Structure of the inclusion complex of β-cyclodextrin with 1,12-dodecanedioic acid using synchrotron radiation data; a detailed dimeric β-­cyclodextrin structure

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) ų, 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) ų, 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.

Computing details

Data collection: DENZO (Otwinowski, 1997) for LT; CRYSTAL LOGIC (Strause, unpublished) for RT. Cell refinement: DENZO (Otwinowski, 1997) for LT; CRYSTAL LOGIC (Strause, unpublished) for RT. Data reduction: SCALEPACK (Otwinowski, 1997) for LT; CRYSTAL LOGIC (Strause, unpublished) for RT.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

Crystal data

2(C42H70O35)·C12H22O4·1.16(C2H6O)·27.46(H2O)	V = 3673 (3) Å^3
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

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

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full with fixed elements per cycle	Hydrogen site location: difmap + geom
R[F^2 > 2σ(F^2)] = 0.047	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.138	Calculated w = 1/[σ^2(Fo^2) + (0.0948P)^2 + 0.9466P] where P = (Fo^2 + 2Fc^2)/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

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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

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—OW2^i	1.471 (19)
OA45—CA16	1.412 (3)	O22A—OW2^i	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—OW2^i	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—OW4^ii	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—O22A^iii	0.73 (4)
CA66—OA66	1.533 (6)	OW2—O22A^iii	1.471 (19)
CA17—OA57	1.412 (2)	OW2—O66A^iii	1.66 (3)
CA17—CA27	1.526 (3)	OW4—O66A^iv	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)	O22A^iii—OW2—O22A^iii	40 (2)
OA66—CA66—OA66	125.9 (4)	O22A^iii—OW2—O66A^iii	112 (3)
CA56—CA66—OA66	109.6 (3)	O22A^iii—OW2—O66A^iii	142.8 (11)
OA57—CA17—OA46	111.52 (16)	O61A—OW3—O64B	16 (9)
OA57—CA17—CA27	110.57 (14)	O66A—OW4—O66A^iv	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

Crystal data

2(C42H70O35)·C12H22O4·0.51(C2H6O)·22.18(H2O)	V = 3735.2 (12) Å^3
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

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

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full with fixed elements per cycle	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.083	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.248	Calculated w = 1/[σ^2(Fo^2) + (0.1852P)^2 + 2.7569P] where P = (Fo^2 + 2Fc^2)/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

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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

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—CE21^i	1.8 (2)
CA56—OA56	1.467 (13)	CE11—CE21	1.56 (14)
CA56—CA66	1.492 (18)	CE21—OE11^ii	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)	OE11^ii—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—OE11^ii	−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.