'-------------------------------------- 'file provided by Andy Fitch March 2008 '-------------------------------------- r_wp 8.361 r_exp 3.272 r_p 6.513 gof 2.555 chi2_convergence_criteria 0.001 'do_errors '------------------------------------- 'global information/filename etc '------------------------------------- xdd luca_7-oxabicycle_50K.xye xye_format x_calculation_step 0.003 weighting = 1 / SigmaYobs^2; Lorentz_Factor lam ymin_on_ymax 0.0001 la 1 lo 0.85024 start_X 3.8 finish_X 50 Zero_Error(@, -0.00233`) Simple_Axial_Model(as , 1.50840`) bkg @ 57.4050545` 4.99185318` -14.7248001` 9.61249652` -12.133248` 4.43733164` 5.03866396` -7.13432831` 4.76767122` -0.365158791` -4.38314161` 4.32073088` -3.1368927` '------------------------------------- 'structural information here '------------------------------------- str a lpa 13.63718` b lpb 10.25929` c lpc 24.04603` al 90 be ber 102.52187` ga 90 volume 3284.20303` prm pr1 0.13495` min 0 prm pr2 0.00075` min 0 prm pr3 0.21711` min 0 prm pr4 0.00277` min 0 lor_fwhm = pr1 Tan(Th) + pr2/Cos(Th) ; gauss_fwhm = pr3 Tan(Th) + pr4/Cos(Th) ; scale scal 9.25753926e-006` r_bragg 1.77828722 space_group C2/c PO_Spherical_Harmonics(sh, 4 load sh_Cij_prm { y00 !sh_c00 1.00000 y20 sh_c20 -0.09749` y22p sh_c22p -0.02209` y22m sh_c22m -0.05042` y40 sh_c40 0.10406` y42p sh_c42p -0.00805` y42m sh_c42m 0.18902` y44p sh_c44p -0.10976` y44m sh_c44m -0.09058` } ) site C1a x 0.84783 y 0.64916 z 0.78382 occ C 1 beq terma 0.5111` site C4a x 0.70369 y 0.69119 z 0.73057 occ C 1 beq terma 0.5111` site C2a x 0.77831 y 0.58081 z 0.81709 occ C 1 beq terma 0.5111` site C5a x 0.74774 y 0.60015 z 0.69152 occ C 1 beq terma 0.5111` site C3a x 0.67269 y 0.61161 z 0.77807 occ C 1 beq terma 0.5111` site C6a x 0.85335 y 0.56935 z 0.73054 occ C 1 beq terma 0.5111` site O1a x 0.79059 y 0.76296 z 0.76056 occ O 1 beq terma 0.5111` site H1a x 0.91154 y 0.67236 z 0.80645 occ H 1 beq terma 0.5111` site H6a x 0.65275 y 0.74783 z 0.71083 occ H 1 beq terma 0.5111` site H2a x 0.78544 y 0.61757 z 0.85401 occ H 1 beq terma 0.5111` site H7a x 0.75345 y 0.64374 z 0.65751 occ H 1 beq terma 0.5111` site H9a x 0.90672 y 0.59905 z 0.71414 occ H 1 beq terma 0.5111` site H4a x 0.63217 y 0.66226 z 0.79739 occ H 1 beq terma 0.5111` site H3a x 0.79121 y 0.49024 z 0.82276 occ H 1 beq terma 0.5111` site H8a x 0.70830 y 0.52466 z 0.67983 occ H 1 beq terma 0.5111` site H5a x 0.63455 y 0.53592 z 0.76488 occ H 1 beq terma 0.5111` site H10a x 0.86496 y 0.47898 z 0.73771 occ H 1 beq terma 0.5111` site C1b x 0.35339 y 0.14152 z 0.11101 occ C 1 beq terma 0.5111` site C4b x 0.42057 y 0.23408 z 0.04849 occ C 1 beq terma 0.5111` site C2b x 0.31211 y 0.05634 z 0.05863 occ C 1 beq terma 0.5111` site C5b x 0.51396 y 0.17759 z 0.08871 occ C 1 beq terma 0.5111` site C3b x 0.36133 y 0.12417 z 0.01282 occ C 1 beq terma 0.5111` site C6b x 0.46474 y 0.10977 z 0.13452 occ C 1 beq terma 0.5111` site O1b x 0.35664 y 0.27027 z 0.08683 occ O 1 beq terma 0.5111` site H1b x 0.31362 y 0.14019 z 0.13892 occ H 1 beq terma 0.5111` site H6b x 0.43423 y 0.30638 z 0.02668 occ H 1 beq terma 0.5111` site H2b x 0.24085 y 0.06029 z 0.04865 occ H 1 beq terma 0.5111` site H7b x 0.55895 y 0.24506 z 0.10482 occ H 1 beq terma 0.5111` site H9b x 0.48752 y 0.14663 z 0.17130 occ H 1 beq terma 0.5111` site H4b x 0.31228 y 0.15872 z -0.01782 occ H 1 beq terma 0.5111` site H3b x 0.32868 y -0.03338 z 0.06403 occ H 1 beq terma 0.5111` site H8b x 0.55169 y 0.11972 z 0.07066 occ H 1 beq terma 0.5111` site H5b x 0.40169 y 0.06722 z -0.00392 occ H 1 beq terma 0.5111` site H10b x 0.47868 y 0.01912 z 0.13860 occ H 1 beq terma 0.5111` site C1c x 0.52867 y 0.72523 z 0.42726 occ C 1 beq terma 0.5111` site C4c x 0.60538 y 0.64544 z 0.36606 occ C 1 beq terma 0.5111` site C2c x 0.45405 y 0.61919 z 0.40001 occ C 1 beq terma 0.5111` site C5c x 0.67615 y 0.60365 z 0.42195 occ C 1 beq terma 0.5111` site C3c x 0.51026 y 0.56072 z 0.35516 occ C 1 beq terma 0.5111` site C6c x 0.61994 y 0.66211 z 0.46680 occ C 1 beq terma 0.5111` site O1c x 0.56927 y 0.77139 z 0.37999 occ O 1 beq terma 0.5111` site H1c x 0.49912 y 0.79399 z 0.44443 occ H 1 beq terma 0.5111` site H6c x 0.63686 y 0.65074 z 0.33454 occ H 1 beq terma 0.5111` site H2c x 0.39124 y 0.65641 z 0.38233 occ H 1 beq terma 0.5111` site H7c x 0.74091 y 0.64095 z 0.42519 occ H 1 beq terma 0.5111` site H9c x 0.65934 y 0.72579 z 0.49027 occ H 1 beq terma 0.5111` site H4c x 0.47281 y 0.57158 z 0.31725 occ H 1 beq terma 0.5111` site H3c x 0.43990 y 0.55668 z 0.42634 occ H 1 beq terma 0.5111` site H8c x 0.68630 y 0.51215 z 0.42546 occ H 1 beq terma 0.5111` site H5c x 0.52328 y 0.46996 z 0.35982 occ H 1 beq terma 0.5111` site H10c x 0.60292 y 0.59886 z 0.49198 occ H 1 beq terma 0.5111` 'append_bond_lengths view_structure 'The following sections define molecules using rigid bodies rigid load z_matrix { C1a C4a C1a c1c4 2.14429` C2a C1a c1c2 1.53603` C4a c1c2c4 79.2492` C5a C4a =c1c2; C1a =c1c2c4; C2a c2c1c4c5 247.2488` C3a C4a =c1c2; C1a =c1c2c4; C2a 0 C6a C1a =c1c2; C4a =c1c2c4; C2a =360-c2c1c4c5; O1a C1a c1x 1.44771` C4a = Rad*ArcCos(0.5*c1c4/c1x); C5a =c2c1c4c5/2.; H1a C1a !ch 0.95 O1a xc1h1 248.3615` C4a 0 H6a C4a =ch; O1a =xc1h1; C1a 0 H2a C2a =ch; C1a c1c2hex 110.8450` O1a xc1c2hex 276.4742` H7a C5a =ch; C4a =c1c2hex; O1a =xc1c2hex; H9a C6a =ch; C1a =c1c2hex; O1a =360-xc1c2hex; H4a C3a =ch; C4a =c1c2hex; O1a =360-xc1c2hex; H3a C2a =ch; C1a c1c2hen 113.9087` O1a xc1c2hen 157.0197` H8a C5a =ch; C4a =c1c2hen; O1a =xc1c2hen; H5a C3a =ch; C4a =c1c2hen; O1a =360-xc1c2hen; H10a C6a =ch; C1a =c1c2hen; O1a =360-xc1c2hen; } Rotate_about_axies(xrota -306.46415` , yrota 119.57678`, zrota -131.40232` ) Translate(xtransa 0.84783` , ytransa 0.64916` , ztransa 0.78382`) rigid load z_matrix { C1b C4b C1b =c1c4; C2b C1b =c1c2; C4b =c1c2c4; C5b C4b =c1c2; C1b =c1c2c4; C2b =c2c1c4c5; C3b C4b =c1c2; C1b =c1c2c4; C2b 0 C6b C1b =c1c2; C4b =c1c2c4; C2b =360-c2c1c4c5; O1b C1b =c1x; C4b = Rad*ArcCos(0.5*c1c4/c1x); C5b =c2c1c4c5/2.; H1b C1b =ch; O1b =xc1h1; C4b 0 H6b C4b =ch; O1b =xc1h1; C1b 0 H2b C2b =ch; C1b =c1c2hex; O1b =xc1c2hex; H7b C5b =ch; C4b =c1c2hex; O1b =xc1c2hex; H9b C6b =ch; C1b =c1c2hex; O1b =360-xc1c2hex; H4b C3b =ch; C4b =c1c2hex; O1b =360-xc1c2hex; H3b C2b =ch; C1b =c1c2hen; O1b =xc1c2hen; H8b C5b =ch; C4b =c1c2hen; O1b =xc1c2hen; H5b C3b =ch; C4b =c1c2hen; O1b =360-xc1c2hen; H10b C6b =ch; C1b =c1c2hen; O1b =360-xc1c2hen; } Rotate_about_axies(xrotb -185.77200` , yrotb -49.60846`, zrotb 56.23515` ) Translate(xtransb 0.35339` , ytransb 0.14152` , ztransb 0.11101`) rigid load z_matrix { C1c C4c C1c =c1c4; C2c C1c =c1c2; C4c =c1c2c4; C5c C4c =c1c2; C1c =c1c2c4; C2c =c2c1c4c5; C3c C4c =c1c2; C1c =c1c2c4; C2c 0 C6c C1c =c1c2; C4c =c1c2c4; C2c =360-c2c1c4c5; O1c C1c =c1x; C4c = Rad*ArcCos(0.5*c1c4/c1x); C5c =c2c1c4c5/2.; H1c C1c =ch; O1c =xc1h1; C4c 0 H6c C4c =ch; O1c =xc1h1; C1c 0 H2c C2c =ch; C1c =c1c2hex; O1c =xc1c2hex; H7c C5c =ch; C4c =c1c2hex; O1c =xc1c2hex; H9c C6c =ch; C1c =c1c2hex; O1c =360-xc1c2hex; H4c C3c =ch; C4c =c1c2hex; O1c =360-xc1c2hex; H3c C2c =ch; C1c =c1c2hen; O1c =xc1c2hen; H8c C5c =ch; C4c =c1c2hen; O1c =xc1c2hen; H5c C3c =ch; C4c =c1c2hen; O1c =360-xc1c2hen; H10c C6c =ch; C1c =c1c2hen; O1c =360-xc1c2hen; } Rotate_about_axies(xrotc -216.89552` , yrotc 339.56503`, zrotc -319.10402` ) Translate(xtransc 0.52867` , ytransc 0.72523` , ztransc 0.42726`) Out_CIF_STR(oxa50topas.cif) Distance_Restrain(C4a O1a, 1.438, 1.44771`, 0.01, 1) Distance_Restrain(C2a C3a, 1.567, 1.57123`, 0.01, 1) Distance_Restrain(C1a C2a, 1.529, 1.53603`, 0.01, 1) Out_Yobs_Ycalc_and_Difference(out.dat)