TITL 01sot057 in C2/c CELL 0.71073 12.8588 10.7382 23.1122 90 93.811 90 ZERR 8 0.0002 0.0002 0.0004 0 0.003 0 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H N O S UNIT 128 176 16 16 8 SHEL 7 0.84 OMIT 2 0 0 ACTA TEMP -153 SIZE 0.2 0.2 0.2 EQIV $1 -x+1, y, -z+1/2 HTAB N1 O2_$1 HTAB FMAP 2 PLAN 30 BOND L.S. 4 WGHT 0.049300 0.782500 EXTI 0.002350 FVAR 0.22684 S1 5 0.432079 0.013353 0.341113 11.00000 0.01863 0.02326 = 0.01718 -0.00222 -0.00128 0.00629 N1 3 0.532058 -0.069397 0.324410 11.00000 0.02050 0.02356 = 0.01327 0.00182 -0.00016 0.00670 N2 3 0.586952 -0.130131 0.372035 11.00000 0.02017 0.02277 = 0.01459 0.00039 -0.00422 0.00733 O1 4 0.363486 -0.063336 0.371627 11.00000 0.02163 0.02821 = 0.02717 -0.00270 0.00350 -0.00014 O2 4 0.395919 0.069680 0.286978 11.00000 0.02835 0.03034 = 0.01928 -0.00130 -0.00614 0.01300 C1 1 0.645278 0.382277 0.507151 11.00000 0.05492 0.03924 = 0.04286 -0.01060 -0.00349 -0.01442 C2 1 0.586229 0.294962 0.465599 11.00000 0.03418 0.02295 = 0.02967 -0.00273 -0.00191 0.00108 C3 1 0.525252 0.200043 0.486138 11.00000 0.03177 0.02773 = 0.01749 -0.00302 0.00203 0.00338 C4 1 0.473100 0.117204 0.448268 11.00000 0.02294 0.02205 = 0.02214 0.00073 0.00338 0.00394 C5 1 0.481823 0.129780 0.389048 11.00000 0.01991 0.02078 = 0.01884 -0.00011 0.00002 0.00725 C6 1 0.540010 0.226210 0.367719 11.00000 0.04089 0.03320 = 0.01975 0.00441 0.00228 -0.00321 C7 1 0.592034 0.307495 0.405847 11.00000 0.04588 0.02704 = 0.03524 0.00556 0.00323 -0.01093 C8 1 0.686786 -0.069081 0.392225 11.00000 0.02070 0.02236 = 0.02051 -0.00239 -0.00313 0.00263 C9 1 0.729575 -0.166436 0.435971 11.00000 0.02444 0.03198 = 0.01764 0.00067 -0.00369 0.00605 C10 1 0.693005 -0.291033 0.408008 11.00000 0.02782 0.02714 = 0.02262 0.00319 -0.00293 0.00753 C11 1 0.621033 -0.256549 0.354272 11.00000 0.02244 0.02117 = 0.02061 -0.00050 -0.00244 0.00774 C12 1 0.682812 -0.245217 0.299473 11.00000 0.02676 0.02884 = 0.02004 -0.00311 -0.00130 0.01093 C13 1 0.757249 -0.136843 0.300879 11.00000 0.02135 0.03511 = 0.02296 0.00811 0.00082 0.01223 C14 1 0.757959 -0.054024 0.343561 11.00000 0.02026 0.02945 = 0.02642 0.00646 -0.00165 0.00235 C15 1 0.827544 -0.126985 0.251815 11.00000 0.03611 0.05257 = 0.03012 0.01007 0.01137 0.01469 C16 1 0.528856 -0.342370 0.344424 11.00000 0.03196 0.02551 = 0.03042 -0.00033 -0.00375 0.00269 H1A 2 0.702325 0.409891 0.490684 11.00000 0.05727 H1B 2 0.598326 0.447480 0.521250 11.00000 0.07563 H1C 2 0.669974 0.339030 0.545122 11.00000 0.07143 H1N 2 0.567130 -0.030937 0.301173 11.00000 0.03357 H3 2 0.517181 0.188507 0.525220 11.00000 0.02946 H4 2 0.430885 0.048917 0.462368 11.00000 0.02029 H6 2 0.546526 0.234108 0.327979 11.00000 0.03436 H7 2 0.637387 0.369037 0.391980 11.00000 0.05739 H8 2 0.671914 0.011943 0.409452 11.00000 0.01454 H9A 2 0.806965 -0.164414 0.440841 11.00000 0.01926 H9B 2 0.699990 -0.152921 0.472439 11.00000 0.02587 H10A 2 0.652512 -0.338816 0.435365 11.00000 0.03669 H10B 2 0.753059 -0.343789 0.398118 11.00000 0.02676 H12A 2 0.719869 -0.320746 0.292404 11.00000 0.04069 H12B 2 0.635561 -0.234823 0.265055 11.00000 0.03410 H14 2 0.806882 0.010129 0.342110 11.00000 0.02495 H15A 2 0.787563 -0.127066 0.214304 11.00000 0.04266 H15B 2 0.875160 -0.200894 0.252642 11.00000 0.06070 H15C 2 0.871217 -0.045553 0.255591 11.00000 0.05477 H16A 2 0.554157 -0.422778 0.332550 11.00000 0.04006 H16B 2 0.480317 -0.308590 0.310893 11.00000 0.03944 H16C 2 0.491165 -0.348547 0.379082 11.00000 0.03121 HKLF 4 REM 01sot057 in C2/c REM R1 = 0.0376 for 2307 Fo > 4sig(Fo) and 0.0492 for all 2784 data REM 279 parameters refined using 0 restraints END WGHT 0.0473 0.9411 REM Highest difference peak 0.242, deepest hole -0.371, 1-sigma level 0.050 Q1 1 0.6581 -0.2701 0.3779 11.00000 0.05 0.24 Q2 1 0.4470 0.1380 0.4107 11.00000 0.05 0.24 Q3 1 0.8387 -0.0251 0.3285 11.00000 0.05 0.22 Q4 1 0.6334 -0.1094 0.3792 11.00000 0.05 0.21 Q5 1 0.7221 -0.0642 0.3690 11.00000 0.05 0.19 Q6 1 0.5117 0.1390 0.3926 11.00000 0.05 0.19 Q7 1 0.5743 -0.2894 0.3542 11.00000 0.05 0.18 Q8 1 0.6295 0.4785 0.4938 11.00000 0.05 0.18 Q9 1 0.6442 -0.2696 0.3333 11.00000 0.05 0.17 Q10 1 0.5346 -0.1318 0.3984 11.00000 0.05 0.17 Q11 1 0.8260 0.0251 0.3722 11.00000 0.05 0.16 Q12 1 0.5996 -0.2003 0.3577 11.00000 0.05 0.16 Q13 1 0.6842 0.3259 0.3875 11.00000 0.05 0.15 Q14 1 0.7996 -0.1853 0.2292 11.00000 0.05 0.15 Q15 1 0.3029 -0.0175 0.4072 11.00000 0.05 0.15 Q16 1 0.4697 0.0768 0.3699 11.00000 0.05 0.15 Q17 1 0.4485 -0.3134 0.3355 11.00000 0.05 0.15 Q18 1 0.3801 0.0862 0.2760 11.00000 0.05 0.15 Q19 1 0.5632 -0.1035 0.3539 11.00000 0.05 0.15 Q20 1 0.3392 0.0050 0.3440 11.00000 0.05 0.15 Q21 1 0.4193 -0.3412 0.2604 11.00000 0.05 0.15 Q22 1 0.8363 -0.2691 0.2380 11.00000 0.05 0.14 Q23 1 0.9130 -0.2555 0.3060 11.00000 0.05 0.14 Q24 1 0.7267 -0.0676 0.3154 11.00000 0.05 0.14 Q25 1 0.5034 -0.3406 0.3398 11.00000 0.05 0.14 Q26 1 0.6139 0.2652 0.4394 11.00000 0.05 0.14 Q27 1 0.5231 0.2778 0.4704 11.00000 0.05 0.14 Q28 1 0.7319 0.0741 0.3858 11.00000 0.05 0.13 Q29 1 0.4817 0.0300 0.2907 11.00000 0.05 0.13 Q30 1 0.3749 0.0452 0.4167 11.00000 0.05 0.13