TITL 2007src1050 in Pc New: P21/c CELL 0.71073 7.7257 21.1223 11.5315 90.000 96.654 90.000 ZERR 4 0.0002 0.0007 0.0002 0.000 0.002 0.000 LATT 1 SYMM - X , 0.50000 + Y , 0.50000 - Z SFAC C H N O S UNIT 80 116 4 8 4 SIZE 0.26x0.06x0.02 L.S. 6 FMAP 2 PLAN 20 ACTA BOND $H OMIT -3 55 SHEL 7 0.77 OMIT -2 1 4 OMIT -3 3 5 OMIT -3 2 6 WGHT 0.058100 4.344700 FVAR 0.65127 S1 5 0.342072 0.309559 0.373402 11.00000 0.02243 0.03703 = 0.02355 0.00073 -0.00101 -0.00329 O1 4 0.276104 0.331305 0.477380 11.00000 0.02607 0.03868 = 0.02953 -0.00239 0.00199 -0.00383 O2 4 0.266230 0.331210 0.260548 11.00000 0.02900 0.04511 = 0.02655 0.00374 -0.00624 -0.00196 N1 3 0.546813 0.328659 0.384372 11.00000 0.02383 0.04407 = 0.02287 0.00349 -0.00114 -0.00583 C1 1 0.657205 0.324346 0.499733 11.00000 0.02246 0.03776 = 0.02225 0.00534 -0.00156 -0.00442 AFIX 13 H1 2 0.600047 0.295679 0.550236 11.00000 -1.20000 AFIX 0 C2 1 0.826084 0.292006 0.468202 11.00000 0.02178 0.05090 = 0.03046 0.00374 -0.00066 -0.00342 AFIX 13 H2 2 0.927643 0.308612 0.517676 11.00000 -1.20000 AFIX 0 C3 1 0.834929 0.310838 0.340672 11.00000 0.02827 0.05749 = 0.03180 0.00327 0.00613 -0.00466 AFIX 23 H3A 2 0.886927 0.352407 0.335725 11.00000 -1.20000 H3B 2 0.902625 0.280388 0.301933 11.00000 -1.20000 AFIX 0 C4 1 0.645256 0.311153 0.286112 11.00000 0.02949 0.05112 = 0.02602 0.00258 0.00234 -0.00425 AFIX 23 H4A 2 0.627158 0.341997 0.223561 11.00000 -1.20000 H4B 2 0.610489 0.269715 0.255495 11.00000 -1.20000 AFIX 0 C5 1 0.815336 0.221719 0.481930 11.00000 0.02653 0.04474 = 0.03175 -0.00330 -0.00033 -0.00230 AFIX 43 H5 2 0.722874 0.201119 0.438770 11.00000 -1.20000 AFIX 0 C6 1 0.924791 0.186647 0.549438 11.00000 0.03319 0.04612 = 0.02788 -0.00238 0.00094 -0.00078 AFIX 43 H6 2 1.018196 0.206864 0.592319 11.00000 -1.20000 AFIX 0 C7 1 0.910390 0.116548 0.562500 11.00000 0.04481 0.05070 = 0.03686 -0.00184 0.00467 0.00473 AFIX 137 H7A 2 0.801929 0.102264 0.521882 11.00000 -1.50000 H7B 2 0.914731 0.106026 0.643774 11.00000 -1.50000 H7C 2 1.005256 0.096303 0.530238 11.00000 -1.50000 AFIX 0 C8 1 0.675760 0.389337 0.558601 11.00000 0.02537 0.03925 = 0.02654 0.00402 -0.00270 -0.00548 AFIX 13 H8 2 0.557606 0.403776 0.567892 11.00000 -1.20000 AFIX 0 C9 1 0.758143 0.440530 0.488992 11.00000 0.03132 0.04600 = 0.03221 0.01165 -0.00724 -0.01057 AFIX 23 H9A 2 0.876531 0.428355 0.478900 11.00000 -1.20000 H9B 2 0.692906 0.444142 0.412183 11.00000 -1.20000 AFIX 0 C10 1 0.760248 0.504248 0.550226 11.00000 0.03815 0.04069 = 0.04930 0.00918 -0.01095 -0.00913 AFIX 23 H10A 2 0.641514 0.517995 0.555111 11.00000 -1.20000 H10B 2 0.815980 0.535391 0.505095 11.00000 -1.20000 AFIX 0 C11 1 0.857947 0.500132 0.672785 11.00000 0.04253 0.04112 = 0.04876 -0.00138 -0.00983 -0.01085 AFIX 23 H11A 2 0.979815 0.490948 0.667550 11.00000 -1.20000 H11B 2 0.851190 0.540555 0.711923 11.00000 -1.20000 AFIX 0 C12 1 0.780824 0.448609 0.743740 11.00000 0.04893 0.05920 = 0.03481 -0.00581 -0.00691 -0.01627 AFIX 23 H12A 2 0.850562 0.444713 0.818948 11.00000 -1.20000 H12B 2 0.663818 0.460710 0.757504 11.00000 -1.20000 AFIX 0 C13 1 0.774369 0.384843 0.681708 11.00000 0.03923 0.04521 = 0.02675 0.00557 -0.00652 -0.00894 AFIX 23 H13A 2 0.717306 0.354122 0.726950 11.00000 -1.20000 H13B 2 0.892219 0.370208 0.676474 11.00000 -1.20000 AFIX 0 C14 1 0.329128 0.226117 0.371532 11.00000 0.02196 0.03726 = 0.02554 -0.00008 0.00103 -0.00371 C15 1 0.351569 0.192879 0.476356 11.00000 0.02748 0.04257 = 0.02355 -0.00109 0.00057 -0.00557 AFIX 43 H15 2 0.369081 0.214504 0.546994 11.00000 -1.20000 AFIX 0 C16 1 0.347627 0.127413 0.474677 11.00000 0.03179 0.03958 = 0.03318 0.00415 0.00036 -0.00534 AFIX 43 H16 2 0.362815 0.105343 0.544905 11.00000 -1.20000 AFIX 0 C17 1 0.321338 0.093670 0.369836 11.00000 0.02662 0.03902 = 0.03828 -0.00159 -0.00085 -0.00483 C18 1 0.299821 0.128024 0.266509 11.00000 0.03522 0.04388 = 0.03059 -0.00609 0.00021 -0.00590 AFIX 43 H18 2 0.282154 0.106421 0.195855 11.00000 -1.20000 AFIX 0 C19 1 0.303921 0.193277 0.265762 11.00000 0.03046 0.04523 = 0.02231 -0.00052 -0.00236 -0.00646 AFIX 43 H19 2 0.290019 0.215255 0.195415 11.00000 -1.20000 AFIX 0 C20 1 0.309763 0.022825 0.368653 11.00000 0.05280 0.04046 = 0.05037 -0.00396 -0.00379 -0.00704 AFIX 3 H20A 2 0.191933 0.008755 0.344813 11.00000 -1.20000 H20B 2 0.342683 0.008795 0.452403 11.00000 -1.20000 H20C 2 0.391853 0.004515 0.321593 11.00000 -1.20000 HKLF 4 1 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 REM 2007src1050 in Pc New: P21/c REM R1 = 0.0678 for 3244 Fo > 4sig(Fo) and 0.0950 for all 4239 data REM 218 parameters refined using 0 restraints END WGHT 0.0180 3.4183 REM Highest difference peak 0.680, deepest hole -0.369, 1-sigma level 0.062 Q1 1 0.9622 0.2185 0.3228 11.00000 0.05 0.68 Q2 1 0.3401 0.2632 0.3756 11.00000 0.05 0.37 Q3 1 0.4189 0.0076 0.4013 11.00000 0.05 0.30 Q4 1 0.3042 0.0077 0.2889 11.00000 0.05 0.29 Q5 1 0.6798 0.3602 0.5181 11.00000 0.05 0.28 Q6 1 0.7892 0.3600 0.3198 11.00000 0.05 0.26 Q7 1 0.4669 0.3363 0.3859 11.00000 0.05 0.25 Q8 1 0.5898 0.3289 0.4382 11.00000 0.05 0.23 Q9 1 0.8476 0.4985 0.4583 11.00000 0.05 0.22 Q10 1 0.7054 0.4104 0.5223 11.00000 0.05 0.22 Q11 1 0.3477 0.2107 0.3214 11.00000 0.05 0.22 Q12 1 0.3378 0.1170 0.4148 11.00000 0.05 0.21 Q13 1 0.8013 0.2576 0.4413 11.00000 0.05 0.21 Q14 1 0.2053 0.3676 0.3069 11.00000 0.05 0.21 Q15 1 0.6158 0.2532 0.6377 11.00000 0.05 0.20 Q16 1 0.2296 0.1905 0.6086 11.00000 0.05 0.20 Q17 1 0.2666 0.1603 0.2619 11.00000 0.05 0.19 Q18 1 0.7527 0.4699 0.5403 11.00000 0.05 0.19 Q19 1 0.3320 0.2288 0.5911 11.00000 0.05 0.19 Q20 1 0.6138 0.3502 0.2514 11.00000 0.05 0.19