TITL bilm001_a.res in P2(1)2(1)2(1) REM Old TITL bilm001 in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.106, Rweak 0.021, Alpha 0.001, Orientation as input REM Flack x = 0.164 ( 0.087 ) from Parsons' quotients REM Formula found by SHELXT: C17 O2 CELL 1.54178 6.9787 12.4957 16.133 90 90 90 ZERR 4 0.0004 0.0008 0.0011 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H N O UNIT 72 76 4 4 L.S. 20 PLAN 20 SIZE 0.059 0.08 0.214 TEMP -153.16 CONF BOND $H LIST 6 MORE -1 fmap 2 acta OMIT 1 1 1 OMIT -1 -2 -3 OMIT 0 2 0 WGHT 0.0374 0.2309 FVAR 0.27295 REM REM REM O1 4 0.62182 0.32365 0.60906 11.00000 0.02786 0.02112 0.03473 = 0.00458 0.00217 0.00443 N1 3 0.64669 0.42608 0.49363 11.00000 0.02212 0.02011 0.02525 = -0.00196 0.00109 0.00332 C1 1 0.59028 0.40883 0.57403 11.00000 0.01624 0.02006 0.02673 = -0.00080 -0.00274 -0.00039 C2 1 0.49672 0.50285 0.61794 11.00000 0.01792 0.01916 0.02076 = 0.00101 -0.00125 -0.00117 C3 1 0.36308 0.56133 0.55752 11.00000 0.02082 0.02091 0.02020 = -0.00014 -0.00142 0.00408 H3 2 0.31483 0.62441 0.58671 11.00000 0.01886 C4 1 0.47484 0.59495 0.48258 11.00000 0.02047 0.02341 0.01986 = -0.00052 -0.00323 0.00105 C5 1 0.44105 0.69103 0.44145 11.00000 0.02806 0.02618 0.02357 = 0.00058 -0.00247 0.00471 H5 2 0.34427 0.73935 0.46372 11.00000 0.02541 C6 1 0.54051 0.71678 0.36943 11.00000 0.02962 0.02715 0.02485 = 0.00392 -0.00579 -0.00084 H6 2 0.51589 0.78460 0.34141 11.00000 0.03632 C7 1 0.67696 0.64652 0.33910 11.00000 0.02510 0.03204 0.02124 = 0.00045 -0.00007 -0.00476 H7 2 0.74591 0.65828 0.28812 11.00000 0.02296 C8 1 0.71647 0.55105 0.38035 11.00000 0.02158 0.02678 0.02438 = -0.00394 -0.00035 -0.00007 H8 2 0.81475 0.50197 0.35981 11.00000 0.03317 C9 1 0.61457 0.52479 0.45199 11.00000 0.02100 0.02133 0.02102 = -0.00283 -0.00351 -0.00177 C10 1 0.65302 0.57734 0.65416 11.00000 0.02262 0.02212 0.02425 = 0.00248 -0.00263 -0.00432 H10a 2 0.71657 0.62111 0.61237 11.00000 0.03099 H10b 2 0.75693 0.53063 0.67850 11.00000 0.02239 C11 1 0.54703 0.64248 0.72038 11.00000 0.03236 0.02281 0.02409 = -0.00140 -0.00386 -0.00347 H11a 2 0.63325 0.66427 0.76794 11.00000 0.02960 H11b 2 0.49177 0.70924 0.69457 11.00000 0.02846 C12 1 0.38357 0.57097 0.74835 11.00000 0.03048 0.02279 0.01971 = 0.00114 -0.00591 -0.00101 C13 1 0.38570 0.46926 0.69571 11.00000 0.02362 0.02001 0.02040 = 0.00132 0.00133 0.00088 H13 2 0.46253 0.41572 0.72452 11.00000 0.02336 C14 1 0.19173 0.42239 0.67785 11.00000 0.02344 0.02370 0.02840 = -0.00240 0.00675 -0.00259 H14 2 0.12792 0.38322 0.72369 11.00000 0.03669 C15 1 0.10744 0.43072 0.60493 11.00000 0.01784 0.03085 0.03206 = -0.00716 0.00302 -0.00155 H15 2 -0.02038 0.39593 0.59552 11.00000 0.03898 C16 1 0.19262 0.48954 0.53281 11.00000 0.01990 0.03287 0.02552 = -0.00194 -0.00315 -0.00007 H16a 2 0.23363 0.43714 0.48999 11.00000 0.02548 H16b 2 0.09563 0.53681 0.50614 11.00000 0.04029 C17 1 0.74394 0.33918 0.44919 11.00000 0.03656 0.02382 0.03111 = -0.00377 0.00490 0.00677 H17a 2 0.87672 0.35732 0.43633 11.00000 0.03843 H17b 2 0.73941 0.27661 0.48316 11.00000 0.04139 H17c 2 0.67795 0.32608 0.39570 11.00000 0.04678 C18 1 0.25610 0.59347 0.80657 11.00000 0.04494 0.03262 0.02626 = -0.00662 0.00518 -0.00621 H18a 2 0.15003 0.54152 0.82001 11.00000 0.03882 H18b 2 0.26304 0.66073 0.83707 11.00000 0.03788 HKLF 4 END