Structure and pseudosymmetry of cholesterol at 310 K

Hsu, L.-Y.; Kampf, J.W.; Nordman, C.E.

doi:10.1107/S0108768101018729

Structure and pseudosymmetry of cholesterol at 310 K

L.-Y. Hsu, J. W. Kampf and C. E. Nordman

The structure of cholesterol above the (304.8 K) phase transition, previously published in preliminary form [Hsu & Nordman (1983). Science, 220, 604–606], has been fully refined using augmented X-ray data. The crystals are triclinic, space group P1, with (reassigned) cell parameters a = 27.565 (10), b = 38.624 (16), c = 10.748 (4) Å, α = 93.49 (3), β = 90.90 (3), γ = 117.15 (3)°, and V = 10151 (7) Å³. The unit cell contains Z = 16 molecules, of which eight are related to the other eight by unusual twofold rotational pseudosymmetry. The structure is related to the room-temperature phase, with Z = 8, by a rearrangement of some of the molecules, and by a doubling of the a axis.

Keywords: pseudosymmetry; cholesterol; phase transition.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768101018729/bk0099sup1.cif Contains datablocks global, chol37
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768101018729/bk0099chol37sup2.hkl Contains datablock chol37

CCDC reference: 184885

Computing details top

Data collection: Siemens SMART; cell refinement: Siemens SMART; data reduction: Siemens SAINT, v.6.02; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Siemens SHELXTL; software used to prepare material for publication: Siemens SHELXTL.

(chol37) top

Crystal data top

C₂₇H₄₆O	Z = 16
M_r = 386.64	F(000) = 3456
Triclinic, P1	D_x = 1.012 Mg m⁻³
a = 27.565 (10) Å	Mo Kα (CCD), Cu Kα (Pbar) radiation, λ = 0.71073 Å
b = 38.624 (16) Å	Cell parameters from 4586 reflections
c = 10.748 (4) Å	θ = 2.2–19.0°
α = 93.49 (3)°	µ = 0.44 mm⁻¹
β = 90.90 (3)°	T = 310 K
γ = 117.15 (3)°	Plate, colourless
V = 10151 (7) Å³	0.60 × 0.30 × 0.04 mm

Data collection top

Syntex P1bar, Bruker CCD diffractometer	18051 reflections with > 1.5σ(I)
Radiation source: sealed tube	R_int = 0.000
Graphite monochromator	θ_max = 52.5°, θ_min = 1.7°
ω and phi scans	h = 0→28
18051 measured reflections	k = −39→35
21571 independent reflections	l = −11→11

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.064	H atoms treated by a mixture of independent and constrained refinement
wR(F²) = 0.096	w = 1/[σ²(F_o²) + (0.015P)²] where P = (F_o² + 2F_c²)/3
S = 1.99	(Δ/σ)_max = 0.004
18051 reflections	Δρ_max = 0.17 e Å⁻³
4091 parameters	Δρ_min = −0.16 e Å⁻³
482 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.1 (3)

Special details top

Experimental. For CCD data, a full sphere of high redundancy consisting of 3180 frames was collected with a exposure time of 180 sec. A LT-2 low temperature device was modified to provide a stable 310 (2) K stream of dry nitrogen gas.

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. Modest restraints (DFIX, DELU) were applied as described in the text. 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.

SHELXL97. res file

TITL chol37.coord.SHELX CELL 1.54 27.565 38.624 10.748 93.49 90.90 117.15 ZERR 16 0.010 0.016 0.004 0.03 0.03 0.03 L A T T -1 SFAC H C O UNIT 736 432 16 SIZE 0.04 0.3 0.6 L·S. 7 REM CGLS 4 REM DAMP 1000 1.0 SHEL 27.0 0. BOND TEMP 37 ACTA LIST 4 FMAP 2 3 53 PLAN 20 HTAB REM DELU_* 0.04 0.08 DFIX_mol 1.01 0.05 O03 H03 DFIX -2.6 H03_1 H03_11 DFIX -2.6 H03_2 H03_12 DFIX -2.6 H03_12 H03_1 DFIX -2.6 H03_3 H03_9 DFIX -2.6 H03_4 H03_10 DFIX -2.6 H03_10 H03_3 DFIX -2.6 H03_7 H03_13 DFIX -2.6 H03_8 H03_14 DFIX -2.6 H03_14 H03_7 DFIX -2.6 H03_6 H03_16 DFIX -2.6 H03_16 H03_5 DFIX -2.6 H03_5 H03_15 RTAB_* cvol C25 RTAB_* tors C04 C05 C10 C01 RTAB_* tors C05 C10 C01 C02 RTAB_* tors C04 C05 C06 C07 RTAB_* tors C05 C06 C07 C08 RTAB_* tors C10 C05 C06 C07 RTAB_* tors C09 C08 C14 C13 RTAB_* tors C07 C08 C14 C15 RTAB_* tors C08 C14 C13 C12 RTAB_* tors C03 C02 C01 C10 RTAB_* tors C01 C02 C03 C04 RTAB_* tors C03 C04 C05 C10 RTAB_* tors C20 C22 C23 C24 RTAB_* tors C22 C23 C24 C25 RTAB O.·O O03_7 O03_13 RTAB O.·O O03_3 O03_9 RTAB O.·O O03_1 O03_11 RTAB O.·O O03_12 O03_1 RTAB O.·O O03_5 O03_15 RTAB O.·O O03_16 O03_5 RTAB O.·O O03_10 O03_3 RTAB O.·O O03_14 O03_7 RTAB O.·O O03_8 O03_14 RTAB O.·O O03_4 O03_10 RTAB O.·O O03_6 O03_16 RTAB O.·O O03_2 O03_12 RTAB OHO O03_1 H03_1 O03_11 RTAB hfar H03_1 O03_11 RTAB OHO O03_5 H03_5 O03_15 RTAB hfar H03_5 O03_15 RTAB OHO O03_3 H03_3 O03_9 RTAB HFAR H03_3 O03_9 RTAB OHO O03_7 H03_7 O03_13 RTAB HFAR H03_7 O03_13 RTAB OHO O03_14 H03_14 O03_7 RTAB HFAR H03_14 O03_7 RTAB OHO O03_10 H03_10 O03_3 RTAB HFAR H03_10 O03_3 RTAB OHO O03_6 H03_6 O03_16 RTAB HFAR H03_6 O03_16 RTAB OHO O03_12 H03_12 O03_1 RTAB HFAR H03_12 O03_1 RTAB OHO O03_16 H03_16 O03_5 RTAB HFAR H03_16 O03_5 RTAB OHO O03_4 H03_4 O03_10 RTAB HFAR H03_4 O03_10 RTAB OHO O03_8 H03_8 O03_14 RTAB HFAR H03_8 O03_14 RTAB OHO O03_2 H03_2 O03_12 RTAB HFAR H03_2 O03_12 EQIV $1 X, Y, Z+1 DFIX_8 - 2.6 H03_13 H03_$1 DFIX_4 - 2.6 H03_9 H03_$1 DFIX_6 - 2.6 H03_15 H03_$1 DFIX_2 - 2.6 H03_11 H03_$1 RTAB_8 H.·H H03_13 H03_$1 RTAB_4 H.·H H03_9 H03_$1 RTAB_6 H.·H H03_15 H03_$1 RTAB_2 H.·H H03_11 H03_$1 RTAB_8 O.·O O03_13 O03_$1 RTAB_4 O.·O O03_9 O03_$1 RTAB_6 O.·O O03_15 O03_$1 RTAB_2 O.·O O03_11 O03_$1 RTAB_8 OHO O03_13 H03_13 O03_$1 RTAB_8 HFAR H03_13 O03_$1 RTAB_4 OHO O03_9 H03_9 O03_$1 RTAB_4 HFAR H03_9 O03_$1 RTAB_6 OHO O03_15 H03_15 O03_$1 RTAB_6 HFAR H03_15 O03_$1 RTAB_2 OHO O03_11 H03_11 O03_$1 RTAB_2 HFAR H03_11 O03_$1 RTAB OH O03_1 H03_1 RTAB OH O03_2 H03_2 RTAB OH O03_3 H03_3 RTAB OH O03_4 H03_4 RTAB OH O03_5 H03_5 RTAB OH O03_6 H03_6 RTAB OH O03_7 H03_7 RTAB OH O03_8 H03_8 RTAB OH O03_9 H03_9 RTAB OH O03_10 H03_10 RTAB OH O03_11 H03_11 RTAB OH O03_12 H03_12 RTAB OH O03_13 H03_13 RTAB OH O03_14 H03_14 RTAB OH O03_15 H03_15 RTAB OH O03_16 H03_16 RTAB H.·H H03_1 H03_11 RTAB H.·H H03_12 H03_1 RTAB H.·H H03_2 H03_12 RTAB H.·H H03_3 H03_9 RTAB H.·H H03_10 H03_3 RTAB H.·H H03_4 H03_10 RTAB H.·H H03_7 H03_13 RTAB H.·H H03_14 H03_7 RTAB H.·H H03_8 H03_14 RTAB H.·H H03_5 H03_15 RTAB H.·H H03_6 H03_16 RTAB H.·H H03_16 H03_5 DFIX -2.00 C03_13 H03_13 DFIX -2.00 C03_9 H03_9 DFIX -2.00 C03_1 H03_1 DFIX -2.00 C03_5 H03_5 DFIX -2.00 C03_15 H03_15 DFIX -2.00 C03_11 H03_11 DFIX -2.00 C03_3 H03_3 DFIX -2.00 C03_7 H03_7 DFIX -2.00 C03_14 H03_14 DFIX -2.00 C03_10 H03_10 DFIX -2.00 C03_6 H03_6 DFIX -2.00 C03_12 H03_12 DFIX -2.00 C03_16 H03_16 DFIX -2.00 C03_4 H03_4 DFIX -2.00 C03_8 H03_8 DFIX -2.00 C03_2 H03_2 RTAB COH C03_1 O03_1 H03_1 RTAB COH C03_2 O03_2 H03_2 RTAB COH C03_3 O03_3 H03_3 RTAB COH C03_4 O03_4 H03_4 RTAB COH C03_5 O03_5 H03_5 RTAB COH C03_6 O03_6 H03_6 RTAB COH C03_7 O03_7 H03_7 RTAB COH C03_8 O03_8 H03_8 RTAB COH C03_9 O03_9 H03_9 RTAB COH C03_10 O03_10 H03_10 RTAB COH C03_11 O03_11 H03_11 RTAB COH C03_12 O03_12 H03_12 RTAB COH C03_13 O03_13 H03_13 RTAB COH C03_14 O03_14 H03_14 RTAB COH C03_15 O03_15 H03_15 RTAB COH C03_16 O03_16 H03_16 RTAB C.·C C24_1 C26_1 RTAB C.·C C24_2 C26_2 RTAB C.·C C24_3 C26_3 RTAB C.·C C24_4 C26_4 RTAB C.·C C24_5 C26_5 RTAB C.·C C24_6 C26_6 RTAB C.·C C24_7 C26_7 RTAB C.·C C24_8 C26_8 RTAB C.·C C24_9 C26_9 RTAB C.·C C24_10 C26_10 RTAB C.·C C24_11 C26_11 RTAB C.·C C24_12 C26_12 RTAB C.·C C24_13 C26_13 RTAB C.·C C24_14 C26_14 RTAB C.·C C24_15 C26_15 RTAB C.·C C24_16 C26_16 RTAB C.·C C24_1 C27_1 RTAB C.·C C24_2 C27_2 RTAB C.·C C24_3 C27_3 RTAB C.·C C24_4 C27_4 RTAB C.·C C24_5 C27_5 RTAB C.·C C24_6 C27_6 RTAB C.·C C24_7 C27_7 RTAB C.·C C24_8 C27_8 RTAB C.·C C24_7 C27'_7 RTAB C.·C C24_9 C27_9 RTAB C.·C C24_10 C27_10 RTAB C.·C C24_11 C27_11 RTAB C.·C C24_12 C27_12 RTAB C.·C C24_13 C27_13 RTAB C.·C C24_14 C27_14 RTAB C.·C C24_15 C27_15 RTAB C.·C C24_16 C27_16 RTAB C.·C C26_1 C27_1 RTAB C.·C C26_2 C27_2 RTAB C.·C C26_3 C27_3 RTAB C.·C C26_4 C27_4 RTAB C.·C C26_5 C27_5 RTAB C.·C C26_6 C27_6 RTAB C.·C C26_7 C27_7 RTAB C.·C C26_8 C27_8 RTAB C.·C C26_9 C27_9 RTAB C.·C C26_10 C27_10 RTAB C.·C C26_11 C27_11 RTAB C.·C C26_12 C27_12 RTAB C.·C C26_13 C27_13 RTAB C.·C C26_14 C27_14 RTAB C.·C C26_15 C27_15 RTAB C.·C C26_16 C27_16 DFIX_mol -2.3 C26 C27 DFIX_mol 1.54 C20 C22 C22 C23 C23 C24 C20 C21 DFIX_mol 1.53 C24 C25 DFIX_mol 1.515 0.03 C25 C26 C25 C27 DFIX_mol 2.52 C20 C23 C22 C24 C23 C25 C21 C22 DFIX_mol 2.52 0.06 C24 C26 C24 C27 REM DFIX_mol 2.49 C26 C27 DFIX 1.515 0.03 C25_7 C27'_7 DFIX 2.52 0.06 C24_7 C27'_7 DFIX -2.3 C26_7 C27'_7 DELU_mol 0.04 0.08 C21 C20 C22 DELU_mol 0.04 0.08 C20 C22 C23 DELU_mol 0.04 0.08 C22 C23 C24 DELU_mol 0.04 0.08 C23 C24 C25 DELU_mol 0.05 0.09 C24 C25 C26 DELU_mol 0.05 0.09 C24 C25 C27 DELU_mol 0.05 0.09 C26 C25 C27 DELU 0.05 0.09 C24_7 C25_7 C27'_7 DELU 0.05 0.09 C26_7 C25_7 C27'_7 RTAB C.·C C25_7 C27'_7 RTAB C.·C C26_7 C27'_7 RTAB C.·C C20_3 C22_3 RTAB C.·C C22_3 C23_3 RTAB C.·C C23_3 C24_3 RTAB C.·C C20_3 C23_3 RTAB C.·C C22_3 C24_3 REM EXYZ C22_3 C22'_3 REM EXTI 0.000159 REM WGHT 0.114800 0.897300 W GH T 0.015000 FVAR 0.09981 0.50313 RESI mol 1 ! A1 O03 3 0.660839 0.422874 0.602721 11.00000 0.23661 0.11605 0.06844 - 0.00400 0.00233 0.11023 REM AFIX 148 H03 1 0.658455 0.438435 0.673360 11.00000 - 1.20000 REM AFIX 0 C01 2 0.650777 0.329386 0.719740 11.00000 0.11153 0.10311 0.04711 - 0.00327 0.00183 0.04830 AFIX 23 H01A 1 0.627762 0.312633 0.780725 11.00000 - 1.20000 H01B 1 0.688455 0.338973 0.749275 11.00000 - 1.20000 AFIX 0 C02 2 0.638504 0.364407 0.711135 11.00000 0.11223 0.10543 0.05882 0.00387 0.00477 0.05371 AFIX 23 H02A 1 0.600471 0.354981 0.684925 11.00000 - 1.20000 H02B 1 0.644596 0.378210 0.792875 11.00000 - 1.20000 AFIX 0 C03 2 0.674065 0.391928 0.620215 11.00000 0.11329 0.08556 0.07115 0.00787 0.00274 0.04984 AFIX 13 H03C 1 0.712352 0.402837 0.649908 11.00000 - 1.20000 AFIX 0 C04 2 0.666289 0.369744 0.492342 11.00000 0.10884 0.10385 0.05380 - 0.00043 - 0.00779 0.05582 AFIX 23 H04A 1 0.629995 0.362621 0.457557 11.00000 - 1.20000 H04B 1 0.692403 0.386952 0.436840 11.00000 - 1.20000 AFIX 0 C05 2 0.673261 0.333766 0.496880 11.00000 0.08844 0.08334 0.05097 0.00613 - 0.00356 0.03497 C06 2 0.703430 0.325959 0.416449 11.00000 0.08674 0.10457 0.07172 0.02148 0.01449 0.04084 AFIX 43 H06 1 0.721723 0.344569 0.360428 11.00000 - 1.20000 AFIX 0 C07 2 0.710801 0.289326 0.407586 11.00000 0.09667 0.10385 0.06827 0.00831 0.01373 0.04583 AFIX 23 H07A 1 0.747322 0.295709 0.438998 11.00000 - 1.20000 H07B 1 0.707216 0.279774 0.320646 11.00000 - 1.20000 AFIX 0 C08 2 0.669525 0.257347 0.480738 11.00000 0.07650 0.09848 0.05677 0.00261 0.00146 0.04413 AFIX 13 H08 1 0.634161 0.244830 0.434088 11.00000 - 1.20000 AFIX 0 C09 2 0.663625 0.275290 0.607367 11.00000 0.08231 0.08873 0.05365 0.00857 - 0.00084 0.03540 AFIX 13 H09 1 0.700479 0.289902 0.646318 11.00000 - 1.20000 AFIX 0 C10 2 0.641278 0.304825 0.593502 11.00000 0.08019 0.08170 0.04783 0.00445 0.00296 0.03690 C11 2 0.630971 0.243771 0.693494 11.00000 0.12398 0.09551 0.05951 0.01212 0.02287 0.05191 AFIX 23 H11A 1 0.593155 0.230879 0.662466 11.00000 - 1.20000 H11B 1 0.632255 0.256218 0.775487 11.00000 - 1.20000 AFIX 0 C12 2 0.650344 0.212342 0.707744 11.00000 0.11666 0.09836 0.06470 0.01962 0.00571 0.05462 AFIX 23 H12A 1 0.686389 0.224062 0.749107 11.00000 - 1.20000 H12B 1 0.625486 0.192268 0.758055 11.00000 - 1.20000 AFIX 0 C13 2 0.651962 0.194215 0.576848 11.00000 0.08716 0.09329 0.06526 - 0.00110 - 0.00305 0.04900 C14 2 0.689481 0.227069 0.501671 11.00000 0.08948 0.09792 0.05928 - 0.00003 - 0.00266 0.04863 AFIX 13 H14 1 0.724523 0.240654 0.549381 11.00000 - 1.20000 AFIX 0 C15 2 0.698886 0.206671 0.385316 11.00000 0.11316 0.11316 0.08487 0.00783 0.01192 0.06592 AFIX 23 H15A 1 0.732709 0.223573 0.348362 11.00000 - 1.20000 H15B 1 0.668962 0.198608 0.323578 11.00000 - 1.20000 AFIX 0 C16 2 0.701775 0.170945 0.435516 11.00000 0.15728 0.12129 0.12080 0.02121 0.02837 0.08848 AFIX 23 H16A 1 0.738893 0.174389 0.434615 11.00000 - 1.20000 H16B 1 0.678417 0.147447 0.383834 11.00000 - 1.20000 AFIX 0 C17 2 0.682338 0.167554 0.571418 11.00000 0.10515 0.11417 0.11465 0.01247 0.00226 0.06322 AFIX 13 H17 1 0.715232 0.181016 0.626671 11.00000 - 1.20000 AFIX 0 C18 2 0.593453 0.170285 0.518283 11.00000 0.09071 0.10529 0.09875 - 0.00651 - 0.00959 0.03401 AFIX 33 H18A 1 0.572437 0.149854 0.570603 11.00000 - 1.50000 H18B 1 0.594937 0.159058 0.437138 11.00000 - 1.50000 H18C 1 0.576642 0.187079 0.510729 11.00000 - 1.50000 AFIX 0 C19 2 0.580073 0.285256 0.554561 11.00000 0.09165 0.11476 0.07544 0.00219 0.00131 0.05983 AFIX 33 H19A 1 0.559888 0.267265 0.614580 11.00000 - 1.50000 H19B 1 0.574266 0.271461 0.473962 11.00000 - 1.50000 H19C 1 0.567884 0.304837 0.550850 11.00000 - 1.50000 AFIX 0 C20 2 0.653578 0.125792 0.607128 11.00000 0.13477 0.10539 0.14068 0.01491 0.01155 0.05934 AFIX 13 H20 1 0.621654 0.111823 0.549305 11.00000 - 1.20000 AFIX 0 C21 2 0.632554 0.122736 0.738643 11.00000 0.29613 0.15161 0.16931 0.07233 0.09607 0.14107 AFIX 33 H21A 1 0.610255 0.135841 0.746537 11.00000 - 1.50000 H21B 1 0.662924 0.134692 0.798467 11.00000 - 1.50000 H21C 1 0.611267 0.095753 0.753612 11.00000 - 1.50000 AFIX 0 C22 2 0.689803 0.105404 0.590466 11.00000 0.17552 0.15599 0.21161 0.04584 0.02459 0.11083 AFIX 23 H22A 1 0.718831 0.116121 0.655205 11.00000 - 1.20000 H22B 1 0.706605 0.111276 0.510717 11.00000 - 1.20000 AFIX 0 C23 2 0.659232 0.060566 0.595643 11.00000 0.24832 0.12375 0.41459 0.04595 0.03367 0.11836 AFIX 23 H23A 1 0.629606 0.049221 0.532383 11.00000 - 1.20000 H23B 1 0.644020 0.053998 0.676723 11.00000 - 1.20000 AFIX 0 C24 2 0.701342 0.044289 0.571834 11.00000 0.28115 0.16059 0.73838 0.05253 0.03669 0.13060 AFIX 23 H24A 1 0.731152 0.061952 0.524691 11.00000 - 1.20000 H24B 1 0.716231 0.041206 0.650360 11.00000 - 1.20000 AFIX 0 C25 2 0.669637 0.004522 0.497237 11.00000 0.38971 0.34693 1.21480 - 0.09041 0.25880 0.22098 AFIX 13 H25 1 0.638879 0.001108 0.442074 11.00000 - 1.20000 AFIX 0 C26 2 0.718824 0.006162 0.437209 11.00000 0.88875 0.45275 1.63394 0.06689 0.62153 0.43000 AFIX 33 H26A 1 0.709787 - 0.018581 0.393371 11.00000 - 1.50000 H26B 1 0.747168 0.011983 0.500035 11.00000 - 1.50000 H26C 1 0.731259 0.026142 0.379479 11.00000 - 1.50000 AFIX 0 C27 2 0.656226 - 0.011877 0.627632 11.00000 0.84957 0.24828 1.53326 0.27664 0.42806 0.20834 AFIX 33 H27A 1 0.638247 - 0.039879 0.618064 11.00000 - 1.50000 H27B 1 0.632712 - 0.002885 0.667629 11.00000 - 1.50000 H27C 1 0.689431 - 0.003004 0.677795 11.00000 - 1.50000 AFIX 0 RESI mol 2 ! B1 O03 3 0.616140 0.413114 0.073094 11.00000 0.15242 0.10414 0.08636 0.02223 0.01040 0.08142 REM AFIX 148 H03 1 0.608983 0.419531 0.163788 11.00000 - 1.20000 REM AFIX 0 C01 2 0.605423 0.317409 0.169975 11.00000 0.08332 0.07921 0.07240 0.00149 - 0.01164 0.04198 AFIX 23 H01A 1 0.609818 0.309348 0.251354 11.00000 - 1.20000 H01B 1 0.633433 0.316410 0.118568 11.00000 - 1.20000 AFIX 0 C02 2 0.614715 0.359874 0.185540 11.00000 0.09367 0.09030 0.06127 0.00797 0.00370 0.04707 AFIX 23 H02A 1 0.589601 0.361803 0.244461 11.00000 - 1.20000 H02B 1 0.651590 0.376570 0.219067 11.00000 - 1.20000 AFIX 0 C03 2 0.606266 0.373625 0.062962 11.00000 0.09616 0.09874 0.05454 0.01689 0.00073 0.05597 AFIX 13 H03C 1 0.631844 0.371320 0.004784 11.00000 - 1.20000 AFIX 0 C04 2 0.549585 0.347459 0.011461 11.00000 0.10142 0.11404 0.07058 0.01236 - 0.00260 0.06892 AFIX 23 H04A 1 0.545010 0.355352 - 0.070073 11.00000 - 1.20000 H04B 1 0.523936 0.350839 0.065402 11.00000 - 1.20000 AFIX 0 C05 2 0.535639 0.304175 - 0.001018 11.00000 0.07451 0.10058 0.06613 0.01202 - 0.00258 0.05293 C06 2 0.513418 0.282202 - 0.106854 11.00000 0.10774 0.13722 0.07318 0.01162 - 0.01468 0.07663 AFIX 43 H06 1 0.507345 0.294414 - 0.172989 11.00000 - 1.20000 AFIX 0 C07 2 0.497351 0.239626 - 0.128862 11.00000 0.10898 0.12135 0.07078 0.00134 - 0.02826 0.05235 AFIX 23 H07A 1 0.519789 0.236241 - 0.192313 11.00000 - 1.20000 H07B 1 0.459696 0.226101 - 0.160908 11.00000 - 1.20000 AFIX 0 C08 2 0.503215 0.220438 - 0.010116 11.00000 0.07212 0.11698 0.06420 0.00229 - 0.01128 0.04055 AFIX 13 H08 1 0.469895 0.212471 0.036136 11.00000 - 1.20000 AFIX 0 C09 2 0.551130 0.249512 0.072596 11.00000 0.06432 0.10436 0.05193 0.01259 0.00048 0.03887 AFIX 13 H09 1 0.583333 0.256777 0.022686 11.00000 - 1.20000 AFIX 0 C10 2 0.548920 0.287903 0.110705 11.00000 0.07168 0.09225 0.05415 0.01740 0.00335 0.04201 C11 2 0.560452 0.229742 0.184499 11.00000 0.12133 0.09589 0.08538 0.00151 - 0.03306 0.04121 AFIX 23 H11A 1 0.593335 0.248272 0.231743 11.00000 - 1.20000 H11B 1 0.530145 0.223078 0.238706 11.00000 - 1.20000 AFIX 0 C12 2 0.565880 0.193318 0.148268 11.00000 0.11127 0.09820 0.09600 0.01307 - 0.02243 0.05116 AFIX 23 H12A 1 0.568940 0.181457 0.223047 11.00000 - 1.20000 H12B 1 0.598916 0.200239 0.103373 11.00000 - 1.20000 AFIX 0 C13 2 0.517165 0.164187 0.067079 11.00000 0.08970 0.08591 0.08028 0.01445 0.00162 0.03272 C14 2 0.510738 0.185155 - 0.044674 11.00000 0.10744 0.09335 0.06863 - 0.00044 - 0.01482 0.04660 AFIX 13 H14 1 0.545702 0.194983 - 0.085030 11.00000 - 1.20000 AFIX 0 C15 2 0.469694 0.152757 - 0.136242 11.00000 0.18796 0.11012 0.11624 - 0.01645 - 0.05968 0.06965 AFIX 23 H15A 1 0.475371 0.160085 - 0.221547 11.00000 - 1.20000 H15B 1 0.432438 0.146238 - 0.116412 11.00000 - 1.20000 AFIX 0 C16 2 0.482874 0.118472 - 0.115483 11.00000 0.18527 0.11573 0.10626 - 0.00354 - 0.02488 0.06974 AFIX 23 H16A 1 0.449866 0.095426 - 0.098216 11.00000 - 1.20000 H16B 1 0.497870 0.112343 - 0.189761 11.00000 - 1.20000 AFIX 0 C17 2 0.524774 0.130948 - 0.003732 11.00000 0.13106 0.10341 0.08097 0.01120 0.00320 0.05037 AFIX 13 H17 1 0.561120 0.142922 - 0.037731 11.00000 - 1.20000 AFIX 0 C18 2 0.465788 0.146755 0.139911 11.00000 0.11999 0.09692 0.12041 0.02300 0.03305 0.02701 AFIX 33 H18A 1 0.435799 0.128610 0.085597 11.00000 - 1.50000 H18B 1 0.457911 0.167196 0.172999 11.00000 - 1.50000 H18C 1 0.471135 0.133426 0.207235 11.00000 - 1.50000 AFIX 0 C19 2 0.505952 0.282223 0.209520 11.00000 0.09707 0.12498 0.08782 0.03092 0.03698 0.04875 AFIX 33 H19A 1 0.514077 0.271873 0.281453 11.00000 - 1.50000 H19B 1 0.470255 0.264386 0.174656 11.00000 - 1.50000 H19C 1 0.506952 0.306897 0.233563 11.00000 - 1.50000 AFIX 0 C20 2 0.519663 0.094871 0.063232 11.00000 0.16954 0.09126 0.09910 0.00231 - 0.00458 0.04605 AFIX 13 H20 1 0.482766 0.081205 0.093523 11.00000 - 1.20000 AFIX 0 C21 2 0.561130 0.108758 0.175119 11.00000 0.30906 0.13341 0.13511 - 0.01766 - 0.05329 0.14257 AFIX 33 H21A 1 0.554976 0.126740 0.230144 11.00000 - 1.50000 H21B 1 0.597458 0.121492 0.146013 11.00000 - 1.50000 H21C 1 0.556875 0.086722 0.219131 11.00000 - 1.50000 AFIX 0 C22 2 0.530152 0.066241 - 0.026287 11.00000 0.27670 0.14122 0.14326 - 0.00184 0.01974 0.13397 AFIX 23 H22A 1 0.507045 0.060242 - 0.101600 11.00000 - 1.20000 H22B 1 0.567808 0.079000 - 0.049828 11.00000 - 1.20000 AFIX 0 C23 2 0.519183 0.028071 0.030216 11.00000 0.38416 0.11523 0.18311 0.00537 0.01287 0.13571 AFIX 23 H23A 1 0.541149 0.033792 0.107253 11.00000 - 1.20000 H23B 1 0.481065 0.014336 0.049678 11.00000 - 1.20000 AFIX 0 C24 2 0.532883 0.002222 - 0.060644 11.00000 0.55608 0.21694 0.17675 - 0.02450 0.01424 0.25719 AFIX 23 H24A 1 0.506113 - 0.007163 - 0.130234 11.00000 - 1.20000 H24B 1 0.568189 0.018173 - 0.093436 11.00000 - 1.20000 AFIX 0 C25 2 0.534456 - 0.031671 - 0.008621 11.00000 0.57148 0.34292 0.25593 - 0.11852 - 0.13854 0.36997 AFIX 13 H25 1 0.497218 - 0.050756 0.008041 11.00000 - 1.20000 AFIX 0 C26 2 0.553764 - 0.047446 - 0.116791 11.00000 0.94896 0.43807 0.28763 - 0.05966 - 0.07288 0.54138 AFIX 33 H26A 1 0.555743 - 0.070535 - 0.095160 11.00000 - 1.50000 H26B 1 0.589267 - 0.028184 - 0.137216 11.00000 - 1.50000 H26C 1 0.528678 - 0.053747 - 0.187453 11.00000 - 1.50000 AFIX 0 C27 2 0.568590 - 0.025205 0.097534 11.00000 0.91782 0.35305 0.20797 - 0.02125 - 0.14883 0.38790 AFIX 33 H27A 1 0.566489 - 0.049566 0.119414 11.00000 - 1.50000 H27B 1 0.557110 - 0.013897 0.165666 11.00000 - 1.50000 H27C 1 0.605539 - 0.007725 0.080192 11.00000 - 1.50000 AFIX 0 RESI mol 3 ! C1 O03 3 0.839860 0.545537 0.585273 11.00000 0.16718 0.09121 0.09166 0.00396 0.00002 0.07933 REM AFIX 148 H03 1 0.847917 0.560497 0.663400 11.00000 - 1.20000 REM AFIX 0 C01 2 0.831180 0.448015 0.483204 11.00000 0.12710 0.09438 0.08050 - 0.01158 - 0.03776 0.06835 AFIX 23 H01A 1 0.819225 0.432644 0.403767 11.00000 - 1.20000 H01B 1 0.806906 0.432863 0.545368 11.00000 - 1.20000 AFIX 0 C02 2 0.825514 0.485113 0.473531 11.00000 0.15591 0.10832 0.08729 - 0.01745 - 0.04405 0.08644 AFIX 23 H02A 1 0.787694 0.478476 0.453588 11.00000 - 1.20000 H02B 1 0.847308 0.499627 0.407033 11.00000 - 1.20000 AFIX 0 C03 2 0.844466 0.510226 0.596703 11.00000 0.11986 0.07644 0.07023 0.01315 0.00163 0.05425 AFIX 13 H03C 1 0.820935 0.495779 0.662256 11.00000 - 1.20000 AFIX 0 C04 2 0.902525 0.519989 0.632254 11.00000 0.09868 0.09079 0.07050 - 0.00021 0.00746 0.03923 AFIX 23 H04A 1 0.912305 0.533789 0.714429 11.00000 - 1.20000 H04B 1 0.926485 0.537242 0.573556 11.00000 - 1.20000 AFIX 0 C05 2 0.911275 0.483829 0.633438 11.00000 0.07145 0.07749 0.05749 0.00359 0.00850 0.03115 C06 2 0.936687 0.477865 0.728158 11.00000 0.06639 0.08845 0.06442 - 0.00401 - 0.00607 0.02874 AFIX 43 H06 1 0.948773 0.496608 0.795324 11.00000 - 1.20000 AFIX 0 C07 2 0.947968 0.443354 0.737545 11.00000 0.06994 0.09718 0.05514 0.00313 - 0.00219 0.03627 AFIX 23 H07A 1 0.985535 0.452610 0.767407 11.00000 - 1.20000 H07B 1 0.924589 0.426686 0.798233 11.00000 - 1.20000 AFIX 0 C08 2 0.938542 0.419800 0.615101 11.00000 0.06342 0.08275 0.05133 0.00489 0.00332 0.03285 AFIX 13 H08 1 0.969706 0.433311 0.563385 11.00000 - 1.20000 AFIX 0 C09 2 0.886749 0.415387 0.546993 11.00000 0.07914 0.07612 0.05080 - 0.00504 - 0.00739 0.03935 AFIX 13 H09 1 0.857741 0.404413 0.605988 11.00000 - 1.20000 AFIX 0 C10 2 0.889631 0.454608 0.518174 11.00000 0.09043 0.08406 0.05300 0.00103 0.00041 0.03999 C11 2 0.868991 0.385016 0.432632 11.00000 0.12004 0.08384 0.06641 - 0.01443 - 0.02944 0.05580 AFIX 23 H11A 1 0.833368 0.380522 0.400385 11.00000 - 1.20000 H11B 1 0.894570 0.395750 0.367642 11.00000 - 1.20000 AFIX 0 C12 2 0.866255 0.346687 0.461777 11.00000 0.09693 0.08883 0.07889 - 0.00347 - 0.01546 0.05306 AFIX 23 H12A 1 0.856901 0.329785 0.385409 11.00000 - 1.20000 H12B 1 0.837333 0.334353 0.518691 11.00000 - 1.20000 AFIX 0 C13 2 0.919717 0.350510 0.520143 11.00000 0.07966 0.08575 0.06951 0.00192 0.00347 0.04411 C14 2 0.933038 0.379889 0.635696 11.00000 0.05497 0.10038 0.05622 0.00727 - 0.00451 0.03684 AFIX 13 H14 1 0.901475 0.368032 0.687585 11.00000 - 1.20000 AFIX 0 C15 2 0.979004 0.376070 0.705363 11.00000 0.07804 0.10124 0.10986 - 0.00240 - 0.02156 0.04426 AFIX 23 H15A 1 1.014157 0.392853 0.673470 11.00000 - 1.20000 H15B 1 0.979769 0.382857 0.794012 11.00000 - 1.20000 AFIX 0 C16 2 0.965311 0.333254 0.680778 11.00000 0.10065 0.09545 0.12397 0.00232 - 0.03013 0.05273 AFIX 23 H16A 1 0.955729 0.320163 0.757487 11.00000 - 1.20000 H16B 1 0.996521 0.330996 0.648679 11.00000 - 1.20000 AFIX 0 C17 2 0.915631 0.314193 0.582087 11.00000 0.09358 0.08215 0.08451 - 0.00263 - 0.01328 0.04737 AFIX 13 H17 1 0.882130 0.303774 0.628249 11.00000 - 1.20000 AFIX 0 C18 2 0.965538 0.365668 0.425401 11.00000 0.12439 0.12341 0.09651 0.02219 0.04876 0.06514 AFIX 33 H18A 1 0.956112 0.346854 0.355070 11.00000 - 1.50000 H18B 1 0.999317 0.369570 0.464895 11.00000 - 1.50000 H18C 1 0.969502 0.389948 0.397686 11.00000 - 1.50000 AFIX 0 C19 2 0.928665 0.473222 0.410234 11.00000 0.17558 0.11135 0.07281 0.03118 0.04716 0.07673 AFIX 33 H19A 1 0.929856 0.497864 0.395593 11.00000 - 1.50000 H19B 1 0.915370 0.456078 0.335555 11.00000 - 1.50000 H19C 1 0.964684 0.477127 0.433424 11.00000 - 1.50000 AFIX 0 C20 2 0.915955 0.279821 0.501533 11.00000 0.13765 0.10305 0.11402 0.01245 - 0.00883 0.07303 AFIX 13 H20 1 0.950062 0.290680 0.457653 11.00000 - 1.20000 AFIX 0 C21 2 0.869918 0.262209 0.400931 11.00000 0.18727 0.12771 0.15433 - 0.04588 - 0.05900 0.09640 AFIX 33 H21A 1 0.869360 0.282630 0.355232 11.00000 - 1.50000 H21B 1 0.835680 0.248650 0.439207 11.00000 - 1.50000 H21C 1 0.875711 0.244252 0.344971 11.00000 - 1.50000 AFIX 0 C22 2 0.918360 0.249813 0.582292 11.00000 0.24909 0.08862 0.28163 - 0.02255 - 0.15074 0.08210 AFIX 23 H22A 1 0.944643 0.242985 0.543263 11.00000 - 1.20000 H22B 1 0.936359 0.264712 0.659889 11.00000 - 1.20000 AFIX 0 C23 2 0.883060 0.218527 0.615762 11.00000 0.41948 0.23128 0.46600 0.19111 - 0.29622 - 0.13564 AFIX 23 H23A 1 0.867844 0.201997 0.539236 11.00000 - 1.20000 H23B 1 0.854481 0.224275 0.646922 11.00000 - 1.20000 AFIX 0 C24 2 0.889129 0.191050 0.711846 11.00000 0.52341 0.24518 0.39812 0.04156 - 0.24438 0.16399 AFIX 23 H24A 1 0.918354 0.206611 0.773403 11.00000 - 1.20000 H24B 1 0.855565 0.178260 0.755139 11.00000 - 1.20000 AFIX 0 C25 2 0.901164 0.161437 0.646500 11.00000 0.43365 0.29059 0.20971 0.03304 - 0.05143 0.02764 AFIX 13 H25 1 0.933832 0.171454 0.597443 11.00000 - 1.20000 AFIX 0 C26 2 0.896488 0.132706 0.730838 11.00000 1.25785 0.31325 0.22767 0.04792 - 0.14662 0.42500 AFIX 33 H26A 1 0.900079 0.111785 0.686052 11.00000 - 1.50000 H26B 1 0.861489 0.122640 0.767089 11.00000 - 1.50000 H26C 1 0.924770 0.144500 0.795711 11.00000 - 1.50000 AFIX 0 C27 2 0.848306 0.141640 0.574109 11.00000 0.27875 0.34965 0.53979 0.02299 0.08212 0.09888 AFIX 33 H27A 1 0.847847 0.120909 0.519286 11.00000 - 1.50000 H27B 1 0.843585 0.160083 0.525786 11.00000 - 1.50000 H27C 1 0.819183 0.131082 0.630274 11.00000 - 1.50000 AFIX 0 RESI mol 4 ! D1 O03 3 0.841766 0.555230 0.090289 11.00000 0.18899 0.08052 0.09537 0.01244 0.00584 0.07087 REM AFIX 148 H03 1 0.857812 0.571597 0.179872 11.00000 - 1.20000 REM AFIX 0 C01 2 0.772963 0.445844 0.094406 11.00000 0.09034 0.08249 0.07838 0.01664 0.02319 0.04102 AFIX 23 H01A 1 0.778672 0.443724 0.182324 11.00000 - 1.20000 H01B 1 0.735886 0.426746 0.069221 11.00000 - 1.20000 AFIX 0 C02 2 0.778937 0.486825 0.077461 11.00000 0.11834 0.09666 0.08862 0.01790 0.03105 0.06700 AFIX 23 H02A 1 0.769537 0.488427 - 0.008614 11.00000 - 1.20000 H02B 1 0.753917 0.491495 0.130039 11.00000 - 1.20000 AFIX 0 C03 2 0.835957 0.517256 0.110869 11.00000 0.14135 0.08216 0.06756 0.00746 - 0.00361 0.04905 AFIX 13 H03C 1 0.844273 0.516503 0.199351 11.00000 - 1.20000 AFIX 0 C04 2 0.876302 0.509897 0.033599 11.00000 0.09919 0.06706 0.10737 0.00828 - 0.00165 0.03049 AFIX 23 H04A 1 0.913164 0.528647 0.061823 11.00000 - 1.20000 H04B 1 0.871064 0.513618 - 0.053103 11.00000 - 1.20000 AFIX 0 C05 2 0.869307 0.468548 0.043847 11.00000 0.07694 0.07129 0.05537 0.00828 - 0.00137 0.02782 C06 2 0.911961 0.462458 0.070411 11.00000 0.07102 0.08818 0.06898 0.01066 0.00105 0.02228 AFIX 43 H06 1 0.945204 0.484478 0.088888 11.00000 - 1.20000 AFIX 0 C07 2 0.911835 0.423865 0.073541 11.00000 0.06054 0.08811 0.06877 0.00581 0.00426 0.03025 AFIX 23 H07A 1 0.917763 0.419447 0.159080 11.00000 - 1.20000 H07B 1 0.941557 0.424056 0.025963 11.00000 - 1.20000 AFIX 0 C08 2 0.857933 0.390753 0.019486 11.00000 0.05986 0.08244 0.06034 0.00548 0.00360 0.03148 AFIX 13 H08 1 0.858091 0.390546 - 0.071727 11.00000 - 1.20000 AFIX 0 C09 2 0.809548 0.397447 0.062981 11.00000 0.05248 0.07371 0.05666 0.01080 0.00575 0.02542 AFIX 13 H09 1 0.813222 0.400571 0.154345 11.00000 - 1.20000 AFIX 0 C10 2 0.812291 0.435802 0.020710 11.00000 0.07518 0.07750 0.04424 0.00747 0.00706 0.03257 C11 2 0.754813 0.362238 0.030083 11.00000 0.05542 0.07693 0.11143 0.01755 0.00607 0.03092 AFIX 23 H11A 1 0.746901 0.360699 - 0.058921 11.00000 - 1.20000 H11B 1 0.726809 0.366253 0.072641 11.00000 - 1.20000 AFIX 0 C12 2 0.751030 0.322256 0.064297 11.00000 0.06111 0.07926 0.11116 0.01982 0.02076 0.03703 AFIX 23 H12A 1 0.752868 0.321768 0.154331 11.00000 - 1.20000 H12B 1 0.716287 0.301200 0.032419 11.00000 - 1.20000 AFIX 0 C13 2 0.797922 0.316041 0.008514 11.00000 0.05978 0.08249 0.05877 0.01492 0.01155 0.03740 C14 2 0.851905 0.351770 0.056436 11.00000 0.05192 0.08121 0.07008 0.00265 0.00531 0.03476 AFIX 13 H14 1 0.851181 0.352959 0.147688 11.00000 - 1.20000 AFIX 0 C15 2 0.897023 0.340135 0.023746 11.00000 0.07268 0.09826 0.11669 0.01453 0.01370 0.04763 AFIX 23 H15A 1 0.908224 0.345823 - 0.060819 11.00000 - 1.20000 H15B 1 0.928647 0.353479 0.081181 11.00000 - 1.20000 AFIX 0 C16 2 0.869001 0.296433 0.037447 11.00000 0.07934 0.12541 0.10960 0.00179 - 0.00031 0.06417 AFIX 23 H16A 1 0.886124 0.290626 0.107187 11.00000 - 1.20000 H16B 1 0.872901 0.282805 - 0.037540 11.00000 - 1.20000 AFIX 0 C17 2 0.807363 0.282164 0.059695 11.00000 0.07976 0.08049 0.07414 0.01573 0.01495 0.04514 AFIX 13 H17 1 0.803605 0.283311 0.150169 11.00000 - 1.20000 AFIX 0 C18 2 0.792069 0.311017 - 0.136357 11.00000 0.10308 0.09823 0.06478 - 0.00269 - 0.00514 0.05107 AFIX 33 H18A 1 0.821755 0.307250 - 0.168508 11.00000 - 1.50000 H18B 1 0.792719 0.333959 - 0.167770 11.00000 - 1.50000 H18C 1 0.758118 0.288739 - 0.162290 11.00000 - 1.50000 AFIX 0 C19 2 0.795337 0.431048 - 0.120470 11.00000 0.09942 0.09181 0.06015 0.00849 - 0.00854 0.04729 AFIX 33 H19A 1 0.758991 0.410148 - 0.135113 11.00000 - 1.50000 H19B 1 0.820153 0.425203 - 0.168354 11.00000 - 1.50000 H19C 1 0.796404 0.454857 - 0.145064 11.00000 - 1.50000 AFIX 0 C20 2 0.771574 0.240064 0.009318 11.00000 0.09678 0.09951 0.08722 0.00503 0.00800 0.05452 AFIX 13 H20 1 0.777156 0.237648 - 0.079981 11.00000 - 1.20000 AFIX 0 C21 2 0.710919 0.227309 0.026865 11.00000 0.09474 0.08984 0.09777 0.00096 0.00067 0.04122 AFIX 33 H21A 1 0.689879 0.200650 - 0.005321 11.00000 - 1.50000 H21B 1 0.699848 0.243627 - 0.017163 11.00000 - 1.50000 H21C 1 0.704993 0.229652 0.114083 11.00000 - 1.50000 AFIX 0 C22 2 0.790291 0.213568 0.078077 11.00000 0.13018 0.09543 0.12384 0.01024 0.00467 0.07058 AFIX 23 H22A 1 0.828797 0.222348 0.065655 11.00000 - 1.20000 H22B 1 0.786122 0.216789 0.166841 11.00000 - 1.20000 AFIX 0 C23 2 0.759139 0.170326 0.035399 11.00000 0.18465 0.12155 0.21023 0.00186 - 0.00347 0.09805 AFIX 23 H23A 1 0.763954 0.166623 - 0.052771 11.00000 - 1.20000 H23B 1 0.720499 0.161222 0.046875 11.00000 - 1.20000 AFIX 0 C24 2 0.779721 0.146005 0.110621 11.00000 0.21893 0.16749 0.23547 - 0.00104 - 0.02759 0.14119 AFIX 23 H24A 1 0.812995 0.147699 0.076238 11.00000 - 1.20000 H24B 1 0.788001 0.156680 0.196795 11.00000 - 1.20000 AFIX 0 C25 2 0.736048 0.102713 0.105507 11.00000 0.57972 0.17466 0.41516 - 0.08565 - 0.26132 0.24774 AFIX 13 H25 1 0.701505 0.098357 0.141776 11.00000 - 1.20000 AFIX 0 C26 2 0.731107 0.087751 - 0.015036 11.00000 0.67145 0.13999 0.50653 - 0.08926 - 0.28455 0.15658 AFIX 33 H26A 1 0.704664 0.060713 - 0.021561 11.00000 - 1.50000 H26B 1 0.765746 0.090167 - 0.039904 11.00000 - 1.50000 H26C 1 0.719434 0.101849 - 0.068436 11.00000 - 1.50000 AFIX 0 C27 2 0.765859 0.083485 0.169357 11.00000 0.42771 0.35694 0.59436 0.15310 - 0.06012 0.21797 AFIX 33 H27A 1 0.771819 0.091916 0.256608 11.00000 - 1.50000 H27B 1 0.800354 0.090716 0.132544 11.00000 - 1.50000 H27C 1 0.744278 0.055648 0.159346 11.00000 - 1.50000 AFIX 0 RESI mol 5 ! A2 O03 3 0.135384 0.418326 0.539699 11.00000 0.17105 0.09666 0.11108 0.01013 0.00705 0.08303 REM AFIX 148 H03 1 0.165441 0.431798 0.610468 11.00000 - 1.20000 REM AFIX 0 C01 2 0.174705 0.340305 0.416552 11.00000 0.09554 0.09969 0.09596 0.01591 0.00433 0.05157 AFIX 23 H01A 1 0.143785 0.325569 0.358188 11.00000 - 1.20000 H01B 1 0.207298 0.342960 0.376042 11.00000 - 1.20000 AFIX 0 C02 2 0.179227 0.381122 0.446162 11.00000 0.09918 0.11196 0.10131 0.02127 0.00797 0.05053 AFIX 23 H02A 1 0.212384 0.396882 0.497035 11.00000 - 1.20000 H02B 1 0.182046 0.393466 0.368816 11.00000 - 1.20000 AFIX 0 C03 2 0.132342 0.380209 0.512207 11.00000 0.11577 0.10891 0.08631 0.00267 0.00075 0.05881 AFIX 13 H03C 1 0.099304 0.364486 0.459128 11.00000 - 1.20000 AFIX 0 C04 2 0.127022 0.359996 0.633729 11.00000 0.12946 0.11915 0.09618 0.02955 0.03182 0.07933 AFIX 23 H04A 1 0.094498 0.357390 0.674464 11.00000 - 1.20000 H04B 1 0.158394 0.375645 0.689992 11.00000 - 1.20000 AFIX 0 C05 2 0.123474 0.319206 0.603884 11.00000 0.07945 0.08366 0.10186 0.01580 0.00424 0.03814 C06 2 0.082099 0.287847 0.641960 11.00000 0.10954 0.08809 0.18034 0.03801 0.03886 0.05318 AFIX 43 H06 1 0.053737 0.290984 0.677850 11.00000 - 1.20000 AFIX 0 C07 2 0.077647 0.247541 0.631377 11.00000 0.12173 0.11086 0.16291 0.02309 0.05383 0.06034 AFIX 23 H07A 1 0.048834 0.231255 0.569835 11.00000 - 1.20000 H07B 1 0.067966 0.236195 0.710956 11.00000 - 1.20000 AFIX 0 C08 2 0.132224 0.248288 0.592687 11.00000 0.10401 0.09828 0.11356 0.00375 0.01047 0.06031 AFIX 13 H08 1 0.158856 0.257694 0.663809 11.00000 - 1.20000 AFIX 0 C09 2 0.153661 0.274764 0.487228 11.00000 0.07367 0.08936 0.10207 0.02254 0.00226 0.03500 AFIX 13 H09 1 0.123145 0.265933 0.425261 11.00000 - 1.20000 AFIX 0 C10 2 0.167880 0.317731 0.529613 11.00000 0.08212 0.08195 0.07963 0.00075 - 0.01121 0.04192 C11 2 0.199079 0.271366 0.420222 11.00000 0.10578 0.10595 0.13985 - 0.00286 0.02409 0.05499 AFIX 23 H11A 1 0.232499 0.284619 0.472152 11.00000 - 1.20000 H11B 1 0.204727 0.284515 0.343722 11.00000 - 1.20000 AFIX 0 C12 2 0.187746 0.228868 0.388057 11.00000 0.12199 0.12680 0.12394 0.02814 0.02017 0.06831 AFIX 23 H12A 1 0.159800 0.217634 0.320976 11.00000 - 1.20000 H12B 1 0.220698 0.228992 0.357179 11.00000 - 1.20000 AFIX 0 C13 2 0.169871 0.203369 0.493209 11.00000 0.09693 0.08988 0.12631 - 0.00861 - 0.00373 0.05057 C14 2 0.120349 0.205548 0.542942 11.00000 0.13235 0.09764 0.12793 0.02441 0.02392 0.05166 AFIX 13 H14 1 0.093450 0.197686 0.472738 11.00000 - 1.20000 AFIX 0 C15 2 0.096307 0.174877 0.635867 11.00000 0.18577 0.14530 0.22905 0.06129 0.06710 0.11082 AFIX 23 H15A 1 0.057521 0.166375 0.642548 11.00000 - 1.20000 H15B 1 0.114549 0.184424 0.717760 11.00000 - 1.20000 AFIX 0 C16 2 0.107605 0.140891 0.575917 11.00000 0.19539 0.07370 0.26771 0.00995 0.04208 0.04801 AFIX 23 H16A 1 0.126039 0.132711 0.636335 11.00000 - 1.20000 H16B 1 0.073740 0.118538 0.546097 11.00000 - 1.20000 AFIX 0 C17 2 0.144973 0.159025 0.464617 11.00000 0.17050 0.11387 0.14603 0.01447 0.02329 0.08112 AFIX 13 H17 1 0.120695 0.152538 0.389943 11.00000 - 1.20000 AFIX 0 C18 2 0.214767 0.215473 0.594486 11.00000 0.14710 0.15794 0.15586 0.00061 - 0.03018 0.09503 AFIX 33 H18A 1 0.201621 0.198441 0.660916 11.00000 - 1.50000 H18B 1 0.225423 0.241834 0.626334 11.00000 - 1.50000 H18C 1 0.245659 0.213801 0.560280 11.00000 - 1.50000 AFIX 0 C19 2 0.220206 0.336648 0.616335 11.00000 0.11599 0.11384 0.13231 - 0.01144 - 0.05308 0.06021 AFIX 33 H19A 1 0.250130 0.336375 0.572538 11.00000 - 1.50000 H19B 1 0.214553 0.322197 0.688902 11.00000 - 1.50000 H19C 1 0.228386 0.363103 0.641347 11.00000 - 1.50000 AFIX 0 C20 2 0.180607 0.138189 0.442921 11.00000 0.20520 0.14080 0.24494 0.02191 0.04572 0.12136 AFIX 13 H20 1 0.203956 0.142016 0.517453 11.00000 - 1.20000 AFIX 0 C21 2 0.216445 0.156563 0.328773 11.00000 0.22482 0.15601 0.28880 0.01891 0.07535 0.12480 AFIX 33 H21A 1 0.239219 0.144208 0.311762 11.00000 - 1.50000 H21B 1 0.238905 0.184012 0.348446 11.00000 - 1.50000 H21C 1 0.193020 0.152648 0.256652 11.00000 - 1.50000 AFIX 0 C22 2 0.143821 0.093620 0.407170 11.00000 0.28355 0.11173 0.36761 - 0.00033 0.03113 0.13292 AFIX 23 H22A 1 0.115217 0.083245 0.466045 11.00000 - 1.20000 H22B 1 0.126634 0.090163 0.324792 11.00000 - 1.20000 AFIX 0 C23 2 0.177856 0.070553 0.407823 11.00000 0.34377 0.16103 0.39975 0.00498 0.02073 0.18268 AFIX 23 H23A 1 0.205379 0.079804 0.346081 11.00000 - 1.20000 H23B 1 0.196125 0.074476 0.489144 11.00000 - 1.20000 AFIX 0 C24 2 0.138689 0.026749 0.377311 11.00000 0.42112 0.16550 0.48396 0.05504 0.15508 0.18390 AFIX 23 H24A 1 0.114727 0.016823 0.445635 11.00000 - 1.20000 H24B 1 0.116244 0.023552 0.302868 11.00000 - 1.20000 AFIX 0 C25 2 0.170485 0.003378 0.356441 11.00000 0.48581 0.17364 0.69631 - 0.01736 - 0.04062 0.22618 AFIX 13 H25 1 0.191413 0.010784 0.281222 11.00000 - 1.20000 AFIX 0 C26 2 0.206386 0.008246 0.464344 11.00000 1.02265 0.46710 0.69435 - 0.13369 - 0.23354 0.56936 AFIX 33 H26A 1 0.233987 0.034922 0.475617 11.00000 - 1.50000 H26B 1 0.223366 - 0.008445 0.450940 11.00000 - 1.50000 H26C 1 0.185435 0.001465 0.537498 11.00000 - 1.50000 AFIX 0 C27 2 0.125599 - 0.037863 0.337886 11.00000 0.54564 0.14946 1.08889 0.07357 0.29152 0.19086 AFIX 33 H27A 1 0.098301 - 0.039059 0.278781 11.00000 - 1.50000 H27B 1 0.109421 - 0.046141 0.416070 11.00000 - 1.50000 H27C 1 0.140430 - 0.054709 0.306967 11.00000 - 1.50000 AFIX 0 RESI mol 6 ! B2 O03 3 0.118725 0.410501 0.049342 11.00000 0.14766 0.08004 0.10763 0.00802 0.00982 0.05936 REM AFIX 148 H03 1 0.130946 0.430054 0.119292 11.00000 - 1.20000 REM AFIX 0 C01 2 0.031893 0.314065 0.184490 11.00000 0.10499 0.10628 0.09687 0.00833 0.02676 0.05539 AFIX 23 H01A 1 - 0.004794 0.303284 0.214307 11.00000 - 1.20000 H01B 1 0.056357 0.316153 0.253637 11.00000 - 1.20000 AFIX 0 C02 2 0.047967 0.355629 0.142480 11.00000 0.10679 0.11542 0.09600 0.00565 0.01546 0.05785 AFIX 23 H02A 1 0.020861 0.354246 0.081047 11.00000 - 1.20000 H02B 1 0.048502 0.372493 0.213718 11.00000 - 1.20000 AFIX 0 C03 2 0.103200 0.372698 0.087212 11.00000 0.09581 0.09922 0.08865 0.00037 - 0.00074 0.05878 AFIX 13 H03C 1 0.130349 0.373934 0.149651 11.00000 - 1.20000 AFIX 0 C04 2 0.101704 0.346527 - 0.024818 11.00000 0.09795 0.10729 0.09448 0.00434 0.00979 0.05637 AFIX 23 H04A 1 0.137555 0.356938 - 0.059105 11.00000 - 1.20000 H04B 1 0.076168 0.346200 - 0.088575 11.00000 - 1.20000 AFIX 0 C05 2 0.084814 0.305292 0.009392 11.00000 0.07312 0.08262 0.08463 - 0.00039 0.00156 0.03935 C06 2 0.115548 0.287596 - 0.024374 11.00000 0.09071 0.09623 0.12661 0.01696 0.01956 0.05109 AFIX 43 H06 1 0.146344 0.301648 - 0.068614 11.00000 - 1.20000 AFIX 0 C07 2 0.103690 0.246383 0.004381 11.00000 0.10133 0.10110 0.16082 0.00969 0.02374 0.06069 AFIX 23 H07A 1 0.130253 0.247813 0.067400 11.00000 - 1.20000 H07B 1 0.107516 0.232644 - 0.070421 11.00000 - 1.20000 AFIX 0 C08 2 0.045688 0.223256 0.051344 11.00000 0.08669 0.09986 0.09833 0.02265 0.01179 0.04413 AFIX 13 H08 1 0.019480 0.213895 - 0.020589 11.00000 - 1.20000 AFIX 0 C09 2 0.032064 0.249770 0.139279 11.00000 0.08274 0.10172 0.08402 0.00906 0.00165 0.04144 AFIX 13 H09 1 0.061067 0.260274 0.205441 11.00000 - 1.20000 AFIX 0 C10 2 0.034071 0.285360 0.078368 11.00000 0.06645 0.09148 0.08047 - 0.00220 - 0.00257 0.03721 C11 2 - 0.021304 0.225800 0.204509 11.00000 0.12678 0.11001 0.13704 0.02327 0.03948 0.05732 AFIX 23 H11A 1 - 0.026044 0.242595 0.268795 11.00000 - 1.20000 H11B 1 - 0.051810 0.216901 0.143932 11.00000 - 1.20000 AFIX 0 C12 2 - 0.022422 0.190264 0.264004 11.00000 0.15521 0.10975 0.14969 0.03845 0.03763 0.05715 AFIX 23 H12A 1 - 0.057735 0.175597 0.298650 11.00000 - 1.20000 H12B 1 0.005134 0.199181 0.331869 11.00000 - 1.20000 AFIX 0 C13 2 - 0.011838 0.163385 0.168853 11.00000 0.11983 0.10050 0.10445 0.01205 - 0.00496 0.04834 C14 2 0.042373 0.188413 0.114723 11.00000 0.10145 0.09211 0.11985 0.00767 - 0.01409 0.04778 AFIX 13 H14 1 0.068994 0.199104 0.185824 11.00000 - 1.20000 AFIX 0 C15 2 0.058098 0.160337 0.036533 11.00000 0.20245 0.09502 0.20616 0.03604 0.02900 0.08660 AFIX 23 H15A 1 0.097343 0.170651 0.032604 11.00000 - 1.20000 H15B 1 0.041467 0.154269 - 0.047336 11.00000 - 1.20000 AFIX 0 C16 2 0.032864 0.124122 0.117126 11.00000 0.17722 0.14377 0.20795 0.00996 - 0.00821 0.08849 AFIX 23 H16A 1 0.009662 0.100995 0.063736 11.00000 - 1.20000 H16B 1 0.061961 0.119996 0.154091 11.00000 - 1.20000 AFIX 0 C17 2 - 0.000843 0.130223 0.221109 11.00000 0.17941 0.10941 0.15338 0.04432 - 0.01345 0.05032 AFIX 13 H17 1 0.023991 0.141988 0.294968 11.00000 - 1.20000 AFIX 0 C18 2 - 0.058433 0.145083 0.065354 11.00000 0.12525 0.13323 0.18024 - 0.00769 - 0.03800 0.04094 AFIX 33 H18A 1 - 0.092230 0.129114 0.102151 11.00000 - 1.50000 H18B 1 - 0.050222 0.129351 0.005137 11.00000 - 1.50000 H18C 1 - 0.061616 0.165485 0.024872 11.00000 - 1.50000 AFIX 0 C19 2 - 0.015747 0.272571 - 0.016317 11.00000 0.07076 0.11983 0.13217 - 0.00479 - 0.01884 0.04537 AFIX 33 H19A 1 - 0.049016 0.259577 0.026092 11.00000 - 1.50000 H19B 1 - 0.014192 0.255106 - 0.081789 11.00000 - 1.50000 H19C 1 - 0.014641 0.295173 - 0.051429 11.00000 - 1.50000 AFIX 0 C20 2 - 0.048430 0.091832 0.259374 11.00000 0.21060 0.10756 0.25006 0.05856 0.02451 0.05876 AFIX 13 H20 1 - 0.073291 0.078995 0.186142 11.00000 - 1.20000 AFIX 0 C21 2 - 0.079442 0.102179 0.359069 11.00000 0.36043 0.21827 0.37317 0.14931 0.19458 0.13167 AFIX 33 H21A 1 - 0.090161 0.120710 0.329080 11.00000 - 1.50000 H21B 1 - 0.056336 0.113322 0.433429 11.00000 - 1.50000 H21C 1 - 0.111344 0.079017 0.377438 11.00000 - 1.50000 AFIX 0 C22 2 - 0.026413 0.064936 0.301215 11.00000 0.39237 0.14488 0.35266 0.07979 0.00659 0.14425 AFIX 23 H22A 1 - 0.005922 0.076056 0.380061 11.00000 - 1.20000 H22B 1 - 0.000952 0.064370 0.240826 11.00000 - 1.20000 AFIX 0 C23 2 - 0.068470 0.022873 0.317786 11.00000 0.37020 0.17815 0.44401 0.16095 0.03515 0.11036 AFIX 23 H23A 1 - 0.091343 0.011563 0.242007 11.00000 - 1.20000 H23B 1 - 0.091625 0.022293 0.385487 11.00000 - 1.20000 AFIX 0 C24 2 - 0.037045 - 0.001080 0.347923 11.00000 0.43500 0.22724 0.64148 0.21406 0.04492 0.16654 AFIX 23 H24A 1 - 0.007343 0.005129 0.292151 11.00000 - 1.20000 H24B 1 - 0.021548 0.006130 0.432820 11.00000 - 1.20000 AFIX 0 C25 2 - 0.074497 - 0.043700 0.333150 11.00000 1.07023 0.26491 0.69332 0.17579 0.32989 0.24374 AFIX 13 H25 1 - 0.108990 - 0.052251 0.284773 11.00000 - 1.20000 AFIX 0 C26 2 - 0.037887 - 0.061011 0.292482 11.00000 1.67232 0.81543 0.55656 - 0.26651 - 0.28073 0.86266 AFIX 33 H26A 1 - 0.055137 - 0.088358 0.305180 11.00000 - 1.50000 H26B 1 - 0.003879 - 0.048211 0.340626 11.00000 - 1.50000 H26C 1 - 0.031218 - 0.057542 0.205614 11.00000 - 1.50000 AFIX 0 C27 2 - 0.076105 - 0.040599 0.477129 11.00000 0.80835 0.57495 0.67262 0.24317 0.15737 0.23159 AFIX 33 H27A 1 - 0.095476 - 0.066257 0.505799 11.00000 - 1.50000 H27B 1 - 0.094327 - 0.025389 0.501670 11.00000 - 1.50000 H27C 1 - 0.039511 - 0.028228 0.513222 11.00000 - 1.50000 AFIX 0 RESI mol 7 ! C2 O03 3 0.340499 0.554357 0.631925 11.00000 0.14533 0.08666 0.08957 0.00367 - 0.00532 0.06398 REM AFIX 148 H03 1 0.345488 0.567604 0.712480 11.00000 - 1.20000 REM AFIX 0 C01 2 0.328835 0.457546 0.514726 11.00000 0.09366 0.09269 0.08270 0.00139 - 0.01528 0.05172 AFIX 23 H01A 1 0.314491 0.443069 0.434524 11.00000 - 1.20000 H01B 1 0.306471 0.441685 0.578247 11.00000 - 1.20000 AFIX 0 C02 2 0.323120 0.494781 0.516658 11.00000 0.13051 0.10681 0.09551 - 0.01141 - 0.03744 0.07517 AFIX 23 H02A 1 0.342785 0.509936 0.448939 11.00000 - 1.20000 H02B 1 0.284925 0.488307 0.503884 11.00000 - 1.20000 AFIX 0 C03 2 0.345064 0.518721 0.638461 11.00000 0.10904 0.09387 0.07799 0.01790 0.01663 0.05895 AFIX 13 H03C 1 0.322801 0.504139 0.705474 11.00000 - 1.20000 AFIX 0 C04 2 0.403297 0.526810 0.664684 11.00000 0.09502 0.09346 0.06289 0.00260 0.00257 0.03468 AFIX 23 H04A 1 0.426221 0.544230 0.604990 11.00000 - 1.20000 H04B 1 0.415412 0.540027 0.747323 11.00000 - 1.20000 AFIX 0 C05 2 0.410587 0.490686 0.657641 11.00000 0.06643 0.07544 0.05483 - 0.00532 0.00062 0.02225 C06 2 0.436498 0.483002 0.745359 11.00000 0.07114 0.09793 0.07003 - 0.00662 - 0.00974 0.03711 AFIX 43 H06 1 0.448919 0.500573 0.815580 11.00000 - 1.20000 AFIX 0 C07 2 0.448423 0.448901 0.745215 11.00000 0.06821 0.09039 0.05268 - 0.00545 - 0.01541 0.02648 AFIX 23 H07A 1 0.425588 0.431064 0.804080 11.00000 - 1.20000 H07B 1 0.486185 0.458043 0.773287 11.00000 - 1.20000 AFIX 0 C08 2 0.438459 0.426600 0.615161 11.00000 0.06318 0.09320 0.06078 0.00546 - 0.00574 0.03141 AFIX 13 H08 1 0.468784 0.441237 0.562563 11.00000 - 1.20000 AFIX 0 C09 2 0.384782 0.423083 0.555801 11.00000 0.06769 0.08659 0.04296 - 0.00081 - 0.00744 0.03509 AFIX 13 H09 1 0.356472 0.410650 0.615357 11.00000 - 1.20000 AFIX 0 C10 2 0.387368 0.463401 0.536738 11.00000 0.08142 0.08457 0.04646 0.01173 0.01277 0.03766 C11 2 0.367241 0.395815 0.436139 11.00000 0.10402 0.11221 0.06367 - 0.00680 - 0.01877 0.06790 AFIX 23 H11A 1 0.331954 0.392424 0.405384 11.00000 - 1.20000 H11B 1 0.393269 0.407916 0.373045 11.00000 - 1.20000 AFIX 0 C12 2 0.363416 0.355874 0.455186 11.00000 0.08793 0.10153 0.08152 - 0.00944 - 0.02333 0.05308 AFIX 23 H12A 1 0.352724 0.340121 0.376341 11.00000 - 1.20000 H12B 1 0.335410 0.342845 0.513488 11.00000 - 1.20000 AFIX 0 C13 2 0.418335 0.359015 0.505764 11.00000 0.07212 0.09420 0.06222 0.00230 0.00063 0.04187 C14 2 0.433471 0.386149 0.626660 11.00000 0.06051 0.08839 0.06342 0.01462 - 0.00283 0.03544 AFIX 13 H14 1 0.402919 0.373349 0.680629 11.00000 - 1.20000 AFIX 0 C15 2 0.481455 0.382121 0.687640 11.00000 0.07595 0.11441 0.08772 - 0.00042 - 0.01825 0.04551 AFIX 23 H15A 1 0.484338 0.388164 0.777210 11.00000 - 1.20000 H15B 1 0.515747 0.398956 0.652310 11.00000 - 1.20000 AFIX 0 C16 2 0.465365 0.338502 0.655087 11.00000 0.10589 0.12191 0.09195 - 0.00590 - 0.02782 0.07488 AFIX 23 H16A 1 0.455621 0.324354 0.729746 11.00000 - 1.20000 H16B 1 0.495797 0.335879 0.619773 11.00000 - 1.20000 AFIX 0 C17 2 0.415914 0.321784 0.559079 11.00000 0.07371 0.08621 0.05954 0.00607 - 0.00156 0.04028 AFIX 13 H17 1 0.383071 0.310764 0.607391 11.00000 - 1.20000 AFIX 0 C18 2 0.463517 0.374677 0.410693 11.00000 0.11019 0.11474 0.08938 0.02038 0.02232 0.06439 AFIX 33 H18A 1 0.464379 0.397465 0.377539 11.00000 - 1.50000 H18B 1 0.456033 0.354971 0.343982 11.00000 - 1.50000 H18C 1 0.498203 0.381323 0.451508 11.00000 - 1.50000 AFIX 0 C19 2 0.423794 0.483899 0.428597 11.00000 0.17076 0.12676 0.06715 0.03947 0.04914 0.07723 AFIX 33 H19A 1 0.459989 0.487039 0.444674 11.00000 - 1.50000 H19B 1 0.425219 0.509044 0.422675 11.00000 - 1.50000 H19C 1 0.408702 0.468292 0.351557 11.00000 - 1.50000 AFIX 0 C20 2 0.414004 0.288371 0.472933 11.00000 0.10913 0.10753 0.06879 0.00362 - 0.00060 0.06611 AFIX 13 H20 1 0.449072 0.297251 0.433425 11.00000 - 1.20000 AFIX 0 C21 2 0.368455 0.274692 0.370487 11.00000 0.16516 0.14262 0.11022 - 0.03452 - 0.03946 0.09233 AFIX 33 H21A 1 0.373330 0.296291 0.323379 11.00000 - 1.50000 H21B 1 0.333704 0.264681 0.407880 11.00000 - 1.50000 H21C 1 0.369796 0.254535 0.316026 11.00000 - 1.50000 AFIX 0 C22 2 0.405096 0.253702 0.549334 11.00000 0.15022 0.10952 0.09898 - 0.01896 - 0.02591 0.08055 AFIX 23 H22A 1 0.432110 0.263156 0.618437 11.00000 - 1.20000 H22B 1 0.369457 0.244090 0.584418 11.00000 - 1.20000 AFIX 0 C23 2 0.408396 0.220049 0.478965 11.00000 0.15629 0.11987 0.12160 0.01878 0.01142 0.06867 AFIX 23 H23A 1 0.445878 0.228282 0.457067 11.00000 - 1.20000 H23B 1 0.386245 0.213463 0.401865 11.00000 - 1.20000 AFIX 0 C24 2 0.389804 0.183903 0.549751 11.00000 0.23577 0.13388 0.14723 0.01922 - 0.00699 0.09478 AFIX 23 H24A 1 0.352623 0.175786 0.573873 11.00000 - 1.20000 H24B 1 0.412791 0.189891 0.625261 11.00000 - 1.20000 AFIX 0 C25 2 0.392471 0.149603 0.468912 11.00000 0.23588 0.14345 0.23696 0.02233 0.02644 0.13113 AFIX 13 H25 1 0.429287 0.155615 0.443401 11.00000 - 1.20000 AFIX 0 REM PART 1 C26 2 0.367223 0.114406 0.544804 11.00000 0.62405 0.17770 0.43425 - 0.02868 - 0.00201 0.10426 AFIX 33 H26A 1 0.383519 0.121273 0.628006 11.00000 - 1.50000 H26B 1 0.373450 0.093739 0.506728 11.00000 - 1.50000 H26C 1 0.328671 0.105862 0.547852 11.00000 - 1.50000 AFIX 0 PART 1 C27 2 0.349718 0.132798 0.363044 21.00000 0.24814 0.17668 0.19395 - 0.08058 - 0.03838 0.08949 AFIX 33 H27A 1 0.320904 0.139613 0.379662 21.00000 - 1.50000 H27B 1 0.335102 0.104907 0.355370 21.00000 - 1.50000 H27C 1 0.365935 0.143176 0.286713 21.00000 - 1.50000 AFIX 0 PART 2 C27' 2 0.451832 0.154354 0.487264 - 21.00000 0.19214 0.34503 0.16806 - 0.07337 - 0.03556 0.20046 AFIX 33 H27D 1 0.455848 0.145645 0.566767 - 21.00000 - 1.50000 H27E 1 0.477734 0.181312 0.484148 - 21.00000 - 1.50000 H27F 1 0.458236 0.139012 0.422104 - 21.00000 - 1.50000 AFIX 0 REM C27' 2 0.339158 0.128637 0.395369 - 21.00000 0.37389 1.14 REM 1.74336 - 1.00000 - 0.48445 0.22054 REM AFIX 33 REM H27D 1 0.331634 0.147739 0.358021 - 21.00000 - 1.50000 REM H27E 1 0.309497 0.113295 0.445588 - 21.00000 - 1.50000 REM H27F 1 0.343267 0.111939 0.331042 - 21.00000 - 1.50000 REM AFIX 0 PART 0 RESI mol 8 ! D2 O03 3 0.327668 0.543711 0.128650 11.00000 0.16500 0.08548 0.09591 0.00319 0.01182 0.06829 REM AFIX 148 H03 1 0.323063 0.554998 0.204524 11.00000 - 1.20000 REM AFIX 0 C01 2 0.268160 0.433819 0.108246 11.00000 0.10002 0.08024 0.09767 0.00963 0.02432 0.04329 AFIX 23 H01A 1 0.274679 0.431393 0.195479 11.00000 - 1.20000 H01B 1 0.232109 0.413267 0.082072 11.00000 - 1.20000 AFIX 0 C02 2 0.269114 0.473882 0.095241 11.00000 0.09078 0.08450 0.13022 0.00894 0.02403 0.04015 AFIX 23 H02A 1 0.261219 0.476325 0.008879 11.00000 - 1.20000 H02B 1 0.241454 0.475904 0.145461 11.00000 - 1.20000 AFIX 0 C03 2 0.325253 0.506275 0.138589 11.00000 0.11423 0.10649 0.06460 0.00731 0.01299 0.05144 AFIX 13 H03C 1 0.332641 0.503525 0.225955 11.00000 - 1.20000 AFIX 0 C04 2 0.368145 0.502523 0.059220 11.00000 0.10060 0.08294 0.08457 0.00696 0.00632 0.03684 AFIX 23 H04A 1 0.362656 0.507385 - 0.026064 11.00000 - 1.20000 H04B 1 0.404052 0.522283 0.089954 11.00000 - 1.20000 AFIX 0 C05 2 0.366239 0.462653 0.060197 11.00000 0.08391 0.08504 0.04909 0.00856 0.00692 0.03266 C06 2 0.410983 0.458988 0.083198 11.00000 0.06951 0.09077 0.07271 - 0.00286 - 0.00261 0.02360 AFIX 43 H06 1 0.443026 0.481843 0.103178 11.00000 - 1.20000 AFIX 0 C07 2 0.414753 0.421544 0.080022 11.00000 0.06627 0.12347 0.07168 0.01241 0.00077 0.04114 AFIX 23 H07A 1 0.420367 0.416127 0.164527 11.00000 - 1.20000 H07B 1 0.446033 0.424238 0.033623 11.00000 - 1.20000 AFIX 0 C08 2 0.363181 0.387287 0.019516 11.00000 0.06528 0.09296 0.06877 0.01541 0.00652 0.03998 AFIX 13 H08 1 0.363460 0.389230 - 0.070983 11.00000 - 1.20000 AFIX 0 C09 2 0.312120 0.390043 0.068701 11.00000 0.06245 0.08297 0.06006 0.00714 0.00902 0.03295 AFIX 13 H09 1 0.316828 0.392764 0.159933 11.00000 - 1.20000 AFIX 0 C10 2 0.310949 0.427906 0.030783 11.00000 0.06385 0.08637 0.05142 0.00547 0.00637 0.03371 C11 2 0.259489 0.352781 0.036872 11.00000 0.06204 0.07815 0.10622 0.00298 0.00579 0.03276 AFIX 23 H11A 1 0.248957 0.352217 - 0.050056 11.00000 - 1.20000 H11B 1 0.231082 0.353870 0.086589 11.00000 - 1.20000 AFIX 0 C12 2 0.261381 0.314531 0.057271 11.00000 0.07382 0.09488 0.10567 0.01772 0.01507 0.04314 AFIX 23 H12A 1 0.264415 0.312267 0.146119 11.00000 - 1.20000 H12B 1 0.227531 0.292790 0.024100 11.00000 - 1.20000 AFIX 0 C13 2 0.309097 0.312181 - 0.005247 11.00000 0.07520 0.09730 0.06832 0.01376 0.00540 0.05100 C14 2 0.360826 0.348727 0.045841 11.00000 0.06940 0.10431 0.06291 0.00976 0.00464 0.04565 AFIX 13 H14 1 0.361018 0.348067 0.136846 11.00000 - 1.20000 AFIX 0 C15 2 0.407215 0.340287 0.003746 11.00000 0.07186 0.11065 0.14029 0.02399 0.01462 0.05022 AFIX 23 H15A 1 0.439124 0.353815 0.060273 11.00000 - 1.20000 H15B 1 0.417182 0.348340 - 0.079729 11.00000 - 1.20000 AFIX 0 C16 2 0.384370 0.296139 0.006196 11.00000 0.09313 0.12919 0.14038 0.03663 0.01968 0.07439 AFIX 23 H16A 1 0.403176 0.290020 0.071702 11.00000 - 1.20000 H16B 1 0.389374 0.285022 - 0.072983 11.00000 - 1.20000 AFIX 0 C17 2 0.322452 0.279044 0.030865 11.00000 0.08541 0.09040 0.10036 0.01845 0.00296 0.04705 AFIX 13 H17 1 0.318765 0.277173 0.121067 11.00000 - 1.20000 AFIX 0 C18 2 0.301678 0.310781 - 0.147260 11.00000 0.11042 0.11102 0.08392 0.00665 - 0.01129 0.06028 AFIX 33 H18A 1 0.331992 0.309360 - 0.185671 11.00000 - 1.50000 H18B 1 0.299938 0.333894 - 0.169574 11.00000 - 1.50000 H18C 1 0.268454 0.288211 - 0.175570 11.00000 - 1.50000 AFIX 0 C19 2 0.295758 0.425418 - 0.109798 11.00000 0.09902 0.10295 0.07156 - 0.00422 - 0.00569 0.06258 AFIX 33 H19A 1 0.260829 0.403326 - 0.129447 11.00000 - 1.50000 H19B 1 0.322885 0.422559 - 0.158119 11.00000 - 1.50000 H19C 1 0.294135 0.448824 - 0.129064 11.00000 - 1.50000 AFIX 0 C20 2 0.290179 0.238258 - 0.031493 11.00000 0.11856 0.10483 0.12707 0.02180 0.00621 0.06801 AFIX 13 H20 1 0.295197 0.239547 - 0.121459 11.00000 - 1.20000 AFIX 0 C21 2 0.228754 0.221607 - 0.010442 11.00000 0.10443 0.11054 0.21349 0.00046 0.00347 0.05805 AFIX 33 H21A 1 0.209746 0.195807 - 0.051080 11.00000 - 1.50000 H21B 1 0.215164 0.238092 - 0.044518 11.00000 - 1.50000 H21C 1 0.223028 0.220533 0.077406 11.00000 - 1.50000 AFIX 0 C22 2 0.312690 0.211146 0.017105 11.00000 0.16807 0.12483 0.20073 0.02357 - 0.00502 0.09288 AFIX 23 H22A 1 0.351794 0.222911 0.007595 11.00000 - 1.20000 H22B 1 0.306272 0.208410 0.105275 11.00000 - 1.20000 AFIX 0 C23 2 0.285732 0.170948 - 0.053250 11.00000 0.20798 0.13680 0.39893 0.00333 - 0.03693 0.11642 AFIX 23 H23A 1 0.247366 0.158117 - 0.035316 11.00000 - 1.20000 H23B 1 0.288087 0.174103 - 0.142148 11.00000 - 1.20000 AFIX 0 C24 2 0.309895 0.146264 - 0.021935 11.00000 0.24488 0.16721 0.69848 0.06671 - 0.00953 0.12813 AFIX 23 H24A 1 0.305494 0.142303 0.066255 11.00000 - 1.20000 H24B 1 0.348765 0.160425 - 0.033674 11.00000 - 1.20000 AFIX 0 C25 2 0.288284 0.105731 - 0.093749 11.00000 0.31739 0.10960 0.87130 0.03243 - 0.00548 0.02664 AFIX 13 H25 1 0.317912 0.099469 - 0.115679 11.00000 - 1.20000 AFIX 0 C26 2 0.257239 0.083537 0.012237 11.00000 1.01960 0.15101 0.86159 0.03831 0.25212 0.08878 AFIX 33 H26A 1 0.238421 0.056202 - 0.013774 11.00000 - 1.50000 H26B 1 0.231237 0.092442 0.036796 11.00000 - 1.50000 H26C 1 0.282169 0.087746 0.081598 11.00000 - 1.50000 AFIX 0 C27 2 0.246673 0.093117 - 0.192630 11.00000 0.88759 0.34431 0.64388 - 0.14020 0.00454 - 0.02270 AFIX 33 H27A 1 0.236244 0.066463 - 0.220437 11.00000 - 1.50000 H27B 1 0.260571 0.109266 - 0.260954 11.00000 - 1.50000 H27C 1 0.215448 0.095209 - 0.162459 11.00000 - 1.50000 AFIX 0 RESI mol 9 ! E1 O03 3 0.864402 0.581818 0.835902 11.00000 0.14260 0.09452 0.08404 0.00254 0.00211 0.06927 REM AFIX 148 H03 1 0.847682 0.571423 0.913201 11.00000 - 1.20000 REM AFIX 0 C01 2 0.824183 0.660413 0.760405 11.00000 0.08729 0.10235 0.07352 - 0.00238 - 0.00017 0.05314 AFIX 23 H01A 1 0.854057 0.674912 0.708014 11.00000 - 1.20000 H01B 1 0.790991 0.658450 0.721219 11.00000 - 1.20000 AFIX 0 C02 2 0.818564 0.618330 0.768106 11.00000 0.09478 0.08834 0.09052 - 0.00712 - 0.00415 0.04814 AFIX 23 H02A 1 0.786888 0.602758 0.814262 11.00000 - 1.20000 H02B 1 0.813790 0.605713 0.684813 11.00000 - 1.20000 AFIX 0 C03 2 0.869386 0.621407 0.832773 11.00000 0.10050 0.08482 0.07868 0.00939 - 0.00019 0.05214 AFIX 13 H03C 1 0.900764 0.636870 0.784011 11.00000 - 1.20000 AFIX 0 C04 2 0.878563 0.641232 0.963234 11.00000 0.09601 0.09513 0.06262 - 0.00061 0.00230 0.05422 AFIX 23 H04A 1 0.912300 0.643744 1.001105 11.00000 - 1.20000 H04B 1 0.848876 0.625486 1.014270 11.00000 - 1.20000 AFIX 0 C05 2 0.881555 0.681378 0.957808 11.00000 0.07039 0.08223 0.08596 0.00032 0.00148 0.03441 C06 2 0.921964 0.711968 1.010226 11.00000 0.09132 0.08104 0.11951 0.00788 - 0.00909 0.04718 AFIX 43 H06 1 0.950405 0.708337 1.044161 11.00000 - 1.20000 AFIX 0 C07 2 0.928643 0.752611 1.023074 11.00000 0.09911 0.10668 0.10909 0.00134 - 0.02328 0.04083 AFIX 23 H07A 1 0.957024 0.768855 0.969985 11.00000 - 1.20000 H07B 1 0.939601 0.763321 1.108736 11.00000 - 1.20000 AFIX 0 C08 2 0.873853 0.752801 0.985362 11.00000 0.08891 0.07531 0.11829 - 0.00478 - 0.01275 0.03660 AFIX 13 H08 1 0.848842 0.744049 1.053571 11.00000 - 1.20000 AFIX 0 C09 2 0.848412 0.725550 0.869040 11.00000 0.07867 0.09668 0.08976 0.00284 0.00096 0.04586 AFIX 13 H09 1 0.876750 0.733970 0.807742 11.00000 - 1.20000 AFIX 0 C10 2 0.834644 0.683115 0.889180 11.00000 0.07389 0.07683 0.08442 0.01132 0.01666 0.04133 C11 2 0.801361 0.730267 0.811308 11.00000 0.12211 0.09905 0.11676 - 0.01610 - 0.03069 0.06561 AFIX 23 H11A 1 0.770224 0.718587 0.862993 11.00000 - 1.20000 H11B 1 0.791171 0.715948 0.729957 11.00000 - 1.20000 AFIX 0 C12 2 0.813695 0.772847 0.795850 11.00000 0.11004 0.10540 0.11256 - 0.00608 - 0.01949 0.06443 AFIX 23 H12A 1 0.840296 0.783224 0.732610 11.00000 - 1.20000 H12B 1 0.780540 0.773349 0.766826 11.00000 - 1.20000 AFIX 0 C13 2 0.835738 0.799166 0.917491 11.00000 0.10504 0.07734 0.11996 0.01377 0.00237 0.04507 C14 2 0.886652 0.795251 0.959967 11.00000 0.11421 0.08327 0.11714 - 0.00065 - 0.01408 0.04700 AFIX 13 H14 1 0.911691 0.802858 0.891563 11.00000 - 1.20000 AFIX 0 C15 2 0.913262 0.827001 1.068235 11.00000 0.19791 0.10170 0.17053 - 0.05330 - 0.07499 0.07993 AFIX 23 H15A 1 0.952048 0.835120 1.079223 11.00000 - 1.20000 H15B 1 0.895896 0.818315 1.146025 11.00000 - 1.20000 AFIX 0 C16 2 0.902066 0.860418 1.019777 11.00000 0.16832 0.10589 0.21412 0.01176 - 0.02371 0.07309 AFIX 23 H16A 1 0.886736 0.870460 1.084635 11.00000 - 1.20000 H16B 1 0.935772 0.881700 0.995910 11.00000 - 1.20000 AFIX 0 C17 2 0.861123 0.842430 0.905273 11.00000 0.15134 0.09831 0.14274 0.00349 - 0.01040 0.07437 AFIX 13 H17 1 0.882971 0.847437 0.831260 11.00000 - 1.20000 AFIX 0 C18 2 0.791985 0.786988 1.010748 11.00000 0.15935 0.12353 0.13939 0.01326 0.03028 0.08355 AFIX 33 H18A 1 0.805707 0.803797 1.086030 11.00000 - 1.50000 H18B 1 0.781383 0.760533 1.028993 11.00000 - 1.50000 H18C 1 0.760913 0.788853 0.976798 11.00000 - 1.50000 AFIX 0 C19 2 0.783673 0.663936 0.970510 11.00000 0.09087 0.10100 0.11831 0.01570 0.02471 0.04840 AFIX 33 H19A 1 0.752921 0.664679 0.929944 11.00000 - 1.50000 H19B 1 0.791372 0.678057 1.050974 11.00000 - 1.50000 H19C 1 0.775492 0.637321 0.980447 11.00000 - 1.50000 AFIX 0 C20 2 0.826066 0.863932 0.893347 11.00000 0.16303 0.11691 0.21880 0.00265 - 0.02052 0.09030 AFIX 13 H20 1 0.804761 0.860698 0.967775 11.00000 - 1.20000 AFIX 0 C21 2 0.785869 0.846633 0.773881 11.00000 0.24115 0.14171 0.29973 - 0.01070 - 0.09511 0.13215 AFIX 33 H21A 1 0.762699 0.819303 0.780207 11.00000 - 1.50000 H21B 1 0.806620 0.850164 0.700633 11.00000 - 1.50000 H21C 1 0.763872 0.859924 0.768239 11.00000 - 1.50000 AFIX 0 C22 2 0.862451 0.907998 0.880092 11.00000 0.24933 0.10990 0.35763 - 0.00888 - 0.06710 0.11206 AFIX 23 H22A 1 0.891865 0.918080 0.943876 11.00000 - 1.20000 H22B 1 0.878603 0.911403 0.799367 11.00000 - 1.20000 AFIX 0 C23 2 0.829867 0.931599 0.892476 11.00000 0.25998 0.12711 0.44818 - 0.01162 - 0.05620 0.13091 AFIX 23 H23A 1 0.801616 0.922539 0.826126 11.00000 - 1.20000 H23B 1 0.812318 0.927367 0.971561 11.00000 - 1.20000 AFIX 0 C24 2 0.866778 0.974464 0.885445 11.00000 0.37268 0.11245 0.67009 - 0.03688 - 0.19951 0.13328 AFIX 23 H24A 1 0.891301 0.978071 0.818166 11.00000 - 1.20000 H24B 1 0.888720 0.984950 0.962810 11.00000 - 1.20000 AFIX 0 C25 2 0.833416 0.997165 0.862613 11.00000 0.65335 0.22493 0.95037 - 0.07981 - 0.17552 0.32989 AFIX 13 H25 1 0.808887 0.986399 0.787912 11.00000 - 1.20000 AFIX 0 C26 2 0.804102 0.996549 0.973762 11.00000 0.61445 0.27294 1.07818 - 0.02125 - 0.05537 0.36278 AFIX 33 H26A 1 0.776558 0.970384 0.982918 11.00000 - 1.50000 H26B 1 0.787202 1.013301 0.966616 11.00000 - 1.50000 H26C 1 0.829112 1.005552 1.045440 11.00000 - 1.50000 AFIX 0 C27 2 0.875247 1.039076 0.852242 11.00000 1.02619 0.21058 0.81758 - 0.04955 - 0.27465 0.36754 AFIX 33 H27A 1 0.895445 1.040779 0.778946 11.00000 - 1.50000 H27B 1 0.899801 1.048019 0.924722 11.00000 - 1.50000 H27C 1 0.857060 1.055047 0.846473 11.00000 - 1.50000 AFIX 0 RESI mol 10 ! F1 O03 3 0.862032 0.584669 0.352837 11.00000 0.15275 0.08897 0.09170 - 0.00037 - 0.00254 0.05882 REM AFIX 148 H03 1 0.858501 0.566367 0.419651 11.00000 - 1.20000 REM AFIX 0 C01 2 0.958611 0.680417 0.528528 11.00000 0.11350 0.09504 0.10486 0.01111 - 0.02907 0.05133 AFIX 23 H01A 1 0.937355 0.679867 0.600137 11.00000 - 1.20000 H01B 1 0.996231 0.690028 0.558551 11.00000 - 1.20000 AFIX 0 C02 2 0.937682 0.638274 0.469548 11.00000 0.13585 0.12039 0.08777 0.00554 - 0.01413 0.08056 AFIX 23 H02A 1 0.962592 0.637798 0.407506 11.00000 - 1.20000 H02B 1 0.937010 0.621457 0.533655 11.00000 - 1.20000 AFIX 0 C03 2 0.881018 0.622797 0.408699 11.00000 0.10672 0.08461 0.07651 0.01257 0.00134 0.04871 AFIX 13 H03C 1 0.855860 0.622658 0.472315 11.00000 - 1.20000 AFIX 0 C04 2 0.882545 0.649577 0.311534 11.00000 0.08712 0.10948 0.08410 0.00167 - 0.00138 0.05264 AFIX 23 H04A 1 0.846279 0.640010 0.272718 11.00000 - 1.20000 H04B 1 0.906692 0.649266 0.247278 11.00000 - 1.20000 AFIX 0 C05 2 0.902041 0.691343 0.365768 11.00000 0.07300 0.09964 0.06464 0.00642 - 0.00173 0.04443 C06 2 0.874031 0.710212 0.344610 11.00000 0.06812 0.09088 0.15185 0.01017 - 0.00801 0.03261 AFIX 43 H06 1 0.841990 0.696996 0.295061 11.00000 - 1.20000 AFIX 0 C07 2 0.888674 0.750851 0.392456 11.00000 0.08802 0.08879 0.14284 0.00617 - 0.00955 0.04243 AFIX 23 H07A 1 0.864220 0.750150 0.457275 11.00000 - 1.20000 H07B 1 0.883278 0.764565 0.325169 11.00000 - 1.20000 AFIX 0 C08 2 0.947617 0.773586 0.445358 11.00000 0.08627 0.09860 0.09381 0.01652 0.00801 0.03842 AFIX 13 H08 1 0.972267 0.782487 0.376549 11.00000 - 1.20000 AFIX 0 C09 2 0.961284 0.746132 0.520080 11.00000 0.08409 0.08318 0.07339 0.01613 - 0.00233 0.02771 AFIX 13 H09 1 0.933923 0.736605 0.583378 11.00000 - 1.20000 AFIX 0 C10 2 0.955676 0.708923 0.440304 11.00000 0.06421 0.08206 0.08994 0.01476 0.00346 0.03461 C11 2 1.017256 0.768625 0.592603 11.00000 0.13543 0.10298 0.15530 - 0.01088 - 0.07007 0.05041 AFIX 23 H11A 1 1.045985 0.777532 0.533629 11.00000 - 1.20000 H11B 1 1.022936 0.751080 0.644958 11.00000 - 1.20000 AFIX 0 C12 2 1.021201 0.804555 0.675984 11.00000 0.19768 0.12206 0.10572 0.00634 - 0.04570 0.05562 AFIX 23 H12A 1 0.994147 0.795813 0.738877 11.00000 - 1.20000 H12B 1 1.057050 0.818304 0.718070 11.00000 - 1.20000 AFIX 0 C13 2 1.011302 0.831908 0.593376 11.00000 0.13260 0.09940 0.10414 - 0.00123 - 0.00303 0.04205 C14 2 0.953990 0.808072 0.528081 11.00000 0.11130 0.08636 0.12082 0.01046 0.00727 0.04433 AFIX 13 H14 1 0.928820 0.797478 0.595114 11.00000 - 1.20000 AFIX 0 C15 2 0.939867 0.837837 0.472500 11.00000 0.19317 0.10578 0.17240 - 0.02533 - 0.03255 0.08983 AFIX 23 H15A 1 0.900672 0.828488 0.466267 11.00000 - 1.20000 H15B 1 0.954197 0.843572 0.390283 11.00000 - 1.20000 AFIX 0 C16 2 0.967795 0.874392 0.566383 11.00000 0.21690 0.11699 0.20280 0.03575 0.01843 0.08376 AFIX 23 H16A 1 0.940409 0.879412 0.607974 11.00000 - 1.20000 H16B 1 0.990666 0.897093 0.522765 11.00000 - 1.20000 AFIX 0 C17 2 1.003274 0.866229 0.664306 11.00000 0.17309 0.10614 0.11860 - 0.00848 0.00989 0.05457 AFIX 13 H17 1 0.979564 0.854619 0.732943 11.00000 - 1.20000 AFIX 0 C18 2 1.055951 0.850261 0.496157 11.00000 0.11291 0.14048 0.14980 0.01708 0.01182 0.02569 AFIX 33 H18A 1 1.047863 0.867393 0.448553 11.00000 - 1.50000 H18B 1 1.056389 0.829885 0.441125 11.00000 - 1.50000 H18C 1 1.091021 0.864777 0.539086 11.00000 - 1.50000 AFIX 0 C19 2 1.001913 0.720272 0.348128 11.00000 0.08251 0.11236 0.13620 0.02098 0.01926 0.04713 AFIX 33 H19A 1 1.036536 0.731719 0.393858 11.00000 - 1.50000 H19B 1 1.000396 0.738766 0.294445 11.00000 - 1.50000 H19C 1 0.997575 0.697392 0.298730 11.00000 - 1.50000 AFIX 0 C20 2 1.054150 0.903557 0.724122 11.00000 0.21678 0.11940 0.18249 - 0.01901 - 0.01269 0.02753 AFIX 13 H20 1 1.077843 0.916408 0.656726 11.00000 - 1.20000 AFIX 0 C21 2 1.087249 0.893871 0.817068 11.00000 0.42684 0.15578 0.27517 - 0.04144 - 0.16276 0.10144 AFIX 33 H21A 1 1.118527 0.917415 0.848375 11.00000 - 1.50000 H21B 1 1.099069 0.876372 0.776622 11.00000 - 1.50000 H21C 1 1.065109 0.881694 0.885060 11.00000 - 1.50000 AFIX 0 C22 2 1.034217 0.931723 0.783009 11.00000 0.31295 0.12384 0.29722 - 0.05620 - 0.00382 0.09513 AFIX 23 H22A 1 1.007373 0.932432 0.725164 11.00000 - 1.20000 H22B 1 1.015594 0.920877 0.857688 11.00000 - 1.20000 AFIX 0 C23 2 1.076552 0.973190 0.817920 11.00000 0.45881 0.10711 0.36438 - 0.06729 - 0.02145 0.01997 AFIX 23 H23A 1 1.098223 0.984348 0.747119 11.00000 - 1.20000 H23B 1 1.100722 0.974039 0.885916 11.00000 - 1.20000 AFIX 0 C24 2 1.043817 0.996951 0.859840 11.00000 0.55973 0.17822 0.62238 - 0.14802 0.11669 0.11677 AFIX 23 H24A 1 1.010830 0.988126 0.807171 11.00000 - 1.20000 H24B 1 1.033533 0.992563 0.945541 11.00000 - 1.20000 AFIX 0 C25 2 1.079849 1.039335 0.848073 11.00000 0.94747 0.30020 0.41108 - 0.07351 - 0.15139 0.23786 AFIX 13 H25 1 1.115425 1.046801 0.812249 11.00000 - 1.20000 AFIX 0 C26 2 1.042140 1.051548 0.786549 11.00000 0.99406 0.64467 0.99113 0.53816 - 0.15605 0.13925 AFIX 33 H26A 1 1.060063 1.079347 0.782286 11.00000 - 1.50000 H26B 1 1.010108 1.044172 0.833869 11.00000 - 1.50000 H26C 1 1.031863 1.039022 0.703710 11.00000 - 1.50000 AFIX 0 C27 2 1.078152 1.042614 0.988376 11.00000 0.75690 0.47215 0.39153 - 0.08279 0.03904 0.13587 AFIX 33 H27A 1 1.099710 1.069331 1.019434 11.00000 - 1.50000 H27B 1 1.092576 1.026766 1.023597 11.00000 - 1.50000 H27C 1 1.041092 1.033830 1.011365 11.00000 - 1.50000 AFIX 0 RESI mol 11 ! G1 O03 3 0.661270 0.453659 0.855085 11.00000 0.11196 0.07861 0.08273 0.00244 0.00270 0.05793 REM AFIX 148 H03 1 0.634545 0.433134 0.906198 11.00000 - 1.20000 REM AFIX 0 C01 2 0.675182 0.551963 0.792700 11.00000 0.05641 0.07459 0.07156 0.00251 0.00919 0.03166 AFIX 23 H01A 1 0.691786 0.568105 0.724523 11.00000 - 1.20000 H01B 1 0.695008 0.566437 0.869352 11.00000 - 1.20000 AFIX 0 C02 2 0.682041 0.514989 0.774623 11.00000 0.08290 0.08882 0.06460 0.00063 0.00658 0.04781 AFIX 23 H02A 1 0.665482 0.501437 0.694372 11.00000 - 1.20000 H02B 1 0.720575 0.521863 0.775343 11.00000 - 1.20000 AFIX 0 C03 2 0.655670 0.488686 0.876698 11.00000 0.09284 0.07742 0.06504 0.00023 0.00409 0.04828 AFIX 13 H03C 1 0.674371 0.501994 0.956737 11.00000 - 1.20000 AFIX 0 C04 2 0.596171 0.479206 0.881448 11.00000 0.07874 0.06653 0.06463 0.00110 - 0.00018 0.03370 AFIX 23 H04A 1 0.580838 0.463884 0.952036 11.00000 - 1.20000 H04B 1 0.576812 0.463314 0.806309 11.00000 - 1.20000 AFIX 0 C05 2 0.586767 0.515305 0.892917 11.00000 0.06835 0.07519 0.04392 0.00525 - 0.00028 0.03102 C06 2 0.556219 0.519204 0.978316 11.00000 0.07843 0.08038 0.04833 0.01437 0.00402 0.03389 AFIX 43 H06 1 0.541128 0.499583 1.032850 11.00000 - 1.20000 AFIX 0 C07 2 0.543653 0.553032 0.994986 11.00000 0.06625 0.09252 0.05398 0.00599 0.00773 0.03393 AFIX 23 H07A 1 0.562480 0.568605 1.071021 11.00000 - 1.20000 H07B 1 0.504772 0.543150 1.004910 11.00000 - 1.20000 AFIX 0 C08 2 0.560244 0.579321 0.885771 11.00000 0.05218 0.07907 0.06067 - 0.00019 0.00544 0.02581 AFIX 13 H08 1 0.533026 0.566842 0.816357 11.00000 - 1.20000 AFIX 0 C09 2 0.616003 0.584563 0.843393 11.00000 0.05961 0.06960 0.04788 0.00271 0.00820 0.03027 AFIX 13 H09 1 0.641284 0.595175 0.916900 11.00000 - 1.20000 AFIX 0 C10 2 0.615371 0.545095 0.798762 11.00000 0.06486 0.08168 0.04168 0.00304 0.00263 0.03864 C11 2 0.637951 0.615234 0.746807 11.00000 0.07878 0.07997 0.06833 0.01469 0.01946 0.04143 AFIX 23 H11A 1 0.614884 0.605042 0.670908 11.00000 - 1.20000 H11B 1 0.674336 0.619439 0.726801 11.00000 - 1.20000 AFIX 0 C12 2 0.640435 0.655028 0.790945 11.00000 0.07531 0.07808 0.07676 0.01501 0.02353 0.03894 AFIX 23 H12A 1 0.666368 0.666812 0.861738 11.00000 - 1.20000 H12B 1 0.652858 0.672469 0.724250 11.00000 - 1.20000 AFIX 0 C13 2 0.584680 0.649584 0.827865 11.00000 0.05966 0.08003 0.06766 - 0.00117 0.00073 0.03514 C14 2 0.563946 0.619091 0.924484 11.00000 0.06124 0.07728 0.05038 0.00782 0.00616 0.03309 AFIX 13 H14 1 0.591439 0.629830 0.993879 11.00000 - 1.20000 AFIX 0 C15 2 0.513547 0.621471 0.974406 11.00000 0.07534 0.09321 0.08966 0.01088 0.02239 0.04254 AFIX 23 H15A 1 0.506654 0.612812 1.058089 11.00000 - 1.20000 H15B 1 0.481358 0.605885 0.920354 11.00000 - 1.20000 AFIX 0 C16 2 0.529774 0.665279 0.973847 11.00000 0.09388 0.10037 0.08959 0.01409 0.02139 0.06063 AFIX 23 H16A 1 0.534952 0.676850 1.058752 11.00000 - 1.20000 H16B 1 0.501202 0.668835 0.931551 11.00000 - 1.20000 AFIX 0 C17 2 0.583876 0.685201 0.904628 11.00000 0.07719 0.07844 0.06584 - 0.00200 0.00136 0.04393 AFIX 13 H17 1 0.613784 0.694533 0.968403 11.00000 - 1.20000 AFIX 0 C18 2 0.544190 0.636911 0.711737 11.00000 0.10311 0.10747 0.07613 0.00079 - 0.01161 0.06216 AFIX 33 H18A 1 0.509360 0.633947 0.737218 11.00000 - 1.50000 H18B 1 0.540102 0.612523 0.673745 11.00000 - 1.50000 H18C 1 0.558152 0.656453 0.652681 11.00000 - 1.50000 AFIX 0 C19 2 0.586015 0.529259 0.667957 11.00000 0.09020 0.07909 0.05325 - 0.00699 - 0.00637 0.04510 AFIX 33 H19A 1 0.603894 0.548236 0.608781 11.00000 - 1.50000 H19B 1 0.548641 0.524282 0.671827 11.00000 - 1.50000 H19C 1 0.587368 0.505473 0.642431 11.00000 - 1.50000 AFIX 0 C20 2 0.589331 0.720660 0.840674 11.00000 0.09418 0.09262 0.08146 0.01353 0.01229 0.05207 AFIX 13 H20 1 0.556296 0.712715 0.787233 11.00000 - 1.20000 AFIX 0 C21 2 0.638075 0.737121 0.758765 11.00000 0.17920 0.11149 0.16222 0.06128 0.08383 0.09182 AFIX 33 H21A 1 0.635963 0.717001 0.698618 11.00000 - 1.50000 H21B 1 0.671168 0.746555 0.809731 11.00000 - 1.50000 H21C 1 0.637880 0.758205 0.716212 11.00000 - 1.50000 AFIX 0 C22 2 0.592583 0.752647 0.939001 11.00000 0.17026 0.10412 0.11274 0.01024 0.02121 0.09261 AFIX 23 H22A 1 0.562567 0.741005 0.993744 11.00000 - 1.20000 H22B 1 0.626227 0.761769 0.989445 11.00000 - 1.20000 AFIX 0 C23 2 0.590657 0.787266 0.887145 11.00000 0.18511 0.10785 0.13648 - 0.00125 0.01592 0.09069 AFIX 23 H23A 1 0.614388 0.794898 0.817529 11.00000 - 1.20000 H23B 1 0.553768 0.779336 0.854715 11.00000 - 1.20000 AFIX 0 C24 2 0.607000 0.822008 0.977279 11.00000 0.27564 0.12025 0.16917 - 0.00188 0.04962 0.10129 AFIX 23 H24A 1 0.645347 0.832102 1.001691 11.00000 - 1.20000 H24B 1 0.586414 0.813848 1.051589 11.00000 - 1.20000 AFIX 0 C25 2 0.597940 0.855069 0.926186 11.00000 0.92107 0.10509 0.12862 0.03212 0.08201 0.19770 AFIX 13 H25 1 0.560929 0.849151 0.896910 11.00000 - 1.20000 AFIX 0 C26 2 0.627882 0.889562 1.025301 11.00000 0.98092 0.24803 0.32571 0.05963 0.18912 0.33088 AFIX 33 H26A 1 0.625946 0.912228 0.998983 11.00000 - 1.50000 H26B 1 0.665416 0.894970 1.034950 11.00000 - 1.50000 H26C 1 0.610890 0.882922 1.103556 11.00000 - 1.50000 AFIX 0 C27 2 0.643692 0.871731 0.835299 11.00000 0.53790 0.22622 0.44264 0.10076 0.00642 0.21556 AFIX 33 H27A 1 0.642818 0.893543 0.798918 11.00000 - 1.50000 H27B 1 0.638743 0.851976 0.770611 11.00000 - 1.50000 H27C 1 0.678267 0.880143 0.879251 11.00000 - 1.50000 AFIX 0 RESI mol 12 ! H1 O03 3 0.643371 0.444594 0.345095 11.00000 0.19877 0.09239 0.09890 0.00307 0.00637 0.09096 REM AFIX 148 H03 1 0.631792 0.424027 0.401643 11.00000 - 1.20000 REM AFIX 0 C01 2 0.709732 0.554386 0.417160 11.00000 0.09329 0.08930 0.07040 0.00355 0.00538 0.06047 AFIX 23 H01A 1 0.747665 0.573675 0.414969 11.00000 - 1.20000 H01B 1 0.698107 0.556016 0.501086 11.00000 - 1.20000 AFIX 0 C02 2 0.705387 0.513508 0.388013 11.00000 0.12252 0.11573 0.08796 0.00426 0.00177 0.08327 AFIX 23 H02A 1 0.721547 0.512837 0.308954 11.00000 - 1.20000 H02B 1 0.725866 0.508374 0.452229 11.00000 - 1.20000 AFIX 0 C03 2 0.647200 0.482178 0.381437 11.00000 0.13786 0.10214 0.06981 0.01612 0.01717 0.07034 AFIX 13 H03C 1 0.631574 0.481469 0.463085 11.00000 - 1.20000 AFIX 0 C04 2 0.614049 0.490605 0.283761 11.00000 0.11794 0.07429 0.06681 - 0.00264 0.00432 0.03698 AFIX 23 H04A 1 0.627144 0.488607 0.201721 11.00000 - 1.20000 H04B 1 0.576058 0.471270 0.283960 11.00000 - 1.20000 AFIX 0 C05 2 0.618435 0.530823 0.309371 11.00000 0.07706 0.09506 0.05059 0.01015 0.00635 0.03948 C06 2 0.573123 0.534718 0.320520 11.00000 0.08689 0.07679 0.06086 0.00820 0.01050 0.02968 AFIX 43 H06 1 0.539862 0.512198 0.313399 11.00000 - 1.20000 AFIX 0 C07 2 0.572294 0.573214 0.343898 11.00000 0.06448 0.11101 0.06370 0.01471 0.00818 0.03885 AFIX 23 H07A 1 0.563649 0.576034 0.429873 11.00000 - 1.20000 H07B 1 0.543792 0.573505 0.290545 11.00000 - 1.20000 AFIX 0 C08 2 0.626458 0.607458 0.319189 11.00000 0.06924 0.08322 0.05727 0.00680 0.00534 0.03780 AFIX 13 H08 1 0.630455 0.607717 0.228761 11.00000 - 1.20000 AFIX 0 C09 2 0.673407 0.602315 0.378506 11.00000 0.06553 0.08794 0.05704 0.00515 0.00152 0.03478 AFIX 13 H09 1 0.664303 0.597886 0.465805 11.00000 - 1.20000 AFIX 0 C10 2 0.674847 0.564509 0.324609 11.00000 0.07912 0.10537 0.04442 0.00761 0.00924 0.05547 C11 2 0.727704 0.638386 0.384208 11.00000 0.07552 0.09743 0.08819 - 0.00818 - 0.00625 0.05194 AFIX 23 H11A 1 0.742692 0.640833 0.302282 11.00000 - 1.20000 H11B 1 0.752429 0.634953 0.441531 11.00000 - 1.20000 AFIX 0 C12 2 0.726001 0.676628 0.425427 11.00000 0.07441 0.08843 0.07783 - 0.00655 - 0.00737 0.04045 AFIX 23 H12A 1 0.718019 0.676601 0.513007 11.00000 - 1.20000 H12B 1 0.761554 0.698459 0.416033 11.00000 - 1.20000 AFIX 0 C13 2 0.683252 0.681878 0.349622 11.00000 0.08660 0.09358 0.05930 0.00917 0.00918 0.05225 C14 2 0.629643 0.646495 0.367559 11.00000 0.06479 0.09136 0.06817 0.00969 0.00439 0.04666 AFIX 13 H14 1 0.625358 0.645407 0.457796 11.00000 - 1.20000 AFIX 0 C15 2 0.585230 0.656188 0.314865 11.00000 0.09479 0.13540 0.10341 - 0.00321 - 0.01012 0.08163 AFIX 23 H15A 1 0.579623 0.650280 0.225209 11.00000 - 1.20000 H15B 1 0.550850 0.641944 0.353833 11.00000 - 1.20000 AFIX 0 C16 2 0.609434 0.700394 0.349144 11.00000 0.09019 0.12605 0.11936 - 0.00465 - 0.00924 0.06657 AFIX 23 H16A 1 0.588371 0.705478 0.412592 11.00000 - 1.20000 H16B 1 0.608372 0.713679 0.276192 11.00000 - 1.20000 AFIX 0 C17 2 0.670183 0.715672 0.399644 11.00000 0.08173 0.08837 0.08900 - 0.00191 0.00005 0.04965 AFIX 13 H17 1 0.669674 0.715400 0.490735 11.00000 - 1.20000 AFIX 0 C18 2 0.698121 0.687184 0.211812 11.00000 0.10154 0.11502 0.06734 0.01914 0.02096 0.04968 AFIX 33 H18A 1 0.732369 0.710093 0.206988 11.00000 - 1.50000 H18B 1 0.670185 0.689997 0.165678 11.00000 - 1.50000 H18C 1 0.701057 0.664760 0.177071 11.00000 - 1.50000 AFIX 0 C19 2 0.701730 0.571173 0.195671 11.00000 0.09687 0.10988 0.06448 0.00293 0.02379 0.05025 AFIX 33 H19A 1 0.737849 0.592614 0.205277 11.00000 - 1.50000 H19B 1 0.680151 0.576985 0.137557 11.00000 - 1.50000 H19C 1 0.703721 0.548018 0.164897 11.00000 - 1.50000 AFIX 0 C20 2 0.706531 0.758115 0.369838 11.00000 0.10853 0.09674 0.13540 0.00615 0.00742 0.06613 AFIX 13 H20 1 0.705112 0.759029 0.278993 11.00000 - 1.20000 AFIX 0 C21 2 0.766885 0.773197 0.413473 11.00000 0.12713 0.10972 0.21336 - 0.02153 - 0.03354 0.05952 AFIX 33 H21A 1 0.787623 0.799695 0.392763 11.00000 - 1.50000 H21B 1 0.781145 0.757227 0.372608 11.00000 - 1.50000 H21C 1 0.769407 0.772045 0.502173 11.00000 - 1.50000 AFIX 0 C22 2 0.684939 0.785636 0.427076 11.00000 0.17176 0.11323 0.17088 - 0.00282 0.02093 0.08711 AFIX 23 H22A 1 0.646264 0.774807 0.404976 11.00000 - 1.20000 H22B 1 0.689212 0.787073 0.517284 11.00000 - 1.20000 AFIX 0 C23 2 0.714483 0.827033 0.383041 11.00000 0.18692 0.11532 0.37336 0.02956 0.00988 0.09274 AFIX 23 H23A 1 0.752584 0.838890 0.411617 11.00000 - 1.20000 H23B 1 0.712883 0.825580 0.292545 11.00000 - 1.20000 AFIX 0 C24 2 0.690014 0.851388 0.430327 11.00000 0.21803 0.11728 0.66572 0.03018 0.02803 0.10508 AFIX 23 H24A 1 0.693273 0.853513 0.520786 11.00000 - 1.20000 H24B 1 0.651401 0.838337 0.405994 11.00000 - 1.20000 AFIX 0 C25 2 0.715468 0.893441 0.384342 11.00000 0.27357 0.14041 0.66179 - 0.05569 0.07333 - 0.03895 AFIX 13 H25 1 0.686475 0.900612 0.365453 11.00000 - 1.20000 AFIX 0 C26 2 0.740772 0.910778 0.504402 11.00000 1.01582 0.09101 0.80532 - 0.06370 - 0.36806 0.01137 AFIX 33 H26A 1 0.713901 0.901950 0.566400 11.00000 - 1.50000 H26B 1 0.756648 0.938668 0.504446 11.00000 - 1.50000 H26C 1 0.768775 0.903369 0.523051 11.00000 - 1.50000 AFIX 0 C27 2 0.751370 0.902383 0.285651 11.00000 0.55432 0.35603 0.72508 0.31560 0.12580 0.04928 AFIX 33 H27A 1 0.732071 0.886769 0.211229 11.00000 - 1.50000 H27B 1 0.781033 0.896950 0.306961 11.00000 - 1.50000 H27C 1 0.765441 0.929514 0.271590 11.00000 - 1.50000 AFIX 0 RESI mol 13 ! E2 O03 3 0.336851 0.578737 0.898129 11.00000 0.17573 0.10839 0.08053 - 0.00034 0.00374 0.07950 REM AFIX 148 H03 1 0.329972 0.559970 0.965333 11.00000 - 1.20000 REM AFIX 0 C01 2 0.348928 0.672460 1.058066 11.00000 0.09654 0.10007 0.04977 0.01483 0.00254 0.03905 AFIX 23 H01A 1 0.371746 0.689079 1.128681 11.00000 - 1.20000 H01B 1 0.311190 0.663077 1.079630 11.00000 - 1.20000 AFIX 0 C02 2 0.360531 0.637438 1.036934 11.00000 0.11183 0.09758 0.06951 0.00499 0.00302 0.04815 AFIX 23 H02A 1 0.353305 0.623280 1.111551 11.00000 - 1.20000 H02B 1 0.398594 0.646353 1.019070 11.00000 - 1.20000 AFIX 0 C03 2 0.323773 0.610473 0.926580 11.00000 0.09492 0.09151 0.06970 0.00393 0.00528 0.03850 AFIX 13 H03C 1 0.285346 0.600096 0.946827 11.00000 - 1.20000 AFIX 0 C04 2 0.333663 0.632571 0.811696 11.00000 0.09719 0.10356 0.05109 0.00928 0.01256 0.04099 AFIX 23 H04A 1 0.308049 0.615877 0.744970 11.00000 - 1.20000 H04B 1 0.370215 0.639327 0.785432 11.00000 - 1.20000 AFIX 0 C05 2 0.327524 0.669615 0.832710 11.00000 0.06024 0.09764 0.05317 0.00474 0.01130 0.02592 C06 2 0.297548 0.677805 0.752409 11.00000 0.07453 0.10571 0.06830 - 0.00726 - 0.00568 0.03938 AFIX 43 H06 1 0.278260 0.659120 0.687657 11.00000 - 1.20000 AFIX 0 C07 2 0.292676 0.715229 0.759066 11.00000 0.07721 0.11530 0.07043 0.00843 - 0.00659 0.03977 AFIX 23 H07A 1 0.255869 0.709578 0.780403 11.00000 - 1.20000 H07B 1 0.298649 0.725461 0.677410 11.00000 - 1.20000 AFIX 0 C08 2 0.333021 0.746291 0.854336 11.00000 0.06613 0.08788 0.05576 0.00778 0.00335 0.02821 AFIX 13 H08 1 0.368818 0.758703 0.817871 11.00000 - 1.20000 AFIX 0 C09 2 0.338278 0.727828 0.972132 11.00000 0.06950 0.10241 0.05572 0.00707 0.00332 0.03712 AFIX 13 H09 1 0.301151 0.713500 1.000549 11.00000 - 1.20000 AFIX 0 C10 2 0.358941 0.697042 0.945571 11.00000 0.07673 0.09316 0.04584 0.00439 0.00060 0.03403 C11 2 0.370710 0.758748 1.078161 11.00000 0.11410 0.10701 0.06885 - 0.01601 - 0.01782 0.05804 AFIX 23 H11A 1 0.408982 0.770962 1.059275 11.00000 - 1.20000 H11B 1 0.367318 0.745800 1.154452 11.00000 - 1.20000 AFIX 0 C12 2 0.352713 0.790969 1.101592 11.00000 0.11770 0.11034 0.06402 0.00593 0.00409 0.05819 AFIX 23 H12A 1 0.316460 0.779707 1.133889 11.00000 - 1.20000 H12B 1 0.377513 0.810624 1.163803 11.00000 - 1.20000 AFIX 0 C13 2 0.352268 0.810061 0.981964 11.00000 0.08530 0.09019 0.07338 0.00478 - 0.00330 0.03571 C14 2 0.315106 0.777021 0.886737 11.00000 0.06861 0.11074 0.07430 0.01559 0.00739 0.03900 AFIX 13 H14 1 0.280034 0.763586 0.925680 11.00000 - 1.20000 AFIX 0 C15 2 0.304878 0.798158 0.779059 11.00000 0.10722 0.13633 0.08459 0.01586 - 0.00205 0.06903 AFIX 23 H15A 1 0.270078 0.781797 0.734883 11.00000 - 1.20000 H15B 1 0.333657 0.805426 0.720310 11.00000 - 1.20000 AFIX 0 C16 2 0.304899 0.835208 0.847355 11.00000 0.14253 0.15456 0.12120 0.00158 - 0.01390 0.09619 AFIX 23 H16A 1 0.268731 0.833537 0.841492 11.00000 - 1.20000 H16B 1 0.330227 0.858621 0.810232 11.00000 - 1.20000 AFIX 0 C17 2 0.323009 0.836128 0.987673 11.00000 0.11042 0.13709 0.10272 0.02126 0.01198 0.06869 AFIX 13 H17 1 0.289625 0.822374 1.032529 11.00000 - 1.20000 AFIX 0 C18 2 0.410742 0.833458 0.937999 11.00000 0.08605 0.09438 0.09735 0.01087 0.00436 0.03278 AFIX 33 H18A 1 0.409462 0.845284 0.862815 11.00000 - 1.50000 H18B 1 0.426712 0.816226 0.922189 11.00000 - 1.50000 H18C 1 0.432404 0.853410 1.001660 11.00000 - 1.50000 AFIX 0 C19 2 0.421264 0.717749 0.920347 11.00000 0.07342 0.11949 0.07405 - 0.00569 - 0.00818 0.04677 AFIX 33 H19A 1 0.441130 0.735207 0.991183 11.00000 - 1.50000 H19B 1 0.426951 0.732238 0.847858 11.00000 - 1.50000 H19C 1 0.433923 0.698499 0.906534 11.00000 - 1.50000 AFIX 0 C20 2 0.352183 0.879297 1.046890 11.00000 0.12244 0.10899 0.14897 0.00759 - 0.00331 0.05281 AFIX 13 H20 1 0.383936 0.893547 0.997574 11.00000 - 1.20000 AFIX 0 C21 2 0.373839 0.881720 1.180632 11.00000 0.26209 0.15665 0.12471 - 0.02555 - 0.03815 0.11111 AFIX 33 H21A 1 0.396381 0.868760 1.182304 11.00000 - 1.50000 H21B 1 0.343732 0.869323 1.233151 11.00000 - 1.50000 H21C 1 0.395003 0.908599 1.210428 11.00000 - 1.50000 AFIX 0 C22 2 0.315610 0.899538 1.037746 11.00000 0.18536 0.17896 0.19625 - 0.01378 - 0.00491 0.12184 AFIX 23 H22A 1 0.287380 0.889105 1.097466 11.00000 - 1.20000 H22B 1 0.297752 0.893064 0.955092 11.00000 - 1.20000 AFIX 0 C23 2 0.345625 0.944234 1.061744 11.00000 0.26064 0.12867 0.42035 - 0.01590 - 0.05800 0.11845 AFIX 23 H23A 1 0.373555 0.955574 1.001867 11.00000 - 1.20000 H23B 1 0.362812 0.951597 1.145113 11.00000 - 1.20000 AFIX 0 C24 2 0.300800 0.958918 1.047039 11.00000 0.26533 0.10659 0.70778 - 0.01051 - 0.06581 0.09730 AFIX 23 H24A 1 0.270708 0.940548 0.991728 11.00000 - 1.20000 H24B 1 0.286668 0.961186 1.127559 11.00000 - 1.20000 AFIX 0 C25 2 0.327770 0.998291 0.993290 11.00000 0.62639 0.28384 1.43826 0.14731 - 0.74330 - 0.01666 AFIX 13 H25 1 0.357501 1.003384 0.936916 11.00000 - 1.20000 AFIX 0 C26 2 0.274878 0.993096 0.939595 11.00000 1.03230 0.41538 1.49957 - 0.22641 - 0.86090 0.37167 AFIX 33 H26A 1 0.267245 1.013442 0.974721 11.00000 - 1.50000 H26B 1 0.246426 0.968201 0.958520 11.00000 - 1.50000 H26C 1 0.276662 0.994276 0.850724 11.00000 - 1.50000 AFIX 0 C27 2 0.342979 1.013676 1.133513 11.00000 0.45881 0.24556 1.52932 - 0.23162 - 0.40145 0.18334 AFIX 33 H27A 1 0.339572 1.037224 1.148058 11.00000 - 1.50000 H27B 1 0.379908 1.018939 1.153234 11.00000 - 1.50000 H27C 1 0.318796 0.994312 1.185355 11.00000 - 1.50000 AFIX 0 RESI mol 14 ! F2 O03 3 0.374506 0.585851 0.369709 11.00000 0.15347 0.08548 0.09672 - 0.00633 0.01104 0.05649 REM AFIX 148 H03 1 0.348827 0.572670 0.440289 11.00000 - 1.20000 REM AFIX 0 C01 2 0.388582 0.681897 0.509712 11.00000 0.09106 0.08323 0.06931 0.01038 0.02594 0.04352 AFIX 23 H01A 1 0.382969 0.689839 0.593385 11.00000 - 1.20000 H01B 1 0.361989 0.683641 0.453662 11.00000 - 1.20000 AFIX 0 C02 2 0.377809 0.639484 0.506088 11.00000 0.11427 0.09059 0.07664 0.01798 0.01938 0.05825 AFIX 23 H02A 1 0.402409 0.636951 0.566172 11.00000 - 1.20000 H02B 1 0.340687 0.623250 0.528824 11.00000 - 1.20000 AFIX 0 C03 2 0.386027 0.625938 0.378030 11.00000 0.09918 0.09317 0.06869 0.00838 0.01134 0.05282 AFIX 13 H03C 1 0.361640 0.629285 0.318022 11.00000 - 1.20000 AFIX 0 C04 2 0.444280 0.650985 0.345678 11.00000 0.10453 0.10085 0.07459 0.00211 0.01000 0.06504 AFIX 23 H04A 1 0.449420 0.643197 0.261395 11.00000 - 1.20000 H04B 1 0.468564 0.646671 0.401791 11.00000 - 1.20000 AFIX 0 C05 2 0.459404 0.694354 0.354897 11.00000 0.06809 0.09455 0.05842 0.00477 0.00856 0.04011 C06 2 0.484344 0.716674 0.264811 11.00000 0.08903 0.10231 0.07941 - 0.00124 0.01800 0.05093 AFIX 43 H06 1 0.491804 0.704666 0.195321 11.00000 - 1.20000 AFIX 0 C07 2 0.502176 0.760246 0.263274 11.00000 0.08624 0.12559 0.08629 0.01216 0.03166 0.04888 AFIX 23 H07A 1 0.480243 0.764319 0.199916 11.00000 - 1.20000 H07B 1 0.539954 0.773369 0.240780 11.00000 - 1.20000 AFIX 0 C08 2 0.496444 0.778796 0.391563 11.00000 0.07443 0.08990 0.06871 0.00673 0.01044 0.03374 AFIX 13 H08 1 0.528916 0.785718 0.445942 11.00000 - 1.20000 AFIX 0 C09 2 0.445829 0.749586 0.452166 11.00000 0.07626 0.09018 0.04959 0.00695 0.00861 0.04018 AFIX 13 H09 1 0.414637 0.743606 0.394572 11.00000 - 1.20000 AFIX 0 C10 2 0.445634 0.710462 0.473661 11.00000 0.07127 0.08909 0.05407 - 0.00193 0.00040 0.04149 C11 2 0.437155 0.769362 0.572070 11.00000 0.11994 0.08797 0.08086 0.01391 0.03611 0.05360 AFIX 23 H11A 1 0.467285 0.775532 0.631665 11.00000 - 1.20000 H11B 1 0.403949 0.751154 0.608278 11.00000 - 1.20000 AFIX 0 C12 2 0.432948 0.807551 0.550292 11.00000 0.11812 0.11003 0.09830 0.00841 0.03868 0.06496 AFIX 23 H12A 1 0.401091 0.801357 0.496265 11.00000 - 1.20000 H12B 1 0.428699 0.819127 0.629384 11.00000 - 1.20000 AFIX 0 C13 2 0.483552 0.836324 0.491283 11.00000 0.09000 0.07860 0.08473 0.01271 0.01175 0.03308 C14 2 0.490181 0.814814 0.371127 11.00000 0.08597 0.08913 0.07466 0.01982 0.02091 0.03758 AFIX 13 H14 1 0.456071 0.805817 0.320794 11.00000 - 1.20000 AFIX 0 C15 2 0.533450 0.846681 0.301935 11.00000 0.16124 0.08958 0.13550 0.02372 0.07171 0.04485 AFIX 23 H15A 1 0.529289 0.839585 0.212853 11.00000 - 1.20000 H15B 1 0.569783 0.851992 0.331537 11.00000 - 1.20000 AFIX 0 C16 2 0.522748 0.883035 0.332995 11.00000 0.19228 0.09697 0.11923 0.03234 0.05645 0.05474 AFIX 23 H16A 1 0.509463 0.889761 0.258769 11.00000 - 1.20000 H16B 1 0.556086 0.905448 0.365149 11.00000 - 1.20000 AFIX 0 C17 2 0.478293 0.870409 0.434880 11.00000 0.12667 0.08783 0.09101 0.00700 0.00927 0.05584 AFIX 13 H17 1 0.442566 0.859210 0.390017 11.00000 - 1.20000 AFIX 0 C18 2 0.533592 0.851469 0.581465 11.00000 0.14738 0.10114 0.11720 - 0.01924 - 0.03592 0.04284 AFIX 33 H18A 1 0.565070 0.869668 0.541666 11.00000 - 1.50000 H18B 1 0.539441 0.829993 0.604568 11.00000 - 1.50000 H18C 1 0.527690 0.864257 0.654795 11.00000 - 1.50000 AFIX 0 C19 2 0.488212 0.715042 0.579049 11.00000 0.10615 0.13327 0.08531 - 0.00789 - 0.02872 0.07446 AFIX 33 H19A 1 0.480022 0.725017 0.655519 11.00000 - 1.50000 H19B 1 0.524158 0.732834 0.556118 11.00000 - 1.50000 H19C 1 0.486646 0.690093 0.590331 11.00000 - 1.50000 AFIX 0 C20 2 0.482944 0.905650 0.520318 11.00000 0.15761 0.10162 0.11219 0.01099 0.01801 0.05766 AFIX 13 H20 1 0.519177 0.918198 0.563087 11.00000 - 1.20000 AFIX 0 C21 2 0.439868 0.891976 0.618974 11.00000 0.31928 0.12310 0.15932 0.03308 0.10448 0.13248 AFIX 33 H21A 1 0.444194 0.873238 0.666569 11.00000 - 1.50000 H21B 1 0.404083 0.880177 0.578554 11.00000 - 1.50000 H21C 1 0.444344 0.913948 0.673601 11.00000 - 1.50000 AFIX 0 C22 2 0.476687 0.935507 0.443410 11.00000 0.21598 0.09584 0.16288 0.02133 0.01154 0.08252 AFIX 23 H22A 1 0.440594 0.923334 0.402206 11.00000 - 1.20000 H22B 1 0.503119 0.942706 0.379059 11.00000 - 1.20000 AFIX 0 C23 2 0.484437 0.972621 0.519534 11.00000 0.34339 0.10592 0.20406 - 0.00782 0.01310 0.11132 AFIX 23 H23A 1 0.460258 0.965637 0.588422 11.00000 - 1.20000 H23B 1 0.521693 0.986506 0.554026 11.00000 - 1.20000 AFIX 0 C24 2 0.472369 0.999092 0.438920 11.00000 0.41267 0.15506 0.18726 0.04929 0.02918 0.18001 AFIX 23 H24A 1 0.499287 1.007886 0.375741 11.00000 - 1.20000 H24B 1 0.436978 0.983669 0.396055 11.00000 - 1.20000 AFIX 0 C25 2 0.472139 1.033887 0.504611 11.00000 0.57032 0.29083 0.34151 0.11454 0.15584 0.33509 AFIX 13 H25 1 0.509527 1.052203 0.534154 11.00000 - 1.20000 AFIX 0 C26 2 0.454137 1.051630 0.405896 11.00000 0.82803 0.45502 0.40238 0.19205 0.28988 0.52951 AFIX 33 H26A 1 0.479857 1.059011 0.341264 11.00000 - 1.50000 H26B 1 0.452150 1.074307 0.441698 11.00000 - 1.50000 H26C 1 0.418814 1.032995 0.371181 11.00000 - 1.50000 AFIX 0 C27 2 0.438854 1.025320 0.604830 11.00000 0.64470 0.39158 0.24065 - 0.01278 0.10371 0.33022 AFIX 33 H27A 1 0.441454 1.049058 0.644826 11.00000 - 1.50000 H27B 1 0.450228 1.012319 0.663321 11.00000 - 1.50000 H27C 1 0.401754 1.008632 0.575977 11.00000 - 1.50000 AFIX 0 RESI mol 15 ! G2 O03 3 0.162489 0.448510 0.808209 11.00000 0.12042 0.09570 0.11631 0.00679 0.00349 0.06587 REM AFIX 148 H03 1 0.145067 0.427635 0.874202 11.00000 - 1.20000 REM AFIX 0 C01 2 0.177424 0.548721 0.763130 11.00000 0.06691 0.08554 0.07542 0.00878 0.00273 0.03088 AFIX 23 H01A 1 0.193308 0.565174 0.695219 11.00000 - 1.20000 H01B 1 0.198049 0.562784 0.839479 11.00000 - 1.20000 AFIX 0 C02 2 0.183441 0.511306 0.740341 11.00000 0.08462 0.08912 0.09428 0.00537 0.00820 0.04358 AFIX 23 H02A 1 0.167121 0.498816 0.658820 11.00000 - 1.20000 H02B 1 0.221884 0.517916 0.740857 11.00000 - 1.20000 AFIX 0 C03 2 0.156509 0.483453 0.838209 11.00000 0.09666 0.08294 0.07955 - 0.01124 - 0.00143 0.04790 AFIX 13 H03C 1 0.175723 0.495511 0.918876 11.00000 - 1.20000 AFIX 0 C04 2 0.097261 0.474440 0.847965 11.00000 0.09259 0.08209 0.08094 0.00682 - 0.00301 0.04751 AFIX 23 H04A 1 0.082331 0.458762 0.918025 11.00000 - 1.20000 H04B 1 0.076723 0.459339 0.772762 11.00000 - 1.20000 AFIX 0 C05 2 0.090865 0.511362 0.865415 11.00000 0.05691 0.07109 0.06220 0.00377 - 0.00448 0.01986 C06 2 0.061397 0.514970 0.953019 11.00000 0.06780 0.07107 0.06275 0.01575 - 0.00280 0.02165 AFIX 43 H06 1 0.046651 0.494919 1.006147 11.00000 - 1.20000 AFIX 0 C07 2 0.048878 0.549237 0.976323 11.00000 0.07234 0.08758 0.05987 0.01980 0.01448 0.02682 AFIX 23 H07A 1 0.010142 0.539415 0.988220 11.00000 - 1.20000 H07B 1 0.068471 0.564344 1.052384 11.00000 - 1.20000 AFIX 0 C08 2 0.064590 0.575365 0.870303 11.00000 0.06132 0.09122 0.04822 0.01317 - 0.00054 0.03321 AFIX 13 H08 1 0.036413 0.563291 0.802614 11.00000 - 1.20000 AFIX 0 C09 2 0.119770 0.581060 0.820544 11.00000 0.05769 0.07460 0.05041 0.00940 - 0.00022 0.02395 AFIX 13 H09 1 0.146064 0.591280 0.892312 11.00000 - 1.20000 AFIX 0 C10 2 0.118014 0.541676 0.773674 11.00000 0.07359 0.06710 0.05678 0.00206 0.00115 0.02652 C11 2 0.140399 0.612389 0.727065 11.00000 0.07914 0.08135 0.07560 0.02098 0.02183 0.03465 AFIX 23 H11A 1 0.117376 0.602321 0.651072 11.00000 - 1.20000 H11B 1 0.177070 0.617491 0.706336 11.00000 - 1.20000 AFIX 0 C12 2 0.141309 0.650914 0.773352 11.00000 0.07333 0.08103 0.07376 0.01606 0.01603 0.02846 AFIX 23 H12A 1 0.167833 0.662892 0.843000 11.00000 - 1.20000 H12B 1 0.152611 0.668552 0.707077 11.00000 - 1.20000 AFIX 0 C13 2 0.085710 0.644946 0.814290 11.00000 0.06464 0.07184 0.05573 0.00552 - 0.00123 0.02794 C14 2 0.068405 0.614737 0.913505 11.00000 0.06014 0.06696 0.06241 0.00485 0.00122 0.02351 AFIX 13 H14 1 0.097130 0.625809 0.980261 11.00000 - 1.20000 AFIX 0 C15 2 0.017896 0.616028 0.967907 11.00000 0.07605 0.10815 0.09190 0.01246 0.02319 0.04666 AFIX 23 H15A 1 0.013073 0.607946 1.052432 11.00000 - 1.20000 H15B 1 - 0.014841 0.599291 0.916975 11.00000 - 1.20000 AFIX 0 C16 2 0.030786 0.659458 0.965672 11.00000 0.09396 0.09841 0.10074 0.01521 0.00843 0.05343 AFIX 23 H16A 1 0.036317 0.671510 1.049999 11.00000 - 1.20000 H16B 1 0.000897 0.661641 0.924210 11.00000 - 1.20000 AFIX 0 C17 2 0.083850 0.679711 0.892857 11.00000 0.07946 0.08537 0.07673 0.01565 0.00506 0.04355 AFIX 13 H17 1 0.114548 0.689714 0.954743 11.00000 - 1.20000 AFIX 0 C18 2 0.044547 0.631827 0.701257 11.00000 0.10098 0.10893 0.06651 0.00250 - 0.02262 0.04817 AFIX 33 H18A 1 0.056957 0.651641 0.642951 11.00000 - 1.50000 H18B 1 0.009511 0.627727 0.728960 11.00000 - 1.50000 H18C 1 0.041542 0.607946 0.661481 11.00000 - 1.50000 AFIX 0 C19 2 0.087138 0.526615 0.644096 11.00000 0.09063 0.10009 0.05845 - 0.00131 - 0.00784 0.05041 AFIX 33 H19A 1 0.104263 0.545982 0.585626 11.00000 - 1.50000 H19B 1 0.049867 0.521601 0.651226 11.00000 - 1.50000 H19C 1 0.088210 0.502958 0.615384 11.00000 - 1.50000 AFIX 0 C20 2 0.086861 0.715238 0.828177 11.00000 0.10144 0.10256 0.10193 0.01477 - 0.00038 0.05241 AFIX 13 H20 1 0.056380 0.704769 0.765636 11.00000 - 1.20000 AFIX 0 C21 2 0.137909 0.735623 0.756858 11.00000 0.19342 0.09906 0.14148 0.05361 0.06860 0.07498 AFIX 33 H21A 1 0.137048 0.757075 0.717965 11.00000 - 1.50000 H21B 1 0.139703 0.717544 0.694001 11.00000 - 1.50000 H21C 1 0.169403 0.745200 0.813304 11.00000 - 1.50000 AFIX 0 C22 2 0.079425 0.746303 0.911986 11.00000 0.12410 0.19742 0.12630 0.01091 0.02411 0.07456 AFIX 23 H22A 1 0.082857 0.767280 0.861825 11.00000 - 1.20000 H22B 1 0.042811 0.734568 0.942284 11.00000 - 1.20000 AFIX 0 C23 2 0.117949 0.762506 1.017034 11.00000 0.25696 0.26148 0.12830 - 0.02238 - 0.03267 0.20064 AFIX 23 H23A 1 0.154456 0.776105 0.987037 11.00000 - 1.20000 H23B 1 0.116505 0.741451 1.064175 11.00000 - 1.20000 AFIX 0 C24 2 0.106399 0.792175 1.107555 11.00000 0.28219 0.19028 0.23068 - 0.00160 0.03351 0.12753 AFIX 23 H24A 1 0.070855 0.777686 1.141382 11.00000 - 1.20000 H24B 1 0.133215 0.801318 1.177024 11.00000 - 1.20000 AFIX 0 C25 2 0.107373 0.825078 1.055449 11.00000 0.21912 0.18204 0.18042 - 0.00551 0.02188 0.12418 AFIX 13 H25 1 0.081788 0.816962 0.982558 11.00000 - 1.20000 AFIX 0 C26 2 0.093600 0.850451 1.153550 11.00000 0.47212 0.24913 0.23383 - 0.01649 0.08228 0.24375 AFIX 33 H26A 1 0.097783 0.873785 1.117834 11.00000 - 1.50000 H26B 1 0.117925 0.857278 1.225930 11.00000 - 1.50000 H26C 1 0.056632 0.835875 1.177144 11.00000 - 1.50000 AFIX 0 C27 2 0.163863 0.851699 1.019515 11.00000 0.17699 0.18565 0.56490 0.01110 0.07169 0.01178 AFIX 33 H27A 1 0.164361 0.874520 0.987495 11.00000 - 1.50000 H27B 1 0.174915 0.838409 0.956519 11.00000 - 1.50000 H27C 1 0.188569 0.859254 1.091465 11.00000 - 1.50000 AFIX 0 RESI mol 16 ! H2 O03 3 0.135042 0.447135 0.302803 11.00000 0.17607 0.10071 0.10625 0.01338 0.01003 0.08690 REM AFIX 148 H03 1 0.122308 0.430832 0.371389 11.00000 - 1.20000 REM AFIX 0 C01 2 0.209727 0.555775 0.379186 11.00000 0.09889 0.10320 0.06926 0.00083 - 0.00569 0.06717 AFIX 23 H01A 1 0.248259 0.573708 0.376388 11.00000 - 1.20000 H01B 1 0.199285 0.557075 0.464442 11.00000 - 1.20000 AFIX 0 C02 2 0.201244 0.515006 0.343802 11.00000 0.14150 0.12962 0.09986 - 0.00089 - 0.01518 0.09757 AFIX 23 H02A 1 0.214787 0.514097 0.261539 11.00000 - 1.20000 H02B 1 0.222025 0.508227 0.402539 11.00000 - 1.20000 AFIX 0 C03 2 0.142671 0.485994 0.343271 11.00000 0.15154 0.10283 0.06818 - 0.00300 0.00374 0.08138 AFIX 13 H03C 1 0.129343 0.485844 0.427331 11.00000 - 1.20000 AFIX 0 C04 2 0.109423 0.496147 0.252827 11.00000 0.10285 0.09765 0.07555 0.00148 - 0.00209 0.05154 AFIX 23 H04A 1 0.071044 0.477996 0.256889 11.00000 - 1.20000 H04B 1 0.120178 0.493786 0.168490 11.00000 - 1.20000 AFIX 0 C05 2 0.118042 0.537849 0.284123 11.00000 0.08500 0.09316 0.05163 0.00617 0.00384 0.04852 C06 2 0.075219 0.543918 0.302033 11.00000 0.07682 0.09733 0.06624 0.02314 0.01544 0.03245 AFIX 43 H06 1 0.040907 0.522408 0.299581 11.00000 - 1.20000 AFIX 0 C07 2 0.079165 0.584416 0.326543 11.00000 0.06783 0.09209 0.07201 0.01845 0.00826 0.03685 AFIX 23 H07A 1 0.071830 0.587972 0.413099 11.00000 - 1.20000 H07B 1 0.051477 0.586343 0.274796 11.00000 - 1.20000 AFIX 0 C08 2 0.135111 0.616822 0.299400 11.00000 0.06395 0.09210 0.05769 0.01011 0.00634 0.03683 AFIX 13 H08 1 0.138141 0.618240 0.208927 11.00000 - 1.20000 AFIX 0 C09 2 0.180100 0.607666 0.353338 11.00000 0.06692 0.08943 0.05675 0.01304 0.00596 0.04091 AFIX 13 H09 1 0.173734 0.604043 0.442138 11.00000 - 1.20000 AFIX 0 C10 2 0.176600 0.569379 0.292823 11.00000 0.07871 0.09163 0.04314 0.00603 0.00646 0.04912 C11 2 0.237044 0.642695 0.345210 11.00000 0.06254 0.09374 0.09424 - 0.00687 - 0.00131 0.03969 AFIX 23 H11A 1 0.263832 0.637369 0.388232 11.00000 - 1.20000 H11B 1 0.246036 0.645283 0.258257 11.00000 - 1.20000 AFIX 0 C12 2 0.241297 0.681409 0.401230 11.00000 0.07764 0.09321 0.08875 - 0.00288 - 0.01583 0.04693 AFIX 23 H12A 1 0.277382 0.702284 0.389226 11.00000 - 1.20000 H12B 1 0.236206 0.680082 0.490227 11.00000 - 1.20000 AFIX 0 C13 2 0.197264 0.690450 0.338292 11.00000 0.07061 0.09220 0.06376 0.00852 0.00129 0.04869 C14 2 0.142955 0.655597 0.358230 11.00000 0.06124 0.08791 0.06205 0.01333 0.00881 0.04482 AFIX 13 H14 1 0.141529 0.653080 0.448446 11.00000 - 1.20000 AFIX 0 C15 2 0.100140 0.669583 0.324181 11.00000 0.08511 0.10536 0.10840 0.01806 - 0.00363 0.06071 AFIX 23 H15A 1 0.066886 0.655955 0.367856 11.00000 - 1.20000 H15B 1 0.091354 0.665726 0.235054 11.00000 - 1.20000 AFIX 0 C16 2 0.130051 0.714218 0.368917 11.00000 0.08902 0.10529 0.10550 0.01875 - 0.00837 0.05184 AFIX 23 H16A 1 0.128147 0.729630 0.302799 11.00000 - 1.20000 H16B 1 0.112800 0.719306 0.440857 11.00000 - 1.20000 AFIX 0 C17 2 0.190681 0.725255 0.403809 11.00000 0.06818 0.08963 0.07891 0.00660 0.00098 0.03958 AFIX 13 H17 1 0.192903 0.723010 0.493820 11.00000 - 1.20000 AFIX 0 C18 2 0.207829 0.697149 0.198136 11.00000 0.08877 0.11119 0.06774 0.01123 0.00660 0.03478 AFIX 33 H18A 1 0.242769 0.719203 0.190684 11.00000 - 1.50000 H18B 1 0.179832 0.702021 0.161080 11.00000 - 1.50000 H18C 1 0.207413 0.674363 0.156034 11.00000 - 1.50000 AFIX 0 C19 2 0.199625 0.574245 0.161322 11.00000 0.10117 0.10319 0.06879 0.00722 0.02305 0.05118 AFIX 33 H19A 1 0.236671 0.594492 0.166286 11.00000 - 1.50000 H19B 1 0.177965 0.581109 0.106877 11.00000 - 1.50000 H19C 1 0.198544 0.550156 0.129101 11.00000 - 1.50000 AFIX 0 C20 2 0.229030 0.767779 0.381643 11.00000 0.09839 0.08913 0.08907 0.01059 - 0.00051 0.05146 AFIX 13 H20 1 0.225058 0.771492 0.293366 11.00000 - 1.20000 AFIX 0 C21 2 0.289740 0.778230 0.412050 11.00000 0.09679 0.10774 0.08698 0.00218 0.00433 0.04083 AFIX 33 H21A 1 0.312558 0.805106 0.398114 11.00000 - 1.50000 H21B 1 0.299909 0.761937 0.359040 11.00000 - 1.50000 H21C 1 0.294213 0.774097 0.497759 11.00000 - 1.50000 AFIX 0 C22 2 0.212707 0.795061 0.460494 11.00000 0.11462 0.09048 0.13195 0.00040 0.01218 0.05560 AFIX 23 H22A 1 0.174241 0.786866 0.442730 11.00000 - 1.20000 H22B 1 0.217161 0.791659 0.547895 11.00000 - 1.20000 AFIX 0 C23 2 0.244037 0.837974 0.440926 11.00000 0.16162 0.09071 0.25604 0.00557 0.02802 0.05253 AFIX 23 H23A 1 0.238090 0.842328 0.355325 11.00000 - 1.20000 H23B 1 0.282788 0.846718 0.456340 11.00000 - 1.20000 AFIX 0 C24 2 0.224401 0.861664 0.532166 11.00000 0.20037 0.13415 0.28464 0.00643 0.04907 0.10768 AFIX 23 H24A 1 0.191443 0.861294 0.497549 11.00000 - 1.20000 H24B 1 0.216474 0.850164 0.611785 11.00000 - 1.20000 AFIX 0 C25 2 0.271087 0.904595 0.550374 11.00000 0.64211 0.16521 0.45171 0.08647 0.32452 0.24528 AFIX 13 H25 1 0.305427 0.908559 0.591414 11.00000 - 1.20000 AFIX 0 C26 2 0.274441 0.919891 0.431945 11.00000 0.79151 0.19025 0.60068 0.11397 0.38192 0.19137 AFIX 33 H26A 1 0.300721 0.946969 0.438039 11.00000 - 1.50000 H26B 1 0.239376 0.917272 0.405913 11.00000 - 1.50000 H26C 1 0.285490 0.905757 0.371955 11.00000 - 1.50000 AFIX 0 C27 2 0.238663 0.921829 0.619329 11.00000 0.40545 0.21689 0.56347 - 0.06594 0.05932 0.12049 AFIX 33 H27A 1 0.232373 0.912830 0.701681 11.00000 - 1.50000 H27B 1 0.204295 0.913793 0.574863 11.00000 - 1.50000 H27C 1 0.258775 0.949786 0.625140 11.00000 - 1.50000 HKLF 4

REM chol37.coord.SHELX REM R1 = 0.0637 for 16847 F_o > 4sig(F_o) and 0.0680 for all 18051 data REM 4091 parameters refined using 482 restraints

END

WGHT 0.0640 3.5007 REM Highest difference peak 0.173, deepest hole -0.159, 1-σ level 0.031 Q1 1 0.9233 0.2200 0.5381 11.00000 0.05 0.17 Q2 1 0.8834 0.2409 0.6434 11.00000 0.05 0.13 Q3 1 0.5171 0.6198 0.4974 11.00000 0.05 0.12 Q4 1 0.5777 0.6035 1.1328 11.00000 0.05 0.12 Q5 1 0.7832 0.2983 0.2678 11.00000 0.05 0.11 Q6 1 0.3611 0.1248 0.3940 11.00000 0.05 0.11 Q7 1 0.2398 0.4203 - 0.0966 11.00000 0.05 0.11 Q8 1 0.2179 0.9213 0.6466 11.00000 0.05 0.11 Q9 1 0.4889 0.5151 0.1779 11.00000 0.05 0.11 Q10 1 0.5599 0.7410 0.1602 11.00000 0.05 0.11 Q11 1 0.6325 0.5405 0.5677 11.00000 0.05 0.11 Q12 1 0.7210 0.3780 0.2296 11.00000 0.05 0.10 Q13 1 0.4418 0.6049 1.0939 11.00000 0.05 0.10 Q14 1 0.7396 0.2984 - 0.1888 11.00000 0.05 0.10 Q15 1 0.3165 0.6217 0.5536 11.00000 0.05 0.10 Q16 1 0.1589 0.7202 0.0985 11.00000 0.05 0.10 Q17 1 0.2411 0.5807 0.1526 11.00000 0.05 0.10 Q18 1 0.0392 0.5838 0.1597 11.00000 0.05 0.10 Q19 1 0.7581 0.3005 0.3565 11.00000 0.05 0.10 Q20 1 0.1778 0.4811 1.0201 11.00000 0.05 0.10

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O03_1	0.237 (8)	0.116 (6)	0.068 (4)	0.110 (6)	0.002 (5)	−0.004 (4)
C01_1	0.112 (6)	0.103 (7)	0.047 (5)	0.048 (6)	0.002 (4)	−0.003 (4)
C02_1	0.112 (7)	0.105 (8)	0.059 (5)	0.054 (6)	0.005 (4)	0.004 (5)
C03_1	0.113 (7)	0.086 (7)	0.071 (6)	0.050 (6)	0.003 (5)	0.008 (5)
C04_1	0.109 (6)	0.104 (7)	0.054 (5)	0.056 (6)	−0.008 (4)	0.000 (5)
C05_1	0.088 (5)	0.083 (6)	0.051 (5)	0.035 (5)	−0.004 (4)	0.006 (4)
C06_1	0.087 (5)	0.105 (7)	0.072 (6)	0.041 (5)	0.014 (4)	0.021 (5)
C07_1	0.097 (6)	0.104 (7)	0.068 (5)	0.046 (6)	0.014 (4)	0.008 (5)
C08_1	0.076 (5)	0.098 (7)	0.057 (5)	0.044 (5)	0.001 (4)	0.003 (4)
C09_1	0.082 (5)	0.089 (6)	0.054 (5)	0.035 (5)	−0.001 (4)	0.009 (4)
C10_1	0.080 (5)	0.082 (6)	0.048 (4)	0.037 (4)	0.003 (3)	0.004 (4)
C11_1	0.124 (7)	0.096 (7)	0.060 (5)	0.052 (6)	0.023 (5)	0.012 (5)
C12_1	0.117 (7)	0.098 (7)	0.065 (5)	0.055 (6)	0.006 (4)	0.020 (5)
C13_1	0.087 (5)	0.093 (7)	0.065 (5)	0.049 (5)	−0.003 (4)	−0.001 (4)
C14_1	0.089 (5)	0.098 (7)	0.059 (5)	0.049 (5)	−0.003 (4)	0.000 (4)
C15_1	0.113 (7)	0.113 (8)	0.085 (6)	0.066 (6)	0.012 (5)	0.008 (6)
C16_1	0.157 (10)	0.121 (9)	0.121 (9)	0.088 (8)	0.028 (7)	0.021 (7)
C17_1	0.105 (7)	0.114 (9)	0.115 (8)	0.063 (7)	0.002 (6)	0.012 (7)
C18_1	0.091 (6)	0.105 (8)	0.099 (7)	0.034 (6)	−0.010 (5)	−0.007 (6)
C19_1	0.092 (6)	0.115 (8)	0.075 (6)	0.060 (6)	0.001 (4)	0.002 (5)
C20_1	0.135 (9)	0.105 (9)	0.141 (10)	0.059 (8)	0.012 (8)	0.015 (8)
C21_1	0.296 (18)	0.152 (12)	0.169 (13)	0.141 (13)	0.096 (12)	0.072 (10)
C22_1	0.176 (13)	0.156 (13)	0.212 (14)	0.111 (11)	0.025 (10)	0.046 (11)
C23_1	0.25 (2)	0.124 (13)	0.41 (3)	0.118 (14)	0.034 (18)	0.046 (15)
C24_1	0.28 (3)	0.16 (2)	0.74 (6)	0.13 (2)	0.04 (3)	0.05 (3)
C25_1	0.39 (5)	0.35 (6)	1.21 (12)	0.22 (5)	0.26 (7)	−0.09 (6)
C26_1	0.89 (11)	0.45 (6)	1.63 (17)	0.43 (7)	0.62 (12)	0.07 (7)
C27_1	0.85 (11)	0.25 (4)	1.53 (16)	0.21 (5)	0.43 (11)	0.28 (7)
O03_2	0.152 (6)	0.104 (5)	0.086 (4)	0.081 (5)	0.010 (4)	0.022 (4)
C01_2	0.083 (5)	0.079 (6)	0.072 (5)	0.042 (5)	−0.012 (4)	0.001 (4)
C02_2	0.094 (5)	0.090 (6)	0.061 (5)	0.047 (5)	0.004 (4)	0.008 (4)
C03_2	0.096 (6)	0.099 (7)	0.055 (5)	0.056 (5)	0.001 (4)	0.017 (4)
C04_2	0.101 (6)	0.114 (8)	0.071 (5)	0.069 (6)	−0.003 (4)	0.012 (5)
C05_2	0.075 (5)	0.101 (7)	0.066 (5)	0.053 (5)	−0.003 (4)	0.012 (5)
C06_2	0.108 (7)	0.137 (9)	0.073 (6)	0.077 (7)	−0.015 (5)	0.012 (6)
C07_2	0.109 (7)	0.121 (8)	0.071 (6)	0.052 (6)	−0.028 (5)	0.001 (6)
C08_2	0.072 (5)	0.117 (8)	0.064 (5)	0.041 (5)	−0.011 (4)	0.002 (5)
C09_2	0.064 (4)	0.104 (7)	0.052 (4)	0.039 (4)	0.000 (3)	0.013 (4)
C10_2	0.072 (4)	0.092 (6)	0.054 (4)	0.042 (4)	0.003 (3)	0.017 (4)
C11_2	0.121 (7)	0.096 (8)	0.085 (7)	0.041 (6)	−0.033 (5)	0.002 (6)
C12_2	0.111 (7)	0.098 (8)	0.096 (7)	0.051 (6)	−0.022 (5)	0.013 (6)
C13_2	0.090 (6)	0.086 (7)	0.080 (6)	0.033 (5)	0.002 (4)	0.014 (5)
C14_2	0.107 (6)	0.093 (7)	0.069 (6)	0.047 (6)	−0.015 (5)	0.000 (5)
C15_2	0.188 (12)	0.110 (10)	0.116 (9)	0.070 (9)	−0.060 (8)	−0.016 (7)
C16_2	0.185 (12)	0.116 (10)	0.106 (8)	0.070 (9)	−0.025 (8)	−0.004 (7)
C17_2	0.131 (8)	0.103 (8)	0.081 (7)	0.050 (7)	0.003 (6)	0.011 (6)
C18_2	0.120 (8)	0.097 (8)	0.120 (8)	0.027 (7)	0.033 (6)	0.023 (6)
C19_2	0.097 (6)	0.125 (8)	0.088 (6)	0.049 (6)	0.037 (5)	0.031 (6)
C20_2	0.170 (11)	0.091 (8)	0.099 (8)	0.046 (8)	−0.005 (7)	0.002 (7)
C21_2	0.309 (19)	0.133 (11)	0.135 (11)	0.143 (12)	−0.053 (11)	−0.018 (8)
C22_2	0.277 (18)	0.141 (12)	0.143 (11)	0.134 (13)	0.020 (11)	−0.002 (9)
C23_2	0.38 (2)	0.115 (12)	0.183 (15)	0.136 (15)	0.013 (15)	0.005 (10)
C24_2	0.56 (4)	0.22 (2)	0.177 (17)	0.26 (2)	0.014 (19)	−0.025 (14)
C25_2	0.57 (4)	0.34 (3)	0.26 (3)	0.37 (3)	−0.14 (3)	−0.12 (3)
C26_2	0.95 (7)	0.44 (4)	0.29 (3)	0.54 (5)	−0.07 (4)	−0.06 (3)
C27_2	0.92 (8)	0.35 (3)	0.21 (2)	0.39 (4)	−0.15 (3)	−0.02 (2)
O03_3	0.167 (6)	0.091 (5)	0.092 (5)	0.079 (5)	0.000 (4)	0.004 (4)
C01_3	0.127 (7)	0.094 (7)	0.081 (6)	0.068 (6)	−0.038 (5)	−0.012 (5)
C02_3	0.156 (9)	0.108 (8)	0.087 (7)	0.086 (7)	−0.044 (6)	−0.017 (6)
C03_3	0.120 (7)	0.076 (6)	0.070 (6)	0.054 (6)	0.002 (5)	0.013 (5)
C04_3	0.099 (6)	0.091 (7)	0.071 (6)	0.039 (5)	0.007 (4)	0.000 (5)
C05_3	0.071 (4)	0.077 (6)	0.057 (5)	0.031 (4)	0.008 (3)	0.004 (4)
C06_3	0.066 (4)	0.088 (6)	0.064 (5)	0.029 (4)	−0.006 (4)	−0.004 (4)
C07_3	0.070 (4)	0.097 (7)	0.055 (5)	0.036 (5)	−0.002 (3)	0.003 (4)
C08_3	0.063 (4)	0.083 (6)	0.051 (4)	0.033 (4)	0.003 (3)	0.005 (4)
C09_3	0.079 (5)	0.076 (6)	0.051 (4)	0.039 (4)	−0.007 (3)	−0.005 (4)
C10_3	0.090 (5)	0.084 (6)	0.053 (5)	0.040 (5)	0.000 (4)	0.001 (4)
C11_3	0.120 (7)	0.084 (6)	0.066 (5)	0.056 (6)	−0.029 (5)	−0.014 (5)
C12_3	0.097 (6)	0.089 (7)	0.079 (6)	0.053 (5)	−0.015 (4)	−0.003 (5)
C13_3	0.080 (5)	0.086 (6)	0.070 (5)	0.044 (5)	0.003 (4)	0.002 (4)
C14_3	0.055 (4)	0.100 (7)	0.056 (5)	0.037 (4)	−0.005 (3)	0.007 (4)
C15_3	0.078 (5)	0.101 (7)	0.110 (7)	0.044 (5)	−0.022 (5)	−0.002 (6)
C16_3	0.101 (7)	0.095 (7)	0.124 (8)	0.053 (6)	−0.030 (6)	0.002 (6)
C17_3	0.094 (6)	0.082 (7)	0.085 (6)	0.047 (5)	−0.013 (5)	−0.003 (5)
C18_3	0.124 (8)	0.123 (9)	0.097 (7)	0.065 (7)	0.049 (6)	0.022 (6)
C19_3	0.176 (10)	0.111 (8)	0.073 (6)	0.077 (7)	0.047 (6)	0.031 (6)
C20_3	0.138 (9)	0.103 (9)	0.114 (8)	0.073 (7)	−0.009 (6)	0.012 (6)
C21_3	0.187 (12)	0.128 (10)	0.154 (11)	0.096 (9)	−0.059 (9)	−0.046 (8)
C22_3	0.249 (18)	0.089 (10)	0.282 (19)	0.082 (11)	−0.151 (15)	−0.023 (11)
C23_3	0.42 (3)	0.23 (2)	0.47 (4)	−0.14 (2)	−0.30 (3)	0.19 (3)
C24_3	0.52 (4)	0.25 (3)	0.40 (4)	0.16 (3)	−0.24 (4)	0.04 (2)
C25_3	0.43 (5)	0.29 (4)	0.21 (3)	0.03 (3)	−0.05 (3)	0.03 (3)
C26_3	1.26 (10)	0.31 (3)	0.23 (3)	0.42 (5)	−0.15 (4)	0.05 (2)
C27_3	0.28 (3)	0.35 (4)	0.54 (5)	0.10 (3)	0.08 (3)	0.02 (3)
O03_4	0.189 (7)	0.081 (5)	0.095 (5)	0.071 (5)	0.006 (5)	0.012 (4)
C01_4	0.090 (6)	0.082 (6)	0.078 (6)	0.041 (5)	0.023 (4)	0.017 (5)
C02_4	0.118 (7)	0.097 (8)	0.089 (6)	0.067 (6)	0.031 (5)	0.018 (5)
C03_4	0.141 (9)	0.082 (7)	0.068 (6)	0.049 (7)	−0.004 (5)	0.007 (5)
C04_4	0.099 (6)	0.067 (6)	0.107 (7)	0.030 (5)	−0.002 (5)	0.008 (5)
C05_4	0.077 (5)	0.071 (6)	0.055 (5)	0.028 (4)	−0.001 (4)	0.008 (4)
C06_4	0.071 (5)	0.088 (7)	0.069 (5)	0.022 (5)	0.001 (4)	0.011 (5)
C07_4	0.061 (4)	0.088 (6)	0.069 (5)	0.030 (4)	0.004 (3)	0.006 (4)
C08_4	0.060 (4)	0.082 (6)	0.060 (5)	0.031 (4)	0.004 (3)	0.005 (4)
C09_4	0.052 (4)	0.074 (5)	0.057 (4)	0.025 (4)	0.006 (3)	0.011 (4)
C10_4	0.075 (5)	0.078 (6)	0.044 (4)	0.033 (4)	0.007 (3)	0.007 (4)
C11_4	0.055 (4)	0.077 (6)	0.111 (7)	0.031 (4)	0.006 (4)	0.018 (5)
C12_4	0.061 (4)	0.079 (6)	0.111 (7)	0.037 (4)	0.021 (4)	0.020 (5)
C13_4	0.060 (4)	0.082 (6)	0.059 (4)	0.037 (4)	0.012 (3)	0.015 (4)
C14_4	0.052 (4)	0.081 (6)	0.070 (5)	0.035 (4)	0.005 (3)	0.003 (4)
C15_4	0.073 (5)	0.098 (7)	0.117 (7)	0.048 (5)	0.014 (5)	0.015 (6)
C16_4	0.079 (6)	0.125 (9)	0.110 (7)	0.064 (6)	0.000 (5)	0.002 (6)
C17_4	0.080 (5)	0.080 (6)	0.074 (5)	0.045 (5)	0.015 (4)	0.016 (4)
C18_4	0.103 (6)	0.098 (7)	0.065 (5)	0.051 (5)	−0.005 (4)	−0.003 (5)
C19_4	0.099 (6)	0.092 (6)	0.060 (5)	0.047 (5)	−0.009 (4)	0.008 (4)
C20_4	0.097 (6)	0.100 (7)	0.087 (6)	0.055 (6)	0.008 (5)	0.005 (5)
C21_4	0.095 (6)	0.090 (7)	0.098 (7)	0.041 (5)	0.001 (5)	0.001 (5)
C22_4	0.130 (8)	0.095 (8)	0.124 (8)	0.071 (7)	0.005 (6)	0.010 (6)
C23_4	0.185 (13)	0.122 (11)	0.210 (14)	0.098 (11)	−0.003 (11)	0.002 (10)
C24_4	0.219 (16)	0.167 (14)	0.235 (16)	0.141 (14)	−0.028 (13)	−0.001 (12)
C25_4	0.58 (5)	0.17 (2)	0.42 (4)	0.25 (3)	−0.26 (3)	−0.09 (2)
C26_4	0.67 (5)	0.140 (19)	0.51 (5)	0.16 (3)	−0.28 (4)	−0.09 (2)
C27_4	0.43 (4)	0.36 (3)	0.59 (5)	0.22 (3)	−0.06 (3)	0.15 (3)
O03_5	0.171 (7)	0.097 (5)	0.111 (6)	0.083 (5)	0.007 (4)	0.010 (4)
C01_5	0.096 (6)	0.100 (7)	0.096 (7)	0.052 (6)	0.004 (5)	0.016 (6)
C02_5	0.099 (7)	0.112 (8)	0.101 (7)	0.051 (6)	0.008 (5)	0.021 (6)
C03_5	0.116 (7)	0.109 (8)	0.086 (7)	0.059 (7)	0.001 (5)	0.003 (6)
C04_5	0.129 (8)	0.119 (9)	0.096 (7)	0.079 (7)	0.032 (6)	0.030 (6)
C05_5	0.079 (5)	0.084 (7)	0.102 (7)	0.038 (5)	0.004 (5)	0.016 (5)
C06_5	0.110 (8)	0.088 (8)	0.180 (11)	0.053 (6)	0.039 (7)	0.038 (7)
C07_5	0.122 (8)	0.111 (9)	0.163 (10)	0.060 (7)	0.054 (7)	0.023 (8)
C08_5	0.104 (7)	0.098 (8)	0.114 (8)	0.060 (6)	0.010 (6)	0.004 (6)
C09_5	0.074 (5)	0.089 (7)	0.102 (7)	0.035 (5)	0.002 (4)	0.023 (5)
C10_5	0.082 (5)	0.082 (6)	0.080 (6)	0.042 (5)	−0.011 (4)	0.001 (5)
C11_5	0.106 (7)	0.106 (9)	0.140 (9)	0.055 (7)	0.024 (6)	−0.003 (7)
C12_5	0.122 (8)	0.127 (10)	0.124 (9)	0.068 (8)	0.020 (7)	0.028 (8)
C13_5	0.097 (7)	0.090 (8)	0.126 (9)	0.051 (6)	−0.004 (6)	−0.009 (7)
C14_5	0.132 (9)	0.098 (9)	0.128 (9)	0.052 (7)	0.024 (7)	0.024 (7)
C15_5	0.186 (13)	0.145 (12)	0.229 (16)	0.111 (11)	0.067 (11)	0.061 (11)
C16_5	0.195 (15)	0.074 (9)	0.268 (19)	0.048 (9)	0.042 (13)	0.010 (11)
C17_5	0.171 (13)	0.114 (11)	0.146 (11)	0.081 (10)	0.023 (9)	0.014 (9)
C18_5	0.147 (10)	0.158 (12)	0.156 (11)	0.095 (9)	−0.030 (8)	0.001 (9)
C19_5	0.116 (8)	0.114 (8)	0.132 (9)	0.060 (7)	−0.053 (6)	−0.011 (7)
C20_5	0.205 (17)	0.141 (13)	0.245 (18)	0.121 (13)	0.046 (13)	0.022 (12)
C21_5	0.225 (17)	0.156 (14)	0.29 (2)	0.125 (13)	0.075 (14)	0.019 (12)
C22_5	0.28 (2)	0.112 (12)	0.37 (2)	0.133 (14)	0.031 (17)	0.000 (14)
C23_5	0.34 (3)	0.161 (16)	0.40 (3)	0.183 (19)	0.02 (2)	0.005 (18)
C24_5	0.42 (3)	0.166 (18)	0.48 (3)	0.18 (2)	0.16 (3)	0.06 (2)
C25_5	0.49 (5)	0.17 (2)	0.70 (7)	0.23 (3)	−0.04 (4)	−0.02 (3)
C26_5	1.02 (11)	0.47 (6)	0.69 (8)	0.57 (7)	−0.23 (6)	−0.13 (5)
C27_5	0.55 (5)	0.15 (2)	1.09 (9)	0.19 (3)	0.29 (5)	0.07 (4)
O03_6	0.148 (6)	0.080 (5)	0.108 (5)	0.059 (5)	0.010 (4)	0.008 (4)
C01_6	0.105 (7)	0.106 (8)	0.097 (7)	0.055 (6)	0.027 (5)	0.008 (6)
C02_6	0.107 (7)	0.115 (8)	0.096 (7)	0.058 (7)	0.015 (5)	0.006 (6)
C03_6	0.096 (6)	0.099 (8)	0.089 (6)	0.059 (6)	−0.001 (5)	0.000 (5)
C04_6	0.098 (6)	0.107 (8)	0.094 (7)	0.056 (6)	0.010 (5)	0.004 (6)
C05_6	0.073 (5)	0.083 (6)	0.085 (6)	0.039 (5)	0.002 (4)	0.000 (5)
C06_6	0.091 (6)	0.096 (7)	0.127 (8)	0.051 (6)	0.020 (5)	0.017 (6)
C07_6	0.101 (7)	0.101 (8)	0.161 (10)	0.061 (7)	0.024 (6)	0.010 (7)
C08_6	0.087 (6)	0.100 (7)	0.098 (7)	0.044 (6)	0.012 (5)	0.023 (6)
C09_6	0.083 (5)	0.102 (7)	0.084 (6)	0.041 (5)	0.002 (4)	0.009 (5)
C10_6	0.066 (4)	0.091 (7)	0.080 (6)	0.037 (5)	−0.003 (4)	−0.002 (5)
C11_6	0.127 (8)	0.110 (9)	0.137 (9)	0.057 (7)	0.039 (7)	0.023 (7)
C12_6	0.155 (10)	0.110 (10)	0.150 (11)	0.057 (8)	0.038 (8)	0.038 (8)
C13_6	0.120 (8)	0.100 (9)	0.104 (8)	0.048 (7)	−0.005 (6)	0.012 (7)
C14_6	0.101 (7)	0.092 (8)	0.120 (8)	0.048 (6)	−0.014 (6)	0.008 (6)
C15_6	0.202 (14)	0.095 (9)	0.206 (14)	0.087 (10)	0.029 (11)	0.036 (9)
C16_6	0.177 (15)	0.144 (14)	0.208 (17)	0.088 (12)	−0.008 (12)	0.010 (12)
C17_6	0.179 (14)	0.109 (11)	0.153 (13)	0.050 (10)	−0.013 (10)	0.044 (10)
C18_6	0.125 (9)	0.133 (11)	0.180 (12)	0.041 (8)	−0.038 (8)	−0.008 (9)
C19_6	0.071 (5)	0.120 (8)	0.132 (8)	0.045 (6)	−0.019 (5)	−0.005 (6)
C20_6	0.211 (18)	0.108 (12)	0.25 (2)	0.059 (12)	0.025 (14)	0.059 (13)
C21_6	0.36 (3)	0.22 (2)	0.37 (3)	0.132 (19)	0.19 (2)	0.15 (2)
C22_6	0.39 (3)	0.145 (16)	0.35 (3)	0.144 (19)	0.01 (2)	0.080 (17)
C23_6	0.37 (3)	0.18 (2)	0.44 (3)	0.11 (2)	0.04 (3)	0.16 (2)
C24_6	0.43 (4)	0.23 (3)	0.64 (5)	0.17 (3)	0.04 (4)	0.21 (3)
C25_6	1.07 (12)	0.26 (4)	0.69 (10)	0.24 (5)	0.33 (10)	0.18 (6)
C26_6	1.67 (19)	0.82 (10)	0.56 (7)	0.86 (13)	−0.28 (9)	−0.27 (7)
C27_6	0.81 (10)	0.57 (8)	0.67 (9)	0.23 (6)	0.16 (8)	0.24 (6)
O03_7	0.145 (6)	0.087 (5)	0.090 (5)	0.064 (4)	−0.005 (4)	0.004 (4)
C01_7	0.094 (6)	0.093 (7)	0.083 (6)	0.052 (5)	−0.015 (4)	0.001 (5)
C02_7	0.131 (8)	0.107 (8)	0.096 (7)	0.075 (7)	−0.037 (6)	−0.011 (6)
C03_7	0.109 (6)	0.094 (7)	0.078 (6)	0.059 (6)	0.017 (5)	0.018 (5)
C04_7	0.095 (6)	0.093 (7)	0.063 (5)	0.035 (5)	0.003 (4)	0.003 (5)
C05_7	0.066 (4)	0.075 (6)	0.055 (5)	0.022 (4)	0.001 (3)	−0.005 (4)
C06_7	0.071 (5)	0.098 (7)	0.070 (5)	0.037 (5)	−0.010 (4)	−0.007 (5)
C07_7	0.068 (4)	0.090 (6)	0.053 (4)	0.026 (4)	−0.015 (3)	−0.005 (4)
C08_7	0.063 (4)	0.093 (6)	0.061 (5)	0.031 (4)	−0.006 (3)	0.005 (4)
C09_7	0.068 (4)	0.087 (6)	0.043 (4)	0.035 (4)	−0.007 (3)	−0.001 (4)
C10_7	0.081 (5)	0.085 (6)	0.046 (4)	0.038 (5)	0.013 (3)	0.012 (4)
C11_7	0.104 (6)	0.112 (7)	0.064 (5)	0.068 (6)	−0.019 (4)	−0.007 (5)
C12_7	0.088 (6)	0.102 (7)	0.082 (6)	0.053 (5)	−0.023 (4)	−0.009 (5)
C13_7	0.072 (5)	0.094 (7)	0.062 (5)	0.042 (5)	0.001 (4)	0.002 (4)
C14_7	0.061 (4)	0.088 (6)	0.063 (5)	0.035 (4)	−0.003 (3)	0.015 (4)
C15_7	0.076 (5)	0.114 (8)	0.088 (6)	0.046 (5)	−0.018 (4)	0.000 (5)
C16_7	0.106 (7)	0.122 (8)	0.092 (7)	0.075 (7)	−0.028 (5)	−0.006 (6)
C17_7	0.074 (5)	0.086 (6)	0.060 (5)	0.040 (4)	−0.002 (4)	0.006 (4)
C18_7	0.110 (7)	0.115 (8)	0.089 (6)	0.064 (6)	0.022 (5)	0.020 (6)
C19_7	0.171 (10)	0.127 (9)	0.067 (6)	0.077 (8)	0.049 (6)	0.039 (6)
C20_7	0.109 (7)	0.108 (8)	0.069 (6)	0.066 (6)	−0.001 (5)	0.004 (5)
C21_7	0.165 (10)	0.143 (10)	0.110 (8)	0.092 (9)	−0.039 (7)	−0.035 (7)
C22_7	0.150 (9)	0.110 (8)	0.099 (8)	0.081 (8)	−0.026 (6)	−0.019 (6)
C23_7	0.156 (11)	0.120 (10)	0.122 (9)	0.069 (9)	0.011 (8)	0.019 (8)
C24_7	0.236 (17)	0.134 (12)	0.147 (12)	0.095 (12)	−0.007 (11)	0.019 (9)
C25_7	0.24 (2)	0.143 (15)	0.24 (2)	0.131 (15)	0.026 (16)	0.022 (13)
C26_7	0.62 (5)	0.18 (2)	0.43 (4)	0.10 (3)	0.00 (4)	−0.03 (2)
C27_7	0.25 (4)	0.18 (3)	0.19 (3)	0.09 (3)	−0.04 (3)	−0.08 (2)
C27'_7	0.19 (3)	0.35 (5)	0.17 (3)	0.20 (3)	−0.04 (2)	−0.07 (3)
O03_8	0.165 (6)	0.085 (5)	0.096 (5)	0.068 (5)	0.012 (5)	0.003 (4)
C01_8	0.100 (6)	0.080 (7)	0.098 (7)	0.043 (5)	0.024 (5)	0.010 (5)
C02_8	0.091 (6)	0.085 (7)	0.130 (8)	0.040 (6)	0.024 (6)	0.009 (6)
C03_8	0.114 (7)	0.106 (8)	0.065 (6)	0.051 (6)	0.013 (5)	0.007 (5)
C04_8	0.101 (6)	0.083 (7)	0.085 (6)	0.037 (5)	0.006 (5)	0.007 (5)
C05_8	0.084 (5)	0.085 (6)	0.049 (4)	0.033 (5)	0.007 (4)	0.009 (4)
C06_8	0.070 (5)	0.091 (7)	0.073 (6)	0.024 (5)	−0.003 (4)	−0.003 (5)
C07_8	0.066 (5)	0.123 (8)	0.072 (5)	0.041 (5)	0.001 (4)	0.012 (5)
C08_8	0.065 (4)	0.093 (6)	0.069 (5)	0.040 (5)	0.007 (4)	0.015 (4)
C09_8	0.062 (4)	0.083 (6)	0.060 (5)	0.033 (4)	0.009 (3)	0.007 (4)
C10_8	0.064 (4)	0.086 (6)	0.051 (4)	0.034 (4)	0.006 (3)	0.005 (4)
C11_8	0.062 (5)	0.078 (6)	0.106 (7)	0.033 (4)	0.006 (4)	0.003 (5)
C12_8	0.074 (5)	0.095 (7)	0.106 (7)	0.043 (5)	0.015 (4)	0.018 (5)
C13_8	0.075 (5)	0.097 (7)	0.068 (5)	0.051 (5)	0.005 (4)	0.014 (5)
C14_8	0.069 (5)	0.104 (7)	0.063 (5)	0.046 (5)	0.005 (4)	0.010 (4)
C15_8	0.072 (5)	0.111 (8)	0.140 (8)	0.050 (6)	0.015 (5)	0.024 (7)
C16_8	0.093 (7)	0.129 (9)	0.140 (9)	0.074 (7)	0.020 (6)	0.037 (7)
C17_8	0.085 (6)	0.090 (7)	0.100 (7)	0.047 (5)	0.003 (5)	0.018 (5)
C18_8	0.110 (7)	0.111 (8)	0.084 (6)	0.060 (6)	−0.011 (5)	0.007 (5)
C19_8	0.099 (6)	0.103 (7)	0.072 (5)	0.063 (5)	−0.006 (4)	−0.004 (5)
C20_8	0.119 (8)	0.105 (9)	0.127 (9)	0.068 (7)	0.006 (6)	0.022 (7)
C21_8	0.104 (8)	0.111 (9)	0.213 (13)	0.058 (7)	0.003 (8)	0.000 (8)
C22_8	0.168 (12)	0.125 (11)	0.201 (14)	0.093 (10)	−0.005 (10)	0.024 (10)
C23_8	0.208 (18)	0.137 (14)	0.40 (3)	0.116 (14)	−0.037 (16)	0.003 (15)
C24_8	0.24 (3)	0.167 (19)	0.70 (5)	0.128 (19)	−0.01 (3)	0.07 (3)
C25_8	0.32 (3)	0.11 (2)	0.87 (9)	0.03 (2)	−0.01 (5)	0.03 (4)
C26_8	1.02 (12)	0.15 (3)	0.86 (8)	0.09 (5)	0.25 (8)	0.04 (4)
C27_8	0.89 (12)	0.34 (5)	0.64 (7)	−0.02 (6)	0.00 (6)	−0.14 (5)
O03_9	0.143 (6)	0.095 (5)	0.084 (4)	0.069 (4)	0.002 (4)	0.003 (4)
C01_9	0.087 (5)	0.102 (7)	0.074 (5)	0.053 (5)	0.000 (4)	−0.002 (5)
C02_9	0.095 (6)	0.088 (7)	0.091 (6)	0.048 (5)	−0.004 (5)	−0.007 (5)
C03_9	0.100 (6)	0.085 (7)	0.079 (6)	0.052 (5)	0.000 (4)	0.009 (5)
C04_9	0.096 (6)	0.095 (7)	0.063 (5)	0.054 (5)	0.002 (4)	−0.001 (4)
C05_9	0.070 (5)	0.082 (6)	0.086 (6)	0.034 (5)	0.001 (4)	0.000 (5)
C06_9	0.091 (6)	0.081 (7)	0.120 (8)	0.047 (5)	−0.009 (5)	0.008 (6)
C07_9	0.099 (7)	0.107 (8)	0.109 (8)	0.041 (6)	−0.023 (5)	0.001 (6)
C08_9	0.089 (6)	0.075 (6)	0.118 (8)	0.037 (5)	−0.013 (5)	−0.005 (6)
C09_9	0.079 (5)	0.097 (7)	0.090 (6)	0.046 (5)	0.001 (4)	0.003 (5)
C10_9	0.074 (5)	0.077 (6)	0.084 (6)	0.041 (5)	0.017 (4)	0.011 (5)
C11_9	0.122 (8)	0.099 (8)	0.117 (8)	0.066 (7)	−0.031 (6)	−0.016 (6)
C12_9	0.110 (7)	0.105 (8)	0.113 (8)	0.064 (6)	−0.019 (6)	−0.006 (6)
C13_9	0.105 (7)	0.077 (7)	0.120 (8)	0.045 (6)	0.002 (6)	0.014 (6)
C14_9	0.114 (8)	0.083 (7)	0.117 (8)	0.047 (6)	−0.014 (6)	−0.001 (6)
C15_9	0.198 (13)	0.102 (9)	0.171 (12)	0.080 (9)	−0.075 (10)	−0.053 (8)
C16_9	0.168 (12)	0.106 (10)	0.214 (15)	0.073 (9)	−0.024 (10)	0.012 (10)
C17_9	0.151 (11)	0.098 (9)	0.143 (10)	0.074 (8)	−0.010 (8)	0.003 (8)
C18_9	0.159 (11)	0.124 (10)	0.139 (10)	0.084 (9)	0.030 (8)	0.013 (8)
C19_9	0.091 (6)	0.101 (8)	0.118 (8)	0.048 (6)	0.025 (5)	0.016 (6)
C20_9	0.163 (13)	0.117 (11)	0.219 (15)	0.090 (10)	−0.021 (10)	0.003 (10)
C21_9	0.241 (17)	0.142 (12)	0.30 (2)	0.132 (12)	−0.095 (14)	−0.011 (12)
C22_9	0.249 (19)	0.110 (12)	0.36 (2)	0.112 (13)	−0.067 (16)	−0.009 (13)
C23_9	0.26 (2)	0.127 (14)	0.45 (3)	0.131 (15)	−0.056 (19)	−0.012 (16)
C24_9	0.37 (3)	0.112 (15)	0.67 (4)	0.133 (19)	−0.20 (3)	−0.04 (2)
C25_9	0.65 (9)	0.22 (3)	0.95 (8)	0.33 (5)	−0.18 (6)	−0.08 (5)
C26_9	0.61 (6)	0.27 (4)	1.08 (11)	0.36 (4)	−0.06 (6)	−0.02 (5)
C27_9	1.03 (9)	0.21 (3)	0.82 (7)	0.37 (5)	−0.27 (6)	−0.05 (4)
O03_10	0.153 (6)	0.089 (5)	0.092 (5)	0.059 (5)	−0.003 (4)	0.000 (4)
C01_10	0.113 (7)	0.095 (7)	0.105 (7)	0.051 (6)	−0.029 (6)	0.011 (6)
C02_10	0.136 (8)	0.120 (9)	0.088 (7)	0.081 (8)	−0.014 (6)	0.006 (6)
C03_10	0.107 (6)	0.085 (7)	0.077 (6)	0.049 (6)	0.001 (5)	0.013 (5)
C04_10	0.087 (6)	0.109 (8)	0.084 (6)	0.053 (6)	−0.001 (4)	0.002 (5)
C05_10	0.073 (5)	0.100 (7)	0.065 (5)	0.044 (5)	−0.002 (4)	0.006 (4)
C06_10	0.068 (5)	0.091 (7)	0.152 (9)	0.033 (5)	−0.008 (5)	0.010 (6)
C07_10	0.088 (6)	0.089 (7)	0.143 (9)	0.042 (6)	−0.010 (6)	0.006 (6)
C08_10	0.086 (6)	0.099 (8)	0.094 (7)	0.038 (6)	0.008 (5)	0.017 (6)
C09_10	0.084 (5)	0.083 (6)	0.073 (6)	0.028 (5)	−0.002 (4)	0.016 (5)
C10_10	0.064 (4)	0.082 (6)	0.090 (6)	0.035 (4)	0.003 (4)	0.015 (5)
C11_10	0.135 (9)	0.103 (9)	0.155 (10)	0.050 (8)	−0.070 (8)	−0.011 (7)
C12_10	0.198 (13)	0.122 (10)	0.106 (9)	0.056 (10)	−0.046 (8)	0.006 (8)
C13_10	0.133 (9)	0.099 (9)	0.104 (9)	0.042 (8)	−0.003 (7)	−0.001 (7)
C14_10	0.111 (8)	0.086 (8)	0.121 (9)	0.044 (6)	0.007 (6)	0.010 (6)
C15_10	0.193 (13)	0.106 (10)	0.172 (12)	0.090 (10)	−0.033 (10)	−0.025 (9)
C16_10	0.217 (17)	0.117 (12)	0.203 (16)	0.084 (12)	0.018 (12)	0.036 (11)
C17_10	0.173 (13)	0.106 (10)	0.119 (10)	0.055 (9)	0.010 (9)	−0.008 (8)
C18_10	0.113 (8)	0.140 (11)	0.150 (11)	0.026 (8)	0.012 (7)	0.017 (8)
C19_10	0.083 (6)	0.112 (8)	0.136 (9)	0.047 (6)	0.019 (5)	0.021 (6)
C20_10	0.217 (19)	0.119 (13)	0.182 (16)	0.028 (13)	−0.013 (13)	−0.019 (12)
C21_10	0.43 (3)	0.156 (16)	0.28 (2)	0.101 (18)	−0.16 (2)	−0.041 (15)
C22_10	0.31 (3)	0.124 (14)	0.30 (2)	0.095 (16)	−0.004 (18)	−0.056 (14)
C23_10	0.46 (4)	0.107 (15)	0.36 (3)	0.020 (19)	−0.02 (3)	−0.067 (17)
C24_10	0.56 (5)	0.18 (3)	0.62 (5)	0.12 (3)	0.12 (4)	−0.15 (3)
C25_10	0.95 (10)	0.30 (4)	0.41 (5)	0.24 (5)	−0.15 (8)	−0.07 (5)
C26_10	0.99 (12)	0.64 (8)	0.99 (12)	0.14 (8)	−0.16 (9)	0.54 (8)
C27_10	0.76 (8)	0.47 (5)	0.39 (5)	0.14 (5)	0.04 (6)	−0.08 (4)
O03_11	0.112 (4)	0.079 (4)	0.083 (4)	0.058 (4)	0.003 (3)	0.002 (3)
C01_11	0.056 (4)	0.075 (5)	0.072 (5)	0.032 (4)	0.009 (3)	0.003 (4)
C02_11	0.083 (5)	0.089 (6)	0.065 (5)	0.048 (5)	0.007 (4)	0.001 (4)
C03_11	0.093 (5)	0.077 (6)	0.065 (5)	0.048 (5)	0.004 (4)	0.000 (4)
C04_11	0.079 (5)	0.067 (5)	0.065 (5)	0.034 (4)	0.000 (4)	0.001 (4)
C05_11	0.068 (4)	0.075 (5)	0.044 (4)	0.031 (4)	0.000 (3)	0.005 (4)
C06_11	0.078 (5)	0.080 (6)	0.048 (4)	0.034 (4)	0.004 (3)	0.014 (4)
C07_11	0.066 (4)	0.093 (6)	0.054 (4)	0.034 (4)	0.008 (3)	0.006 (4)
C08_11	0.052 (4)	0.079 (6)	0.061 (5)	0.026 (4)	0.005 (3)	0.000 (4)
C09_11	0.060 (4)	0.070 (5)	0.048 (4)	0.030 (4)	0.008 (3)	0.003 (3)
C10_11	0.065 (4)	0.082 (6)	0.042 (4)	0.039 (4)	0.003 (3)	0.003 (4)
C11_11	0.079 (5)	0.080 (6)	0.068 (5)	0.041 (4)	0.019 (4)	0.015 (4)
C12_11	0.075 (5)	0.078 (6)	0.077 (5)	0.039 (4)	0.024 (4)	0.015 (4)
C13_11	0.060 (4)	0.080 (6)	0.068 (5)	0.035 (4)	0.001 (3)	−0.001 (4)
C14_11	0.061 (4)	0.077 (6)	0.050 (4)	0.033 (4)	0.006 (3)	0.008 (4)
C15_11	0.075 (5)	0.093 (7)	0.090 (6)	0.043 (5)	0.022 (4)	0.011 (5)
C16_11	0.094 (6)	0.100 (7)	0.090 (6)	0.061 (6)	0.021 (5)	0.014 (5)
C17_11	0.077 (5)	0.078 (6)	0.066 (5)	0.044 (5)	0.001 (4)	−0.002 (4)
C18_11	0.103 (6)	0.107 (7)	0.076 (6)	0.062 (6)	−0.012 (5)	0.001 (5)
C19_11	0.090 (5)	0.079 (6)	0.053 (4)	0.045 (5)	−0.006 (4)	−0.007 (4)
C20_11	0.094 (6)	0.093 (7)	0.081 (6)	0.052 (5)	0.012 (4)	0.014 (5)
C21_11	0.179 (11)	0.111 (9)	0.162 (10)	0.092 (8)	0.084 (8)	0.061 (7)
C22_11	0.170 (10)	0.104 (8)	0.113 (8)	0.093 (8)	0.021 (7)	0.010 (6)
C23_11	0.185 (12)	0.108 (9)	0.136 (10)	0.091 (9)	0.016 (8)	−0.001 (7)
C24_11	0.276 (18)	0.120 (11)	0.169 (14)	0.101 (13)	0.050 (12)	−0.002 (10)
C25_11	0.92 (7)	0.105 (14)	0.129 (15)	0.20 (3)	0.08 (2)	0.032 (11)
C26_11	0.98 (7)	0.25 (3)	0.33 (3)	0.33 (4)	0.19 (4)	0.06 (2)
C27_11	0.54 (5)	0.23 (3)	0.44 (4)	0.22 (3)	0.01 (3)	0.10 (2)
O03_12	0.199 (8)	0.092 (5)	0.099 (5)	0.091 (6)	0.006 (5)	0.003 (4)
C01_12	0.093 (5)	0.089 (6)	0.070 (5)	0.060 (5)	0.005 (4)	0.004 (4)
C02_12	0.123 (8)	0.116 (9)	0.088 (6)	0.083 (7)	0.002 (5)	0.004 (6)
C03_12	0.138 (8)	0.102 (8)	0.070 (6)	0.070 (7)	0.017 (5)	0.016 (5)
C04_12	0.118 (7)	0.074 (6)	0.067 (6)	0.037 (6)	0.004 (5)	−0.003 (5)
C05_12	0.077 (5)	0.095 (7)	0.051 (5)	0.039 (5)	0.006 (3)	0.010 (4)
C06_12	0.087 (5)	0.077 (6)	0.061 (5)	0.030 (5)	0.011 (4)	0.008 (4)
C07_12	0.064 (4)	0.111 (7)	0.064 (5)	0.039 (5)	0.008 (3)	0.015 (5)
C08_12	0.069 (4)	0.083 (6)	0.057 (4)	0.038 (4)	0.005 (3)	0.007 (4)
C09_12	0.066 (4)	0.088 (6)	0.057 (5)	0.035 (4)	0.002 (3)	0.005 (4)
C10_12	0.079 (5)	0.105 (7)	0.044 (4)	0.055 (5)	0.009 (3)	0.008 (4)
C11_12	0.076 (5)	0.097 (7)	0.088 (6)	0.052 (5)	−0.006 (4)	−0.008 (5)
C12_12	0.074 (5)	0.088 (6)	0.078 (5)	0.040 (5)	−0.007 (4)	−0.007 (5)
C13_12	0.087 (5)	0.094 (7)	0.059 (5)	0.052 (5)	0.009 (4)	0.009 (4)
C14_12	0.065 (4)	0.091 (6)	0.068 (5)	0.047 (5)	0.004 (3)	0.010 (4)
C15_12	0.095 (6)	0.135 (9)	0.103 (7)	0.082 (7)	−0.010 (5)	−0.003 (6)
C16_12	0.090 (6)	0.126 (9)	0.119 (8)	0.067 (7)	−0.009 (5)	−0.005 (6)
C17_12	0.082 (5)	0.088 (7)	0.089 (6)	0.050 (5)	0.000 (4)	−0.002 (5)
C18_12	0.102 (6)	0.115 (8)	0.067 (5)	0.050 (6)	0.021 (4)	0.019 (5)
C19_12	0.097 (6)	0.110 (7)	0.064 (5)	0.050 (5)	0.024 (4)	0.003 (5)
C20_12	0.109 (7)	0.097 (8)	0.135 (9)	0.066 (7)	0.007 (6)	0.006 (7)
C21_12	0.127 (10)	0.110 (10)	0.213 (13)	0.060 (8)	−0.034 (9)	−0.022 (8)
C22_12	0.172 (12)	0.113 (10)	0.171 (12)	0.087 (10)	0.021 (9)	−0.003 (9)
C23_12	0.187 (16)	0.115 (12)	0.37 (2)	0.093 (12)	0.010 (15)	0.030 (14)
C24_12	0.22 (2)	0.117 (15)	0.67 (4)	0.105 (15)	0.03 (2)	0.03 (2)
C25_12	0.27 (3)	0.14 (2)	0.66 (7)	−0.04 (2)	0.07 (4)	−0.06 (3)
C26_12	1.02 (10)	0.091 (19)	0.81 (7)	0.01 (3)	−0.37 (7)	−0.06 (3)
C27_12	0.55 (8)	0.36 (5)	0.73 (7)	0.05 (4)	0.13 (5)	0.32 (5)
O03_13	0.176 (7)	0.108 (6)	0.081 (5)	0.079 (5)	0.004 (4)	0.000 (4)
C01_13	0.097 (6)	0.100 (7)	0.050 (5)	0.039 (5)	0.003 (4)	0.015 (4)
C02_13	0.112 (7)	0.098 (7)	0.070 (6)	0.048 (6)	0.003 (5)	0.005 (5)
C03_13	0.095 (6)	0.092 (7)	0.070 (6)	0.038 (5)	0.005 (4)	0.004 (5)
C04_13	0.097 (6)	0.104 (7)	0.051 (5)	0.041 (5)	0.013 (4)	0.009 (5)
C05_13	0.060 (4)	0.098 (7)	0.053 (5)	0.026 (4)	0.011 (3)	0.005 (4)
C06_13	0.075 (5)	0.106 (7)	0.068 (5)	0.039 (5)	−0.006 (4)	−0.007 (5)
C07_13	0.077 (5)	0.115 (8)	0.070 (5)	0.040 (5)	−0.007 (4)	0.008 (5)
C08_13	0.066 (4)	0.088 (6)	0.056 (5)	0.028 (4)	0.003 (3)	0.008 (4)
C09_13	0.070 (4)	0.102 (7)	0.056 (5)	0.037 (4)	0.003 (3)	0.007 (4)
C10_13	0.077 (5)	0.093 (7)	0.046 (4)	0.034 (5)	0.001 (3)	0.004 (4)
C11_13	0.114 (7)	0.107 (8)	0.069 (6)	0.058 (6)	−0.018 (5)	−0.016 (5)
C12_13	0.118 (7)	0.110 (8)	0.064 (5)	0.058 (6)	0.004 (5)	0.006 (5)
C13_13	0.085 (5)	0.090 (7)	0.073 (6)	0.036 (5)	−0.003 (4)	0.005 (5)
C14_13	0.069 (5)	0.111 (8)	0.074 (6)	0.039 (5)	0.007 (4)	0.016 (5)
C15_13	0.107 (7)	0.136 (9)	0.085 (7)	0.069 (7)	−0.002 (5)	0.016 (6)
C16_13	0.143 (9)	0.155 (11)	0.121 (9)	0.096 (9)	−0.014 (7)	0.002 (8)
C17_13	0.110 (7)	0.137 (10)	0.103 (8)	0.069 (7)	0.012 (6)	0.021 (7)
C18_13	0.086 (6)	0.094 (7)	0.097 (7)	0.033 (5)	0.004 (5)	0.011 (5)
C19_13	0.073 (5)	0.119 (8)	0.074 (5)	0.047 (5)	−0.008 (4)	−0.006 (5)
C20_13	0.122 (9)	0.109 (10)	0.149 (11)	0.053 (7)	−0.003 (8)	0.008 (8)
C21_13	0.262 (17)	0.157 (12)	0.125 (10)	0.111 (12)	−0.038 (10)	−0.026 (9)
C22_13	0.185 (14)	0.179 (14)	0.196 (14)	0.122 (12)	−0.005 (11)	−0.014 (11)
C23_13	0.26 (2)	0.129 (14)	0.42 (3)	0.118 (15)	−0.058 (19)	−0.016 (16)
C24_13	0.27 (3)	0.107 (15)	0.71 (5)	0.097 (17)	−0.07 (3)	−0.01 (2)
C25_13	0.63 (8)	0.28 (5)	1.44 (12)	−0.02 (4)	−0.74 (7)	0.15 (6)
C26_13	1.03 (12)	0.42 (6)	1.50 (16)	0.37 (7)	−0.86 (13)	−0.23 (7)
C27_13	0.46 (5)	0.25 (3)	1.53 (13)	0.18 (4)	−0.40 (7)	−0.23 (6)
O03_14	0.153 (6)	0.085 (5)	0.097 (5)	0.056 (5)	0.011 (4)	−0.006 (4)
C01_14	0.091 (5)	0.083 (6)	0.069 (5)	0.044 (5)	0.026 (4)	0.010 (4)
C02_14	0.114 (7)	0.091 (7)	0.077 (6)	0.058 (6)	0.019 (5)	0.018 (5)
C03_14	0.099 (6)	0.093 (7)	0.069 (5)	0.053 (6)	0.011 (4)	0.008 (5)
C04_14	0.105 (6)	0.101 (7)	0.075 (6)	0.065 (6)	0.010 (5)	0.002 (5)
C05_14	0.068 (4)	0.095 (7)	0.058 (5)	0.040 (4)	0.009 (4)	0.005 (4)
C06_14	0.089 (6)	0.102 (7)	0.079 (6)	0.051 (5)	0.018 (4)	−0.001 (5)
C07_14	0.086 (6)	0.126 (8)	0.086 (6)	0.049 (6)	0.032 (5)	0.012 (6)
C08_14	0.074 (5)	0.090 (6)	0.069 (5)	0.034 (5)	0.010 (4)	0.007 (4)
C09_14	0.076 (5)	0.090 (6)	0.050 (4)	0.040 (5)	0.009 (3)	0.007 (4)
C10_14	0.071 (5)	0.089 (6)	0.054 (5)	0.041 (4)	0.000 (3)	−0.002 (4)
C11_14	0.120 (7)	0.088 (7)	0.081 (6)	0.054 (6)	0.036 (5)	0.014 (5)
C12_14	0.118 (7)	0.110 (8)	0.098 (7)	0.065 (7)	0.039 (6)	0.008 (6)
C13_14	0.090 (6)	0.079 (7)	0.085 (6)	0.033 (5)	0.012 (5)	0.013 (5)
C14_14	0.086 (5)	0.089 (7)	0.075 (6)	0.038 (5)	0.021 (4)	0.020 (5)
C15_14	0.161 (10)	0.090 (8)	0.135 (9)	0.045 (8)	0.072 (8)	0.024 (7)
C16_14	0.192 (12)	0.097 (9)	0.119 (9)	0.055 (8)	0.056 (8)	0.032 (7)
C17_14	0.127 (8)	0.088 (7)	0.091 (7)	0.056 (6)	0.009 (6)	0.007 (5)
C18_14	0.147 (10)	0.101 (8)	0.117 (9)	0.043 (8)	−0.036 (7)	−0.019 (7)
C19_14	0.106 (7)	0.133 (8)	0.085 (6)	0.074 (6)	−0.029 (5)	−0.008 (6)
C20_14	0.158 (10)	0.102 (9)	0.112 (9)	0.058 (8)	0.018 (7)	0.011 (7)
C21_14	0.319 (19)	0.123 (10)	0.159 (12)	0.132 (12)	0.104 (12)	0.033 (9)
C22_14	0.216 (14)	0.096 (10)	0.163 (12)	0.083 (10)	0.012 (10)	0.021 (8)
C23_14	0.34 (2)	0.106 (12)	0.204 (16)	0.111 (14)	0.013 (15)	−0.008 (11)
C24_14	0.41 (3)	0.155 (15)	0.187 (16)	0.180 (17)	0.029 (16)	0.049 (12)
C25_14	0.57 (5)	0.29 (3)	0.34 (4)	0.34 (3)	0.16 (4)	0.11 (3)
C26_14	0.83 (6)	0.46 (4)	0.40 (4)	0.53 (4)	0.29 (4)	0.19 (3)
C27_14	0.64 (6)	0.39 (4)	0.24 (3)	0.33 (4)	0.10 (3)	−0.01 (2)
O03_15	0.120 (5)	0.096 (5)	0.116 (6)	0.066 (4)	0.003 (4)	0.007 (4)
C01_15	0.067 (5)	0.086 (6)	0.075 (5)	0.031 (4)	0.003 (4)	0.009 (4)
C02_15	0.085 (5)	0.089 (7)	0.094 (6)	0.044 (5)	0.008 (5)	0.005 (5)
C03_15	0.097 (6)	0.083 (7)	0.080 (6)	0.048 (5)	−0.001 (4)	−0.011 (5)
C04_15	0.093 (6)	0.082 (6)	0.081 (6)	0.048 (5)	−0.003 (4)	0.007 (5)
C05_15	0.057 (4)	0.071 (5)	0.062 (5)	0.020 (4)	−0.004 (3)	0.004 (4)
C06_15	0.068 (4)	0.071 (5)	0.063 (5)	0.022 (4)	−0.003 (4)	0.016 (4)
C07_15	0.072 (5)	0.088 (6)	0.060 (5)	0.027 (4)	0.014 (4)	0.020 (4)
C08_15	0.061 (4)	0.091 (6)	0.048 (4)	0.033 (4)	−0.001 (3)	0.013 (4)
C09_15	0.058 (4)	0.075 (5)	0.050 (4)	0.024 (4)	0.000 (3)	0.009 (4)
C10_15	0.074 (4)	0.067 (5)	0.057 (5)	0.027 (4)	0.001 (3)	0.002 (4)
C11_15	0.079 (5)	0.081 (6)	0.076 (5)	0.035 (5)	0.022 (4)	0.021 (5)
C12_15	0.073 (5)	0.081 (6)	0.074 (5)	0.028 (4)	0.016 (4)	0.016 (4)
C13_15	0.065 (4)	0.072 (5)	0.056 (5)	0.028 (4)	−0.001 (3)	0.006 (4)
C14_15	0.060 (4)	0.067 (5)	0.062 (5)	0.024 (4)	0.001 (3)	0.005 (4)
C15_15	0.076 (5)	0.108 (8)	0.092 (6)	0.047 (5)	0.023 (4)	0.012 (5)
C16_15	0.094 (6)	0.098 (7)	0.101 (7)	0.053 (6)	0.008 (5)	0.015 (6)
C17_15	0.079 (5)	0.085 (7)	0.077 (6)	0.044 (5)	0.005 (4)	0.016 (5)
C18_15	0.101 (6)	0.109 (7)	0.067 (5)	0.048 (6)	−0.023 (4)	0.002 (5)
C19_15	0.091 (5)	0.100 (7)	0.058 (5)	0.050 (5)	−0.008 (4)	−0.001 (4)
C20_15	0.101 (7)	0.103 (8)	0.102 (8)	0.052 (6)	0.000 (5)	0.015 (6)
C21_15	0.193 (12)	0.099 (9)	0.141 (10)	0.075 (9)	0.069 (9)	0.054 (7)
C22_15	0.124 (10)	0.197 (14)	0.126 (10)	0.075 (10)	0.024 (8)	0.011 (10)
C23_15	0.257 (17)	0.261 (18)	0.128 (11)	0.201 (16)	−0.033 (11)	−0.022 (11)
C24_15	0.28 (2)	0.190 (19)	0.23 (2)	0.128 (17)	0.034 (16)	−0.002 (15)
C25_15	0.219 (18)	0.182 (18)	0.180 (16)	0.124 (16)	0.022 (13)	−0.006 (13)
C26_15	0.47 (3)	0.25 (2)	0.234 (19)	0.24 (2)	0.082 (19)	−0.016 (15)
C27_15	0.177 (18)	0.19 (2)	0.56 (4)	0.012 (16)	0.07 (2)	0.01 (2)
O03_16	0.176 (7)	0.101 (5)	0.106 (5)	0.087 (5)	0.010 (5)	0.013 (4)
C01_16	0.099 (6)	0.103 (7)	0.069 (5)	0.067 (6)	−0.006 (4)	0.001 (5)
C02_16	0.142 (9)	0.130 (10)	0.100 (7)	0.098 (8)	−0.015 (6)	−0.001 (6)
C03_16	0.152 (9)	0.103 (8)	0.068 (6)	0.081 (8)	0.004 (6)	−0.003 (5)
C04_16	0.103 (6)	0.098 (7)	0.076 (6)	0.052 (6)	−0.002 (5)	0.001 (5)
C05_16	0.085 (5)	0.093 (7)	0.052 (4)	0.049 (5)	0.004 (4)	0.006 (4)
C06_16	0.077 (5)	0.097 (7)	0.066 (5)	0.032 (5)	0.015 (4)	0.023 (5)
C07_16	0.068 (5)	0.092 (7)	0.072 (5)	0.037 (5)	0.008 (4)	0.018 (4)
C08_16	0.064 (4)	0.092 (6)	0.058 (4)	0.037 (4)	0.006 (3)	0.010 (4)
C09_16	0.067 (4)	0.089 (6)	0.057 (4)	0.041 (4)	0.006 (3)	0.013 (4)
C10_16	0.079 (5)	0.092 (6)	0.043 (4)	0.049 (5)	0.006 (3)	0.006 (4)
C11_16	0.063 (5)	0.094 (7)	0.094 (6)	0.040 (5)	−0.001 (4)	−0.007 (5)
C12_16	0.078 (5)	0.093 (7)	0.089 (6)	0.047 (5)	−0.016 (4)	−0.003 (5)
C13_16	0.071 (5)	0.092 (6)	0.064 (5)	0.049 (5)	0.001 (3)	0.009 (4)
C14_16	0.061 (4)	0.088 (6)	0.062 (5)	0.045 (4)	0.009 (3)	0.013 (4)
C15_16	0.085 (6)	0.105 (8)	0.108 (7)	0.061 (6)	−0.004 (5)	0.018 (6)
C16_16	0.089 (6)	0.105 (8)	0.105 (7)	0.052 (6)	−0.008 (5)	0.019 (6)
C17_16	0.068 (5)	0.090 (7)	0.079 (5)	0.040 (5)	0.001 (4)	0.007 (5)
C18_16	0.089 (5)	0.111 (7)	0.068 (5)	0.035 (5)	0.007 (4)	0.011 (5)
C19_16	0.101 (6)	0.103 (7)	0.069 (5)	0.051 (5)	0.023 (4)	0.007 (5)
C20_16	0.098 (6)	0.089 (7)	0.089 (6)	0.051 (6)	−0.001 (5)	0.011 (5)
C21_16	0.097 (6)	0.108 (8)	0.087 (6)	0.041 (6)	0.004 (5)	0.002 (5)
C22_16	0.115 (8)	0.090 (8)	0.132 (9)	0.056 (6)	0.012 (6)	0.000 (6)
C23_16	0.162 (12)	0.091 (10)	0.256 (17)	0.053 (9)	0.028 (11)	0.006 (10)
C24_16	0.200 (15)	0.134 (13)	0.285 (19)	0.108 (12)	0.049 (13)	0.006 (13)
C25_16	0.64 (5)	0.165 (19)	0.45 (4)	0.25 (3)	0.32 (4)	0.09 (2)
C26_16	0.79 (7)	0.19 (2)	0.60 (6)	0.19 (3)	0.38 (6)	0.11 (3)
C27_16	0.41 (4)	0.22 (2)	0.56 (5)	0.12 (2)	0.06 (3)	−0.07 (3)

Geometric parameters (Å, º) top

O03_1—C03_1	1.421 (9)	O03_9—C03_9	1.474 (9)
C01_1—C02_1	1.544 (10)	C01_9—C10_9	1.542 (10)
C01_1—C10_1	1.554 (9)	C01_9—C02_9	1.568 (10)
C02_1—C03_1	1.500 (10)	C02_9—C03_9	1.506 (9)
C03_1—C04_1	1.533 (9)	C03_9—C04_9	1.516 (9)
C04_1—C05_1	1.491 (10)	C04_9—C05_9	1.520 (10)
C05_1—C06_1	1.323 (10)	C05_9—C06_9	1.285 (10)
C05_1—C10_1	1.541 (9)	C05_9—C10_9	1.509 (10)
C06_1—C07_1	1.516 (10)	C06_9—C07_9	1.492 (11)
C07_1—C08_1	1.517 (10)	C07_9—C08_9	1.561 (10)
C08_1—C14_1	1.528 (10)	C08_9—C09_9	1.517 (10)
C08_1—C09_1	1.534 (9)	C08_9—C14_9	1.555 (11)
C09_1—C11_1	1.521 (9)	C09_9—C11_9	1.518 (10)
C09_1—C10_1	1.537 (9)	C09_9—C10_9	1.535 (10)
C10_1—C19_1	1.539 (9)	C10_9—C19_9	1.567 (9)
C11_1—C12_1	1.547 (9)	C11_9—C12_9	1.540 (11)
C12_1—C13_1	1.543 (10)	C12_9—C13_9	1.537 (12)
C13_1—C14_1	1.512 (10)	C13_9—C18_9	1.503 (12)
C13_1—C18_1	1.545 (9)	C13_9—C17_9	1.504 (12)
C13_1—C17_1	1.596 (10)	C13_9—C14_9	1.544 (11)
C14_1—C15_1	1.526 (9)	C14_9—C15_9	1.541 (11)
C15_1—C16_1	1.546 (10)	C15_9—C16_9	1.572 (12)
C16_1—C17_1	1.556 (11)	C16_9—C17_9	1.552 (13)
C17_1—C20_1	1.515 (12)	C17_9—C20_9	1.543 (12)
C20_1—C21_1	1.527 (11)	C20_9—C22_9	1.549 (12)
C20_1—C22_1	1.535 (10)	C20_9—C21_9	1.581 (12)
C22_1—C23_1	1.547 (12)	C22_9—C23_9	1.546 (12)
C23_1—C24_1	1.570 (15)	C23_9—C24_9	1.504 (15)
C24_1—C25_1	1.54 (2)	C24_9—C25_9	1.559 (19)
C25_1—C26_1	1.49 (3)	C25_9—C26_9	1.45 (3)
C25_1—C27_1	1.55 (3)	C25_9—C27_9	1.51 (3)
O03_2—C03_2	1.419 (9)	O03_10—C03_10	1.408 (9)
C01_2—C02_2	1.538 (9)	C01_10—C10_10	1.524 (10)
C01_2—C10_2	1.546 (9)	C01_10—C02_10	1.546 (11)
C02_2—C03_2	1.503 (8)	C02_10—C03_10	1.514 (11)
C03_2—C04_2	1.494 (10)	C03_10—C04_10	1.502 (10)
C04_2—C05_2	1.531 (11)	C04_10—C05_10	1.522 (10)
C05_2—C06_2	1.332 (10)	C05_10—C06_10	1.307 (10)
C05_2—C10_2	1.503 (9)	C05_10—C10_10	1.506 (9)
C06_2—C07_2	1.497 (11)	C06_10—C07_10	1.486 (11)
C07_2—C08_2	1.556 (9)	C07_10—C08_10	1.530 (10)
C08_2—C14_2	1.496 (10)	C08_10—C14_10	1.494 (11)
C08_2—C09_2	1.511 (9)	C08_10—C09_10	1.540 (10)
C09_2—C11_2	1.542 (9)	C09_10—C11_10	1.549 (10)
C09_2—C10_2	1.543 (10)	C09_10—C10_10	1.571 (10)
C10_2—C19_2	1.552 (9)	C10_10—C19_10	1.543 (10)
C11_2—C12_2	1.510 (10)	C11_10—C12_10	1.565 (12)
C12_2—C13_2	1.515 (10)	C12_10—C13_10	1.533 (13)
C13_2—C18_2	1.517 (10)	C13_10—C14_10	1.548 (13)
C13_2—C14_2	1.540 (10)	C13_10—C18_10	1.563 (13)
C13_2—C17_2	1.550 (11)	C13_10—C17_10	1.593 (14)
C14_2—C15_2	1.529 (11)	C14_10—C15_10	1.521 (12)
C15_2—C16_2	1.552 (11)	C15_10—C16_10	1.554 (14)
C16_2—C17_2	1.545 (11)	C16_10—C17_10	1.566 (14)
C17_2—C20_2	1.557 (12)	C17_10—C20_10	1.572 (15)
C20_2—C21_2	1.536 (11)	C20_10—C21_10	1.516 (14)
C20_2—C22_2	1.550 (11)	C20_10—C22_10	1.536 (14)
C22_2—C23_2	1.530 (12)	C22_10—C23_10	1.508 (14)
C23_2—C24_2	1.526 (12)	C23_10—C24_10	1.606 (18)
C24_2—C25_2	1.473 (16)	C24_10—C25_10	1.49 (2)
C25_2—C27_2	1.40 (2)	C24_10—C27_10	2.01 (4)
C25_2—C26_2	1.50 (2)	C25_10—C26_10	1.48 (3)
O03_3—C03_3	1.439 (9)	C25_10—C27_10	1.51 (3)
C01_3—C02_3	1.520 (9)	O03_11—C03_11	1.436 (8)
C01_3—C10_3	1.548 (10)	C01_11—C02_11	1.525 (9)
C02_3—C03_3	1.525 (10)	C01_11—C10_11	1.549 (8)
C03_3—C04_3	1.504 (10)	C02_11—C03_11	1.500 (9)
C04_3—C05_3	1.523 (10)	C03_11—C04_11	1.511 (9)
C05_3—C06_3	1.317 (9)	C04_11—C05_11	1.529 (9)
C05_3—C10_3	1.535 (10)	C05_11—C06_11	1.303 (9)
C06_3—C07_3	1.509 (9)	C05_11—C10_11	1.519 (9)
C07_3—C08_3	1.502 (9)	C06_11—C07_11	1.499 (9)
C08_3—C14_3	1.509 (9)	C07_11—C08_11	1.535 (9)
C08_3—C09_3	1.527 (8)	C08_11—C14_11	1.523 (9)
C09_3—C10_3	1.531 (10)	C08_11—C09_11	1.536 (8)
C09_3—C11_3	1.552 (9)	C09_11—C11_11	1.537 (8)
C10_3—C19_3	1.567 (9)	C09_11—C10_11	1.562 (9)
C11_3—C12_3	1.500 (9)	C10_11—C19_11	1.553 (8)
C12_3—C13_3	1.532 (9)	C11_11—C12_11	1.551 (9)
C13_3—C17_3	1.548 (10)	C12_11—C13_11	1.516 (8)
C13_3—C14_3	1.549 (10)	C13_11—C14_11	1.531 (9)
C13_3—C18_3	1.553 (9)	C13_11—C18_11	1.558 (9)
C14_3—C15_3	1.530 (8)	C13_11—C17_11	1.570 (9)
C15_3—C16_3	1.523 (10)	C14_11—C15_11	1.536 (8)
C16_3—C17_3	1.575 (9)	C15_11—C16_11	1.541 (10)
C17_3—C20_3	1.544 (11)	C16_11—C17_11	1.558 (9)
C20_3—C22_3	1.514 (10)	C17_11—C20_11	1.517 (9)
C20_3—C21_3	1.524 (10)	C20_11—C21_11	1.520 (9)
C22_3—C23_3	1.236 (14)	C20_11—C22_11	1.545 (9)
C23_3—C24_3	1.585 (15)	C22_11—C23_11	1.502 (10)
C24_3—C25_3	1.47 (2)	C23_11—C24_11	1.489 (11)
C25_3—C26_3	1.44 (2)	C24_11—C25_11	1.538 (15)
C25_3—C27_3	1.48 (2)	C25_11—C27_11	1.53 (2)
O03_4—C03_4	1.432 (10)	C25_11—C26_11	1.55 (2)
C01_4—C10_4	1.525 (9)	O03_12—C03_12	1.436 (10)
C01_4—C02_4	1.537 (10)	C01_12—C02_12	1.540 (10)
C02_4—C03_4	1.492 (11)	C01_12—C10_12	1.558 (8)
C03_4—C04_4	1.515 (11)	C02_12—C03_12	1.502 (11)
C04_4—C05_4	1.530 (10)	C03_12—C04_12	1.525 (10)
C05_4—C06_4	1.330 (10)	C04_12—C05_12	1.510 (10)
C05_4—C10_4	1.506 (9)	C05_12—C06_12	1.331 (10)
C06_4—C07_4	1.491 (10)	C05_12—C10_12	1.502 (10)
C07_4—C08_4	1.526 (9)	C06_12—C07_12	1.503 (10)
C08_4—C14_4	1.516 (9)	C07_12—C08_12	1.517 (9)
C08_4—C09_4	1.544 (8)	C08_12—C14_12	1.528 (10)
C09_4—C11_4	1.518 (9)	C08_12—C09_12	1.531 (8)
C09_4—C10_4	1.545 (9)	C09_12—C11_12	1.506 (9)
C10_4—C19_4	1.556 (8)	C09_12—C10_12	1.556 (10)
C11_4—C12_4	1.567 (9)	C10_12—C19_12	1.561 (8)
C12_4—C13_4	1.542 (8)	C11_12—C12_12	1.538 (9)
C13_4—C14_4	1.549 (9)	C12_12—C13_12	1.517 (9)
C13_4—C18_4	1.554 (9)	C13_12—C14_12	1.512 (10)
C13_4—C17_4	1.574 (9)	C13_12—C18_12	1.544 (9)
C14_4—C15_4	1.542 (8)	C13_12—C17_12	1.572 (10)
C15_4—C16_4	1.520 (10)	C14_12—C15_12	1.543 (8)
C16_4—C17_4	1.556 (9)	C15_12—C16_12	1.540 (11)
C17_4—C20_4	1.524 (10)	C16_12—C17_12	1.574 (10)
C20_4—C21_4	1.531 (9)	C17_12—C20_12	1.539 (11)
C20_4—C22_4	1.556 (9)	C20_12—C22_12	1.540 (9)
C22_4—C23_4	1.524 (10)	C20_12—C21_12	1.544 (10)
C23_4—C24_4	1.556 (11)	C22_12—C23_12	1.536 (12)
C24_4—C25_4	1.548 (17)	C23_12—C24_12	1.459 (13)
C25_4—C26_4	1.36 (2)	C24_12—C25_12	1.563 (17)
C25_4—C27_4	1.52 (2)	C25_12—C27_12	1.41 (3)
O03_5—C03_5	1.448 (10)	C25_12—C26_12	1.43 (3)
C01_5—C10_5	1.503 (10)	O03_13—C03_13	1.445 (9)
C01_5—C02_5	1.536 (10)	C01_13—C02_13	1.531 (9)
C02_5—C03_5	1.472 (11)	C01_13—C10_13	1.533 (9)
C03_5—C04_5	1.537 (10)	C02_13—C03_13	1.538 (10)
C04_5—C05_5	1.546 (11)	C03_13—C04_13	1.501 (9)
C05_5—C06_5	1.323 (11)	C04_13—C05_13	1.520 (10)
C05_5—C10_5	1.493 (10)	C05_13—C06_13	1.333 (10)
C06_5—C07_5	1.502 (11)	C05_13—C10_13	1.522 (9)
C07_5—C08_5	1.555 (10)	C06_13—C07_13	1.509 (10)
C08_5—C09_5	1.513 (10)	C07_13—C08_13	1.524 (9)
C08_5—C14_5	1.585 (12)	C08_13—C14_13	1.505 (10)
C09_5—C11_5	1.507 (10)	C08_13—C09_13	1.527 (9)
C09_5—C10_5	1.557 (11)	C09_13—C11_13	1.534 (9)
C10_5—C19_5	1.548 (9)	C09_13—C10_13	1.550 (10)
C11_5—C12_5	1.540 (11)	C10_13—C19_13	1.566 (9)
C12_5—C13_5	1.483 (12)	C11_13—C12_13	1.545 (9)
C13_5—C14_5	1.509 (12)	C12_13—C13_13	1.523 (10)
C13_5—C18_5	1.517 (12)	C13_13—C14_13	1.530 (10)
C13_5—C17_5	1.535 (13)	C13_13—C18_13	1.544 (10)
C14_5—C15_5	1.513 (13)	C13_13—C17_13	1.550 (11)
C15_5—C16_5	1.585 (13)	C14_13—C15_13	1.549 (10)
C16_5—C17_5	1.570 (14)	C15_13—C16_13	1.568 (11)
C17_5—C20_5	1.540 (13)	C16_13—C17_13	1.574 (11)
C20_5—C22_5	1.566 (13)	C17_13—C20_13	1.569 (12)
C20_5—C21_5	1.578 (13)	C20_13—C21_13	1.529 (11)
C22_5—C23_5	1.561 (13)	C20_13—C22_13	1.537 (11)
C23_5—C24_5	1.546 (15)	C22_13—C23_13	1.538 (13)
C24_5—C25_5	1.529 (18)	C23_13—C24_13	1.587 (15)
C25_5—C26_5	1.46 (3)	C24_13—C25_13	1.51 (2)
C25_5—C27_5	1.50 (2)	C25_13—C26_13	1.48 (3)
O03_6—C03_6	1.410 (9)	C25_13—C27_13	1.56 (3)
C01_6—C02_6	1.557 (10)	O03_14—C03_14	1.428 (9)
C01_6—C10_6	1.563 (10)	C01_14—C02_14	1.524 (9)
C02_6—C03_6	1.505 (10)	C01_14—C10_14	1.526 (9)
C03_6—C04_6	1.512 (10)	C02_14—C03_14	1.500 (9)
C04_6—C05_6	1.513 (10)	C03_14—C04_14	1.509 (10)
C05_6—C06_6	1.351 (10)	C04_14—C05_14	1.527 (10)
C05_6—C10_6	1.489 (10)	C05_14—C06_14	1.317 (10)
C06_6—C07_6	1.525 (11)	C05_14—C10_14	1.515 (9)
C07_6—C08_6	1.545 (10)	C06_14—C07_14	1.524 (10)
C08_6—C14_6	1.512 (11)	C07_14—C08_14	1.559 (10)
C08_6—C09_6	1.526 (10)	C08_14—C14_14	1.506 (10)
C09_6—C10_6	1.537 (10)	C08_14—C09_14	1.525 (9)
C09_6—C11_6	1.543 (10)	C09_14—C11_14	1.536 (9)
C10_6—C19_6	1.562 (9)	C09_14—C10_14	1.540 (10)
C11_6—C12_6	1.537 (12)	C10_14—C19_14	1.561 (8)
C12_6—C13_6	1.538 (13)	C11_14—C12_14	1.562 (10)
C13_6—C14_6	1.511 (12)	C12_14—C13_14	1.511 (10)
C13_6—C18_6	1.555 (12)	C13_14—C18_14	1.529 (11)
C13_6—C17_6	1.576 (14)	C13_14—C17_14	1.546 (11)
C14_6—C15_6	1.549 (12)	C13_14—C14_14	1.551 (10)
C15_6—C16_6	1.571 (14)	C14_14—C15_14	1.513 (10)
C16_6—C17_6	1.539 (15)	C15_14—C16_14	1.579 (12)
C17_6—C20_6	1.551 (16)	C16_14—C17_14	1.581 (11)
C20_6—C22_6	1.508 (14)	C17_14—C20_14	1.548 (11)
C20_6—C21_6	1.525 (14)	C20_14—C22_14	1.528 (11)
C22_6—C23_6	1.529 (15)	C20_14—C21_14	1.533 (11)
C23_6—C24_6	1.572 (16)	C22_14—C23_14	1.530 (11)
C24_6—C25_6	1.49 (2)	C23_14—C24_14	1.522 (12)
C25_6—C26_6	1.50 (3)	C24_14—C25_14	1.482 (16)
C25_6—C27_6	1.55 (3)	C25_14—C27_14	1.38 (2)
O03_7—C03_7	1.444 (9)	C25_14—C26_14	1.49 (2)
C01_7—C02_7	1.516 (9)	O03_15—C03_15	1.451 (9)
C01_7—C10_7	1.536 (9)	C01_15—C02_15	1.534 (9)
C02_7—C03_7	1.501 (10)	C01_15—C10_15	1.540 (9)
C03_7—C04_7	1.507 (10)	C02_15—C03_15	1.499 (10)
C04_7—C05_7	1.495 (10)	C03_15—C04_15	1.513 (10)
C05_7—C06_7	1.301 (10)	C04_15—C05_15	1.516 (9)
C05_7—C10_7	1.549 (9)	C05_15—C06_15	1.295 (9)
C06_7—C07_7	1.496 (10)	C05_15—C10_15	1.506 (9)
C07_7—C08_7	1.548 (9)	C06_15—C07_15	1.521 (9)
C08_7—C14_7	1.518 (9)	C07_15—C08_15	1.504 (8)
C08_7—C09_7	1.546 (8)	C08_15—C14_15	1.518 (9)
C09_7—C11_7	1.532 (9)	C08_15—C09_15	1.544 (8)
C09_7—C10_7	1.552 (10)	C09_15—C11_15	1.528 (9)
C10_7—C19_7	1.552 (9)	C09_15—C10_15	1.552 (9)
C11_7—C12_7	1.524 (10)	C10_15—C19_15	1.554 (8)
C12_7—C13_7	1.549 (9)	C11_15—C12_15	1.529 (9)
C13_7—C14_7	1.542 (10)	C12_15—C13_15	1.519 (9)
C13_7—C18_7	1.546 (9)	C13_15—C18_15	1.542 (8)
C13_7—C17_7	1.554 (10)	C13_15—C14_15	1.545 (9)
C14_7—C15_7	1.542 (8)	C13_15—C17_15	1.564 (9)
C15_7—C16_7	1.549 (10)	C14_15—C15_15	1.539 (9)
C16_7—C17_7	1.553 (9)	C15_15—C16_15	1.550 (10)
C17_7—C20_7	1.522 (9)	C16_15—C17_15	1.559 (9)
C20_7—C21_7	1.532 (9)	C17_15—C20_15	1.545 (10)
C20_7—C22_7	1.539 (9)	C20_15—C21_15	1.511 (10)
C22_7—C23_7	1.503 (10)	C20_15—C22_15	1.547 (10)
C23_7—C24_7	1.510 (11)	C22_15—C23_15	1.437 (11)
C24_7—C25_7	1.570 (13)	C23_15—C24_15	1.603 (12)
C25_7—C27_7	1.51 (2)	C24_15—C25_15	1.409 (14)
C25_7—C26_7	1.512 (19)	C25_15—C27_15	1.496 (17)
C25_7—C27'_7	1.57 (2)	C25_15—C26_15	1.563 (14)
O03_8—C03_8	1.427 (10)	O03_16—C03_16	1.455 (10)
C01_8—C10_8	1.546 (9)	C01_16—C02_16	1.506 (10)
C01_8—C02_8	1.550 (10)	C01_16—C10_16	1.563 (8)
C02_8—C03_8	1.522 (11)	C02_16—C03_16	1.487 (12)
C03_8—C04_8	1.523 (10)	C03_16—C04_16	1.512 (10)
C04_8—C05_8	1.517 (10)	C04_16—C05_16	1.532 (10)
C05_8—C06_8	1.325 (10)	C05_16—C06_16	1.319 (10)
C05_8—C10_8	1.513 (10)	C05_16—C10_16	1.512 (10)
C06_8—C07_8	1.495 (10)	C06_16—C07_16	1.524 (10)
C07_8—C08_8	1.531 (10)	C07_16—C08_16	1.525 (9)
C08_8—C14_8	1.505 (10)	C08_16—C14_16	1.508 (9)
C08_8—C09_8	1.557 (8)	C08_16—C09_16	1.550 (8)
C09_8—C11_8	1.521 (9)	C09_16—C10_16	1.539 (9)
C09_8—C10_8	1.556 (10)	C09_16—C11_16	1.544 (9)
C10_8—C19_8	1.547 (9)	C10_16—C19_16	1.545 (8)
C11_8—C12_8	1.531 (9)	C11_16—C12_16	1.530 (9)
C12_8—C13_8	1.523 (9)	C12_16—C13_16	1.563 (8)
C13_8—C18_8	1.531 (9)	C13_16—C14_16	1.518 (9)
C13_8—C14_8	1.540 (10)	C13_16—C18_16	1.554 (9)
C13_8—C17_8	1.553 (10)	C13_16—C17_16	1.564 (10)
C14_8—C15_8	1.525 (9)	C14_16—C15_16	1.553 (8)
C15_8—C16_8	1.527 (11)	C15_16—C16_16	1.572 (10)
C16_8—C17_8	1.558 (10)	C16_16—C17_16	1.558 (9)
C17_8—C20_8	1.515 (11)	C17_16—C20_16	1.531 (10)
C20_8—C21_8	1.539 (10)	C20_16—C22_16	1.538 (9)
C20_8—C22_8	1.550 (10)	C20_16—C21_16	1.556 (9)
C22_8—C23_8	1.523 (13)	C22_16—C23_16	1.510 (10)
C23_8—C24_8	1.441 (14)	C23_16—C24_16	1.566 (12)
C24_8—C25_8	1.546 (18)	C24_16—C25_16	1.565 (17)
C25_8—C27_8	1.44 (3)	C25_16—C26_16	1.42 (3)
C25_8—C26_8	1.50 (3)	C25_16—C27_16	1.51 (2)

C02_1—C01_1—C10_1	113.5 (7)	C10_9—C01_9—C02_9	113.0 (7)
C03_1—C02_1—C01_1	111.2 (7)	C03_9—C02_9—C01_9	108.8 (7)
O03_1—C03_1—C02_1	112.6 (8)	O03_9—C03_9—C02_9	108.4 (7)
O03_1—C03_1—C04_1	106.9 (7)	O03_9—C03_9—C04_9	111.0 (6)
C02_1—C03_1—C04_1	109.4 (8)	C02_9—C03_9—C04_9	111.6 (7)
C05_1—C04_1—C03_1	113.5 (7)	C03_9—C04_9—C05_9	110.0 (7)
C06_1—C05_1—C04_1	121.2 (8)	C06_9—C05_9—C10_9	122.4 (9)
C06_1—C05_1—C10_1	121.2 (8)	C06_9—C05_9—C04_9	121.1 (8)
C04_1—C05_1—C10_1	117.5 (7)	C10_9—C05_9—C04_9	116.5 (8)
C05_1—C06_1—C07_1	125.7 (8)	C05_9—C06_9—C07_9	127.7 (9)
C06_1—C07_1—C08_1	112.4 (7)	C06_9—C07_9—C08_9	110.1 (8)
C07_1—C08_1—C14_1	109.4 (7)	C09_9—C08_9—C14_9	110.5 (8)
C07_1—C08_1—C09_1	109.1 (7)	C09_9—C08_9—C07_9	109.1 (8)
C14_1—C08_1—C09_1	109.4 (6)	C14_9—C08_9—C07_9	108.1 (8)
C11_1—C09_1—C08_1	111.1 (7)	C08_9—C09_9—C11_9	112.2 (8)
C11_1—C09_1—C10_1	113.0 (7)	C08_9—C09_9—C10_9	112.7 (8)
C08_1—C09_1—C10_1	112.2 (6)	C11_9—C09_9—C10_9	113.9 (8)
C09_1—C10_1—C19_1	112.9 (7)	C05_9—C10_9—C09_9	110.4 (8)
C09_1—C10_1—C05_1	110.2 (7)	C05_9—C10_9—C01_9	109.1 (7)
C19_1—C10_1—C05_1	109.0 (6)	C09_9—C10_9—C01_9	108.4 (7)
C09_1—C10_1—C01_1	109.0 (6)	C05_9—C10_9—C19_9	107.0 (7)
C19_1—C10_1—C01_1	109.1 (6)	C09_9—C10_9—C19_9	111.1 (7)
C05_1—C10_1—C01_1	106.5 (7)	C01_9—C10_9—C19_9	110.8 (7)
C09_1—C11_1—C12_1	115.5 (7)	C09_9—C11_9—C12_9	114.5 (8)
C13_1—C12_1—C11_1	108.8 (6)	C13_9—C12_9—C11_9	112.9 (8)
C14_1—C13_1—C12_1	107.4 (7)	C18_9—C13_9—C17_9	111.0 (10)
C14_1—C13_1—C18_1	114.5 (7)	C18_9—C13_9—C12_9	109.7 (10)
C12_1—C13_1—C18_1	110.2 (7)	C17_9—C13_9—C12_9	116.4 (10)
C14_1—C13_1—C17_1	100.2 (7)	C18_9—C13_9—C14_9	113.8 (9)
C12_1—C13_1—C17_1	115.4 (7)	C17_9—C13_9—C14_9	100.0 (9)
C18_1—C13_1—C17_1	109.0 (8)	C12_9—C13_9—C14_9	105.6 (8)
C13_1—C14_1—C15_1	104.6 (7)	C15_9—C14_9—C13_9	104.3 (9)
C13_1—C14_1—C08_1	113.9 (7)	C15_9—C14_9—C08_9	117.5 (9)
C15_1—C14_1—C08_1	116.8 (7)	C13_9—C14_9—C08_9	113.3 (9)
C14_1—C15_1—C16_1	103.4 (7)	C14_9—C15_9—C16_9	100.7 (9)
C15_1—C16_1—C17_1	107.5 (8)	C17_9—C16_9—C15_9	107.1 (10)
C20_1—C17_1—C16_1	113.0 (9)	C13_9—C17_9—C20_9	121.7 (11)
C20_1—C17_1—C13_1	120.6 (9)	C13_9—C17_9—C16_9	104.3 (10)
C16_1—C17_1—C13_1	102.3 (8)	C20_9—C17_9—C16_9	110.2 (10)
C17_1—C20_1—C21_1	112.5 (9)	C17_9—C20_9—C22_9	110.9 (11)
C17_1—C20_1—C22_1	111.5 (10)	C17_9—C20_9—C21_9	110.2 (10)
C21_1—C20_1—C22_1	111.3 (9)	C22_9—C20_9—C21_9	107.9 (10)
C20_1—C22_1—C23_1	114.4 (10)	C23_9—C22_9—C20_9	112.1 (11)
C22_1—C23_1—C24_1	107.8 (12)	C24_9—C23_9—C22_9	110.9 (13)
C25_1—C24_1—C23_1	106.2 (16)	C23_9—C24_9—C25_9	111.4 (16)
C26_1—C25_1—C24_1	94 (3)	C26_9—C25_9—C27_9	107 (4)
C26_1—C25_1—C27_1	119 (5)	C26_9—C25_9—C24_9	108 (3)
C24_1—C25_1—C27_1	85 (2)	C27_9—C25_9—C24_9	106 (2)
C02_2—C01_2—C10_2	114.7 (6)	C10_10—C01_10—C02_10	114.5 (8)
C03_2—C02_2—C01_2	111.2 (7)	C03_10—C02_10—C01_10	111.6 (8)
O03_2—C03_2—C04_2	110.7 (7)	O03_10—C03_10—C04_10	109.5 (7)
O03_2—C03_2—C02_2	112.7 (7)	O03_10—C03_10—C02_10	112.0 (8)
C04_2—C03_2—C02_2	109.0 (7)	C04_10—C03_10—C02_10	108.6 (8)
C03_2—C04_2—C05_2	113.8 (7)	C03_10—C04_10—C05_10	112.4 (7)
C06_2—C05_2—C10_2	121.8 (8)	C06_10—C05_10—C10_10	123.7 (9)
C06_2—C05_2—C04_2	121.3 (8)	C06_10—C05_10—C04_10	121.0 (8)
C10_2—C05_2—C04_2	116.9 (7)	C10_10—C05_10—C04_10	115.3 (7)
C05_2—C06_2—C07_2	125.9 (8)	C05_10—C06_10—C07_10	126.0 (9)
C06_2—C07_2—C08_2	113.9 (7)	C06_10—C07_10—C08_10	113.4 (8)
C14_2—C08_2—C09_2	109.9 (7)	C14_10—C08_10—C07_10	110.1 (8)
C14_2—C08_2—C07_2	110.8 (7)	C14_10—C08_10—C09_10	110.1 (8)
C09_2—C08_2—C07_2	110.0 (7)	C07_10—C08_10—C09_10	108.4 (8)
C08_2—C09_2—C11_2	110.4 (7)	C08_10—C09_10—C11_10	111.3 (8)
C08_2—C09_2—C10_2	114.6 (6)	C08_10—C09_10—C10_10	113.7 (7)
C11_2—C09_2—C10_2	113.3 (6)	C11_10—C09_10—C10_10	112.9 (8)
C05_2—C10_2—C09_2	110.8 (7)	C05_10—C10_10—C01_10	111.5 (8)
C05_2—C10_2—C01_2	109.7 (7)	C05_10—C10_10—C19_10	108.2 (7)
C09_2—C10_2—C01_2	108.0 (6)	C01_10—C10_10—C19_10	110.0 (7)
C05_2—C10_2—C19_2	108.7 (6)	C05_10—C10_10—C09_10	108.4 (7)
C09_2—C10_2—C19_2	112.0 (7)	C01_10—C10_10—C09_10	108.5 (7)
C01_2—C10_2—C19_2	107.6 (7)	C19_10—C10_10—C09_10	110.3 (7)
C12_2—C11_2—C09_2	114.0 (7)	C09_10—C11_10—C12_10	112.2 (9)
C11_2—C12_2—C13_2	111.2 (8)	C13_10—C12_10—C11_10	109.1 (9)
C12_2—C13_2—C18_2	111.7 (8)	C12_10—C13_10—C14_10	107.1 (10)
C12_2—C13_2—C14_2	107.8 (8)	C12_10—C13_10—C18_10	113.5 (11)
C18_2—C13_2—C14_2	112.1 (8)	C14_10—C13_10—C18_10	111.2 (9)
C12_2—C13_2—C17_2	115.6 (8)	C12_10—C13_10—C17_10	116.2 (10)
C18_2—C13_2—C17_2	109.5 (8)	C14_10—C13_10—C17_10	100.0 (10)
C14_2—C13_2—C17_2	99.6 (7)	C18_10—C13_10—C17_10	108.0 (10)
C08_2—C14_2—C15_2	119.8 (8)	C08_10—C14_10—C15_10	118.1 (9)
C08_2—C14_2—C13_2	114.6 (8)	C08_10—C14_10—C13_10	114.6 (9)
C15_2—C14_2—C13_2	105.2 (8)	C15_10—C14_10—C13_10	105.7 (10)
C14_2—C15_2—C16_2	102.1 (8)	C14_10—C15_10—C16_10	103.7 (10)
C17_2—C16_2—C15_2	108.2 (9)	C15_10—C16_10—C17_10	108.0 (11)
C16_2—C17_2—C13_2	102.9 (8)	C16_10—C17_10—C20_10	115.0 (13)
C16_2—C17_2—C20_2	111.1 (9)	C16_10—C17_10—C13_10	102.4 (10)
C13_2—C17_2—C20_2	121.2 (8)	C20_10—C17_10—C13_10	120.1 (12)
C21_2—C20_2—C22_2	109.4 (10)	C21_10—C20_10—C22_10	112.1 (13)
C21_2—C20_2—C17_2	109.2 (9)	C21_10—C20_10—C17_10	112.6 (14)
C22_2—C20_2—C17_2	111.4 (9)	C22_10—C20_10—C17_10	108.4 (14)
C23_2—C22_2—C20_2	113.5 (10)	C23_10—C22_10—C20_10	117.4 (14)
C24_2—C23_2—C22_2	110.6 (11)	C22_10—C23_10—C24_10	106.5 (15)
C25_2—C24_2—C23_2	115.7 (14)	C25_10—C24_10—C23_10	108.5 (18)
C27_2—C25_2—C24_2	118 (2)	C25_10—C24_10—C27_10	48.2 (14)
C27_2—C25_2—C26_2	110 (2)	C23_10—C24_10—C27_10	120 (3)
C24_2—C25_2—C26_2	101.1 (19)	C26_10—C25_10—C24_10	102 (3)
C02_3—C01_3—C10_3	114.8 (8)	C26_10—C25_10—C27_10	112 (4)
C01_3—C02_3—C03_3	110.0 (7)	C24_10—C25_10—C27_10	84 (2)
O03_3—C03_3—C04_3	109.9 (8)	C25_10—C27_10—C24_10	47.5 (13)
O03_3—C03_3—C02_3	109.3 (6)	C02_11—C01_11—C10_11	115.0 (6)
C04_3—C03_3—C02_3	110.9 (8)	C03_11—C02_11—C01_11	110.2 (6)
C03_3—C04_3—C05_3	112.4 (7)	O03_11—C03_11—C02_11	109.0 (6)
C06_3—C05_3—C04_3	121.9 (8)	O03_11—C03_11—C04_11	110.6 (7)
C06_3—C05_3—C10_3	121.1 (8)	C02_11—C03_11—C04_11	110.5 (7)
C04_3—C05_3—C10_3	117.0 (7)	C03_11—C04_11—C05_11	113.6 (6)
C05_3—C06_3—C07_3	125.9 (8)	C06_11—C05_11—C10_11	124.2 (8)
C08_3—C07_3—C06_3	112.7 (6)	C06_11—C05_11—C04_11	120.9 (7)
C07_3—C08_3—C14_3	110.4 (6)	C10_11—C05_11—C04_11	115.0 (6)
C07_3—C08_3—C09_3	110.1 (6)	C05_11—C06_11—C07_11	124.7 (7)
C14_3—C08_3—C09_3	109.3 (6)	C06_11—C07_11—C08_11	113.6 (6)
C08_3—C09_3—C10_3	112.8 (7)	C14_11—C08_11—C07_11	110.9 (6)
C08_3—C09_3—C11_3	112.3 (6)	C14_11—C08_11—C09_11	109.5 (6)
C10_3—C09_3—C11_3	113.9 (6)	C07_11—C08_11—C09_11	108.9 (6)
C09_3—C10_3—C05_3	110.6 (7)	C08_11—C09_11—C11_11	110.6 (6)
C09_3—C10_3—C01_3	108.4 (7)	C08_11—C09_11—C10_11	112.8 (6)
C05_3—C10_3—C01_3	108.0 (7)	C11_11—C09_11—C10_11	113.2 (6)
C09_3—C10_3—C19_3	111.8 (7)	C05_11—C10_11—C01_11	108.8 (6)
C05_3—C10_3—C19_3	107.4 (7)	C05_11—C10_11—C19_11	109.6 (6)
C01_3—C10_3—C19_3	110.6 (7)	C01_11—C10_11—C19_11	109.2 (6)
C12_3—C11_3—C09_3	113.5 (6)	C05_11—C10_11—C09_11	109.2 (6)
C11_3—C12_3—C13_3	113.4 (7)	C01_11—C10_11—C09_11	108.3 (6)
C12_3—C13_3—C17_3	115.7 (7)	C19_11—C10_11—C09_11	111.7 (6)
C12_3—C13_3—C14_3	105.0 (6)	C09_11—C11_11—C12_11	114.0 (6)
C17_3—C13_3—C14_3	100.9 (7)	C13_11—C12_11—C11_11	110.5 (7)
C12_3—C13_3—C18_3	110.4 (7)	C12_11—C13_11—C14_11	108.3 (6)
C17_3—C13_3—C18_3	112.7 (7)	C12_11—C13_11—C18_11	111.0 (7)
C14_3—C13_3—C18_3	111.5 (7)	C14_11—C13_11—C18_11	111.2 (7)
C08_3—C14_3—C15_3	119.9 (7)	C12_11—C13_11—C17_11	115.7 (7)
C08_3—C14_3—C13_3	117.8 (6)	C14_11—C13_11—C17_11	100.2 (6)
C15_3—C14_3—C13_3	102.8 (7)	C18_11—C13_11—C17_11	110.1 (6)
C16_3—C15_3—C14_3	104.4 (7)	C08_11—C14_11—C13_11	116.6 (6)
C15_3—C16_3—C17_3	107.6 (7)	C08_11—C14_11—C15_11	119.4 (6)
C20_3—C17_3—C13_3	120.2 (7)	C13_11—C14_11—C15_11	104.3 (6)
C20_3—C17_3—C16_3	112.1 (7)	C14_11—C15_11—C16_11	102.8 (6)
C13_3—C17_3—C16_3	101.4 (7)	C15_11—C16_11—C17_11	108.1 (6)
C22_3—C20_3—C21_3	113.1 (9)	C20_11—C17_11—C16_11	112.8 (6)
C22_3—C20_3—C17_3	111.1 (9)	C20_11—C17_11—C13_11	120.8 (6)
C21_3—C20_3—C17_3	113.1 (8)	C16_11—C17_11—C13_11	102.1 (6)
C23_3—C22_3—C20_3	132.8 (14)	C17_11—C20_11—C21_11	113.3 (7)
C22_3—C23_3—C24_3	128.8 (18)	C17_11—C20_11—C22_11	110.0 (7)
C25_3—C24_3—C23_3	110.4 (17)	C21_11—C20_11—C22_11	110.0 (8)
C26_3—C25_3—C24_3	109 (2)	C23_11—C22_11—C20_11	115.3 (8)
C26_3—C25_3—C27_3	102.0 (19)	C24_11—C23_11—C22_11	115.4 (9)
C24_3—C25_3—C27_3	95 (2)	C23_11—C24_11—C25_11	114.1 (11)
C10_4—C01_4—C02_4	114.4 (7)	C27_11—C25_11—C24_11	101.9 (18)
C03_4—C02_4—C01_4	110.7 (8)	C27_11—C25_11—C26_11	93.0 (16)
O03_4—C03_4—C02_4	110.5 (8)	C24_11—C25_11—C26_11	103.5 (16)
O03_4—C03_4—C04_4	108.9 (8)	C02_12—C01_12—C10_12	113.5 (7)
C02_4—C03_4—C04_4	110.8 (8)	C03_12—C02_12—C01_12	112.0 (7)
C03_4—C04_4—C05_4	111.5 (8)	O03_12—C03_12—C02_12	111.4 (8)
C06_4—C05_4—C10_4	122.7 (8)	O03_12—C03_12—C04_12	107.2 (8)
C06_4—C05_4—C04_4	120.9 (8)	C02_12—C03_12—C04_12	109.8 (8)
C10_4—C05_4—C04_4	116.4 (7)	C05_12—C04_12—C03_12	111.3 (7)
C05_4—C06_4—C07_4	126.5 (8)	C06_12—C05_12—C10_12	123.5 (9)
C06_4—C07_4—C08_4	111.4 (6)	C06_12—C05_12—C04_12	119.3 (8)
C14_4—C08_4—C07_4	110.5 (6)	C10_12—C05_12—C04_12	117.2 (7)
C14_4—C08_4—C09_4	110.8 (6)	C05_12—C06_12—C07_12	124.2 (8)
C07_4—C08_4—C09_4	110.4 (6)	C06_12—C07_12—C08_12	112.3 (6)
C11_4—C09_4—C08_4	112.4 (6)	C07_12—C08_12—C14_12	112.3 (6)
C11_4—C09_4—C10_4	113.0 (6)	C07_12—C08_12—C09_12	109.9 (6)
C08_4—C09_4—C10_4	112.6 (6)	C14_12—C08_12—C09_12	110.0 (7)
C05_4—C10_4—C01_4	109.1 (7)	C11_12—C09_12—C08_12	114.1 (7)
C05_4—C10_4—C09_4	110.0 (6)	C11_12—C09_12—C10_12	114.5 (6)
C01_4—C10_4—C09_4	109.4 (6)	C08_12—C09_12—C10_12	112.2 (7)
C05_4—C10_4—C19_4	109.5 (6)	C05_12—C10_12—C09_12	111.2 (6)
C01_4—C10_4—C19_4	108.4 (7)	C05_12—C10_12—C01_12	108.8 (7)
C09_4—C10_4—C19_4	110.3 (6)	C09_12—C10_12—C01_12	108.4 (6)
C09_4—C11_4—C12_4	115.0 (6)	C05_12—C10_12—C19_12	109.3 (6)
C13_4—C12_4—C11_4	110.7 (6)	C09_12—C10_12—C19_12	110.2 (7)
C12_4—C13_4—C14_4	106.9 (6)	C01_12—C10_12—C19_12	108.9 (6)
C12_4—C13_4—C18_4	111.3 (6)	C09_12—C11_12—C12_12	115.1 (6)
C14_4—C13_4—C18_4	112.0 (6)	C13_12—C12_12—C11_12	111.8 (7)
C12_4—C13_4—C17_4	116.2 (6)	C14_12—C13_12—C12_12	105.8 (7)
C14_4—C13_4—C17_4	100.2 (6)	C14_12—C13_12—C18_12	113.7 (7)
C18_4—C13_4—C17_4	109.8 (6)	C12_12—C13_12—C18_12	111.1 (7)
C08_4—C14_4—C15_4	118.7 (6)	C14_12—C13_12—C17_12	100.9 (6)
C08_4—C14_4—C13_4	114.9 (6)	C12_12—C13_12—C17_12	116.1 (7)
C15_4—C14_4—C13_4	104.9 (6)	C18_12—C13_12—C17_12	108.9 (7)
C16_4—C15_4—C14_4	102.5 (6)	C13_12—C14_12—C08_12	115.1 (6)
C15_4—C16_4—C17_4	110.1 (7)	C13_12—C14_12—C15_12	105.3 (7)
C20_4—C17_4—C16_4	113.1 (7)	C08_12—C14_12—C15_12	116.2 (7)
C20_4—C17_4—C13_4	120.0 (7)	C16_12—C15_12—C14_12	102.6 (7)
C16_4—C17_4—C13_4	101.5 (6)	C15_12—C16_12—C17_12	108.2 (7)
C17_4—C20_4—C21_4	112.1 (7)	C20_12—C17_12—C13_12	120.8 (7)
C17_4—C20_4—C22_4	108.0 (7)	C20_12—C17_12—C16_12	112.0 (8)
C21_4—C20_4—C22_4	110.4 (7)	C13_12—C17_12—C16_12	102.0 (7)
C23_4—C22_4—C20_4	114.4 (8)	C17_12—C20_12—C22_12	111.1 (8)
C22_4—C23_4—C24_4	110.9 (10)	C17_12—C20_12—C21_12	112.9 (8)
C25_4—C24_4—C23_4	110.8 (11)	C22_12—C20_12—C21_12	109.5 (9)
C26_4—C25_4—C27_4	101.6 (18)	C23_12—C22_12—C20_12	112.9 (9)
C26_4—C25_4—C24_4	107 (2)	C24_12—C23_12—C22_12	111.5 (12)
C27_4—C25_4—C24_4	102.7 (17)	C23_12—C24_12—C25_12	115.1 (15)
C10_5—C01_5—C02_5	113.7 (8)	C27_12—C25_12—C26_12	115 (4)
C03_5—C02_5—C01_5	112.9 (8)	C27_12—C25_12—C24_12	119 (2)
O03_5—C03_5—C02_5	113.8 (9)	C26_12—C25_12—C24_12	92 (2)
O03_5—C03_5—C04_5	109.7 (8)	C02_13—C01_13—C10_13	114.4 (7)
C02_5—C03_5—C04_5	109.3 (8)	C01_13—C02_13—C03_13	109.1 (7)
C03_5—C04_5—C05_5	109.6 (8)	O03_13—C03_13—C04_13	106.8 (7)
C06_5—C05_5—C10_5	123.4 (10)	O03_13—C03_13—C02_13	110.3 (7)
C06_5—C05_5—C04_5	120.1 (9)	C04_13—C03_13—C02_13	110.1 (8)
C10_5—C05_5—C04_5	116.5 (8)	C03_13—C04_13—C05_13	112.6 (7)
C05_5—C06_5—C07_5	124.7 (10)	C06_13—C05_13—C04_13	120.7 (8)
C06_5—C07_5—C08_5	111.4 (9)	C06_13—C05_13—C10_13	122.6 (9)
C09_5—C08_5—C07_5	108.3 (8)	C04_13—C05_13—C10_13	116.7 (7)
C09_5—C08_5—C14_5	108.5 (8)	C05_13—C06_13—C07_13	124.7 (8)
C07_5—C08_5—C14_5	108.7 (9)	C06_13—C07_13—C08_13	113.1 (7)
C11_5—C09_5—C08_5	114.3 (8)	C14_13—C08_13—C07_13	110.5 (7)
C11_5—C09_5—C10_5	112.8 (8)	C14_13—C08_13—C09_13	109.9 (6)
C08_5—C09_5—C10_5	111.7 (8)	C07_13—C08_13—C09_13	110.4 (7)
C05_5—C10_5—C01_5	109.1 (7)	C08_13—C09_13—C11_13	111.8 (7)
C05_5—C10_5—C19_5	106.3 (8)	C08_13—C09_13—C10_13	112.4 (6)
C01_5—C10_5—C19_5	110.9 (8)	C11_13—C09_13—C10_13	113.9 (6)
C05_5—C10_5—C09_5	110.6 (8)	C05_13—C10_13—C01_13	107.7 (7)
C01_5—C10_5—C09_5	109.3 (7)	C05_13—C10_13—C09_13	110.3 (7)
C19_5—C10_5—C09_5	110.6 (7)	C01_13—C10_13—C09_13	109.2 (6)
C09_5—C11_5—C12_5	113.4 (9)	C05_13—C10_13—C19_13	109.3 (6)
C13_5—C12_5—C11_5	115.0 (9)	C01_13—C10_13—C19_13	110.1 (6)
C12_5—C13_5—C14_5	107.0 (9)	C09_13—C10_13—C19_13	110.1 (7)
C12_5—C13_5—C18_5	111.9 (10)	C09_13—C11_13—C12_13	114.8 (7)
C14_5—C13_5—C18_5	111.3 (10)	C13_13—C12_13—C11_13	111.2 (7)
C12_5—C13_5—C17_5	118.7 (10)	C12_13—C13_13—C14_13	106.2 (8)
C14_5—C13_5—C17_5	98.8 (10)	C12_13—C13_13—C18_13	111.0 (7)
C18_5—C13_5—C17_5	108.3 (10)	C14_13—C13_13—C18_13	113.0 (7)
C13_5—C14_5—C15_5	107.5 (10)	C12_13—C13_13—C17_13	115.3 (8)
C13_5—C14_5—C08_5	113.3 (10)	C14_13—C13_13—C17_13	101.3 (8)
C15_5—C14_5—C08_5	115.3 (10)	C18_13—C13_13—C17_13	109.8 (8)
C14_5—C15_5—C16_5	102.0 (10)	C08_13—C14_13—C13_13	115.7 (7)
C17_5—C16_5—C15_5	104.9 (10)	C08_13—C14_13—C15_13	118.2 (7)
C13_5—C17_5—C20_5	122.0 (12)	C13_13—C14_13—C15_13	104.3 (8)
C13_5—C17_5—C16_5	105.3 (10)	C14_13—C15_13—C16_13	103.6 (7)
C20_5—C17_5—C16_5	108.4 (11)	C15_13—C16_13—C17_13	106.3 (8)
C17_5—C20_5—C22_5	110.3 (12)	C13_13—C17_13—C20_13	121.6 (9)
C17_5—C20_5—C21_5	106.8 (11)	C13_13—C17_13—C16_13	103.4 (8)
C22_5—C20_5—C21_5	108.2 (11)	C20_13—C17_13—C16_13	110.1 (9)
C23_5—C22_5—C20_5	111.3 (12)	C21_13—C20_13—C22_13	112.1 (10)
C24_5—C23_5—C22_5	108.5 (13)	C21_13—C20_13—C17_13	111.7 (9)
C25_5—C24_5—C23_5	111.0 (15)	C22_13—C20_13—C17_13	111.9 (10)
C26_5—C25_5—C27_5	111 (3)	C20_13—C22_13—C23_13	114.8 (11)
C26_5—C25_5—C24_5	112 (3)	C22_13—C23_13—C24_13	106.4 (12)
C27_5—C25_5—C24_5	102 (2)	C25_13—C24_13—C23_13	107.6 (16)
C02_6—C01_6—C10_6	113.5 (7)	C26_13—C25_13—C24_13	92 (3)
C03_6—C02_6—C01_6	111.1 (8)	C26_13—C25_13—C27_13	118 (4)
O03_6—C03_6—C02_6	112.0 (7)	C24_13—C25_13—C27_13	83 (2)
O03_6—C03_6—C04_6	108.9 (7)	C02_14—C01_14—C10_14	114.7 (7)
C02_6—C03_6—C04_6	109.0 (8)	C03_14—C02_14—C01_14	110.4 (7)
C03_6—C04_6—C05_6	111.5 (8)	O03_14—C03_14—C02_14	112.1 (7)
C06_6—C05_6—C10_6	122.2 (9)	O03_14—C03_14—C04_14	109.8 (7)
C06_6—C05_6—C04_6	119.4 (8)	C02_14—C03_14—C04_14	108.7 (8)
C10_6—C05_6—C04_6	118.4 (7)	C03_14—C04_14—C05_14	112.3 (7)
C05_6—C06_6—C07_6	125.1 (9)	C06_14—C05_14—C10_14	122.0 (8)
C06_6—C07_6—C08_6	112.0 (7)	C06_14—C05_14—C04_14	121.3 (8)
C14_6—C08_6—C09_6	111.6 (8)	C10_14—C05_14—C04_14	116.7 (7)
C14_6—C08_6—C07_6	109.2 (8)	C05_14—C06_14—C07_14	126.4 (8)
C09_6—C08_6—C07_6	109.9 (8)	C06_14—C07_14—C08_14	112.6 (7)
C08_6—C09_6—C10_6	113.5 (7)	C14_14—C08_14—C09_14	109.0 (7)
C08_6—C09_6—C11_6	110.7 (8)	C14_14—C08_14—C07_14	109.2 (7)
C10_6—C09_6—C11_6	114.4 (7)	C09_14—C08_14—C07_14	109.2 (7)
C05_6—C10_6—C09_6	111.3 (7)	C08_14—C09_14—C11_14	109.0 (7)
C05_6—C10_6—C19_6	107.9 (7)	C08_14—C09_14—C10_14	114.6 (6)
C09_6—C10_6—C19_6	110.4 (8)	C11_14—C09_14—C10_14	112.6 (6)
C05_6—C10_6—C01_6	109.9 (8)	C05_14—C10_14—C01_14	109.3 (7)
C09_6—C10_6—C01_6	107.7 (7)	C05_14—C10_14—C09_14	109.9 (7)
C19_6—C10_6—C01_6	109.6 (7)	C01_14—C10_14—C09_14	108.2 (6)
C12_6—C11_6—C09_6	113.3 (9)	C05_14—C10_14—C19_14	108.1 (6)
C11_6—C12_6—C13_6	111.9 (10)	C01_14—C10_14—C19_14	109.4 (7)
C14_6—C13_6—C12_6	106.4 (10)	C09_14—C10_14—C19_14	111.9 (7)
C14_6—C13_6—C18_6	111.3 (10)	C09_14—C11_14—C12_14	113.3 (7)
C12_6—C13_6—C18_6	110.9 (10)	C13_14—C12_14—C11_14	110.4 (7)
C14_6—C13_6—C17_6	101.2 (10)	C12_14—C13_14—C18_14	111.3 (8)
C12_6—C13_6—C17_6	117.4 (10)	C12_14—C13_14—C17_14	114.9 (8)
C18_6—C13_6—C17_6	109.2 (10)	C18_14—C13_14—C17_14	111.0 (8)
C13_6—C14_6—C08_6	115.4 (9)	C12_14—C13_14—C14_14	106.7 (8)
C13_6—C14_6—C15_6	106.7 (10)	C18_14—C13_14—C14_14	112.1 (8)
C08_6—C14_6—C15_6	116.3 (9)	C17_14—C13_14—C14_14	100.3 (7)
C14_6—C15_6—C16_6	99.2 (10)	C08_14—C14_14—C15_14	118.6 (8)
C17_6—C16_6—C15_6	111.2 (12)	C08_14—C14_14—C13_14	115.1 (7)
C16_6—C17_6—C20_6	113.9 (14)	C15_14—C14_14—C13_14	104.6 (8)
C16_6—C17_6—C13_6	100.7 (11)	C14_14—C15_14—C16_14	103.5 (8)
C20_6—C17_6—C13_6	121.1 (13)	C15_14—C16_14—C17_14	106.0 (8)
C22_6—C20_6—C21_6	113.5 (14)	C13_14—C17_14—C20_14	120.4 (8)
C22_6—C20_6—C17_6	109.7 (14)	C13_14—C17_14—C16_14	102.7 (8)
C21_6—C20_6—C17_6	108.3 (14)	C20_14—C17_14—C16_14	112.2 (9)
C20_6—C22_6—C23_6	116.4 (14)	C22_14—C20_14—C21_14	110.3 (9)
C22_6—C23_6—C24_6	108.3 (14)	C22_14—C20_14—C17_14	110.7 (9)
C25_6—C24_6—C23_6	110.6 (18)	C21_14—C20_14—C17_14	110.4 (9)
C24_6—C25_6—C26_6	103 (3)	C20_14—C22_14—C23_14	114.2 (10)
C24_6—C25_6—C27_6	85 (2)	C24_14—C23_14—C22_14	111.0 (11)
C26_6—C25_6—C27_6	111 (5)	C25_14—C24_14—C23_14	116.4 (14)
C02_7—C01_7—C10_7	115.1 (8)	C27_14—C25_14—C24_14	114 (2)
C03_7—C02_7—C01_7	111.1 (7)	C27_14—C25_14—C26_14	112 (3)
O03_7—C03_7—C02_7	108.2 (7)	C24_14—C25_14—C26_14	104 (2)
O03_7—C03_7—C04_7	111.6 (8)	C02_15—C01_15—C10_15	114.1 (7)
C02_7—C03_7—C04_7	110.4 (7)	C03_15—C02_15—C01_15	111.3 (7)
C05_7—C04_7—C03_7	113.1 (7)	O03_15—C03_15—C02_15	108.0 (7)
C06_7—C05_7—C04_7	122.5 (8)	O03_15—C03_15—C04_15	111.9 (7)
C06_7—C05_7—C10_7	121.4 (8)	C02_15—C03_15—C04_15	111.6 (7)
C04_7—C05_7—C10_7	116.0 (7)	C03_15—C04_15—C05_15	111.6 (7)
C05_7—C06_7—C07_7	126.9 (8)	C06_15—C05_15—C10_15	123.3 (8)
C06_7—C07_7—C08_7	113.0 (6)	C06_15—C05_15—C04_15	119.9 (8)
C14_7—C08_7—C09_7	109.5 (7)	C10_15—C05_15—C04_15	116.7 (7)
C14_7—C08_7—C07_7	110.7 (6)	C05_15—C06_15—C07_15	125.5 (7)
C09_7—C08_7—C07_7	107.9 (6)	C08_15—C07_15—C06_15	112.3 (6)
C11_7—C09_7—C08_7	111.1 (6)	C07_15—C08_15—C14_15	109.9 (6)
C11_7—C09_7—C10_7	112.9 (6)	C07_15—C08_15—C09_15	110.8 (6)
C08_7—C09_7—C10_7	112.6 (7)	C14_15—C08_15—C09_15	109.6 (6)
C01_7—C10_7—C05_7	106.3 (6)	C11_15—C09_15—C08_15	111.2 (6)
C01_7—C10_7—C19_7	111.4 (7)	C11_15—C09_15—C10_15	114.7 (6)
C05_7—C10_7—C19_7	108.0 (7)	C08_15—C09_15—C10_15	111.8 (6)
C01_7—C10_7—C09_7	108.3 (7)	C05_15—C10_15—C01_15	108.6 (6)
C05_7—C10_7—C09_7	110.0 (6)	C05_15—C10_15—C09_15	110.7 (6)
C19_7—C10_7—C09_7	112.7 (6)	C01_15—C10_15—C09_15	107.5 (6)
C12_7—C11_7—C09_7	113.0 (6)	C05_15—C10_15—C19_15	109.4 (6)
C11_7—C12_7—C13_7	111.9 (7)	C01_15—C10_15—C19_15	109.5 (6)
C14_7—C13_7—C18_7	111.8 (7)	C09_15—C10_15—C19_15	111.1 (6)
C14_7—C13_7—C12_7	105.5 (6)	C09_15—C11_15—C12_15	114.4 (6)
C18_7—C13_7—C12_7	112.5 (7)	C13_15—C12_15—C11_15	111.7 (7)
C14_7—C13_7—C17_7	99.8 (6)	C12_15—C13_15—C18_15	110.6 (6)
C18_7—C13_7—C17_7	110.1 (7)	C12_15—C13_15—C14_15	106.8 (6)
C12_7—C13_7—C17_7	116.2 (7)	C18_15—C13_15—C14_15	112.8 (7)
C08_7—C14_7—C15_7	119.1 (7)	C12_15—C13_15—C17_15	116.8 (7)
C08_7—C14_7—C13_7	116.7 (7)	C18_15—C13_15—C17_15	110.0 (6)
C15_7—C14_7—C13_7	104.0 (7)	C14_15—C13_15—C17_15	99.5 (6)
C14_7—C15_7—C16_7	102.3 (6)	C08_15—C14_15—C15_15	118.6 (7)
C15_7—C16_7—C17_7	107.9 (6)	C08_15—C14_15—C13_15	115.4 (6)
C20_7—C17_7—C16_7	112.5 (6)	C15_15—C14_15—C13_15	103.8 (6)
C20_7—C17_7—C13_7	121.0 (6)	C14_15—C15_15—C16_15	103.8 (7)
C16_7—C17_7—C13_7	103.0 (7)	C15_15—C16_15—C17_15	106.6 (7)
C17_7—C20_7—C21_7	112.2 (7)	C20_15—C17_15—C16_15	112.2 (7)
C17_7—C20_7—C22_7	109.7 (7)	C20_15—C17_15—C13_15	120.3 (7)
C21_7—C20_7—C22_7	109.0 (8)	C16_15—C17_15—C13_15	103.3 (7)
C23_7—C22_7—C20_7	115.8 (8)	C21_15—C20_15—C17_15	113.5 (8)
C22_7—C23_7—C24_7	114.3 (9)	C21_15—C20_15—C22_15	108.5 (8)
C23_7—C24_7—C25_7	111.5 (10)	C17_15—C20_15—C22_15	116.3 (8)
C27_7—C25_7—C26_7	95.6 (14)	C23_15—C22_15—C20_15	113.9 (10)
C27_7—C25_7—C27'_7	134 (2)	C22_15—C23_15—C24_15	112.7 (10)
C26_7—C25_7—C27'_7	94.0 (12)	C25_15—C24_15—C23_15	117.3 (13)
C27_7—C25_7—C24_7	113.1 (16)	C24_15—C25_15—C27_15	110.2 (17)
C26_7—C25_7—C24_7	105.9 (15)	C24_15—C25_15—C26_15	111.3 (15)
C27'_7—C25_7—C24_7	107.4 (17)	C27_15—C25_15—C26_15	104.4 (16)
C10_8—C01_8—C02_8	113.5 (7)	C02_16—C01_16—C10_16	113.7 (7)
C03_8—C02_8—C01_8	109.1 (8)	C03_16—C02_16—C01_16	111.7 (8)
O03_8—C03_8—C02_8	110.8 (8)	O03_16—C03_16—C02_16	110.8 (8)
O03_8—C03_8—C04_8	109.9 (8)	O03_16—C03_16—C04_16	107.2 (8)
C02_8—C03_8—C04_8	109.1 (8)	C02_16—C03_16—C04_16	110.2 (8)
C05_8—C04_8—C03_8	112.9 (8)	C03_16—C04_16—C05_16	110.6 (7)
C06_8—C05_8—C10_8	122.6 (9)	C06_16—C05_16—C10_16	124.8 (8)
C06_8—C05_8—C04_8	121.2 (9)	C06_16—C05_16—C04_16	119.2 (9)
C10_8—C05_8—C04_8	116.1 (8)	C10_16—C05_16—C04_16	116.0 (7)
C05_8—C06_8—C07_8	126.1 (9)	C05_16—C06_16—C07_16	123.3 (8)
C06_8—C07_8—C08_8	111.9 (7)	C06_16—C07_16—C08_16	112.5 (6)
C14_8—C08_8—C07_8	111.5 (7)	C14_16—C08_16—C07_16	110.6 (6)
C14_8—C08_8—C09_8	110.4 (7)	C14_16—C08_16—C09_16	109.0 (6)
C07_8—C08_8—C09_8	109.1 (7)	C07_16—C08_16—C09_16	109.3 (6)
C11_8—C09_8—C10_8	114.6 (6)	C10_16—C09_16—C11_16	112.6 (6)
C11_8—C09_8—C08_8	112.5 (7)	C10_16—C09_16—C08_16	112.1 (7)
C10_8—C09_8—C08_8	111.1 (6)	C11_16—C09_16—C08_16	110.6 (6)
C05_8—C10_8—C01_8	108.7 (7)	C05_16—C10_16—C09_16	110.1 (6)
C05_8—C10_8—C19_8	108.9 (6)	C05_16—C10_16—C19_16	109.2 (6)
C01_8—C10_8—C19_8	109.3 (6)	C09_16—C10_16—C19_16	112.3 (7)
C05_8—C10_8—C09_8	109.9 (7)	C05_16—C10_16—C01_16	107.5 (7)
C01_8—C10_8—C09_8	108.1 (6)	C09_16—C10_16—C01_16	108.2 (6)
C19_8—C10_8—C09_8	111.8 (7)	C19_16—C10_16—C01_16	109.4 (6)
C09_8—C11_8—C12_8	116.1 (7)	C12_16—C11_16—C09_16	113.9 (6)
C13_8—C12_8—C11_8	112.2 (7)	C11_16—C12_16—C13_16	110.7 (7)
C12_8—C13_8—C18_8	110.2 (7)	C14_16—C13_16—C18_16	112.8 (7)
C12_8—C13_8—C14_8	106.2 (7)	C14_16—C13_16—C12_16	105.2 (6)
C18_8—C13_8—C14_8	111.7 (7)	C18_16—C13_16—C12_16	111.0 (6)
C12_8—C13_8—C17_8	116.9 (7)	C14_16—C13_16—C17_16	102.7 (6)
C18_8—C13_8—C17_8	110.1 (7)	C18_16—C13_16—C17_16	109.7 (7)
C14_8—C13_8—C17_8	101.5 (7)	C12_16—C13_16—C17_16	115.1 (7)
C08_8—C14_8—C15_8	118.4 (7)	C08_16—C14_16—C13_16	116.0 (6)
C08_8—C14_8—C13_8	115.8 (7)	C08_16—C14_16—C15_16	118.1 (7)
C15_8—C14_8—C13_8	103.6 (7)	C13_16—C14_16—C15_16	103.8 (6)
C14_8—C15_8—C16_8	104.6 (7)	C14_16—C15_16—C16_16	102.9 (7)
C15_8—C16_8—C17_8	107.7 (7)	C17_16—C16_16—C15_16	107.8 (7)
C20_8—C17_8—C13_8	119.8 (8)	C20_16—C17_16—C16_16	111.9 (7)
C20_8—C17_8—C16_8	111.6 (8)	C20_16—C17_16—C13_16	122.1 (7)
C13_8—C17_8—C16_8	102.4 (7)	C16_16—C17_16—C13_16	102.4 (7)
C17_8—C20_8—C21_8	111.9 (8)	C17_16—C20_16—C22_16	109.8 (7)
C17_8—C20_8—C22_8	109.6 (9)	C17_16—C20_16—C21_16	111.7 (7)
C21_8—C20_8—C22_8	110.6 (9)	C22_16—C20_16—C21_16	110.4 (7)
C23_8—C22_8—C20_8	111.6 (10)	C23_16—C22_16—C20_16	116.0 (8)
C24_8—C23_8—C22_8	113.6 (13)	C22_16—C23_16—C24_16	109.5 (10)
C23_8—C24_8—C25_8	118.2 (17)	C25_16—C24_16—C23_16	108.0 (11)
C27_8—C25_8—C26_8	102 (2)	C26_16—C25_16—C27_16	101.1 (19)
C27_8—C25_8—C24_8	122 (3)	C26_16—C25_16—C24_16	105 (2)
C26_8—C25_8—C24_8	95 (2)	C27_16—C25_16—C24_16	97.0 (17)

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