TITL 02src643 in P2(1)2(1)2(1) CELL 0.71073 7.8264 13.1709 20.7532 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0006 0.0011 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O UNIT 100 124 4 12 MERG 4 OMIT -3.00 55.00 OMIT -1 13 3 FMAP 2 PLAN 10 SIZE 0.08 0.12 0.60 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.041600 0.083600 EXTI 0.002808 FVAR 0.40794 C1 1 0.090329 1.126032 0.353358 11.00000 0.02906 0.03455 = 0.02589 -0.00278 0.00469 -0.00060 AFIX 137 H1A 2 0.164343 1.146485 0.389168 11.00000 -1.50000 H1B 2 0.027643 1.064387 0.365209 11.00000 -1.50000 H1C 2 0.009055 1.180650 0.343927 11.00000 -1.50000 AFIX 0 C2 1 0.198194 1.105330 0.294406 11.00000 0.01804 0.02616 = 0.02172 -0.00455 0.00020 -0.00152 C3 1 0.258040 1.008366 0.281599 11.00000 0.02338 0.02645 = 0.02414 0.00259 0.00205 -0.00493 AFIX 43 H3 2 0.224715 0.953771 0.308746 11.00000 -1.20000 AFIX 0 C4 1 0.365612 0.989613 0.229907 11.00000 0.02337 0.02240 = 0.02746 -0.00336 0.00036 -0.00236 AFIX 43 H4 2 0.403316 0.922183 0.222038 11.00000 -1.20000 AFIX 0 C5 1 0.419665 1.067236 0.189276 11.00000 0.01715 0.02613 = 0.02186 -0.00199 -0.00081 -0.00098 C6 1 0.353478 1.163478 0.200135 11.00000 0.01895 0.02541 = 0.02658 0.00607 0.00009 -0.00222 AFIX 43 H6 2 0.382209 1.217449 0.171766 11.00000 -1.20000 AFIX 0 C7 1 0.245122 1.181862 0.252299 11.00000 0.01954 0.02350 = 0.03134 -0.00251 -0.00097 0.00168 AFIX 43 H7 2 0.202565 1.248571 0.259046 11.00000 -1.20000 AFIX 0 C8 1 0.548742 1.042309 0.135576 11.00000 0.02043 0.01977 = 0.02242 0.00154 0.00177 -0.00130 AFIX 13 H8 2 0.556683 0.966558 0.134290 11.00000 -1.20000 AFIX 0 C9 1 0.848616 1.010927 0.174240 11.00000 0.02206 0.02381 = 0.03025 0.00170 -0.00065 0.00147 AFIX 13 H9 2 0.954830 1.051783 0.180957 11.00000 -1.20000 AFIX 0 C10 1 0.897782 0.923205 0.130232 11.00000 0.02596 0.03107 = 0.03502 -0.00116 0.00159 0.00854 AFIX 137 H10A 2 0.799935 0.877464 0.125174 11.00000 -1.50000 H10B 2 0.993714 0.885881 0.149205 11.00000 -1.50000 H10C 2 0.931351 0.949794 0.087984 11.00000 -1.50000 AFIX 0 C11 1 0.796312 0.970683 0.240819 11.00000 0.03076 0.02595 = 0.02852 0.00470 -0.00194 0.00272 AFIX 137 H11A 2 0.761037 1.027548 0.268215 11.00000 -1.50000 H11B 2 0.893553 0.935776 0.260678 11.00000 -1.50000 H11C 2 0.700963 0.923039 0.236059 11.00000 -1.50000 AFIX 0 C12 1 0.752401 1.188383 0.152485 11.00000 0.02315 0.02049 = 0.02974 0.00273 0.00232 -0.00217 AFIX 13 H12 2 0.649868 1.224356 0.135007 11.00000 -1.20000 AFIX 0 C13 1 0.771153 1.220422 0.223349 11.00000 0.02941 0.02351 = 0.03081 0.00124 0.00062 -0.00195 AFIX 137 H13A 2 0.670075 1.198674 0.247564 11.00000 -1.50000 H13B 2 0.782076 1.294435 0.225911 11.00000 -1.50000 H13C 2 0.873265 1.188585 0.241755 11.00000 -1.50000 AFIX 0 C14 1 0.907233 1.225271 0.113706 11.00000 0.02682 0.02967 = 0.02999 0.00340 0.00233 -0.00681 AFIX 137 H14A 2 1.010976 1.192559 0.130085 11.00000 -1.50000 H14B 2 0.917932 1.299086 0.118066 11.00000 -1.50000 H14C 2 0.891728 1.207739 0.068188 11.00000 -1.50000 AFIX 0 C15 1 0.477945 1.074512 0.069291 11.00000 0.01876 0.02016 = 0.02825 0.00156 0.00042 -0.00035 AFIX 13 H15 2 0.466655 1.150106 0.067857 11.00000 -1.20000 AFIX 0 C16 1 0.597337 1.040032 0.016365 11.00000 0.02040 0.02345 = 0.02062 0.00122 -0.00336 0.00059 C17 1 0.686237 1.100139 -0.023343 11.00000 0.02323 0.02231 = 0.02375 0.00325 -0.00314 0.00027 AFIX 43 H17 2 0.667916 1.171395 -0.021714 11.00000 -1.20000 AFIX 0 C19 1 0.809892 1.059896 -0.068869 11.00000 0.02192 0.02991 = 0.02052 0.00597 -0.00289 -0.00215 C20 1 0.817781 0.947988 -0.069916 11.00000 0.01752 0.03288 = 0.01799 0.00486 -0.00254 0.00039 C21 1 0.923552 0.894626 -0.112583 11.00000 0.02171 0.03891 = 0.02089 0.00430 0.00207 0.00268 AFIX 43 H21 2 0.996260 0.931155 -0.140976 11.00000 -1.20000 AFIX 0 C22 1 0.923830 0.790547 -0.114025 11.00000 0.02711 0.04053 = 0.02115 -0.00289 -0.00012 0.01152 AFIX 43 H22 2 0.995784 0.755611 -0.143480 11.00000 -1.20000 AFIX 0 C23 1 0.818257 0.735690 -0.072166 11.00000 0.02663 0.02797 = 0.02691 -0.00115 -0.00570 0.00519 AFIX 43 H23 2 0.818834 0.663583 -0.073276 11.00000 -1.20000 AFIX 0 C24 1 0.713437 0.785918 -0.029332 11.00000 0.02233 0.02811 = 0.02339 0.00062 0.00087 -0.00166 AFIX 43 H24 2 0.642005 0.749132 -0.000613 11.00000 -1.20000 AFIX 0 C25 1 0.714360 0.891697 -0.029002 11.00000 0.01853 0.02605 = 0.01831 -0.00047 -0.00273 0.00420 C26 1 0.223575 1.063700 0.007024 11.00000 0.02362 0.04208 = 0.03195 0.00184 -0.00759 0.00195 AFIX 137 H26A 2 0.210463 1.137643 0.008816 11.00000 -1.50000 H26B 2 0.110542 1.031733 0.005890 11.00000 -1.50000 H26C 2 0.287468 1.045080 -0.031831 11.00000 -1.50000 AFIX 0 N1 3 0.724652 1.078970 0.142364 11.00000 0.01813 0.01815 = 0.02477 0.00137 0.00040 -0.00043 O1 4 0.314250 1.029677 0.062661 11.00000 0.02075 0.03317 = 0.02833 0.00253 -0.00160 -0.00255 O2 4 0.903422 1.114033 -0.102485 11.00000 0.03514 0.03826 = 0.03425 0.01275 0.00738 -0.00506 O3 4 0.605773 0.936960 0.014889 11.00000 0.02348 0.02047 = 0.02313 0.00013 0.00484 0.00026 HKLF 4 REM 02src643 in P2(1)2(1)2(1) REM R1 = 0.0403 for 2226 Fo > 4sig(Fo) and 0.0581 for all 2732 data REM 269 parameters refined using 0 restraints END WGHT 0.0392 0.2877 REM Highest difference peak 0.191, deepest hole -0.194, 1-sigma level 0.043 Q1 1 0.1629 1.0649 0.1151 11.00000 0.05 0.19 Q2 1 0.7784 0.9242 -0.0562 11.00000 0.05 0.19 Q3 1 0.3412 1.0285 0.1944 11.00000 0.05 0.19 Q4 1 0.1198 1.0808 0.3911 11.00000 0.05 0.16 Q5 1 0.6705 0.9040 0.2478 11.00000 0.05 0.16 Q6 1 0.3323 1.1554 0.0589 11.00000 0.05 0.16 Q7 1 0.8252 1.0057 0.2136 11.00000 0.05 0.15 Q8 1 0.7201 1.1246 0.1538 11.00000 0.05 0.15 Q9 1 0.8222 0.5986 -0.0652 11.00000 0.05 0.15 Q10 1 0.8300 1.1767 -0.0779 11.00000 0.05 0.15