+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + s92 started at 16:54:17 on 03-Aug-2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 01SOT061 in P-1 CELL 0.71073 16.1733 17.8443 26.7000 77.520 77.237 83.124 ZERR 12 0.0003 0.0003 0.0005 0.003 0.003 0.003 LATT 1 SFAC C H N O P CL UNIT 208 488 12 48 12 32 V = 7316.70 F(000) = 2928.0 Mu = 0.43 mm-1 Cell Wt = 5432.14 Rho = 1.233 SHEL 7 0.9 TEMP -153 SIZE 0.5 0.1 0.15 DFIX 1.7 0.02 C97 CL1 C97 CL2 DFIX 1.7 0.01 H02 O5 H08 O3 H07 O24 H023 O6 DFIX 1.7 0.01 H016 O16 H017 O15 H014 O12 H09 O13 DFIX 2.4 0.01 O10 H011 O19 H020 O1 H04 O21 H022 ISOR 0.004 $CL ISOR 0.004 O22 EQIV $1 -x, -y+1, -z+1 EQIV $2 -x+2, -y+1, -z EQIV $3 x, y-1, z EQIV $4 x, y+1, z HTAB O2 O5 HTAB O4 O1_$1 HTAB O7 O24 HTAB O8 O3 HTAB O9 O13 HTAB O11 O10_$2 HTAB O14 O12 HTAB O16 O18 HTAB O17 O15 HTAB O20 O21_$3 HTAB O22 O19_$4 HTAB O23 O6 HTAB FMAP 2 PLAN 30 BOND L.S. 1 WGHT 0.200000 FVAR 0.17526 MOLE 1 N1 3 0.219825 0.522155 0.302553 11.00000 0.06092 0.05570 = 0.02214 -0.01584 0.02051 -0.03984 C1 1 0.203623 0.437789 0.305261 11.00000 0.05562 0.04083 = 0.02850 -0.00802 0.01727 -0.01702 AFIX 23 H1A 2 0.190929 0.433080 0.271506 11.00000 -1.20000 H1B 2 0.256043 0.404716 0.310170 11.00000 -1.20000 AFIX 0 C2 1 0.131511 0.409135 0.348797 11.00000 0.03062 0.04215 = 0.03517 -0.00677 0.00118 -0.02201 AFIX 23 H2A 2 0.078402 0.441109 0.343933 11.00000 -1.20000 H2B 2 0.143600 0.413255 0.382829 11.00000 -1.20000 AFIX 0 C3 1 0.120313 0.324615 0.348828 11.00000 0.04675 0.02363 = 0.06854 -0.01140 0.00140 -0.01300 AFIX 23 H3A 2 0.171947 0.292372 0.356509 11.00000 -1.20000 H3B 2 0.113695 0.320164 0.313623 11.00000 -1.20000 AFIX 0 C4 1 0.042800 0.294766 0.389452 11.00000 0.06623 0.05231 = 0.05679 0.00344 -0.01927 -0.03153 AFIX 33 H4A 2 0.038260 0.240718 0.388819 11.00000 -1.50000 H4B 2 -0.008681 0.325384 0.381200 11.00000 -1.50000 H4C 2 0.049175 0.299079 0.424356 11.00000 -1.50000 AFIX 0 C5 1 0.139778 0.573750 0.292981 11.00000 0.05576 0.03752 = 0.03215 -0.01653 0.00253 -0.00838 AFIX 23 H5A 2 0.095275 0.563048 0.325121 11.00000 -1.20000 H5B 2 0.153007 0.627882 0.288319 11.00000 -1.20000 AFIX 0 C6 1 0.102885 0.567331 0.248062 11.00000 0.08279 0.05984 = 0.04849 -0.00061 -0.00591 -0.04665 AFIX 23 H6A 2 0.078430 0.516843 0.255669 11.00000 -1.20000 H6B 2 0.149084 0.568612 0.216680 11.00000 -1.20000 AFIX 0 C7 1 0.035126 0.629659 0.235848 11.00000 0.09172 0.08817 = 0.05265 0.00467 -0.02537 -0.04193 AFIX 23 H7A 2 -0.007423 0.632423 0.268466 11.00000 -1.20000 H7B 2 0.005859 0.615076 0.210879 11.00000 -1.20000 AFIX 0 C8 1 0.066688 0.709520 0.212740 11.00000 0.14883 0.06790 = 0.04267 0.00939 -0.03160 -0.03225 AFIX 33 H8A 2 0.018227 0.746616 0.207058 11.00000 -1.50000 H8B 2 0.106266 0.708452 0.179270 11.00000 -1.50000 H8C 2 0.095846 0.724796 0.237048 11.00000 -1.50000 AFIX 0 C9 1 0.291434 0.542769 0.255281 11.00000 0.06490 0.08792 = 0.04162 -0.01360 0.01962 -0.04142 AFIX 23 H9A 2 0.277141 0.527600 0.224846 11.00000 -1.20000 H9B 2 0.344020 0.511820 0.262546 11.00000 -1.20000 AFIX 0 C10 1 0.310105 0.628543 0.239987 11.00000 0.15894 0.12508 = 0.05321 -0.04008 0.02844 -0.11414 AFIX 23 H10A 2 0.261898 0.659304 0.226271 11.00000 -1.20000 H10B 2 0.315728 0.646766 0.271480 11.00000 -1.20000 AFIX 0 C11 1 0.389960 0.640493 0.199393 11.00000 0.16126 0.17096 = 0.06250 -0.02805 0.05356 -0.12340 AFIX 23 H11A 2 0.393731 0.605218 0.174867 11.00000 -1.20000 H11B 2 0.386488 0.693822 0.179101 11.00000 -1.20000 AFIX 0 C12 1 0.465251 0.628069 0.219880 11.00000 0.03588 0.37006 = 0.29678 -0.21274 -0.02617 -0.00558 AFIX 33 H12A 2 0.514531 0.637761 0.191107 11.00000 -1.50000 H12B 2 0.470705 0.574724 0.238773 11.00000 -1.50000 H12C 2 0.462581 0.663131 0.243926 11.00000 -1.50000 AFIX 0 C13 1 0.242626 0.533987 0.351259 11.00000 0.03973 0.03808 = 0.02829 -0.00735 0.00131 -0.01089 AFIX 23 H13A 2 0.192487 0.523763 0.380013 11.00000 -1.20000 H13B 2 0.252241 0.589093 0.346335 11.00000 -1.20000 AFIX 0 C14 1 0.318345 0.487610 0.369514 11.00000 0.06726 0.05125 = 0.03471 -0.01311 0.00884 -0.02907 AFIX 23 H14A 2 0.370691 0.501417 0.343334 11.00000 -1.20000 H14B 2 0.312283 0.432140 0.372654 11.00000 -1.20000 AFIX 0 C15 1 0.326159 0.502894 0.422957 11.00000 0.04424 0.05658 = 0.06919 0.00739 -0.01750 -0.00893 AFIX 23 H15A 2 0.329435 0.558736 0.420167 11.00000 -1.20000 H15B 2 0.274840 0.486925 0.449431 11.00000 -1.20000 AFIX 0 C16 1 0.404004 0.459564 0.440576 11.00000 0.06148 0.07578 = 0.05965 -0.00563 -0.01729 0.01438 AFIX 33 H16A 2 0.407546 0.470796 0.474352 11.00000 -1.50000 H16B 2 0.454908 0.475572 0.414535 11.00000 -1.50000 H16C 2 0.400129 0.404175 0.444289 11.00000 -1.50000 AFIX 0 MOLE 2 SAME 0.02 N1 > C16 N2 3 0.985747 0.874524 0.427241 11.00000 0.03800 0.02486 = 0.04457 0.00450 -0.00126 0.00295 C17 1 0.998966 0.961252 0.410224 11.00000 0.03833 0.02123 = 0.07105 0.00331 -0.00735 0.00694 AFIX 23 H17A 2 0.954236 0.986485 0.390859 11.00000 -1.20000 H17B 2 0.991316 0.983451 0.442019 11.00000 -1.20000 AFIX 0 C18 1 1.084437 0.980257 0.376385 11.00000 0.05490 0.03088 = 0.07254 0.00874 0.00313 0.00077 AFIX 23 H18A 2 1.091312 0.962382 0.342983 11.00000 -1.20000 H18B 2 1.130193 0.953673 0.394451 11.00000 -1.20000 AFIX 0 C19 1 1.091026 1.067972 0.365329 11.00000 0.04512 0.04136 = 0.08322 0.00123 -0.00242 -0.00050 AFIX 23 H19A 2 1.046321 1.093923 0.346159 11.00000 -1.20000 H19B 2 1.080874 1.085716 0.398986 11.00000 -1.20000 AFIX 0 C20 1 1.176334 1.090480 0.333736 11.00000 0.06268 0.04460 = 0.09441 0.01527 0.01227 -0.00019 AFIX 33 H20A 2 1.178064 1.146465 0.327856 11.00000 -1.50000 H20B 2 1.185944 1.074337 0.299953 11.00000 -1.50000 H20C 2 1.220746 1.065350 0.352750 11.00000 -1.50000 AFIX 0 C21 1 1.056422 0.831394 0.454822 11.00000 0.02924 0.04468 = 0.04501 -0.00164 -0.01352 0.01736 AFIX 23 H21A 2 1.044782 0.776388 0.465714 11.00000 -1.20000 H21B 2 1.110890 0.834626 0.429048 11.00000 -1.20000 AFIX 0 C22 1 1.067638 0.859420 0.502175 11.00000 0.04797 0.03527 = 0.03294 0.00314 -0.00306 0.00128 AFIX 23 H22A 2 1.013083 0.859266 0.527817 11.00000 -1.20000 H22B 2 1.085073 0.912820 0.491600 11.00000 -1.20000 AFIX 0 C23 1 1.135584 0.806728 0.527279 11.00000 0.04060 0.06274 = 0.06238 -0.00373 -0.02241 -0.00755 AFIX 23 H23A 2 1.190128 0.807585 0.501596 11.00000 -1.20000 H23B 2 1.118467 0.753221 0.536988 11.00000 -1.20000 AFIX 0 C24 1 1.147808 0.832376 0.576104 11.00000 0.06709 0.05879 = 0.08108 -0.01222 -0.02585 -0.02160 AFIX 33 H24A 2 1.192611 0.798646 0.590800 11.00000 -1.50000 H24B 2 1.094507 0.829368 0.602176 11.00000 -1.50000 H24C 2 1.164136 0.885538 0.566607 11.00000 -1.50000 AFIX 0 C25 1 0.899170 0.867012 0.463525 11.00000 0.03237 0.03544 = 0.04855 0.00093 -0.00678 0.00277 AFIX 23 H25A 2 0.857255 0.902847 0.446569 11.00000 -1.20000 H25B 2 0.901698 0.883974 0.496058 11.00000 -1.20000 AFIX 0 C26 1 0.866102 0.786235 0.478672 11.00000 0.03310 0.03971 = 0.04012 0.00430 -0.00395 0.00183 AFIX 23 H26A 2 0.851849 0.772394 0.447781 11.00000 -1.20000 H26B 2 0.910819 0.747961 0.490582 11.00000 -1.20000 AFIX 0 C27 1 0.786598 0.784858 0.522750 11.00000 0.05055 0.03489 = 0.03645 0.00306 0.00779 -0.01443 AFIX 23 H27A 2 0.801947 0.796208 0.554094 11.00000 -1.20000 H27B 2 0.743545 0.825516 0.511412 11.00000 -1.20000 AFIX 0 C28 1 0.749703 0.709514 0.536590 11.00000 0.07027 0.06847 = 0.07759 0.01355 -0.00767 -0.02355 AFIX 33 H28A 2 0.700429 0.710172 0.565484 11.00000 -1.50000 H28B 2 0.792440 0.669046 0.547356 11.00000 -1.50000 H28C 2 0.731752 0.699318 0.506117 11.00000 -1.50000 AFIX 0 C29 1 0.990552 0.839886 0.379908 11.00000 0.03210 0.04179 = 0.04414 0.01330 -0.00472 -0.00322 AFIX 23 H29A 2 0.981970 0.784378 0.392141 11.00000 -1.20000 H29B 2 1.048852 0.844036 0.358580 11.00000 -1.20000 AFIX 0 C30 1 0.928783 0.873972 0.344680 11.00000 0.05403 0.05915 = 0.06782 0.01606 -0.03958 0.00998 AFIX 23 H30A 2 0.945725 0.925279 0.324850 11.00000 -1.20000 H30B 2 0.871237 0.880802 0.366297 11.00000 -1.20000 AFIX 0 C31 1 0.926452 0.822443 0.306481 11.00000 0.06271 0.07623 = 0.07689 0.01384 -0.04455 -0.00091 AFIX 23 H31A 2 0.896543 0.851775 0.278908 11.00000 -1.20000 H31B 2 0.985483 0.808804 0.289312 11.00000 -1.20000 AFIX 0 C32 1 0.883640 0.750099 0.331302 11.00000 0.08285 0.06228 = 0.08738 -0.00230 -0.03506 -0.01039 AFIX 33 H32A 2 0.886125 0.719166 0.304743 11.00000 -1.50000 H32B 2 0.824117 0.762918 0.346642 11.00000 -1.50000 H32C 2 0.912562 0.720702 0.358822 11.00000 -1.50000 AFIX 0 MOLE 3 SAME 0.02 N1 > C16 N3 3 0.757432 0.492783 0.189868 11.00000 0.03893 0.03826 = 0.03104 -0.00909 0.00255 0.00122 C33 1 0.832899 0.438316 0.205354 11.00000 0.03804 0.03897 = 0.03229 -0.01857 0.00975 -0.00560 AFIX 23 H33A 2 0.816540 0.384721 0.212593 11.00000 -1.20000 H33B 2 0.881129 0.443604 0.174980 11.00000 -1.20000 AFIX 0 C34 1 0.863085 0.450976 0.251943 11.00000 0.06781 0.04020 = 0.04521 -0.00462 -0.01399 -0.02061 AFIX 23 H34A 2 0.814573 0.449981 0.282036 11.00000 -1.20000 H34B 2 0.885949 0.502228 0.243856 11.00000 -1.20000 AFIX 0 C35 1 0.932253 0.388723 0.266569 11.00000 0.05125 0.04512 = 0.05218 -0.01386 -0.01151 -0.00016 AFIX 23 H35A 2 0.977522 0.385985 0.235146 11.00000 -1.20000 H35B 2 0.957973 0.403347 0.293123 11.00000 -1.20000 AFIX 0 C36 1 0.899162 0.311567 0.287626 11.00000 0.06695 0.06261 = 0.06796 0.00974 -0.01205 -0.00635 AFIX 33 H36A 2 0.945799 0.273922 0.296149 11.00000 -1.50000 H36B 2 0.874443 0.296358 0.261294 11.00000 -1.50000 H36C 2 0.855417 0.313523 0.319325 11.00000 -1.50000 AFIX 0 C37 1 0.778718 0.576887 0.181639 11.00000 0.04201 0.02724 = 0.04214 0.00663 0.00148 -0.00759 AFIX 23 H37A 2 0.730780 0.610900 0.169905 11.00000 -1.20000 H37B 2 0.783237 0.587476 0.215798 11.00000 -1.20000 AFIX 0 C38 1 0.858718 0.597699 0.143008 11.00000 0.05055 0.04350 = 0.04096 -0.01018 0.00399 -0.01075 AFIX 23 H38A 2 0.855018 0.588230 0.108404 11.00000 -1.20000 H38B 2 0.907636 0.565021 0.154527 11.00000 -1.20000 AFIX 0 C39 1 0.872395 0.682266 0.138282 11.00000 0.04583 0.02657 = 0.06708 -0.00490 0.00532 -0.00484 AFIX 23 H39A 2 0.873024 0.692069 0.173298 11.00000 -1.20000 H39B 2 0.824561 0.714811 0.125286 11.00000 -1.20000 AFIX 0 C40 1 0.955896 0.704336 0.100987 11.00000 0.08323 0.04624 = 0.06503 0.00387 -0.01077 -0.03682 AFIX 33 H40A 2 0.962132 0.759152 0.098087 11.00000 -1.50000 H40B 2 0.955593 0.694275 0.066372 11.00000 -1.50000 H40C 2 1.003523 0.673737 0.114581 11.00000 -1.50000 AFIX 0 C41 1 0.742154 0.474583 0.140399 11.00000 0.02340 0.04314 = 0.04192 -0.01019 -0.00929 0.00601 AFIX 23 H41A 2 0.734163 0.418902 0.146973 11.00000 -1.20000 H41B 2 0.794385 0.483919 0.113162 11.00000 -1.20000 AFIX 0 C42 1 0.666939 0.518505 0.117815 11.00000 0.02778 0.04824 = 0.03730 -0.00011 -0.00730 -0.00705 AFIX 23 H42A 2 0.613070 0.505436 0.142667 11.00000 -1.20000 H42B 2 0.671462 0.574583 0.112835 11.00000 -1.20000 AFIX 0 C43 1 0.666272 0.497838 0.066152 11.00000 0.03872 0.04302 = 0.06944 0.00591 -0.02082 0.00549 AFIX 23 H43A 2 0.720875 0.510118 0.041874 11.00000 -1.20000 H43B 2 0.661860 0.441679 0.071583 11.00000 -1.20000 AFIX 0 C44 1 0.594746 0.539220 0.041344 11.00000 0.04431 0.06350 = 0.09077 0.04447 -0.03261 -0.01343 AFIX 33 H44A 2 0.597253 0.522991 0.008206 11.00000 -1.50000 H44B 2 0.599819 0.594850 0.034644 11.00000 -1.50000 H44C 2 0.540381 0.526886 0.064955 11.00000 -1.50000 AFIX 0 C45 1 0.679234 0.480946 0.233171 11.00000 0.02806 0.04732 = 0.05699 0.00270 0.01549 -0.00278 AFIX 23 H45A 2 0.691419 0.495546 0.264387 11.00000 -1.20000 H45B 2 0.632536 0.517338 0.221964 11.00000 -1.20000 AFIX 0 C46 1 0.647951 0.403772 0.249338 11.00000 0.11765 0.09654 = 0.06481 -0.01803 0.05512 -0.08624 AFIX 23 H46A 2 0.690512 0.367481 0.265371 11.00000 -1.20000 H46B 2 0.640153 0.385848 0.218204 11.00000 -1.20000 AFIX 0 C47 1 0.561011 0.404228 0.289868 11.00000 0.06313 0.07691 = 0.34721 0.11969 -0.03381 -0.03470 AFIX 23 H47A 2 0.571558 0.410835 0.323743 11.00000 -1.20000 H47B 2 0.523148 0.448716 0.277112 11.00000 -1.20000 AFIX 0 C48 1 0.518664 0.334266 0.298060 11.00000 0.37201 0.21560 = 0.38909 0.09792 -0.19295 -0.11830 AFIX 33 H48A 2 0.464754 0.337612 0.323192 11.00000 -1.50000 H48B 2 0.555053 0.290161 0.311821 11.00000 -1.50000 H48C 2 0.507522 0.327666 0.264713 11.00000 -1.50000 AFIX 0 MOLE 4 SAME 0.02 N1 > C16 N4 3 0.538813 0.222290 0.061078 11.00000 0.02125 0.03924 = 0.02928 0.01096 -0.01485 -0.00405 C49 1 0.608499 0.157876 0.073308 11.00000 0.02332 0.04635 = 0.02540 0.00309 -0.00539 -0.00088 AFIX 23 H49A 2 0.660987 0.182054 0.072301 11.00000 -1.20000 H49B 2 0.590010 0.128956 0.109425 11.00000 -1.20000 AFIX 0 C50 1 0.629473 0.101718 0.036832 11.00000 0.03712 0.05545 = 0.04608 -0.01719 0.00164 0.00011 AFIX 23 H50A 2 0.653964 0.128413 0.000994 11.00000 -1.20000 H50B 2 0.577297 0.078809 0.035652 11.00000 -1.20000 AFIX 0 C51 1 0.693915 0.038519 0.057147 11.00000 0.05072 0.03393 = 0.06971 -0.00826 -0.01283 0.01721 AFIX 23 H51A 2 0.745425 0.062299 0.058509 11.00000 -1.20000 H51B 2 0.669007 0.013001 0.093217 11.00000 -1.20000 AFIX 0 C52 1 0.718652 -0.020653 0.023299 11.00000 0.08646 0.06702 = 0.09188 -0.02462 0.00722 0.03451 AFIX 33 H52A 2 0.758927 -0.060255 0.037988 11.00000 -1.50000 H52B 2 0.745349 0.004029 -0.012134 11.00000 -1.50000 H52C 2 0.667864 -0.044448 0.021895 11.00000 -1.50000 AFIX 0 C53 1 0.563530 0.269280 0.005760 11.00000 0.03486 0.05688 = 0.03263 0.01147 -0.00633 -0.00469 AFIX 23 H53A 2 0.566242 0.235135 -0.019357 11.00000 -1.20000 H53B 2 0.517622 0.310178 -0.000039 11.00000 -1.20000 AFIX 0 C54 1 0.645497 0.306100 -0.006835 11.00000 0.04198 0.06769 = 0.02873 0.01032 -0.00550 -0.01028 AFIX 23 H54A 2 0.692018 0.267003 0.001225 11.00000 -1.20000 H54B 2 0.641821 0.345799 0.014523 11.00000 -1.20000 AFIX 0 C55 1 0.663581 0.342760 -0.064715 11.00000 0.06562 0.05853 = 0.05433 0.01128 -0.02279 -0.01139 AFIX 23 H55A 2 0.662428 0.302929 -0.085193 11.00000 -1.20000 H55B 2 0.617328 0.382790 -0.071637 11.00000 -1.20000 AFIX 0 C56 1 0.747028 0.378700 -0.083991 11.00000 0.06841 0.08156 = 0.05949 0.00601 -0.00616 -0.03731 AFIX 33 H56A 2 0.754007 0.400107 -0.121578 11.00000 -1.50000 H56B 2 0.793518 0.339522 -0.077813 11.00000 -1.50000 H56C 2 0.748014 0.419925 -0.065160 11.00000 -1.50000 AFIX 0 C57 1 0.455193 0.188638 0.064335 11.00000 0.02072 0.04049 = 0.04855 -0.00466 -0.01719 -0.00290 AFIX 23 H57A 2 0.412257 0.231880 0.057247 11.00000 -1.20000 H57B 2 0.463254 0.159188 0.035940 11.00000 -1.20000 AFIX 0 C58 1 0.418794 0.136317 0.115630 11.00000 0.03373 0.05221 = 0.05505 0.01562 -0.01769 -0.01367 AFIX 23 H58A 2 0.410397 0.164500 0.144712 11.00000 -1.20000 H58B 2 0.459466 0.091132 0.122649 11.00000 -1.20000 AFIX 0 C59 1 0.334019 0.109257 0.113102 11.00000 0.02722 0.06620 = 0.11265 0.02216 -0.02276 -0.00874 AFIX 23 H59A 2 0.293863 0.154660 0.105552 11.00000 -1.20000 H59B 2 0.342802 0.080925 0.084072 11.00000 -1.20000 AFIX 0 C60 1 0.296982 0.059544 0.161863 11.00000 0.05825 0.06997 = 0.14941 0.05473 -0.02520 -0.01741 AFIX 33 H60A 2 0.243094 0.043089 0.158539 11.00000 -1.50000 H60B 2 0.286655 0.087873 0.190543 11.00000 -1.50000 H60C 2 0.336295 0.014244 0.169293 11.00000 -1.50000 AFIX 0 C61 1 0.531430 0.270409 0.102736 11.00000 0.02595 0.05014 = 0.03904 -0.00232 -0.01409 0.00232 AFIX 23 H61A 2 0.520034 0.235911 0.137525 11.00000 -1.20000 H61B 2 0.587100 0.291248 0.098652 11.00000 -1.20000 AFIX 0 C62 1 0.464595 0.336065 0.102342 11.00000 0.05188 0.05146 = 0.04504 -0.01236 -0.00160 0.01741 AFIX 23 H62A 2 0.407464 0.316605 0.109699 11.00000 -1.20000 H62B 2 0.473251 0.370908 0.067618 11.00000 -1.20000 AFIX 0 C63 1 0.471951 0.379337 0.144806 11.00000 0.05014 0.04510 = 0.11883 -0.03476 -0.02219 0.00887 AFIX 23 H63A 2 0.469507 0.342488 0.178550 11.00000 -1.20000 H63B 2 0.527730 0.401762 0.135482 11.00000 -1.20000 AFIX 0 C64 1 0.404309 0.440733 0.151067 11.00000 0.14565 0.10784 = 0.12594 -0.03046 0.01170 -0.03603 AFIX 33 H64A 2 0.411989 0.467376 0.178011 11.00000 -1.50000 H64B 2 0.349033 0.418557 0.161621 11.00000 -1.50000 H64C 2 0.406552 0.477430 0.117769 11.00000 -1.50000 AFIX 0 MOLE 5 SAME 0.02 N1 > C16 N5 3 0.022349 0.135535 0.088702 11.00000 0.03077 0.02732 = 0.05580 -0.00154 -0.00365 0.00470 C65 1 0.012540 0.048610 0.109542 11.00000 0.03346 0.02710 = 0.07042 -0.00073 0.00474 -0.00127 AFIX 23 H65A 2 0.013357 0.023772 0.079657 11.00000 -1.20000 H65B 2 0.062067 0.025792 0.125259 11.00000 -1.20000 AFIX 0 C66 1 -0.068005 0.030569 0.149927 11.00000 0.07830 0.05422 = 0.09012 0.01142 0.01622 -0.03261 AFIX 23 H66A 2 -0.117345 0.060727 0.137186 11.00000 -1.20000 H66B 2 -0.064201 0.045387 0.182957 11.00000 -1.20000 AFIX 0 C67 1 -0.080866 -0.055848 0.160224 11.00000 0.04602 0.04912 = 0.12121 0.00719 -0.00951 -0.00993 AFIX 23 H67A 2 -0.025988 -0.086351 0.162295 11.00000 -1.20000 H67B 2 -0.120990 -0.070666 0.193902 11.00000 -1.20000 AFIX 0 C68 1 -0.114890 -0.071263 0.117268 11.00000 0.10336 0.05228 = 0.19861 -0.01134 -0.02130 -0.01597 AFIX 33 H68A 2 -0.122574 -0.126337 0.123026 11.00000 -1.50000 H68B 2 -0.075075 -0.056006 0.084058 11.00000 -1.50000 H68C 2 -0.169787 -0.041759 0.115980 11.00000 -1.50000 AFIX 0 C69 1 0.110081 0.142649 0.052411 11.00000 0.03480 0.03191 = 0.04861 0.00018 -0.00409 0.00375 AFIX 23 H69A 2 0.152456 0.110626 0.071128 11.00000 -1.20000 H69B 2 0.109511 0.120576 0.021521 11.00000 -1.20000 AFIX 0 C70 1 0.139636 0.221824 0.033348 11.00000 0.03231 0.03175 = 0.05123 -0.01011 0.00830 -0.00726 AFIX 23 H70A 2 0.152956 0.240713 0.062695 11.00000 -1.20000 H70B 2 0.093909 0.257139 0.019940 11.00000 -1.20000 AFIX 0 C71 1 0.218219 0.221171 -0.009907 11.00000 0.04812 0.03783 = 0.05777 0.00647 -0.00039 -0.00200 AFIX 23 H71A 2 0.203581 0.207035 -0.040589 11.00000 -1.20000 H71B 2 0.262055 0.182265 0.002458 11.00000 -1.20000 AFIX 0 C72 1 0.253050 0.300044 -0.025710 11.00000 0.06272 0.03969 = 0.08719 0.01175 -0.00334 -0.02047 AFIX 33 H72A 2 0.302449 0.299670 -0.054550 11.00000 -1.50000 H72B 2 0.270158 0.312756 0.004276 11.00000 -1.50000 H72C 2 0.209031 0.338623 -0.037059 11.00000 -1.50000 AFIX 0 C73 1 0.016078 0.175600 0.133916 11.00000 0.04211 0.04081 = 0.05943 -0.00368 0.00307 0.01169 AFIX 23 H73A 2 -0.041738 0.170906 0.155858 11.00000 -1.20000 H73B 2 0.022670 0.231051 0.119628 11.00000 -1.20000 AFIX 0 C74 1 0.080981 0.145769 0.169316 11.00000 0.07324 0.05812 = 0.05685 -0.00773 -0.02798 0.01994 AFIX 23 H74A 2 0.070671 0.092141 0.187437 11.00000 -1.20000 H74B 2 0.139151 0.145815 0.147608 11.00000 -1.20000 AFIX 0 C75 1 0.073991 0.195935 0.209645 11.00000 0.07569 0.07677 = 0.05745 0.01034 -0.01733 0.00728 AFIX 23 H75A 2 0.013988 0.201682 0.227992 11.00000 -1.20000 H75B 2 0.108201 0.170544 0.235982 11.00000 -1.20000 AFIX 0 C76 1 0.103607 0.271462 0.185274 11.00000 0.12524 0.07141 = 0.11774 -0.02605 -0.07332 0.00780 AFIX 33 H76A 2 0.098622 0.302325 0.212174 11.00000 -1.50000 H76B 2 0.068982 0.297140 0.159745 11.00000 -1.50000 H76C 2 0.163211 0.265911 0.167450 11.00000 -1.50000 AFIX 0 C77 1 -0.047332 0.171710 0.060175 11.00000 0.02631 0.03707 = 0.05774 0.00163 -0.00729 0.00221 AFIX 23 H77A 2 -0.038518 0.227140 0.047680 11.00000 -1.20000 H77B 2 -0.102023 0.167845 0.085722 11.00000 -1.20000 AFIX 0 C78 1 -0.056020 0.138864 0.013762 11.00000 0.03192 0.04093 = 0.06503 -0.02069 -0.00769 -0.00231 AFIX 23 H78A 2 -0.002113 0.141922 -0.012521 11.00000 -1.20000 H78B 2 -0.068359 0.084087 0.025488 11.00000 -1.20000 AFIX 0 C79 1 -0.127970 0.184606 -0.010632 11.00000 0.05303 0.06125 = 0.04745 -0.00758 -0.01235 -0.01468 AFIX 23 H79A 2 -0.180580 0.184117 0.016659 11.00000 -1.20000 H79B 2 -0.113720 0.238765 -0.023527 11.00000 -1.20000 AFIX 0 C80 1 -0.144390 0.153136 -0.055414 11.00000 0.07099 0.06158 = 0.06072 -0.02522 -0.00363 -0.00796 AFIX 33 H80A 2 -0.191482 0.184210 -0.069328 11.00000 -1.50000 H80B 2 -0.159196 0.099690 -0.042842 11.00000 -1.50000 H80C 2 -0.093147 0.155093 -0.083127 11.00000 -1.50000 AFIX 0 MOLE 6 SAME 0.02 N1 > C16 N6 3 0.470832 0.764891 0.439068 11.00000 0.03872 0.04971 = 0.04131 0.00522 -0.01549 -0.01198 C81 1 0.551023 0.801531 0.442924 11.00000 0.03516 0.05354 = 0.04372 -0.00920 -0.01173 0.00041 AFIX 23 H81A 2 0.536351 0.828459 0.472841 11.00000 -1.20000 H81B 2 0.595404 0.759848 0.450447 11.00000 -1.20000 AFIX 0 C82 1 0.587931 0.858528 0.393682 11.00000 0.02982 0.05706 = 0.05857 0.00975 0.00095 -0.01205 AFIX 23 H82A 2 0.544404 0.900373 0.384851 11.00000 -1.20000 H82B 2 0.607228 0.832095 0.363658 11.00000 -1.20000 AFIX 0 C83 1 0.663496 0.891445 0.405743 11.00000 0.03496 0.05903 = 0.11614 0.03706 -0.01957 -0.00198 AFIX 23 H83A 2 0.643208 0.916241 0.436479 11.00000 -1.20000 H83B 2 0.705863 0.848689 0.414939 11.00000 -1.20000 AFIX 0 C84 1 0.704968 0.948262 0.361205 11.00000 0.06774 0.07519 = 0.21202 0.01816 -0.07768 0.00426 AFIX 33 H84A 2 0.753374 0.966432 0.370476 11.00000 -1.50000 H84B 2 0.664048 0.991943 0.352990 11.00000 -1.50000 H84C 2 0.725002 0.924111 0.330596 11.00000 -1.50000 AFIX 0 C85 1 0.400258 0.827348 0.427166 11.00000 0.03413 0.03860 = 0.05229 -0.00231 -0.01918 0.00261 AFIX 23 H85A 2 0.419160 0.857453 0.391460 11.00000 -1.20000 H85B 2 0.349468 0.801686 0.426799 11.00000 -1.20000 AFIX 0 C86 1 0.373947 0.882705 0.464128 11.00000 0.04661 0.05454 = 0.05966 -0.02075 -0.02459 0.00787 AFIX 23 H86A 2 0.423769 0.908319 0.466202 11.00000 -1.20000 H86B 2 0.349441 0.854941 0.499655 11.00000 -1.20000 AFIX 0 C87 1 0.307321 0.942577 0.442777 11.00000 0.03914 0.05479 = 0.08051 -0.01580 -0.02245 -0.00095 AFIX 23 H87A 2 0.332385 0.969060 0.406993 11.00000 -1.20000 H87B 2 0.258301 0.916036 0.440506 11.00000 -1.20000 AFIX 0 C88 1 0.276416 1.001900 0.477277 11.00000 0.08759 0.07073 = 0.09182 -0.04986 0.02709 0.00757 AFIX 33 H88A 2 0.233653 1.038627 0.462657 11.00000 -1.50000 H88B 2 0.324507 1.029399 0.478742 11.00000 -1.50000 H88C 2 0.251163 0.975924 0.512676 11.00000 -1.50000 AFIX 0 C89 1 0.444314 0.714022 0.493029 11.00000 0.04927 0.07876 = 0.03964 0.02418 -0.01173 -0.00876 AFIX 23 H89A 2 0.493654 0.678676 0.501270 11.00000 -1.20000 H89B 2 0.428823 0.747125 0.519551 11.00000 -1.20000 AFIX 0 C90 1 0.370028 0.666643 0.497430 11.00000 0.07616 0.18237 = 0.11786 0.11554 -0.05164 -0.07915 AFIX 23 H90A 2 0.318026 0.701530 0.495048 11.00000 -1.20000 H90B 2 0.381496 0.639346 0.467746 11.00000 -1.20000 AFIX 0 C91 1 0.355042 0.609049 0.547830 11.00000 0.07544 0.25074 = 0.17240 0.14192 -0.05413 -0.05386 AFIX 23 H91A 2 0.348810 0.558219 0.540425 11.00000 -1.20000 H91B 2 0.404912 0.603984 0.564484 11.00000 -1.20000 AFIX 0 C92 1 0.282982 0.630472 0.582002 11.00000 0.24225 0.31300 = 0.07429 -0.03765 -0.01375 0.16614 AFIX 33 H92A 2 0.286814 0.605130 0.617926 11.00000 -1.50000 H92B 2 0.232674 0.615039 0.573153 11.00000 -1.50000 H92C 2 0.278377 0.686434 0.579153 11.00000 -1.50000 AFIX 0 C93 1 0.490845 0.721085 0.394387 11.00000 0.08393 0.05212 = 0.05115 -0.03194 -0.03051 -0.00498 AFIX 23 H93A 2 0.437695 0.701009 0.391947 11.00000 -1.20000 H93B 2 0.509314 0.757916 0.361327 11.00000 -1.20000 AFIX 0 C94 1 0.557564 0.655150 0.398341 11.00000 0.11105 0.07672 = 0.07732 -0.01487 -0.04072 0.04574 AFIX 23 H94A 2 0.541436 0.618973 0.432044 11.00000 -1.20000 H94B 2 0.612440 0.674892 0.397879 11.00000 -1.20000 AFIX 0 C95 1 0.568471 0.611609 0.352604 11.00000 0.14948 0.07411 = 0.10703 -0.00724 -0.04064 0.01329 AFIX 23 H95A 2 0.600885 0.561306 0.360599 11.00000 -1.20000 H95B 2 0.512155 0.602288 0.347332 11.00000 -1.20000 AFIX 0 C96 1 0.616436 0.661582 0.303317 11.00000 0.22848 0.09243 = 0.11875 -0.02995 0.04327 0.04069 AFIX 33 H96A 2 0.621639 0.636624 0.273361 11.00000 -1.50000 H96B 2 0.673239 0.668073 0.308254 11.00000 -1.50000 H96C 2 0.585184 0.712090 0.296733 11.00000 -1.50000 AFIX 0 MOLE 7 P1 5 0.063711 0.598664 0.456823 11.00000 0.03403 0.02418 = 0.03376 -0.00001 -0.00430 -0.00814 O1 4 0.081075 0.515967 0.450625 11.00000 0.06544 0.02316 = 0.05871 -0.00482 0.02992 -0.01205 O2 4 0.135421 0.622992 0.478603 11.00000 0.05059 0.05908 = 0.04442 0.02125 -0.02430 -0.02333 AFIX 147 H02 2 0.169742 0.647427 0.453882 11.00000 -1.50000 AFIX 0 O3 4 0.052617 0.655574 0.406994 11.00000 0.05174 0.04129 = 0.03400 0.01858 -0.02153 -0.02757 O4 4 -0.018538 0.605349 0.499423 11.00000 0.03797 0.01539 = 0.04617 -0.00128 0.00419 -0.00614 AFIX 147 H04 2 -0.035112 0.561270 0.512906 11.00000 -1.50000 AFIX 0 MOLE 8 SAME 0.02 P1 > O4 P2 5 0.244458 0.750381 0.362540 11.00000 0.02816 0.02430 = 0.04327 -0.00149 -0.00653 -0.00872 O5 4 0.237343 0.715104 0.419585 11.00000 0.07703 0.07770 = 0.05585 0.02354 -0.04220 -0.05075 O6 4 0.327631 0.727336 0.328843 11.00000 0.02471 0.03353 = 0.10476 -0.02528 -0.00011 -0.00400 O7 4 0.232569 0.839058 0.356380 11.00000 0.03055 0.02670 = 0.06321 -0.01812 0.01474 -0.00498 AFIX 147 H07 2 0.271197 0.859077 0.332405 11.00000 -1.50000 AFIX 0 O8 4 0.170784 0.725323 0.342011 11.00000 0.02802 0.03728 = 0.03139 0.00081 -0.00704 -0.01812 AFIX 147 H08 2 0.138736 0.698860 0.366965 11.00000 -1.50000 AFIX 0 MOLE 9 SAME 0.02 P1 > O4 P3 5 0.930570 0.405059 0.044931 11.00000 0.02735 0.02131 = 0.03346 0.00089 -0.00262 -0.00871 O9 4 0.861852 0.373669 0.023955 11.00000 0.05311 0.05055 = 0.02799 0.01198 -0.01681 -0.01658 AFIX 147 H09 2 0.836870 0.339803 0.047496 11.00000 -1.50000 AFIX 0 O10 4 0.909818 0.489156 0.045324 11.00000 0.04459 0.03040 = 0.05759 0.00039 0.01555 -0.00005 O11 4 1.015200 0.393500 0.005845 11.00000 0.04371 0.01035 = 0.04856 -0.00007 0.00599 -0.00191 AFIX 147 H011 2 1.028112 0.436010 -0.013430 11.00000 -1.50000 AFIX 0 O12 4 0.936399 0.356654 0.098521 11.00000 0.03625 0.05267 = 0.03405 0.00229 -0.01779 -0.02007 MOLE 10 SAME 0.02 P1 > O4 P4 5 0.752767 0.248237 0.142632 11.00000 0.02437 0.02780 = 0.03398 0.00320 -0.00419 -0.01008 O13 4 0.746262 0.297493 0.089672 11.00000 0.04099 0.05637 = 0.04348 0.01303 -0.01932 -0.02354 O14 4 0.825090 0.275726 0.163582 11.00000 0.02685 0.04407 = 0.02743 0.00470 -0.00307 -0.01312 AFIX 147 H014 2 0.858325 0.300590 0.138430 11.00000 -1.50000 AFIX 0 O15 4 0.768172 0.163468 0.142306 11.00000 0.03330 0.03262 = 0.04984 -0.01300 0.00174 -0.00167 O16 4 0.671173 0.263170 0.183078 11.00000 0.03242 0.02907 = 0.06706 -0.00833 0.00452 -0.00726 AFIX 147 H016 2 0.653627 0.220943 0.200462 11.00000 -1.50000 AFIX 0 MOLE 11 SAME 0.02 P1 > O4 P5 5 0.591654 0.073536 0.225624 11.00000 0.03472 0.05898 = 0.05912 0.01600 -0.02006 -0.02566 O17 4 0.689043 0.058462 0.209548 11.00000 0.04814 0.04153 = 0.06566 0.00074 -0.00842 -0.02051 AFIX 147 H017 2 0.708779 0.095647 0.186626 11.00000 -1.50000 AFIX 0 O18 4 0.570070 0.157525 0.218384 11.00000 0.02554 0.07562 = 0.15438 -0.00217 0.01646 0.00554 O19 4 0.563311 0.028531 0.280990 11.00000 0.06006 0.08716 = 0.04533 0.01689 -0.02284 -0.02387 O20 4 0.550433 0.044157 0.188037 11.00000 0.11762 0.18907 = 0.08566 0.07912 -0.06831 -0.12375 AFIX 147 H020 2 0.508612 0.019591 0.205088 11.00000 -1.50000 AFIX 0 MOLE 12 SAME 0.02 P1 > O4 P6 5 0.426567 0.897386 0.267719 11.00000 0.04901 0.10653 = 0.06840 0.04330 -0.03653 -0.05981 O21 4 0.454245 0.940270 0.212939 11.00000 0.06071 0.09343 = 0.05075 0.02958 -0.02678 -0.05157 O22 4 0.496932 0.895632 0.297307 11.00000 0.11039 0.12457 = 0.10695 -0.00528 -0.02805 -0.02405 AFIX 147 H022 2 0.543988 0.897754 0.276239 11.00000 -1.50000 AFIX 0 O23 4 0.429413 0.810774 0.266166 11.00000 0.03685 0.12742 = 0.21702 0.06487 0.04124 -0.01610 AFIX 147 H023 2 0.382295 0.793718 0.281585 11.00000 -1.50000 AFIX 0 O24 4 0.338350 0.923506 0.292208 11.00000 0.12437 0.04508 = 0.06012 -0.02037 0.01456 -0.03652 MOLE 13 C97 1 0.514029 0.138515 0.884101 11.00000 0.08747 0.26593 = 0.06806 -0.05746 -0.03615 0.06546 AFIX 23 H97A 2 0.475056 0.122802 0.865055 11.00000 -1.20000 H97B 2 0.567376 0.151585 0.858698 11.00000 -1.20000 AFIX 0 CL1 6 0.536391 0.062034 0.931917 11.00000 0.15413 0.15055 = 0.10543 -0.02502 -0.04180 -0.02575 CL2 6 0.467746 0.220609 0.908291 11.00000 0.13346 0.16710 = 0.12376 -0.06333 -0.03322 0.00116 MOLE 14 SAME 0.02 C97 > CL2 C98 1 0.867958 0.545138 0.422382 11.00000 0.04568 0.09097 = 0.03484 -0.00037 -0.01160 -0.00030 AFIX 23 H98A 2 0.868522 0.500206 0.451524 11.00000 -1.20000 H98B 2 0.910570 0.579522 0.424054 11.00000 -1.20000 AFIX 0 CL3 6 0.767569 0.594194 0.429848 11.00000 0.06467 0.07575 = 0.09744 -0.02070 -0.00051 -0.00069 CL4 6 0.895760 0.513683 0.362695 11.00000 0.09050 0.08855 = 0.06597 -0.03415 -0.01027 0.00351 MOLE 15 SAME 0.02 C97 > CL2 C99 1 0.328989 0.142614 0.785073 11.00000 0.15783 0.12903 = 0.18609 -0.08248 -0.14350 0.06813 AFIX 23 H99A 2 0.385250 0.150047 0.761564 11.00000 -1.20000 H99B 2 0.321662 0.086691 0.794895 11.00000 -1.20000 AFIX 0 CL5 6 0.250441 0.188267 0.752487 11.00000 0.12270 0.12972 = 0.13369 -0.01403 -0.05153 -0.00327 CL6 6 0.325406 0.179050 0.841823 11.00000 0.13302 0.13997 = 0.14214 -0.05583 -0.05179 0.02026 MOLE 16 SAME 0.02 C97 > CL2 C100 1 0.491624 0.127476 0.387865 11.00000 0.11807 0.07951 = 0.09493 -0.04266 -0.02644 -0.00468 AFIX 23 H10C 2 0.433792 0.122761 0.382789 11.00000 -1.20000 H10D 2 0.532485 0.122904 0.354878 11.00000 -1.20000 AFIX 0 CL7 6 0.515880 0.056695 0.437593 11.00000 0.13956 0.11872 = 0.11004 -0.02224 -0.03230 -0.02077 CL8 6 0.496678 0.217158 0.404033 11.00000 0.18854 0.15031 = 0.14537 -0.04118 -0.05688 0.00622 MOLE 17 SAME 0.02 C97 > CL2 C101 1 0.212460 0.867387 0.228218 11.00000 0.06870 0.05451 = 0.05482 0.00181 -0.03097 0.00234 AFIX 23 H10E 2 0.257560 0.893414 0.235976 11.00000 -1.20000 H10F 2 0.204153 0.818830 0.254323 11.00000 -1.20000 AFIX 0 CL9 6 0.244821 0.846387 0.166061 11.00000 0.13835 0.11489 = 0.09172 -0.02389 -0.02237 -0.03566 CL10 6 0.116600 0.927295 0.233932 11.00000 0.07764 0.09469 = 0.11253 0.02404 -0.02351 -0.01229 MOLE 18 SAME 0.02 C97 > CL2 C102 1 0.124726 0.453893 0.083010 11.00000 0.04690 0.07868 = 0.04241 -0.01369 -0.01792 -0.00420 AFIX 23 H10E 2 0.086793 0.415473 0.081020 11.00000 -1.20000 H10F 2 0.124409 0.496349 0.052262 11.00000 -1.20000 AFIX 0 CL11 6 0.228297 0.410804 0.081411 11.00000 0.08186 0.09260 = 0.09978 -0.02411 -0.00276 -0.00117 CL12 6 0.086329 0.490264 0.140832 11.00000 0.05690 0.06326 = 0.06293 -0.01893 -0.00071 -0.00940 MOLE 19 SAME 0.02 C97 > CL2 C103 1 0.218211 0.863341 0.723385 11.00000 0.10032 0.09218 = 0.05073 0.02286 -0.04479 -0.01933 AFIX 23 H10G 2 0.205347 0.822810 0.755193 11.00000 -1.20000 H10H 2 0.248308 0.902774 0.731756 11.00000 -1.20000 AFIX 0 CL13 6 0.123754 0.905348 0.704956 11.00000 0.08674 0.07694 = 0.08542 0.00131 -0.02648 0.00055 CL14 6 0.283739 0.822854 0.672577 11.00000 0.09244 0.10648 = 0.11253 -0.02500 -0.02930 -0.00962 MOLE 20 SAME 0.02 C97 > CL2 C104 1 0.369104 0.195894 0.262858 11.00000 0.07567 0.29200 = 0.05851 -0.06531 -0.00869 -0.00700 AFIX 23 H10I 2 0.428341 0.200386 0.243057 11.00000 -1.20000 H10J 2 0.357957 0.140741 0.271704 11.00000 -1.20000 AFIX 0 CL15 6 0.299580 0.246765 0.224076 11.00000 0.12512 0.14618 = 0.14401 -0.03422 -0.02057 -0.00692 CL16 6 0.356957 0.231410 0.321099 11.00000 0.24907 0.36615 = 0.25384 -0.17411 -0.07104 0.00721 HKLF 4 Covalent radii and connectivity table for 01SOT061 in P-1 C 0.770 H 0.320 N 0.700 O 0.660 P 1.100 CL 0.990 N1 - C13 C9 C5 C1 C1 - C2 N1 C2 - C1 C3 C3 - C4 C2 C4 - C3 C5 - C6 N1 C6 - C5 C7 C7 - C6 C8 C8 - C7 C9 - N1 C10 C10 - C11 C9 C11 - C12 C10 C12 - C11 C13 - N1 C14 C14 - C13 C15 C15 - C16 C14 C16 - C15 N2 - C29 C25 C21 C17 C17 - C18 N2 C18 - C17 C19 C19 - C20 C18 C20 - C19 C21 - C22 N2 C22 - C21 C23 C23 - C24 C22 C24 - C23 C25 - N2 C26 C26 - C25 C27 C27 - C28 C26 C28 - C27 C29 - N2 C30 C30 - C29 C31 C31 - C32 C30 C32 - C31 N3 - C41 C45 C37 C33 C33 - C34 N3 C34 - C33 C35 C35 - C36 C34 C36 - C35 C37 - C38 N3 C38 - C37 C39 C39 - C38 C40 C40 - C39 C41 - N3 C42 C42 - C43 C41 C43 - C44 C42 C44 - C43 C45 - C46 N3 C46 - C45 C47 C47 - C48 C46 C48 - C47 N4 - C57 C61 C53 C49 C49 - C50 N4 C50 - C49 C51 C51 - C52 C50 C52 - C51 C53 - C54 N4 C54 - C53 C55 C55 - C56 C54 C56 - C55 C57 - C58 N4 C58 - C57 C59 C59 - C60 C58 C60 - C59 C61 - C62 N4 C62 - C61 C63 C63 - C64 C62 C64 - C63 N5 - C77 C73 C69 C65 C65 - C66 N5 C66 - C65 C67 C67 - C68 C66 C68 - C67 C69 - C70 N5 C70 - C69 C71 C71 - C70 C72 C72 - C71 C73 - N5 C74 C74 - C75 C73 C75 - C76 C74 C76 - C75 C77 - N5 C78 C78 - C77 C79 C79 - C80 C78 C80 - C79 N6 - C93 C89 C85 C81 C81 - C82 N6 C82 - C81 C83 C83 - C84 C82 C84 - C83 C85 - C86 N6 C86 - C85 C87 C87 - C88 C86 C88 - C87 C89 - C90 N6 C90 - C91 C89 C91 - C92 C90 C92 - C91 C93 - C94 N6 C94 - C93 C95 C95 - C96 C94 C96 - C95 P1 - O1 O3 O2 O4 O1 - P1 O2 - P1 O3 - P1 O4 - P1 P2 - O5 O6 O7 O8 O5 - P2 O6 - P2 O7 - P2 O8 - P2 P3 - O10 O12 O11 O9 O9 - P3 O10 - P3 O11 - P3 O12 - P3 P4 - O15 O13 O16 O14 O13 - P4 O14 - P4 O15 - P4 O16 - P4 P5 - O18 O19 O20 O17 O17 - P5 O18 - P5 O19 - P5 O20 - P5 P6 - O21 O24 O22 O23 O21 - P6 O22 - P6 O23 - P6 O24 - P6 C97 - Cl1 Cl2 Cl1 - C97 Cl2 - C97 C98 - Cl3 Cl4 Cl3 - C98 Cl4 - C98 C99 - Cl5 Cl6 Cl5 - C99 Cl6 - C99 C100 - Cl7 Cl8 Cl7 - C100 Cl8 - C100 C101 - Cl9 Cl10 Cl9 - C101 Cl10 - C101 C102 - Cl11 Cl12 Cl11 - C102 Cl12 - C102 C103 - Cl13 Cl14 Cl13 - C103 Cl14 - C103 C104 - Cl15 Cl16 Cl15 - C104 Cl16 - C104 Operators for generating equivalent atoms: $1 -x, -y+1, -z+1 $2 -x+2, -y+1, -z $3 x, y-1, z $4 x, y+1, z 61449 Reflections read, of which 6598 rejected -17 =< h =< 17, -19 =< k =< 19, -29 =< l =< 29, Max. 2-theta = 46.51 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) -2 1 0 94.18 0.68 2 593.66 -2 2 0 95.89 1.08 2 102.73 -1 3 0 432.74 11.21 3 67.72 0 3 0 2669.44 36.72 5 623.64 -3 -5 1 117.22 2.00 5 14.90 -3 -4 1 62.02 0.86 5 9.42 0 -3 1 40.29 0.81 5 5.75 -2 -2 1 21.36 0.42 6 3.68 1 -2 1 16.25 0.62 2 10.64 2 -2 1 13.47 0.80 2 10.18 -2 2 1 24.44 1.06 2 13.78 2 2 1 9.87 0.31 5 3.69 -1 3 1 21.48 0.85 3 4.96 0 3 1 3.77 0.33 6 1.69 -5 -11 2 123.74 1.92 5 16.60 -5 -9 2 313.68 1.59 6 40.77 -9 -8 2 46.14 2.01 3 15.95 -4 -7 2 113.39 1.06 7 11.66 -3 -7 2 310.37 3.53 6 34.53 -5 -6 2 63.59 1.00 7 6.52 -4 -6 2 204.95 1.05 7 21.38 -3 -6 2 135.51 0.93 6 17.89 -5 -5 2 56.84 0.83 8 4.68 -3 -5 2 1401.32 1.63 7 620.44 -2 -5 2 2807.62 10.73 6 578.32 -2 -3 2 3306.72 50.96 5 481.55 -1 -2 2 382.62 3.89 5 71.52 0 -2 2 143.19 0.55 4 140.76 1 -2 2 56.73 0.68 2 55.97 -2 -1 2 11.70 0.40 5 2.03 -2 0 2 1165.32 39.57 2 568.76 3 0 2 254.59 8.67 2 53.29 -2 1 2 22.71 0.98 2 15.03 3 1 2 143.87 4.71 2 39.38 -1 2 2 61.93 0.66 2 96.08 2 2 2 166.82 0.64 4 113.37 0 3 2 37.96 0.70 5 7.04 1 3 2 1004.19 15.49 6 181.94 -1 -4 3 133.84 1.48 6 12.19 -1 -1 3 11.48 0.28 5 3.12 1 -1 3 6.61 0.50 2 5.01 -1 0 3 2.98 0.24 6 1.29 0 2 3 9.44 0.32 3 4.74 1 2 3 5.24 0.48 2 4.70 -4 -12 4 266.78 3.65 5 34.39 -3 -10 4 298.89 1.97 5 43.39 -10 -7 4 27.15 2.26 2 21.65 -2 -7 4 222.80 1.26 6 27.20 -2 -6 4 254.28 0.91 6 41.22 -7 -5 4 281.54 1.70 3 162.77 ** etc. ** 86 Inconsistent equivalents 20248 Unique reflections, of which 0 suppressed R(int) = 0.0957 R(sigma) = 0.1186 Friedel opposites merged Maximum memory for data reduction = 16355 / 202537 Default effective X-H distances for T = -153.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. Least-squares cycle 1 Maximum vector length = 200 Memory required = 21108 / 1584087 wR2 = 0.4807 before cycle 1 for 20248 data and 1417 / 1417 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 0.8400 1.7000 -0.8600 0.0100 DFIX H016 O16 1.7759 1.7000 0.0759 0.0100 DFIX H09 O13 0.0925 0.0200 SAME/SADI P5 O18 P4 O14 etc. 0.0659 0.0200 SAME/SADI P2 O8 P6 O24 etc. 0.0807 0.0200 SAME/SADI C95 C96 C47 C48 etc. 0.0654 0.0200 SAME/SADI C3 C4 C67 C68 0.0616 0.0200 SAME/SADI P6 O21 P3 O9 0.1159 0.0200 SAME/SADI C91 C92 C43 C44 etc. 0.1251 0.0400 SAME/SADI C90 C92 C42 C44 0.1246 0.0400 SAME/SADI C73 C77 C89 C93 0.1849 0.0400 SAME/SADI O18 O19 O22 O23 etc. 0.1677 0.0400 SAME/SADI O22 O24 O18 O20 -0.0211 0.0040 ISOR U11 Cl1 -0.0175 0.0040 ISOR U22 Cl1 0.0276 0.0040 ISOR U33 Cl1 0.0150 0.0040 ISOR U13 Cl1 0.0157 0.0040 ISOR U12 Cl1 -0.0312 0.0040 ISOR U22 Cl2 0.0122 0.0040 ISOR U33 Cl2 0.0367 0.0040 ISOR U23 Cl2 0.0169 0.0040 ISOR U11 Cl3 -0.0158 0.0040 ISOR U33 Cl3 -0.0159 0.0040 ISOR U13 Cl3 0.0145 0.0040 ISOR U33 Cl4 0.0184 0.0040 ISOR U23 Cl4 0.0260 0.0040 ISOR U13 Cl5 0.0298 0.0040 ISOR U23 Cl6 0.0251 0.0040 ISOR U13 Cl6 -0.0303 0.0040 ISOR U12 Cl6 -0.0188 0.0040 ISOR U11 Cl7 -0.0311 0.0040 ISOR U11 Cl8 0.0121 0.0040 ISOR U33 Cl8 0.0252 0.0040 ISOR U13 Cl8 -0.0181 0.0040 ISOR U12 Cl8 -0.0260 0.0040 ISOR U11 Cl9 0.0206 0.0040 ISOR U33 Cl9 0.0272 0.0040 ISOR U12 Cl9 0.0230 0.0040 ISOR U11 Cl10 -0.0438 0.0040 ISOR U23 Cl10 -0.0161 0.0040 ISOR U13 Cl11 -0.0179 0.0040 ISOR U23 Cl13 0.0137 0.0040 ISOR U11 Cl15 0.0224 0.0040 ISOR U11 Cl16 -0.0947 0.0040 ISOR U22 Cl16 0.0176 0.0040 ISOR U33 Cl16 0.1209 0.0040 ISOR U23 Cl16 0.0164 0.0040 ISOR U13 Cl16 -0.0277 0.0040 ISOR U12 Cl16 -0.0171 0.0040 ISOR U23 O22 0.0154 0.0040 ISOR U12 O22 Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 14. 0. 744. 0. 0. 0. 0. 0. 102. 0. rms sigma 0.000 0.012 0.000 0.032 0.000 0.000 0.000 0.000 0.000 0.004 0.000 rms deviation 0.000 0.232 0.000 0.037 0.000 0.000 0.000 0.000 0.000 0.021 0.000 GooF = S = 1.575; Restrained GooF = 1.927 for 860 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17513 0.00099 -0.129 OSF 1032 0.16937 0.04648 3.644 tors H09 1412 0.25677 0.00680 1.132 U11 Cl16 1413 0.35839 0.00698 -1.113 U22 Cl16 1415 -0.16670 0.00477 1.554 U23 Cl16 Mean shift/esd = 0.069 Maximum = 3.644 for tors H09 Max. shift = 0.163 A for H09 Max. dU =-0.012 for C48 Largest correlation matrix elements -0.678 U13 C99 / U11 C99 -0.631 U23 C12 / U33 C12 0.549 U23 C91 / U22 C91 -0.670 z C99 / x C99 -0.605 U12 C46 / U11 C46 -0.536 U13 O20 / U23 O20 -0.664 U12 C10 / U11 C10 -0.605 U12 C10 / U22 C10 0.534 U23 C91 / U33 C91 -0.656 U13 C99 / U33 C99 -0.599 U12 C11 / U22 C11 -0.532 U12 P6 / U11 P6 -0.655 U23 C12 / U22 C12 -0.595 y C48 / x C48 -0.532 U12 C46 / U22 C46 -0.651 U12 O20 / U11 O20 -0.594 U12 C99 / U23 C99 -0.529 x C92 / z C91 -0.646 U12 C11 / U11 C11 -0.562 y C90 / x C90 -0.525 U12 C90 / U22 C90 -0.646 U12 O20 / U22 O20 -0.561 y O20 / x O20 -0.522 y C46 / x C46 Idealized hydrogen atom generation before cycle 2 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1A 0.1908 0.4331 0.2715 23 0.990 0.001 C1 C2 N1 H1B 0.2560 0.4048 0.3102 23 0.990 0.000 C1 C2 N1 H2A 0.0783 0.4412 0.3440 23 0.990 0.001 C2 C1 C3 H2B 0.1436 0.4134 0.3829 23 0.990 0.000 C2 C1 C3 H3A 0.1137 0.3201 0.3136 23 0.990 0.000 C3 C4 C2 H3B 0.1720 0.2923 0.3565 23 0.990 0.000 C3 C4 C2 H4A 0.0383 0.2407 0.3888 33 0.980 0.001 C4 C3 H4A H4B -0.0086 0.3254 0.3812 33 0.980 0.000 C4 C3 H4A H4C 0.0493 0.2991 0.4243 33 0.980 0.001 C4 C3 H4A H5A 0.0953 0.5633 0.3251 23 0.990 0.002 C5 C6 N1 H5B 0.1531 0.6280 0.2883 23 0.990 0.002 C5 C6 N1 H6A 0.0784 0.5169 0.2557 23 0.990 0.001 C6 C5 C7 H6B 0.1491 0.5686 0.2167 23 0.990 0.001 C6 C5 C7 H7A -0.0073 0.6327 0.2685 23 0.990 0.003 C7 C6 C8 H7B 0.0057 0.6152 0.2110 23 0.990 0.003 C7 C6 C8 H8A 0.0182 0.7466 0.2070 33 0.980 0.001 C8 C7 H8A H8B 0.1062 0.7083 0.1792 33 0.980 0.003 C8 C7 H8A H8C 0.0959 0.7248 0.2369 33 0.980 0.002 C8 C7 H8A H9A 0.2771 0.5277 0.2248 23 0.990 0.000 C9 N1 C10 H9B 0.3440 0.5119 0.2625 23 0.990 0.001 C9 N1 C10 H10A 0.2618 0.6594 0.2263 23 0.990 0.001 C10 C11 C9 H10B 0.3156 0.6468 0.2715 23 0.990 0.000 C10 C11 C9 H11A 0.3935 0.6054 0.1749 23 0.990 0.000 C11 C12 C10 H11B 0.3861 0.6940 0.1791 23 0.990 0.002 C11 C12 C10 H12A 0.5144 0.6382 0.1908 33 0.980 0.004 C12 C11 H12A H12B 0.4709 0.5751 0.2386 33 0.980 0.003 C12 C11 H12A H12C 0.4627 0.6635 0.2437 33 0.980 0.002 C12 C11 H12A H13A 0.1925 0.5238 0.3801 23 0.990 0.001 C13 N1 C14 H13B 0.2522 0.5892 0.3463 23 0.990 0.001 C13 N1 C14 H14A 0.3706 0.5016 0.3433 23 0.990 0.002 C14 C13 C15 H14B 0.3123 0.4323 0.3726 23 0.990 0.002 C14 C13 C15 H15A 0.3293 0.5586 0.4203 23 0.990 0.003 C15 C16 C14 H15B 0.2749 0.4867 0.4495 23 0.990 0.003 C15 C16 C14 H16A 0.4075 0.4709 0.4744 33 0.980 0.001 C16 C15 H16A H16B 0.4548 0.4758 0.4146 33 0.980 0.001 C16 C15 H16A H16C 0.4002 0.4043 0.4443 33 0.980 0.002 C16 C15 H16A H17A 0.9543 0.9864 0.3908 23 0.990 0.002 C17 C18 N2 H17B 0.9913 0.9835 0.4420 23 0.990 0.002 C17 C18 N2 H18A 1.0914 0.9624 0.3430 23 0.990 0.001 C18 C17 C19 H18B 1.1302 0.9537 0.3945 23 0.990 0.000 C18 C17 C19 H19A 1.0463 1.0941 0.3462 23 0.990 0.001 C19 C20 C18 H19B 1.0810 1.0858 0.3990 23 0.990 0.002 C19 C20 C18 H20A 1.1782 1.1463 0.3278 33 0.980 0.003 C20 C19 H20A H20B 1.1858 1.0741 0.3000 33 0.980 0.003 C20 C19 H20A H20C 1.2207 1.0651 0.3527 33 0.980 0.002 C20 C19 H20A H21A 1.0448 0.7764 0.4657 23 0.990 0.001 C21 C22 N2 H21B 1.1109 0.8347 0.4290 23 0.990 0.001 C21 C22 N2 H22A 1.0131 0.8593 0.5279 23 0.990 0.001 C22 C21 C23 H22B 1.0851 0.9128 0.4917 23 0.990 0.001 C22 C21 C23 H23A 1.1185 0.7532 0.5370 23 0.990 0.000 C23 C24 C22 H23B 1.1901 0.8075 0.5016 23 0.990 0.000 C23 C24 C22 H24A 1.1926 0.7986 0.5908 33 0.980 0.000 C24 C23 H24A H24B 1.0945 0.8293 0.6021 33 0.980 0.000 C24 C23 H24A H24C 1.1641 0.8855 0.5665 33 0.980 0.000 C24 C23 H24A H25A 0.8573 0.9029 0.4466 23 0.990 0.001 C25 N2 C26 H25B 0.9017 0.8840 0.4961 23 0.990 0.000 C25 N2 C26 H26A 0.9107 0.7479 0.4906 23 0.990 0.001 C26 C25 C27 H26B 0.8517 0.7724 0.4478 23 0.990 0.001 C26 C25 C27 H27A 0.8020 0.7962 0.5541 23 0.990 0.001 C27 C28 C26 H27B 0.7436 0.8256 0.5115 23 0.990 0.001 C27 C28 C26 H28A 0.7004 0.7102 0.5655 33 0.980 0.000 C28 C27 H28A H28B 0.7924 0.6690 0.5474 33 0.980 0.001 C28 C27 H28A H28C 0.7317 0.6994 0.5061 33 0.980 0.001 C28 C27 H28A H29A 0.9821 0.7844 0.3921 23 0.990 0.001 C29 N2 C30 H29B 1.0489 0.8442 0.3585 23 0.990 0.001 C29 N2 C30 H30A 0.9457 0.9253 0.3249 23 0.990 0.001 C30 C29 C31 H30B 0.8712 0.8808 0.3663 23 0.990 0.001 C30 C29 C31 H31A 0.8966 0.8516 0.2789 23 0.990 0.001 C31 C32 C30 H31B 0.9855 0.8086 0.2893 23 0.990 0.002 C31 C32 C30 H32A 0.8860 0.7192 0.3049 33 0.980 0.002 C32 C31 H32A H32B 0.8241 0.7632 0.3467 33 0.980 0.002 C32 C31 H32A H32C 0.9125 0.7209 0.3589 33 0.980 0.001 C32 C31 H32A H33A 0.8164 0.3847 0.2127 23 0.990 0.002 C33 C34 N3 H33B 0.8811 0.4434 0.1750 23 0.990 0.002 C33 C34 N3 H34A 0.8146 0.4500 0.2820 23 0.990 0.001 C34 C33 C35 H34B 0.8860 0.5022 0.2438 23 0.990 0.001 C34 C33 C35 H35A 0.9775 0.3858 0.2350 23 0.990 0.004 C35 C36 C34 H35B 0.9583 0.4033 0.2930 23 0.990 0.004 C35 C36 C34 H36A 0.9458 0.2740 0.2962 33 0.980 0.001 C36 C35 H36A H36B 0.8743 0.2964 0.2614 33 0.980 0.003 C36 C35 H36A H36C 0.8555 0.3137 0.3194 33 0.980 0.003 C36 C35 H36A H37A 0.7308 0.6108 0.1699 23 0.990 0.000 C37 C38 N3 H37B 0.7832 0.5874 0.2158 23 0.990 0.000 C37 C38 N3 H38A 0.8551 0.5882 0.1084 23 0.990 0.001 C38 C37 C39 H38B 0.9077 0.5650 0.1545 23 0.990 0.000 C38 C37 C39 H39A 0.8731 0.6921 0.1733 23 0.990 0.001 C39 C38 C40 H39B 0.8245 0.7149 0.1253 23 0.990 0.001 C39 C38 C40 H40A 0.9621 0.7592 0.0981 33 0.980 0.001 C40 C39 H40A H40B 0.9555 0.6943 0.0664 33 0.980 0.001 C40 C39 H40A H40C 1.0035 0.6737 0.1146 33 0.980 0.001 C40 C39 H40A H41A 0.7342 0.4189 0.1470 23 0.990 0.000 C41 N3 C42 H41B 0.7944 0.4839 0.1132 23 0.990 0.000 C41 N3 C42 H42A 0.6131 0.5053 0.1426 23 0.990 0.001 C42 C43 C41 H42B 0.6714 0.5745 0.1128 23 0.990 0.001 C42 C43 C41 H43A 0.7208 0.5102 0.0419 23 0.990 0.001 C43 C44 C42 H43B 0.6619 0.4418 0.0716 23 0.990 0.001 C43 C44 C42 H44A 0.5973 0.5230 0.0082 33 0.980 0.001 C44 C43 H44A H44B 0.5998 0.5949 0.0346 33 0.980 0.001 C44 C43 H44A H44C 0.5404 0.5269 0.0649 33 0.980 0.000 C44 C43 H44A H45A 0.6915 0.4954 0.2644 23 0.990 0.003 C45 C46 N3 H45B 0.6326 0.5174 0.2220 23 0.990 0.003 C45 C46 N3 H46A 0.6904 0.3675 0.2652 23 0.990 0.004 C46 C45 C47 H46B 0.6399 0.3861 0.2181 23 0.990 0.003 C46 C45 C47 H47A 0.5718 0.4109 0.3237 23 0.990 0.004 C47 C48 C46 H47B 0.5233 0.4489 0.2771 23 0.990 0.004 C47 C48 C46 H48A 0.4642 0.3388 0.3235 33 0.980 0.010 C48 C47 H48A H48B 0.5541 0.2906 0.3122 33 0.980 0.006 C48 C47 H48A H48C 0.5066 0.3282 0.2651 33 0.980 0.006 C48 C47 H48A H49A 0.6610 0.1821 0.0723 23 0.990 0.001 C49 C50 N4 H49B 0.5901 0.1291 0.1095 23 0.990 0.001 C49 C50 N4 H50A 0.6538 0.1284 0.0010 23 0.990 0.002 C50 C49 C51 H50B 0.5772 0.0788 0.0357 23 0.990 0.002 C50 C49 C51 H51A 0.7454 0.0623 0.0585 23 0.990 0.000 C51 C52 C50 H51B 0.6691 0.0129 0.0932 23 0.990 0.001 C51 C52 C50 H52A 0.7589 -0.0602 0.0379 33 0.980 0.001 C52 C51 H52A H52B 0.7454 0.0042 -0.0122 33 0.980 0.001 C52 C51 H52A H52C 0.6679 -0.0443 0.0218 33 0.980 0.001 C52 C51 H52A H53A 0.5665 0.2349 -0.0194 23 0.990 0.004 C53 C54 N4 H53B 0.5176 0.3099 -0.0002 23 0.990 0.004 C53 C54 N4 H54A 0.6921 0.2672 0.0013 23 0.990 0.003 C54 C53 C55 H54B 0.6416 0.3459 0.0145 23 0.990 0.003 C54 C53 C55 H55A 0.6627 0.3028 -0.0852 23 0.990 0.004 C55 C56 C54 H55B 0.6173 0.3826 -0.0717 23 0.990 0.004 C55 C56 C54 H56A 0.7539 0.4003 -0.1215 33 0.980 0.000 C56 C55 H56A H56B 0.7935 0.3398 -0.0777 33 0.980 0.003 C56 C55 H56A H56C 0.7477 0.4201 -0.0651 33 0.980 0.003 C56 C55 H56A H57A 0.4123 0.2318 0.0572 23 0.990 0.001 C57 C58 N4 H57B 0.4633 0.1591 0.0360 23 0.990 0.001 C57 C58 N4 H58A 0.4103 0.1646 0.1447 23 0.990 0.002 C58 C57 C59 H58B 0.4595 0.0912 0.1228 23 0.990 0.002 C58 C57 C59 H59A 0.2938 0.1545 0.1055 23 0.990 0.002 C59 C60 C58 H59B 0.3429 0.0808 0.0840 23 0.990 0.002 C59 C60 C58 H60A 0.2432 0.0429 0.1585 33 0.980 0.001 C60 C59 H60A H60B 0.2868 0.0877 0.1905 33 0.980 0.000 C60 C59 H60A H60C 0.3365 0.0141 0.1692 33 0.980 0.001 C60 C59 H60A H61A 0.5201 0.2360 0.1375 23 0.990 0.001 C61 C62 N4 H61B 0.5871 0.2914 0.0986 23 0.990 0.001 C61 C62 N4 H62A 0.4075 0.3165 0.1097 23 0.990 0.001 C62 C61 C63 H62B 0.4733 0.3709 0.0676 23 0.990 0.001 C62 C61 C63 H63A 0.4695 0.3425 0.1785 23 0.990 0.000 C63 C64 C62 H63B 0.5277 0.4017 0.1355 23 0.990 0.001 C63 C64 C62 H64A 0.4123 0.4674 0.1781 33 0.980 0.002 C64 C63 H64A H64B 0.3491 0.4187 0.1617 33 0.980 0.002 C64 C63 H64A H64C 0.4067 0.4776 0.1178 33 0.980 0.001 C64 C63 H64A H65A 0.0132 0.0238 0.0797 23 0.990 0.001 C65 C66 N5 H65B 0.0620 0.0258 0.1253 23 0.990 0.001 C65 C66 N5 H66A -0.1174 0.0607 0.1373 23 0.990 0.001 C66 C65 C67 H66B -0.0642 0.0453 0.1830 23 0.990 0.001 C66 C65 C67 H67A -0.0260 -0.0864 0.1622 23 0.990 0.002 C67 C68 C66 H67B -0.1209 -0.0708 0.1939 23 0.990 0.002 C67 C68 C66 H68A -0.1227 -0.1263 0.1230 33 0.980 0.001 C68 C67 H68A H68B -0.0752 -0.0559 0.0841 33 0.980 0.001 C68 C67 H68A H68C -0.1699 -0.0417 0.1161 33 0.980 0.002 C68 C67 H68A H69A 0.1524 0.1105 0.0711 23 0.990 0.001 C69 C70 N5 H69B 0.1094 0.1206 0.0215 23 0.990 0.001 C69 C70 N5 H70A 0.1530 0.2407 0.0627 23 0.990 0.001 C70 C69 C71 H70B 0.0940 0.2572 0.0199 23 0.990 0.001 C70 C69 C71 H71A 0.2036 0.2070 -0.0406 23 0.990 0.000 C71 C70 C72 H71B 0.2621 0.1822 0.0024 23 0.990 0.000 C71 C70 C72 H72A 0.3025 0.2996 -0.0545 33 0.980 0.000 C72 C71 H72A H72B 0.2702 0.3126 0.0043 33 0.980 0.000 C72 C71 H72A H72C 0.2091 0.3385 -0.0371 33 0.980 0.000 C72 C71 H72A H73A -0.0418 0.1710 0.1558 23 0.990 0.000 C73 N5 C74 H73B 0.0227 0.2311 0.1196 23 0.990 0.001 C73 N5 C74 H74A 0.0708 0.0922 0.1874 23 0.990 0.002 C74 C75 C73 H74B 0.1392 0.1461 0.1476 23 0.990 0.002 C74 C75 C73 H75A 0.0138 0.2018 0.2279 23 0.990 0.004 C75 C76 C74 H75B 0.1079 0.1704 0.2361 23 0.990 0.003 C75 C76 C74 H76A 0.0988 0.3023 0.2121 33 0.980 0.001 C76 C75 H76A H76B 0.0692 0.2971 0.1597 33 0.980 0.002 C76 C75 H76A H76C 0.1634 0.2656 0.1675 33 0.980 0.003 C76 C75 H76A H77A -0.0386 0.2271 0.0477 23 0.990 0.001 C77 N5 C78 H77B -0.1021 0.1678 0.0857 23 0.990 0.001 C77 N5 C78 H78A -0.0684 0.0841 0.0255 23 0.990 0.000 C78 C77 C79 H78B -0.0021 0.1419 -0.0124 23 0.990 0.001 C78 C77 C79 H79A -0.1807 0.1842 0.0166 23 0.990 0.001 C79 C80 C78 H79B -0.1138 0.2388 -0.0235 23 0.990 0.000 C79 C80 C78 H80A -0.1915 0.1843 -0.0693 33 0.980 0.001 C80 C79 H80A H80B -0.1591 0.0998 -0.0428 33 0.980 0.001 C80 C79 H80A H80C -0.0931 0.1552 -0.0831 33 0.980 0.001 C80 C79 H80A H81A 0.5362 0.8287 0.4728 23 0.990 0.002 C81 C82 N6 H81B 0.5953 0.7600 0.4505 23 0.990 0.002 C81 C82 N6 H82A 0.5444 0.9002 0.3847 23 0.990 0.004 C82 C81 C83 H82B 0.6074 0.8319 0.3637 23 0.990 0.004 C82 C81 C83 H83A 0.6430 0.9164 0.4366 23 0.990 0.003 C83 C84 C82 H83B 0.7059 0.8489 0.4151 23 0.990 0.003 C83 C84 C82 H84A 0.7531 0.9666 0.3706 33 0.980 0.001 C84 C83 H84A H84B 0.6637 0.9921 0.3532 33 0.980 0.001 C84 C83 H84A H84C 0.7247 0.9243 0.3307 33 0.980 0.001 C84 C83 H84A H85A 0.4190 0.8573 0.3914 23 0.990 0.003 C85 C86 N6 H85B 0.3494 0.8015 0.4269 23 0.990 0.003 C85 C86 N6 H86A 0.4238 0.9085 0.4661 23 0.990 0.003 C86 C85 C87 H86B 0.3496 0.8551 0.4997 23 0.990 0.003 C86 C85 C87 H87A 0.3323 0.9691 0.4070 23 0.990 0.001 C87 C88 C86 H87B 0.2583 0.9160 0.4406 23 0.990 0.001 C87 C88 C86 H88A 0.2337 1.0385 0.4627 33 0.980 0.001 C88 C87 H88A H88B 0.3245 1.0293 0.4788 33 0.980 0.000 C88 C87 H88A H88C 0.2512 0.9758 0.5127 33 0.980 0.001 C88 C87 H88A H89A 0.4937 0.6790 0.5015 23 0.990 0.005 C89 C90 N6 H89B 0.4284 0.7473 0.5196 23 0.990 0.006 C89 C90 N6 H90A 0.3181 0.7012 0.4950 23 0.990 0.003 C90 C91 C89 H90B 0.3819 0.6394 0.4675 23 0.990 0.007 C90 C91 C89 H91A 0.3479 0.5580 0.5399 23 0.990 0.018 C91 C92 C90 H91B 0.4053 0.6025 0.5640 23 0.990 0.018 C91 C92 C90 H92A 0.2877 0.6051 0.6178 33 0.980 0.004 C92 C91 H92A H92B 0.2328 0.6157 0.5733 33 0.980 0.014 C92 C91 H92A H92C 0.2798 0.6865 0.5790 33 0.980 0.012 C92 C91 H92A H93A 0.4378 0.7008 0.3920 23 0.990 0.002 C93 C94 N6 H93B 0.5093 0.7578 0.3613 23 0.990 0.002 C93 C94 N6 H94A 0.5416 0.6191 0.4321 23 0.990 0.001 C94 C93 C95 H94B 0.6125 0.6751 0.3979 23 0.990 0.002 C94 C93 C95 H95A 0.6011 0.5613 0.3606 23 0.990 0.001 C95 C96 C94 H95B 0.5123 0.6023 0.3473 23 0.990 0.001 C95 C96 C94 H96A 0.6218 0.6367 0.2734 33 0.980 0.001 C96 C95 H96A H96B 0.6733 0.6681 0.3084 33 0.980 0.001 C96 C95 H96A H96C 0.5853 0.7121 0.2968 33 0.980 0.001 C96 C95 H96A H02 0.1697 0.6474 0.4539 147 0.840 0.000 O2 P1 H02 H04 -0.0349 0.5613 0.5131 147 0.840 0.000 O4 P1 H04 H07 0.2714 0.8591 0.3326 147 0.840 0.000 O7 P2 H07 H08 0.1388 0.6987 0.3670 147 0.840 0.000 O8 P2 H08 H09 0.8303 0.3471 0.0488 147 0.840 0.004 O9 P3 H09 H011 1.0295 0.4364 -0.0122 147 0.840 0.001 O11 P3 H011 H014 0.8550 0.3047 0.1390 147 0.840 0.002 O14 P4 H014 H016 0.6535 0.2210 0.2004 147 0.840 0.000 O16 P4 H016 H017 0.7085 0.0947 0.1856 147 0.840 0.000 O17 P5 H017 H020 0.5110 0.0165 0.2055 147 0.840 0.003 O20 P5 H020 H022 0.5444 0.8977 0.2756 147 0.840 0.007 O22 P6 H022 H023 0.3823 0.7937 0.2817 147 0.840 0.000 O23 P6 H023 H97A 0.4749 0.1228 0.8651 23 0.990 0.002 C97 Cl1 Cl2 H97B 0.5672 0.1516 0.8587 23 0.990 0.002 C97 Cl1 Cl2 H98A 0.8687 0.5004 0.4516 23 0.990 0.003 C98 Cl3 Cl4 H98B 0.9106 0.5798 0.4240 23 0.990 0.003 C98 Cl3 Cl4 H99A 0.3854 0.1502 0.7614 23 0.990 0.004 C99 Cl5 Cl6 H99B 0.3221 0.0866 0.7947 23 0.990 0.003 C99 Cl5 Cl6 H10C 0.4336 0.1230 0.3829 23 0.990 0.003 C100 Cl7 Cl8 H10D 0.5322 0.1230 0.3549 23 0.990 0.002 C100 Cl7 Cl8 H10E 0.2576 0.8933 0.2360 23 0.990 0.002 C101 Cl9 Cl10 H10F 0.2041 0.8187 0.2543 23 0.990 0.002 C101 Cl9 Cl10 H10E 0.0868 0.4152 0.0811 23 0.990 0.003 C102 Cl11 Cl12 H10F 0.1243 0.4961 0.0522 23 0.990 0.003 C102 Cl11 Cl12 H10G 0.2052 0.8227 0.7552 23 0.990 0.002 C103 Cl13 Cl14 H10H 0.2482 0.9026 0.7319 23 0.990 0.002 C103 Cl13 Cl14 H10I 0.4284 0.2001 0.2430 23 0.990 0.005 C104 Cl15 Cl16 H10J 0.3577 0.1407 0.2719 23 0.990 0.006 C104 Cl15 Cl16 01SOT061 in P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq N1 0.21975 0.52216 0.30257 1.00000 0.06051 0.05614 0.02240 -0.01562 0.02077 -0.04008 0.04673 0.01373 0.00067 0.00057 0.00034 0.00000 0.00900 0.00791 0.00627 0.00570 0.00614 0.00720 0.00348 C1 0.20356 0.43786 0.30528 1.00000 0.05531 0.04036 0.02866 -0.00791 0.01745 -0.01719 0.04422 0.01858 0.00084 0.00062 0.00046 0.00000 0.01012 0.00848 0.00771 0.00661 0.00736 0.00763 0.00395 H1A 0.19083 0.43314 0.27154 1.00000 0.05306 0.00000 0.00000 H1B 0.25597 0.40478 0.31019 1.00000 0.05306 0.00000 0.00000 C2 0.13146 0.40925 0.34884 1.00000 0.03094 0.04195 0.03537 -0.00656 0.00121 -0.02211 0.03586 0.01696 0.00077 0.00063 0.00046 0.00000 0.00821 0.00825 0.00782 0.00650 0.00667 0.00682 0.00347 H2A 0.07834 0.44120 0.34398 1.00000 0.04303 0.00000 0.00000 H2B 0.14356 0.41336 0.38287 1.00000 0.04303 0.00000 0.00000 C3 0.12036 0.32452 0.34881 1.00000 0.04709 0.02326 0.06891 -0.01194 0.00131 -0.01318 0.04714 0.01941 0.00084 0.00063 0.00055 0.00000 0.00977 0.00756 0.01033 0.00721 0.00835 0.00707 0.00404 H3A 0.11372 0.32008 0.31361 1.00000 0.05657 0.00000 0.00000 H3B 0.17201 0.29229 0.35648 1.00000 0.05657 0.00000 0.00000 C4 0.04290 0.29473 0.38944 1.00000 0.06652 0.05340 0.05680 0.00394 -0.02007 -0.03202 0.05766 0.02045 0.00090 0.00082 0.00053 0.00000 0.01164 0.00968 0.01004 0.00806 0.00900 0.00888 0.00455 H4A 0.03832 0.24068 0.38882 1.00000 0.08649 0.00000 0.00000 H4B -0.00858 0.32536 0.38120 1.00000 0.08649 0.00000 0.00000 H4C 0.04931 0.29905 0.42433 1.00000 0.08649 0.00000 0.00000 C5 0.13980 0.57386 0.29299 1.00000 0.05558 0.03746 0.03235 -0.01675 0.00271 -0.00874 0.04165 0.01775 0.00079 0.00069 0.00046 0.00000 0.01061 0.00836 0.00819 0.00673 0.00769 0.00782 0.00379 H5A 0.09528 0.56326 0.32513 1.00000 0.04998 0.00000 0.00000 H5B 0.15313 0.62797 0.28827 1.00000 0.04998 0.00000 0.00000 C6 0.10288 0.56737 0.24806 1.00000 0.08337 0.06107 0.04899 0.00005 -0.00585 -0.04816 0.06373 0.01930 0.00098 0.00081 0.00054 0.00000 0.01373 0.01101 0.01012 0.00858 0.00966 0.01059 0.00507 H6A 0.07839 0.51689 0.25569 1.00000 0.07648 0.00000 0.00000 H6B 0.14906 0.56862 0.21667 1.00000 0.07648 0.00000 0.00000 C7 0.03509 0.62979 0.23588 1.00000 0.09112 0.08782 0.05288 0.00394 -0.02573 -0.04133 0.07532 0.02263 0.00103 0.00085 0.00063 0.00000 0.01531 0.01386 0.01060 0.00998 0.01050 0.01244 0.00574 H7A -0.00733 0.63266 0.26853 1.00000 0.09038 0.00000 0.00000 H7B 0.00566 0.61518 0.21100 1.00000 0.09038 0.00000 0.00000 C8 0.06666 0.70944 0.21268 1.00000 0.14954 0.06788 0.04281 0.00994 -0.03245 -0.03296 0.08580 0.02422 0.00126 0.00082 0.00060 0.00000 0.01944 0.01197 0.00987 0.00887 0.01139 0.01253 0.00644 H8A 0.01822 0.74656 0.20699 1.00000 0.12870 0.00000 0.00000 H8B 0.10617 0.70826 0.17920 1.00000 0.12870 0.00000 0.00000 H8C 0.09592 0.72478 0.23692 1.00000 0.12870 0.00000 0.00000 C9 0.29137 0.54288 0.25526 1.00000 0.06473 0.08891 0.04125 -0.01367 0.01998 -0.04086 0.06672 0.02177 0.00091 0.00080 0.00050 0.00000 0.01200 0.01287 0.00934 0.00888 0.00877 0.01039 0.00521 H9A 0.27707 0.52772 0.22482 1.00000 0.08006 0.00000 0.00000 H9B 0.34397 0.51195 0.26250 1.00000 0.08006 0.00000 0.00000 C10 0.31002 0.62863 0.23996 1.00000 0.16155 0.12586 0.05331 -0.04096 0.02948 -0.11617 0.10916 0.02289 0.00114 0.00091 0.00061 0.00000 0.02113 0.01721 0.01117 0.01140 0.01263 0.01665 0.00886 H10A 0.26179 0.65937 0.22626 1.00000 0.13099 0.00000 0.00000 H10B 0.31564 0.64685 0.27146 1.00000 0.13099 0.00000 0.00000 C11 0.38977 0.64067 0.19939 1.00000 0.15846 0.16769 0.06219 -0.02895 0.05227 -0.12078 0.13110 0.02921 0.00125 0.00130 0.00066 0.00000 0.02490 0.02327 0.01315 0.01420 0.01552 0.02110 0.01093 H11A 0.39353 0.60540 0.17486 1.00000 0.15732 0.00000 0.00000 H11B 0.38615 0.69399 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1.00000 0.11102 0.07589 0.07814 -0.01526 -0.04065 0.04473 0.08927 0.02917 0.00122 0.00095 0.00063 0.00000 0.01732 0.01308 0.01322 0.01094 0.01241 0.01230 0.00639 H94A 0.54156 0.61907 0.43207 1.00000 0.10712 0.00000 0.00000 H94B 0.61246 0.67508 0.39788 1.00000 0.10712 0.00000 0.00000 C95 0.56863 0.61163 0.35258 1.00000 0.14987 0.07331 0.10755 -0.00751 -0.04053 0.01429 0.11142 0.03033 0.00147 0.00100 0.00072 0.00000 0.02277 0.01438 0.01774 0.01374 0.01674 0.01450 0.00777 H95A 0.60108 0.56134 0.36058 1.00000 0.13370 0.00000 0.00000 H95B 0.51235 0.60228 0.34728 1.00000 0.13370 0.00000 0.00000 C96 0.61655 0.66160 0.30340 1.00000 0.23051 0.09050 0.11968 -0.02884 0.04349 0.04281 0.16272 0.04016 0.00169 0.00119 0.00077 0.00000 0.03243 0.01709 0.01957 0.01554 0.02082 0.01878 0.01233 H96A 0.62179 0.63670 0.27342 1.00000 0.24408 0.00000 0.00000 H96B 0.67334 0.66808 0.30837 1.00000 0.24408 0.00000 0.00000 H96C 0.58529 0.71211 0.29684 1.00000 0.24408 0.00000 0.00000 P1 0.06370 0.59868 0.45683 1.00000 0.03392 0.02425 0.03380 0.00002 -0.00430 -0.00819 0.03143 0.00500 0.00022 0.00018 0.00013 0.00000 0.00224 0.00191 0.00208 0.00159 0.00178 0.00166 0.00094 O1 0.08105 0.51591 0.45063 1.00000 0.06535 0.02295 0.05872 -0.00494 0.03003 -0.01186 0.05550 0.01448 0.00059 0.00042 0.00034 0.00000 0.00718 0.00512 0.00638 0.00461 0.00561 0.00489 0.00302 O2 0.13537 0.62305 0.47863 1.00000 0.05047 0.05788 0.04448 0.02117 -0.02405 -0.02312 0.05187 0.01215 0.00054 0.00053 0.00033 0.00000 0.00667 0.00645 0.00576 0.00496 0.00518 0.00536 0.00282 H02 0.16975 0.64742 0.45391 1.00000 0.07781 0.00000 0.00000 O3 0.05268 0.65556 0.40697 1.00000 0.05167 0.04122 0.03393 0.01856 -0.02151 -0.02771 0.04220 0.01164 0.00053 0.00045 0.00029 0.00000 0.00635 0.00544 0.00509 0.00433 0.00472 0.00483 0.00254 O4 -0.01849 0.60539 0.49942 1.00000 0.03795 0.01548 0.04582 -0.00101 0.00442 -0.00620 0.03554 0.01244 0.00047 0.00041 0.00031 0.00000 0.00569 0.00435 0.00550 0.00405 0.00465 0.00408 0.00229 H04 -0.03487 0.56129 0.51306 1.00000 0.05331 0.00000 0.00000 P2 0.24445 0.75037 0.36253 1.00000 0.02810 0.02414 0.04330 -0.00154 -0.00648 -0.00879 0.03217 0.00493 0.00022 0.00018 0.00014 0.00000 0.00217 0.00191 0.00225 0.00166 0.00181 0.00163 0.00095 O5 0.23735 0.71507 0.41957 1.00000 0.07662 0.07715 0.05576 0.02346 -0.04207 -0.05035 0.06718 0.01285 0.00066 0.00057 0.00033 0.00000 0.00816 0.00750 0.00662 0.00574 0.00608 0.00658 0.00350 O6 0.32761 0.72732 0.32888 1.00000 0.02474 0.03327 0.10435 -0.02555 -0.00012 -0.00388 0.05415 0.01342 0.00051 0.00047 0.00040 0.00000 0.00563 0.00543 0.00836 0.00546 0.00564 0.00448 0.00290 O7 0.23256 0.83908 0.35637 1.00000 0.03045 0.02694 0.06322 -0.01807 0.01488 -0.00510 0.04237 0.01306 0.00053 0.00039 0.00033 0.00000 0.00567 0.00496 0.00656 0.00455 0.00481 0.00421 0.00250 H07 0.27143 0.85908 0.33257 1.00000 0.06356 0.00000 0.00000 O8 0.17073 0.72539 0.34205 1.00000 0.02821 0.03706 0.03146 0.00034 -0.00703 -0.01767 0.03189 0.01005 0.00049 0.00043 0.00029 0.00000 0.00523 0.00516 0.00485 0.00406 0.00417 0.00422 0.00217 H08 0.13884 0.69873 0.36699 1.00000 0.04783 0.00000 0.00000 P3 0.93057 0.40506 0.04494 1.00000 0.02724 0.02111 0.03345 0.00091 -0.00258 -0.00864 0.02822 0.00481 0.00021 0.00017 0.00013 0.00000 0.00211 0.00186 0.00205 0.00156 0.00172 0.00159 0.00091 O9 0.86221 0.37351 0.02383 1.00000 0.05110 0.05220 0.02752 0.01060 -0.01553 -0.01572 0.04425 0.01134 0.00056 0.00048 0.00031 0.00000 0.00653 0.00591 0.00497 0.00438 0.00474 0.00506 0.00256 H09 0.83026 0.34706 0.04884 1.00000 0.06638 0.00000 0.00000 O10 0.90994 0.48916 0.04530 1.00000 0.04468 0.03025 0.05745 0.00016 0.01588 0.00003 0.04986 0.01413 0.00056 0.00042 0.00034 0.00000 0.00633 0.00535 0.00630 0.00464 0.00517 0.00464 0.00276 O11 1.01511 0.39352 0.00584 1.00000 0.04305 0.01077 0.04892 -0.00141 0.00589 -0.00240 0.03730 0.01263 0.00048 0.00041 0.00032 0.00000 0.00596 0.00420 0.00564 0.00393 0.00479 0.00405 0.00236 H011 1.02952 0.43639 -0.01222 1.00000 0.05595 0.00000 0.00000 O12 0.93637 0.35660 0.09852 1.00000 0.03638 0.05261 0.03387 0.00195 -0.01778 -0.01973 0.03949 0.01118 0.00050 0.00046 0.00028 0.00000 0.00567 0.00579 0.00514 0.00444 0.00444 0.00470 0.00240 P4 0.75277 0.24823 0.14265 1.00000 0.02446 0.02764 0.03388 0.00321 -0.00416 -0.01001 0.02968 0.00485 0.00021 0.00018 0.00013 0.00000 0.00208 0.00196 0.00206 0.00160 0.00170 0.00162 0.00093 O13 0.74616 0.29747 0.08972 1.00000 0.04127 0.05581 0.04381 0.01294 -0.01966 -0.02352 0.04704 0.01236 0.00055 0.00050 0.00031 0.00000 0.00608 0.00612 0.00565 0.00480 0.00484 0.00501 0.00264 O14 0.82523 0.27554 0.16352 1.00000 0.02757 0.04267 0.02794 0.00490 -0.00377 -0.01327 0.03395 0.01073 0.00046 0.00047 0.00028 0.00000 0.00532 0.00556 0.00474 0.00418 0.00418 0.00433 0.00222 H014 0.85505 0.30474 0.13901 1.00000 0.05092 0.00000 0.00000 O15 0.76813 0.16345 0.14231 1.00000 0.03340 0.03302 0.04930 -0.01272 0.00197 -0.00199 0.03953 0.01220 0.00052 0.00040 0.00032 0.00000 0.00561 0.00521 0.00574 0.00438 0.00463 0.00430 0.00235 O16 0.67117 0.26320 0.18306 1.00000 0.03251 0.02913 0.06690 -0.00832 0.00439 -0.00734 0.04487 0.01341 0.00051 0.00046 0.00035 0.00000 0.00574 0.00506 0.00671 0.00483 0.00504 0.00445 0.00255 H016 0.65351 0.22098 0.20038 1.00000 0.06730 0.00000 0.00000 P5 0.59164 0.07355 0.22562 1.00000 0.03471 0.05875 0.05902 0.01595 -0.02014 -0.02561 0.05152 0.00600 0.00025 0.00024 0.00016 0.00000 0.00255 0.00283 0.00275 0.00223 0.00216 0.00221 0.00125 O17 0.68905 0.05852 0.20956 1.00000 0.04799 0.04173 0.06498 0.00068 -0.00817 -0.02035 0.05237 0.01368 0.00051 0.00048 0.00035 0.00000 0.00680 0.00590 0.00709 0.00503 0.00549 0.00504 0.00278 H017 0.70847 0.09466 0.18559 1.00000 0.07855 0.00000 0.00000 O18 0.57008 0.15749 0.21838 1.00000 0.02506 0.07662 0.15368 -0.00159 0.01685 0.00621 0.09473 0.01919 0.00063 0.00057 0.00053 0.00000 0.00649 0.00881 0.01221 0.00820 0.00727 0.00600 0.00454 O19 0.56325 0.02861 0.28098 1.00000 0.06026 0.08682 0.04544 0.01725 -0.02266 -0.02425 0.06537 0.01450 0.00063 0.00059 0.00032 0.00000 0.00739 0.00795 0.00617 0.00576 0.00558 0.00630 0.00325 O20 0.55017 0.04421 0.18821 1.00000 0.12039 0.19330 0.08755 0.08310 -0.07124 -0.12685 0.13320 0.01422 0.00083 0.00078 0.00040 0.00000 0.01167 0.01448 0.00899 0.00954 0.00864 0.01140 0.00673 H020 0.51102 0.01652 0.20551 1.00000 0.19980 0.00000 0.00000 P6 0.42660 0.89739 0.26772 1.00000 0.04881 0.10592 0.06831 0.04311 -0.03634 -0.05951 0.07524 0.00687 0.00030 0.00032 0.00018 0.00000 0.00312 0.00424 0.00325 0.00306 0.00268 0.00315 0.00184 O21 0.45430 0.94022 0.21292 1.00000 0.05989 0.09263 0.05089 0.02886 -0.02637 -0.05064 0.06825 0.01391 0.00063 0.00060 0.00033 0.00000 0.00737 0.00818 0.00643 0.00597 0.00565 0.00655 0.00351 O22 0.49757 0.89496 0.29696 1.00000 0.10919 0.12113 0.10515 -0.00624 -0.02723 -0.02237 0.11224 0.01686 0.00082 0.00081 0.00049 0.00000 0.00625 0.00622 0.00605 0.00434 0.00445 0.00446 0.00478 H022 0.54436 0.89772 0.27564 1.00000 0.16835 0.00000 0.00000 O23 0.42933 0.81080 0.26608 1.00000 0.03592 0.12851 0.21672 0.06520 0.03974 -0.01644 0.15182 0.02300 0.00073 0.00067 0.00063 0.00000 0.00797 0.01288 0.01723 0.01195 0.00950 0.00823 0.00758 H023 0.38231 0.79370 0.28166 1.00000 0.22774 0.00000 0.00000 O24 0.33851 0.92346 0.29224 1.00000 0.12521 0.04447 0.05981 -0.02039 0.01397 -0.03617 0.07757 0.01536 0.00069 0.00051 0.00038 0.00000 0.01171 0.00648 0.00718 0.00554 0.00743 0.00714 0.00391 C97 0.51393 0.13855 0.88411 1.00000 0.08855 0.25977 0.06949 -0.05675 -0.03659 0.06317 0.13864 0.03212 0.00141 0.00091 0.00059 0.00000 0.01741 0.03267 0.01399 0.01776 0.01291 0.01914 0.01083 H97A 0.47487 0.12281 0.86513 1.00000 0.16637 0.00000 0.00000 H97B 0.56723 0.15160 0.85866 1.00000 0.16637 0.00000 0.00000 Cl1 0.53639 0.06212 0.93192 1.00000 0.15388 0.15047 0.10551 -0.02477 -0.04166 -0.02581 0.13299 0.00968 0.00047 0.00040 0.00025 0.00000 0.00433 0.00411 0.00354 0.00317 0.00330 0.00345 0.00234 Cl2 0.46774 0.22068 0.90830 1.00000 0.13341 0.16716 0.12388 -0.06310 -0.03320 0.00131 0.13604 0.00995 0.00046 0.00042 0.00027 0.00000 0.00421 0.00431 0.00378 0.00340 0.00329 0.00345 0.00243 C98 0.86800 0.54529 0.42237 1.00000 0.04598 0.08923 0.03554 -0.00029 -0.01164 0.00013 0.05866 0.02182 0.00082 0.00090 0.00047 0.00000 0.01030 0.01231 0.00858 0.00834 0.00773 0.00913 0.00455 H98A 0.86867 0.50043 0.45155 1.00000 0.07040 0.00000 0.00000 H98B 0.91056 0.57978 0.42396 1.00000 0.07040 0.00000 0.00000 Cl3 0.76757 0.59420 0.42984 1.00000 0.06457 0.07556 0.09730 -0.02064 -0.00065 -0.00092 0.08142 0.00739 0.00029 0.00026 0.00019 0.00000 0.00276 0.00270 0.00299 0.00235 0.00240 0.00228 0.00148 Cl4 0.89574 0.51366 0.36270 1.00000 0.09039 0.08843 0.06584 -0.03393 -0.01030 0.00343 0.08036 0.00704 0.00032 0.00027 0.00017 0.00000 0.00309 0.00284 0.00255 0.00225 0.00235 0.00245 0.00146 C99 0.32920 0.14259 0.78495 1.00000 0.15726 0.13204 0.18441 -0.08452 -0.14251 0.07149 0.13945 0.02585 0.00139 0.00120 0.00079 0.00000 0.02378 0.01920 0.02421 0.01796 0.02091 0.01713 0.01042 H99A 0.38542 0.15023 0.76143 1.00000 0.16734 0.00000 0.00000 H99B 0.32207 0.08663 0.79471 1.00000 0.16734 0.00000 0.00000 Cl5 0.25042 0.18819 0.75248 1.00000 0.12260 0.12996 0.13364 -0.01363 -0.05142 -0.00344 0.12707 0.00948 0.00042 0.00037 0.00025 0.00000 0.00392 0.00380 0.00383 0.00312 0.00325 0.00316 0.00223 Cl6 0.32533 0.17906 0.84185 1.00000 0.13327 0.14034 0.14272 -0.05546 -0.05158 0.01962 0.13324 0.00980 0.00044 0.00039 0.00026 0.00000 0.00411 0.00394 0.00396 0.00329 0.00334 0.00328 0.00233 C100 0.49149 0.12761 0.38789 1.00000 0.11794 0.07803 0.09529 -0.04280 -0.02649 -0.00441 0.09255 0.02363 0.00136 0.00076 0.00064 0.00000 0.01811 0.01358 0.01469 0.01177 0.01336 0.01241 0.00646 H10C 0.43359 0.12296 0.38289 1.00000 0.11105 0.00000 0.00000 H10D 0.53223 0.12302 0.35486 1.00000 0.11105 0.00000 0.00000 Cl7 0.51585 0.05675 0.43759 1.00000 0.13951 0.11927 0.11012 -0.02205 -0.03221 -0.02072 0.12099 0.00919 0.00044 0.00036 0.00024 0.00000 0.00407 0.00365 0.00354 0.00299 0.00317 0.00318 0.00213 Cl8 0.49676 0.21725 0.40403 1.00000 0.18825 0.15059 0.14549 -0.04089 -0.05678 0.00608 0.15752 0.01141 0.00055 0.00043 0.00030 0.00000 0.00490 0.00437 0.00424 0.00352 0.00373 0.00372 0.00284 C101 0.21248 0.86731 0.22823 1.00000 0.06863 0.05516 0.05404 0.00279 -0.03068 0.00157 0.05898 0.02221 0.00087 0.00082 0.00048 0.00000 0.01200 0.00989 0.00997 0.00799 0.00904 0.00880 0.00451 H10E 0.25760 0.89326 0.23603 1.00000 0.07078 0.00000 0.00000 H10F 0.20412 0.81872 0.25429 1.00000 0.07078 0.00000 0.00000 Cl9 0.24483 0.84644 0.16607 1.00000 0.13820 0.11454 0.09184 -0.02403 -0.02226 -0.03549 0.11222 0.00822 0.00041 0.00034 0.00021 0.00000 0.00396 0.00347 0.00319 0.00277 0.00295 0.00308 0.00198 Cl10 0.11660 0.92733 0.23396 1.00000 0.07772 0.09447 0.11225 0.02388 -0.02352 -0.01203 0.10047 0.00860 0.00033 0.00030 0.00021 0.00000 0.00306 0.00309 0.00333 0.00263 0.00268 0.00258 0.00180 C102 0.12471 0.45373 0.08302 1.00000 0.04667 0.07758 0.04282 -0.01392 -0.01807 -0.00410 0.05397 0.02018 0.00079 0.00087 0.00048 0.00000 0.01018 0.01129 0.00898 0.00826 0.00789 0.00870 0.00426 H10E 0.08682 0.41522 0.08111 1.00000 0.06477 0.00000 0.00000 H10F 0.12430 0.49611 0.05224 1.00000 0.06477 0.00000 0.00000 Cl11 0.22830 0.41080 0.08140 1.00000 0.08203 0.09244 0.09959 -0.02414 -0.00290 -0.00137 0.09340 0.00808 0.00033 0.00030 0.00021 0.00000 0.00311 0.00304 0.00316 0.00257 0.00261 0.00257 0.00166 Cl12 0.08630 0.49028 0.14084 1.00000 0.05677 0.06333 0.06285 -0.01888 -0.00063 -0.00939 0.06137 0.00601 0.00026 0.00023 0.00016 0.00000 0.00248 0.00235 0.00237 0.00195 0.00200 0.00198 0.00120 C103 0.21813 0.86326 0.72340 1.00000 0.09993 0.09238 0.05054 0.02320 -0.04480 -0.01919 0.08100 0.02454 0.00090 0.00095 0.00052 0.00000 0.01561 0.01354 0.01061 0.00984 0.01082 0.01192 0.00603 H10G 0.20521 0.82267 0.75517 1.00000 0.09720 0.00000 0.00000 H10H 0.24821 0.90263 0.73185 1.00000 0.09720 0.00000 0.00000 Cl13 0.12375 0.90537 0.70496 1.00000 0.08661 0.07682 0.08538 0.00117 -0.02639 0.00050 0.08470 0.00759 0.00032 0.00027 0.00019 0.00000 0.00306 0.00274 0.00287 0.00229 0.00248 0.00241 0.00153 Cl14 0.28375 0.82287 0.67259 1.00000 0.09244 0.10638 0.11231 -0.02493 -0.02921 -0.00964 0.10162 0.00806 0.00036 0.00032 0.00023 0.00000 0.00333 0.00332 0.00341 0.00279 0.00282 0.00275 0.00181 C104 0.36915 0.19585 0.26281 1.00000 0.07660 0.28546 0.05823 -0.06691 -0.00811 -0.00606 0.13646 0.02953 0.00118 0.00139 0.00060 0.00000 0.01601 0.03380 0.01286 0.01729 0.01201 0.01898 0.01049 H10I 0.42839 0.20008 0.24297 1.00000 0.16375 0.00000 0.00000 H10J 0.35775 0.14075 0.27187 1.00000 0.16375 0.00000 0.00000 Cl15 0.29958 0.24684 0.22407 1.00000 0.12524 0.14617 0.14419 -0.03416 -0.02068 -0.00731 0.13891 0.01058 0.00045 0.00041 0.00027 0.00000 0.00409 0.00412 0.00407 0.00338 0.00340 0.00337 0.00247 Cl16 0.35703 0.23210 0.32088 1.00000 0.25677 0.35839 0.25929 -0.16670 -0.07113 0.00579 0.27445 0.01579 0.00076 0.00079 0.00045 0.00000 0.00680 0.00698 0.00634 0.00477 0.00447 0.00455 0.00521 Final Structure Factor Calculation for 01SOT061 in P-1 Total number of l.s. parameters = 1417 Maximum vector length = 511 Memory required = 19691 / 25039 wR2 = 0.4813 before cycle 2 for 20248 data and 0 / 1417 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 0.8400 1.7000 -0.8600 0.0100 DFIX H016 O16 1.7433 1.7000 0.0433 0.0100 DFIX H09 O13 0.0925 0.0200 SAME/SADI P5 O18 P4 O14 etc. 0.0669 0.0200 SAME/SADI P2 O8 P6 O24 etc. 0.0836 0.0200 SAME/SADI C95 C96 C47 C48 etc. 0.0656 0.0200 SAME/SADI C3 C4 C67 C68 0.0602 0.0200 SAME/SADI P6 O21 P3 O9 0.1131 0.0200 SAME/SADI C91 C92 C43 C44 etc. 0.1275 0.0400 SAME/SADI C90 C92 C42 C44 0.1265 0.0400 SAME/SADI C73 C77 C89 C93 0.1898 0.0400 SAME/SADI O18 O19 O22 O23 etc. 0.1765 0.0400 SAME/SADI O22 O24 O18 O20 -0.0209 0.0040 ISOR U11 Cl1 -0.0175 0.0040 ISOR U22 Cl1 0.0275 0.0040 ISOR U33 Cl1 0.0149 0.0040 ISOR U13 Cl1 0.0158 0.0040 ISOR U12 Cl1 -0.0311 0.0040 ISOR U22 Cl2 0.0122 0.0040 ISOR U33 Cl2 0.0365 0.0040 ISOR U23 Cl2 0.0168 0.0040 ISOR U11 Cl3 -0.0159 0.0040 ISOR U33 Cl3 -0.0157 0.0040 ISOR U13 Cl3 0.0145 0.0040 ISOR U33 Cl4 0.0182 0.0040 ISOR U23 Cl4 0.0259 0.0040 ISOR U13 Cl5 0.0294 0.0040 ISOR U23 Cl6 0.0248 0.0040 ISOR U13 Cl6 -0.0297 0.0040 ISOR U12 Cl6 -0.0185 0.0040 ISOR U11 Cl7 -0.0307 0.0040 ISOR U11 Cl8 0.0120 0.0040 ISOR U33 Cl8 0.0251 0.0040 ISOR U13 Cl8 -0.0180 0.0040 ISOR U12 Cl8 -0.0260 0.0040 ISOR U11 Cl9 0.0204 0.0040 ISOR U33 Cl9 0.0270 0.0040 ISOR U12 Cl9 0.0228 0.0040 ISOR U11 Cl10 -0.0436 0.0040 ISOR U23 Cl10 -0.0159 0.0040 ISOR U13 Cl11 -0.0178 0.0040 ISOR U23 Cl13 0.0137 0.0040 ISOR U11 Cl15 0.0177 0.0040 ISOR U11 Cl16 -0.0839 0.0040 ISOR U22 Cl16 0.0152 0.0040 ISOR U33 Cl16 0.1129 0.0040 ISOR U23 Cl16 0.0159 0.0040 ISOR U13 Cl16 -0.0265 0.0040 ISOR U12 Cl16 -0.0157 0.0040 ISOR U23 O22 0.0139 0.0040 ISOR U12 O22 Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 14. 0. 744. 0. 0. 0. 0. 0. 102. 0. rms sigma 0.000 0.012 0.000 0.032 0.000 0.000 0.000 0.000 0.000 0.004 0.000 rms deviation 0.000 0.231 0.000 0.037 0.000 0.000 0.000 0.000 0.000 0.020 0.000 GooF = S = 1.577; Restrained GooF = 1.920 for 860 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.1694 for 10118 Fo > 4sig(Fo) and 0.2638 for all 20248 data wR2 = 0.4813, GooF = S = 1.577, Restrained GooF = 1.920 for all data Occupancy sum of asymmetric unit = 156.00 for non-hydrogen and 244.00 for hydrogen atoms Principal mean square atomic displacements U 0.1019 0.0277 0.0106 N1 0.0785 0.0375 0.0166 C1 0.0560 0.0368 0.0147 C2 0.0782 0.0455 0.0177 C3 0.0927 0.0509 0.0294 C4 0.0645 0.0382 0.0222 C5 0.1133 0.0537 0.0242 C6 0.1271 0.0521 0.0468 C7 0.1559 0.0680 0.0335 C8 0.1167 0.0616 0.0219 C9 0.2588 0.0417 0.0269 C10 may be split into 0.3211 0.6201 0.2424 and 0.2989 0.6372 0.2375 0.2808 0.0899 0.0227 C11 may be split into 0.3997 0.6321 0.2018 and 0.3798 0.6492 0.1970 0.4493 0.1419 0.0348 C12 may be split into 0.4660 0.6432 0.2136 and 0.4646 0.6137 0.2257 0.0491 0.0331 0.0245 C13 0.0905 0.0351 0.0286 C14 0.0868 0.0457 0.0414 C15 0.0943 0.0630 0.0449 C16 0.0615 0.0346 0.0205 N2 0.0817 0.0418 0.0172 C17 0.1014 0.0485 0.0261 C18 0.0974 0.0445 0.0393 C19 0.1388 0.0547 0.0343 C20 0.0643 0.0460 0.0144 C21 0.0590 0.0396 0.0262 C22 0.0739 0.0566 0.0313 C23 0.0896 0.0707 0.0387 C24 0.0577 0.0371 0.0276 C25 0.0608 0.0321 0.0287 C26 0.0657 0.0469 0.0187 C27 0.1083 0.0793 0.0416 C28 0.0739 0.0323 0.0244 C29 0.1012 0.0716 0.0135 C30 0.1132 0.0747 0.0264 C31 0.1043 0.0653 0.0590 C32 0.0501 0.0385 0.0244 N3 0.0587 0.0362 0.0170 C33 0.0745 0.0441 0.0309 C34 0.0549 0.0503 0.0411 C35 0.0939 0.0659 0.0466 C36 0.0604 0.0423 0.0184 C37 0.0639 0.0404 0.0337 C38 0.0826 0.0400 0.0259 C39 0.1018 0.0706 0.0243 C40 0.0469 0.0407 0.0205 C41 0.0541 0.0348 0.0260 C42 0.0808 0.0502 0.0247 C43 0.1510 0.0396 0.0227 C44 0.0880 0.0445 0.0179 C45 0.2122 0.0747 0.0062 C46 may be split into 0.6559 0.3978 0.2526 and 0.6398 0.4100 0.2459 0.4692 0.0690 0.0191 C47 may be split into 0.5546 0.4066 0.3015 and 0.5674 0.4019 0.2782 0.5377 0.2495 0.1471 C48 0.0564 0.0248 0.0110 N4 0.0536 0.0238 0.0219 C49 0.0579 0.0535 0.0296 C50 0.0733 0.0644 0.0219 C51 0.1430 0.0912 0.0297 C52 0.0737 0.0340 0.0248 C53 0.0817 0.0424 0.0236 C54 0.0893 0.0584 0.0363 C55 0.1094 0.0691 0.0354 C56 0.0519 0.0397 0.0145 C57 0.0870 0.0318 0.0271 C58 0.1462 0.0503 0.0233 C59 0.2174 0.0561 0.0353 C60 may be split into 0.2925 0.0623 0.1688 and 0.3017 0.0566 0.1548 0.0560 0.0403 0.0193 C61 0.0792 0.0484 0.0284 C62 0.1201 0.0526 0.0336 C63 0.1874 0.1088 0.0922 C64 0.0641 0.0349 0.0223 N5 0.0853 0.0298 0.0264 C65 0.1293 0.0895 0.0233 C66 0.1388 0.0510 0.0400 C67 0.2065 0.1048 0.0493 C68 0.0595 0.0364 0.0267 C69 0.0648 0.0315 0.0247 C70 0.0802 0.0459 0.0315 C71 0.1064 0.0701 0.0248 C72 0.0837 0.0452 0.0271 C73 0.0929 0.0624 0.0341 C74 0.1048 0.0739 0.0416 C75 0.1662 0.0693 0.0595 C76 0.0671 0.0364 0.0245 C77 0.0685 0.0343 0.0318 C78 0.0689 0.0475 0.0426 C79 0.0809 0.0650 0.0455 C80 0.0662 0.0338 0.0312 N6 0.0547 0.0454 0.0324 C81 0.0859 0.0482 0.0235 C82 0.1641 0.0410 0.0278 C83 0.2419 0.0815 0.0327 C84 may be split into 0.6979 0.9481 0.3686 and 0.7115 0.9488 0.3541 0.0577 0.0429 0.0242 C85 0.0739 0.0446 0.0346 C86 0.0820 0.0542 0.0331 C87 0.1442 0.0896 0.0231 C88 0.1124 0.0488 0.0233 C89 0.3431 0.0504 0.0207 C90 may be split into 0.3611 0.6750 0.5042 and 0.3793 0.6579 0.4905 0.4340 0.0629 0.0545 C91 may be split into 0.3474 0.6181 0.5557 and 0.3629 0.5988 0.5393 0.5197 0.1048 0.0654 C92 may be split into 0.2927 0.6435 0.5851 and 0.2746 0.6176 0.5788 0.0900 0.0645 0.0146 C93 0.1524 0.0777 0.0377 C94 0.1580 0.1112 0.0651 C95 0.3210 0.1119 0.0553 C96 may be split into 0.6259 0.6633 0.3083 and 0.6072 0.6599 0.2985 0.0380 0.0363 0.0200 P1 0.1168 0.0314 0.0183 O1 0.0968 0.0348 0.0240 O2 0.0843 0.0272 0.0151 O3 0.0602 0.0324 0.0140 O4 0.0459 0.0321 0.0185 P2 0.1427 0.0345 0.0243 O5 0.1101 0.0280 0.0243 O6 0.0823 0.0251 0.0197 O7 0.0498 0.0304 0.0155 O8 0.0382 0.0311 0.0154 P3 0.0717 0.0411 0.0199 O9 0.0915 0.0306 0.0275 O10 0.0678 0.0334 0.0107 O11 0.0681 0.0323 0.0182 O12 0.0428 0.0299 0.0164 P4 0.0852 0.0305 0.0255 O13 0.0531 0.0300 0.0187 O14 0.0570 0.0337 0.0279 O15 0.0765 0.0332 0.0249 O16 0.0968 0.0385 0.0193 P5 0.0722 0.0588 0.0260 O17 0.1883 0.0751 0.0208 O18 0.1141 0.0492 0.0328 O19 0.3337 0.0391 0.0268 O20 may be split into 0.5379 0.0534 0.1932 and 0.5624 0.0350 0.1832 0.1780 0.0363 0.0114 P6 0.1446 0.0358 0.0243 O21 0.1387 0.1003 0.0978 O22 0.3414 0.0975 0.0165 O23 may be split into 0.4275 0.8139 0.2749 and 0.4311 0.8077 0.2573 0.1507 0.0517 0.0303 O24 0.2956 0.0693 0.0510 C97 may be split into 0.5168 0.1511 0.8845 and 0.5110 0.1260 0.8837 0.1675 0.1382 0.0933 Cl1 0.1833 0.1305 0.0944 Cl2 0.0969 0.0464 0.0327 C98 0.1080 0.0774 0.0587 Cl3 0.1007 0.0902 0.0502 Cl4 0.2977 0.0862 0.0344 C99 may be split into 0.3393 0.1509 0.7804 and 0.3190 0.1343 0.7895 0.1532 0.1339 0.0942 Cl5 0.1844 0.1088 0.1065 Cl6 0.1198 0.1068 0.0511 C100 0.1443 0.1152 0.1035 Cl7 0.2020 0.1443 0.1263 Cl8 0.0787 0.0662 0.0320 C101 0.1533 0.0994 0.0840 Cl9 0.1598 0.0761 0.0655 Cl10 0.0777 0.0523 0.0319 C102 0.1127 0.0949 0.0726 Cl11 0.0770 0.0573 0.0498 Cl12 0.1342 0.0848 0.0240 C103 0.1029 0.0904 0.0608 Cl13 0.1146 0.1057 0.0846 Cl14 0.2869 0.0784 0.0442 C104 may be split into 0.3675 0.2088 0.2625 and 0.3708 0.1829 0.2631 0.1505 0.1427 0.1235 Cl15 0.4125 0.2514 0.1595 Cl16 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.006 0.013 0.019 0.026 0.035 0.045 0.059 0.081 0.125 1.000 Number in group 2036. 2289. 1785. 2024. 2145. 1896. 1986. 2027. 2031. 2029. GooF 1.109 1.346 1.385 1.503 1.633 1.665 1.808 1.796 1.787 1.607 K 18.855 3.664 1.993 1.362 1.124 1.087 1.090 1.066 1.068 1.219 Resolution(A) 0.90 0.93 0.97 1.02 1.08 1.14 1.23 1.36 1.55 1.95 inf Number in group 2035. 2076. 2020. 2003. 2008. 2046. 2020. 1985. 2026. 2029. GooF 0.983 1.049 1.103 1.187 1.292 1.405 1.470 1.747 2.097 2.638 K 1.224 1.127 1.067 1.054 1.054 1.110 1.104 1.154 1.238 1.237 R1 0.481 0.445 0.381 0.303 0.264 0.213 0.194 0.190 0.177 0.182 Recommended weighting scheme: WGHT 0.2000 0.0000 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) 6 2 4 1186.46 50.51 7.70 0.017 2.62 -5 -1 2 2493.74 199.01 7.30 0.034 2.89 -5 -5 6 1167.27 6.99 7.00 0.006 1.88 3 0 8 641.98 20.01 6.98 0.011 3.01 5 3 2 1154.57 112.09 6.88 0.026 2.97 -5 5 2 891.16 10.26 6.87 0.008 2.21 2 6 2 1090.38 141.01 6.45 0.029 2.88 3 -5 4 4086.64 597.37 6.18 0.059 2.52 6 3 2 724.73 64.37 6.08 0.019 2.55 5 10 9 649.52 17.36 5.98 0.010 1.57 1 6 4 370.94 10.47 5.97 0.008 2.89 1 -9 2 1053.39 108.96 5.81 0.025 1.83 -6 0 4 761.73 76.59 5.79 0.021 2.27 -3 7 4 626.32 14.63 5.77 0.009 2.12 2 6 0 627.59 13.23 5.69 0.009 2.79 -3 -8 4 1396.70 95.09 5.63 0.024 1.83 6 2 6 2006.28 342.58 5.56 0.045 2.49 -6 -4 8 833.79 42.95 5.46 0.016 1.67 2 -1 10 1358.51 247.04 5.45 0.038 2.48 5 8 4 1215.03 192.48 5.43 0.034 1.93 -3 -5 4 1310.89 56.78 5.32 0.018 2.46 9 3 2 1238.84 202.83 5.30 0.034 1.75 0 6 6 549.68 101.45 5.14 0.024 2.65 6 -5 2 1008.29 159.60 5.10 0.031 2.01 5 -10 2 1297.21 154.23 5.06 0.030 1.45 -6 2 4 6719.39 1575.23 5.00 0.096 2.20 4 7 6 451.88 31.27 4.96 0.014 2.21 1 4 0 3557.09 860.90 4.94 0.071 4.27 -5 3 0 1811.79 397.84 4.93 0.048 2.68 1 8 1 366.28 35.81 4.93 0.014 2.21 1 1 5 -10.64 687.43 4.92 0.063 5.29 -5 0 10 481.62 23.67 4.79 0.012 1.81 0 -8 1 340.57 31.95 4.79 0.014 2.13 -3 6 2 1039.16 219.25 4.77 0.036 2.45 -3 0 6 7125.68 1831.34 4.76 0.103 3.02 6 -1 2 1735.03 415.01 4.76 0.049 2.60 4 0 1 397.22 73.04 4.73 0.021 4.01 8 1 4 1073.82 149.60 4.71 0.030 2.01 3 -2 16 1070.19 211.12 4.67 0.035 1.53 2 -1 4 3556.20 932.18 4.64 0.074 4.96 -1 -2 1 8.06 349.36 4.59 0.045 6.99 -4 -7 6 1020.09 17.13 4.56 0.010 1.75 -8 4 6 655.67 11.28 4.55 0.008 1.56 -3 6 7 416.00 8.62 4.54 0.007 2.11 7 1 4 3649.13 989.51 4.51 0.076 2.29 6 4 0 2862.64 778.36 4.49 0.067 2.32 5 -2 22 1311.44 199.55 4.49 0.034 1.12 8 3 14 1149.49 131.41 4.42 0.028 1.53 1 -5 8 4338.37 1152.39 4.39 0.082 2.16 9 6 14 1402.24 233.65 4.35 0.037 1.39 Bond lengths and angles N1 - Distance Angles C13 1.4914 (0.0118) C9 1.5258 (0.0120) 110.98 (0.94) C5 1.5320 (0.0126) 109.22 (0.87) 108.45 (0.96) C1 1.5414 (0.0119) 112.61 (0.89) 106.38 (0.85) 109.08 (0.91) N1 - C13 C9 C5 C1 - Distance Angles C2 1.5031 (0.0125) N1 1.5414 (0.0119) 113.17 (0.88) C1 - C2 C2 - Distance Angles C1 1.5031 (0.0125) C3 1.5440 (0.0128) 109.55 (0.94) C2 - C1 C3 - Distance Angles C4 1.5293 (0.0137) C2 1.5440 (0.0128) 111.59 (1.01) C3 - C4 C4 - Distance Angles C3 1.5293 (0.0138) C4 - C5 - Distance Angles C6 1.4839 (0.0136) N1 1.5320 (0.0126) 118.02 (1.03) C5 - C6 C6 - Distance Angles C5 1.4839 (0.0136) C7 1.5024 (0.0150) 113.93 (1.23) C6 - C5 C7 - Distance Angles C6 1.5024 (0.0151) C8 1.5225 (0.0146) 115.11 (1.33) C7 - C6 C8 - Distance Angles C7 1.5225 (0.0145) C8 - C9 - Distance Angles N1 1.5258 (0.0119) C10 1.5443 (0.0148) 115.58 (1.07) C9 - N1 C10 - Distance Angles C11 1.4940 (0.0153) C9 1.5443 (0.0148) 111.31 (1.36) C10 - C11 C11 - Distance Angles C12 1.4173 (0.0177) C10 1.4940 (0.0153) 114.48 (1.71) C11 - C12 C12 - Distance Angles C11 1.4173 (0.0177) C12 - C13 - Distance Angles N1 1.4914 (0.0118) C14 1.5046 (0.0138) 118.95 (1.00) C13 - N1 C14 - Distance Angles C13 1.5046 (0.0137) C15 1.5437 (0.0143) 110.92 (1.05) C14 - C13 C15 - Distance Angles C16 1.5062 (0.0146) C14 1.5437 (0.0143) 111.55 (1.22) C15 - C16 C16 - Distance Angles C15 1.5062 (0.0146) C16 - N2 - Distance Angles C29 1.5070 (0.0124) C25 1.5187 (0.0119) 111.37 (0.91) C21 1.5355 (0.0119) 106.36 (0.85) 111.09 (0.86) C17 1.5406 (0.0118) 109.95 (0.88) 107.14 (0.83) 110.99 (0.90) N2 - C29 C25 C21 C17 - Distance Angles C18 1.5064 (0.0136) N2 1.5406 (0.0117) 114.99 (0.93) C17 - C18 C18 - Distance Angles C17 1.5064 (0.0136) C19 1.5427 (0.0139) 109.39 (1.02) C18 - C17 C19 - Distance Angles C20 1.4979 (0.0145) C18 1.5427 (0.0139) 111.86 (1.12) C19 - C20 C20 - Distance Angles C19 1.4979 (0.0145) C20 - C21 - Distance Angles C22 1.5098 (0.0132) N2 1.5355 (0.0118) 116.17 (0.96) C21 - C22 C22 - Distance Angles C21 1.5098 (0.0132) C23 1.5325 (0.0137) 109.43 (1.00) C22 - C21 C23 - Distance Angles C24 1.5284 (0.0142) C22 1.5325 (0.0137) 111.07 (1.16) C23 - C24 C24 - Distance Angles C23 1.5284 (0.0142) C24 - C25 - Distance Angles N2 1.5187 (0.0119) C26 1.5380 (0.0130) 116.29 (0.93) C25 - N2 C26 - Distance Angles C25 1.5380 (0.0130) C27 1.5368 (0.0132) 109.80 (0.94) C26 - C25 C27 - Distance Angles C28 1.4770 (0.0140) C26 1.5368 (0.0133) 111.69 (1.10) C27 - C28 C28 - Distance Angles C27 1.4770 (0.0140) C28 - C29 - Distance Angles N2 1.5070 (0.0124) C30 1.5083 (0.0134) 117.15 (1.06) C29 - N2 C30 - Distance Angles C29 1.5083 (0.0134) C31 1.5247 (0.0151) 111.18 (1.15) C30 - C29 C31 - Distance Angles C32 1.4897 (0.0149) C30 1.5247 (0.0151) 113.85 (1.30) C31 - C32 C32 - Distance Angles C31 1.4897 (0.0150) C32 - N3 - Distance Angles C41 1.5031 (0.0118) C45 1.5149 (0.0117) 110.73 (0.93) C37 1.5375 (0.0116) 111.34 (0.85) 107.70 (0.83) C33 1.5397 (0.0122) 107.09 (0.81) 110.25 (0.86) 109.73 (0.88) N3 - C41 C45 C37 C33 - Distance Angles C34 1.5006 (0.0131) N3 1.5397 (0.0121) 115.77 (0.93) C33 - C34 C34 - Distance Angles C33 1.5006 (0.0131) C35 1.5334 (0.0140) 110.70 (1.06) C34 - C33 C35 - Distance Angles C36 1.4833 (0.0141) C34 1.5334 (0.0140) 112.71 (1.15) C35 - C36 C36 - Distance Angles C35 1.4833 (0.0141) C36 - C37 - Distance Angles C38 1.4963 (0.0130) N3 1.5375 (0.0116) 115.31 (0.93) C37 - C38 C38 - Distance Angles C37 1.4963 (0.0129) C39 1.5279 (0.0131) 110.11 (0.97) C38 - C37 C39 - Distance Angles C38 1.5279 (0.0131) C40 1.5272 (0.0138) 111.32 (1.03) C39 - C38 C40 - Distance Angles C39 1.5272 (0.0138) C40 - C41 - Distance Angles N3 1.5031 (0.0118) C42 1.5335 (0.0129) 117.78 (0.95) C41 - N3 C42 - Distance Angles C43 1.5036 (0.0138) C41 1.5335 (0.0129) 110.25 (0.99) C42 - C43 C43 - Distance Angles C44 1.4970 (0.0139) C42 1.5036 (0.0138) 113.37 (1.20) C43 - C44 C44 - Distance Angles C43 1.4970 (0.0139) C44 - C45 - Distance Angles C46 1.4654 (0.0141) N3 1.5149 (0.0117) 117.89 (1.05) C45 - C46 C46 - Distance Angles C45 1.4654 (0.0142) C47 1.5733 (0.0171) 110.94 (1.27) C46 - C45 C47 - Distance Angles C48 1.4427 (0.0184) C46 1.5733 (0.0171) 113.22 (2.17) C47 - C48 C48 - Distance Angles C47 1.4427 (0.0184) C48 - N4 - Distance Angles C57 1.5213 (0.0112) C61 1.5248 (0.0121) 111.53 (0.87) C53 1.5264 (0.0112) 107.05 (0.79) 112.18 (0.87) C49 1.5442 (0.0116) 110.99 (0.82) 104.07 (0.78) 111.10 (0.85) N4 - C57 C61 C53 C49 - Distance Angles C50 1.5056 (0.0130) N4 1.5442 (0.0115) 115.02 (0.92) C49 - C50 C50 - Distance Angles C49 1.5056 (0.0130) C51 1.5362 (0.0136) 108.18 (1.01) C50 - C49 C51 - Distance Angles C52 1.4955 (0.0147) C50 1.5362 (0.0136) 112.15 (1.19) C51 - C52 C52 - Distance Angles C51 1.4955 (0.0147) C52 - C53 - Distance Angles C54 1.4899 (0.0132) N4 1.5264 (0.0112) 116.34 (0.93) C53 - C54 C54 - Distance Angles C53 1.4899 (0.0132) C55 1.5203 (0.0134) 108.60 (1.01) C54 - C53 C55 - Distance Angles C56 1.5006 (0.0143) C54 1.5203 (0.0134) 114.77 (1.15) C55 - C56 C56 - Distance Angles C55 1.5006 (0.0143) C56 - C57 - Distance Angles C58 1.5222 (0.0128) N4 1.5213 (0.0112) 117.08 (0.89) C57 - C58 C58 - Distance Angles C57 1.5222 (0.0128) C59 1.5277 (0.0138) 110.58 (1.00) C58 - C57 C59 - Distance Angles C60 1.4571 (0.0150) C58 1.5277 (0.0138) 111.92 (1.24) C59 - C60 C60 - Distance Angles C59 1.4571 (0.0150) C60 - C61 - Distance Angles C62 1.4942 (0.0135) N4 1.5248 (0.0121) 116.31 (0.95) C61 - C62 C62 - Distance Angles C61 1.4942 (0.0136) C63 1.5352 (0.0150) 107.63 (1.11) C62 - C61 C63 - Distance Angles C64 1.4604 (0.0163) C62 1.5352 (0.0150) 112.37 (1.39) C63 - C64 C64 - Distance Angles C63 1.4604 (0.0164) C64 - N5 - Distance Angles C77 1.5049 (0.0120) C73 1.5113 (0.0125) 107.34 (0.88) C69 1.5326 (0.0119) 111.38 (0.88) 110.74 (0.91) C65 1.5433 (0.0118) 110.85 (0.91) 109.80 (0.91) 106.76 (0.81) N5 - C77 C73 C69 C65 - Distance Angles C66 1.5137 (0.0140) N5 1.5433 (0.0118) 114.26 (0.96) C65 - C66 C66 - Distance Angles C65 1.5137 (0.0140) C67 1.5391 (0.0145) 110.23 (1.17) C66 - C65 C67 - Distance Angles C68 1.4637 (0.0165) C66 1.5391 (0.0145) 108.55 (1.37) C67 - C68 C68 - Distance Angles C67 1.4637 (0.0166) C68 - C69 - Distance Angles C70 1.4937 (0.0125) N5 1.5326 (0.0119) 116.70 (0.92) C69 - C70 C70 - Distance Angles C69 1.4937 (0.0125) C71 1.5172 (0.0133) 110.07 (0.94) C70 - C69 C71 - Distance Angles C70 1.5172 (0.0133) C72 1.5163 (0.0135) 109.99 (1.08) C71 - C70 C72 - Distance Angles C71 1.5163 (0.0134) C72 - C73 - Distance Angles N5 1.5113 (0.0125) C74 1.5385 (0.0140) 115.92 (1.02) C73 - N5 C74 - Distance Angles C75 1.5184 (0.0149) C73 1.5385 (0.0139) 110.75 (1.16) C74 - C75 C75 - Distance Angles C76 1.4524 (0.0154) C74 1.5184 (0.0149) 111.15 (1.29) C75 - C76 C76 - Distance Angles C75 1.4524 (0.0153) C76 - C77 - Distance Angles N5 1.5049 (0.0120) C78 1.5180 (0.0135) 117.25 (1.00) C77 - N5 C78 - Distance Angles C77 1.5180 (0.0135) C79 1.5259 (0.0140) 109.25 (1.00) C78 - C77 C79 - Distance Angles C80 1.5079 (0.0143) C78 1.5259 (0.0141) 112.90 (1.19) C79 - C80 C80 - Distance Angles C79 1.5079 (0.0143) C80 - N6 - Distance Angles C93 1.5225 (0.0125) C89 1.5297 (0.0118) 113.76 (0.99) C85 1.5323 (0.0121) 106.63 (0.89) 110.86 (0.96) C81 1.5523 (0.0121) 110.62 (0.95) 104.37 (0.85) 110.67 (0.89) N6 - C93 C89 C85 C81 - Distance Angles C82 1.5291 (0.0132) N6 1.5523 (0.0120) 114.42 (0.93) C81 - C82 C82 - Distance Angles C81 1.5291 (0.0132) C83 1.5423 (0.0145) 106.82 (1.04) C82 - C81 C83 - Distance Angles C84 1.4758 (0.0155) C82 1.5423 (0.0145) 112.47 (1.29) C83 - C84 C84 - Distance Angles C83 1.4758 (0.0155) C84 - C85 - Distance Angles C86 1.5078 (0.0134) N6 1.5323 (0.0121) 116.47 (0.98) C85 - C86 C86 - Distance Angles C85 1.5078 (0.0134) C87 1.5364 (0.0137) 107.39 (1.01) C86 - C85 C87 - Distance Angles C88 1.5177 (0.0144) C86 1.5364 (0.0138) 111.79 (1.22) C87 - C88 C88 - Distance Angles C87 1.5177 (0.0144) C88 - C89 - Distance Angles C90 1.5216 (0.0150) N6 1.5297 (0.0119) 113.89 (1.03) C89 - C90 C90 - Distance Angles C91 1.4972 (0.0156) C89 1.5216 (0.0150) 112.30 (1.41) C90 - C91 C91 - Distance Angles C92 1.3839 (0.0183) C90 1.4972 (0.0156) 111.34 (2.03) C91 - C92 C92 - Distance Angles C91 1.3839 (0.0184) C92 - C93 - Distance Angles C94 1.4985 (0.0148) N6 1.5225 (0.0125) 116.11 (1.11) C93 - C94 C94 - Distance Angles C93 1.4985 (0.0148) C95 1.5534 (0.0161) 111.53 (1.33) C94 - C93 C95 - Distance Angles C96 1.5264 (0.0170) C94 1.5534 (0.0162) 107.67 (1.48) C95 - C96 C96 - Distance Angles C95 1.5264 (0.0169) C96 - P1 - Distance Angles O1 1.5077 (0.0077) O3 1.5205 (0.0073) 114.50 (0.54) O2 1.5492 (0.0082) 110.33 (0.59) 109.07 (0.44) O4 1.5579 (0.0072) 108.55 (0.41) 108.67 (0.50) 105.31 (0.51) P1 - O1 O3 O2 O1 - Distance Angles P1 1.5077 (0.0077) O1 - O2 - Distance Angles P1 1.5492 (0.0081) O2 - O3 - Distance Angles P1 1.5205 (0.0073) O3 - O4 - Distance Angles P1 1.5579 (0.0072) O4 - P2 - Distance Angles O5 1.5018 (0.0083) O6 1.5095 (0.0084) 113.32 (0.62) O7 1.5486 (0.0075) 108.81 (0.56) 110.04 (0.46) O8 1.5621 (0.0073) 109.38 (0.45) 108.10 (0.52) 106.99 (0.50) P2 - O5 O6 O7 O5 - Distance Angles P2 1.5018 (0.0083) O5 - O6 - Distance Angles P2 1.5095 (0.0084) O6 - O7 - Distance Angles P2 1.5486 (0.0075) O7 - O8 - Distance Angles P2 1.5621 (0.0073) O8 - P3 - Distance Angles O10 1.4995 (0.0078) O12 1.5194 (0.0074) 113.46 (0.53) O11 1.5481 (0.0075) 109.65 (0.43) 109.60 (0.49) O9 1.5552 (0.0079) 110.12 (0.55) 108.38 (0.42) 105.30 (0.51) P3 - O10 O12 O11 O9 - Distance Angles P3 1.5552 (0.0079) O9 - O10 - Distance Angles P3 1.4995 (0.0078) O10 - O11 - Distance Angles P3 1.5481 (0.0074) O11 - O12 - Distance Angles P3 1.5194 (0.0074) O12 - P4 - Distance Angles O15 1.5052 (0.0077) O13 1.5126 (0.0078) 113.69 (0.53) O16 1.5454 (0.0080) 109.75 (0.44) 109.52 (0.54) O14 1.5697 (0.0074) 109.90 (0.50) 109.42 (0.43) 104.13 (0.49) P4 - O15 O13 O16 O13 - Distance Angles P4 1.5126 (0.0078) O13 - O14 - Distance Angles P4 1.5697 (0.0074) O14 - O15 - Distance Angles P4 1.5052 (0.0077) O15 - O16 - Distance Angles P4 1.5454 (0.0080) O16 - P5 - Distance Angles O18 1.4772 (0.0099) O19 1.5215 (0.0082) 115.22 (0.72) O20 1.5256 (0.0096) 106.81 (0.79) 109.30 (0.53) O17 1.5453 (0.0086) 108.82 (0.53) 108.14 (0.55) 108.37 (0.71) P5 - O18 O19 O20 O17 - Distance Angles P5 1.5453 (0.0086) O17 - O18 - Distance Angles P5 1.4772 (0.0099) O18 - O19 - Distance Angles P5 1.5215 (0.0082) O19 - O20 - Distance Angles P5 1.5256 (0.0096) O20 - P6 - Distance Angles O21 1.4950 (0.0083) O24 1.4952 (0.0102) 112.62 (0.66) O22 1.5161 (0.0109) 108.25 (0.63) 118.47 (0.79) O23 1.5503 (0.0120) 107.92 (0.80) 108.81 (0.56) 99.62 (0.82) P6 - O21 O24 O22 O21 - Distance Angles P6 1.4950 (0.0083) O21 - O22 - Distance Angles P6 1.5161 (0.0108) O22 - O23 - Distance Angles P6 1.5503 (0.0120) O23 - O24 - Distance Angles P6 1.4952 (0.0101) O24 - C97 - Distance Angles Cl1 1.7190 (0.0127) Cl2 1.7483 (0.0130) 113.64 (0.92) C97 - Cl1 Cl1 - Distance Angles C97 1.7190 (0.0127) Cl1 - Cl2 - Distance Angles C97 1.7483 (0.0130) Cl2 - C98 - Distance Angles Cl3 1.7413 (0.0123) Cl4 1.7524 (0.0121) 111.45 (0.73) C98 - Cl3 Cl3 - Distance Angles C98 1.7413 (0.0124) Cl3 - Cl4 - Distance Angles C98 1.7524 (0.0121) Cl4 - C99 - Distance Angles Cl5 1.7239 (0.0138) Cl6 1.7638 (0.0145) 110.87 (0.99) C99 - Cl5 Cl5 - Distance Angles C99 1.7239 (0.0139) Cl5 - Cl6 - Distance Angles C99 1.7638 (0.0145) Cl6 - C100 - Distance Angles Cl7 1.7033 (0.0141) Cl8 1.7601 (0.0134) 108.50 (0.90) C100 - Cl7 Cl7 - Distance Angles C100 1.7033 (0.0141) Cl7 - Cl8 - Distance Angles C100 1.7601 (0.0134) Cl8 - C101 - Distance Angles Cl9 1.7330 (0.0122) Cl10 1.7731 (0.0121) 111.74 (0.76) C101 - Cl9 Cl9 - Distance Angles C101 1.7330 (0.0122) Cl9 - Cl10 - Distance Angles C101 1.7731 (0.0122) Cl10 - C102 - Distance Angles Cl11 1.7523 (0.0123) Cl12 1.7633 (0.0119) 110.93 (0.71) C102 - Cl11 Cl11 - Distance Angles C102 1.7523 (0.0123) Cl11 - Cl12 - Distance Angles C102 1.7633 (0.0119) Cl12 - C103 - Distance Angles Cl13 1.7421 (0.0128) Cl14 1.7578 (0.0134) 110.41 (0.78) C103 - Cl13 Cl13 - Distance Angles C103 1.7421 (0.0129) Cl13 - Cl14 - Distance Angles C103 1.7578 (0.0134) Cl14 - C104 - Distance Angles Cl15 1.7397 (0.0152) Cl16 1.7691 (0.0147) 110.61 (1.15) C104 - Cl15 Cl15 - Distance Angles C104 1.7397 (0.0152) Cl15 - Cl16 - Distance Angles C104 1.7691 (0.0146) Cl16 - Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.84 1.70 2.507(11) 160.4 O2-H02...O5 0.84 1.66 2.484(10) 167.6 O4-H04...O1_$1 0.84 1.70 2.518(10) 162.7 O7-H07...O24 0.84 1.71 2.525(9) 163.5 O8-H08...O3 0.84 1.74 2.565(11) 165.6 O9-H09...O13 0.84 1.71 2.521(10) 161.6 O11-H011...O10_$2 0.84 1.73 2.548(8) 165.1 O14-H014...O12 0.84 1.78 2.532(13) 147.4 O16-H016...O18 0.84 1.72 2.544(9) 167.3 O17-H017...O15 0.84 1.68 2.448(12) 150.2 O20-H020...O21_$3 0.84 2.43 2.639(16) 95.2 O22-H022...O19_$4 0.84 1.70 2.455(14) 148.5 O23-H023...O6 Hydrogen bonds with H..A < r(A) + 2.000 Angstroms and 110 deg. D-H d(D-H) d(H..A)