TITL 2007src0011 in P4(1) CELL 0.71073 11.4912 11.4912 16.7890 90.000 90.000 90.000 ZERR 4.00 0.0001 0.0001 0.0002 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM - Y, X, 1/4 + Z SYMM Y, - X, 3/4 + Z SFAC C H N O P S UNIT 72 96 20 8 12 8 MERG 2 OMIT -3.00 55.00 OMIT 0 0 -4 OMIT -1 2 2 OMIT 0 1 2 OMIT 0 1 -2 FMAP 2 TEMP -153 ACTA SIZE 0.45 0.45 0.4 PLAN 20 BOND L.S. 4 WGHT 0.028300 0.481900 FVAR 0.79151 C1 1 0.829673 0.709196 -0.037287 11.00000 0.01462 0.01140 = 0.01599 0.00253 0.00099 0.00262 C2 1 0.849083 0.708131 -0.119008 11.00000 0.02467 0.02062 = 0.01874 0.00221 0.00344 0.00145 AFIX 43 H2 2 0.790538 0.679949 -0.153994 11.00000 -1.20000 AFIX 0 C3 1 0.953784 0.748155 -0.149479 11.00000 0.03255 0.02628 = 0.02476 0.00635 0.01365 0.00647 AFIX 43 H3 2 0.967419 0.747016 -0.205284 11.00000 -1.20000 AFIX 0 C4 1 1.038473 0.789843 -0.098117 11.00000 0.01841 0.02339 = 0.05500 0.01628 0.01102 0.00430 AFIX 43 H4 2 1.110014 0.817956 -0.118946 11.00000 -1.20000 AFIX 0 C5 1 1.019595 0.790834 -0.016599 11.00000 0.02012 0.02181 = 0.04750 0.00887 -0.01042 -0.00463 AFIX 43 H5 2 1.078591 0.818624 0.018180 11.00000 -1.20000 AFIX 0 C6 1 0.914713 0.751337 0.014467 11.00000 0.02356 0.01630 = 0.02134 0.00227 -0.00459 0.00039 AFIX 43 H6 2 0.901109 0.753022 0.070268 11.00000 -1.20000 AFIX 0 C7 1 0.837003 0.291196 -0.055014 11.00000 0.02133 0.01654 = 0.01232 -0.00434 0.00039 -0.00057 C8 1 0.956542 0.292149 -0.068578 11.00000 0.02292 0.02019 = 0.02225 -0.00686 0.00493 -0.00417 AFIX 43 H8 2 0.992466 0.358985 -0.091041 11.00000 -1.20000 AFIX 0 C9 1 1.023096 0.195632 -0.049317 11.00000 0.02303 0.02781 = 0.03007 -0.00951 0.00241 0.00329 AFIX 43 H9 2 1.104685 0.196277 -0.058433 11.00000 -1.20000 AFIX 0 C10 1 0.970458 0.098201 -0.016746 11.00000 0.03876 0.01901 = 0.02810 -0.00623 -0.00475 0.00771 AFIX 43 H10 2 1.016135 0.032114 -0.003391 11.00000 -1.20000 AFIX 0 C11 1 0.851238 0.096748 -0.003544 11.00000 0.03872 0.01802 = 0.02565 0.00087 0.00115 -0.00626 AFIX 43 H11 2 0.815659 0.029535 0.018647 11.00000 -1.20000 AFIX 0 C12 1 0.783459 0.193300 -0.022653 11.00000 0.02383 0.02273 = 0.02124 -0.00366 0.00388 -0.00473 AFIX 43 H12 2 0.701827 0.192375 -0.013729 11.00000 -1.20000 AFIX 0 C13 1 1.060169 0.553666 0.194826 11.00000 0.01424 0.02073 = 0.02433 -0.00303 -0.00451 -0.00514 AFIX 23 H13A 2 1.089683 0.604543 0.237913 11.00000 -1.20000 H13B 2 1.046053 0.602591 0.147261 11.00000 -1.20000 AFIX 0 C14 1 1.150528 0.461833 0.175380 11.00000 0.01071 0.02365 = 0.02403 0.00330 -0.00467 -0.00202 AFIX 23 H14A 2 1.170316 0.418547 0.224532 11.00000 -1.20000 H14B 2 1.222191 0.500508 0.156131 11.00000 -1.20000 AFIX 0 C15 1 1.108372 0.376237 0.112353 11.00000 0.01018 0.01993 = 0.02347 0.00201 0.00172 0.00226 AFIX 23 H15A 2 1.093237 0.417773 0.061741 11.00000 -1.20000 H15B 2 1.168755 0.316490 0.102517 11.00000 -1.20000 AFIX 0 C16 1 0.483670 0.216341 0.143881 11.00000 0.01447 0.01471 = 0.01936 -0.00062 -0.00454 -0.00386 AFIX 23 H16A 2 0.467325 0.131931 0.140127 11.00000 -1.20000 H16B 2 0.457829 0.253411 0.093676 11.00000 -1.20000 AFIX 0 C17 1 0.416465 0.267902 0.213485 11.00000 0.01098 0.01654 = 0.02178 0.00163 -0.00089 -0.00228 AFIX 23 H17A 2 0.436424 0.224943 0.262739 11.00000 -1.20000 H17B 2 0.331992 0.258390 0.203896 11.00000 -1.20000 AFIX 0 C18 1 0.443817 0.396634 0.225023 11.00000 0.00942 0.01679 = 0.02263 -0.00171 0.00041 0.00089 AFIX 23 H18A 2 0.419259 0.441071 0.177384 11.00000 -1.20000 H18B 2 0.400594 0.427010 0.271603 11.00000 -1.20000 AFIX 0 N1 3 0.867899 0.489113 0.077698 11.00000 0.00962 0.01463 = 0.01462 0.00251 -0.00190 -0.00036 N2 3 0.785746 0.353149 0.198222 11.00000 0.01027 0.01746 = 0.01279 0.00295 -0.00163 0.00069 N3 3 0.638163 0.433766 0.083968 11.00000 0.01033 0.01732 = 0.01546 0.00432 -0.00368 -0.00179 N4 3 0.999322 0.319692 0.141169 11.00000 0.01126 0.01271 = 0.01890 0.00049 -0.00021 0.00085 N5 3 0.570166 0.411127 0.237762 11.00000 0.01021 0.01313 = 0.01649 -0.00419 -0.00047 -0.00109 O1 4 0.951693 0.499926 0.219826 11.00000 0.01267 0.01894 = 0.01500 -0.00431 -0.00342 -0.00198 O2 4 0.608875 0.234587 0.154245 11.00000 0.01325 0.01062 = 0.01737 -0.00241 -0.00003 -0.00094 P1 5 0.744432 0.489176 0.036011 11.00000 0.01067 0.01207 = 0.01028 0.00081 -0.00227 0.00030 P2 5 0.892587 0.415074 0.156757 11.00000 0.00859 0.01160 = 0.01079 -0.00041 -0.00206 0.00057 P3 5 0.655918 0.363339 0.166284 11.00000 0.00928 0.01050 = 0.01102 -0.00001 -0.00139 -0.00029 S1 6 0.694783 0.658510 0.002264 11.00000 0.01338 0.01559 = 0.01614 0.00466 0.00195 0.00377 S2 6 0.753899 0.417883 -0.078749 11.00000 0.02552 0.02079 = 0.01173 -0.00313 -0.00372 0.00216 H4N 2 0.979238 0.262375 0.109556 11.00000 0.01541 H5N 2 0.589594 0.471737 0.255965 11.00000 0.02510 HKLF 4 REM 2007src0011 in P4(1) REM R1 = 0.0188 for 4976 Fo > 4sig(Fo) and 0.0193 for all 5057 data REM 279 parameters refined using 1 restraints END WGHT 0.0245 0.5587 REM Highest difference peak 0.159, deepest hole -0.267, 1-sigma level 0.038 Q1 1 0.8123 0.2390 -0.0510 11.00000 0.05 0.16 Q2 1 1.1027 0.5022 0.1786 11.00000 0.05 0.15 Q3 1 0.8959 0.2957 -0.0639 11.00000 0.05 0.15 Q4 1 0.8341 0.7152 -0.0767 11.00000 0.05 0.15 Q5 1 0.8127 0.3348 -0.0643 11.00000 0.05 0.13 Q6 1 0.4524 0.2412 0.1772 11.00000 0.05 0.13 Q7 1 0.6126 0.2002 0.2365 11.00000 0.05 0.13 Q8 1 1.0076 0.5225 0.2042 11.00000 0.05 0.12 Q9 1 0.8159 0.3932 0.2006 11.00000 0.05 0.12 Q10 1 0.7342 0.5560 -0.1679 11.00000 0.05 0.12 Q11 1 0.8673 0.7271 -0.0160 11.00000 0.05 0.12 Q12 1 0.5994 0.5288 -0.0275 11.00000 0.05 0.12 Q13 1 0.7961 0.6583 -0.0264 11.00000 0.05 0.12 Q14 1 0.5964 0.1395 -0.0535 11.00000 0.05 0.12 Q15 1 1.1716 0.2703 0.2082 11.00000 0.05 0.11 Q16 1 1.1801 0.6438 0.1341 11.00000 0.05 0.11 Q17 1 0.6108 0.5944 -0.0842 11.00000 0.05 0.11 Q18 1 0.6739 0.4478 0.0557 11.00000 0.05 0.11 Q19 1 0.4205 0.3283 0.2147 11.00000 0.05 0.11 Q20 1 0.6152 0.2902 0.1551 11.00000 0.05 0.11