TITL 07skc0026p21c in P2(1)/c CELL 0.71073 31.3779 12.3307 7.1600 90.000 92.968 90.000 ZERR 8.00 0.0013 0.0006 0.0003 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 88 112 16 72 MERG 2 OMIT -3.00 50.00 OMIT 13 8 1 SHEL 7 0.84 HTAB O4A O1B HTAB N23 O61B HTAB N23 O61A HTAB O31B O4B HTAB O34A O31A HTAB N43 O54A HTAB O51B O54A HTAB O54B O42 HTAB O61A O64A HTAB O64B O51A EQIV_$1 -x+1, -y+1, -z HTAB O1A O22_$1 HTAB N21 O1B_$1 EQIV_$2 -x, -y+1, -z+2 HTAB N41 O34B_$2 HTAB N41 O34A_$2 MPLA C61 O61A O61B MPLA C64 O64A O64B FMAP 2 PLAN 10 SIZE 0.02 0.04 0.12 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.000000 17.747402 FVAR 0.12079 MOLE 1 C1 1 0.372804 0.148458 -0.050729 11.00000 0.02067 0.01701 = 0.02754 -0.00041 0.00235 0.00142 C2 1 0.336471 0.098691 0.038780 11.00000 0.02126 0.01612 = 0.02902 0.00288 0.00291 -0.00062 AFIX 43 H2 2 0.336349 0.021672 0.042037 11.00000 -1.20000 AFIX 0 C3 1 0.303512 0.147217 0.116372 11.00000 0.01866 0.01899 = 0.02690 0.00146 0.00394 -0.00406 AFIX 43 H3 2 0.283547 0.098606 0.166262 11.00000 -1.20000 AFIX 0 C4 1 0.292706 0.263763 0.138082 11.00000 0.01692 0.01931 = 0.02434 -0.00256 -0.00203 -0.00154 O1A 4 0.399033 0.080708 -0.114153 11.00000 0.02102 0.02125 = 0.04189 0.00033 0.00993 0.00214 AFIX 147 H1 2 0.419521 0.114222 -0.158414 11.00000 -1.50000 AFIX 0 O1B 4 0.377381 0.250493 -0.063016 11.00000 0.02113 0.02388 = 0.03456 0.00371 0.00782 0.00324 O4A 4 0.316874 0.339677 0.078130 11.00000 0.02167 0.01654 = 0.03473 0.00226 0.01127 -0.00367 AFIX 147 H4 2 0.337914 0.311867 0.028221 11.00000 -1.50000 AFIX 0 O4B 4 0.259480 0.286227 0.217066 11.00000 0.02499 0.01984 = 0.02907 0.00135 0.00787 0.00195 MOLE 2 C22 1 0.521104 0.771810 0.259235 11.00000 0.01563 0.01898 = 0.02685 0.00211 0.00268 -0.00106 C24 1 0.477296 0.628239 0.316467 11.00000 0.01584 0.02629 = 0.03558 -0.00074 0.00250 -0.00761 AFIX 23 H24A 2 0.452094 0.603076 0.239510 11.00000 -1.20000 H24B 2 0.474607 0.604209 0.447260 11.00000 -1.20000 AFIX 0 C25 1 0.519064 0.586638 0.237755 11.00000 0.02645 0.02227 = 0.03323 -0.00420 0.00467 -0.00860 AFIX 23 H25A 2 0.533213 0.532577 0.322301 11.00000 -1.20000 H25B 2 0.513855 0.554013 0.112309 11.00000 -1.20000 AFIX 0 N21 3 0.544233 0.685225 0.228562 11.00000 0.02008 0.01679 = 0.04233 -0.00046 0.01027 0.00074 AFIX 43 H21 2 0.571497 0.686823 0.205408 11.00000 -1.20000 AFIX 0 N23 3 0.482020 0.745232 0.305547 11.00000 0.02306 0.02225 = 0.04001 -0.00245 0.01408 -0.00040 AFIX 43 H23 2 0.461710 0.792182 0.326770 11.00000 -1.20000 AFIX 0 O22 4 0.533258 0.871074 0.244593 11.00000 0.02497 0.01827 = 0.03790 -0.00036 0.01032 0.00109 MOLE 3 C31 1 0.198606 0.491964 0.357424 11.00000 0.02488 0.02351 = 0.01957 0.00056 0.00113 -0.00001 C32 1 0.185012 0.607353 0.378339 11.00000 0.01959 0.01981 = 0.03026 0.00630 0.00467 -0.00171 AFIX 43 H32 2 0.203417 0.660562 0.330367 11.00000 -1.20000 AFIX 0 C33 1 0.150266 0.644605 0.455981 11.00000 0.02278 0.01504 = 0.03712 -0.00015 0.00059 0.00107 AFIX 43 H33 2 0.147829 0.721367 0.451641 11.00000 -1.20000 AFIX 0 C34 1 0.114589 0.591115 0.547811 11.00000 0.01669 0.02290 = 0.02890 -0.00066 0.00197 0.00014 O31A 4 0.178598 0.412875 0.406512 11.00000 0.02456 0.01613 = 0.03593 -0.00161 0.01164 -0.00163 O31B 4 0.234985 0.484926 0.274679 11.00000 0.01831 0.02358 = 0.03883 -0.00141 0.01313 0.00294 AFIX 147 H31 2 0.244280 0.421153 0.283609 11.00000 -1.50000 AFIX 0 O34A 4 0.112113 0.483713 0.553541 11.00000 0.02157 0.02070 = 0.03922 0.00102 0.01163 0.00012 AFIX 147 H34 2 0.133773 0.456718 0.507308 11.00000 -1.50000 AFIX 0 O34B 4 0.087207 0.645878 0.618187 11.00000 0.02118 0.02653 = 0.04239 -0.00218 0.01073 0.00434 MOLE 4 C42 1 0.016420 0.487704 1.218036 11.00000 0.02018 0.02430 = 0.01641 0.00500 -0.00286 -0.00231 C44 1 0.017892 0.673971 1.235477 11.00000 0.02095 0.02287 = 0.02893 0.00193 0.00736 0.00282 AFIX 23 H44A 2 0.012809 0.715330 1.117919 11.00000 -1.20000 H44B 2 0.033424 0.720478 1.328903 11.00000 -1.20000 AFIX 0 C45 1 -0.024615 0.631861 1.310305 11.00000 0.02378 0.02451 = 0.02305 -0.00433 0.00442 0.00080 AFIX 23 H45A 2 -0.026105 0.645967 1.445928 11.00000 -1.20000 H45B 2 -0.049606 0.665327 1.242715 11.00000 -1.20000 AFIX 0 N41 3 -0.022065 0.515359 1.271279 11.00000 0.01763 0.02686 = 0.03722 0.00005 0.01024 -0.00353 AFIX 43 H41 2 -0.043316 0.469557 1.281771 11.00000 -1.20000 AFIX 0 N43 3 0.041195 0.574089 1.203554 11.00000 0.01515 0.01591 = 0.03398 0.00221 0.00808 0.00216 AFIX 43 H43 2 0.068300 0.571408 1.177890 11.00000 -1.20000 AFIX 0 O42 4 0.026766 0.389226 1.187235 11.00000 0.02253 0.01642 = 0.03632 -0.00225 0.00852 -0.00079 MOLE 5 C51 1 0.205317 0.516708 0.843997 11.00000 0.01740 0.02725 = 0.01846 0.00010 0.00098 0.00395 C52 1 0.194946 0.400350 0.871923 11.00000 0.02696 0.01573 = 0.03099 0.00006 0.01178 0.00706 AFIX 43 H52 2 0.215595 0.350933 0.829763 11.00000 -1.20000 AFIX 0 C53 1 0.161429 0.354138 0.946402 11.00000 0.03004 0.01234 = 0.02783 -0.00049 0.00620 0.00637 AFIX 43 H53 2 0.162200 0.277145 0.949973 11.00000 -1.20000 AFIX 0 C54 1 0.122927 0.403579 1.025020 11.00000 0.01963 0.02314 = 0.02465 -0.00078 -0.00077 -0.00172 O51A 4 0.238291 0.539612 0.767715 11.00000 0.01899 0.02840 = 0.03199 0.00040 0.00726 0.00229 O51B 4 0.179647 0.593770 0.896947 11.00000 0.02003 0.01366 = 0.03335 -0.00176 0.00900 0.00050 AFIX 147 H51 2 0.157591 0.565848 0.938136 11.00000 -1.50000 AFIX 0 O54A 4 0.118338 0.505388 1.033505 11.00000 0.02162 0.01807 = 0.03401 0.00002 0.00796 0.00306 O54B 4 0.096139 0.336517 1.081903 11.00000 0.02016 0.01962 = 0.04863 0.00331 0.01111 0.00122 AFIX 147 H54 2 0.073528 0.369188 1.105160 11.00000 -1.50000 AFIX 0 MOLE 6 C61 1 0.385512 0.844847 0.455468 11.00000 0.01907 0.02507 = 0.02561 0.00214 -0.00458 0.00222 C62 1 0.347732 0.898760 0.532493 11.00000 0.02135 0.02073 = 0.03415 -0.00005 0.00697 0.00351 AFIX 43 H62 2 0.349216 0.975707 0.531435 11.00000 -1.20000 AFIX 0 C63 1 0.312407 0.860263 0.602300 11.00000 0.02829 0.01744 = 0.02310 -0.00682 0.00519 0.00935 AFIX 43 H63 2 0.292519 0.913251 0.639036 11.00000 -1.20000 AFIX 0 C64 1 0.299678 0.745295 0.630929 11.00000 0.01317 0.02891 = 0.02365 0.00339 0.00361 -0.00142 O61A 4 0.388469 0.738162 0.449331 11.00000 0.02489 0.02615 = 0.05356 -0.00348 0.01544 0.00308 AFIX 147 H61 2 0.365167 0.710499 0.477120 11.00000 -1.50000 AFIX 0 O61B 4 0.413913 0.901361 0.398472 11.00000 0.02957 0.03009 = 0.05256 -0.00119 0.01707 -0.00814 O64A 4 0.321000 0.666204 0.586918 11.00000 0.02379 0.02156 = 0.04448 -0.00383 0.01231 0.00108 O64B 4 0.262790 0.736831 0.705288 11.00000 0.02067 0.01828 = 0.03958 -0.00183 0.00899 0.00075 AFIX 147 H64 2 0.257491 0.671159 0.724932 11.00000 -1.50000 HKLF 4 REM 07skc0026p21c in P2(1)/c REM R1 = 0.0990 for 2884 Fo > 4sig(Fo) and 0.1648 for all 4829 data REM 405 parameters refined using 0 restraints END WGHT 0.0000 17.6961 REM Highest difference peak 0.355, deepest hole -0.360, 1-sigma level 0.086 Q1 1 0.0623 0.5456 1.1231 11.00000 0.05 0.35 Q2 1 0.1702 0.3725 0.8560 11.00000 0.05 0.33 Q3 1 0.3174 0.7953 0.6650 11.00000 0.05 0.33 Q4 1 0.0995 0.2049 0.9473 11.00000 0.05 0.32 Q5 1 0.5600 0.6925 0.1130 11.00000 0.05 0.31 Q6 1 -0.0066 0.3810 1.1332 11.00000 0.05 0.30 Q7 1 0.5402 0.5965 0.4246 11.00000 0.05 0.30 Q8 1 0.0695 0.6632 1.1328 11.00000 0.05 0.30 Q9 1 0.3973 1.0796 0.4825 11.00000 0.05 0.30 Q10 1 0.0625 0.5960 0.4996 11.00000 0.05 0.30