TITL 02SOT039 in P2(1)/c CELL 0.71073 20.3034 10.1636 13.4570 90.000 104.057 90.000 ZERR 4.00 0.0011 0.0005 0.0006 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 120 76 28 40 SHEL 7 0.84 HTAB N3 O2_$1 EQIV $1 -x-1, y-1/2, -z-1/2 HTAB N4 O7_$2 EQIV $2 -x, y+1/2, -z+1/2 FMAP 2 HTAB PLAN 20 SIZE 0.03 0.04 0.10 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.056300 EXTI 0.002129 FVAR 0.14796 MOLE 1 C1 1 -0.406690 1.037531 -0.205016 11.00000 0.02846 0.02861 = 0.02407 -0.00078 0.00664 -0.00214 AFIX 43 H1 2 -0.415133 0.978294 -0.261302 11.00000 -1.20000 AFIX 0 C2 1 -0.439918 1.155620 -0.212684 11.00000 0.02593 0.03380 = 0.02242 0.00799 0.00372 0.00093 C3 1 -0.427979 1.248349 -0.135504 11.00000 0.03191 0.02562 = 0.03099 0.00459 0.00804 0.00013 AFIX 43 H3 2 -0.449733 1.331774 -0.143283 11.00000 -1.20000 AFIX 0 C4 1 -0.382422 1.211634 -0.046572 11.00000 0.03093 0.02936 = 0.02409 -0.00460 0.00827 -0.00330 C5 1 -0.348627 1.092819 -0.031851 11.00000 0.02690 0.03032 = 0.01995 0.00199 0.00379 -0.00164 AFIX 43 H5 2 -0.318449 1.071624 0.031902 11.00000 -1.20000 AFIX 0 C6 1 -0.360280 1.005099 -0.113627 11.00000 0.02973 0.02551 = 0.02705 0.00094 0.00920 -0.00453 C7 1 -0.267618 0.845686 -0.048888 11.00000 0.02566 0.03311 = 0.01757 0.00492 0.00458 -0.00243 C8 1 -0.243264 0.715678 -0.070461 11.00000 0.02950 0.02381 = 0.01822 0.00140 0.00509 0.00218 C9 1 -0.261849 0.625464 -0.150503 11.00000 0.02504 0.02802 = 0.02196 0.00503 0.00191 -0.00024 C10 1 -0.216047 0.518840 -0.126907 11.00000 0.02648 0.02819 = 0.01884 0.00284 0.00316 -0.00148 C11 1 -0.170558 0.548352 -0.034823 11.00000 0.03140 0.02676 = 0.01912 0.00088 0.00497 0.00321 C12 1 -0.106386 0.486944 0.023432 11.00000 0.03118 0.03147 = 0.02298 0.00444 0.00521 0.00078 C13 1 -0.026390 0.307331 0.003105 11.00000 0.02949 0.02812 = 0.02094 0.00274 0.00396 -0.00011 C14 1 0.017806 0.310569 0.100032 11.00000 0.02937 0.02954 = 0.02026 -0.00063 0.00469 -0.00019 AFIX 43 H14 2 0.012146 0.373186 0.149712 11.00000 -1.20000 AFIX 0 C15 1 0.069851 0.220565 0.121749 11.00000 0.02636 0.02898 = 0.01946 0.00286 0.00266 -0.00032 C16 1 0.081260 0.126864 0.054284 11.00000 0.02617 0.02954 = 0.02449 0.00235 0.00716 -0.00046 AFIX 43 H16 2 0.117986 0.066510 0.071821 11.00000 -1.20000 AFIX 0 C17 1 0.036039 0.125953 -0.040487 11.00000 0.03363 0.02642 = 0.02248 -0.00301 0.01183 -0.00343 C18 1 -0.016297 0.214250 -0.067903 11.00000 0.02947 0.03280 = 0.02366 0.00165 0.00322 -0.00336 AFIX 43 H18 2 -0.045473 0.212040 -0.134787 11.00000 -1.20000 AFIX 0 C19 1 -0.317775 0.636056 -0.244527 11.00000 0.02714 0.02987 = 0.01963 -0.00086 0.00350 0.00494 C20 1 -0.368233 0.539619 -0.266631 11.00000 0.03462 0.02951 = 0.02316 -0.00033 0.00583 0.00282 AFIX 43 H20 2 -0.366705 0.467404 -0.221306 11.00000 -1.20000 AFIX 0 C21 1 -0.420287 0.548722 -0.353971 11.00000 0.03152 0.03520 = 0.02696 -0.00787 0.00052 -0.00318 AFIX 43 H21 2 -0.454218 0.482356 -0.368636 11.00000 -1.20000 AFIX 0 C22 1 -0.423427 0.653062 -0.419921 11.00000 0.03238 0.04267 = 0.02156 -0.00524 -0.00030 0.00752 AFIX 43 H22 2 -0.459616 0.658871 -0.479648 11.00000 -1.20000 AFIX 0 C23 1 -0.374278 0.749020 -0.399578 11.00000 0.03613 0.03512 = 0.02041 0.00341 0.00594 0.00619 AFIX 43 H23 2 -0.376663 0.821397 -0.444988 11.00000 -1.20000 AFIX 0 C24 1 -0.321381 0.740169 -0.313026 11.00000 0.02988 0.03311 = 0.01872 0.00159 0.00143 0.00176 AFIX 43 H24 2 -0.287067 0.805857 -0.300077 11.00000 -1.20000 AFIX 0 C25 1 -0.215483 0.396699 -0.187332 11.00000 0.02340 0.02838 = 0.02423 0.00271 0.00268 0.00448 C26 1 -0.227023 0.274991 -0.146097 11.00000 0.02896 0.03655 = 0.01889 0.00291 0.00511 0.00105 AFIX 43 H26 2 -0.239295 0.272174 -0.082355 11.00000 -1.20000 AFIX 0 C27 1 -0.220910 0.158903 -0.196314 11.00000 0.03751 0.02638 = 0.03345 0.00257 0.00844 0.00031 AFIX 43 H27 2 -0.228368 0.076938 -0.166918 11.00000 -1.20000 AFIX 0 C28 1 -0.203858 0.162707 -0.289700 11.00000 0.03464 0.03100 = 0.03741 -0.00875 0.00717 -0.00070 AFIX 43 H28 2 -0.199134 0.083104 -0.324319 11.00000 -1.20000 AFIX 0 C29 1 -0.193656 0.282393 -0.332841 11.00000 0.04131 0.04054 = 0.02445 -0.00470 0.01233 -0.00231 AFIX 43 H29 2 -0.182727 0.284886 -0.397569 11.00000 -1.20000 AFIX 0 C30 1 -0.199383 0.398483 -0.281643 11.00000 0.03296 0.03229 = 0.02642 0.00317 0.00474 -0.00562 AFIX 43 H30 2 -0.192187 0.480251 -0.311546 11.00000 -1.20000 AFIX 0 N1 3 -0.491551 1.183594 -0.307377 11.00000 0.03116 0.03802 = 0.03445 0.00740 0.00631 0.00013 N2 3 -0.370428 1.305104 0.039368 11.00000 0.04105 0.03932 = 0.03374 -0.00455 0.00760 0.00755 N3 3 -0.329032 0.881951 -0.109992 11.00000 0.03098 0.02379 = 0.02377 -0.00336 -0.00096 0.00122 AFIX 43 H3A 2 -0.351310 0.821273 -0.151517 11.00000 -1.20000 AFIX 0 N4 3 -0.188309 0.665925 -0.001699 11.00000 0.02890 0.03368 = 0.01477 -0.00164 -0.00107 0.00282 AFIX 43 H4 2 -0.167389 0.704537 0.055851 11.00000 -1.20000 AFIX 0 N5 3 -0.082283 0.390080 -0.029242 11.00000 0.03073 0.03652 = 0.01886 -0.00137 -0.00452 0.00764 AFIX 43 H5A 2 -0.105530 0.378391 -0.092903 11.00000 -1.20000 AFIX 0 N6 3 0.116746 0.219725 0.224714 11.00000 0.02752 0.02936 = 0.02793 0.00446 0.00447 0.00191 N7 3 0.042810 0.021700 -0.113600 11.00000 0.03601 0.03163 = 0.02805 -0.00071 0.01238 -0.00310 O1 4 -0.503157 1.099901 -0.375340 11.00000 0.04708 0.04265 = 0.03060 -0.00292 -0.00643 0.00885 O2 4 -0.521563 1.289025 -0.313184 11.00000 0.04588 0.03774 = 0.04280 0.00732 0.00429 0.01430 O3 4 -0.369974 1.422198 0.019070 11.00000 0.08852 0.02649 = 0.05557 -0.00489 0.00270 0.00271 O4 4 -0.361566 1.260219 0.125547 11.00000 0.05015 0.04814 = 0.03155 -0.00566 0.00794 0.00554 O5 4 -0.233931 0.916970 0.017823 11.00000 0.03364 0.03448 = 0.03013 -0.00735 -0.00532 0.00233 O6 4 -0.077200 0.524992 0.107788 11.00000 0.03741 0.04200 = 0.02231 -0.00502 -0.00658 0.00809 O7 4 0.106742 0.296822 0.288985 11.00000 0.04294 0.04098 = 0.02276 -0.00877 0.00013 0.00833 O8 4 0.163903 0.141304 0.240500 11.00000 0.03180 0.03825 = 0.03584 0.00215 0.00076 0.00981 O9 4 0.089165 -0.057598 -0.085432 11.00000 0.03915 0.03598 = 0.03936 -0.00127 0.01211 0.00586 O10 4 0.000395 0.017683 -0.196084 11.00000 0.04318 0.04311 = 0.02090 -0.00288 0.00241 -0.00506 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 02SOT039 in P2(1)/c REM R1 = 0.0550 for 2684 Fo > 4sig(Fo) and 0.1256 for all 4716 data REM 425 parameters refined using 0 restraints END WGHT 0.0473 0.0000 REM Highest difference peak 0.266, deepest hole -0.281, 1-sigma level 0.062 Q1 1 -0.3302 0.8216 -0.1790 11.00000 0.05 0.27 Q2 1 -0.0483 0.3691 -0.0226 11.00000 0.05 0.23 Q3 1 -0.2201 0.6091 -0.2038 11.00000 0.05 0.22 Q4 1 -0.4868 0.6262 -0.5388 11.00000 0.05 0.22 Q5 1 -0.2716 0.6711 -0.1060 11.00000 0.05 0.21 Q6 1 -0.0704 0.6020 0.1503 11.00000 0.05 0.21 Q7 1 -0.1840 0.0191 -0.3257 11.00000 0.05 0.21 Q8 1 -0.3656 1.1540 -0.0261 11.00000 0.05 0.21 Q9 1 -0.4447 0.4347 -0.4455 11.00000 0.05 0.20 Q10 1 -0.0202 0.3933 0.0568 11.00000 0.05 0.20 Q11 1 0.0212 0.2003 -0.0793 11.00000 0.05 0.20 Q12 1 0.1194 0.1328 0.2863 11.00000 0.05 0.20 Q13 1 -0.2105 0.2473 -0.0958 11.00000 0.05 0.20 Q14 1 -0.5271 1.1796 -0.2395 11.00000 0.05 0.20 Q15 1 -0.1900 0.9046 -0.0589 11.00000 0.05 0.20 Q16 1 -0.1561 0.9218 0.0307 11.00000 0.05 0.19 Q17 1 -0.2116 0.4459 -0.3149 11.00000 0.05 0.19 Q18 1 -0.3938 0.3971 -0.3816 11.00000 0.05 0.19 Q19 1 -0.4784 1.2845 -0.2231 11.00000 0.05 0.19 Q20 1 -0.4261 0.4897 -0.3655 11.00000 0.05 0.19