TITL 02SRC179 in P-1 CELL 0.71073 14.3182 15.9481 19.1468 96.137 108.231 113.501 ZERR 2.00 0.0002 0.0002 0.0004 0.001 0.001 0.001 LATT 1 SFAC C H O SI UNIT 140 140 32 20 MERG 2 OMIT -3.00 55.00 OMIT 4 1 2 OMIT 0 -2 4 OMIT 1 -7 3 OMIT -4 1 7 OMIT 0 5 5 FMAP 2 PLAN 10 SIZE 0.03 0.12 0.26 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.058400 1.780700 EXTI 0.001384 FVAR 0.27988 0.77071 O16 3 -0.000450 0.611665 0.083017 10.50000 0.24016 0.12776 = 0.20322 0.08875 0.17959 0.06454 O17 3 -0.015861 0.519496 0.013730 10.50000 0.29008 0.27751 = 0.08854 0.11580 0.05950 0.22690 MOLE 1 C1 1 0.203293 0.933938 -0.524338 11.00000 0.02340 0.02464 = 0.02148 0.00632 0.00799 0.01045 AFIX 23 H1A 2 0.242283 0.929485 -0.558033 11.00000 -1.20000 H1B 2 0.124003 0.888864 -0.552620 11.00000 -1.20000 AFIX 0 C2 1 0.214513 1.032967 -0.508740 11.00000 0.02717 0.02604 = 0.01720 0.00749 0.00919 0.01227 C3 1 0.318446 1.112896 -0.478202 11.00000 0.02715 0.03088 = 0.02535 0.01010 0.00927 0.01265 AFIX 43 H3 2 0.383473 1.104975 -0.466574 11.00000 -1.20000 AFIX 0 C4 1 0.327193 1.203569 -0.464796 11.00000 0.03836 0.02735 = 0.02914 0.00806 0.01090 0.00853 AFIX 43 H4 2 0.398151 1.257122 -0.444277 11.00000 -1.20000 AFIX 0 C5 1 0.234391 1.216524 -0.480894 11.00000 0.05319 0.03164 = 0.03520 0.01067 0.01820 0.02328 AFIX 43 H5 2 0.241047 1.278761 -0.471374 11.00000 -1.20000 AFIX 0 C6 1 0.131299 1.138795 -0.510977 11.00000 0.04139 0.04138 = 0.03875 0.01164 0.01694 0.02712 AFIX 43 H6 2 0.066799 1.147511 -0.522424 11.00000 -1.20000 AFIX 0 C7 1 0.121668 1.047826 -0.524551 11.00000 0.02647 0.03420 = 0.02699 0.00795 0.01057 0.01410 AFIX 43 H7 2 0.050291 0.994797 -0.545021 11.00000 -1.20000 AFIX 0 C8 1 0.626014 1.048299 -0.338617 11.00000 0.02079 0.02819 = 0.03372 0.01034 0.01145 0.00875 AFIX 23 H8A 2 0.689161 1.064024 -0.290398 11.00000 -1.20000 H8B 2 0.636775 1.014669 -0.379646 11.00000 -1.20000 AFIX 0 C9 1 0.631018 1.139819 -0.355097 11.00000 0.02016 0.02497 = 0.03246 0.00812 0.01350 0.00740 C10 1 0.658088 1.216757 -0.298127 11.00000 0.04583 0.03153 = 0.03715 0.00659 0.02144 0.01101 AFIX 43 H10 2 0.672594 1.211478 -0.247294 11.00000 -1.20000 AFIX 0 C11 1 0.664462 1.301074 -0.313621 11.00000 0.06331 0.02768 = 0.06430 0.00405 0.03453 0.01657 AFIX 43 H11 2 0.682381 1.352649 -0.273642 11.00000 -1.20000 AFIX 0 C12 1 0.645056 1.310696 -0.386404 11.00000 0.05105 0.03438 = 0.08235 0.03151 0.04109 0.02556 AFIX 43 H12 2 0.650910 1.369146 -0.396731 11.00000 -1.20000 AFIX 0 C13 1 0.617144 1.235464 -0.444217 11.00000 0.03839 0.04954 = 0.04889 0.02899 0.02475 0.02525 AFIX 43 H13 2 0.603153 1.241488 -0.494837 11.00000 -1.20000 AFIX 0 C14 1 0.609371 1.150110 -0.428452 11.00000 0.02764 0.03562 = 0.03224 0.01080 0.01491 0.01594 AFIX 43 H14 2 0.588789 1.097970 -0.468916 11.00000 -1.20000 AFIX 0 C15 1 0.616063 0.755056 -0.312928 11.00000 0.02423 0.03148 = 0.03263 0.00857 0.01247 0.01647 AFIX 23 H15A 2 0.621659 0.704896 -0.288141 11.00000 -1.20000 H15B 2 0.604838 0.734341 -0.366803 11.00000 -1.20000 AFIX 0 C16 1 0.721989 0.845037 -0.273850 11.00000 0.01890 0.03790 = 0.02871 0.01033 0.00983 0.01376 C17 1 0.765549 0.881386 -0.195309 11.00000 0.03078 0.06724 = 0.02678 0.01354 0.01046 -0.00234 AFIX 43 H17 2 0.728832 0.848395 -0.165758 11.00000 -1.20000 AFIX 0 C18 1 0.862019 0.965292 -0.159973 11.00000 0.04578 0.08930 = 0.02204 0.00648 0.00714 -0.01824 AFIX 43 H18 2 0.891371 0.989063 -0.106097 11.00000 -1.20000 AFIX 0 C19 1 0.916546 1.015216 -0.201305 11.00000 0.03240 0.07128 = 0.03087 0.01007 0.00696 -0.01102 AFIX 43 H19 2 0.982440 1.073268 -0.176292 11.00000 -1.20000 AFIX 0 C20 1 0.874523 0.980083 -0.279301 11.00000 0.02712 0.04938 = 0.02990 0.01683 0.01319 0.01053 AFIX 43 H20 2 0.911362 1.013744 -0.308522 11.00000 -1.20000 AFIX 0 C21 1 0.778532 0.895645 -0.314843 11.00000 0.02790 0.04136 = 0.02575 0.01237 0.01159 0.01991 AFIX 43 H21 2 0.750440 0.871543 -0.368615 11.00000 -1.20000 AFIX 0 C22 1 0.273850 0.487758 -0.432510 11.00000 0.02562 0.02393 = 0.03204 0.00037 0.00772 0.00936 AFIX 23 H22A 2 0.209944 0.429546 -0.435554 11.00000 -1.20000 H22B 2 0.270115 0.488096 -0.484984 11.00000 -1.20000 AFIX 0 C23 1 0.379767 0.486909 -0.385611 11.00000 0.02788 0.02043 = 0.04735 0.00380 0.00929 0.01118 C24 1 0.462359 0.503798 -0.413780 11.00000 0.03585 0.04199 = 0.06850 0.00179 0.01940 0.02091 AFIX 43 H24 2 0.448544 0.510472 -0.464223 11.00000 -1.20000 AFIX 0 C25 1 0.563406 0.511061 -0.370442 11.00000 0.03584 0.05149 = 0.09790 0.00487 0.02228 0.02316 AFIX 43 H25 2 0.618029 0.521766 -0.391246 11.00000 -1.20000 AFIX 0 C26 1 0.584797 0.503046 -0.298933 11.00000 0.03546 0.03567 = 0.09879 0.00869 0.00405 0.02019 AFIX 43 H26 2 0.655095 0.508922 -0.269021 11.00000 -1.20000 AFIX 0 C27 1 0.505850 0.486329 -0.268121 11.00000 0.06791 0.04448 = 0.06858 0.02280 0.00152 0.02686 AFIX 43 H27 2 0.521906 0.480876 -0.217266 11.00000 -1.20000 AFIX 0 C28 1 0.401372 0.477383 -0.312376 11.00000 0.04429 0.04284 = 0.05947 0.02280 0.01141 0.02324 AFIX 43 H28 2 0.346266 0.464875 -0.291832 11.00000 -1.20000 AFIX 0 C29 1 0.044114 0.622552 -0.584738 11.00000 0.02618 0.02390 = 0.02281 0.00334 0.00727 0.00956 AFIX 23 H29A 2 0.090990 0.602102 -0.603196 11.00000 -1.20000 H29B 2 -0.023708 0.564592 -0.592903 11.00000 -1.20000 AFIX 0 C30 1 0.010607 0.681383 -0.634378 11.00000 0.02174 0.02333 = 0.01939 0.00071 0.00160 0.00705 C31 1 0.060638 0.712753 -0.684138 11.00000 0.03371 0.03610 = 0.03086 0.00852 0.01333 0.01423 AFIX 43 H31 2 0.118984 0.699270 -0.685694 11.00000 -1.20000 AFIX 0 C32 1 0.026623 0.763641 -0.731765 11.00000 0.05041 0.04652 = 0.03688 0.02039 0.02008 0.01597 AFIX 43 H32 2 0.061397 0.784424 -0.765877 11.00000 -1.20000 AFIX 0 C33 1 -0.057518 0.784155 -0.729747 11.00000 0.03768 0.04234 = 0.04442 0.02086 0.00473 0.01586 AFIX 43 H33 2 -0.081636 0.818050 -0.763036 11.00000 -1.20000 AFIX 0 C34 1 -0.106216 0.755515 -0.679601 11.00000 0.02575 0.04048 = 0.06017 0.02183 0.01120 0.01615 AFIX 43 H34 2 -0.163431 0.770357 -0.677454 11.00000 -1.20000 AFIX 0 C35 1 -0.071914 0.704928 -0.632085 11.00000 0.02842 0.03494 = 0.04240 0.01584 0.01531 0.01316 AFIX 43 H35 2 -0.105641 0.685902 -0.597115 11.00000 -1.20000 AFIX 0 C36 1 0.493294 1.087689 -0.112913 11.00000 0.03784 0.02681 = 0.02341 0.00249 0.00848 0.01414 AFIX 23 H36A 2 0.487370 1.138606 -0.136511 11.00000 -1.20000 H36B 2 0.447251 1.075616 -0.082294 11.00000 -1.20000 AFIX 0 C37 1 0.611559 1.122208 -0.060403 11.00000 0.03500 0.02868 = 0.02584 -0.00272 0.00966 0.00414 C38 1 0.639573 1.112728 0.013142 11.00000 0.04209 0.03382 = 0.02829 0.00279 0.00972 0.01770 AFIX 43 H38 2 0.582162 1.083283 0.030473 11.00000 -1.20000 AFIX 0 C39 1 0.747505 1.144306 0.062319 11.00000 0.05265 0.04950 = 0.03370 -0.00176 0.00218 0.02152 AFIX 43 H39 2 0.763680 1.137206 0.112730 11.00000 -1.20000 AFIX 0 C40 1 0.830607 1.185602 0.038405 11.00000 0.03637 0.10106 = 0.05160 -0.00846 -0.00274 0.00413 AFIX 43 H40 2 0.905219 1.206460 0.071606 11.00000 -1.20000 AFIX 0 C41 1 0.806216 1.197026 -0.033935 11.00000 0.03707 0.16982 = 0.06495 0.01412 0.02127 -0.01501 AFIX 43 H41 2 0.864417 1.227581 -0.050311 11.00000 -1.20000 AFIX 0 C42 1 0.697029 1.164310 -0.083650 11.00000 0.04535 0.10582 = 0.03540 0.01263 0.01386 -0.01060 AFIX 43 H42 2 0.681265 1.171078 -0.134144 11.00000 -1.20000 AFIX 0 C43 1 0.504926 0.765317 -0.076632 11.00000 0.02626 0.02780 = 0.02409 0.00869 0.00875 0.01316 AFIX 23 H43A 2 0.486873 0.792585 -0.036786 11.00000 -1.20000 H43B 2 0.469115 0.695615 -0.085025 11.00000 -1.20000 AFIX 0 C44 1 0.627758 0.800332 -0.046332 11.00000 0.02839 0.04273 = 0.01736 0.01000 0.00788 0.01670 C45 1 0.701183 0.896593 -0.019519 11.00000 0.03359 0.04689 = 0.02400 0.00908 0.00848 0.00726 AFIX 43 H45 2 0.673934 0.942084 -0.021180 11.00000 -1.20000 AFIX 0 C46 1 0.815257 0.926468 0.009925 11.00000 0.03623 0.07992 = 0.02444 0.00958 0.00800 -0.00526 AFIX 43 H46 2 0.865572 0.992208 0.028788 11.00000 -1.20000 AFIX 0 C47 1 0.854549 0.859902 0.011474 11.00000 0.03450 0.12209 = 0.03156 0.02419 0.01252 0.03540 AFIX 43 H47 2 0.932009 0.880301 0.030907 11.00000 -1.20000 AFIX 0 C48 1 0.783388 0.765726 -0.014527 11.00000 0.04751 0.10788 = 0.03844 0.02161 0.01694 0.04850 AFIX 43 H48 2 0.811129 0.720568 -0.012716 11.00000 -1.20000 AFIX 0 C49 1 0.671053 0.735707 -0.043508 11.00000 0.04150 0.06351 = 0.02891 0.01482 0.01206 0.03299 AFIX 43 H49 2 0.621978 0.669675 -0.061965 11.00000 -1.20000 AFIX 0 C50 1 0.145559 0.550070 -0.201035 11.00000 0.02565 0.03054 = 0.02806 0.01106 0.01009 0.00891 AFIX 23 H50A 2 0.099211 0.572082 -0.183307 11.00000 -1.20000 H50B 2 0.095858 0.486012 -0.236454 11.00000 -1.20000 AFIX 0 C51 1 0.224700 0.540941 -0.133429 11.00000 0.02911 0.02792 = 0.03133 0.01219 0.01277 0.00937 C52 1 0.262690 0.474415 -0.139330 11.00000 0.06177 0.04162 = 0.04681 0.00945 0.01537 0.03070 AFIX 43 H52 2 0.238789 0.432943 -0.187700 11.00000 -1.20000 AFIX 0 C53 1 0.336056 0.467675 -0.074638 11.00000 0.07905 0.05818 = 0.07495 0.02344 0.01534 0.04878 AFIX 43 H53 2 0.362161 0.422020 -0.079434 11.00000 -1.20000 AFIX 0 C54 1 0.370413 0.526074 -0.004762 11.00000 0.06124 0.06343 = 0.04973 0.02380 0.00262 0.02785 AFIX 43 H54 2 0.420157 0.520967 0.038960 11.00000 -1.20000 AFIX 0 C55 1 0.333082 0.592384 0.002460 11.00000 0.05114 0.05293 = 0.03340 0.01256 0.00670 0.01659 AFIX 43 H55 2 0.356406 0.632820 0.051188 11.00000 -1.20000 AFIX 0 C56 1 0.261888 0.599937 -0.061096 11.00000 0.04181 0.03503 = 0.03254 0.00969 0.01281 0.01361 AFIX 43 H56 2 0.237323 0.646565 -0.055655 11.00000 -1.20000 AFIX 0 C57 1 -0.105684 0.640131 -0.360742 11.00000 0.02032 0.03299 = 0.02655 0.00815 0.00779 0.00976 AFIX 23 H57A 2 -0.145804 0.673915 -0.385798 11.00000 -1.20000 H57B 2 -0.142277 0.574546 -0.393584 11.00000 -1.20000 AFIX 0 C58 1 -0.115437 0.636373 -0.284865 11.00000 0.01515 0.03665 = 0.03055 0.00914 0.00899 0.00834 C59 1 -0.114132 0.561415 -0.254456 11.00000 0.02588 0.04376 = 0.03975 0.01657 0.01513 0.01559 AFIX 43 H59 2 -0.108222 0.512071 -0.282311 11.00000 -1.20000 AFIX 0 C60 1 -0.121269 0.557171 -0.184409 11.00000 0.03591 0.06364 = 0.04527 0.02936 0.01845 0.02083 AFIX 43 H60 2 -0.119333 0.505682 -0.164294 11.00000 -1.20000 AFIX 0 C61 1 -0.131162 0.627524 -0.143948 11.00000 0.03637 0.07791 = 0.03438 0.01802 0.01662 0.01858 AFIX 43 H61 2 -0.136375 0.624667 -0.095919 11.00000 -1.20000 AFIX 0 C62 1 -0.133494 0.702220 -0.173280 11.00000 0.03873 0.06005 = 0.04061 0.00307 0.01914 0.02020 AFIX 43 H62 2 -0.140846 0.750679 -0.145543 11.00000 -1.20000 AFIX 0 C63 1 -0.125108 0.706950 -0.243485 11.00000 0.02910 0.04304 = 0.03795 0.00825 0.01432 0.01580 AFIX 43 H63 2 -0.126037 0.759003 -0.263088 11.00000 -1.20000 AFIX 0 C64 1 0.149362 1.006135 -0.274138 11.00000 0.02812 0.03249 = 0.02774 0.00755 0.01255 0.01783 AFIX 23 H64A 2 0.091372 1.003981 -0.320162 11.00000 -1.20000 H64B 2 0.117174 0.991271 -0.235485 11.00000 -1.20000 AFIX 0 C65 1 0.244880 1.104782 -0.243321 11.00000 0.03184 0.02881 = 0.02453 0.00707 0.00911 0.01942 C66 1 0.301044 1.145071 -0.288455 11.00000 0.03854 0.03220 = 0.02323 0.00591 0.01053 0.01725 AFIX 43 H66 2 0.277116 1.110796 -0.339635 11.00000 -1.20000 AFIX 0 C67 1 0.391228 1.234378 -0.259633 11.00000 0.04652 0.03183 = 0.03239 0.01160 0.01568 0.01287 AFIX 43 H67 2 0.428869 1.260769 -0.290953 11.00000 -1.20000 AFIX 0 C68 1 0.426442 1.285044 -0.185480 11.00000 0.05387 0.02965 = 0.03325 0.00660 0.00899 0.01246 AFIX 43 H68 2 0.488139 1.346356 -0.165712 11.00000 -1.20000 AFIX 0 C69 1 0.371684 1.246283 -0.140218 11.00000 0.05873 0.03255 = 0.02412 0.00238 0.00918 0.02179 AFIX 43 H69 2 0.396087 1.280988 -0.089094 11.00000 -1.20000 AFIX 0 C70 1 0.281262 1.157023 -0.168772 11.00000 0.04707 0.03362 = 0.02502 0.00955 0.01602 0.02489 AFIX 43 H70 2 0.243810 1.131294 -0.137175 11.00000 -1.20000 AFIX 0 O1 3 0.391209 0.950156 -0.402325 11.00000 0.01928 0.02439 = 0.02110 0.00660 0.00623 0.00792 O2 3 0.500864 0.865321 -0.330926 11.00000 0.02669 0.02238 = 0.03090 0.00868 0.01007 0.01133 O3 3 0.381779 0.683811 -0.372042 11.00000 0.02118 0.02280 = 0.02437 0.00358 0.00675 0.00571 O4 3 0.168248 0.607620 -0.448906 11.00000 0.02057 0.02301 = 0.02298 0.00534 0.00494 0.00911 O5 3 0.218138 0.782756 -0.461871 11.00000 0.02147 0.02064 = 0.02441 0.00405 0.00815 0.00796 O6 3 0.210978 0.920893 -0.377304 11.00000 0.02830 0.02684 = 0.02182 0.00618 0.01182 0.01313 O7 3 0.490488 1.004416 -0.251949 11.00000 0.02750 0.02452 = 0.02097 0.00547 0.00939 0.00925 O8 3 0.492768 0.769643 -0.226101 11.00000 0.02251 0.02823 = 0.02212 0.00666 0.00902 0.01124 O9 3 0.242160 0.580869 -0.313310 11.00000 0.02415 0.02297 = 0.02427 0.00655 0.00867 0.01052 O10 3 0.037585 0.684440 -0.439936 11.00000 0.02147 0.03034 = 0.02158 0.00666 0.00747 0.01159 O11 3 0.467753 0.902353 -0.151639 11.00000 0.02125 0.02229 = 0.02057 0.00495 0.00396 0.00831 O12 3 0.309873 0.728050 -0.200239 11.00000 0.02090 0.02551 = 0.02369 0.00388 0.00636 0.00781 O13 3 0.108374 0.652343 -0.306162 11.00000 0.02245 0.03198 = 0.02545 0.00989 0.00946 0.01318 O14 3 0.094123 0.810796 -0.312249 11.00000 0.02495 0.02603 = 0.02796 0.00615 0.01271 0.00917 O15 3 0.303327 0.931667 -0.231275 11.00000 0.02223 0.03047 = 0.02464 0.00701 0.00588 0.01307 SI1 4 0.257170 0.895915 -0.439453 11.00000 0.01888 0.02115 = 0.01800 0.00459 0.00679 0.00805 SI2 4 0.498509 0.965334 -0.330187 11.00000 0.01779 0.02047 = 0.01995 0.00557 0.00672 0.00706 SI3 4 0.495732 0.769114 -0.309801 11.00000 0.01790 0.02043 = 0.02079 0.00472 0.00680 0.00792 SI4 4 0.265915 0.592886 -0.390039 11.00000 0.01906 0.01999 = 0.02146 0.00324 0.00564 0.00755 SI5 4 0.118838 0.677259 -0.481149 11.00000 0.01894 0.02152 = 0.01977 0.00403 0.00606 0.00799 SI6 4 0.436717 0.978967 -0.189412 11.00000 0.02161 0.02139 = 0.01790 0.00354 0.00581 0.00913 SI7 4 0.442718 0.792306 -0.165869 11.00000 0.01951 0.02164 = 0.01872 0.00493 0.00620 0.00799 SI8 4 0.204460 0.629881 -0.255635 11.00000 0.01837 0.02323 = 0.02106 0.00626 0.00701 0.00724 SI9 4 0.038233 0.699441 -0.354143 11.00000 0.01746 0.02539 = 0.02232 0.00612 0.00773 0.00817 SI10 4 0.191416 0.915326 -0.298882 11.00000 0.02027 0.02402 = 0.01976 0.00525 0.00814 0.01085 HKLF 4 REM 02SRC179 in P-1 REM R1 = 0.0461 for 12432 Fo > 4sig(Fo) and 0.0690 for all 16492 data REM 876 parameters refined using 0 restraints END WGHT 0.0582 1.7902 REM Highest difference peak 0.641, deepest hole -0.381, 1-sigma level 0.062 Q1 1 0.1953 0.6394 0.0983 11.00000 0.05 0.64 Q2 1 0.1228 0.6429 0.1333 11.00000 0.05 0.43 Q3 1 0.5776 0.4974 -0.2485 11.00000 0.05 0.39 Q4 1 -0.0407 0.6628 -0.3568 11.00000 0.05 0.38 Q5 1 -0.0182 0.5660 0.0492 11.00000 0.05 0.34 Q6 1 0.4634 0.4883 -0.2330 11.00000 0.05 0.32 Q7 1 -0.0477 0.6542 0.0672 11.00000 0.05 0.31 Q8 1 0.5587 0.7598 -0.3205 11.00000 0.05 0.31 Q9 1 0.0458 0.5349 0.0151 11.00000 0.05 0.31 Q10 1 0.3135 0.6953 -0.2080 11.00000 0.05 0.30