TITL 2005slh0404 in P2(1)/n CELL 0.71073 12.1056 17.5149 15.3373 90.000 99.041 90.000 ZERR 4.00 0.0006 0.0011 0.0012 0.000 0.006 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O P S CD UNIT 112 128 8 16 8 16 4 MERG 2 OMIT -3.00 55.00 OMIT 0 2 2 OMIT 1 2 1 FMAP 2 PLAN 5 SIZE 0.08 0.24 0.28 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.023700 2.591800 EXTI 0.000991 FVAR 0.26614 C1 1 -0.260664 0.845218 0.759054 11.00000 0.01504 0.03997 = 0.03283 0.01310 -0.00373 0.00279 AFIX 137 H1A 2 -0.252555 0.899397 0.774715 11.00000 -1.50000 H1B 2 -0.335873 0.827893 0.765678 11.00000 -1.50000 H1C 2 -0.249316 0.838184 0.697692 11.00000 -1.50000 AFIX 0 C2 1 0.011186 0.747427 0.893971 11.00000 0.01789 0.01553 = 0.01668 0.00078 0.00092 -0.00085 C3 1 0.105528 0.707989 0.878053 11.00000 0.02368 0.02344 = 0.01849 0.00267 0.00707 0.00251 AFIX 43 H3 2 0.138786 0.720756 0.827845 11.00000 -1.20000 AFIX 0 C4 1 0.152241 0.650177 0.934190 11.00000 0.02660 0.02469 = 0.02173 0.00277 0.00731 0.00959 AFIX 43 H4 2 0.217470 0.624232 0.922952 11.00000 -1.20000 AFIX 0 C5 1 0.102720 0.630755 1.006724 11.00000 0.02504 0.01834 = 0.01818 0.00166 -0.00115 0.00102 C6 1 0.008860 0.670368 1.024468 11.00000 0.02359 0.02945 = 0.02247 0.00815 0.00912 0.00211 AFIX 43 H6 2 -0.024707 0.657323 1.074435 11.00000 -1.20000 AFIX 0 C7 1 -0.034982 0.728600 0.969076 11.00000 0.01687 0.02655 = 0.02276 0.00480 0.00559 0.00441 AFIX 43 H7 2 -0.097702 0.756398 0.982243 11.00000 -1.20000 AFIX 0 C8 1 0.242379 0.537299 1.057618 11.00000 0.04449 0.03217 = 0.02213 0.00559 0.00546 0.02121 AFIX 137 H8A 2 0.233293 0.509275 1.001642 11.00000 -1.50000 H8B 2 0.262057 0.501522 1.106730 11.00000 -1.50000 H8C 2 0.302020 0.575262 1.058529 11.00000 -1.50000 AFIX 0 C9 1 0.396101 0.753334 0.717783 11.00000 0.03016 0.01708 = 0.03796 -0.00357 -0.00162 -0.00072 AFIX 137 H9A 2 0.376743 0.729861 0.771387 11.00000 -1.50000 H9B 2 0.445157 0.718921 0.691061 11.00000 -1.50000 H9C 2 0.327693 0.762735 0.675770 11.00000 -1.50000 AFIX 0 C10 1 0.489379 0.967522 0.789261 11.00000 0.01409 0.01571 = 0.01974 -0.00096 0.00364 0.00133 C11 1 0.537471 0.985073 0.874930 11.00000 0.02011 0.02222 = 0.01798 0.00328 0.00106 -0.00033 AFIX 43 H11 2 0.514062 0.958343 0.922740 11.00000 -1.20000 AFIX 0 C12 1 0.619649 1.041284 0.892276 11.00000 0.02303 0.02332 = 0.01676 -0.00031 -0.00107 -0.00418 AFIX 43 H12 2 0.652189 1.052646 0.951311 11.00000 -1.20000 AFIX 0 C13 1 0.653241 1.080347 0.822351 11.00000 0.01757 0.02040 = 0.02569 -0.00189 0.00442 -0.00338 C14 1 0.604280 1.063977 0.735501 11.00000 0.02404 0.02694 = 0.01841 0.00100 0.00611 -0.00622 AFIX 43 H14 2 0.626648 1.091400 0.687759 11.00000 -1.20000 AFIX 0 C15 1 0.523546 1.008002 0.719321 11.00000 0.02110 0.02455 = 0.01722 -0.00204 0.00268 -0.00048 AFIX 43 H15 2 0.490828 0.996792 0.660287 11.00000 -1.20000 AFIX 0 C16 1 0.779997 1.159134 0.918021 11.00000 0.05525 0.05878 = 0.03048 -0.00458 -0.00048 -0.04140 AFIX 137 H16A 2 0.720374 1.177340 0.949234 11.00000 -1.50000 H16B 2 0.834200 1.200245 0.915071 11.00000 -1.50000 H16C 2 0.817720 1.115451 0.949712 11.00000 -1.50000 AFIX 0 C17 1 0.286037 1.093377 0.815056 11.00000 0.02108 0.01596 = 0.01949 -0.00168 0.00525 -0.00006 AFIX 43 H17 2 0.294406 1.085447 0.755167 11.00000 -1.20000 AFIX 0 C18 1 0.355138 1.145887 0.864556 11.00000 0.02053 0.01466 = 0.02669 -0.00146 0.00553 -0.00138 AFIX 43 H18 2 0.410261 1.172531 0.838764 11.00000 -1.20000 AFIX 0 C19 1 0.343686 1.159455 0.951714 11.00000 0.01645 0.01312 = 0.02436 -0.00258 -0.00095 0.00257 C20 1 0.261010 1.118406 0.985476 11.00000 0.02463 0.01824 = 0.01804 -0.00366 0.00214 0.00065 AFIX 43 H20 2 0.249500 1.126139 1.044696 11.00000 -1.20000 AFIX 0 C21 1 0.196259 1.066671 0.932511 11.00000 0.02224 0.01855 = 0.01999 -0.00051 0.00484 -0.00453 AFIX 43 H21 2 0.140693 1.039092 0.956742 11.00000 -1.20000 AFIX 0 C22 1 0.413640 1.218056 1.007265 11.00000 0.01975 0.01996 = 0.02913 -0.00553 -0.00277 -0.00109 C23 1 -0.058564 1.077981 0.712869 11.00000 0.02011 0.01627 = 0.02114 0.00063 0.00392 -0.00124 AFIX 43 H23 2 -0.074608 1.067276 0.770299 11.00000 -1.20000 AFIX 0 C24 1 -0.117033 1.136290 0.664636 11.00000 0.01724 0.01490 = 0.02759 -0.00088 0.00389 0.00081 AFIX 43 H24 2 -0.171543 1.164796 0.689044 11.00000 -1.20000 AFIX 0 C25 1 -0.095274 1.152519 0.580819 11.00000 0.01639 0.01443 = 0.02675 0.00260 -0.00213 -0.00130 C26 1 -0.014227 1.109310 0.548468 11.00000 0.03088 0.02810 = 0.01907 0.00779 0.00476 0.00785 AFIX 43 H26 2 0.003219 1.118653 0.491152 11.00000 -1.20000 AFIX 0 C27 1 0.040594 1.052469 0.601164 11.00000 0.02755 0.02511 = 0.02050 0.00301 0.00708 0.00871 AFIX 43 H27 2 0.096186 1.023555 0.578586 11.00000 -1.20000 AFIX 0 C28 1 -0.158559 1.214451 0.525389 11.00000 0.01950 0.01817 = 0.03035 0.00779 -0.00384 0.00056 N1 3 0.207923 1.053351 0.848245 11.00000 0.01731 0.01502 = 0.01849 -0.00107 0.00111 -0.00089 N2 3 0.019625 1.036063 0.681956 11.00000 0.01671 0.01554 = 0.01837 0.00239 0.00060 0.00076 O1 4 -0.178354 0.801194 0.816747 11.00000 0.01266 0.02204 = 0.02183 0.00450 0.00100 -0.00153 O3 4 0.453372 0.825062 0.740169 11.00000 0.01612 0.01633 = 0.02552 -0.00261 0.00174 0.00244 O4 4 0.732900 1.136339 0.830612 11.00000 0.02947 0.03178 = 0.02358 -0.00194 0.00409 -0.01661 O9 4 0.139817 0.575033 1.066312 11.00000 0.03207 0.02600 = 0.02265 0.00914 0.00472 0.00928 P1 5 -0.048966 0.823529 0.823618 11.00000 0.01264 0.01424 = 0.01633 0.00210 0.00243 -0.00087 P2 5 0.381208 0.896290 0.766251 11.00000 0.01241 0.01594 = 0.01640 -0.00001 0.00113 0.00115 S1 6 -0.021241 0.924896 0.884832 11.00000 0.01937 0.01641 = 0.01964 -0.00119 0.00675 -0.00204 S2 6 0.002401 0.822102 0.706355 11.00000 0.02042 0.01721 = 0.01630 0.00049 0.00431 -0.00089 S3 6 0.308251 0.870475 0.869650 11.00000 0.01680 0.02444 = 0.01683 0.00393 0.00253 -0.00067 S4 6 0.271568 0.928007 0.660193 11.00000 0.01437 0.02176 = 0.01475 0.00092 0.00091 0.00204 CD1 7 0.125215 0.944268 0.773089 11.00000 0.01273 0.01328 = 0.01558 0.00073 0.00235 -0.00019 H22A 2 0.476278 1.235286 0.976711 11.00000 0.04059 H22B 2 0.444913 1.197079 1.062274 11.00000 0.04162 H28A 2 -0.192631 1.192575 0.471207 11.00000 0.03678 H28B 2 -0.224802 1.230905 0.555124 11.00000 0.03816 HKLF 4 REM 2005slh0404 in P2(1)/n REM R1 = 0.0281 for 6282 Fo > 4sig(Fo) and 0.0375 for all 7340 data REM 391 parameters refined using 0 restraints END WGHT 0.0224 2.7230 REM Highest difference peak 0.640, deepest hole -0.705, 1-sigma level 0.081 Q1 1 0.6207 0.9464 0.6815 11.00000 0.05 0.64 Q2 1 0.4599 0.9322 0.7826 11.00000 0.05 0.51 Q3 1 0.3749 0.6628 0.7248 11.00000 0.05 0.44 Q4 1 -0.1277 0.8962 0.7830 11.00000 0.05 0.42 Q5 1 0.2906 0.8221 0.7290 11.00000 0.05 0.41