TITL gore001_a.res in P2(1) 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 EXTI 0.036 OMIT -1 2 1 OMIT -1 -8 0 OMIT 0 -2 0 OMIT 0 2 0 WGHT 0.0813 0.6412 FVAR 1.72362 REM REM REM S1 5 0.94328 0.69122 0.06509 11.00000 0.02559 0.02193 0.02208 = 0.00144 0.00694 -0.00282 O1 4 0.97339 0.67041 0.49939 11.00000 0.02908 0.02830 0.02167 = -0.00258 0.00131 -0.00357 O2 4 0.60706 0.42547 0.47062 11.00000 0.02004 0.01898 0.02942 = 0.00635 0.00599 -0.00081 O3 4 0.30243 0.51139 0.35390 11.00000 0.01839 0.02699 0.02769 = 0.00487 0.00377 0.00035 N1 3 0.72046 0.52600 0.31251 11.00000 0.01726 0.01843 0.02439 = 0.00332 0.00355 0.00230 H1 2 0.86643 0.50397 0.34736 11.00000 -1.20000 C1 1 0.88729 0.65533 0.31512 11.00000 0.01840 0.01925 0.02484 = -0.00179 0.00780 0.00211 C2 1 0.69226 0.59830 0.21874 11.00000 0.01997 0.02038 0.01723 = 0.00318 0.00365 -0.00063 AFIX 13 H2 2 0.51776 0.61701 0.22989 11.00000 -1.20000 AFIX 0 C3 1 0.74290 0.60887 -0.02005 11.00000 0.01896 0.02383 0.01951 = 0.00039 0.00653 -0.00104 C4 1 0.89790 0.54707 -0.09912 11.00000 0.02398 0.02477 0.02129 = -0.00095 0.00655 -0.00038 AFIX 137 H4a 2 0.94941 0.56116 -0.23697 11.00000 -1.50000 H4b 2 0.79423 0.50229 -0.11894 11.00000 -1.50000 H4c 2 1.04993 0.53793 0.00758 11.00000 -1.50000 AFIX 0 C5 1 0.51235 0.62743 -0.18225 11.00000 0.02299 0.03920 0.02390 = 0.00387 0.00715 0.00319 AFIX 137 H5a 2 0.41719 0.66727 -0.12585 11.00000 -1.50000 H5b 2 0.40310 0.58393 -0.20899 11.00000 -1.50000 H5c 2 0.56659 0.64319 -0.31758 11.00000 -1.50000 AFIX 0 C6 1 0.52218 0.48905 0.37683 11.00000 0.02371 0.01793 0.01348 = 0.00062 0.00271 -0.00425 C7 1 0.42901 0.37061 0.53450 11.00000 0.02113 0.02069 0.02865 = 0.00407 0.00932 -0.00242 C8 1 0.60682 0.30961 0.62731 11.00000 0.02738 0.02797 0.06011 = 0.01779 0.01151 0.00432 AFIX 137 H8a 2 0.70327 0.29178 0.51647 11.00000 -1.50000 H8b 2 0.50716 0.26911 0.67488 11.00000 -1.50000 H8c 2 0.72516 0.32845 0.75066 11.00000 -1.50000 AFIX 0 C9 1 0.24976 0.34476 0.33897 11.00000 0.03359 0.02785 0.03613 = -0.00431 0.00568 -0.00895 AFIX 137 H9a 2 0.13658 0.38521 0.28291 11.00000 -1.50000 H9b 2 0.14784 0.30357 0.37931 11.00000 -1.50000 H9c 2 0.34825 0.32870 0.22749 11.00000 -1.50000 AFIX 0 C10 1 0.28853 0.40071 0.71091 11.00000 0.02781 0.03036 0.02545 = 0.00483 0.00736 -0.00378 AFIX 137 H10a 2 0.41163 0.42255 0.82604 11.00000 -1.50000 H10b 2 0.19762 0.36057 0.77040 11.00000 -1.50000 H10c 2 0.16623 0.43830 0.64945 11.00000 -1.50000 AFIX 0 HKLF 4 END