TITL 06skc0042p21 in P2(1) CELL 0.71069 7.5360 14.2180 9.7160 90.000 96.571 90.000 ZERR 4.00 0.0004 0.0008 0.0006 0.000 0.003 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O UNIT 36 56 8 16 MERG 4 OMIT -3.00 55.00 SHEL 7 0.77 HTAB N23 O35A EQIV_$1 -x, y+1/2, -z HTAB O5A O1B_$1 EQIV_$2 x, y, z+1 HTAB N21 O1A_$2 EQIV_$3 -x+1, y+1/2, -z HTAB O35B O31A_$3 HTAB N43 O1B_$3 EQIV_$4 -x+1, y+1/2, -z+1 HTAB N41 O31A_$4 FMAP 2 PLAN 20 SIZE 0.03 0.07 0.13 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.015000 0.372700 FVAR 0.32981 MOLE 1 C1 1 0.107084 0.085850 -0.281188 11.00000 0.02258 0.01882 = 0.02798 0.00209 0.00330 -0.00112 C2 1 0.046618 0.107549 -0.142483 11.00000 0.02656 0.02273 = 0.02894 -0.00353 0.00742 0.00189 AFIX 23 H2A 2 0.133631 0.079933 -0.069537 11.00000 -1.20000 H2B 2 -0.069630 0.076162 -0.137011 11.00000 -1.20000 AFIX 0 C3 1 0.026059 0.211664 -0.111126 11.00000 0.02862 0.02079 = 0.02339 -0.00008 0.00584 0.00038 AFIX 23 H3A 2 -0.064644 0.239677 -0.180961 11.00000 -1.20000 H3B 2 0.140962 0.244209 -0.117525 11.00000 -1.20000 AFIX 0 C4 1 -0.030321 0.226242 0.033050 11.00000 0.03143 0.01912 = 0.02530 -0.00021 0.00964 -0.00033 AFIX 23 H4A 2 -0.149849 0.197978 0.036193 11.00000 -1.20000 H4B 2 0.054596 0.192680 0.101323 11.00000 -1.20000 AFIX 0 C5 1 -0.037067 0.328132 0.074487 11.00000 0.02541 0.02677 = 0.02266 0.00094 0.00356 -0.00054 O1A 4 0.133508 0.148871 -0.365084 11.00000 0.04071 0.01937 = 0.02586 0.00211 0.01261 -0.00273 O1B 4 0.130959 -0.001144 -0.306367 11.00000 0.04475 0.01810 = 0.02436 0.00116 0.01496 0.00288 O5A 4 -0.084714 0.337658 0.199808 11.00000 0.05348 0.02274 = 0.02732 -0.00563 0.01896 -0.00164 AFIX 147 H5 2 -0.093252 0.395087 0.218256 11.00000 0.06768 AFIX 0 O5B 4 -0.002080 0.393515 0.002987 11.00000 0.05652 0.02596 = 0.03055 -0.00161 0.01750 -0.00135 MOLE 2 C22 1 0.251619 0.363867 0.502068 11.00000 0.03201 0.02040 = 0.02485 -0.00189 0.00894 -0.00419 AFIX 43 H22 2 0.285937 0.324079 0.431148 11.00000 -1.20000 AFIX 0 C24 1 0.197675 0.490160 0.622162 11.00000 0.02438 0.01861 = 0.02155 -0.00356 0.00674 -0.00229 C25 1 0.155069 0.414162 0.693494 11.00000 0.03048 0.01867 = 0.02785 -0.00073 0.00944 -0.00054 AFIX 43 H25 2 0.110051 0.414245 0.780915 11.00000 -1.20000 AFIX 0 C26 1 0.186421 0.592873 0.652253 11.00000 0.03712 0.01475 = 0.02922 -0.00435 0.00644 0.00193 AFIX 137 H26A 2 0.144546 0.601717 0.743220 11.00000 -1.50000 H26B 2 0.102561 0.622847 0.580978 11.00000 -1.50000 H26C 2 0.304771 0.621446 0.652302 11.00000 -1.50000 AFIX 0 N21 3 0.188529 0.336156 0.616836 11.00000 0.03629 0.01957 = 0.02230 -0.00221 0.01001 -0.00319 AFIX 43 H21 2 0.170827 0.277421 0.640359 11.00000 0.02540 AFIX 0 N23 3 0.258564 0.457400 0.503441 11.00000 0.03186 0.01902 = 0.02121 0.00063 0.00541 -0.00020 AFIX 43 H23 2 0.296336 0.492695 0.438320 11.00000 0.04802 AFIX 0 MOLE 3 C31 1 0.422623 0.236504 0.157987 11.00000 0.02427 0.02275 = 0.02270 -0.00331 0.00484 -0.00288 C32 1 0.453986 0.329515 0.090657 11.00000 0.02521 0.01698 = 0.01982 -0.00047 0.00530 -0.00129 AFIX 23 H32A 2 0.372189 0.334772 0.003705 11.00000 -1.20000 H32B 2 0.577851 0.331063 0.066040 11.00000 -1.20000 AFIX 0 C33 1 0.425629 0.413410 0.181808 11.00000 0.02949 0.01496 = 0.02600 -0.00416 0.00756 -0.00097 AFIX 23 H33A 2 0.302225 0.411461 0.207363 11.00000 -1.20000 H33B 2 0.508473 0.408580 0.268266 11.00000 -1.20000 AFIX 0 C34 1 0.455046 0.506811 0.113379 11.00000 0.02816 0.01912 = 0.01920 -0.00086 0.00503 -0.00313 AFIX 23 H34A 2 0.577001 0.507671 0.084829 11.00000 -1.20000 H34B 2 0.369439 0.512348 0.028544 11.00000 -1.20000 AFIX 0 C35 1 0.433468 0.590275 0.203774 11.00000 0.02960 0.01589 = 0.02537 0.00242 0.00584 -0.00074 O31A 4 0.443680 0.161076 0.087297 11.00000 0.04335 0.01383 = 0.02378 -0.00141 0.01349 0.00252 O31B 4 0.375522 0.234102 0.275309 11.00000 0.05098 0.01782 = 0.02429 0.00040 0.01707 -0.00061 O35A 4 0.386845 0.583969 0.319427 11.00000 0.04736 0.02139 = 0.02538 0.00347 0.01509 -0.00089 O35B 4 0.465376 0.674077 0.152664 11.00000 0.05010 0.01482 = 0.02601 0.00242 0.01564 -0.00310 AFIX 147 H35 2 0.491071 0.668079 0.071246 11.00000 0.04243 AFIX 0 MOLE 4 C42 1 0.701777 0.548321 0.617830 11.00000 0.02956 0.01851 = 0.02815 -0.00288 0.00993 -0.00107 AFIX 43 H42 2 0.718358 0.612036 0.592770 11.00000 -1.20000 AFIX 0 C44 1 0.692276 0.393413 0.611390 11.00000 0.02421 0.01758 = 0.02423 0.00376 0.00219 -0.00007 C45 1 0.636719 0.420438 0.732217 11.00000 0.02896 0.02383 = 0.02487 0.00769 0.00543 0.00028 AFIX 43 H45 2 0.599758 0.380434 0.801890 11.00000 -1.20000 AFIX 0 C46 1 0.708973 0.298583 0.551166 11.00000 0.03875 0.01604 = 0.03377 -0.00117 0.00720 0.00228 AFIX 137 H46A 2 0.669417 0.251184 0.614241 11.00000 -1.50000 H46B 2 0.833976 0.286929 0.537654 11.00000 -1.50000 H46C 2 0.634577 0.294881 0.461749 11.00000 -1.50000 AFIX 0 N41 3 0.643903 0.518866 0.735420 11.00000 0.03331 0.02289 = 0.02153 -0.00184 0.00823 0.00124 AFIX 43 H41 2 0.615301 0.554984 0.803053 11.00000 0.04607 AFIX 0 N43 3 0.731946 0.474426 0.542599 11.00000 0.03007 0.01511 = 0.02091 -0.00049 0.00711 -0.00170 AFIX 43 H43 2 0.771417 0.476278 0.460833 11.00000 0.07429 HKLF 4 REM 06skc0042p21 in P2(1) REM R1 = 0.0559 for 1739 Fo > 4sig(Fo) and 0.0980 for all 2460 data REM 281 parameters refined using 1 restraints END WGHT 0.0127 0.3825 REM Highest difference peak 0.269, deepest hole -0.235, 1-sigma level 0.061 Q1 1 0.0578 0.4775 -0.0584 11.00000 0.05 0.27 Q2 1 0.8807 0.3840 0.5859 11.00000 0.05 0.25 Q3 1 0.4628 0.7498 0.0759 11.00000 0.05 0.24 Q4 1 0.8175 0.4016 0.3675 11.00000 0.05 0.23 Q5 1 0.7746 0.1564 0.5777 11.00000 0.05 0.22 Q6 1 0.6225 0.3001 0.7823 11.00000 0.05 0.22 Q7 1 -0.1053 0.2243 0.2524 11.00000 0.05 0.21 Q8 1 0.0534 0.0178 -0.4153 11.00000 0.05 0.21 Q9 1 0.0620 0.3477 0.8711 11.00000 0.05 0.21 Q10 1 0.3118 0.4566 0.3165 11.00000 0.05 0.20 Q11 1 0.5307 0.4605 0.7982 11.00000 0.05 0.20 Q12 1 0.4460 0.4997 0.3055 11.00000 0.05 0.20 Q13 1 0.5623 0.3391 0.2116 11.00000 0.05 0.20 Q14 1 -0.1351 0.4194 0.2287 11.00000 0.05 0.20 Q15 1 0.4850 0.4613 -0.0182 11.00000 0.05 0.20 Q16 1 0.7909 0.2806 0.4720 11.00000 0.05 0.20 Q17 1 0.4619 0.5985 0.8061 11.00000 0.05 0.20 Q18 1 0.6586 0.5192 0.6543 11.00000 0.05 0.20 Q19 1 0.1009 0.6529 0.8227 11.00000 0.05 0.20 Q20 1 0.3508 0.6633 0.2159 11.00000 0.05 0.19