TITL S93 in Pbca CELL 0.71073 17.4597 17.3538 28.3363 90.000 90.000 90.000 ZERR 8.00 0.0007 0.0007 0.0014 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H O SI UNIT 192 288 144 96 MERG 2 SHEL 7 0.84 DFIX 1.3 0.02 C11 C12 FMAP 2 PLAN 10 SIZE 0.10 0.20 0.25 ACTA BOND $H L.S. 20 TEMP -153.00 WGHT 0.080800 250.398499 FVAR 0.03210 SI1 4 0.053524 0.580801 0.072103 11.00000 0.02762 0.02451 = 0.03763 -0.00579 -0.00352 -0.00046 SI4 4 -0.148649 0.697786 0.175726 11.00000 0.02446 0.02803 = 0.02812 0.00046 -0.00386 -0.00142 SI2 4 0.136555 0.608395 0.168598 11.00000 0.02883 0.02663 = 0.03813 -0.00090 -0.00432 -0.00642 SI6 4 -0.088734 0.758400 0.010467 11.00000 0.02408 0.03871 = 0.04016 0.00469 -0.00036 0.00312 SI3 4 -0.004478 0.644955 0.233382 11.00000 0.02586 0.02686 = 0.03654 0.00811 -0.00648 -0.00285 SI10 4 0.049643 0.818797 0.241597 11.00000 0.02843 0.02895 = 0.04213 0.00254 -0.00279 -0.00322 SI9 4 0.175475 0.781939 0.166723 11.00000 0.02818 0.02498 = 0.03935 0.00190 -0.00308 -0.00014 SI7 4 0.080572 0.706081 -0.003372 11.00000 0.03323 0.02799 = 0.04143 0.00105 0.00184 -0.00273 SI11 4 -0.085895 0.870368 0.178013 11.00000 0.03214 0.02537 = 0.03850 -0.00105 -0.00148 0.00243 SI8 4 0.131681 0.838373 0.065310 11.00000 0.02789 0.03070 = 0.03421 0.00906 -0.00109 0.00246 SI12 4 -0.035692 0.897318 0.073338 11.00000 0.03125 0.03000 = 0.03991 0.01024 0.00369 0.00082 SI5 4 -0.119005 0.624389 0.077041 11.00000 0.02579 0.03942 = 0.02779 -0.00350 -0.00124 -0.00301 O1 3 0.113022 0.596187 0.114110 11.00000 0.03585 0.03137 = 0.03200 -0.00250 -0.00667 -0.00697 O12 3 0.127156 0.770243 0.026213 11.00000 0.02970 0.03015 = 0.04801 -0.00555 0.00048 -0.00343 O6 3 -0.128902 0.684531 0.034290 11.00000 0.02596 0.04145 = 0.05550 0.00738 0.00441 0.00556 O4 3 -0.157576 0.660689 0.124044 11.00000 0.01545 0.04559 = 0.03875 -0.00705 -0.00042 -0.00461 O14 3 0.125261 0.819026 0.207264 11.00000 0.02562 0.02506 = 0.08220 0.01978 0.00244 0.00482 O11 3 -0.007449 0.733994 -0.011055 11.00000 0.04108 0.04094 = 0.04326 -0.01463 0.00367 0.00632 O10 3 -0.123967 0.785199 0.169923 11.00000 0.01850 0.03440 = 0.05710 0.00746 -0.00103 0.00684 O13 3 0.136175 0.798730 0.116673 11.00000 0.04671 0.04566 = 0.02101 0.00496 0.00635 0.00653 O3 3 -0.083096 0.651199 0.203910 11.00000 0.03704 0.03115 = 0.06167 0.00307 -0.00639 0.00198 O8 3 0.178184 0.689593 0.173415 11.00000 0.04141 0.02050 = 0.04044 0.00686 -0.01086 0.00288 O5 3 -0.027849 0.617750 0.088000 11.00000 0.03395 0.04173 = 0.03323 0.00645 0.01177 0.01707 O7 3 0.081194 0.627179 0.026437 11.00000 0.04358 0.04603 = 0.03926 0.01631 0.00415 0.00582 O9 3 0.023004 0.729961 0.250206 11.00000 0.03387 0.03125 = 0.04992 -0.00010 0.00245 -0.00092 O15 3 -0.018921 0.864316 0.216882 11.00000 0.04966 0.02270 = 0.03700 0.00277 -0.01088 0.00643 O2 3 0.061902 0.605754 0.199366 11.00000 0.04796 0.02948 = 0.03671 0.00100 -0.00453 0.01057 O16 3 -0.048831 0.900198 0.129155 11.00000 0.05386 0.02310 = 0.03204 0.00060 0.00304 0.00810 O17 3 0.054744 0.895489 0.062769 11.00000 0.01935 0.04822 = 0.04248 0.00017 -0.00712 -0.00063 C7 1 -0.241040 0.686381 0.205465 11.00000 0.03622 0.02906 = 0.03904 -0.01881 0.01432 0.01092 AFIX 43 H7 2 -0.243077 0.700507 0.237831 11.00000 -1.20000 AFIX 0 O18 3 -0.075506 0.823442 0.050869 11.00000 0.04595 0.03930 = 0.05598 -0.00702 0.00759 0.00088 C2 1 0.083136 0.424187 0.083677 11.00000 0.04219 0.04770 = 0.05271 -0.01180 -0.02211 0.02011 AFIX 93 H2A 2 0.116002 0.437790 0.109064 11.00000 -1.20000 H2B 2 0.076628 0.371582 0.075311 11.00000 -1.20000 AFIX 0 C5 1 -0.021723 0.585461 0.285683 11.00000 0.02757 0.03488 = 0.06977 0.00988 0.00506 -0.00565 AFIX 43 H5 2 -0.034910 0.532932 0.280881 11.00000 -1.20000 AFIX 0 C13 1 0.128717 0.691552 -0.061112 11.00000 0.04806 0.03369 = 0.05676 -0.01607 0.00633 -0.00150 AFIX 43 H13 2 0.106942 0.656406 -0.083037 11.00000 -1.20000 AFIX 0 C24 1 -0.102810 1.043131 0.068683 11.00000 0.04189 0.03751 = 0.06968 0.01115 0.00000 0.00991 AFIX 93 H24A 2 -0.107186 1.039894 0.102042 11.00000 -1.20000 H24B 2 -0.120701 1.087630 0.052565 11.00000 -1.20000 AFIX 0 C17 1 0.271896 0.822231 0.167552 11.00000 0.02655 0.01475 = 0.07849 -0.00245 0.01118 -0.01808 AFIX 43 H17 2 0.277900 0.875090 0.159655 11.00000 -1.20000 AFIX 0 C1 1 0.047532 0.476872 0.060686 11.00000 0.02427 0.04132 = 0.04435 -0.01702 0.00962 -0.00247 AFIX 43 H1 2 0.015272 0.460673 0.035577 11.00000 -1.20000 AFIX 0 C8 1 -0.304251 0.660860 0.186735 11.00000 0.02395 0.05633 = 0.06749 0.00655 0.01634 0.01704 AFIX 93 H8A 2 -0.305238 0.645970 0.154479 11.00000 -1.20000 H8B 2 -0.349377 0.657134 0.205327 11.00000 -1.20000 AFIX 0 C3 1 0.203864 0.531909 0.187548 11.00000 0.07068 0.02723 = 0.04136 -0.00845 0.00086 0.00981 AFIX 43 H3 2 0.180851 0.484809 0.197080 11.00000 -1.20000 AFIX 0 C6 1 -0.017236 0.609782 0.328426 11.00000 0.06011 0.06301 = 0.05174 -0.01011 0.00409 0.00519 AFIX 93 H6A 2 -0.004187 0.661977 0.334551 11.00000 -1.20000 H6B 2 -0.026969 0.575567 0.353900 11.00000 -1.20000 AFIX 0 C21 1 -0.158350 0.940629 0.198730 11.00000 0.06328 0.03960 = 0.02919 -0.01175 0.00996 0.00538 AFIX 43 H21 2 -0.144228 0.992174 0.205926 11.00000 -1.20000 AFIX 0 C14 1 0.190951 0.727642 -0.072561 11.00000 0.07171 0.05593 = 0.05113 -0.00647 0.03849 -0.01972 AFIX 93 H14A 2 0.213537 0.763002 -0.051081 11.00000 -1.20000 H14B 2 0.214004 0.718750 -0.102437 11.00000 -1.20000 AFIX 0 C11 1 -0.156362 0.797896 -0.035913 11.00000 0.08470 0.10451 = 0.02592 0.01339 0.01185 -0.02472 AFIX 43 H11 2 -0.208964 0.803323 -0.028009 11.00000 -1.20000 AFIX 0 C23 1 -0.072142 0.986300 0.044937 11.00000 0.01922 0.06509 = 0.04602 0.01966 -0.00252 0.01046 AFIX 43 H23 2 -0.068381 0.990843 0.011608 11.00000 -1.20000 AFIX 0 C18 1 0.334423 0.782135 0.178543 11.00000 0.04603 0.05945 = 0.06508 -0.00668 0.01029 -0.02999 AFIX 93 H18A 2 0.330314 0.729158 0.186600 11.00000 -1.20000 H18B 2 0.383143 0.806507 0.178329 11.00000 -1.20000 AFIX 0 C16 1 0.215078 0.975760 0.057459 11.00000 0.02560 0.06727 = 0.05810 -0.00940 0.00442 -0.00765 AFIX 93 H16A 2 0.170412 1.001070 0.068696 11.00000 -1.20000 H16B 2 0.259621 1.004822 0.050114 11.00000 -1.20000 AFIX 0 C22 1 -0.229946 0.917590 0.203278 11.00000 0.00898 0.07116 = 0.07933 -0.03939 0.00911 0.00352 AFIX 93 H22A 2 -0.243438 0.865911 0.195985 11.00000 -1.20000 H22B 2 -0.268030 0.952671 0.213849 11.00000 -1.20000 AFIX 0 C20 1 0.039140 0.923333 0.314710 11.00000 0.05051 0.07722 = 0.04439 -0.00337 0.00423 -0.02176 AFIX 93 H20A 2 -0.000723 0.947801 0.297502 11.00000 -1.20000 H20B 2 0.054458 0.943199 0.344491 11.00000 -1.20000 AFIX 0 C15 1 0.215253 0.898517 0.051929 11.00000 0.04795 0.01729 = 0.05592 0.01228 0.00164 -0.01536 AFIX 43 H15 2 0.260500 0.874328 0.040648 11.00000 -1.20000 AFIX 0 C9 1 -0.162421 0.530430 0.061497 11.00000 0.03812 0.06223 = 0.03559 -0.00721 0.00748 -0.01234 AFIX 43 H9 2 -0.150402 0.506987 0.032119 11.00000 -1.20000 AFIX 0 C12 1 -0.134985 0.817414 -0.076896 11.00000 0.08406 0.11226 = 0.30279 -0.08998 -0.05120 -0.00290 AFIX 93 H12A 2 -0.082699 0.812556 -0.085684 11.00000 -1.20000 H12B 2 -0.171230 0.836920 -0.098863 11.00000 -1.20000 AFIX 0 C19 1 0.073207 0.861803 0.297262 11.00000 0.03505 0.01826 = 0.03950 -0.00556 -0.00650 -0.00025 AFIX 43 H19 2 0.112843 0.838743 0.315376 11.00000 -1.20000 AFIX 0 C10 1 -0.208454 0.496769 0.089938 11.00000 0.03901 0.03397 = 0.15745 0.01390 -0.03271 0.00692 AFIX 93 H10A 2 -0.220651 0.519979 0.119356 11.00000 -1.20000 H10B 2 -0.230439 0.448562 0.081639 11.00000 -1.20000 AFIX 0 C4 1 0.275072 0.533661 0.189525 11.00000 0.03547 0.03143 = 0.12026 0.01546 -0.00833 -0.00718 AFIX 93 H4A 2 0.301872 0.578972 0.180509 11.00000 -1.20000 H4B 2 0.302613 0.489687 0.200050 11.00000 -1.20000 HKLF 4 REM S93 in Pbca REM R1 = 0.1434 for 3039 Fo > 4sig(Fo) and 0.3015 for all 7552 data REM 487 parameters refined using 1 restraints END WGHT 0.0679 244.5761 REM Highest difference peak 0.976, deepest hole -0.726, 1-sigma level 0.158 Q1 1 -0.2085 0.8366 -0.0501 11.00000 0.05 0.98 Q2 1 -0.0133 0.7572 0.2897 11.00000 0.05 0.68 Q3 1 0.1689 0.8885 0.0816 11.00000 0.05 0.64 Q4 1 0.0563 0.5996 0.1320 11.00000 0.05 0.64 Q5 1 0.1447 0.9180 0.1053 11.00000 0.05 0.63 Q6 1 -0.0551 1.0199 0.1493 11.00000 0.05 0.62 Q7 1 0.0779 0.7438 0.0915 11.00000 0.05 0.61 Q8 1 0.1275 0.7473 0.0846 11.00000 0.05 0.58 Q9 1 0.0694 0.8602 0.1567 11.00000 0.05 0.56 Q10 1 0.0513 0.8538 0.3316 11.00000 0.05 0.54