TITL 01src497 in P2/c CELL 0.71073 24.7998 16.6806 24.9057 90 107.161 90 ZERR 8 0.0005 0.0003 0.0005 0 0.003 0 LATT 1 SYMM -X, Y, 1/2-Z SFAC C H N O UNIT 432 480 32 48 N1 3 -0.304607 0.231834 0.008579 11.00000 0.03426 0.02174 = 0.02515 -0.00062 0.01074 -0.00038 AFIX 43 H1 2 -0.319543 0.259279 0.030811 11.00000 -1.20000 AFIX 0 N2 3 -0.309218 0.130617 0.067996 11.00000 0.03688 0.03050 = 0.02694 0.00665 0.00882 -0.00352 N3 3 -0.155093 0.227590 -0.089216 11.00000 0.02976 0.02110 = 0.02280 0.00298 0.00947 -0.00185 AFIX 43 H3 2 -0.149091 0.256273 -0.116553 11.00000 -1.20000 AFIX 0 N4 3 -0.185003 0.128471 -0.154996 11.00000 0.02408 0.02598 = 0.03174 -0.00558 0.00732 -0.00142 O1 4 -0.352218 0.601701 -0.031626 11.00000 0.03055 0.02524 = 0.04702 0.00026 0.01610 0.00304 O2 4 -0.208881 0.585281 0.033742 11.00000 0.03719 0.02626 = 0.02512 -0.00170 0.01170 -0.00026 O3 4 -0.119493 0.602672 -0.043249 11.00000 0.02952 0.02404 = 0.06356 0.00304 0.01770 -0.00111 O4 4 -0.257962 0.584459 -0.107246 11.00000 0.04065 0.02449 = 0.02779 0.00386 0.01384 0.00152 O5 4 -0.278639 0.244173 -0.072311 11.00000 0.03405 0.03126 = 0.02673 -0.00322 0.01119 -0.00068 O6 4 -0.154029 0.233680 0.002455 11.00000 0.04710 0.03229 = 0.01994 0.00620 0.00814 -0.00466 C1 1 -0.410906 0.613496 -0.035994 11.00000 0.02999 0.04223 = 0.05757 0.00451 0.01826 0.00458 AFIX 23 H1A 2 -0.420072 0.587201 -0.004135 11.00000 -1.20000 H1B 2 -0.435044 0.589900 -0.071422 11.00000 -1.20000 AFIX 0 C2 1 -0.421155 0.702610 -0.035081 11.00000 0.04331 0.04217 = 0.05355 0.00264 0.01988 0.01344 AFIX 23 H2A 2 -0.461937 0.712334 -0.041391 11.00000 -1.20000 H2B 2 -0.410275 0.728250 -0.066206 11.00000 -1.20000 AFIX 0 C3 1 -0.388242 0.740860 0.019903 11.00000 0.08142 0.05487 = 0.05844 -0.01594 0.00945 0.02028 AFIX 33 H3A 2 -0.395863 0.798594 0.018397 11.00000 -1.50000 H3B 2 -0.347798 0.731863 0.026184 11.00000 -1.50000 H3C 2 -0.399746 0.716899 0.050742 11.00000 -1.50000 AFIX 0 C4 1 -0.223319 0.666763 0.043406 11.00000 0.03760 0.02648 = 0.03210 -0.00137 0.01249 0.00269 AFIX 23 H4A 2 -0.238836 0.667954 0.075745 11.00000 -1.20000 H4B 2 -0.252965 0.686354 0.009950 11.00000 -1.20000 AFIX 0 C5 1 -0.172923 0.721709 0.055113 11.00000 0.04820 0.02753 = 0.04639 -0.00560 0.01899 -0.00349 AFIX 23 H5A 2 -0.155899 0.718546 0.023876 11.00000 -1.20000 H5B 2 -0.144170 0.704728 0.090063 11.00000 -1.20000 AFIX 0 C6 1 -0.191029 0.807605 0.061343 11.00000 0.07462 0.03385 = 0.08085 -0.00781 0.02507 -0.00540 AFIX 33 H6A 2 -0.158122 0.843053 0.068901 11.00000 -1.50000 H6B 2 -0.207419 0.810638 0.092598 11.00000 -1.50000 H6C 2 -0.219197 0.824393 0.026540 11.00000 -1.50000 AFIX 0 C7 1 -0.061877 0.623319 -0.039682 11.00000 0.02855 0.03434 = 0.04705 0.00463 0.01582 -0.00010 AFIX 23 H7A 2 -0.054154 0.609832 -0.075419 11.00000 -1.20000 H7B 2 -0.035479 0.592426 -0.009097 11.00000 -1.20000 AFIX 0 C8 1 -0.053450 0.711162 -0.028274 11.00000 0.03416 0.03561 = 0.03893 0.00445 0.01049 -0.00475 AFIX 23 H8A 2 -0.062420 0.724250 0.006912 11.00000 -1.20000 H8B 2 -0.079830 0.741454 -0.059231 11.00000 -1.20000 AFIX 0 C9 1 0.006061 0.736921 -0.022900 11.00000 0.03930 0.04689 = 0.03293 0.00683 0.01126 -0.00502 AFIX 33 H9A 2 0.009796 0.794675 -0.015519 11.00000 -1.50000 H9B 2 0.014882 0.724968 -0.057909 11.00000 -1.50000 H9C 2 0.032264 0.707898 0.008228 11.00000 -1.50000 AFIX 0 C10 1 -0.246217 0.667327 -0.115093 11.00000 0.03950 0.02999 = 0.03102 0.00119 0.01350 -0.00177 AFIX 23 H10A 2 -0.233178 0.672359 -0.148876 11.00000 -1.20000 H10B 2 -0.215306 0.685876 -0.082330 11.00000 -1.20000 AFIX 0 C11 1 -0.296962 0.720285 -0.121847 11.00000 0.04032 0.03060 = 0.04056 0.00709 0.01639 0.00531 AFIX 23 H11A 2 -0.312653 0.711154 -0.090129 11.00000 -1.20000 H11B 2 -0.326402 0.706162 -0.157068 11.00000 -1.20000 AFIX 0 C12 1 -0.281314 0.808379 -0.123482 11.00000 0.05335 0.03456 = 0.06797 0.00385 0.02336 0.00534 AFIX 33 H12A 2 -0.315002 0.841573 -0.128203 11.00000 -1.50000 H12B 2 -0.266044 0.817523 -0.155047 11.00000 -1.50000 H12C 2 -0.252831 0.822710 -0.088247 11.00000 -1.50000 AFIX 0 C13 1 -0.338381 0.520659 -0.032468 11.00000 0.02355 0.02468 = 0.03468 0.00228 0.01073 -0.00135 C14 1 -0.346599 0.482692 -0.084040 11.00000 0.02724 0.02817 = 0.03206 0.00077 0.00902 -0.00356 C15 1 -0.330702 0.402934 -0.083420 11.00000 0.02767 0.02672 = 0.02303 -0.00406 0.00585 -0.00549 AFIX 43 H15 2 -0.335085 0.376039 -0.118071 11.00000 -1.20000 AFIX 0 C16 1 -0.308616 0.361496 -0.033632 11.00000 0.02259 0.02565 = 0.02559 -0.00114 0.00729 -0.00431 C17 1 -0.299054 0.402184 0.016900 11.00000 0.02764 0.02785 = 0.02397 0.00343 0.00901 -0.00376 AFIX 43 H17 2 -0.282437 0.374532 0.051142 11.00000 -1.20000 AFIX 0 C18 1 -0.313244 0.482346 0.018464 11.00000 0.02406 0.02913 = 0.02902 -0.00369 0.01406 -0.00575 C19 1 -0.297578 0.525864 0.074810 11.00000 0.03950 0.03216 = 0.03393 -0.00339 0.01946 -0.00537 AFIX 23 H19A 2 -0.304318 0.584119 0.068749 11.00000 -1.20000 H19B 2 -0.321159 0.506017 0.097881 11.00000 -1.20000 AFIX 0 C20 1 -0.236107 0.510646 0.104723 11.00000 0.04597 0.02389 = 0.02059 -0.00855 0.01229 -0.00466 C21 1 -0.194444 0.536131 0.080456 11.00000 0.03630 0.02048 = 0.02239 -0.00807 0.00483 -0.00067 C22 1 -0.139465 0.506575 0.098399 11.00000 0.03698 0.02520 = 0.02689 -0.01181 0.00332 -0.00100 C23 1 -0.125143 0.456193 0.144743 11.00000 0.04992 0.03033 = 0.03402 -0.01061 -0.00356 0.00663 AFIX 43 H23 2 -0.087691 0.436179 0.158115 11.00000 -1.20000 AFIX 0 C24 1 -0.164290 0.434330 0.172048 11.00000 0.06113 0.02966 = 0.02757 -0.00191 0.00322 -0.00026 AFIX 43 H24 2 -0.153245 0.401742 0.204758 11.00000 -1.20000 AFIX 0 C25 1 -0.219280 0.460271 0.151327 11.00000 0.05867 0.02838 = 0.02566 -0.00605 0.01427 -0.00662 AFIX 43 H25 2 -0.246314 0.443450 0.169201 11.00000 -1.20000 AFIX 0 C26 1 -0.099155 0.524001 0.064006 11.00000 0.02747 0.02889 = 0.04312 -0.00841 0.00173 0.00132 AFIX 23 H26A 2 -0.098116 0.582430 0.057405 11.00000 -1.20000 H26B 2 -0.060604 0.506485 0.085189 11.00000 -1.20000 AFIX 0 C27 1 -0.118010 0.480296 0.007843 11.00000 0.02082 0.02928 = 0.03726 -0.00083 0.01078 0.00002 C28 1 -0.129442 0.520794 -0.043578 11.00000 0.02494 0.02168 = 0.04739 0.00386 0.01630 0.00151 C29 1 -0.153223 0.482244 -0.094611 11.00000 0.03200 0.02663 = 0.03391 0.00486 0.01827 0.00553 C30 1 -0.162526 0.400273 -0.093624 11.00000 0.03295 0.03215 = 0.02210 -0.00071 0.01312 0.00448 AFIX 43 H30 2 -0.179360 0.373046 -0.127996 11.00000 -1.20000 AFIX 0 C31 1 -0.147895 0.356917 -0.043741 11.00000 0.02633 0.02320 = 0.02097 0.00125 0.00932 0.00195 C32 1 -0.127253 0.398644 0.006530 11.00000 0.02641 0.02915 = 0.02549 0.00249 0.00804 0.00366 AFIX 43 H32 2 -0.119283 0.370067 0.040983 11.00000 -1.20000 AFIX 0 C33 1 -0.171306 0.527308 -0.150500 11.00000 0.05402 0.03365 = 0.04003 0.01195 0.03157 0.01315 AFIX 23 H33A 2 -0.164528 0.585416 -0.143622 11.00000 -1.20000 H33B 2 -0.148453 0.508884 -0.174690 11.00000 -1.20000 AFIX 0 C34 1 -0.232994 0.513057 -0.180034 11.00000 0.04884 0.02574 = 0.02730 0.01016 0.01705 0.01192 C35 1 -0.273887 0.538410 -0.155870 11.00000 0.04567 0.02058 = 0.02189 0.00678 0.01373 0.00643 C36 1 -0.329633 0.512314 -0.175161 11.00000 0.04229 0.02687 = 0.02561 0.00884 0.00544 0.00595 C37 1 -0.345523 0.464949 -0.223776 11.00000 0.05670 0.03470 = 0.02669 0.00163 -0.00106 0.00165 AFIX 43 H37 2 -0.383427 0.446964 -0.237974 11.00000 -1.20000 AFIX 0 C38 1 -0.306955 0.444298 -0.251056 11.00000 0.07968 0.03238 = 0.02709 0.00143 0.01140 0.01463 AFIX 43 H38 2 -0.318696 0.414952 -0.285227 11.00000 -1.20000 AFIX 0 C39 1 -0.250933 0.466141 -0.228886 11.00000 0.07191 0.03175 = 0.03081 0.01062 0.02389 0.01945 AFIX 43 H39 2 -0.224166 0.449105 -0.247026 11.00000 -1.20000 AFIX 0 C40 1 -0.368616 0.526958 -0.139726 11.00000 0.03370 0.03023 = 0.03017 0.00419 0.00146 0.00202 AFIX 23 H40A 2 -0.407043 0.507795 -0.159887 11.00000 -1.20000 H40B 2 -0.370729 0.585129 -0.132722 11.00000 -1.20000 AFIX 0 C41 1 -0.295343 0.274165 -0.035215 11.00000 0.02366 0.03019 = 0.02077 -0.00043 0.00306 -0.00522 C42 1 -0.293540 0.151195 0.022593 11.00000 0.01728 0.03008 = 0.02747 0.00357 0.00116 -0.00176 C43 1 -0.268517 0.098187 -0.005530 11.00000 0.03852 0.03040 = 0.03991 0.00554 0.01665 0.00336 AFIX 43 H43 2 -0.257029 0.114891 -0.036944 11.00000 -1.20000 AFIX 0 C44 1 -0.260864 0.020434 0.013618 11.00000 0.06214 0.03388 = 0.06114 0.00780 0.03194 0.01259 AFIX 43 H44 2 -0.243618 -0.017532 -0.004535 11.00000 -1.20000 AFIX 0 C45 1 -0.278302 -0.002680 0.059441 11.00000 0.05805 0.02671 = 0.06047 0.01370 0.02165 0.00629 AFIX 43 H45 2 -0.273999 -0.056558 0.072371 11.00000 -1.20000 AFIX 0 C46 1 -0.301890 0.053916 0.085681 11.00000 0.03853 0.03271 = 0.03663 0.00650 0.01128 -0.00456 C47 1 -0.321167 0.034972 0.136212 11.00000 0.08544 0.04098 = 0.05361 0.02129 0.02924 0.00053 AFIX 33 H47A 2 -0.336473 0.083522 0.148415 11.00000 -1.50000 H47B 2 -0.289085 0.015484 0.166763 11.00000 -1.50000 H47C 2 -0.350487 -0.006421 0.126345 11.00000 -1.50000 AFIX 0 C48 1 -0.153096 0.267954 -0.040792 11.00000 0.02145 0.02979 = 0.01903 -0.00025 0.00254 -0.00162 C49 1 -0.165633 0.145625 -0.100162 11.00000 0.02046 0.02707 = 0.03108 0.00090 0.01134 -0.00034 C50 1 -0.155904 0.087737 -0.058230 11.00000 0.03672 0.02793 = 0.03364 0.00589 0.01233 0.00493 AFIX 43 H50 2 -0.141556 0.101408 -0.019594 11.00000 -1.20000 AFIX 0 C51 1 -0.168096 0.009497 -0.075447 11.00000 0.06069 0.02813 = 0.06394 0.01291 0.03714 0.00815 AFIX 43 H51 2 -0.161754 -0.032147 -0.048273 11.00000 -1.20000 AFIX 0 C52 1 -0.189506 -0.008925 -0.132005 11.00000 0.04395 0.02955 = 0.06506 -0.00784 0.02873 -0.00265 AFIX 43 H52 2 -0.198803 -0.062658 -0.143769 11.00000 -1.20000 AFIX 0 C53 1 -0.197069 0.051775 -0.170794 11.00000 0.02812 0.02786 = 0.04805 -0.00643 0.01493 -0.00009 C54 1 -0.221477 0.035950 -0.232655 11.00000 0.03621 0.03900 = 0.05733 -0.02261 0.00704 0.00027 AFIX 33 H54A 2 -0.223715 0.086347 -0.253424 11.00000 -1.50000 H54B 2 -0.259370 0.013103 -0.239990 11.00000 -1.50000 H54C 2 -0.197258 -0.001918 -0.244883 11.00000 -1.50000 AFIX 0 MOLE 2 N5 3 0.210216 0.741288 0.243389 11.00000 0.02516 0.03235 = 0.01890 0.00314 0.00581 -0.00226 AFIX 43 H5 2 0.209775 0.772077 0.214571 11.00000 -1.20000 AFIX 0 N6 3 0.123457 0.701925 0.188081 11.00000 0.02621 0.02966 = 0.02527 -0.00201 0.00957 -0.00460 O7 4 0.450379 0.948232 0.123877 11.00000 0.02744 0.03738 = 0.02668 0.00815 0.00518 0.00026 O8 4 0.437065 0.932907 0.261253 11.00000 0.02971 0.03770 = 0.03130 -0.00067 0.01077 -0.00269 O9 4 0.264742 0.703118 0.330488 11.00000 0.03303 0.05837 = 0.02384 0.01092 0.00597 -0.00088 C55 1 0.424496 0.959505 0.064854 11.00000 0.04990 0.06055 = 0.03380 0.01711 -0.00339 0.00112 AFIX 23 H55A 2 0.385176 0.939484 0.054180 11.00000 -1.20000 H55B 2 0.445441 0.928906 0.043386 11.00000 -1.20000 AFIX 0 C56 1 0.424871 1.047281 0.051070 11.00000 0.05984 0.06253 = 0.05544 0.03141 0.00095 0.00487 AFIX 23 H56A 2 0.404801 1.077292 0.073658 11.00000 -1.20000 H56B 2 0.403972 1.055248 0.010927 11.00000 -1.20000 AFIX 0 C57 1 0.483895 1.081497 0.062288 11.00000 0.06295 0.06332 = 0.07660 0.02840 0.01763 0.00322 AFIX 33 H57A 2 0.481442 1.138830 0.053300 11.00000 -1.50000 H57B 2 0.503488 1.053722 0.038809 11.00000 -1.50000 H57C 2 0.504852 1.074024 0.101997 11.00000 -1.50000 AFIX 0 C58 1 0.437641 1.014389 0.280256 11.00000 0.04356 0.04106 = 0.03943 -0.00022 0.01460 -0.00627 AFIX 23 H58A 2 0.476888 1.034697 0.290897 11.00000 -1.20000 H58B 2 0.424729 1.015506 0.314260 11.00000 -1.20000 AFIX 0 C59 1 0.400947 1.068967 0.236838 11.00000 0.05768 0.04948 = 0.05822 0.00177 0.00119 -0.00110 AFIX 23 H59A 2 0.361259 1.050685 0.227254 11.00000 -1.20000 H59B 2 0.412854 1.067149 0.202254 11.00000 -1.20000 AFIX 0 C60 1 0.405368 1.155505 0.259195 11.00000 0.10798 0.04523 = 0.08276 0.00423 0.00114 0.00617 AFIX 33 H60A 2 0.381448 1.190682 0.230365 11.00000 -1.50000 H60B 2 0.444651 1.173569 0.268469 11.00000 -1.50000 H60C 2 0.392822 1.157355 0.292982 11.00000 -1.50000 AFIX 0 C61 1 0.455744 0.867525 0.138421 11.00000 0.02948 0.03209 = 0.01739 0.00298 0.00496 0.00023 C62 1 0.504883 0.827385 0.137813 11.00000 0.02788 0.03651 = 0.01554 -0.00262 0.00420 0.00031 C63 1 0.509453 0.746423 0.151025 11.00000 0.02694 0.04016 = 0.02915 -0.00577 0.00664 0.00307 AFIX 43 H63 2 0.542447 0.717998 0.150370 11.00000 -1.20000 AFIX 0 C64 1 0.466715 0.706455 0.165135 11.00000 0.04068 0.02906 = 0.03972 -0.00549 0.01261 -0.00294 AFIX 43 H64 2 0.469428 0.650421 0.172246 11.00000 -1.20000 AFIX 0 C65 1 0.419775 0.748945 0.168825 11.00000 0.03034 0.03606 = 0.02955 -0.00350 0.01000 -0.00855 AFIX 43 H65 2 0.391494 0.722133 0.180728 11.00000 -1.20000 AFIX 0 C66 1 0.413452 0.829474 0.155505 11.00000 0.02551 0.03788 = 0.01514 -0.00402 0.00395 -0.00263 C67 1 0.362739 0.874866 0.162302 11.00000 0.02343 0.04370 = 0.02284 0.00345 0.00341 -0.00099 AFIX 23 H67A 2 0.368520 0.933140 0.158851 11.00000 -1.20000 H67B 2 0.328525 0.858991 0.132066 11.00000 -1.20000 AFIX 0 C68 1 0.354289 0.857370 0.218875 11.00000 0.01978 0.03313 = 0.02448 0.00153 0.00625 0.00417 C69 1 0.393674 0.885793 0.267690 11.00000 0.01922 0.03459 = 0.02836 0.00122 0.00858 0.00009 C70 1 0.393765 0.859793 0.321081 11.00000 0.02365 0.03437 = 0.02271 -0.00497 0.00536 0.00106 C71 1 0.348899 0.813113 0.324829 11.00000 0.02240 0.03945 = 0.01931 0.00042 0.00706 0.00555 AFIX 43 H71 2 0.347144 0.797067 0.360874 11.00000 -1.20000 AFIX 0 C72 1 0.306231 0.788911 0.277420 11.00000 0.02397 0.02998 = 0.02315 0.00178 0.00646 0.00407 C73 1 0.310981 0.809140 0.224505 11.00000 0.01880 0.03484 = 0.02189 -0.00079 0.00050 0.00328 AFIX 43 H73 2 0.283879 0.789317 0.191766 11.00000 -1.20000 AFIX 0 C74 1 0.259081 0.740529 0.286436 11.00000 0.02839 0.03333 = 0.02228 -0.00344 0.00802 0.00182 C75 1 0.160546 0.698766 0.239620 11.00000 0.02740 0.02525 = 0.02380 -0.00075 0.01125 0.00100 C76 1 0.149000 0.659631 0.284175 11.00000 0.02933 0.04420 = 0.02632 0.00968 0.00801 0.00502 AFIX 43 H76 2 0.175812 0.658255 0.320396 11.00000 -1.20000 AFIX 0 C77 1 0.097266 0.622909 0.273905 11.00000 0.03362 0.05545 = 0.03985 0.02445 0.01470 0.00590 AFIX 43 H77 2 0.087700 0.596517 0.303648 11.00000 -1.20000 AFIX 0 C78 1 0.059419 0.624028 0.221224 11.00000 0.02942 0.04815 = 0.04200 0.00881 0.01388 -0.00891 AFIX 43 H78 2 0.024151 0.597314 0.213855 11.00000 -1.20000 AFIX 0 C79 1 0.073648 0.664981 0.178840 11.00000 0.02911 0.03718 = 0.02738 -0.00185 0.00748 -0.00090 C80 1 0.034350 0.668307 0.120211 11.00000 0.03244 0.07123 = 0.03638 -0.00264 0.00690 -0.01583 AFIX 33 H80A 2 0.051743 0.699578 0.096411 11.00000 -1.50000 H80B 2 -0.001142 0.693736 0.120644 11.00000 -1.50000 H80C 2 0.026748 0.613782 0.105234 11.00000 -1.50000 AFIX 0 C81 1 0.554759 0.872084 0.128329 11.00000 0.02870 0.04118 = 0.02505 0.00065 0.01051 0.00085 AFIX 23 H81A 2 0.562517 0.851689 0.094016 11.00000 -1.20000 H81B 2 0.545920 0.929958 0.123111 11.00000 -1.20000 AFIX 0 MOLE 3 N7 3 0.305804 0.266707 0.348665 11.00000 0.02777 0.03412 = 0.02257 0.00208 0.00689 -0.00243 AFIX 43 H7 2 0.302014 0.228920 0.371943 11.00000 -1.20000 AFIX 0 N8 3 0.376814 0.310101 0.423939 11.00000 0.02633 0.03979 = 0.02411 -0.00050 0.00484 0.00076 O10 4 0.013555 0.060654 0.369363 11.00000 0.03624 0.02992 = 0.02108 0.00670 0.01054 0.00205 O11 4 0.070504 0.079424 0.265515 11.00000 0.03179 0.02978 = 0.02714 -0.00572 0.00991 -0.00168 O12 4 0.271049 0.308426 0.257544 11.00000 0.04473 0.05818 = 0.02754 0.00929 0.00410 -0.01658 C82 1 0.020656 0.045411 0.427548 11.00000 0.05959 0.04699 = 0.02444 0.01294 0.01619 0.01297 AFIX 23 H82A 2 -0.015076 0.056015 0.436387 11.00000 -1.20000 H82B 2 0.050212 0.080974 0.451130 11.00000 -1.20000 AFIX 0 C83 1 0.037615 -0.041369 0.439452 11.00000 0.09454 0.06261 = 0.04644 0.02576 0.03663 0.01823 AFIX 23 H83A 2 0.072946 -0.051213 0.429666 11.00000 -1.20000 H83B 2 0.045342 -0.051677 0.480171 11.00000 -1.20000 AFIX 0 C84 1 -0.005803 -0.097589 0.407987 11.00000 0.15531 0.05910 = 0.10195 0.02634 0.05808 -0.01962 AFIX 33 H84A 2 0.007610 -0.152703 0.416718 11.00000 -1.50000 H84B 2 -0.013552 -0.087902 0.367607 11.00000 -1.50000 H84C 2 -0.040452 -0.089695 0.418630 11.00000 -1.50000 AFIX 0 C85 1 0.074323 -0.002936 0.250604 11.00000 0.03921 0.04452 = 0.04880 -0.00588 0.01923 -0.00311 AFIX 23 H85A 2 0.100252 -0.007347 0.227193 11.00000 -1.20000 H85B 2 0.036637 -0.021693 0.227842 11.00000 -1.20000 AFIX 0 C86 1 0.094918 -0.055279 0.300559 11.00000 0.05959 0.05999 = 0.04278 0.00679 0.02311 0.01161 AFIX 23 H86A 2 0.071348 -0.047254 0.326012 11.00000 -1.20000 H86B 2 0.134275 -0.040762 0.321253 11.00000 -1.20000 AFIX 0 C87 1 0.092378 -0.144121 0.282462 11.00000 0.10591 0.03477 = 0.07845 0.00460 0.04620 0.01705 AFIX 33 H87A 2 0.106318 -0.178073 0.315803 11.00000 -1.50000 H87B 2 0.115929 -0.152000 0.257469 11.00000 -1.50000 H87C 2 0.053275 -0.158648 0.262633 11.00000 -1.50000 AFIX 0 C88 1 0.011659 0.142573 0.356668 11.00000 0.03227 0.02538 = 0.01344 -0.00111 0.00706 0.00012 C89 1 -0.040664 0.180802 0.338988 11.00000 0.02420 0.03360 = 0.01220 -0.00090 0.00289 -0.00137 C90 1 -0.041694 0.261318 0.325141 11.00000 0.02863 0.03408 = 0.02623 0.00217 0.00328 0.00470 AFIX 43 H90 2 -0.076801 0.288658 0.312829 11.00000 -1.20000 AFIX 0 C91 1 0.007562 0.302269 0.328999 11.00000 0.03427 0.02483 = 0.04274 0.00235 0.01050 -0.00155 AFIX 43 H91 2 0.006371 0.357767 0.320160 11.00000 -1.20000 AFIX 0 C92 1 0.058655 0.262544 0.345726 11.00000 0.02702 0.03289 = 0.03067 -0.00298 0.00991 -0.00651 AFIX 43 H92 2 0.092334 0.291161 0.347821 11.00000 -1.20000 AFIX 0 C93 1 0.061870 0.181939 0.359510 11.00000 0.02841 0.03172 = 0.01488 -0.00202 0.00570 0.00019 C94 1 0.118499 0.139152 0.373864 11.00000 0.02648 0.03516 = 0.01961 -0.00195 0.00464 -0.00019 AFIX 23 H94A 2 0.143471 0.160062 0.409827 11.00000 -1.20000 H94B 2 0.112906 0.081087 0.378499 11.00000 -1.20000 AFIX 0 C95 1 0.146020 0.151816 0.327803 11.00000 0.02824 0.03047 = 0.01909 -0.00049 0.00602 0.00702 C96 1 0.118691 0.123918 0.273760 11.00000 0.01837 0.02534 = 0.02690 -0.00435 0.00475 -0.00113 C97 1 0.135175 0.149208 0.227188 11.00000 0.02587 0.02605 = 0.02203 -0.00129 0.00917 0.00577 C98 1 0.183614 0.194357 0.236753 11.00000 0.02944 0.02998 = 0.01910 0.00169 0.00924 0.00335 AFIX 43 H98 2 0.195683 0.210875 0.205648 11.00000 -1.20000 AFIX 0 C99 1 0.215423 0.216488 0.290809 11.00000 0.02106 0.03200 = 0.02163 0.00179 0.00412 0.00400 C100 1 0.194521 0.197022 0.335515 11.00000 0.02602 0.03060 = 0.01954 -0.00107 0.00252 0.00418 AFIX 43 H100 2 0.214146 0.215328 0.372200 11.00000 -1.20000 AFIX 0 C101 1 0.095540 0.136116 0.168030 11.00000 0.03154 0.03567 = 0.01939 -0.00199 0.00930 0.00011 AFIX 23 H10C 2 0.113673 0.155574 0.140002 11.00000 -1.20000 H10D 2 0.087767 0.078143 0.161523 11.00000 -1.20000 AFIX 0 C102 1 0.266059 0.268024 0.296664 11.00000 0.02976 0.03587 = 0.02712 -0.00225 0.00919 -0.00016 C103 1 0.351605 0.318909 0.368578 11.00000 0.02551 0.03279 = 0.03087 -0.00381 0.00820 -0.00125 C104 1 0.368485 0.375045 0.335358 11.00000 0.03002 0.04610 = 0.03107 0.00221 0.00845 -0.00617 AFIX 43 H104 2 0.350347 0.378879 0.296109 11.00000 -1.20000 AFIX 0 C105 1 0.412962 0.425093 0.362150 11.00000 0.03730 0.04617 = 0.04408 0.00469 0.01160 -0.00975 AFIX 43 H105 2 0.425704 0.464549 0.341202 11.00000 -1.20000 AFIX 0 C106 1 0.438857 0.417662 0.419423 11.00000 0.02697 0.05093 = 0.04238 -0.00268 0.00474 -0.01017 AFIX 43 H106 2 0.468849 0.452488 0.438067 11.00000 -1.20000 AFIX 0 C107 1 0.420432 0.358791 0.449123 11.00000 0.02073 0.05300 = 0.03328 -0.00451 0.00560 -0.00065 C108 1 0.446014 0.347350 0.510885 11.00000 0.02806 0.07318 = 0.03385 -0.00744 0.00312 -0.00675 AFIX 33 H10E 2 0.426997 0.303014 0.523716 11.00000 -1.50000 H10F 2 0.441602 0.396602 0.530627 11.00000 -1.50000 H10G 2 0.486233 0.334924 0.518853 11.00000 -1.50000 HKLF 4 REM 01src497 in P2/c REM R1 = 0.0626 for 9312 Fo > 4sig(Fo) and 0.1401 for all 17361 data REM 1153 parameters refined using 0 restraints END WGHT 0.0833 0.0000 REM Highest difference peak 1.396, deepest hole -0.319, 1-sigma level 0.056 Q1 1 -0.0184 0.4137 0.3021 11.00000 0.05 1.40 Q2 1 0.4883 0.6023 0.1836 11.00000 0.05 1.11 Q3 1 0.0730 -0.0817 0.2492 11.00000 0.05 0.39 Q4 1 0.0327 0.7369 0.1062 11.00000 0.05 0.37 Q5 1 -0.3115 -0.0269 0.1510 11.00000 0.05 0.32 Q6 1 0.4804 0.3777 0.5210 11.00000 0.05 0.32 Q7 1 -0.2663 0.0586 -0.2480 11.00000 0.05 0.32 Q8 1 -0.2219 -0.0334 -0.2381 11.00000 0.05 0.32 Q9 1 0.0544 0.6290 0.0887 11.00000 0.05 0.32 Q10 1 0.4151 0.3634 0.5341 11.00000 0.05 0.30 Q11 1 -0.2993 0.0758 0.1749 11.00000 0.05 0.30 Q12 1 0.4613 0.2833 0.5178 11.00000 0.05 0.30 Q13 1 -0.0090 0.6456 0.1208 11.00000 0.05 0.29 Q14 1 -0.3706 0.0535 0.1206 11.00000 0.05 0.28 Q15 1 -0.1915 0.0712 -0.2550 11.00000 0.05 0.28 Q16 1 -0.1596 0.8514 0.0920 11.00000 0.05 0.23 Q17 1 -0.1193 0.4012 0.2375 11.00000 0.05 0.22 Q18 1 -0.0637 0.4635 0.1503 11.00000 0.05 0.22 Q19 1 0.0191 0.0511 0.2986 11.00000 0.05 0.21 Q20 1 -0.1650 0.3799 -0.1092 11.00000 0.05 0.21