TITL sucrose_20170113_a.res in P2(1) sucrose.res created by SHELXL-2017/1 at 14:34:56 on 08-Aug-2017 REM Old TITL sucrose_20170113 in P2(1) REM SHELXT solution in P2(1) REM R1 0.086, Rweak 0.029, Alpha 0.001, Orientation as input REM Flack x = -0.096 ( 0.479 ) from Parsons' quotients REM Formula found by SHELXT: C12 N O14 CELL 0.71073 7.772741 8.721603 10.863736 90 102.9832 90 ZERR 3 0.000944 0.001056 0.001068 0 0.0107 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H O UNIT 24 44 22 L.S. 4 0 0 PLAN 10 BOND $H list 4 fmap 2 53 acta SHEL 15 0.8 REM REM REM WGHT 0.030200 0.130000 EXTI 0.022284 FVAR 3.63330 O10 3 0.368389 0.539239 0.377369 11.00000 0.02726 0.02127 = 0.02339 -0.00063 0.01031 -0.00056 O1 3 0.391197 0.591047 0.171178 11.00000 0.02215 0.01656 = 0.01828 0.00098 0.00310 -0.00136 O20 3 0.316258 0.843499 0.212242 11.00000 0.01787 0.02358 = 0.02641 -0.00737 0.00318 0.00213 O23 3 0.204581 0.620430 -0.074205 11.00000 0.03066 0.02528 = 0.02304 -0.00473 0.00548 -0.00333 AFIX 147 H23 2 0.182872 0.542934 -0.037727 11.00000 -1.50000 AFIX 0 O21 3 0.620706 0.702513 0.029751 11.00000 0.02540 0.03508 = 0.03220 0.00416 0.01384 0.00252 AFIX 147 H21 2 0.653341 0.625261 0.071511 11.00000 -1.50000 AFIX 0 O12 3 0.747321 0.502058 0.228826 11.00000 0.02315 0.03275 = 0.03204 0.00103 0.00962 0.00051 AFIX 147 H12 2 0.825831 0.559782 0.264977 11.00000 -1.50000 AFIX 0 O24 3 -0.088909 0.840436 -0.021863 11.00000 0.01720 0.03937 = 0.03356 0.00788 0.00134 0.00264 AFIX 147 H24 2 -0.181461 0.799208 -0.015806 11.00000 -1.50000 AFIX 0 O26 3 0.039391 0.699819 0.326643 11.00000 0.02893 0.04306 = 0.03781 0.00830 0.01304 0.00156 AFIX 147 H26 2 0.139573 0.664275 0.344908 11.00000 -1.50000 AFIX 0 O13 3 0.702843 0.190098 0.308936 11.00000 0.05425 0.03075 = 0.03723 0.00972 0.02299 0.01941 AFIX 147 H13 2 0.734276 0.172161 0.243209 11.00000 -1.50000 AFIX 0 O16 3 0.286158 0.392266 0.581343 11.00000 0.04779 0.03752 = 0.02734 0.00484 0.01542 0.00735 AFIX 147 H16 2 0.276584 0.482061 0.601158 11.00000 -1.50000 AFIX 0 O14 3 0.355628 0.124353 0.348459 11.00000 0.04978 0.02203 = 0.06856 -0.00645 0.02576 -0.00858 AFIX 147 H14 2 0.428413 0.057449 0.344755 11.00000 -1.50000 AFIX 0 C11 1 0.485653 0.580517 0.300139 11.00000 0.02079 0.02083 = 0.01771 -0.00009 0.00421 -0.00045 AFIX 13 H11 2 0.536897 0.680980 0.327248 11.00000 -1.20000 AFIX 0 C22 1 0.369616 0.745723 0.124248 11.00000 0.01892 0.01612 = 0.02111 0.00010 0.00557 0.00098 C23 1 0.214297 0.747393 0.007034 11.00000 0.02144 0.01840 = 0.01989 0.00057 0.00484 -0.00178 AFIX 13 H23A 2 0.226605 0.839458 -0.041987 11.00000 -1.20000 AFIX 0 C24 1 0.055412 0.771095 0.065305 11.00000 0.01797 0.02359 = 0.02296 0.00478 0.00372 0.00166 AFIX 13 H24A 2 0.018640 0.673239 0.095567 11.00000 -1.20000 AFIX 0 C12 1 0.635492 0.463010 0.312734 11.00000 0.02179 0.02553 = 0.01976 0.00148 0.00415 0.00090 AFIX 13 H12A 2 0.706152 0.466233 0.399617 11.00000 -1.20000 AFIX 0 C15 1 0.295586 0.385813 0.359166 11.00000 0.02694 0.02293 = 0.02268 0.00068 0.00571 -0.00454 AFIX 13 H15 2 0.219441 0.377696 0.274284 11.00000 -1.20000 AFIX 0 C25 1 0.127952 0.876577 0.176063 11.00000 0.01850 0.01916 = 0.02914 -0.00027 0.00617 0.00308 AFIX 13 H25 2 0.111729 0.983176 0.147267 11.00000 -1.20000 AFIX 0 C14 1 0.442265 0.267283 0.373887 11.00000 0.03246 0.01882 = 0.02628 -0.00118 0.00793 -0.00159 AFIX 13 H14A 2 0.510957 0.268224 0.461372 11.00000 -1.20000 AFIX 0 C21 1 0.543489 0.807283 0.103063 11.00000 0.01775 0.02648 = 0.03087 0.00182 0.00596 -0.00418 AFIX 23 H21A 2 0.523414 0.905066 0.059663 11.00000 -1.20000 H21B 2 0.624356 0.823930 0.183996 11.00000 -1.20000 AFIX 0 C13 1 0.564451 0.302261 0.285412 11.00000 0.03277 0.01989 = 0.02200 0.00142 0.00732 0.00591 AFIX 13 H13A 2 0.498443 0.295167 0.197425 11.00000 -1.20000 AFIX 0 C16 1 0.183947 0.366955 0.456924 11.00000 0.02825 0.03431 = 0.03222 0.00732 0.01087 -0.00021 AFIX 23 H16A 2 0.086634 0.439210 0.439177 11.00000 -1.20000 H16B 2 0.134861 0.264265 0.451170 11.00000 -1.20000 AFIX 0 C26 1 0.046743 0.856204 0.289093 11.00000 0.02859 0.03402 = 0.03181 -0.00419 0.01258 0.00211 AFIX 23 H26A 2 0.114992 0.914380 0.359452 11.00000 -1.20000 H26B 2 -0.072001 0.897852 0.269131 11.00000 -1.20000 AFIX 0 HKLF 4 REM sucrose_20170113_a.res in P2(1) REM R1 = 0.0280 for 2510 Fo > 4sig(Fo) and 0.0309 for all 2691 data REM 217 parameters refined using 1 restraints END WGHT 0.0302 0.1300 REM Highest difference peak 0.200, deepest hole -0.151, 1-sigma level 0.033 Q1 1 0.4608 0.7632 0.1128 11.00000 0.05 0.20 Q2 1 0.4986 0.2875 0.3239 11.00000 0.05 0.18 Q3 1 0.2519 0.3858 0.4145 11.00000 0.05 0.16 Q4 1 0.0850 0.8621 0.2259 11.00000 0.05 0.16 Q5 1 0.2881 0.7376 0.0603 11.00000 0.05 0.15 Q6 1 0.2274 0.8596 0.1958 11.00000 0.05 0.13 Q7 1 0.3581 0.8160 0.1662 11.00000 0.05 0.13 Q8 1 0.0480 0.5211 0.4380 11.00000 0.05 0.13 Q9 1 0.3882 0.3317 0.3742 11.00000 0.05 0.13 Q10 1 0.2948 0.2205 0.5007 11.00000 0.05 0.13 REM The information below was added by Olex2. REM REM R1 = 0.0280 for 2510 Fo > 4sig(Fo) and 0.0309 for all 13643 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.20, deepest hole -0.15 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0309 REM R1_gt = 0.0280 REM wR_ref = 0.0665 REM GOOF = 1.052 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 13643 REM Reflections_gt = 2510 REM Parameters = n/a REM Hole = -0.15 REM Peak = 0.20 REM Flack = -0.3(5)