OB65—CB65—CB55 | 111.69 (17) |
OA54—CA54—CA64 | 106.56 (16) | OB56—CB16—OB45 | 110.83 (18) |
OA54—CA54—CA44 | 110.18 (16) | OB56—CB16—CB26 | 110.26 (18) |
CA64—CA54—CA44 | 112.20 (16) | OB45—CB16—CB26 | 107.50 (16) |
CA14—OA54—CA54 | 114.50 (14) | OB26—CB26—CB36 | 112.24 (18) |
OA64—CA64—CA54 | 110.90 (19) | OB26—CB26—CB16 | 109.93 (18) |
OA55—CA15—OA44 | 112.06 (14) | CB36—CB26—CB16 | 109.82 (17) |
OA55—CA15—CA25 | 110.20 (16) | OB36—CB36—CB26 | 109.19 (18) |
OA44—CA15—CA25 | 107.68 (14) | OB36—CB36—CB46 | 111.53 (17) |
OA25—CA25—CA35 | 112.07 (14) | CB26—CB36—CB46 | 108.71 (18) |
OA25—CA25—CA15 | 111.15 (16) | OB46—CB46—CB36 | 108.05 (17) |
CA35—CA25—CA15 | 108.87 (14) | OB46—CB46—CB56 | 109.67 (18) |
OA35—CA35—CA25 | 109.87 (15) | CB36—CB46—CB56 | 109.81 (17) |
OA35—CA35—CA45 | 108.70 (17) | CB46—OB46—CB17 | 117.88 (16) |
CA25—CA35—CA45 | 109.14 (14) | OB56—CB56—CB66 | 106.6 (2) |
OA45—CA45—CA35 | 106.79 (14) | OB56—CB56—CB46 | 109.9 (2) |
OA45—CA45—CA55 | 108.97 (14) | CB66—CB56—CB46 | 111.0 (2) |
CA35—CA45—CA55 | 112.57 (16) | CB16—OB56—CB56 | 114.23 (17) |
CA16—OA45—CA45 | 118.59 (14) | OB66—CB66—CB56 | 111.1 (3) |
OA55—CA55—CA65 | 106.22 (14) | OB57—CB17—OB46 | 111.48 (15) |
OA55—CA55—CA45 | 111.60 (14) | OB57—CB17—CB27 | 110.59 (18) |
CA65—CA55—CA45 | 112.10 (16) | OB46—CB17—CB27 | 107.90 (15) |
CA15—OA55—CA55 | 114.33 (13) | OB27—CB27—CB37 | 110.62 (15) |
OA65—CA65—CA55 | 111.69 (15) | OB27—CB27—CB17 | 109.90 (17) |
OA56—CA16—OA45 | 110.48 (18) | CB37—CB27—CB17 | 109.15 (15) |
OA56—CA16—CA26 | 110.38 (17) | OB37—CB37—CB27 | 107.89 (15) |
OA45—CA16—CA26 | 107.86 (16) | OB37—CB37—CB47 | 111.50 (18) |
OA26—CA26—CA36 | 110.69 (17) | CB27—CB37—CB47 | 108.49 (15) |
OA26—CA26—CA16 | 110.58 (16) | OB47—CB47—CB37 | 107.05 (14) |
CA36—CA26—CA16 | 109.86 (16) | OB47—CB47—CB57 | 108.93 (14) |
OA36—CA36—CA46 | 109.25 (16) | CB37—CB47—CB57 | 111.51 (17) |
OA36—CA36—CA26 | 110.65 (17) | CB11—OB47—CB47 | 118.22 (15) |
CA46—CA36—CA26 | 108.94 (17) | OB57—CB57—CB67 | 106.97 (15) |
OA46—CA46—CA36 | 108.55 (17) | OB57—CB57—CB47 | 110.52 (15) |
OA46—CA46—CA56 | 109.72 (17) | CB67—CB57—CB47 | 112.58 (18) |
CA36—CA46—CA56 | 110.21 (16) | CB17—OB57—CB57 | 113.49 (14) |
CA17—OA46—CA46 | 117.59 (16) | OB67—CB67—CB57 | 112.09 (16) |
OA56—CA56—CA66 | 107.3 (2) | OW3—O61A—O64B | 156 (10) |
OA56—CA56—CA46 | 109.47 (18) | OW8—O66A—OW7 | 142 (3) |
CA66—CA56—CA46 | 112.09 (19) | O61A—O64B—OW3 | 8 (5) |
CA16—OA56—CA56 | 113.76 (16) | OE31—O66B—CE31 | 58 (2) |
OA66—CA66—CA56 | 109.6 (3) | O22Aiii—OW2—O22Aiii | 40 (2) |
OA66—CA66—OA66 | 125.9 (4) | O22Aiii—OW2—O66Aiii | 112 (3) |
CA56—CA66—OA66 | 109.6 (3) | O22Aiii—OW2—O66Aiii | 142.8 (11) |
OA57—CA17—OA46 | 111.52 (16) | O61A—OW3—O64B | 16 (9) |
OA57—CA17—CA27 | 110.57 (14) | O66A—OW4—O66Aiv | 137 (2) |
OA46—CA17—CA27 | 107.82 (15) | O66A—OW8—O66A | 28 (3) |
OA27—CA27—CA37 | 112.13 (16) | OE31—CE31—CE32 | 109.2 (17) |
OA27—CA27—CA17 | 111.55 (15) | OE31—CE31—O66B | 24.4 (8) |
CA37—CA27—CA17 | 109.12 (16) | CE32—CE31—O66B | 115.1 (11) |
OA37—CA37—CA27 | 108.79 (16) | O66B—OE31—CE31 | 98 (2) |
OA37—CA37—CA47 | 110.84 (15) | OE11—CE11—CE12 | 107.6 (6) |
CA27—CA37—CA47 | 108.23 (16) | OE11—CE11—CE12 | 109.5 (12) |
OA47—CA47—CA37 | 107.63 (16) | O2—C1—O1 | 119.5 |
OA47—CA47—CA57 | 109.17 (16) | O2—C1—C2 | 109.8 |
CA37—CA47—CA57 | 111.77 (15) | O1—C1—C2 | 130.2 |
CA11—OA47—CA47 | 117.52 (16) | C1—C2—C3 | 117.4 |
OA57—CA57—CA67 | 106.26 (17) | C4—C3—C2 | 104.4 |
OA57—CA57—CA47 | 110.96 (16) | C5—C4—C3 | 116.2 |
CA67—CA57—CA47 | 112.28 (15) | C4—C5—C6 | 105.0 |
CA17—OA57—CA57 | 114.21 (15) | C5—C6—C7 | 112.4 |
OA67—CA67—CA57 | 111.64 (17) | C8—C7—C6 | 110.5 |
OB51—CB11—OB47 | 110.92 (17) | C7—C8—C9 | 112.4 |
OB51—CB11—CB21 | 110.28 (17) | C8—C9—C10 | 109.4 |
OB47—CB11—CB21 | 108.17 (15) | C11—C10—C9 | 107.5 |
OB21—CB21—CB31 | 110.68 (17) | C12—C11—C10 | 113.0 |
OB21—CB21—CB11 | 108.86 (17) | O3—C12—O4 | 95.3 |
CB31—CB21—CB11 | 109.65 (16) | O3—C12—C11 | 131.4 |
OB31—CB31—CB21 | 111.29 (16) | O4—C12—C11 | 133.2 |
OB31—CB31—CB41 | 108.03 (16) | O1—C1—O2 | 127.5 |
CB21—CB31—CB41 | 108.24 (15) | O1—C1—C2 | 127.8 |
OB41—CB41—CB31 | 107.97 (15) | O2—C1—C2 | 104.7 |
OB41—CB41—CB51 | 109.73 (15) | C3—C2—C1 | 112.1 |
CB31—CB41—CB51 | 110.10 (16) | C2—C3—C4 | 115.4 |
CB12—OB41—CB41 | 117.49 (15) | C3—C4—C5 | 107.0 |
OB51—CB51—CB61 | 105.22 (15) | C4—C5—C6 | 99.1 |
OB51—CB51—CB41 | 110.76 (16) | C5—C6—C7 | 103.5 |
CB61—CB51—CB41 | 112.60 (17) | C8—C7—C6 | 116.7 |
CB11—OB51—CB51 | 114.49 (15) | C7—C8—C9 | 97.5 |
OB61—CB61—CB51 | 111.02 (16) | C10—C9—C8 | 110.4 |
OB52—CB12—OB41 | 111.13 (16) | C9—C10—C11 | 104.6 |
OB52—CB12—CB22 | 110.79 (15) | C12—C11—C10 | 105.8 |
OB41—CB12—CB22 | 107.77 (15) | O3—C12—O4 | 121.7 |
OB22—CB22—CB32 | 112.38 (16) | O3—C12—C11 | 120.8 |
OB22—CB22—CB12 | 111.18 (15) | O4—C12—C11 | 117.5 |
| | | |
OA51—CA11—CA21—OA21 | 179.65 (16) | OB41—CB41—CB51—OB51 | −173.19 (15) |
OA47—CA11—CA21—OA21 | 57.9 (2) | CB31—CB41—CB51—OB51 | −54.5 (2) |
OA51—CA11—CA21—CA31 | 57.8 (2) | OB41—CB41—CB51—CB61 | 69.3 (2) |
OA47—CA11—CA21—CA31 | −64.0 (2) | CB31—CB41—CB51—CB61 | −171.99 (16) |
OA21—CA21—CA31—OA31 | 60.4 (2) | OB47—CB11—OB51—CB51 | 61.6 (2) |
CA11—CA21—CA31—OA31 | −178.22 (14) | CB21—CB11—OB51—CB51 | −58.2 (2) |
OA21—CA21—CA31—CA41 | 179.35 (15) | CB61—CB51—OB51—CB11 | 178.23 (18) |
CA11—CA21—CA31—CA41 | −59.28 (19) | CB41—CB51—OB51—CB11 | 56.3 (2) |
OA31—CA31—CA41—OA41 | −62.4 (2) | OB51—CB51—CB61—OB61 | −58.1 (2) |
CA21—CA31—CA41—OA41 | 176.36 (14) | CB41—CB51—CB61—OB61 | 62.6 (2) |
OA31—CA31—CA41—CA51 | 178.41 (16) | CB41—OB41—CB12—OB52 | 113.74 (17) |
CA21—CA31—CA41—CA51 | 57.1 (2) | CB41—OB41—CB12—CB22 | −124.70 (16) |
CA31—CA41—OA41—CA12 | 127.76 (17) | OB52—CB12—CB22—OB22 | −177.42 (16) |
CA51—CA41—OA41—CA12 | −113.00 (18) | OB41—CB12—CB22—OB22 | 60.8 (2) |
OA41—CA41—CA51—OA51 | −172.38 (14) | OB52—CB12—CB22—CB32 | 57.6 (2) |
CA31—CA41—CA51—OA51 | −54.1 (2) | OB41—CB12—CB22—CB32 | −64.21 (18) |
OA41—CA41—CA51—CA61 | 70.2 (2) | OB22—CB22—CB32—OB32 | 58.6 (2) |
CA31—CA41—CA51—CA61 | −171.53 (17) | CB12—CB22—CB32—OB32 | −177.05 (15) |
OA47—CA11—OA51—CA51 | 64.3 (2) | OB22—CB22—CB32—CB42 | 179.17 (16) |
CA21—CA11—OA51—CA51 | −55.9 (2) | CB12—CB22—CB32—CB42 | −56.5 (2) |
CA61—CA51—OA51—CA11 | 176.68 (16) | OB32—CB32—CB42—OB42 | −65.3 (2) |
CA41—CA51—OA51—CA11 | 54.7 (2) | CB22—CB32—CB42—OB42 | 175.01 (16) |
OA51—CA51—CA61—OA61 | −53.5 (2) | OB32—CB32—CB42—CB52 | 175.62 (17) |
CA41—CA51—CA61—OA61 | 67.7 (3) | CB22—CB32—CB42—CB52 | 56.0 (2) |
CA41—OA41—CA12—OA52 | 117.37 (18) | CB32—CB42—OB42—CB13 | 126.56 (17) |
CA41—OA41—CA12—CA22 | −122.00 (17) | CB52—CB42—OB42—CB13 | −113.17 (18) |
OA52—CA12—CA22—OA22 | −175.69 (16) | OB42—CB42—CB52—OB52 | −173.81 (14) |
OA41—CA12—CA22—OA22 | 62.9 (2) | CB32—CB42—CB52—OB52 | −55.2 (2) |
OA52—CA12—CA22—CA32 | 59.9 (2) | OB42—CB42—CB52—CB62 | 68.3 (2) |
OA41—CA12—CA22—CA32 | −61.5 (2) | CB32—CB42—CB52—CB62 | −173.13 (17) |
OA22—CA22—CA32—OA32 | 58.8 (3) | OB41—CB12—OB52—CB52 | 61.6 (2) |
CA12—CA22—CA32—OA32 | −176.80 (17) | CB22—CB12—OB52—CB52 | −58.2 (2) |
OA22—CA22—CA32—CA42 | 178.51 (19) | CB62—CB52—OB52—CB12 | 177.60 (17) |
CA12—CA22—CA32—CA42 | −57.1 (2) | CB42—CB52—OB52—CB12 | 56.9 (2) |
OA32—CA32—CA42—OA42 | −66.6 (2) | OB52—CB52—CB62—OB62 | −62.4 (2) |
CA22—CA32—CA42—OA42 | 172.11 (18) | CB42—CB52—CB62—OB62 | 57.9 (2) |
OA32—CA32—CA42—CA52 | 175.04 (16) | CB42—OB42—CB13—OB53 | 113.47 (18) |
CA22—CA32—CA42—CA52 | 53.7 (2) | CB42—OB42—CB13—CB23 | −126.10 (17) |
CA32—CA42—OA42—CA13 | 127.20 (19) | OB53—CB13—CB23—OB23 | −177.50 (16) |
CA52—CA42—OA42—CA13 | −113.42 (19) | OB42—CB13—CB23—OB23 | 61.2 (2) |
OA42—CA42—CA52—OA52 | −170.30 (15) | OB53—CB13—CB23—CB33 | 61.03 (19) |
CA32—CA42—CA52—OA52 | −52.7 (2) | OB42—CB13—CB23—CB33 | −60.26 (19) |
OA42—CA42—CA52—CA62 | 71.7 (2) | OB23—CB23—CB33—OB33 | 60.69 (19) |
CA32—CA42—CA52—CA62 | −170.74 (16) | CB13—CB23—CB33—OB33 | −177.95 (14) |
OA41—CA12—OA52—CA52 | 59.1 (2) | OB23—CB23—CB33—CB43 | −179.49 (14) |
CA22—CA12—OA52—CA52 | −61.0 (2) | CB13—CB23—CB33—CB43 | −58.12 (18) |
CA62—CA52—OA52—CA12 | 178.81 (18) | OB33—CB33—CB43—OB43 | −65.91 (19) |
CA42—CA52—OA52—CA12 | 57.6 (2) | CB23—CB33—CB43—OB43 | 173.47 (14) |
OA52—CA52—CA62—OA62 | 64.0 (2) | OB33—CB33—CB43—CB53 | 174.93 (15) |
CA42—CA52—CA62—OA62 | −174.87 (15) | CB23—CB33—CB43—CB53 | 54.31 (19) |
CA42—OA42—CA13—OA53 | 113.30 (18) | CB33—CB43—OB43—CB14 | 129.46 (16) |
CA42—OA42—CA13—CA23 | −125.63 (17) | CB53—CB43—OB43—CB14 | −110.24 (17) |
OA53—CA13—CA23—OA23 | −175.50 (17) | OB43—CB43—CB53—OB53 | −170.08 (14) |
OA42—CA13—CA23—OA23 | 62.6 (2) | CB33—CB43—CB53—OB53 | −51.86 (19) |
OA53—CA13—CA23—CA33 | 60.4 (2) | OB43—CB43—CB53—CB63 | 70.68 (18) |
OA42—CA13—CA23—CA33 | −61.47 (19) | CB33—CB43—CB53—CB63 | −171.10 (15) |
OA23—CA23—CA33—OA33 | 58.3 (2) | OB42—CB13—OB53—CB53 | 57.68 (19) |
CA13—CA23—CA33—OA33 | −178.49 (15) | CB23—CB13—OB53—CB53 | −60.66 (19) |
OA23—CA23—CA33—CA43 | 177.56 (16) | CB63—CB53—OB53—CB13 | 178.53 (14) |
CA13—CA23—CA33—CA43 | −59.3 (2) | CB43—CB53—OB53—CB13 | 55.76 (19) |
OA33—CA33—CA43—OA43 | −64.9 (2) | OB53—CB53—CB63—OB63 | −67.0 (2) |
CA23—CA33—CA43—OA43 | 176.03 (15) | CB43—CB53—CB63—OB63 | 54.9 (2) |
OA33—CA33—CA43—CA53 | 175.35 (16) | CB43—OB43—CB14—OB54 | 116.05 (17) |
CA23—CA33—CA43—CA53 | 56.3 (2) | CB43—OB43—CB14—CB24 | −122.55 (16) |
CA33—CA43—OA43—CA14 | 132.37 (16) | OB54—CB14—CB24—OB24 | −178.36 (15) |
CA53—CA43—OA43—CA14 | −106.97 (18) | OB43—CB14—CB24—OB24 | 59.71 (19) |
OA43—CA43—CA53—OA53 | −170.56 (15) | OB54—CB14—CB24—CB34 | 57.8 (2) |
CA33—CA43—CA53—OA53 | −52.3 (2) | OB43—CB14—CB24—CB34 | −64.1 (2) |
OA43—CA43—CA53—CA63 | 71.7 (2) | OB24—CB24—CB34—OB34 | 60.1 (2) |
CA33—CA43—CA53—CA63 | −170.12 (17) | CB14—CB24—CB34—OB34 | −177.01 (17) |
OA42—CA13—OA53—CA53 | 60.2 (2) | OB24—CB24—CB34—CB44 | −179.41 (16) |
CA23—CA13—OA53—CA53 | −58.7 (2) | CB14—CB24—CB34—CB44 | −56.5 (2) |
CA63—CA53—OA53—CA13 | 176.01 (16) | OB34—CB34—CB44—OB44 | −63.9 (2) |
CA43—CA53—OA53—CA13 | 54.2 (2) | CB24—CB34—CB44—OB44 | 176.82 (15) |
OA53—CA53—CA63—OA63 | −65.2 (2) | OB34—CB34—CB44—CB54 | 175.77 (17) |
CA43—CA53—CA63—OA63 | 55.6 (2) | CB24—CB34—CB44—CB54 | 56.5 (2) |
CA43—OA43—CA14—OA54 | 116.99 (17) | CB34—CB44—OB44—CB15 | 123.65 (17) |
CA43—OA43—CA14—CA24 | −121.16 (17) | CB54—CB44—OB44—CB15 | −115.56 (18) |
OA54—CA14—CA24—OA24 | 179.19 (16) | OB44—CB44—CB54—OB54 | −175.76 (17) |
OA43—CA14—CA24—OA24 | 57.2 (2) | CB34—CB44—CB54—OB54 | −56.5 (2) |
OA54—CA14—CA24—CA34 | 55.7 (2) | OB44—CB44—CB54—CB64 | 65.7 (2) |
OA43—CA14—CA24—CA34 | −66.33 (19) | CB34—CB44—CB54—CB64 | −175.09 (19) |
OA24—CA24—CA34—OA34 | 62.7 (2) | OB43—CB14—OB54—CB54 | 60.7 (2) |
CA14—CA24—CA34—OA34 | −174.84 (15) | CB24—CB14—OB54—CB54 | −59.3 (2) |
OA24—CA24—CA34—CA44 | −178.01 (14) | CB64—CB54—OB54—CB14 | −179.8 (2) |
CA14—CA24—CA34—CA44 | −55.56 (19) | CB44—CB54—OB54—CB14 | 58.5 (2) |
OA34—CA34—CA44—OA44 | −62.3 (2) | OB54—CB54—CB64—OB64 | −67.5 (3) |
CA24—CA34—CA44—OA44 | 176.95 (14) | CB44—CB54—CB64—OB64 | 52.9 (3) |
OA34—CA34—CA44—CA54 | 176.98 (17) | CB44—OB44—CB15—OB55 | 110.13 (17) |
CA24—CA34—CA44—CA54 | 56.3 (2) | CB44—OB44—CB15—CB25 | −128.43 (15) |
CA34—CA44—OA44—CA15 | 122.77 (16) | OB55—CB15—CB25—OB25 | −178.19 (16) |
CA54—CA44—OA44—CA15 | −116.55 (16) | OB44—CB15—CB25—OB25 | 59.9 (2) |
OA44—CA44—CA54—OA54 | −177.07 (14) | OB55—CB15—CB25—CB35 | 60.3 (2) |
CA34—CA44—CA54—OA54 | −56.9 (2) | OB44—CB15—CB25—CB35 | −61.65 (18) |
OA44—CA44—CA54—CA64 | 64.4 (2) | OB25—CB25—CB35—OB35 | 63.54 (19) |
CA34—CA44—CA54—CA64 | −175.48 (18) | CB15—CB25—CB35—OB35 | −175.50 (14) |
OA43—CA14—OA54—CA54 | 63.2 (2) | OB25—CB25—CB35—CB45 | −177.49 (15) |
CA24—CA14—OA54—CA54 | −57.6 (2) | CB15—CB25—CB35—CB45 | −56.52 (19) |
CA64—CA54—OA54—CA14 | −179.55 (16) | OB35—CB35—CB45—OB45 | −65.8 (2) |
CA44—CA54—OA54—CA14 | 58.5 (2) | CB25—CB35—CB45—OB45 | 173.99 (14) |
OA54—CA54—CA64—OA64 | −66.2 (2) | OB35—CB35—CB45—CB55 | 174.05 (16) |
CA44—CA54—CA64—OA64 | 54.4 (2) | CB25—CB35—CB45—CB55 | 53.8 (2) |
CA44—OA44—CA15—OA55 | 109.06 (17) | CB35—CB45—OB45—CB16 | 131.11 (17) |
CA44—OA44—CA15—CA25 | −129.59 (16) | CB55—CB45—OB45—CB16 | −107.36 (19) |
OA55—CA15—CA25—OA25 | −174.55 (13) | OB45—CB45—CB55—OB55 | −171.22 (14) |
OA44—CA15—CA25—OA25 | 62.95 (18) | CB35—CB45—CB55—OB55 | −52.6 (2) |
OA55—CA15—CA25—CA35 | 61.54 (18) | OB45—CB45—CB55—CB65 | 71.0 (2) |
OA44—CA15—CA25—CA35 | −60.97 (19) | CB35—CB45—CB55—CB65 | −170.41 (17) |
OA25—CA25—CA35—OA35 | 60.8 (2) | OB44—CB15—OB55—CB55 | 59.01 (19) |
CA15—CA25—CA35—OA35 | −175.82 (15) | CB25—CB15—OB55—CB55 | −60.9 (2) |
OA25—CA25—CA35—CA45 | 179.91 (14) | CB65—CB55—OB55—CB15 | 178.12 (15) |
CA15—CA25—CA35—CA45 | −56.72 (19) | CB45—CB55—OB55—CB15 | 56.4 (2) |
OA35—CA35—CA45—OA45 | −69.32 (18) | OB55—CB55—CB65—OB65 | −65.1 (2) |
CA25—CA35—CA45—OA45 | 170.86 (14) | CB45—CB55—CB65—OB65 | 55.4 (2) |
OA35—CA35—CA45—CA55 | 171.14 (14) | CB45—OB45—CB16—OB56 | 116.11 (19) |
CA25—CA35—CA45—CA55 | 51.32 (19) | CB45—OB45—CB16—CB26 | −123.33 (18) |
CA35—CA45—OA45—CA16 | 128.80 (17) | OB56—CB16—CB26—OB26 | −178.33 (18) |
CA55—CA45—OA45—CA16 | −109.35 (18) | OB45—CB16—CB26—OB26 | 60.7 (2) |
OA45—CA45—CA55—OA55 | −166.81 (14) | OB56—CB16—CB26—CB36 | 57.7 (2) |
CA35—CA45—CA55—OA55 | −48.55 (19) | OB45—CB16—CB26—CB36 | −63.2 (2) |
OA45—CA45—CA55—CA65 | 74.18 (18) | OB26—CB26—CB36—OB36 | 58.9 (2) |
CA35—CA45—CA55—CA65 | −167.56 (14) | CB16—CB26—CB36—OB36 | −178.46 (16) |
OA44—CA15—OA55—CA55 | 59.27 (19) | OB26—CB26—CB36—CB46 | −179.18 (15) |
CA25—CA15—OA55—CA55 | −60.62 (18) | CB16—CB26—CB36—CB46 | −56.6 (2) |
CA65—CA55—OA55—CA15 | 176.10 (14) | OB36—CB36—CB46—OB46 | −63.8 (2) |
CA45—CA55—OA55—CA15 | 53.65 (19) | CB26—CB36—CB46—OB46 | 175.78 (15) |
OA55—CA55—CA65—OA65 | −66.1 (2) | OB36—CB36—CB46—CB56 | 176.64 (19) |
CA45—CA55—CA65—OA65 | 56.1 (2) | CB26—CB36—CB46—CB56 | 56.2 (2) |
CA45—OA45—CA16—OA56 | 116.98 (17) | CB36—CB46—OB46—CB17 | 121.48 (17) |
CA45—OA45—CA16—CA26 | −122.29 (16) | CB56—CB46—OB46—CB17 | −118.84 (18) |
OA56—CA16—CA26—OA26 | 179.78 (17) | OB46—CB46—CB56—OB56 | −174.68 (16) |
OA45—CA16—CA26—OA26 | 59.0 (2) | CB36—CB46—CB56—OB56 | −56.1 (2) |
OA56—CA16—CA26—CA36 | 57.3 (2) | OB46—CB46—CB56—CB66 | 67.6 (3) |
OA45—CA16—CA26—CA36 | −63.5 (2) | CB36—CB46—CB56—CB66 | −173.8 (2) |
OA26—CA26—CA36—OA36 | 61.8 (2) | OB45—CB16—OB56—CB56 | 59.2 (2) |
CA16—CA26—CA36—OA36 | −175.77 (17) | CB26—CB16—OB56—CB56 | −59.7 (2) |
OA26—CA26—CA36—CA46 | −178.06 (17) | CB66—CB56—OB56—CB16 | 179.4 (2) |
CA16—CA26—CA36—CA46 | −55.7 (2) | CB46—CB56—OB56—CB16 | 59.0 (2) |
OA36—CA36—CA46—OA46 | −63.0 (2) | OB56—CB56—CB66—OB66 | 63.7 (4) |
CA26—CA36—CA46—OA46 | 176.06 (16) | CB46—CB56—CB66—OB66 | −176.6 (3) |
OA36—CA36—CA46—CA56 | 176.85 (18) | CB46—OB46—CB17—OB57 | 110.65 (19) |
CA26—CA36—CA46—CA56 | 55.9 (2) | CB46—OB46—CB17—CB27 | −127.73 (18) |
CA36—CA46—OA46—CA17 | 124.18 (18) | OB57—CB17—CB27—OB27 | −177.94 (14) |
CA56—CA46—OA46—CA17 | −115.32 (19) | OB46—CB17—CB27—OB27 | 59.90 (19) |
OA46—CA46—CA56—OA56 | −176.11 (16) | OB57—CB17—CB27—CB37 | 60.58 (19) |
CA36—CA46—CA56—OA56 | −56.6 (2) | OB46—CB17—CB27—CB37 | −61.6 (2) |
OA46—CA46—CA56—CA66 | 65.0 (3) | OB27—CB27—CB37—OB37 | 61.3 (2) |
CA36—CA46—CA56—CA66 | −175.6 (2) | CB17—CB27—CB37—OB37 | −177.68 (16) |
OA45—CA16—OA56—CA56 | 59.0 (2) | OB27—CB27—CB37—CB47 | −177.79 (16) |
CA26—CA16—OA56—CA56 | −60.2 (2) | CB17—CB27—CB37—CB47 | −56.7 (2) |
CA66—CA56—OA56—CA16 | −178.4 (2) | OB37—CB37—CB47—OB47 | −68.34 (19) |
CA46—CA56—OA56—CA16 | 59.7 (2) | CB27—CB37—CB47—OB47 | 172.97 (16) |
OA56—CA56—CA66—OA66 | −78.6 (3) | OB37—CB37—CB47—CB57 | 172.61 (14) |
CA46—CA56—CA66—OA66 | 41.6 (3) | CB27—CB37—CB47—CB57 | 53.9 (2) |
OA56—CA56—CA66—OA66 | 63.4 (4) | OB51—CB11—OB47—CB47 | 116.69 (17) |
CA46—CA56—CA66—OA66 | −176.4 (4) | CB21—CB11—OB47—CB47 | −122.24 (17) |
CA46—OA46—CA17—OA57 | 111.33 (18) | CB37—CB47—OB47—CB11 | 127.30 (17) |
CA46—OA46—CA17—CA27 | −127.11 (17) | CB57—CB47—OB47—CB11 | −111.99 (18) |
OA57—CA17—CA27—OA27 | −175.06 (16) | OB47—CB47—CB57—OB57 | −170.80 (15) |
OA46—CA17—CA27—OA27 | 62.8 (2) | CB37—CB47—CB57—OB57 | −52.9 (2) |
OA57—CA17—CA27—CA37 | 60.5 (2) | OB47—CB47—CB57—CB67 | 69.65 (19) |
OA46—CA17—CA27—CA37 | −61.66 (18) | CB37—CB47—CB57—CB67 | −172.42 (14) |
OA27—CA27—CA37—OA37 | 57.9 (2) | OB46—CB17—OB57—CB57 | 59.0 (2) |
CA17—CA27—CA37—OA37 | −178.00 (15) | CB27—CB17—OB57—CB57 | −61.03 (19) |
OA27—CA27—CA37—CA47 | 178.40 (15) | CB67—CB57—OB57—CB17 | 179.51 (16) |
CA17—CA27—CA37—CA47 | −57.49 (19) | CB47—CB57—OB57—CB17 | 56.6 (2) |
OA37—CA37—CA47—OA47 | −66.7 (2) | OB57—CB57—CB67—OB67 | −66.3 (2) |
CA27—CA37—CA47—OA47 | 174.09 (15) | CB47—CB57—CB67—OB67 | 55.3 (2) |
OA37—CA37—CA47—CA57 | 173.46 (17) | OW7—O66A—OW8—O66A | −143 (9) |
CA27—CA37—CA47—CA57 | 54.2 (2) | OE31—O66B—CE31—CE32 | 81 (3) |
OA51—CA11—OA47—CA47 | 115.63 (19) | CE32—CE31—OE31—O66B | −109 (3) |
CA21—CA11—OA47—CA47 | −123.08 (18) | O2—C1—C2—C3 | −172.5 |
CA37—CA47—OA47—CA11 | 124.20 (17) | O1—C1—C2—C3 | 16.2 |
CA57—CA47—OA47—CA11 | −114.30 (17) | C1—C2—C3—C4 | 110.7 |
OA47—CA47—CA57—OA57 | −170.87 (14) | C2—C3—C4—C5 | 167.9 |
CA37—CA47—CA57—OA57 | −51.9 (2) | C3—C4—C5—C6 | −46.6 |
OA47—CA47—CA57—CA67 | 70.4 (2) | C4—C5—C6—C7 | 115.0 |
CA37—CA47—CA57—CA67 | −170.67 (18) | C5—C6—C7—C8 | 149.6 |
OA46—CA17—OA57—CA57 | 60.4 (2) | C6—C7—C8—C9 | −20.7 |
CA27—CA17—OA57—CA57 | −59.6 (2) | C7—C8—C9—C10 | −168.7 |
CA67—CA57—OA57—CA17 | 177.21 (15) | C8—C9—C10—C11 | −98.4 |
CA47—CA57—OA57—CA17 | 54.9 (2) | C9—C10—C11—C12 | −151.8 |
OA57—CA57—CA67—OA67 | −64.3 (2) | C10—C11—C12—O3 | −114.1 |
CA47—CA57—CA67—OA67 | 57.2 (2) | C10—C11—C12—O4 | 63.7 |
OB51—CB11—CB21—OB21 | −179.90 (16) | O1—C1—C2—C3 | 24.4 |
OB47—CB11—CB21—OB21 | 58.6 (2) | O2—C1—C2—C3 | −157.8 |
OB51—CB11—CB21—CB31 | 58.9 (2) | C1—C2—C3—C4 | 149.8 |
OB47—CB11—CB21—CB31 | −62.58 (19) | C2—C3—C4—C5 | 109.6 |
OB21—CB21—CB31—OB31 | 62.9 (2) | C3—C4—C5—C6 | −169.3 |
CB11—CB21—CB31—OB31 | −176.95 (16) | C4—C5—C6—C7 | 159.5 |
OB21—CB21—CB31—CB41 | −178.49 (17) | C5—C6—C7—C8 | −83.8 |
CB11—CB21—CB31—CB41 | −58.4 (2) | C6—C7—C8—C9 | −113.8 |
OB31—CB31—CB41—OB41 | −63.1 (2) | C7—C8—C9—C10 | −69.4 |
CB21—CB31—CB41—OB41 | 176.25 (16) | C8—C9—C10—C11 | −65.4 |
OB31—CB31—CB41—CB51 | 177.10 (16) | C9—C10—C11—C12 | 169.2 |
CB21—CB31—CB41—CB51 | 56.5 (2) | C10—C11—C12—O3 | −175.4 |
CB31—CB41—OB41—CB12 | 128.98 (17) | C10—C11—C12—O4 | 3.2 |
CB51—CB41—OB41—CB12 | −111.02 (18) | | |
Symmetry codes: (i) x, y, z+1; (ii) x−1, y, z; (iii) x, y, z−1; (iv) x+1, y, z. |
(RT) cyclomaltoheptaose + 1,12-dodecanedioic acid inclusion complex
top
Crystal data top
2(C42H70O35)·C12H22O4·0.51(C2H6O)·22.18(H2O) | V = 3735.2 (12) Å3 |
Mr = 2923.49 | Z = 1 |
Triclinic, P1 | F(000) = 1565 |
Hall symbol: P 1 | Dx = 1.300 Mg m−3 |
a = 18.220 (3) Å | Cu Kα radiation, λ = 1.54180 Å |
b = 15.488 (3) Å | µ = 1.02 mm−1 |
c = 15.409 (3) Å | T = 293 K |
α = 102.903 (6)° | Diamond shaped, colorless |
β = 113.122 (5)° | 0.5 × 0.5 × 0.3 mm |
γ = 99.708 (5)° | |
Data collection top
Syntex diffractometer | 8235 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.053 |
Graphite monochromator | θmax = 55.0°, θmin = 2.8° |
θ–2θ,scan speed 4.5° per min | h = −19→17 |
Absorption correction: applied | k = −16→16 |
| l = 0→16 |
9805 measured reflections | 3 standard reflections every 97 reflections |
9795 independent reflections | |
Refinement top
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)] = 0.083 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.248 | Calculated w = 1/[σ2(Fo2) + (0.1852P)2 + 2.7569P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 0.562 |
9795 reflections | Δρmax = 0.54 e Å−3 |
1365 parameters | Δρmin = −0.41 e Å−3 |
69 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: isomorphous molecular replacement | Absolute structure parameter: −0.4 (3) |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
CA11 | 0.2608 (10) | 0.1923 (11) | 0.6302 (13) | 0.055 (2)* | |
HA11 | 0.2608 | 0.1843 | 0.6915 | 0.072* | |
CA21 | 0.3276 (10) | 0.1537 (11) | 0.6135 (12) | 0.057 (2)* | |
HA21 | 0.3146 | 0.0879 | 0.6074 | 0.073* | |
OA21 | 0.4063 (9) | 0.1995 (10) | 0.6940 (12) | 0.0686 (19) | |
HA2A | 0.4280 | 0.2450 | 0.6844 | 0.089* | |
CA31 | 0.3259 (10) | 0.1631 (11) | 0.5151 (12) | 0.053 (2)* | |
HA31 | 0.3376 | 0.2284 | 0.5191 | 0.070* | |
OA31 | 0.3859 (9) | 0.1250 (10) | 0.4963 (12) | 0.0643 (17) | |
HA3A | 0.4324 | 0.1530 | 0.5419 | 0.084* | |
CA41 | 0.2405 (9) | 0.1102 (11) | 0.4327 (13) | 0.054 (2)* | |
HA41 | 0.2304 | 0.0441 | 0.4249 | 0.070* | |
OA41 | 0.2382 (9) | 0.1259 (10) | 0.3425 (11) | 0.0576 (15)* | |
CA51 | 0.1736 (10) | 0.1458 (11) | 0.4544 (13) | 0.061 (2)* | |
HA51 | 0.1786 | 0.2091 | 0.4519 | 0.079* | |
OA51 | 0.1828 (9) | 0.1438 (10) | 0.5511 (11) | 0.0629 (16)* | |
CA61 | 0.0875 (10) | 0.0853 (12) | 0.3825 (14) | 0.073 (3) | |
HA6M | 0.0472 | 0.1122 | 0.3959 | 0.095* | |
HA6N | 0.0781 | 0.0821 | 0.3152 | 0.095* | |
OA61 | 0.0753 (9) | −0.0057 (11) | 0.3896 (12) | 0.087 (2) | |
HA61 | 0.0437 | −0.0138 | 0.4148 | 0.113* | |
CA12 | 0.2098 (9) | 0.0477 (11) | 0.2568 (12) | 0.053 (2)* | |
HA12 | 0.1985 | −0.0086 | 0.2741 | 0.069* | |
CA22 | 0.2783 (10) | 0.0485 (11) | 0.2238 (13) | 0.060 (2)* | |
HA22 | 0.2586 | −0.0058 | 0.1649 | 0.078* | |
OA22 | 0.3497 (9) | 0.0422 (10) | 0.2980 (12) | 0.0657 (17) | |
HA2B | 0.3656 | 0.0006 | 0.2742 | 0.085* | |
CA32 | 0.2928 (10) | 0.1350 (11) | 0.1931 (13) | 0.057 (2)* | |
HA32 | 0.3136 | 0.1904 | 0.2511 | 0.074* | |
OA32 | 0.3523 (9) | 0.1332 (11) | 0.1550 (12) | 0.0726 (19) | |
HA3B | 0.3874 | 0.1837 | 0.1804 | 0.094* | |
CA42 | 0.2123 (10) | 0.1364 (11) | 0.1128 (13) | 0.057 (2)* | |
HA42 | 0.1953 | 0.0857 | 0.0516 | 0.075* | |
OA42 | 0.2269 (9) | 0.2228 (10) | 0.0954 (11) | 0.0552 (15)* | |
CA52 | 0.1441 (10) | 0.1285 (11) | 0.1459 (13) | 0.058 (2)* | |
HA52 | 0.1546 | 0.1854 | 0.1977 | 0.075* | |
OA52 | 0.1358 (9) | 0.0502 (10) | 0.1800 (12) | 0.0640 (17)* | |
CA62 | 0.0546 (13) | 0.106 (2) | 0.052 (2) | 0.165 (11) | |
HA6A | 0.0546 | 0.1534 | 0.0199 | 0.214* | |
HA6B | 0.0424 | 0.0469 | 0.0030 | 0.214* | |
OA62 | −0.0021 (11) | 0.1033 (13) | 0.0855 (15) | 0.121 (4) | |
HA62 | −0.0009 | 0.0637 | 0.1132 | 0.157* | |
CA13 | 0.2094 (10) | 0.2243 (11) | −0.0028 (12) | 0.053 (2)* | |
HA13 | 0.1951 | 0.1610 | −0.0462 | 0.069* | |
CA23 | 0.2848 (10) | 0.2806 (11) | 0.0002 (13) | 0.058 (2)* | |
HA23 | 0.2718 | 0.2826 | −0.0673 | 0.075* | |
OA23 | 0.3526 (9) | 0.2404 (10) | 0.0311 (12) | 0.0715 (19) | |
HA2C | 0.3535 | 0.2209 | 0.0766 | 0.093* | |
CA33 | 0.3071 (9) | 0.3787 (11) | 0.0675 (12) | 0.052 (2)* | |
HA33 | 0.3186 | 0.3792 | 0.1354 | 0.068* | |
OA33 | 0.3789 (9) | 0.4344 (10) | 0.0674 (12) | 0.0618 (17) | |
HA3C | 0.3826 | 0.4893 | 0.0887 | 0.080* | |
CA43 | 0.2347 (9) | 0.4167 (11) | 0.0251 (12) | 0.0489 (19)* | |
HA43 | 0.2270 | 0.4226 | −0.0397 | 0.064* | |
OA43 | 0.2555 (8) | 0.5068 (10) | 0.0965 (11) | 0.0541 (14)* | |
CA53 | 0.1566 (10) | 0.3560 (11) | 0.0158 (13) | 0.056 (2)* | |
HA53 | 0.1621 | 0.3593 | 0.0824 | 0.073* | |
OA53 | 0.1413 (9) | 0.2608 (10) | −0.0404 (11) | 0.0585 (15)* | |
CA63 | 0.0782 (10) | 0.3819 (12) | −0.0415 (14) | 0.066 (3) | |
HA6C | 0.0293 | 0.3364 | −0.0519 | 0.086* | |
HA6D | 0.0797 | 0.4415 | −0.0030 | 0.086* | |
OA63 | 0.0731 (9) | 0.3856 (11) | −0.1363 (12) | 0.076 (2) | |
HA63 | 0.0242 | 0.3741 | −0.1763 | 0.099* | |
CA14 | 0.2438 (9) | 0.5815 (11) | 0.0588 (12) | 0.051 (2)* | |
HA14 | 0.2265 | 0.5598 | −0.0130 | 0.066* | |
CA24 | 0.3237 (9) | 0.6560 (11) | 0.1075 (12) | 0.051 (2)* | |
HA24 | 0.3155 | 0.7052 | 0.0774 | 0.066* | |
OA24 | 0.3868 (9) | 0.6214 (10) | 0.0909 (12) | 0.0587 (15) | |
HA2D | 0.4087 | 0.6550 | 0.0683 | 0.076* | |
CA34 | 0.3509 (9) | 0.6970 (11) | 0.2185 (12) | 0.053 (2)* | |
HA34 | 0.3610 | 0.6493 | 0.2505 | 0.069* | |
OA34 | 0.4252 (8) | 0.7729 (10) | 0.2639 (12) | 0.0604 (16) | |
HA3D | 0.4139 | 0.8180 | 0.2483 | 0.078* | |
CA44 | 0.2804 (9) | 0.7303 (11) | 0.2298 (12) | 0.0464 (19)* | |
HA44 | 0.2723 | 0.7802 | 0.2008 | 0.060* | |
OA44 | 0.3042 (8) | 0.7649 (10) | 0.3347 (11) | 0.0480 (13)* | |
CA54 | 0.2016 (10) | 0.6523 (11) | 0.1781 (13) | 0.055 (2)* | |
HA54 | 0.2093 | 0.6037 | 0.2094 | 0.072* | |
OA54 | 0.1809 (9) | 0.6147 (10) | 0.0749 (11) | 0.0584 (15)* | |
CA64 | 0.1277 (10) | 0.6836 (13) | 0.1827 (14) | 0.081 (4) | |
HA6E | 0.0772 | 0.6325 | 0.1442 | 0.105* | |
HA6F | 0.1362 | 0.7026 | 0.2512 | 0.105* | |
OA64 | 0.1189 (10) | 0.7583 (12) | 0.1445 (13) | 0.102 (3) | |
HA64 | 0.1622 | 0.8008 | 0.1759 | 0.132* | |
CA15 | 0.3046 (9) | 0.8566 (11) | 0.3759 (12) | 0.0472 (19)* | |
HA15 | 0.2988 | 0.8883 | 0.3262 | 0.061* | |
CA25 | 0.3876 (9) | 0.9054 (11) | 0.4651 (12) | 0.0454 (19)* | |
HA25 | 0.3877 | 0.9689 | 0.4929 | 0.059* | |
OA25 | 0.4549 (8) | 0.9098 (10) | 0.4391 (11) | 0.0542 (15) | |
HA2E | 0.4542 | 0.8573 | 0.4124 | 0.071* | |
CA35 | 0.3967 (9) | 0.8583 (11) | 0.5429 (12) | 0.051 (2)* | |
HA35 | 0.3967 | 0.7947 | 0.5159 | 0.066* | |
OA35 | 0.4730 (9) | 0.9044 (10) | 0.6316 (11) | 0.0639 (17) | |
HA3E | 0.4992 | 0.9483 | 0.6240 | 0.083* | |
CA45 | 0.3250 (9) | 0.8554 (11) | 0.5682 (12) | 0.0474 (19)* | |
HA45 | 0.3292 | 0.9181 | 0.6044 | 0.062* | |
OA45 | 0.3312 (8) | 0.7986 (10) | 0.6309 (11) | 0.0539 (14)* | |
CA55 | 0.2411 (10) | 0.8151 (11) | 0.4751 (12) | 0.056 (2)* | |
HA55 | 0.2315 | 0.7486 | 0.4467 | 0.073* | |
OA55 | 0.2389 (9) | 0.8596 (10) | 0.4016 (11) | 0.0553 (15)* | |
CA65 | 0.1687 (10) | 0.8315 (12) | 0.4976 (13) | 0.064 (2) | |
HA6G | 0.1172 | 0.8079 | 0.4362 | 0.083* | |
HA6H | 0.1632 | 0.7980 | 0.5420 | 0.083* | |
OA65 | 0.1819 (9) | 0.9285 (11) | 0.5431 (13) | 0.083 (2) | |
HA65 | 0.1378 | 0.9374 | 0.5389 | 0.108* | |
CA16 | 0.3260 (10) | 0.8331 (12) | 0.7218 (13) | 0.062 (2)* | |
HA16 | 0.3247 | 0.8974 | 0.7316 | 0.080* | |
CA26 | 0.4044 (10) | 0.8300 (11) | 0.8068 (13) | 0.058 (2)* | |
HA26 | 0.4026 | 0.8560 | 0.8699 | 0.076* | |
OA26 | 0.4776 (9) | 0.8828 (10) | 0.8100 (12) | 0.0709 (19) | |
HA2F | 0.4648 | 0.9058 | 0.7650 | 0.092* | |
CA36 | 0.4040 (9) | 0.7296 (11) | 0.7936 (13) | 0.055 (2)* | |
HA36 | 0.4069 | 0.7031 | 0.7314 | 0.072* | |
OA36 | 0.4754 (9) | 0.7256 (10) | 0.8765 (12) | 0.0655 (17) | |
HA3F | 0.4853 | 0.7666 | 0.9271 | 0.085* | |
CA46 | 0.3247 (10) | 0.6763 (11) | 0.7893 (13) | 0.053 (2)* | |
HA46 | 0.3229 | 0.6998 | 0.8528 | 0.068* | |
OA46 | 0.3231 (8) | 0.5812 (10) | 0.7699 (11) | 0.0508 (14)* | |
CA56 | 0.2493 (10) | 0.6836 (12) | 0.7048 (14) | 0.068 (3)* | |
HA56 | 0.2491 | 0.6554 | 0.6410 | 0.088* | |
OA56 | 0.2547 (9) | 0.7818 (10) | 0.7195 (12) | 0.0678 (17)* | |
CA66 | 0.1679 (11) | 0.6418 (14) | 0.7016 (18) | 0.103 (5) | |
HA66 | 0.1616 | 0.5753 | 0.6862 | 0.134* | |
OA66 | 0.1688 (16) | 0.671 (2) | 0.796 (3) | 0.172 (10) | 0.69 |
HA6I | 0.2108 | 0.7142 | 0.8344 | 0.224* | 0.69 |
OC66 | 0.0991 (16) | 0.652 (2) | 0.618 (3) | 0.100 (10) | 0.31 |
CA17 | 0.3139 (9) | 0.5373 (11) | 0.8379 (12) | 0.050 (2)* | |
HA17 | 0.3192 | 0.5840 | 0.8963 | 0.065* | |
CA27 | 0.3839 (10) | 0.4914 (11) | 0.8703 (12) | 0.051 (2)* | |
HA27 | 0.3781 | 0.4607 | 0.9174 | 0.067* | |
OA27 | 0.4634 (8) | 0.5604 (10) | 0.9197 (11) | 0.0581 (16) | |
HA2G | 0.4803 | 0.5740 | 0.9801 | 0.076* | |
CA37 | 0.3760 (9) | 0.4196 (11) | 0.7811 (12) | 0.052 (2)* | |
HA37 | 0.3813 | 0.4491 | 0.7330 | 0.068* | |
OA37 | 0.4413 (9) | 0.3760 (10) | 0.8128 (12) | 0.0674 (18) | |
HA3G | 0.4219 | 0.3246 | 0.8135 | 0.088* | |
CA47 | 0.2920 (9) | 0.3500 (11) | 0.7342 (12) | 0.050 (2)* | |
HA47 | 0.2888 | 0.3156 | 0.7794 | 0.065* | |
OA47 | 0.2807 (8) | 0.2871 (10) | 0.6423 (11) | 0.0504 (14)* | |
CA57 | 0.2218 (9) | 0.3968 (11) | 0.7092 (12) | 0.052 (2)* | |
HA57 | 0.2196 | 0.4223 | 0.6558 | 0.068* | |
OA57 | 0.2371 (8) | 0.4707 (10) | 0.7956 (11) | 0.0574 (15)* | |
CA67 | 0.1373 (10) | 0.3312 (11) | 0.6770 (14) | 0.067 (3) | |
HA6K | 0.0960 | 0.3650 | 0.6651 | 0.087* | |
HA6L | 0.1219 | 0.2837 | 0.6149 | 0.087* | |
OA67 | 0.1367 (9) | 0.2886 (11) | 0.7496 (12) | 0.084 (2) | |
HA67 | 0.1115 | 0.2335 | 0.7220 | 0.109* | |
CB11 | 0.7323 (10) | 0.3248 (11) | 0.8714 (12) | 0.055 (2)* | |
HB11 | 0.7333 | 0.2641 | 0.8801 | 0.071* | |
CB21 | 0.6649 (10) | 0.3560 (11) | 0.8953 (12) | 0.053 (2)* | |
HB21 | 0.6780 | 0.3602 | 0.9645 | 0.069* | |
OB21 | 0.5866 (9) | 0.2914 (10) | 0.8325 (12) | 0.0655 (18) | |
HB2A | 0.5827 | 0.2720 | 0.7764 | 0.085* | |
CB31 | 0.6657 (9) | 0.4517 (11) | 0.8843 (12) | 0.051 (2)* | |
HB31 | 0.6528 | 0.4491 | 0.8156 | 0.066* | |
OB31 | 0.6060 (8) | 0.4841 (10) | 0.9110 (11) | 0.0590 (16) | |
HB3A | 0.6120 | 0.4774 | 0.9645 | 0.077* | |
CB41 | 0.7512 (9) | 0.5170 (11) | 0.9548 (12) | 0.0473 (19)* | |
HB41 | 0.7616 | 0.5234 | 1.0237 | 0.062* | |
OB41 | 0.7520 (8) | 0.6049 (10) | 0.9387 (11) | 0.0516 (14)* | |
CB51 | 0.8183 (10) | 0.4820 (11) | 0.9348 (13) | 0.055 (2)* | |
HB51 | 0.8119 | 0.4846 | 0.8693 | 0.071* | |
OB51 | 0.8107 (8) | 0.3887 (10) | 0.9347 (11) | 0.0593 (15)* | |
CB61 | 0.9038 (10) | 0.5374 (12) | 1.0106 (14) | 0.072 (3) | |
HB6C | 0.9438 | 0.5144 | 0.9923 | 0.093* | |
HB6D | 0.9117 | 0.6012 | 1.0117 | 0.093* | |
OB61 | 0.9189 (9) | 0.5333 (11) | 1.1078 (12) | 0.085 (2) | |
HB61 | 0.9180 | 0.4805 | 1.1089 | 0.111* | |
CB12 | 0.7812 (9) | 0.6845 (11) | 1.0232 (12) | 0.050 (2)* | |
HB12 | 0.7925 | 0.6653 | 1.0826 | 0.065* | |
CB22 | 0.7137 (10) | 0.7331 (11) | 1.0080 (13) | 0.057 (2)* | |
HB22 | 0.7338 | 0.7868 | 1.0675 | 0.074* | |
OB22 | 0.6403 (9) | 0.6742 (10) | 0.9983 (12) | 0.0643 (17) | |
HB2B | 0.6270 | 0.6997 | 1.0401 | 0.084* | |
CB32 | 0.6993 (9) | 0.7683 (11) | 0.9197 (12) | 0.053 (2)* | |
HB32 | 0.6792 | 0.7158 | 0.8590 | 0.069* | |
OB32 | 0.6390 (9) | 0.8178 (10) | 0.9088 (12) | 0.0706 (19) | |
HB3B | 0.5947 | 0.7864 | 0.8610 | 0.092* | |
CB42 | 0.7788 (10) | 0.8301 (11) | 0.9373 (13) | 0.055 (2)* | |
HB42 | 0.7966 | 0.8861 | 0.9937 | 0.072* | |
OB42 | 0.7664 (8) | 0.8536 (10) | 0.8487 (11) | 0.0528 (14)* | |
CB52 | 0.8465 (10) | 0.7791 (11) | 0.9569 (13) | 0.060 (2)* | |
HB52 | 0.8303 | 0.7276 | 0.8966 | 0.078* | |
OB52 | 0.8545 (8) | 0.7435 (10) | 1.0360 (11) | 0.0568 (15)* | |
CB62 | 0.9304 (10) | 0.8416 (13) | 0.9842 (15) | 0.087 (4) | |
HB6E | 0.9713 | 0.8072 | 0.9961 | 0.113* | |
HB6F | 0.9277 | 0.8645 | 0.9296 | 0.113* | |
OB62 | 0.9547 (9) | 0.9168 (11) | 1.0709 (14) | 0.119 (4) | |
HB62 | 0.9956 | 0.9557 | 1.0793 | 0.155* | |
CB13 | 0.7876 (10) | 0.9488 (11) | 0.8575 (13) | 0.053 (2)* | |
HB13 | 0.8019 | 0.9865 | 0.9251 | 0.068* | |
CB23 | 0.7114 (10) | 0.9661 (11) | 0.7832 (13) | 0.055 (2)* | |
HB23 | 0.7254 | 1.0313 | 0.7872 | 0.071* | |
OB23 | 0.6435 (9) | 0.9478 (10) | 0.8088 (12) | 0.0652 (17) | |
HB2C | 0.5993 | 0.9376 | 0.7597 | 0.085* | |
CB33 | 0.6887 (9) | 0.9069 (11) | 0.6783 (12) | 0.052 (2)* | |
HB33 | 0.6744 | 0.8413 | 0.6727 | 0.068* | |
OB33 | 0.6190 (8) | 0.9263 (10) | 0.6092 (11) | 0.0592 (16) | |
HB3C | 0.5788 | 0.8801 | 0.5816 | 0.077* | |
CB43 | 0.7628 (9) | 0.9306 (11) | 0.6581 (12) | 0.0466 (19)* | |
HB43 | 0.7727 | 0.9940 | 0.6557 | 0.061* | |
OB43 | 0.7406 (9) | 0.8669 (10) | 0.5618 (11) | 0.0579 (15)* | |
CB53 | 0.8403 (10) | 0.9211 (11) | 0.7367 (13) | 0.058 (2)* | |
HB53 | 0.8342 | 0.8557 | 0.7307 | 0.075* | |
OB53 | 0.8547 (9) | 0.9723 (10) | 0.8359 (11) | 0.0581 (15)* | |
CB63 | 0.9191 (10) | 0.9618 (12) | 0.7289 (14) | 0.068 (3) | |
HB6G | 0.9674 | 0.9586 | 0.7837 | 0.088* | |
HB6H | 0.9168 | 0.9257 | 0.6672 | 0.088* | |
OB63 | 0.9269 (9) | 1.0536 (10) | 0.7313 (13) | 0.086 (2) | |
HB63 | 0.9755 | 1.0796 | 0.7469 | 0.112* | |
CB14 | 0.7539 (10) | 0.9021 (11) | 0.4904 (13) | 0.059 (2)* | |
HB14 | 0.7715 | 0.9698 | 0.5161 | 0.077* | |
CB24 | 0.6718 (10) | 0.8700 (11) | 0.3969 (13) | 0.056 (2)* | |
HB24 | 0.6802 | 0.8971 | 0.3486 | 0.073* | |
OB24 | 0.6102 (9) | 0.9016 (10) | 0.4170 (11) | 0.0566 (15) | |
HB2D | 0.6052 | 0.8837 | 0.4612 | 0.074* | |
CB34 | 0.6453 (10) | 0.7664 (11) | 0.3515 (13) | 0.054 (2)* | |
HB34 | 0.6361 | 0.7376 | 0.3983 | 0.071* | |
OB34 | 0.5709 (9) | 0.7364 (10) | 0.2609 (11) | 0.0630 (17) | |
HB3D | 0.5659 | 0.7792 | 0.2378 | 0.082* | |
CB44 | 0.7162 (9) | 0.7394 (11) | 0.3329 (12) | 0.051 (2)* | |
HB44 | 0.7239 | 0.7656 | 0.2837 | 0.066* | |
OB44 | 0.6930 (8) | 0.6399 (10) | 0.2949 (11) | 0.0513 (14)* | |
CB54 | 0.7951 (10) | 0.7729 (11) | 0.4269 (13) | 0.062 (2)* | |
HB54 | 0.7878 | 0.7432 | 0.4740 | 0.080* | |
OB54 | 0.8162 (9) | 0.8718 (10) | 0.4701 (12) | 0.0670 (17)* | |
CB64 | 0.8687 (11) | 0.7546 (14) | 0.4129 (16) | 0.095 (4) | |
HB6I | 0.9189 | 0.7852 | 0.4749 | 0.123* | |
HB6J | 0.8624 | 0.6887 | 0.3958 | 0.123* | |
OB64 | 0.8767 (12) | 0.7857 (13) | 0.3389 (17) | 0.137 (5) | |
HB64 | 0.8899 | 0.7480 | 0.3055 | 0.178* | |
CB15 | 0.6911 (9) | 0.6000 (11) | 0.2006 (12) | 0.050 (2)* | |
HB15 | 0.6967 | 0.6479 | 0.1696 | 0.065* | |
CB25 | 0.6085 (9) | 0.5267 (11) | 0.1350 (12) | 0.050 (2)* | |
HB25 | 0.6072 | 0.4988 | 0.0705 | 0.065* | |
OB25 | 0.5416 (9) | 0.5695 (10) | 0.1190 (11) | 0.0585 (15) | |
HB2E | 0.5502 | 0.6058 | 0.1720 | 0.076* | |
CB35 | 0.5982 (9) | 0.4528 (11) | 0.1803 (12) | 0.049 (2)* | |
HB35 | 0.5982 | 0.4798 | 0.2442 | 0.064* | |
OB35 | 0.5228 (9) | 0.3823 (10) | 0.1171 (12) | 0.0677 (18) | |
HB3E | 0.5113 | 0.3512 | 0.1491 | 0.088* | |
CB45 | 0.6712 (9) | 0.4111 (11) | 0.1979 (12) | 0.049 (2)* | |
HB45 | 0.6671 | 0.3771 | 0.1335 | 0.064* | |
OB45 | 0.6639 (9) | 0.3484 (10) | 0.2510 (11) | 0.0546 (14)* | |
CB55 | 0.7537 (10) | 0.4858 (11) | 0.2562 (13) | 0.057 (2)* | |
HB55 | 0.7620 | 0.5122 | 0.3245 | 0.074* | |
OB55 | 0.7567 (8) | 0.5583 (10) | 0.2127 (11) | 0.0521 (14)* | |
CB65 | 0.8266 (10) | 0.4485 (12) | 0.2591 (14) | 0.071 (3) | |
HB6K | 0.8777 | 0.4990 | 0.2942 | 0.092* | |
HB6L | 0.8316 | 0.4044 | 0.2955 | 0.092* | |
OB65 | 0.8157 (10) | 0.4045 (11) | 0.1611 (13) | 0.093 (3) | |
HB65 | 0.8443 | 0.4395 | 0.1462 | 0.121* | |
CB16 | 0.6692 (10) | 0.2593 (11) | 0.2160 (13) | 0.062 (2)* | |
HB16 | 0.6699 | 0.2503 | 0.1514 | 0.081* | |
CB26 | 0.5926 (10) | 0.1906 (12) | 0.2032 (13) | 0.064 (3)* | |
HB26 | 0.5956 | 0.1281 | 0.1772 | 0.084* | |
OB26 | 0.5183 (9) | 0.2022 (10) | 0.1313 (12) | 0.077 (2) | |
HB2F | 0.5150 | 0.2544 | 0.1515 | 0.101* | |
CB36 | 0.5910 (10) | 0.2001 (11) | 0.3001 (13) | 0.056 (2)* | |
HB36 | 0.5872 | 0.2618 | 0.3272 | 0.073* | |
OB36 | 0.5188 (9) | 0.1301 (10) | 0.2855 (12) | 0.0722 (19) | |
HB3F | 0.5131 | 0.1404 | 0.3367 | 0.094* | |
CB46 | 0.6703 (9) | 0.1866 (11) | 0.3713 (12) | 0.056 (2)* | |
HB46 | 0.6723 | 0.1234 | 0.3469 | 0.073* | |
OB46 | 0.6722 (8) | 0.2033 (10) | 0.4668 (11) | 0.0523 (14)* | |
CB56 | 0.7461 (10) | 0.2559 (12) | 0.3807 (13) | 0.066 (3)* | |
HB56 | 0.7474 | 0.3191 | 0.4116 | 0.086* | |
OB56 | 0.7409 (9) | 0.2456 (10) | 0.2824 (12) | 0.0725 (19)* | |
CB66 | 0.8285 (12) | 0.2373 (18) | 0.4409 (17) | 0.111 (6) | |
HB66 | 0.8339 | 0.2454 | 0.5083 | 0.144* | |
OB66 | 0.898 (2) | 0.301 (3) | 0.450 (3) | 0.136 (12) | 0.38 |
HB6Aa | 0.9048 | 0.3520 | 0.4861 | 0.177* | 0.38 |
OD66 | 0.8251 (14) | 0.145 (2) | 0.401 (2) | 0.130 (7) | 0.62 |
CB17 | 0.6802 (9) | 0.1326 (11) | 0.5117 (12) | 0.050 (2)* | |
HB17 | 0.6752 | 0.0761 | 0.4632 | 0.064* | |
CB27 | 0.6089 (9) | 0.1149 (11) | 0.5388 (12) | 0.0461 (19)* | |
HB27 | 0.6136 | 0.0656 | 0.5693 | 0.060* | |
OB27 | 0.5306 (8) | 0.0851 (10) | 0.4546 (11) | 0.0585 (15) | |
HB2G | 0.5345 | 0.1055 | 0.4114 | 0.076* | |
CB37 | 0.6177 (9) | 0.2021 (11) | 0.6167 (12) | 0.051 (2)* | |
HB37 | 0.6138 | 0.2525 | 0.5879 | 0.067* | |
OB37 | 0.5514 (9) | 0.1840 (10) | 0.6437 (12) | 0.0657 (17) | |
HB3G | 0.5672 | 0.2150 | 0.7018 | 0.085* | |
CB47 | 0.7010 (9) | 0.2283 (11) | 0.7045 (12) | 0.0478 (19)* | |
HB47 | 0.7034 | 0.1820 | 0.7390 | 0.062* | |
OB47 | 0.7112 (9) | 0.3177 (10) | 0.7705 (11) | 0.0506 (14)* | |
CB57 | 0.7716 (9) | 0.2388 (11) | 0.6733 (12) | 0.053 (2)* | |
HB57 | 0.7741 | 0.2919 | 0.6490 | 0.068* | |
OB57 | 0.7564 (8) | 0.1569 (10) | 0.5953 (11) | 0.0531 (14)* | |
CB67 | 0.8564 (10) | 0.2525 (12) | 0.7596 (13) | 0.067 (3) | |
HB6Ab | 0.8979 | 0.2544 | 0.7350 | 0.087* | |
HB6B | 0.8717 | 0.3117 | 0.8096 | 0.087* | |
OB67 | 0.8575 (9) | 0.1826 (10) | 0.8047 (12) | 0.0712 (19) | |
HB67 | 0.8097 | 0.1512 | 0.7852 | 0.093* | |
O21A | 0.4771 (13) | 0.0740 (12) | 0.7586 (15) | 0.138 (6) | 0.79 |
O22A | 0.394 (2) | 0.9195 (18) | 0.185 (3) | 0.224 (12) | 0.83 |
O23A | 0.3492 (18) | 0.109 (3) | 0.862 (2) | 0.243 (13) | 0.87 |
O24A | 0.4615 (18) | 0.7725 (15) | 0.0565 (17) | 0.180 (9) | 0.85 |
O26A | 0.558 (3) | 1.000 (3) | −0.002 (3) | 0.44 (4) | 0.87 |
O61A | 1.0354 (9) | 0.8538 (11) | 0.2245 (12) | 0.081 (2) | 0.97 |
O63A | 0.0555 (17) | 0.5444 (18) | 0.824 (2) | 0.178 (9) | 0.73 |
O64A | 0.084 (4) | 0.728 (4) | 0.951 (3) | 0.36 (4) | 0.62 |
O65A | 0.1781 (16) | 1.0010 (16) | 0.7187 (18) | 0.178 (7) | 0.97 |
O66Aa | 0.301 (9) | 0.856 (6) | 0.986 (6) | 0.37 (7) | 0.37 |
O66Ab | 0.0447 (19) | 0.613 (2) | 0.398 (3) | 0.311 (19) | |
O66Ac | 1.063 (2) | 0.816 (3) | 0.683 (4) | 0.178 (14) | 0.46 |
O67A | 0.0639 (11) | 0.1030 (11) | 0.6947 (16) | 0.123 (4) | 0.94 |
O21B | 0.5062 (14) | 0.2518 (14) | 0.9386 (14) | 0.162 (7) | 0.93 |
O22B | 0.596 (3) | 0.796 (3) | 0.109 (3) | 0.252 (19) | 0.72 |
O23B | 0.6403 (15) | 0.1096 (17) | 0.924 (2) | 0.240 (13) | 0.96 |
O24B | 0.5463 (17) | 0.9487 (15) | 0.244 (2) | 0.149 (9) | 0.61 |
O26B | 0.414 (2) | 0.020 (2) | 0.018 (2) | 0.211 (13) | 0.66 |
O61B | 0.9991 (14) | 0.3965 (16) | 0.1347 (18) | 0.155 (6) | 0.83 |
O64B | 0.9637 (9) | 0.6951 (11) | 0.2572 (13) | 0.095 (3) | |
O65B | 0.7914 (12) | 0.2215 (13) | 0.0794 (15) | 0.122 (4) | 0.85 |
O66Ba | 0.955 (5) | 0.485 (7) | 0.551 (11) | 0.65 (15) | 0.43 |
O66Bb | 0.909 (6) | 0.205 (8) | 0.272 (6) | 0.42 (7) | 0.52 |
O67B | 0.9016 (11) | 0.2116 (13) | 0.0015 (13) | 0.110 (3) | 0.92 |
OW3 | 0.928 (3) | 1.084 (4) | 0.532 (4) | 0.30 (2) | 0.72 |
OW5 | 0.098 (3) | 0.897 (4) | 0.928 (6) | 0.26 (3) | 0.46 |
OW7 | 0.035 (8) | 0.404 (9) | 0.453 (12) | 0.65 (10) | 0.63 |
OW9 | 0.927 (3) | 0.959 (4) | 0.394 (6) | 0.19 (2) | 0.36 |
OW10 | 0.984 (3) | 0.993 (3) | 0.493 (3) | 0.28 (3) | 0.63 |
OW11 | 0.821 (7) | 1.059 (9) | 0.296 (11) | 0.54 (7)* | 0.69 |
OE11 | 0.799 (7) | 0.086 (7) | 0.180 (8) | 0.35 (4)* | 0.51 |
CE11 | 0.857 (4) | 0.948 (4) | 0.227 (5) | 0.175 (18)* | 0.51 |
CE21 | 0.873 (7) | 1.026 (8) | 0.182 (8) | 0.27 (4)* | 0.51 |
O1a | 0.2055 | 0.3542 | 0.3711 | 0.295* | 0.50 |
O2a | 0.1783 | 0.4525 | 0.2817 | 0.287* | 0.50 |
C1a | 0.2293 | 0.4089 | 0.3282 | 0.309* | 0.50 |
C2a | 0.3171 | 0.4703 | 0.3597 | 0.307* | 0.50 |
H21a | 0.3257 | 0.5304 | 0.4041 | 0.400* | 0.50 |
H22a | 0.3208 | 0.4794 | 0.3011 | 0.400* | 0.50 |
C3a | 0.3874 | 0.4282 | 0.4128 | 0.333* | 0.50 |
H31a | 0.3682 | 0.3833 | 0.4398 | 0.432* | 0.50 |
H32a | 0.4359 | 0.4760 | 0.4661 | 0.432* | 0.50 |
C4a | 0.4072 | 0.3810 | 0.3263 | 0.288* | 0.50 |
H41a | 0.3622 | 0.3253 | 0.2818 | 0.375* | 0.50 |
H42a | 0.4100 | 0.4226 | 0.2883 | 0.375* | 0.50 |
C5a | 0.4849 | 0.3571 | 0.3626 | 0.257* | 0.50 |
H51a | 0.5020 | 0.3425 | 0.3102 | 0.334* | 0.50 |
H52a | 0.4785 | 0.3038 | 0.3850 | 0.334* | 0.50 |
C6a | 0.5494 | 0.4409 | 0.4488 | 0.292* | 0.50 |
H61a | 0.5235 | 0.4896 | 0.4593 | 0.380* | 0.50 |
H62a | 0.5937 | 0.4640 | 0.4328 | 0.380* | 0.50 |
C7a | 0.5869 | 0.4145 | 0.5469 | 0.269* | 0.50 |
H71a | 0.5847 | 0.3496 | 0.5299 | 0.350* | 0.50 |
H72a | 0.5538 | 0.4241 | 0.5826 | 0.350* | 0.50 |
C8a | 0.6815 | 0.4760 | 0.6169 | 0.298* | 0.50 |
H81a | 0.7145 | 0.4362 | 0.6420 | 0.387* | 0.50 |
H82a | 0.6835 | 0.5207 | 0.6736 | 0.387* | 0.50 |
C9a | 0.7234 | 0.5308 | 0.5619 | 0.278* | 0.50 |
H91a | 0.7056 | 0.5858 | 0.5559 | 0.362* | 0.50 |
H92a | 0.7117 | 0.4915 | 0.4967 | 0.362* | 0.50 |
C10a | 0.8209 | 0.5562 | 0.6413 | 0.344* | 0.50 |
H101a | 0.8277 | 0.5258 | 0.6915 | 0.447* | 0.50 |
H102a | 0.8544 | 0.5392 | 0.6082 | 0.447* | 0.50 |
C11a | 0.8436 | 0.6618 | 0.6869 | 0.281* | 0.50 |
H111a | 0.8336 | 0.6744 | 0.7453 | 0.365* | 0.50 |
H112a | 0.8053 | 0.6842 | 0.6392 | 0.365* | 0.50 |
C12a | 0.9356 | 0.7213 | 0.7190 | 0.276* | 0.50 |
O3a | 0.9842 | 0.7692 | 0.8079 | 0.261* | 0.50 |
O4a | 0.9836 | 0.7220 | 0.6702 | 0.301* | 0.50 |
O1b | 0.1702 | 0.5433 | 0.3770 | 0.278* | 0.50 |
O2b | 0.1588 | 0.4108 | 0.2635 | 0.276* | 0.50 |
C1b | 0.1989 | 0.4816 | 0.3446 | 0.291* | 0.50 |
C2b | 0.2894 | 0.4754 | 0.3986 | 0.260* | 0.50 |
H21b | 0.2879 | 0.4114 | 0.3933 | 0.338* | 0.50 |
H22b | 0.3217 | 0.4965 | 0.3663 | 0.338* | 0.50 |
C3b | 0.3293 | 0.5313 | 0.5033 | 0.285* | 0.50 |
H31b | 0.2889 | 0.5270 | 0.5296 | 0.370* | 0.50 |
H32b | 0.3498 | 0.5955 | 0.5097 | 0.370* | 0.50 |
C4b | 0.4018 | 0.4981 | 0.5631 | 0.305* | 0.50 |
H41b | 0.4059 | 0.4453 | 0.5194 | 0.397* | 0.50 |
H42b | 0.3920 | 0.4790 | 0.6143 | 0.397* | 0.50 |
C5b | 0.4852 | 0.5782 | 0.6123 | 0.271* | 0.50 |
H51b | 0.4866 | 0.6295 | 0.6630 | 0.353* | 0.50 |
H52b | 0.4970 | 0.6004 | 0.5637 | 0.353* | 0.50 |
C6b | 0.5442 | 0.5193 | 0.6581 | 0.296* | 0.50 |
H61b | 0.5521 | 0.5239 | 0.7252 | 0.385* | 0.50 |
H62b | 0.5216 | 0.4548 | 0.6173 | 0.385* | 0.50 |
C7b | 0.6283 | 0.5645 | 0.6582 | 0.291* | 0.50 |
H71b | 0.6347 | 0.6304 | 0.6733 | 0.378* | 0.50 |
H72b | 0.6727 | 0.5566 | 0.7139 | 0.378* | 0.50 |
C8b | 0.6461 | 0.5342 | 0.5660 | 0.291* | 0.50 |
H81b | 0.6624 | 0.5870 | 0.5467 | 0.378* | 0.50 |
H82b | 0.5975 | 0.4893 | 0.5097 | 0.378* | 0.50 |
C9b | 0.7213 | 0.4892 | 0.6045 | 0.292* | 0.50 |
H91b | 0.7075 | 0.4447 | 0.6350 | 0.379* | 0.50 |
H92b | 0.7285 | 0.4567 | 0.5481 | 0.379* | 0.50 |
C10b | 0.8028 | 0.5626 | 0.6798 | 0.299* | 0.50 |
H101b | 0.8456 | 0.5340 | 0.7096 | 0.389* | 0.50 |
H102b | 0.7950 | 0.6018 | 0.7322 | 0.389* | 0.50 |
C11b | 0.8272 | 0.6199 | 0.6186 | 0.321* | 0.50 |
H111b | 0.7804 | 0.6371 | 0.5763 | 0.417* | 0.50 |
H112b | 0.8496 | 0.5867 | 0.5784 | 0.417* | 0.50 |
C12b | 0.8970 | 0.7077 | 0.7074 | 0.295* | 0.50 |
O3b | 0.9298 | 0.7657 | 0.6781 | 0.321* | 0.50 |
O4b | 0.9266 | 0.7114 | 0.8001 | 0.261* | 0.50 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
OA21 | 0.059 (4) | 0.050 (4) | 0.065 (4) | 0.008 (3) | 0.006 (3) | 0.007 (3) |
OA31 | 0.052 (4) | 0.062 (4) | 0.067 (4) | 0.021 (3) | 0.019 (3) | 0.010 (3) |
CA61 | 0.048 (5) | 0.080 (7) | 0.074 (7) | 0.011 (5) | 0.018 (5) | 0.016 (6) |
OA61 | 0.073 (5) | 0.068 (5) | 0.091 (6) | −0.008 (4) | 0.030 (4) | 0.006 (4) |
OA22 | 0.066 (4) | 0.064 (4) | 0.068 (4) | 0.024 (3) | 0.023 (4) | 0.032 (3) |
OA32 | 0.064 (4) | 0.083 (5) | 0.086 (5) | 0.026 (4) | 0.034 (4) | 0.050 (4) |
CA62 | 0.102 (11) | 0.31 (3) | 0.26 (2) | 0.134 (15) | 0.134 (15) | 0.26 (2) |
OA62 | 0.117 (8) | 0.139 (10) | 0.133 (9) | 0.050 (7) | 0.060 (7) | 0.073 (8) |
OA23 | 0.074 (4) | 0.068 (4) | 0.096 (6) | 0.037 (4) | 0.042 (4) | 0.051 (4) |
OA33 | 0.055 (4) | 0.049 (3) | 0.092 (5) | 0.013 (3) | 0.036 (4) | 0.035 (4) |
CA63 | 0.044 (5) | 0.066 (6) | 0.087 (7) | 0.012 (4) | 0.026 (5) | 0.031 (5) |
OA63 | 0.062 (4) | 0.088 (5) | 0.072 (5) | 0.022 (4) | 0.018 (4) | 0.035 (4) |
OA24 | 0.059 (4) | 0.049 (3) | 0.069 (4) | 0.010 (3) | 0.034 (3) | 0.015 (3) |
OA34 | 0.042 (3) | 0.048 (3) | 0.073 (4) | 0.003 (3) | 0.020 (3) | 0.006 (3) |
CA64 | 0.044 (5) | 0.093 (8) | 0.085 (8) | 0.007 (5) | 0.027 (5) | 0.002 (7) |
OA64 | 0.091 (6) | 0.120 (8) | 0.102 (7) | 0.062 (6) | 0.037 (5) | 0.038 (6) |
OA25 | 0.048 (3) | 0.051 (3) | 0.061 (4) | 0.009 (3) | 0.023 (3) | 0.022 (3) |
OA35 | 0.041 (3) | 0.075 (4) | 0.060 (4) | 0.002 (3) | 0.013 (3) | 0.023 (3) |
CA65 | 0.044 (5) | 0.070 (6) | 0.063 (6) | 0.008 (4) | 0.018 (5) | 0.015 (5) |
OA65 | 0.074 (5) | 0.090 (6) | 0.096 (6) | 0.040 (4) | 0.046 (5) | 0.027 (5) |
OA26 | 0.078 (5) | 0.057 (4) | 0.071 (5) | 0.000 (3) | 0.029 (4) | 0.031 (3) |
OA36 | 0.058 (4) | 0.067 (4) | 0.059 (4) | 0.009 (3) | 0.014 (3) | 0.029 (3) |
CA66 | 0.070 (8) | 0.094 (10) | 0.162 (15) | 0.028 (7) | 0.052 (9) | 0.071 (10) |
OA66 | 0.136 (16) | 0.158 (19) | 0.29 (3) | 0.043 (14) | 0.15 (2) | 0.09 (2) |
OC66 | 0.048 (13) | 0.091 (18) | 0.18 (3) | 0.018 (12) | 0.054 (17) | 0.06 (2) |
OA27 | 0.049 (3) | 0.049 (3) | 0.057 (4) | 0.006 (3) | 0.012 (3) | 0.010 (3) |
OA37 | 0.052 (4) | 0.054 (4) | 0.080 (5) | 0.016 (3) | 0.018 (3) | 0.014 (4) |
CA67 | 0.054 (5) | 0.055 (6) | 0.082 (7) | 0.008 (4) | 0.026 (5) | 0.018 (5) |
OA67 | 0.068 (5) | 0.069 (5) | 0.111 (6) | 0.001 (4) | 0.045 (5) | 0.028 (5) |
OB21 | 0.061 (4) | 0.052 (4) | 0.060 (4) | −0.007 (3) | 0.022 (3) | −0.001 (3) |
OB31 | 0.049 (3) | 0.054 (3) | 0.062 (4) | 0.010 (3) | 0.022 (3) | 0.006 (3) |
CB61 | 0.054 (6) | 0.061 (6) | 0.088 (8) | 0.011 (5) | 0.028 (6) | 0.012 (6) |
OB61 | 0.064 (4) | 0.071 (5) | 0.073 (5) | 0.011 (4) | −0.002 (4) | 0.001 (4) |
OB22 | 0.067 (4) | 0.056 (4) | 0.081 (5) | 0.013 (3) | 0.043 (4) | 0.028 (3) |
OB32 | 0.060 (4) | 0.065 (4) | 0.095 (5) | 0.021 (3) | 0.033 (4) | 0.044 (4) |
CB62 | 0.037 (5) | 0.091 (9) | 0.108 (10) | −0.006 (6) | 0.009 (6) | 0.051 (8) |
OB62 | 0.062 (5) | 0.071 (6) | 0.157 (10) | −0.021 (4) | −0.012 (6) | 0.058 (7) |
OB23 | 0.056 (4) | 0.075 (4) | 0.075 (4) | 0.021 (4) | 0.032 (3) | 0.038 (4) |
OB33 | 0.044 (3) | 0.082 (4) | 0.060 (4) | 0.024 (3) | 0.022 (3) | 0.038 (4) |
CB63 | 0.054 (6) | 0.071 (7) | 0.078 (7) | 0.019 (5) | 0.028 (5) | 0.027 (5) |
OB63 | 0.074 (5) | 0.062 (5) | 0.132 (7) | 0.009 (4) | 0.058 (5) | 0.035 (5) |
OB24 | 0.062 (4) | 0.052 (3) | 0.057 (4) | 0.021 (3) | 0.025 (3) | 0.017 (3) |
OB34 | 0.051 (4) | 0.056 (4) | 0.063 (4) | 0.017 (3) | 0.011 (3) | 0.009 (3) |
CB64 | 0.051 (6) | 0.109 (10) | 0.099 (10) | 0.025 (6) | 0.024 (7) | 0.004 (8) |
OB64 | 0.126 (9) | 0.139 (10) | 0.196 (13) | 0.049 (8) | 0.120 (10) | 0.047 (10) |
OB25 | 0.052 (4) | 0.052 (4) | 0.068 (4) | 0.016 (3) | 0.022 (3) | 0.020 (3) |
OB35 | 0.052 (4) | 0.055 (4) | 0.093 (5) | 0.010 (3) | 0.026 (4) | 0.031 (4) |
CB65 | 0.045 (5) | 0.067 (6) | 0.090 (8) | 0.016 (5) | 0.019 (5) | 0.027 (6) |
OB65 | 0.105 (7) | 0.082 (5) | 0.127 (8) | 0.045 (5) | 0.077 (6) | 0.040 (5) |
OB26 | 0.089 (5) | 0.065 (4) | 0.069 (5) | 0.020 (4) | 0.022 (4) | 0.030 (4) |
OB36 | 0.064 (4) | 0.069 (4) | 0.067 (4) | −0.003 (3) | 0.018 (4) | 0.028 (4) |
CB66 | 0.075 (9) | 0.182 (18) | 0.117 (12) | 0.056 (10) | 0.049 (8) | 0.094 (12) |
OB66 | 0.083 (17) | 0.19 (3) | 0.14 (3) | 0.04 (2) | 0.056 (19) | 0.07 (3) |
OD66 | 0.104 (12) | 0.172 (19) | 0.152 (17) | 0.096 (13) | 0.055 (12) | 0.081 (15) |
OB27 | 0.051 (3) | 0.057 (4) | 0.050 (3) | 0.005 (3) | 0.011 (3) | 0.015 (3) |
OB37 | 0.046 (3) | 0.072 (4) | 0.059 (4) | 0.003 (3) | 0.019 (3) | 0.003 (3) |
CB67 | 0.047 (5) | 0.067 (6) | 0.064 (6) | 0.003 (5) | 0.016 (5) | 0.008 (5) |
OB67 | 0.064 (4) | 0.073 (5) | 0.068 (4) | 0.027 (4) | 0.017 (4) | 0.025 (4) |
O21A | 0.190 (15) | 0.048 (6) | 0.115 (10) | 0.027 (7) | 0.010 (10) | 0.030 (6) |
O22A | 0.33 (3) | 0.149 (17) | 0.32 (3) | 0.13 (2) | 0.23 (3) | 0.13 (2) |
O23A | 0.20 (2) | 0.35 (4) | 0.156 (18) | 0.03 (2) | 0.086 (17) | 0.07 (2) |
O24A | 0.27 (2) | 0.126 (12) | 0.119 (12) | −0.017 (14) | 0.103 (14) | 0.029 (9) |
O26A | 0.50 (6) | 0.36 (4) | 0.25 (3) | −0.24 (5) | 0.27 (4) | −0.18 (3) |
O61A | 0.074 (5) | 0.075 (5) | 0.080 (5) | 0.026 (4) | 0.025 (4) | 0.011 (4) |
O63A | 0.174 (18) | 0.158 (17) | 0.25 (3) | 0.072 (15) | 0.100 (19) | 0.136 (19) |
O64A | 0.68 (9) | 0.51 (7) | 0.23 (3) | 0.52 (8) | 0.32 (5) | 0.27 (5) |
O65A | 0.26 (2) | 0.177 (15) | 0.195 (16) | 0.129 (15) | 0.150 (16) | 0.100 (13) |
O66Aa | 0.8 (2) | 0.25 (7) | 0.23 (7) | 0.21 (10) | 0.34 (11) | 0.07 (6) |
O66Ab | 0.25 (3) | 0.21 (2) | 0.30 (3) | −0.029 (19) | −0.03 (2) | 0.13 (2) |
O66Ac | 0.15 (3) | 0.17 (3) | 0.25 (4) | 0.09 (2) | 0.10 (3) | 0.08 (3) |
O67A | 0.134 (9) | 0.070 (6) | 0.196 (13) | 0.016 (6) | 0.116 (10) | 0.031 (7) |
O21B | 0.210 (16) | 0.130 (10) | 0.090 (8) | −0.050 (10) | 0.067 (9) | 0.007 (7) |
O22B | 0.46 (6) | 0.26 (3) | 0.24 (3) | 0.22 (4) | 0.26 (4) | 0.16 (3) |
O23B | 0.172 (16) | 0.150 (15) | 0.28 (3) | 0.060 (13) | 0.023 (17) | −0.011 (16) |
O24B | 0.19 (2) | 0.068 (9) | 0.134 (15) | 0.043 (11) | 0.010 (14) | 0.036 (10) |
O26B | 0.28 (4) | 0.16 (2) | 0.139 (19) | 0.07 (2) | 0.08 (2) | −0.012 (16) |
O61B | 0.161 (14) | 0.146 (13) | 0.140 (13) | 0.061 (11) | 0.043 (11) | 0.047 (11) |
O64B | 0.085 (5) | 0.084 (5) | 0.101 (6) | 0.012 (4) | 0.049 (5) | 0.000 (5) |
O65B | 0.138 (10) | 0.102 (8) | 0.125 (10) | 0.028 (8) | 0.070 (9) | 0.022 (7) |
O66Ba | 0.25 (7) | 0.32 (10) | 0.7 (2) | 0.03 (7) | −0.18 (10) | −0.34 (13) |
O66Bb | 0.44 (11) | 0.8 (2) | 0.43 (10) | 0.49 (14) | 0.36 (10) | 0.50 (14) |
O67B | 0.111 (8) | 0.149 (10) | 0.084 (6) | 0.068 (7) | 0.042 (6) | 0.046 (7) |
OW3 | 0.24 (4) | 0.33 (5) | 0.33 (5) | 0.13 (4) | 0.07 (4) | 0.21 (5) |
OW5 | 0.19 (4) | 0.23 (5) | 0.36 (8) | 0.04 (4) | 0.17 (5) | 0.02 (5) |
OW7 | 0.9 (2) | 0.56 (18) | 0.8 (3) | 0.16 (17) | 0.6 (2) | 0.43 (19) |
OW9 | 0.12 (3) | 0.17 (4) | 0.27 (7) | 0.02 (3) | 0.10 (4) | 0.05 (5) |
OW10 | 0.31 (5) | 0.26 (4) | 0.17 (3) | −0.15 (4) | 0.15 (3) | −0.04 (3) |
Geometric parameters (Å, º) top
CA11—OA51 | 1.394 (12) | CB32—CB42 | 1.482 (14) |
CA11—OA47 | 1.402 (11) | CB42—OB42 | 1.433 (12) |
CA11—CA21 | 1.527 (13) | CB42—CB52 | 1.543 (14) |
CA21—OA21 | 1.402 (12) | OB42—CB13 | 1.421 (12) |
CA21—CA31 | 1.544 (13) | CB52—OB52 | 1.413 (12) |
CA31—OA31 | 1.421 (11) | CB52—CB62 | 1.506 (14) |
CA31—CA41 | 1.503 (13) | CB62—OB62 | 1.42 (2) |
CA41—OA41 | 1.450 (12) | CB13—OB53 | 1.399 (11) |
CA41—CA51 | 1.538 (14) | CB13—CB23 | 1.524 (13) |
OA41—CA12 | 1.419 (11) | CB23—OB23 | 1.443 (12) |
CA51—OA51 | 1.441 (12) | CB23—CB33 | 1.520 (13) |
CA51—CA61 | 1.497 (15) | CB33—OB33 | 1.430 (11) |
CA61—OA61 | 1.424 (15) | CB33—CB43 | 1.507 (13) |
CA12—OA52 | 1.415 (12) | CB43—OB43 | 1.442 (11) |
CA12—CA22 | 1.521 (14) | CB43—CB53 | 1.512 (13) |
CA22—OA22 | 1.391 (12) | OB43—CB14 | 1.414 (12) |
CA22—CA32 | 1.532 (14) | CB53—OB53 | 1.453 (12) |
CA32—OA32 | 1.422 (12) | CB53—CB63 | 1.528 (14) |
CA32—CA42 | 1.511 (14) | CB63—OB63 | 1.395 (13) |
CA42—OA42 | 1.424 (12) | CB14—OB54 | 1.414 (12) |
CA42—CA52 | 1.514 (14) | CB14—CB24 | 1.516 (14) |
OA42—CA13 | 1.425 (12) | CB24—OB24 | 1.411 (12) |
CA52—OA52 | 1.434 (12) | CB24—CB34 | 1.507 (14) |
CA52—CA62 | 1.62 (2) | CB34—OB34 | 1.419 (12) |
CA62—OA62 | 1.327 (17) | CB34—CB44 | 1.531 (13) |
CA13—OA53 | 1.417 (11) | CB44—OB44 | 1.442 (11) |
CA13—CA23 | 1.477 (14) | CB44—CB54 | 1.487 (14) |
CA23—OA23 | 1.439 (12) | OB44—CB15 | 1.431 (11) |
CA23—CA33 | 1.519 (13) | CB54—OB54 | 1.443 (13) |
CA33—OA33 | 1.440 (11) | CB54—CB64 | 1.500 (16) |
CA33—CA43 | 1.507 (13) | CB64—OB64 | 1.38 (2) |
CA43—OA43 | 1.452 (11) | CB15—OB55 | 1.422 (11) |
CA43—CA53 | 1.503 (13) | CB15—CB25 | 1.513 (13) |
OA43—CA14 | 1.419 (11) | CB25—OB25 | 1.448 (11) |
CA53—OA53 | 1.451 (12) | CB25—CB35 | 1.491 (13) |
CA53—CA63 | 1.529 (14) | CB35—OB35 | 1.412 (12) |
CA63—OA63 | 1.442 (14) | CB35—CB45 | 1.531 (12) |
CA14—OA54 | 1.414 (11) | CB45—OB45 | 1.424 (11) |
CA14—CA24 | 1.484 (13) | CB45—CB55 | 1.515 (13) |
CA24—OA24 | 1.432 (11) | OB45—CB16 | 1.400 (12) |
CA24—CA34 | 1.522 (13) | CB55—OB55 | 1.433 (11) |
CA34—OA34 | 1.434 (11) | CB55—CB65 | 1.523 (14) |
CA34—CA44 | 1.518 (13) | CB65—OB65 | 1.430 (15) |
CA44—OA44 | 1.440 (10) | CB16—OB56 | 1.393 (13) |
CA44—CA54 | 1.498 (13) | CB16—CB26 | 1.519 (15) |
OA44—CA15 | 1.418 (11) | CB26—OB26 | 1.444 (13) |
CA54—OA54 | 1.433 (12) | CB26—CB36 | 1.479 (14) |
CA54—CA64 | 1.527 (14) | CB36—OB36 | 1.462 (12) |
CA64—OA64 | 1.416 (17) | CB36—CB46 | 1.514 (14) |
CA15—OA55 | 1.404 (11) | CB46—OB46 | 1.422 (12) |
CA15—CA25 | 1.505 (12) | CB46—CB56 | 1.535 (15) |
CA25—OA25 | 1.429 (10) | OB46—CB17 | 1.419 (11) |
CA25—CA35 | 1.507 (12) | CB56—OB56 | 1.450 (13) |
CA35—OA35 | 1.431 (11) | CB56—CB66 | 1.538 (18) |
CA35—CA45 | 1.498 (12) | CB66—OD66 | 1.40 (3) |
CA45—OA45 | 1.432 (11) | CB66—OB66 | 1.41 (4) |
CA45—CA55 | 1.531 (13) | CB17—OB57 | 1.389 (11) |
OA45—CA16 | 1.428 (12) | CB17—CB27 | 1.515 (12) |
CA55—OA55 | 1.443 (12) | CB27—OB27 | 1.410 (11) |
CA55—CA65 | 1.535 (14) | CB27—CB37 | 1.530 (13) |
CA65—OA65 | 1.442 (14) | CB37—OB37 | 1.430 (11) |
CA16—OA56 | 1.387 (13) | CB37—CB47 | 1.494 (12) |
CA16—CA26 | 1.529 (14) | CB47—OB47 | 1.457 (11) |
CA26—OA26 | 1.420 (12) | CB47—CB57 | 1.537 (12) |
CA26—CA36 | 1.521 (14) | CB57—OB57 | 1.438 (11) |
CA36—OA36 | 1.445 (12) | CB57—CB67 | 1.533 (14) |
CA36—CA46 | 1.506 (13) | CB67—OB67 | 1.409 (14) |
CA46—OA46 | 1.429 (11) | OW9—OW10 | 1.37 (7) |
CA46—CA56 | 1.520 (15) | OW11—CE11 | 2.15 (14) |
OA46—CA17 | 1.415 (11) | OE11—CE21i | 1.8 (2) |
CA56—OA56 | 1.467 (13) | CE11—CE21 | 1.56 (14) |
CA56—CA66 | 1.492 (18) | CE21—OE11ii | 1.8 (2) |
CA66—OA66 | 1.42 (3) | O1—C1 | 1.3016 |
CA66—OC66 | 1.46 (3) | O2—C1 | 1.3175 |
CA17—OA57 | 1.394 (11) | C1—C2 | 1.5387 |
CA17—CA27 | 1.533 (13) | C2—C3 | 1.5603 |
CA27—OA27 | 1.438 (11) | C3—C4 | 1.5735 |
CA27—CA37 | 1.501 (13) | C4—C5 | 1.4484 |
CA37—OA37 | 1.439 (11) | C5—C6 | 1.5228 |
CA37—CA47 | 1.501 (13) | C6—C7 | 1.5746 |
CA47—OA47 | 1.444 (11) | C7—C8 | 1.6031 |
CA47—CA57 | 1.536 (13) | C8—C9 | 1.6224 |
CA57—OA57 | 1.443 (11) | C9—C10 | 1.6284 |
CA57—CA67 | 1.515 (14) | C10—C11 | 1.5408 |
CA67—OA67 | 1.423 (14) | C11—C12 | 1.5904 |
CB11—OB51 | 1.404 (12) | C12—O3 | 1.2583 |
CB11—OB47 | 1.420 (12) | C12—O4 | 1.3594 |
CB11—CB21 | 1.533 (13) | O1—C1 | 1.2632 |
CB21—OB21 | 1.405 (11) | O2—C1 | 1.3029 |
CB21—CB31 | 1.528 (13) | C1—C2 | 1.5590 |
CB31—OB31 | 1.431 (11) | C2—C3 | 1.4577 |
CB31—CB41 | 1.510 (13) | C3—C4 | 1.5303 |
CB41—OB41 | 1.436 (11) | C4—C5 | 1.5697 |
CB41—CB51 | 1.526 (13) | C5—C6 | 1.5840 |
OB41—CB12 | 1.420 (11) | C6—C7 | 1.5728 |
CB51—OB51 | 1.427 (12) | C7—C8 | 1.5678 |
CB51—CB61 | 1.484 (15) | C8—C9 | 1.6062 |
CB61—OB61 | 1.431 (16) | C9—C10 | 1.5267 |
CB12—OB52 | 1.400 (11) | C10—C11 | 1.5641 |
CB12—CB22 | 1.516 (13) | C11—C12 | 1.5991 |
CB22—OB22 | 1.418 (12) | C12—O3 | 1.2568 |
CB22—CB32 | 1.523 (14) | C12—O4 | 1.2978 |
CB32—OB32 | 1.421 (12) | | |
| | | |
OA51—CA11—OA47 | 112.2 (7) | OB61—CB61—CB51 | 111.8 (9) |
OA51—CA11—CA21 | 109.8 (8) | OB52—CB12—OB41 | 110.3 (7) |
OA47—CA11—CA21 | 108.9 (8) | OB52—CB12—CB22 | 110.7 (7) |
OA21—CA21—CA11 | 110.7 (8) | OB41—CB12—CB22 | 108.4 (7) |
OA21—CA21—CA31 | 111.3 (8) | OB22—CB22—CB12 | 110.6 (8) |
CA11—CA21—CA31 | 108.7 (8) | OB22—CB22—CB32 | 113.2 (8) |
OA31—CA31—CA41 | 109.3 (7) | CB12—CB22—CB32 | 109.6 (8) |
OA31—CA31—CA21 | 109.8 (8) | OB32—CB32—CB42 | 109.7 (7) |
CA41—CA31—CA21 | 107.8 (8) | OB32—CB32—CB22 | 109.4 (8) |
OA41—CA41—CA31 | 106.9 (7) | CB42—CB32—CB22 | 109.2 (8) |
OA41—CA41—CA51 | 109.2 (7) | OB42—CB42—CB32 | 108.4 (8) |
CA31—CA41—CA51 | 110.5 (8) | OB42—CB42—CB52 | 107.4 (7) |
CA12—OA41—CA41 | 118.1 (7) | CB32—CB42—CB52 | 110.1 (8) |
OA51—CA51—CA61 | 105.3 (8) | CB13—OB42—CB42 | 118.0 (7) |
OA51—CA51—CA41 | 110.2 (8) | OB52—CB52—CB62 | 107.7 (9) |
CA61—CA51—CA41 | 111.9 (9) | OB52—CB52—CB42 | 110.5 (8) |
CA11—OA51—CA51 | 115.5 (7) | CB62—CB52—CB42 | 112.1 (9) |
OA61—CA61—CA51 | 111.6 (9) | CB12—OB52—CB52 | 115.2 (7) |
OA52—CA12—OA41 | 110.2 (7) | OB62—CB62—CB52 | 109.7 (11) |
OA52—CA12—CA22 | 110.9 (8) | OB53—CB13—OB42 | 111.2 (7) |
OA41—CA12—CA22 | 108.3 (7) | OB53—CB13—CB23 | 109.4 (7) |
OA22—CA22—CA12 | 110.6 (8) | OB42—CB13—CB23 | 107.4 (7) |
OA22—CA22—CA32 | 113.4 (8) | OB23—CB23—CB13 | 109.7 (7) |
CA12—CA22—CA32 | 108.6 (8) | OB23—CB23—CB33 | 111.9 (8) |
OA32—CA32—CA42 | 108.8 (8) | CB13—CB23—CB33 | 109.6 (8) |
OA32—CA32—CA22 | 109.2 (8) | OB33—CB33—CB43 | 110.2 (7) |
CA42—CA32—CA22 | 109.8 (8) | OB33—CB33—CB23 | 109.0 (7) |
OA42—CA42—CA32 | 107.5 (8) | CB43—CB33—CB23 | 108.2 (7) |
OA42—CA42—CA52 | 108.7 (8) | OB43—CB43—CB33 | 105.8 (7) |
CA32—CA42—CA52 | 110.9 (8) | OB43—CB43—CB53 | 110.6 (7) |
CA13—OA42—CA42 | 119.5 (7) | CB33—CB43—CB53 | 111.8 (7) |
OA52—CA52—CA42 | 111.3 (8) | CB14—OB43—CB43 | 118.7 (7) |
OA52—CA52—CA62 | 103.4 (9) | OB53—CB53—CB43 | 111.0 (7) |
CA42—CA52—CA62 | 110.1 (9) | OB53—CB53—CB63 | 104.9 (8) |
CA12—OA52—CA52 | 114.9 (7) | CB43—CB53—CB63 | 112.5 (8) |
OA62—CA62—CA52 | 107.4 (15) | CB13—OB53—CB53 | 114.5 (7) |
OA53—CA13—OA42 | 110.4 (7) | OB63—CB63—CB53 | 110.7 (8) |
OA53—CA13—CA23 | 110.8 (8) | OB43—CB14—OB54 | 111.1 (8) |
OA42—CA13—CA23 | 108.6 (8) | OB43—CB14—CB24 | 107.7 (8) |
OA23—CA23—CA13 | 111.3 (8) | OB54—CB14—CB24 | 110.9 (8) |
OA23—CA23—CA33 | 112.0 (8) | OB24—CB24—CB34 | 111.7 (8) |
CA13—CA23—CA33 | 109.1 (8) | OB24—CB24—CB14 | 110.8 (8) |
OA33—CA33—CA43 | 108.6 (7) | CB34—CB24—CB14 | 110.7 (8) |
OA33—CA33—CA23 | 109.0 (7) | OB34—CB34—CB24 | 110.9 (8) |
CA43—CA33—CA23 | 107.9 (8) | OB34—CB34—CB44 | 110.3 (8) |
OA43—CA43—CA53 | 108.7 (7) | CB24—CB34—CB44 | 107.5 (8) |
OA43—CA43—CA33 | 105.9 (7) | OB44—CB44—CB54 | 109.2 (7) |
CA53—CA43—CA33 | 110.5 (8) | OB44—CB44—CB34 | 107.6 (7) |
CA14—OA43—CA43 | 117.3 (7) | CB54—CB44—CB34 | 110.8 (8) |
OA53—CA53—CA43 | 111.0 (7) | CB15—OB44—CB44 | 116.9 (7) |
OA53—CA53—CA63 | 104.7 (8) | OB54—CB54—CB44 | 110.2 (8) |
CA43—CA53—CA63 | 113.2 (8) | OB54—CB54—CB64 | 105.9 (9) |
CA13—OA53—CA53 | 114.0 (7) | CB44—CB54—CB64 | 113.7 (9) |
OA63—CA63—CA53 | 110.0 (8) | CB14—OB54—CB54 | 113.9 (8) |
OA54—CA14—OA43 | 110.4 (7) | OB64—CB64—CB54 | 111.7 (12) |
OA54—CA14—CA24 | 110.8 (7) | OB55—CB15—OB44 | 110.4 (7) |
OA43—CA14—CA24 | 109.3 (7) | OB55—CB15—CB25 | 109.1 (7) |
OA24—CA24—CA14 | 110.2 (7) | OB44—CB15—CB25 | 108.3 (7) |
OA24—CA24—CA34 | 110.6 (7) | OB25—CB25—CB35 | 110.8 (7) |
CA14—CA24—CA34 | 111.2 (7) | OB25—CB25—CB15 | 109.3 (7) |
OA34—CA34—CA44 | 109.9 (7) | CB35—CB25—CB15 | 110.9 (7) |
OA34—CA34—CA24 | 110.8 (7) | OB35—CB35—CB25 | 111.0 (7) |
CA44—CA34—CA24 | 107.3 (7) | OB35—CB35—CB45 | 109.2 (7) |
OA44—CA44—CA54 | 110.6 (7) | CB25—CB35—CB45 | 108.9 (7) |
OA44—CA44—CA34 | 107.5 (7) | OB45—CB45—CB55 | 110.9 (7) |
CA54—CA44—CA34 | 110.1 (7) | OB45—CB45—CB35 | 107.0 (7) |
CA15—OA44—CA44 | 118.8 (6) | CB55—CB45—CB35 | 111.0 (7) |
OA54—CA54—CA44 | 110.3 (7) | CB16—OB45—CB45 | 118.3 (7) |
OA54—CA54—CA64 | 107.0 (8) | OB55—CB55—CB45 | 111.9 (7) |
CA44—CA54—CA64 | 112.0 (8) | OB55—CB55—CB65 | 106.0 (8) |
CA14—OA54—CA54 | 113.5 (7) | CB45—CB55—CB65 | 112.0 (8) |
OA64—CA64—CA54 | 110.3 (10) | CB15—OB55—CB55 | 114.3 (7) |
OA55—CA15—OA44 | 112.5 (7) | OB65—CB65—CB55 | 111.5 (9) |
OA55—CA15—CA25 | 111.1 (7) | OB56—CB16—OB45 | 111.2 (8) |
OA44—CA15—CA25 | 108.3 (7) | OB56—CB16—CB26 | 109.9 (9) |
OA25—CA25—CA15 | 111.9 (7) | OB45—CB16—CB26 | 108.0 (8) |
OA25—CA25—CA35 | 112.2 (7) | OB26—CB26—CB36 | 111.9 (9) |
CA15—CA25—CA35 | 108.8 (7) | OB26—CB26—CB16 | 109.9 (8) |
OA35—CA35—CA45 | 109.3 (7) | CB36—CB26—CB16 | 110.7 (9) |
OA35—CA35—CA25 | 111.4 (7) | OB36—CB36—CB26 | 109.1 (8) |
CA45—CA35—CA25 | 110.4 (7) | OB36—CB36—CB46 | 109.9 (8) |
OA45—CA45—CA35 | 107.4 (7) | CB26—CB36—CB46 | 109.0 (8) |
OA45—CA45—CA55 | 109.4 (7) | OB46—CB46—CB36 | 109.2 (8) |
CA35—CA45—CA55 | 111.9 (7) | OB46—CB46—CB56 | 108.4 (8) |
CA16—OA45—CA45 | 118.7 (7) | CB36—CB46—CB56 | 109.7 (8) |
OA55—CA55—CA45 | 110.9 (7) | CB17—OB46—CB46 | 118.6 (7) |
OA55—CA55—CA65 | 105.2 (8) | OB56—CB56—CB46 | 109.1 (8) |
CA45—CA55—CA65 | 112.1 (8) | OB56—CB56—CB66 | 105.7 (10) |
CA15—OA55—CA55 | 113.4 (7) | CB46—CB56—CB66 | 112.2 (10) |
OA65—CA65—CA55 | 111.3 (8) | CB16—OB56—CB56 | 114.2 (8) |
OA56—CA16—OA45 | 111.3 (8) | OD66—CB66—OB66 | 113 (2) |
OA56—CA16—CA26 | 111.0 (8) | OD66—CB66—CB56 | 110.2 (15) |
OA45—CA16—CA26 | 107.8 (8) | OB66—CB66—CB56 | 113 (2) |
OA26—CA26—CA36 | 111.1 (8) | OB57—CB17—OB46 | 111.9 (7) |
OA26—CA26—CA16 | 111.4 (8) | OB57—CB17—CB27 | 110.8 (7) |
CA36—CA26—CA16 | 108.6 (8) | OB46—CB17—CB27 | 107.3 (7) |
OA36—CA36—CA46 | 110.2 (8) | OB27—CB27—CB17 | 112.2 (7) |
OA36—CA36—CA26 | 109.0 (8) | OB27—CB27—CB37 | 111.9 (7) |
CA46—CA36—CA26 | 109.1 (8) | CB17—CB27—CB37 | 109.1 (7) |
OA46—CA46—CA36 | 108.1 (7) | OB37—CB37—CB47 | 111.6 (7) |
OA46—CA46—CA56 | 108.0 (7) | OB37—CB37—CB27 | 108.8 (7) |
CA36—CA46—CA56 | 110.4 (8) | CB47—CB37—CB27 | 109.0 (7) |
CA17—OA46—CA46 | 117.7 (7) | OB47—CB47—CB37 | 107.1 (7) |
OA56—CA56—CA66 | 105.0 (10) | OB47—CB47—CB57 | 108.2 (7) |
OA56—CA56—CA46 | 108.3 (8) | CB37—CB47—CB57 | 111.3 (7) |
CA66—CA56—CA46 | 114.4 (10) | CB11—OB47—CB47 | 117.0 (7) |
CA16—OA56—CA56 | 114.0 (8) | OB57—CB57—CB67 | 107.1 (7) |
OA66—CA66—OC66 | 116 (2) | OB57—CB57—CB47 | 110.1 (7) |
OA66—CA66—CA56 | 111.9 (16) | CB67—CB57—CB47 | 112.2 (8) |
OC66—CA66—CA56 | 110.6 (15) | CB17—OB57—CB57 | 114.7 (6) |
OA57—CA17—OA46 | 112.0 (7) | OB67—CB67—CB57 | 113.6 (8) |
OA57—CA17—CA27 | 109.4 (7) | CE21—CE11—OW11 | 75 (6) |
OA46—CA17—CA27 | 108.0 (7) | OE11ii—CE21—CE11 | 107 (10) |
OA27—CA27—CA37 | 111.9 (7) | O1—C1—O2 | 119.4 |
OA27—CA27—CA17 | 109.8 (7) | O1—C1—C2 | 129.0 |
CA37—CA27—CA17 | 109.4 (7) | O2—C1—C2 | 104.8 |
OA37—CA37—CA27 | 108.8 (7) | C1—C2—C3 | 112.9 |
OA37—CA37—CA47 | 110.8 (7) | C2—C3—C4 | 102.7 |
CA27—CA37—CA47 | 108.7 (8) | C5—C4—C3 | 112.6 |
OA47—CA47—CA37 | 108.6 (7) | C4—C5—C6 | 106.9 |
OA47—CA47—CA57 | 107.9 (7) | C5—C6—C7 | 110.5 |
CA37—CA47—CA57 | 111.4 (7) | C6—C7—C8 | 110.7 |
CA11—OA47—CA47 | 117.5 (7) | C7—C8—C9 | 114.2 |
OA57—CA57—CA67 | 106.5 (8) | C8—C9—C10 | 99.0 |
OA57—CA57—CA47 | 110.3 (7) | C11—C10—C9 | 102.0 |
CA67—CA57—CA47 | 112.8 (8) | C10—C11—C12 | 118.1 |
CA17—OA57—CA57 | 114.8 (7) | O3—C12—O4 | 105.1 |
OA67—CA67—CA57 | 112.2 (9) | O3—C12—C11 | 122.0 |
OB51—CB11—OB47 | 110.4 (7) | O4—C12—C11 | 132.0 |
OB51—CB11—CB21 | 110.4 (7) | O1—C1—O2 | 127.1 |
OB47—CB11—CB21 | 107.7 (7) | O1—C1—C2 | 125.1 |
OB21—CB21—CB31 | 111.5 (8) | O2—C1—C2 | 107.8 |
OB21—CB21—CB11 | 110.3 (8) | C3—C2—C1 | 111.2 |
CB31—CB21—CB11 | 108.8 (7) | C2—C3—C4 | 110.5 |
OB31—CB31—CB41 | 108.6 (7) | C3—C4—C5 | 109.7 |
OB31—CB31—CB21 | 109.7 (7) | C4—C5—C6 | 96.1 |
CB41—CB31—CB21 | 108.2 (7) | C7—C6—C5 | 103.5 |
OB41—CB41—CB31 | 107.2 (7) | C8—C7—C6 | 122.6 |
OB41—CB41—CB51 | 109.7 (7) | C7—C8—C9 | 103.9 |
CB31—CB41—CB51 | 111.0 (7) | C10—C9—C8 | 111.6 |
CB12—OB41—CB41 | 117.9 (7) | C9—C10—C11 | 105.1 |
OB51—CB51—CB61 | 106.9 (8) | C10—C11—C12 | 100.0 |
OB51—CB51—CB41 | 111.1 (7) | O3—C12—O4 | 122.6 |
CB61—CB51—CB41 | 112.7 (8) | O3—C12—C11 | 113.5 |
CB11—OB51—CB51 | 116.4 (7) | O4—C12—C11 | 122.9 |
| | | |
OA51—CA11—CA21—OA21 | −177.9 (7) | OB41—CB41—CB51—OB51 | −170.8 (7) |
OA47—CA11—CA21—OA21 | 58.8 (10) | CB31—CB41—CB51—OB51 | −52.5 (10) |
OA51—CA11—CA21—CA31 | 59.5 (10) | OB41—CB41—CB51—CB61 | 69.2 (10) |
OA47—CA11—CA21—CA31 | −63.8 (10) | CB31—CB41—CB51—CB61 | −172.5 (8) |
OA21—CA21—CA31—OA31 | 59.5 (10) | OB47—CB11—OB51—CB51 | 62.6 (10) |
CA11—CA21—CA31—OA31 | −178.3 (7) | CB21—CB11—OB51—CB51 | −56.3 (10) |
OA21—CA21—CA31—CA41 | 178.5 (7) | CB61—CB51—OB51—CB11 | 176.7 (8) |
CA11—CA21—CA31—CA41 | −59.2 (10) | CB41—CB51—OB51—CB11 | 53.3 (10) |
OA31—CA31—CA41—OA41 | −64.9 (9) | OB51—CB51—CB61—OB61 | −60.3 (11) |
CA21—CA31—CA41—OA41 | 175.7 (7) | CB41—CB51—CB61—OB61 | 62.1 (11) |
OA31—CA31—CA41—CA51 | 176.3 (7) | CB41—OB41—CB12—OB52 | 114.8 (8) |
CA21—CA31—CA41—CA51 | 57.0 (10) | CB41—OB41—CB12—CB22 | −123.9 (8) |
CA31—CA41—OA41—CA12 | 129.4 (8) | OB52—CB12—CB22—OB22 | −178.1 (7) |
CA51—CA41—OA41—CA12 | −111.0 (8) | OB41—CB12—CB22—OB22 | 60.8 (9) |
OA41—CA41—CA51—OA51 | −171.4 (7) | OB52—CB12—CB22—CB32 | 56.5 (10) |
CA31—CA41—CA51—OA51 | −54.1 (10) | OB41—CB12—CB22—CB32 | −64.6 (9) |
OA41—CA41—CA51—CA61 | 71.7 (11) | OB22—CB22—CB32—OB32 | 59.0 (10) |
CA31—CA41—CA51—CA61 | −171.0 (8) | CB12—CB22—CB32—OB32 | −177.1 (7) |
OA47—CA11—OA51—CA51 | 62.1 (10) | OB22—CB22—CB32—CB42 | 179.1 (8) |
CA21—CA11—OA51—CA51 | −59.2 (10) | CB12—CB22—CB32—CB42 | −57.0 (10) |
CA61—CA51—OA51—CA11 | 176.9 (8) | OB32—CB32—CB42—OB42 | −67.0 (9) |
CA41—CA51—OA51—CA11 | 56.0 (10) | CB22—CB32—CB42—OB42 | 173.2 (7) |
OA51—CA51—CA61—OA61 | −57.0 (11) | OB32—CB32—CB42—CB52 | 175.8 (8) |
CA41—CA51—CA61—OA61 | 62.7 (12) | CB22—CB32—CB42—CB52 | 55.9 (10) |
CA41—OA41—CA12—OA52 | 116.3 (8) | CB32—CB42—OB42—CB13 | 126.1 (8) |
CA41—OA41—CA12—CA22 | −122.3 (8) | CB52—CB42—OB42—CB13 | −115.0 (8) |
OA52—CA12—CA22—OA22 | −177.5 (7) | OB42—CB42—CB52—OB52 | −172.6 (7) |
OA41—CA12—CA22—OA22 | 61.5 (10) | CB32—CB42—CB52—OB52 | −54.8 (10) |
OA52—CA12—CA22—CA32 | 57.5 (10) | OB42—CB42—CB52—CB62 | 67.2 (11) |
OA41—CA12—CA22—CA32 | −63.5 (10) | CB32—CB42—CB52—CB62 | −175.0 (9) |
OA22—CA22—CA32—OA32 | 61.0 (11) | OB41—CB12—OB52—CB52 | 62.2 (9) |
CA12—CA22—CA32—OA32 | −175.7 (8) | CB22—CB12—OB52—CB52 | −57.8 (10) |
OA22—CA22—CA32—CA42 | −179.8 (8) | CB62—CB52—OB52—CB12 | 179.1 (9) |
CA12—CA22—CA32—CA42 | −56.5 (10) | CB42—CB52—OB52—CB12 | 56.4 (10) |
OA32—CA32—CA42—OA42 | −67.1 (9) | OB52—CB52—CB62—OB62 | −62.5 (11) |
CA22—CA32—CA42—OA42 | 173.4 (7) | CB42—CB52—CB62—OB62 | 59.3 (12) |
OA32—CA32—CA42—CA52 | 174.2 (8) | CB42—OB42—CB13—OB53 | 114.0 (8) |
CA22—CA32—CA42—CA52 | 54.7 (11) | CB42—OB42—CB13—CB23 | −126.3 (8) |
CA32—CA42—OA42—CA13 | 124.7 (8) | OB53—CB13—CB23—OB23 | −176.3 (7) |
CA52—CA42—OA42—CA13 | −115.2 (9) | OB42—CB13—CB23—OB23 | 62.8 (9) |
OA42—CA42—CA52—OA52 | −170.6 (7) | OB53—CB13—CB23—CB33 | 60.4 (10) |
CA32—CA42—CA52—OA52 | −52.6 (11) | OB42—CB13—CB23—CB33 | −60.4 (9) |
OA42—CA42—CA52—CA62 | 75.4 (13) | OB23—CB23—CB33—OB33 | 60.1 (9) |
CA32—CA42—CA52—CA62 | −166.6 (11) | CB13—CB23—CB33—OB33 | −177.9 (7) |
OA41—CA12—OA52—CA52 | 61.6 (10) | OB23—CB23—CB33—CB43 | 180.0 (7) |
CA22—CA12—OA52—CA52 | −58.3 (10) | CB13—CB23—CB33—CB43 | −58.1 (10) |
CA42—CA52—OA52—CA12 | 55.3 (10) | OB33—CB33—CB43—OB43 | −66.0 (9) |
CA62—CA52—OA52—CA12 | 173.4 (10) | CB23—CB33—CB43—OB43 | 175.0 (7) |
OA52—CA52—CA62—OA62 | 63.4 (17) | OB33—CB33—CB43—CB53 | 173.6 (7) |
CA42—CA52—CA62—OA62 | −177.6 (13) | CB23—CB33—CB43—CB53 | 54.5 (10) |
CA42—OA42—CA13—OA53 | 112.3 (8) | CB33—CB43—OB43—CB14 | 131.6 (8) |
CA42—OA42—CA13—CA23 | −126.0 (8) | CB53—CB43—OB43—CB14 | −107.2 (9) |
OA53—CA13—CA23—OA23 | −175.7 (7) | OB43—CB43—CB53—OB53 | −169.7 (7) |
OA42—CA13—CA23—OA23 | 62.9 (10) | CB33—CB43—CB53—OB53 | −52.0 (10) |
OA53—CA13—CA23—CA33 | 60.2 (10) | OB43—CB43—CB53—CB63 | 73.1 (10) |
OA42—CA13—CA23—CA33 | −61.3 (10) | CB33—CB43—CB53—CB63 | −169.3 (8) |
OA23—CA23—CA33—OA33 | 58.4 (10) | OB42—CB13—OB53—CB53 | 59.2 (9) |
CA13—CA23—CA33—OA33 | −177.9 (8) | CB23—CB13—OB53—CB53 | −59.3 (9) |
OA23—CA23—CA33—CA43 | 176.2 (8) | CB43—CB53—OB53—CB13 | 55.3 (10) |
CA13—CA23—CA33—CA43 | −60.1 (10) | CB63—CB53—OB53—CB13 | 177.1 (7) |
OA33—CA33—CA43—OA43 | −67.1 (9) | OB53—CB53—CB63—OB63 | −66.1 (11) |
CA23—CA33—CA43—OA43 | 174.8 (7) | CB43—CB53—CB63—OB63 | 54.7 (12) |
OA33—CA33—CA43—CA53 | 175.3 (7) | CB43—OB43—CB14—OB54 | 113.2 (8) |
CA23—CA33—CA43—CA53 | 57.2 (10) | CB43—OB43—CB14—CB24 | −125.1 (8) |
CA53—CA43—OA43—CA14 | −108.3 (8) | OB43—CB14—CB24—OB24 | 59.1 (10) |
CA33—CA43—OA43—CA14 | 132.9 (7) | OB54—CB14—CB24—OB24 | −179.0 (7) |
OA43—CA43—CA53—OA53 | −169.6 (7) | OB43—CB14—CB24—CB34 | −65.4 (10) |
CA33—CA43—CA53—OA53 | −53.7 (10) | OB54—CB14—CB24—CB34 | 56.5 (10) |
OA43—CA43—CA53—CA63 | 73.1 (10) | OB24—CB24—CB34—OB34 | 59.4 (10) |
CA33—CA43—CA53—CA63 | −171.1 (8) | CB14—CB24—CB34—OB34 | −176.7 (8) |
OA42—CA13—OA53—CA53 | 62.7 (9) | OB24—CB24—CB34—CB44 | −179.9 (7) |
CA23—CA13—OA53—CA53 | −57.6 (10) | CB14—CB24—CB34—CB44 | −56.0 (10) |
CA43—CA53—OA53—CA13 | 54.0 (10) | OB34—CB34—CB44—OB44 | −62.3 (9) |
CA63—CA53—OA53—CA13 | 176.5 (7) | CB24—CB34—CB44—OB44 | 176.6 (7) |
OA53—CA53—CA63—OA63 | −68.3 (10) | OB34—CB34—CB44—CB54 | 178.3 (8) |
CA43—CA53—CA63—OA63 | 52.7 (11) | CB24—CB34—CB44—CB54 | 57.3 (10) |
CA43—OA43—CA14—OA54 | 114.8 (8) | CB54—CB44—OB44—CB15 | −116.4 (8) |
CA43—OA43—CA14—CA24 | −123.1 (8) | CB34—CB44—OB44—CB15 | 123.3 (8) |
OA54—CA14—CA24—OA24 | 179.8 (7) | OB44—CB44—CB54—OB54 | −175.7 (7) |
OA43—CA14—CA24—OA24 | 57.9 (9) | CB34—CB44—CB54—OB54 | −57.3 (10) |
OA54—CA14—CA24—CA34 | 56.8 (10) | OB44—CB44—CB54—CB64 | 65.7 (12) |
OA43—CA14—CA24—CA34 | −65.1 (9) | CB34—CB44—CB54—CB64 | −176.0 (10) |
OA24—CA24—CA34—OA34 | 61.0 (9) | OB43—CB14—OB54—CB54 | 62.9 (10) |
CA14—CA24—CA34—OA34 | −176.2 (7) | CB24—CB14—OB54—CB54 | −56.9 (10) |
OA24—CA24—CA34—CA44 | −178.9 (7) | CB44—CB54—OB54—CB14 | 57.7 (10) |
CA14—CA24—CA34—CA44 | −56.2 (9) | CB64—CB54—OB54—CB14 | −179.0 (10) |
OA34—CA34—CA44—OA44 | −62.2 (9) | OB54—CB54—CB64—OB64 | −69.7 (14) |
CA24—CA34—CA44—OA44 | 177.1 (7) | CB44—CB54—CB64—OB64 | 51.4 (16) |
OA34—CA34—CA44—CA54 | 177.2 (7) | CB44—OB44—CB15—OB55 | 110.8 (8) |
CA24—CA34—CA44—CA54 | 56.6 (9) | CB44—OB44—CB15—CB25 | −129.9 (7) |
CA54—CA44—OA44—CA15 | −115.2 (8) | OB55—CB15—CB25—OB25 | −177.6 (7) |
CA34—CA44—OA44—CA15 | 124.6 (7) | OB44—CB15—CB25—OB25 | 62.2 (9) |
OA44—CA44—CA54—OA54 | −176.6 (7) | OB55—CB15—CB25—CB35 | 59.9 (9) |
CA34—CA44—CA54—OA54 | −58.0 (10) | OB44—CB15—CB25—CB35 | −60.2 (9) |
OA44—CA44—CA54—CA64 | 64.4 (10) | OB25—CB25—CB35—OB35 | 61.0 (9) |
CA34—CA44—CA54—CA64 | −177.0 (9) | CB15—CB25—CB35—OB35 | −177.4 (7) |
OA43—CA14—OA54—CA54 | 63.4 (9) | OB25—CB25—CB35—CB45 | −178.8 (7) |
CA24—CA14—OA54—CA54 | −57.8 (9) | CB15—CB25—CB35—CB45 | −57.2 (9) |
CA44—CA54—OA54—CA14 | 58.6 (9) | OB35—CB35—CB45—OB45 | −65.0 (9) |
CA64—CA54—OA54—CA14 | −179.3 (8) | CB25—CB35—CB45—OB45 | 173.7 (7) |
OA54—CA54—CA64—OA64 | −66.2 (11) | OB35—CB35—CB45—CB55 | 173.9 (7) |
CA44—CA54—CA64—OA64 | 54.8 (12) | CB25—CB35—CB45—CB55 | 52.6 (10) |
CA44—OA44—CA15—OA55 | 108.0 (8) | CB55—CB45—OB45—CB16 | −108.3 (9) |
CA44—OA44—CA15—CA25 | −128.9 (7) | CB35—CB45—OB45—CB16 | 130.6 (8) |
OA55—CA15—CA25—OA25 | −175.2 (6) | OB45—CB45—CB55—OB55 | −170.0 (7) |
OA44—CA15—CA25—OA25 | 60.8 (9) | CB35—CB45—CB55—OB55 | −51.2 (10) |
OA55—CA15—CA25—CA35 | 60.3 (9) | OB45—CB45—CB55—CB65 | 71.2 (10) |
OA44—CA15—CA25—CA35 | −63.7 (9) | CB35—CB45—CB55—CB65 | −170.0 (8) |
OA25—CA25—CA35—OA35 | 58.3 (9) | OB44—CB15—OB55—CB55 | 59.9 (9) |
CA15—CA25—CA35—OA35 | −177.3 (7) | CB25—CB15—OB55—CB55 | −58.9 (9) |
OA25—CA25—CA35—CA45 | 179.9 (7) | CB45—CB55—OB55—CB15 | 55.7 (9) |
CA15—CA25—CA35—CA45 | −55.7 (9) | CB65—CB55—OB55—CB15 | 178.0 (7) |
OA35—CA35—CA45—OA45 | −65.4 (9) | OB55—CB55—CB65—OB65 | −66.1 (10) |
CA25—CA35—CA45—OA45 | 171.8 (7) | CB45—CB55—CB65—OB65 | 56.2 (12) |
OA35—CA35—CA45—CA55 | 174.5 (7) | CB45—OB45—CB16—OB56 | 112.8 (9) |
CA25—CA35—CA45—CA55 | 51.8 (10) | CB45—OB45—CB16—CB26 | −126.6 (8) |
CA35—CA45—OA45—CA16 | 130.1 (8) | OB56—CB16—CB26—OB26 | −177.6 (8) |
CA55—CA45—OA45—CA16 | −108.2 (8) | OB45—CB16—CB26—OB26 | 61.0 (11) |
OA45—CA45—CA55—OA55 | −168.9 (7) | OB56—CB16—CB26—CB36 | 58.2 (11) |
CA35—CA45—CA55—OA55 | −50.0 (10) | OB45—CB16—CB26—CB36 | −63.2 (11) |
OA45—CA45—CA55—CA65 | 73.8 (10) | OB26—CB26—CB36—OB36 | 59.6 (11) |
CA35—CA45—CA55—CA65 | −167.3 (8) | CB16—CB26—CB36—OB36 | −177.3 (8) |
OA44—CA15—OA55—CA55 | 60.6 (9) | OB26—CB26—CB36—CB46 | 179.7 (8) |
CA25—CA15—OA55—CA55 | −61.0 (9) | CB16—CB26—CB36—CB46 | −57.3 (11) |
CA45—CA55—OA55—CA15 | 54.9 (9) | OB36—CB36—CB46—OB46 | −65.2 (10) |
CA65—CA55—OA55—CA15 | 176.3 (7) | CB26—CB36—CB46—OB46 | 175.2 (8) |
OA55—CA55—CA65—OA65 | −64.6 (10) | OB36—CB36—CB46—CB56 | 176.1 (8) |
CA45—CA55—CA65—OA65 | 56.0 (11) | CB26—CB36—CB46—CB56 | 56.5 (11) |
CA45—OA45—CA16—OA56 | 113.8 (9) | CB36—CB46—OB46—CB17 | 123.3 (8) |
CA45—OA45—CA16—CA26 | −124.2 (8) | CB56—CB46—OB46—CB17 | −117.2 (8) |
OA56—CA16—CA26—OA26 | −179.7 (8) | OB46—CB46—CB56—OB56 | −174.7 (7) |
OA45—CA16—CA26—OA26 | 58.2 (10) | CB36—CB46—CB56—OB56 | −55.6 (11) |
OA56—CA16—CA26—CA36 | 57.7 (10) | OB46—CB46—CB56—CB66 | 68.5 (13) |
OA45—CA16—CA26—CA36 | −64.5 (10) | CB36—CB46—CB56—CB66 | −172.3 (11) |
OA26—CA26—CA36—OA36 | 60.3 (10) | OB45—CB16—OB56—CB56 | 60.1 (11) |
CA16—CA26—CA36—OA36 | −176.9 (8) | CB26—CB16—OB56—CB56 | −59.4 (11) |
OA26—CA26—CA36—CA46 | −179.3 (8) | CB46—CB56—OB56—CB16 | 58.7 (11) |
CA16—CA26—CA36—CA46 | −56.5 (10) | CB66—CB56—OB56—CB16 | 179.5 (11) |
OA36—CA36—CA46—OA46 | −64.3 (9) | OB56—CB56—CB66—OD66 | −65.3 (15) |
CA26—CA36—CA46—OA46 | 176.0 (7) | CB46—CB56—CB66—OD66 | 53.5 (16) |
OA36—CA36—CA46—CA56 | 177.7 (8) | OB56—CB56—CB66—OB66 | 61 (3) |
CA26—CA36—CA46—CA56 | 58.0 (10) | CB46—CB56—CB66—OB66 | −180 (2) |
CA36—CA46—OA46—CA17 | 124.2 (8) | CB46—OB46—CB17—OB57 | 112.3 (8) |
CA56—CA46—OA46—CA17 | −116.2 (8) | CB46—OB46—CB17—CB27 | −126.0 (8) |
OA46—CA46—CA56—OA56 | −174.9 (7) | OB57—CB17—CB27—OB27 | −176.8 (7) |
CA36—CA46—CA56—OA56 | −56.9 (10) | OB46—CB17—CB27—OB27 | 60.8 (9) |
OA46—CA46—CA56—CA66 | 68.4 (13) | OB57—CB17—CB27—CB37 | 58.7 (9) |
CA36—CA46—CA56—CA66 | −173.5 (11) | OB46—CB17—CB27—CB37 | −63.7 (9) |
OA45—CA16—OA56—CA56 | 59.7 (10) | OB27—CB27—CB37—OB37 | 56.8 (9) |
CA26—CA16—OA56—CA56 | −60.3 (11) | CB17—CB27—CB37—OB37 | −178.5 (7) |
CA66—CA56—OA56—CA16 | −178.2 (11) | OB27—CB27—CB37—CB47 | 178.7 (7) |
CA46—CA56—OA56—CA16 | 59.2 (11) | CB17—CB27—CB37—CB47 | −56.6 (9) |
OA56—CA56—CA66—OA66 | −70.1 (17) | OB37—CB37—CB47—OB47 | −67.3 (9) |
CA46—CA56—CA66—OA66 | 48.5 (18) | CB27—CB37—CB47—OB47 | 172.6 (7) |
OA56—CA56—CA66—OC66 | 62 (2) | OB37—CB37—CB47—CB57 | 174.7 (7) |
CA46—CA56—CA66—OC66 | −179.9 (17) | CB27—CB37—CB47—CB57 | 54.6 (10) |
CA46—OA46—CA17—OA57 | 111.7 (8) | OB51—CB11—OB47—CB47 | 116.9 (8) |
CA46—OA46—CA17—CA27 | −127.9 (8) | CB21—CB11—OB47—CB47 | −122.5 (8) |
OA57—CA17—CA27—OA27 | −176.4 (7) | CB37—CB47—OB47—CB11 | 127.1 (8) |
OA46—CA17—CA27—OA27 | 61.5 (9) | CB57—CB47—OB47—CB11 | −112.9 (8) |
OA57—CA17—CA27—CA37 | 60.4 (9) | OB47—CB47—CB57—OB57 | −170.3 (7) |
OA46—CA17—CA27—CA37 | −61.7 (9) | CB37—CB47—CB57—OB57 | −52.9 (10) |
OA27—CA27—CA37—OA37 | 59.0 (10) | OB47—CB47—CB57—CB67 | 70.5 (9) |
CA17—CA27—CA37—OA37 | −179.1 (7) | CB37—CB47—CB57—CB67 | −172.1 (8) |
OA27—CA27—CA37—CA47 | 179.7 (7) | OB46—CB17—OB57—CB57 | 60.0 (9) |
CA17—CA27—CA37—CA47 | −58.4 (10) | CB27—CB17—OB57—CB57 | −59.7 (9) |
OA37—CA37—CA47—OA47 | −66.9 (9) | CB67—CB57—OB57—CB17 | 178.2 (7) |
CA27—CA37—CA47—OA47 | 173.6 (7) | CB47—CB57—OB57—CB17 | 55.9 (9) |
OA37—CA37—CA47—CA57 | 174.4 (7) | OB57—CB57—CB67—OB67 | −66.3 (11) |
CA27—CA37—CA47—CA57 | 54.9 (10) | CB47—CB57—CB67—OB67 | 54.7 (11) |
OA51—CA11—OA47—CA47 | 116.9 (8) | OW11—CE11—CE21—OE11ii | −30 (12) |
CA21—CA11—OA47—CA47 | −121.3 (8) | O1—C1—C2—C3 | 32.2 |
CA37—CA47—OA47—CA11 | 125.2 (8) | O2—C1—C2—C3 | −177.6 |
CA57—CA47—OA47—CA11 | −114.0 (8) | C1—C2—C3—C4 | 97.8 |
OA47—CA47—CA57—OA57 | −171.1 (7) | C2—C3—C4—C5 | 165.3 |
CA37—CA47—CA57—OA57 | −52.0 (10) | C3—C4—C5—C6 | −46.0 |
OA47—CA47—CA57—CA67 | 70.0 (10) | C4—C5—C6—C7 | 121.2 |
CA37—CA47—CA57—CA67 | −170.9 (8) | C5—C6—C7—C8 | 149.0 |
OA46—CA17—OA57—CA57 | 59.9 (9) | C6—C7—C8—C9 | −14.3 |
CA27—CA17—OA57—CA57 | −59.8 (9) | C7—C8—C9—C10 | −163.4 |
CA67—CA57—OA57—CA17 | 178.4 (7) | C8—C9—C10—C11 | −110.9 |
CA47—CA57—OA57—CA17 | 55.6 (10) | C9—C10—C11—C12 | −146.3 |
OA57—CA57—CA67—OA67 | −64.7 (10) | C10—C11—C12—O3 | −117.9 |
CA47—CA57—CA67—OA67 | 56.4 (11) | C10—C11—C12—O4 | 49.3 |
OB51—CB11—CB21—OB21 | −179.5 (7) | O1—C1—C2—C3 | 17.3 |
OB47—CB11—CB21—OB21 | 59.9 (9) | O2—C1—C2—C3 | −160.6 |
OB51—CB11—CB21—CB31 | 57.9 (10) | C1—C2—C3—C4 | 158.8 |
OB47—CB11—CB21—CB31 | −62.7 (9) | C2—C3—C4—C5 | 119.3 |
OB21—CB21—CB31—OB31 | 60.9 (10) | C3—C4—C5—C6 | −175.8 |
CB11—CB21—CB31—OB31 | −177.2 (7) | C4—C5—C6—C7 | 149.7 |
OB21—CB21—CB31—CB41 | 179.3 (7) | C5—C6—C7—C8 | −87.0 |
CB11—CB21—CB31—CB41 | −58.8 (9) | C6—C7—C8—C9 | −114.4 |
OB31—CB31—CB41—OB41 | −64.5 (9) | C7—C8—C9—C10 | −71.2 |
CB21—CB31—CB41—OB41 | 176.5 (7) | C8—C9—C10—C11 | −68.7 |
OB31—CB31—CB41—CB51 | 175.7 (7) | C9—C10—C11—C12 | 165.7 |
CB21—CB31—CB41—CB51 | 56.7 (10) | C10—C11—C12—O3 | 178.2 |
CB31—CB41—OB41—CB12 | 129.9 (7) | C10—C11—C12—O4 | 9.1 |
CB51—CB41—OB41—CB12 | −109.5 (8) | | |
Symmetry codes: (i) x, y−1, z; (ii) x, y+1, z. |