+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + s93 started at 12:48:50 on 15-May-2003 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL s93 in P2(1)/c CELL 0.71073 26.5518 20.3208 14.0403 90.000 101.010 90.000 ZERR 4.00 0.0007 0.0003 0.0004 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O CL MN UNIT 308 232 72 68 8 16 V = 7436.06 F(000) = 3664.0 Mu = 0.82 mm-1 Cell Wt = 7192.30 Rho = 1.606 MERG 2 OMIT -3.00 55.00 OMIT -14 15 9 EADP O85A O85B EADP O86A O86B EADP O87A O87B EADP O88A O88B EADP CL2A CL2B FMAP 2 PLAN 10 ACTA SIZE 0.04 0.16 0.26 HTAB O95 O22 BOND $H WGHT 0.07290 L.S. 20 TEMP -153.00 FVAR 0.06092 0.56407 MN1 6 0.826322 -0.032815 0.288949 11.00000 0.02825 0.02411 = 0.02527 0.00012 0.00585 -0.00368 MN2 6 0.786531 -0.095056 0.015508 11.00000 0.03403 0.02711 = 0.02355 -0.00354 0.00151 0.00272 MN3 6 0.666952 0.016546 0.015154 11.00000 0.03079 0.02887 = 0.02732 0.00123 0.00791 -0.00306 MN4 6 0.718722 0.102704 0.273543 11.00000 0.02958 0.02704 = 0.02611 -0.00217 0.00539 0.00144 MOLE 1 C1 1 0.866588 -0.019019 0.520360 11.00000 0.04645 0.04112 = 0.02712 0.00206 0.00735 0.00594 AFIX 43 H1 2 0.840034 -0.049885 0.523133 11.00000 -1.20000 AFIX 0 C2 1 0.897972 -0.000645 0.605531 11.00000 0.06267 0.04943 = 0.02648 0.00484 0.00784 0.00691 AFIX 43 H2 2 0.892870 -0.017833 0.665895 11.00000 -1.20000 AFIX 0 C3 1 0.936793 0.043000 0.601586 11.00000 0.05632 0.05350 = 0.02747 -0.00967 -0.00718 0.00668 AFIX 43 H3 2 0.959028 0.056423 0.659587 11.00000 -1.20000 AFIX 0 C4 1 0.943579 0.067483 0.513153 11.00000 0.04579 0.04879 = 0.03083 -0.00785 -0.00080 -0.00349 AFIX 43 H4 2 0.970772 0.097144 0.509294 11.00000 -1.20000 AFIX 0 C5 1 0.909743 0.047772 0.429890 11.00000 0.03160 0.03034 = 0.02972 -0.00412 0.00594 0.00354 C6 1 0.913128 0.071772 0.331428 11.00000 0.03028 0.02683 = 0.03469 -0.00309 0.00737 -0.00449 C7 1 0.944885 0.120720 0.310112 11.00000 0.03546 0.03754 = 0.04082 -0.00946 0.00549 -0.01099 AFIX 43 H7 2 0.968042 0.141707 0.360993 11.00000 -1.20000 AFIX 0 C8 1 0.943332 0.139604 0.215033 11.00000 0.04864 0.03386 = 0.04758 -0.00578 0.01915 -0.01972 AFIX 43 H8 2 0.965080 0.173706 0.200254 11.00000 -1.20000 AFIX 0 C9 1 0.909664 0.108182 0.141554 11.00000 0.05374 0.02845 = 0.03188 -0.00169 0.01637 -0.00993 AFIX 43 H9 2 0.907719 0.120059 0.075509 11.00000 -1.20000 AFIX 0 C10 1 0.878903 0.058813 0.167658 11.00000 0.03825 0.02612 = 0.02565 -0.00062 0.00716 -0.00123 C11 1 0.842267 0.018387 0.097016 11.00000 0.03241 0.02558 = 0.02653 -0.00066 0.00613 0.00213 C12 1 0.804045 -0.003897 -0.144865 11.00000 0.03422 0.03055 = 0.02770 0.00155 0.00602 0.00657 AFIX 43 H12 2 0.821182 0.033716 -0.163227 11.00000 -1.20000 AFIX 0 C13 1 0.775917 -0.043390 -0.220805 11.00000 0.03745 0.03098 = 0.02497 -0.00094 0.00593 0.00601 C14 1 0.774019 -0.021348 -0.316035 11.00000 0.04007 0.04096 = 0.02809 0.00289 0.01071 0.00340 AFIX 43 H14 2 0.791397 0.018003 -0.326897 11.00000 -1.20000 AFIX 0 C15 1 0.747165 -0.056084 -0.394689 11.00000 0.04854 0.05208 = 0.02196 0.00281 0.00580 0.00533 AFIX 43 H15 2 0.745313 -0.040307 -0.458958 11.00000 -1.20000 AFIX 0 C16 1 0.723163 -0.114083 -0.377707 11.00000 0.04032 0.05047 = 0.02835 -0.01099 -0.00193 0.01050 AFIX 43 H16 2 0.705200 -0.138438 -0.431351 11.00000 -1.20000 AFIX 0 C17 1 0.724555 -0.137766 -0.284510 11.00000 0.04129 0.03195 = 0.02952 -0.00371 0.00258 0.00327 AFIX 43 H17 2 0.707549 -0.177703 -0.275146 11.00000 -1.20000 AFIX 0 C18 1 0.751244 -0.102563 -0.203427 11.00000 0.03532 0.03233 = 0.02392 -0.00158 0.00454 0.01011 N1 3 0.871590 0.004491 0.433404 11.00000 0.03110 0.03052 = 0.02595 -0.00016 0.00506 0.00094 N2 3 0.879869 0.041559 0.259219 11.00000 0.02912 0.02217 = 0.02672 -0.00474 0.00404 -0.00448 N3 3 0.840442 0.030189 0.005902 11.00000 0.04664 0.02486 = 0.02465 -0.00269 0.00297 -0.00145 N4 3 0.808192 -0.015344 -0.051298 11.00000 0.03844 0.02156 = 0.02351 -0.00487 0.00144 0.00433 O1 4 0.816848 -0.027485 0.132754 11.00000 0.03383 0.02543 = 0.02914 0.00201 0.00356 -0.00858 O2 4 0.751231 -0.125060 -0.115948 11.00000 0.04766 0.02769 = 0.02208 -0.00034 0.00253 0.00061 MOLE 2 C21 1 0.616270 -0.066962 -0.175063 11.00000 0.03367 0.03950 = 0.04202 -0.00404 0.00678 -0.00403 AFIX 43 H21 2 0.605415 -0.094946 -0.128667 11.00000 -1.20000 AFIX 0 C22 1 0.602907 -0.083374 -0.272814 11.00000 0.03407 0.04148 = 0.04796 -0.01358 -0.00396 -0.00510 AFIX 43 H22 2 0.584092 -0.122327 -0.293019 11.00000 -1.20000 AFIX 0 C23 1 0.617611 -0.041910 -0.338735 11.00000 0.04363 0.05164 = 0.03183 -0.00763 -0.00313 0.00289 AFIX 43 H23 2 0.607767 -0.050809 -0.406153 11.00000 -1.20000 AFIX 0 C24 1 0.646791 0.013015 -0.307723 11.00000 0.03479 0.04527 = 0.03189 0.00080 0.00488 0.00276 AFIX 43 H24 2 0.657739 0.041587 -0.353318 11.00000 -1.20000 AFIX 0 C25 1 0.659927 0.025923 -0.208813 11.00000 0.03123 0.03256 = 0.02648 -0.00074 0.00687 0.00063 C26 1 0.694785 0.080507 -0.167228 11.00000 0.03184 0.03284 = 0.02677 -0.00037 0.00668 0.00508 C27 1 0.719121 0.123109 -0.221018 11.00000 0.04561 0.03175 = 0.02704 0.00370 0.01039 0.00114 AFIX 43 H27 2 0.711974 0.121579 -0.289911 11.00000 -1.20000 AFIX 0 C28 1 0.754006 0.167852 -0.172218 11.00000 0.05668 0.03352 = 0.03718 0.00331 0.01863 -0.01212 AFIX 43 H28 2 0.771101 0.197330 -0.207889 11.00000 -1.20000 AFIX 0 C29 1 0.764240 0.170062 -0.071800 11.00000 0.04610 0.03184 = 0.02939 0.00064 0.01052 -0.00980 AFIX 43 H29 2 0.788747 0.199911 -0.037602 11.00000 -1.20000 AFIX 0 C30 1 0.737529 0.127285 -0.023041 11.00000 0.03004 0.02552 = 0.02784 0.00140 0.00798 0.00324 C31 1 0.742704 0.123472 0.084208 11.00000 0.03562 0.02206 = 0.02807 0.00334 0.00909 0.00326 C32 1 0.816248 0.179995 0.292678 11.00000 0.03191 0.02411 = 0.03356 -0.00153 0.00760 0.00070 AFIX 43 H32 2 0.839625 0.203585 0.262014 11.00000 -1.20000 AFIX 0 C33 1 0.825992 0.180315 0.396136 11.00000 0.03433 0.02238 = 0.02953 -0.00209 0.00176 0.00055 C34 1 0.870446 0.214372 0.442970 11.00000 0.03399 0.03047 = 0.04607 -0.00716 0.00597 0.00153 AFIX 43 H34 2 0.891676 0.235685 0.405100 11.00000 -1.20000 AFIX 0 C35 1 0.883279 0.216971 0.542778 11.00000 0.03795 0.03896 = 0.04460 -0.01181 -0.00897 -0.00324 AFIX 43 H35 2 0.913404 0.239403 0.573584 11.00000 -1.20000 AFIX 0 C36 1 0.851928 0.186651 0.597649 11.00000 0.04406 0.03621 = 0.03703 -0.00388 -0.00433 0.00603 AFIX 43 H36 2 0.861151 0.187866 0.666417 11.00000 -1.20000 AFIX 0 C37 1 0.807980 0.154983 0.555159 11.00000 0.04859 0.03051 = 0.03137 -0.00036 0.00707 0.00385 AFIX 43 H37 2 0.787079 0.134917 0.594829 11.00000 -1.20000 AFIX 0 C38 1 0.793061 0.151586 0.452766 11.00000 0.03657 0.02310 = 0.03051 -0.00367 0.00508 0.00179 N21 3 0.643758 -0.013432 -0.143718 11.00000 0.02996 0.03515 = 0.03232 -0.00175 0.00312 0.00048 N22 3 0.703546 0.083943 -0.069918 11.00000 0.03006 0.02764 = 0.02218 0.00009 0.00871 0.00043 N23 3 0.778068 0.159503 0.136388 11.00000 0.03167 0.02925 = 0.02747 0.00076 0.00829 -0.00225 N24 3 0.778435 0.150511 0.236315 11.00000 0.03700 0.02339 = 0.02446 -0.00247 0.00757 -0.00204 O21 4 0.712066 0.083398 0.118727 11.00000 0.03068 0.03192 = 0.02510 -0.00071 0.00633 -0.00365 O22 4 0.749960 0.121894 0.414774 11.00000 0.04296 0.03389 = 0.03115 -0.00532 0.00772 -0.00966 MOLE 3 C41 1 0.921844 -0.129755 0.286355 11.00000 0.03372 0.03720 = 0.03786 0.00357 0.01059 -0.00105 AFIX 43 H41 2 0.937625 -0.090773 0.268884 11.00000 -1.20000 AFIX 0 C42 1 0.949972 -0.187756 0.294148 11.00000 0.03082 0.05355 = 0.02977 0.00524 0.00826 0.00700 AFIX 43 H42 2 0.984367 -0.188435 0.284196 11.00000 -1.20000 AFIX 0 C43 1 0.926318 -0.243908 0.316696 11.00000 0.04146 0.03981 = 0.03065 0.00156 0.00648 0.01121 AFIX 43 H43 2 0.944322 -0.284552 0.322256 11.00000 -1.20000 AFIX 0 C44 1 0.876294 -0.241729 0.331427 11.00000 0.04093 0.02963 = 0.02705 0.00316 0.00652 0.00285 AFIX 43 H44 2 0.859424 -0.280678 0.345823 11.00000 -1.20000 AFIX 0 C45 1 0.851302 -0.181566 0.324752 11.00000 0.03569 0.02684 = 0.01905 -0.00040 0.00584 -0.00351 C46 1 0.797660 -0.173241 0.340084 11.00000 0.03087 0.02950 = 0.01789 -0.00226 0.00105 -0.00277 C47 1 0.768187 -0.224422 0.365838 11.00000 0.04027 0.02557 = 0.02479 -0.00051 0.00246 0.00065 AFIX 43 H47 2 0.781574 -0.267865 0.373363 11.00000 -1.20000 AFIX 0 C48 1 0.719449 -0.211317 0.380253 11.00000 0.03735 0.02545 = 0.02533 -0.00168 0.00245 -0.00760 AFIX 43 H48 2 0.699078 -0.245585 0.399134 11.00000 -1.20000 AFIX 0 C49 1 0.699943 -0.147465 0.367066 11.00000 0.03390 0.03452 = 0.02223 -0.00429 0.00439 -0.00536 AFIX 43 H49 2 0.666339 -0.137271 0.376593 11.00000 -1.20000 AFIX 0 C50 1 0.731418 -0.099517 0.339565 11.00000 0.02871 0.02826 = 0.01670 -0.00208 0.00477 -0.00381 C51 1 0.714978 -0.030388 0.319291 11.00000 0.02948 0.02626 = 0.02144 -0.00140 0.00906 -0.00462 C52 1 0.616058 0.074861 0.314719 11.00000 0.03282 0.04029 = 0.02652 0.00191 0.00375 0.00209 AFIX 43 H52 2 0.592691 0.044492 0.333936 11.00000 -1.20000 AFIX 0 C53 1 0.599414 0.141311 0.298417 11.00000 0.02977 0.03956 = 0.02826 0.00023 0.00539 0.00761 C54 1 0.550380 0.158080 0.315694 11.00000 0.04014 0.05712 = 0.04247 0.00464 0.01456 0.00794 AFIX 43 H54 2 0.529714 0.124854 0.336408 11.00000 -1.20000 AFIX 0 C55 1 0.531872 0.220745 0.303434 11.00000 0.04325 0.06294 = 0.06206 0.01475 0.02058 0.01970 AFIX 43 H55 2 0.498927 0.231263 0.316162 11.00000 -1.20000 AFIX 0 C56 1 0.562149 0.269083 0.271900 11.00000 0.05327 0.04283 = 0.06191 0.00806 0.01902 0.01863 AFIX 43 H56 2 0.549540 0.312842 0.262971 11.00000 -1.20000 AFIX 0 C57 1 0.610002 0.254500 0.253479 11.00000 0.03886 0.04035 = 0.05026 0.00464 0.01071 0.00968 AFIX 43 H57 2 0.629968 0.288307 0.232222 11.00000 -1.20000 AFIX 0 C58 1 0.629854 0.189656 0.265839 11.00000 0.03349 0.03991 = 0.03130 0.00006 0.00738 0.00261 N41 3 0.873770 -0.125582 0.302036 11.00000 0.02824 0.03273 = 0.02893 0.00342 0.00599 0.00177 N42 3 0.779156 -0.112384 0.327725 11.00000 0.03268 0.02106 = 0.02006 -0.00119 0.00287 0.00003 N43 3 0.669132 -0.014080 0.327143 11.00000 0.03043 0.02887 = 0.02863 0.00108 0.00664 0.00129 N44 3 0.660710 0.052661 0.305315 11.00000 0.02847 0.03070 = 0.02614 -0.00202 0.00362 -0.00051 O41 4 0.749088 0.010196 0.293465 11.00000 0.03066 0.02431 = 0.02595 0.00139 0.00542 -0.00210 O42 4 0.676232 0.178374 0.247896 11.00000 0.03489 0.03344 = 0.04859 0.00094 0.01563 0.00597 MOLE 4 C61 1 0.581018 0.128851 0.010546 11.00000 0.03421 0.04299 = 0.05174 0.00751 0.00820 0.00130 AFIX 43 H61 2 0.603257 0.152843 -0.022267 11.00000 -1.20000 AFIX 0 C62 1 0.537952 0.160242 0.028969 11.00000 0.04487 0.04324 = 0.04383 0.00567 0.00333 0.00446 AFIX 43 H62 2 0.530498 0.204385 0.008814 11.00000 -1.20000 AFIX 0 C63 1 0.505896 0.125649 0.077632 11.00000 0.03454 0.04998 = 0.04519 -0.00325 0.00316 0.01053 AFIX 43 H63 2 0.475865 0.145622 0.091982 11.00000 -1.20000 AFIX 0 C64 1 0.518393 0.060945 0.105295 11.00000 0.03333 0.05146 = 0.03378 -0.00173 0.00646 -0.00126 AFIX 43 H64 2 0.496752 0.036174 0.138455 11.00000 -1.20000 AFIX 0 C65 1 0.562612 0.032863 0.084163 11.00000 0.02450 0.04451 = 0.02432 -0.00307 0.00355 -0.00411 C66 1 0.580144 -0.035048 0.112893 11.00000 0.03192 0.03752 = 0.02112 -0.00467 0.00206 -0.00762 C67 1 0.553934 -0.079052 0.161776 11.00000 0.03185 0.04383 = 0.03865 -0.00264 0.01036 -0.00578 AFIX 43 H67 2 0.522350 -0.066848 0.179156 11.00000 -1.20000 AFIX 0 C68 1 0.574512 -0.140552 0.184539 11.00000 0.04050 0.03929 = 0.03917 -0.00018 0.01305 -0.01092 AFIX 43 H68 2 0.557030 -0.170999 0.218016 11.00000 -1.20000 AFIX 0 C69 1 0.620364 -0.158302 0.159075 11.00000 0.04277 0.03172 = 0.03114 -0.00151 0.00302 -0.01023 AFIX 43 H69 2 0.634386 -0.201072 0.172437 11.00000 -1.20000 AFIX 0 C70 1 0.645162 -0.111221 0.113199 11.00000 0.03251 0.03275 = 0.02253 -0.00512 0.00268 -0.00632 C71 1 0.696485 -0.120599 0.087678 11.00000 0.03507 0.02821 = 0.01998 -0.00584 0.00207 -0.00817 C72 1 0.793863 -0.229683 0.099552 11.00000 0.04225 0.02689 = 0.02722 -0.00275 0.00294 -0.00489 AFIX 43 H72 2 0.777649 -0.265599 0.124846 11.00000 -1.20000 AFIX 0 C73 1 0.844226 -0.239855 0.082281 11.00000 0.03620 0.03197 = 0.02340 -0.00168 -0.00133 -0.00072 C74 1 0.867041 -0.302869 0.102994 11.00000 0.04243 0.02731 = 0.03748 0.00158 -0.00334 0.00114 AFIX 43 H74 2 0.847299 -0.337368 0.123104 11.00000 -1.20000 AFIX 0 C75 1 0.916549 -0.315001 0.094708 11.00000 0.04817 0.02947 = 0.04675 0.00426 -0.00274 0.00591 AFIX 43 H75 2 0.930985 -0.357591 0.107705 11.00000 -1.20000 AFIX 0 C76 1 0.945644 -0.263811 0.066820 11.00000 0.04246 0.03320 = 0.02831 -0.00256 -0.00284 0.00866 AFIX 43 H76 2 0.980449 -0.271603 0.062759 11.00000 -1.20000 AFIX 0 C77 1 0.925073 -0.202598 0.045191 11.00000 0.04317 0.03080 = 0.02916 -0.00187 0.00037 0.00219 AFIX 43 H77 2 0.945751 -0.168669 0.026327 11.00000 -1.20000 AFIX 0 C78 1 0.873797 -0.189356 0.050549 11.00000 0.03377 0.02870 = 0.02116 0.00171 -0.00423 0.00491 N61 3 0.593519 0.066593 0.036000 11.00000 0.03369 0.03572 = 0.03303 0.00056 0.00349 0.00070 N62 3 0.625117 -0.051740 0.090109 11.00000 0.03100 0.03227 = 0.02314 -0.00109 0.00377 -0.00536 N63 3 0.719878 -0.176029 0.110473 11.00000 0.03515 0.03124 = 0.03057 -0.00254 0.00522 -0.00232 N64 3 0.768056 -0.174770 0.083376 11.00000 0.03464 0.02705 = 0.02614 -0.00179 0.00254 -0.00135 O61 4 0.715739 -0.070740 0.047261 11.00000 0.03083 0.02631 = 0.02830 0.00106 0.00745 -0.00307 O62 4 0.854375 -0.130605 0.024357 11.00000 0.03701 0.03128 = 0.04522 0.00680 0.00448 0.00628 MOLE 5 O81 4 0.891551 0.114267 -0.177149 11.00000 0.05390 0.10072 = 0.07421 0.02932 -0.00463 -0.04086 O82 4 0.979280 0.098311 -0.176289 11.00000 0.07384 0.04219 = 0.04146 -0.00275 0.01774 0.00919 O83 4 0.942799 0.203936 -0.202040 11.00000 0.04203 0.04274 = 0.03614 0.01067 0.01000 -0.00187 O84 4 0.953197 0.154462 -0.047746 11.00000 0.05847 0.06655 = 0.02757 0.00597 0.01738 0.01018 CL1 5 0.941260 0.142423 -0.150954 11.00000 0.04307 0.04663 = 0.03054 0.00720 0.00802 -0.00644 MOLE 6 PART 1 SAME O81 > CL1 O85A 4 0.555113 -0.285154 0.053348 21.00000 0.06774 0.08697 = 0.06055 -0.01736 0.04105 -0.00868 O86A 4 0.538566 -0.281690 -0.113537 21.00000 0.08215 0.13045 = 0.05651 -0.01584 0.00056 0.01676 O87A 4 0.615195 -0.240720 -0.036200 21.00000 0.14172 0.15491 = 0.15063 -0.07577 0.10500 -0.08907 O88A 4 0.592953 -0.358998 -0.044155 21.00000 0.05507 0.07232 = 0.06657 0.01178 0.02442 0.03650 CL2A 5 0.578564 -0.292220 -0.030046 21.00000 0.04225 0.05814 = 0.03864 -0.00773 0.01025 0.00829 PART 2 SAME O81 > CL1 O85B 4 0.543675 -0.270807 0.020843 -21.00000 0.06774 0.08697 = 0.06055 -0.01736 0.04105 -0.00868 O86B 4 0.568169 -0.331934 -0.105945 -21.00000 0.08215 0.13045 = 0.05651 -0.01584 0.00056 0.01676 O87B 4 0.593270 -0.223634 -0.081832 -21.00000 0.14172 0.15491 = 0.15063 -0.07577 0.10500 -0.08907 O88B 4 0.627936 -0.301263 0.030327 -21.00000 0.05507 0.07232 = 0.06657 0.01178 0.02442 0.03650 CL2B 5 0.582239 -0.282682 -0.034330 -21.00000 0.04225 0.05814 = 0.03864 -0.00773 0.01025 0.00829 MOLE 7 PART 0 C91 1 0.487173 -0.447152 -0.109182 11.00000 0.09855 0.07832 = 0.08419 -0.02592 0.04883 -0.03294 C92 1 0.463203 -0.399885 -0.054465 11.00000 0.09462 0.08448 = 0.07191 -0.02273 0.03279 -0.02611 AFIX 137 H92A 2 0.433443 -0.420210 -0.034313 11.00000 -1.50000 H92B 2 0.452024 -0.361446 -0.095193 11.00000 -1.50000 H92C 2 0.487948 -0.386070 0.003074 11.00000 -1.50000 AFIX 0 N91 3 0.504950 -0.484962 -0.152779 11.00000 0.10442 0.09394 = 0.12498 -0.02994 0.07011 -0.01952 MOLE 8 SAME C91 > N91 C93 1 0.927010 -0.067831 -0.129945 11.00000 0.20158 0.06994 = 0.04217 0.01991 0.04534 0.08026 C94 1 0.946793 -0.034484 -0.045769 11.00000 0.10374 0.07583 = 0.15391 0.03579 0.01709 0.01601 AFIX 137 H94A 2 0.920246 -0.029949 -0.006364 11.00000 -1.50000 H94B 2 0.958264 0.009269 -0.061841 11.00000 -1.50000 H94C 2 0.975955 -0.059031 -0.009173 11.00000 -1.50000 AFIX 0 N93 3 0.904502 -0.097191 -0.188507 11.00000 0.20994 0.06794 = 0.10705 0.01017 0.01774 0.04606 MOLE 9 C95 1 0.670506 0.204724 0.529218 11.00000 0.07559 0.07609 = 0.04282 -0.00457 0.01734 0.01483 AFIX 137 H95A 2 0.690579 0.224481 0.588099 11.00000 -1.50000 H95B 2 0.634243 0.216248 0.524010 11.00000 -1.50000 H95C 2 0.682850 0.221399 0.472321 11.00000 -1.50000 AFIX 0 O95 4 0.676096 0.135043 0.533901 11.00000 0.06533 0.06117 = 0.03677 -0.00055 0.01645 -0.00423 AFIX 147 H95 2 0.698306 0.123389 0.501984 11.00000 -1.50000 AFIX 0 HKLF 4 Covalent radii and connectivity table for s93 in P2(1)/c C 0.770 H 0.320 N 0.700 O 0.660 CL 0.990 MN 1.370 Mn1 - O1 N2 N42 O41 N41 N1 Mn2 - O62 N64 O2 N4 O61 O1 Mn3 - N22 N62 O21 O61 N61 N21 Mn4 - O42 N44 N24 O22 O41 O21 C1 - N1 C2 C2 - C3 C1 C3 - C2 C4 C4 - C3 C5 C5 - N1 C4 C6 C6 - N2 C7 C5 C7 - C6 C8 C8 - C7 C9 C9 - C8 C10 C10 - N2 C9 C11 C11 - N3 O1 C10 C12 - N4 C13 C13 - C14 C18 C12 C14 - C15 C13 C15 - C16 C14 C16 - C15 C17 C17 - C16 C18 C18 - O2 C13 C17 N1 - C1 C5 Mn1 N2 - C10 C6 Mn1 N3 - C11 N4 N4 - C12 N3 Mn2 O1 - C11 Mn1 Mn2 O2 - C18 Mn2 C21 - N21 C22 C22 - C23 C21 C23 - C22 C24 C24 - C23 C25 C25 - N21 C24 C26 C26 - N22 C27 C25 C27 - C28 C26 C28 - C27 C29 C29 - C30 C28 C30 - N22 C29 C31 C31 - N23 O21 C30 C32 - N24 C33 C33 - C38 C34 C32 C34 - C35 C33 C35 - C34 C36 C36 - C37 C35 C37 - C36 C38 C38 - O22 C33 C37 N21 - C21 C25 Mn3 N22 - C30 C26 Mn3 N23 - C31 N24 N24 - C32 N23 Mn4 O21 - C31 Mn3 Mn4 O22 - C38 Mn4 C41 - N41 C42 C42 - C43 C41 C43 - C42 C44 C44 - C43 C45 C45 - N41 C44 C46 C46 - N42 C47 C45 C47 - C48 C46 C48 - C47 C49 C49 - C50 C48 C50 - N42 C49 C51 C51 - N43 O41 C50 C52 - N44 C53 C53 - C58 C54 C52 C54 - C55 C53 C55 - C54 C56 C56 - C57 C55 C57 - C56 C58 C58 - O42 C53 C57 N41 - C41 C45 Mn1 N42 - C46 C50 Mn1 N43 - C51 N44 N44 - C52 N43 Mn4 O41 - C51 Mn4 Mn1 O42 - C58 Mn4 C61 - N61 C62 C62 - C61 C63 C63 - C62 C64 C64 - C65 C63 C65 - N61 C64 C66 C66 - N62 C67 C65 C67 - C68 C66 C68 - C67 C69 C69 - C68 C70 C70 - N62 C69 C71 C71 - N63 O61 C70 C72 - N64 C73 C73 - C78 C72 C74 C74 - C75 C73 C75 - C74 C76 C76 - C77 C75 C77 - C76 C78 C78 - O62 C77 C73 N61 - C61 C65 Mn3 N62 - C70 C66 Mn3 N63 - C71 N64 N64 - C72 N63 Mn2 O61 - C71 Mn2 Mn3 O62 - C78 Mn2 O81 - Cl1 O82 - Cl1 O83 - Cl1 O84 - Cl1 Cl1 - O81 O84 O82 O83 O85A_a - Cl2A_a O86A_a - Cl2A_a O87A_a - Cl2A_a O88A_a - Cl2A_a Cl2A_a - O88A_a O85A_a O86A_a O87A_a O85B_b - Cl2B_b O86B_b - Cl2B_b O87B_b - Cl2B_b O88B_b - Cl2B_b Cl2B_b - O86B_b O85B_b O88B_b O87B_b C91 - N91 C92 C92 - C91 N91 - C91 C93 - N93 C94 C94 - C93 N93 - C93 C95 - O95 O95 - C95 79071 Reflections read, of which 1243 rejected -30 =< h =< 34, -22 =< k =< 26, -18 =< l =< 18, Max. 2-theta = 55.00 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 4 3 1 55.61 0.69 9 3.78 -4 4 2 103.23 0.97 5 16.19 -7 7 2 152.43 2.11 8 11.81 24 1 3 14.74 0.65 6 4.15 -24 0 4 26.94 1.77 2 15.81 24 0 4 2.85 1.00 2 5.26 -25 1 5 13.83 0.63 6 3.51 -25 6 5 18.76 0.93 4 6.16 -5 14 5 73.36 1.66 5 10.11 -5 22 5 6.65 0.94 2 4.77 -28 0 6 2.87 1.00 2 5.26 -24 4 6 32.46 0.89 6 9.54 -26 9 6 14.51 0.90 4 5.41 -13 13 6 31.99 0.94 4 8.22 -1 14 6 71.94 1.78 5 11.77 -14 15 6 7.17 0.96 2 6.88 -12 13 7 21.58 0.88 4 5.44 -14 14 7 16.55 0.88 4 4.78 0 17 7 8.64 0.87 3 4.44 -30 0 8 5.06 1.00 2 7.38 -27 0 8 13.63 1.04 2 16.89 -23 11 8 12.37 0.91 3 5.75 -11 15 8 24.35 0.94 4 6.92 -11 16 8 12.34 1.51 2 8.47 -2 16 8 8.59 0.87 3 4.43 -8 19 8 10.01 0.96 3 6.56 -18 12 9 11.33 1.50 2 7.90 -1 17 9 6.37 0.95 2 6.32 -15 18 9 8.68 0.91 3 4.65 -1 19 10 4.08 0.95 2 4.74 -8 18 11 6.35 1.00 2 7.36 31 Inconsistent equivalents 16946 Unique reflections, of which 0 suppressed R(int) = 0.1192 R(sigma) = 0.1270 Friedel opposites merged Maximum memory for data reduction = 8788 / 168918 Default effective X-H distances for T = -153.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. Least-squares cycle 1 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 1 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 0.0742 0.0200 SAME/SADI C91 C92 C93 C94 0.1205 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1785 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1319 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 0.056 OSF 2 0.56408 0.00413 0.002 FVAR 2 Mean shift/esd = 0.001 Maximum = 0.098 for tors H92A Max. shift = 0.004 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 2 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 2 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 0.0742 0.0200 SAME/SADI C91 C92 C93 C94 0.1205 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1785 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1320 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 -0.002 OSF 2 0.56409 0.00413 0.002 FVAR 2 Mean shift/esd = 0.001 Maximum = 0.120 for tors H92A Max. shift = 0.005 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 3 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 3 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 0.0743 0.0200 SAME/SADI C91 C92 C93 C94 0.1204 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1785 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1320 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 0.000 OSF 2 0.56409 0.00413 0.001 FVAR 2 Mean shift/esd = 0.001 Maximum = 0.108 for tors H92A Max. shift = 0.005 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 4 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 4 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 0.0743 0.0200 SAME/SADI C91 C92 C93 C94 0.1204 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1785 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1320 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 0.000 OSF 2 0.56410 0.00413 0.002 FVAR 2 Mean shift/esd = 0.001 Maximum = 0.097 for tors H92A Max. shift = 0.004 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 5 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 5 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 0.0743 0.0200 SAME/SADI C91 C92 C93 C94 0.1204 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1784 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1320 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 0.000 OSF 2 0.56410 0.00413 0.001 FVAR 2 Mean shift/esd = 0.001 Maximum = 0.087 for tors H92A Max. shift = 0.004 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 6 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 6 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 0.0744 0.0200 SAME/SADI C91 C92 C93 C94 0.1204 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1784 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1321 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 -0.002 OSF 2 0.56411 0.00413 0.001 FVAR 2 Mean shift/esd = 0.001 Maximum = 0.078 for tors H92A Max. shift = 0.004 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 7 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 7 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint 0.0744 0.0200 SAME/SADI C91 C92 C93 C94 0.1204 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1784 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1321 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 -0.002 OSF 2 0.56411 0.00413 0.001 FVAR 2 Mean shift/esd = 0.001 Maximum = 0.070 for tors H92A Max. shift = 0.003 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 8 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 8 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint 0.0744 0.0200 SAME/SADI C91 C92 C93 C94 0.1204 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1784 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1321 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 0.000 OSF 2 0.56412 0.00413 0.001 FVAR 2 Mean shift/esd = 0.001 Maximum = 0.063 for tors H92A Max. shift = 0.003 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 9 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 9 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint 0.0744 0.0200 SAME/SADI C91 C92 C93 C94 0.1204 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1784 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1321 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 0.000 OSF 2 0.56412 0.00413 0.001 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.057 for tors H92A Max. shift = 0.003 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 10 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 10 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint 0.0745 0.0200 SAME/SADI C91 C92 C93 C94 0.1204 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1784 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1322 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 0.000 OSF 2 0.56412 0.00413 0.001 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.051 for tors H92A Max. shift = 0.002 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 11 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 11 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint 0.0745 0.0200 SAME/SADI C91 C92 C93 C94 0.1204 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1784 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1322 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 0.002 OSF 2 0.56413 0.00413 0.001 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.046 for tors H92A Max. shift = 0.002 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 12 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 12 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint 0.0745 0.0200 SAME/SADI C91 C92 C93 C94 0.1204 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1784 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1322 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 0.000 OSF 2 0.56413 0.00413 0.001 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.041 for tors H92A Max. shift = 0.002 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 13 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 13 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint 0.0745 0.0200 SAME/SADI C91 C92 C93 C94 0.1203 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1784 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1322 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 -0.002 OSF 2 0.56413 0.00413 0.001 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.037 for tors H92A Max. shift = 0.002 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 14 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 14 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint 0.0745 0.0200 SAME/SADI C91 C92 C93 C94 0.1203 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1783 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1322 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 -0.001 OSF 2 0.56414 0.00413 0.001 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.033 for tors H92A Max. shift = 0.002 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 15 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 15 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint 0.0745 0.0200 SAME/SADI C91 C92 C93 C94 0.1203 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1783 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1322 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 0.002 OSF 2 0.56414 0.00413 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.030 for tors H92A Max. shift = 0.001 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 16 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 16 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint 0.0745 0.0200 SAME/SADI C91 C92 C93 C94 0.1203 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1783 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1322 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 -0.001 OSF 2 0.56414 0.00413 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.027 for tors H92A Max. shift = 0.001 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 17 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 17 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 17 Observed Target Error Sigma Restraint 0.0745 0.0200 SAME/SADI C91 C92 C93 C94 0.1203 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1783 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1322 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 -0.001 OSF 2 0.56414 0.00413 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.024 for tors H92A Max. shift = 0.001 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 18 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 18 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 18 Observed Target Error Sigma Restraint 0.0746 0.0200 SAME/SADI C91 C92 C93 C94 0.1203 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1783 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1322 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 0.000 OSF 2 0.56414 0.00413 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.022 for tors H92A Max. shift = 0.001 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 19 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 19 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 19 Observed Target Error Sigma Restraint 0.0746 0.0200 SAME/SADI C91 C92 C93 C94 0.1203 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1783 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1323 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 -0.001 OSF 2 0.56414 0.00413 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.019 for tors H92A Max. shift = 0.001 A for H92B Max. dU = 0.000 for O87A_a Least-squares cycle 20 Maximum vector length = 456 Memory required = 11692 / 1599192 wR2 = 0.1566 before cycle 20 for 16946 data and 1083 / 1083 parameters Disagreeable restraints before cycle 20 Observed Target Error Sigma Restraint 0.0746 0.0200 SAME/SADI C91 C92 C93 C94 0.1203 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1783 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1323 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 20 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06092 0.00008 0.001 OSF 2 0.56415 0.00413 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.018 for tors H92A Max. shift = 0.001 A for H92B Max. dU = 0.000 for N93 Largest correlation matrix elements -0.982 z Cl2B_b / z Cl2A_a -0.876 y O85B_b / U22 O85A_a -0.849 x Cl2B_b / U12 Cl2A_a -0.981 x Cl2B_b / x Cl2A_a -0.870 x Cl2B_b / U11 Cl2A_a 0.844 U12 Cl2A_a / x Cl2A_a -0.968 y Cl2B_b / y Cl2A_a 0.869 U11 Cl2A_a / x Cl2A_a 0.839 z O85B_b / U33 O85A_a -0.946 y Cl2B_b / U22 Cl2A_a 0.865 x O85B_b / U11 O85A_a 0.819 x O85B_b / U13 O85A_a 0.943 U22 Cl2A_a / y Cl2A_a -0.863 x O85B_b / x O85A_a 0.804 x O87B_b / U11 O87A_a -0.889 y O85B_b / y O85A_a 0.862 U13 O85A_a / U11 O85A_a -0.798 U23 O85A_a / U22 O85A_a -0.880 z Cl2B_b / U23 Cl2A_a 0.861 U22 O85A_a / y O85A_a 0.791 y O85B_b / U23 O85A_a 0.877 U23 Cl2A_a / z Cl2A_a -0.849 U11 O85A_a / x O85A_a 0.791 z O87B_b / U33 O87A_a Idealized hydrogen atom generation before cycle 21 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 0.8400 -0.0499 0.5231 43 0.950 0.000 C1 N1 C2 H2 0.8929 -0.0178 0.6659 43 0.950 0.000 C2 C3 C1 H3 0.9590 0.0564 0.6596 43 0.950 0.000 C3 C2 C4 H4 0.9708 0.0971 0.5093 43 0.950 0.000 C4 C3 C5 H7 0.9680 0.1417 0.3610 43 0.950 0.000 C7 C6 C8 H8 0.9651 0.1737 0.2002 43 0.950 0.000 C8 C7 C9 H9 0.9077 0.1201 0.0755 43 0.950 0.000 C9 C8 C10 H12 0.8212 0.0337 -0.1632 43 0.950 0.000 C12 N4 C13 H14 0.7914 0.0180 -0.3269 43 0.950 0.000 C14 C15 C13 H15 0.7453 -0.0403 -0.4590 43 0.950 0.000 C15 C16 C14 H16 0.7052 -0.1384 -0.4313 43 0.950 0.000 C16 C15 C17 H17 0.7075 -0.1777 -0.2751 43 0.950 0.000 C17 C16 C18 H21 0.6054 -0.0950 -0.1287 43 0.950 0.000 C21 N21 C22 H22 0.5841 -0.1223 -0.2930 43 0.950 0.000 C22 C23 C21 H23 0.6078 -0.0508 -0.4061 43 0.950 0.000 C23 C22 C24 H24 0.6577 0.0416 -0.3533 43 0.950 0.000 C24 C23 C25 H27 0.7120 0.1216 -0.2899 43 0.950 0.000 C27 C28 C26 H28 0.7711 0.1973 -0.2079 43 0.950 0.000 C28 C27 C29 H29 0.7887 0.1999 -0.0376 43 0.950 0.000 C29 C30 C28 H32 0.8396 0.2036 0.2620 43 0.950 0.000 C32 N24 C33 H34 0.8917 0.2357 0.4051 43 0.950 0.000 C34 C35 C33 H35 0.9134 0.2394 0.5736 43 0.950 0.000 C35 C34 C36 H36 0.8612 0.1879 0.6664 43 0.950 0.000 C36 C37 C35 H37 0.7871 0.1349 0.5948 43 0.950 0.000 C37 C36 C38 H41 0.9376 -0.0908 0.2689 43 0.950 0.000 C41 N41 C42 H42 0.9844 -0.1884 0.2842 43 0.950 0.000 C42 C43 C41 H43 0.9443 -0.2846 0.3223 43 0.950 0.000 C43 C42 C44 H44 0.8594 -0.2807 0.3458 43 0.950 0.000 C44 C43 C45 H47 0.7816 -0.2679 0.3734 43 0.950 0.000 C47 C48 C46 H48 0.6991 -0.2456 0.3991 43 0.950 0.000 C48 C47 C49 H49 0.6663 -0.1373 0.3766 43 0.950 0.000 C49 C50 C48 H52 0.5927 0.0445 0.3339 43 0.950 0.000 C52 N44 C53 H54 0.5297 0.1249 0.3364 43 0.950 0.000 C54 C55 C53 H55 0.4989 0.2313 0.3162 43 0.950 0.000 C55 C54 C56 H56 0.5495 0.3128 0.2630 43 0.950 0.000 C56 C57 C55 H57 0.6300 0.2883 0.2322 43 0.950 0.000 C57 C56 C58 H61 0.6033 0.1528 -0.0223 43 0.950 0.000 C61 N61 C62 H62 0.5305 0.2044 0.0088 43 0.950 0.000 C62 C61 C63 H63 0.4759 0.1456 0.0920 43 0.950 0.000 C63 C62 C64 H64 0.4967 0.0362 0.1384 43 0.950 0.000 C64 C65 C63 H67 0.5223 -0.0668 0.1792 43 0.950 0.000 C67 C68 C66 H68 0.5570 -0.1710 0.2180 43 0.950 0.000 C68 C67 C69 H69 0.6344 -0.2011 0.1724 43 0.950 0.000 C69 C68 C70 H72 0.7776 -0.2656 0.1248 43 0.950 0.000 C72 N64 C73 H74 0.8473 -0.3374 0.1231 43 0.950 0.000 C74 C75 C73 H75 0.9310 -0.3576 0.1077 43 0.950 0.000 C75 C74 C76 H76 0.9805 -0.2716 0.0628 43 0.950 0.000 C76 C77 C75 H77 0.9458 -0.1687 0.0263 43 0.950 0.000 C77 C76 C78 H92A 0.4346 -0.4210 -0.0312 137 0.980 0.000 C92 C91 H92A H92B 0.4503 -0.3626 -0.0963 137 0.980 0.000 C92 C91 H92A H92C 0.4885 -0.3842 0.0010 137 0.980 0.000 C92 C91 H92A H94A 0.9203 -0.0300 -0.0063 137 0.980 0.000 C94 C93 H94A H94B 0.9582 0.0093 -0.0619 137 0.980 0.000 C94 C93 H94A H94C 0.9760 -0.0590 -0.0092 137 0.980 0.000 C94 C93 H94A H95A 0.6906 0.2245 0.5881 137 0.980 0.000 C95 O95 H95A H95B 0.6342 0.2162 0.5241 137 0.980 0.000 C95 O95 H95A H95C 0.6828 0.2214 0.4723 137 0.980 0.000 C95 O95 H95A H95 0.6983 0.1234 0.5020 147 0.840 0.000 O95 C95 H95 s93 in P2(1)/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Mn1 0.82632 -0.03282 0.28895 1.00000 0.02825 0.02410 0.02527 0.00012 0.00585 -0.00368 0.02578 0.00109 0.00002 0.00003 0.00004 0.00000 0.00035 0.00032 0.00032 0.00025 0.00026 0.00027 0.00015 Mn2 0.78653 -0.09506 0.01551 1.00000 0.03402 0.02711 0.02354 -0.00354 0.00151 0.00272 0.02875 0.00111 0.00002 0.00003 0.00004 0.00000 0.00038 0.00033 0.00032 0.00026 0.00027 0.00028 0.00016 Mn3 0.66695 0.01655 0.01515 1.00000 0.03079 0.02887 0.02732 0.00123 0.00791 -0.00306 0.02868 0.00114 0.00002 0.00003 0.00004 0.00000 0.00036 0.00034 0.00034 0.00026 0.00028 0.00028 0.00016 Mn4 0.71872 0.10270 0.27354 1.00000 0.02958 0.02704 0.02611 -0.00217 0.00539 0.00145 0.02757 0.00111 0.00002 0.00003 0.00004 0.00000 0.00036 0.00033 0.00033 0.00026 0.00027 0.00028 0.00016 C1 0.86659 -0.01902 0.52036 1.00000 0.04644 0.04111 0.02712 0.00204 0.00735 0.00594 0.03818 0.00869 0.00019 0.00023 0.00030 0.00000 0.00289 0.00267 0.00241 0.00197 0.00212 0.00223 0.00110 H1 0.84004 -0.04989 0.52314 1.00000 0.04582 0.00000 0.00000 C2 0.89798 -0.00064 0.60554 1.00000 0.06269 0.04941 0.02646 0.00483 0.00786 0.00689 0.04628 0.00948 0.00021 0.00025 0.00033 0.00000 0.00349 0.00300 0.00250 0.00211 0.00238 0.00269 0.00126 H2 0.89287 -0.01783 0.66590 1.00000 0.05553 0.00000 0.00000 C3 0.93680 0.04300 0.60159 1.00000 0.05628 0.05348 0.02747 -0.00966 -0.00717 0.00669 0.04775 0.00907 0.00021 0.00025 0.00033 0.00000 0.00333 0.00311 0.00256 0.00224 0.00233 0.00274 0.00130 H3 0.95903 0.05642 0.65959 1.00000 0.05730 0.00000 0.00000 C4 0.94358 0.06748 0.51316 1.00000 0.04573 0.04883 0.03082 -0.00785 -0.00081 -0.00348 0.04287 0.00831 0.00019 0.00024 0.00031 0.00000 0.00300 0.00297 0.00257 0.00217 0.00222 0.00237 0.00119 H4 0.97078 0.09714 0.50930 1.00000 0.05144 0.00000 0.00000 C5 0.90974 0.04777 0.42989 1.00000 0.03160 0.03034 0.02973 -0.00414 0.00592 0.00352 0.03055 0.00759 0.00016 0.00020 0.00029 0.00000 0.00243 0.00225 0.00231 0.00182 0.00193 0.00195 0.00097 C6 0.91313 0.07177 0.33143 1.00000 0.03027 0.02681 0.03470 -0.00308 0.00738 -0.00448 0.03044 0.00747 0.00016 0.00020 0.00030 0.00000 0.00239 0.00221 0.00236 0.00184 0.00195 0.00191 0.00096 C7 0.94489 0.12072 0.31012 1.00000 0.03545 0.03755 0.04086 -0.00947 0.00550 -0.01098 0.03819 0.00799 0.00017 0.00022 0.00033 0.00000 0.00266 0.00256 0.00271 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0.00204 0.00100 C54 0.55038 0.15808 0.31570 1.00000 0.04015 0.05713 0.04248 0.00461 0.01456 0.00794 0.04570 0.00940 0.00018 0.00026 0.00034 0.00000 0.00284 0.00327 0.00278 0.00236 0.00225 0.00251 0.00121 H54 0.52972 0.12486 0.33642 1.00000 0.05484 0.00000 0.00000 C55 0.53187 0.22075 0.30343 1.00000 0.04328 0.06290 0.06209 0.01470 0.02059 0.01971 0.05470 0.01082 0.00020 0.00028 0.00038 0.00000 0.00309 0.00364 0.00342 0.00280 0.00263 0.00276 0.00141 H55 0.49893 0.23127 0.31616 1.00000 0.06564 0.00000 0.00000 C56 0.56215 0.26908 0.27190 1.00000 0.05331 0.04282 0.06194 0.00812 0.01909 0.01866 0.05162 0.01015 0.00020 0.00026 0.00037 0.00000 0.00337 0.00292 0.00338 0.00252 0.00271 0.00260 0.00133 H56 0.54954 0.31283 0.26296 1.00000 0.06195 0.00000 0.00000 C57 0.61000 0.25450 0.25348 1.00000 0.03883 0.04032 0.05028 0.00465 0.01070 0.00967 0.04285 0.00903 0.00018 0.00024 0.00034 0.00000 0.00283 0.00273 0.00295 0.00223 0.00230 0.00226 0.00116 H57 0.62997 0.28831 0.23222 1.00000 0.05142 0.00000 0.00000 C58 0.62986 0.18966 0.26584 1.00000 0.03349 0.03994 0.03129 0.00005 0.00737 0.00258 0.03475 0.00807 0.00017 0.00022 0.00030 0.00000 0.00257 0.00263 0.00237 0.00195 0.00199 0.00212 0.00103 N41 0.87377 -0.12558 0.30204 1.00000 0.02820 0.03275 0.02892 0.00342 0.00598 0.00176 0.02989 0.00620 0.00013 0.00017 0.00023 0.00000 0.00200 0.00200 0.00187 0.00150 0.00154 0.00158 0.00080 N42 0.77916 -0.11238 0.32772 1.00000 0.03266 0.02105 0.02006 -0.00119 0.00286 0.00003 0.02488 0.00569 0.00013 0.00015 0.00022 0.00000 0.00204 0.00173 0.00166 0.00132 0.00146 0.00149 0.00074 N43 0.66913 -0.01408 0.32714 1.00000 0.03043 0.02888 0.02860 0.00110 0.00663 0.00130 0.02917 0.00609 0.00013 0.00016 0.00023 0.00000 0.00204 0.00187 0.00186 0.00147 0.00155 0.00158 0.00078 N44 0.66071 0.05266 0.30532 1.00000 0.02849 0.03070 0.02613 -0.00203 0.00361 -0.00053 0.02865 0.00597 0.00013 0.00016 0.00023 0.00000 0.00198 0.00188 0.00180 0.00148 0.00151 0.00159 0.00077 O41 0.74909 0.01020 0.29346 1.00000 0.03066 0.02432 0.02595 0.00139 0.00543 -0.00210 0.02697 0.00473 0.00010 0.00013 0.00018 0.00000 0.00158 0.00143 0.00146 0.00114 0.00121 0.00125 0.00062 O42 0.67623 0.17837 0.24790 1.00000 0.03486 0.03347 0.04857 0.00094 0.01561 0.00598 0.03796 0.00555 0.00011 0.00014 0.00022 0.00000 0.00181 0.00169 0.00187 0.00139 0.00146 0.00138 0.00073 C61 0.58102 0.12885 0.01055 1.00000 0.03422 0.04297 0.05172 0.00750 0.00819 0.00131 0.04297 0.00880 0.00018 0.00024 0.00035 0.00000 0.00273 0.00284 0.00298 0.00228 0.00229 0.00225 0.00116 H61 0.60325 0.15284 -0.02228 1.00000 0.05157 0.00000 0.00000 C62 0.53795 0.16024 0.02898 1.00000 0.04484 0.04324 0.04385 0.00569 0.00335 0.00444 0.04466 0.00882 0.00019 0.00025 0.00034 0.00000 0.00297 0.00283 0.00283 0.00226 0.00237 0.00242 0.00120 H62 0.53050 0.20439 0.00883 1.00000 0.05359 0.00000 0.00000 C63 0.50589 0.12565 0.07764 1.00000 0.03453 0.05002 0.04516 -0.00326 0.00312 0.01055 0.04383 0.00865 0.00018 0.00024 0.00034 0.00000 0.00273 0.00304 0.00284 0.00234 0.00225 0.00234 0.00119 H63 0.47586 0.14562 0.09198 1.00000 0.05260 0.00000 0.00000 C64 0.51839 0.06095 0.10529 1.00000 0.03335 0.05143 0.03380 -0.00173 0.00649 -0.00127 0.03952 0.00815 0.00017 0.00024 0.00031 0.00000 0.00264 0.00298 0.00249 0.00216 0.00205 0.00228 0.00111 H64 0.49675 0.03617 0.13844 1.00000 0.04742 0.00000 0.00000 C65 0.56261 0.03286 0.08416 1.00000 0.02449 0.04452 0.02431 -0.00307 0.00353 -0.00409 0.03125 0.00742 0.00016 0.00022 0.00028 0.00000 0.00226 0.00263 0.00216 0.00188 0.00180 0.00200 0.00098 C66 0.58015 -0.03505 0.11289 1.00000 0.03193 0.03752 0.02112 -0.00468 0.00207 -0.00762 0.03059 0.00723 0.00016 0.00021 0.00028 0.00000 0.00244 0.00246 0.00208 0.00178 0.00183 0.00200 0.00097 C67 0.55393 -0.07905 0.16177 1.00000 0.03188 0.04385 0.03864 -0.00263 0.01037 -0.00581 0.03764 0.00792 0.00017 0.00023 0.00031 0.00000 0.00257 0.00275 0.00254 0.00211 0.00207 0.00214 0.00108 H67 0.52235 -0.06685 0.17915 1.00000 0.04517 0.00000 0.00000 C68 0.57451 -0.14055 0.18454 1.00000 0.04052 0.03926 0.03919 -0.00019 0.01309 -0.01090 0.03893 0.00810 0.00018 0.00023 0.00032 0.00000 0.00280 0.00268 0.00260 0.00209 0.00215 0.00223 0.00109 H68 0.55703 -0.17100 0.21802 1.00000 0.04672 0.00000 0.00000 C69 0.62036 -0.15830 0.15908 1.00000 0.04277 0.03174 0.03113 -0.00151 0.00304 -0.01024 0.03575 0.00746 0.00017 0.00022 0.00030 0.00000 0.00277 0.00241 0.00237 0.00189 0.00207 0.00211 0.00106 H69 0.63438 -0.20107 0.17244 1.00000 0.04289 0.00000 0.00000 C70 0.64516 -0.11122 0.11320 1.00000 0.03252 0.03275 0.02254 -0.00514 0.00269 -0.00634 0.02961 0.00709 0.00016 0.00021 0.00028 0.00000 0.00244 0.00240 0.00210 0.00178 0.00181 0.00197 0.00096 C71 0.69648 -0.12060 0.08768 1.00000 0.03506 0.02821 0.01999 -0.00584 0.00207 -0.00818 0.02818 0.00694 0.00016 0.00020 0.00027 0.00000 0.00246 0.00229 0.00203 0.00171 0.00179 0.00196 0.00094 C72 0.79386 -0.22968 0.09955 1.00000 0.04224 0.02690 0.02721 -0.00274 0.00292 -0.00491 0.03261 0.00742 0.00017 0.00020 0.00029 0.00000 0.00270 0.00228 0.00224 0.00179 0.00196 0.00204 0.00100 H72 0.77764 -0.26560 0.12483 1.00000 0.03913 0.00000 0.00000 C73 0.84423 -0.23985 0.08229 1.00000 0.03620 0.03197 0.02339 -0.00167 -0.00134 -0.00070 0.03145 0.00745 0.00017 0.00021 0.00028 0.00000 0.00254 0.00231 0.00213 0.00178 0.00187 0.00199 0.00098 C74 0.86704 -0.30287 0.10300 1.00000 0.04243 0.02730 0.03751 0.00160 -0.00334 0.00113 0.03720 0.00800 0.00018 0.00021 0.00031 0.00000 0.00287 0.00228 0.00256 0.00191 0.00214 0.00209 0.00108 H74 0.84730 -0.33736 0.12312 1.00000 0.04464 0.00000 0.00000 C75 0.91655 -0.31500 0.09471 1.00000 0.04819 0.02947 0.04676 0.00425 -0.00274 0.00592 0.04303 0.00851 0.00019 0.00023 0.00034 0.00000 0.00311 0.00247 0.00290 0.00213 0.00237 0.00228 0.00119 H75 0.93098 -0.35759 0.10770 1.00000 0.05164 0.00000 0.00000 C76 0.94565 -0.26381 0.06683 1.00000 0.04244 0.03318 0.02835 -0.00256 -0.00283 0.00866 0.03592 0.00783 0.00018 0.00021 0.00029 0.00000 0.00277 0.00245 0.00230 0.00189 0.00202 0.00214 0.00107 H76 0.98045 -0.27160 0.06277 1.00000 0.04311 0.00000 0.00000 C77 0.92507 -0.20260 0.04519 1.00000 0.04317 0.03079 0.02916 -0.00187 0.00037 0.00220 0.03524 0.00788 0.00018 0.00021 0.00029 0.00000 0.00279 0.00236 0.00232 0.00184 0.00202 0.00208 0.00104 H77 0.94575 -0.16867 0.02633 1.00000 0.04228 0.00000 0.00000 C78 0.87380 -0.18936 0.05055 1.00000 0.03376 0.02869 0.02114 0.00169 -0.00426 0.00489 0.02912 0.00729 0.00016 0.00020 0.00027 0.00000 0.00247 0.00227 0.00209 0.00171 0.00182 0.00195 0.00095 N61 0.59352 0.06659 0.03600 1.00000 0.03368 0.03571 0.03301 0.00054 0.00348 0.00071 0.03452 0.00641 0.00014 0.00017 0.00025 0.00000 0.00210 0.00212 0.00197 0.00164 0.00166 0.00173 0.00085 N62 0.62512 -0.05174 0.09011 1.00000 0.03099 0.03226 0.02314 -0.00110 0.00375 -0.00537 0.02898 0.00589 0.00013 0.00017 0.00023 0.00000 0.00201 0.00197 0.00177 0.00149 0.00151 0.00163 0.00078 N63 0.71988 -0.17603 0.11047 1.00000 0.03517 0.03123 0.03059 -0.00254 0.00521 -0.00232 0.03247 0.00612 0.00014 0.00017 0.00024 0.00000 0.00213 0.00203 0.00196 0.00155 0.00163 0.00167 0.00083 N64 0.76806 -0.17477 0.08338 1.00000 0.03462 0.02703 0.02615 -0.00178 0.00255 -0.00136 0.02970 0.00594 0.00013 0.00016 0.00023 0.00000 0.00209 0.00190 0.00183 0.00147 0.00155 0.00162 0.00080 O61 0.71574 -0.07074 0.04726 1.00000 0.03083 0.02631 0.02829 0.00107 0.00744 -0.00306 0.02824 0.00482 0.00010 0.00013 0.00018 0.00000 0.00161 0.00151 0.00148 0.00118 0.00125 0.00125 0.00063 O62 0.85437 -0.13060 0.02436 1.00000 0.03698 0.03126 0.04525 0.00679 0.00448 0.00628 0.03827 0.00547 0.00011 0.00014 0.00021 0.00000 0.00179 0.00167 0.00183 0.00138 0.00145 0.00139 0.00074 O81 0.89155 0.11427 -0.17715 1.00000 0.05384 0.10070 0.07425 0.02932 -0.00465 -0.04082 0.07850 0.00693 0.00014 0.00022 0.00029 0.00000 0.00246 0.00333 0.00272 0.00241 0.00208 0.00237 0.00135 O82 0.97928 0.09831 -0.17628 1.00000 0.07384 0.04219 0.04144 -0.00276 0.01774 0.00918 0.05160 0.00636 0.00014 0.00016 0.00022 0.00000 0.00254 0.00193 0.00189 0.00152 0.00175 0.00181 0.00089 O83 0.94280 0.20394 -0.20204 1.00000 0.04204 0.04276 0.03611 0.01065 0.00999 -0.00187 0.03997 0.00563 0.00012 0.00015 0.00021 0.00000 0.00186 0.00181 0.00171 0.00142 0.00142 0.00149 0.00075 O84 0.95320 0.15447 -0.04774 1.00000 0.05842 0.06655 0.02756 0.00594 0.01734 0.01017 0.04964 0.00627 0.00013 0.00017 0.00020 0.00000 0.00220 0.00234 0.00170 0.00152 0.00154 0.00182 0.00088 Cl1 0.94126 0.14242 -0.15095 1.00000 0.04307 0.04662 0.03055 0.00720 0.00802 -0.00645 0.03995 0.00207 0.00004 0.00006 0.00008 0.00000 0.00068 0.00067 0.00058 0.00050 0.00050 0.00055 0.00028 O85A_a 0.55512 -0.28516 0.05336 0.56415 0.06767 0.08699 0.06040 -0.01730 0.04095 -0.00868 0.06789 0.03684 0.00063 0.00097 0.00083 0.00413 0.00747 0.00877 0.00851 0.00681 0.00720 0.00489 0.00376 O86A_a 0.53856 -0.28169 -0.11354 0.56415 0.08218 0.13041 0.05647 -0.01582 0.00066 0.01668 0.09135 0.01466 0.00031 0.00048 0.00051 0.00413 0.00528 0.00686 0.00355 0.00426 0.00365 0.00406 0.00218 O87A_a 0.61519 -0.24073 -0.03619 0.56415 0.14211 0.15508 0.15097 -0.07592 0.10536 -0.08930 0.13916 0.02663 0.00071 0.00089 0.00129 0.00413 0.01664 0.01083 0.01804 0.01032 0.01302 0.01147 0.00811 O88A_a 0.59295 -0.35900 -0.04416 0.56415 0.05513 0.07229 0.06647 0.01175 0.02439 0.03652 0.06294 0.01422 0.00026 0.00033 0.00051 0.00413 0.00346 0.00378 0.00366 0.00269 0.00283 0.00284 0.00147 Cl2A_a 0.57856 -0.29223 -0.03005 0.56415 0.04223 0.05810 0.03864 -0.00772 0.01025 0.00826 0.04599 0.02008 0.00045 0.00056 0.00081 0.00413 0.00153 0.00288 0.00103 0.00155 0.00101 0.00183 0.00129 O85B_b 0.54368 -0.27080 0.02084 0.43585 0.06767 0.08699 0.06040 -0.01730 0.04095 -0.00868 0.06789 0.05098 0.00086 0.00132 0.00125 0.00413 0.00747 0.00877 0.00851 0.00681 0.00720 0.00489 0.00376 O86B_b 0.56818 -0.33193 -0.10593 0.43585 0.08218 0.13041 0.05647 -0.01582 0.00066 0.01668 0.09135 0.01840 0.00043 0.00064 0.00071 0.00413 0.00528 0.00686 0.00355 0.00426 0.00365 0.00406 0.00218 O87B_b 0.59328 -0.22363 -0.08183 0.43585 0.14211 0.15508 0.15097 -0.07592 0.10536 -0.08930 0.13916 0.04114 0.00100 0.00105 0.00179 0.00413 0.01664 0.01083 0.01804 0.01032 0.01302 0.01147 0.00811 O88B_b 0.62794 -0.30126 0.03033 0.43585 0.05513 0.07229 0.06647 0.01175 0.02439 0.03652 0.06294 0.01754 0.00031 0.00046 0.00060 0.00413 0.00346 0.00378 0.00366 0.00269 0.00283 0.00284 0.00147 Cl2B_b 0.58225 -0.28267 -0.03433 0.43585 0.04223 0.05810 0.03864 -0.00772 0.01025 0.00826 0.04599 0.02655 0.00059 0.00075 0.00107 0.00413 0.00153 0.00288 0.00103 0.00155 0.00101 0.00183 0.00129 C91 0.48717 -0.44715 -0.10920 1.00000 0.09864 0.07846 0.08422 -0.02606 0.04888 -0.03306 0.08296 0.01240 0.00029 0.00036 0.00050 0.00000 0.00544 0.00471 0.00479 0.00392 0.00423 0.00418 0.00211 C92 0.46320 -0.39988 -0.05447 1.00000 0.09453 0.08449 0.07186 -0.02261 0.03267 -0.02588 0.08141 0.01174 0.00027 0.00035 0.00046 0.00000 0.00516 0.00479 0.00419 0.00363 0.00376 0.00404 0.00200 H92A 0.43463 -0.42095 -0.03118 1.00000 0.12211 0.00000 0.00000 H92B 0.45028 -0.36258 -0.09631 1.00000 0.12211 0.00000 0.00000 H92C 0.48849 -0.38419 0.00105 1.00000 0.12211 0.00000 0.00000 N91 0.50496 -0.48497 -0.15276 1.00000 0.10446 0.09402 0.12500 -0.03005 0.07019 -0.01957 0.10145 0.01236 0.00025 0.00033 0.00050 0.00000 0.00494 0.00471 0.00537 0.00401 0.00423 0.00377 0.00210 C93 0.92701 -0.06784 -0.12994 1.00000 0.20157 0.07000 0.04216 0.01995 0.04539 0.08033 0.10166 0.02129 0.00043 0.00040 0.00052 0.00000 0.01027 0.00532 0.00398 0.00344 0.00519 0.00605 0.00346 C94 0.94679 -0.03449 -0.04579 1.00000 0.10385 0.07583 0.15379 0.03572 0.01707 0.01595 0.11215 0.01625 0.00032 0.00038 0.00069 0.00000 0.00633 0.00531 0.00863 0.00561 0.00594 0.00463 0.00295 H94A 0.92026 -0.02999 -0.00635 1.00000 0.16822 0.00000 0.00000 H94B 0.95823 0.00928 -0.06187 1.00000 0.16822 0.00000 0.00000 H94C 0.97598 -0.05901 -0.00922 1.00000 0.16822 0.00000 0.00000 N93 0.90450 -0.09719 -0.18851 1.00000 0.20966 0.06807 0.10687 0.01013 0.01766 0.04602 0.12986 0.01650 0.00037 0.00035 0.00059 0.00000 0.00930 0.00467 0.00607 0.00414 0.00610 0.00513 0.00309 C95 0.67050 0.20472 0.52922 1.00000 0.07550 0.07609 0.04279 -0.00457 0.01727 0.01477 0.06401 0.01120 0.00024 0.00030 0.00039 0.00000 0.00417 0.00422 0.00314 0.00278 0.00287 0.00332 0.00159 H95A 0.69061 0.22449 0.58806 1.00000 0.09601 0.00000 0.00000 H95B 0.63424 0.21625 0.52410 1.00000 0.09601 0.00000 0.00000 H95C 0.68280 0.22139 0.47227 1.00000 0.09601 0.00000 0.00000 O95 0.67609 0.13505 0.53390 1.00000 0.06534 0.06117 0.03679 -0.00056 0.01645 -0.00423 0.05355 0.00662 0.00015 0.00018 0.00023 0.00000 0.00258 0.00237 0.00197 0.00164 0.00168 0.00190 0.00091 H95 0.69833 0.12340 0.50204 1.00000 0.08032 0.00000 0.00000 Final Structure Factor Calculation for s93 in P2(1)/c Total number of l.s. parameters = 1083 Maximum vector length = 511 Memory required = 10609 / 25039 wR2 = 0.1566 before cycle 21 for 16946 data and 0 / 1083 parameters Disagreeable restraints before cycle 21 Observed Target Error Sigma Restraint 0.0746 0.0200 SAME/SADI C91 C92 C93 C94 0.1203 0.0400 SAME/SADI O82 O84 O86A_a O88A_a 0.1783 0.0400 SAME/SADI O87A_a O88A_a O87B_b O88B_b 0.1323 0.0400 SAME/SADI C92 N91 C94 N93 Summary of restraints applied in cycle 21 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 33. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 0.965; Restrained GooF = 0.967 for 33 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0729 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0605 for 8786 Fo > 4sig(Fo) and 0.1484 for all 16946 data wR2 = 0.1566, GooF = S = 0.965, Restrained GooF = 0.967 for all data Occupancy sum of asymmetric unit = 118.00 for non-hydrogen and 58.00 for hydrogen atoms Principal mean square atomic displacements U 0.0304 0.0253 0.0217 Mn1 0.0380 0.0269 0.0213 Mn2 0.0331 0.0292 0.0238 Mn3 0.0307 0.0281 0.0239 Mn4 0.0503 0.0375 0.0267 C1 0.0658 0.0476 0.0254 C2 0.0731 0.0482 0.0219 C3 0.0520 0.0509 0.0257 C4 0.0365 0.0308 0.0243 C5 0.0365 0.0312 0.0236 C6 0.0505 0.0407 0.0234 C7 0.0663 0.0404 0.0195 C8 0.0583 0.0288 0.0237 C9 0.0384 0.0262 0.0250 C10 0.0330 0.0269 0.0244 C11 0.0392 0.0278 0.0254 C12 0.0413 0.0278 0.0242 C13 0.0447 0.0371 0.0256 C14 0.0559 0.0454 0.0216 C15 0.0652 0.0338 0.0235 C16 0.0454 0.0322 0.0268 C17 0.0448 0.0248 0.0224 C18 0.0319 0.0299 0.0259 N1 0.0314 0.0291 0.0180 N2 0.0484 0.0274 0.0219 N3 0.0426 0.0253 0.0173 N4 0.0410 0.0285 0.0198 O1 0.0495 0.0277 0.0219 O2 0.0451 0.0388 0.0315 C21 0.0626 0.0426 0.0230 C22 0.0595 0.0453 0.0263 C23 0.0460 0.0353 0.0313 C24 0.0328 0.0313 0.0257 C25 0.0375 0.0282 0.0253 C26 0.0459 0.0331 0.0240 C27 0.0628 0.0389 0.0218 C28 0.0511 0.0306 0.0243 C29 0.0327 0.0259 0.0238 C30 0.0372 0.0268 0.0205 C31 0.0342 0.0312 0.0237 C32 0.0381 0.0280 0.0218 C33 0.0498 0.0341 0.0273 C34 0.0649 0.0417 0.0216 C35 0.0587 0.0335 0.0299 C36 0.0497 0.0315 0.0295 C37 0.0379 0.0315 0.0213 C38 0.0369 0.0332 0.0285 N21 0.0310 0.0276 0.0198 N22 0.0333 0.0293 0.0247 N23 0.0373 0.0255 0.0214 N24 0.0350 0.0276 0.0247 O21 0.0492 0.0328 0.0257 O22 0.0414 0.0366 0.0293 C41 0.0562 0.0297 0.0272 C42 0.0520 0.0309 0.0292 C43 0.0416 0.0310 0.0249 C44 0.0370 0.0256 0.0188 C45 0.0337 0.0290 0.0169 C46 0.0421 0.0257 0.0243 C47 0.0422 0.0266 0.0207 C48 0.0396 0.0306 0.0208 C49 0.0323 0.0249 0.0163 C50 0.0335 0.0235 0.0185 C51 0.0409 0.0336 0.0259 C52 0.0438 0.0282 0.0256 C53 0.0617 0.0429 0.0324 C54 0.0849 0.0492 0.0300 C55 0.0741 0.0522 0.0286 C56 0.0537 0.0450 0.0299 C57 0.0408 0.0331 0.0303 C58 0.0350 0.0278 0.0269 N41 0.0336 0.0218 0.0192 N42 0.0316 0.0283 0.0276 N43 0.0315 0.0295 0.0249 N44 0.0315 0.0266 0.0228 O41 0.0512 0.0368 0.0258 O42 0.0561 0.0388 0.0340 C61 0.0508 0.0483 0.0348 C62 0.0588 0.0435 0.0292 C63 0.0517 0.0336 0.0333 C64 0.0455 0.0258 0.0225 C65 0.0428 0.0301 0.0188 C66 0.0472 0.0376 0.0281 C67 0.0513 0.0390 0.0264 C68 0.0502 0.0322 0.0249 C69 0.0390 0.0305 0.0194 C70 0.0406 0.0282 0.0157 C71 0.0450 0.0297 0.0232 C72 0.0410 0.0322 0.0211 C73 0.0538 0.0313 0.0265 C74 0.0622 0.0412 0.0258 C75 0.0540 0.0290 0.0248 C76 0.0478 0.0306 0.0272 C77 0.0421 0.0287 0.0166 C78 0.0370 0.0358 0.0308 N61 0.0372 0.0270 0.0227 N62 0.0363 0.0332 0.0280 N63 0.0365 0.0284 0.0242 N64 0.0325 0.0287 0.0235 O61 0.0485 0.0409 0.0254 O62 0.1485 0.0577 0.0292 O81 0.0765 0.0446 0.0337 O82 0.0508 0.0425 0.0266 O83 0.0744 0.0518 0.0227 O84 0.0537 0.0400 0.0261 Cl1 0.1045 0.0720 0.0272 O85A_a 0.1423 0.0798 0.0520 O86A_a 0.2940 0.0772 0.0462 O87A_a may be split into 0.6089 -0.2337 -0.0445 and 0.6215 -0.2477 -0.0278 0.1049 0.0595 0.0243 O88A_a 0.0641 0.0427 0.0312 Cl2A_a 0.1045 0.0720 0.0272 O85B_b 0.1423 0.0798 0.0520 O86B_b 0.2940 0.0772 0.0462 O87B_b may be split into 0.5870 -0.2166 -0.0902 and 0.5995 -0.2306 -0.0735 0.1049 0.0595 0.0243 O88B_b 0.0641 0.0427 0.0312 Cl2B_b 0.1421 0.0553 0.0515 C91 0.1248 0.0651 0.0544 C92 0.1705 0.0807 0.0532 N91 0.2400 0.0339 0.0312 C93 may be split into 0.9348 -0.0631 -0.1293 and 0.9192 -0.0726 -0.1306 0.1688 0.1093 0.0583 C94 0.2273 0.1089 0.0533 N93 0.0908 0.0633 0.0379 C95 0.0683 0.0587 0.0336 O95 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.007 0.014 0.020 0.028 0.036 0.045 0.058 0.077 0.111 1.000 Number in group 1754. 1905. 1488. 1824. 1644. 1551. 1777. 1649. 1664. 1690. GooF 0.793 0.814 0.866 0.900 0.979 1.070 1.077 1.080 1.050 0.994 K 1.660 1.318 1.011 0.944 0.948 0.945 0.972 0.991 1.009 0.991 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.05 1.15 1.31 1.64 inf Number in group 1733. 1679. 1684. 1720. 1661. 1716. 1684. 1676. 1701. 1692. GooF 0.844 0.849 0.867 0.931 0.974 1.009 0.994 0.966 0.950 1.216 K 1.043 0.995 0.982 0.991 0.957 0.980 1.012 1.033 1.032 0.967 R1 0.436 0.365 0.301 0.238 0.183 0.131 0.099 0.075 0.054 0.049 Recommended weighting scheme: WGHT 0.0729 0.0000 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) 6 6 4 2056.34 2987.95 4.60 0.087 2.00 -4 1 7 1602.93 1040.08 4.49 0.051 1.98 10 8 2 2752.46 1963.97 4.26 0.070 1.70 5 2 5 1047.93 613.03 4.26 0.039 2.21 6 5 2 3357.95 2468.08 4.23 0.079 2.61 -6 18 11 71.06 974.80 4.07 0.050 0.84 -21 1 9 126.39 692.70 4.01 0.042 1.07 6 0 4 1161.15 642.95 3.97 0.040 2.48 8 7 3 533.14 955.14 3.88 0.049 1.87 -8 9 2 3754.01 2835.90 3.84 0.084 1.84 1 2 5 1809.64 1251.44 3.83 0.056 2.60 5 5 1 938.66 1554.96 3.82 0.063 3.04 -30 1 7 301.90 979.64 3.75 0.050 0.86 -8 17 9 499.72 1755.83 3.71 0.066 0.93 5 4 3 4577.14 6012.32 3.71 0.123 2.68 12 8 0 4029.18 3033.95 3.67 0.087 1.65 2 1 12 1518.00 2211.89 3.62 0.075 1.12 18 8 0 47.37 446.03 3.61 0.033 1.26 7 6 2 978.24 598.68 3.59 0.039 2.26 -10 2 2 2044.59 2767.94 3.58 0.083 2.53 -7 19 11 398.62 1677.39 3.56 0.065 0.82 5 1 1 1771.04 2454.12 3.55 0.079 4.48 -4 7 8 868.78 507.52 3.51 0.036 1.50 7 9 4 1379.45 1891.35 3.49 0.069 1.62 -26 1 7 706.08 1726.19 3.48 0.066 0.97 8 10 0 3103.11 2295.30 3.47 0.076 1.72 -20 8 5 794.13 1337.97 3.47 0.058 1.14 1 4 5 2941.58 2279.12 3.46 0.076 2.38 6 4 12 870.55 409.07 3.45 0.032 1.04 -17 15 9 1.07 804.39 3.45 0.045 0.90 4 1 3 2951.58 2283.83 3.43 0.076 3.41 -7 9 4 642.06 1073.28 3.43 0.052 1.76 10 10 2 1118.47 737.92 3.43 0.043 1.52 10 4 3 3463.69 2708.08 3.41 0.083 1.94 2 12 3 1358.07 1863.90 3.40 0.068 1.56 6 1 6 1368.33 985.38 3.40 0.050 1.88 -11 3 14 711.24 292.75 3.39 0.027 0.97 -12 6 2 1322.19 1856.29 3.38 0.068 1.84 -9 5 3 3444.57 2674.40 3.34 0.082 2.24 6 2 3 2281.18 2949.36 3.28 0.086 2.78 6 9 3 446.12 806.97 3.27 0.045 1.78 -4 0 2 6176.33 7915.32 3.27 0.141 5.26 -24 1 6 227.91 691.43 3.25 0.042 1.06 3 9 3 3371.08 4284.04 3.20 0.104 1.94 2 8 7 1164.92 818.04 3.19 0.045 1.52 -29 1 9 645.05 2030.06 3.18 0.071 0.85 -4 2 7 2381.57 1852.64 3.17 0.068 1.96 15 20 6 1600.43 335.66 3.17 0.029 0.79 11 8 3 4086.73 3169.39 3.16 0.089 1.55 5 2 13 161.65 675.98 3.16 0.041 1.00 Bond lengths and angles Mn1 - Distance Angles O1 2.1618 (0.0027) N2 2.1694 (0.0033) 73.95 (0.11) N42 2.1770 (0.0033) 109.26 (0.11) 174.24 (0.12) O41 2.2412 (0.0028) 94.55 (0.10) 111.75 (0.11) 73.11 (0.11) N41 2.2553 (0.0034) 94.56 (0.11) 102.80 (0.12) 72.42 (0.12) 145.45 (0.11) N1 2.2808 (0.0033) 145.58 (0.11) 71.70 (0.12) 104.78 (0.12) 100.07 (0.11) 90.81 (0.12) Mn1 - O1 N2 N42 O41 N41 Mn2 - Distance Angles O62 1.9226 (0.0030) N64 1.9878 (0.0034) 88.67 (0.13) O2 1.9990 (0.0027) 102.32 (0.13) 94.53 (0.12) N4 2.0101 (0.0034) 89.14 (0.13) 177.71 (0.14) 86.58 (0.12) O61 2.0727 (0.0028) 162.29 (0.12) 76.95 (0.13) 89.24 (0.11) 105.09 (0.12) O1 2.1765 (0.0026) 88.94 (0.12) 103.95 (0.12) 158.63 (0.11) 75.35 (0.11) 84.64 (0.11) Mn2 - O62 N64 O2 N4 O61 Mn3 - Distance Angles N22 2.1656 (0.0032) N62 2.1710 (0.0034) 175.25 (0.12) O21 2.1748 (0.0027) 74.09 (0.11) 110.04 (0.11) O61 2.1918 (0.0028) 108.38 (0.11) 73.75 (0.12) 98.02 (0.10) N61 2.2671 (0.0037) 105.97 (0.13) 72.05 (0.13) 90.63 (0.12) 145.64 (0.12) N21 2.2806 (0.0034) 72.26 (0.12) 103.64 (0.12) 146.33 (0.12) 91.35 (0.11) 99.66 (0.12) Mn3 - N22 N62 O21 O61 N61 Mn4 - Distance Angles O42 1.9005 (0.0029) N44 1.9668 (0.0034) 89.94 (0.14) N24 2.0117 (0.0034) 91.65 (0.13) 177.23 (0.14) O22 2.0357 (0.0028) 98.41 (0.13) 93.97 (0.13) 88.04 (0.12) O41 2.0435 (0.0027) 167.07 (0.12) 78.40 (0.13) 99.78 (0.12) 88.06 (0.11) O21 2.1825 (0.0026) 91.41 (0.12) 102.41 (0.12) 75.28 (0.12) 160.91 (0.12) 85.74 (0.10) Mn4 - O42 N44 N24 O22 O41 C1 - Distance Angles N1 1.3411 (0.0053) C2 1.3723 (0.0064) 123.17 (0.46) H1 0.9500 118.42 118.42 C1 - N1 C2 C2 - Distance Angles C3 1.3689 (0.0072) C1 1.3723 (0.0064) 118.53 (0.44) H2 0.9500 120.73 120.73 C2 - C3 C1 C3 - Distance Angles C2 1.3689 (0.0072) C4 1.3809 (0.0066) 119.89 (0.43) H3 0.9500 120.05 120.05 C3 - C2 C4 C4 - Distance Angles C3 1.3809 (0.0066) C5 1.3905 (0.0058) 118.55 (0.46) H4 0.9500 120.73 120.73 C4 - C3 C5 C5 - Distance Angles N1 1.3495 (0.0053) C4 1.3905 (0.0058) 121.74 (0.39) C6 1.4847 (0.0057) 115.31 (0.34) 122.95 (0.41) C5 - N1 C4 C6 - Distance Angles N2 1.3575 (0.0050) C7 1.3734 (0.0059) 120.24 (0.38) C5 1.4847 (0.0057) 113.60 (0.35) 126.14 (0.39) C6 - N2 C7 C7 - Distance Angles C6 1.3734 (0.0059) C8 1.3821 (0.0063) 120.35 (0.41) H7 0.9500 119.83 119.83 C7 - C6 C8 C8 - Distance Angles C7 1.3821 (0.0063) C9 1.3851 (0.0061) 119.17 (0.41) H8 0.9500 120.42 120.42 C8 - C7 C9 C9 - Distance Angles C8 1.3851 (0.0061) C10 1.3864 (0.0058) 117.75 (0.40) H9 0.9500 121.12 121.12 C9 - C8 C10 C10 - Distance Angles N2 1.3281 (0.0050) C9 1.3864 (0.0059) 122.92 (0.38) C11 1.4955 (0.0057) 112.76 (0.36) 124.31 (0.37) C10 - N2 C9 C11 - Distance Angles N3 1.2932 (0.0051) O1 1.3060 (0.0047) 126.01 (0.37) C10 1.4955 (0.0057) 116.80 (0.37) 117.11 (0.34) C11 - N3 O1 C12 - Distance Angles N4 1.3179 (0.0050) C13 1.4264 (0.0058) 125.31 (0.41) H12 0.9500 117.34 117.34 C12 - N4 C13 C13 - Distance Angles C14 1.4019 (0.0056) C18 1.4126 (0.0061) 120.22 (0.38) C12 1.4264 (0.0058) 116.84 (0.40) 122.93 (0.37) C13 - C14 C18 C14 - Distance Angles C15 1.3876 (0.0062) C13 1.4019 (0.0056) 121.05 (0.43) H14 0.9500 119.47 119.47 C14 - C15 C13 C15 - Distance Angles C16 1.3820 (0.0068) C14 1.3876 (0.0062) 118.71 (0.41) H15 0.9500 120.64 120.64 C15 - C16 C14 C16 - Distance Angles C15 1.3820 (0.0068) C17 1.3880 (0.0061) 121.88 (0.42) H16 0.9500 119.06 119.06 C16 - C15 C17 C17 - Distance Angles C16 1.3880 (0.0061) C18 1.4149 (0.0057) 120.15 (0.43) H17 0.9500 119.92 119.92 C17 - C16 C18 C18 - Distance Angles O2 1.3107 (0.0047) C13 1.4126 (0.0061) 122.81 (0.36) C17 1.4149 (0.0057) 119.20 (0.39) 117.97 (0.37) C18 - O2 C13 N1 - Distance Angles C1 1.3411 (0.0053) C5 1.3495 (0.0053) 118.10 (0.36) Mn1 2.2808 (0.0033) 124.34 (0.30) 117.12 (0.25) N1 - C1 C5 N2 - Distance Angles C10 1.3281 (0.0050) C6 1.3575 (0.0050) 119.54 (0.35) Mn1 2.1694 (0.0032) 118.55 (0.26) 121.88 (0.26) N2 - C10 C6 N3 - Distance Angles C11 1.2932 (0.0051) N4 1.4042 (0.0046) 110.31 (0.34) N3 - C11 N4 - Distance Angles C12 1.3179 (0.0050) N3 1.4042 (0.0046) 112.31 (0.35) Mn2 2.0101 (0.0034) 129.09 (0.28) 117.49 (0.24) N4 - C12 N3 O1 - Distance Angles C11 1.3060 (0.0047) Mn1 2.1618 (0.0027) 117.19 (0.23) Mn2 2.1765 (0.0026) 107.65 (0.23) 133.65 (0.13) O1 - C11 Mn1 O2 - Distance Angles C18 1.3107 (0.0047) Mn2 1.9990 (0.0027) 132.44 (0.27) O2 - C18 C21 - Distance Angles N21 1.3368 (0.0055) C22 1.3910 (0.0062) 122.70 (0.43) H21 0.9500 118.65 118.65 C21 - N21 C22 C22 - Distance Angles C23 1.3626 (0.0068) C21 1.3910 (0.0062) 118.02 (0.42) H22 0.9500 120.99 120.99 C22 - C23 C21 C23 - Distance Angles C22 1.3626 (0.0068) C24 1.3809 (0.0065) 120.13 (0.42) H23 0.9500 119.93 119.93 C23 - C22 C24 C24 - Distance Angles C23 1.3809 (0.0065) C25 1.3907 (0.0058) 119.07 (0.43) H24 0.9500 120.46 120.46 C24 - C23 C25 C25 - Distance Angles N21 1.3451 (0.0053) C24 1.3907 (0.0058) 120.97 (0.38) C26 1.4903 (0.0058) 115.55 (0.34) 123.37 (0.38) C25 - N21 C24 C26 - Distance Angles N22 1.3432 (0.0049) C27 1.3869 (0.0058) 120.88 (0.38) C25 1.4903 (0.0058) 114.28 (0.36) 124.77 (0.37) C26 - N22 C27 C27 - Distance Angles C28 1.3827 (0.0062) C26 1.3869 (0.0058) 118.58 (0.39) H27 0.9500 120.71 120.71 C27 - C28 C26 C28 - Distance Angles C27 1.3827 (0.0062) C29 1.3847 (0.0059) 120.56 (0.41) H28 0.9500 119.72 119.72 C28 - C27 C29 C29 - Distance Angles C30 1.3831 (0.0057) C28 1.3847 (0.0059) 117.66 (0.40) H29 0.9500 121.17 121.17 C29 - C30 C28 C30 - Distance Angles N22 1.3402 (0.0051) C29 1.3831 (0.0057) 122.05 (0.37) C31 1.4877 (0.0055) 112.72 (0.35) 125.22 (0.38) C30 - N22 C29 C31 - Distance Angles N23 1.3007 (0.0052) O21 1.3079 (0.0048) 125.10 (0.36) C30 1.4877 (0.0055) 117.26 (0.37) 117.63 (0.35) C31 - N23 O21 C32 - Distance Angles N24 1.3001 (0.0051) C33 1.4259 (0.0056) 126.22 (0.40) H32 0.9500 116.89 116.89 C32 - N24 C33 C33 - Distance Angles C38 1.4154 (0.0059) C34 1.4171 (0.0059) 119.34 (0.38) C32 1.4259 (0.0056) 123.99 (0.37) 116.61 (0.40) C33 - C38 C34 C34 - Distance Angles C35 1.3785 (0.0063) C33 1.4171 (0.0059) 120.84 (0.44) H34 0.9500 119.58 119.58 C34 - C35 C33 C35 - Distance Angles C34 1.3785 (0.0063) C36 1.3824 (0.0068) 119.42 (0.42) H35 0.9500 120.29 120.29 C35 - C34 C36 C36 - Distance Angles C37 1.3658 (0.0064) C35 1.3824 (0.0068) 121.44 (0.43) H36 0.9500 119.28 119.28 C36 - C37 C35 C37 - Distance Angles C36 1.3658 (0.0064) C38 1.4181 (0.0058) 121.05 (0.45) H37 0.9500 119.47 119.47 C37 - C36 C38 C38 - Distance Angles O22 1.3133 (0.0050) C33 1.4154 (0.0059) 123.04 (0.36) C37 1.4181 (0.0058) 119.16 (0.39) 117.80 (0.39) C38 - O22 C33 N21 - Distance Angles C21 1.3368 (0.0055) C25 1.3451 (0.0053) 119.03 (0.37) Mn3 2.2806 (0.0034) 124.60 (0.30) 116.37 (0.26) N21 - C21 C25 N22 - Distance Angles C30 1.3402 (0.0051) C26 1.3432 (0.0049) 120.22 (0.35) Mn3 2.1656 (0.0032) 118.40 (0.25) 121.29 (0.27) N22 - C30 C26 N23 - Distance Angles C31 1.3007 (0.0052) N24 1.4130 (0.0044) 110.72 (0.33) N23 - C31 N24 - Distance Angles C32 1.3001 (0.0051) N23 1.4130 (0.0044) 113.76 (0.34) Mn4 2.0117 (0.0034) 128.30 (0.29) 117.65 (0.24) N24 - C32 N23 O21 - Distance Angles C31 1.3079 (0.0048) Mn3 2.1748 (0.0027) 116.32 (0.24) Mn4 2.1825 (0.0026) 108.62 (0.23) 135.05 (0.13) O21 - C31 Mn3 O22 - Distance Angles C38 1.3133 (0.0050) Mn4 2.0357 (0.0028) 130.16 (0.26) O22 - C38 C41 - Distance Angles N41 1.3387 (0.0054) C42 1.3884 (0.0062) 123.79 (0.42) H41 0.9500 118.10 118.10 C41 - N41 C42 C42 - Distance Angles C43 1.3684 (0.0064) C41 1.3884 (0.0062) 117.54 (0.41) H42 0.9500 121.23 121.23 C42 - C43 C41 C43 - Distance Angles C42 1.3684 (0.0064) C44 1.3834 (0.0062) 120.27 (0.42) H43 0.9500 119.86 119.86 C43 - C42 C44 C44 - Distance Angles C43 1.3834 (0.0062) C45 1.3857 (0.0057) 118.63 (0.41) H44 0.9500 120.68 120.68 C44 - C43 C45 C45 - Distance Angles N41 1.3507 (0.0051) C44 1.3857 (0.0057) 122.11 (0.39) C46 1.4902 (0.0058) 114.58 (0.35) 123.30 (0.37) C45 - N41 C44 C46 - Distance Angles N42 1.3298 (0.0050) C47 1.3903 (0.0057) 121.16 (0.38) C45 1.4902 (0.0058) 115.23 (0.35) 123.61 (0.37) C46 - N42 C47 C47 - Distance Angles C48 1.3736 (0.0059) C46 1.3903 (0.0057) 119.09 (0.39) H47 0.9500 120.45 120.45 C47 - C48 C46 C48 - Distance Angles C47 1.3736 (0.0059) C49 1.3963 (0.0058) 119.78 (0.39) H48 0.9500 120.11 120.11 C48 - C47 C49 C49 - Distance Angles C50 1.3856 (0.0056) C48 1.3963 (0.0058) 117.53 (0.40) H49 0.9500 121.23 121.23 C49 - C50 C48 C50 - Distance Angles N42 1.3354 (0.0050) C49 1.3856 (0.0056) 122.30 (0.37) C51 1.4823 (0.0055) 114.41 (0.34) 123.28 (0.37) C50 - N42 C49 C51 - Distance Angles N43 1.2866 (0.0051) O41 1.3257 (0.0046) 124.76 (0.36) C50 1.4823 (0.0055) 118.45 (0.35) 116.79 (0.34) C51 - N43 O41 C52 - Distance Angles N44 1.2986 (0.0053) C53 1.4256 (0.0060) 125.01 (0.42) H52 0.9500 117.50 117.50 C52 - N44 C53 C53 - Distance Angles C58 1.4032 (0.0062) C54 1.4109 (0.0062) 119.66 (0.42) C52 1.4256 (0.0060) 122.37 (0.40) 117.97 (0.42) C53 - C58 C54 C54 - Distance Angles C55 1.3640 (0.0069) C53 1.4109 (0.0062) 121.72 (0.48) H54 0.9500 119.14 119.14 C54 - C55 C53 C55 - Distance Angles C54 1.3640 (0.0069) C56 1.3938 (0.0074) 118.83 (0.47) H55 0.9500 120.58 120.58 C55 - C54 C56 C56 - Distance Angles C57 1.3765 (0.0067) C55 1.3938 (0.0074) 121.14 (0.47) H56 0.9500 119.43 119.43 C56 - C57 C55 C57 - Distance Angles C56 1.3765 (0.0067) C58 1.4175 (0.0063) 120.80 (0.47) H57 0.9500 119.60 119.60 C57 - C56 C58 C58 - Distance Angles O42 1.3231 (0.0051) C53 1.4032 (0.0062) 123.76 (0.40) C57 1.4175 (0.0063) 118.40 (0.41) 117.83 (0.41) C58 - O42 C53 N41 - Distance Angles C41 1.3387 (0.0054) C45 1.3507 (0.0051) 117.61 (0.36) Mn1 2.2553 (0.0034) 125.09 (0.29) 117.27 (0.27) N41 - C41 C45 N42 - Distance Angles C46 1.3298 (0.0050) C50 1.3354 (0.0050) 120.11 (0.35) Mn1 2.1770 (0.0033) 120.50 (0.27) 119.39 (0.25) N42 - C46 C50 N43 - Distance Angles C51 1.2866 (0.0051) N44 1.3990 (0.0046) 110.20 (0.33) N43 - C51 N44 - Distance Angles C52 1.2986 (0.0053) N43 1.3990 (0.0046) 115.17 (0.35) Mn4 1.9668 (0.0034) 127.82 (0.30) 116.85 (0.25) N44 - C52 N43 O41 - Distance Angles C51 1.3257 (0.0046) Mn4 2.0435 (0.0027) 109.73 (0.24) Mn1 2.2412 (0.0028) 116.21 (0.23) 133.96 (0.13) O41 - C51 Mn4 O42 - Distance Angles C58 1.3231 (0.0051) Mn4 1.9005 (0.0029) 130.13 (0.28) O42 - C58 C61 - Distance Angles N61 1.3391 (0.0057) C62 1.3764 (0.0066) 124.07 (0.46) H61 0.9500 117.96 117.96 C61 - N61 C62 C62 - Distance Angles C61 1.3764 (0.0066) C63 1.3812 (0.0067) 118.01 (0.45) H62 0.9500 120.99 120.99 C62 - C61 C63 C63 - Distance Angles C62 1.3812 (0.0067) C64 1.3930 (0.0067) 118.80 (0.45) H63 0.9500 120.60 120.60 C63 - C62 C64 C64 - Distance Angles C65 1.3876 (0.0060) C63 1.3930 (0.0067) 119.66 (0.44) H64 0.9500 120.17 120.17 C64 - C65 C63 C65 - Distance Angles N61 1.3461 (0.0053) C64 1.3876 (0.0060) 121.32 (0.41) C66 1.4873 (0.0061) 114.80 (0.36) 123.88 (0.39) C65 - N61 C64 C66 - Distance Angles N62 1.3375 (0.0053) C67 1.3920 (0.0059) 120.55 (0.40) C65 1.4873 (0.0061) 114.70 (0.36) 124.73 (0.40) C66 - N62 C67 C67 - Distance Angles C68 1.3769 (0.0063) C66 1.3920 (0.0059) 118.94 (0.43) H67 0.9500 120.53 120.53 C67 - C68 C66 C68 - Distance Angles C67 1.3769 (0.0064) C69 1.3807 (0.0063) 120.49 (0.43) H68 0.9500 119.75 119.75 C68 - C67 C69 C69 - Distance Angles C68 1.3807 (0.0063) C70 1.3878 (0.0059) 117.39 (0.42) H69 0.9500 121.30 121.30 C69 - C68 C70 C70 - Distance Angles N62 1.3354 (0.0053) C69 1.3878 (0.0059) 122.29 (0.40) C71 1.4859 (0.0060) 113.51 (0.36) 124.18 (0.40) C70 - N62 C69 C71 - Distance Angles N63 1.2966 (0.0053) O61 1.3118 (0.0047) 124.73 (0.39) C70 1.4859 (0.0060) 118.04 (0.37) 117.15 (0.36) C71 - N63 O61 C72 - Distance Angles N64 1.3063 (0.0052) C73 1.4191 (0.0062) 125.09 (0.40) H72 0.9500 117.46 117.46 C72 - N64 C73 C73 - Distance Angles C78 1.4147 (0.0060) C72 1.4191 (0.0062) 123.09 (0.39) C74 1.4226 (0.0059) 118.49 (0.41) 118.33 (0.40) C73 - C78 C72 C74 - Distance Angles C75 1.3641 (0.0067) C73 1.4226 (0.0059) 121.67 (0.44) H74 0.9500 119.17 119.17 C74 - C75 C73 C75 - Distance Angles C74 1.3641 (0.0067) C76 1.3957 (0.0065) 118.90 (0.42) H75 0.9500 120.55 120.55 C75 - C74 C76 C76 - Distance Angles C77 1.3691 (0.0059) C75 1.3957 (0.0065) 121.38 (0.45) H76 0.9500 119.31 119.31 C76 - C77 C75 C77 - Distance Angles C76 1.3691 (0.0059) C78 1.4039 (0.0061) 120.81 (0.43) H77 0.9500 119.60 119.60 C77 - C76 C78 C78 - Distance Angles O62 1.3245 (0.0047) C77 1.4039 (0.0061) 119.22 (0.39) C73 1.4147 (0.0060) 122.08 (0.39) 118.69 (0.38) C78 - O62 C77 N61 - Distance Angles C61 1.3391 (0.0057) C65 1.3461 (0.0053) 118.12 (0.39) Mn3 2.2671 (0.0037) 124.39 (0.31) 117.27 (0.27) N61 - C61 C65 N62 - Distance Angles C70 1.3354 (0.0053) C66 1.3375 (0.0053) 120.27 (0.36) Mn3 2.1710 (0.0034) 118.62 (0.28) 121.10 (0.28) N62 - C70 C66 N63 - Distance Angles C71 1.2966 (0.0053) N64 1.4027 (0.0049) 109.64 (0.34) N63 - C71 N64 - Distance Angles C72 1.3063 (0.0052) N63 1.4027 (0.0049) 114.36 (0.35) Mn2 1.9878 (0.0034) 127.60 (0.31) 117.78 (0.25) N64 - C72 N63 O61 - Distance Angles C71 1.3118 (0.0047) Mn2 2.0727 (0.0028) 110.69 (0.25) Mn3 2.1918 (0.0028) 116.75 (0.25) 132.32 (0.13) O61 - C71 Mn2 O62 - Distance Angles C78 1.3245 (0.0047) Mn2 1.9226 (0.0030) 131.83 (0.28) O62 - C78 O81 - Distance Angles Cl1 1.4211 (0.0036) O81 - O82 - Distance Angles Cl1 1.4444 (0.0034) O82 - O83 - Distance Angles Cl1 1.4457 (0.0030) O83 - O84 - Distance Angles Cl1 1.4439 (0.0031) O84 - Cl1 - Distance Angles O81 1.4211 (0.0036) O84 1.4439 (0.0031) 110.06 (0.23) O82 1.4444 (0.0034) 110.16 (0.26) 108.81 (0.20) O83 1.4457 (0.0030) 109.43 (0.22) 109.26 (0.20) 109.10 (0.19) Cl1 - O81 O84 O82 O85A_a - Distance Angles Cl2A_a 1.4345 (0.0094) O85A_a - O86A_a - Distance Angles Cl2A_a 1.4396 (0.0105) O86A_a - O87A_a - Distance Angles Cl2A_a 1.4424 (0.0112) O87A_a - O88A_a - Distance Angles Cl2A_a 1.4337 (0.0110) O88A_a - Cl2A_a - Distance Angles O88A_a 1.4337 (0.0110) O85A_a 1.4345 (0.0094) 112.10 (1.04) O86A_a 1.4396 (0.0105) 101.71 (0.80) 106.40 (0.86) O87A_a 1.4424 (0.0112) 118.54 (1.17) 112.26 (1.13) 104.15 (0.98) Cl2A_a - O88A_a O85A_a O86A_a O85B_b - Distance Angles Cl2B_b 1.4177 (0.0118) O85B_b - O86B_b - Distance Angles Cl2B_b 1.4172 (0.0131) O86B_b - O87B_b - Distance Angles Cl2B_b 1.4300 (0.0132) O87B_b - O88B_b - Distance Angles Cl2B_b 1.4206 (0.0128) O88B_b - Cl2B_b - Distance Angles O86B_b 1.4172 (0.0131) O85B_b 1.4177 (0.0119) 112.82 (1.46) O88B_b 1.4206 (0.0128) 110.04 (1.08) 108.29 (1.29) O87B_b 1.4300 (0.0132) 108.15 (1.41) 110.22 (1.48) 107.17 (1.29) Cl2B_b - O86B_b O85B_b O88B_b C91 - Distance Angles N91 1.1393 (0.0076) C92 1.4509 (0.0088) 178.46 (0.78) C91 - N91 C92 - Distance Angles C91 1.4509 (0.0088) H92A 0.9800 109.47 H92B 0.9800 109.47 109.47 H92C 0.9800 109.47 109.47 109.47 C92 - C91 H92A H92B N91 - Distance Angles C91 1.1393 (0.0076) N91 - C93 - Distance Angles N93 1.0960 (0.0097) C94 1.3763 (0.0101) 167.44 (1.19) C93 - N93 C94 - Distance Angles C93 1.3763 (0.0101) H94A 0.9800 109.47 H94B 0.9800 109.47 109.47 H94C 0.9800 109.47 109.47 109.47 C94 - C93 H94A H94B N93 - Distance Angles C93 1.0960 (0.0097) N93 - C95 - Distance Angles O95 1.4238 (0.0066) H95A 0.9800 109.47 H95B 0.9800 109.47 109.47 H95C 0.9800 109.47 109.47 109.47 C95 - O95 H95A H95B O95 - Distance Angles C95 1.4238 (0.0066) H95 0.8400 109.47 O95 - C95 Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.84 2.01 2.823(5) 164.1 O95-H95...O22 FMAP and GRID set by program FMAP 2 3 63 GRID -1.667 -1 24 1.667 1 1 R1 = 0.1457 for 16946 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.81 at 0.4121 0.4546 0.0721 [ 1.98 A from O88A ] Deepest hole -0.62 at 0.2724 0.6276 0.1717 [ 0.91 A from MN4 ] Mean = 0.00, Rms deviation from mean = 0.09 e/A^3, Highest memory used = 10648 /189150 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.5879 -0.4546 -0.0721 1.00000 0.05 0.81 1.98 O88A 2.27 H52 2.29 H23 2.36 N91 Q2 1 0.4647 -0.4329 -0.2387 1.00000 0.05 0.62 1.79 N91 1.82 C91 2.08 H67 2.48 H56 Q3 1 0.6003 -0.2137 -0.0632 1.00000 0.05 0.58 0.35 O87B 0.74 O87A 1.56 CL2B 1.79 CL2A Q4 1 0.5793 -0.2511 -0.1156 1.00000 0.05 0.58 0.78 O87B 1.25 O86A 1.30 CL2B 1.34 O87A Q5 1 0.9536 -0.0761 -0.1893 1.00000 0.05 0.57 1.20 C93 1.37 N93 2.22 C94 2.48 H94B Q6 1 0.6288 -0.2673 0.0126 1.00000 0.05 0.52 0.74 O88B 0.89 O87A 1.32 CL2B 1.45 CL2A Q7 1 0.4567 -0.4138 -0.1622 1.00000 0.05 0.47 1.20 C91 1.43 H92B 1.52 C92 1.92 N91 Q8 1 0.6277 0.1128 0.1532 1.00000 0.05 0.42 1.96 N61 2.13 O42 2.17 C61 2.22 C58 Q9 1 0.7927 -0.1259 0.1315 1.00000 0.05 0.42 1.30 N64 1.72 MN2 2.10 O1 2.15 N63 Q10 1 0.7793 -0.0339 0.1934 1.00000 0.05 0.39 1.43 O1 1.65 MN1 1.96 O41 2.47 N42 Shortest distances between peaks (including symmetry equivalents) 3 4 1.13 2 7 1.20 3 6 1.61 4 6 2.04 9 10 2.12 Time profile in seconds ----------------------- 0.16: Read and process instructions 0.00: Fit rigid groups 0.02: Interpret restraints etc. 0.02: Generate connectivity array 0.02: 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. 6.33: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.27: Set up l.s. refinement 0.00: Generate idealized H-atoms 117.64: Structure factors and derivatives 742.44: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.33: Apply other restraints 70.89: Solve l.s. equations 0.00: Generate HTAB table 0.39: Other dependent quantities, CIF, tables 0.34: Analysis of variance 0.20: Merge reflections for Fourier and .fcf 0.61: Fourier summations 0.39: Peaksearch 0.02: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s93 finished at 13:04:30 Total CPU time: 940.1 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++