TITL 01mel003 in P2(1)/c CELL 0.71073 21.7299 21.3998 17.0880 90 91.318 90 ZERR 16 0.0004 0.0004 0.0004 0 0.003 0 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H N O S UNIT 256 592 16 64 16 SHEL 7 0.84 ISOR 0.005 C52 C30 C12 DFIX 1.54 0.002 C52 C51 ACTA SIZE 0.1 0.1 0.1 OMIT 2 6 0 TEMP -153 HTAB HTAB O10 O3 HTAB O4 O9 HTAB O8 O13 HTAB O15 O6 FMAP 2 PLAN 30 BOND L.S. 4 WGHT 0.136800 1.099900 EXTI 0.000000 FVAR 0.14635 C1 1 0.368576 -0.042674 0.673780 11.00000 0.02809 0.02950 = 0.04159 -0.00001 -0.00733 0.00762 AFIX 23 H1A 2 0.360789 0.000566 0.691616 11.00000 -1.20000 H1B 2 0.328258 -0.063956 0.668259 11.00000 -1.20000 AFIX 0 C2 1 0.398091 -0.040008 0.593339 11.00000 0.04157 0.03868 = 0.03832 0.00372 -0.00546 0.00754 AFIX 23 H2A 2 0.436806 -0.015692 0.597063 11.00000 -1.20000 H2B 2 0.408264 -0.082854 0.576028 11.00000 -1.20000 AFIX 0 C3 1 0.354419 -0.009682 0.533665 11.00000 0.07738 0.05165 = 0.03695 -0.00248 -0.00785 0.02464 AFIX 23 H3A 2 0.345558 0.033756 0.549850 11.00000 -1.20000 H3B 2 0.315079 -0.033018 0.531416 11.00000 -1.20000 AFIX 0 C4 1 0.383121 -0.009458 0.452560 11.00000 0.10280 0.05451 = 0.04163 0.00490 -0.00762 0.02614 AFIX 33 H4A 2 0.354629 0.010265 0.414755 11.00000 -1.50000 H4B 2 0.391252 -0.052530 0.436289 11.00000 -1.50000 H4C 2 0.421834 0.014037 0.454783 11.00000 -1.50000 AFIX 0 C5 1 0.419416 -0.143028 0.712930 11.00000 0.03500 0.02485 = 0.03838 -0.00194 -0.00551 0.00233 AFIX 23 H5A 2 0.441612 -0.163875 0.756923 11.00000 -1.20000 H5B 2 0.447143 -0.142758 0.667764 11.00000 -1.20000 AFIX 0 C6 1 0.362970 -0.181757 0.691269 11.00000 0.04524 0.03216 = 0.07735 -0.01396 -0.02350 0.00057 AFIX 23 H6A 2 0.345041 -0.166692 0.640935 11.00000 -1.20000 H6B 2 0.331620 -0.176634 0.731909 11.00000 -1.20000 AFIX 0 C7 1 0.379730 -0.250961 0.683929 11.00000 0.06155 0.03268 = 0.05735 -0.01341 -0.00797 -0.00366 AFIX 23 H7A 2 0.345372 -0.273081 0.656824 11.00000 -1.20000 H7B 2 0.416446 -0.254773 0.651020 11.00000 -1.20000 AFIX 0 C8 1 0.392650 -0.281902 0.759887 11.00000 0.08587 0.03729 = 0.08324 0.00844 -0.00241 -0.01138 AFIX 33 H8A 2 0.403463 -0.325743 0.750949 11.00000 -1.50000 H8B 2 0.356025 -0.279758 0.792191 11.00000 -1.50000 H8C 2 0.427026 -0.260717 0.786878 11.00000 -1.50000 AFIX 0 C9 1 0.469128 -0.045972 0.748208 11.00000 0.02695 0.03407 = 0.03174 -0.00141 0.00017 -0.00093 AFIX 23 H9A 2 0.492218 -0.050126 0.699207 11.00000 -1.20000 H9B 2 0.492051 -0.069388 0.789465 11.00000 -1.20000 AFIX 0 C10 1 0.467982 0.022827 0.771198 11.00000 0.03913 0.02902 = 0.05307 -0.00376 0.00135 -0.00788 AFIX 23 H10A 2 0.443197 0.046176 0.731632 11.00000 -1.20000 H10B 2 0.447407 0.026987 0.822027 11.00000 -1.20000 AFIX 0 C11 1 0.586376 0.031108 0.766822 11.00000 0.03803 0.07533 = 0.13779 -0.02414 0.00691 -0.00331 AFIX 33 H11A 2 0.615265 0.060771 0.791337 11.00000 -1.50000 H11B 2 0.594040 0.028560 0.710620 11.00000 -1.50000 H11C 2 0.592100 -0.010218 0.790603 11.00000 -1.50000 AFIX 0 C12 1 0.528252 0.050648 0.777693 11.00000 0.08972 0.08837 = 0.19368 -0.02895 0.00890 -0.01697 AFIX 23 H12A 2 0.524707 0.087937 0.743596 11.00000 -1.20000 H12B 2 0.529723 0.067188 0.831809 11.00000 -1.20000 AFIX 0 C13 1 0.370321 -0.073829 0.810943 11.00000 0.03078 0.03248 = 0.04392 -0.00274 0.01018 -0.00199 AFIX 23 H13A 2 0.329243 -0.092411 0.800373 11.00000 -1.20000 H13B 2 0.364066 -0.029544 0.825508 11.00000 -1.20000 AFIX 0 C14 1 0.400429 -0.107790 0.880404 11.00000 0.05643 0.07979 = 0.03573 0.00422 0.00586 0.01263 AFIX 23 H14A 2 0.407307 -0.151901 0.865491 11.00000 -1.20000 H14B 2 0.441236 -0.088758 0.891450 11.00000 -1.20000 AFIX 0 C15 1 0.365047 -0.106556 0.952189 11.00000 0.07738 0.06762 = 0.05390 0.00642 0.01303 -0.00571 AFIX 23 H15A 2 0.324109 -0.125323 0.941221 11.00000 -1.20000 H15B 2 0.358519 -0.062494 0.967580 11.00000 -1.20000 AFIX 0 C16 1 0.395067 -0.140622 1.019619 11.00000 0.08725 0.08340 = 0.04736 0.02172 0.00110 -0.00189 AFIX 33 H16A 2 0.369028 -0.137538 1.065530 11.00000 -1.50000 H16B 2 0.435338 -0.121904 1.031679 11.00000 -1.50000 H16C 2 0.400446 -0.184679 1.005702 11.00000 -1.50000 AFIX 0 C17 1 0.309767 0.303631 0.892021 11.00000 0.04229 0.03619 = 0.02084 0.00333 -0.00038 -0.00367 AFIX 23 H17A 2 0.345506 0.313001 0.859089 11.00000 -1.20000 H17B 2 0.281329 0.276797 0.860855 11.00000 -1.20000 AFIX 0 C18 1 0.277238 0.364236 0.909494 11.00000 0.06529 0.03643 = 0.02791 -0.00119 0.00305 -0.00216 AFIX 23 H18A 2 0.301085 0.387940 0.949641 11.00000 -1.20000 H18B 2 0.236035 0.355323 0.930382 11.00000 -1.20000 AFIX 0 C19 1 0.270520 0.403553 0.834113 11.00000 0.07261 0.04361 = 0.04609 0.00406 0.00249 0.00419 AFIX 23 H19A 2 0.252085 0.444398 0.847384 11.00000 -1.20000 H19B 2 0.312014 0.411652 0.813626 11.00000 -1.20000 AFIX 0 C20 1 0.231615 0.373285 0.770630 11.00000 0.07962 0.06623 = 0.05505 0.00754 -0.02433 0.00903 AFIX 33 H20A 2 0.229926 0.400515 0.724521 11.00000 -1.50000 H20B 2 0.189880 0.366646 0.789530 11.00000 -1.50000 H20C 2 0.249725 0.333000 0.756538 11.00000 -1.50000 AFIX 0 C21 1 0.281504 0.254792 1.020411 11.00000 0.03466 0.03470 = 0.01801 0.00063 0.00186 -0.00150 AFIX 23 H21A 2 0.298962 0.231155 1.065505 11.00000 -1.20000 H21B 2 0.267157 0.295563 1.040409 11.00000 -1.20000 AFIX 0 C22 1 0.226413 0.219395 0.988025 11.00000 0.03220 0.04117 = 0.03711 0.00271 -0.00373 -0.00449 AFIX 23 H22A 2 0.240286 0.179957 0.963811 11.00000 -1.20000 H22B 2 0.205381 0.244716 0.946961 11.00000 -1.20000 AFIX 0 C23 1 0.181690 0.204808 1.052509 11.00000 0.05004 0.10541 = 0.04211 0.01172 -0.00461 -0.02850 AFIX 23 H23A 2 0.147031 0.180114 1.030079 11.00000 -1.20000 H23B 2 0.202898 0.178651 1.092582 11.00000 -1.20000 AFIX 0 C24 1 0.156344 0.261962 1.091521 11.00000 0.05670 0.19193 = 0.05430 -0.04925 0.02255 -0.03144 AFIX 33 H24A 2 0.127932 0.249284 1.132311 11.00000 -1.50000 H24B 2 0.134338 0.287673 1.052541 11.00000 -1.50000 H24C 2 0.190240 0.286184 1.115140 11.00000 -1.50000 AFIX 0 C25 1 0.357988 0.206519 0.930856 11.00000 0.04133 0.04939 = 0.02395 -0.00838 -0.00142 0.01104 AFIX 23 H25A 2 0.392254 0.216884 0.895937 11.00000 -1.20000 H25B 2 0.325406 0.186072 0.898517 11.00000 -1.20000 AFIX 0 C26 1 0.381263 0.160140 0.991839 11.00000 0.05266 0.04927 = 0.03246 -0.01118 -0.00873 0.01625 AFIX 23 H26A 2 0.412885 0.180334 1.025944 11.00000 -1.20000 H26B 2 0.346819 0.146992 1.025007 11.00000 -1.20000 AFIX 0 C27 1 0.408713 0.103327 0.952752 11.00000 0.05200 0.07299 = 0.04684 -0.01821 -0.01317 0.03009 AFIX 23 H27A 2 0.377608 0.084320 0.916826 11.00000 -1.20000 H27B 2 0.444246 0.116335 0.921379 11.00000 -1.20000 AFIX 0 C28 1 0.429485 0.055699 1.012592 11.00000 0.08115 0.05818 = 0.07297 -0.02238 -0.03565 0.02971 AFIX 33 H28A 2 0.447888 0.019926 0.986024 11.00000 -1.50000 H28B 2 0.394029 0.041590 1.042296 11.00000 -1.50000 H28C 2 0.460059 0.074579 1.048404 11.00000 -1.50000 AFIX 0 C29 1 0.381497 0.301822 1.009928 11.00000 0.04411 0.06464 = 0.02171 -0.00653 -0.00298 -0.02889 AFIX 23 H29A 2 0.361560 0.336851 1.037446 11.00000 -1.20000 H29B 2 0.398983 0.273349 1.050324 11.00000 -1.20000 AFIX 0 C30 1 0.433873 0.327884 0.962883 11.00000 0.07081 0.12515 = 0.05136 -0.00423 -0.00167 -0.04557 AFIX 23 H30A 2 0.417723 0.356017 0.921256 11.00000 -1.20000 H30B 2 0.456890 0.293529 0.938077 11.00000 -1.20000 AFIX 0 C31 1 0.479506 0.367025 1.024638 11.00000 0.06371 0.07464 = 0.16958 0.01980 0.03978 -0.01525 AFIX 23 H31A 2 0.500972 0.401942 0.998815 11.00000 -1.20000 H31B 2 0.457162 0.382815 1.070445 11.00000 -1.20000 AFIX 0 C32 1 0.519067 0.318347 1.044188 11.00000 0.08945 0.07383 = 0.19579 0.05739 0.03264 0.01229 AFIX 33 H32A 2 0.551215 0.333500 1.080604 11.00000 -1.50000 H32B 2 0.538060 0.302367 0.996727 11.00000 -1.50000 H32C 2 0.495888 0.284768 1.069051 11.00000 -1.50000 AFIX 0 C33 1 0.817428 0.195014 0.896445 11.00000 0.04021 0.04244 = 0.02882 0.00307 -0.00929 -0.00625 AFIX 23 H33A 2 0.794330 0.225038 0.862900 11.00000 -1.20000 H33B 2 0.851156 0.177818 0.864962 11.00000 -1.20000 AFIX 0 C34 1 0.774990 0.142496 0.916500 11.00000 0.06042 0.05393 = 0.04372 0.00971 -0.01739 -0.02343 AFIX 23 H34A 2 0.740168 0.159014 0.946607 11.00000 -1.20000 H34B 2 0.797373 0.111772 0.949811 11.00000 -1.20000 AFIX 0 C35 1 0.750147 0.109977 0.842349 11.00000 0.06603 0.04854 = 0.05993 0.00024 -0.01961 -0.01602 AFIX 23 H35A 2 0.716666 0.081135 0.856866 11.00000 -1.20000 H35B 2 0.732232 0.141893 0.806608 11.00000 -1.20000 AFIX 0 C36 1 0.797397 0.074330 0.800190 11.00000 0.10577 0.06712 = 0.08083 -0.01142 -0.01754 -0.01323 AFIX 33 H36A 2 0.778825 0.055850 0.752786 11.00000 -1.50000 H36B 2 0.813800 0.041072 0.834128 11.00000 -1.50000 H36C 2 0.830862 0.102457 0.785733 11.00000 -1.50000 AFIX 0 C37 1 0.884575 0.187349 1.017526 11.00000 0.04346 0.03915 = 0.03056 0.01196 -0.01319 -0.00210 AFIX 23 H37A 2 0.902905 0.212361 1.060868 11.00000 -1.20000 H37B 2 0.856696 0.156323 1.041012 11.00000 -1.20000 AFIX 0 C38 1 0.935485 0.152667 0.978265 11.00000 0.05129 0.04117 = 0.05208 0.01262 -0.00532 0.00714 AFIX 23 H38A 2 0.962877 0.182402 0.951551 11.00000 -1.20000 H38B 2 0.918141 0.123321 0.938775 11.00000 -1.20000 AFIX 0 C39 1 0.971553 0.116825 1.041510 11.00000 0.06600 0.07318 = 0.08223 0.02226 0.00858 0.03613 AFIX 23 H39A 2 0.986363 0.147056 1.081550 11.00000 -1.20000 H39B 2 0.942974 0.087770 1.067364 11.00000 -1.20000 AFIX 0 C40 1 1.022004 0.082532 1.015946 11.00000 0.15439 0.12788 = 0.12443 0.04065 0.02253 0.00972 AFIX 33 H40A 2 1.041259 0.060555 1.060467 11.00000 -1.50000 H40B 2 1.051986 0.110932 0.992924 11.00000 -1.50000 H40C 2 1.008142 0.052062 0.976522 11.00000 -1.50000 AFIX 0 C41 1 0.797670 0.257815 1.018642 11.00000 0.02779 0.04699 = 0.02465 0.00246 -0.00199 -0.00795 AFIX 23 H41A 2 0.774594 0.222715 1.041711 11.00000 -1.20000 H41B 2 0.819041 0.280082 1.062171 11.00000 -1.20000 AFIX 0 C42 1 0.752024 0.302077 0.980598 11.00000 0.03553 0.07134 = 0.03851 0.00665 -0.00507 0.00636 AFIX 23 H42A 2 0.731596 0.281421 0.935136 11.00000 -1.20000 H42B 2 0.773786 0.339542 0.961491 11.00000 -1.20000 AFIX 0 C43 1 0.703860 0.321526 1.039357 11.00000 0.04602 0.05965 = 0.04344 0.00132 -0.00093 0.00470 AFIX 23 H43A 2 0.671569 0.346290 1.011776 11.00000 -1.20000 H43B 2 0.684140 0.283503 1.060240 11.00000 -1.20000 AFIX 0 C44 1 0.729867 0.359894 1.107684 11.00000 0.05272 0.05136 = 0.05678 0.00259 -0.00423 0.00606 AFIX 33 H44A 2 0.696767 0.369987 1.143573 11.00000 -1.50000 H44B 2 0.747774 0.398643 1.087812 11.00000 -1.50000 H44C 2 0.761770 0.335704 1.135567 11.00000 -1.50000 AFIX 0 C45 1 0.884708 0.281964 0.929708 11.00000 0.03141 0.03229 = 0.02599 0.00594 -0.00196 -0.00131 AFIX 23 H45A 2 0.912261 0.262541 0.891299 11.00000 -1.20000 H45B 2 0.856855 0.310705 0.900483 11.00000 -1.20000 AFIX 0 C46 1 0.923652 0.320218 0.986186 11.00000 0.03727 0.03895 = 0.03312 0.00137 -0.00428 -0.00300 AFIX 23 H46A 2 0.956311 0.293557 1.009898 11.00000 -1.20000 H46B 2 0.897728 0.336039 1.028761 11.00000 -1.20000 AFIX 0 C47 1 0.952643 0.374625 0.944270 11.00000 0.03171 0.02705 = 0.04601 0.00208 0.00735 0.00126 AFIX 23 H47A 2 0.920047 0.404423 0.927612 11.00000 -1.20000 H47B 2 0.972862 0.359150 0.896693 11.00000 -1.20000 AFIX 0 C48 1 0.999699 0.408316 0.995690 11.00000 0.05495 0.03795 = 0.06546 -0.00458 0.00423 -0.01037 AFIX 33 H48A 2 1.017507 0.443007 0.966393 11.00000 -1.50000 H48B 2 1.032378 0.379119 1.011684 11.00000 -1.50000 H48C 2 0.979646 0.424611 1.042248 11.00000 -1.50000 AFIX 0 C49 1 0.955084 0.549420 0.753168 11.00000 0.02693 0.05919 = 0.04283 0.00334 0.00020 -0.00837 AFIX 23 H49A 2 0.978435 0.572049 0.712959 11.00000 -1.20000 H49B 2 0.964097 0.569927 0.804085 11.00000 -1.20000 AFIX 0 C50 1 0.978708 0.483219 0.757433 11.00000 0.03521 0.07138 = 0.05882 0.01058 -0.00174 0.01129 AFIX 23 H50A 2 0.971559 0.461227 0.707071 11.00000 -1.20000 H50B 2 0.958475 0.459611 0.799512 11.00000 -1.20000 AFIX 0 C51 1 1.050826 0.491231 0.776190 11.00000 0.11587 0.12041 = 0.15721 -0.00397 -0.01862 0.07439 AFIX 23 H51A 2 1.068926 0.520688 0.738428 11.00000 -1.20000 H51B 2 1.057183 0.508482 0.829522 11.00000 -1.20000 AFIX 0 C52 1 1.082389 0.427480 0.770318 11.00000 0.25416 0.26320 = 0.25755 0.01109 0.00523 -0.00453 AFIX 33 H52A 2 1.126407 0.432045 0.782776 11.00000 -1.50000 H52B 2 1.076964 0.411190 0.717006 11.00000 -1.50000 H52C 2 1.063996 0.398404 0.807416 11.00000 -1.50000 AFIX 0 C53 1 0.871194 0.626680 0.736353 11.00000 0.03632 0.03039 = 0.03717 -0.00346 0.00301 -0.00552 AFIX 23 H53A 2 0.825867 0.631281 0.733383 11.00000 -1.20000 H53B 2 0.885474 0.643700 0.787492 11.00000 -1.20000 AFIX 0 C54 1 0.898692 0.665944 0.671966 11.00000 0.04382 0.03871 = 0.03057 -0.00140 -0.00129 -0.01373 AFIX 23 H54A 2 0.943584 0.658337 0.670360 11.00000 -1.20000 H54B 2 0.880263 0.653509 0.620781 11.00000 -1.20000 AFIX 0 C55 1 0.886963 0.734822 0.685847 11.00000 0.04943 0.03132 = 0.03361 0.00449 -0.00584 -0.00842 AFIX 23 H55A 2 0.902933 0.746518 0.738561 11.00000 -1.20000 H55B 2 0.842072 0.742778 0.684072 11.00000 -1.20000 AFIX 0 C56 1 0.917788 0.774921 0.624761 11.00000 0.04852 0.05626 = 0.04626 0.01088 -0.00597 -0.01721 AFIX 33 H56A 2 0.909081 0.819082 0.634899 11.00000 -1.50000 H56B 2 0.901812 0.763608 0.572565 11.00000 -1.50000 H56C 2 0.962360 0.767947 0.627402 11.00000 -1.50000 AFIX 0 C57 1 0.847206 0.523862 0.793374 11.00000 0.02988 0.03151 = 0.05714 0.00113 0.00506 -0.00715 AFIX 23 H57A 2 0.850891 0.478247 0.785039 11.00000 -1.20000 H57B 2 0.803696 0.535389 0.782701 11.00000 -1.20000 AFIX 0 C58 1 0.862475 0.537772 0.879149 11.00000 0.03593 0.03522 = 0.04450 0.00034 0.00803 -0.00459 AFIX 23 H58A 2 0.904382 0.522367 0.892457 11.00000 -1.20000 H58B 2 0.861830 0.583497 0.887891 11.00000 -1.20000 AFIX 0 C59 1 0.816473 0.506634 0.931520 11.00000 0.04155 0.04405 = 0.06133 0.01547 0.01450 0.00544 AFIX 23 H59A 2 0.775747 0.526551 0.923003 11.00000 -1.20000 H59B 2 0.812551 0.462118 0.916444 11.00000 -1.20000 AFIX 0 C60 1 0.833857 0.510482 1.016513 11.00000 0.06896 0.05287 = 0.05468 0.00630 0.02451 0.00295 AFIX 33 H60A 2 0.802132 0.490103 1.047382 11.00000 -1.50000 H60B 2 0.837430 0.554432 1.032079 11.00000 -1.50000 H60C 2 0.873407 0.489436 1.025811 11.00000 -1.50000 AFIX 0 C61 1 0.873244 0.529175 0.654562 11.00000 0.03903 0.03568 = 0.03879 -0.00812 0.00412 -0.00323 AFIX 23 H61A 2 0.903160 0.546698 0.617641 11.00000 -1.20000 H61B 2 0.880863 0.483626 0.657744 11.00000 -1.20000 AFIX 0 C62 1 0.809633 0.538928 0.620127 11.00000 0.03862 0.03832 = 0.05737 -0.00670 -0.01092 -0.00247 AFIX 23 H62A 2 0.799937 0.584129 0.619305 11.00000 -1.20000 H62B 2 0.779145 0.517741 0.653148 11.00000 -1.20000 AFIX 0 C63 1 0.805257 0.513238 0.538086 11.00000 0.06782 0.06631 = 0.08483 -0.03666 -0.03567 0.02315 AFIX 23 H63A 2 0.839555 0.530609 0.507753 11.00000 -1.20000 H63B 2 0.810839 0.467359 0.540504 11.00000 -1.20000 AFIX 0 C64 1 0.747453 0.526613 0.496028 11.00000 0.09363 0.07846 = 0.12197 -0.03382 -0.04422 0.01237 AFIX 33 H64A 2 0.748092 0.507311 0.444046 11.00000 -1.50000 H64B 2 0.742461 0.571923 0.490489 11.00000 -1.50000 H64C 2 0.713033 0.509578 0.525338 11.00000 -1.50000 AFIX 0 N1 3 0.406817 -0.076098 0.736117 11.00000 0.02409 0.02672 = 0.03136 -0.00334 -0.00199 0.00137 N2 3 0.332467 0.266690 0.963234 11.00000 0.03221 0.03913 = 0.02145 -0.00575 0.00014 -0.00627 N3 3 0.846031 0.230854 0.965337 11.00000 0.03542 0.03399 = 0.02511 0.00556 -0.00862 -0.00148 N4 3 0.886755 0.556879 0.734144 11.00000 0.03102 0.03479 = 0.03627 -0.00044 -0.00006 -0.00668 O1 4 0.465625 0.310038 0.655510 11.00000 0.03927 0.05845 = 0.02694 0.00435 0.00091 -0.01236 O2 4 0.423247 0.351860 0.774039 11.00000 0.05068 0.06366 = 0.03642 -0.01386 0.00752 -0.02434 O3 4 0.359095 0.290949 0.684926 11.00000 0.03425 0.04211 = 0.03381 0.00396 -0.00910 -0.00755 O4 4 0.439590 0.242438 0.763608 11.00000 0.03846 0.06134 = 0.04346 0.01585 -0.01502 -0.00995 O5 4 0.777521 0.370053 0.651211 11.00000 0.07887 0.05872 = 0.04129 0.01078 -0.00955 0.02683 O6 4 0.873262 0.361064 0.723124 11.00000 0.03012 0.03747 = 0.09869 -0.00825 0.00834 -0.00093 O7 4 0.778393 0.379054 0.790421 11.00000 0.05491 0.04946 = 0.04722 -0.01540 0.01429 -0.00440 O8 4 0.796979 0.279779 0.731980 11.00000 0.03530 0.03329 = 0.05701 0.00695 0.00012 -0.00213 O9 4 0.382258 0.143549 0.703789 11.00000 0.03118 0.03667 = 0.08161 0.01101 0.01347 0.00677 O10 4 0.290688 0.199797 0.738240 11.00000 0.02956 0.03451 = 0.04176 -0.00551 0.00532 -0.00511 O11 4 0.286026 0.118221 0.640192 11.00000 0.08189 0.03767 = 0.03405 -0.00622 -0.01162 -0.00111 O12 4 0.301837 0.093802 0.775910 11.00000 0.05891 0.04624 = 0.04313 0.01601 0.00227 -0.00785 O13 4 0.885638 0.211144 0.678885 11.00000 0.04059 0.05184 = 0.03841 -0.00726 -0.01559 0.00939 O14 4 0.994863 0.188906 0.666923 11.00000 0.04727 0.09514 = 0.03720 -0.00355 0.00065 0.02611 O15 4 0.962102 0.280674 0.734607 11.00000 0.05048 0.04545 = 0.12343 -0.00809 -0.03844 0.00802 O16 4 0.946735 0.180015 0.791560 11.00000 0.04838 0.07836 = 0.03361 0.00842 -0.00426 0.01897 S1 5 0.421533 0.303107 0.716033 11.00000 0.03303 0.04424 = 0.02106 0.00071 -0.00272 -0.01340 S2 5 0.806483 0.351381 0.723663 11.00000 0.03330 0.02907 = 0.03322 -0.00061 0.00171 0.00281 S3 5 0.316697 0.134642 0.713188 11.00000 0.03559 0.02622 = 0.02881 0.00282 0.00188 -0.00097 S4 5 0.947482 0.211005 0.717574 11.00000 0.03881 0.04211 = 0.03390 -0.00299 -0.00656 0.01436 H10 2 0.312472 0.224547 0.718782 11.00000 0.02650 H4 2 0.424711 0.210571 0.741766 11.00000 0.08782 H8 2 0.829413 0.260358 0.707495 11.00000 0.14092 H15 2 0.931460 0.302684 0.732541 11.00000 0.17094 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 01mel003 in P2(1)/c REM R1 = 0.0735 for 8005 Fo > 4sig(Fo) and 0.1357 for all 13981 data REM 810 parameters refined using 19 restraints END WGHT 0.1135 3.0620 REM Highest difference peak 1.258, deepest hole -0.698, 1-sigma level 0.068 Q1 1 1.0196 0.1444 1.0734 11.00000 0.05 1.26 Q2 1 0.5039 0.3658 1.0838 11.00000 0.05 0.92 Q3 1 1.0977 0.5023 0.7504 11.00000 0.05 0.87 Q4 1 0.5302 0.0424 0.8126 11.00000 0.05 0.87 Q5 1 1.0902 0.5011 0.8152 11.00000 0.05 0.78 Q6 1 0.5266 0.0569 0.7363 11.00000 0.05 0.78 Q7 1 0.4505 0.2886 0.9668 11.00000 0.05 0.77 Q8 1 1.0483 0.4661 0.7384 11.00000 0.05 0.74 Q9 1 1.0417 0.4647 0.8037 11.00000 0.05 0.68 Q10 1 0.4291 0.3494 0.9655 11.00000 0.05 0.52 Q11 1 0.8286 0.5382 0.4780 11.00000 0.05 0.51 Q12 1 0.3762 -0.1491 0.9135 11.00000 0.05 0.49 Q13 1 0.4908 0.3152 1.0109 11.00000 0.05 0.47 Q14 1 0.5160 0.1076 0.7987 11.00000 0.05 0.37 Q15 1 0.5201 0.3332 1.0616 11.00000 0.05 0.36 Q16 1 0.5897 -0.0130 0.7456 11.00000 0.05 0.32 Q17 1 0.8139 0.3723 0.6421 11.00000 0.05 0.32 Q18 1 0.3882 0.1491 0.7576 11.00000 0.05 0.32 Q19 1 0.3915 0.3217 1.0047 11.00000 0.05 0.30 Q20 1 0.5404 0.0270 0.8693 11.00000 0.05 0.29 Q21 1 0.5775 0.0304 0.8415 11.00000 0.05 0.29 Q22 1 0.9754 0.0974 1.0310 11.00000 0.05 0.29 Q23 1 1.0013 0.1436 1.0063 11.00000 0.05 0.27 Q24 1 0.5067 0.2743 1.0759 11.00000 0.05 0.27 Q25 1 0.7221 0.0499 0.8420 11.00000 0.05 0.26 Q26 1 0.7590 0.1411 0.9335 11.00000 0.05 0.26 Q27 1 0.3293 0.1237 0.6397 11.00000 0.05 0.26 Q28 1 0.8730 0.3463 0.7685 11.00000 0.05 0.26 Q29 1 0.3928 -0.1203 0.8537 11.00000 0.05 0.25 Q30 1 0.4236 0.0395 0.7767 11.00000 0.05 0.24