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 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 L.S. 15 TEMP -153.00 WGHT 0.021800 12.595800 FVAR 0.24223 MOLE 1 C1 1 0.963349 -0.016653 0.322743 11.00000 0.01837 0.02083 = 0.01865 0.00284 0.00391 -0.00168 C2 1 1.060471 -0.083670 0.376084 11.00000 0.02180 0.01656 = 0.01802 0.00089 0.00658 0.00097 C3 1 1.065892 -0.132401 0.330186 11.00000 0.01713 0.01827 = 0.01669 0.00172 0.00438 0.00034 AFIX 13 H3 2 1.076461 -0.234676 0.330419 11.00000 -1.20000 AFIX 0 C4 1 0.999526 -0.098597 0.295593 11.00000 0.02020 0.01670 = 0.01331 -0.00179 0.00161 -0.00339 AFIX 13 H4 2 0.975621 -0.183927 0.280373 11.00000 -1.20000 AFIX 0 C5 1 1.019276 0.001794 0.261809 11.00000 0.01698 0.02019 = 0.01534 0.00039 0.00267 -0.00304 C6 1 1.054813 -0.095090 0.236700 11.00000 0.02104 0.02010 = 0.01645 0.00354 0.00625 -0.00149 C7 1 1.112130 -0.040849 0.310437 11.00000 0.01925 0.01726 = 0.01676 -0.00149 0.00407 -0.00034 C8 1 0.968427 0.099638 0.232829 11.00000 0.01871 0.02365 = 0.01790 0.00284 0.00627 0.00097 C9 1 0.869758 0.108603 0.172841 11.00000 0.02430 0.02876 = 0.02868 0.00719 0.00098 0.00218 AFIX 137 H9A 2 0.845870 0.158692 0.190671 11.00000 -1.50000 H9B 2 0.840037 0.046343 0.150769 11.00000 -1.50000 H9C 2 0.888642 0.176567 0.156433 11.00000 -1.50000 AFIX 0 C10 1 1.176911 0.003397 0.341084 11.00000 0.01894 0.02803 = 0.01920 -0.00308 -0.00004 -0.00231 AFIX 137 H10A 2 1.198711 0.062018 0.323855 11.00000 -1.50000 H10B 2 1.203368 -0.079946 0.352625 11.00000 -1.50000 H10C 2 1.171180 0.057164 0.366890 11.00000 -1.50000 AFIX 0 C11 1 0.977602 0.041251 0.404890 11.00000 0.02389 0.01675 = 0.01637 0.00311 0.00795 0.00274 C12 1 0.914055 0.014308 0.404210 11.00000 0.02187 0.02436 = 0.02566 0.00107 0.00861 0.00006 AFIX 43 H12 2 0.886262 -0.041286 0.380621 11.00000 -1.20000 AFIX 0 C13 1 0.892083 0.070232 0.438659 11.00000 0.02607 0.03285 = 0.03063 0.00308 0.01638 0.00030 AFIX 43 H13 2 0.848275 0.056032 0.438015 11.00000 -1.20000 AFIX 0 C14 1 0.933557 0.146925 0.474154 11.00000 0.03791 0.02488 = 0.02431 0.00062 0.01597 0.00487 AFIX 43 H14 2 0.918675 0.181048 0.498392 11.00000 -1.20000 AFIX 0 C15 1 0.996489 0.173446 0.474118 11.00000 0.03436 0.02000 = 0.02426 -0.00212 0.01116 -0.00072 AFIX 43 H15 2 1.024649 0.226753 0.498198 11.00000 -1.20000 AFIX 0 C16 1 1.018809 0.122258 0.438872 11.00000 0.02336 0.02355 = 0.02174 0.00172 0.00786 -0.00321 AFIX 43 H16 2 1.061579 0.142668 0.438210 11.00000 -1.20000 AFIX 0 C17 1 1.155779 -0.231449 0.265779 11.00000 0.01997 0.02032 = 0.02144 0.00120 0.00763 0.00170 AFIX 23 H17A 2 1.132324 -0.293504 0.240237 11.00000 -1.20000 H17B 2 1.164158 -0.286023 0.294486 11.00000 -1.20000 AFIX 0 C18 1 1.220466 -0.191147 0.259209 11.00000 0.02402 0.02064 = 0.01745 -0.00217 0.01000 0.00129 C19 1 1.278105 -0.234153 0.290650 11.00000 0.02497 0.03663 = 0.02376 0.00787 0.00534 0.00248 AFIX 43 H19 2 1.276906 -0.282486 0.317527 11.00000 -1.20000 AFIX 0 C20 1 1.337657 -0.207554 0.283407 11.00000 0.02111 0.04552 = 0.04373 0.00692 0.00684 0.00245 AFIX 43 H20 2 1.376786 -0.237169 0.305259 11.00000 -1.20000 AFIX 0 C21 1 1.339500 -0.138024 0.244358 11.00000 0.02534 0.03491 = 0.04590 -0.00118 0.01931 -0.00576 AFIX 43 H21 2 1.379963 -0.120626 0.239050 11.00000 -1.20000 AFIX 0 C22 1 1.282791 -0.093745 0.213034 11.00000 0.03462 0.04509 = 0.03024 0.00729 0.01598 -0.00465 AFIX 43 H22 2 1.284216 -0.045646 0.186169 11.00000 -1.20000 AFIX 0 C23 1 1.223457 -0.119151 0.220566 11.00000 0.02963 0.03639 = 0.02625 0.00744 0.00927 -0.00101 AFIX 43 H23 2 1.184585 -0.086866 0.199025 11.00000 -1.20000 AFIX 0 N1 3 1.000701 -0.016825 0.369097 11.00000 0.01966 0.02084 = 0.01473 0.00003 0.00572 0.00195 N2 3 1.113727 -0.112084 0.267832 11.00000 0.01928 0.02240 = 0.01409 -0.00142 0.00468 0.00139 O1 4 0.911843 0.041361 0.307173 11.00000 0.02090 0.03838 = 0.02249 0.00326 0.00522 0.00578 O2 4 1.100288 -0.101116 0.412934 11.00000 0.02651 0.03097 = 0.01549 0.00007 0.00293 0.00667 O3 4 1.071906 0.077666 0.292045 11.00000 0.01768 0.01805 = 0.01972 -0.00010 0.00249 -0.00196 O4 4 1.033242 -0.151554 0.199638 11.00000 0.02782 0.02631 = 0.01630 -0.00137 0.00449 -0.00051 O5 4 0.970818 0.225398 0.235990 11.00000 0.02738 0.01902 = 0.02797 0.00267 0.00615 0.00217 O6 4 0.921447 0.025557 0.203580 11.00000 0.02189 0.02310 = 0.02153 0.00304 -0.00011 0.00121 MOLE 2 C31 1 0.372152 0.013799 0.008748 11.00000 0.02089 0.02058 = 0.01834 -0.00044 0.00803 -0.00440 C32 1 0.276968 0.091047 -0.044368 11.00000 0.02608 0.01591 = 0.01795 0.00165 0.00876 0.00182 C33 1 0.272126 0.140587 0.001606 11.00000 0.02168 0.01759 = 0.01449 0.00030 0.00529 0.00042 AFIX 13 H33 2 0.263891 0.243874 0.001806 11.00000 -1.20000 AFIX 0 C34 1 0.337829 0.099431 0.036306 11.00000 0.01956 0.01682 = 0.01894 0.00163 0.00714 0.00059 AFIX 13 H34 2 0.363641 0.181999 0.052024 11.00000 -1.20000 AFIX 0 C35 1 0.315132 0.001388 0.069446 11.00000 0.01920 0.01900 = 0.01487 0.00153 0.00485 -0.00057 C36 1 0.281379 0.101749 0.094547 11.00000 0.02478 0.01716 = 0.01763 0.00253 0.01069 -0.00090 C37 1 0.223823 0.054560 0.020408 11.00000 0.02067 0.01816 = 0.01894 0.00027 0.00761 0.00267 C38 1 0.363511 -0.100886 0.098581 11.00000 0.02280 0.02065 = 0.01482 0.00104 0.00587 0.00021 C39 1 0.459883 -0.118243 0.160208 11.00000 0.02705 0.03362 = 0.02355 0.00714 -0.00187 0.00390 AFIX 137 H39A 2 0.438060 -0.183500 0.175517 11.00000 -1.50000 H39B 2 0.489668 -0.058374 0.183113 11.00000 -1.50000 H39C 2 0.484374 -0.171494 0.143508 11.00000 -1.50000 AFIX 0 C40 1 0.157632 0.017845 -0.010759 11.00000 0.02204 0.02340 = 0.02288 -0.00154 0.00496 0.00249 AFIX 137 H40A 2 0.162085 -0.036640 -0.036806 11.00000 -1.50000 H40B 2 0.133380 0.104212 -0.021914 11.00000 -1.50000 H40C 2 0.134272 -0.037976 0.006120 11.00000 -1.50000 AFIX 0 C41 1 0.358010 -0.040773 -0.073357 11.00000 0.02364 0.01786 = 0.01637 0.00123 0.01045 0.00188 C42 1 0.315680 -0.115743 -0.108275 11.00000 0.02487 0.01941 = 0.02171 0.00021 0.00835 0.00029 AFIX 43 H42 2 0.272361 -0.132120 -0.108100 11.00000 -1.20000 AFIX 0 C43 1 0.337198 -0.167213 -0.143828 11.00000 0.03424 0.01993 = 0.01905 -0.00157 0.00935 -0.00134 AFIX 43 H43 2 0.308131 -0.216112 -0.168646 11.00000 -1.20000 AFIX 0 C44 1 0.401093 -0.146785 -0.142827 11.00000 0.03604 0.02231 = 0.02504 0.00151 0.01759 0.00386 AFIX 43 H44 2 0.415760 -0.181914 -0.167040 11.00000 -1.20000 AFIX 0 C45 1 0.443859 -0.075400 -0.106728 11.00000 0.02823 0.02999 = 0.03120 0.00224 0.01876 -0.00159 AFIX 43 H45 2 0.487926 -0.064068 -0.105840 11.00000 -1.20000 AFIX 0 C46 1 0.422236 -0.020670 -0.071982 11.00000 0.02518 0.02872 = 0.02228 -0.00164 0.01083 -0.00363 AFIX 43 H46 2 0.451025 0.030033 -0.047497 11.00000 -1.20000 AFIX 0 C47 1 0.181195 0.241673 0.067275 11.00000 0.02945 0.01847 = 0.01913 0.00171 0.00983 0.00539 AFIX 23 H47A 2 0.164746 0.288523 0.037141 11.00000 -1.20000 H47B 2 0.206896 0.311487 0.089281 11.00000 -1.20000 AFIX 0 C48 1 0.123859 0.196583 0.082793 11.00000 0.02216 0.02467 = 0.01389 -0.00447 0.00384 0.00035 C49 1 0.071933 0.288294 0.076087 11.00000 0.02984 0.03145 = 0.03282 -0.00602 0.00549 0.00943 AFIX 43 H49 2 0.072283 0.375489 0.061094 11.00000 -1.20000 AFIX 0 C50 1 0.019464 0.252956 0.091232 11.00000 0.02432 0.05615 = 0.04969 -0.01821 0.00854 0.01024 AFIX 43 H50 2 -0.016384 0.315263 0.085927 11.00000 -1.20000 AFIX 0 C51 1 0.018996 0.128080 0.113921 11.00000 0.02735 0.06454 = 0.04431 -0.02530 0.02083 -0.01501 AFIX 43 H51 2 -0.016795 0.104571 0.124502 11.00000 -1.20000 AFIX 0 C52 1 0.070882 0.037760 0.121101 11.00000 0.03442 0.04310 = 0.03492 -0.01106 0.01784 -0.01491 AFIX 43 H52 2 0.071054 -0.047784 0.137095 11.00000 -1.20000 AFIX 0 C53 1 0.122909 0.070528 0.105195 11.00000 0.02450 0.02978 = 0.02560 -0.00421 0.01039 -0.00383 AFIX 43 H53 2 0.157961 0.006415 0.109669 11.00000 -1.20000 AFIX 0 N31 3 0.335770 0.019011 -0.037283 11.00000 0.01935 0.02032 = 0.01624 0.00030 0.00669 0.00260 N32 3 0.223815 0.126696 0.063372 11.00000 0.02299 0.02066 = 0.01521 0.00072 0.00909 0.00188 O31 4 0.422261 -0.049716 0.024484 11.00000 0.02290 0.03694 = 0.02048 0.00382 0.00592 0.00818 O32 4 0.237965 0.112245 -0.081360 11.00000 0.02760 0.03017 = 0.01541 0.00321 0.00658 0.00953 O33 4 0.261036 -0.068411 0.038563 11.00000 0.01827 0.01691 = 0.01885 -0.00010 0.00394 0.00114 O34 4 0.302828 0.152416 0.132695 11.00000 0.02966 0.02603 = 0.01511 -0.00272 0.00817 -0.00083 O35 4 0.357337 -0.225791 0.095818 11.00000 0.02791 0.02088 = 0.02563 0.00263 0.00601 0.00246 O36 4 0.411533 -0.030882 0.128156 11.00000 0.02141 0.02469 = 0.02044 0.00232 0.00113 -0.00118 MOLE 3 C61 1 0.791727 0.505618 0.156247 11.00000 0.01989 0.02077 = 0.01863 -0.00132 0.00753 0.00305 C62 1 0.886183 0.585672 0.209590 11.00000 0.01894 0.01920 = 0.01839 -0.00165 0.00631 -0.00154 C63 1 0.891538 0.630731 0.163297 11.00000 0.02317 0.01623 = 0.01523 -0.00051 0.00662 -0.00002 AFIX 13 H63 2 0.900492 0.733488 0.162233 11.00000 -1.20000 AFIX 0 C64 1 0.826627 0.588888 0.128600 11.00000 0.02050 0.01654 = 0.01665 -0.00182 0.00468 0.00187 AFIX 13 H64 2 0.801062 0.670882 0.112233 11.00000 -1.20000 AFIX 0 C65 1 0.849330 0.487663 0.096349 11.00000 0.01808 0.01644 = 0.01778 0.00129 0.00718 0.00227 C66 1 0.884965 0.582685 0.071116 11.00000 0.01903 0.01700 = 0.01435 -0.00350 0.00443 0.00026 C67 1 0.940489 0.539039 0.146338 11.00000 0.01920 0.01736 = 0.01667 0.00120 0.00499 -0.00310 C68 1 0.800269 0.386285 0.067302 11.00000 0.01788 0.02210 = 0.01645 -0.00331 0.00640 -0.00063 C69 1 0.702769 0.372886 0.006469 11.00000 0.02319 0.03026 = 0.02538 -0.00934 -0.00216 -0.00451 AFIX 137 H69A 2 0.723609 0.305749 -0.008919 11.00000 -1.50000 H69B 2 0.673535 0.433810 -0.016391 11.00000 -1.50000 H69C 2 0.677877 0.321777 0.023372 11.00000 -1.50000 AFIX 0 C70 1 1.004497 0.501990 0.179657 11.00000 0.01915 0.02319 = 0.01990 0.00324 0.00165 -0.00004 AFIX 137 H70A 2 0.997525 0.443480 0.204093 11.00000 -1.50000 H70B 2 1.027353 0.588076 0.192903 11.00000 -1.50000 H70C 2 1.030608 0.450107 0.163837 11.00000 -1.50000 AFIX 0 C71 1 0.806659 0.449740 0.238532 11.00000 0.02174 0.02220 = 0.01966 -0.00448 0.01035 -0.00354 C72 1 0.850168 0.373996 0.272991 11.00000 0.02238 0.02138 = 0.02159 -0.00069 0.00753 0.00043 AFIX 43 H72 2 0.893478 0.359694 0.272472 11.00000 -1.20000 AFIX 0 C73 1 0.829388 0.319296 0.308328 11.00000 0.03288 0.01984 = 0.02347 0.00260 0.00733 0.00055 AFIX 43 H73 2 0.858949 0.269027 0.332533 11.00000 -1.20000 AFIX 0 C74 1 0.765568 0.337826 0.308399 11.00000 0.03810 0.02199 = 0.02655 -0.00034 0.01898 -0.00548 AFIX 43 H74 2 0.751669 0.301047 0.332746 11.00000 -1.20000 AFIX 0 C75 1 0.722170 0.410187 0.272823 11.00000 0.02877 0.02632 = 0.03315 -0.00356 0.01833 -0.00416 AFIX 43 H75 2 0.678182 0.419772 0.272340 11.00000 -1.20000 AFIX 0 C76 1 0.742653 0.468665 0.237929 11.00000 0.02339 0.02347 = 0.02515 -0.00234 0.00921 0.00033 AFIX 43 H76 2 0.713371 0.520704 0.214066 11.00000 -1.20000 AFIX 0 C77 1 0.984780 0.724127 0.100067 11.00000 0.02266 0.01937 = 0.01741 -0.00088 0.00653 -0.00292 AFIX 23 H77A 2 0.998975 0.771503 0.130216 11.00000 -1.20000 H77B 2 0.958474 0.792120 0.077632 11.00000 -1.20000 AFIX 0 C78 1 1.044200 0.686428 0.086159 11.00000 0.02300 0.01937 = 0.02623 -0.00047 0.01077 -0.00299 C79 1 1.040518 0.680001 0.040162 11.00000 0.04458 0.04045 = 0.03029 0.00133 0.02220 0.00249 AFIX 43 H79 2 0.999925 0.692862 0.017424 11.00000 -1.20000 AFIX 0 C80 1 1.095912 0.654853 0.027218 11.00000 0.07362 0.05016 = 0.05582 0.00498 0.05053 0.00868 AFIX 43 H80 2 1.093007 0.649807 -0.004323 11.00000 -1.20000 AFIX 0 C81 1 1.154729 0.637303 0.059802 11.00000 0.05275 0.05039 = 0.09895 0.01496 0.05706 0.01214 AFIX 43 H81 2 1.192506 0.620464 0.050782 11.00000 -1.20000 AFIX 0 C82 1 1.159220 0.643956 0.105297 11.00000 0.02442 0.05973 = 0.08504 0.01073 0.01634 0.00662 AFIX 43 H82 2 1.200089 0.632458 0.127845 11.00000 -1.20000 AFIX 0 C83 1 1.103821 0.667583 0.118414 11.00000 0.02622 0.04719 = 0.03782 0.00418 0.00592 0.00346 AFIX 43 H83 2 1.107046 0.670804 0.150032 11.00000 -1.20000 AFIX 0 N61 3 0.827759 0.511267 0.202236 11.00000 0.01719 0.02260 = 0.01730 -0.00034 0.00704 -0.00137 N62 3 0.943458 0.604322 0.103122 11.00000 0.01890 0.01876 = 0.01372 0.00117 0.00489 -0.00112 O61 4 0.741572 0.442269 0.140865 11.00000 0.02100 0.03731 = 0.02178 -0.00261 0.00569 -0.00500 O62 4 0.924734 0.609218 0.246437 11.00000 0.02678 0.03231 = 0.01566 -0.00406 0.00552 -0.00909 O63 4 0.902085 0.416734 0.128518 11.00000 0.01813 0.01682 = 0.01670 0.00096 0.00278 0.00002 O64 4 0.864801 0.632719 0.032981 11.00000 0.02653 0.02689 = 0.01383 0.00211 0.00229 -0.00170 O65 4 0.805670 0.260747 0.069527 11.00000 0.02953 0.01862 = 0.02568 -0.00173 0.00389 -0.00136 O66 4 0.752288 0.458165 0.038225 11.00000 0.01921 0.02139 = 0.02081 -0.00253 0.00133 0.00106 HKLF 4 REM 2008src0845 in P2(1)/n REM R1 = 0.0795 for 8793 Fo > 4sig(Fo) and 0.1262 for all 13704 data REM 844 parameters refined using 0 restraints END WGHT 0.0216 12.6117 REM Highest difference peak 0.331, deepest hole -0.271, 1-sigma level 0.060 Q1 1 0.9198 0.5887 0.1569 11.00000 0.05 0.33 Q2 1 0.8351 0.5400 0.1123 11.00000 0.05 0.31 Q3 1 0.3003 0.0417 0.0857 11.00000 0.05 0.31 Q4 1 1.0848 -0.0813 0.3206 11.00000 0.05 0.30 Q5 1 0.9947 0.0506 0.2490 11.00000 0.05 0.29