TITL 94SRC127 Pbca CELL 0.71069 13.2328 17.2161 35.1629 90.000 90.000 90.000 ZERR 8.00 0.0072 0.0010 0.0105 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 N P CL SE TI UNIT 280 528 16 16 16 16 8 MERG 2 OMIT -3.00 55.00 OMIT 4 2 2 OMIT 0 0 4 OMIT 10 0 2 OMIT 13 5 1 OMIT 1 2 1 SHEL 7 0.84 EADP C23 C9 FMAP 2 PLAN 5 TEMP -153 SIZE 0.20 0.10 0.07 ACTA BOND $H L.S. 10 WGHT 0.045600 FVAR 10.01169 TI1 7 -0.043774 0.022942 0.355643 11.00000 0.01448 0.00901 = 0.01646 -0.00004 0.00212 0.00023 SE1 6 0.109277 0.084339 0.394154 11.00000 0.01906 0.01814 = 0.01688 -0.00387 0.00074 0.00097 SE2 6 -0.082495 0.149519 0.315945 11.00000 0.01993 0.01290 = 0.01645 0.00209 0.00329 0.00199 CL1 5 -0.043861 -0.085373 0.395033 11.00000 0.02616 0.01389 = 0.02666 0.00704 0.00620 0.00387 CL2 5 -0.154473 -0.043464 0.315683 11.00000 0.01906 0.01471 = 0.02861 -0.00457 0.00120 -0.00215 P1 4 0.184320 0.031295 0.346107 11.00000 0.01154 0.01363 = 0.01593 -0.00144 0.00086 0.00083 P2 4 -0.175990 0.165252 0.365907 11.00000 0.01542 0.01072 = 0.01638 -0.00161 0.00089 0.00109 N1 3 0.084558 -0.003730 0.323960 11.00000 0.01052 0.01130 = 0.01468 0.00102 -0.00115 0.00123 N2 3 -0.142771 0.086122 0.389179 11.00000 0.01118 0.01196 = 0.01361 -0.00032 0.00255 0.00187 C1 1 0.255049 0.108944 0.318390 11.00000 0.01143 0.02199 = 0.02429 -0.00146 0.00287 -0.00497 C2 1 0.314623 0.161246 0.345319 11.00000 0.02809 0.02238 = 0.03721 0.00241 -0.00081 -0.01564 AFIX 33 H2A 2 0.366251 0.130473 0.358443 11.00000 -1.50000 H2B 2 0.268602 0.184093 0.364073 11.00000 -1.50000 H2C 2 0.347270 0.202759 0.330735 11.00000 -1.50000 AFIX 0 C3 1 0.324925 0.076261 0.287797 11.00000 0.01943 0.03135 = 0.03832 0.00139 0.00923 0.00245 AFIX 33 H3A 2 0.287122 0.040078 0.271656 11.00000 -1.50000 H3B 2 0.381305 0.048821 0.299883 11.00000 -1.50000 H3C 2 0.351221 0.118896 0.272206 11.00000 -1.50000 AFIX 0 C4 1 0.175110 0.160230 0.299640 11.00000 0.01999 0.01858 = 0.03396 0.00397 0.00209 -0.01164 AFIX 33 H4A 2 0.134417 0.128878 0.282129 11.00000 -1.50000 H4B 2 0.208352 0.202115 0.285508 11.00000 -1.50000 H4C 2 0.131274 0.182600 0.319252 11.00000 -1.50000 AFIX 0 C5 1 0.271848 -0.046767 0.363563 11.00000 0.01288 0.01838 = 0.02650 -0.00035 -0.00847 0.00200 C6 1 0.214739 -0.098381 0.391495 11.00000 0.02931 0.02303 = 0.02469 0.00897 -0.00365 0.01133 AFIX 33 H6A 2 0.156527 -0.121862 0.378663 11.00000 -1.50000 H6B 2 0.191246 -0.067020 0.413008 11.00000 -1.50000 H6C 2 0.259742 -0.139433 0.400766 11.00000 -1.50000 AFIX 0 C7 1 0.361199 -0.009582 0.385269 11.00000 0.02606 0.03345 = 0.03727 0.00034 -0.00141 0.00432 AFIX 33 H7A 2 0.404482 0.018511 0.367318 11.00000 -1.50000 H7B 2 0.400608 -0.050349 0.397855 11.00000 -1.50000 H7C 2 0.335145 0.026662 0.404393 11.00000 -1.50000 AFIX 0 C8 1 0.314414 -0.098901 0.331709 11.00000 0.00981 0.02535 = 0.03671 0.00208 0.00155 0.00607 AFIX 33 H8A 2 0.342660 -0.066313 0.311481 11.00000 -1.50000 H8B 2 0.260047 -0.131175 0.321294 11.00000 -1.50000 H8C 2 0.367587 -0.132351 0.342107 11.00000 -1.50000 AFIX 0 C9 1 0.097857 -0.053102 0.289490 11.00000 0.00166 0.01499 = 0.02458 0.00250 0.00385 0.00108 AFIX 13 H9 2 0.171846 -0.053961 0.283718 11.00000 -1.20000 AFIX 0 C10 1 0.066312 -0.136849 0.296902 11.00000 0.02353 0.01265 = 0.02194 -0.00214 -0.00290 0.00518 AFIX 23 H10A 2 0.108280 -0.158587 0.317638 11.00000 -1.20000 H10B 2 -0.005067 -0.137912 0.305320 11.00000 -1.20000 AFIX 0 C11 1 0.077961 -0.187205 0.261462 11.00000 0.03292 0.00968 = 0.02847 -0.00610 0.00433 0.00494 AFIX 23 H11A 2 0.150588 -0.192251 0.255173 11.00000 -1.20000 H11B 2 0.051257 -0.239823 0.266753 11.00000 -1.20000 AFIX 0 C12 1 0.022704 -0.153110 0.227911 11.00000 0.01958 0.01873 = 0.02725 -0.00731 -0.00118 -0.00056 AFIX 23 H12A 2 -0.050583 -0.150826 0.233458 11.00000 -1.20000 H12B 2 0.032683 -0.186581 0.205327 11.00000 -1.20000 AFIX 0 C13 1 0.062113 -0.071731 0.219636 11.00000 0.03033 0.01350 = 0.01278 -0.00403 -0.00083 -0.00239 AFIX 23 H13A 2 0.026504 -0.049989 0.197280 11.00000 -1.20000 H13B 2 0.135154 -0.074127 0.213657 11.00000 -1.20000 AFIX 0 C14 1 0.044979 -0.018784 0.254442 11.00000 0.03375 0.01108 = 0.01336 -0.00102 -0.00406 0.00049 AFIX 23 H14A 2 0.072181 0.033681 0.249146 11.00000 -1.20000 H14B 2 -0.028353 -0.013851 0.259470 11.00000 -1.20000 AFIX 0 C15 1 -0.314034 0.166833 0.350457 11.00000 0.02064 0.01662 = 0.02919 -0.00726 -0.00192 0.00602 C16 1 -0.385621 0.186283 0.383173 11.00000 0.02811 0.03367 = 0.04475 -0.01542 -0.00450 0.00621 AFIX 33 H16A 2 -0.370813 0.238597 0.392641 11.00000 -1.50000 H16B 2 -0.376372 0.148555 0.403750 11.00000 -1.50000 H16C 2 -0.455609 0.184176 0.374119 11.00000 -1.50000 AFIX 0 C17 1 -0.329253 0.226027 0.317861 11.00000 0.03286 0.03100 = 0.03304 0.00118 -0.01285 0.00534 AFIX 33 H17A 2 -0.276782 0.218433 0.298548 11.00000 -1.50000 H17B 2 -0.324688 0.278902 0.328040 11.00000 -1.50000 H17C 2 -0.395931 0.218248 0.306346 11.00000 -1.50000 AFIX 0 C18 1 -0.337872 0.086800 0.334283 11.00000 0.03073 0.02104 = 0.03265 -0.00744 -0.01351 -0.00148 AFIX 33 H18A 2 -0.322648 0.047036 0.353386 11.00000 -1.50000 H18B 2 -0.296674 0.077730 0.311553 11.00000 -1.50000 H18C 2 -0.409627 0.084156 0.327508 11.00000 -1.50000 AFIX 0 C19 1 -0.142719 0.258181 0.391866 11.00000 0.01584 0.01422 = 0.01846 -0.00535 -0.00271 0.00203 C20 1 -0.026944 0.260385 0.395429 11.00000 0.03376 0.00900 = 0.04235 -0.00831 -0.00190 -0.00306 AFIX 33 H20A 2 -0.004426 0.218150 0.412082 11.00000 -1.50000 H20B 2 -0.006133 0.310333 0.406263 11.00000 -1.50000 H20C 2 0.003516 0.254079 0.370214 11.00000 -1.50000 AFIX 0 C21 1 -0.186018 0.265178 0.431672 11.00000 0.03629 0.02057 = 0.02753 -0.00928 -0.00541 -0.00631 AFIX 33 H21A 2 -0.259363 0.257517 0.430766 11.00000 -1.50000 H21B 2 -0.171127 0.316915 0.441855 11.00000 -1.50000 H21C 2 -0.155531 0.225623 0.448105 11.00000 -1.50000 AFIX 0 C22 1 -0.173671 0.327938 0.367844 11.00000 0.01306 0.01706 = 0.04416 -0.00287 0.00876 0.00216 AFIX 33 H22A 2 -0.247349 0.333567 0.368443 11.00000 -1.50000 H22B 2 -0.151381 0.320086 0.341545 11.00000 -1.50000 H22C 2 -0.142182 0.375009 0.378100 11.00000 -1.50000 AFIX 0 C23 1 -0.186088 0.071956 0.428030 11.00000 0.00166 0.01499 = 0.02458 0.00250 0.00385 0.00108 AFIX 13 H23 2 -0.228781 0.118004 0.434537 11.00000 -1.20000 AFIX 0 C24 1 -0.254886 0.000387 0.429293 11.00000 0.01892 0.01859 = 0.02625 0.00017 0.00780 -0.00596 AFIX 23 H24A 2 -0.311398 0.007351 0.411161 11.00000 -1.20000 H24B 2 -0.216047 -0.046046 0.421406 11.00000 -1.20000 AFIX 0 C25 1 -0.297064 -0.012228 0.469126 11.00000 0.03829 0.01770 = 0.03716 -0.00437 0.02224 -0.00298 AFIX 23 H25A 2 -0.343551 0.030936 0.475451 11.00000 -1.20000 H25B 2 -0.336552 -0.061064 0.469516 11.00000 -1.20000 AFIX 0 C26 1 -0.214609 -0.016600 0.499142 11.00000 0.05342 0.02862 = 0.02492 0.00823 0.01928 0.00011 AFIX 23 H26A 2 -0.173299 -0.063757 0.494907 11.00000 -1.20000 H26B 2 -0.245867 -0.020631 0.524645 11.00000 -1.20000 AFIX 0 C27 1 -0.147220 0.054503 0.497713 11.00000 0.04324 0.02695 = 0.02096 0.00557 0.00521 0.00586 AFIX 23 H27A 2 -0.186844 0.100910 0.505067 11.00000 -1.20000 H27B 2 -0.091410 0.048409 0.516224 11.00000 -1.20000 AFIX 0 C28 1 -0.103485 0.066429 0.458187 11.00000 0.03696 0.01709 = 0.01853 0.00195 0.00135 -0.00023 AFIX 23 H28A 2 -0.058021 0.022552 0.451986 11.00000 -1.20000 H28B 2 -0.062824 0.114695 0.457897 11.00000 -1.20000 AFIX 66 C50 1 -0.455977 0.152784 0.500995 11.00000 0.06672 0.02329 = 0.03258 -0.00059 0.02266 0.00563 AFIX 43 H50 2 -0.422641 0.117042 0.517314 11.00000 -1.20000 AFIX 65 C51 1 -0.534779 0.127730 0.477914 11.00000 0.05661 0.03664 = 0.04622 0.00114 0.02271 -0.00348 AFIX 43 H51 2 -0.555301 0.074863 0.478458 11.00000 -1.20000 AFIX 65 C52 1 -0.583553 0.180027 0.454038 11.00000 0.01870 0.06180 = 0.04873 -0.01175 0.00837 -0.00703 AFIX 43 H52 2 -0.637410 0.162903 0.438263 11.00000 -1.20000 AFIX 65 C53 1 -0.553527 0.257379 0.453242 11.00000 0.05228 0.03978 = 0.04403 0.00535 0.01232 0.00157 AFIX 43 H53 2 -0.586863 0.293122 0.436923 11.00000 -1.20000 AFIX 65 C54 1 -0.474726 0.282435 0.476323 11.00000 0.03978 0.02105 = 0.03745 0.00283 0.00643 -0.00286 AFIX 43 H54 2 -0.454205 0.335302 0.475779 11.00000 -1.20000 AFIX 65 C55 1 -0.425950 0.230138 0.500199 11.00000 0.04557 0.02984 = 0.02729 -0.00138 0.01136 0.00429 AFIX 0 C56 1 -0.338350 0.256885 0.524003 11.00000 0.05286 0.06107 = 0.03506 -0.00573 0.00741 0.01495 AFIX 33 H56A 2 -0.283301 0.274049 0.507361 11.00000 -1.50000 H56B 2 -0.314782 0.213893 0.539972 11.00000 -1.50000 H56C 2 -0.359814 0.300163 0.540205 11.00000 -1.50000 HKLF 3 REM 94SRC127 Pbca REM R1 = 0.0433 for 4334 Fo > 4sig(Fo) and 0.0763 for all 6436 data REM 379 parameters refined using 0 restraints END WGHT 0.0499 0.0000 REM Highest difference peak 0.852, deepest hole -0.440, 1-sigma level 0.105 Q1 1 -0.0656 0.1483 0.3379 11.00000 0.05 0.58 Q2 1 0.1082 0.0753 0.4191 11.00000 0.05 0.57 Q3 1 -0.2172 0.3337 0.3695 11.00000 0.05 0.54 Q4 1 0.1338 -0.0554 0.2886 11.00000 0.05 0.54 Q5 1 -0.0857 0.1486 0.2912 11.00000 0.05 0.53