+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2008src0845 started at 14:09:41 on 12-Aug-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008src0845 in P2(1)/n CELL 0.71073 21.5955 9.5241 30.6167 90.000 107.431 90.000 ZERR 12.00 0.0007 0.0003 0.0010 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 276 240 24 72 V = 6008.00 F(000) = 2640.0 Mu = 0.10 mm-1 Cell Wt = 5044.92 Rho = 1.394 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 5 SIZE 0.09 0.13 0.16 ACTA BOND $H WGHT 0.02180 12.59580 L.S. 15 TEMP -153.00 FVAR 0.24223 MOLE 1 C1 1 0.963349 -0.016652 0.322744 11.00000 0.01836 0.02084 = 0.01864 0.00284 0.00391 -0.00168 C2 1 1.060471 -0.083668 0.376084 11.00000 0.02180 0.01657 = 0.01800 0.00088 0.00657 0.00098 C3 1 1.065891 -0.132403 0.330184 11.00000 0.01712 0.01827 = 0.01670 0.00173 0.00439 0.00033 AFIX 13 H3 2 1.076461 -0.234677 0.330418 11.00000 -1.20000 AFIX 0 C4 1 0.999526 -0.098600 0.295594 11.00000 0.02020 0.01670 = 0.01331 -0.00178 0.00161 -0.00339 AFIX 13 H4 2 0.975620 -0.183929 0.280373 11.00000 -1.20000 AFIX 0 C5 1 1.019276 0.001796 0.261810 11.00000 0.01699 0.02020 = 0.01534 0.00040 0.00268 -0.00303 C6 1 1.054814 -0.095092 0.236700 11.00000 0.02102 0.02011 = 0.01644 0.00353 0.00624 -0.00149 C7 1 1.112130 -0.040848 0.310437 11.00000 0.01925 0.01726 = 0.01675 -0.00150 0.00407 -0.00033 C8 1 0.968426 0.099636 0.232829 11.00000 0.01871 0.02365 = 0.01790 0.00285 0.00626 0.00097 C9 1 0.869759 0.108605 0.172842 11.00000 0.02430 0.02875 = 0.02868 0.00719 0.00098 0.00217 AFIX 137 H9A 2 0.845876 0.158707 0.190672 11.00000 -1.50000 H9B 2 0.840033 0.046345 0.150773 11.00000 -1.50000 H9C 2 0.888643 0.176558 0.156430 11.00000 -1.50000 AFIX 0 C10 1 1.176911 0.003397 0.341084 11.00000 0.01894 0.02804 = 0.01920 -0.00308 -0.00004 -0.00230 AFIX 137 H10A 2 1.198710 0.062025 0.323855 11.00000 -1.50000 H10B 2 1.203369 -0.079946 0.352622 11.00000 -1.50000 H10C 2 1.171180 0.057157 0.366892 11.00000 -1.50000 AFIX 0 C11 1 0.977603 0.041251 0.404891 11.00000 0.02390 0.01675 = 0.01636 0.00310 0.00796 0.00274 C12 1 0.914055 0.014307 0.404209 11.00000 0.02186 0.02437 = 0.02566 0.00107 0.00861 0.00007 AFIX 43 H12 2 0.886262 -0.041287 0.380619 11.00000 -1.20000 AFIX 0 C13 1 0.892082 0.070232 0.438659 11.00000 0.02609 0.03285 = 0.03062 0.00308 0.01639 0.00029 AFIX 43 H13 2 0.848274 0.056032 0.438015 11.00000 -1.20000 AFIX 0 C14 1 0.933557 0.146929 0.474154 11.00000 0.03790 0.02488 = 0.02431 0.00062 0.01596 0.00485 AFIX 43 H14 2 0.918674 0.181056 0.498391 11.00000 -1.20000 AFIX 0 C15 1 0.996490 0.173447 0.474119 11.00000 0.03438 0.02001 = 0.02426 -0.00212 0.01116 -0.00071 AFIX 43 H15 2 1.024651 0.226749 0.498200 11.00000 -1.20000 AFIX 0 C16 1 1.018810 0.122260 0.438871 11.00000 0.02337 0.02356 = 0.02175 0.00171 0.00786 -0.00322 AFIX 43 H16 2 1.061579 0.142675 0.438208 11.00000 -1.20000 AFIX 0 C17 1 1.155779 -0.231450 0.265779 11.00000 0.01996 0.02032 = 0.02144 0.00121 0.00763 0.00170 AFIX 23 H17A 2 1.132324 -0.293504 0.240236 11.00000 -1.20000 H17B 2 1.164158 -0.286025 0.294486 11.00000 -1.20000 AFIX 0 C18 1 1.220465 -0.191144 0.259210 11.00000 0.02402 0.02064 = 0.01746 -0.00217 0.01000 0.00129 C19 1 1.278105 -0.234152 0.290649 11.00000 0.02498 0.03662 = 0.02375 0.00786 0.00535 0.00248 AFIX 43 H19 2 1.276907 -0.282489 0.317526 11.00000 -1.20000 AFIX 0 C20 1 1.337657 -0.207553 0.283407 11.00000 0.02110 0.04550 = 0.04372 0.00692 0.00683 0.00245 AFIX 43 H20 2 1.376786 -0.237167 0.305259 11.00000 -1.20000 AFIX 0 C21 1 1.339499 -0.138023 0.244358 11.00000 0.02535 0.03490 = 0.04592 -0.00119 0.01932 -0.00577 AFIX 43 H21 2 1.379962 -0.120623 0.239050 11.00000 -1.20000 AFIX 0 C22 1 1.282793 -0.093749 0.213034 11.00000 0.03461 0.04509 = 0.03025 0.00728 0.01597 -0.00465 AFIX 43 H22 2 1.284217 -0.045656 0.186168 11.00000 -1.20000 AFIX 0 C23 1 1.223458 -0.119148 0.220567 11.00000 0.02965 0.03638 = 0.02625 0.00744 0.00929 -0.00103 AFIX 43 H23 2 1.184587 -0.086858 0.199027 11.00000 -1.20000 AFIX 0 N1 3 1.000701 -0.016826 0.369096 11.00000 0.01967 0.02084 = 0.01474 0.00003 0.00572 0.00196 N2 3 1.113728 -0.112084 0.267833 11.00000 0.01929 0.02241 = 0.01409 -0.00142 0.00468 0.00138 O1 4 0.911843 0.041359 0.307172 11.00000 0.02091 0.03839 = 0.02249 0.00326 0.00523 0.00578 O2 4 1.100288 -0.101115 0.412934 11.00000 0.02651 0.03098 = 0.01550 0.00006 0.00294 0.00668 O3 4 1.071905 0.077664 0.292044 11.00000 0.01768 0.01805 = 0.01973 -0.00010 0.00250 -0.00196 O4 4 1.033242 -0.151555 0.199638 11.00000 0.02782 0.02631 = 0.01630 -0.00137 0.00450 -0.00050 O5 4 0.970817 0.225398 0.235991 11.00000 0.02739 0.01902 = 0.02798 0.00267 0.00615 0.00217 O6 4 0.921446 0.025558 0.203580 11.00000 0.02189 0.02310 = 0.02154 0.00304 -0.00011 0.00120 MOLE 2 C31 1 0.372152 0.013798 0.008748 11.00000 0.02088 0.02059 = 0.01833 -0.00044 0.00802 -0.00440 C32 1 0.276968 0.091045 -0.044368 11.00000 0.02608 0.01591 = 0.01793 0.00165 0.00875 0.00183 C33 1 0.272126 0.140588 0.001607 11.00000 0.02168 0.01760 = 0.01449 0.00031 0.00530 0.00042 AFIX 13 H33 2 0.263891 0.243875 0.001807 11.00000 -1.20000 AFIX 0 C34 1 0.337830 0.099433 0.036305 11.00000 0.01956 0.01683 = 0.01894 0.00163 0.00714 0.00059 AFIX 13 H34 2 0.363642 0.182001 0.052023 11.00000 -1.20000 AFIX 0 C35 1 0.315131 0.001387 0.069446 11.00000 0.01922 0.01900 = 0.01487 0.00154 0.00487 -0.00057 C36 1 0.281379 0.101751 0.094546 11.00000 0.02477 0.01716 = 0.01762 0.00253 0.01068 -0.00089 C37 1 0.223824 0.054559 0.020408 11.00000 0.02066 0.01817 = 0.01894 0.00026 0.00762 0.00267 C38 1 0.363512 -0.100885 0.098581 11.00000 0.02280 0.02065 = 0.01482 0.00105 0.00586 0.00022 C39 1 0.459882 -0.118245 0.160208 11.00000 0.02706 0.03361 = 0.02354 0.00713 -0.00186 0.00390 AFIX 137 H39A 2 0.438059 -0.183489 0.175520 11.00000 -1.50000 H39B 2 0.489672 -0.058376 0.183109 11.00000 -1.50000 H39C 2 0.484368 -0.171510 0.143507 11.00000 -1.50000 AFIX 0 C40 1 0.157632 0.017846 -0.010759 11.00000 0.02203 0.02341 = 0.02289 -0.00154 0.00495 0.00249 AFIX 137 H40A 2 0.162084 -0.036629 -0.036808 11.00000 -1.50000 H40B 2 0.133378 0.104214 -0.021911 11.00000 -1.50000 H40C 2 0.134273 -0.037985 0.006119 11.00000 -1.50000 AFIX 0 C41 1 0.358009 -0.040772 -0.073358 11.00000 0.02363 0.01786 = 0.01637 0.00123 0.01045 0.00188 C42 1 0.315679 -0.115744 -0.108274 11.00000 0.02489 0.01942 = 0.02171 0.00020 0.00835 0.00028 AFIX 43 H42 2 0.272361 -0.132124 -0.108099 11.00000 -1.20000 AFIX 0 C43 1 0.337197 -0.167213 -0.143829 11.00000 0.03425 0.01993 = 0.01904 -0.00157 0.00935 -0.00134 AFIX 43 H43 2 0.308130 -0.216109 -0.168647 11.00000 -1.20000 AFIX 0 C44 1 0.401093 -0.146789 -0.142827 11.00000 0.03604 0.02231 = 0.02503 0.00151 0.01758 0.00385 AFIX 43 H44 2 0.415760 -0.181920 -0.167040 11.00000 -1.20000 AFIX 0 C45 1 0.443861 -0.075401 -0.106728 11.00000 0.02825 0.03000 = 0.03120 0.00223 0.01877 -0.00160 AFIX 43 H45 2 0.487927 -0.064069 -0.105840 11.00000 -1.20000 AFIX 0 C46 1 0.422236 -0.020669 -0.071982 11.00000 0.02519 0.02873 = 0.02228 -0.00164 0.01083 -0.00362 AFIX 43 H46 2 0.451025 0.030033 -0.047496 11.00000 -1.20000 AFIX 0 C47 1 0.181195 0.241673 0.067275 11.00000 0.02945 0.01847 = 0.01912 0.00171 0.00983 0.00539 AFIX 23 H47A 2 0.164747 0.288525 0.037142 11.00000 -1.20000 H47B 2 0.206897 0.311487 0.089282 11.00000 -1.20000 AFIX 0 C48 1 0.123859 0.196583 0.082792 11.00000 0.02216 0.02468 = 0.01388 -0.00446 0.00384 0.00035 C49 1 0.071932 0.288292 0.076087 11.00000 0.02985 0.03145 = 0.03283 -0.00602 0.00548 0.00944 AFIX 43 H49 2 0.072282 0.375486 0.061093 11.00000 -1.20000 AFIX 0 C50 1 0.019465 0.252960 0.091233 11.00000 0.02434 0.05612 = 0.04967 -0.01821 0.00852 0.01023 AFIX 43 H50 2 -0.016382 0.315270 0.085929 11.00000 -1.20000 AFIX 0 C51 1 0.018996 0.128077 0.113922 11.00000 0.02734 0.06454 = 0.04432 -0.02532 0.02083 -0.01501 AFIX 43 H51 2 -0.016795 0.104566 0.124503 11.00000 -1.20000 AFIX 0 C52 1 0.070881 0.037760 0.121101 11.00000 0.03442 0.04311 = 0.03491 -0.01106 0.01785 -0.01492 AFIX 43 H52 2 0.071052 -0.047783 0.137095 11.00000 -1.20000 AFIX 0 C53 1 0.122909 0.070528 0.105194 11.00000 0.02450 0.02977 = 0.02560 -0.00420 0.01039 -0.00383 AFIX 43 H53 2 0.157961 0.006414 0.109669 11.00000 -1.20000 AFIX 0 N31 3 0.335770 0.019012 -0.037282 11.00000 0.01937 0.02032 = 0.01625 0.00030 0.00671 0.00261 N32 3 0.223814 0.126698 0.063372 11.00000 0.02300 0.02067 = 0.01521 0.00072 0.00909 0.00188 O31 4 0.422262 -0.049716 0.024485 11.00000 0.02291 0.03695 = 0.02049 0.00383 0.00593 0.00818 O32 4 0.237965 0.112245 -0.081360 11.00000 0.02760 0.03018 = 0.01542 0.00321 0.00659 0.00954 O33 4 0.261036 -0.068408 0.038563 11.00000 0.01827 0.01691 = 0.01886 -0.00009 0.00394 0.00114 O34 4 0.302828 0.152417 0.132695 11.00000 0.02966 0.02603 = 0.01512 -0.00272 0.00817 -0.00082 O35 4 0.357338 -0.225790 0.095818 11.00000 0.02792 0.02089 = 0.02563 0.00262 0.00601 0.00246 O36 4 0.411534 -0.030884 0.128156 11.00000 0.02141 0.02469 = 0.02045 0.00231 0.00114 -0.00118 MOLE 3 C61 1 0.791727 0.505617 0.156247 11.00000 0.01988 0.02077 = 0.01863 -0.00132 0.00752 0.00304 C62 1 0.886183 0.585671 0.209591 11.00000 0.01893 0.01920 = 0.01838 -0.00166 0.00631 -0.00155 C63 1 0.891537 0.630732 0.163296 11.00000 0.02317 0.01624 = 0.01522 -0.00051 0.00662 -0.00002 AFIX 13 H63 2 0.900491 0.733488 0.162232 11.00000 -1.20000 AFIX 0 C64 1 0.826626 0.588890 0.128600 11.00000 0.02051 0.01654 = 0.01665 -0.00182 0.00469 0.00187 AFIX 13 H64 2 0.801061 0.670883 0.112233 11.00000 -1.20000 AFIX 0 C65 1 0.849331 0.487661 0.096350 11.00000 0.01808 0.01645 = 0.01777 0.00128 0.00718 0.00225 C66 1 0.884966 0.582686 0.071116 11.00000 0.01902 0.01699 = 0.01436 -0.00349 0.00443 0.00025 C67 1 0.940489 0.539038 0.146338 11.00000 0.01920 0.01736 = 0.01667 0.00119 0.00499 -0.00310 C68 1 0.800268 0.386287 0.067302 11.00000 0.01789 0.02209 = 0.01645 -0.00331 0.00640 -0.00063 C69 1 0.702770 0.372884 0.006469 11.00000 0.02320 0.03025 = 0.02538 -0.00933 -0.00215 -0.00450 AFIX 137 H69A 2 0.723611 0.305759 -0.008922 11.00000 -1.50000 H69B 2 0.673532 0.433809 -0.016389 11.00000 -1.50000 H69C 2 0.677882 0.321763 0.023373 11.00000 -1.50000 AFIX 0 C70 1 1.004496 0.501990 0.179658 11.00000 0.01915 0.02319 = 0.01989 0.00324 0.00164 -0.00003 AFIX 137 H70A 2 0.997523 0.443499 0.204097 11.00000 -1.50000 H70B 2 1.027357 0.588077 0.192898 11.00000 -1.50000 H70C 2 1.030604 0.450087 0.163839 11.00000 -1.50000 AFIX 0 C71 1 0.806660 0.449741 0.238533 11.00000 0.02174 0.02220 = 0.01966 -0.00447 0.01035 -0.00354 C72 1 0.850169 0.373994 0.272991 11.00000 0.02239 0.02139 = 0.02159 -0.00069 0.00753 0.00043 AFIX 43 H72 2 0.893478 0.359687 0.272470 11.00000 -1.20000 AFIX 0 C73 1 0.829389 0.319294 0.308329 11.00000 0.03289 0.01984 = 0.02346 0.00260 0.00733 0.00055 AFIX 43 H73 2 0.858950 0.269029 0.332534 11.00000 -1.20000 AFIX 0 C74 1 0.765567 0.337823 0.308399 11.00000 0.03810 0.02199 = 0.02655 -0.00034 0.01898 -0.00548 AFIX 43 H74 2 0.751668 0.301042 0.332746 11.00000 -1.20000 AFIX 0 C75 1 0.722167 0.410186 0.272822 11.00000 0.02879 0.02632 = 0.03315 -0.00355 0.01834 -0.00415 AFIX 43 H75 2 0.678179 0.419770 0.272338 11.00000 -1.20000 AFIX 0 C76 1 0.742653 0.468664 0.237928 11.00000 0.02339 0.02347 = 0.02514 -0.00234 0.00922 0.00033 AFIX 43 H76 2 0.713372 0.520703 0.214065 11.00000 -1.20000 AFIX 0 C77 1 0.984780 0.724126 0.100067 11.00000 0.02266 0.01937 = 0.01741 -0.00089 0.00654 -0.00293 AFIX 23 H77A 2 0.998976 0.771502 0.130217 11.00000 -1.20000 H77B 2 0.958475 0.792120 0.077632 11.00000 -1.20000 AFIX 0 C78 1 1.044199 0.686423 0.086159 11.00000 0.02300 0.01938 = 0.02624 -0.00048 0.01078 -0.00298 C79 1 1.040518 0.680003 0.040161 11.00000 0.04460 0.04046 = 0.03028 0.00134 0.02220 0.00249 AFIX 43 H79 2 0.999925 0.692866 0.017423 11.00000 -1.20000 AFIX 0 C80 1 1.095913 0.654855 0.027219 11.00000 0.07363 0.05015 = 0.05582 0.00497 0.05053 0.00866 AFIX 43 H80 2 1.093009 0.649813 -0.004322 11.00000 -1.20000 AFIX 0 C81 1 1.154728 0.637300 0.059801 11.00000 0.05274 0.05038 = 0.09896 0.01497 0.05706 0.01214 AFIX 43 H81 2 1.192504 0.620455 0.050781 11.00000 -1.20000 AFIX 0 C82 1 1.159222 0.643959 0.105298 11.00000 0.02443 0.05972 = 0.08502 0.01073 0.01634 0.00661 AFIX 43 H82 2 1.200091 0.632468 0.127847 11.00000 -1.20000 AFIX 0 C83 1 1.103821 0.667580 0.118412 11.00000 0.02622 0.04720 = 0.03783 0.00419 0.00591 0.00345 AFIX 43 H83 2 1.107046 0.670797 0.150030 11.00000 -1.20000 AFIX 0 N61 3 0.827758 0.511268 0.202235 11.00000 0.01721 0.02261 = 0.01730 -0.00034 0.00705 -0.00137 N62 3 0.943458 0.604322 0.103122 11.00000 0.01891 0.01877 = 0.01371 0.00118 0.00489 -0.00112 O61 4 0.741571 0.442269 0.140864 11.00000 0.02101 0.03731 = 0.02178 -0.00262 0.00569 -0.00500 O62 4 0.924734 0.609218 0.246437 11.00000 0.02678 0.03231 = 0.01567 -0.00405 0.00553 -0.00909 O63 4 0.902084 0.416736 0.128517 11.00000 0.01813 0.01682 = 0.01670 0.00096 0.00278 0.00003 O64 4 0.864801 0.632719 0.032981 11.00000 0.02653 0.02690 = 0.01383 0.00211 0.00229 -0.00170 O65 4 0.805669 0.260747 0.069528 11.00000 0.02954 0.01863 = 0.02568 -0.00173 0.00389 -0.00136 O66 4 0.752287 0.458164 0.038225 11.00000 0.01921 0.02140 = 0.02082 -0.00253 0.00133 0.00107 HKLF 4 Covalent radii and connectivity table for 2008src0845 in P2(1)/n C 0.770 H 0.320 N 0.700 O 0.660 C1 - O1 N1 C4 C2 - O2 N1 C3 C3 - C2 C4 C7 C4 - C1 C3 C5 C5 - O3 C8 C6 C4 C6 - O4 N2 C5 C7 - O3 N2 C10 C3 C8 - O5 O6 C5 C9 - O6 C10 - C7 C11 - C16 C12 N1 C12 - C13 C11 C13 - C12 C14 C14 - C15 C13 C15 - C14 C16 C16 - C11 C15 C17 - N2 C18 C18 - C23 C19 C17 C19 - C18 C20 C20 - C21 C19 C21 - C22 C20 C22 - C21 C23 C23 - C18 C22 N1 - C2 C1 C11 N2 - C6 C17 C7 O1 - C1 O2 - C2 O3 - C5 C7 O4 - C6 O5 - C8 O6 - C8 C9 C31 - O31 N31 C34 C32 - O32 N31 C33 C33 - C32 C34 C37 C34 - C31 C33 C35 C35 - O33 C38 C36 C34 C36 - O34 N32 C35 C37 - O33 N32 C40 C33 C38 - O35 O36 C35 C39 - O36 C40 - C37 C41 - C42 C46 N31 C42 - C41 C43 C43 - C44 C42 C44 - C43 C45 C45 - C46 C44 C46 - C45 C41 C47 - N32 C48 C48 - C53 C49 C47 C49 - C48 C50 C50 - C51 C49 C51 - C52 C50 C52 - C51 C53 C53 - C48 C52 N31 - C31 C32 C41 N32 - C36 C47 C37 O31 - C31 O32 - C32 O33 - C35 C37 O34 - C36 O35 - C38 O36 - C38 C39 C61 - O61 N61 C64 C62 - O62 N61 C63 C63 - C62 C64 C67 C64 - C61 C63 C65 C65 - O63 C68 C66 C64 C66 - O64 N62 C65 C67 - O63 N62 C70 C63 C68 - O65 O66 C65 C69 - O66 C70 - C67 C71 - C72 C76 N61 C72 - C71 C73 C73 - C74 C72 C74 - C75 C73 C75 - C74 C76 C76 - C71 C75 C77 - N62 C78 C78 - C83 C79 C77 C79 - C78 C80 C80 - C81 C79 C81 - C82 C80 C82 - C81 C83 C83 - C78 C82 N61 - C61 C62 C71 N62 - C66 C77 C67 O61 - C61 O62 - C62 O63 - C65 C67 O64 - C66 O65 - C68 O66 - C68 C69 h k l Fo^2 Sigma Why rejected 0 7 0 14.71 3.57 observed but should be systematically absent 0 7 0 9.80 2.24 observed but should be systematically absent 0 0 17 6.93 1.60 observed but should be systematically absent 53794 Reflections read, of which 1762 rejected -27 =< h =< 27, -12 =< k =< 12, -38 =< l =< 39, Max. 2-theta = 54.97 3 Systematic absence violations 0 Inconsistent equivalents 13704 Unique reflections, of which 0 suppressed R(int) = 0.0509 R(sigma) = 0.0555 Friedel opposites merged Maximum memory for data reduction = 7162 / 137140 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 = 511 Memory required = 9482 / 1243841 wR2 = 0.1653 before cycle 1 for 13704 data and 844 / 844 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0218 * P )^2 + 12.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.24223 0.00033 0.002 OSF Mean shift/esd = 0.004 Maximum = -0.015 for U11 N61 Max. shift = 0.000 A for H70C Max. dU = 0.000 for C16 Least-squares cycle 2 Maximum vector length = 511 Memory required = 9482 / 1243841 wR2 = 0.1653 before cycle 2 for 13704 data and 844 / 844 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0218 * P )^2 + 12.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.24223 0.00033 -0.004 OSF Mean shift/esd = 0.001 Maximum = -0.005 for U11 N61 Max. shift = 0.000 A for H70C Max. dU = 0.000 for C16 Least-squares cycle 3 Maximum vector length = 511 Memory required = 9482 / 1243841 wR2 = 0.1653 before cycle 3 for 13704 data and 844 / 844 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0218 * P )^2 + 12.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.24223 0.00033 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for U12 C18 Max. shift = 0.000 A for H39C Max. dU = 0.000 for C32 Least-squares cycle 4 Maximum vector length = 511 Memory required = 9482 / 1243841 wR2 = 0.1653 before cycle 4 for 13704 data and 844 / 844 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0218 * P )^2 + 12.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.24223 0.00033 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.001 for x N2 Max. shift = 0.000 A for H39C Max. dU = 0.000 for C82 Least-squares cycle 5 Maximum vector length = 511 Memory required = 9482 / 1243841 wR2 = 0.1653 before cycle 5 for 13704 data and 844 / 844 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0218 * P )^2 + 12.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.24223 0.00033 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.001 for x N2 Max. shift = 0.000 A for C18 Max. dU = 0.000 for C80 Least-squares cycle 6 Maximum vector length = 511 Memory required = 9482 / 1243841 wR2 = 0.1653 before cycle 6 for 13704 data and 844 / 844 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0218 * P )^2 + 12.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.24223 0.00033 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.001 for x N2 Max. shift = 0.000 A for O6 Max. dU = 0.000 for C82 Least-squares cycle 7 Maximum vector length = 511 Memory required = 9482 / 1243841 wR2 = 0.1653 before cycle 7 for 13704 data and 844 / 844 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0218 * P )^2 + 12.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.24223 0.00033 -0.001 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x O3 Max. shift = 0.000 A for H10B Max. dU = 0.000 for C21 Least-squares cycle 8 Maximum vector length = 511 Memory required = 9482 / 1243841 wR2 = 0.1653 before cycle 8 for 13704 data and 844 / 844 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0218 * P )^2 + 12.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.24223 0.00033 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.001 for x N2 Max. shift = 0.000 A for C11 Max. dU = 0.000 for C80 Least-squares cycle 9 Maximum vector length = 511 Memory required = 9482 / 1243841 wR2 = 0.1653 before cycle 9 for 13704 data and 844 / 844 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0218 * P )^2 + 12.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.24223 0.00033 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.001 for x N2 Max. shift = 0.000 A for H9C Max. dU = 0.000 for C83 Least-squares cycle 10 Maximum vector length = 511 Memory required = 9482 / 1243841 wR2 = 0.1653 before cycle 10 for 13704 data and 844 / 844 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0218 * P )^2 + 12.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.24223 0.00033 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.001 for x N2 Max. shift = 0.000 A for C16 Max. dU = 0.000 for C40 Least-squares cycle 11 Maximum vector length = 511 Memory required = 9482 / 1243841 wR2 = 0.1653 before cycle 11 for 13704 data and 844 / 844 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0218 * P )^2 + 12.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.24223 0.00033 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.001 for x N2 Max. shift = 0.000 A for H10B Max. dU = 0.000 for C52 Least-squares cycle 12 Maximum vector length = 511 Memory required = 9482 / 1243841 wR2 = 0.1653 before cycle 12 for 13704 data and 844 / 844 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0218 * P )^2 + 12.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.24223 0.00033 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.001 for x N2 Max. shift = 0.000 A for C61 Max. dU = 0.000 for C20 Least-squares cycle 13 Maximum vector length = 511 Memory required = 9482 / 1243841 wR2 = 0.1653 before cycle 13 for 13704 data and 844 / 844 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0218 * P )^2 + 12.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.24223 0.00033 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.001 for x N2 Max. shift = 0.000 A for H9C Max. dU = 0.000 for C53 Least-squares cycle 14 Maximum vector length = 511 Memory required = 9482 / 1243841 wR2 = 0.1653 before cycle 14 for 13704 data and 844 / 844 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0218 * P )^2 + 12.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.24223 0.00033 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.001 for x N2 Max. shift = 0.000 A for C83 Max. dU = 0.000 for C23 Least-squares cycle 15 Maximum vector length = 511 Memory required = 9482 / 1243841 wR2 = 0.1653 before cycle 15 for 13704 data and 844 / 844 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0218 * P )^2 + 12.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.24223 0.00033 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.001 for x N2 Max. shift = 0.000 A for H9C Max. dU = 0.000 for C53 Largest correlation matrix elements 0.668 U13 C81 / U11 C81 0.634 U13 C80 / U33 C80 0.565 z C80 / x C80 0.658 U13 C80 / U11 C80 0.587 U12 C81 / U23 C81 0.556 z C81 / x C81 0.637 U13 C81 / U33 C81 0.568 U12 C80 / U23 C80 Idealized hydrogen atom generation before cycle 16 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H3 1.0765 -0.2347 0.3304 13 1.000 0.000 C3 C2 C4 C7 H4 0.9756 -0.1839 0.2804 13 1.000 0.000 C4 C1 C3 C5 H9A 0.8459 0.1587 0.1907 137 0.980 0.000 C9 O6 H9A H9B 0.8400 0.0463 0.1508 137 0.980 0.000 C9 O6 H9A H9C 0.8886 0.1766 0.1564 137 0.980 0.000 C9 O6 H9A H10A 1.1987 0.0620 0.3239 137 0.980 0.000 C10 C7 H10A H10B 1.2034 -0.0799 0.3526 137 0.980 0.000 C10 C7 H10A H10C 1.1712 0.0572 0.3669 137 0.980 0.000 C10 C7 H10A H12 0.8863 -0.0413 0.3806 43 0.950 0.000 C12 C13 C11 H13 0.8483 0.0560 0.4380 43 0.950 0.000 C13 C12 C14 H14 0.9187 0.1810 0.4984 43 0.950 0.000 C14 C15 C13 H15 1.0246 0.2268 0.4982 43 0.950 0.000 C15 C14 C16 H16 1.0616 0.1427 0.4382 43 0.950 0.000 C16 C11 C15 H17A 1.1323 -0.2935 0.2402 23 0.990 0.000 C17 N2 C18 H17B 1.1642 -0.2860 0.2945 23 0.990 0.000 C17 N2 C18 H19 1.2769 -0.2825 0.3175 43 0.950 0.000 C19 C18 C20 H20 1.3768 -0.2372 0.3053 43 0.950 0.000 C20 C21 C19 H21 1.3800 -0.1206 0.2391 43 0.950 0.000 C21 C22 C20 H22 1.2842 -0.0456 0.1862 43 0.950 0.000 C22 C21 C23 H23 1.1846 -0.0869 0.1990 43 0.950 0.000 C23 C18 C22 H33 0.2639 0.2439 0.0018 13 1.000 0.000 C33 C32 C34 C37 H34 0.3636 0.1820 0.0520 13 1.000 0.000 C34 C31 C33 C35 H39A 0.4381 -0.1835 0.1755 137 0.980 0.000 C39 O36 H39A H39B 0.4897 -0.0584 0.1831 137 0.980 0.000 C39 O36 H39A H39C 0.4844 -0.1715 0.1435 137 0.980 0.000 C39 O36 H39A H40A 0.1621 -0.0366 -0.0368 137 0.980 0.000 C40 C37 H40A H40B 0.1334 0.1042 -0.0219 137 0.980 0.000 C40 C37 H40A H40C 0.1343 -0.0380 0.0061 137 0.980 0.000 C40 C37 H40A H42 0.2724 -0.1321 -0.1081 43 0.950 0.000 C42 C41 C43 H43 0.3081 -0.2161 -0.1686 43 0.950 0.000 C43 C44 C42 H44 0.4158 -0.1819 -0.1670 43 0.950 0.000 C44 C43 C45 H45 0.4879 -0.0641 -0.1058 43 0.950 0.000 C45 C46 C44 H46 0.4510 0.0300 -0.0475 43 0.950 0.000 C46 C45 C41 H47A 0.1647 0.2885 0.0371 23 0.990 0.000 C47 N32 C48 H47B 0.2069 0.3115 0.0893 23 0.990 0.000 C47 N32 C48 H49 0.0723 0.3755 0.0611 43 0.950 0.000 C49 C48 C50 H50 -0.0164 0.3153 0.0859 43 0.950 0.000 C50 C51 C49 H51 -0.0168 0.1046 0.1245 43 0.950 0.000 C51 C52 C50 H52 0.0711 -0.0478 0.1371 43 0.950 0.000 C52 C51 C53 H53 0.1580 0.0064 0.1097 43 0.950 0.000 C53 C48 C52 H63 0.9005 0.7335 0.1622 13 1.000 0.000 C63 C62 C64 C67 H64 0.8011 0.6709 0.1122 13 1.000 0.000 C64 C61 C63 C65 H69A 0.7236 0.3057 -0.0089 137 0.980 0.000 C69 O66 H69A H69B 0.6735 0.4338 -0.0164 137 0.980 0.000 C69 O66 H69A H69C 0.6779 0.3218 0.0234 137 0.980 0.000 C69 O66 H69A H70A 0.9975 0.4435 0.2041 137 0.980 0.000 C70 C67 H70A H70B 1.0274 0.5881 0.1929 137 0.980 0.000 C70 C67 H70A H70C 1.0306 0.4501 0.1638 137 0.980 0.000 C70 C67 H70A H72 0.8935 0.3597 0.2725 43 0.950 0.000 C72 C71 C73 H73 0.8589 0.2690 0.3325 43 0.950 0.000 C73 C74 C72 H74 0.7517 0.3010 0.3327 43 0.950 0.000 C74 C75 C73 H75 0.6782 0.4198 0.2723 43 0.950 0.000 C75 C74 C76 H76 0.7134 0.5207 0.2141 43 0.950 0.000 C76 C71 C75 H77A 0.9990 0.7715 0.1302 23 0.990 0.000 C77 N62 C78 H77B 0.9585 0.7921 0.0776 23 0.990 0.000 C77 N62 C78 H79 0.9999 0.6929 0.0174 43 0.950 0.000 C79 C78 C80 H80 1.0930 0.6498 -0.0043 43 0.950 0.000 C80 C81 C79 H81 1.1925 0.6205 0.0508 43 0.950 0.000 C81 C82 C80 H82 1.2001 0.6325 0.1278 43 0.950 0.000 C82 C81 C83 H83 1.1070 0.6708 0.1500 43 0.950 0.000 C83 C78 C82 2008src0845 in P2(1)/n ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.96335 -0.01665 0.32274 1.00000 0.01837 0.02083 0.01865 0.00284 0.00391 -0.00168 0.01964 0.00540 0.00013 0.00029 0.00010 0.00000 0.00133 0.00139 0.00151 0.00115 0.00112 0.00110 0.00058 C2 1.06047 -0.08367 0.37608 1.00000 0.02180 0.01656 0.01802 0.00089 0.00658 0.00097 0.01866 0.00543 0.00013 0.00028 0.00010 0.00000 0.00135 0.00130 0.00149 0.00113 0.00114 0.00108 0.00056 C3 1.06589 -0.13240 0.33019 1.00000 0.01713 0.01827 0.01669 0.00172 0.00438 0.00034 0.01751 0.00517 0.00012 0.00029 0.00009 0.00000 0.00128 0.00132 0.00144 0.00111 0.00108 0.00104 0.00056 H3 1.07646 -0.23468 0.33042 1.00000 0.02101 0.00000 0.00000 C4 0.99953 -0.09860 0.29559 1.00000 0.02020 0.01670 0.01331 -0.00179 0.00161 -0.00339 0.01749 0.00512 0.00013 0.00028 0.00009 0.00000 0.00131 0.00130 0.00138 0.00108 0.00106 0.00105 0.00056 H4 0.97562 -0.18393 0.28037 1.00000 0.02098 0.00000 0.00000 C5 1.01928 0.00179 0.26181 1.00000 0.01698 0.02019 0.01534 0.00039 0.00267 -0.00304 0.01798 0.00516 0.00013 0.00029 0.00009 0.00000 0.00128 0.00137 0.00145 0.00112 0.00108 0.00106 0.00057 C6 1.05481 -0.09509 0.23670 1.00000 0.02104 0.02010 0.01645 0.00354 0.00625 -0.00149 0.01906 0.00546 0.00013 0.00029 0.00010 0.00000 0.00135 0.00139 0.00149 0.00115 0.00112 0.00110 0.00058 C7 1.11213 -0.04085 0.31044 1.00000 0.01925 0.01726 0.01676 -0.00149 0.00407 -0.00034 0.01804 0.00525 0.00013 0.00028 0.00009 0.00000 0.00132 0.00131 0.00144 0.00109 0.00109 0.00105 0.00056 C8 0.96843 0.09964 0.23283 1.00000 0.01871 0.02365 0.01790 0.00284 0.00627 0.00097 0.01992 0.00553 0.00013 0.00030 0.00010 0.00000 0.00133 0.00149 0.00150 0.00117 0.00112 0.00111 0.00058 C9 0.86976 0.10860 0.17284 1.00000 0.02430 0.02876 0.02868 0.00719 0.00098 0.00218 0.02877 0.00610 0.00014 0.00033 0.00011 0.00000 0.00151 0.00164 0.00178 0.00137 0.00129 0.00126 0.00070 H9A 0.84587 0.15869 0.19067 1.00000 0.04315 0.00000 0.00000 H9B 0.84004 0.04634 0.15077 1.00000 0.04315 0.00000 0.00000 H9C 0.88864 0.17657 0.15643 1.00000 0.04315 0.00000 0.00000 C10 1.17691 0.00340 0.34108 1.00000 0.01894 0.02803 0.01920 -0.00308 -0.00004 -0.00231 0.02332 0.00531 0.00013 0.00031 0.00010 0.00000 0.00136 0.00155 0.00156 0.00124 0.00114 0.00116 0.00063 H10A 1.19871 0.06202 0.32385 1.00000 0.03498 0.00000 0.00000 H10B 1.20337 -0.07995 0.35262 1.00000 0.03498 0.00000 0.00000 H10C 1.17118 0.05716 0.36689 1.00000 0.03498 0.00000 0.00000 C11 0.97760 0.04125 0.40489 1.00000 0.02389 0.01675 0.01637 0.00311 0.00795 0.00274 0.01858 0.00548 0.00013 0.00028 0.00009 0.00000 0.00140 0.00131 0.00146 0.00110 0.00113 0.00108 0.00057 C12 0.91406 0.01431 0.40421 1.00000 0.02187 0.02436 0.02566 0.00107 0.00861 0.00006 0.02364 0.00601 0.00014 0.00031 0.00011 0.00000 0.00142 0.00150 0.00166 0.00126 0.00122 0.00116 0.00063 H12 0.88626 -0.04129 0.38062 1.00000 0.02836 0.00000 0.00000 C13 0.89208 0.07023 0.43866 1.00000 0.02607 0.03285 0.03063 0.00308 0.01638 0.00030 0.02812 0.00631 0.00015 0.00033 0.00011 0.00000 0.00154 0.00169 0.00183 0.00142 0.00136 0.00130 0.00069 H13 0.84828 0.05603 0.43801 1.00000 0.03374 0.00000 0.00000 C14 0.93356 0.14693 0.47415 1.00000 0.03791 0.02488 0.02431 0.00062 0.01597 0.00487 0.02757 0.00627 0.00015 0.00031 0.00011 0.00000 0.00175 0.00156 0.00170 0.00131 0.00139 0.00132 0.00068 H14 0.91867 0.18105 0.49839 1.00000 0.03309 0.00000 0.00000 C15 0.99649 0.17345 0.47412 1.00000 0.03436 0.02000 0.02426 -0.00212 0.01116 -0.00072 0.02569 0.00611 0.00015 0.00030 0.00011 0.00000 0.00166 0.00146 0.00165 0.00125 0.00132 0.00123 0.00065 H15 1.02465 0.22675 0.49820 1.00000 0.03082 0.00000 0.00000 C16 1.01881 0.12226 0.43887 1.00000 0.02336 0.02355 0.02174 0.00172 0.00786 -0.00321 0.02264 0.00559 0.00014 0.00030 0.00010 0.00000 0.00143 0.00146 0.00160 0.00123 0.00120 0.00116 0.00062 H16 1.06158 0.14267 0.43821 1.00000 0.02717 0.00000 0.00000 C17 1.15578 -0.23145 0.26578 1.00000 0.01997 0.02032 0.02144 0.00120 0.00763 0.00170 0.02026 0.00563 0.00013 0.00029 0.00010 0.00000 0.00136 0.00140 0.00157 0.00117 0.00115 0.00110 0.00059 H17A 1.13232 -0.29350 0.24024 1.00000 0.02432 0.00000 0.00000 H17B 1.16416 -0.28602 0.29449 1.00000 0.02432 0.00000 0.00000 C18 1.22047 -0.19115 0.25921 1.00000 0.02402 0.02064 0.01745 -0.00217 0.01000 0.00129 0.01987 0.00551 0.00013 0.00029 0.00010 0.00000 0.00142 0.00137 0.00148 0.00113 0.00115 0.00112 0.00058 C19 1.27811 -0.23415 0.29065 1.00000 0.02497 0.03663 0.02376 0.00787 0.00534 0.00248 0.02888 0.00614 0.00014 0.00034 0.00011 0.00000 0.00151 0.00177 0.00169 0.00139 0.00125 0.00132 0.00069 H19 1.27691 -0.28249 0.31753 1.00000 0.03465 0.00000 0.00000 C20 1.33766 -0.20755 0.28341 1.00000 0.02111 0.04552 0.04373 0.00692 0.00684 0.00245 0.03741 0.00687 0.00015 0.00038 0.00013 0.00000 0.00154 0.00205 0.00216 0.00170 0.00144 0.00142 0.00082 H20 1.37679 -0.23717 0.30526 1.00000 0.04490 0.00000 0.00000 C21 1.33950 -0.13802 0.24436 1.00000 0.02534 0.03491 0.04590 -0.00118 0.01931 -0.00576 0.03349 0.00653 0.00015 0.00035 0.00012 0.00000 0.00159 0.00180 0.00215 0.00158 0.00150 0.00134 0.00077 H21 1.37996 -0.12063 0.23905 1.00000 0.04019 0.00000 0.00000 C22 1.28279 -0.09375 0.21303 1.00000 0.03462 0.04509 0.03024 0.00729 0.01598 -0.00465 0.03528 0.00680 0.00016 0.00038 0.00012 0.00000 0.00177 0.00203 0.00187 0.00158 0.00146 0.00153 0.00078 H22 1.28422 -0.04565 0.18617 1.00000 0.04233 0.00000 0.00000 C23 1.22346 -0.11915 0.22057 1.00000 0.02963 0.03639 0.02625 0.00744 0.00927 -0.00101 0.03056 0.00642 0.00015 0.00034 0.00011 0.00000 0.00162 0.00178 0.00174 0.00142 0.00132 0.00137 0.00071 H23 1.18459 -0.08687 0.19903 1.00000 0.03667 0.00000 0.00000 N1 1.00070 -0.01683 0.36910 1.00000 0.01966 0.02084 0.01473 0.00003 0.00572 0.00195 0.01829 0.00444 0.00011 0.00024 0.00008 0.00000 0.00113 0.00117 0.00123 0.00096 0.00093 0.00093 0.00049 N2 1.11373 -0.11208 0.26783 1.00000 0.01928 0.02240 0.01409 -0.00142 0.00468 0.00139 0.01866 0.00440 0.00011 0.00024 0.00008 0.00000 0.00113 0.00120 0.00121 0.00096 0.00092 0.00094 0.00049 O1 0.91184 0.04136 0.30717 1.00000 0.02090 0.03838 0.02249 0.00326 0.00522 0.00578 0.02754 0.00411 0.00009 0.00023 0.00007 0.00000 0.00104 0.00125 0.00115 0.00097 0.00086 0.00091 0.00048 O2 1.10029 -0.10112 0.41293 1.00000 0.02651 0.03097 0.01549 0.00007 0.00293 0.00667 0.02506 0.00393 0.00010 0.00022 0.00007 0.00000 0.00106 0.00114 0.00108 0.00089 0.00086 0.00089 0.00046 O3 1.07191 0.07767 0.29204 1.00000 0.01768 0.01805 0.01972 -0.00010 0.00249 -0.00196 0.01917 0.00354 0.00009 0.00019 0.00006 0.00000 0.00092 0.00095 0.00106 0.00081 0.00078 0.00076 0.00041 O4 1.03324 -0.15155 0.19964 1.00000 0.02782 0.02631 0.01630 -0.00137 0.00449 -0.00051 0.02394 0.00382 0.00009 0.00021 0.00007 0.00000 0.00108 0.00108 0.00109 0.00087 0.00085 0.00086 0.00045 O5 0.97082 0.22540 0.23599 1.00000 0.02738 0.01902 0.02797 0.00267 0.00615 0.00217 0.02526 0.00399 0.00010 0.00020 0.00007 0.00000 0.00109 0.00104 0.00122 0.00088 0.00090 0.00083 0.00046 O6 0.92145 0.02556 0.20358 1.00000 0.02189 0.02310 0.02153 0.00304 -0.00011 0.00121 0.02363 0.00379 0.00009 0.00021 0.00007 0.00000 0.00101 0.00104 0.00113 0.00086 0.00084 0.00082 0.00045 C31 0.37215 0.01380 0.00875 1.00000 0.02089 0.02058 0.01834 -0.00044 0.00803 -0.00440 0.01946 0.00537 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0.00273 0.00201 0.00129 H81 1.19251 0.62046 0.05078 1.00000 0.07180 0.00000 0.00000 C82 1.15922 0.64396 0.10530 1.00000 0.02442 0.05973 0.08504 0.01073 0.01634 0.00662 0.05640 0.00889 0.00018 0.00045 0.00017 0.00000 0.00181 0.00266 0.00348 0.00247 0.00200 0.00174 0.00117 H82 1.20009 0.63246 0.12784 1.00000 0.06769 0.00000 0.00000 C83 1.10382 0.66758 0.11841 1.00000 0.02622 0.04719 0.03782 0.00418 0.00592 0.00346 0.03788 0.00691 0.00015 0.00038 0.00013 0.00000 0.00165 0.00212 0.00205 0.00169 0.00145 0.00149 0.00082 H83 1.10705 0.67080 0.15003 1.00000 0.04546 0.00000 0.00000 N61 0.82776 0.51127 0.20224 1.00000 0.01719 0.02260 0.01730 -0.00034 0.00704 -0.00137 0.01862 0.00446 0.00011 0.00024 0.00008 0.00000 0.00110 0.00120 0.00125 0.00099 0.00094 0.00093 0.00049 N62 0.94346 0.60432 0.10312 1.00000 0.01890 0.01876 0.01372 0.00117 0.00489 -0.00112 0.01713 0.00432 0.00010 0.00023 0.00008 0.00000 0.00111 0.00115 0.00118 0.00093 0.00091 0.00091 0.00047 O61 0.74157 0.44227 0.14086 1.00000 0.02100 0.03731 0.02178 -0.00261 0.00569 -0.00500 0.02685 0.00390 0.00009 0.00023 0.00007 0.00000 0.00103 0.00124 0.00114 0.00096 0.00086 0.00091 0.00048 O62 0.92473 0.60922 0.24644 1.00000 0.02678 0.03231 0.01566 -0.00406 0.00552 -0.00909 0.02510 0.00376 0.00009 0.00022 0.00007 0.00000 0.00107 0.00117 0.00108 0.00089 0.00086 0.00090 0.00046 O63 0.90209 0.41673 0.12852 1.00000 0.01813 0.01682 0.01670 0.00096 0.00278 0.00002 0.01775 0.00353 0.00009 0.00019 0.00006 0.00000 0.00092 0.00093 0.00101 0.00078 0.00076 0.00074 0.00040 O64 0.86480 0.63272 0.03298 1.00000 0.02653 0.02689 0.01383 0.00211 0.00229 -0.00170 0.02324 0.00376 0.00009 0.00021 0.00007 0.00000 0.00105 0.00108 0.00104 0.00086 0.00082 0.00085 0.00044 O65 0.80567 0.26075 0.06953 1.00000 0.02953 0.01862 0.02568 -0.00173 0.00389 -0.00136 0.02557 0.00387 0.00010 0.00020 0.00007 0.00000 0.00111 0.00103 0.00119 0.00088 0.00090 0.00085 0.00046 O66 0.75229 0.45817 0.03823 1.00000 0.01921 0.02139 0.02081 -0.00253 0.00133 0.00106 0.02150 0.00365 0.00009 0.00020 0.00007 0.00000 0.00096 0.00100 0.00109 0.00084 0.00081 0.00079 0.00043 Final Structure Factor Calculation for 2008src0845 in P2(1)/n Total number of l.s. parameters = 844 Maximum vector length = 511 Memory required = 8638 / 22995 wR2 = 0.1653 before cycle 16 for 13704 data and 0 / 844 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0218 * P )^2 + 12.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0795 for 8793 Fo > 4sig(Fo) and 0.1262 for all 13704 data wR2 = 0.1653, GooF = S = 1.068, Restrained GooF = 1.068 for all data Occupancy sum of asymmetric unit = 93.00 for non-hydrogen and 60.00 for hydrogen atoms Principal mean square atomic displacements U 0.0247 0.0175 0.0167 C1 0.0220 0.0179 0.0161 C2 0.0195 0.0175 0.0155 C3 0.0240 0.0171 0.0114 C4 0.0230 0.0168 0.0141 C5 0.0234 0.0204 0.0133 C6 0.0205 0.0183 0.0154 C7 0.0249 0.0185 0.0164 C8 0.0395 0.0288 0.0180 C9 0.0291 0.0270 0.0139 C10 0.0251 0.0174 0.0133 C11 0.0264 0.0239 0.0206 C12 0.0364 0.0314 0.0165 C13 0.0404 0.0243 0.0180 C14 0.0345 0.0236 0.0189 C15 0.0270 0.0230 0.0179 C16 0.0230 0.0197 0.0181 C17 0.0250 0.0217 0.0130 C18 0.0404 0.0267 0.0196 C19 0.0522 0.0392 0.0209 C20 0.0476 0.0360 0.0169 C21 0.0491 0.0376 0.0191 C22 0.0408 0.0297 0.0212 C23 0.0223 0.0182 0.0143 N1 0.0235 0.0188 0.0137 N2 0.0402 0.0237 0.0187 O1 0.0370 0.0230 0.0152 O2 0.0237 0.0186 0.0153 O3 0.0292 0.0265 0.0161 O4 0.0308 0.0271 0.0179 O5 0.0315 0.0238 0.0157 O6 0.0252 0.0186 0.0146 C31 0.0265 0.0170 0.0150 C32 0.0219 0.0176 0.0143 C33 0.0208 0.0179 0.0158 C34 0.0204 0.0186 0.0143 C35 0.0258 0.0190 0.0119 C36 0.0226 0.0184 0.0157 C37 0.0229 0.0208 0.0144 C38 0.0400 0.0353 0.0151 C39 0.0277 0.0217 0.0201 C40 0.0253 0.0173 0.0123 C41 0.0251 0.0206 0.0194 C42 0.0344 0.0205 0.0174 C43 0.0395 0.0217 0.0166 C44 0.0375 0.0306 0.0149 C45 0.0315 0.0242 0.0180 C46 0.0317 0.0175 0.0162 C47 0.0271 0.0224 0.0123 C48 0.0475 0.0292 0.0200 C49 0.0771 0.0361 0.0187 C50 0.0836 0.0277 0.0183 C51 0.0581 0.0273 0.0222 C52 0.0337 0.0234 0.0209 C53 0.0225 0.0177 0.0149 N31 0.0244 0.0197 0.0125 N32 0.0407 0.0217 0.0183 O31 0.0385 0.0198 0.0147 O32 0.0211 0.0177 0.0162 O33 0.0298 0.0264 0.0136 O34 0.0300 0.0266 0.0192 O35 0.0299 0.0231 0.0168 O36 0.0235 0.0201 0.0146 C61 0.0212 0.0178 0.0171 C62 0.0232 0.0164 0.0145 C63 0.0224 0.0175 0.0143 C64 0.0206 0.0159 0.0146 C65 0.0205 0.0184 0.0118 C66 0.0223 0.0170 0.0143 C67 0.0236 0.0179 0.0141 C68 0.0406 0.0316 0.0128 C69 0.0275 0.0217 0.0157 C70 0.0281 0.0185 0.0143 C71 0.0228 0.0220 0.0199 C72 0.0336 0.0248 0.0185 C73 0.0422 0.0228 0.0155 C74 0.0398 0.0248 0.0176 C75 0.0270 0.0238 0.0200 C76 0.0244 0.0177 0.0170 C77 0.0279 0.0217 0.0167 C78 0.0488 0.0397 0.0196 C79 0.0918 0.0484 0.0189 C80 0.1138 0.0462 0.0195 C81 0.0899 0.0571 0.0222 C82 0.0488 0.0396 0.0252 C83 0.0230 0.0184 0.0145 N61 0.0204 0.0178 0.0132 N62 0.0388 0.0225 0.0193 O61 0.0391 0.0216 0.0146 O62 0.0211 0.0170 0.0151 O63 0.0311 0.0253 0.0133 O64 0.0343 0.0245 0.0180 O65 0.0282 0.0201 0.0163 O66 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.005 0.009 0.013 0.018 0.023 0.031 0.041 0.060 0.102 1.000 Number in group 1669. 1353. 1256. 1444. 1138. 1473. 1263. 1376. 1353. 1379. GooF 1.165 1.155 1.100 1.135 1.061 1.027 0.993 0.976 0.997 1.023 K 12.500 2.697 1.599 1.285 1.179 1.096 1.026 1.006 0.998 1.000 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.05 1.15 1.32 1.65 inf Number in group 1426. 1331. 1380. 1343. 1381. 1373. 1352. 1384. 1354. 1380. GooF 1.124 1.191 1.147 1.134 1.094 1.129 1.002 0.955 0.923 0.938 K 1.102 1.094 1.073 1.054 1.022 0.997 0.992 0.997 1.024 0.997 R1 0.268 0.250 0.217 0.221 0.155 0.130 0.091 0.076 0.067 0.038 Recommended weighting scheme: WGHT 0.0216 12.6117 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 15 283.19 7.88 5.14 0.007 1.23 14 6 16 1280.27 655.39 4.27 0.062 0.85 0 7 28 292.58 0.01 4.23 0.000 0.83 15 7 15 1013.03 478.71 4.16 0.053 0.80 6 1 9 3911.60 2901.66 4.13 0.130 2.02 1 3 36 534.13 31.18 3.82 0.013 0.78 -12 1 31 223.91 1.81 3.79 0.003 0.95 -8 8 16 192.44 4.32 3.71 0.005 0.99 -13 5 6 150.41 14.41 3.69 0.009 1.25 1 3 32 2249.33 1357.99 3.62 0.089 0.87 -6 0 18 164.81 421.68 3.51 0.050 1.67 -20 1 12 187.09 31.55 3.50 0.014 1.06 22 1 12 261.40 37.85 3.49 0.015 0.79 -8 4 30 -5.72 155.70 3.49 0.030 0.94 8 5 21 192.24 18.84 3.47 0.010 0.95 -15 10 11 309.50 681.31 3.46 0.063 0.79 -11 5 23 17.55 194.60 3.42 0.034 1.04 -20 0 32 224.38 25.25 3.35 0.012 0.82 -1 1 29 473.06 5.20 3.34 0.006 1.02 12 8 15 302.87 18.48 3.31 0.010 0.82 -22 2 29 237.02 10.68 3.28 0.008 0.81 11 4 22 530.10 939.84 3.27 0.074 0.89 -5 4 27 145.45 11.45 3.25 0.008 1.02 5 2 20 124.98 6.23 3.24 0.006 1.22 -5 10 4 355.96 115.20 3.22 0.026 0.93 -22 2 27 280.83 83.79 3.22 0.022 0.83 -2 11 12 -56.50 102.70 3.22 0.024 0.82 -8 11 13 467.83 110.50 3.22 0.025 0.80 -18 8 23 -53.67 123.99 3.22 0.027 0.77 -12 5 15 91.15 4.08 3.20 0.005 1.20 15 7 10 -65.37 109.60 3.18 0.025 0.86 9 4 3 3154.16 2475.83 3.18 0.120 1.57 16 5 12 331.64 119.50 3.15 0.026 0.90 0 5 24 3572.47 4588.51 3.13 0.163 1.03 -25 5 6 158.24 1.99 3.11 0.003 0.78 -17 7 1 134.28 0.05 3.10 0.001 0.91 -13 7 5 146.16 13.71 3.10 0.009 1.05 11 0 29 175.64 0.47 3.08 0.002 0.79 -19 6 29 194.56 12.50 3.07 0.009 0.77 -4 1 15 109.09 2.10 3.04 0.003 1.99 -9 3 24 533.44 928.99 3.03 0.074 1.15 -8 7 26 2225.66 1632.13 3.02 0.097 0.89 0 10 10 498.82 235.73 3.02 0.037 0.91 -8 8 14 170.38 413.55 3.02 0.049 1.01 14 2 24 107.14 0.04 3.02 0.000 0.81 9 4 14 110.58 1.35 3.02 0.003 1.18 8 4 21 178.70 29.10 3.01 0.013 0.99 10 10 13 187.77 456.96 3.01 0.052 0.77 -9 5 24 2824.69 3688.96 3.00 0.147 1.04 8 10 0 125.82 4.84 3.00 0.005 0.89 Bond lengths and angles C1 - Distance Angles O1 1.2050 (0.0032) N1 1.4067 (0.0035) 125.59 (0.26) C4 1.5164 (0.0038) 125.82 (0.26) 108.57 (0.22) C1 - O1 N1 C2 - Distance Angles O2 1.2077 (0.0033) N1 1.3970 (0.0034) 124.91 (0.26) C3 1.5174 (0.0038) 126.31 (0.25) 108.76 (0.23) C2 - O2 N1 C3 - Distance Angles C2 1.5174 (0.0038) C4 1.5395 (0.0035) 105.01 (0.21) C7 1.5763 (0.0037) 114.80 (0.22) 100.75 (0.21) H3 1.0000 111.84 111.84 111.84 C3 - C2 C4 C7 C4 - Distance Angles C1 1.5164 (0.0038) C3 1.5395 (0.0036) 104.88 (0.21) C5 1.5589 (0.0037) 109.65 (0.22) 101.62 (0.21) H4 1.0000 113.26 113.26 113.26 C4 - C1 C3 C5 C5 - Distance Angles O3 1.4285 (0.0031) C8 1.5092 (0.0037) 111.48 (0.22) C6 1.5443 (0.0038) 101.96 (0.20) 117.31 (0.23) C4 1.5589 (0.0037) 101.71 (0.20) 118.25 (0.22) 103.85 (0.21) C5 - O3 C8 C6 C6 - Distance Angles O4 1.2154 (0.0033) N2 1.3516 (0.0034) 128.46 (0.26) C5 1.5443 (0.0038) 128.35 (0.25) 102.92 (0.23) C6 - O4 N2 C7 - Distance Angles O3 1.4327 (0.0032) N2 1.4798 (0.0035) 100.73 (0.21) C10 1.4929 (0.0036) 111.61 (0.22) 114.74 (0.23) C3 1.5763 (0.0037) 101.97 (0.20) 105.62 (0.21) 119.81 (0.24) C7 - O3 N2 C10 C8 - Distance Angles O5 1.2015 (0.0034) O6 1.3359 (0.0033) 125.88 (0.26) C5 1.5092 (0.0037) 124.20 (0.26) 109.92 (0.23) C8 - O5 O6 C9 - Distance Angles O6 1.4587 (0.0033) H9A 0.9800 109.47 H9B 0.9800 109.47 109.47 H9C 0.9800 109.47 109.47 109.47 C9 - O6 H9A H9B C10 - Distance Angles C7 1.4929 (0.0036) H10A 0.9800 109.47 H10B 0.9800 109.47 109.47 H10C 0.9800 109.47 109.47 109.47 C10 - C7 H10A H10B C11 - Distance Angles C16 1.3838 (0.0039) C12 1.3901 (0.0038) 121.59 (0.27) N1 1.4433 (0.0034) 119.59 (0.25) 118.82 (0.25) C11 - C16 C12 C12 - Distance Angles C13 1.3860 (0.0041) C11 1.3901 (0.0038) 118.63 (0.28) H12 0.9500 120.69 120.69 C12 - C13 C11 C13 - Distance Angles C12 1.3860 (0.0041) C14 1.3905 (0.0044) 120.62 (0.28) H13 0.9500 119.69 119.69 C13 - C12 C14 C14 - Distance Angles C15 1.3826 (0.0042) C13 1.3905 (0.0044) 119.90 (0.28) H14 0.9500 120.05 120.05 C14 - C15 C13 C15 - Distance Angles C14 1.3826 (0.0042) C16 1.3950 (0.0040) 120.28 (0.28) H15 0.9500 119.86 119.86 C15 - C14 C16 C16 - Distance Angles C11 1.3838 (0.0039) C15 1.3950 (0.0040) 118.88 (0.27) H16 0.9500 120.56 120.56 C16 - C11 C15 C17 - Distance Angles N2 1.4681 (0.0034) C18 1.5191 (0.0037) 114.53 (0.23) H17A 0.9900 108.63 108.63 H17B 0.9900 108.63 108.63 107.58 C17 - N2 C18 H17A C18 - Distance Angles C23 1.3856 (0.0041) C19 1.3878 (0.0040) 118.48 (0.27) C17 1.5191 (0.0037) 121.20 (0.26) 120.19 (0.26) C18 - C23 C19 C19 - Distance Angles C18 1.3878 (0.0040) C20 1.3922 (0.0043) 121.01 (0.30) H19 0.9500 119.49 119.49 C19 - C18 C20 C20 - Distance Angles C21 1.3777 (0.0047) C19 1.3922 (0.0043) 119.60 (0.30) H20 0.9500 120.20 120.20 C20 - C21 C19 C21 - Distance Angles C22 1.3761 (0.0046) C20 1.3777 (0.0047) 120.07 (0.29) H21 0.9500 119.96 119.96 C21 - C22 C20 C22 - Distance Angles C21 1.3761 (0.0046) C23 1.3895 (0.0043) 120.22 (0.31) H22 0.9500 119.89 119.89 C22 - C21 C23 C23 - Distance Angles C18 1.3856 (0.0041) C22 1.3895 (0.0043) 120.60 (0.30) H23 0.9500 119.70 119.70 C23 - C18 C22 N1 - Distance Angles C2 1.3970 (0.0034) C1 1.4067 (0.0035) 112.29 (0.22) C11 1.4433 (0.0034) 124.89 (0.23) 122.78 (0.22) N1 - C2 C1 N2 - Distance Angles C6 1.3516 (0.0034) C17 1.4681 (0.0034) 121.75 (0.23) C7 1.4798 (0.0035) 107.53 (0.22) 124.81 (0.22) N2 - C6 C17 O1 - Distance Angles C1 1.2050 (0.0033) O1 - O2 - Distance Angles C2 1.2077 (0.0033) O2 - O3 - Distance Angles C5 1.4285 (0.0031) C7 1.4327 (0.0032) 97.31 (0.19) O3 - C5 O4 - Distance Angles C6 1.2154 (0.0033) O4 - O5 - Distance Angles C8 1.2015 (0.0034) O5 - O6 - Distance Angles C8 1.3359 (0.0033) C9 1.4587 (0.0033) 115.26 (0.22) O6 - C8 C31 - Distance Angles O31 1.2069 (0.0033) N31 1.3938 (0.0036) 126.01 (0.26) C34 1.5169 (0.0037) 125.20 (0.26) 108.78 (0.23) C31 - O31 N31 C32 - Distance Angles O32 1.2089 (0.0033) N31 1.4019 (0.0034) 124.84 (0.25) C33 1.5176 (0.0038) 126.50 (0.25) 108.63 (0.23) C32 - O32 N31 C33 - Distance Angles C32 1.5176 (0.0038) C34 1.5468 (0.0037) 104.74 (0.22) C37 1.5654 (0.0037) 114.64 (0.22) 100.95 (0.21) H33 1.0000 111.92 111.92 111.92 C33 - C32 C34 C37 C34 - Distance Angles C31 1.5169 (0.0037) C33 1.5468 (0.0037) 104.76 (0.22) C35 1.5619 (0.0037) 109.91 (0.22) 101.30 (0.20) H34 1.0000 113.31 113.31 113.31 C34 - C31 C33 C35 C35 - Distance Angles O33 1.4279 (0.0032) C38 1.5092 (0.0037) 112.03 (0.22) C36 1.5399 (0.0037) 101.76 (0.20) 116.94 (0.23) C34 1.5619 (0.0037) 101.65 (0.21) 118.26 (0.22) 103.93 (0.21) C35 - O33 C38 C36 C36 - Distance Angles O34 1.2196 (0.0033) N32 1.3424 (0.0035) 128.03 (0.26) C35 1.5399 (0.0037) 128.52 (0.25) 103.36 (0.23) C36 - O34 N32 C37 - Distance Angles O33 1.4349 (0.0032) N32 1.4841 (0.0035) 100.56 (0.21) C40 1.5030 (0.0037) 111.83 (0.22) 114.70 (0.22) C33 1.5654 (0.0037) 102.25 (0.20) 105.11 (0.21) 120.01 (0.24) C37 - O33 N32 C40 C38 - Distance Angles O35 1.1972 (0.0033) O36 1.3332 (0.0033) 126.33 (0.26) C35 1.5092 (0.0037) 123.84 (0.26) 109.79 (0.23) C38 - O35 O36 C39 - Distance Angles O36 1.4600 (0.0033) H39A 0.9800 109.47 H39B 0.9800 109.47 109.47 H39C 0.9800 109.47 109.47 109.47 C39 - O36 H39A H39B C40 - Distance Angles C37 1.5030 (0.0037) H40A 0.9800 109.47 H40B 0.9800 109.47 109.47 H40C 0.9800 109.47 109.47 109.47 C40 - C37 H40A H40B C41 - Distance Angles C42 1.3794 (0.0039) C46 1.3882 (0.0038) 121.27 (0.26) N31 1.4466 (0.0034) 120.06 (0.24) 118.67 (0.25) C41 - C42 C46 C42 - Distance Angles C41 1.3794 (0.0039) C43 1.3943 (0.0039) 119.25 (0.27) H42 0.9500 120.38 120.38 C42 - C41 C43 C43 - Distance Angles C44 1.3847 (0.0042) C42 1.3943 (0.0039) 119.75 (0.28) H43 0.9500 120.12 120.12 C43 - C44 C42 C44 - Distance Angles C43 1.3847 (0.0042) C45 1.3875 (0.0043) 120.50 (0.28) H44 0.9500 119.75 119.75 C44 - C43 C45 C45 - Distance Angles C46 1.3853 (0.0040) C44 1.3875 (0.0043) 119.93 (0.27) H45 0.9500 120.03 120.03 C45 - C46 C44 C46 - Distance Angles C45 1.3853 (0.0040) C41 1.3882 (0.0038) 119.23 (0.28) H46 0.9500 120.38 120.38 C46 - C45 C41 C47 - Distance Angles N32 1.4582 (0.0034) C48 1.5152 (0.0039) 114.08 (0.23) H47A 0.9900 108.73 108.73 H47B 0.9900 108.73 108.73 107.64 C47 - N32 C48 H47A C48 - Distance Angles C53 1.3859 (0.0041) C49 1.3873 (0.0039) 119.18 (0.28) C47 1.5152 (0.0039) 122.37 (0.25) 118.38 (0.27) C48 - C53 C49 C49 - Distance Angles C48 1.3873 (0.0039) C50 1.3882 (0.0048) 120.16 (0.33) H49 0.9500 119.92 119.92 C49 - C48 C50 C50 - Distance Angles C51 1.3789 (0.0056) C49 1.3882 (0.0048) 120.48 (0.32) H50 0.9500 119.76 119.76 C50 - C51 C49 C51 - Distance Angles C52 1.3771 (0.0050) C50 1.3789 (0.0056) 119.39 (0.31) H51 0.9500 120.30 120.30 C51 - C52 C50 C52 - Distance Angles C51 1.3771 (0.0050) C53 1.3874 (0.0041) 120.61 (0.34) H52 0.9500 119.69 119.69 C52 - C51 C53 C53 - Distance Angles C48 1.3859 (0.0041) C52 1.3874 (0.0041) 120.15 (0.30) H53 0.9500 119.93 119.93 C53 - C48 C52 N31 - Distance Angles C31 1.3938 (0.0036) C32 1.4019 (0.0034) 112.58 (0.22) C41 1.4466 (0.0034) 122.85 (0.22) 124.54 (0.23) N31 - C31 C32 N32 - Distance Angles C36 1.3424 (0.0035) C47 1.4582 (0.0034) 123.19 (0.24) C37 1.4841 (0.0035) 107.60 (0.22) 126.01 (0.22) N32 - C36 C47 O31 - Distance Angles C31 1.2069 (0.0033) O31 - O32 - Distance Angles C32 1.2089 (0.0033) O32 - O33 - Distance Angles C35 1.4279 (0.0032) C37 1.4349 (0.0032) 97.39 (0.19) O33 - C35 O34 - Distance Angles C36 1.2196 (0.0033) O34 - O35 - Distance Angles C38 1.1972 (0.0033) O35 - O36 - Distance Angles C38 1.3332 (0.0033) C39 1.4600 (0.0033) 115.20 (0.22) O36 - C38 C61 - Distance Angles O61 1.2056 (0.0033) N61 1.3909 (0.0035) 125.42 (0.26) C64 1.5152 (0.0038) 125.65 (0.26) 108.92 (0.23) C61 - O61 N61 C62 - Distance Angles O62 1.2056 (0.0032) N61 1.4052 (0.0033) 125.38 (0.25) C63 1.5181 (0.0038) 126.63 (0.25) 107.99 (0.22) C62 - O62 N61 C63 - Distance Angles C62 1.5181 (0.0038) C64 1.5363 (0.0037) 105.27 (0.22) C67 1.5743 (0.0037) 113.43 (0.22) 101.06 (0.21) H63 1.0000 112.12 112.12 112.12 C63 - C62 C64 C67 C64 - Distance Angles C61 1.5152 (0.0038) C63 1.5363 (0.0037) 104.66 (0.22) C65 1.5604 (0.0036) 109.47 (0.22) 101.73 (0.21) H64 1.0000 113.35 113.35 113.35 C64 - C61 C63 C65 C65 - Distance Angles O63 1.4325 (0.0031) C68 1.5104 (0.0037) 112.12 (0.21) C66 1.5376 (0.0037) 102.03 (0.20) 116.67 (0.23) C64 1.5604 (0.0036) 101.08 (0.21) 118.01 (0.22) 104.70 (0.21) C65 - O63 C68 C66 C66 - Distance Angles O64 1.2146 (0.0032) N62 1.3626 (0.0033) 128.33 (0.25) C65 1.5376 (0.0037) 128.65 (0.24) 102.91 (0.22) C66 - O64 N62 C67 - Distance Angles O63 1.4392 (0.0031) N62 1.4806 (0.0034) 100.10 (0.20) C70 1.4937 (0.0036) 112.21 (0.22) 115.50 (0.22) C63 1.5743 (0.0037) 101.91 (0.20) 105.96 (0.21) 118.77 (0.24) C67 - O63 N62 C70 C68 - Distance Angles O65 1.2013 (0.0033) O66 1.3350 (0.0033) 126.23 (0.26) C65 1.5104 (0.0037) 124.32 (0.26) 109.41 (0.23) C68 - O65 O66 C69 - Distance Angles O66 1.4580 (0.0032) H69A 0.9800 109.47 H69B 0.9800 109.47 109.47 H69C 0.9800 109.47 109.47 109.47 C69 - O66 H69A H69B C70 - Distance Angles C67 1.4937 (0.0036) H70A 0.9800 109.47 H70B 0.9800 109.47 109.47 H70C 0.9800 109.47 109.47 109.47 C70 - C67 H70A H70B C71 - Distance Angles C72 1.3865 (0.0040) C76 1.3886 (0.0038) 121.51 (0.27) N61 1.4454 (0.0035) 119.87 (0.24) 118.62 (0.26) C71 - C72 C76 C72 - Distance Angles C71 1.3865 (0.0040) C73 1.3907 (0.0040) 118.93 (0.26) H72 0.9500 120.53 120.53 C72 - C71 C73 C73 - Distance Angles C74 1.3901 (0.0042) C72 1.3907 (0.0040) 120.32 (0.28) H73 0.9500 119.84 119.84 C73 - C74 C72 C74 - Distance Angles C75 1.3886 (0.0044) C73 1.3901 (0.0042) 119.89 (0.28) H74 0.9500 120.06 120.06 C74 - C75 C73 C75 - Distance Angles C74 1.3886 (0.0044) C76 1.3894 (0.0041) 120.44 (0.28) H75 0.9500 119.78 119.78 C75 - C74 C76 C76 - Distance Angles C71 1.3886 (0.0038) C75 1.3894 (0.0041) 118.86 (0.28) H76 0.9500 120.57 120.57 C76 - C71 C75 C77 - Distance Angles N62 1.4687 (0.0033) C78 1.5114 (0.0038) 114.63 (0.22) H77A 0.9900 108.61 108.61 H77B 0.9900 108.61 108.61 107.57 C77 - N62 C78 H77A C78 - Distance Angles C83 1.3797 (0.0042) C79 1.3879 (0.0043) 118.56 (0.29) C77 1.5114 (0.0038) 121.22 (0.29) 120.06 (0.28) C78 - C83 C79 C79 - Distance Angles C78 1.3879 (0.0043) C80 1.3890 (0.0048) 120.31 (0.36) H79 0.9500 119.85 119.85 C79 - C78 C80 C80 - Distance Angles C81 1.3702 (0.0062) C79 1.3890 (0.0048) 120.20 (0.39) H80 0.9500 119.90 119.90 C80 - C81 C79 C81 - Distance Angles C82 1.3685 (0.0062) C80 1.3702 (0.0062) 120.20 (0.35) H81 0.9500 119.90 119.90 C81 - C82 C80 C82 - Distance Angles C81 1.3685 (0.0062) C83 1.3897 (0.0049) 119.80 (0.38) H82 0.9500 120.10 120.10 C82 - C81 C83 C83 - Distance Angles C78 1.3797 (0.0042) C82 1.3897 (0.0050) 120.92 (0.37) H83 0.9500 119.54 119.54 C83 - C78 C82 N61 - Distance Angles C61 1.3909 (0.0035) C62 1.4052 (0.0033) 112.64 (0.22) C71 1.4454 (0.0035) 123.57 (0.22) 123.78 (0.23) N61 - C61 C62 N62 - Distance Angles C66 1.3626 (0.0033) C77 1.4687 (0.0033) 121.45 (0.23) C67 1.4806 (0.0034) 107.47 (0.21) 124.96 (0.22) N62 - C66 C77 O61 - Distance Angles C61 1.2056 (0.0033) O61 - O62 - Distance Angles C62 1.2056 (0.0032) O62 - O63 - Distance Angles C65 1.4325 (0.0031) C67 1.4392 (0.0031) 97.37 (0.19) O63 - C65 O64 - Distance Angles C66 1.2146 (0.0032) O64 - O65 - Distance Angles C68 1.2013 (0.0033) O65 - O66 - Distance Angles C68 1.3350 (0.0033) C69 1.4580 (0.0032) 115.26 (0.22) O66 - C68 FMAP and GRID set by program FMAP 2 3 38 GRID -0.714 -2 -2 0.714 2 2 R1 = 0.1261 for 13704 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.33 at 0.9198 0.5887 0.1569 [ 0.78 A from C67 ] Deepest hole -0.27 at 0.8221 0.4074 0.0488 [ 0.86 A from C68 ] Mean = 0.00, Rms deviation from mean = 0.06 e/A^3, Highest memory used = 7884 / 50382 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.9198 0.5887 0.1569 1.00000 0.05 0.33 0.78 C67 0.80 C63 1.46 H63 1.84 O63 Q2 1 0.8351 0.5400 0.1123 1.00000 0.05 0.31 0.74 C64 0.82 C65 1.45 H64 1.81 O63 Q3 1 0.3003 0.0417 0.0857 1.00000 0.05 0.31 0.77 C35 0.80 C36 1.77 O34 1.78 O33 Q4 1 1.0848 -0.0813 0.3206 1.00000 0.05 0.30 0.75 C3 0.84 C7 1.51 H3 1.73 O3 Q5 1 0.9947 0.0506 0.2490 1.00000 0.05 0.29 0.73 C5 0.78 C8 1.75 O5 1.78 O6 Shortest distances between peaks (including symmetry equivalents) 1 2 1.98 4 5 2.76 Time profile in seconds ----------------------- 0.14: Read and process instructions 0.00: Fit rigid groups 0.02: Interpret restraints etc. 0.00: Generate connectivity array 0.00: 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 0.00: Analyse other restraints etc. 2.30: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.03: OSF, H-atoms from difference map 0.03: Set up l.s. refinement 0.02: Generate idealized H-atoms 3.59: Structure factors and derivatives 158.67: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.02: Apply other restraints 10.27: Solve l.s. equations 0.00: Generate HTAB table 0.16: Other dependent quantities, CIF, tables 0.47: Analysis of variance 0.13: Merge reflections for Fourier and .fcf 0.09: Fourier summations 0.19: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008src0845 finished at 14:16:02 Total CPU time: 175.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++