TITL 02SRC311 in P2(1)/c CELL 0.71073 15.6500 14.7771 27.3245 90.000 102.417 90.000 ZERR 4.00 0.0003 0.0004 0.0005 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H B F FE AS N UNIT 292 244 4 12 4 12 16 MERG 2 OMIT -3.00 55.00 OMIT -2 1 12 OMIT 2 4 4 OMIT -4 1 1 OMIT 6 1 0 OMIT 4 4 0 OMIT 2 6 5 OMIT 3 2 6 OMIT 1 0 8 OMIT -8 0 4 OMIT -4 0 2 OMIT 3 1 8 OMIT 1 5 0 OMIT 4 2 3 OMIT -2 3 4 OMIT 2 0 8 OMIT 1 4 4 OMIT 8 1 0 OMIT -2 3 2 ISOR 0.001 C2 C3 FMAP 2 PLAN 20 SIZE 0.01 0.10 0.16 ACTA BOND $H L.S. 20 TEMP -153.00 WGHT 0.150700 13.224500 FVAR 0.07397 0.58303 C1 1 0.087353 0.185009 0.057205 11.00000 0.05269 AFIX 43 H1 2 0.095371 0.207707 0.090410 11.00000 -1.20000 AFIX 0 C2 1 0.078519 0.091058 0.043231 11.00000 0.06690 AFIX 43 H2 2 0.079232 0.037847 0.062825 11.00000 -1.20000 AFIX 0 C3 1 0.067121 0.104918 -0.015833 11.00000 0.05295 AFIX 43 H3 2 0.058007 0.060528 -0.041582 11.00000 -1.20000 AFIX 0 C4 1 0.073196 0.188601 -0.019612 11.00000 0.06052 AFIX 43 H4 2 0.070452 0.217558 -0.050953 11.00000 -1.20000 AFIX 0 C5 1 0.082900 0.230971 0.019554 11.00000 0.07316 AFIX 43 H5 2 0.086720 0.295127 0.020685 11.00000 -1.20000 AFIX 0 C6 1 0.226418 -0.079238 0.080194 11.00000 0.01547 0.01377 = 0.01987 0.00062 0.00374 -0.00247 C7 1 0.221191 -0.085417 0.130022 11.00000 0.03650 0.02169 = 0.02568 0.00030 0.01251 -0.00315 AFIX 43 H7 2 0.247913 -0.040032 0.152883 11.00000 -1.20000 AFIX 0 C8 1 0.177850 -0.156331 0.147248 11.00000 0.03831 0.03911 = 0.02692 -0.00158 0.01432 -0.01393 AFIX 43 H8 2 0.174143 -0.159110 0.181465 11.00000 -1.20000 AFIX 0 C9 1 0.140059 -0.222995 0.114151 11.00000 0.03114 0.02752 = 0.04258 0.00833 0.00830 -0.00927 AFIX 43 H9 2 0.110279 -0.271946 0.125666 11.00000 -1.20000 AFIX 0 C10 1 0.145321 -0.218853 0.064807 11.00000 0.02544 0.01567 = 0.04318 -0.00262 -0.00908 0.00271 AFIX 43 H10 2 0.120775 -0.265652 0.042298 11.00000 -1.20000 AFIX 0 C11 1 0.186531 -0.146220 0.047995 11.00000 0.03412 0.02145 = 0.01260 0.00395 -0.00396 0.00342 C12 1 0.336998 -0.014672 0.007318 11.00000 0.01444 0.01837 = 0.00939 -0.00234 0.00540 -0.00402 C13 1 0.386455 -0.093569 0.012635 11.00000 0.02061 0.01487 = 0.01504 0.00619 0.00177 -0.00100 AFIX 43 H13 2 0.390170 -0.130537 0.041461 11.00000 -1.20000 AFIX 0 C14 1 0.430119 -0.117932 -0.024148 11.00000 0.01717 0.01287 = 0.02188 -0.00200 0.00040 0.00476 AFIX 43 H14 2 0.464040 -0.171781 -0.020812 11.00000 -1.20000 AFIX 0 C15 1 0.424118 -0.062421 -0.066754 11.00000 0.02267 0.02117 = 0.01671 -0.00530 0.01155 0.00286 AFIX 43 H15 2 0.453101 -0.079946 -0.092444 11.00000 -1.20000 AFIX 0 C16 1 0.377086 0.016336 -0.071547 11.00000 0.02318 0.02130 = 0.01134 -0.00180 0.00365 -0.00401 AFIX 43 H16 2 0.375202 0.054361 -0.099793 11.00000 -1.20000 AFIX 0 C17 1 0.331459 0.040712 -0.034341 11.00000 0.01756 0.01159 = 0.01398 -0.00197 -0.00148 0.00125 C18 1 0.208097 0.174218 -0.102352 11.00000 0.02252 0.02460 = 0.01384 -0.00188 0.00273 -0.00269 C19 1 0.165621 0.109589 -0.134095 11.00000 0.04981 0.02022 = 0.02521 -0.00266 0.00332 -0.01496 C20 1 0.114221 0.128563 -0.180700 11.00000 0.04055 0.04091 = 0.02452 -0.01309 -0.00236 -0.01250 AFIX 43 H20 2 0.083876 0.081631 -0.201065 11.00000 -1.20000 AFIX 0 C21 1 0.107830 0.217756 -0.197175 11.00000 0.03384 0.04594 = 0.02298 -0.00746 -0.00225 0.00487 AFIX 43 H21 2 0.073970 0.232563 -0.229379 11.00000 -1.20000 AFIX 0 C22 1 0.151120 0.284450 -0.166304 11.00000 0.04530 0.03217 = 0.03276 0.00575 -0.00673 0.00875 AFIX 43 H22 2 0.147554 0.345430 -0.177572 11.00000 -1.20000 AFIX 0 C23 1 0.198893 0.264172 -0.119914 11.00000 0.04308 0.02440 = 0.02717 -0.00543 -0.01134 0.00076 AFIX 43 H23 2 0.226656 0.311593 -0.098890 11.00000 -1.20000 AFIX 0 C24 1 0.352677 0.240430 -0.018674 11.00000 0.01118 0.01397 = 0.01351 -0.00192 0.00272 -0.00056 C25 1 0.408180 0.268738 -0.050069 11.00000 0.01635 0.01927 = 0.01525 0.00253 0.00476 0.00024 AFIX 43 H25 2 0.401865 0.243540 -0.082636 11.00000 -1.20000 AFIX 0 C26 1 0.471179 0.332545 -0.033616 11.00000 0.01698 0.01899 = 0.02305 0.00523 0.00775 -0.00045 AFIX 43 H26 2 0.507501 0.352196 -0.055278 11.00000 -1.20000 AFIX 0 C27 1 0.482917 0.368998 0.014098 11.00000 0.01833 0.01250 = 0.03217 0.00396 0.00973 -0.00199 AFIX 43 H27 2 0.527864 0.412121 0.025364 11.00000 -1.20000 AFIX 0 C28 1 0.428012 0.341722 0.045485 11.00000 0.01167 0.01592 = 0.01852 -0.00076 0.00163 0.00038 AFIX 43 H28 2 0.435174 0.367204 0.078034 11.00000 -1.20000 AFIX 0 C29 1 0.363701 0.278300 0.029642 11.00000 0.01152 0.01186 = 0.01119 0.00037 0.00091 0.00294 C30 1 0.257538 0.329046 0.104952 11.00000 0.01852 0.01170 = 0.02240 -0.00415 0.00613 -0.00279 C31 1 0.236003 0.409841 0.079957 11.00000 0.03191 0.02150 = 0.02217 0.00236 0.00943 0.00166 AFIX 43 H31 2 0.246492 0.417265 0.047216 11.00000 -1.20000 AFIX 0 C32 1 0.198741 0.481373 0.102253 11.00000 0.02991 0.02201 = 0.03572 -0.00383 0.01346 0.00604 AFIX 43 H32 2 0.183183 0.536515 0.084724 11.00000 -1.20000 AFIX 0 C33 1 0.185216 0.469556 0.150470 11.00000 0.02345 0.03018 = 0.03758 -0.01313 0.01396 -0.00302 AFIX 43 H33 2 0.161304 0.517819 0.166197 11.00000 -1.20000 AFIX 0 C34 1 0.205687 0.389600 0.175843 11.00000 0.03912 0.03916 = 0.01566 -0.00920 0.01267 -0.01033 AFIX 43 H34 2 0.195147 0.381900 0.208554 11.00000 -1.20000 AFIX 0 C35 1 0.242312 0.319767 0.152659 11.00000 0.03285 0.01734 = 0.01916 0.01033 0.00299 -0.00106 C36 1 0.370275 0.159381 0.117035 11.00000 0.01494 0.01476 = 0.01422 0.00299 0.00321 0.00024 C37 1 0.434740 0.197020 0.153596 11.00000 0.02353 0.01923 = 0.01923 -0.00557 0.00174 -0.00934 AFIX 43 H37 2 0.439496 0.260825 0.157507 11.00000 -1.20000 AFIX 0 C38 1 0.493360 0.139166 0.185012 11.00000 0.01878 0.03065 = 0.01329 0.00219 0.00122 -0.00492 AFIX 43 H38 2 0.538085 0.163957 0.210599 11.00000 -1.20000 AFIX 0 C39 1 0.486482 0.046501 0.178993 11.00000 0.01933 0.02988 = 0.01697 0.00923 0.00200 -0.00133 AFIX 43 H39 2 0.526474 0.008163 0.200606 11.00000 -1.20000 AFIX 0 C40 1 0.421781 0.008528 0.141706 11.00000 0.02553 0.01956 = 0.01938 0.00840 0.00718 -0.00033 AFIX 43 H40 2 0.417913 -0.055247 0.137414 11.00000 -1.20000 AFIX 0 C41 1 0.362054 0.066108 0.110390 11.00000 0.01898 0.01447 = 0.01119 0.00282 0.00744 -0.00155 C66 1 0.337031 0.659090 0.183445 11.00000 0.04454 0.02272 = 0.03537 -0.00464 0.01291 -0.00348 AFIX 137 H66A 2 0.381132 0.630326 0.209752 11.00000 -1.50000 H66B 2 0.300778 0.612383 0.163581 11.00000 -1.50000 H66C 2 0.300002 0.698766 0.198807 11.00000 -1.50000 AFIX 0 C67 1 0.380196 0.712038 0.151185 11.00000 0.04470 0.02459 = 0.03766 0.00024 0.00445 0.00793 C68 1 0.635520 0.690888 0.206152 11.00000 0.05147 0.03466 = 0.06094 0.00746 0.01623 0.00262 AFIX 137 H68A 2 0.693615 0.663044 0.211403 11.00000 -1.50000 H68B 2 0.597138 0.663633 0.176764 11.00000 -1.50000 H68C 2 0.610844 0.680832 0.235766 11.00000 -1.50000 AFIX 0 C69 1 0.643037 0.789581 0.197853 11.00000 0.03273 0.04686 = 0.03088 0.01307 0.01619 0.00845 C70 1 0.900349 0.166877 0.119491 11.00000 0.03883 0.05291 = 0.02817 -0.00853 0.00846 0.00540 AFIX 137 H70A 2 0.874253 0.193648 0.086890 11.00000 -1.50000 H70B 2 0.855353 0.160106 0.139237 11.00000 -1.50000 H70C 2 0.924738 0.107371 0.114456 11.00000 -1.50000 AFIX 0 C71 1 0.968700 0.224694 0.145675 11.00000 0.03351 0.02169 = 0.02977 0.00759 0.01639 0.01050 C72 1 0.946892 0.425995 0.064768 11.00000 0.03863 0.03434 = 0.04201 0.01315 0.01484 -0.00023 AFIX 137 H72A 2 0.954841 0.393507 0.034798 11.00000 -1.50000 H72B 2 0.885286 0.423029 0.066995 11.00000 -1.50000 H72C 2 0.983306 0.398052 0.094612 11.00000 -1.50000 AFIX 0 C73 1 0.972235 0.519179 0.061681 11.00000 0.03440 0.03415 = 0.04527 0.00886 0.00778 0.00427 FE1 5 0.187814 0.142508 0.024993 11.00000 0.01131 0.01554 = 0.01566 -0.00110 0.00326 -0.00140 AS1 6 0.272366 0.025795 0.055652 11.00000 0.02893 0.02243 = 0.02210 0.00015 0.00621 -0.00143 AS2 6 0.263820 0.149284 -0.035361 11.00000 0.02526 0.02025 = 0.01999 0.00038 0.00346 -0.00011 AS3 6 0.289457 0.230224 0.070090 11.00000 0.03463 0.03002 = 0.03067 -0.00068 0.00659 -0.00034 F1 4 0.177766 -0.138678 -0.000083 11.00000 0.06709 0.05042 = 0.04846 -0.00676 0.01144 -0.01186 F2 4 0.158322 0.030674 -0.116909 11.00000 0.09000 0.05936 = 0.06961 -0.00785 -0.01185 -0.00538 F3 4 0.251642 0.243965 0.176935 11.00000 0.10158 0.08845 = 0.08342 0.01199 0.03665 0.01566 N1 7 0.415877 0.754567 0.126851 11.00000 0.06720 0.04542 = 0.05460 0.00825 0.02883 0.00128 N2 7 0.648797 0.864315 0.192425 11.00000 0.06475 0.03812 = 0.04483 0.01084 0.02838 0.01549 N3 7 1.022601 0.268976 0.166121 11.00000 0.05000 0.03810 = 0.04177 0.00339 0.02013 -0.00246 N4 7 0.993453 0.591824 0.058381 11.00000 0.06887 0.03988 = 0.09811 0.02083 0.01380 -0.00319 MOLE 2 C42 1 0.244784 0.774423 0.307025 11.00000 0.01493 0.01641 = 0.01019 -0.00102 0.00592 -0.00060 C43 1 0.299728 0.698984 0.324062 11.00000 0.01846 0.02232 = 0.01750 -0.00002 0.00856 0.00500 AFIX 43 H43 2 0.353249 0.709443 0.347404 11.00000 -1.20000 AFIX 0 C44 1 0.279366 0.612731 0.308569 11.00000 0.03460 0.00785 = 0.01892 0.00278 0.01149 0.00498 AFIX 43 H44 2 0.317794 0.564788 0.321934 11.00000 -1.20000 AFIX 0 C45 1 0.202508 0.593530 0.273169 11.00000 0.03315 0.01228 = 0.02480 -0.00727 0.01147 -0.00516 AFIX 43 H45 2 0.188912 0.533257 0.262090 11.00000 -1.20000 AFIX 0 C46 1 0.147388 0.663385 0.254863 11.00000 0.01482 0.02342 = 0.01915 -0.00586 0.00450 -0.01127 AFIX 43 H46 2 0.095079 0.651614 0.230752 11.00000 -1.20000 AFIX 0 C47 1 0.167674 0.752427 0.271504 11.00000 0.01859 0.01725 = 0.01606 0.00064 0.00502 -0.00078 AFIX 43 H47 2 0.128091 0.799598 0.258394 11.00000 -1.20000 AFIX 0 C48 1 0.275815 0.890617 0.386894 11.00000 0.01328 0.01772 = 0.01302 -0.00212 0.00067 0.00137 C49 1 0.276116 0.978457 0.406434 11.00000 0.02181 0.02260 = 0.01827 -0.00046 0.00659 0.00206 AFIX 43 H49 2 0.269818 1.028296 0.383981 11.00000 -1.20000 AFIX 0 C50 1 0.285315 0.995561 0.457618 11.00000 0.02480 0.01672 = 0.02235 -0.00997 0.00158 0.00176 AFIX 43 H50 2 0.286343 1.056038 0.469523 11.00000 -1.20000 AFIX 0 C51 1 0.292977 0.923237 0.491109 11.00000 0.01817 0.02687 = 0.02157 0.00345 0.00567 -0.00064 AFIX 43 H51 2 0.299029 0.934067 0.525957 11.00000 -1.20000 AFIX 0 C52 1 0.291699 0.836590 0.473325 11.00000 0.02505 0.02002 = 0.01794 0.00179 0.00642 0.00600 AFIX 43 H52 2 0.296414 0.786836 0.495765 11.00000 -1.20000 AFIX 0 C53 1 0.283343 0.821385 0.421485 11.00000 0.02804 0.01772 = 0.01713 -0.00128 0.00924 0.00297 AFIX 43 H53 2 0.282882 0.760745 0.409885 11.00000 -1.20000 AFIX 0 C54 1 0.370352 0.899379 0.316025 11.00000 0.01502 0.01591 = 0.01949 0.01117 0.00106 0.00078 C55 1 0.434033 0.949476 0.346956 11.00000 0.02731 0.02281 = 0.01648 0.00348 0.00565 -0.00623 AFIX 43 H55 2 0.421529 0.973599 0.376875 11.00000 -1.20000 AFIX 0 C56 1 0.516669 0.966790 0.336544 11.00000 0.01598 0.03014 = 0.02448 0.01033 0.00038 -0.00208 AFIX 43 H56 2 0.557715 1.003542 0.358529 11.00000 -1.20000 AFIX 0 C57 1 0.538088 0.929761 0.293797 11.00000 0.01820 0.02544 = 0.03785 0.01339 0.01228 -0.00079 AFIX 43 H57 2 0.594622 0.938215 0.287052 11.00000 -1.20000 AFIX 0 C58 1 0.475456 0.880806 0.261720 11.00000 0.03521 0.01648 = 0.02226 0.00972 0.01292 0.00336 AFIX 43 H58 2 0.488288 0.857381 0.231729 11.00000 -1.20000 AFIX 0 C59 1 0.393502 0.864679 0.272131 11.00000 0.02074 0.01945 = 0.01969 0.00213 0.00907 -0.00249 AFIX 43 H59 2 0.352078 0.829640 0.249342 11.00000 -1.20000 AFIX 0 C60 1 0.200405 0.947611 0.295104 11.00000 0.01798 0.01206 = 0.01249 -0.00030 0.00137 -0.00195 C61 1 0.213511 1.003980 0.256038 11.00000 0.02619 0.01647 = 0.02148 -0.00124 0.00538 0.00147 AFIX 43 H61 2 0.269980 1.005149 0.248476 11.00000 -1.20000 AFIX 0 C62 1 0.148466 1.058339 0.227698 11.00000 0.03450 0.01753 = 0.01883 0.00242 0.00021 0.00231 AFIX 43 H62 2 0.160629 1.095467 0.201640 11.00000 -1.20000 AFIX 0 C63 1 0.064969 1.057225 0.238324 11.00000 0.03052 0.01910 = 0.02318 -0.00341 -0.00887 0.01121 AFIX 43 H63 2 0.019574 1.093299 0.219189 11.00000 -1.20000 AFIX 0 C64 1 0.048578 1.003538 0.276724 11.00000 0.02061 0.02035 = 0.03231 -0.00510 -0.00342 0.00035 AFIX 43 H64 2 -0.008059 1.002519 0.284063 11.00000 -1.20000 AFIX 0 C65 1 0.114772 0.951614 0.304236 11.00000 0.02107 0.01950 = 0.02002 -0.00355 0.00277 -0.00212 AFIX 43 H65 2 0.102312 0.916368 0.330930 11.00000 -1.20000 AFIX 0 B1 3 0.272113 0.877045 0.325922 11.00000 0.01491 0.00922 = 0.01388 0.00015 0.00342 -0.00112 HKLF 4 REM 02SRC311 in P2(1)/c REM R1 = 0.0894 for 9497 Fo > 4sig(Fo) and 0.1309 for all 13882 data REM 746 parameters refined using 0 restraints END WGHT 0.1505 13.1978 REM Highest difference peak 3.210, deepest hole -2.024, 1-sigma level 0.182 Q1 1 0.0770 0.0639 0.0156 11.00000 0.05 3.21 Q2 1 0.0858 0.1223 0.0650 11.00000 0.05 2.52 Q3 1 0.0754 0.2205 -0.0040 11.00000 0.05 1.75 Q4 1 0.0854 0.2194 0.0433 11.00000 0.05 1.61 Q5 1 0.0665 0.1382 -0.0276 11.00000 0.05 1.56 Q6 1 0.1931 0.3225 -0.0805 11.00000 0.05 1.48 Q7 1 0.3499 0.1836 0.1090 11.00000 0.05 0.98 Q8 1 0.3605 0.2426 0.0127 11.00000 0.05 0.88 Q9 1 0.2786 0.2938 0.0974 11.00000 0.05 0.78 Q10 1 0.1665 0.4783 0.1543 11.00000 0.05 0.72 Q11 1 0.3503 0.0382 -0.0377 11.00000 0.05 0.72 Q12 1 0.8995 0.1574 0.0920 11.00000 0.05 0.71 Q13 1 0.2077 0.4002 0.0308 11.00000 0.05 0.71 Q14 1 0.3442 0.0205 -0.0101 11.00000 0.05 0.70 Q15 1 0.3420 0.0032 0.0273 11.00000 0.05 0.69 Q16 1 0.3551 0.8813 0.3162 11.00000 0.05 0.69 Q17 1 0.2331 1.0015 0.2512 11.00000 0.05 0.69 Q18 1 0.3055 0.0345 -0.0402 11.00000 0.05 0.67 Q19 1 0.1180 0.2645 -0.1578 11.00000 0.05 0.66 Q20 1 0.6445 0.7204 0.2031 11.00000 0.05 0.65