TITL 2007src0657 in P2(1)/c CELL 0.71073 10.6315 12.0869 15.6257 90.000 101.585 90.000 ZERR 4.00 0.0002 0.0002 0.0003 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O P CL UNIT 44 88 12 8 12 16 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 20 SIZE 0.15 0.15 0.60 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.026900 1.594600 FVAR 0.48294 C1 1 0.108039 1.006806 -0.149301 11.00000 0.01676 0.01614 = 0.01706 0.00293 0.00273 0.00215 AFIX 23 H1A 2 0.040826 1.026646 -0.116394 11.00000 -1.20000 H1B 2 0.100230 1.058074 -0.199505 11.00000 -1.20000 AFIX 0 C2 1 0.240750 1.022157 -0.089613 11.00000 0.01296 0.01563 = 0.01719 0.00350 0.00181 0.00156 C3 1 0.246371 0.977772 0.003452 11.00000 0.01710 0.01407 = 0.01789 0.00066 0.00249 0.00014 AFIX 23 H3A 2 0.319587 1.012921 0.043345 11.00000 -1.20000 H3B 2 0.166876 0.999835 0.022846 11.00000 -1.20000 AFIX 0 C4 1 0.346925 0.968495 -0.129465 11.00000 0.01413 0.02003 = 0.01772 0.00518 0.00391 0.00252 AFIX 23 H4A 2 0.430597 0.983223 -0.090209 11.00000 -1.20000 H4B 2 0.333616 0.887396 -0.131012 11.00000 -1.20000 AFIX 0 C5 1 0.354917 1.007224 -0.221467 11.00000 0.02172 0.03210 = 0.02300 0.01067 0.00865 0.00482 AFIX 23 H5A 2 0.359590 1.089014 -0.222148 11.00000 -1.20000 H5B 2 0.275855 0.984590 -0.262776 11.00000 -1.20000 AFIX 0 C6 1 0.471877 0.959365 -0.252102 11.00000 0.01901 0.04324 = 0.02183 0.00502 0.00870 0.00058 AFIX 23 H6A 2 0.478012 0.994187 -0.308464 11.00000 -1.20000 H6B 2 0.550232 0.979538 -0.209099 11.00000 -1.20000 AFIX 0 C7 1 0.468913 0.834684 -0.263655 11.00000 0.02695 0.04720 = 0.04108 -0.01136 0.01368 0.00135 AFIX 137 H7A 2 0.468616 0.799058 -0.207357 11.00000 -1.50000 H7B 2 0.544917 0.810925 -0.285354 11.00000 -1.50000 H7C 2 0.391292 0.813542 -0.305715 11.00000 -1.50000 AFIX 0 C8 1 0.255587 1.150200 -0.079338 11.00000 0.01927 0.01513 = 0.02208 0.00360 0.00110 0.00133 AFIX 23 H8A 2 0.229659 1.183965 -0.137957 11.00000 -1.20000 H8B 2 0.194350 1.176333 -0.043665 11.00000 -1.20000 AFIX 0 C9 1 0.389151 1.194152 -0.037926 11.00000 0.02224 0.01780 = 0.03975 0.00602 -0.00131 -0.00306 AFIX 23 H9A 2 0.450300 1.173968 -0.075497 11.00000 -1.20000 H9B 2 0.418420 1.158308 0.019597 11.00000 -1.20000 AFIX 0 C10 1 0.390612 1.320140 -0.025648 11.00000 0.03728 0.01973 = 0.03693 0.00571 -0.00374 -0.00532 AFIX 23 H10A 2 0.480812 1.345983 -0.013549 11.00000 -1.20000 H10B 2 0.346485 1.354989 -0.080896 11.00000 -1.20000 AFIX 0 C11 1 0.326770 1.358680 0.047631 11.00000 0.06843 0.02855 = 0.03036 -0.00256 -0.00880 -0.00106 AFIX 137 H11A 2 0.238113 1.331602 0.037216 11.00000 -1.50000 H11B 2 0.326808 1.439719 0.049609 11.00000 -1.50000 H11C 2 0.374142 1.329617 0.103410 11.00000 -1.50000 AFIX 0 N1 3 0.012813 0.832350 -0.039236 11.00000 0.01429 0.01716 = 0.01130 -0.00067 0.00295 0.00282 N2 3 0.177556 0.658261 -0.008505 11.00000 0.02238 0.01484 = 0.01324 -0.00083 0.00139 0.00316 N3 3 0.029511 0.690099 -0.171470 11.00000 0.02313 0.01842 = 0.01265 -0.00249 0.00128 0.00388 O1 4 0.085724 0.893212 -0.182221 11.00000 0.01729 0.01969 = 0.01252 -0.00017 0.00358 0.00002 O2 4 0.260325 0.857134 0.011011 11.00000 0.01379 0.01547 = 0.01674 0.00474 0.00178 0.00227 P1 5 -0.000582 0.811294 -0.141450 11.00000 0.01308 0.01751 = 0.01094 -0.00038 0.00137 0.00183 P2 5 0.142284 0.780567 0.015839 11.00000 0.01445 0.01463 = 0.00948 0.00051 0.00246 0.00202 P3 5 0.128348 0.616738 -0.105515 11.00000 0.01997 0.01440 = 0.01275 -0.00103 0.00492 0.00153 CL1 6 -0.181185 0.848423 -0.197585 11.00000 0.01395 0.03178 = 0.01881 0.00028 -0.00152 0.00337 CL2 6 0.126222 0.780537 0.140604 11.00000 0.02321 0.02145 = 0.00990 0.00077 0.00442 0.00248 CL3 6 0.282860 0.587597 -0.158130 11.00000 0.02552 0.02630 = 0.02267 0.00037 0.01190 0.00543 CL4 6 0.053337 0.465937 -0.104648 11.00000 0.03541 0.01811 = 0.02205 -0.00144 0.00700 -0.00642 HKLF 4 REM 2007src0657 in P2(1)/c REM R1 = 0.0284 for 3904 Fo > 4sig(Fo) and 0.0360 for all 4512 data REM 210 parameters refined using 0 restraints END WGHT 0.0271 1.5848 REM Highest difference peak 0.361, deepest hole -0.420, 1-sigma level 0.066 Q1 1 0.1807 1.0006 -0.1112 11.00000 0.05 0.36 Q2 1 0.2416 0.9994 -0.0479 11.00000 0.05 0.35 Q3 1 0.3533 0.9797 -0.1781 11.00000 0.05 0.34 Q4 1 0.0035 0.8192 -0.0852 11.00000 0.05 0.32 Q5 1 0.2897 0.9984 -0.1082 11.00000 0.05 0.30 Q6 1 -0.0258 0.4786 -0.1060 11.00000 0.05 0.30 Q7 1 0.2381 1.0734 -0.0800 11.00000 0.05 0.29 Q8 1 0.4180 0.9763 -0.2247 11.00000 0.05 0.28 Q9 1 0.2165 0.5976 -0.1233 11.00000 0.05 0.27 Q10 1 0.1339 0.7774 0.0818 11.00000 0.05 0.27 Q11 1 -0.0322 0.8242 -0.0249 11.00000 0.05 0.26 Q12 1 0.3249 1.1682 -0.0535 11.00000 0.05 0.25 Q13 1 0.3846 1.2502 -0.0302 11.00000 0.05 0.25 Q14 1 0.2183 0.5614 -0.1729 11.00000 0.05 0.25 Q15 1 -0.0126 0.7208 -0.1528 11.00000 0.05 0.24 Q16 1 0.0418 0.8589 -0.0303 11.00000 0.05 0.24 Q17 1 0.0352 0.5624 -0.0639 11.00000 0.05 0.24 Q18 1 0.0835 1.0088 -0.2220 11.00000 0.05 0.23 Q19 1 0.0169 0.8922 -0.1823 11.00000 0.05 0.22 Q20 1 0.4846 1.3746 0.0071 11.00000 0.05 0.22