TITL 01ESP301 in P2(1)2(1)2(1) CELL 0.71073 10.9877 11.9703 22.4663 90.000 90.000 90.000 ZERR 4.00 0.0007 0.0008 0.0018 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 O S UNIT 112 128 8 44 4 MERG 2 ISOR 0.01 $C $O SHEL 7 0.84 FMAP 2 PLAN 15 SIZE 0.07 0.07 0.60 ACTA L.S. 4 TEMP -153.00 WGHT 0.042100 FVAR 0.06495 C1 1 0.869165 0.516079 0.150404 11.00000 0.01222 0.03338 = 0.03330 -0.00203 0.00595 0.00835 C2 1 0.858936 0.500455 0.210521 11.00000 0.03773 0.03180 = 0.05044 -0.00427 0.00037 0.00387 AFIX 43 H2 2 0.829637 0.558599 0.235481 11.00000 -1.20000 AFIX 0 C3 1 0.892415 0.397400 0.234396 11.00000 0.03698 0.04760 = 0.05357 0.00081 0.00442 -0.01063 AFIX 43 H3 2 0.881460 0.384194 0.275746 11.00000 -1.20000 AFIX 0 C4 1 0.941148 0.314196 0.199159 11.00000 0.04248 0.04374 = 0.04718 0.00792 -0.00048 0.00431 AFIX 43 H4 2 0.969067 0.246165 0.216122 11.00000 -1.20000 AFIX 0 C5 1 0.948124 0.332350 0.139268 11.00000 0.05271 0.04834 = 0.06224 -0.01401 0.01119 0.01493 AFIX 43 H5 2 0.976642 0.274527 0.113884 11.00000 -1.20000 AFIX 0 C6 1 0.913405 0.436191 0.114588 11.00000 0.04089 0.03669 = 0.03606 -0.00205 -0.00134 0.00549 AFIX 43 H6 2 0.921330 0.449250 0.073060 11.00000 -1.20000 AFIX 0 C7 1 0.838269 0.628400 0.123610 11.00000 0.03836 0.02407 = 0.03489 -0.00466 0.00010 0.01369 C8 1 0.769982 0.629273 0.061924 11.00000 0.02983 0.03070 = 0.03568 0.00117 0.00095 0.00219 AFIX 13 H8 2 0.827943 0.608986 0.029353 11.00000 -1.20000 AFIX 0 C9 1 0.724332 0.751579 0.053012 11.00000 0.03146 0.03333 = 0.03745 0.01193 0.01610 -0.00276 AFIX 23 H9A 2 0.758936 0.783849 0.016137 11.00000 -1.20000 H9B 2 0.634444 0.753428 0.050150 11.00000 -1.20000 AFIX 0 C10 1 0.766765 0.816046 0.106531 11.00000 0.02242 0.02997 = 0.04309 0.00970 0.00363 -0.00458 C11 1 0.945354 0.706445 0.110881 11.00000 0.02471 0.02117 = 0.04540 0.00725 0.00165 -0.00527 C12 1 0.667263 0.550938 0.062281 11.00000 0.05290 0.03627 = 0.03472 -0.00194 -0.00111 0.00404 C13 1 0.970038 0.887264 0.065130 11.00000 0.04242 0.02153 = 0.06245 -0.00549 0.00545 0.00139 AFIX 33 H13A 2 0.931104 0.960897 0.064126 11.00000 -1.50000 H13B 2 0.970968 0.855406 0.024950 11.00000 -1.50000 H13C 2 1.053723 0.894902 0.079660 11.00000 -1.50000 AFIX 0 C14 1 0.717008 0.933856 0.118889 11.00000 0.01074 0.02126 = 0.02198 0.00153 0.00299 -0.00690 AFIX 13 H14 2 0.766678 0.989731 0.096420 11.00000 -1.20000 AFIX 0 C15 1 0.582180 0.947951 0.102061 11.00000 0.03350 0.02301 = 0.02871 0.00024 0.00417 -0.01064 AFIX 13 H15 2 0.570657 0.939106 0.058161 11.00000 -1.20000 AFIX 0 C16 1 0.429475 0.800511 0.103032 11.00000 0.02385 0.02593 = 0.04377 0.00194 -0.00291 -0.00326 C17 1 0.363315 0.724914 0.143755 11.00000 0.03159 0.04614 = 0.05146 -0.00084 0.00190 -0.00245 AFIX 33 H17A 2 0.390503 0.738009 0.184710 11.00000 -1.50000 H17B 2 0.379837 0.647183 0.132700 11.00000 -1.50000 H17C 2 0.275737 0.739424 0.140858 11.00000 -1.50000 AFIX 0 C18 1 0.822267 1.021022 0.199706 11.00000 0.04379 0.02862 = 0.04130 0.00234 0.00801 0.01112 C19 1 0.817218 1.033357 0.266425 11.00000 0.03059 0.03777 = 0.04243 0.00087 -0.00028 0.00208 AFIX 33 H19A 2 0.744471 0.995661 0.281707 11.00000 -1.50000 H19B 2 0.813929 1.112812 0.276816 11.00000 -1.50000 H19C 2 0.889970 0.999618 0.284134 11.00000 -1.50000 AFIX 0 C20 1 0.531997 1.060554 0.123149 11.00000 0.01867 0.03051 = 0.03765 -0.00351 0.00411 0.00807 AFIX 13 H20 2 0.532942 1.061895 0.167652 11.00000 -1.20000 AFIX 0 C21 1 0.323573 1.090739 0.145179 11.00000 0.01989 0.05110 = 0.06098 -0.00151 0.00485 0.00350 C22 1 0.197345 1.086037 0.118861 11.00000 0.06944 0.08952 = 0.09571 -0.00150 -0.00796 -0.00344 AFIX 33 H22A 2 0.202275 1.061241 0.077359 11.00000 -1.50000 H22B 2 0.160311 1.160454 0.120469 11.00000 -1.50000 H22C 2 0.147459 1.033361 0.141660 11.00000 -1.50000 AFIX 0 C23 1 0.593803 1.163854 0.100620 11.00000 0.01391 0.03023 = 0.02907 -0.00136 -0.00623 -0.00130 AFIX 13 H23 2 0.682802 1.161039 0.109806 11.00000 -1.20000 AFIX 0 C24 1 0.574008 1.192606 0.035003 11.00000 0.03203 0.04686 = 0.03781 -0.00872 0.01126 0.00096 AFIX 23 H24A 2 0.485683 1.198188 0.026821 11.00000 -1.20000 H24B 2 0.611428 1.265997 0.026182 11.00000 -1.20000 AFIX 0 C25 1 0.732265 1.129033 -0.027648 11.00000 0.06073 0.05277 = 0.09621 -0.01140 0.01664 0.00069 C26 1 0.773094 1.039416 -0.070448 11.00000 0.05589 0.05531 = 0.05191 -0.01076 0.00832 0.00706 AFIX 33 H26A 2 0.711039 0.980744 -0.072548 11.00000 -1.50000 H26B 2 0.850015 1.007197 -0.056561 11.00000 -1.50000 H26C 2 0.784748 1.072101 -0.110034 11.00000 -1.50000 AFIX 0 C27 1 0.579975 1.281754 0.185312 11.00000 0.04524 0.03321 = 0.04254 -0.01033 0.00525 0.00210 C28 1 0.516324 1.382851 0.211288 11.00000 0.05314 0.03571 = 0.04274 -0.00701 0.00746 -0.00484 AFIX 33 H28A 2 0.456162 1.410909 0.182765 11.00000 -1.50000 H28B 2 0.576367 1.441361 0.219572 11.00000 -1.50000 H28C 2 0.475262 1.361696 0.248334 11.00000 -1.50000 AFIX 0 N1 3 0.587161 0.490581 0.059304 11.00000 0.03952 0.04387 = 0.08536 0.00459 -0.02568 -0.01779 N2 3 0.901690 0.813333 0.105010 11.00000 0.03579 0.04330 = 0.04187 -0.00138 0.00888 -0.00482 O1 4 1.050500 0.677855 0.105293 11.00000 0.02197 0.04047 = 0.05831 -0.00359 0.00374 0.00663 O2 4 0.512080 0.864768 0.134349 11.00000 0.02219 0.01869 = 0.03470 0.00214 0.00446 -0.00248 O3 4 0.418826 0.809209 0.049165 11.00000 0.02831 0.04859 = 0.04190 -0.00194 -0.00498 -0.01163 O4 4 0.726008 0.956696 0.181062 11.00000 0.01491 0.04269 = 0.03646 -0.00229 -0.00174 -0.00851 O5 4 0.896892 1.058364 0.167042 11.00000 0.03714 0.04029 = 0.05268 -0.00840 -0.00214 -0.00768 O6 4 0.406530 1.059829 0.103156 11.00000 0.03295 0.03363 = 0.04318 -0.00289 -0.00297 -0.00204 O7 4 0.344594 1.118986 0.194127 11.00000 0.03442 0.06675 = 0.05785 -0.01268 0.01267 0.00587 O8 4 0.626932 1.108661 -0.002836 11.00000 0.05637 0.03813 = 0.05481 -0.00623 0.01156 -0.01292 O9 4 0.784665 1.210739 -0.015380 11.00000 0.10000 0.12817 = 0.19958 -0.05745 0.07461 -0.03335 O10 4 0.537778 1.261772 0.129257 11.00000 0.03564 0.03208 = 0.03342 -0.00476 -0.00389 0.00514 O11 4 0.655001 1.225617 0.210202 11.00000 0.02563 0.04766 = 0.04746 -0.01051 -0.00509 0.00112 S1 5 0.737001 0.719234 0.168986 11.00000 0.02811 0.03877 = 0.04413 0.00284 0.00342 0.00240 HKLF 4 REM 01ESP301 in P2(1)2(1)2(1) REM R1 = 0.0848 for 1634 Fo > 4sig(Fo) and 0.3088 for all 5105 data REM 379 parameters refined using 234 restraints END WGHT 0.0419 0.0000 REM Highest difference peak 0.444, deepest hole -0.366, 1-sigma level 0.078 Q1 1 0.7351 1.2240 -0.0614 11.00000 0.05 0.44 Q2 1 0.7434 0.7365 0.1104 11.00000 0.05 0.42 Q3 1 0.7444 0.9553 0.0317 11.00000 0.05 0.32 Q4 1 0.7371 0.7349 0.2269 11.00000 0.05 0.32 Q5 1 0.7647 0.8161 0.0647 11.00000 0.05 0.31 Q6 1 0.9345 0.6917 0.0660 11.00000 0.05 0.30 Q7 1 0.7185 0.9367 0.2280 11.00000 0.05 0.30 Q8 1 0.8581 0.4941 0.2599 11.00000 0.05 0.28 Q9 1 0.2343 1.1533 0.0712 11.00000 0.05 0.27 Q10 1 0.1443 0.9828 0.1765 11.00000 0.05 0.27 Q11 1 0.5258 1.0404 0.0721 11.00000 0.05 0.27 Q12 1 0.9331 0.8937 0.0100 11.00000 0.05 0.26 Q13 1 0.2554 0.7263 0.0837 11.00000 0.05 0.26 Q14 1 0.9652 0.9760 0.0841 11.00000 0.05 0.26 Q15 1 0.9585 1.0785 0.0369 11.00000 0.05 0.26