TITL 07skc0009p-1 in P-1 CELL 0.71073 8.3059 10.8568 15.6687 71.627 77.606 81.799 ZERR 2.00 0.0004 0.0008 0.0011 0.003 0.004 0.004 LATT 1 SFAC C H N O UNIT 40 96 4 16 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 DFIX 0.84 0.02 O1WA H1WA O1WA H2WA O1WB H1WB O1WB H2WB O2W H21W O2W H22W DANG 1.35 0.02 H1WA H2WA H1WB H2WB H21W H22W HTAB O2 O1A HTAB N25 O3 HTAB N25 O4B HTAB O2W O1A EQIV_$1 -x+1, -y+1, -z HTAB O2 O1WB_$1 HTAB O2 O1WA_$1 HTAB N25 O2_$1 HTAB N25 O1WA_$1 EQIV_$2 -x+1, -y, -z HTAB O3 O1B_$2 HTAB N35 O1A_$2 HTAB O2W O1B_$2 EQIV_$3 -x+2, -y, -z HTAB N35 O4A_$3 EQIV_$4 x+1, y, z HTAB N35 O2W_$4 EQIV_$5 x-1, y, z HTAB O2W O4A_$5 EQIV_$6 -x+2, -y+1, -z MPLA C1 O1A O1B MPLA C4 O4A O4B FMAP 2 PLAN 10 SIZE 0.02 0.08 0.10 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.058400 4.970400 FVAR 0.69918 0.79868 MOLE 1 C1 1 0.514725 0.140045 -0.094591 11.00000 0.02288 0.02214 = 0.02606 -0.00763 -0.00734 -0.00299 C2 1 0.611919 0.241504 -0.083420 11.00000 0.02106 0.02065 = 0.03104 -0.01065 -0.00461 -0.00294 AFIX 13 H2 2 0.702394 0.263527 -0.138015 11.00000 -1.20000 AFIX 0 C3 1 0.692732 0.188643 0.001486 11.00000 0.02103 0.02342 = 0.03953 -0.01580 -0.00528 0.00116 AFIX 13 H3 2 0.761792 0.106206 -0.001398 11.00000 -1.20000 AFIX 0 C4 1 0.804494 0.288985 0.000846 11.00000 0.03004 0.02309 = 0.04157 -0.01308 -0.01669 0.00170 O1A 4 0.361023 0.163759 -0.086841 11.00000 0.02248 0.03469 = 0.04152 -0.01753 -0.01013 -0.00305 O1B 4 0.595502 0.039679 -0.110023 11.00000 0.02495 0.02231 = 0.03724 -0.01170 -0.00370 -0.00260 O2 4 0.512794 0.357760 -0.080447 11.00000 0.02267 0.02205 = 0.05271 -0.01038 -0.01229 -0.00151 AFIX 147 H2O 2 0.413031 0.345815 -0.075367 11.00000 -1.50000 AFIX 0 O3 4 0.574700 0.162864 0.083226 11.00000 0.03380 0.02375 = 0.03500 -0.01066 -0.00663 -0.00901 AFIX 147 H3O 2 0.530162 0.094728 0.090225 11.00000 -1.50000 AFIX 0 O4A 4 0.933670 0.301947 -0.060253 11.00000 0.02285 0.04442 = 0.07159 -0.03502 0.00236 -0.00981 O4B 4 0.760683 0.352708 0.056231 11.00000 0.05325 0.03967 = 0.05204 -0.02952 -0.00439 -0.01348 MOLE 2 C21 1 0.475954 0.177620 0.422019 11.00000 0.11767 0.04522 = 0.03411 -0.00488 0.00969 -0.01836 AFIX 137 H21A 2 0.354882 0.189683 0.432765 11.00000 -1.50000 H21B 2 0.514697 0.158214 0.480057 11.00000 -1.50000 H21C 2 0.512768 0.105158 0.395906 11.00000 -1.50000 AFIX 0 C22 1 0.547017 0.302223 0.355396 11.00000 0.07071 0.03306 = 0.03517 -0.01322 0.00325 -0.00712 C23 1 0.519840 0.327959 0.256875 11.00000 0.03770 0.02859 = 0.03667 -0.01134 0.00796 -0.00896 AFIX 23 H23A 2 0.589802 0.259580 0.233487 11.00000 -1.20000 H23B 2 0.567385 0.411442 0.220827 11.00000 -1.20000 AFIX 0 C24 1 0.348701 0.335321 0.230667 11.00000 0.03882 0.02068 = 0.05841 -0.01338 0.00971 -0.00808 C26 1 0.735293 0.286835 0.348635 11.00000 0.07967 0.05854 = 0.04456 -0.01419 -0.01962 -0.00269 AFIX 137 H26A 2 0.781450 0.212301 0.326074 11.00000 -1.50000 H26B 2 0.761982 0.272295 0.409197 11.00000 -1.50000 H26C 2 0.782804 0.366071 0.306314 11.00000 -1.50000 AFIX 0 C27 1 0.479383 0.416670 0.394290 11.00000 0.09931 0.04982 = 0.04931 -0.02482 0.00248 -0.00588 AFIX 137 H27A 2 0.517556 0.497909 0.349919 11.00000 -1.50000 H27B 2 0.519245 0.402990 0.451352 11.00000 -1.50000 H27C 2 0.358221 0.422087 0.406400 11.00000 -1.50000 AFIX 0 C28 1 0.220878 0.436252 0.259968 11.00000 0.04383 0.03857 = 0.09068 -0.03037 0.01923 -0.00514 AFIX 137 H28A 2 0.125932 0.447711 0.229556 11.00000 -1.50000 H28B 2 0.270269 0.519376 0.242831 11.00000 -1.50000 H28C 2 0.184096 0.406684 0.326389 11.00000 -1.50000 AFIX 0 C29 1 0.276768 0.203372 0.257494 11.00000 0.05269 0.03713 = 0.07339 -0.01760 0.01615 -0.02236 AFIX 137 H29A 2 0.242377 0.172588 0.324047 11.00000 -1.50000 H29B 2 0.360974 0.140366 0.237448 11.00000 -1.50000 H29C 2 0.180895 0.212677 0.228163 11.00000 -1.50000 AFIX 0 N25 3 0.386455 0.381073 0.127782 11.00000 0.02676 0.02441 = 0.05744 -0.01507 -0.00808 -0.00167 AFIX 137 H25A 2 0.463657 0.323829 0.106968 11.00000 -1.50000 H25B 2 0.426079 0.461097 0.108700 11.00000 -1.50000 H25C 2 0.292449 0.385949 0.105489 11.00000 -1.50000 AFIX 0 MOLE 3 C31 1 1.263429 -0.213937 0.362976 11.00000 0.03894 0.05955 = 0.03959 -0.01166 -0.01766 -0.00300 AFIX 137 H31A 2 1.306487 -0.133762 0.319467 11.00000 -1.50000 H31B 2 1.309326 -0.287982 0.339813 11.00000 -1.50000 H31C 2 1.295335 -0.227306 0.422143 11.00000 -1.50000 AFIX 0 C32 1 1.073532 -0.202564 0.374769 11.00000 0.03280 0.03018 = 0.02562 -0.00744 -0.00424 -0.00354 C33 1 1.039162 -0.177990 0.277135 11.00000 0.02587 0.02723 = 0.02929 -0.00991 -0.00993 -0.00002 AFIX 23 H33A 2 1.087436 -0.095382 0.239565 11.00000 -1.20000 H33B 2 1.106009 -0.247508 0.253718 11.00000 -1.20000 AFIX 0 C34 1 0.866795 -0.169345 0.253572 11.00000 0.02501 0.02604 = 0.03155 -0.00900 -0.00118 -0.00269 C36 1 1.009333 -0.328158 0.441652 11.00000 0.05855 0.03597 = 0.03546 -0.00267 -0.00970 -0.00842 AFIX 137 H36A 2 1.053660 -0.347782 0.498048 11.00000 -1.50000 H36B 2 1.044668 -0.399535 0.414321 11.00000 -1.50000 H36C 2 0.888262 -0.318163 0.455724 11.00000 -1.50000 AFIX 0 C37 1 1.007239 -0.088829 0.413499 11.00000 0.05986 0.03856 = 0.04465 -0.02126 -0.01555 -0.00349 AFIX 137 H37A 2 0.886278 -0.086003 0.428913 11.00000 -1.50000 H37B 2 1.040535 -0.007146 0.367792 11.00000 -1.50000 H37C 2 1.052354 -0.100337 0.468652 11.00000 -1.50000 AFIX 0 C38 1 0.790774 -0.299061 0.283957 11.00000 0.04426 0.04346 = 0.05045 -0.00214 -0.01473 -0.01787 AFIX 137 H38A 2 0.690891 -0.288703 0.257728 11.00000 -1.50000 H38B 2 0.761832 -0.328390 0.350827 11.00000 -1.50000 H38C 2 0.870587 -0.363720 0.262904 11.00000 -1.50000 AFIX 0 C39 1 0.742669 -0.064577 0.281350 11.00000 0.03216 0.06311 = 0.04377 -0.02129 -0.00359 0.01026 AFIX 137 H39A 2 0.644923 -0.054795 0.253428 11.00000 -1.50000 H39B 2 0.793662 0.018343 0.260394 11.00000 -1.50000 H39C 2 0.709748 -0.090033 0.348057 11.00000 -1.50000 AFIX 0 N35 3 0.898447 -0.127113 0.149834 11.00000 0.02359 0.03205 = 0.03273 -0.01307 -0.00929 -0.00159 AFIX 137 H35A 2 0.969498 -0.187739 0.129149 11.00000 -1.50000 H35B 2 0.943559 -0.049077 0.128246 11.00000 -1.50000 H35C 2 0.801264 -0.119196 0.129893 11.00000 -1.50000 AFIX 0 MOLE 4 PART 1 O1WA 4 0.821722 0.601390 0.004652 21.00000 0.03472 0.03484 = 0.11887 -0.03072 -0.02779 0.00195 PART 2 O1WB 4 0.799072 0.547188 0.121149 -21.00000 0.02596 0.01456 = 0.04878 -0.01432 0.00179 0.00246 MOLE 5 PART 0 O2W 4 0.095534 0.085715 0.087443 11.00000 0.02663 0.03254 = 0.04959 -0.00654 -0.00663 0.00066 AFIX 2 H21W 2 0.098800 0.152857 0.042412 11.00000 -1.50000 H22W 2 0.189356 0.046373 0.084320 11.00000 -1.50000 HKLF 4 REM 07skc0009p-1 in P-1 REM R1 = 0.1202 for 3285 Fo > 4sig(Fo) and 0.2055 for all 5901 data REM 301 parameters refined using 3 restraints END WGHT 0.0584 4.9690 REM Highest difference peak 1.759, deepest hole -0.311, 1-sigma level 0.081 Q1 1 0.0222 0.4165 0.1320 11.00000 0.05 1.76 Q2 1 0.8664 0.6248 -0.0609 11.00000 0.05 0.52 Q3 1 0.8186 0.5229 0.0284 11.00000 0.05 0.41 Q4 1 0.8813 0.6215 0.0448 11.00000 0.05 0.32 Q5 1 0.5023 0.0602 -0.1110 11.00000 0.05 0.32 Q6 1 0.9362 0.6141 -0.0098 11.00000 0.05 0.31 Q7 1 0.7983 0.4836 0.0849 11.00000 0.05 0.29 Q8 1 0.0452 0.0564 0.0285 11.00000 0.05 0.27 Q9 1 0.2990 0.0854 0.3112 11.00000 0.05 0.26 Q10 1 0.5877 -0.0191 -0.1120 11.00000 0.05 0.25