TITL 02SOT097 in P2(1)/n CELL 0.71073 8.8334 15.6053 19.0971 90.000 102.447 90.000 ZERR 4.00 0.0002 0.0004 0.0007 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 128 100 12 12 MERG 2 SHEL 7 0.84 OMIT 1 2 0 FMAP 2 PLAN 20 SIZE 0.07 0.07 0.20 EQIV $1 -X+1, -Y+1, -Z EQIV $2 -X+2, -Y+1, -Z HTAB N2 O1_$1 HTAB N1 O3_$2 ACTA HTAB 2.00000 BOND L.S. 4 TEMP -153.00 WGHT 0.060200 FVAR 0.19982 MOLE 1 N1 3 0.603135 0.618959 0.040756 11.00000 0.02181 0.02364 = 0.02396 0.00217 0.00863 0.00605 AFIX 43 H1 2 0.678547 0.607895 0.018585 11.00000 -1.20000 AFIX 0 N2 3 0.887330 0.408063 -0.061342 11.00000 0.01862 0.02726 = 0.02129 -0.00004 0.00698 0.00477 AFIX 43 H2 2 0.793179 0.429322 -0.067106 11.00000 -1.20000 AFIX 0 O1 4 0.453490 0.555904 0.110916 11.00000 0.02110 0.02715 = 0.02807 0.00090 0.00934 0.00439 O2 4 0.759580 0.474738 0.039098 11.00000 0.02035 0.02195 = 0.02034 0.00191 0.00694 0.00498 O3 4 1.089209 0.356265 0.024528 11.00000 0.02008 0.03148 = 0.02848 0.00334 0.00794 0.00751 C1 1 0.441373 0.736054 0.071839 11.00000 0.02844 0.02430 = 0.03384 0.00165 0.01044 0.00259 AFIX 43 H1A 2 0.415626 0.703262 0.109538 11.00000 -1.20000 AFIX 0 C2 1 0.385522 0.819302 0.058575 11.00000 0.02865 0.02842 = 0.04481 -0.00193 0.01055 0.00591 AFIX 43 H2A 2 0.320222 0.842895 0.087179 11.00000 -1.20000 AFIX 0 C3 1 0.423502 0.868003 0.004595 11.00000 0.02803 0.02406 = 0.04556 0.00390 0.00106 0.00531 AFIX 43 H3 2 0.384469 0.924641 -0.003966 11.00000 -1.20000 AFIX 0 C4 1 0.518965 0.833745 -0.037046 11.00000 0.03181 0.02970 = 0.03217 0.00945 0.00080 -0.00059 AFIX 43 H4 2 0.546865 0.867301 -0.073811 11.00000 -1.20000 AFIX 0 C5 1 0.573921 0.750611 -0.025221 11.00000 0.02689 0.02775 = 0.02701 0.00266 0.00626 0.00262 AFIX 43 H5 2 0.638142 0.727071 -0.054360 11.00000 -1.20000 AFIX 0 C6 1 0.535294 0.701628 0.029153 11.00000 0.01899 0.02083 = 0.02767 -0.00022 0.00153 0.00270 C7 1 0.565373 0.554923 0.082044 11.00000 0.01720 0.02359 = 0.01990 -0.00231 0.00263 0.00031 C8 1 0.673141 0.481100 0.090632 11.00000 0.01805 0.02235 = 0.01858 -0.00259 0.00718 0.00120 C9 1 0.718257 0.420416 0.142638 11.00000 0.01592 0.02113 = 0.02052 -0.00244 0.00370 -0.00142 C10 1 0.843539 0.373790 0.122256 11.00000 0.01599 0.01784 = 0.02197 -0.00144 0.00428 -0.00083 C11 1 0.863427 0.408841 0.059510 11.00000 0.01541 0.01772 = 0.02442 -0.00020 0.00262 0.00438 C12 1 0.958810 0.387768 0.006557 11.00000 0.02196 0.01749 = 0.02345 0.00024 0.00780 -0.00087 C13 1 0.946311 0.399099 -0.124272 11.00000 0.01609 0.02507 = 0.02110 -0.00383 0.00596 -0.00371 C14 1 0.891314 0.456299 -0.179749 11.00000 0.01995 0.02251 = 0.02476 -0.00175 0.00501 -0.00151 AFIX 43 H14 2 0.820993 0.500211 -0.173411 11.00000 -1.20000 AFIX 0 C15 1 0.938258 0.449700 -0.244036 11.00000 0.02518 0.02952 = 0.02291 0.00291 0.00413 -0.00392 AFIX 43 H15 2 0.899199 0.488411 -0.282029 11.00000 -1.20000 AFIX 0 C16 1 1.042450 0.386439 -0.252852 11.00000 0.02415 0.04017 = 0.02391 -0.00395 0.00990 -0.00314 AFIX 43 H16 2 1.076295 0.382179 -0.296689 11.00000 -1.20000 AFIX 0 C17 1 1.097114 0.329531 -0.197815 11.00000 0.02315 0.03450 = 0.02942 -0.00572 0.00826 0.00334 AFIX 43 H17 2 1.168720 0.286278 -0.204067 11.00000 -1.20000 AFIX 0 C18 1 1.048790 0.334792 -0.133687 11.00000 0.02056 0.02740 = 0.02617 0.00013 0.00527 0.00160 AFIX 43 H18 2 1.085396 0.294757 -0.096407 11.00000 -1.20000 AFIX 0 C19 1 0.663549 0.409762 0.210358 11.00000 0.02309 0.01703 = 0.02177 -0.00069 0.00721 0.00151 C20 1 0.506244 0.407117 0.211481 11.00000 0.02378 0.02582 = 0.02520 0.00290 0.00625 0.00309 AFIX 43 H20 2 0.430975 0.408601 0.167681 11.00000 -1.20000 AFIX 0 C21 1 0.458881 0.402335 0.276072 11.00000 0.02646 0.03007 = 0.03345 0.00717 0.01474 0.00573 AFIX 43 H21 2 0.351490 0.400842 0.276333 11.00000 -1.20000 AFIX 0 C22 1 0.567229 0.399747 0.339844 11.00000 0.04159 0.03549 = 0.02787 0.00481 0.01852 0.00742 AFIX 43 H22 2 0.534280 0.398037 0.384006 11.00000 -1.20000 AFIX 0 C23 1 0.724244 0.399629 0.339803 11.00000 0.03621 0.03558 = 0.02209 0.00179 0.00477 0.00390 AFIX 43 H23 2 0.798784 0.396388 0.383759 11.00000 -1.20000 AFIX 0 C24 1 0.771849 0.404256 0.275406 11.00000 0.02268 0.02619 = 0.02642 0.00101 0.00682 0.00158 AFIX 43 H24 2 0.879406 0.403682 0.275439 11.00000 -1.20000 AFIX 0 C25 1 0.924318 0.298718 0.160696 11.00000 0.02199 0.02102 = 0.01669 -0.00040 0.00667 0.00238 C26 1 0.837952 0.229204 0.176080 11.00000 0.02030 0.02866 = 0.03397 0.00344 0.00927 0.00422 AFIX 43 H26 2 0.728088 0.230544 0.161818 11.00000 -1.20000 AFIX 0 C27 1 0.910473 0.158163 0.211934 11.00000 0.02788 0.02738 = 0.04512 0.01007 0.01483 0.00349 AFIX 43 H27 2 0.850531 0.110632 0.221224 11.00000 -1.20000 AFIX 0 C28 1 1.069013 0.156470 0.234041 11.00000 0.03050 0.02799 = 0.03178 0.00975 0.00750 0.01043 AFIX 43 H28 2 1.118385 0.108006 0.259186 11.00000 -1.20000 AFIX 0 C29 1 1.157309 0.225041 0.219875 11.00000 0.02156 0.03193 = 0.03609 0.00390 0.00228 0.00540 AFIX 43 H29 2 1.266933 0.223647 0.235452 11.00000 -1.20000 AFIX 0 C30 1 1.085671 0.295736 0.182949 11.00000 0.02297 0.02616 = 0.02910 0.00223 0.00559 -0.00031 AFIX 43 H30 2 1.146568 0.342376 0.172726 11.00000 -1.20000 AFIX 0 MOLE 2 C32 1 0.028369 0.140845 0.039128 11.00000 0.06055 0.03623 = 0.03143 -0.00611 0.00928 0.01102 AFIX 137 H32A 2 -0.054281 0.125716 -0.002081 11.00000 -1.50000 H32B 2 0.091582 0.187024 0.025575 11.00000 -1.50000 H32C 2 -0.017568 0.160069 0.078777 11.00000 -1.50000 AFIX 0 C33 1 0.125154 0.066415 0.061503 11.00000 0.03751 0.02933 = 0.03291 -0.00779 0.01370 -0.00491 N3 3 0.200389 0.007589 0.078883 11.00000 0.04793 0.03979 = 0.05511 -0.00377 0.01421 0.00200 HKLF 4 REM 02SOT097 in P2(1)/n REM R1 = 0.0435 for 3130 Fo > 4sig(Fo) and 0.0763 for all 4541 data REM 344 parameters refined using 0 restraints END WGHT 0.0492 0.0000 REM Highest difference peak 0.209, deepest hole -0.256, 1-sigma level 0.049 Q1 1 0.0706 0.1863 0.0858 11.00000 0.05 0.21 Q2 1 0.7149 0.2227 0.1173 11.00000 0.05 0.19 Q3 1 0.8921 0.4000 0.1032 11.00000 0.05 0.19 Q4 1 0.7210 0.4154 -0.0692 11.00000 0.05 0.15 Q5 1 0.5823 0.9572 -0.0599 11.00000 0.05 0.15 Q6 1 0.2710 0.6495 0.1156 11.00000 0.05 0.15 Q7 1 1.0500 0.4840 -0.1112 11.00000 0.05 0.15 Q8 1 0.7207 0.2677 0.0513 11.00000 0.05 0.15 Q9 1 0.2627 0.7340 0.0089 11.00000 0.05 0.14 Q10 1 1.0032 0.2949 -0.3327 11.00000 0.05 0.14 Q11 1 1.1867 0.4325 0.0532 11.00000 0.05 0.14 Q12 1 0.7499 0.3621 0.4436 11.00000 0.05 0.14 Q13 1 0.5776 0.4219 0.0742 11.00000 0.05 0.14 Q14 1 -0.0738 0.0197 0.0789 11.00000 0.05 0.14 Q15 1 0.3749 0.6341 0.1162 11.00000 0.05 0.14 Q16 1 1.1262 0.3245 -0.0650 11.00000 0.05 0.13 Q17 1 0.6800 0.5973 0.1407 11.00000 0.05 0.13 Q18 1 -0.1646 0.0877 0.0542 11.00000 0.05 0.13 Q19 1 0.5793 0.4605 0.4509 11.00000 0.05 0.13 Q20 1 0.7070 0.3378 0.0686 11.00000 0.05 0.13