/* A template for quantitative multiphase Rietveld refinement using TOPAS Associated with publication "Rietveld-based Quantitative Phase Analysis of Sugars in Confectionary" by Nicholls et al. Please note the following TOPAS input file conventions Text contained between lines starting /* and ending */ are comments Text after lines starting with ' are comments Any parameter flagged with an @ symbol is one that is refined during the Rietveld fit e.g. a phase scale factor Any parameter not flagged with an @ symbol is treated as fixed e.g. the LP_Factor parameter value */ ' Profile fit parameters (inc. background) r_exp 1.621 r_wp 3.545 ' Profile fit parameters (exc. background) r_exp_dash 5.329 r_wp_dash 11.655 ' Tell TOPAS what diffraction datafile to work with ' For example, xdd "sucrose.raw" xdd ' Tell TOPAS to model the background with 18th order Chebyshev polynomial bkg @ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ' Define the range of diffraction data you wish to fit, values in two-theta start_X 5.5000 finish_X 80.0000 ' Allow the zero point for the diffractometer to refine Zero_Error(@, 0.01067`) ' The argument to the LP_Factor macro is the monochromator take-off angle. ' The value of 27.28 is appropriate for the D8 Advance diffactometers ' at Uni. of Reading LP_Factor( 27.28) ' Model the low angle asymmetry in the pattern attributable to axial divergence Simple_Axial_Model(@, 11.12570) ' Specify the incident wavelength and the step size of the diffraction data lam ymin_on_ymax 0.001 la 1 lo 1.540600 x_calculation_step 0.017 ' Allow peak widths to be described by crystallite size and strain terms ' (Lorentzian and Gaussian). These parameters are normally first refined ' in a Pawley-type refinement, then used in the Rietveld refinement. The ' values below are simply initial values CS_L(@, 1000) CS_G(@, 1000) Strain_L(@, 0.1) Strain_G(@, 0.1) ' ????? PV(pva1, pvxo1, pvfwhm1, pvg1, 8952.37120, 20, 7.48076, 1.00000) /* From this point onwards, there is a series of blocks that define the various possible crystalline contributions to the diffraction pattern. The presence of the keyword str marks the start of a new crystalline phase. The phase is defined by a space group, lattice parameters and atomic coordinates + temperature factors. The overall contribution of any phase to the observed diffraction pattern is evidenced by the value of the refineable scale factor for that phase. It is from these scale factors that the percentage contributions to the pattern are ultimately determined. */ str phase_name "Diamond" space_group "Fd-3m" Cubic(@ 3.55449) volume 45.3272472 scale @ 0.01 site C x 0.00000 y 0.00000 z 0.00000 occ C 1.0 beq @ 0.09 str phase_name "Sucrose" ' COORDINATES AND BISO VALUES TAKEN DIRECTLY FROM HYNES AND LE PAGE ' J APPL CRYST. (1991) 24, 352-354 ' "Sucrose, a convenient test crystal for absolute structures" ' Note that this single-crystal structure was solved from data collected at 300K ' Structure available in CSD as SUCROS08 volume 713.97933` space_group "P21" a @ 10.85769 b @ 8.69932 c @ 7.75628 al 90 be @ 102.95101 ga 90 scale @ 0.001 site O1 x 0.1706 y 0.34690 z 0.3910 occ O 1 beq 1.61 site O2 x 0.2291 y 0.4361 z 0.7475 occ O 1 beq 2.45 site O3 x 0.3086 y 0.7479 z 0.7023 occ O 1 beq 3.17 site O4 x 0.3484 y 0.8137 z 0.3549 occ O 1 beq 3.85 site O5 x 0.3772 y 0.3988 z 0.3688 occ O 1 beq 1.78 site O6 x 0.5817 y 0.5461 z 0.2855 occ O 1 beq 2.81 site O7 x 0.0296 y 0.2351 z 0.6205 occ O 1 beq 2.42 site O8 x 0.2123 y 0.0945 z 0.3162 occ O 1 beq 1.81 site O9 x -0.0745 y 0.3179 z 0.2044 occ O 1 beq 2.22 site O10 x -0.0222 y 0.0985 z -0.0890 occ O 1 beq 2.45 site O11 x 0.3265 y 0.2385 z 0.0397 occ O 1 beq 2.74 site C1 x 0.2993 y 0.3585 z 0.4857 occ C 1 beq 1.69 site C2 x 0.3134 y 0.4766 z 0.6342 occ C 1 beq 1.80 site C3 x 0.2852 y 0.6373 z 0.5644 occ C 1 beq 1.89 site C4 x 0.3744 y 0.6713 z 0.4426 occ C 1 beq 2.10 site C5 x 0.3592 y 0.5523 z 0.2960 occ C 1 beq 2.03 site C6 x 0.4576 y 0.5718 z 0.1837 occ C 1 beq 2.55 site C7 x 0.1030 y 0.1316 z 0.5430 occ C 1 beq 2.02 site C8 x 0.1247 y 0.1934 z 0.3692 occ C 1 beq 1.49 site C9 x 0.0073 y 0.1910 z 0.2149 occ C 1 beq 1.59 site C10 x 0.0653 y 0.1670 z 0.0555 occ C 1 beq 1.63 site C11 x 0.1767 y 0.0624 z 0.1278 occ C 1 beq 1.99 site C12 x 0.2886 y 0.0811 z 0.0472 occ C 1 beq 2.48 site H1 x 0.269 y 0.375 z 0.836 occ H 1 beq 4.5 site H2 x 0.244 y 0.762 z 0.737 occ H 1 beq 3.2 site H3 x 0.337 y 0.892 z 0.431 occ H 1 beq 5.5 site H4 x 0.603 y 0.419 z 0.296 occ H 1 beq 10.6 site H5 x 0.078 y 0.318 z 0.651 occ H 1 beq 2.6 site H6 x -0.033 y 0.387 z 0.186 occ H 1 beq 2.1 site H7 x -0.008 y 0.146 z -0.177 occ H 1 beq 6.4 site H8 x 0.345 y 0.286 z 0.147 occ H 1 beq 9.0 site H9 x 0.328 y 0.264 z 0.526 occ H 1 beq 2.8 site H10 x 0.403 y 0.475 z 0.706 occ H 1 beq 1.4 site H11 x 0.197 y 0.645 z 0.494 occ H 1 beq 2.0 site H12 x 0.459 y 0.677 z 0.516 occ H 1 beq 1.6 site H13 x 0.280 y 0.556 z 0.223 occ H 1 beq 1.6 site H14 x 0.442 y 0.674 z 0.130 occ H 1 beq 2.8 site H15 x 0.434 y 0.493 z 0.066 occ H 1 beq 3.1 site H16 x 0.054 y 0.033 z 0.512 occ H 1 beq 1.6 site H17 x 0.183 y 0.107 z 0.624 occ H 1 beq 0.9 site H18 x -0.045 y 0.092 z 0.230 occ H 1 beq 1.3 site H19 x 0.089 y 0.260 z 0.026 occ H 1 beq 0.9 site H20 x 0.151 y -0.027 z 0.112 occ H 1 beq 2.6 site H21 x 0.365 y 0.015 z 0.117 occ H 1 beq 2.4 site H22 x 0.270 y 0.036 z -0.078 occ H 1 beq 2.0 str phase_name "Beta-lactose" ' COORDINATES AND BISO VALUES TAKEN DIRECTLY FROM HIROTSU AND SHIMADA ' BULL CHEM SOC JAP 47(8) 1872-1879 [1974] ' "The crystal and molecular structure of beta-lactose" ' Note that this single-crystal structure was solved from data collected at RT ' Structure available in CSD as BLACTO ' Note that no Biso values are reported for the H atoms and so they should be refined volume 714.775148` space_group "P21" a @ 10.81964 b @ 13.33442 c @ 4.95634 al 90 be @ 91.64360 ga 90 scale @ 0.001 site HC1 x 0.813 y 0.585 z 0.21 occ H 1 beq 6.0 site HC2 x 0.67 y 0.703 z -0.19 occ H 1 beq 6.0 site HC3 x 0.721 y 0.737 z 0.36 occ H 1 beq 6.0 site HC4 x 0.51 y 0.718 z 0.416 occ H 1 beq 6.0 site HC5 x 0.632 y 0.571 z 0.444 occ H 1 beq 6.0 site HC6-1 x 0.399 y 0.533 z 0.157 occ H 1 beq 6.0 site HC6-2 x 0.418 y 0.545 z 0.495 occ H 1 beq 6.0 site HC1p x 0.94 y 0.309 z -0.676 occ H 1 beq 6.0 site HC2p x 0.832 y 0.233 z -0.215 occ H 1 beq 6.0 site HC3p x 0.754 y 0.41 z -0.543 occ H 1 beq 6.0 site HC4p x 0.852 y 0.422 z 0.018 occ H 1 beq 6.0 site HC5p x 0.979 y 0.473 z -0.48 occ H 1 beq 6.0 site HC6p-1 x 1.099 y 0.458 z 0.08 occ H 1 beq 6.0 site HC6p-2 x 1.04 y 0.566 z -0.054 occ H 1 beq 6.0 site HO2 x 0.882 y 0.788 z 0.013 occ H 1 beq 6.0 site HO3 x 0.575 y 0.865 z 0.05 occ H 1 beq 6.0 site HO4 x 0.361 y 0.735 z -0.025 occ H 1 beq 6.0 site HO6 x 0.535 y 0.4 z 0.492 occ H 1 beq 6.0 site HO1p x 1.077 y 0.191 z -0.588 occ H 1 beq 6.0 site HO2p x 0.794 y 0.171 z -0.645 occ H 1 beq 6.0 site HO6p x 1.22 y 0.455 z -0.246 occ H 1 beq 6.0 site HO3p x 0.652 y 0.439 z -0.093 occ H 1 beq 6.0 site C1 x 0.7544 y 0.5881 z 0.0177 occ C 1 ADPs { 0.000877795 0.023471512 0.000937221 0.000000000 0.000401199 -0.000474673 } site C2 x 0.7328 y 0.6984 z -0.0391 occ C 1 ADPs { 0.000926562 0.022568762 0.000758946 0.000148364 0.000312044 0.000000000 } site C3 x 0.666 y 0.746 z 0.1955 occ C 1 ADPs { 0.001121627 0.017152259 0.000886285 -0.000148364 0.000546077 0.001288397 } site C4 x 0.5466 y 0.688 z 0.2375 occ C 1 ADPs { 0.001072861 0.01986051 0.00104928 -0.000593457 0.000300899 0.001627449 } site C5 x 0.5744 y 0.5768 z 0.2829 occ C 1 ADPs { 0.000999711 0.020763261 0.00085063 0.000593457 0.000791254 0.001152776 } site C6 x 0.4573 y 0.5163 z 0.306 occ C 1 ADPs { 0.001389843 0.022568762 0.001808226 0.002077099 0.001092153 0.001356207 } site C1p x 0.9553 y 0.2796 z -0.478 occ C 1 ADPs { 0.001048478 0.021666011 0.001207182 -0.001632007 0.000434633 0.001695259 } site C2p x 0.8242 y 0.2694 z -0.376 occ C 1 ADPs { 0.001146011 0.023471512 0.00150261 0.000741821 0.000936132 0.002305552 } site C3p x 0.7684 y 0.3742 z -0.3392 occ C 1 ADPs { 0.000829029 0.027082514 0.001207182 0.001186914 0.000813543 0.000745914 } site C4p x 0.8557 y 0.4444 z -0.18 occ C 1 ADPs { 0.000877795 0.014444008 0.001156246 -0.000890185 0.000501499 -0.001559638 } site C5p x 0.9857 y 0.4431 z -0.2897 occ C 1 ADPs { 0.000950945 0.01895776 0.00117662 -0.001335278 0.000412344 -0.001424018 } site C6p x 1.0788 y 0.5001 z -0.1179 occ C 1 ADPs { 0.000902179 0.028888015 0.001736916 0.000741821 0.000557221 0.000813724 } site O1 x 0.8086 y 0.5456 z -0.2101 occ O 1 ADPs { 0.001121627 0.018055009 0.000927034 -0.001632007 0.00057951 -0.000881535 } site O2 x 0.8442 y 0.7471 z -0.1082 occ O 1 ADPs { 0.001487376 0.027082514 0.001242837 0.004005835 0.000880409 0.002780225 } site O3 x 0.6449 y 0.85 z 0.1506 occ O 1 ADPs { 0.001462992 0.014444008 0.0014313 -0.000593457 0.000111444 0.001491828 } site O4 x 0.4682 y 0.698 z 0.0058 occ O 1 ADPs { 0.001024095 0.031596267 0.001466955 -0.002077099 -0.000300899 -0.000474673 } site O5 x 0.641 y 0.5386 z 0.0566 occ O 1 ADPs { 0.000902179 0.01895776 0.00097797 0.000741821 0.000835832 0.002848035 } site O6 x 0.4802 y 0.4118 z 0.3041 occ O 1 ADPs { 0.001926273 0.01895776 0.001726729 0.003412378 0.000156022 -0.001559638 } site O1p x 1.0099 y 0.1856 z -0.4838 occ O 1 ADPs { 0.001170394 0.024374263 0.001640137 -0.002077099 0.000690954 0.002915845 } site O2p x 0.7472 y 0.2183 z -0.5615 occ O 1 ADPs { 0.001316693 0.03791552 0.003127467 -0.002670556 -0.00067981 0.011731192 } site O3p x 0.6516 y 0.3647 z -0.223 occ O 1 ADPs { 0.001048478 0.033401768 0.002516236 0.002373828 0.001526786 0.007933812 } site O5p x 1.028 y 0.3412 z -0.3 occ O 1 ADPs { 0.000829029 0.01895776 0.001492423 -0.002225464 0.000222888 0.001559638 } site O6p x 1.191 y 0.5153 z -0.2549 occ O 1 ADPs { 0.001048478 0.027985265 0.002949191 0.000741821 0.000668665 -0.004678915 } str phase_name "alpha-Lactose.H2O" ' COORDINATES AND TEMPERATURE FACTOR VALUES TAKEN DIRECTLY FROM RIES, RAO AND SUNDARALINGAM ' ACTA CRYST B27, 994 [1971] ' "STRUCTURAL CHEMISTRY OF CARBOHYDRATES III" ' Note that this single-crystal structure was solved from data collected at RT ' Structure available in CSD as LACTOS10 volume 785.799556 space_group "P21" a @ 7.96440 b @ 21.84359 c @ 4.78483 al 90 be @ 109.85201 ga 90 scale @ 0.001 site C1 x 0.22747 y 0.34031 z 0.39038 occ C 1 ADPs { 0.004020904 0.030619049 0.004806453 0.000984161 0.001408338 0.001387836 } site C2 x 0.36079 y 0.39241 z 0.42648 occ C 1 ADPs { 0.004660593 0.037684983 0.00485652 -0.001312214 0.001242651 0.000198262 } site C3 x 0.30803 y 0.44897 z 0.56702 occ C 1 ADPs { 0.005437359 0.035329672 0.005323814 -0.003280535 0.001739711 -0.001189574 } site C4 x 0.11435 y 0.46720 z 0.40301 occ C 1 ADPs { 0.006396893 0.028263737 0.006141578 -0.000656107 0.002374844 -0.001982624 } site C5 x -0.00462 y 0.41041 z 0.38683 occ C 1 ADPs { 0.004569209 0.028263737 0.006325158 0.000656107 0.002071085 -0.001982624 } site C6 x -0.19777 y 0.42372 z 0.21408 occ C 1 ADPs { 0.004889054 0.040040295 0.008728384 0.001640268 0.001960627 -0.000991312 } site O1 x 0.26711 y 0.29441 z 0.22056 occ O 1 ADPs { 0.004843361 0.025908426 0.005957998 -0.000328054 0.002512916 0.000396525 } site O2 x 0.53208 y 0.37081 z 0.60255 occ O 1 ADPs { 0.00328983 0.058882786 0.006658939 0.000328054 0.000607518 -0.000198262 } site O3 x 0.42755 y 0.49844 z 0.56556 occ O 1 ADPs { 0.008224576 0.042395606 0.00754346 -0.008201338 0.002816675 -0.005947871 } site O4 x 0.09457 y 0.48604 z 0.11142 occ O 1 ADPs { 0.0080875 0.030619049 0.006358536 -0.001312214 0.001850169 0.001189574 } site O5 x 0.05091 y 0.36080 z 0.23479 occ O 1 ADPs { 0.003335523 0.025908426 0.00664225 -0.000328054 0.001076964 -0.002180886 } site O6 x -0.30237 y 0.36980 z 0.19878 occ O 1 ADPs { 0.004889054 0.054172163 0.007576838 -0.001968321 0.001933012 -0.000594787 } site C1p x 0.19181 y 0.10398 z 0.09644 occ C 1 ADPs { 0.005071822 0.037684983 0.006441982 0.002624428 0.000856048 0.000594787 } site C2p x 0.03239 y 0.14025 z 0.12064 occ C 1 ADPs { 0.004934746 0.030619049 0.006008066 0.000656107 0.001215036 0.000793049 } site C3p x 0.05416 y 0.20917 z 0.08064 occ C 1 ADPs { 0.004020904 0.028263737 0.00737657 0.000656107 0.002015856 0.001387836 } site C4p x 0.23610 y 0.23129 z 0.28504 occ C 1 ADPs { 0.004614901 0.030619049 0.005540772 0.000656107 0.001684482 0.000594787 } site C5p x 0.38571 y 0.19233 z 0.24441 occ C 1 ADPs { 0.00502613 0.03297436 0.006024755 0.002296375 0.001905398 0.001387836 } site C6p x 0.56833 y 0.20924 z 0.45416 occ C 1 ADPs { 0.004066596 0.044750917 0.00934588 0.002296375 0.001159807 -0.001387836 } site O1p x 0.19004 y 0.10699 z -0.19173 occ O 1 ADPs { 0.006214124 0.063593409 0.005474015 0.004592749 0.001739711 -0.00337046 } site O2p x -0.13082 y 0.11634 z -0.07738 occ O 1 ADPs { 0.005757203 0.028263737 0.007943998 -0.000984161 0.001629253 0.000991312 } site O3p x -0.08848 y 0.23986 z 0.14357 occ O 1 ADPs { 0.004066596 0.030619049 0.013384635 0.000656107 0.00334135 -0.000594787 } site O5p x 0.35420 y 0.12918 z 0.29925 occ O 1 ADPs { 0.006168432 0.03297436 0.006742385 0.003280535 0.001215036 0.001784361 } site O6p x 0.70387 y 0.17312 z 0.39816 occ O 1 ADPs { 0.005163206 0.056527475 0.011331879 0.004920803 0.003313736 0.007533969 } site O12 x -0.47115 y 0.05777 z -0.08802 occ O 1 ADPs { 0.006671045 0.044750917 0.008578183 0.002296375 0.002761446 0.002577411 } site HC1 x 0.23400 y 0.32700 z 0.57200 occ H 1 beq 1.8 site HC2 x 0.36700 y 0.40200 z 0.22100 occ H 1 beq 2.8 site HC3 x 0.31900 y 0.43500 z 0.77800 occ H 1 beq 3.8 site HC4 x 0.08300 y 0.50200 z 0.51300 occ H 1 beq 2.4 site HC5 x 0.00900 y 0.39300 z 0.60100 occ H 1 beq 2.9 site HC6A x -0.20800 y 0.44200 z 0.01800 occ H 1 beq 2.9 site HC6B x -0.22900 y 0.45800 z 0.32400 occ H 1 beq 3.6 site HO2 x 0.58600 y 0.36700 z 0.49900 occ H 1 beq 3.3 site HO3 x 0.43900 y 0.51500 z 0.71400 occ H 1 beq 4.2 site HO4 x 0.10100 y 0.52000 z 0.11900 occ H 1 beq 4.1 site HO6 x -0.35100 y 0.36300 z 0.04500 occ H 1 beq 4.3 site HC1p x 0.19200 y 0.05500 z 0.15900 occ H 1 beq 1.0 site HC2p x 0.02400 y 0.13600 z 0.32000 occ H 1 beq 2.3 site HC3p x 0.05300 y 0.21900 z -0.1280 occ H 1 beq 3.8 site HC4p x 0.24700 y 0.22900 z 0.49100 occ H 1 beq 1.4 site HC5p x 0.38900 y 0.19700 z 0.03500 occ H 1 beq 2.1 site HC6pA x 0.58400 y 0.20000 z 0.67900 occ H 1 beq 3.3 site HC6pB x 0.59600 y 0.25700 z 0.47800 occ H 1 beq 4.3 site HO1p x 0.28200 y 0.09600 z -0.1950 occ H 1 beq 5.0 site HO2p x -0.13000 y 0.12800 z -0.2310 occ H 1 beq 5.6 site HCO3p x -0.07200 y 0.29000 z 0.17100 occ H 1 beq 6.8 site HCO6p x 0.74600 y 0.19000 z 0.28500 occ H 1 beq 9.8 site HO12A x -0.39900 y 0.07600 z -0.0330 occ H 1 beq 3.1 site HO12B x -0.47300 y 0.03900 z -0.2540 occ H 1 beq 6.3 str phase_name "Cocoa-butter-V" ' COORDINATES TAKEN DIRECTLY FROM VAN MECHELEN, PESCHAR, SCHENK ' ACTA CRYST B62, 1131-1138 [2006) ' "Structures of mono-unsaturated triacylglycerols. II. The [beta]2 polymorph" ' Note that this synchrotron powder structure was solved from data collected at 280K ' Structure available in CSD as JEMSAW01 ' Note that Uiso values from the paper were converted to Biso values using B=U*8*pi^2 volume 5703.967 space_group "Cc" a @ 5.44219 b @ 127.638 c @ 8.21365 al 90 be @ 88.6936 ga 90 scale @ 0.0001 site O1 x 0.603 y 0.348190 z 0.598 occ O 1 beq 2 site C1 x 0.68371 y 0.357354 z 0.6518 occ C 1 beq 2 site C2 x 0.47928 y 0.365219 z 0.66312 occ C 1 beq 2 site O2 x 0.8931 y 0.359118 z 0.6857 occ O 1 beq 2 site C3 x 0.51784 y 0.372484 z 0.80685 occ C 1 beq 2 site C4 x 0.33235 y 0.381372 z 0.80412 occ C 1 beq 2 site C5 x 0.38527 y 0.389169 z 0.93863 occ C 1 beq 2 site C6 x 0.19655 y 0.397947 z 0.93812 occ C 1 beq 2 site C7 x 0.24505 y 0.405566 z 1.07587 occ C 1 beq 2 site C8 x 0.05385 y 0.414243 z 1.07763 occ C 1 beq 2 site C9 x 0.09800 y 0.421613 z 1.21924 occ C 1 beq 2 site C10 x -0.08692 y 0.430528 z 1.21841 occ C 1 beq 2 site C11 x -0.03768 y 0.437987 z 1.35816 occ C 1 beq 2 site C12 x -0.22171 y 0.446943 z 1.35846 occ C 1 beq 2 site C13 x -0.16787 y 0.454479 z 1.49637 occ C 1 beq 2 site C14 x -0.35402 y 0.463352 z 1.49917 occ C 1 beq 2 site C15 x -0.30580 y 0.470626 z 1.64139 occ C 1 beq 2 site C16 x -0.49226 y 0.479490 z 1.64469 occ C 1 beq 2 site C17 x -0.4343 y 0.486961 z 1.78273 occ C 1 beq 2 site C18 x -0.62471 y 0.495636 z 1.7726 occ C 1 beq 2 site C19 x 0.78567 y 0.339971 z 0.57037 occ C 1 beq 2 site C20 x 0.70291 y 0.332615 z 0.43986 occ C 1 beq 2 site O3 x 0.89898 y 0.325175 z 0.3990 occ O 1 beq 2 site C21 x 0.83165 y 0.315526 z 0.3576 occ C 1 beq 2 site C22 x 1.05153 y 0.308982 z 0.31152 occ C 1 beq 2 site O4 x 0.6261 y 0.312191 z 0.3720 occ O 1 beq 2 site C23 x 0.97101 y 0.299144 z 0.22300 occ C 1 beq 2 site C24 x 1.19162 y 0.292113 z 0.18856 occ C 1 beq 2 site C25 x 1.11046 y 0.282154 z 0.10353 occ C 1 beq 2 site C26 x 1.33170 y 0.275214 z 0.06556 occ C 1 beq 2 site C27 x 1.24974 y 0.265248 z -0.01885 occ C 1 beq 2 site C28 x 1.46423 y 0.257677 z -0.03679 occ C 1 beq 2 site C29 x 1.4086 y 0.249516 z -0.16220 occ C 1 beq 2 site C30 x 1.3619 y 0.23946 z -0.13942 occ C 1 beq 2 site C31 x 1.36144 y 0.233769 z 0.02042 occ C 1 beq 2 site C32 x 1.16602 y 0.22525 z 0.02199 occ C 1 beq 2 site C33 x 1.23767 y 0.216439 z 0.13622 occ C 1 beq 2 site C34 x 1.03439 y 0.20827 z 0.14562 occ C 1 beq 2 site C35 x 1.10309 y 0.199572 z 0.26258 occ C 1 beq 2 site C36 x 0.89819 y 0.191482 z 0.27325 occ C 1 beq 2 site C37 x 0.96811 y 0.18271 z 0.38848 occ C 1 beq 2 site C38 x 0.77258 y 0.174212 z 0.38886 occ C 1 beq 2 site C39 x 0.63406 y 0.338670 z 0.29087 occ C 1 beq 2 site O5 x 0.8047 y 0.347361 z 0.26366 occ O 1 beq 2 site C40 x 0.84143 y 0.350474 z 0.11047 occ C 1 beq 2 site C41 x 1.06842 y 0.357090 z 0.09409 occ C 1 beq 2 site O6 x 0.7151 y 0.34798 z -0.00092 occ O 1 beq 2 site C42 x 1.09178 y 0.364061 z 0.24293 occ C 1 beq 2 site C43 x 0.91126 y 0.373126 z 0.23479 occ C 1 beq 2 site C44 x 0.94676 y 0.380427 z 0.37855 occ C 1 beq 2 site C45 x 0.77279 y 0.389709 z 0.36857 occ C 1 beq 2 site C46 x 0.81318 y 0.397047 z 0.51121 occ C 1 beq 2 site C47 x 0.63532 y 0.406206 z 0.50522 occ C 1 beq 2 site C48 x 0.67719 y 0.413473 z 0.64844 occ C 1 beq 2 site C49 x 0.49873 y 0.422616 z 0.64408 occ C 1 beq 2 site C50 x 0.53955 y 0.42979 z 0.78862 occ C 1 beq 2 site C51 x 0.35856 y 0.43885 z 0.78623 occ C 1 beq 2 site C52 x 0.39903 y 0.446002 z 0.93110 occ C 1 beq 2 site C53 x 0.21113 y 0.454811 z 0.93262 occ C 1 beq 2 site C54 x 0.25885 y 0.462247 z 1.07290 occ C 1 beq 2 site C55 x 0.07097 y 0.471058 z 1.07434 occ C 1 beq 2 site C56 x 0.11072 y 0.478197 z 1.21948 occ C 1 beq 2 site C57 x -0.07932 y 0.486927 z 1.22207 occ C 1 beq 2 site H1 x -0.6029 y 0.49943 z 1.6667 occ H 1 beq 4 site H2 x -0.7934 y 0.49253 z 1.7798 occ H 1 beq 4 site H3 x -0.6030 y 0.50066 z 1.8646 occ H 1 beq 4 site H4 x -0.2663 y 0.48997 z 1.7644 occ H 1 beq 4 site H5 x -0.4946 y 0.48145 z 1.8604 occ H 1 beq 4 site H6 x -0.6611 y 0.47654 z 1.6622 occ H 1 beq 4 site H7 x -0.4837 y 0.48335 z 1.5387 occ H 1 beq 4 site H8 x -0.1365 y 0.47361 z 1.6293 occ H 1 beq 4 site H9 x -0.3197 y 0.46659 z 1.7455 occ H 1 beq 4 site H10 x -0.5235 y 0.46038 z 1.5110 occ H 1 beq 4 site H11 x -0.3396 y 0.46739 z 1.3950 occ H 1 beq 4 site H12 x -0.1774 y 0.45063 z 1.6024 occ H 1 beq 4 site H13 x 0.0011 y 0.45744 z 1.4800 occ H 1 beq 4 site H14 x -0.3917 y 0.44407 z 1.3738 occ H 1 beq 4 site H15 x -0.2091 y 0.45075 z 1.2522 occ H 1 beq 4 site H16 x 0.1324 y 0.44088 z 1.3455 occ H 1 beq 4 site H17 x -0.0529 y 0.43410 z 1.4636 occ H 1 beq 4 site H18 x -0.2568 y 0.42761 z 1.2312 occ H 1 beq 4 site H19 x -0.0718 y 0.43440 z 1.1128 occ H 1 beq 4 site H20 x 0.2681 y 0.42454 z 1.2092 occ H 1 beq 4 site H21 x 0.0801 y 0.41765 z 1.3239 occ H 1 beq 4 site H22 x -0.1140 y 0.41111 z 1.0897 occ H 1 beq 4 site H23 x 0.0661 y 0.41825 z 0.9731 occ H 1 beq 4 site H24 x 0.4123 y 0.40870 z 1.0599 occ H 1 beq 4 site H25 x 0.2370 y 0.40174 z 1.1820 occ H 1 beq 4 site H26 x 0.0281 y 0.39492 z 0.9529 occ H 1 beq 4 site H27 x 0.2079 y 0.40175 z 0.8318 occ H 1 beq 4 site H28 x 0.5533 y 0.39218 z 0.9204 occ H 1 beq 4 site H29 x 0.3775 y 0.38551 z 1.0462 occ H 1 beq 4 site H30 x 0.1631 y 0.37846 z 0.8210 occ H 1 beq 4 site H31 x 0.3436 y 0.38500 z 0.6963 occ H 1 beq 4 site H32 x 0.4963 y 0.36845 z 0.9106 occ H 1 beq 4 site H33 x 0.6879 y 0.37544 z 0.8001 occ H 1 beq 4 site H34 x 0.4769 y 0.36943 z 0.5605 occ H 1 beq 4 site H35 x 0.3189 y 0.36148 z 0.6781 occ H 1 beq 4 site H36 x 0.9457 y 0.34323 z 0.5360 occ H 1 beq 4 site H37 x 0.8079 y 0.33597 z 0.6738 occ H 1 beq 4 site H38 x 0.6100 y 0.17732 z 0.4209 occ H 1 beq 4 site H39 x 0.7629 y 0.17110 z 0.2775 occ H 1 beq 4 site H40 x 0.8164 y 0.16863 z 0.4684 occ H 1 beq 4 site H41 x 0.9828 y 0.18559 z 0.5010 occ H 1 beq 4 site H42 x 1.1294 y 0.17965 z 0.3521 occ H 1 beq 4 site H43 x 0.8703 y 0.18850 z 0.1626 occ H 1 beq 4 site H44 x 0.7438 y 0.19491 z 0.3146 occ H 1 beq 4 site H45 x 1.1294 y 0.20262 z 0.3730 occ H 1 beq 4 site H46 x 1.2581 y 0.19613 z 0.2226 occ H 1 beq 4 site H47 x 1.0101 y 0.20523 z 0.0350 occ H 1 beq 4 site H48 x 0.8783 y 0.21166 z 0.1849 occ H 1 beq 4 site H49 x 1.2646 y 0.21936 z 0.2473 occ H 1 beq 4 site H50 x 1.3928 y 0.21309 z 0.0945 occ H 1 beq 4 site H51 x 1.1494 y 0.22240 z -0.0906 occ H 1 beq 4 site H52 x 1.0053 y 0.22830 z 0.0597 occ H 1 beq 4 site H53 x 1.5263 y 0.23052 z 0.0363 occ H 1 beq 4 site H54 x 1.3256 y 0.23884 z 0.1107 occ H 1 beq 4 site H55 x 1.3302 y 0.23615 z -0.2472 occ H 1 beq 4 site H56 x 1.3973 y 0.25085 z -0.2818 occ H 1 beq 4 site H57 x 1.4927 y 0.25419 z 0.0702 occ H 1 beq 4 site H58 x 1.6153 y 0.26163 z -0.0714 occ H 1 beq 4 site H59 x 1.1879 y 0.26703 z -0.1291 occ H 1 beq 4 site H60 x 1.1150 y 0.26187 z 0.0472 occ H 1 beq 4 site H61 x 1.4140 y 0.27335 z 0.1692 occ H 1 beq 4 site H62 x 1.4503 y 0.27908 z -0.0073 occ H 1 beq 4 site H63 x 1.0285 y 0.28403 z -0.0002 occ H 1 beq 4 site H64 x 0.9917 y 0.27827 z 0.1761 occ H 1 beq 4 site H65 x 1.3131 y 0.29592 z 0.1171 occ H 1 beq 4 site H66 x 1.2701 y 0.29025 z 0.2936 occ H 1 beq 4 site H67 x 0.8476 y 0.29528 z 0.2923 occ H 1 beq 4 site H68 x 0.8950 y 0.30115 z 0.1178 occ H 1 beq 4 site H69 x 1.1648 y 0.31313 z 0.2387 occ H 1 beq 4 site H70 x 1.1395 y 0.30695 z 0.4123 occ H 1 beq 4 site H71 x 0.5557 y 0.32866 z 0.4813 occ H 1 beq 4 site H72 x -0.0698 y 0.49086 z 1.1168 occ H 1 beq 4 site H73 x -0.2473 y 0.48385 z 1.2371 occ H 1 beq 4 site H74 x -0.0461 y 0.49182 z 1.3140 occ H 1 beq 4 site H75 x 0.2792 y 0.48131 z 1.2112 occ H 1 beq 4 site H76 x 0.0945 y 0.47403 z 1.3222 occ H 1 beq 4 site H77 x -0.0982 y 0.46802 z 1.0818 occ H 1 beq 4 site H78 x 0.0894 y 0.47521 z 0.9715 occ H 1 beq 4 site H79 x 0.4276 y 0.46527 z 1.0596 occ H 1 beq 4 site H80 x 0.2463 y 0.45832 z 1.1780 occ H 1 beq 4 site H81 x 0.0423 y 0.45179 z 0.9458 occ H 1 beq 4 site H82 x 0.2238 y 0.45874 z 0.8275 occ H 1 beq 4 site H83 x 0.5682 y 0.44905 z 0.9232 occ H 1 beq 4 site H84 x 0.3811 y 0.44186 z 1.0340 occ H 1 beq 4 site H85 x 0.1870 y 0.43604 z 0.7918 occ H 1 beq 4 site H86 x 0.3834 y 0.44292 z 0.6831 occ H 1 beq 4 site H87 x 0.7111 y 0.43260 z 0.7828 occ H 1 beq 4 site H88 x 0.5152 y 0.42573 z 0.8919 occ H 1 beq 4 site H89 x 0.3264 y 0.41990 z 0.6488 occ H 1 beq 4 site H90 x 0.5261 y 0.42664 z 0.5408 occ H 1 beq 4 site H91 x 0.8494 y 0.41620 z 0.6424 occ H 1 beq 4 site H92 x 0.6514 y 0.40951 z 0.7524 occ H 1 beq 4 site H93 x 0.4628 y 0.40351 z 0.5108 occ H 1 beq 4 site H94 x 0.6626 y 0.41015 z 0.4012 occ H 1 beq 4 site H95 x 0.9855 y 0.39976 z 0.5057 occ H 1 beq 4 site H96 x 0.7861 y 0.39313 z 0.6155 occ H 1 beq 4 site H97 x 0.5992 y 0.38714 z 0.3722 occ H 1 beq 4 site H98 x 0.8048 y 0.39356 z 0.2642 occ H 1 beq 4 site H99 x 1.1202 y 0.38301 z 0.3773 occ H 1 beq 4 site H100 x 0.9125 y 0.37652 z 0.4821 occ H 1 beq 4 site H101 x 0.7395 y 0.37033 z 0.2383 occ H 1 beq 4 site H102 x 0.9400 y 0.37708 z 0.1310 occ H 1 beq 4 site H103 x 1.0558 y 0.35986 z 0.3434 occ H 1 beq 4 site H104 x 1.2630 y 0.36688 z 0.2468 occ H 1 beq 4 site H105 x 1.2159 y 0.35244 z 0.0842 occ H 1 beq 4 site H106 x 1.0582 y 0.36155 z -0.0056 occ H 1 beq 4 site H107 x 0.4634 y 0.34148 z 0.3058 occ H 1 beq 4 site H108 x 0.6406 y 0.33391 z 0.1941 occ H 1 beq 4