+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + s95 started at 11:02:03 on 30-Mar-2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL s92 in P-1 CELL 0.71069 14.1460 15.6020 20.4840 81.484 71.672 71.901 ZERR 2.00 0.0050 0.0050 0.0050 0.005 0.005 0.005 LATT 1 SFAC C H N O CL CR ZN UNIT 136 104 48 60 12 4 4 V = 4072.89 F(000) = 2156.0 Mu = 1.14 mm-1 Cell Wt = 4265.55 Rho = 1.739 MERG 2 OMIT -3.00 55.00 EXTI 0.00496 SHEL 7 0.77 DELU 0.01 SIMU 0.01 SIZE 0.28 0.22 0.08 ACTA DFIX 41 O101 CL1 O102 CL1 O103 CL1 O104 CL1 DANG 41.6333 O101 O102 O101 O103 O101 O104 O102 O103 O102 O104 O103 O104 FMAP 2 PLAN 10 BOND $H WGHT 0.20000 L.S. 50 TEMP -153.00 FVAR 0.25984 0.66301 0.59853 1.38750 CR1 6 0.748064 0.060657 0.744834 11.00000 0.08383 0.03908 = 0.06947 0.01321 -0.04076 -0.03419 CR2 6 0.738877 0.437086 0.746485 11.00000 0.05919 0.02934 = 0.09450 0.00175 -0.02442 -0.02013 ZN1 7 0.914401 0.194145 0.798195 11.00000 0.06180 0.04274 = 0.05137 0.00883 -0.01947 -0.02822 ZN2 7 0.576866 0.299991 0.697358 11.00000 0.05906 0.05169 = 0.05848 0.00201 -0.01822 -0.02232 MOLE 1 C1 1 0.927187 -0.110203 0.726661 11.00000 0.13612 0.03909 = 0.11637 0.00316 -0.07060 -0.02618 AFIX 43 H1 2 0.944263 -0.091244 0.679201 11.00000 -1.20000 AFIX 0 C2 1 0.992218 -0.188715 0.749608 11.00000 0.14487 0.05699 = 0.11800 0.00376 -0.08152 -0.02604 AFIX 43 H2 2 1.054309 -0.221545 0.718643 11.00000 -1.20000 AFIX 0 C3 1 0.964982 -0.215944 0.815436 11.00000 0.14969 0.05826 = 0.12039 0.01478 -0.08981 -0.04415 AFIX 43 H3 2 1.004001 -0.272276 0.830829 11.00000 -1.20000 AFIX 0 C4 1 0.882115 -0.164613 0.861335 11.00000 0.14470 0.06072 = 0.10945 0.02261 -0.08529 -0.05264 AFIX 43 H4 2 0.866527 -0.181535 0.909181 11.00000 -1.20000 AFIX 0 C5 1 0.820966 -0.086929 0.836477 11.00000 0.12723 0.05050 = 0.10122 0.02810 -0.07327 -0.06113 C6 1 0.730301 -0.024728 0.879768 11.00000 0.12010 0.06641 = 0.08475 0.02739 -0.06670 -0.06427 C7 1 0.681329 -0.036293 0.950899 11.00000 0.12952 0.09568 = 0.08214 0.03283 -0.06526 -0.06202 AFIX 43 H7 2 0.701740 -0.091848 0.975877 11.00000 -1.20000 AFIX 0 C8 1 0.601409 0.037041 0.983555 11.00000 0.13697 0.10865 = 0.07794 0.02210 -0.06080 -0.06321 AFIX 43 H8 2 0.577260 0.035300 1.032434 11.00000 -1.20000 AFIX 0 C9 1 0.557524 0.110980 0.946530 11.00000 0.12136 0.09233 = 0.06962 0.02012 -0.03712 -0.05775 AFIX 43 H9 2 0.498475 0.157182 0.968255 11.00000 -1.20000 AFIX 0 C10 1 0.603896 0.115225 0.875058 11.00000 0.09562 0.07037 = 0.05885 0.01064 -0.03295 -0.05707 C11 1 0.577037 0.187518 0.825619 11.00000 0.07443 0.07538 = 0.05019 0.00528 -0.01828 -0.05056 C12 1 0.400990 0.392892 0.806628 11.00000 0.05900 0.06974 = 0.07704 -0.02173 -0.01247 -0.03321 C13 1 0.396089 0.460244 0.747771 11.00000 0.05569 0.06162 = 0.08841 -0.02036 -0.01893 -0.02236 C14 1 0.320398 0.540564 0.748794 11.00000 0.05971 0.07565 = 0.10483 -0.01950 -0.02571 -0.01594 C15 1 0.324385 0.598035 0.691342 11.00000 0.07711 0.07175 = 0.12068 -0.01080 -0.02940 -0.01121 C16 1 0.398570 0.572693 0.631077 11.00000 0.07090 0.05464 = 0.11817 0.00811 -0.02884 -0.01577 C17 1 0.475040 0.488964 0.631258 11.00000 0.06652 0.05384 = 0.10472 0.01295 -0.02561 -0.01549 N1 3 0.844289 -0.063026 0.768911 11.00000 0.12757 0.03838 = 0.09965 0.01178 -0.07130 -0.03788 N2 3 0.688810 0.050085 0.845324 11.00000 0.09997 0.06832 = 0.06918 0.02498 -0.04428 -0.06168 N3 3 0.497146 0.259260 0.846573 11.00000 0.07598 0.08135 = 0.05054 -0.00230 -0.02026 -0.04422 N4 3 0.482792 0.322842 0.793890 11.00000 0.06536 0.07180 = 0.05575 -0.00862 -0.01305 -0.03406 N5 3 0.330173 0.408630 0.867694 11.00000 0.08606 0.08653 = 0.09089 -0.04567 -0.00700 -0.03734 AFIX 93 H5A 2 0.336669 0.370292 0.903206 11.00000 -1.20000 H5B 2 0.276949 0.457353 0.872477 11.00000 -1.20000 AFIX 0 N6 3 0.470926 0.433551 0.687136 11.00000 0.05204 0.05416 = 0.08848 0.00033 -0.02170 -0.01322 O1 4 0.635676 0.177478 0.761345 11.00000 0.06624 0.06331 = 0.04303 0.00304 -0.01425 -0.04154 MOLE 2 SAME 0.01 C1 > O1 C21 1 0.807767 0.529616 0.835131 11.00000 0.08762 0.05551 = 0.14933 -0.02010 -0.04236 -0.02772 AFIX 43 H21 2 0.741990 0.532269 0.867446 11.00000 -1.20000 AFIX 0 C22 1 0.878814 0.560436 0.852864 11.00000 0.09677 0.06557 = 0.15925 -0.02420 -0.04616 -0.03040 AFIX 43 H22 2 0.866053 0.576612 0.898418 11.00000 -1.20000 AFIX 0 C23 1 0.964533 0.566376 0.804118 11.00000 0.09503 0.05515 = 0.15909 -0.01475 -0.05010 -0.03766 AFIX 43 H23 2 1.009407 0.594214 0.813564 11.00000 -1.20000 AFIX 0 C24 1 0.989925 0.533963 0.741361 11.00000 0.07743 0.04726 = 0.15037 -0.00325 -0.03797 -0.03370 AFIX 43 H24 2 1.053904 0.534602 0.707898 11.00000 -1.20000 AFIX 0 C25 1 0.918795 0.499614 0.727615 11.00000 0.06732 0.03742 = 0.13243 0.00574 -0.04066 -0.02672 C26 1 0.935255 0.461170 0.662645 11.00000 0.05644 0.03456 = 0.11712 0.02178 -0.03230 -0.02329 C27 1 1.022607 0.454087 0.604227 11.00000 0.05539 0.04553 = 0.12672 0.02475 -0.02410 -0.02259 AFIX 43 H27 2 1.079034 0.474844 0.604217 11.00000 -1.20000 AFIX 0 C28 1 1.023686 0.415448 0.546094 11.00000 0.06093 0.05723 = 0.11461 0.02507 -0.01090 -0.01929 AFIX 43 H28 2 1.078667 0.414392 0.504824 11.00000 -1.20000 AFIX 0 C29 1 0.945267 0.379121 0.548799 11.00000 0.05928 0.05591 = 0.09822 0.02526 -0.01836 -0.02163 AFIX 43 H29 2 0.947744 0.349797 0.510574 11.00000 -1.20000 AFIX 0 C30 1 0.860720 0.386165 0.609553 11.00000 0.04844 0.04625 = 0.08128 0.02082 -0.02383 -0.01598 C31 1 0.769565 0.355518 0.625032 11.00000 0.05081 0.03914 = 0.07313 0.01433 -0.02393 -0.01169 C32 1 0.642763 0.253104 0.556200 11.00000 0.06147 0.03985 = 0.05411 0.01103 -0.01687 -0.01373 C33 1 0.552488 0.216206 0.585310 11.00000 0.06184 0.03547 = 0.05471 0.00679 -0.02519 -0.01304 C34 1 0.513090 0.175929 0.549384 11.00000 0.06976 0.04456 = 0.06495 0.00071 -0.02616 -0.01253 AFIX 43 H34 2 0.543150 0.170851 0.501116 11.00000 -1.20000 AFIX 0 C35 1 0.430319 0.142807 0.582741 11.00000 0.07644 0.05164 = 0.07292 0.00544 -0.03154 -0.02143 AFIX 43 H35 2 0.401523 0.117735 0.556648 11.00000 -1.20000 AFIX 0 C36 1 0.388092 0.144798 0.652317 11.00000 0.06982 0.04856 = 0.07445 0.00403 -0.02641 -0.01818 AFIX 43 H36 2 0.334141 0.117751 0.676000 11.00000 -1.20000 AFIX 0 C37 1 0.429359 0.189569 0.687271 11.00000 0.06529 0.04948 = 0.06171 0.01587 -0.02398 -0.02799 AFIX 43 H37 2 0.399578 0.195615 0.735472 11.00000 -1.20000 AFIX 0 N21 3 0.829533 0.497537 0.775683 11.00000 0.08137 0.03842 = 0.13553 -0.00139 -0.03751 -0.03213 N22 3 0.861911 0.423615 0.663424 11.00000 0.05804 0.03734 = 0.09413 0.02377 -0.02489 -0.02646 N23 3 0.757207 0.313562 0.577227 11.00000 0.05353 0.03845 = 0.06420 0.01401 -0.01595 -0.01673 N24 3 0.670935 0.282319 0.602006 11.00000 0.05766 0.03474 = 0.05898 0.01115 -0.01224 -0.01986 N25 3 0.692272 0.251271 0.489152 11.00000 0.05636 0.06005 = 0.06737 -0.00275 -0.00595 -0.01287 AFIX 93 H25A 2 0.747967 0.270532 0.472892 11.00000 -1.20000 H25B 2 0.669308 0.230798 0.461085 11.00000 -1.20000 AFIX 0 N26 3 0.508518 0.223442 0.654763 11.00000 0.06171 0.04480 = 0.05282 0.01027 -0.02328 -0.02352 O21 4 0.704913 0.366618 0.687200 11.00000 0.05056 0.03558 = 0.06806 0.01043 -0.02179 -0.01481 MOLE 3 SAME 0.01 C1 > O1 C41 1 0.581477 -0.028474 0.755597 11.00000 0.09463 0.04406 = 0.10077 0.00006 -0.04016 -0.03742 AFIX 43 H41 2 0.567860 -0.026541 0.803904 11.00000 -1.20000 AFIX 0 C42 1 0.517956 -0.061342 0.731590 11.00000 0.09236 0.05449 = 0.11487 0.00065 -0.04481 -0.03821 AFIX 43 H42 2 0.458575 -0.076529 0.762138 11.00000 -1.20000 AFIX 0 C43 1 0.544160 -0.070500 0.664018 11.00000 0.09436 0.04990 = 0.11408 -0.00446 -0.04980 -0.03277 AFIX 43 H43 2 0.505283 -0.096547 0.646501 11.00000 -1.20000 AFIX 0 C44 1 0.624750 -0.043638 0.619716 11.00000 0.08607 0.04370 = 0.09409 -0.00381 -0.05070 -0.01867 AFIX 43 H44 2 0.641745 -0.049398 0.571562 11.00000 -1.20000 AFIX 0 C45 1 0.682100 -0.007339 0.646559 11.00000 0.08072 0.03537 = 0.08024 -0.00475 -0.04132 -0.01557 PART 1 C46 1 0.768996 0.026780 0.604738 21.00000 0.07733 0.03412 = 0.07162 -0.00207 -0.03658 -0.01029 C47 1 0.810031 0.029227 0.532250 21.00000 0.08304 0.03710 = 0.06915 -0.00903 -0.03370 -0.00140 AFIX 43 H47 2 0.782506 0.005143 0.504722 21.00000 -1.20000 AFIX 0 C48 1 0.892500 0.068017 0.501496 21.00000 0.09172 0.04117 = 0.06878 -0.00307 -0.02726 -0.00699 AFIX 43 H48 2 0.922039 0.069228 0.452931 21.00000 -1.20000 AFIX 0 C49 1 0.930012 0.104095 0.542083 21.00000 0.08351 0.04419 = 0.06445 0.00297 -0.02375 -0.01268 AFIX 43 H49 2 0.984171 0.131990 0.521784 21.00000 -1.20000 AFIX 0 C50 1 0.886997 0.099158 0.614355 21.00000 0.07336 0.03840 = 0.06147 0.00231 -0.03014 -0.01198 C51 1 0.910836 0.135338 0.666044 21.00000 0.06375 0.03773 = 0.05648 0.00522 -0.02528 -0.01364 C52 1 1.079875 0.239846 0.685781 21.00000 0.05667 0.03905 = 0.06406 0.01739 -0.01914 -0.01683 PART 0 C53 1 1.088608 0.276704 0.745374 11.00000 0.05977 0.04075 = 0.07676 0.01662 -0.02830 -0.02384 C54 1 1.156400 0.324435 0.743322 11.00000 0.06922 0.05640 = 0.10960 0.01051 -0.03140 -0.03383 AFIX 43 H54 2 1.202056 0.337601 0.700462 11.00000 -1.20000 AFIX 0 C55 1 1.158564 0.353018 0.802392 11.00000 0.09309 0.06360 = 0.12422 -0.00103 -0.04004 -0.04180 AFIX 43 H55 2 1.209627 0.381779 0.800427 11.00000 -1.20000 AFIX 0 C56 1 1.089574 0.341468 0.864077 11.00000 0.09625 0.08005 = 0.11323 -0.01004 -0.04507 -0.04550 AFIX 43 H56 2 1.088195 0.364185 0.905010 11.00000 -1.20000 AFIX 0 C57 1 1.019715 0.293275 0.863401 11.00000 0.09110 0.05998 = 0.08702 -0.00722 -0.03294 -0.03949 AFIX 43 H57 2 0.973115 0.280251 0.905857 11.00000 -1.20000 AFIX 0 N41 3 0.658072 -0.000531 0.714960 11.00000 0.08063 0.03661 = 0.08283 -0.00053 -0.03825 -0.02401 PART 1 N42 3 0.806088 0.065496 0.641859 21.00000 0.07311 0.03085 = 0.06602 -0.00387 -0.03137 -0.01459 N43 3 0.990058 0.171512 0.646070 21.00000 0.06495 0.03423 = 0.05594 0.00467 -0.02147 -0.01301 N44 3 1.003498 0.202471 0.700821 21.00000 0.05771 0.03890 = 0.05704 0.00893 -0.02140 -0.01530 N45 3 1.143839 0.246084 0.622965 21.00000 0.05195 0.05267 = 0.06425 0.02353 -0.01961 -0.01788 AFIX 93 H45A 2 1.136455 0.224374 0.588157 21.00000 -1.20000 H45B 2 1.193541 0.271921 0.616216 21.00000 -1.20000 AFIX 0 PART 0 N46 3 1.016656 0.265654 0.806134 11.00000 0.06856 0.04370 = 0.06992 0.00688 -0.02914 -0.03140 PART 1 O41 4 0.861729 0.118589 0.730839 21.00000 0.06571 0.03454 = 0.05763 0.00071 -0.02491 -0.01824 PART 2 SAME 0.01 C46 > C52 N42 > N45 O41 C146 1 1.078244 0.240040 0.690768 -21.00000 0.05689 0.03944 = 0.06462 0.01650 -0.02049 -0.01737 C147 1 1.162243 0.226466 0.629879 -21.00000 0.05663 0.03781 = 0.06678 0.01847 -0.02130 -0.01660 AFIX 43 H147 2 1.227488 0.232674 0.628687 -21.00000 -1.20000 AFIX 0 C148 1 1.146023 0.203414 0.570980 -21.00000 0.06231 0.03665 = 0.06652 0.01133 -0.02177 -0.01032 AFIX 43 H148 2 1.189250 0.213288 0.526216 -21.00000 -1.20000 AFIX 0 C149 1 1.065685 0.166110 0.580019 -21.00000 0.06634 0.03225 = 0.05942 0.00574 -0.02097 -0.01245 AFIX 43 H149 2 1.059750 0.140437 0.542737 -21.00000 -1.20000 AFIX 0 C150 1 0.992619 0.166741 0.645469 -21.00000 0.06406 0.03583 = 0.05669 0.00632 -0.02185 -0.01273 C151 1 0.910243 0.123616 0.668298 -21.00000 0.06503 0.03724 = 0.05708 0.00255 -0.02490 -0.01412 C152 1 0.761095 0.034686 0.608169 -21.00000 0.07745 0.03472 = 0.07140 -0.00349 -0.03656 -0.01039 N142 3 1.002799 0.200848 0.698254 -21.00000 0.05824 0.03860 = 0.05772 0.00909 -0.02163 -0.01528 N143 3 0.883702 0.093120 0.621102 -21.00000 0.07317 0.03852 = 0.06051 0.00037 -0.02954 -0.01185 N144 3 0.802899 0.055951 0.649961 -21.00000 0.07296 0.03430 = 0.06804 -0.00402 -0.03416 -0.01288 N145 3 0.797112 0.038105 0.539628 -21.00000 0.08274 0.04332 = 0.07065 -0.01867 -0.03339 -0.00949 AFIX 93 H14A 2 0.853249 0.055741 0.519143 -21.00000 -1.20000 H14B 2 0.764742 0.022725 0.514884 -21.00000 -1.20000 AFIX 0 O141 4 0.852619 0.131902 0.732924 -21.00000 0.06339 0.03695 = 0.05636 0.00048 -0.02342 -0.01813 MOLE 4 PART 0 SAME 0.01 C1 > O1 C61 1 0.665541 0.608887 0.659843 11.00000 0.09581 0.04329 = 0.14915 0.01719 -0.04493 -0.02331 AFIX 43 H61 2 0.733112 0.590814 0.628698 11.00000 -1.20000 AFIX 0 C62 1 0.593052 0.686559 0.643023 11.00000 0.10047 0.04953 = 0.16919 0.01885 -0.05684 -0.02628 AFIX 43 H62 2 0.607248 0.717582 0.599080 11.00000 -1.20000 AFIX 0 C63 1 0.503512 0.714967 0.691245 11.00000 0.09533 0.04972 = 0.17948 0.00802 -0.05958 -0.01978 AFIX 43 H63 2 0.452691 0.766659 0.680496 11.00000 -1.20000 AFIX 0 C64 1 0.481284 0.673452 0.755266 11.00000 0.08856 0.04694 = 0.17067 -0.00495 -0.05088 -0.02071 AFIX 43 H64 2 0.421445 0.699229 0.791115 11.00000 -1.20000 AFIX 0 C65 1 0.551432 0.591067 0.765016 11.00000 0.07811 0.04114 = 0.13383 -0.01561 -0.04090 -0.02047 PART 3 C66 1 0.535402 0.532518 0.828089 31.00000 0.06932 0.04881 = 0.11073 -0.02897 -0.03105 -0.02203 C67 1 0.458863 0.555010 0.891525 31.00000 0.07145 0.05531 = 0.11402 -0.04229 -0.03072 -0.02251 AFIX 43 H67 2 0.412716 0.614170 0.897757 31.00000 -1.20000 AFIX 0 C68 1 0.452805 0.487413 0.945255 31.00000 0.07445 0.06826 = 0.10448 -0.04417 -0.02283 -0.02163 AFIX 43 H68 2 0.393111 0.495446 0.984072 31.00000 -1.20000 AFIX 0 C69 1 0.533937 0.409407 0.941325 31.00000 0.06917 0.06663 = 0.08855 -0.02821 -0.01919 -0.02657 AFIX 43 H69 2 0.532830 0.364537 0.978157 31.00000 -1.20000 AFIX 0 C70 1 0.618401 0.398263 0.881130 31.00000 0.06321 0.05441 = 0.08195 -0.02445 -0.02045 -0.02841 C71 1 0.709131 0.322151 0.863753 31.00000 0.06298 0.05238 = 0.06432 -0.01518 -0.01913 -0.03146 C72 1 0.832331 0.121356 0.934563 31.00000 0.08040 0.06512 = 0.05717 0.01540 -0.02917 -0.04700 PART 0 C73 1 0.928100 0.048962 0.907070 11.00000 0.08449 0.05702 = 0.06496 0.01703 -0.04264 -0.04563 C74 1 0.960797 -0.032102 0.942135 11.00000 0.10189 0.06140 = 0.08396 0.02369 -0.05668 -0.04720 AFIX 43 H74 2 0.921994 -0.044698 0.987731 11.00000 -1.20000 AFIX 0 C75 1 1.049676 -0.093562 0.910087 11.00000 0.12263 0.04765 = 0.10678 0.01002 -0.07116 -0.03419 AFIX 43 H75 2 1.070781 -0.150297 0.933483 11.00000 -1.20000 AFIX 0 C76 1 1.109318 -0.077034 0.846075 11.00000 0.11302 0.04802 = 0.10923 -0.00837 -0.05595 -0.01777 AFIX 43 H76 2 1.173129 -0.119475 0.825542 11.00000 -1.20000 AFIX 0 C77 1 1.072637 0.006129 0.811009 11.00000 0.09160 0.04788 = 0.09128 -0.00107 -0.04084 -0.02382 AFIX 43 H77 2 1.111211 0.019020 0.765415 11.00000 -1.20000 AFIX 0 N61 3 0.642493 0.561093 0.716972 11.00000 0.08406 0.03534 = 0.13696 0.00594 -0.04006 -0.02769 PART 3 N62 3 0.615245 0.457688 0.826891 31.00000 0.06669 0.04933 = 0.09766 -0.02048 -0.02117 -0.02300 N63 3 0.720975 0.253826 0.910731 31.00000 0.07009 0.06080 = 0.05957 -0.00515 -0.01840 -0.03692 N64 3 0.814219 0.189363 0.889545 31.00000 0.07528 0.05881 = 0.05479 0.00516 -0.02215 -0.04119 N65 3 0.768865 0.116988 0.998496 31.00000 0.09199 0.09141 = 0.07156 0.02624 -0.02619 -0.04057 AFIX 93 H65A 2 0.711721 0.161080 1.012191 31.00000 -1.20000 H65B 2 0.784356 0.070031 1.026761 31.00000 -1.20000 AFIX 0 PART 0 N66 3 0.985447 0.065989 0.840922 11.00000 0.07575 0.04660 = 0.07222 0.01443 -0.03787 -0.03238 PART 3 O61 4 0.776622 0.325723 0.803057 31.00000 0.05638 0.03975 = 0.05599 -0.00464 -0.01426 -0.02880 PART 4 SAME 0.01 C66 > C72 N62 > N65 O61 C166 1 0.838480 0.117813 0.931608 -31.00000 0.08071 0.06478 = 0.05778 0.01445 -0.02950 -0.04580 C167 1 0.782329 0.109423 1.001919 -31.00000 0.08491 0.07701 = 0.06365 0.01565 -0.03153 -0.04523 AFIX 43 H167 2 0.806419 0.059169 1.030725 -31.00000 -1.20000 AFIX 0 C168 1 0.690178 0.177239 1.027969 -31.00000 0.08433 0.08476 = 0.06992 0.00937 -0.02403 -0.04012 AFIX 43 H168 2 0.645437 0.168829 1.072486 -31.00000 -1.20000 AFIX 0 C169 1 0.664937 0.256182 0.988563 -31.00000 0.07485 0.07149 = 0.06691 -0.00310 -0.01895 -0.03488 AFIX 43 H169 2 0.607735 0.305513 1.007579 -31.00000 -1.20000 AFIX 0 C170 1 0.725596 0.262195 0.919637 -31.00000 0.06968 0.06073 = 0.06171 -0.00424 -0.01965 -0.03721 C171 1 0.709006 0.334358 0.868014 -31.00000 0.06389 0.05328 = 0.06612 -0.01185 -0.01662 -0.03043 C172 1 0.541200 0.537808 0.837664 -31.00000 0.07156 0.04670 = 0.11264 -0.02940 -0.02936 -0.02215 N162 3 0.804557 0.191615 0.892914 -31.00000 0.07526 0.05914 = 0.05547 0.00513 -0.02202 -0.04070 N163 3 0.620188 0.400403 0.882396 -31.00000 0.06374 0.05524 = 0.08277 -0.02231 -0.01882 -0.02632 N164 3 0.616789 0.462680 0.827506 -31.00000 0.06689 0.05077 = 0.09728 -0.02073 -0.02264 -0.02206 N165 3 0.448889 0.548279 0.884074 -31.00000 0.06875 0.05881 = 0.11709 -0.04736 -0.03126 -0.02235 AFIX 93 H16A 2 0.434371 0.502103 0.911380 -31.00000 -1.20000 H16B 2 0.402320 0.601383 0.887480 -31.00000 -1.20000 AFIX 0 O161 4 0.781527 0.328315 0.808645 -31.00000 0.05921 0.04166 = 0.05803 -0.00277 -0.01340 -0.02833 MOLE 5 PART 0 O101 4 0.580276 0.593462 0.485539 11.00000 0.08922 0.14994 = 0.14906 0.04018 -0.03770 -0.06146 O102 4 0.737883 0.508492 0.494016 11.00000 0.14061 0.11555 = 0.17225 0.08146 -0.05017 -0.01278 O103 4 0.708957 0.654799 0.479154 11.00000 0.13855 0.11463 = 0.22034 0.02553 -0.04912 -0.07849 O104 4 0.723110 0.573955 0.389667 11.00000 0.14598 0.21452 = 0.12783 0.06666 -0.03692 -0.12293 CL1 5 0.687870 0.581308 0.458948 11.00000 0.08243 0.08206 = 0.12373 0.05920 -0.04934 -0.05211 MOLE 6 SAME 0.01 O101 > CL1 O201 4 0.241756 0.119189 0.806057 11.00000 0.11124 0.12451 = 0.09091 0.04937 -0.04047 -0.03586 O202 4 0.347124 0.126660 0.866492 11.00000 0.14633 0.16696 = 0.14290 0.02173 -0.05403 -0.09474 O203 4 0.311234 -0.002300 0.869942 11.00000 0.18146 0.09453 = 0.14462 0.03929 -0.08146 -0.02515 O204 4 0.183035 0.114718 0.923345 11.00000 0.13307 0.16135 = 0.10325 0.08614 0.01097 -0.01339 CL2 5 0.267979 0.092177 0.869141 11.00000 0.09087 0.08368 = 0.09559 0.04521 -0.02989 -0.04296 MOLE 7 SAME 0.01 O101 > CL1 O301 4 0.325078 -0.161035 0.621484 11.00000 0.15880 0.10014 = 0.14284 -0.02980 -0.06916 0.02506 O302 4 0.291979 -0.042291 0.686184 11.00000 0.09337 0.18839 = 0.10243 -0.06047 -0.01795 -0.06352 O303 4 0.326439 -0.023229 0.571549 11.00000 0.12893 0.13456 = 0.10188 -0.04722 0.00874 -0.05789 O304 4 0.170967 -0.047320 0.636265 11.00000 0.07434 0.14813 = 0.10410 0.00622 -0.03714 -0.02267 CL3 5 0.274382 -0.068615 0.631655 11.00000 0.08508 0.08540 = 0.09664 -0.03308 -0.03708 -0.02191 MOLE 8 SAME 0.01 O101 > CL1 O401 4 -0.050162 0.300086 1.032238 11.00000 0.14308 0.07969 = 0.09326 0.00567 0.01446 0.02204 O402 4 -0.133007 0.422882 1.098011 11.00000 0.15443 0.12608 = 0.14620 -0.05950 -0.02915 -0.02502 O403 4 -0.211163 0.317241 1.111043 11.00000 0.13649 0.12141 = 0.08424 -0.01249 0.01759 -0.01710 O404 4 -0.191435 0.407124 1.010950 11.00000 0.13170 0.18246 = 0.09717 0.02985 -0.03885 -0.01765 CL4 5 -0.145124 0.362449 1.060971 11.00000 0.11453 0.07389 = 0.09455 -0.00901 -0.03386 0.01085 MOLE 9 SAME 0.01 O101 > CL1 O501 4 0.826909 0.793820 0.549616 11.00000 0.13487 0.10981 = 0.23805 -0.01042 -0.08693 0.00919 O502 4 0.960627 0.777761 0.591242 11.00000 0.13631 0.12837 = 0.16892 -0.01951 -0.03888 -0.06629 O503 4 0.801792 0.794291 0.665850 11.00000 0.13846 0.15499 = 0.22094 -0.05409 -0.01979 -0.04228 O504 4 0.890912 0.662523 0.606388 11.00000 0.17381 0.07301 = 0.21678 0.02290 -0.02756 -0.03820 CL5 5 0.870108 0.753075 0.605408 11.00000 0.08111 0.06657 = 0.19561 -0.03219 -0.04289 -0.01578 MOLE 10 SAME 0.01 O101 > CL1 O601 4 0.605271 -0.167805 0.899371 11.00000 0.20139 0.15336 = 0.12313 -0.00822 -0.03265 -0.08639 O602 4 0.618908 -0.317089 0.934897 11.00000 0.21972 0.15598 = 0.14356 0.05909 -0.03450 0.03134 O603 4 0.482097 -0.233471 0.903873 11.00000 0.19314 0.12993 = 0.23022 0.05153 -0.08483 -0.06040 O604 4 0.640380 -0.273859 0.822138 11.00000 0.27679 0.14100 = 0.12455 -0.00442 -0.06690 -0.01727 CL6 5 0.591881 -0.249752 0.888032 11.00000 0.17698 0.07867 = 0.10371 0.00104 -0.06897 -0.00884 MOLE 11 O1W 4 0.846699 0.338276 0.396934 11.00000 0.12536 0.12669 = 0.12528 0.00611 -0.00881 -0.01721 O2W 4 0.264305 0.281531 0.969203 11.00000 0.37483 0.37897 = 0.29206 -0.14520 -0.18789 0.19958 HKLF 4 Covalent radii and connectivity table for s92 in P-1 C 0.770 H 0.320 N 0.700 O 0.660 CL 0.990 CR 1.240 ZN 1.330 Cr1 - N144_b N2 O1 O41_a N42_a O141_b N41 N1 Cr2 - N164_d O61_c N62_c N22 O21 O161_d N21 N61 Zn1 - N64_c N44_a N142_b N162_d N66 N46 O141_b O161_d O61_c O41_a Zn2 - N24 N4 N26 N6 O1 O21 C1 - N1 C2 C2 - C3 C1 C3 - C2 C4 C4 - C3 C5 C5 - N1 C4 C6 C6 - N2 C7 C5 C7 - C8 C6 C8 - C9 C7 C9 - C8 C10 C10 - N2 C9 C11 C11 - O1 N3 C10 C12 - N4 N5 C13 C13 - C14 N6 C12 C14 - C15 C13 C15 - C16 C14 C16 - C15 C17 C17 - N6 C16 N1 - C1 C5 Cr1 N2 - C6 C10 Cr1 N3 - C11 N4 N4 - C12 N3 Zn2 N5 - C12 N6 - C17 C13 Zn2 O1 - C11 Cr1 Zn2 C21 - N21 C22 C22 - C23 C21 C23 - C22 C24 C24 - C23 C25 C25 - N21 C24 C26 C26 - N22 C27 C25 C27 - C28 C26 C28 - C29 C27 C29 - C28 C30 C30 - N22 C29 C31 C31 - O21 N23 C30 C32 - N24 N25 C33 C33 - C34 N26 C32 C34 - C33 C35 C35 - C36 C34 C36 - C35 C37 C37 - N26 C36 N21 - C21 C25 Cr2 N22 - C30 C26 Cr2 N23 - C31 N24 N24 - C32 N23 Zn2 N25 - C32 N26 - C37 C33 Zn2 O21 - C31 Cr2 Zn2 C41 - N41 C42 C42 - C43 C41 C43 - C42 C44 C44 - C43 C45 C45 - N41 C44 C152_b C46_a C46_a - N42_a C47_a C45 C47_a - C48_a C46_a C48_a - C49_a C47_a C49_a - C48_a C50_a C50_a - N42_a C49_a C51_a C51_a - O41_a N43_a C50_a C52_a - N44_a N45_a C53 C53 - N46 C54 C146_b C52_a C54 - C55 C53 C55 - C56 C54 C56 - C55 C57 C57 - N46 C56 N41 - C41 C45 Cr1 N42_a - C50_a C46_a Cr1 N43_a - C51_a N44_a N44_a - C52_a N43_a Zn1 N45_a - C52_a N46 - C57 C53 Zn1 O41_a - C51_a Cr1 Zn1 C146_b - N142_b C53 C147_b C147_b - C148_b C146_b C148_b - C149_b C147_b C149_b - C148_b C150_b C150_b - N142_b C149_b C151_b C151_b - O141_b N143_b C150_b C152_b - N144_b N145_b C45 N142_b - C150_b C146_b Zn1 N143_b - C151_b N144_b N144_b - C152_b N143_b Cr1 N145_b - C152_b O141_b - C151_b Cr1 Zn1 C61 - N61 C62 C62 - C63 C61 C63 - C62 C64 C64 - C63 C65 C65 - N61 C64 C66_c C172_d C66_c - N62_c C67_c C65 C67_c - C68_c C66_c C68_c - C69_c C67_c C69_c - C68_c C70_c C70_c - N62_c C69_c C71_c C71_c - O61_c N63_c C70_c C72_c - N64_c N65_c C73 C73 - N66 C74 C166_d C72_c C74 - C75 C73 C75 - C76 C74 C76 - C75 C77 C77 - N66 C76 N61 - C61 C65 Cr2 N62_c - C70_c C66_c Cr2 N63_c - C71_c N64_c N64_c - C72_c N63_c Zn1 N65_c - C72_c N66 - C77 C73 Zn1 O61_c - C71_c Cr2 Zn1 C166_d - N162_d C73 C167_d C167_d - C168_d C166_d C168_d - C169_d C167_d C169_d - C168_d C170_d C170_d - N162_d C169_d C171_d C171_d - O161_d N163_d C170_d C172_d - N164_d N165_d C65 N162_d - C170_d C166_d Zn1 N163_d - C171_d N164_d N164_d - C172_d N163_d Cr2 N165_d - C172_d O161_d - C171_d Cr2 Zn1 O101 - Cl1 O102 - Cl1 O103 - Cl1 O104 - Cl1 Cl1 - O104 O102 O101 O103 O201 - Cl2 O202 - Cl2 O203 - Cl2 O204 - Cl2 Cl2 - O204 O202 O203 O201 O301 - Cl3 O302 - Cl3 O303 - Cl3 O304 - Cl3 Cl3 - O302 O304 O301 O303 O401 - Cl4 O402 - Cl4 O403 - Cl4 O404 - Cl4 Cl4 - O402 O404 O401 O403 O501 - Cl5 O502 - Cl5 O503 - Cl5 O504 - Cl5 Cl5 - O504 O502 O503 O501 O601 - Cl6 O602 - Cl6 O603 - Cl6 O604 - Cl6 Cl6 - O604 O602 O601 O603 O1W - no bonds found O2W - no bonds found 49136 Reflections read, of which 0 rejected -18 =< h =< 18, -20 =< k =< 20, -26 =< l =< 26, Max. 2-theta = 54.92 0 Systematic absence violations 0 Inconsistent equivalents 12628 Unique reflections, of which 0 suppressed R(int) = 0.0928 R(sigma) = 0.0879 Friedel opposites merged Maximum memory for data reduction = 14416 / 139390 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. ** Cell contents from UNIT instruction and atom list do not agree ** Unit-cell contents from UNIT instruction and atom list resp. C 136.00 136.00 H 104.00 96.00 N 48.00 48.00 O 60.00 60.00 CL 12.00 12.00 CR 4.00 4.00 ZN 4.00 4.00 Least-squares cycle 1 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4336 before cycle 1 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 0.0382 0.0100 SAME/SADI O401 Cl4 O501 Cl5 etc. 0.0604 0.0200 SAME/SADI O501 O502 O601 O602 0.0782 0.0200 SAME/SADI O203 O204 O503 O504 0.0643 0.0200 SAME/SADI O102 O103 O502 O503 -0.0328 0.0100 SIMU U33 C53 C54 0.0368 0.0100 SIMU U33 C64 C65 0.0679 0.0200 SIMU U22 O101 Cl1 0.0966 0.0200 SIMU U33 O103 Cl1 0.0635 0.0200 SIMU U11 O104 Cl1 0.1325 0.0200 SIMU U22 O104 Cl1 -0.0708 0.0200 SIMU U12 O104 Cl1 0.0833 0.0200 SIMU U22 O202 Cl2 0.0906 0.0200 SIMU U11 O203 Cl2 0.0777 0.0200 SIMU U22 O204 Cl2 0.0737 0.0200 SIMU U11 O301 Cl3 0.1030 0.0200 SIMU U22 O302 Cl3 0.0627 0.0200 SIMU U22 O304 Cl3 0.1086 0.0200 SIMU U22 O404 Cl4 0.0618 0.0200 SIMU U22 O502 Cl5 0.0884 0.0200 SIMU U22 O503 Cl5 0.0927 0.0200 SIMU U11 O504 Cl5 0.0747 0.0200 SIMU U22 O601 Cl6 -0.0776 0.0200 SIMU U12 O601 Cl6 0.0773 0.0200 SIMU U22 O602 Cl6 0.1265 0.0200 SIMU U33 O603 Cl6 0.0998 0.0200 SIMU U11 O604 Cl6 0.0623 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.024 0.041 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.619; Restrained GooF = 1.574 for 2674 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 0.25993 0.00150 0.059 OSF 2 0.66348 0.01235 0.038 FVAR 2 3 0.59482 0.01336 -0.277 FVAR 3 4 1.38736 0.00801 -0.018 FVAR 4 5 0.00501 0.00179 0.028 EXTI Mean shift/esd = 0.029 Maximum = -0.421 for x C166_d Max. shift = 0.053 A for C166_d Max. dU =-0.001 for N163_d Least-squares cycle 2 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4335 before cycle 2 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 0.0377 0.0100 SAME/SADI O401 Cl4 O501 Cl5 etc. 0.0601 0.0200 SAME/SADI O501 O502 O601 O602 0.0775 0.0200 SAME/SADI O203 O204 O503 O504 0.0630 0.0200 SAME/SADI O102 O103 O502 O503 -0.0328 0.0100 SIMU U33 C53 C54 0.0368 0.0100 SIMU U33 C64 C65 0.0678 0.0200 SIMU U22 O101 Cl1 0.0970 0.0200 SIMU U33 O103 Cl1 0.0633 0.0200 SIMU U11 O104 Cl1 0.1324 0.0200 SIMU U22 O104 Cl1 -0.0707 0.0200 SIMU U12 O104 Cl1 0.0832 0.0200 SIMU U22 O202 Cl2 0.0911 0.0200 SIMU U11 O203 Cl2 0.0779 0.0200 SIMU U22 O204 Cl2 0.0736 0.0200 SIMU U11 O301 Cl3 0.1029 0.0200 SIMU U22 O302 Cl3 0.0626 0.0200 SIMU U22 O304 Cl3 0.1085 0.0200 SIMU U22 O404 Cl4 0.0617 0.0200 SIMU U22 O502 Cl5 0.0884 0.0200 SIMU U22 O503 Cl5 0.0921 0.0200 SIMU U11 O504 Cl5 0.0747 0.0200 SIMU U22 O601 Cl6 -0.0775 0.0200 SIMU U12 O601 Cl6 0.0776 0.0200 SIMU U22 O602 Cl6 0.1269 0.0200 SIMU U33 O603 Cl6 0.1003 0.0200 SIMU U11 O604 Cl6 0.0618 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.024 0.041 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.618; Restrained GooF = 1.574 for 2674 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 0.26005 0.00150 0.082 OSF 2 0.66401 0.01235 0.043 FVAR 2 3 0.59248 0.01331 -0.176 FVAR 3 4 1.38712 0.00801 -0.030 FVAR 4 5 0.00508 0.00180 0.041 EXTI Mean shift/esd = 0.037 Maximum = 0.541 for y C166_d Max. shift = 0.050 A for C166_d Max. dU = 0.001 for N163_d Least-squares cycle 3 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4334 before cycle 3 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 0.0373 0.0100 SAME/SADI O401 Cl4 O501 Cl5 etc. 0.0766 0.0200 SAME/SADI O203 O204 O503 O504 0.0618 0.0200 SAME/SADI O102 O103 O502 O503 -0.0329 0.0100 SIMU U33 C53 C54 0.0368 0.0100 SIMU U33 C64 C65 0.0677 0.0200 SIMU U22 O101 Cl1 0.0977 0.0200 SIMU U33 O103 Cl1 0.0630 0.0200 SIMU U11 O104 Cl1 0.1324 0.0200 SIMU U22 O104 Cl1 -0.0706 0.0200 SIMU U12 O104 Cl1 0.0831 0.0200 SIMU U22 O202 Cl2 0.0917 0.0200 SIMU U11 O203 Cl2 0.0780 0.0200 SIMU U22 O204 Cl2 0.0732 0.0200 SIMU U11 O301 Cl3 0.1028 0.0200 SIMU U22 O302 Cl3 0.0622 0.0200 SIMU U22 O304 Cl3 0.1083 0.0200 SIMU U22 O404 Cl4 0.0617 0.0200 SIMU U22 O502 Cl5 0.0885 0.0200 SIMU U22 O503 Cl5 0.0914 0.0200 SIMU U11 O504 Cl5 0.0747 0.0200 SIMU U22 O601 Cl6 -0.0775 0.0200 SIMU U12 O601 Cl6 0.0780 0.0200 SIMU U22 O602 Cl6 0.1273 0.0200 SIMU U33 O603 Cl6 0.1006 0.0200 SIMU U11 O604 Cl6 0.0614 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.024 0.041 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.618; Restrained GooF = 1.573 for 2674 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 0.26013 0.00150 0.051 OSF 2 0.66393 0.01234 -0.007 FVAR 2 3 0.58943 0.01330 -0.229 FVAR 3 4 1.38699 0.00801 -0.016 FVAR 4 5 0.00514 0.00180 0.033 EXTI Mean shift/esd = 0.030 Maximum = -0.488 for y N164_d Max. shift = 0.054 A for N164_d Max. dU = 0.001 for O602 Least-squares cycle 4 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4334 before cycle 4 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 0.0370 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0763 0.0200 SAME/SADI O203 O204 O503 O504 0.0602 0.0200 SAME/SADI O102 O103 O502 O503 -0.0329 0.0100 SIMU U33 C53 C54 0.0368 0.0100 SIMU U33 C64 C65 0.0675 0.0200 SIMU U22 O101 Cl1 0.0980 0.0200 SIMU U33 O103 Cl1 0.0632 0.0200 SIMU U11 O104 Cl1 0.1323 0.0200 SIMU U22 O104 Cl1 -0.0708 0.0200 SIMU U12 O104 Cl1 0.0830 0.0200 SIMU U22 O202 Cl2 0.0924 0.0200 SIMU U11 O203 Cl2 0.0782 0.0200 SIMU U22 O204 Cl2 0.0731 0.0200 SIMU U11 O301 Cl3 0.1026 0.0200 SIMU U22 O302 Cl3 0.0620 0.0200 SIMU U22 O304 Cl3 0.1080 0.0200 SIMU U22 O404 Cl4 0.0618 0.0200 SIMU U22 O502 Cl5 0.0885 0.0200 SIMU U22 O503 Cl5 0.0910 0.0200 SIMU U11 O504 Cl5 0.0748 0.0200 SIMU U22 O601 Cl6 -0.0776 0.0200 SIMU U12 O601 Cl6 0.0785 0.0200 SIMU U22 O602 Cl6 0.1273 0.0200 SIMU U33 O603 Cl6 0.1003 0.0200 SIMU U11 O604 Cl6 0.0611 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.024 0.040 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.618; Restrained GooF = 1.573 for 2674 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 0.26019 0.00150 0.044 OSF 2 0.66349 0.01235 -0.036 FVAR 2 3 0.58950 0.01326 0.005 FVAR 3 4 1.38679 0.00801 -0.025 FVAR 4 5 0.00519 0.00181 0.027 EXTI Mean shift/esd = 0.034 Maximum = -0.559 for z N164_d Max. shift = 0.051 A for N163_d Max. dU =-0.001 for N62_c Least-squares cycle 5 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4333 before cycle 5 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 0.0369 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0762 0.0200 SAME/SADI O203 O204 O503 O504 -0.0329 0.0100 SIMU U33 C53 C54 0.0369 0.0100 SIMU U33 C64 C65 0.0671 0.0200 SIMU U22 O101 Cl1 0.0987 0.0200 SIMU U33 O103 Cl1 0.0637 0.0200 SIMU U11 O104 Cl1 0.1322 0.0200 SIMU U22 O104 Cl1 -0.0710 0.0200 SIMU U12 O104 Cl1 0.0828 0.0200 SIMU U22 O202 Cl2 0.0931 0.0200 SIMU U11 O203 Cl2 0.0782 0.0200 SIMU U22 O204 Cl2 0.0726 0.0200 SIMU U11 O301 Cl3 0.1023 0.0200 SIMU U22 O302 Cl3 0.0615 0.0200 SIMU U22 O304 Cl3 0.1076 0.0200 SIMU U22 O404 Cl4 0.0623 0.0200 SIMU U22 O502 Cl5 0.0884 0.0200 SIMU U22 O503 Cl5 0.0909 0.0200 SIMU U11 O504 Cl5 0.0749 0.0200 SIMU U22 O601 Cl6 -0.0776 0.0200 SIMU U12 O601 Cl6 0.0790 0.0200 SIMU U22 O602 Cl6 0.1270 0.0200 SIMU U33 O603 Cl6 0.0994 0.0200 SIMU U11 O604 Cl6 0.0613 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.024 0.040 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.617; Restrained GooF = 1.572 for 2674 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 0.26023 0.00150 0.022 OSF 2 0.66264 0.01234 -0.069 FVAR 2 3 0.58806 0.01321 -0.109 FVAR 3 4 1.38655 0.00801 -0.031 FVAR 4 5 0.00523 0.00181 0.021 EXTI Mean shift/esd = 0.043 Maximum = 0.246 for y N163_d Max. shift = 0.026 A for C166_d Max. dU =-0.001 for O2W Least-squares cycle 6 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4332 before cycle 6 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 0.0366 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0764 0.0200 SAME/SADI O203 O204 O503 O504 -0.0329 0.0100 SIMU U33 C53 C54 0.0371 0.0100 SIMU U33 C64 C65 0.0664 0.0200 SIMU U22 O101 Cl1 0.0995 0.0200 SIMU U33 O103 Cl1 0.0643 0.0200 SIMU U11 O104 Cl1 0.1320 0.0200 SIMU U22 O104 Cl1 -0.0712 0.0200 SIMU U12 O104 Cl1 0.0827 0.0200 SIMU U22 O202 Cl2 0.0942 0.0200 SIMU U11 O203 Cl2 0.0783 0.0200 SIMU U22 O204 Cl2 0.0719 0.0200 SIMU U11 O301 Cl3 0.1017 0.0200 SIMU U22 O302 Cl3 0.0608 0.0200 SIMU U22 O304 Cl3 0.1070 0.0200 SIMU U22 O404 Cl4 0.0632 0.0200 SIMU U22 O502 Cl5 0.0880 0.0200 SIMU U22 O503 Cl5 0.0909 0.0200 SIMU U11 O504 Cl5 0.0750 0.0200 SIMU U22 O601 Cl6 -0.0777 0.0200 SIMU U12 O601 Cl6 0.0794 0.0200 SIMU U22 O602 Cl6 0.1260 0.0200 SIMU U33 O603 Cl6 0.0979 0.0200 SIMU U11 O604 Cl6 0.0614 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.023 0.040 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.617; Restrained GooF = 1.571 for 2674 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 0.26029 0.00150 0.042 OSF 2 0.66218 0.01234 -0.037 FVAR 2 3 0.58733 0.01321 -0.055 FVAR 3 4 1.38614 0.00800 -0.050 FVAR 4 5 0.00528 0.00182 0.029 EXTI Mean shift/esd = 0.057 Maximum = -0.464 for z N163_d Max. shift = 0.047 A for N163_d Max. dU =-0.001 for O604 Least-squares cycle 7 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4328 before cycle 7 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint 0.0364 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0770 0.0200 SAME/SADI O203 O204 O503 O504 -0.0330 0.0100 SIMU U33 C53 C54 0.0374 0.0100 SIMU U33 C64 C65 0.0650 0.0200 SIMU U22 O101 Cl1 0.1004 0.0200 SIMU U33 O103 Cl1 0.0651 0.0200 SIMU U11 O104 Cl1 0.1319 0.0200 SIMU U22 O104 Cl1 -0.0716 0.0200 SIMU U12 O104 Cl1 0.0824 0.0200 SIMU U22 O202 Cl2 0.0957 0.0200 SIMU U11 O203 Cl2 0.0785 0.0200 SIMU U22 O204 Cl2 0.0709 0.0200 SIMU U11 O301 Cl3 0.1008 0.0200 SIMU U22 O302 Cl3 0.1061 0.0200 SIMU U22 O404 Cl4 0.0646 0.0200 SIMU U22 O502 Cl5 0.0876 0.0200 SIMU U22 O503 Cl5 0.0910 0.0200 SIMU U11 O504 Cl5 0.0752 0.0200 SIMU U22 O601 Cl6 -0.0778 0.0200 SIMU U12 O601 Cl6 0.0798 0.0200 SIMU U22 O602 Cl6 0.0600 0.0200 SIMU U23 O602 Cl6 0.1247 0.0200 SIMU U33 O603 Cl6 0.0961 0.0200 SIMU U11 O604 Cl6 0.0616 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.023 0.039 0.014 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.615; Restrained GooF = 1.569 for 2674 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 0.26039 0.00150 0.068 OSF 2 0.66197 0.01233 -0.017 FVAR 2 3 0.58641 0.01316 -0.070 FVAR 3 4 1.38580 0.00800 -0.042 FVAR 4 5 0.00536 0.00182 0.043 EXTI Mean shift/esd = 0.048 Maximum = 0.366 for y N163_d Max. shift = 0.027 A for N163_d Max. dU = 0.001 for C70_c Least-squares cycle 8 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4325 before cycle 8 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint 0.0364 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0777 0.0200 SAME/SADI O203 O204 O503 O504 -0.0330 0.0100 SIMU U33 C53 C54 0.0376 0.0100 SIMU U33 C64 C65 0.0640 0.0200 SIMU U22 O101 Cl1 0.1009 0.0200 SIMU U33 O103 Cl1 0.0656 0.0200 SIMU U11 O104 Cl1 0.1320 0.0200 SIMU U22 O104 Cl1 -0.0721 0.0200 SIMU U12 O104 Cl1 0.0821 0.0200 SIMU U22 O202 Cl2 0.0970 0.0200 SIMU U11 O203 Cl2 0.0790 0.0200 SIMU U22 O204 Cl2 0.0706 0.0200 SIMU U11 O301 Cl3 0.1003 0.0200 SIMU U22 O302 Cl3 0.1054 0.0200 SIMU U22 O404 Cl4 0.0656 0.0200 SIMU U22 O502 Cl5 0.0871 0.0200 SIMU U22 O503 Cl5 0.0911 0.0200 SIMU U11 O504 Cl5 0.0755 0.0200 SIMU U22 O601 Cl6 -0.0779 0.0200 SIMU U12 O601 Cl6 0.0800 0.0200 SIMU U22 O602 Cl6 0.1244 0.0200 SIMU U33 O603 Cl6 0.0956 0.0200 SIMU U11 O604 Cl6 0.0621 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.023 0.038 0.014 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.614; Restrained GooF = 1.568 for 2674 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 0.26048 0.00150 0.059 OSF 2 0.66174 0.01233 -0.019 FVAR 2 3 0.58676 0.01315 0.026 FVAR 3 4 1.38559 0.00800 -0.026 FVAR 4 5 0.00544 0.00182 0.041 EXTI Mean shift/esd = 0.022 Maximum = 0.236 for y C166_d Max. shift = 0.026 A for C166_d Max. dU = 0.001 for O2W Least-squares cycle 9 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4324 before cycle 9 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint 0.0364 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0779 0.0200 SAME/SADI O203 O204 O503 O504 -0.0330 0.0100 SIMU U33 C53 C54 0.0377 0.0100 SIMU U33 C64 C65 0.0640 0.0200 SIMU U22 O101 Cl1 0.1015 0.0200 SIMU U33 O103 Cl1 0.0654 0.0200 SIMU U11 O104 Cl1 0.1320 0.0200 SIMU U22 O104 Cl1 -0.0720 0.0200 SIMU U12 O104 Cl1 0.0821 0.0200 SIMU U22 O202 Cl2 0.0969 0.0200 SIMU U11 O203 Cl2 0.0794 0.0200 SIMU U22 O204 Cl2 0.0709 0.0200 SIMU U11 O301 Cl3 0.1004 0.0200 SIMU U22 O302 Cl3 0.1053 0.0200 SIMU U22 O404 Cl4 0.0658 0.0200 SIMU U22 O502 Cl5 0.0872 0.0200 SIMU U22 O503 Cl5 0.0914 0.0200 SIMU U11 O504 Cl5 0.0757 0.0200 SIMU U22 O601 Cl6 -0.0779 0.0200 SIMU U12 O601 Cl6 0.0799 0.0200 SIMU U22 O602 Cl6 0.1246 0.0200 SIMU U33 O603 Cl6 0.0956 0.0200 SIMU U11 O604 Cl6 0.0630 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.023 0.038 0.014 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.613; Restrained GooF = 1.568 for 2674 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 0.26052 0.00150 0.026 OSF 2 0.66147 0.01233 -0.022 FVAR 2 3 0.58676 0.01314 0.000 FVAR 3 4 1.38557 0.00800 -0.003 FVAR 4 5 0.00548 0.00183 0.022 EXTI Mean shift/esd = 0.016 Maximum = -0.159 for x C166_d Max. shift = 0.021 A for C166_d Max. dU = 0.001 for O2W Least-squares cycle 10 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4323 before cycle 10 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint 0.0364 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0777 0.0200 SAME/SADI O203 O204 O503 O504 -0.0329 0.0100 SIMU U33 C53 C54 0.0378 0.0100 SIMU U33 C64 C65 0.0640 0.0200 SIMU U22 O101 Cl1 0.1016 0.0200 SIMU U33 O103 Cl1 0.0652 0.0200 SIMU U11 O104 Cl1 0.1321 0.0200 SIMU U22 O104 Cl1 -0.0720 0.0200 SIMU U12 O104 Cl1 0.0821 0.0200 SIMU U22 O202 Cl2 0.0968 0.0200 SIMU U11 O203 Cl2 0.0796 0.0200 SIMU U22 O204 Cl2 0.0714 0.0200 SIMU U11 O301 Cl3 0.1008 0.0200 SIMU U22 O302 Cl3 0.1052 0.0200 SIMU U22 O404 Cl4 0.0659 0.0200 SIMU U22 O502 Cl5 0.0875 0.0200 SIMU U22 O503 Cl5 0.0916 0.0200 SIMU U11 O504 Cl5 0.0758 0.0200 SIMU U22 O601 Cl6 -0.0778 0.0200 SIMU U12 O601 Cl6 0.0798 0.0200 SIMU U22 O602 Cl6 0.1249 0.0200 SIMU U33 O603 Cl6 0.0958 0.0200 SIMU U11 O604 Cl6 0.0635 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.023 0.038 0.014 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.613; Restrained GooF = 1.568 for 2674 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 0.26054 0.00150 0.017 OSF 2 0.66126 0.01234 -0.016 FVAR 2 3 0.58722 0.01314 0.035 FVAR 3 4 1.38551 0.00800 -0.008 FVAR 4 5 0.00550 0.00184 0.013 EXTI Mean shift/esd = 0.014 Maximum = 0.206 for y C166_d Max. shift = 0.025 A for C166_d Max. dU = 0.001 for O2W Least-squares cycle 11 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4323 before cycle 11 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint 0.0363 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0775 0.0200 SAME/SADI O203 O204 O503 O504 0.0601 0.0200 SAME/SADI O301 O303 O501 O503 -0.0330 0.0100 SIMU U33 C53 C54 0.0378 0.0100 SIMU U33 C64 C65 0.0642 0.0200 SIMU U22 O101 Cl1 0.1018 0.0200 SIMU U33 O103 Cl1 0.0651 0.0200 SIMU U11 O104 Cl1 0.1321 0.0200 SIMU U22 O104 Cl1 -0.0721 0.0200 SIMU U12 O104 Cl1 0.0821 0.0200 SIMU U22 O202 Cl2 0.0965 0.0200 SIMU U11 O203 Cl2 0.0797 0.0200 SIMU U22 O204 Cl2 0.0718 0.0200 SIMU U11 O301 Cl3 0.1009 0.0200 SIMU U22 O302 Cl3 0.1051 0.0200 SIMU U22 O404 Cl4 0.0660 0.0200 SIMU U22 O502 Cl5 0.0878 0.0200 SIMU U22 O503 Cl5 0.0919 0.0200 SIMU U11 O504 Cl5 0.0758 0.0200 SIMU U22 O601 Cl6 -0.0777 0.0200 SIMU U12 O601 Cl6 0.0797 0.0200 SIMU U22 O602 Cl6 0.1250 0.0200 SIMU U33 O603 Cl6 0.0958 0.0200 SIMU U11 O604 Cl6 0.0639 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.023 0.038 0.014 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.613; Restrained GooF = 1.568 for 2674 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 0.26056 0.00150 0.011 OSF 2 0.66109 0.01234 -0.014 FVAR 2 3 0.58716 0.01314 -0.005 FVAR 3 4 1.38550 0.00800 0.000 FVAR 4 5 0.00552 0.00184 0.008 EXTI Mean shift/esd = 0.012 Maximum = -0.150 for x C166_d Max. shift = 0.020 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 12 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4323 before cycle 12 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint 0.0362 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0775 0.0200 SAME/SADI O203 O204 O503 O504 0.0603 0.0200 SAME/SADI O301 O303 O501 O503 -0.0330 0.0100 SIMU U33 C53 C54 0.0378 0.0100 SIMU U33 C64 C65 0.0644 0.0200 SIMU U22 O101 Cl1 0.1018 0.0200 SIMU U33 O103 Cl1 0.0650 0.0200 SIMU U11 O104 Cl1 0.1322 0.0200 SIMU U22 O104 Cl1 -0.0721 0.0200 SIMU U12 O104 Cl1 0.0821 0.0200 SIMU U22 O202 Cl2 0.0963 0.0200 SIMU U11 O203 Cl2 0.0798 0.0200 SIMU U22 O204 Cl2 0.0723 0.0200 SIMU U11 O301 Cl3 0.1010 0.0200 SIMU U22 O302 Cl3 0.1050 0.0200 SIMU U22 O404 Cl4 0.0661 0.0200 SIMU U22 O502 Cl5 0.0880 0.0200 SIMU U22 O503 Cl5 0.0920 0.0200 SIMU U11 O504 Cl5 0.0759 0.0200 SIMU U22 O601 Cl6 -0.0777 0.0200 SIMU U12 O601 Cl6 0.0798 0.0200 SIMU U22 O602 Cl6 0.1250 0.0200 SIMU U33 O603 Cl6 0.0957 0.0200 SIMU U11 O604 Cl6 0.0641 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.023 0.038 0.014 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.613; Restrained GooF = 1.568 for 2674 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 0.26058 0.00150 0.011 OSF 2 0.66101 0.01234 -0.006 FVAR 2 3 0.58753 0.01314 0.028 FVAR 3 4 1.38546 0.00800 -0.005 FVAR 4 5 0.00553 0.00184 0.007 EXTI Mean shift/esd = 0.011 Maximum = 0.159 for y C166_d Max. shift = 0.020 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 13 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4322 before cycle 13 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint 0.0362 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0775 0.0200 SAME/SADI O203 O204 O503 O504 0.0605 0.0200 SAME/SADI O301 O303 O501 O503 -0.0330 0.0100 SIMU U33 C53 C54 0.0379 0.0100 SIMU U33 C64 C65 0.0646 0.0200 SIMU U22 O101 Cl1 0.1020 0.0200 SIMU U33 O103 Cl1 0.0648 0.0200 SIMU U11 O104 Cl1 0.1322 0.0200 SIMU U22 O104 Cl1 -0.0721 0.0200 SIMU U12 O104 Cl1 0.0821 0.0200 SIMU U22 O202 Cl2 0.0960 0.0200 SIMU U11 O203 Cl2 0.0798 0.0200 SIMU U22 O204 Cl2 0.0727 0.0200 SIMU U11 O301 Cl3 0.1011 0.0200 SIMU U22 O302 Cl3 0.1049 0.0200 SIMU U22 O404 Cl4 0.0662 0.0200 SIMU U22 O502 Cl5 0.0883 0.0200 SIMU U22 O503 Cl5 0.0923 0.0200 SIMU U11 O504 Cl5 0.0759 0.0200 SIMU U22 O601 Cl6 -0.0777 0.0200 SIMU U12 O601 Cl6 0.0798 0.0200 SIMU U22 O602 Cl6 0.1251 0.0200 SIMU U33 O603 Cl6 0.0957 0.0200 SIMU U11 O604 Cl6 0.0644 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.023 0.038 0.014 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.613; Restrained GooF = 1.568 for 2674 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 0.26059 0.00150 0.008 OSF 2 0.66093 0.01234 -0.007 FVAR 2 3 0.58752 0.01314 -0.001 FVAR 3 4 1.38547 0.00800 0.001 FVAR 4 5 0.00554 0.00184 0.005 EXTI Mean shift/esd = 0.009 Maximum = -0.119 for x C166_d Max. shift = 0.016 A for C166_d Max. dU = 0.000 for N65_c Least-squares cycle 14 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4322 before cycle 14 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint 0.0360 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0775 0.0200 SAME/SADI O203 O204 O503 O504 0.0607 0.0200 SAME/SADI O301 O303 O501 O503 -0.0330 0.0100 SIMU U33 C53 C54 0.0379 0.0100 SIMU U33 C64 C65 0.0647 0.0200 SIMU U22 O101 Cl1 0.1020 0.0200 SIMU U33 O103 Cl1 0.0647 0.0200 SIMU U11 O104 Cl1 0.1322 0.0200 SIMU U22 O104 Cl1 -0.0721 0.0200 SIMU U12 O104 Cl1 0.0822 0.0200 SIMU U22 O202 Cl2 0.0958 0.0200 SIMU U11 O203 Cl2 0.0799 0.0200 SIMU U22 O204 Cl2 0.0731 0.0200 SIMU U11 O301 Cl3 0.1011 0.0200 SIMU U22 O302 Cl3 0.1049 0.0200 SIMU U22 O404 Cl4 0.0663 0.0200 SIMU U22 O502 Cl5 0.0884 0.0200 SIMU U22 O503 Cl5 0.0924 0.0200 SIMU U11 O504 Cl5 0.0759 0.0200 SIMU U22 O601 Cl6 -0.0776 0.0200 SIMU U12 O601 Cl6 0.0798 0.0200 SIMU U22 O602 Cl6 0.1251 0.0200 SIMU U33 O603 Cl6 0.0957 0.0200 SIMU U11 O604 Cl6 0.0646 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.023 0.038 0.014 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.612; Restrained GooF = 1.568 for 2674 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 0.26060 0.00150 0.008 OSF 2 0.66092 0.01234 -0.001 FVAR 2 3 0.58788 0.01313 0.028 FVAR 3 4 1.38544 0.00800 -0.003 FVAR 4 5 0.00555 0.00184 0.005 EXTI Mean shift/esd = 0.009 Maximum = -0.121 for x C72_c Max. shift = 0.015 A for C166_d Max. dU = 0.000 for O301 Least-squares cycle 15 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4322 before cycle 15 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint 0.0359 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0775 0.0200 SAME/SADI O203 O204 O503 O504 0.0609 0.0200 SAME/SADI O301 O303 O501 O503 -0.0330 0.0100 SIMU U33 C53 C54 0.0380 0.0100 SIMU U33 C64 C65 0.0649 0.0200 SIMU U22 O101 Cl1 0.1021 0.0200 SIMU U33 O103 Cl1 0.0647 0.0200 SIMU U11 O104 Cl1 0.1322 0.0200 SIMU U22 O104 Cl1 -0.0721 0.0200 SIMU U12 O104 Cl1 0.0822 0.0200 SIMU U22 O202 Cl2 0.0955 0.0200 SIMU U11 O203 Cl2 0.0799 0.0200 SIMU U22 O204 Cl2 0.0735 0.0200 SIMU U11 O301 Cl3 0.1012 0.0200 SIMU U22 O302 Cl3 0.1049 0.0200 SIMU U22 O404 Cl4 0.0663 0.0200 SIMU U22 O502 Cl5 0.0886 0.0200 SIMU U22 O503 Cl5 0.0926 0.0200 SIMU U11 O504 Cl5 0.0758 0.0200 SIMU U22 O601 Cl6 -0.0776 0.0200 SIMU U12 O601 Cl6 0.0798 0.0200 SIMU U22 O602 Cl6 0.0600 0.0200 SIMU U23 O602 Cl6 0.1251 0.0200 SIMU U33 O603 Cl6 0.0957 0.0200 SIMU U11 O604 Cl6 0.0648 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.023 0.038 0.014 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.612; Restrained GooF = 1.568 for 2674 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 0.26061 0.00150 0.005 OSF 2 0.66090 0.01234 -0.002 FVAR 2 3 0.58791 0.01313 0.002 FVAR 3 4 1.38545 0.00800 0.000 FVAR 4 5 0.00556 0.00184 0.004 EXTI Mean shift/esd = 0.008 Maximum = -0.094 for x C166_d Max. shift = 0.013 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 16 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4322 before cycle 16 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint 0.0358 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0775 0.0200 SAME/SADI O203 O204 O503 O504 0.0611 0.0200 SAME/SADI O301 O303 O501 O503 -0.0330 0.0100 SIMU U33 C53 C54 0.0380 0.0100 SIMU U33 C64 C65 0.0650 0.0200 SIMU U22 O101 Cl1 0.1022 0.0200 SIMU U33 O103 Cl1 0.0646 0.0200 SIMU U11 O104 Cl1 0.1322 0.0200 SIMU U22 O104 Cl1 -0.0721 0.0200 SIMU U12 O104 Cl1 0.0822 0.0200 SIMU U22 O202 Cl2 0.0953 0.0200 SIMU U11 O203 Cl2 0.0800 0.0200 SIMU U22 O204 Cl2 0.0739 0.0200 SIMU U11 O301 Cl3 0.1012 0.0200 SIMU U22 O302 Cl3 0.1049 0.0200 SIMU U22 O404 Cl4 0.0664 0.0200 SIMU U22 O502 Cl5 0.0888 0.0200 SIMU U22 O503 Cl5 0.0927 0.0200 SIMU U11 O504 Cl5 0.0758 0.0200 SIMU U22 O601 Cl6 -0.0776 0.0200 SIMU U12 O601 Cl6 0.0799 0.0200 SIMU U22 O602 Cl6 0.0601 0.0200 SIMU U23 O602 Cl6 0.1251 0.0200 SIMU U33 O603 Cl6 0.0958 0.0200 SIMU U11 O604 Cl6 0.0649 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.023 0.038 0.014 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.612; Restrained GooF = 1.568 for 2674 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 0.26062 0.00150 0.008 OSF 2 0.66093 0.01234 0.003 FVAR 2 3 0.58825 0.01313 0.026 FVAR 3 4 1.38542 0.00800 -0.003 FVAR 4 5 0.00557 0.00184 0.005 EXTI Mean shift/esd = 0.007 Maximum = -0.093 for x C72_c Max. shift = 0.012 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 17 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4322 before cycle 17 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 17 Observed Target Error Sigma Restraint 0.0357 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0774 0.0200 SAME/SADI O203 O204 O503 O504 0.0613 0.0200 SAME/SADI O301 O303 O501 O503 -0.0330 0.0100 SIMU U33 C53 C54 0.0380 0.0100 SIMU U33 C64 C65 0.0652 0.0200 SIMU U22 O101 Cl1 0.1023 0.0200 SIMU U33 O103 Cl1 0.0645 0.0200 SIMU U11 O104 Cl1 0.1322 0.0200 SIMU U22 O104 Cl1 -0.0721 0.0200 SIMU U12 O104 Cl1 0.0823 0.0200 SIMU U22 O202 Cl2 0.0951 0.0200 SIMU U11 O203 Cl2 0.0800 0.0200 SIMU U22 O204 Cl2 0.0742 0.0200 SIMU U11 O301 Cl3 0.1012 0.0200 SIMU U22 O302 Cl3 0.1048 0.0200 SIMU U22 O404 Cl4 0.0665 0.0200 SIMU U22 O502 Cl5 0.0889 0.0200 SIMU U22 O503 Cl5 0.0928 0.0200 SIMU U11 O504 Cl5 0.0758 0.0200 SIMU U22 O601 Cl6 -0.0775 0.0200 SIMU U12 O601 Cl6 0.0799 0.0200 SIMU U22 O602 Cl6 0.0602 0.0200 SIMU U23 O602 Cl6 0.1251 0.0200 SIMU U33 O603 Cl6 0.0958 0.0200 SIMU U11 O604 Cl6 0.0651 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.023 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.612; Restrained GooF = 1.568 for 2674 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 0.26063 0.00150 0.007 OSF 2 0.66102 0.01234 0.007 FVAR 2 3 0.58835 0.01313 0.008 FVAR 3 4 1.38541 0.00800 -0.001 FVAR 4 5 0.00557 0.00184 0.004 EXTI Mean shift/esd = 0.007 Maximum = -0.073 for x C166_d Max. shift = 0.010 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 18 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4321 before cycle 18 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 18 Observed Target Error Sigma Restraint 0.0356 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0774 0.0200 SAME/SADI O203 O204 O503 O504 0.0616 0.0200 SAME/SADI O301 O303 O501 O503 -0.0330 0.0100 SIMU U33 C53 C54 0.0380 0.0100 SIMU U33 C64 C65 0.0653 0.0200 SIMU U22 O101 Cl1 0.1023 0.0200 SIMU U33 O103 Cl1 0.0645 0.0200 SIMU U11 O104 Cl1 0.1321 0.0200 SIMU U22 O104 Cl1 -0.0721 0.0200 SIMU U12 O104 Cl1 0.0823 0.0200 SIMU U22 O202 Cl2 0.0951 0.0200 SIMU U11 O203 Cl2 0.0800 0.0200 SIMU U22 O204 Cl2 0.0746 0.0200 SIMU U11 O301 Cl3 0.1012 0.0200 SIMU U22 O302 Cl3 0.1049 0.0200 SIMU U22 O404 Cl4 0.0665 0.0200 SIMU U22 O502 Cl5 0.0890 0.0200 SIMU U22 O503 Cl5 0.0929 0.0200 SIMU U11 O504 Cl5 0.0758 0.0200 SIMU U22 O601 Cl6 -0.0775 0.0200 SIMU U12 O601 Cl6 0.0800 0.0200 SIMU U22 O602 Cl6 0.0603 0.0200 SIMU U23 O602 Cl6 0.1251 0.0200 SIMU U33 O603 Cl6 0.0959 0.0200 SIMU U11 O604 Cl6 0.0652 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.023 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.612; Restrained GooF = 1.568 for 2674 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 0.26065 0.00150 0.009 OSF 2 0.66119 0.01233 0.014 FVAR 2 3 0.58869 0.01312 0.026 FVAR 3 4 1.38537 0.00801 -0.005 FVAR 4 5 0.00558 0.00184 0.006 EXTI Mean shift/esd = 0.008 Maximum = -0.069 for x C72_c Max. shift = 0.008 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 19 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4321 before cycle 19 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 19 Observed Target Error Sigma Restraint 0.0354 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0774 0.0200 SAME/SADI O203 O204 O503 O504 0.0619 0.0200 SAME/SADI O301 O303 O501 O503 -0.0329 0.0100 SIMU U33 C53 C54 0.0380 0.0100 SIMU U33 C64 C65 0.0655 0.0200 SIMU U22 O101 Cl1 0.1024 0.0200 SIMU U33 O103 Cl1 0.0645 0.0200 SIMU U11 O104 Cl1 0.1321 0.0200 SIMU U22 O104 Cl1 -0.0721 0.0200 SIMU U12 O104 Cl1 0.0823 0.0200 SIMU U22 O202 Cl2 0.0951 0.0200 SIMU U11 O203 Cl2 0.0800 0.0200 SIMU U22 O204 Cl2 0.0750 0.0200 SIMU U11 O301 Cl3 0.1012 0.0200 SIMU U22 O302 Cl3 0.1049 0.0200 SIMU U22 O404 Cl4 0.0666 0.0200 SIMU U22 O502 Cl5 0.0891 0.0200 SIMU U22 O503 Cl5 0.0929 0.0200 SIMU U11 O504 Cl5 0.0757 0.0200 SIMU U22 O601 Cl6 -0.0775 0.0200 SIMU U12 O601 Cl6 0.0800 0.0200 SIMU U22 O602 Cl6 0.0603 0.0200 SIMU U23 O602 Cl6 0.1252 0.0200 SIMU U33 O603 Cl6 0.0961 0.0200 SIMU U11 O604 Cl6 0.0653 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.023 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.612; Restrained GooF = 1.568 for 2674 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 0.26066 0.00150 0.009 OSF 2 0.66151 0.01233 0.026 FVAR 2 3 0.58891 0.01313 0.017 FVAR 3 4 1.38532 0.00801 -0.006 FVAR 4 5 0.00560 0.00185 0.007 EXTI Mean shift/esd = 0.010 Maximum = 0.057 for x O2W Max. shift = 0.007 A for C166_d Max. dU =-0.001 for O2W Least-squares cycle 20 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4321 before cycle 20 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 20 Observed Target Error Sigma Restraint 0.0352 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0774 0.0200 SAME/SADI O203 O204 O503 O504 0.0623 0.0200 SAME/SADI O301 O303 O501 O503 -0.0300 0.0100 SIMU U22 C6 C7 -0.0329 0.0100 SIMU U33 C53 C54 0.0380 0.0100 SIMU U33 C64 C65 0.0656 0.0200 SIMU U22 O101 Cl1 0.1024 0.0200 SIMU U33 O103 Cl1 0.0646 0.0200 SIMU U11 O104 Cl1 0.1321 0.0200 SIMU U22 O104 Cl1 -0.0721 0.0200 SIMU U12 O104 Cl1 0.0824 0.0200 SIMU U22 O202 Cl2 0.0953 0.0200 SIMU U11 O203 Cl2 0.0800 0.0200 SIMU U22 O204 Cl2 0.0755 0.0200 SIMU U11 O301 Cl3 0.1012 0.0200 SIMU U22 O302 Cl3 0.1050 0.0200 SIMU U22 O404 Cl4 0.0667 0.0200 SIMU U22 O502 Cl5 0.0891 0.0200 SIMU U22 O503 Cl5 0.0927 0.0200 SIMU U11 O504 Cl5 0.0758 0.0200 SIMU U22 O601 Cl6 -0.0775 0.0200 SIMU U12 O601 Cl6 0.0800 0.0200 SIMU U22 O602 Cl6 0.0604 0.0200 SIMU U23 O602 Cl6 0.1252 0.0200 SIMU U33 O603 Cl6 0.0964 0.0200 SIMU U11 O604 Cl6 0.0654 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 20 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.023 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.612; Restrained GooF = 1.568 for 2674 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 0.26068 0.00150 0.014 OSF 2 0.66210 0.01233 0.048 FVAR 2 3 0.58938 0.01312 0.035 FVAR 3 4 1.38523 0.00801 -0.011 FVAR 4 5 0.00562 0.00185 0.011 EXTI Mean shift/esd = 0.015 Maximum = -0.091 for U11 O404 Max. shift = 0.006 A for C166_d Max. dU =-0.001 for O2W Least-squares cycle 21 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4321 before cycle 21 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 21 Observed Target Error Sigma Restraint 0.0349 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0774 0.0200 SAME/SADI O203 O204 O503 O504 0.0629 0.0200 SAME/SADI O301 O303 O501 O503 -0.0300 0.0100 SIMU U22 C6 C7 -0.0329 0.0100 SIMU U33 C53 C54 0.0381 0.0100 SIMU U33 C64 C65 0.0658 0.0200 SIMU U22 O101 Cl1 0.1025 0.0200 SIMU U33 O103 Cl1 0.0647 0.0200 SIMU U11 O104 Cl1 0.1321 0.0200 SIMU U22 O104 Cl1 -0.0722 0.0200 SIMU U12 O104 Cl1 0.0824 0.0200 SIMU U22 O202 Cl2 0.0958 0.0200 SIMU U11 O203 Cl2 0.0799 0.0200 SIMU U22 O204 Cl2 0.0762 0.0200 SIMU U11 O301 Cl3 0.1012 0.0200 SIMU U22 O302 Cl3 0.1051 0.0200 SIMU U22 O404 Cl4 0.0669 0.0200 SIMU U22 O502 Cl5 0.0891 0.0200 SIMU U22 O503 Cl5 0.0924 0.0200 SIMU U11 O504 Cl5 0.0758 0.0200 SIMU U22 O601 Cl6 -0.0776 0.0200 SIMU U12 O601 Cl6 0.0800 0.0200 SIMU U22 O602 Cl6 0.0604 0.0200 SIMU U23 O602 Cl6 0.1252 0.0200 SIMU U33 O603 Cl6 0.0969 0.0200 SIMU U11 O604 Cl6 0.0654 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 21 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.024 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.612; Restrained GooF = 1.568 for 2674 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 0.26072 0.00150 0.028 OSF 2 0.66323 0.01232 0.092 FVAR 2 3 0.59002 0.01312 0.049 FVAR 3 4 1.38508 0.00801 -0.019 FVAR 4 5 0.00565 0.00185 0.020 EXTI Mean shift/esd = 0.027 Maximum = -0.173 for U11 O404 Max. shift = 0.005 A for C166_d Max. dU =-0.002 for O2W Least-squares cycle 22 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4319 before cycle 22 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 22 Observed Target Error Sigma Restraint 0.0344 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0774 0.0200 SAME/SADI O203 O204 O503 O504 0.0641 0.0200 SAME/SADI O301 O303 O501 O503 -0.0301 0.0100 SIMU U22 C6 C7 -0.0328 0.0100 SIMU U33 C53 C54 0.0381 0.0100 SIMU U33 C64 C65 0.0660 0.0200 SIMU U22 O101 Cl1 0.1026 0.0200 SIMU U33 O103 Cl1 0.0651 0.0200 SIMU U11 O104 Cl1 0.1322 0.0200 SIMU U22 O104 Cl1 -0.0723 0.0200 SIMU U12 O104 Cl1 0.0825 0.0200 SIMU U22 O202 Cl2 0.0968 0.0200 SIMU U11 O203 Cl2 0.0798 0.0200 SIMU U22 O204 Cl2 0.0774 0.0200 SIMU U11 O301 Cl3 0.1012 0.0200 SIMU U22 O302 Cl3 0.1053 0.0200 SIMU U22 O404 Cl4 0.0671 0.0200 SIMU U22 O502 Cl5 0.0889 0.0200 SIMU U22 O503 Cl5 0.0917 0.0200 SIMU U11 O504 Cl5 0.0759 0.0200 SIMU U22 O601 Cl6 -0.0778 0.0200 SIMU U12 O601 Cl6 0.0800 0.0200 SIMU U22 O602 Cl6 0.0604 0.0200 SIMU U23 O602 Cl6 0.1254 0.0200 SIMU U33 O603 Cl6 0.0980 0.0200 SIMU U11 O604 Cl6 0.0654 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 22 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.024 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.611; Restrained GooF = 1.567 for 2674 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 0.26080 0.00150 0.049 OSF 2 0.66496 0.01230 0.141 FVAR 2 3 0.59106 0.01312 0.079 FVAR 3 4 1.38485 0.00801 -0.029 FVAR 4 5 0.00572 0.00185 0.035 EXTI Mean shift/esd = 0.042 Maximum = -0.263 for U11 O404 Max. shift = 0.007 A for O2W Max. dU =-0.003 for O2W Least-squares cycle 23 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4315 before cycle 23 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 23 Observed Target Error Sigma Restraint 0.0336 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0774 0.0200 SAME/SADI O203 O204 O503 O504 0.0658 0.0200 SAME/SADI O301 O303 O501 O503 -0.0302 0.0100 SIMU U22 C6 C7 -0.0328 0.0100 SIMU U33 C53 C54 0.0381 0.0100 SIMU U33 C64 C65 0.0663 0.0200 SIMU U22 O101 Cl1 0.1027 0.0200 SIMU U33 O103 Cl1 0.0658 0.0200 SIMU U11 O104 Cl1 0.1323 0.0200 SIMU U22 O104 Cl1 -0.0726 0.0200 SIMU U12 O104 Cl1 0.0827 0.0200 SIMU U22 O202 Cl2 0.0985 0.0200 SIMU U11 O203 Cl2 0.0796 0.0200 SIMU U22 O204 Cl2 0.0791 0.0200 SIMU U11 O301 Cl3 0.1011 0.0200 SIMU U22 O302 Cl3 0.1057 0.0200 SIMU U22 O404 Cl4 0.0675 0.0200 SIMU U22 O502 Cl5 0.0613 0.0200 SIMU U11 O503 Cl5 0.0886 0.0200 SIMU U22 O503 Cl5 0.0906 0.0200 SIMU U11 O504 Cl5 0.0760 0.0200 SIMU U22 O601 Cl6 -0.0782 0.0200 SIMU U12 O601 Cl6 0.0800 0.0200 SIMU U22 O602 Cl6 0.0604 0.0200 SIMU U23 O602 Cl6 0.1256 0.0200 SIMU U33 O603 Cl6 0.0996 0.0200 SIMU U11 O604 Cl6 0.0654 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 23 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.024 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.609; Restrained GooF = 1.566 for 2674 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 0.26088 0.00150 0.053 OSF 2 0.66597 0.01228 0.082 FVAR 2 3 0.59195 0.01312 0.067 FVAR 3 4 1.38470 0.00801 -0.019 FVAR 4 5 0.00579 0.00186 0.038 EXTI Mean shift/esd = 0.026 Maximum = -0.169 for x C169_d Max. shift = 0.010 A for C166_d Max. dU =-0.002 for O2W Least-squares cycle 24 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 24 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 24 Observed Target Error Sigma Restraint 0.0333 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0773 0.0200 SAME/SADI O203 O204 O503 O504 0.0669 0.0200 SAME/SADI O301 O303 O501 O503 -0.0303 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0382 0.0100 SIMU U33 C64 C65 0.0666 0.0200 SIMU U22 O101 Cl1 0.1028 0.0200 SIMU U33 O103 Cl1 0.0660 0.0200 SIMU U11 O104 Cl1 0.1325 0.0200 SIMU U22 O104 Cl1 -0.0729 0.0200 SIMU U12 O104 Cl1 0.0827 0.0200 SIMU U22 O202 Cl2 0.0995 0.0200 SIMU U11 O203 Cl2 0.0796 0.0200 SIMU U22 O204 Cl2 0.0797 0.0200 SIMU U11 O301 Cl3 0.1010 0.0200 SIMU U22 O302 Cl3 0.1059 0.0200 SIMU U22 O404 Cl4 0.0677 0.0200 SIMU U22 O502 Cl5 0.0625 0.0200 SIMU U11 O503 Cl5 0.0887 0.0200 SIMU U22 O503 Cl5 0.0900 0.0200 SIMU U11 O504 Cl5 0.0761 0.0200 SIMU U22 O601 Cl6 -0.0784 0.0200 SIMU U12 O601 Cl6 0.0801 0.0200 SIMU U22 O602 Cl6 0.0605 0.0200 SIMU U23 O602 Cl6 0.1256 0.0200 SIMU U33 O603 Cl6 -0.0604 0.0200 SIMU U12 O603 Cl6 0.1001 0.0200 SIMU U11 O604 Cl6 0.0654 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 24 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.609; Restrained GooF = 1.565 for 2674 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 0.26091 0.00150 0.021 OSF 2 0.66619 0.01226 0.018 FVAR 2 3 0.59249 0.01312 0.041 FVAR 3 4 1.38464 0.00801 -0.008 FVAR 4 5 0.00583 0.00186 0.020 EXTI Mean shift/esd = 0.011 Maximum = -0.060 for x C169_d Max. shift = 0.007 A for C166_d Max. dU =-0.001 for O2W Least-squares cycle 25 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 25 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 25 Observed Target Error Sigma Restraint 0.0333 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0773 0.0200 SAME/SADI O203 O204 O503 O504 0.0671 0.0200 SAME/SADI O301 O303 O501 O503 -0.0305 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0382 0.0100 SIMU U33 C64 C65 0.0667 0.0200 SIMU U22 O101 Cl1 0.1027 0.0200 SIMU U33 O103 Cl1 0.0660 0.0200 SIMU U11 O104 Cl1 0.1326 0.0200 SIMU U22 O104 Cl1 -0.0730 0.0200 SIMU U12 O104 Cl1 0.0825 0.0200 SIMU U22 O202 Cl2 0.0997 0.0200 SIMU U11 O203 Cl2 0.0796 0.0200 SIMU U22 O204 Cl2 0.0796 0.0200 SIMU U11 O301 Cl3 0.1010 0.0200 SIMU U22 O302 Cl3 0.1059 0.0200 SIMU U22 O404 Cl4 0.0678 0.0200 SIMU U22 O502 Cl5 0.0625 0.0200 SIMU U11 O503 Cl5 0.0890 0.0200 SIMU U22 O503 Cl5 0.0899 0.0200 SIMU U11 O504 Cl5 0.0761 0.0200 SIMU U22 O601 Cl6 -0.0786 0.0200 SIMU U12 O601 Cl6 0.0802 0.0200 SIMU U22 O602 Cl6 0.0606 0.0200 SIMU U23 O602 Cl6 0.1254 0.0200 SIMU U33 O603 Cl6 -0.0606 0.0200 SIMU U12 O603 Cl6 0.1000 0.0200 SIMU U11 O604 Cl6 0.0655 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 25 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26092 0.00150 0.008 OSF 2 0.66630 0.01226 0.009 FVAR 2 3 0.59246 0.01313 -0.002 FVAR 3 4 1.38463 0.00801 -0.001 FVAR 4 5 0.00584 0.00187 0.009 EXTI Mean shift/esd = 0.007 Maximum = -0.057 for x C166_d Max. shift = 0.007 A for C166_d Max. dU =-0.001 for O2W Least-squares cycle 26 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 26 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 26 Observed Target Error Sigma Restraint 0.0333 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0773 0.0200 SAME/SADI O203 O204 O503 O504 0.0672 0.0200 SAME/SADI O301 O303 O501 O503 -0.0305 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0382 0.0100 SIMU U33 C64 C65 0.0667 0.0200 SIMU U22 O101 Cl1 0.1025 0.0200 SIMU U33 O103 Cl1 0.0659 0.0200 SIMU U11 O104 Cl1 0.1326 0.0200 SIMU U22 O104 Cl1 -0.0730 0.0200 SIMU U12 O104 Cl1 0.0825 0.0200 SIMU U22 O202 Cl2 0.0998 0.0200 SIMU U11 O203 Cl2 0.0795 0.0200 SIMU U22 O204 Cl2 0.0793 0.0200 SIMU U11 O301 Cl3 0.1010 0.0200 SIMU U22 O302 Cl3 0.1060 0.0200 SIMU U22 O404 Cl4 0.0678 0.0200 SIMU U22 O502 Cl5 0.0624 0.0200 SIMU U11 O503 Cl5 0.0892 0.0200 SIMU U22 O503 Cl5 0.0898 0.0200 SIMU U11 O504 Cl5 0.0761 0.0200 SIMU U22 O601 Cl6 -0.0787 0.0200 SIMU U12 O601 Cl6 0.0802 0.0200 SIMU U22 O602 Cl6 0.0607 0.0200 SIMU U23 O602 Cl6 0.1254 0.0200 SIMU U33 O603 Cl6 -0.0608 0.0200 SIMU U12 O603 Cl6 0.0998 0.0200 SIMU U11 O604 Cl6 0.0656 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 26 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.037 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26092 0.00150 0.003 OSF 2 0.66634 0.01226 0.003 FVAR 2 3 0.59250 0.01313 0.003 FVAR 3 4 1.38461 0.00801 -0.003 FVAR 4 5 0.00585 0.00187 0.004 EXTI Mean shift/esd = 0.006 Maximum = 0.045 for y C166_d Max. shift = 0.006 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 27 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 27 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 27 Observed Target Error Sigma Restraint 0.0333 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0772 0.0200 SAME/SADI O203 O204 O503 O504 0.0672 0.0200 SAME/SADI O301 O303 O501 O503 -0.0306 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0382 0.0100 SIMU U33 C64 C65 0.0667 0.0200 SIMU U22 O101 Cl1 0.1025 0.0200 SIMU U33 O103 Cl1 0.0659 0.0200 SIMU U11 O104 Cl1 0.1326 0.0200 SIMU U22 O104 Cl1 -0.0731 0.0200 SIMU U12 O104 Cl1 0.0825 0.0200 SIMU U22 O202 Cl2 0.0999 0.0200 SIMU U11 O203 Cl2 0.0795 0.0200 SIMU U22 O204 Cl2 0.0793 0.0200 SIMU U11 O301 Cl3 0.1010 0.0200 SIMU U22 O302 Cl3 0.1060 0.0200 SIMU U22 O404 Cl4 0.0678 0.0200 SIMU U22 O502 Cl5 0.0624 0.0200 SIMU U11 O503 Cl5 0.0892 0.0200 SIMU U22 O503 Cl5 0.0897 0.0200 SIMU U11 O504 Cl5 0.0761 0.0200 SIMU U22 O601 Cl6 -0.0788 0.0200 SIMU U12 O601 Cl6 0.0802 0.0200 SIMU U22 O602 Cl6 0.0607 0.0200 SIMU U23 O602 Cl6 0.1254 0.0200 SIMU U33 O603 Cl6 -0.0609 0.0200 SIMU U12 O603 Cl6 0.0998 0.0200 SIMU U11 O604 Cl6 0.0656 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 27 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.037 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26093 0.00150 0.002 OSF 2 0.66636 0.01226 0.002 FVAR 2 3 0.59242 0.01313 -0.006 FVAR 3 4 1.38460 0.00801 -0.001 FVAR 4 5 0.00586 0.00187 0.003 EXTI Mean shift/esd = 0.004 Maximum = -0.039 for x C166_d Max. shift = 0.005 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 28 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 28 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 28 Observed Target Error Sigma Restraint 0.0333 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0772 0.0200 SAME/SADI O203 O204 O503 O504 0.0672 0.0200 SAME/SADI O301 O303 O501 O503 -0.0306 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0382 0.0100 SIMU U33 C64 C65 0.0667 0.0200 SIMU U22 O101 Cl1 0.1024 0.0200 SIMU U33 O103 Cl1 0.0659 0.0200 SIMU U11 O104 Cl1 0.1326 0.0200 SIMU U22 O104 Cl1 -0.0731 0.0200 SIMU U12 O104 Cl1 0.0824 0.0200 SIMU U22 O202 Cl2 0.1000 0.0200 SIMU U11 O203 Cl2 0.0795 0.0200 SIMU U22 O204 Cl2 0.0792 0.0200 SIMU U11 O301 Cl3 0.1010 0.0200 SIMU U22 O302 Cl3 0.1060 0.0200 SIMU U22 O404 Cl4 0.0678 0.0200 SIMU U22 O502 Cl5 0.0624 0.0200 SIMU U11 O503 Cl5 0.0893 0.0200 SIMU U22 O503 Cl5 0.0896 0.0200 SIMU U11 O504 Cl5 0.0762 0.0200 SIMU U22 O601 Cl6 -0.0789 0.0200 SIMU U12 O601 Cl6 0.0801 0.0200 SIMU U22 O602 Cl6 0.0607 0.0200 SIMU U23 O602 Cl6 0.1254 0.0200 SIMU U33 O603 Cl6 -0.0609 0.0200 SIMU U12 O603 Cl6 0.0998 0.0200 SIMU U11 O604 Cl6 0.0656 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 28 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.037 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26093 0.00150 0.002 OSF 2 0.66636 0.01226 0.000 FVAR 2 3 0.59241 0.01313 -0.001 FVAR 3 4 1.38459 0.00801 -0.002 FVAR 4 5 0.00586 0.00187 0.002 EXTI Mean shift/esd = 0.003 Maximum = 0.033 for y C166_d Max. shift = 0.004 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 29 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 29 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 29 Observed Target Error Sigma Restraint 0.0333 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0772 0.0200 SAME/SADI O203 O204 O503 O504 0.0671 0.0200 SAME/SADI O301 O303 O501 O503 -0.0306 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0382 0.0100 SIMU U33 C64 C65 0.0667 0.0200 SIMU U22 O101 Cl1 0.1023 0.0200 SIMU U33 O103 Cl1 0.0658 0.0200 SIMU U11 O104 Cl1 0.1326 0.0200 SIMU U22 O104 Cl1 -0.0731 0.0200 SIMU U12 O104 Cl1 0.0824 0.0200 SIMU U22 O202 Cl2 0.1000 0.0200 SIMU U11 O203 Cl2 0.0795 0.0200 SIMU U22 O204 Cl2 0.0792 0.0200 SIMU U11 O301 Cl3 0.1010 0.0200 SIMU U22 O302 Cl3 0.1060 0.0200 SIMU U22 O404 Cl4 0.0678 0.0200 SIMU U22 O502 Cl5 0.0624 0.0200 SIMU U11 O503 Cl5 0.0893 0.0200 SIMU U22 O503 Cl5 0.0896 0.0200 SIMU U11 O504 Cl5 0.0762 0.0200 SIMU U22 O601 Cl6 -0.0790 0.0200 SIMU U12 O601 Cl6 0.0800 0.0200 SIMU U22 O602 Cl6 0.0607 0.0200 SIMU U23 O602 Cl6 0.1254 0.0200 SIMU U33 O603 Cl6 -0.0610 0.0200 SIMU U12 O603 Cl6 0.0997 0.0200 SIMU U11 O604 Cl6 0.0656 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 29 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.037 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26093 0.00150 0.001 OSF 2 0.66636 0.01226 0.000 FVAR 2 3 0.59231 0.01313 -0.008 FVAR 3 4 1.38458 0.00801 -0.001 FVAR 4 5 0.00586 0.00187 0.001 EXTI Mean shift/esd = 0.003 Maximum = 0.029 for x C72_c Max. shift = 0.004 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 30 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 30 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 30 Observed Target Error Sigma Restraint 0.0334 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0772 0.0200 SAME/SADI O203 O204 O503 O504 0.0671 0.0200 SAME/SADI O301 O303 O501 O503 -0.0307 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0382 0.0100 SIMU U33 C64 C65 0.0667 0.0200 SIMU U22 O101 Cl1 0.1023 0.0200 SIMU U33 O103 Cl1 0.0658 0.0200 SIMU U11 O104 Cl1 0.1326 0.0200 SIMU U22 O104 Cl1 -0.0731 0.0200 SIMU U12 O104 Cl1 0.0824 0.0200 SIMU U22 O202 Cl2 0.1001 0.0200 SIMU U11 O203 Cl2 0.0795 0.0200 SIMU U22 O204 Cl2 0.0792 0.0200 SIMU U11 O301 Cl3 0.1010 0.0200 SIMU U22 O302 Cl3 0.1060 0.0200 SIMU U22 O404 Cl4 0.0677 0.0200 SIMU U22 O502 Cl5 0.0623 0.0200 SIMU U11 O503 Cl5 0.0894 0.0200 SIMU U22 O503 Cl5 0.0895 0.0200 SIMU U11 O504 Cl5 0.0762 0.0200 SIMU U22 O601 Cl6 -0.0791 0.0200 SIMU U12 O601 Cl6 0.0800 0.0200 SIMU U22 O602 Cl6 0.0607 0.0200 SIMU U23 O602 Cl6 0.1254 0.0200 SIMU U33 O603 Cl6 -0.0610 0.0200 SIMU U12 O603 Cl6 0.0997 0.0200 SIMU U11 O604 Cl6 0.0656 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 30 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.037 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26093 0.00150 0.000 OSF 2 0.66635 0.01226 0.000 FVAR 2 3 0.59230 0.01313 -0.001 FVAR 3 4 1.38457 0.00801 -0.002 FVAR 4 5 0.00586 0.00187 0.001 EXTI Mean shift/esd = 0.002 Maximum = 0.024 for x C166_d Max. shift = 0.003 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 31 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 31 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 31 Observed Target Error Sigma Restraint 0.0334 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0772 0.0200 SAME/SADI O203 O204 O503 O504 0.0671 0.0200 SAME/SADI O301 O303 O501 O503 -0.0307 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0382 0.0100 SIMU U33 C64 C65 0.0667 0.0200 SIMU U22 O101 Cl1 0.1023 0.0200 SIMU U33 O103 Cl1 0.0658 0.0200 SIMU U11 O104 Cl1 0.1326 0.0200 SIMU U22 O104 Cl1 -0.0731 0.0200 SIMU U12 O104 Cl1 0.0824 0.0200 SIMU U22 O202 Cl2 0.1001 0.0200 SIMU U11 O203 Cl2 0.0795 0.0200 SIMU U22 O204 Cl2 0.0792 0.0200 SIMU U11 O301 Cl3 0.1009 0.0200 SIMU U22 O302 Cl3 0.1060 0.0200 SIMU U22 O404 Cl4 0.0677 0.0200 SIMU U22 O502 Cl5 0.0623 0.0200 SIMU U11 O503 Cl5 0.0894 0.0200 SIMU U22 O503 Cl5 0.0895 0.0200 SIMU U11 O504 Cl5 0.0762 0.0200 SIMU U22 O601 Cl6 -0.0791 0.0200 SIMU U12 O601 Cl6 0.0799 0.0200 SIMU U22 O602 Cl6 0.0606 0.0200 SIMU U23 O602 Cl6 0.1254 0.0200 SIMU U33 O603 Cl6 -0.0611 0.0200 SIMU U12 O603 Cl6 0.0997 0.0200 SIMU U11 O604 Cl6 0.0655 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 31 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.037 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26093 0.00150 0.001 OSF 2 0.66635 0.01226 0.000 FVAR 2 3 0.59223 0.01314 -0.006 FVAR 3 4 1.38456 0.00801 -0.001 FVAR 4 5 0.00586 0.00187 0.001 EXTI Mean shift/esd = 0.002 Maximum = 0.023 for x C72_c Max. shift = 0.003 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 32 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 32 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 32 Observed Target Error Sigma Restraint 0.0334 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0772 0.0200 SAME/SADI O203 O204 O503 O504 0.0670 0.0200 SAME/SADI O301 O303 O501 O503 -0.0307 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0382 0.0100 SIMU U33 C64 C65 0.0666 0.0200 SIMU U22 O101 Cl1 0.1022 0.0200 SIMU U33 O103 Cl1 0.0658 0.0200 SIMU U11 O104 Cl1 0.1326 0.0200 SIMU U22 O104 Cl1 -0.0731 0.0200 SIMU U12 O104 Cl1 0.0824 0.0200 SIMU U22 O202 Cl2 0.1001 0.0200 SIMU U11 O203 Cl2 0.0795 0.0200 SIMU U22 O204 Cl2 0.0792 0.0200 SIMU U11 O301 Cl3 0.1009 0.0200 SIMU U22 O302 Cl3 0.1060 0.0200 SIMU U22 O404 Cl4 0.0677 0.0200 SIMU U22 O502 Cl5 0.0623 0.0200 SIMU U11 O503 Cl5 0.0894 0.0200 SIMU U22 O503 Cl5 0.0895 0.0200 SIMU U11 O504 Cl5 0.0763 0.0200 SIMU U22 O601 Cl6 -0.0792 0.0200 SIMU U12 O601 Cl6 0.0799 0.0200 SIMU U22 O602 Cl6 0.0606 0.0200 SIMU U23 O602 Cl6 0.1254 0.0200 SIMU U33 O603 Cl6 -0.0611 0.0200 SIMU U12 O603 Cl6 0.0998 0.0200 SIMU U11 O604 Cl6 0.0655 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 32 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.037 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26093 0.00150 0.000 OSF 2 0.66635 0.01226 0.000 FVAR 2 3 0.59222 0.01314 0.000 FVAR 3 4 1.38455 0.00801 -0.002 FVAR 4 5 0.00587 0.00187 0.001 EXTI Mean shift/esd = 0.002 Maximum = 0.019 for x C166_d Max. shift = 0.003 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 33 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 33 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 33 Observed Target Error Sigma Restraint 0.0334 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0771 0.0200 SAME/SADI O203 O204 O503 O504 0.0670 0.0200 SAME/SADI O301 O303 O501 O503 -0.0307 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0382 0.0100 SIMU U33 C64 C65 0.0666 0.0200 SIMU U22 O101 Cl1 0.1022 0.0200 SIMU U33 O103 Cl1 0.0657 0.0200 SIMU U11 O104 Cl1 0.1326 0.0200 SIMU U22 O104 Cl1 -0.0731 0.0200 SIMU U12 O104 Cl1 0.0824 0.0200 SIMU U22 O202 Cl2 0.1001 0.0200 SIMU U11 O203 Cl2 0.0795 0.0200 SIMU U22 O204 Cl2 0.0792 0.0200 SIMU U11 O301 Cl3 0.1009 0.0200 SIMU U22 O302 Cl3 0.1060 0.0200 SIMU U22 O404 Cl4 0.0677 0.0200 SIMU U22 O502 Cl5 0.0623 0.0200 SIMU U11 O503 Cl5 0.0894 0.0200 SIMU U22 O503 Cl5 0.0894 0.0200 SIMU U11 O504 Cl5 0.0763 0.0200 SIMU U22 O601 Cl6 -0.0792 0.0200 SIMU U12 O601 Cl6 0.0799 0.0200 SIMU U22 O602 Cl6 0.0606 0.0200 SIMU U23 O602 Cl6 0.1254 0.0200 SIMU U33 O603 Cl6 -0.0611 0.0200 SIMU U12 O603 Cl6 0.0998 0.0200 SIMU U11 O604 Cl6 0.0655 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 33 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.037 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26093 0.00150 0.000 OSF 2 0.66636 0.01226 0.000 FVAR 2 3 0.59217 0.01314 -0.004 FVAR 3 4 1.38454 0.00801 -0.001 FVAR 4 5 0.00587 0.00187 0.001 EXTI Mean shift/esd = 0.002 Maximum = 0.018 for y C72_c Max. shift = 0.002 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 34 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 34 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 34 Observed Target Error Sigma Restraint 0.0334 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0771 0.0200 SAME/SADI O203 O204 O503 O504 0.0670 0.0200 SAME/SADI O301 O303 O501 O503 -0.0307 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0381 0.0100 SIMU U33 C64 C65 0.0666 0.0200 SIMU U22 O101 Cl1 0.1022 0.0200 SIMU U33 O103 Cl1 0.0657 0.0200 SIMU U11 O104 Cl1 0.1326 0.0200 SIMU U22 O104 Cl1 -0.0731 0.0200 SIMU U12 O104 Cl1 0.0824 0.0200 SIMU U22 O202 Cl2 0.1001 0.0200 SIMU U11 O203 Cl2 0.0795 0.0200 SIMU U22 O204 Cl2 0.0793 0.0200 SIMU U11 O301 Cl3 0.1009 0.0200 SIMU U22 O302 Cl3 0.1060 0.0200 SIMU U22 O404 Cl4 0.0600 0.0200 SIMU U11 O502 Cl5 0.0677 0.0200 SIMU U22 O502 Cl5 0.0622 0.0200 SIMU U11 O503 Cl5 0.0895 0.0200 SIMU U22 O503 Cl5 0.0894 0.0200 SIMU U11 O504 Cl5 0.0763 0.0200 SIMU U22 O601 Cl6 -0.0792 0.0200 SIMU U12 O601 Cl6 0.0798 0.0200 SIMU U22 O602 Cl6 0.0606 0.0200 SIMU U23 O602 Cl6 0.1254 0.0200 SIMU U33 O603 Cl6 -0.0611 0.0200 SIMU U12 O603 Cl6 0.0998 0.0200 SIMU U11 O604 Cl6 0.0654 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 34 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.037 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26093 0.00150 0.000 OSF 2 0.66636 0.01226 0.000 FVAR 2 3 0.59217 0.01314 0.000 FVAR 3 4 1.38452 0.00801 -0.002 FVAR 4 5 0.00587 0.00187 0.001 EXTI Mean shift/esd = 0.002 Maximum = 0.016 for x C166_d Max. shift = 0.002 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 35 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 35 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 35 Observed Target Error Sigma Restraint 0.0334 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0771 0.0200 SAME/SADI O203 O204 O503 O504 0.0670 0.0200 SAME/SADI O301 O303 O501 O503 -0.0307 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0381 0.0100 SIMU U33 C64 C65 0.0666 0.0200 SIMU U22 O101 Cl1 0.1022 0.0200 SIMU U33 O103 Cl1 0.0657 0.0200 SIMU U11 O104 Cl1 0.1326 0.0200 SIMU U22 O104 Cl1 -0.0731 0.0200 SIMU U12 O104 Cl1 0.0823 0.0200 SIMU U22 O202 Cl2 0.1001 0.0200 SIMU U11 O203 Cl2 0.0795 0.0200 SIMU U22 O204 Cl2 0.0793 0.0200 SIMU U11 O301 Cl3 0.1009 0.0200 SIMU U22 O302 Cl3 0.1060 0.0200 SIMU U22 O404 Cl4 0.0600 0.0200 SIMU U11 O502 Cl5 0.0677 0.0200 SIMU U22 O502 Cl5 0.0622 0.0200 SIMU U11 O503 Cl5 0.0895 0.0200 SIMU U22 O503 Cl5 0.0894 0.0200 SIMU U11 O504 Cl5 0.0763 0.0200 SIMU U22 O601 Cl6 -0.0792 0.0200 SIMU U12 O601 Cl6 0.0798 0.0200 SIMU U22 O602 Cl6 0.0606 0.0200 SIMU U23 O602 Cl6 0.1254 0.0200 SIMU U33 O603 Cl6 -0.0612 0.0200 SIMU U12 O603 Cl6 0.0998 0.0200 SIMU U11 O604 Cl6 0.0654 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 35 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.037 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26093 0.00150 0.000 OSF 2 0.66635 0.01226 0.000 FVAR 2 3 0.59215 0.01314 -0.002 FVAR 3 4 1.38451 0.00801 -0.002 FVAR 4 5 0.00587 0.00187 0.001 EXTI Mean shift/esd = 0.002 Maximum = 0.014 for y C72_c Max. shift = 0.002 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 36 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 36 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 36 Observed Target Error Sigma Restraint 0.0334 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0770 0.0200 SAME/SADI O203 O204 O503 O504 0.0670 0.0200 SAME/SADI O301 O303 O501 O503 -0.0307 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0381 0.0100 SIMU U33 C64 C65 0.0665 0.0200 SIMU U22 O101 Cl1 0.1022 0.0200 SIMU U33 O103 Cl1 0.0656 0.0200 SIMU U11 O104 Cl1 0.1326 0.0200 SIMU U22 O104 Cl1 -0.0731 0.0200 SIMU U12 O104 Cl1 0.0823 0.0200 SIMU U22 O202 Cl2 0.1001 0.0200 SIMU U11 O203 Cl2 0.0795 0.0200 SIMU U22 O204 Cl2 0.0794 0.0200 SIMU U11 O301 Cl3 0.1009 0.0200 SIMU U22 O302 Cl3 0.1060 0.0200 SIMU U22 O404 Cl4 0.0601 0.0200 SIMU U11 O502 Cl5 0.0677 0.0200 SIMU U22 O502 Cl5 0.0622 0.0200 SIMU U11 O503 Cl5 0.0895 0.0200 SIMU U22 O503 Cl5 0.0894 0.0200 SIMU U11 O504 Cl5 0.0763 0.0200 SIMU U22 O601 Cl6 -0.0793 0.0200 SIMU U12 O601 Cl6 0.0798 0.0200 SIMU U22 O602 Cl6 0.0606 0.0200 SIMU U23 O602 Cl6 0.1254 0.0200 SIMU U33 O603 Cl6 -0.0612 0.0200 SIMU U12 O603 Cl6 0.0998 0.0200 SIMU U11 O604 Cl6 0.0654 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 36 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.037 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26093 0.00150 0.000 OSF 2 0.66635 0.01226 0.000 FVAR 2 3 0.59216 0.01314 0.001 FVAR 3 4 1.38449 0.00801 -0.003 FVAR 4 5 0.00587 0.00187 0.001 EXTI Mean shift/esd = 0.002 Maximum = -0.016 for U11 O2W Max. shift = 0.002 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 37 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 37 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 37 Observed Target Error Sigma Restraint 0.0335 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0770 0.0200 SAME/SADI O203 O204 O503 O504 0.0670 0.0200 SAME/SADI O301 O303 O501 O503 -0.0307 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0381 0.0100 SIMU U33 C64 C65 0.0665 0.0200 SIMU U22 O101 Cl1 0.1022 0.0200 SIMU U33 O103 Cl1 0.0655 0.0200 SIMU U11 O104 Cl1 0.1326 0.0200 SIMU U22 O104 Cl1 -0.0730 0.0200 SIMU U12 O104 Cl1 0.0823 0.0200 SIMU U22 O202 Cl2 0.1001 0.0200 SIMU U11 O203 Cl2 0.0795 0.0200 SIMU U22 O204 Cl2 0.0795 0.0200 SIMU U11 O301 Cl3 0.1009 0.0200 SIMU U22 O302 Cl3 0.1060 0.0200 SIMU U22 O404 Cl4 0.0601 0.0200 SIMU U11 O502 Cl5 0.0677 0.0200 SIMU U22 O502 Cl5 0.0621 0.0200 SIMU U11 O503 Cl5 0.0895 0.0200 SIMU U22 O503 Cl5 0.0893 0.0200 SIMU U11 O504 Cl5 0.0764 0.0200 SIMU U22 O601 Cl6 -0.0793 0.0200 SIMU U12 O601 Cl6 0.0797 0.0200 SIMU U22 O602 Cl6 0.0606 0.0200 SIMU U23 O602 Cl6 0.1254 0.0200 SIMU U33 O603 Cl6 -0.0612 0.0200 SIMU U12 O603 Cl6 0.0999 0.0200 SIMU U11 O604 Cl6 0.0653 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 37 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.037 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26093 0.00150 0.000 OSF 2 0.66635 0.01226 0.000 FVAR 2 3 0.59216 0.01313 0.000 FVAR 3 4 1.38446 0.00801 -0.003 FVAR 4 5 0.00587 0.00187 0.001 EXTI Mean shift/esd = 0.002 Maximum = 0.022 for x O2W Max. shift = 0.001 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 38 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 38 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 38 Observed Target Error Sigma Restraint 0.0335 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0769 0.0200 SAME/SADI O203 O204 O503 O504 0.0670 0.0200 SAME/SADI O301 O303 O501 O503 -0.0308 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0381 0.0100 SIMU U33 C64 C65 0.0664 0.0200 SIMU U22 O101 Cl1 0.1022 0.0200 SIMU U33 O103 Cl1 0.0655 0.0200 SIMU U11 O104 Cl1 0.1326 0.0200 SIMU U22 O104 Cl1 -0.0730 0.0200 SIMU U12 O104 Cl1 0.0823 0.0200 SIMU U22 O202 Cl2 0.1000 0.0200 SIMU U11 O203 Cl2 0.0795 0.0200 SIMU U22 O204 Cl2 0.0796 0.0200 SIMU U11 O301 Cl3 0.1009 0.0200 SIMU U22 O302 Cl3 0.1060 0.0200 SIMU U22 O404 Cl4 0.0602 0.0200 SIMU U11 O502 Cl5 0.0677 0.0200 SIMU U22 O502 Cl5 0.0620 0.0200 SIMU U11 O503 Cl5 0.0896 0.0200 SIMU U22 O503 Cl5 0.0893 0.0200 SIMU U11 O504 Cl5 0.0764 0.0200 SIMU U22 O601 Cl6 -0.0793 0.0200 SIMU U12 O601 Cl6 0.0797 0.0200 SIMU U22 O602 Cl6 0.0606 0.0200 SIMU U23 O602 Cl6 0.1255 0.0200 SIMU U33 O603 Cl6 -0.0612 0.0200 SIMU U12 O603 Cl6 0.1000 0.0200 SIMU U11 O604 Cl6 0.0653 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 38 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.037 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26093 0.00150 -0.001 OSF 2 0.66634 0.01226 -0.001 FVAR 2 3 0.59220 0.01313 0.003 FVAR 3 4 1.38443 0.00801 -0.004 FVAR 4 5 0.00588 0.00187 0.001 EXTI Mean shift/esd = 0.003 Maximum = 0.031 for x O2W Max. shift = 0.002 A for C166_d Max. dU = 0.000 for O2W Least-squares cycle 39 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 39 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 39 Observed Target Error Sigma Restraint 0.0335 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0768 0.0200 SAME/SADI O203 O204 O503 O504 0.0670 0.0200 SAME/SADI O301 O303 O501 O503 -0.0308 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0381 0.0100 SIMU U33 C64 C65 0.0664 0.0200 SIMU U22 O101 Cl1 0.1022 0.0200 SIMU U33 O103 Cl1 0.0653 0.0200 SIMU U11 O104 Cl1 0.1325 0.0200 SIMU U22 O104 Cl1 -0.0729 0.0200 SIMU U12 O104 Cl1 0.0823 0.0200 SIMU U22 O202 Cl2 0.1000 0.0200 SIMU U11 O203 Cl2 0.0794 0.0200 SIMU U22 O204 Cl2 0.0797 0.0200 SIMU U11 O301 Cl3 0.1009 0.0200 SIMU U22 O302 Cl3 0.1059 0.0200 SIMU U22 O404 Cl4 0.0602 0.0200 SIMU U11 O502 Cl5 0.0678 0.0200 SIMU U22 O502 Cl5 0.0620 0.0200 SIMU U11 O503 Cl5 0.0896 0.0200 SIMU U22 O503 Cl5 0.0892 0.0200 SIMU U11 O504 Cl5 0.0764 0.0200 SIMU U22 O601 Cl6 -0.0793 0.0200 SIMU U12 O601 Cl6 0.0797 0.0200 SIMU U22 O602 Cl6 0.0606 0.0200 SIMU U23 O602 Cl6 0.1255 0.0200 SIMU U33 O603 Cl6 -0.0612 0.0200 SIMU U12 O603 Cl6 0.1001 0.0200 SIMU U11 O604 Cl6 0.0652 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 39 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.037 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26093 0.00150 0.001 OSF 2 0.66633 0.01226 -0.001 FVAR 2 3 0.59225 0.01313 0.003 FVAR 3 4 1.38438 0.00801 -0.006 FVAR 4 5 0.00588 0.00187 0.003 EXTI Mean shift/esd = 0.004 Maximum = 0.047 for x O2W Max. shift = 0.002 A for O2W Max. dU =-0.001 for O2W Least-squares cycle 40 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 40 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 40 Observed Target Error Sigma Restraint 0.0336 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0766 0.0200 SAME/SADI O203 O204 O503 O504 0.0670 0.0200 SAME/SADI O301 O303 O501 O503 -0.0308 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0381 0.0100 SIMU U33 C64 C65 0.0663 0.0200 SIMU U22 O101 Cl1 0.1022 0.0200 SIMU U33 O103 Cl1 0.0652 0.0200 SIMU U11 O104 Cl1 0.1325 0.0200 SIMU U22 O104 Cl1 -0.0729 0.0200 SIMU U12 O104 Cl1 0.0823 0.0200 SIMU U22 O202 Cl2 0.0999 0.0200 SIMU U11 O203 Cl2 0.0794 0.0200 SIMU U22 O204 Cl2 0.0800 0.0200 SIMU U11 O301 Cl3 0.1009 0.0200 SIMU U22 O302 Cl3 0.1059 0.0200 SIMU U22 O404 Cl4 0.0603 0.0200 SIMU U11 O502 Cl5 0.0678 0.0200 SIMU U22 O502 Cl5 0.0618 0.0200 SIMU U11 O503 Cl5 0.0897 0.0200 SIMU U22 O503 Cl5 0.0891 0.0200 SIMU U11 O504 Cl5 0.0764 0.0200 SIMU U22 O601 Cl6 -0.0794 0.0200 SIMU U12 O601 Cl6 0.0796 0.0200 SIMU U22 O602 Cl6 0.0605 0.0200 SIMU U23 O602 Cl6 0.1255 0.0200 SIMU U33 O603 Cl6 -0.0613 0.0200 SIMU U12 O603 Cl6 0.1002 0.0200 SIMU U11 O604 Cl6 0.0651 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 40 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.037 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26094 0.00150 0.003 OSF 2 0.66631 0.01226 -0.002 FVAR 2 3 0.59234 0.01313 0.007 FVAR 3 4 1.38431 0.00801 -0.010 FVAR 4 5 0.00589 0.00187 0.005 EXTI Mean shift/esd = 0.007 Maximum = 0.078 for x O2W Max. shift = 0.003 A for O2W Max. dU =-0.001 for O2W Least-squares cycle 41 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 41 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 41 Observed Target Error Sigma Restraint 0.0336 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0764 0.0200 SAME/SADI O203 O204 O503 O504 0.0670 0.0200 SAME/SADI O301 O303 O501 O503 -0.0308 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0381 0.0100 SIMU U33 C64 C65 0.0661 0.0200 SIMU U22 O101 Cl1 0.1023 0.0200 SIMU U33 O103 Cl1 0.0649 0.0200 SIMU U11 O104 Cl1 0.1324 0.0200 SIMU U22 O104 Cl1 -0.0727 0.0200 SIMU U12 O104 Cl1 0.0823 0.0200 SIMU U22 O202 Cl2 0.0998 0.0200 SIMU U11 O203 Cl2 0.0794 0.0200 SIMU U22 O204 Cl2 0.0803 0.0200 SIMU U11 O301 Cl3 0.1010 0.0200 SIMU U22 O302 Cl3 0.1059 0.0200 SIMU U22 O404 Cl4 0.0605 0.0200 SIMU U11 O502 Cl5 0.0679 0.0200 SIMU U22 O502 Cl5 0.0616 0.0200 SIMU U11 O503 Cl5 0.0898 0.0200 SIMU U22 O503 Cl5 0.0890 0.0200 SIMU U11 O504 Cl5 0.0765 0.0200 SIMU U22 O601 Cl6 -0.0794 0.0200 SIMU U12 O601 Cl6 0.0795 0.0200 SIMU U22 O602 Cl6 0.0605 0.0200 SIMU U23 O602 Cl6 0.1256 0.0200 SIMU U33 O603 Cl6 -0.0614 0.0200 SIMU U12 O603 Cl6 0.1005 0.0200 SIMU U11 O604 Cl6 0.0650 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 41 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.037 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26095 0.00150 0.007 OSF 2 0.66626 0.01226 -0.004 FVAR 2 3 0.59246 0.01313 0.010 FVAR 3 4 1.38417 0.00801 -0.017 FVAR 4 5 0.00591 0.00187 0.009 EXTI Mean shift/esd = 0.012 Maximum = 0.141 for x O2W Max. shift = 0.005 A for O2W Max. dU =-0.001 for O2W Least-squares cycle 42 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4313 before cycle 42 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 42 Observed Target Error Sigma Restraint 0.0338 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0759 0.0200 SAME/SADI O203 O204 O503 O504 0.0670 0.0200 SAME/SADI O301 O303 O501 O503 -0.0308 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0380 0.0100 SIMU U33 C64 C65 0.0658 0.0200 SIMU U22 O101 Cl1 0.1023 0.0200 SIMU U33 O103 Cl1 0.0644 0.0200 SIMU U11 O104 Cl1 0.1323 0.0200 SIMU U22 O104 Cl1 -0.0724 0.0200 SIMU U12 O104 Cl1 0.0822 0.0200 SIMU U22 O202 Cl2 0.0996 0.0200 SIMU U11 O203 Cl2 0.0794 0.0200 SIMU U22 O204 Cl2 0.0809 0.0200 SIMU U11 O301 Cl3 0.1010 0.0200 SIMU U22 O302 Cl3 0.1058 0.0200 SIMU U22 O404 Cl4 0.0609 0.0200 SIMU U11 O502 Cl5 0.0680 0.0200 SIMU U22 O502 Cl5 0.0613 0.0200 SIMU U11 O503 Cl5 0.0899 0.0200 SIMU U22 O503 Cl5 0.0887 0.0200 SIMU U11 O504 Cl5 0.0765 0.0200 SIMU U22 O601 Cl6 -0.0795 0.0200 SIMU U12 O601 Cl6 0.0794 0.0200 SIMU U22 O602 Cl6 0.0605 0.0200 SIMU U23 O602 Cl6 0.1257 0.0200 SIMU U33 O603 Cl6 -0.0615 0.0200 SIMU U12 O603 Cl6 0.1010 0.0200 SIMU U11 O604 Cl6 0.0648 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 42 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.025 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26098 0.00150 0.019 OSF 2 0.66617 0.01226 -0.007 FVAR 2 3 0.59273 0.01312 0.020 FVAR 3 4 1.38390 0.00801 -0.034 FVAR 4 5 0.00595 0.00187 0.020 EXTI Mean shift/esd = 0.023 Maximum = 0.285 for x O2W Max. shift = 0.010 A for O2W Max. dU =-0.003 for O2W Least-squares cycle 43 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4311 before cycle 43 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 43 Observed Target Error Sigma Restraint 0.0340 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0602 0.0200 SAME/SADI O501 O502 O601 O602 0.0749 0.0200 SAME/SADI O203 O204 O503 O504 0.0671 0.0200 SAME/SADI O301 O303 O501 O503 -0.0309 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0379 0.0100 SIMU U33 C64 C65 0.0653 0.0200 SIMU U22 O101 Cl1 0.1025 0.0200 SIMU U33 O103 Cl1 0.0634 0.0200 SIMU U11 O104 Cl1 0.1321 0.0200 SIMU U22 O104 Cl1 -0.0719 0.0200 SIMU U12 O104 Cl1 0.0822 0.0200 SIMU U22 O202 Cl2 0.0992 0.0200 SIMU U11 O203 Cl2 0.0793 0.0200 SIMU U22 O204 Cl2 0.0820 0.0200 SIMU U11 O301 Cl3 0.1012 0.0200 SIMU U22 O302 Cl3 0.1056 0.0200 SIMU U22 O404 Cl4 0.0616 0.0200 SIMU U11 O502 Cl5 0.0683 0.0200 SIMU U22 O502 Cl5 0.0606 0.0200 SIMU U11 O503 Cl5 0.0903 0.0200 SIMU U22 O503 Cl5 0.0880 0.0200 SIMU U11 O504 Cl5 0.0767 0.0200 SIMU U22 O601 Cl6 -0.0797 0.0200 SIMU U12 O601 Cl6 0.0792 0.0200 SIMU U22 O602 Cl6 0.0605 0.0200 SIMU U23 O602 Cl6 0.1259 0.0200 SIMU U33 O603 Cl6 -0.0617 0.0200 SIMU U12 O603 Cl6 0.1020 0.0200 SIMU U11 O604 Cl6 0.0644 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 43 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.026 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.608; Restrained GooF = 1.565 for 2674 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 0.26104 0.00150 0.044 OSF 2 0.66604 0.01226 -0.011 FVAR 2 3 0.59317 0.01311 0.034 FVAR 3 4 1.38345 0.00801 -0.056 FVAR 4 5 0.00602 0.00188 0.041 EXTI Mean shift/esd = 0.039 Maximum = 0.474 for x O2W Max. shift = 0.016 A for O2W Max. dU =-0.005 for O2W Least-squares cycle 44 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4308 before cycle 44 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 44 Observed Target Error Sigma Restraint 0.0345 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0622 0.0200 SAME/SADI O501 O502 O601 O602 0.0733 0.0200 SAME/SADI O203 O204 O503 O504 0.0673 0.0200 SAME/SADI O301 O303 O501 O503 -0.0310 0.0100 SIMU U22 C6 C7 -0.0328 0.0100 SIMU U33 C53 C54 0.0378 0.0100 SIMU U33 C64 C65 0.0644 0.0200 SIMU U22 O101 Cl1 0.1028 0.0200 SIMU U33 O103 Cl1 0.0618 0.0200 SIMU U11 O104 Cl1 0.1318 0.0200 SIMU U22 O104 Cl1 -0.0710 0.0200 SIMU U12 O104 Cl1 0.0821 0.0200 SIMU U22 O202 Cl2 0.0987 0.0200 SIMU U11 O203 Cl2 0.0793 0.0200 SIMU U22 O204 Cl2 0.0839 0.0200 SIMU U11 O301 Cl3 0.1015 0.0200 SIMU U22 O302 Cl3 0.1054 0.0200 SIMU U22 O404 Cl4 0.0628 0.0200 SIMU U11 O502 Cl5 0.0689 0.0200 SIMU U22 O502 Cl5 0.0908 0.0200 SIMU U22 O503 Cl5 0.0870 0.0200 SIMU U11 O504 Cl5 0.0769 0.0200 SIMU U22 O601 Cl6 -0.0800 0.0200 SIMU U12 O601 Cl6 0.0789 0.0200 SIMU U22 O602 Cl6 0.0604 0.0200 SIMU U23 O602 Cl6 0.1262 0.0200 SIMU U33 O603 Cl6 -0.0622 0.0200 SIMU U12 O603 Cl6 0.1036 0.0200 SIMU U11 O604 Cl6 0.0638 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 44 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.026 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.606; Restrained GooF = 1.564 for 2674 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 0.26111 0.00150 0.043 OSF 2 0.66605 0.01226 0.001 FVAR 2 3 0.59398 0.01308 0.062 FVAR 3 4 1.38318 0.00802 -0.033 FVAR 4 5 0.00610 0.00188 0.041 EXTI Mean shift/esd = 0.021 Maximum = -0.251 for U11 O2W Max. shift = 0.007 A for O2W Max. dU =-0.003 for O2W Least-squares cycle 45 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4307 before cycle 45 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 45 Observed Target Error Sigma Restraint 0.0348 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0630 0.0200 SAME/SADI O501 O502 O601 O602 0.0727 0.0200 SAME/SADI O203 O204 O503 O504 0.0672 0.0200 SAME/SADI O301 O303 O501 O503 -0.0310 0.0100 SIMU U22 C6 C7 -0.0328 0.0100 SIMU U33 C53 C54 0.0377 0.0100 SIMU U33 C64 C65 0.0638 0.0200 SIMU U22 O101 Cl1 0.1028 0.0200 SIMU U33 O103 Cl1 0.0615 0.0200 SIMU U11 O104 Cl1 0.1320 0.0200 SIMU U22 O104 Cl1 -0.0710 0.0200 SIMU U12 O104 Cl1 0.0822 0.0200 SIMU U22 O202 Cl2 0.0984 0.0200 SIMU U11 O203 Cl2 0.0794 0.0200 SIMU U22 O204 Cl2 0.0847 0.0200 SIMU U11 O301 Cl3 0.1019 0.0200 SIMU U22 O302 Cl3 0.1054 0.0200 SIMU U22 O404 Cl4 0.0635 0.0200 SIMU U11 O502 Cl5 0.0694 0.0200 SIMU U22 O502 Cl5 0.0911 0.0200 SIMU U22 O503 Cl5 0.0866 0.0200 SIMU U11 O504 Cl5 0.0769 0.0200 SIMU U22 O601 Cl6 -0.0801 0.0200 SIMU U12 O601 Cl6 0.0786 0.0200 SIMU U22 O602 Cl6 0.0603 0.0200 SIMU U23 O602 Cl6 0.1263 0.0200 SIMU U33 O603 Cl6 -0.0623 0.0200 SIMU U12 O603 Cl6 0.1040 0.0200 SIMU U11 O604 Cl6 0.0634 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 45 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.026 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.606; Restrained GooF = 1.564 for 2674 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 0.26112 0.00150 0.012 OSF 2 0.66618 0.01226 0.011 FVAR 2 3 0.59462 0.01307 0.049 FVAR 3 4 1.38309 0.00802 -0.011 FVAR 4 5 0.00614 0.00189 0.020 EXTI Mean shift/esd = 0.012 Maximum = -0.097 for U11 O2W Max. shift = 0.005 A for C166_d Max. dU =-0.001 for O2W Least-squares cycle 46 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4307 before cycle 46 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 46 Observed Target Error Sigma Restraint 0.0349 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0627 0.0200 SAME/SADI O501 O502 O601 O602 0.0728 0.0200 SAME/SADI O203 O204 O503 O504 0.0671 0.0200 SAME/SADI O301 O303 O501 O503 -0.0309 0.0100 SIMU U22 C6 C7 -0.0328 0.0100 SIMU U33 C53 C54 0.0377 0.0100 SIMU U33 C64 C65 0.0636 0.0200 SIMU U22 O101 Cl1 0.1027 0.0200 SIMU U33 O103 Cl1 0.0616 0.0200 SIMU U11 O104 Cl1 0.1323 0.0200 SIMU U22 O104 Cl1 -0.0712 0.0200 SIMU U12 O104 Cl1 0.0822 0.0200 SIMU U22 O202 Cl2 0.0985 0.0200 SIMU U11 O203 Cl2 0.0795 0.0200 SIMU U22 O204 Cl2 0.0847 0.0200 SIMU U11 O301 Cl3 0.1021 0.0200 SIMU U22 O302 Cl3 0.1055 0.0200 SIMU U22 O404 Cl4 0.0635 0.0200 SIMU U11 O502 Cl5 0.0697 0.0200 SIMU U22 O502 Cl5 0.0912 0.0200 SIMU U22 O503 Cl5 0.0865 0.0200 SIMU U11 O504 Cl5 0.0770 0.0200 SIMU U22 O601 Cl6 -0.0802 0.0200 SIMU U12 O601 Cl6 0.0785 0.0200 SIMU U22 O602 Cl6 0.0602 0.0200 SIMU U23 O602 Cl6 0.1262 0.0200 SIMU U33 O603 Cl6 -0.0623 0.0200 SIMU U12 O603 Cl6 0.1040 0.0200 SIMU U11 O604 Cl6 0.0632 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 46 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.026 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.606; Restrained GooF = 1.564 for 2674 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 0.26112 0.00150 0.000 OSF 2 0.66638 0.01226 0.017 FVAR 2 3 0.59512 0.01307 0.038 FVAR 3 4 1.38301 0.00802 -0.010 FVAR 4 5 0.00615 0.00189 0.008 EXTI Mean shift/esd = 0.010 Maximum = -0.070 for y O601 Max. shift = 0.005 A for C166_d Max. dU =-0.001 for O2W Least-squares cycle 47 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4307 before cycle 47 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 47 Observed Target Error Sigma Restraint 0.0351 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0627 0.0200 SAME/SADI O501 O502 O601 O602 0.0728 0.0200 SAME/SADI O203 O204 O503 O504 0.0671 0.0200 SAME/SADI O301 O303 O501 O503 -0.0309 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0377 0.0100 SIMU U33 C64 C65 0.0634 0.0200 SIMU U22 O101 Cl1 0.1026 0.0200 SIMU U33 O103 Cl1 0.0617 0.0200 SIMU U11 O104 Cl1 0.1323 0.0200 SIMU U22 O104 Cl1 -0.0713 0.0200 SIMU U12 O104 Cl1 0.0822 0.0200 SIMU U22 O202 Cl2 0.0986 0.0200 SIMU U11 O203 Cl2 0.0796 0.0200 SIMU U22 O204 Cl2 0.0846 0.0200 SIMU U11 O301 Cl3 0.1023 0.0200 SIMU U22 O302 Cl3 0.1056 0.0200 SIMU U22 O404 Cl4 0.0635 0.0200 SIMU U11 O502 Cl5 0.0699 0.0200 SIMU U22 O502 Cl5 0.0911 0.0200 SIMU U22 O503 Cl5 0.0863 0.0200 SIMU U11 O504 Cl5 0.0772 0.0200 SIMU U22 O601 Cl6 -0.0803 0.0200 SIMU U12 O601 Cl6 0.0785 0.0200 SIMU U22 O602 Cl6 0.0601 0.0200 SIMU U23 O602 Cl6 0.1262 0.0200 SIMU U33 O603 Cl6 -0.0624 0.0200 SIMU U12 O603 Cl6 0.1041 0.0200 SIMU U11 O604 Cl6 0.0629 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 47 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.026 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.606; Restrained GooF = 1.564 for 2674 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 0.26112 0.00150 -0.005 OSF 2 0.66661 0.01226 0.018 FVAR 2 3 0.59541 0.01307 0.022 FVAR 3 4 1.38297 0.00802 -0.004 FVAR 4 5 0.00616 0.00189 0.002 EXTI Mean shift/esd = 0.009 Maximum = -0.060 for U12 O2W Max. shift = 0.004 A for N142_b Max. dU =-0.001 for O2W Least-squares cycle 48 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4307 before cycle 48 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 48 Observed Target Error Sigma Restraint 0.0352 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0626 0.0200 SAME/SADI O501 O502 O601 O602 0.0727 0.0200 SAME/SADI O203 O204 O503 O504 0.0672 0.0200 SAME/SADI O301 O303 O501 O503 -0.0309 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0377 0.0100 SIMU U33 C64 C65 0.0632 0.0200 SIMU U22 O101 Cl1 0.1025 0.0200 SIMU U33 O103 Cl1 0.0618 0.0200 SIMU U11 O104 Cl1 0.1325 0.0200 SIMU U22 O104 Cl1 -0.0714 0.0200 SIMU U12 O104 Cl1 0.0822 0.0200 SIMU U22 O202 Cl2 0.0987 0.0200 SIMU U11 O203 Cl2 0.0797 0.0200 SIMU U22 O204 Cl2 0.0845 0.0200 SIMU U11 O301 Cl3 0.1024 0.0200 SIMU U22 O302 Cl3 0.1056 0.0200 SIMU U22 O404 Cl4 0.0636 0.0200 SIMU U11 O502 Cl5 0.0701 0.0200 SIMU U22 O502 Cl5 0.0909 0.0200 SIMU U22 O503 Cl5 0.0861 0.0200 SIMU U11 O504 Cl5 0.0774 0.0200 SIMU U22 O601 Cl6 -0.0805 0.0200 SIMU U12 O601 Cl6 0.0784 0.0200 SIMU U22 O602 Cl6 0.0601 0.0200 SIMU U23 O602 Cl6 0.1262 0.0200 SIMU U33 O603 Cl6 -0.0624 0.0200 SIMU U12 O603 Cl6 0.1042 0.0200 SIMU U11 O604 Cl6 0.0627 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 48 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.026 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.606; Restrained GooF = 1.564 for 2674 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 0.26111 0.00150 -0.007 OSF 2 0.66681 0.01225 0.016 FVAR 2 3 0.59571 0.01307 0.023 FVAR 3 4 1.38294 0.00802 -0.005 FVAR 4 5 0.00616 0.00189 0.000 EXTI Mean shift/esd = 0.008 Maximum = -0.051 for U12 O2W Max. shift = 0.004 A for N142_b Max. dU =-0.001 for O2W Least-squares cycle 49 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4307 before cycle 49 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 49 Observed Target Error Sigma Restraint 0.0352 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0625 0.0200 SAME/SADI O501 O502 O601 O602 0.0726 0.0200 SAME/SADI O203 O204 O503 O504 0.0672 0.0200 SAME/SADI O301 O303 O501 O503 -0.0309 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0377 0.0100 SIMU U33 C64 C65 0.0631 0.0200 SIMU U22 O101 Cl1 0.1025 0.0200 SIMU U33 O103 Cl1 0.0618 0.0200 SIMU U11 O104 Cl1 0.1326 0.0200 SIMU U22 O104 Cl1 -0.0715 0.0200 SIMU U12 O104 Cl1 0.0822 0.0200 SIMU U22 O202 Cl2 0.0988 0.0200 SIMU U11 O203 Cl2 0.0799 0.0200 SIMU U22 O204 Cl2 0.0843 0.0200 SIMU U11 O301 Cl3 0.1025 0.0200 SIMU U22 O302 Cl3 0.1056 0.0200 SIMU U22 O404 Cl4 0.0636 0.0200 SIMU U11 O502 Cl5 0.0703 0.0200 SIMU U22 O502 Cl5 0.0908 0.0200 SIMU U22 O503 Cl5 0.0858 0.0200 SIMU U11 O504 Cl5 0.0776 0.0200 SIMU U22 O601 Cl6 -0.0806 0.0200 SIMU U12 O601 Cl6 0.0784 0.0200 SIMU U22 O602 Cl6 0.1261 0.0200 SIMU U33 O603 Cl6 -0.0625 0.0200 SIMU U12 O603 Cl6 0.1042 0.0200 SIMU U11 O604 Cl6 0.0626 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 49 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.026 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.606; Restrained GooF = 1.564 for 2674 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 0.26110 0.00150 -0.006 OSF 2 0.66700 0.01225 0.016 FVAR 2 3 0.59593 0.01307 0.016 FVAR 3 4 1.38292 0.00802 -0.003 FVAR 4 5 0.00616 0.00189 0.000 EXTI Mean shift/esd = 0.007 Maximum = -0.047 for U12 O2W Max. shift = 0.004 A for N142_b Max. dU =-0.001 for O2W Least-squares cycle 50 Maximum vector length = 208 Memory required = 18045 / 1592915 wR2 = 0.4307 before cycle 50 for 12628 data and 1409 / 1409 parameters Disagreeable restraints before cycle 50 Observed Target Error Sigma Restraint 0.0353 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0624 0.0200 SAME/SADI O501 O502 O601 O602 0.0725 0.0200 SAME/SADI O203 O204 O503 O504 0.0672 0.0200 SAME/SADI O301 O303 O501 O503 -0.0308 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0377 0.0100 SIMU U33 C64 C65 0.0630 0.0200 SIMU U22 O101 Cl1 0.1025 0.0200 SIMU U33 O103 Cl1 0.0619 0.0200 SIMU U11 O104 Cl1 0.1327 0.0200 SIMU U22 O104 Cl1 -0.0715 0.0200 SIMU U12 O104 Cl1 0.0821 0.0200 SIMU U22 O202 Cl2 0.0988 0.0200 SIMU U11 O203 Cl2 0.0800 0.0200 SIMU U22 O204 Cl2 0.0842 0.0200 SIMU U11 O301 Cl3 0.1027 0.0200 SIMU U22 O302 Cl3 0.1056 0.0200 SIMU U22 O404 Cl4 0.0636 0.0200 SIMU U11 O502 Cl5 0.0704 0.0200 SIMU U22 O502 Cl5 0.0907 0.0200 SIMU U22 O503 Cl5 0.0856 0.0200 SIMU U11 O504 Cl5 0.0777 0.0200 SIMU U22 O601 Cl6 -0.0808 0.0200 SIMU U12 O601 Cl6 0.0784 0.0200 SIMU U22 O602 Cl6 0.1261 0.0200 SIMU U33 O603 Cl6 -0.0626 0.0200 SIMU U12 O603 Cl6 0.1042 0.0200 SIMU U11 O604 Cl6 0.0624 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 50 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.026 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.606; Restrained GooF = 1.564 for 2674 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 0.26109 0.00150 -0.006 OSF 2 0.66719 0.01225 0.015 FVAR 2 3 0.59614 0.01307 0.016 FVAR 3 4 1.38289 0.00802 -0.003 FVAR 4 5 0.00616 0.00189 -0.001 EXTI Mean shift/esd = 0.007 Maximum = 0.043 for U22 O102 Max. shift = 0.004 A for N142_b Max. dU =-0.001 for O2W Largest correlation matrix elements -0.984 y N142_b / y N44_a -0.949 y C150_b / y N43_a -0.917 x C146_b / x C52_a -0.970 y N142_b / x N142_b -0.945 y C166_d / y C72_c -0.916 y C52_a / x C52_a -0.969 x N142_b / x N44_a -0.943 y C150_b / x C150_b -0.913 y C166_d / x C72_c -0.962 y N44_a / x N44_a -0.942 y N163_d / y C70_c -0.913 x C166_d / y C72_c 0.959 x N142_b / y N44_a -0.933 x N163_d / x C70_c -0.911 x C150_b / x N43_a -0.954 y C146_b / y C52_a -0.921 y C146_b / x C146_b 0.908 y C72_c / x C72_c 0.952 y N142_b / x N44_a -0.919 y O161_d / y O61_c 0.905 y C166_d / x C166_d -0.951 x C166_d / x C72_c -0.918 y N143_b / y C50_a 0.901 z N145_b / z C152_b Idealized hydrogen atom generation before cycle 51 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 0.9426 -0.0913 0.6789 43 0.950 0.000 C1 N1 C2 H2 1.0542 -0.2217 0.7184 43 0.950 0.000 C2 C3 C1 H3 1.0046 -0.2723 0.8307 43 0.950 0.000 C3 C2 C4 H4 0.8685 -0.1807 0.9091 43 0.950 0.000 C4 C3 C5 H7 0.7046 -0.0913 0.9762 43 0.950 0.000 C7 C8 C6 H8 0.5753 0.0348 1.0321 43 0.950 0.000 C8 C9 C7 H9 0.4998 0.1570 0.9692 43 0.950 0.000 C9 C8 C10 H5A 0.3371 0.3703 0.9033 93 0.880 0.000 N5 C12 N4 H5B 0.2772 0.4573 0.8725 93 0.880 0.000 N5 C12 N4 H21 0.7416 0.5321 0.8674 43 0.950 0.001 C21 N21 C22 H22 0.8668 0.5769 0.8982 43 0.950 0.000 C22 C23 C21 H23 1.0098 0.5943 0.8132 43 0.950 0.000 C23 C22 C24 H24 1.0540 0.5346 0.7077 43 0.950 0.000 C24 C23 C25 H27 1.0775 0.4765 0.6040 43 0.950 0.000 C27 C28 C26 H28 1.0773 0.4150 0.5048 43 0.950 0.000 C28 C29 C27 H29 0.9490 0.3494 0.5101 43 0.950 0.000 C29 C28 C30 H34 0.5426 0.1716 0.5010 43 0.950 0.000 C34 C33 C35 H35 0.4021 0.1169 0.5567 43 0.950 0.000 C35 C36 C34 H36 0.3357 0.1171 0.6758 43 0.950 0.000 C36 C35 C37 H37 0.3994 0.1952 0.7355 43 0.950 0.000 C37 N26 C36 H25A 0.7474 0.2713 0.4728 93 0.880 0.000 N25 C32 N24 H25B 0.6695 0.2304 0.4613 93 0.880 0.000 N25 C32 N24 H41 0.5692 -0.0281 0.8042 43 0.950 0.001 C41 N41 C42 H42 0.4581 -0.0764 0.7615 43 0.950 0.001 C42 C43 C41 H43 0.5054 -0.0962 0.6460 43 0.950 0.000 C43 C42 C44 H44 0.6416 -0.0487 0.5714 43 0.950 0.000 C44 C43 C45 H47 0.7843 0.0026 0.5053 43 0.950 0.000 C47_a C48_a C46_a H48 0.9236 0.0679 0.4534 43 0.950 0.000 C48_a C49_a C47_a H49 0.9815 0.1343 0.5212 43 0.950 0.000 C49_a C48_a C50_a H54 1.2033 0.3361 0.7004 43 0.950 0.000 C54 C55 C53 H55 1.2079 0.3838 0.7999 43 0.950 0.001 C55 C56 C54 H56 1.0900 0.3627 0.9046 43 0.950 0.001 C56 C55 C57 H57 0.9727 0.2811 0.9061 43 0.950 0.000 C57 N46 C56 H45A 1.1353 0.2248 0.5879 93 0.880 0.000 N45_a C52_a N44_a H45B 1.1940 0.2706 0.6160 93 0.880 0.001 N45_a C52_a N44_a H147 1.2266 0.2344 0.6292 43 0.950 0.001 C147_b C148_b C146_b H148 1.1895 0.2126 0.5266 43 0.950 0.001 C148_b C149_b C147_b H149 1.0627 0.1392 0.5425 43 0.950 0.000 C149_b C148_b C150_b H14A 0.8508 0.0588 0.5184 93 0.880 0.001 N145_b C152_b N144_b H14B 0.7609 0.0274 0.5146 93 0.880 0.001 N145_b C152_b N144_b H61 0.7330 0.5900 0.6283 43 0.950 0.000 C61 N61 C62 H62 0.6058 0.7170 0.5982 43 0.950 0.000 C62 C63 C61 H63 0.4527 0.7667 0.6802 43 0.950 0.000 C63 C62 C64 H64 0.4212 0.6995 0.7904 43 0.950 0.000 C64 C63 C65 H67 0.4107 0.6139 0.8970 43 0.950 0.000 C67_c C68_c C66_c H68 0.3942 0.4955 0.9842 43 0.950 0.000 C68_c C69_c C67_c H69 0.5297 0.3644 0.9776 43 0.950 0.000 C69_c C68_c C70_c H74 0.9205 -0.0453 0.9871 43 0.950 0.000 C74 C75 C73 H75 1.0714 -0.1503 0.9338 43 0.950 0.000 C75 C76 C74 H76 1.1724 -0.1194 0.8256 43 0.950 0.000 C76 C75 C77 H77 1.1124 0.0195 0.7662 43 0.950 0.000 C77 N66 C76 H65A 0.7096 0.1596 1.0116 93 0.880 0.001 N65_c C72_c N64_c H65B 0.7823 0.0685 1.0260 93 0.880 0.001 N65_c C72_c N64_c H167 0.8090 0.0629 1.0315 43 0.950 0.001 C167_d C168_d C166_d H168 0.6430 0.1692 1.0713 43 0.950 0.000 C168_d C169_d C167_d H169 0.6063 0.3056 1.0079 43 0.950 0.000 C169_d C168_d C170_d H16A 0.4334 0.5026 0.9105 93 0.880 0.001 N165_d C172_d N164_d H16B 0.4061 0.6031 0.8892 93 0.880 0.001 N165_d C172_d N164_d s92 in P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Cr1 0.74822 0.06060 0.74479 1.00000 0.08256 0.03913 0.07013 0.01334 -0.04082 -0.03368 0.05715 0.00227 0.00016 0.00011 0.00010 0.00000 0.00131 0.00088 0.00108 0.00084 0.00094 0.00083 0.00054 Cr2 0.73900 0.43706 0.74652 1.00000 0.05993 0.02963 0.09464 0.00216 -0.02497 -0.02067 0.05938 0.00260 0.00015 0.00011 0.00011 0.00000 0.00111 0.00082 0.00134 0.00090 0.00094 0.00073 0.00055 Zn1 0.91450 0.19414 0.79819 1.00000 0.06201 0.04306 0.05154 0.00872 -0.01938 -0.02842 0.04941 0.00162 0.00010 0.00008 0.00006 0.00000 0.00082 0.00068 0.00069 0.00058 0.00056 0.00056 0.00042 Zn2 0.57691 0.30001 0.69730 1.00000 0.05926 0.05178 0.05862 0.00211 -0.01820 -0.02221 0.05521 0.00179 0.00010 0.00009 0.00007 0.00000 0.00084 0.00076 0.00076 0.00066 0.00060 0.00061 0.00044 C1 0.92622 -0.10996 0.72644 1.00000 0.14008 0.03934 0.11562 0.00204 -0.07103 -0.02770 0.09007 0.01688 0.00096 0.00068 0.00060 0.00000 0.00736 0.00475 0.00601 0.00465 0.00532 0.00448 0.00290 H1 0.94256 -0.09125 0.67892 1.00000 0.10809 0.00000 0.00000 C2 0.99223 -0.18890 0.74950 1.00000 0.15038 0.05575 0.11755 0.00359 -0.08062 -0.02684 0.09905 0.01828 0.00107 0.00074 0.00065 0.00000 0.00769 0.00533 0.00626 0.00533 0.00597 0.00497 0.00315 H2 1.05422 -0.22169 0.71843 1.00000 0.11886 0.00000 0.00000 C3 0.96559 -0.21594 0.81533 1.00000 0.15496 0.05717 0.11980 0.01405 -0.08933 -0.04596 0.09670 0.01751 0.00108 0.00077 0.00063 0.00000 0.00785 0.00552 0.00668 0.00507 0.00617 0.00494 0.00305 H3 1.00463 -0.27226 0.83072 1.00000 0.11604 0.00000 0.00000 C4 0.88321 -0.16429 0.86118 1.00000 0.14629 0.06228 0.10903 0.02290 -0.08518 -0.05230 0.09157 0.01721 0.00103 0.00071 0.00062 0.00000 0.00742 0.00533 0.00610 0.00470 0.00538 0.00468 0.00283 H4 0.86851 -0.18067 0.90910 1.00000 0.10989 0.00000 0.00000 C5 0.82088 -0.08696 0.83647 1.00000 0.13036 0.05029 0.10168 0.02787 -0.07324 -0.06193 0.07914 0.01404 0.00085 0.00059 0.00051 0.00000 0.00592 0.00410 0.00480 0.00387 0.00433 0.00363 0.00223 C6 0.73092 -0.02504 0.88005 1.00000 0.11927 0.06699 0.08518 0.02825 -0.06661 -0.06422 0.07585 0.01324 0.00080 0.00060 0.00046 0.00000 0.00553 0.00445 0.00422 0.00374 0.00396 0.00368 0.00210 C7 0.68296 -0.03636 0.95086 1.00000 0.12953 0.09780 0.08163 0.03369 -0.06742 -0.06018 0.09143 0.01695 0.00097 0.00082 0.00050 0.00000 0.00698 0.00614 0.00489 0.00478 0.00472 0.00502 0.00276 H7 0.70461 -0.09130 0.97617 1.00000 0.10971 0.00000 0.00000 C8 0.60097 0.03721 0.98323 1.00000 0.13690 0.10997 0.07729 0.02183 -0.06155 -0.06219 0.09692 0.01765 0.00105 0.00082 0.00053 0.00000 0.00738 0.00684 0.00523 0.00479 0.00491 0.00556 0.00297 H8 0.57532 0.03478 1.03205 1.00000 0.11631 0.00000 0.00000 C9 0.55817 0.11053 0.94705 1.00000 0.12197 0.09207 0.06918 0.01970 -0.03635 -0.05906 0.08793 0.01822 0.00102 0.00086 0.00053 0.00000 0.00704 0.00602 0.00458 0.00485 0.00482 0.00530 0.00294 H9 0.49984 0.15699 0.96919 1.00000 0.10551 0.00000 0.00000 C10 0.60364 0.11546 0.87475 1.00000 0.09497 0.06978 0.05932 0.01003 -0.03237 -0.05674 0.06564 0.01415 0.00084 0.00064 0.00046 0.00000 0.00523 0.00452 0.00378 0.00368 0.00375 0.00368 0.00207 C11 0.57797 0.18706 0.82571 1.00000 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0.00531 0.00347 H68_c 0.39421 0.49545 0.98416 0.59614 0.09470 0.01307 0.00000 C69_c 0.53259 0.40997 0.94131 0.59614 0.07056 0.06593 0.09004 -0.02890 -0.01721 -0.02738 0.07224 0.02404 0.00115 0.00096 0.00075 0.01307 0.00566 0.00552 0.00568 0.00504 0.00474 0.00476 0.00315 H69_c 0.52971 0.36442 0.97764 0.59614 0.08669 0.01307 0.00000 C70_c 0.61997 0.39888 0.88177 0.59614 0.06399 0.05405 0.08255 -0.02440 -0.01873 -0.02791 0.06243 0.11074 0.00298 0.00260 0.00169 0.01307 0.00419 0.00404 0.00422 0.00368 0.00367 0.00355 0.00257 C71_c 0.70792 0.32236 0.86330 0.59614 0.06269 0.05119 0.06415 -0.01672 -0.01951 -0.03243 0.05358 0.03277 0.00126 0.00098 0.00075 0.01307 0.00387 0.00398 0.00391 0.00347 0.00340 0.00340 0.00272 C72_c 0.83175 0.12141 0.93472 0.59614 0.08183 0.06506 0.05709 0.01544 -0.02984 -0.04811 0.06106 0.11325 0.00335 0.00257 0.00153 0.01307 0.00492 0.00435 0.00411 0.00390 0.00375 0.00369 0.00253 C73 0.92763 0.04886 0.90722 1.00000 0.08551 0.05784 0.06455 0.01668 -0.04262 -0.04583 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0.00178 0.00090 0.01307 0.00919 0.00793 0.00666 0.00640 0.00642 0.00733 0.00570 H65A_c 0.70957 0.15956 1.01156 0.59614 0.10002 0.01307 0.00000 H65B_c 0.78228 0.06849 1.02600 0.59614 0.10002 0.01307 0.00000 N66 0.98520 0.06616 0.84093 1.00000 0.07789 0.04780 0.07208 0.01438 -0.03836 -0.03387 0.05988 0.01127 0.00061 0.00048 0.00039 0.00000 0.00451 0.00349 0.00398 0.00320 0.00319 0.00286 0.00173 O61_c 0.77652 0.32559 0.80320 0.59614 0.05483 0.04004 0.05574 -0.00513 -0.01345 -0.02835 0.04691 0.05360 0.00156 0.00140 0.00090 0.01307 0.00402 0.00377 0.00415 0.00363 0.00348 0.00328 0.00292 C166_d 0.83789 0.11846 0.93185 0.40386 0.08194 0.06475 0.05765 0.01433 -0.03027 -0.04662 0.06133 0.16631 0.00533 0.00385 0.00203 0.01307 0.00513 0.00458 0.00435 0.00419 0.00409 0.00400 0.00298 C167_d 0.78325 0.11145 1.00201 0.40386 0.08435 0.07709 0.06230 0.01403 -0.03425 -0.04577 0.06779 0.08863 0.00303 0.00249 0.00139 0.01307 0.00666 0.00610 0.00530 0.00533 0.00535 0.00540 0.00395 H167_d 0.80899 0.06294 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0.11315 -0.02888 -0.02942 -0.02106 0.07299 0.06757 0.00227 0.00164 0.00176 0.01307 0.00481 0.00449 0.00512 0.00429 0.00439 0.00420 0.00332 N162_d 0.80231 0.19142 0.89231 0.40386 0.07671 0.05836 0.05564 0.00509 -0.02181 -0.04194 0.05828 0.08134 0.00298 0.00182 0.00130 0.01307 0.00486 0.00439 0.00429 0.00387 0.00403 0.00376 0.00295 N163_d 0.61832 0.39928 0.88089 0.40386 0.06348 0.05327 0.08229 -0.02419 -0.01875 -0.02774 0.06190 0.13123 0.00329 0.00343 0.00202 0.01307 0.00430 0.00424 0.00433 0.00386 0.00390 0.00377 0.00279 N164_d 0.61197 0.45802 0.82465 0.40386 0.06629 0.04848 0.09711 -0.02113 -0.02274 -0.02245 0.06738 0.07333 0.00238 0.00211 0.00136 0.01307 0.00428 0.00448 0.00452 0.00380 0.00411 0.00380 0.00303 N165_d 0.44997 0.54867 0.88410 0.40386 0.06961 0.05832 0.11741 -0.04606 -0.03218 -0.02064 0.07530 0.06025 0.00222 0.00203 0.00162 0.01307 0.00793 0.00836 0.00852 0.00764 0.00695 0.00726 0.00610 H16A_d 0.43337 0.50262 0.91054 0.40386 0.09036 0.01307 0.00000 H16B_d 0.40611 0.60306 0.88921 0.40386 0.09036 0.01307 0.00000 O161_d 0.78138 0.32899 0.80832 0.40386 0.05791 0.04146 0.05784 -0.00351 -0.01288 -0.02826 0.04979 0.08595 0.00240 0.00228 0.00142 0.01307 0.00457 0.00438 0.00463 0.00431 0.00405 0.00392 0.00341 O101 0.58007 0.59353 0.48541 1.00000 0.08939 0.14525 0.15202 0.04353 -0.03776 -0.05925 0.12749 0.01524 0.00053 0.00072 0.00054 0.00000 0.00524 0.00850 0.00800 0.00706 0.00529 0.00559 0.00348 O102 0.73651 0.50865 0.49421 1.00000 0.13922 0.11540 0.17769 0.08228 -0.05750 -0.01599 0.15581 0.01895 0.00083 0.00063 0.00058 0.00000 0.00806 0.00668 0.00895 0.00711 0.00744 0.00663 0.00463 O103 0.70787 0.65490 0.47927 1.00000 0.12786 0.11120 0.22725 0.02283 -0.04542 -0.07125 0.15125 0.01263 0.00089 0.00064 0.00066 0.00000 0.00818 0.00670 0.01070 0.00734 0.00821 0.00656 0.00410 O104 0.72252 0.57489 0.38995 1.00000 0.14382 0.21507 0.13074 0.06967 -0.03651 -0.12390 0.15498 0.01597 0.00103 0.00099 0.00040 0.00000 0.00941 0.01179 0.00595 0.00729 0.00630 0.00903 0.00428 Cl1 0.68796 0.58140 0.45901 1.00000 0.08184 0.08228 0.12484 0.05923 -0.04923 -0.05226 0.09167 0.00522 0.00026 0.00022 0.00020 0.00000 0.00208 0.00210 0.00261 0.00202 0.00193 0.00173 0.00111 O201 0.24124 0.11906 0.80632 1.00000 0.11245 0.12604 0.09269 0.04913 -0.04299 -0.04050 0.11147 0.01348 0.00074 0.00068 0.00038 0.00000 0.00693 0.00724 0.00515 0.00537 0.00467 0.00573 0.00301 O202 0.34627 0.12766 0.86642 1.00000 0.14462 0.16447 0.14183 0.02248 -0.05840 -0.09244 0.13773 0.01213 0.00080 0.00079 0.00058 0.00000 0.00798 0.00866 0.00819 0.00749 0.00633 0.00743 0.00361 O203 0.31226 -0.00175 0.87030 1.00000 0.18999 0.09425 0.14783 0.04000 -0.08194 -0.02661 0.14417 0.01672 0.00097 0.00051 0.00059 0.00000 0.01062 0.00550 0.00854 0.00605 0.00729 0.00592 0.00395 O204 0.18284 0.11426 0.92304 1.00000 0.14005 0.16263 0.10310 0.08717 0.01217 -0.01871 0.16274 0.02362 0.00085 0.00086 0.00051 0.00000 0.00820 0.00935 0.00609 0.00687 0.00633 0.00736 0.00566 Cl2 0.26816 0.09211 0.86921 1.00000 0.09115 0.08244 0.09646 0.04535 -0.02961 -0.04199 0.09065 0.00554 0.00028 0.00023 0.00018 0.00000 0.00240 0.00213 0.00224 0.00188 0.00181 0.00182 0.00107 O301 0.32291 -0.16119 0.62190 1.00000 0.16881 0.09923 0.14485 -0.02911 -0.07787 0.02668 0.14258 0.01625 0.00097 0.00053 0.00062 0.00000 0.00975 0.00583 0.00890 0.00603 0.00771 0.00652 0.00431 O302 0.29162 -0.04225 0.68619 1.00000 0.09679 0.18918 0.10189 -0.06000 -0.01868 -0.06431 0.12018 0.00956 0.00071 0.00077 0.00042 0.00000 0.00629 0.00938 0.00556 0.00643 0.00509 0.00650 0.00339 O303 0.32544 -0.02369 0.57181 1.00000 0.14012 0.14105 0.09947 -0.05013 0.00972 -0.06777 0.12602 0.01393 0.00085 0.00067 0.00041 0.00000 0.00807 0.00757 0.00562 0.00569 0.00586 0.00689 0.00356 O304 0.17089 -0.04674 0.63672 1.00000 0.07842 0.14008 0.10411 0.00731 -0.03923 -0.01981 0.10851 0.01315 0.00054 0.00069 0.00047 0.00000 0.00482 0.00783 0.00615 0.00587 0.00452 0.00499 0.00293 Cl3 0.27401 -0.06873 0.63180 1.00000 0.08474 0.08637 0.09797 -0.03357 -0.03768 -0.02174 0.08431 0.00393 0.00026 0.00023 0.00018 0.00000 0.00214 0.00220 0.00222 0.00187 0.00179 0.00171 0.00098 O401 -0.05018 0.30060 1.03197 1.00000 0.13935 0.08300 0.09387 0.00877 0.00984 0.02351 0.13052 0.01751 0.00068 0.00060 0.00046 0.00000 0.00717 0.00591 0.00637 0.00494 0.00539 0.00555 0.00414 O402 -0.13321 0.42363 1.09738 1.00000 0.15567 0.12860 0.14927 -0.05669 -0.02448 -0.03503 0.14496 0.01178 0.00093 0.00075 0.00061 0.00000 0.01000 0.00864 0.00914 0.00738 0.00731 0.00700 0.00420 O403 -0.20922 0.31687 1.11154 1.00000 0.13207 0.12170 0.08798 -0.01044 0.01511 -0.02083 0.12827 0.01644 0.00081 0.00066 0.00047 0.00000 0.00816 0.00768 0.00604 0.00550 0.00580 0.00591 0.00390 O404 -0.19102 0.40621 1.01096 1.00000 0.12920 0.18105 0.09814 0.02981 -0.03671 -0.01391 0.14635 0.01780 0.00081 0.00083 0.00046 0.00000 0.00816 0.01012 0.00641 0.00631 0.00550 0.00717 0.00422 Cl4 -0.14507 0.36238 1.06110 1.00000 0.11330 0.07541 0.09487 -0.00853 -0.03363 0.00884 0.10164 0.00616 0.00031 0.00025 0.00020 0.00000 0.00282 0.00230 0.00244 0.00191 0.00206 0.00195 0.00121 O501 0.82903 0.79428 0.54910 1.00000 0.13545 0.10791 0.23568 -0.00762 -0.08590 0.00185 0.16055 0.01682 0.00099 0.00077 0.00059 0.00000 0.00899 0.00771 0.00989 0.00786 0.00790 0.00723 0.00445 O502 0.96119 0.77668 0.59164 1.00000 0.14238 0.13785 0.16650 -0.01797 -0.04241 -0.07417 0.13996 0.01351 0.00075 0.00084 0.00065 0.00000 0.00771 0.00893 0.00977 0.00838 0.00668 0.00720 0.00403 O503 0.80399 0.79335 0.66618 1.00000 0.13821 0.15783 0.22087 -0.05275 -0.02404 -0.03586 0.17567 0.01887 0.00098 0.00096 0.00060 0.00000 0.00920 0.01034 0.00954 0.00934 0.00785 0.00856 0.00530 O504 0.88918 0.66291 0.60592 1.00000 0.16423 0.07579 0.21724 0.02049 -0.03066 -0.03844 0.16023 0.01970 0.00113 0.00052 0.00078 0.00000 0.01099 0.00541 0.01186 0.00670 0.00962 0.00634 0.00521 Cl5 0.86990 0.75310 0.60547 1.00000 0.07877 0.06728 0.19537 -0.03167 -0.04151 -0.01557 0.11175 0.00607 0.00032 0.00026 0.00030 0.00000 0.00246 0.00224 0.00465 0.00288 0.00254 0.00182 0.00156 O601 0.60588 -0.16849 0.89970 1.00000 0.20425 0.15586 0.12200 -0.01048 -0.02997 -0.08928 0.15519 0.01463 0.00123 0.00077 0.00067 0.00000 0.01178 0.00838 0.00842 0.00765 0.00866 0.00913 0.00476 O602 0.61873 -0.31696 0.93495 1.00000 0.23856 0.15636 0.14092 0.06132 -0.03163 0.03339 0.21304 0.02655 0.00123 0.00084 0.00060 0.00000 0.01267 0.00879 0.00812 0.00800 0.00918 0.01006 0.00704 O603 0.48250 -0.23374 0.90395 1.00000 0.20269 0.13675 0.22917 0.05287 -0.08588 -0.07096 0.18502 0.02018 0.00080 0.00093 0.00083 0.00000 0.00814 0.00976 0.01221 0.00923 0.00871 0.00835 0.00511 O604 0.63936 -0.27376 0.82236 1.00000 0.28452 0.14023 0.12373 -0.00417 -0.07120 -0.01706 0.19027 0.02121 0.00126 0.00093 0.00047 0.00000 0.01346 0.00991 0.00655 0.00715 0.00841 0.01096 0.00597 Cl6 0.59142 -0.24974 0.88803 1.00000 0.18025 0.07798 0.10314 0.00143 -0.06971 -0.00831 0.12077 0.00722 0.00048 0.00029 0.00023 0.00000 0.00486 0.00256 0.00274 0.00233 0.00310 0.00299 0.00173 O1W 0.84596 0.33826 0.39694 1.00000 0.13246 0.11988 0.12614 0.01030 -0.00217 -0.01322 0.14182 0.02155 0.00097 0.00081 0.00062 0.00000 0.00958 0.00878 0.00871 0.00725 0.00708 0.00734 0.00448 O2W 0.27347 0.28387 0.96771 1.00000 0.29767 0.38432 0.31173 -0.15481 -0.15862 0.13637 0.35465 0.04259 0.00211 0.00217 0.00150 0.00000 0.02915 0.03617 0.02997 0.02909 0.02455 0.02762 0.01979 Final Structure Factor Calculation for s92 in P-1 Total number of l.s. parameters = 1409 Maximum vector length = 511 Memory required = 16636 / 26061 wR2 = 0.4307 before cycle 51 for 12628 data and 0 / 1409 parameters Disagreeable restraints before cycle 51 Observed Target Error Sigma Restraint 0.0353 0.0100 SAME/SADI O401 Cl4 O501 Cl5 0.0622 0.0200 SAME/SADI O501 O502 O601 O602 0.0724 0.0200 SAME/SADI O203 O204 O503 O504 0.0673 0.0200 SAME/SADI O301 O303 O501 O503 -0.0308 0.0100 SIMU U22 C6 C7 -0.0327 0.0100 SIMU U33 C53 C54 0.0377 0.0100 SIMU U33 C64 C65 0.0630 0.0200 SIMU U22 O101 Cl1 0.1024 0.0200 SIMU U33 O103 Cl1 0.0620 0.0200 SIMU U11 O104 Cl1 0.1328 0.0200 SIMU U22 O104 Cl1 -0.0716 0.0200 SIMU U12 O104 Cl1 0.0820 0.0200 SIMU U22 O202 Cl2 0.0988 0.0200 SIMU U11 O203 Cl2 0.0802 0.0200 SIMU U22 O204 Cl2 0.0841 0.0200 SIMU U11 O301 Cl3 0.1028 0.0200 SIMU U22 O302 Cl3 0.1056 0.0200 SIMU U22 O404 Cl4 0.0636 0.0200 SIMU U11 O502 Cl5 0.0706 0.0200 SIMU U22 O502 Cl5 0.0906 0.0200 SIMU U22 O503 Cl5 0.0855 0.0200 SIMU U11 O504 Cl5 0.0779 0.0200 SIMU U22 O601 Cl6 -0.0810 0.0200 SIMU U12 O601 Cl6 0.0784 0.0200 SIMU U22 O602 Cl6 0.1260 0.0200 SIMU U33 O603 Cl6 -0.0627 0.0200 SIMU U12 O603 Cl6 0.1043 0.0200 SIMU U11 O604 Cl6 0.0623 0.0200 SIMU U22 O604 Cl6 Summary of restraints applied in cycle 51 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 4. 6. 798. 0. 0. 0. 546. 1320. 0. 0. rms sigma 0.000 0.020 0.040 0.017 0.000 0.000 0.000 0.010 0.013 0.000 0.000 rms deviation 0.000 0.026 0.038 0.015 0.000 0.000 0.000 0.006 0.017 0.000 0.000 GooF = S = 1.606; Restrained GooF = 1.564 for 2674 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 = 0.1425 for 7987 Fo > 4sig(Fo) and 0.1890 for all 12628 data wR2 = 0.4307, GooF = S = 1.606, Restrained GooF = 1.564 for all data Occupancy sum of asymmetric unit = 132.00 for non-hydrogen and 48.00 for hydrogen atoms Principal mean square atomic displacements U 0.0959 0.0487 0.0269 Cr1 0.0958 0.0583 0.0240 Cr2 0.0678 0.0506 0.0299 Zn1 0.0634 0.0570 0.0453 Zn2 0.1573 0.0775 0.0354 C1 0.1709 0.0719 0.0543 C2 0.1799 0.0651 0.0451 C3 0.1722 0.0564 0.0461 C4 0.1587 0.0579 0.0208 C5 0.1493 0.0484 0.0299 C6 0.1579 0.0712 0.0452 C7 0.1571 0.0821 0.0515 C8 0.1349 0.0748 0.0540 C9 0.1121 0.0530 0.0318 C10 0.0967 0.0494 0.0340 C11 0.0968 0.0631 0.0351 C12 0.0967 0.0620 0.0416 C13 0.1096 0.0689 0.0577 C14 0.1209 0.0858 0.0687 C15 0.1234 0.0737 0.0528 C16 0.1120 0.0654 0.0507 C17 0.1497 0.0569 0.0282 N1 0.1264 0.0521 0.0289 N2 0.0968 0.0545 0.0411 N3 0.0821 0.0556 0.0453 N4 0.1309 0.0746 0.0429 N5 0.0906 0.0559 0.0490 N6 0.0801 0.0457 0.0325 O1 0.1542 0.0800 0.0401 C21 0.1638 0.0896 0.0487 C22 0.1608 0.0873 0.0339 C23 0.1535 0.0733 0.0317 C24 0.1349 0.0584 0.0278 C25 0.1284 0.0518 0.0243 C26 0.1469 0.0549 0.0339 C27 0.1490 0.0599 0.0436 C28 0.1247 0.0583 0.0398 C29 0.0982 0.0469 0.0352 C30 0.0809 0.0532 0.0331 C31 0.0688 0.0589 0.0332 C32 0.0675 0.0508 0.0337 C33 0.0745 0.0617 0.0461 C34 0.0834 0.0634 0.0496 C35 0.0781 0.0674 0.0480 C36 0.0787 0.0572 0.0340 C37 0.1381 0.0747 0.0253 N21 0.1086 0.0565 0.0221 N22 0.0759 0.0557 0.0307 N23 0.0690 0.0567 0.0277 N24 0.0805 0.0617 0.0496 N25 0.0694 0.0514 0.0348 N26 0.0719 0.0507 0.0319 O21 0.1081 0.0832 0.0285 C41 0.1198 0.0852 0.0368 C42 0.1213 0.0791 0.0351 C43 0.1107 0.0562 0.0399 C44 0.0955 0.0578 0.0323 C45 0.0875 0.0562 0.0327 C46_a 0.0970 0.0590 0.0326 C47_a 0.0996 0.0680 0.0405 C48_a 0.0865 0.0673 0.0415 C49_a 0.0772 0.0555 0.0372 C50_a 0.0665 0.0546 0.0357 C51_a 0.0791 0.0562 0.0282 C52_a 0.0882 0.0510 0.0307 C53 0.1162 0.0644 0.0397 C54 0.1273 0.0845 0.0446 C55 0.1202 0.0942 0.0452 C56 0.0959 0.0823 0.0368 C57 0.0947 0.0618 0.0300 N41 0.0792 0.0537 0.0282 N42_a 0.0663 0.0575 0.0327 N43_a 0.0636 0.0557 0.0342 N44_a 0.0902 0.0496 0.0339 N45_a 0.0805 0.0564 0.0301 N46 0.0676 0.0518 0.0304 O41_a 0.0776 0.0558 0.0296 C146_b 0.0811 0.0554 0.0277 C147_b 0.0746 0.0645 0.0319 C148_b 0.0677 0.0622 0.0305 C149_b 0.0655 0.0595 0.0331 C150_b 0.0672 0.0532 0.0362 C151_b 0.0878 0.0551 0.0331 C152_b 0.0642 0.0563 0.0338 N142_b 0.0769 0.0537 0.0372 N143_b 0.0822 0.0515 0.0326 N144_b 0.0936 0.0662 0.0303 N145_b 0.0649 0.0510 0.0341 O141_b 0.1593 0.0878 0.0391 C61 0.1764 0.0877 0.0455 C62 0.1829 0.0813 0.0480 C63 0.1738 0.0817 0.0442 C64 0.1366 0.0709 0.0337 C65 0.1189 0.0687 0.0296 C66_c 0.1307 0.0717 0.0230 C67_c 0.1287 0.0755 0.0325 C68_c 0.1068 0.0705 0.0394 C69_c 0.0942 0.0661 0.0269 C70_c 0.0766 0.0645 0.0196 C71_c 0.0997 0.0496 0.0339 C72_c 0.1051 0.0446 0.0309 C73 0.1275 0.0504 0.0414 C74 0.1449 0.0585 0.0434 C75 0.1317 0.0725 0.0473 C76 0.1031 0.0693 0.0463 C77 0.1429 0.0774 0.0287 N61 0.1022 0.0658 0.0343 N62_c 0.0821 0.0605 0.0306 N63_c 0.0880 0.0514 0.0311 N64_c 0.1166 0.0845 0.0489 N65_c 0.0943 0.0510 0.0343 N66 0.0634 0.0547 0.0227 O61_c 0.0985 0.0497 0.0358 C166_d 0.1042 0.0514 0.0477 C167_d 0.1000 0.0707 0.0592 C168_d 0.0851 0.0676 0.0492 C169_d 0.0815 0.0626 0.0320 C170_d 0.0774 0.0636 0.0297 C171_d 0.1200 0.0706 0.0283 C172_d 0.0874 0.0538 0.0336 N162_d 0.0937 0.0657 0.0263 N163_d 0.1022 0.0670 0.0330 N164_d 0.1364 0.0694 0.0201 N165_d 0.0660 0.0567 0.0267 O161_d 0.2055 0.1091 0.0679 O101 0.2697 0.1482 0.0495 O102 0.2419 0.1457 0.0662 O103 0.2709 0.1406 0.0534 O104 0.1758 0.0662 0.0330 Cl1 0.1721 0.1088 0.0535 O201 0.2039 0.1261 0.0833 O202 0.2018 0.1668 0.0639 O203 0.3241 0.1302 0.0339 O204 0.1445 0.0892 0.0383 Cl2 0.2369 0.1161 0.0747 O301 0.2145 0.0915 0.0546 O302 0.2068 0.1017 0.0695 O303 0.1535 0.1049 0.0672 O304 0.1223 0.0836 0.0470 Cl3 0.2498 0.0803 0.0614 O401 may be split into -0.0461 0.3074 1.0380 and -0.0543 0.2938 1.0259 0.1917 0.1583 0.0849 O402 0.1950 0.1214 0.0685 O403 0.2331 0.1254 0.0806 O404 0.1497 0.0934 0.0618 Cl4 0.2391 0.1580 0.0846 O501 0.1770 0.1596 0.0832 O502 0.2483 0.1497 0.1290 O503 0.2518 0.1602 0.0686 O504 0.1993 0.0755 0.0604 Cl5 0.2249 0.1218 0.1188 O601 0.4021 0.1661 0.0709 O602 0.2657 0.1836 0.1058 O603 0.3172 0.1399 0.1137 O604 0.1997 0.0942 0.0684 Cl6 0.2151 0.1085 0.1019 O1W 0.6839 0.2243 0.1557 O2W may be split into 0.2807 0.3032 0.9645 and 0.2662 0.2645 0.9709 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.006 0.011 0.017 0.023 0.030 0.041 0.054 0.076 0.117 1.000 Number in group 1376. 1171. 1328. 1294. 1141. 1371. 1175. 1281. 1220. 1271. GooF 1.517 1.582 1.693 1.809 1.807 1.706 1.607 1.496 1.487 1.290 K 15.239 3.653 2.061 1.564 1.293 1.172 1.095 1.045 0.990 1.097 Resolution(A) 0.77 0.80 0.84 0.88 0.94 1.01 1.09 1.21 1.39 1.73 inf Number in group 1266. 1288. 1248. 1275. 1250. 1251. 1280. 1254. 1258. 1258. GooF 0.914 1.037 1.112 1.145 1.240 1.399 1.649 1.972 2.206 2.532 K 1.008 1.245 1.131 1.085 1.048 1.038 1.038 1.021 1.024 1.140 R1 0.437 0.380 0.315 0.237 0.186 0.166 0.152 0.140 0.131 0.144 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) -1 -6 1 1559.60 69.98 7.34 0.026 2.50 3 4 3 436.03 21.88 7.30 0.014 3.32 1 7 2 901.62 55.97 7.28 0.023 2.18 -2 -9 1 435.80 1.10 6.90 0.003 1.69 0 4 7 408.27 22.34 6.72 0.014 2.28 -2 8 7 690.06 50.30 6.15 0.022 1.41 -2 2 9 184.73 10.53 6.07 0.010 1.82 4 -6 3 462.19 38.02 5.93 0.019 1.73 -6 0 6 281.53 10.15 5.88 0.010 1.59 -3 -5 3 191.88 26.95 5.66 0.016 2.40 6 9 12 261.00 5.97 5.64 0.007 1.29 -1 0 4 186.65 21.33 5.47 0.014 4.17 -3 0 3 742.28 102.73 5.42 0.031 3.18 -4 0 2 444.51 14.55 5.24 0.012 2.83 4 -1 10 361.98 64.26 5.20 0.025 1.86 -2 0 3 81.59 12.07 5.20 0.011 4.03 -6 -7 2 188.37 20.14 5.12 0.014 1.67 -6 5 6 350.59 4.96 5.11 0.007 1.31 -4 6 1 171.86 24.98 5.08 0.015 1.71 3 5 2 369.43 71.02 5.06 0.026 2.92 -3 6 2 116.26 0.27 5.00 0.002 1.85 1 11 3 238.83 19.00 4.99 0.013 1.37 1 4 10 214.10 11.68 4.94 0.010 1.84 -2 8 5 144.20 2.89 4.90 0.005 1.51 -2 -5 10 264.98 50.57 4.81 0.022 1.51 0 -5 6 284.16 64.43 4.76 0.025 2.13 8 13 1 842.83 43.56 4.76 0.020 1.10 -2 8 3 116.33 0.27 4.74 0.002 1.60 -3 0 4 167.60 38.52 4.72 0.019 2.84 -2 -2 8 216.21 31.91 4.69 0.017 2.03 -5 -4 8 119.77 14.01 4.68 0.011 1.51 0 -1 4 468.15 20.16 4.65 0.014 4.54 -3 8 8 1147.38 34.37 4.65 0.018 1.27 -2 -8 4 1307.00 110.80 4.65 0.032 1.71 4 4 15 167.96 0.93 4.61 0.003 1.34 6 6 12 158.30 14.10 4.57 0.012 1.47 -1 -7 11 280.07 52.10 4.53 0.022 1.31 -3 4 8 257.12 55.97 4.52 0.023 1.63 4 -3 10 331.00 73.69 4.51 0.026 1.67 -5 5 7 249.55 42.31 4.51 0.020 1.37 3 8 9 438.29 110.91 4.49 0.032 1.58 2 8 1 98.91 11.17 4.46 0.010 1.95 4 7 3 2185.21 573.37 4.45 0.073 2.11 -5 2 10 186.67 0.10 4.45 0.001 1.32 7 -8 4 187.80 16.36 4.44 0.012 1.16 9 9 3 160.51 13.69 4.40 0.011 1.32 -5 6 4 429.46 16.11 4.36 0.012 1.44 6 7 1 2365.57 427.95 4.32 0.063 1.82 9 9 6 1600.31 149.01 4.30 0.037 1.32 -6 2 9 143.39 3.68 4.30 0.006 1.29 Bond lengths and angles Cr1 - Distance Angles N144_b 1.8717 (0.0263) N2 1.9648 (0.0082) 172.55 (1.07) O1 2.0081 (0.0063) 106.33 (1.53) 78.78 (0.28) O41_a 2.0037 (0.0102) 80.68 (0.67) 104.66 (0.40) 93.61 (0.53) N42_a 2.0004 (0.0125) 4.58 (1.75) 176.83 (0.45) 102.52 (0.72) 78.21 (0.40) O141_b 2.0400 (0.0202) 82.29 (0.73) 103.59 (0.61) 87.26 (1.10) 6.35 (1.52) 79.41 (0.66) N41 2.0842 (0.0077) 75.44 (0.64) 99.15 (0.34) 92.79 (0.32) 156.12 (0.39) 77.94 (0.36) 156.81 (0.67) N1 2.0778 (0.0082) 95.94 (1.53) 79.03 (0.33) 157.74 (0.29) 90.23 (0.59) 99.73 (0.75) 96.18 (1.18) 92.50 (0.36) Cr1 - N144_b N2 O1 O41_a N42_a O141_b N41 Cr2 - Distance Angles N164_d 1.9693 (0.0236) O61_c 1.9673 (0.0112) 80.86 (0.64) N62_c 1.9629 (0.0144) 4.57 (2.42) 79.96 (0.46) N22 1.9870 (0.0083) 175.55 (0.62) 103.46 (0.43) 175.18 (0.87) O21 2.0100 (0.0059) 100.75 (1.54) 89.21 (1.09) 105.18 (1.06) 78.43 (0.28) O161_d 2.0054 (0.0174) 80.57 (0.67) 4.61 (2.82) 79.31 (0.59) 103.83 (0.54) 93.79 (1.72) N21 2.0719 (0.0084) 102.33 (1.55) 93.15 (1.15) 97.87 (1.07) 78.67 (0.33) 156.89 (0.31) 88.72 (1.77) N61 2.1276 (0.0085) 76.49 (0.59) 157.19 (0.50) 77.67 (0.40) 99.14 (0.36) 92.33 (0.34) 156.97 (0.52) 94.27 (0.39) Cr2 - N164_d O61_c N62_c N22 O21 O161_d N21 Zn1 - Distance Angles N64_c 1.9732 (0.0140) N44_a 2.0057 (0.0132) 173.97 (1.69) N142_b 2.0385 (0.0250) 172.62 (2.56) 1.60 (1.05) N162_d 2.0810 (0.0210) 3.30 (2.22) 170.67 (1.89) 169.32 (2.86) N66 2.1320 (0.0072) 78.21 (0.36) 105.78 (2.00) 105.90 (3.90) 80.27 (0.51) N46 2.1341 (0.0070) 107.07 (1.13) 77.09 (0.34) 78.66 (0.56) 109.46 (1.63) 98.17 (0.32) O141_b 2.2826 (0.0210) 102.20 (1.21) 73.25 (0.56) 71.66 (0.66) 99.56 (1.70) 93.72 (1.03) 150.06 (0.51) O161_d 2.3319 (0.0185) 72.21 (0.53) 103.80 (2.03) 103.63 (3.92) 70.24 (0.53) 150.40 (0.44) 89.55 (1.46) 93.55 (1.78) O61_c 2.3400 (0.0110) 73.31 (0.39) 102.40 (2.01) 102.12 (3.92) 71.15 (0.59) 151.37 (0.37) 92.91 (0.93) 89.53 (1.36) O41_a 2.3477 (0.0100) 103.27 (1.14) 72.59 (0.36) 71.02 (0.63) 100.82 (1.65) 88.78 (0.48) 149.64 (0.33) 5.38 (1.40) Zn1 - N64_c N44_a N142_b N162_d N66 N46 O141_b Zn2 - Distance Angles N24 1.9871 (0.0073) N4 2.0206 (0.0077) 177.57 (0.29) N26 2.1619 (0.0071) 77.33 (0.27) 104.67 (0.32) N6 2.1763 (0.0074) 102.16 (0.30) 76.29 (0.29) 98.16 (0.35) O1 2.2384 (0.0058) 106.58 (0.27) 74.92 (0.25) 90.09 (0.27) 151.19 (0.26) O21 2.2870 (0.0056) 73.37 (0.24) 104.64 (0.29) 150.68 (0.24) 89.15 (0.29) 97.07 (0.22) Zn2 - N24 N4 N26 N6 O1 C1 - Distance Angles N1 1.2902 (0.0102) C2 1.4151 (0.0112) 121.11 (0.99) H1 0.9500 119.44 119.45 C1 - N1 C2 C2 - Distance Angles C3 1.3225 (0.0117) C1 1.4151 (0.0112) 118.43 (1.06) H2 0.9500 120.79 120.78 C2 - C3 C1 C3 - Distance Angles C2 1.3225 (0.0117) C4 1.3572 (0.0117) 120.86 (1.02) H3 0.9500 119.56 119.57 C3 - C2 C4 C4 - Distance Angles C3 1.3572 (0.0118) C5 1.3887 (0.0101) 118.50 (0.96) H4 0.9500 120.74 120.76 C4 - C3 C5 C5 - Distance Angles N1 1.3424 (0.0093) C4 1.3887 (0.0101) 120.23 (0.90) C6 1.4584 (0.0114) 115.59 (0.76) 124.13 (0.88) C5 - N1 C4 C6 - Distance Angles N2 1.3488 (0.0096) C7 1.4053 (0.0113) 118.43 (0.89) C5 1.4584 (0.0115) 113.33 (0.76) 128.19 (0.84) C6 - N2 C7 C7 - Distance Angles C8 1.4202 (0.0127) C6 1.4053 (0.0113) 117.65 (0.91) H7 0.9500 121.18 121.17 C7 - C8 C6 C8 - Distance Angles C9 1.3511 (0.0115) C7 1.4202 (0.0127) 122.33 (0.93) H8 0.9500 118.84 118.83 C8 - C9 C7 C9 - Distance Angles C8 1.3511 (0.0115) C10 1.4179 (0.0130) 117.45 (0.98) H9 0.9500 121.27 121.28 C9 - C8 C10 C10 - Distance Angles N2 1.3509 (0.0112) C9 1.4179 (0.0130) 119.80 (0.86) C11 1.4262 (0.0107) 111.22 (0.74) 128.69 (0.90) C10 - N2 C9 C11 - Distance Angles O1 1.3138 (0.0078) N3 1.3470 (0.0095) 123.19 (0.73) C10 1.4262 (0.0106) 117.36 (0.78) 119.44 (0.70) C11 - O1 N3 C12 - Distance Angles N4 1.3060 (0.0096) N5 1.3305 (0.0094) 125.05 (0.86) C13 1.4851 (0.0102) 114.01 (0.73) 120.76 (0.80) C12 - N4 N5 C13 - Distance Angles C14 1.3659 (0.0091) N6 1.3792 (0.0087) 119.87 (0.75) C12 1.4851 (0.0101) 125.40 (0.78) 114.55 (0.68) C13 - C14 N6 C14 - Distance Angles C15 1.3676 (0.0105) C13 1.3659 (0.0091) 120.35 (0.85) C14 - C15 C15 - Distance Angles C16 1.3564 (0.0103) C14 1.3676 (0.0105) 119.97 (0.88) C15 - C16 C16 - Distance Angles C15 1.3564 (0.0103) C17 1.4089 (0.0108) 118.91 (0.92) C16 - C15 C17 - Distance Angles N6 1.3287 (0.0097) C16 1.4089 (0.0108) 120.79 (0.88) C17 - N6 N1 - Distance Angles C1 1.2902 (0.0102) C5 1.3424 (0.0093) 120.48 (0.86) Cr1 2.0778 (0.0082) 125.57 (0.68) 113.52 (0.62) N1 - C1 C5 N2 - Distance Angles C6 1.3488 (0.0096) C10 1.3509 (0.0112) 123.55 (0.77) Cr1 1.9648 (0.0082) 118.41 (0.65) 117.85 (0.59) N2 - C6 C10 N3 - Distance Angles C11 1.3470 (0.0095) N4 1.3660 (0.0089) 112.57 (0.66) N3 - C11 N4 - Distance Angles C12 1.3060 (0.0095) N3 1.3660 (0.0089) 118.03 (0.73) Zn2 2.0206 (0.0077) 121.32 (0.61) 120.18 (0.55) N4 - C12 N3 N5 - Distance Angles C12 1.3305 (0.0095) H5A 0.8800 120.00 H5B 0.8800 120.00 120.00 N5 - C12 H5A N6 - Distance Angles C17 1.3287 (0.0097) C13 1.3792 (0.0087) 119.74 (0.73) Zn2 2.1763 (0.0074) 127.16 (0.63) 113.01 (0.53) N6 - C17 C13 O1 - Distance Angles C11 1.3138 (0.0078) Cr1 2.0081 (0.0063) 114.49 (0.52) Zn2 2.2384 (0.0059) 109.09 (0.50) 136.40 (0.27) O1 - C11 Cr1 C21 - Distance Angles N21 1.2896 (0.0101) C22 1.4122 (0.0113) 120.99 (0.99) H21 0.9500 119.51 119.50 C21 - N21 C22 C22 - Distance Angles C23 1.3236 (0.0118) C21 1.4122 (0.0113) 118.00 (1.05) H22 0.9500 120.99 121.00 C22 - C23 C21 C23 - Distance Angles C22 1.3236 (0.0118) C24 1.3511 (0.0116) 121.94 (0.96) H23 0.9500 119.03 119.03 C23 - C22 C24 C24 - Distance Angles C23 1.3511 (0.0116) C25 1.3928 (0.0100) 117.51 (0.94) H24 0.9500 121.24 121.25 C24 - C23 C25 C25 - Distance Angles N21 1.3439 (0.0093) C24 1.3928 (0.0100) 120.69 (0.89) C26 1.4609 (0.0113) 115.24 (0.72) 124.03 (0.88) C25 - N21 C24 C26 - Distance Angles N22 1.3435 (0.0094) C27 1.4022 (0.0111) 119.58 (0.86) C25 1.4609 (0.0113) 113.59 (0.74) 126.68 (0.82) C26 - N22 C27 C27 - Distance Angles C28 1.4147 (0.0125) C26 1.4022 (0.0111) 118.07 (0.87) H27 0.9500 120.97 120.96 C27 - C28 C26 C28 - Distance Angles C29 1.3602 (0.0113) C27 1.4147 (0.0125) 120.82 (0.89) H28 0.9500 119.59 119.59 C28 - C29 C27 C29 - Distance Angles C28 1.3602 (0.0113) C30 1.4335 (0.0129) 118.85 (0.94) H29 0.9500 120.57 120.58 C29 - C28 C30 C30 - Distance Angles N22 1.3361 (0.0109) C29 1.4335 (0.0129) 118.79 (0.82) C31 1.4223 (0.0104) 110.58 (0.72) 130.60 (0.87) C30 - N22 C29 C31 - Distance Angles O21 1.3111 (0.0079) N23 1.3529 (0.0093) 121.99 (0.71) C30 1.4223 (0.0104) 118.87 (0.75) 119.11 (0.69) C31 - O21 N23 C32 - Distance Angles N24 1.3090 (0.0093) N25 1.3275 (0.0091) 124.78 (0.79) C33 1.4838 (0.0097) 114.37 (0.67) 120.80 (0.73) C32 - N24 N25 C33 - Distance Angles C34 1.3608 (0.0088) N26 1.3736 (0.0083) 119.57 (0.70) C32 1.4838 (0.0097) 125.92 (0.70) 114.51 (0.62) C33 - C34 N26 C34 - Distance Angles C33 1.3608 (0.0088) C35 1.3682 (0.0099) 120.26 (0.78) H34 0.9500 119.87 119.87 C34 - C33 C35 C35 - Distance Angles C36 1.3588 (0.0099) C34 1.3682 (0.0099) 121.22 (0.82) H35 0.9500 119.39 119.39 C35 - C36 C34 C36 - Distance Angles C35 1.3588 (0.0099) C37 1.4082 (0.0105) 116.99 (0.85) H36 0.9500 121.51 121.50 C36 - C35 C37 C37 - Distance Angles N26 1.3306 (0.0091) C36 1.4082 (0.0105) 121.79 (0.81) H37 0.9500 119.10 119.11 C37 - N26 C36 N21 - Distance Angles C21 1.2896 (0.0101) C25 1.3439 (0.0094) 120.36 (0.83) Cr2 2.0719 (0.0084) 125.38 (0.68) 114.24 (0.60) N21 - C21 C25 N22 - Distance Angles C30 1.3361 (0.0109) C26 1.3435 (0.0094) 123.57 (0.76) Cr2 1.9870 (0.0083) 118.08 (0.59) 118.02 (0.63) N22 - C30 C26 N23 - Distance Angles C31 1.3529 (0.0093) N24 1.3699 (0.0084) 111.93 (0.64) N23 - C31 N24 - Distance Angles C32 1.3090 (0.0093) N23 1.3699 (0.0084) 115.81 (0.67) Zn2 1.9871 (0.0073) 120.17 (0.57) 123.19 (0.52) N24 - C32 N23 N25 - Distance Angles C32 1.3275 (0.0091) H25A 0.8800 120.00 H25B 0.8800 120.00 120.00 N25 - C32 H25A N26 - Distance Angles C37 1.3306 (0.0091) C33 1.3736 (0.0083) 119.97 (0.67) Zn2 2.1619 (0.0070) 128.02 (0.57) 111.94 (0.49) N26 - C37 C33 O21 - Distance Angles C31 1.3111 (0.0079) Cr2 2.0100 (0.0059) 113.63 (0.50) Zn2 2.2870 (0.0056) 109.45 (0.48) 136.92 (0.28) O21 - C31 Cr2 C41 - Distance Angles N41 1.2891 (0.0098) C42 1.4111 (0.0110) 122.15 (0.95) H41 0.9500 118.93 118.93 C41 - N41 C42 C42 - Distance Angles C43 1.3297 (0.0115) C41 1.4111 (0.0110) 117.32 (1.00) H42 0.9500 121.33 121.35 C42 - C43 C41 C43 - Distance Angles C42 1.3297 (0.0116) C44 1.3511 (0.0113) 121.74 (0.92) H43 0.9500 119.13 119.13 C43 - C42 C44 C44 - Distance Angles C43 1.3511 (0.0113) C45 1.3920 (0.0096) 118.37 (0.89) H44 0.9500 120.81 120.82 C44 - C43 C45 C45 - Distance Angles N41 1.3468 (0.0091) C44 1.3920 (0.0096) 120.21 (0.83) C152_b 1.4412 (0.0270) 113.15 (1.17) 126.19 (1.24) C46_a 1.4598 (0.0118) 115.79 (0.75) 124.00 (0.85) 7.01 (3.07) C45 - N41 C44 C152_b C46_a - Distance Angles N42_a 1.3489 (0.0104) C47_a 1.4043 (0.0118) 119.17 (0.98) C45 1.4598 (0.0118) 112.70 (0.88) 127.84 (0.97) C46_a - N42_a C47_a C47_a - Distance Angles C48_a 1.4213 (0.0136) C46_a 1.4043 (0.0118) 118.80 (1.06) H47_a 0.9500 120.60 120.60 C47_a - C48_a C46_a C48_a - Distance Angles C49_a 1.3556 (0.0117) C47_a 1.4213 (0.0136) 119.88 (1.04) H48_a 0.9500 120.06 120.06 C48_a - C49_a C47_a C49_a - Distance Angles C48_a 1.3556 (0.0117) C50_a 1.4275 (0.0135) 119.55 (1.06) H49_a 0.9500 120.22 120.23 C49_a - C48_a C50_a C50_a - Distance Angles N42_a 1.3433 (0.0119) C49_a 1.4275 (0.0135) 118.60 (1.01) C51_a 1.4247 (0.0113) 110.62 (0.93) 129.02 (1.16) C50_a - N42_a C49_a C51_a - Distance Angles O41_a 1.3179 (0.0087) N43_a 1.3489 (0.0104) 123.52 (0.95) C50_a 1.4247 (0.0113) 117.48 (0.95) 117.92 (0.80) C51_a - O41_a N43_a C52_a - Distance Angles N44_a 1.3153 (0.0104) N45_a 1.3277 (0.0104) 124.37 (1.01) C53 1.4809 (0.0106) 113.93 (0.85) 121.66 (0.97) C52_a - N44_a N45_a C53 - Distance Angles N46 1.3718 (0.0085) C54 1.3699 (0.0089) 119.24 (0.73) C146_b 1.3864 (0.0229) 112.53 (1.20) 128.08 (1.39) C52_a 1.4809 (0.0106) 114.40 (0.71) 126.21 (0.81) 1.87 (1.36) C53 - N46 C54 C146_b C54 - Distance Angles C55 1.3616 (0.0102) C53 1.3699 (0.0088) 120.47 (0.84) H54 0.9500 119.77 119.76 C54 - C55 C53 C55 - Distance Angles C56 1.3535 (0.0105) C54 1.3616 (0.0102) 121.61 (0.89) H55 0.9500 119.20 119.19 C55 - C56 C54 C56 - Distance Angles C55 1.3535 (0.0105) C57 1.4165 (0.0108) 116.40 (0.91) H56 0.9500 121.80 121.80 C56 - C55 C57 C57 - Distance Angles N46 1.3290 (0.0094) C56 1.4165 (0.0108) 122.43 (0.88) H57 0.9500 118.78 118.79 C57 - N46 C56 N41 - Distance Angles C41 1.2891 (0.0098) C45 1.3468 (0.0091) 119.93 (0.78) Cr1 2.0842 (0.0077) 125.67 (0.61) 114.37 (0.57) N41 - C41 C45 N42_a - Distance Angles C50_a 1.3433 (0.0119) C46_a 1.3489 (0.0104) 122.78 (0.98) Cr1 2.0004 (0.0125) 117.51 (0.72) 118.82 (0.74) N42_a - C50_a C46_a N43_a - Distance Angles C51_a 1.3489 (0.0104) N44_a 1.3630 (0.0100) 111.67 (0.83) N43_a - C51_a N44_a - Distance Angles C52_a 1.3153 (0.0104) N43_a 1.3630 (0.0099) 115.28 (0.92) Zn1 2.0057 (0.0131) 120.72 (0.79) 124.01 (0.72) N44_a - C52_a N43_a N45_a - Distance Angles C52_a 1.3277 (0.0104) H45A_a 0.8800 120.00 H45B_a 0.8800 120.00 120.00 N45_a - C52_a H45A_a N46 - Distance Angles C57 1.3290 (0.0094) C53 1.3718 (0.0085) 119.50 (0.71) Zn1 2.1341 (0.0069) 126.58 (0.61) 113.73 (0.49) N46 - C57 C53 O41_a - Distance Angles C51_a 1.3179 (0.0087) Cr1 2.0037 (0.0102) 114.61 (0.71) Zn1 2.3477 (0.0100) 107.07 (0.66) 137.01 (0.51) O41_a - C51_a Cr1 C146_b - Distance Angles N142_b 1.3545 (0.0114) C53 1.3864 (0.0229) 122.64 (1.78) C147_b 1.4048 (0.0130) 118.54 (1.55) 117.40 (1.93) C146_b - N142_b C53 C147_b - Distance Angles C148_b 1.4217 (0.0140) C146_b 1.4048 (0.0130) 117.83 (1.40) H147_b 0.9500 121.11 121.06 C147_b - C148_b C146_b C148_b - Distance Angles C149_b 1.3625 (0.0124) C147_b 1.4217 (0.0140) 118.80 (1.23) H148_b 0.9500 120.61 120.59 C148_b - C149_b C147_b C149_b - Distance Angles C148_b 1.3625 (0.0124) C150_b 1.4251 (0.0139) 119.40 (1.20) H149_b 0.9500 120.30 120.31 C149_b - C148_b C150_b C150_b - Distance Angles N142_b 1.3428 (0.0125) C149_b 1.4251 (0.0139) 119.55 (1.20) C151_b 1.4257 (0.0121) 110.71 (1.09) 129.28 (1.45) C150_b - N142_b C149_b C151_b - Distance Angles O141_b 1.3171 (0.0096) N143_b 1.3504 (0.0114) 121.03 (1.40) C150_b 1.4257 (0.0121) 118.65 (1.18) 118.49 (1.17) C151_b - O141_b N143_b C152_b - Distance Angles N144_b 1.3082 (0.0114) N145_b 1.3315 (0.0115) 125.27 (1.58) C45 1.4412 (0.0269) 109.62 (1.72) 124.18 (1.98) C152_b - N144_b N145_b N142_b - Distance Angles C150_b 1.3428 (0.0125) C146_b 1.3545 (0.0114) 122.19 (1.27) Zn1 2.0385 (0.0249) 125.40 (1.21) 112.27 (1.57) N142_b - C150_b C146_b N143_b - Distance Angles C151_b 1.3504 (0.0114) N144_b 1.3651 (0.0110) 112.09 (1.17) N143_b - C151_b N144_b - Distance Angles C152_b 1.3082 (0.0114) N143_b 1.3651 (0.0111) 116.83 (1.35) Cr1 1.8717 (0.0263) 125.19 (1.85) 115.42 (1.10) N144_b - C152_b N143_b N145_b - Distance Angles C152_b 1.3315 (0.0115) H14A_b 0.8800 120.00 H14B_b 0.8800 120.00 120.00 N145_b - C152_b H14A_b O141_b - Distance Angles C151_b 1.3171 (0.0097) Cr1 2.0400 (0.0202) 106.34 (1.13) Zn1 2.2826 (0.0210) 112.82 (1.02) 139.08 (1.00) O141_b - C151_b Cr1 C61 - Distance Angles N61 1.2941 (0.0103) C62 1.4142 (0.0113) 121.27 (1.03) H61 0.9500 119.37 119.36 C61 - N61 C62 C62 - Distance Angles C63 1.3259 (0.0118) C61 1.4142 (0.0113) 116.85 (1.07) H62 0.9500 121.57 121.59 C62 - C63 C61 C63 - Distance Angles C62 1.3259 (0.0118) C64 1.3589 (0.0118) 123.46 (1.05) H63 0.9500 118.27 118.27 C63 - C62 C64 C64 - Distance Angles C63 1.3589 (0.0118) C65 1.3918 (0.0101) 116.28 (0.99) H64 0.9500 121.85 121.86 C64 - C63 C65 C65 - Distance Angles N61 1.3485 (0.0094) C64 1.3918 (0.0101) 120.76 (0.90) C66_c 1.4621 (0.0120) 115.27 (0.81) 123.90 (0.93) C172_d 1.5724 (0.0308) 114.87 (1.11) 123.45 (1.23) 6.87 (2.75) C65 - N61 C64 C66_c C66_c - Distance Angles N62_c 1.3565 (0.0108) C67_c 1.4030 (0.0125) 118.24 (1.14) C65 1.4621 (0.0120) 113.00 (0.93) 127.30 (1.06) C66_c - N62_c C67_c C67_c - Distance Angles C68_c 1.4184 (0.0138) C66_c 1.4030 (0.0125) 117.98 (1.16) H67_c 0.9500 121.02 121.00 C67_c - C68_c C66_c C68_c - Distance Angles C69_c 1.3582 (0.0121) C67_c 1.4184 (0.0138) 120.63 (1.12) H68_c 0.9500 119.69 119.68 C68_c - C69_c C67_c C69_c - Distance Angles C68_c 1.3582 (0.0121) C70_c 1.4237 (0.0138) 118.50 (1.11) H69_c 0.9500 120.74 120.76 C69_c - C68_c C70_c C70_c - Distance Angles N62_c 1.3465 (0.0120) C69_c 1.4237 (0.0138) 119.64 (1.09) C71_c 1.4252 (0.0119) 110.43 (1.00) 129.17 (1.35) C70_c - N62_c C69_c C71_c - Distance Angles O61_c 1.3117 (0.0087) N63_c 1.3497 (0.0105) 123.00 (0.95) C70_c 1.4252 (0.0119) 118.44 (0.97) 118.33 (0.84) C71_c - O61_c N63_c C72_c - Distance Angles N64_c 1.3138 (0.0107) N65_c 1.3391 (0.0107) 123.53 (1.08) C73 1.4808 (0.0108) 113.35 (0.90) 123.07 (1.09) C72_c - N64_c N65_c C73 - Distance Angles N66 1.3829 (0.0086) C74 1.3758 (0.0089) 119.73 (0.75) C166_d 1.3958 (0.0206) 113.98 (1.21) 126.27 (1.35) C72_c 1.4808 (0.0108) 115.24 (0.75) 125.01 (0.84) 1.26 (2.16) C73 - N66 C74 C166_d C74 - Distance Angles C75 1.3653 (0.0103) C73 1.3758 (0.0089) 119.11 (0.83) H74 0.9500 120.45 120.45 C74 - C75 C73 C75 - Distance Angles C76 1.3517 (0.0104) C74 1.3653 (0.0103) 121.93 (0.88) H75 0.9500 119.03 119.03 C75 - C76 C74 C76 - Distance Angles C75 1.3517 (0.0104) C77 1.4127 (0.0109) 117.83 (0.94) H76 0.9500 121.09 121.08 C76 - C75 C77 C77 - Distance Angles N66 1.3239 (0.0096) C76 1.4127 (0.0109) 120.97 (0.90) H77 0.9500 119.51 119.52 C77 - N66 C76 N61 - Distance Angles C61 1.2941 (0.0103) C65 1.3485 (0.0094) 120.41 (0.85) Cr2 2.1276 (0.0085) 125.91 (0.71) 113.66 (0.62) N61 - C61 C65 N62_c - Distance Angles C70_c 1.3465 (0.0120) C66_c 1.3565 (0.0108) 122.56 (1.03) Cr2 1.9629 (0.0143) 117.00 (0.75) 120.31 (0.82) N62_c - C70_c C66_c N63_c - Distance Angles C71_c 1.3497 (0.0106) N64_c 1.3653 (0.0105) 112.48 (0.91) N63_c - C71_c N64_c - Distance Angles C72_c 1.3138 (0.0107) N63_c 1.3653 (0.0104) 114.98 (1.04) Zn1 1.9732 (0.0140) 121.20 (0.81) 123.70 (0.78) N64_c - C72_c N63_c N65_c - Distance Angles C72_c 1.3391 (0.0107) H65A_c 0.8800 120.01 H65B_c 0.8800 119.99 120.00 N65_c - C72_c H65A_c N66 - Distance Angles C77 1.3239 (0.0097) C73 1.3829 (0.0086) 120.37 (0.73) Zn1 2.1320 (0.0072) 127.71 (0.63) 111.92 (0.52) N66 - C77 C73 O61_c - Distance Angles C71_c 1.3117 (0.0086) Cr2 1.9673 (0.0112) 113.85 (0.75) Zn1 2.3400 (0.0110) 107.35 (0.70) 138.74 (0.59) O61_c - C71_c Cr2 C166_d - Distance Angles N162_d 1.3537 (0.0114) C73 1.3958 (0.0207) 123.61 (1.58) C167_d 1.4079 (0.0126) 119.23 (1.21) 117.15 (1.53) C166_d - N162_d C73 C167_d - Distance Angles C168_d 1.4168 (0.0139) C166_d 1.4079 (0.0126) 118.28 (1.23) H167_d 0.9500 120.86 120.86 C167_d - C168_d C166_d C168_d - Distance Angles C169_d 1.3622 (0.0124) C167_d 1.4168 (0.0139) 119.78 (1.24) H168_d 0.9500 120.11 120.11 C168_d - C169_d C167_d C169_d - Distance Angles C168_d 1.3622 (0.0123) C170_d 1.4242 (0.0138) 119.01 (1.19) H169_d 0.9500 120.50 120.49 C169_d - C168_d C170_d C170_d - Distance Angles N162_d 1.3429 (0.0126) C169_d 1.4242 (0.0138) 119.22 (1.15) C171_d 1.4262 (0.0118) 111.13 (1.07) 128.93 (1.21) C170_d - N162_d C169_d C171_d - Distance Angles O161_d 1.3120 (0.0091) N163_d 1.3513 (0.0112) 123.19 (1.15) C170_d 1.4262 (0.0118) 118.18 (1.08) 118.11 (1.03) C171_d - O161_d N163_d C172_d - Distance Angles N164_d 1.3121 (0.0115) N165_d 1.3278 (0.0116) 124.86 (1.66) C65 1.5724 (0.0308) 106.20 (1.83) 120.50 (2.49) C172_d - N164_d N165_d N162_d - Distance Angles C170_d 1.3429 (0.0126) C166_d 1.3537 (0.0114) 122.04 (1.43) Zn1 2.0810 (0.0209) 124.51 (1.37) 109.41 (1.65) N162_d - C170_d C166_d N163_d - Distance Angles C171_d 1.3513 (0.0112) N164_d 1.3700 (0.0109) 111.12 (1.05) N163_d - C171_d N164_d - Distance Angles C172_d 1.3121 (0.0115) N163_d 1.3700 (0.0109) 116.04 (1.45) Cr2 1.9693 (0.0235) 124.49 (1.80) 114.90 (1.05) N164_d - C172_d N163_d N165_d - Distance Angles C172_d 1.3278 (0.0116) H16A_d 0.8800 120.02 H16B_d 0.8800 119.98 120.00 N165_d - C172_d H16A_d O161_d - Distance Angles C171_d 1.3120 (0.0091) Cr2 2.0054 (0.0174) 109.53 (0.97) Zn1 2.3319 (0.0185) 113.57 (0.94) 136.70 (0.90) O161_d - C171_d Cr2 O101 - Distance Angles Cl1 1.4104 (0.0064) O101 - O102 - Distance Angles Cl1 1.3656 (0.0065) O102 - O103 - Distance Angles Cl1 1.4076 (0.0071) O103 - O104 - Distance Angles Cl1 1.3518 (0.0071) O104 - Cl1 - Distance Angles O104 1.3518 (0.0071) O102 1.3656 (0.0065) 113.32 (0.78) O101 1.4104 (0.0064) 112.80 (0.69) 107.98 (0.60) O103 1.4076 (0.0071) 111.86 (0.68) 103.77 (0.70) 106.49 (0.65) Cl1 - O104 O102 O101 O201 - Distance Angles Cl2 1.4247 (0.0066) O201 - O202 - Distance Angles Cl2 1.3652 (0.0069) O202 - O203 - Distance Angles Cl2 1.4020 (0.0072) O203 - O204 - Distance Angles Cl2 1.3449 (0.0072) O204 - Cl2 - Distance Angles O204 1.3449 (0.0072) O202 1.3652 (0.0070) 115.89 (0.83) O203 1.4020 (0.0072) 110.11 (0.70) 105.41 (0.70) O201 1.4247 (0.0066) 109.97 (0.69) 107.52 (0.59) 107.54 (0.64) Cl2 - O204 O202 O203 O301 - Distance Angles Cl3 1.4068 (0.0068) O301 - O302 - Distance Angles Cl3 1.3597 (0.0063) O302 - O303 - Distance Angles Cl3 1.4257 (0.0073) O303 - O304 - Distance Angles Cl3 1.3648 (0.0067) O304 - Cl3 - Distance Angles O302 1.3597 (0.0063) O304 1.3648 (0.0067) 112.51 (0.57) O301 1.4068 (0.0068) 111.35 (0.69) 111.83 (0.68) O303 1.4257 (0.0073) 106.49 (0.60) 109.52 (0.63) 104.70 (0.64) Cl3 - O302 O304 O301 O401 - Distance Angles Cl4 1.3963 (0.0065) O401 - O402 - Distance Angles Cl4 1.3718 (0.0070) O402 - O403 - Distance Angles Cl4 1.4103 (0.0074) O403 - O404 - Distance Angles Cl4 1.3713 (0.0071) O404 - Cl4 - Distance Angles O402 1.3718 (0.0071) O404 1.3713 (0.0070) 110.29 (0.73) O401 1.3963 (0.0065) 111.41 (0.73) 110.30 (0.61) O403 1.4103 (0.0075) 103.72 (0.65) 111.59 (0.71) 109.36 (0.59) Cl4 - O402 O404 O401 O501 - Distance Angles Cl5 1.4317 (0.0075) O501 - O502 - Distance Angles Cl5 1.3847 (0.0074) O502 - O503 - Distance Angles Cl5 1.3958 (0.0077) O503 - O504 - Distance Angles Cl5 1.3469 (0.0072) O504 - Cl5 - Distance Angles O504 1.3469 (0.0072) O502 1.3847 (0.0074) 110.81 (0.77) O503 1.3958 (0.0077) 115.86 (0.85) 106.55 (0.70) O501 1.4317 (0.0075) 108.89 (0.79) 104.57 (0.76) 109.56 (0.71) Cl5 - O504 O502 O503 O601 - Distance Angles Cl6 1.4098 (0.0074) O601 - O602 - Distance Angles Cl6 1.3624 (0.0076) O602 - O603 - Distance Angles Cl6 1.4185 (0.0081) O603 - O604 - Distance Angles Cl6 1.3518 (0.0076) O604 - Cl6 - Distance Angles O604 1.3518 (0.0076) O602 1.3624 (0.0076) 112.56 (0.77) O601 1.4098 (0.0074) 112.07 (0.83) 111.41 (0.86) O603 1.4185 (0.0081) 111.14 (0.84) 103.54 (0.81) 105.57 (0.77) Cl6 - O604 O602 O601 FMAP and GRID set by program FMAP 2 2 74 GRID -1.408 -1 -2 1.408 1 2 R1 = 0.1855 for 12628 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 1.34 at 0.9225 0.4000 0.0461 [ 1.13 A from O402 ] Deepest hole -1.03 at 0.1559 0.2067 0.4356 [ 0.43 A from O501 ] Mean = 0.00, Rms deviation from mean = 0.17 e/A^3, Highest memory used = 15431 /116813 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 -0.0775 0.4000 1.0461 1.00000 0.05 1.34 1.13 O402 1.21 CL4 1.53 O401 1.93 O404 Q2 1 0.6340 0.2844 0.6659 1.00000 0.05 1.30 0.85 ZN2 1.25 N24 2.01 O21 2.19 N23 Q3 1 0.4263 0.2529 0.9194 1.00000 0.05 1.17 1.52 N3 1.90 H9 1.93 H5A 2.01 O2W Q4 1 0.7970 0.4257 0.7114 1.00000 0.05 1.08 0.89 CR2 1.10 N22 2.03 O21 2.09 N21 Q5 1 0.3565 0.4728 1.0064 1.00000 0.05 1.02 0.73 H68 1.59 C68 1.99 H16A 2.39 C69 Q6 1 0.8705 0.8259 0.5884 1.00000 0.05 1.00 1.14 CL5 1.29 O502 1.35 O501 1.67 O503 Q7 1 0.7133 0.0677 0.7839 1.00000 0.05 0.99 0.80 CR1 1.21 N2 1.81 O1 2.07 C10 Q8 1 0.8747 0.2011 0.8434 1.00000 0.05 0.96 0.92 ZN1 1.10 N64 1.22 N162 2.09 C166 Q9 1 0.6784 0.4561 0.7774 1.00000 0.05 0.94 0.88 CR2 1.11 N164 1.12 N62 1.94 N61 Q10 1 0.9621 0.1827 0.7605 1.00000 0.05 0.94 0.85 ZN1 1.22 N44 1.25 N142 2.14 N46 Shortest distances between peaks (including symmetry equivalents) 8 10 1.76 4 9 1.77 Time profile in seconds ----------------------- 0.13: Read and process instructions 0.00: Fit rigid groups 0.03: Interpret restraints etc. 0.02: Generate connectivity array 0.03: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.02: Analyse other restraints etc. 3.64: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 1.06: Set up l.s. refinement 0.09: Generate idealized H-atoms 204.39: Structure factors and derivatives 2577.64: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 2.50: Apply other restraints 465.22: Solve l.s. equations 0.00: Generate HTAB table 0.61: Other dependent quantities, CIF, tables 0.48: Analysis of variance 0.16: Merge reflections for Fourier and .fcf 0.39: Fourier summations 0.19: Peaksearch 0.02: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s95 finished at 12:22:02 Total CPU time: 3256.6 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++