TITL 2007src0719 in P2(1)/n CELL 0.71073 9.3182 15.1558 18.9653 90.000 99.587 90.000 ZERR 4.00 0.0001 0.0002 0.0002 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H B N O UNIT 128 124 4 8 8 MERG 2 OMIT -3.00 55.00 OMIT 0 4 1 OMIT 2 1 0 OMIT 1 1 4 OMIT -1 1 4 OMIT 1 1 3 OMIT 1 1 1 FMAP 2 PLAN 20 SIZE 0.20 0.20 0.60 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.039400 1.020700 FVAR 0.80894 C1 1 0.664692 0.051532 0.215065 11.00000 0.01879 0.02915 = 0.02248 0.00445 0.00325 0.00377 C2 1 0.777945 0.173860 0.157003 11.00000 0.02995 0.03801 = 0.03909 0.01134 0.01293 -0.00258 AFIX 137 H2A 2 0.704815 0.210067 0.175056 11.00000 -1.50000 H2B 2 0.768084 0.181187 0.105078 11.00000 -1.50000 H2C 2 0.875474 0.192484 0.179684 11.00000 -1.50000 AFIX 0 C3 1 0.840272 0.015932 0.141052 11.00000 0.02821 0.04442 = 0.03829 0.00936 0.01570 0.01149 AFIX 137 H3A 2 0.811019 -0.043526 0.153204 11.00000 -1.50000 H3B 2 0.944210 0.024226 0.159078 11.00000 -1.50000 H3C 2 0.821915 0.023324 0.088991 11.00000 -1.50000 AFIX 0 C4 1 0.356369 0.062393 0.241789 11.00000 0.02108 0.03010 = 0.01953 -0.00191 0.00113 -0.00026 AFIX 43 H4 2 0.336429 0.061251 0.191014 11.00000 -1.20000 AFIX 0 C5 1 0.256478 0.031786 0.281854 11.00000 0.02087 0.03058 = 0.02839 -0.00478 0.00395 -0.00428 AFIX 43 H5 2 0.166118 0.008338 0.258915 11.00000 -1.20000 AFIX 0 C6 1 0.288372 0.035347 0.355797 11.00000 0.02646 0.02360 = 0.02777 0.00211 0.01159 0.00157 AFIX 43 H6 2 0.219574 0.014586 0.383678 11.00000 -1.20000 AFIX 0 C7 1 0.420652 0.069194 0.389144 11.00000 0.02944 0.02501 = 0.01845 -0.00032 0.00481 0.00548 AFIX 43 H7 2 0.442970 0.071745 0.439838 11.00000 -1.20000 AFIX 0 C8 1 0.519180 0.099022 0.348149 11.00000 0.02108 0.02314 = 0.02100 -0.00293 -0.00020 0.00299 AFIX 43 H8 2 0.610454 0.122608 0.369709 11.00000 -1.20000 AFIX 0 C9 1 0.187446 -0.208397 0.369893 11.00000 0.01934 0.01665 = 0.01914 0.00044 0.00262 -0.00207 C10 1 0.247168 -0.229305 0.308311 11.00000 0.02300 0.02316 = 0.02168 -0.00032 0.00477 0.00134 AFIX 43 H10 2 0.339496 -0.257436 0.314130 11.00000 -1.20000 AFIX 0 C11 1 0.176494 -0.210445 0.239405 11.00000 0.03766 0.02592 = 0.01901 -0.00152 0.00628 -0.00086 AFIX 43 H11 2 0.221340 -0.224995 0.199464 11.00000 -1.20000 AFIX 0 C12 1 0.040599 -0.170414 0.228904 11.00000 0.03739 0.02639 = 0.01874 0.00251 -0.00428 0.00005 AFIX 43 H12 2 -0.008820 -0.158318 0.181935 11.00000 -1.20000 AFIX 0 C13 1 -0.021994 -0.148333 0.287921 11.00000 0.02256 0.02397 = 0.02841 0.00226 -0.00250 0.00243 AFIX 43 H13 2 -0.114455 -0.120315 0.281500 11.00000 -1.20000 AFIX 0 C14 1 0.050694 -0.167218 0.356899 11.00000 0.02071 0.02118 = 0.02154 -0.00011 0.00291 -0.00042 AFIX 43 H14 2 0.005680 -0.151540 0.396536 11.00000 -1.20000 AFIX 0 C15 1 0.200409 -0.201418 0.515932 11.00000 0.01383 0.02421 = 0.01777 -0.00085 0.00102 0.00030 C16 1 0.171401 -0.110688 0.520987 11.00000 0.01762 0.02426 = 0.02099 -0.00151 0.00078 0.00068 AFIX 43 H16 2 0.191441 -0.072708 0.483978 11.00000 -1.20000 AFIX 0 C17 1 0.114430 -0.074027 0.578039 11.00000 0.01784 0.02931 = 0.02892 -0.00938 -0.00027 0.00317 AFIX 43 H17 2 0.094506 -0.012585 0.578670 11.00000 -1.20000 AFIX 0 C18 1 0.086936 -0.127343 0.633794 11.00000 0.01884 0.04596 = 0.02363 -0.01184 0.00531 0.00037 AFIX 43 H18 2 0.047931 -0.102866 0.672667 11.00000 -1.20000 AFIX 0 C19 1 0.117178 -0.216813 0.631974 11.00000 0.02792 0.04197 = 0.02003 -0.00040 0.00696 -0.00327 AFIX 43 H19 2 0.100685 -0.253839 0.670246 11.00000 -1.20000 AFIX 0 C20 1 0.171863 -0.252594 0.573947 11.00000 0.02460 0.02725 = 0.02127 0.00031 0.00455 0.00067 AFIX 43 H20 2 0.190608 -0.314195 0.573637 11.00000 -1.20000 AFIX 0 C21 1 0.243643 -0.350772 0.444111 11.00000 0.01934 0.02112 = 0.01362 0.00151 0.00223 0.00070 C22 1 0.100987 -0.384121 0.439896 11.00000 0.02058 0.02576 = 0.01824 0.00057 0.00432 -0.00040 AFIX 43 H22 2 0.024002 -0.343927 0.442888 11.00000 -1.20000 AFIX 0 C23 1 0.068781 -0.473324 0.431553 11.00000 0.02659 0.03045 = 0.01937 0.00283 0.00395 -0.00840 AFIX 43 H23 2 -0.028799 -0.492923 0.428954 11.00000 -1.20000 AFIX 0 C24 1 0.178467 -0.534084 0.426984 11.00000 0.03922 0.01992 = 0.02616 0.00225 0.00322 -0.00607 AFIX 43 H24 2 0.156710 -0.595188 0.421502 11.00000 -1.20000 AFIX 0 C25 1 0.320212 -0.504252 0.430542 11.00000 0.03156 0.02128 = 0.02592 0.00088 0.00272 0.00447 AFIX 43 H25 2 0.396344 -0.545015 0.427411 11.00000 -1.20000 AFIX 0 C26 1 0.351145 -0.413952 0.438757 11.00000 0.02078 0.02264 = 0.01986 0.00133 0.00253 0.00115 AFIX 43 H26 2 0.448835 -0.394827 0.440776 11.00000 -1.20000 AFIX 0 C27 1 0.444793 -0.217681 0.462438 11.00000 0.01847 0.01794 = 0.01895 -0.00406 0.00422 0.00187 C28 1 0.541993 -0.255808 0.519143 11.00000 0.02246 0.02202 = 0.01968 -0.00168 0.00296 0.00142 AFIX 43 H28 2 0.505335 -0.297213 0.549293 11.00000 -1.20000 AFIX 0 C29 1 0.689749 -0.235163 0.532725 11.00000 0.02098 0.02958 = 0.02343 -0.00601 -0.00139 0.00576 AFIX 43 H29 2 0.751477 -0.262944 0.571272 11.00000 -1.20000 AFIX 0 C30 1 0.747567 -0.174307 0.490383 11.00000 0.01724 0.03463 = 0.03016 -0.01176 0.00470 -0.00236 AFIX 43 H30 2 0.848386 -0.160431 0.499369 11.00000 -1.20000 AFIX 0 C31 1 0.655150 -0.134276 0.434784 11.00000 0.02428 0.02659 = 0.02910 -0.00338 0.00902 -0.00577 AFIX 43 H31 2 0.692365 -0.091930 0.405597 11.00000 -1.20000 AFIX 0 C32 1 0.507406 -0.155980 0.421500 11.00000 0.02139 0.02059 = 0.02291 -0.00043 0.00378 0.00054 AFIX 43 H32 2 0.446503 -0.127649 0.382961 11.00000 -1.20000 AFIX 0 B1 3 0.270388 -0.243208 0.448696 11.00000 0.01592 0.01975 = 0.01682 0.00061 0.00335 0.00072 N1 4 0.482695 0.093850 0.276881 11.00000 0.01764 0.02093 = 0.02011 0.00149 0.00572 0.00049 N2 4 0.756274 0.081210 0.173684 11.00000 0.02128 0.03358 = 0.02768 0.00800 0.00882 0.00385 O1 5 0.583158 0.124472 0.236351 11.00000 0.02191 0.02488 = 0.02747 0.00456 0.01069 -0.00035 O2 5 0.643706 -0.022326 0.233948 11.00000 0.02968 0.02805 = 0.03751 0.01040 0.01445 0.00717 HKLF 4 REM 2007src0719 in P2(1)/n REM R1 = 0.0406 for 5026 Fo > 4sig(Fo) and 0.0522 for all 6042 data REM 336 parameters refined using 0 restraints END WGHT 0.0360 1.0523 REM Highest difference peak 0.243, deepest hole -0.205, 1-sigma level 0.039 Q1 1 0.2399 -0.2194 0.4837 11.00000 0.05 0.24 Q2 1 0.3650 -0.2349 0.4508 11.00000 0.05 0.24 Q3 1 0.2341 -0.2212 0.4100 11.00000 0.05 0.21 Q4 1 0.2498 -0.2995 0.4409 11.00000 0.05 0.21 Q5 1 0.5864 -0.1521 0.4267 11.00000 0.05 0.20 Q6 1 0.0186 -0.1649 0.3221 11.00000 0.05 0.19 Q7 1 0.1257 -0.1850 0.3547 11.00000 0.05 0.19 Q8 1 0.2173 -0.2036 0.2759 11.00000 0.05 0.17 Q9 1 0.2139 -0.2105 0.3399 11.00000 0.05 0.16 Q10 1 0.3280 -0.4582 0.4184 11.00000 0.05 0.16 Q11 1 0.0897 -0.4253 0.4188 11.00000 0.05 0.16 Q12 1 0.8608 0.1789 0.1275 11.00000 0.05 0.16 Q13 1 0.1751 -0.0923 0.5586 11.00000 0.05 0.16 Q14 1 0.2086 -0.2223 0.5470 11.00000 0.05 0.16 Q15 1 0.1239 -0.1009 0.5469 11.00000 0.05 0.15 Q16 1 0.4568 0.0981 0.3685 11.00000 0.05 0.15 Q17 1 0.0404 -0.1434 0.2625 11.00000 0.05 0.15 Q18 1 0.2055 -0.1600 0.5275 11.00000 0.05 0.15 Q19 1 0.1349 -0.5003 0.4441 11.00000 0.05 0.15 Q20 1 0.1820 -0.3694 0.4537 11.00000 0.05 0.15