TITL 2008src0895r in P-1 CELL 0.71073 12.1832 12.3253 16.5184 96.114 106.867 114.864 ZERR 2.00 0.0000 0.0000 0.0000 0.000 0.000 0.000 LATT 1 SFAC C H O S N MN UNIT 68 72 38 4 6 6 MERG 2 OMIT -3.00 55.00 OMIT 0 -3 2 OMIT 0 -3 3 OMIT -1 1 5 OMIT 0 0 3 OMIT -2 0 1 OMIT -1 -2 3 OMIT -2 -2 4 OMIT 0 -1 3 DFIX 0.85 0.02 O19 H19b O19 H19A DFIX 0.85 0.02 O15 H15a O15 H15b DFIX 0.85 0.02 O16 H16b O16 H16a DFIX 0.85 0.02 O18 H18b O18 H18a DFIX 0.85 0.02 O20 H20a O20 H20b DFIX 0.85 0.01 O17 H17B O17 H17c DFIX 0.85 0.02 O14 H14b O14 H14a DANG 1.390 0.04 H19A H19b DANG 1.390 0.04 H15b H15a DANG 1.390 0.04 H16a H16b DANG 1.390 0.04 H18a H18b DANG 1.390 0.04 H20b H20a DANG 1.390 0.01 H17c H17B DANG 1.390 0.04 H14a H14b FMAP 2 PLAN 10 SIZE 0.06 0.14 0.20 ACTA L.S. 10 TEMP -153.00 WGHT 0.060800 2.847000 FVAR 0.50493 C1 1 0.416900 0.916938 0.310590 11.00000 0.03238 0.01734 = 0.01906 0.00751 0.01114 0.01353 C2 1 0.478669 1.046510 0.322325 11.00000 0.03525 0.01857 = 0.02165 0.00552 0.00817 0.01144 AFIX 43 H2 2 0.571108 1.091575 0.344180 11.00000 -1.20000 AFIX 0 C3 1 0.407342 1.109022 0.302654 11.00000 0.05036 0.01706 = 0.02351 0.00463 0.01094 0.01710 AFIX 43 H3 2 0.451042 1.196292 0.311280 11.00000 -1.20000 AFIX 0 C4 1 0.271934 1.044998 0.270295 11.00000 0.05340 0.02850 = 0.02879 0.01073 0.01418 0.02996 AFIX 43 H4 2 0.222917 1.087943 0.256170 11.00000 -1.20000 AFIX 0 C5 1 0.209089 0.917579 0.258838 11.00000 0.03647 0.02857 = 0.02679 0.00811 0.01007 0.02224 AFIX 43 H5 2 0.116599 0.874014 0.237315 11.00000 -1.20000 AFIX 0 C6 1 0.279021 0.851958 0.278302 11.00000 0.02833 0.01877 = 0.02023 0.00646 0.00919 0.01435 C7 1 0.204861 0.719135 0.264223 11.00000 0.01927 0.02088 = 0.02298 0.00676 0.00845 0.01055 AFIX 43 H7 2 0.112637 0.681928 0.237912 11.00000 -1.20000 AFIX 0 C8 1 -0.001872 0.200897 0.314949 11.00000 0.01571 0.01605 = 0.02316 0.00181 0.00913 0.00423 C9 1 -0.139235 0.135968 0.284387 11.00000 0.01675 0.02259 = 0.03080 0.00254 0.00791 0.00549 AFIX 43 H9 2 -0.189393 0.163634 0.245134 11.00000 -1.20000 AFIX 0 C10 1 -0.200754 0.032237 0.311520 11.00000 0.01760 0.02499 = 0.03656 0.00241 0.01218 -0.00050 AFIX 43 H10 2 -0.293214 -0.010114 0.290969 11.00000 -1.20000 AFIX 0 C11 1 -0.130791 -0.011471 0.367988 11.00000 0.02600 0.02292 = 0.04644 0.01462 0.01490 -0.00169 AFIX 43 H11 2 -0.174846 -0.082524 0.386333 11.00000 -1.20000 AFIX 0 C12 1 0.002883 0.048864 0.397220 11.00000 0.02295 0.02496 = 0.03640 0.01268 0.00761 0.00357 AFIX 43 H12 2 0.051131 0.018113 0.434939 11.00000 -1.20000 AFIX 0 C13 1 0.069286 0.155980 0.371840 11.00000 0.01596 0.01434 = 0.02252 0.00273 0.00746 0.00158 C14 1 0.209798 0.220911 0.411657 11.00000 0.01900 0.01552 = 0.01855 0.00326 0.00596 0.00700 AFIX 43 H14 2 0.251656 0.184846 0.448875 11.00000 -1.20000 AFIX 0 C15 1 0.749297 0.467752 0.420660 11.00000 0.01443 0.02320 = 0.01922 -0.00053 0.00438 0.00904 C16 1 0.803673 0.387745 0.430197 11.00000 0.02384 0.02278 = 0.03157 0.00211 0.00890 0.01339 AFIX 43 H16 2 0.770929 0.321814 0.456073 11.00000 -1.20000 AFIX 0 C17 1 0.905132 0.404028 0.402116 11.00000 0.02550 0.03602 = 0.03800 -0.00277 0.00905 0.01935 AFIX 43 H17 2 0.941938 0.349737 0.409870 11.00000 -1.20000 AFIX 0 C18 1 0.953365 0.497869 0.363107 11.00000 0.02821 0.04952 = 0.04086 0.00740 0.02102 0.02262 AFIX 43 H18 2 1.021504 0.506856 0.342987 11.00000 -1.20000 AFIX 0 C19 1 0.902275 0.578184 0.353546 11.00000 0.02748 0.04823 = 0.03826 0.01557 0.02031 0.02184 AFIX 43 H19 2 0.936761 0.643693 0.327724 11.00000 -1.20000 AFIX 0 C20 1 0.799120 0.564864 0.381552 11.00000 0.01805 0.03177 = 0.02828 0.00696 0.01127 0.01401 C21 1 0.754103 0.655491 0.372170 11.00000 0.01922 0.02673 = 0.03185 0.01324 0.01478 0.00907 AFIX 43 H21 2 0.802778 0.726439 0.355480 11.00000 -1.20000 AFIX 0 C22 1 0.355624 0.334839 0.212563 11.00000 0.02006 0.01582 = 0.01678 0.00360 0.00744 0.00848 C23 1 0.360455 0.273969 0.133524 11.00000 0.01832 0.02284 = 0.02013 0.00281 0.00633 0.01008 C24 1 0.265637 0.204982 0.052564 11.00000 0.01962 0.02516 = 0.01991 0.00159 0.00667 0.00869 C25 1 0.069970 0.136126 -0.064849 11.00000 0.02714 0.06316 = 0.02415 -0.00591 0.00095 0.01746 AFIX 23 H25A 2 0.096341 0.206694 -0.091399 11.00000 -1.20000 H25B 2 -0.024906 0.100081 -0.078456 11.00000 -1.20000 AFIX 0 C26 1 0.097879 0.041415 -0.103536 11.00000 0.02962 0.05183 = 0.03261 -0.01131 0.00324 0.01391 AFIX 23 H26A 2 0.070939 -0.029163 -0.077053 11.00000 -1.20000 H26B 2 0.045601 0.010036 -0.167252 11.00000 -1.20000 AFIX 0 C27 1 0.312950 0.160135 -0.004783 11.00000 0.02601 0.02449 = 0.01706 -0.00032 0.00658 0.00945 C28 1 0.443629 0.194926 0.031300 11.00000 0.02544 0.02857 = 0.01686 -0.00005 0.00831 0.01142 C29 1 0.523847 0.166233 -0.008431 11.00000 0.02375 0.02832 = 0.02734 0.00213 0.01149 0.01252 C30 1 0.657390 0.212521 0.027985 11.00000 0.02866 0.03533 = 0.02315 0.00286 0.00868 0.01473 C31 1 0.871700 0.347746 0.123661 11.00000 0.02357 0.04561 = 0.03560 0.00207 0.00606 0.01137 AFIX 23 H31A 2 0.922888 0.388135 0.186976 11.00000 -1.20000 H31B 2 0.897045 0.411391 0.091205 11.00000 -1.20000 AFIX 0 C32 1 0.902323 0.247321 0.095072 11.00000 0.03077 0.05073 = 0.03264 0.00545 0.00758 0.01822 AFIX 23 H32A 2 0.997573 0.282493 0.110796 11.00000 -1.20000 H32B 2 0.874459 0.182340 0.126141 11.00000 -1.20000 AFIX 0 C33 1 0.706524 0.159429 -0.023769 11.00000 0.02719 0.04021 = 0.02749 0.00900 0.01243 0.01681 C34 1 0.611668 0.074989 -0.098526 11.00000 0.03680 0.04139 = 0.02530 0.00463 0.01470 0.02082 AFIX 43 H34 2 0.626487 0.030615 -0.141162 11.00000 -1.20000 AFIX 0 O1 3 0.492218 0.863117 0.329721 11.00000 0.02042 0.01654 = 0.03285 0.01099 0.00984 0.00809 O2 3 0.168325 0.524117 0.265121 11.00000 0.01237 0.01329 = 0.02865 0.00614 0.00606 0.00384 O3 3 0.054531 0.302866 0.290094 11.00000 0.01291 0.01768 = 0.03247 0.00924 0.00641 0.00573 O4 3 0.413048 0.375114 0.451446 11.00000 0.01039 0.01415 = 0.01829 0.00334 0.00375 0.00467 O5 3 0.655326 0.451955 0.452086 11.00000 0.01562 0.02137 = 0.02158 0.00606 0.00880 0.01102 O6 3 0.627446 0.745012 0.382711 11.00000 0.01717 0.01501 = 0.03044 0.01029 0.01129 0.00713 O7 3 0.397861 0.547318 0.367394 11.00000 0.01163 0.01110 = 0.02031 0.00426 0.00626 0.00437 O8 3 0.249821 0.336028 0.207644 11.00000 0.01862 0.02357 = 0.01977 0.00014 0.00659 0.00958 O9 3 0.457688 0.379767 0.280398 11.00000 0.01988 0.01882 = 0.01748 0.00105 0.00565 0.01035 O10 3 0.138408 0.180310 0.028971 11.00000 0.01950 0.04036 = 0.02070 -0.00262 0.00405 0.01211 O11 3 0.235129 0.089500 -0.090012 11.00000 0.02586 0.03816 = 0.01884 -0.00703 0.00367 0.01135 O12 3 0.836364 0.192671 0.001167 11.00000 0.02917 0.05426 = 0.03319 0.00738 0.01335 0.02037 O13 3 0.733748 0.297449 0.107584 11.00000 0.02486 0.04511 = 0.03267 -0.00577 0.00627 0.01211 O14 3 0.331071 0.001787 0.486944 11.00000 0.05885 0.09069 = 0.03529 0.00151 0.01275 -0.00615 O15 3 0.212439 0.467848 0.062729 11.00000 0.05626 0.04938 = 0.04686 0.02030 0.01433 0.00842 O16 3 0.673172 0.712545 0.182007 11.00000 0.06201 0.05949 = 0.05138 0.02058 0.03202 0.02201 O17 3 0.636155 0.523288 0.044022 10.50000 0.12128 0.01758 = 0.04323 0.00827 0.06327 0.01300 O18 3 0.439568 0.633630 0.208257 11.00000 0.02808 0.04484 = 0.02736 0.00298 0.01388 0.01119 O19 3 0.967740 0.407477 -0.053206 10.50000 0.05162 0.06032 = 0.06694 0.02998 0.02072 0.00777 O20 3 0.436808 0.769848 0.473332 11.00000 0.02795 0.01994 = 0.02326 0.00508 0.00981 0.01053 S1 4 0.508862 0.282966 0.138869 11.00000 0.02037 0.02713 = 0.01847 -0.00004 0.00669 0.01117 S2 4 0.461180 0.057935 -0.106821 11.00000 0.02902 0.03993 = 0.02352 -0.00216 0.00749 0.01550 N1 5 0.255542 0.648321 0.284960 11.00000 0.01686 0.01374 = 0.02134 0.00515 0.00867 0.00647 N2 5 0.281518 0.324645 0.399676 11.00000 0.01083 0.01492 = 0.01622 0.00113 0.00452 0.00363 N3 5 0.651124 0.645480 0.385228 11.00000 0.01473 0.01775 = 0.02039 0.00642 0.00760 0.00843 MN1 6 0.526081 0.497898 0.407957 11.00000 0.01064 0.01292 = 0.01654 0.00399 0.00591 0.00530 MN2 6 0.228327 0.418040 0.317567 11.00000 0.01038 0.01222 = 0.01961 0.00432 0.00630 0.00469 MN3 6 0.446240 0.701033 0.340191 11.00000 0.01342 0.01214 = 0.02107 0.00592 0.00702 0.00537 H14A 2 0.355825 0.030334 0.541958 11.00000 -1.50000 H14B 2 0.332423 -0.070933 0.489337 11.00000 -1.50000 H15A 2 0.198989 0.415377 0.095879 11.00000 -1.50000 H15B 2 0.272047 0.465700 0.045972 11.00000 -1.50000 H16A 2 0.629069 0.652770 0.128999 11.00000 -1.50000 H16B 2 0.696634 0.783588 0.164613 11.00000 -1.50000 H17B 2 0.714466 0.548312 0.077394 10.50000 -1.50000 H17C 2 0.607345 0.571003 0.052495 10.50000 -1.50000 H18A 2 0.372966 0.588566 0.164590 11.00000 -1.50000 H18B 2 0.509348 0.657498 0.199423 11.00000 -1.50000 H19A 2 0.907039 0.336895 -0.054472 10.50000 -1.50000 H19B 2 1.036390 0.397698 -0.041345 10.50000 -1.50000 H20A 2 0.421661 0.716332 0.502133 11.00000 -1.50000 H20B 2 0.509549 0.831517 0.498710 11.00000 -1.50000 HKLF 4 REM 2008src0895r in P-1 REM R1 = 0.0426 for 7810 Fo > 4sig(Fo) and 0.0568 for all 9473 data REM 601 parameters refined using 21 restraints END WGHT 0.0610 2.8411 REM Highest difference peak 1.435, deepest hole -0.771, 1-sigma level 0.100 Q1 1 0.7732 0.5648 0.1019 11.00000 0.05 1.43 Q2 1 0.6003 0.5313 0.0119 11.00000 0.05 0.71 Q3 1 0.6745 0.5203 0.0334 11.00000 0.05 0.65 Q4 1 0.0610 0.0605 -0.0532 11.00000 0.05 0.65 Q5 1 0.6418 0.4819 0.0589 11.00000 0.05 0.63 Q6 1 0.4833 0.1501 -0.0604 11.00000 0.05 0.59 Q7 1 0.1368 0.1131 -0.1282 11.00000 0.05 0.44 Q8 1 0.5401 0.6006 0.0962 11.00000 0.05 0.43 Q9 1 0.7012 -0.0003 -0.1228 11.00000 0.05 0.38 Q10 1 0.5152 0.1476 -0.1310 11.00000 0.05 0.37