TITL 2007src0546 in P2(1)/c CELL 0.71073 18.0459 16.9680 9.5823 90.000 97.198 90.000 ZERR 8.00 0.0005 0.0005 0.0001 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N F P UNIT 104 128 8 48 8 MERG 2 FMAP 2 PLAN 10 OMIT -3 55 ACTA TEMP -153 SIZE 0.2 0.12 0.04 L.S. 4 WGHT 0.082300 1.853800 FVAR 0.38371 0.77394 MOLE 1 PART 1 F7 4 0.313277 0.826736 0.099381 21.00000 0.07369 0.03433 = 0.03825 0.00123 0.02870 -0.00890 F9 4 0.420847 0.886016 0.069049 21.00000 0.03021 0.05733 = 0.04664 -0.01245 -0.01030 0.00516 F10 4 0.359641 0.970216 -0.084436 21.00000 0.09144 0.02726 = 0.03186 0.00362 0.02319 -0.00061 F12 4 0.251726 0.911761 -0.055555 21.00000 0.02760 0.06751 = 0.05313 -0.03298 -0.00949 0.01813 PART 2 F7' 4 0.260434 0.854293 0.063342 -21.00000 0.10383 0.07021 = 0.06291 -0.04994 0.06266 -0.06546 F9' 4 0.386961 0.863275 0.133119 -21.00000 0.22567 0.12807 = 0.04868 -0.04390 -0.07242 0.15116 F10' 4 0.394104 0.951090 -0.019523 -21.00000 0.16883 0.22558 = 0.29372 -0.19010 0.20964 -0.15939 F12' 4 0.281960 0.949492 -0.095262 -21.00000 0.19940 0.09481 = 0.02286 -0.00507 -0.00839 0.08370 PART 0 F8 4 0.345638 0.838540 -0.114037 11.00000 0.04197 0.03372 = 0.03477 -0.00830 0.00352 0.01076 F11 4 0.323325 0.961241 0.134185 11.00000 0.04900 0.03662 = 0.02138 -0.00739 0.00501 -0.00578 P2 5 0.335110 0.899524 0.011068 11.00000 0.02915 0.02630 = 0.02107 -0.00023 0.00047 0.00067 MOLE 2 C14 1 0.279606 0.318661 -0.267698 11.00000 0.02772 0.03081 = 0.03041 0.01092 -0.00197 0.00366 AFIX 23 H14A 2 0.245871 0.282681 -0.224261 11.00000 -1.20000 H14B 2 0.309804 0.348825 -0.192471 11.00000 -1.20000 AFIX 0 C15 1 0.329532 0.272950 -0.355439 11.00000 0.03049 0.02587 = 0.04444 0.00148 -0.00021 0.00465 AFIX 23 H15A 2 0.305657 0.222924 -0.390006 11.00000 -1.20000 H15B 2 0.378431 0.261143 -0.300431 11.00000 -1.20000 AFIX 0 C16 1 0.338537 0.328812 -0.477373 11.00000 0.02573 0.03369 = 0.02889 -0.00476 0.00142 0.00424 AFIX 23 H16A 2 0.377209 0.369095 -0.449144 11.00000 -1.20000 H16B 2 0.352364 0.299476 -0.559598 11.00000 -1.20000 AFIX 0 C17 1 0.262091 0.366442 -0.510558 11.00000 0.02804 0.03301 = 0.02081 -0.00296 0.00126 0.00451 AFIX 23 H17A 2 0.265640 0.419062 -0.553858 11.00000 -1.20000 H17B 2 0.228173 0.332825 -0.574368 11.00000 -1.20000 AFIX 0 C18 1 0.185087 0.419547 -0.336477 11.00000 0.02184 0.02555 = 0.02063 0.00316 0.00205 -0.00483 AFIX 43 H18 2 0.173621 0.417720 -0.242437 11.00000 -1.20000 AFIX 0 C19 1 0.144325 0.473932 -0.429937 11.00000 0.02294 0.02324 = 0.02082 0.00316 0.00246 -0.00150 AFIX 43 H19 2 0.151404 0.475147 -0.526498 11.00000 -1.20000 AFIX 0 C20 1 0.095504 0.523770 -0.380011 11.00000 0.02067 0.02417 = 0.02157 0.00161 0.00108 -0.00300 AFIX 43 H20 2 0.088833 0.518948 -0.283602 11.00000 -1.20000 AFIX 0 C21 1 0.052126 0.584436 -0.461845 11.00000 0.01972 0.02145 = 0.02267 -0.00044 0.00283 -0.00290 C22 1 0.055970 0.595390 -0.605564 11.00000 0.02469 0.02734 = 0.02414 0.00446 0.00661 0.00350 AFIX 43 H22 2 0.088144 0.563167 -0.652374 11.00000 -1.20000 AFIX 0 C23 1 0.013187 0.652884 -0.679967 11.00000 0.03012 0.03140 = 0.02675 0.00942 0.00684 0.00103 AFIX 43 H23 2 0.015808 0.659796 -0.777609 11.00000 -1.20000 AFIX 0 C24 1 -0.033827 0.700704 -0.611249 11.00000 0.02563 0.02033 = 0.03747 0.00563 0.00347 0.00100 AFIX 43 H24 2 -0.062497 0.740773 -0.661889 11.00000 -1.20000 AFIX 0 C25 1 -0.038713 0.689845 -0.469825 11.00000 0.02381 0.02194 = 0.03432 -0.00503 0.00404 -0.00044 AFIX 43 H25 2 -0.071224 0.722098 -0.423856 11.00000 -1.20000 AFIX 0 C26 1 0.003713 0.631928 -0.394288 11.00000 0.02097 0.02381 = 0.02580 -0.00450 0.00243 -0.00229 AFIX 43 H26 2 -0.000061 0.624520 -0.297162 11.00000 -1.20000 AFIX 0 N2 3 0.236428 0.372510 -0.369573 11.00000 0.02164 0.02290 = 0.01904 0.00197 -0.00108 -0.00048 PART 3 F1 4 0.063966 0.402183 0.059060 11.00000 0.03648 0.08373 = 0.07859 0.02678 -0.00707 -0.00469 F3 4 0.160967 0.341685 -0.026914 11.00000 0.13765 0.03652 = 0.04850 -0.01054 0.04139 -0.01493 F4 4 0.240900 0.409481 0.121245 11.00000 0.03627 0.05339 = 0.14164 0.01759 0.02004 -0.00783 F6 4 0.151523 0.472089 0.205403 11.00000 0.13959 0.04408 = 0.03122 -0.01213 0.01348 0.00411 F2 4 0.151642 0.339377 0.204000 11.00000 0.04929 0.04444 = 0.03141 0.01239 -0.00843 -0.02054 F5 4 0.152715 0.475806 -0.027436 11.00000 0.08197 0.03440 = 0.02731 0.00376 0.00921 -0.01526 P1 5 0.151632 0.407510 0.088199 11.00000 0.03205 0.02842 = 0.02080 -0.00121 0.00618 -0.00689 MOLE 3 C1 1 0.207981 0.658483 0.117770 11.00000 0.02906 0.02624 = 0.01950 -0.00032 0.00848 0.00532 AFIX 23 H1A 2 0.231714 0.706251 0.162777 11.00000 -1.20000 H1B 2 0.193908 0.622561 0.191499 11.00000 -1.20000 AFIX 0 C2 1 0.140512 0.679528 0.012007 11.00000 0.02612 0.03124 = 0.02812 0.00361 0.00682 0.00586 AFIX 23 H2A 2 0.112052 0.723928 0.046094 11.00000 -1.20000 H2B 2 0.106820 0.633740 -0.007665 11.00000 -1.20000 AFIX 0 C3 1 0.176592 0.702931 -0.118028 11.00000 0.02935 0.03090 = 0.02278 0.00380 0.00326 0.00318 AFIX 23 H3A 2 0.140437 0.698362 -0.204311 11.00000 -1.20000 H3B 2 0.195508 0.757715 -0.109815 11.00000 -1.20000 AFIX 0 C4 1 0.240733 0.644451 -0.120654 11.00000 0.02797 0.03229 = 0.01669 0.00301 0.00325 0.00525 AFIX 23 H4A 2 0.225319 0.599131 -0.182638 11.00000 -1.20000 H4B 2 0.284621 0.670101 -0.153740 11.00000 -1.20000 AFIX 0 C5 1 0.306416 0.566194 0.073134 11.00000 0.01979 0.02134 = 0.01896 -0.00136 0.00153 -0.00275 AFIX 43 H5 2 0.311708 0.553987 0.170632 11.00000 -1.20000 AFIX 0 C6 1 0.353160 0.524539 -0.012345 11.00000 0.01995 0.02548 = 0.01823 -0.00173 0.00450 -0.00128 AFIX 43 H6 2 0.352541 0.537003 -0.109138 11.00000 -1.20000 AFIX 0 C7 1 0.397968 0.467310 0.047935 11.00000 0.02107 0.02278 = 0.02171 -0.00090 0.00306 -0.00182 AFIX 43 H7 2 0.397400 0.459564 0.145983 11.00000 -1.20000 AFIX 0 C8 1 0.447345 0.415799 -0.020453 11.00000 0.01724 0.02246 = 0.02406 -0.00064 0.00294 -0.00254 C9 1 0.486831 0.356877 0.059708 11.00000 0.02703 0.02516 = 0.02881 0.00528 0.00637 -0.00064 AFIX 43 H9 2 0.481722 0.351796 0.156772 11.00000 -1.20000 AFIX 0 C10 1 0.533547 0.305671 -0.001925 11.00000 0.02705 0.02422 = 0.04035 0.00487 0.00609 0.00496 AFIX 43 H10 2 0.559323 0.265137 0.052714 11.00000 -1.20000 AFIX 0 C11 1 0.542505 0.313646 -0.142194 11.00000 0.02497 0.02512 = 0.03539 -0.00646 0.00649 0.00152 AFIX 43 H11 2 0.574426 0.278604 -0.183871 11.00000 -1.20000 AFIX 0 C12 1 0.504719 0.373150 -0.222956 11.00000 0.02166 0.03194 = 0.02532 -0.00539 0.00209 -0.00073 AFIX 43 H12 2 0.511497 0.378930 -0.319152 11.00000 -1.20000 AFIX 0 C13 1 0.457459 0.423669 -0.163171 11.00000 0.01983 0.02574 = 0.02210 -0.00152 -0.00043 0.00021 AFIX 43 H13 2 0.431687 0.463882 -0.218646 11.00000 -1.20000 AFIX 0 N1 3 0.257779 0.618897 0.028152 11.00000 0.01943 0.02268 = 0.01493 -0.00058 0.00462 -0.00070 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 2007src0546 in P2(1)/c REM R1 = 0.0552 for 4815 Fo > 4sig(Fo) and 0.0825 for all 6664 data REM 416 parameters refined using 0 restraints END WGHT 0.0807 2.1119 REM Highest difference peak 0.783, deepest hole -0.775, 1-sigma level 0.104 Q1 1 0.1117 0.3661 -0.0393 11.00000 0.05 0.78 Q2 1 0.0725 0.4428 0.1311 11.00000 0.05 0.60 Q3 1 0.2010 0.4635 0.1844 11.00000 0.05 0.59 Q4 1 0.2181 0.3937 0.0184 11.00000 0.05 0.51 Q5 1 0.2049 0.3755 0.0026 11.00000 0.05 0.50 Q6 1 0.1281 0.4874 0.1682 11.00000 0.05 0.39 Q7 1 0.5454 0.9190 0.1238 11.00000 0.05 0.33 Q8 1 0.2507 0.3367 -0.7377 11.00000 0.05 0.32 Q9 1 0.1897 0.3209 -0.5756 11.00000 0.05 0.31 Q10 1 0.2889 0.6678 0.1684 11.00000 0.05 0.31