TITL 01ESP001 in P2(1) CELL 0.71073 7.8231 12.9445 17.3686 90 95.668 90 ZERR 2 0.0002 0.0003 0.0004 0 0.001 0 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C N O S H UNIT 72 4 20 2 76 SHEL 7 0.84 ACTA TEMP -93 OMIT -2 7 14 OMIT -2 6 16 FMAP 2 PLAN 20 BOND L.S. 4 WGHT 0.059500 EXTI 0.014667 FVAR 0.49888 MOLE 1 C1 1 0.502590 0.553282 1.044838 11.00000 0.03382 0.04264 = 0.03402 0.00177 0.00474 -0.00708 AFIX 43 H1 5 0.557341 0.492206 1.029455 11.00000 -1.20000 AFIX 0 C2 1 0.508998 0.579494 1.123167 11.00000 0.04210 0.07217 = 0.03396 0.00861 -0.00232 -0.01349 AFIX 43 H2 5 0.565955 0.535387 1.161188 11.00000 -1.20000 AFIX 0 C3 1 0.432324 0.669756 1.145351 11.00000 0.04160 0.07958 = 0.03273 -0.01513 0.01394 -0.01762 AFIX 43 H3 5 0.438138 0.687880 1.198548 11.00000 -1.20000 AFIX 0 C4 1 0.348803 0.732475 1.091258 11.00000 0.04561 0.07162 = 0.04501 -0.01389 0.02185 0.00355 AFIX 43 H4 5 0.297523 0.794681 1.106699 11.00000 -1.20000 AFIX 0 C5 1 0.338272 0.705936 1.013719 11.00000 0.03377 0.06136 = 0.03596 -0.00480 0.01457 0.00762 AFIX 43 H5 5 0.277085 0.749239 0.976384 11.00000 -1.20000 AFIX 0 C6 1 0.416432 0.616460 0.989941 11.00000 0.01743 0.04337 = 0.02968 -0.00113 0.00666 -0.00732 C7 1 0.410277 0.591144 0.904933 11.00000 0.02104 0.04009 = 0.02896 0.00019 0.00694 -0.00448 AFIX 23 H7A 5 0.432380 0.516458 0.898674 11.00000 -1.20000 H7B 5 0.294037 0.606366 0.879618 11.00000 -1.20000 AFIX 0 C8 1 0.496653 0.757745 0.844478 11.00000 0.02384 0.03788 = 0.03257 -0.00059 0.00014 0.00737 AFIX 137 H8A 5 0.517080 0.802693 0.889858 11.00000 -1.50000 H8B 5 0.375597 0.762096 0.823958 11.00000 -1.50000 H8C 5 0.569268 0.779936 0.804687 11.00000 -1.50000 AFIX 0 C9 1 0.692905 0.606661 0.862556 11.00000 0.02197 0.03034 = 0.01657 -0.00273 0.00400 -0.00034 C10 1 0.876977 0.761315 0.888675 11.00000 0.01904 0.03076 = 0.02243 -0.00411 -0.00162 0.00267 C11 1 0.937517 0.851745 0.857945 11.00000 0.03433 0.03310 = 0.03075 -0.00571 0.00383 -0.00147 AFIX 43 H11 5 0.948680 0.856507 0.804090 11.00000 -1.20000 AFIX 0 C12 1 0.981463 0.934744 0.905856 11.00000 0.04874 0.03523 = 0.05034 -0.01243 0.00458 -0.00927 AFIX 43 H12 5 1.024331 0.996175 0.884818 11.00000 -1.20000 AFIX 0 C13 1 0.963532 0.929172 0.984477 11.00000 0.04497 0.04755 = 0.04851 -0.02446 -0.00312 -0.00517 AFIX 43 H13 5 0.993836 0.986429 1.017230 11.00000 -1.20000 AFIX 0 C14 1 0.901683 0.840256 1.014367 11.00000 0.04219 0.06036 = 0.02570 -0.01528 -0.00517 0.00455 AFIX 43 H14 5 0.887506 0.836621 1.067994 11.00000 -1.20000 AFIX 0 C15 1 0.859194 0.754906 0.967123 11.00000 0.02897 0.03990 = 0.02633 -0.00330 -0.00066 0.00549 AFIX 43 H15 5 0.818539 0.693122 0.988538 11.00000 -1.20000 AFIX 0 C16 1 0.935324 0.638108 0.787414 11.00000 0.01857 0.02324 = 0.01839 0.00316 0.00062 0.00234 C17 1 0.872924 0.554698 0.729350 11.00000 0.01539 0.02311 = 0.02094 0.00203 0.00372 -0.00092 C18 1 0.969847 0.454220 0.743234 11.00000 0.02428 0.02177 = 0.01590 -0.00216 0.00327 0.00191 C19 1 0.890368 0.366419 0.768435 11.00000 0.02463 0.02672 = 0.01824 -0.00167 0.00216 0.00215 AFIX 43 H19 5 0.772301 0.368485 0.776927 11.00000 -1.20000 AFIX 0 C20 1 0.982648 0.275857 0.781230 11.00000 0.03970 0.02296 = 0.02256 -0.00099 0.00032 0.00173 AFIX 43 H20 5 0.927601 0.216090 0.798752 11.00000 -1.20000 AFIX 0 C21 1 1.155213 0.271556 0.768671 11.00000 0.03648 0.02860 = 0.02835 -0.00053 0.00276 0.01593 AFIX 43 H21 5 1.217674 0.208950 0.777005 11.00000 -1.20000 AFIX 0 C22 1 1.235700 0.359318 0.743876 11.00000 0.02936 0.03579 = 0.03310 -0.00097 0.00761 0.01190 AFIX 43 H22 5 1.354018 0.357123 0.735848 11.00000 -1.20000 AFIX 0 C23 1 1.143306 0.450467 0.730771 11.00000 0.02429 0.02801 = 0.02715 0.00044 0.00709 0.00228 AFIX 43 H23 5 1.198326 0.510279 0.713308 11.00000 -1.20000 AFIX 0 C24 1 0.837448 0.590193 0.646780 11.00000 0.01506 0.02214 = 0.02256 -0.00083 0.00217 0.00014 AFIX 13 H24 5 0.873806 0.540032 0.607755 11.00000 -1.20000 AFIX 0 C25 1 0.855864 0.702051 0.624621 11.00000 0.01127 0.02252 = 0.02161 -0.00140 0.00494 -0.00026 AFIX 13 H25 5 0.836804 0.747245 0.669680 11.00000 -1.20000 AFIX 0 C26 1 1.133300 0.784150 0.644528 11.00000 0.01754 0.02431 = 0.02316 0.00888 0.00192 -0.00099 C27 1 1.318139 0.760565 0.637917 11.00000 0.01481 0.04377 = 0.03370 0.00563 0.00200 0.00009 AFIX 137 H27A 5 1.384198 0.825007 0.640293 11.00000 -1.50000 H27B 5 1.329526 0.725911 0.588518 11.00000 -1.50000 H27C 5 1.361991 0.715299 0.680601 11.00000 -1.50000 AFIX 0 C28 1 0.733640 0.733286 0.554964 11.00000 0.01376 0.02243 = 0.01899 -0.00286 0.00476 -0.00022 AFIX 13 H28 5 0.612640 0.723591 0.567509 11.00000 -1.20000 AFIX 0 C29 1 0.630063 0.608636 0.460084 11.00000 0.02232 0.01664 = 0.02963 0.00076 -0.00362 0.00188 C30 1 0.674892 0.556085 0.388576 11.00000 0.02685 0.03373 = 0.03878 -0.01324 -0.00277 0.00646 AFIX 137 H30A 5 0.592460 0.500436 0.374986 11.00000 -1.50000 H30B 5 0.790853 0.527067 0.397544 11.00000 -1.50000 H30C 5 0.670885 0.606141 0.346106 11.00000 -1.50000 AFIX 0 C31 1 0.757913 0.845058 0.529991 11.00000 0.01698 0.02006 = 0.02169 -0.00164 0.00659 0.00151 AFIX 13 H31 5 0.880629 0.855330 0.520254 11.00000 -1.20000 AFIX 0 C32 1 0.815273 0.995297 0.606413 11.00000 0.02298 0.01708 = 0.04039 0.00132 -0.01215 0.00282 C33 1 0.789399 1.044399 0.682257 11.00000 0.03994 0.02511 = 0.04344 -0.00736 -0.01296 0.00636 AFIX 137 H33A 5 0.901329 1.060352 0.710157 11.00000 -1.50000 H33B 5 0.726672 0.996761 0.713122 11.00000 -1.50000 H33C 5 0.723228 1.108284 0.673232 11.00000 -1.50000 AFIX 0 C34 1 0.644447 0.877166 0.458854 11.00000 0.01517 0.02487 = 0.02362 0.00296 0.00413 -0.00084 AFIX 23 H34A 5 0.662065 0.951417 0.448487 11.00000 -1.20000 H34B 5 0.675665 0.837364 0.413625 11.00000 -1.20000 AFIX 0 C35 1 0.368780 0.806680 0.413288 11.00000 0.02011 0.02137 = 0.02225 0.00562 -0.00081 0.00040 C36 1 0.187287 0.797448 0.431967 11.00000 0.02175 0.03559 = 0.02441 0.00463 0.00001 -0.00224 AFIX 137 H36A 5 0.109763 0.802474 0.384222 11.00000 -1.50000 H36B 5 0.161848 0.853217 0.467251 11.00000 -1.50000 H36C 5 0.171050 0.730589 0.456697 11.00000 -1.50000 AFIX 0 N1 2 0.825486 0.675107 0.838707 11.00000 0.01932 0.02458 = 0.02151 -0.00069 0.00384 0.00015 N2 2 0.538435 0.651130 0.866746 11.00000 0.01902 0.03261 = 0.02391 -0.00114 0.00431 0.00016 O1 3 0.728421 0.517289 0.877932 11.00000 0.03341 0.02805 = 0.02934 0.00487 0.00986 0.00395 O2 3 1.079477 0.673792 0.784341 11.00000 0.01522 0.03212 = 0.02701 -0.00003 0.00162 -0.00179 O3 3 1.033097 0.710039 0.607720 11.00000 0.01184 0.02815 = 0.02344 0.00213 0.00466 0.00137 O4 3 1.078572 0.857044 0.677183 11.00000 0.01992 0.02595 = 0.03822 0.00288 0.00158 -0.00314 O5 3 0.763017 0.669453 0.489938 11.00000 0.01671 0.02513 = 0.02098 -0.00505 0.00194 0.00109 O6 3 0.496564 0.601810 0.488672 11.00000 0.02357 0.02734 = 0.03838 -0.00289 0.00311 -0.00637 O7 3 0.723261 0.905659 0.596338 11.00000 0.01914 0.01836 = 0.02531 -0.00296 0.00143 0.00030 O8 3 0.904500 1.027294 0.559460 11.00000 0.02734 0.02872 = 0.05016 0.00678 -0.00144 -0.00775 O9 3 0.465549 0.858894 0.469752 11.00000 0.01644 0.02607 = 0.02037 0.00036 0.00194 0.00119 O10 3 0.425281 0.772160 0.356360 11.00000 0.02820 0.02778 = 0.02441 -0.00264 0.00527 -0.00046 S1 4 0.648554 0.551211 0.691555 11.00000 0.01694 0.02396 = 0.02319 0.00281 0.00115 -0.00219 HKLF 4 REM 01ESP001 in P2(1) REM R1 = 0.0418 for 5488 Fo > 4sig(Fo) and 0.0475 for all 5997 data REM 448 parameters refined using 1 restraints END WGHT 0.0595 0.0000 REM Highest difference peak 0.173, deepest hole -0.243, 1-sigma level 0.040 Q1 1 0.5717 0.5007 0.6422 11.00000 0.05 0.16 Q2 1 0.7771 0.5284 0.5837 11.00000 0.05 0.16 Q3 1 0.9000 0.8982 0.8774 11.00000 0.05 0.15 Q4 1 0.7874 0.7245 0.5784 11.00000 0.05 0.15 Q5 1 0.8548 1.1181 0.6695 11.00000 0.05 0.14 Q6 1 1.4278 0.8316 0.7008 11.00000 0.05 0.14 Q7 1 0.5310 0.6023 0.8024 11.00000 0.05 0.14 Q8 1 0.4284 0.9835 0.4629 11.00000 0.05 0.13 Q9 1 0.8092 1.1810 0.6410 11.00000 0.05 0.13 Q10 1 0.9910 0.9586 0.8989 11.00000 0.05 0.13 Q11 1 0.8446 0.7197 0.8605 11.00000 0.05 0.13 Q12 1 0.6456 0.6407 0.6957 11.00000 0.05 0.13 Q13 1 0.5598 0.7722 0.4560 11.00000 0.05 0.13 Q14 1 0.9410 0.4356 0.7710 11.00000 0.05 0.13 Q15 1 0.8247 0.8242 0.9774 11.00000 0.05 0.13 Q16 1 0.3997 0.6368 0.4232 11.00000 0.05 0.13 Q17 1 0.7649 0.4570 0.9374 11.00000 0.05 0.12 Q18 1 0.4983 0.6819 0.7575 11.00000 0.05 0.12 Q19 1 0.1846 0.7637 0.5008 11.00000 0.05 0.12 Q20 1 1.1888 0.4075 0.8334 11.00000 0.05 0.12