TITL 2008src0988 in P-1 CELL 0.71073 5.4658 12.1791 15.8842 106.312 99.182 102.509 ZERR 2.00 0.0002 0.0004 0.0005 0.002 0.002 0.002 LATT 1 SFAC C H N O UNIT 46 52 4 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.08 0.11 0.43 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.054100 0.158600 EXTI 0.034080 FVAR 1.01971 C1 1 0.150680 -0.075012 0.105619 11.00000 0.01362 0.02095 = 0.02098 0.00671 0.00243 0.00459 C2 1 0.226000 -0.081624 0.024381 11.00000 0.01791 0.02323 = 0.02227 0.01096 0.00490 0.00416 AFIX 43 H2 2 0.264648 -0.011726 0.007918 11.00000 -1.20000 AFIX 0 C3 1 0.245590 -0.186707 -0.032315 11.00000 0.02059 0.02762 = 0.02039 0.00703 0.00693 0.00468 AFIX 43 H3 2 0.294323 -0.189547 -0.087518 11.00000 -1.20000 AFIX 0 C4 1 0.192924 -0.288145 -0.007353 11.00000 0.02116 0.02141 = 0.02552 0.00450 0.00649 0.00488 AFIX 43 H4 2 0.211109 -0.360541 -0.044727 11.00000 -1.20000 AFIX 0 C5 1 0.114018 -0.284417 0.071724 11.00000 0.01986 0.01973 = 0.02615 0.00749 0.00581 0.00477 AFIX 43 H5 2 0.075676 -0.354984 0.087346 11.00000 -1.20000 AFIX 0 C6 1 0.089554 -0.178807 0.129152 11.00000 0.01346 0.02010 = 0.01974 0.00708 0.00287 0.00331 C8 1 -0.150776 -0.120008 0.246456 11.00000 0.02010 0.01728 = 0.02358 0.00478 0.00597 0.00122 C9 1 -0.225528 -0.034241 0.201289 11.00000 0.01789 0.02112 = 0.02433 0.00562 0.00581 0.00492 AFIX 23 H9A 2 -0.301260 -0.077316 0.136202 11.00000 -1.20000 H9B 2 -0.358601 -0.002770 0.227725 11.00000 -1.20000 AFIX 0 C11 1 0.179104 0.048416 0.166428 11.00000 0.01715 0.01960 = 0.02051 0.00972 0.00234 0.00484 C12 1 0.066392 -0.271491 0.250371 11.00000 0.02097 0.02295 = 0.02367 0.01196 0.00372 0.00620 AFIX 23 H12A 2 0.098706 -0.238093 0.316861 11.00000 -1.20000 H12B 2 0.225175 -0.290317 0.235774 11.00000 -1.20000 AFIX 0 C13 1 -0.151252 -0.385806 0.217317 11.00000 0.02273 0.02047 = 0.02211 0.00902 0.00974 0.00900 C14 1 -0.372592 -0.404287 0.152248 11.00000 0.02386 0.02097 = 0.02947 0.01290 0.00650 0.00700 AFIX 43 H14 2 -0.388966 -0.344220 0.126120 11.00000 -1.20000 AFIX 0 C15 1 -0.569589 -0.509066 0.124980 11.00000 0.02294 0.02506 = 0.03440 0.01158 0.00456 0.00467 AFIX 43 H15 2 -0.718221 -0.520415 0.079868 11.00000 -1.20000 AFIX 0 C16 1 -0.551951 -0.597166 0.162752 11.00000 0.02646 0.01937 = 0.03452 0.00813 0.01336 0.00506 AFIX 43 H16 2 -0.688584 -0.668324 0.144612 11.00000 -1.20000 AFIX 0 C17 1 -0.332666 -0.580420 0.227357 11.00000 0.03937 0.01902 = 0.02874 0.01089 0.01282 0.01024 AFIX 43 H17 2 -0.318749 -0.640454 0.253764 11.00000 -1.20000 AFIX 0 C18 1 -0.133089 -0.476579 0.253808 11.00000 0.02906 0.02351 = 0.02239 0.00964 0.00635 0.01041 AFIX 43 H18 2 0.017921 -0.466966 0.297273 11.00000 -1.20000 AFIX 0 C19 1 0.012951 0.182246 0.273771 11.00000 0.02518 0.01744 = 0.02532 0.00557 0.00662 0.00829 AFIX 23 H19A 2 -0.157279 0.198221 0.262634 11.00000 -1.20000 H19B 2 0.137583 0.242861 0.259836 11.00000 -1.20000 AFIX 0 C20 1 0.096344 0.196938 0.373711 11.00000 0.02259 0.02404 = 0.02271 0.00639 0.00565 0.00583 AFIX 13 H20 2 -0.043006 0.143949 0.389587 11.00000 -1.20000 AFIX 0 C21 1 0.347158 0.164170 0.397193 11.00000 0.02833 0.03478 = 0.02754 0.00989 0.00425 0.00919 AFIX 23 H21A 2 0.484869 0.212265 0.378271 11.00000 -1.20000 H21B 2 0.323019 0.079192 0.363790 11.00000 -1.20000 AFIX 0 C22 1 0.429412 0.186300 0.498781 11.00000 0.03675 0.05546 = 0.02906 0.01351 0.00201 0.01631 AFIX 23 H22A 2 0.299295 0.132546 0.516543 11.00000 -1.20000 H22B 2 0.595909 0.167718 0.512404 11.00000 -1.20000 AFIX 0 C23 1 0.457487 0.314762 0.553396 11.00000 0.03618 0.05592 = 0.02650 0.00521 0.00035 0.00539 AFIX 23 H23A 2 0.601414 0.367995 0.540880 11.00000 -1.20000 H23B 2 0.499664 0.324756 0.618555 11.00000 -1.20000 AFIX 0 C24 1 0.210175 0.349989 0.530243 11.00000 0.03894 0.04439 = 0.02783 -0.00048 0.00736 0.00614 AFIX 23 H24A 2 0.239126 0.435663 0.562741 11.00000 -1.20000 H24B 2 0.071941 0.304378 0.550549 11.00000 -1.20000 AFIX 0 C25 1 0.124451 0.325940 0.428911 11.00000 0.02972 0.03009 = 0.02854 0.00187 0.00614 0.00760 AFIX 23 H25A 2 0.252274 0.379712 0.410341 11.00000 -1.20000 H25B 2 -0.042904 0.343955 0.415789 11.00000 -1.20000 AFIX 0 N7 3 0.014266 -0.180801 0.210983 11.00000 0.01906 0.01784 = 0.02025 0.00836 0.00555 0.00425 N10 3 -0.005338 0.064617 0.211867 11.00000 0.01761 0.01881 = 0.02291 0.00593 0.00494 0.00573 O1 4 0.367147 0.130305 0.172410 11.00000 0.02337 0.01949 = 0.03096 0.00958 0.00681 0.00305 O2 4 -0.232522 -0.134466 0.310843 11.00000 0.03806 0.03310 = 0.03355 0.01444 0.01938 0.01128 HKLF 4 REM 2008src0988 in P-1 REM R1 = 0.0505 for 2915 Fo > 4sig(Fo) and 0.0896 for all 4394 data REM 245 parameters refined using 0 restraints END WGHT 0.0541 0.1585 REM Highest difference peak 0.222, deepest hole -0.262, 1-sigma level 0.054 Q1 1 -0.1212 0.0784 0.3505 11.00000 0.05 0.22 Q2 1 -0.4159 -0.6165 0.1599 11.00000 0.05 0.22 Q3 1 -0.0408 -0.3811 0.1460 11.00000 0.05 0.21 Q4 1 0.2492 -0.2554 0.0457 11.00000 0.05 0.21 Q5 1 0.1621 -0.1176 0.1189 11.00000 0.05 0.20 Q6 1 0.0938 0.2158 0.3386 11.00000 0.05 0.20 Q7 1 0.0355 0.3996 0.3694 11.00000 0.05 0.20 Q8 1 0.2929 -0.0789 0.1901 11.00000 0.05 0.19 Q9 1 0.0777 -0.2944 0.0203 11.00000 0.05 0.19 Q10 1 0.1492 -0.2521 -0.0312 11.00000 0.05 0.19