TITL 99SRC156 in P2(1)/c CELL 0.71073 10.102 20.609 18.706 90.00 103.59 90.00 ZERR 4.00 0.002 0.004 0.004 0.00 0.03 0.00 LATT 1 SYMM -X, .5+Y, .5-Z SFAC C H O BI UNIT 184 148 24 4 L.S. 4 BOND FMAP 2 PLAN 10 ACTA OMIT 1 1 1 OMIT -1 2 4 OMIT 2 2 8 WGHT 0.100000 FVAR 0.14320 BI1 4 0.358412 0.358125 0.402453 11.00000 0.01686 0.01493 = 0.01666 0.00037 0.00056 0.00055 O1 3 0.457300 0.264843 0.456992 11.00000 0.02466 0.02064 = 0.01954 0.00056 -0.00173 0.00092 O2 3 0.572581 0.335050 0.538579 11.00000 0.02601 0.02010 = 0.02824 -0.00254 0.00083 -0.00201 O3 3 0.681416 0.242206 0.633131 11.00000 0.03260 0.02852 = 0.01491 -0.00260 -0.00446 0.00357 AFIX 147 H3 2 0.698296 0.281130 0.633255 11.00000 -1.50000 AFIX 0 O4 3 0.265650 0.438780 0.325971 11.00000 0.02691 0.01770 = 0.02468 0.00062 -0.00110 0.00124 O5 3 0.371518 0.504017 0.415645 11.00000 0.02654 0.02407 = 0.02103 0.00453 0.00002 0.00108 O6 3 0.234932 0.607635 0.344334 11.00000 0.02443 0.01974 = 0.02303 -0.00313 0.00225 0.00230 AFIX 147 H6 2 0.294950 0.608481 0.382416 11.00000 -1.50000 AFIX 0 C1 1 0.546157 0.279361 0.516624 11.00000 0.02007 0.02257 = 0.01812 -0.00031 0.00364 0.00289 C2 1 0.621231 0.221669 0.559638 11.00000 0.02012 0.02334 = 0.01334 -0.00123 -0.00047 0.00160 C3 1 0.517362 0.168919 0.563870 11.00000 0.02220 0.02768 = 0.01928 0.00666 0.00015 0.00199 C4 1 0.499644 0.114690 0.519416 11.00000 0.02886 0.02988 = 0.03515 0.00302 0.00435 -0.00004 AFIX 43 H4 2 0.557328 0.107591 0.488087 11.00000 -1.20000 AFIX 0 C5 1 0.396015 0.070424 0.521037 11.00000 0.03349 0.03427 = 0.04681 0.00403 -0.00284 -0.00791 AFIX 43 H5 2 0.385173 0.034097 0.490721 11.00000 -1.20000 AFIX 0 C6 1 0.310060 0.079894 0.566802 11.00000 0.02827 0.04442 = 0.05012 0.01870 0.00245 -0.00583 AFIX 43 H6 2 0.241461 0.050102 0.567984 11.00000 -1.20000 AFIX 0 C7 1 0.326559 0.134365 0.611280 11.00000 0.03128 0.07039 = 0.04327 0.01000 0.01518 -0.00407 AFIX 43 H7 2 0.268373 0.141347 0.642363 11.00000 -1.20000 AFIX 0 C8 1 0.429234 0.178570 0.609794 11.00000 0.03425 0.04354 = 0.03193 -0.00081 0.00965 -0.00249 AFIX 43 H8 2 0.439239 0.215059 0.639838 11.00000 -1.20000 AFIX 0 C9 1 0.736411 0.199374 0.523965 11.00000 0.01901 0.02153 = 0.02456 -0.00299 0.00261 -0.00015 C10 1 0.762421 0.227998 0.461838 11.00000 0.03151 0.03077 = 0.02771 0.00367 0.00742 0.00653 AFIX 43 H10 2 0.703320 0.259536 0.436961 11.00000 -1.20000 AFIX 0 C11 1 0.875545 0.210360 0.435992 11.00000 0.03966 0.03353 = 0.03647 0.00249 0.01428 0.00427 AFIX 43 H11 2 0.891235 0.229753 0.393853 11.00000 -1.20000 AFIX 0 C12 1 0.964488 0.164101 0.472853 11.00000 0.02778 0.03485 = 0.04897 -0.00634 0.01141 0.00508 AFIX 43 H12 2 1.041452 0.152970 0.456367 11.00000 -1.20000 AFIX 0 C13 1 0.938934 0.134498 0.534079 11.00000 0.02599 0.02860 = 0.04597 0.00061 0.00568 0.01113 AFIX 43 H13 2 0.998124 0.102814 0.558560 11.00000 -1.20000 AFIX 0 C14 1 0.825269 0.151615 0.559600 11.00000 0.02593 0.02942 = 0.02623 0.00417 0.00260 0.00409 AFIX 43 H14 2 0.808389 0.131021 0.600799 11.00000 -1.20000 AFIX 0 C15 1 0.302793 0.495416 0.353598 11.00000 0.01657 0.02140 = 0.02547 0.00449 0.00556 0.00243 C16 1 0.255981 0.553446 0.300817 11.00000 0.02165 0.01634 = 0.01955 0.00091 0.00303 0.00339 C17 1 0.120966 0.538547 0.247929 11.00000 0.02222 0.01472 = 0.02234 -0.00024 0.00193 0.00393 C18 1 0.101695 0.541092 0.171935 11.00000 0.02348 0.02720 = 0.02326 0.00069 0.00438 0.00226 AFIX 43 H18 2 0.172999 0.554162 0.151598 11.00000 -1.20000 AFIX 0 C19 1 -0.023243 0.524292 0.125758 11.00000 0.03292 0.03091 = 0.02171 -0.00386 -0.00206 0.00309 AFIX 43 H19 2 -0.034702 0.526041 0.074990 11.00000 -1.20000 AFIX 0 C20 1 -0.129308 0.505170 0.155279 11.00000 0.02392 0.02628 = 0.03618 -0.00263 -0.00408 -0.00083 AFIX 43 H20 2 -0.212301 0.493457 0.124565 11.00000 -1.20000 AFIX 0 C21 1 -0.112303 0.503371 0.231112 11.00000 0.02073 0.03427 = 0.03912 0.00868 0.00519 -0.00195 AFIX 43 H21 2 -0.184515 0.491128 0.251154 11.00000 -1.20000 AFIX 0 C22 1 0.011219 0.519670 0.276735 11.00000 0.02373 0.03306 = 0.02448 0.00491 0.00596 0.00463 AFIX 43 H22 2 0.021698 0.518084 0.327445 11.00000 -1.20000 AFIX 0 C23 1 0.369142 0.567139 0.260709 11.00000 0.02010 0.02058 = 0.02005 0.00117 0.00035 0.00063 C24 1 0.430563 0.516127 0.231365 11.00000 0.02165 0.02339 = 0.02836 -0.00060 0.00585 -0.00103 AFIX 43 H24 2 0.406645 0.473484 0.238670 11.00000 -1.20000 AFIX 0 C25 1 0.526912 0.528883 0.191452 11.00000 0.02605 0.03575 = 0.03069 -0.00573 0.00782 0.00213 AFIX 43 H25 2 0.567523 0.494601 0.172301 11.00000 -1.20000 AFIX 0 C26 1 0.563373 0.591522 0.179744 11.00000 0.03153 0.04260 = 0.03146 -0.00159 0.01535 -0.00735 AFIX 43 H26 2 0.628386 0.599666 0.152971 11.00000 -1.20000 AFIX 0 C27 1 0.502552 0.642213 0.208109 11.00000 0.05161 0.02722 = 0.05744 0.00650 0.02886 -0.00802 AFIX 43 H27 2 0.526828 0.684725 0.200432 11.00000 -1.20000 AFIX 0 C28 1 0.405150 0.630175 0.248120 11.00000 0.03821 0.02310 = 0.04248 0.00070 0.01852 -0.00024 AFIX 43 H28 2 0.363985 0.664699 0.266519 11.00000 -1.20000 AFIX 0 C29 1 0.215249 0.293065 0.327947 11.00000 0.01800 0.02253 = 0.01908 -0.00518 0.00075 -0.00390 C30 1 0.209679 0.228188 0.346657 11.00000 0.02700 0.02292 = 0.02772 0.00005 0.00053 0.00134 AFIX 43 H30 2 0.273004 0.211249 0.386607 11.00000 -1.20000 AFIX 0 C31 1 0.109146 0.188816 0.305423 11.00000 0.02834 0.02111 = 0.03445 -0.00291 0.00381 -0.00404 AFIX 43 H31 2 0.104880 0.145272 0.317734 11.00000 -1.20000 AFIX 0 C32 1 0.014888 0.214048 0.245894 11.00000 0.02666 0.03224 = 0.03199 -0.00863 0.00040 -0.00629 AFIX 43 H32 2 -0.052258 0.187445 0.218127 11.00000 -1.20000 AFIX 0 C33 1 0.020790 0.278328 0.227995 11.00000 0.03245 0.03956 = 0.03083 0.00148 -0.01240 -0.00470 AFIX 43 H33 2 -0.043047 0.295080 0.188141 11.00000 -1.20000 AFIX 0 C34 1 0.121091 0.318946 0.268664 11.00000 0.03130 0.02635 = 0.02797 0.00417 -0.00309 0.00216 AFIX 43 H34 2 0.124778 0.362505 0.256289 11.00000 -1.20000 AFIX 0 C35 1 0.553678 0.375243 0.373568 11.00000 0.02216 0.02126 = 0.02471 0.00456 0.00550 0.00303 C36 1 0.570701 0.343198 0.311189 11.00000 0.03278 0.03191 = 0.02506 -0.00129 0.00859 0.00145 AFIX 43 H36 2 0.498764 0.320672 0.281325 11.00000 -1.20000 AFIX 0 C37 1 0.697101 0.345365 0.294149 11.00000 0.04315 0.03847 = 0.03546 0.00200 0.02037 0.00679 AFIX 43 H37 2 0.710885 0.324412 0.252464 11.00000 -1.20000 AFIX 0 C38 1 0.802446 0.379003 0.339776 11.00000 0.02805 0.04117 = 0.05065 0.01136 0.01985 0.00452 AFIX 43 H38 2 0.888119 0.379392 0.329455 11.00000 -1.20000 AFIX 0 C39 1 0.781696 0.412073 0.400602 11.00000 0.02854 0.03476 = 0.04770 0.00453 0.00862 -0.00637 AFIX 43 H39 2 0.852904 0.435467 0.429893 11.00000 -1.20000 AFIX 0 C40 1 0.656405 0.410745 0.418332 11.00000 0.02844 0.02490 = 0.03206 -0.00126 0.00559 -0.00249 AFIX 43 H40 2 0.641808 0.433013 0.459037 11.00000 -1.20000 AFIX 0 C41 1 0.264283 0.375775 0.495107 11.00000 0.02386 0.02349 = 0.02194 -0.00032 0.00735 0.00299 C42 1 0.325663 0.414516 0.553560 11.00000 0.02780 0.02998 = 0.02539 -0.00472 0.00485 0.00131 AFIX 43 H42 2 0.402838 0.438771 0.552561 11.00000 -1.20000 AFIX 0 C43 1 0.268068 0.415994 0.613954 11.00000 0.05026 0.03760 = 0.02499 -0.00594 0.00867 0.00199 AFIX 43 H43 2 0.307581 0.441328 0.654500 11.00000 -1.20000 AFIX 0 C44 1 0.152895 0.380311 0.614502 11.00000 0.07267 0.04617 = 0.04106 -0.00541 0.03506 -0.00710 AFIX 43 H44 2 0.115426 0.381703 0.655382 11.00000 -1.20000 AFIX 0 C45 1 0.092899 0.342563 0.554798 11.00000 0.06508 0.05865 = 0.05710 -0.01830 0.04025 -0.02762 AFIX 43 H45 2 0.014491 0.319116 0.555361 11.00000 -1.20000 AFIX 0 C46 1 0.148921 0.339377 0.493868 11.00000 0.03727 0.04710 = 0.04058 -0.01458 0.02180 -0.01727 AFIX 43 H46 2 0.110111 0.313613 0.453574 11.00000 -1.20000 AFIX 0 HKLF 4 REM 99SRC156 in P2(1)/c REM R1 = 0.0267 for 7696 Fo > 4sig(Fo) and 0.0319 for all 8684 data REM 480 parameters refined using 0 restraints END WGHT 0.0436 1.3457 REM Highest difference peak 3.001, deepest hole -1.986, 1-sigma level 0.111 Q1 1 -0.0767 0.1429 0.2921 11.00000 0.05 2.16 Q2 1 0.6417 0.0754 0.5980 11.00000 0.05 1.96 Q3 1 0.3756 0.3895 0.4612 11.00000 0.05 0.60 Q4 1 0.4800 0.3586 0.3951 11.00000 0.05 0.59 Q5 1 0.3960 0.3318 0.4662 11.00000 0.05 0.53 Q6 1 0.3167 0.3285 0.3410 11.00000 0.05 0.52 Q7 1 0.3541 0.3910 0.3426 11.00000 0.05 0.49 Q8 1 0.3211 0.3880 0.4435 11.00000 0.05 0.49 Q9 1 0.2357 0.3577 0.4064 11.00000 0.05 0.46 Q10 1 0.3069 0.3291 0.4480 11.00000 0.05 0.42