TITL gore001_a.res in P2(1) gore001.res created by SHELXL-2017/1 at 14:06:07 on 17-Jun-2021 REM Old TITL gore001 in P2(1) REM SHELXT solution in P2(1) REM R1 0.084, Rweak 0.040, Alpha 0.004, Orientation as input REM Flack x = 0.007 ( 0.019 ) from Parsons' quotients REM Formula found by SHELXT: C10 N O3 S CELL 1.54178 5.3119 18.1819 6.2695 90 98.887 90 ZERR 2 0.0004 0.0014 0.0005 0 0.002 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N O S UNIT 20 34 2 6 2 EQIV $1 1+X,+Y,+Z L.S. 20 PLAN 4 SIZE 0.16 0.318 0.382 TEMP -173.15 CONF HTAB N1 O3_$1 BOND $H list 4 MORE -1 fmap 2 53 acta OMIT -1 2 1 OMIT -1 -8 0 OMIT 0 -2 0 OMIT 0 2 0 REM REM REM WGHT 0.081300 0.641200 EXTI 0.036296 FVAR 1.72379 S1 5 0.943267 0.691218 0.065090 11.00000 0.02559 0.02192 = 0.02210 0.00144 0.00695 -0.00280 O1 4 0.973394 0.670407 0.499402 11.00000 0.02901 0.02838 = 0.02167 -0.00256 0.00131 -0.00354 O2 4 0.607081 0.425473 0.470588 11.00000 0.02005 0.01902 = 0.02949 0.00641 0.00597 -0.00077 O3 4 0.302450 0.511388 0.353934 11.00000 0.01840 0.02701 = 0.02758 0.00481 0.00372 0.00036 N1 3 0.720454 0.525996 0.312491 11.00000 0.01752 0.01851 = 0.02430 0.00321 0.00357 0.00222 H1 2 0.867657 0.503860 0.348598 11.00000 -1.20000 C1 1 0.887277 0.655325 0.315100 11.00000 0.01846 0.01923 = 0.02473 -0.00187 0.00777 0.00208 C2 1 0.692285 0.598302 0.218695 11.00000 0.01998 0.02033 = 0.01725 0.00306 0.00370 -0.00066 AFIX 13 H2 2 0.517777 0.617022 0.229838 11.00000 -1.20000 AFIX 0 C3 1 0.742909 0.608873 -0.020029 11.00000 0.01899 0.02384 = 0.01949 0.00037 0.00650 -0.00112 C4 1 0.897924 0.547087 -0.099095 11.00000 0.02396 0.02494 = 0.02122 -0.00100 0.00650 -0.00040 AFIX 137 H4A 2 0.949675 0.561215 -0.236815 11.00000 -1.50000 H4B 2 0.794193 0.502325 -0.119148 11.00000 -1.50000 H4C 2 1.049818 0.537900 0.007717 11.00000 -1.50000 AFIX 0 C5 1 0.512370 0.627430 -0.182292 11.00000 0.02289 0.03923 = 0.02378 0.00383 0.00710 0.00325 AFIX 137 H5A 2 0.417142 0.667253 -0.125899 11.00000 -1.50000 H5B 2 0.403157 0.583923 -0.209084 11.00000 -1.50000 H5C 2 0.566642 0.643201 -0.317588 11.00000 -1.50000 AFIX 0 C6 1 0.522155 0.489046 0.376811 11.00000 0.02373 0.01793 = 0.01358 0.00056 0.00275 -0.00426 C7 1 0.428980 0.370633 0.534526 11.00000 0.02116 0.02067 = 0.02872 0.00406 0.00936 -0.00245 C8 1 0.606811 0.309619 0.627342 11.00000 0.02758 0.02772 = 0.06021 0.01763 0.01157 0.00420 AFIX 137 H8A 2 0.703482 0.291852 0.516585 11.00000 -1.50000 H8B 2 0.507122 0.269075 0.674663 11.00000 -1.50000 H8C 2 0.724950 0.328434 0.750865 11.00000 -1.50000 AFIX 0 C9 1 0.249730 0.344764 0.338972 11.00000 0.03361 0.02782 = 0.03627 -0.00433 0.00564 -0.00892 AFIX 137 H9A 2 0.136070 0.385142 0.283239 11.00000 -1.50000 H9B 2 0.148323 0.303435 0.379199 11.00000 -1.50000 H9C 2 0.348210 0.328890 0.227290 11.00000 -1.50000 AFIX 0 C10 1 0.288533 0.400717 0.710936 11.00000 0.02797 0.03037 = 0.02542 0.00481 0.00751 -0.00375 AFIX 137 H10A 2 0.411592 0.422674 0.825875 11.00000 -1.50000 H10B 2 0.198010 0.360558 0.770695 11.00000 -1.50000 H10C 2 0.165904 0.438218 0.649401 11.00000 -1.50000 AFIX 0 HKLF 4 REM gore001_a.res in P2(1) REM R1 = 0.0545 for 2204 Fo > 4sig(Fo) and 0.0546 for all 2210 data REM 145 parameters refined using 1 restraints END WGHT 0.0809 0.6395 REM Highest difference peak 0.482, deepest hole -0.345, 1-sigma level 0.090 Q1 1 0.7870 0.6410 0.1029 11.00000 0.05 0.48 Q2 1 1.0495 0.7000 0.2780 11.00000 0.05 0.43 Q3 1 1.1023 0.6436 0.0362 11.00000 0.05 0.42 Q4 1 0.8855 0.6373 0.1813 11.00000 0.05 0.40 REM The information below was added by Olex2. REM REM R1 = 0.0545 for 2204 Fo > 4sig(Fo) and 0.0546 for all 6794 data REM 145 parameters refined using n/a restraints REM Highest difference peak 0.48, deepest hole -0.34 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0546 REM R1_gt = 0.0545 REM wR_ref = 0.1524 REM GOOF = 1.177 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 6794 REM Reflections_gt = 2204 REM Parameters = 145 REM Hole = -0.34 REM Peak = 0.48 REM Flack = 0.01(2)