TITL 01SOT005 in C2/c CELL 0.71073 16.1333 10.3709 37.6445 90.000 97.982 90.000 ZERR 8.00 0.0005 0.0003 0.0012 0.000 0.001 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O FE UNIT 320 280 24 16 16 ACTA TEMP -153 SIZE 0.15 0.1 0.03 HTAB N2 O2_$1 EQIV $1 -x+1/2, -y+1/2, -z SHEL 7 0.84 HTAB FMAP 2 PLAN 20 BOND L.S. 4 WGHT 0.017500 FVAR 0.05977 C1 1 0.234168 0.448535 0.231835 11.00000 0.02917 0.03577 = 0.02189 -0.00717 0.00038 0.01646 AFIX 43 H1 2 0.183411 0.454932 0.215789 11.00000 -1.20000 AFIX 0 C2 1 0.250220 0.362598 0.260195 11.00000 0.03348 0.02510 = 0.03010 -0.00373 0.02098 -0.00052 AFIX 43 H2 2 0.212303 0.299945 0.266880 11.00000 -1.20000 AFIX 0 C3 1 0.331815 0.383907 0.277293 11.00000 0.04079 0.04981 = 0.01240 -0.00142 0.00546 0.02479 AFIX 43 H3 2 0.359213 0.338229 0.297452 11.00000 -1.20000 AFIX 0 C4 1 0.365558 0.484781 0.259241 11.00000 0.03292 0.05732 = 0.03724 -0.03478 0.01359 -0.01085 AFIX 43 H4 2 0.419959 0.520393 0.265221 11.00000 -1.20000 AFIX 0 C5 1 0.305760 0.524252 0.230954 11.00000 0.07783 0.01354 = 0.03841 -0.00073 0.03790 0.00528 AFIX 43 H5 2 0.312395 0.590476 0.214142 11.00000 -1.20000 AFIX 0 C6 1 0.394669 0.164359 0.221651 11.00000 0.02696 0.01955 = 0.01204 0.00251 0.00624 0.00623 AFIX 43 H6 2 0.415433 0.109722 0.241124 11.00000 -1.20000 AFIX 0 C7 1 0.314070 0.158157 0.201266 11.00000 0.02502 0.01072 = 0.02343 -0.00332 0.00583 -0.00619 AFIX 43 H7 2 0.271191 0.098360 0.204571 11.00000 -1.20000 AFIX 0 C8 1 0.308793 0.257076 0.175058 11.00000 0.01648 0.01581 = 0.01081 -0.00382 0.00069 0.00195 AFIX 43 H8 2 0.261526 0.274606 0.157716 11.00000 -1.20000 AFIX 0 C9 1 0.385959 0.325915 0.178972 11.00000 0.01977 0.01028 = 0.01061 -0.00313 0.00736 -0.00006 C10 1 0.439008 0.267253 0.207704 11.00000 0.01593 0.02187 = 0.01783 -0.00319 0.00574 0.00187 AFIX 43 H10 2 0.494850 0.292440 0.216226 11.00000 -1.20000 AFIX 0 C11 1 0.406458 0.439638 0.157271 11.00000 0.02191 0.01630 = 0.01400 -0.00481 0.00664 -0.00177 AFIX 23 H11A 2 0.354652 0.489707 0.149956 11.00000 -1.20000 H11B 2 0.446119 0.496079 0.172535 11.00000 -1.20000 AFIX 0 C12 1 0.394611 0.351528 0.096898 11.00000 0.01353 0.01193 = 0.01535 0.00380 0.00243 0.00480 C13 1 0.432268 0.322195 0.063981 11.00000 0.01357 0.01042 = 0.01138 0.00000 -0.00046 -0.00020 C14 1 0.511083 0.334796 0.053083 11.00000 0.01322 0.00527 = 0.01392 0.00164 0.00134 0.00009 C15 1 0.504479 0.282358 0.018018 11.00000 0.01567 0.00943 = 0.01119 0.00390 0.00176 0.00340 C16 1 0.422019 0.242831 0.008512 11.00000 0.01496 0.01136 = 0.01242 -0.00062 0.00518 0.00120 C17 1 0.373270 0.178195 -0.022781 11.00000 0.01784 0.00721 = 0.01583 0.00285 0.00199 0.00139 C18 1 0.365723 0.068204 -0.079544 11.00000 0.01679 0.02875 = 0.01328 -0.00337 0.00148 -0.00130 AFIX 23 H18A 2 0.320452 0.123550 -0.091723 11.00000 -1.20000 H18B 2 0.338981 -0.005988 -0.069093 11.00000 -1.20000 AFIX 0 C19 1 0.415812 0.018834 -0.106877 11.00000 0.01503 0.01194 = 0.01723 -0.00081 0.00447 -0.00043 C20 1 0.379861 -0.010511 -0.142397 11.00000 0.01262 0.01687 = 0.02072 -0.00133 0.00036 -0.00190 AFIX 43 H20 2 0.323570 0.005750 -0.152529 11.00000 -1.20000 AFIX 0 C21 1 0.442329 -0.068513 -0.160367 11.00000 0.02283 0.01622 = 0.01927 -0.00354 0.00308 -0.00065 AFIX 43 H21 2 0.435100 -0.097980 -0.184494 11.00000 -1.20000 AFIX 0 C22 1 0.516923 -0.074429 -0.135939 11.00000 0.01694 0.01619 = 0.02484 0.00004 0.00813 -0.00086 AFIX 43 H22 2 0.568848 -0.108217 -0.140882 11.00000 -1.20000 AFIX 0 C23 1 0.501365 -0.021445 -0.102756 11.00000 0.01462 0.01484 = 0.02129 0.00324 -0.00019 -0.00036 AFIX 43 H23 2 0.540710 -0.014057 -0.081604 11.00000 -1.20000 AFIX 0 C24 1 0.437208 0.283230 -0.164412 11.00000 0.02298 0.03734 = 0.16855 0.06195 0.02505 0.01489 AFIX 43 H24 2 0.380314 0.307246 -0.170961 11.00000 -1.20000 AFIX 0 C25 1 0.488010 0.224399 -0.186316 11.00000 0.07352 0.05523 = 0.02857 0.02044 -0.01021 -0.03736 AFIX 43 H25 2 0.471812 0.199703 -0.210589 11.00000 -1.20000 AFIX 0 C26 1 0.564990 0.207997 -0.167182 11.00000 0.03098 0.02853 = 0.05637 0.00691 0.02120 -0.00620 AFIX 43 H26 2 0.611706 0.170461 -0.176099 11.00000 -1.20000 AFIX 0 C27 1 0.565053 0.253507 -0.133287 11.00000 0.07895 0.03287 = 0.03973 0.02117 -0.02016 -0.03318 AFIX 43 H27 2 0.611210 0.253160 -0.114632 11.00000 -1.20000 AFIX 0 C28 1 0.484982 0.300831 -0.130877 11.00000 0.14170 0.01123 = 0.09620 -0.01012 0.10103 -0.00599 AFIX 43 H28 2 0.466482 0.338014 -0.110293 11.00000 -1.20000 AFIX 0 C29 1 0.587733 0.387788 0.074440 11.00000 0.00624 0.01288 = 0.01660 -0.00198 0.00329 -0.00017 C30 1 0.622965 0.502681 0.063958 11.00000 0.01396 0.01645 = 0.01954 -0.00095 0.00320 -0.00065 AFIX 43 H30 2 0.597563 0.546424 0.043071 11.00000 -1.20000 AFIX 0 C31 1 0.694570 0.553389 0.083733 11.00000 0.02527 0.01474 = 0.02794 -0.00124 0.00973 -0.00523 AFIX 43 H31 2 0.718231 0.630837 0.076154 11.00000 -1.20000 AFIX 0 C32 1 0.731564 0.491530 0.114427 11.00000 0.01343 0.03217 = 0.02650 -0.01193 0.00720 -0.00462 AFIX 43 H32 2 0.780217 0.526705 0.128119 11.00000 -1.20000 AFIX 0 C33 1 0.697383 0.378552 0.125014 11.00000 0.01633 0.03734 = 0.01392 0.00199 0.00032 0.00467 AFIX 43 H33 2 0.722785 0.335472 0.146013 11.00000 -1.20000 AFIX 0 C34 1 0.626111 0.327319 0.105201 11.00000 0.01598 0.01809 = 0.01765 -0.00135 0.00453 -0.00162 AFIX 43 H34 2 0.603203 0.249386 0.112858 11.00000 -1.20000 AFIX 0 C35 1 0.573064 0.267499 -0.004076 11.00000 0.00946 0.01680 = 0.01558 -0.00435 0.00075 -0.00066 C36 1 0.605470 0.371773 -0.021028 11.00000 0.01466 0.01549 = 0.01893 0.00250 0.00207 0.00332 AFIX 43 H36 2 0.582565 0.455337 -0.018875 11.00000 -1.20000 AFIX 0 C37 1 0.670692 0.355105 -0.040990 11.00000 0.01726 0.02414 = 0.01825 0.00532 0.00426 -0.00707 AFIX 43 H37 2 0.693182 0.427488 -0.051821 11.00000 -1.20000 AFIX 0 C38 1 0.703265 0.233086 -0.045216 11.00000 0.01202 0.03500 = 0.01610 -0.00169 0.00714 0.00190 AFIX 43 H38 2 0.746809 0.221487 -0.059509 11.00000 -1.20000 AFIX 0 C39 1 0.672289 0.129115 -0.028644 11.00000 0.01828 0.02614 = 0.02414 -0.00655 0.00212 0.00744 AFIX 43 H39 2 0.695257 0.045732 -0.031037 11.00000 -1.20000 AFIX 0 C40 1 0.607661 0.145860 -0.008476 11.00000 0.01421 0.02069 = 0.01939 0.00080 0.00120 -0.00385 AFIX 43 H40 2 0.586306 0.073128 0.002631 11.00000 -1.20000 AFIX 0 N1 3 0.443204 0.404630 0.125113 11.00000 0.01156 0.01706 = 0.01671 -0.00169 0.00702 -0.00342 AFIX 43 H1A 2 0.496724 0.418226 0.124240 11.00000 -1.20000 AFIX 0 N2 3 0.380024 0.269070 0.036641 11.00000 0.00439 0.01667 = 0.01876 0.00225 0.00399 -0.00209 AFIX 43 H2A 2 0.326505 0.253676 0.036998 11.00000 -1.20000 AFIX 0 N3 3 0.412692 0.142070 -0.050296 11.00000 0.01250 0.01811 = 0.01338 -0.00487 0.00202 -0.00284 AFIX 43 H3A 2 0.465509 0.162308 -0.050742 11.00000 -1.20000 AFIX 0 O1 4 0.320607 0.326600 0.097870 11.00000 0.00992 0.04542 = 0.01684 -0.00056 0.00392 0.00113 O2 4 0.298441 0.155011 -0.022383 11.00000 0.00991 0.02508 = 0.02065 -0.00647 0.00353 -0.00190 FE1 5 0.333434 0.336017 0.224944 11.00000 0.01983 0.01644 = 0.01429 -0.00169 0.00603 0.00034 FE2 5 0.478142 0.112097 -0.143026 11.00000 0.01826 0.01397 = 0.02099 0.00169 0.00584 0.00026 HKLF 4 REM 01SOT005 in C2/c REM R1 = 0.0474 for 3383 Fo > 4sig(Fo) and 0.0929 for all 5096 data REM 424 parameters refined using 0 restraints END WGHT 0.0165 0.0000 REM Highest difference peak 0.472, deepest hole -0.434, 1-sigma level 0.083 Q1 1 0.3539 0.3833 0.1949 11.00000 0.05 0.47 Q2 1 0.3506 0.2724 0.0343 11.00000 0.05 0.39 Q3 1 0.4007 0.2114 -0.0081 11.00000 0.05 0.32 Q4 1 0.4379 0.1127 -0.1692 11.00000 0.05 0.32 Q5 1 0.4240 0.2425 -0.2087 11.00000 0.05 0.32 Q6 1 0.4710 -0.0235 -0.1013 11.00000 0.05 0.31 Q7 1 0.4779 0.1761 -0.2008 11.00000 0.05 0.31 Q8 1 0.4579 0.1025 -0.1744 11.00000 0.05 0.31 Q9 1 0.5144 0.1546 -0.1701 11.00000 0.05 0.30 Q10 1 0.6377 0.2043 0.0778 11.00000 0.05 0.30 Q11 1 0.5429 0.3575 -0.0816 11.00000 0.05 0.30 Q12 1 0.6702 0.1632 0.1265 11.00000 0.05 0.29 Q13 1 0.6032 0.1930 -0.0681 11.00000 0.05 0.29 Q14 1 0.5917 0.1893 0.1401 11.00000 0.05 0.29 Q15 1 0.5164 0.4807 0.0614 11.00000 0.05 0.29 Q16 1 0.5128 0.3016 -0.2353 11.00000 0.05 0.29 Q17 1 0.4647 0.2214 0.0137 11.00000 0.05 0.28 Q18 1 0.5281 0.3208 -0.1358 11.00000 0.05 0.28 Q19 1 0.4933 0.3051 0.0619 11.00000 0.05 0.28 Q20 1 0.2828 0.3416 0.2016 11.00000 0.05 0.28