TITL 92SRC109 in P-1 CELL 0.71069 7.3508 13.5234 17.7413 68.879 79.671 82.341 ZERR 4.00 0.0037 0.0032 0.0043 0.020 0.011 0.018 LATT 1 SFAC C H N O CL UNIT 60 72 4 16 8 MERG 2 OMIT -3.00 55.00 FMAP 2 2 53 PLAN 20 ACTA BOND $H L.S. 20 WGHT 0.000100 FVAR 1.61238 CL1 5 0.201926 -0.117804 0.763435 11.00000 0.07627 0.05025 = 0.09072 -0.03353 -0.01804 0.01499 CL2 5 0.300349 0.104677 0.765316 11.00000 0.04205 0.06619 = 0.07103 -0.03347 -0.00823 -0.00040 O1 4 -0.245603 0.073361 0.724017 11.00000 0.05683 0.04292 = 0.06678 -0.02501 -0.02242 -0.00148 O2 4 -0.135373 0.113735 0.938038 11.00000 0.06488 0.06414 = 0.03234 -0.01729 -0.00880 0.00465 O3 4 -0.061835 0.465826 0.917684 11.00000 0.07959 0.07091 = 0.09798 -0.05930 -0.01437 -0.00597 O4 4 0.021215 0.360343 0.680089 11.00000 0.08438 0.03770 = 0.05060 -0.01722 0.00188 -0.01240 N1 3 -0.229597 0.153093 0.754852 11.00000 0.04665 0.04347 = 0.06125 -0.02772 -0.00858 0.00428 AFIX 43 H1 2 -0.321243 0.198064 0.759821 11.00000 -1.20000 AFIX 0 C1 1 -0.162660 -0.030337 0.765839 11.00000 0.05941 0.04142 = 0.04790 -0.01256 -0.01188 -0.00613 C2 1 0.037468 -0.013324 0.763802 11.00000 0.05893 0.04908 = 0.03744 -0.02162 -0.01122 0.00330 C3 1 0.079484 0.076035 0.769383 11.00000 0.03843 0.04079 = 0.03490 -0.02079 -0.00144 -0.00820 C4 1 -0.071783 0.156259 0.775471 11.00000 0.03369 0.04612 = 0.03216 -0.01844 0.00491 -0.01009 C5 1 -0.057828 0.238557 0.810590 11.00000 0.04379 0.03959 = 0.04117 -0.01828 -0.00360 0.00132 C6 1 -0.096934 0.216370 0.893995 11.00000 0.04604 0.04210 = 0.04427 -0.00964 -0.00180 -0.00398 C7 1 -0.093113 0.293693 0.928510 11.00000 0.05470 0.06143 = 0.04126 -0.02770 -0.00353 0.00239 AFIX 43 H7 2 -0.115053 0.276619 0.984872 11.00000 -1.20000 AFIX 0 C8 1 -0.056820 0.394651 0.878633 11.00000 0.04418 0.06068 = 0.06385 -0.03884 -0.01125 0.00325 C9 1 -0.015293 0.420638 0.794934 11.00000 0.05642 0.04305 = 0.04833 -0.01999 -0.00604 -0.00585 AFIX 43 H9 2 0.014477 0.488975 0.761653 11.00000 -1.20000 AFIX 0 C10 1 -0.018974 0.342428 0.761545 11.00000 0.04413 0.04702 = 0.04688 -0.02478 -0.00712 0.00336 C11 1 -0.260293 -0.073054 0.853891 11.00000 0.06860 0.07948 = 0.06211 -0.01377 -0.00471 -0.03105 AFIX 137 H11A 2 -0.245731 -0.026620 0.882167 11.00000 -1.50000 H11B 2 -0.206495 -0.142922 0.881005 11.00000 -1.50000 H11C 2 -0.389830 -0.076386 0.853675 11.00000 -1.50000 AFIX 0 C12 1 -0.191467 -0.097067 0.715896 11.00000 0.08462 0.06617 = 0.08484 -0.04991 -0.01380 -0.01458 AFIX 137 H12A 2 -0.321512 -0.095915 0.714110 11.00000 -1.50000 H12B 2 -0.143303 -0.169000 0.740836 11.00000 -1.50000 H12C 2 -0.127668 -0.068174 0.661391 11.00000 -1.50000 AFIX 0 C13 1 -0.195214 0.085031 1.024180 11.00000 0.10686 0.09452 = 0.03149 -0.02294 0.00664 -0.01200 AFIX 137 H13A 2 -0.098701 0.095458 1.049947 11.00000 -1.50000 H13B 2 -0.222367 0.011695 1.046498 11.00000 -1.50000 H13C 2 -0.304631 0.128725 1.033757 11.00000 -1.50000 AFIX 0 C14 1 -0.027539 0.572959 0.870131 11.00000 0.07401 0.06925 = 0.11386 -0.05830 -0.01800 -0.00647 AFIX 137 H14A 2 0.091938 0.575177 0.837359 11.00000 -1.50000 H14B 2 -0.029956 0.612696 0.905579 11.00000 -1.50000 H14C 2 -0.121401 0.603465 0.835290 11.00000 -1.50000 AFIX 0 C15 1 0.052885 0.465086 0.625582 11.00000 0.09039 0.05147 = 0.05601 -0.01557 -0.00475 -0.00685 AFIX 137 H15A 2 -0.051838 0.512572 0.633787 11.00000 -1.50000 H15B 2 0.069868 0.466219 0.570356 11.00000 -1.50000 H15C 2 0.162041 0.487288 0.635745 11.00000 -1.50000 AFIX 0 CL1A 5 0.406381 0.856175 0.446663 11.00000 0.10982 0.08526 = 0.05743 -0.00650 -0.03296 0.01215 CL2A 5 0.230684 0.708879 0.623680 11.00000 0.05858 0.07066 = 0.08176 -0.01300 -0.02078 -0.00068 O1A 4 0.796654 0.794462 0.587288 11.00000 0.07272 0.06887 = 0.03681 -0.01795 -0.00174 -0.02862 O2A 4 0.565024 0.485712 0.634744 11.00000 0.08363 0.05003 = 0.03445 -0.01697 -0.00640 0.00056 O3A 4 0.421519 0.298243 0.925904 11.00000 0.07192 0.04965 = 0.04767 -0.01320 -0.01043 -0.01086 O4A 4 0.500957 0.668604 0.816721 11.00000 0.08319 0.04617 = 0.04418 -0.02463 -0.00495 0.00152 N1A 3 0.747508 0.700331 0.650987 11.00000 0.06160 0.05497 = 0.04105 -0.01418 -0.00786 -0.00343 AFIX 43 H1A 2 0.824071 0.663992 0.684069 11.00000 -1.20000 AFIX 0 C1A 1 0.737222 0.809219 0.509917 11.00000 0.06973 0.05343 = 0.04017 -0.01936 -0.00044 -0.01551 C2A 1 0.534199 0.795694 0.526418 11.00000 0.08324 0.04507 = 0.04319 -0.02173 -0.01608 0.01351 C3A 1 0.461636 0.729890 0.598410 11.00000 0.06233 0.04148 = 0.04730 -0.01946 -0.00936 -0.00021 C4A 1 0.586294 0.670226 0.658428 11.00000 0.04191 0.04013 = 0.04056 -0.01735 -0.00691 -0.00168 C5A 1 0.535098 0.573876 0.727710 11.00000 0.04662 0.04458 = 0.04068 -0.01881 -0.01160 -0.00246 C6A 1 0.528534 0.478752 0.714585 11.00000 0.04369 0.06330 = 0.03178 -0.02356 -0.00343 -0.00460 C7A 1 0.491399 0.383145 0.779291 11.00000 0.05424 0.04118 = 0.04928 -0.01048 -0.01925 -0.00418 AFIX 43 H7A 2 0.487626 0.320254 0.769725 11.00000 -1.20000 AFIX 0 C8A 1 0.461209 0.386033 0.856360 11.00000 0.04731 0.04957 = 0.03413 -0.00703 -0.01070 -0.00498 C9A 1 0.460939 0.479480 0.871896 11.00000 0.06508 0.04295 = 0.02934 -0.01248 -0.00691 -0.00545 AFIX 43 H9A 2 0.434742 0.479598 0.925132 11.00000 -1.20000 AFIX 0 C10A 1 0.499373 0.571057 0.808504 11.00000 0.04722 0.04396 = 0.05770 -0.02556 -0.01240 0.00542 C11A 1 0.846461 0.729115 0.472779 11.00000 0.08160 0.09800 = 0.08367 -0.05128 -0.00149 0.00977 AFIX 137 H11D 2 0.807234 0.659213 0.504000 11.00000 -1.50000 H11E 2 0.976473 0.729917 0.473608 11.00000 -1.50000 H11F 2 0.824154 0.747999 0.417449 11.00000 -1.50000 AFIX 0 C12A 1 0.787922 0.922953 0.457675 11.00000 0.12999 0.06523 = 0.06314 -0.01159 0.01436 -0.03160 AFIX 137 H12D 2 0.760110 0.939576 0.403409 11.00000 -1.50000 H12E 2 0.917867 0.928113 0.455541 11.00000 -1.50000 H12F 2 0.717438 0.972165 0.481465 11.00000 -1.50000 AFIX 0 C13A 1 0.574653 0.392162 0.613995 11.00000 0.09779 0.05658 = 0.05163 -0.03302 -0.01195 0.00516 AFIX 137 H13D 2 0.674769 0.343820 0.636895 11.00000 -1.50000 H13E 2 0.595572 0.411154 0.555691 11.00000 -1.50000 H13F 2 0.460083 0.358687 0.635466 11.00000 -1.50000 AFIX 0 C14A 1 0.397850 0.203432 0.914048 11.00000 0.06312 0.04302 = 0.05945 -0.01411 0.00261 -0.01917 AFIX 137 H14D 2 0.310962 0.217605 0.876292 11.00000 -1.50000 H14E 2 0.351635 0.152018 0.965272 11.00000 -1.50000 H14F 2 0.514826 0.176077 0.892501 11.00000 -1.50000 AFIX 0 C15A 1 0.473580 0.670583 0.896887 11.00000 0.08481 0.06672 = 0.05560 -0.03464 0.00420 -0.01390 AFIX 137 H15D 2 0.350751 0.651170 0.922627 11.00000 -1.50000 H15E 2 0.488478 0.740842 0.895190 11.00000 -1.50000 H15F 2 0.562868 0.621084 0.927436 11.00000 -1.50000 HKLF 3 REM 92SRC109 in P-1 REM R1 = 0.0354 for 765 Fo > 4sig(Fo) and 0.2029 for all 6130 data REM 407 parameters refined using 0 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 0.182, deepest hole -0.243, 1-sigma level 0.050 Q1 1 -0.1220 -0.1801 0.8634 11.00000 0.05 0.18 Q2 1 0.6950 0.4160 0.5423 11.00000 0.05 0.17 Q3 1 0.7919 0.6336 0.5731 11.00000 0.05 0.17 Q4 1 0.8190 0.6152 0.5269 11.00000 0.05 0.17 Q5 1 0.7361 0.5412 0.5167 11.00000 0.05 0.16 Q6 1 -0.3071 -0.1745 0.9454 11.00000 0.05 0.16 Q7 1 0.6235 0.4410 0.4633 11.00000 0.05 0.15 Q8 1 0.5799 0.5029 0.5963 11.00000 0.05 0.15 Q9 1 0.5996 0.4650 0.4467 11.00000 0.05 0.14 Q10 1 0.1579 0.4037 0.5629 11.00000 0.05 0.14 Q11 1 0.6407 0.4903 0.5275 11.00000 0.05 0.14 Q12 1 0.1753 0.4821 0.5586 11.00000 0.05 0.13 Q13 1 0.1555 -0.1447 0.8593 11.00000 0.05 0.13 Q14 1 0.2980 0.5914 0.5538 11.00000 0.05 0.13 Q15 1 0.7910 0.7799 0.4031 11.00000 0.05 0.13 Q16 1 0.6185 0.5961 0.5454 11.00000 0.05 0.13 Q17 1 0.3179 0.6725 0.5770 11.00000 0.05 0.13 Q18 1 0.8947 0.5731 0.4940 11.00000 0.05 0.13 Q19 1 0.3117 0.4660 0.5612 11.00000 0.05 0.13 Q20 1 0.5592 0.3762 0.4806 11.00000 0.05 0.13