TITL 03src0403 in P212121 CELL 0.71073 8.2378 9.2872 25.4354 90.000 90.000 90.000 ZERR 4.00 0.0005 0.0005 0.0013 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 96 100 4 8 MERG 2 OMIT -3.00 55.00 OMIT 0 6 4 FMAP 2 PLAN 10 SIZE 0.10 0.15 0.60 ACTA BOND $H CONF L.S. 10 TEMP -153.00 WGHT 0.118800 0.160600 FVAR 0.88194 C1 1 0.131397 0.132242 0.839647 11.00000 0.04849 0.03990 = 0.05639 -0.00533 -0.00899 0.00151 C2 1 0.086586 0.115977 0.784785 11.00000 0.06816 0.06573 = 0.06177 -0.00511 -0.01999 0.00112 AFIX 23 H2A 2 0.179543 0.074001 0.765455 11.00000 -1.20000 H2B 2 0.065110 0.212480 0.769785 11.00000 -1.20000 AFIX 0 C3 1 -0.057476 0.024314 0.776262 11.00000 0.13212 0.09167 = 0.10506 -0.02083 -0.07291 -0.00197 AFIX 23 H3A 2 -0.151119 0.089209 0.770461 11.00000 -1.20000 H3B 2 -0.040037 -0.029024 0.743039 11.00000 -1.20000 AFIX 0 C4 1 -0.102468 -0.073394 0.813309 11.00000 0.10600 0.18949 = 0.11525 -0.06462 0.02443 -0.09216 AFIX 23 H4A 2 -0.045552 -0.164711 0.805345 11.00000 -1.20000 H4B 2 -0.220030 -0.091715 0.808785 11.00000 -1.20000 AFIX 0 C5 1 -0.075705 -0.041984 0.866833 11.00000 0.05441 0.07235 = 0.12285 -0.02887 0.01485 -0.01948 AFIX 23 H5A 2 -0.050439 -0.133173 0.885255 11.00000 -1.20000 H5B 2 -0.178097 -0.004318 0.881869 11.00000 -1.20000 AFIX 0 C6 1 0.052700 0.060339 0.878168 11.00000 0.04923 0.05206 = 0.06378 -0.00517 -0.00158 -0.00725 AFIX 43 H6 2 0.082336 0.077295 0.913729 11.00000 -1.20000 AFIX 0 C7 1 0.260121 0.236204 0.852754 11.00000 0.05246 0.04142 = 0.04758 0.00028 -0.00528 -0.00259 C8 1 0.419942 0.072309 0.910722 11.00000 0.05140 0.04365 = 0.05311 0.00383 -0.00769 -0.00372 C9 1 0.411670 -0.046941 0.871699 11.00000 0.05063 0.03533 = 0.06240 0.00029 -0.01007 0.00524 C10 1 0.458727 -0.028093 0.820846 11.00000 0.06214 0.05356 = 0.06790 -0.00496 0.00393 -0.00184 AFIX 43 H10 2 0.494383 0.063811 0.809202 11.00000 -1.20000 AFIX 0 C11 1 0.454511 -0.146523 0.784960 11.00000 0.08925 0.07847 = 0.08335 -0.02557 0.01643 0.00319 AFIX 43 H11 2 0.477675 -0.133728 0.748672 11.00000 -1.20000 AFIX 0 C12 1 0.415000 -0.281852 0.805317 11.00000 0.08627 0.06486 = 0.10552 -0.02693 -0.00256 0.00191 AFIX 43 H12 2 0.432494 -0.364957 0.784290 11.00000 -1.20000 AFIX 0 C13 1 0.351872 -0.297812 0.854664 11.00000 0.14243 0.04834 = 0.11188 -0.01417 0.00219 -0.00063 AFIX 43 H13 2 0.300462 -0.385281 0.864552 11.00000 -1.20000 AFIX 0 C14 1 0.363787 -0.183957 0.890448 11.00000 0.08963 0.03600 = 0.07490 0.00476 -0.00921 0.00685 AFIX 43 H14 2 0.340196 -0.198328 0.926630 11.00000 -1.20000 AFIX 0 C15 1 0.413639 0.331249 0.927055 11.00000 0.04943 0.03969 = 0.04819 -0.00220 -0.00811 -0.00361 C16 1 0.304800 0.383327 0.963733 11.00000 0.04852 0.06128 = 0.05459 -0.00415 -0.00087 -0.00226 AFIX 43 H16 2 0.203056 0.337161 0.968735 11.00000 -1.20000 AFIX 0 C17 1 0.345194 0.502610 0.992918 11.00000 0.06855 0.06967 = 0.05478 -0.01413 0.00515 0.00417 AFIX 43 H17 2 0.270979 0.541016 1.017830 11.00000 -1.20000 AFIX 0 C18 1 0.494781 0.565674 0.985538 11.00000 0.07739 0.05067 = 0.05610 -0.01282 -0.01096 -0.00564 AFIX 43 H18 2 0.523456 0.646787 1.006312 11.00000 -1.20000 AFIX 0 C19 1 0.604448 0.514794 0.948906 11.00000 0.05373 0.04570 = 0.05940 -0.00018 -0.01246 -0.00758 C20 1 0.763535 0.592660 0.940885 11.00000 0.07291 0.06501 = 0.08768 -0.00263 -0.01346 -0.02277 AFIX 23 H20A 2 0.741066 0.688714 0.925656 11.00000 -1.20000 H20B 2 0.815539 0.607556 0.975550 11.00000 -1.20000 AFIX 0 C21 1 0.879027 0.515286 0.906024 11.00000 0.07013 0.17823 = 0.16552 -0.05128 0.02602 -0.05627 AFIX 23 H21A 2 0.952986 0.587564 0.890381 11.00000 -1.20000 H21B 2 0.946000 0.451182 0.928308 11.00000 -1.20000 AFIX 0 C22 1 0.814880 0.432359 0.865029 11.00000 0.07939 0.08992 = 0.16099 -0.02312 0.04695 -0.01791 AFIX 23 H22A 2 0.903741 0.373031 0.850284 11.00000 -1.20000 H22B 2 0.778548 0.498724 0.836935 11.00000 -1.20000 AFIX 0 C23 1 0.678258 0.335609 0.877977 11.00000 0.05728 0.05600 = 0.08030 -0.00819 0.00920 -0.00018 AFIX 23 H23A 2 0.722710 0.242684 0.890485 11.00000 -1.20000 H23B 2 0.615811 0.316274 0.845480 11.00000 -1.20000 AFIX 0 C24 1 0.564958 0.393239 0.918769 11.00000 0.04609 0.04050 = 0.05224 0.00043 -0.00723 -0.00069 N1 3 0.363024 0.207246 0.895831 11.00000 0.04940 0.03349 = 0.04917 -0.00103 -0.00935 -0.00440 O1 4 0.273480 0.349787 0.829097 11.00000 0.08996 0.04610 = 0.06919 0.01439 -0.02317 -0.01227 O2 4 0.479388 0.054851 0.953389 11.00000 0.09774 0.05563 = 0.06690 0.00310 -0.03140 0.00212 HKLF 4 1.0 0.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 REM 03src0403 in P212121 REM R1 = 0.0634 for 2664 Fo > 4sig(Fo) and 0.0987 for all 3904 data REM 244 parameters refined using 0 restraints END WGHT 0.1192 0.1562 REM Highest difference peak 0.277, deepest hole -0.213, 1-sigma level 0.051 Q1 1 0.8585 0.3773 0.8985 11.00000 0.05 0.28 Q2 1 0.8047 0.5724 0.8865 11.00000 0.05 0.24 Q3 1 0.8934 0.3558 0.9303 11.00000 0.05 0.19 Q4 1 0.6394 -0.2804 0.8345 11.00000 0.05 0.18 Q5 1 -0.3330 -0.0168 0.8552 11.00000 0.05 0.17 Q6 1 0.5924 0.1598 0.8555 11.00000 0.05 0.17 Q7 1 0.2580 -0.2725 0.8376 11.00000 0.05 0.17 Q8 1 0.0971 -0.1418 0.7671 11.00000 0.05 0.16 Q9 1 0.7631 0.3408 0.9593 11.00000 0.05 0.16 Q10 1 -0.0409 0.0667 0.7131 11.00000 0.05 0.16