TITL 2009src0267 in P2(1)/n CELL 0.71073 12.2480 9.1264 25.8185 90.000 96.561 90.000 ZERR 4.00 0.0003 0.0003 0.0007 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H O F P BR B UNIT 100 180 8 14.08 4 0.48 7.52 MERG 2 OMIT -3.00 50.00 SHEL 7 0.84 FMAP 2 PLAN 10 SIZE 0.01 0.07 0.21 ACTA BOND $H L.S. 1 TEMP -153.00 WGHT 0.000000 7.531100 FVAR 0.37126 MOLE 1 C3 1 0.792195 0.065267 0.568973 11.00000 0.03069 0.04739 = 0.02502 0.00548 -0.00409 0.00660 C4 1 0.827089 -0.077694 0.543142 11.00000 0.03355 0.05982 = 0.02141 0.00739 0.00171 0.00883 C6 1 0.880926 0.181874 0.574787 11.00000 0.05400 0.05700 = 0.03380 0.00081 0.00051 -0.01312 AFIX 137 H6A 2 0.914689 0.189569 0.542263 11.00000 -1.50000 H6B 2 0.937114 0.155111 0.603328 11.00000 -1.50000 H6C 2 0.848326 0.276310 0.582527 11.00000 -1.50000 AFIX 0 C7 1 0.743442 0.045170 0.620389 11.00000 0.04054 0.06090 = 0.02700 -0.00005 0.00328 0.01057 AFIX 137 H7A 2 0.720774 0.140597 0.632900 11.00000 -1.50000 H7B 2 0.798804 0.001852 0.646315 11.00000 -1.50000 H7C 2 0.679473 -0.019831 0.614936 11.00000 -1.50000 AFIX 0 C8 1 0.752348 -0.207701 0.552439 11.00000 0.06062 0.05087 = 0.04121 0.01100 0.01165 0.00034 AFIX 137 H8A 2 0.675295 -0.178394 0.544423 11.00000 -1.50000 H8B 2 0.765822 -0.238315 0.588993 11.00000 -1.50000 H8C 2 0.768183 -0.289439 0.529840 11.00000 -1.50000 AFIX 0 C9 1 0.945668 -0.120473 0.556079 11.00000 0.05121 0.07935 = 0.02980 0.01073 0.00303 0.02664 AFIX 137 H9A 2 0.959146 -0.213622 0.539026 11.00000 -1.50000 H9B 2 0.962316 -0.131365 0.593919 11.00000 -1.50000 H9C 2 0.992800 -0.044302 0.543720 11.00000 -1.50000 AFIX 0 C10 1 0.664067 0.119743 0.431183 11.00000 0.02808 0.02858 = 0.02485 0.00024 -0.00005 -0.00733 C11 1 0.691871 0.079991 0.381867 11.00000 0.02382 0.02588 = 0.02790 -0.00020 0.00233 -0.00208 AFIX 43 H11 2 0.753137 0.017578 0.379401 11.00000 -1.20000 AFIX 0 C12 1 0.631085 0.130546 0.336370 11.00000 0.01941 0.02058 = 0.01832 -0.00069 0.00287 -0.00276 C13 1 0.541512 0.221795 0.340217 11.00000 0.02649 0.02446 = 0.02519 0.00349 -0.00026 -0.00267 AFIX 43 H13 2 0.499402 0.256518 0.309485 11.00000 -1.20000 AFIX 0 C14 1 0.513479 0.262177 0.388490 11.00000 0.02359 0.03367 = 0.03799 -0.00113 0.00736 0.00278 AFIX 43 H14 2 0.452041 0.324361 0.390850 11.00000 -1.20000 AFIX 0 C15 1 0.574294 0.212619 0.433306 11.00000 0.03322 0.03945 = 0.02391 -0.00369 0.00728 -0.00099 AFIX 43 H15 2 0.554649 0.242329 0.466269 11.00000 -1.20000 AFIX 0 C16 1 0.659338 0.084736 0.283351 11.00000 0.01966 0.02058 = 0.02674 0.00217 0.00233 -0.00015 AFIX 23 H16A 2 0.739107 0.064044 0.285791 11.00000 -1.20000 H16B 2 0.643695 0.167408 0.258798 11.00000 -1.20000 AFIX 0 C18 1 0.634391 -0.124344 0.196652 11.00000 0.02144 0.02901 = 0.02780 -0.00467 0.00099 0.00054 AFIX 23 H18A 2 0.715276 -0.135051 0.202738 11.00000 -1.20000 H18B 2 0.603457 -0.221269 0.185813 11.00000 -1.20000 AFIX 0 C19 1 0.606423 -0.015956 0.151594 11.00000 0.02729 0.02967 = 0.02708 0.00481 0.00146 0.00104 AFIX 23 H19A 2 0.525616 -0.006427 0.144270 11.00000 -1.20000 H19B 2 0.636859 0.081668 0.161830 11.00000 -1.20000 AFIX 0 C20 1 0.653413 -0.067432 0.102591 11.00000 0.03372 0.03840 = 0.02567 -0.00338 0.00589 -0.00743 AFIX 23 H20A 2 0.734557 -0.071230 0.109451 11.00000 -1.20000 H20B 2 0.626687 -0.167768 0.093810 11.00000 -1.20000 AFIX 0 C21 1 0.620910 0.033115 0.056504 11.00000 0.04832 0.06067 = 0.03000 0.00368 0.00056 -0.00118 AFIX 137 H21A 2 0.540885 0.031410 0.047920 11.00000 -1.50000 H21B 2 0.655986 -0.000497 0.026369 11.00000 -1.50000 H21C 2 0.644892 0.133289 0.065494 11.00000 -1.50000 AFIX 0 C22 1 0.439874 -0.035584 0.246618 11.00000 0.02153 0.02457 = 0.02965 -0.00031 0.00203 0.00215 AFIX 23 H22A 2 0.412546 -0.017048 0.280654 11.00000 -1.20000 H22B 2 0.428120 0.054645 0.225429 11.00000 -1.20000 AFIX 0 C23 1 0.373199 -0.161049 0.218845 11.00000 0.02639 0.02535 = 0.03105 -0.00314 0.00025 -0.00248 AFIX 23 H23A 2 0.392170 -0.169278 0.182699 11.00000 -1.20000 H23B 2 0.393757 -0.254301 0.236986 11.00000 -1.20000 AFIX 0 C24 1 0.249836 -0.138239 0.217432 11.00000 0.02181 0.04324 = 0.04343 -0.00746 -0.00108 0.00240 AFIX 23 H24A 2 0.211694 -0.225114 0.201075 11.00000 -1.20000 H24B 2 0.231311 -0.131920 0.253698 11.00000 -1.20000 AFIX 0 C25 1 0.206517 -0.002945 0.188188 11.00000 0.03256 0.04044 = 0.07647 -0.00266 -0.01690 0.00168 AFIX 137 H25A 2 0.239642 0.084478 0.205542 11.00000 -1.50000 H25B 2 0.126467 0.001482 0.187728 11.00000 -1.50000 H25C 2 0.225355 -0.007075 0.152334 11.00000 -1.50000 AFIX 0 C26 1 0.610614 -0.223628 0.302198 11.00000 0.02442 0.02258 = 0.02932 -0.00161 0.00126 -0.00192 AFIX 23 H26A 2 0.599605 -0.316517 0.282489 11.00000 -1.20000 H26B 2 0.688706 -0.219768 0.317106 11.00000 -1.20000 AFIX 0 C27 1 0.539164 -0.227652 0.347427 11.00000 0.02287 0.02864 = 0.02964 0.00077 0.00309 -0.00332 AFIX 23 H27A 2 0.537139 -0.128764 0.363050 11.00000 -1.20000 H27B 2 0.463058 -0.255011 0.333799 11.00000 -1.20000 AFIX 0 C28 1 0.583051 -0.336240 0.389068 11.00000 0.04033 0.03279 = 0.03606 0.00638 0.00430 0.00456 AFIX 23 H28A 2 0.584476 -0.435015 0.373309 11.00000 -1.20000 H28B 2 0.659558 -0.309368 0.402159 11.00000 -1.20000 AFIX 0 C29 1 0.515490 -0.341675 0.434314 11.00000 0.06762 0.04768 = 0.03803 0.00825 0.01802 0.00727 AFIX 137 H29A 2 0.516051 -0.245136 0.450963 11.00000 -1.50000 H29B 2 0.546779 -0.414456 0.459705 11.00000 -1.50000 H29C 2 0.439721 -0.368967 0.421687 11.00000 -1.50000 AFIX 0 O2 3 0.705514 0.121045 0.530233 11.00000 0.03693 0.04518 = 0.02766 -0.00213 -0.00035 0.01048 O5 3 0.805345 -0.041975 0.487360 11.00000 0.03975 0.04304 = 0.02201 0.00121 0.00272 0.00975 P17 5 0.585072 -0.074440 0.257238 11.00000 0.01921 0.02109 = 0.02257 -0.00221 0.00136 0.00089 B1 7 0.726735 0.066529 0.483048 11.00000 0.02978 0.03405 = 0.02845 -0.00110 0.00305 -0.00446 MOLE 2 PART 1 B21 7 0.951161 -0.075033 0.291638 10.88000 0.06904 0.08325 = 0.07136 0.00773 -0.01565 -0.02123 F21 4 1.033645 -0.187320 0.289247 10.88000 0.02977 0.03549 = 0.03980 -0.00465 -0.00226 0.01367 F22 4 0.997885 0.046961 0.312355 10.88000 0.05157 0.02228 = 0.05132 -0.00042 -0.01288 -0.00460 F23 4 0.893324 -0.058793 0.244881 10.88000 0.04183 0.03665 = 0.03605 -0.00466 -0.01166 0.00521 F24 4 0.880330 -0.136217 0.326550 10.88000 0.03271 0.05134 = 0.06447 0.01712 0.01949 0.00293 PART 2 BR1 6 0.945098 -0.072636 0.290942 10.12000 0.01549 0.01845 = 0.01697 -0.00909 0.00445 -0.00085 HKLF 4 REM 2009src0267 in P2(1)/n REM R1 = 0.0856 for 3524 Fo > 4sig(Fo) and 0.1320 for all 5030 data REM 323 parameters refined using 0 restraints END WGHT 0.0000 7.5837 REM Highest difference peak 0.283, deepest hole -0.282, 1-sigma level 0.070 Q1 1 1.0380 -0.1965 0.3235 11.00000 0.05 0.28 Q2 1 0.8405 0.0072 0.4403 11.00000 0.05 0.28 Q3 1 0.6285 -0.0719 0.1271 11.00000 0.05 0.28 Q4 1 0.7551 -0.0011 0.2914 11.00000 0.05 0.27 Q5 1 0.5002 -0.0581 0.2588 11.00000 0.05 0.26 Q6 1 0.4387 -0.0807 0.0714 11.00000 0.05 0.26 Q7 1 0.6157 -0.1764 0.2697 11.00000 0.05 0.26 Q8 1 0.6741 -0.1681 0.1022 11.00000 0.05 0.26 Q9 1 0.0784 -0.0271 0.2516 11.00000 0.05 0.25 Q10 1 0.7722 -0.1548 0.4009 11.00000 0.05 0.25