TITL 2009src0523 in P-1 CELL 0.71073 10.2479 12.5527 15.9489 105.062 106.841 101.499 ZERR 1.00 0.0003 0.0004 0.0005 0.002 0.002 0.002 LATT 1 SFAC C H N O F SI UNIT 56 92 1 28 1 8 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 SADI N101 C101 N101 C105 N101 C109 N101 C113 SADI C101 C102 C105 C106 C109 C110 C113 C114 SADI C102 C103 C106 C107 C110 C111 C114 C115 SADI C103 C104 C107 C108 C111 C112 C115 C116 SADI N101 C102 N101 C106 N101 C110 N101 C114 SADI C101 C103 C105 C107 C109 C111 C113 C115 SADI C102 C104 C106 C108 C110 C112 C114 C116 SIMU 0.01 C42 > O42 C142 > O142 SIMU 0.01 C101 > N201 FMAP 2 PLAN 5 SIZE 0.06 0.40 0.60 ACTA BOND $H L.S. 30 TEMP -153.00 WGHT 0.056500 0.758800 FVAR 0.60125 0.71007 0.44934 F1 5 0.500000 0.500000 0.000000 10.50000 0.01852 0.02306 = 0.02144 0.00802 0.00693 0.00518 MOLE 1 C11 1 0.422635 0.780142 -0.119149 11.00000 0.02217 0.02265 = 0.02633 0.01134 0.01127 0.00771 AFIX 23 H11A 2 0.319078 0.764625 -0.151819 11.00000 -1.20000 H11B 2 0.459592 0.856950 -0.069777 11.00000 -1.20000 AFIX 0 C12 1 0.419960 0.716558 -0.275068 11.00000 0.02513 0.02946 = 0.02447 0.01336 0.00481 0.00463 C13 1 0.512747 0.702494 -0.331450 11.00000 0.03550 0.03985 = 0.02756 0.01323 0.01196 0.00952 C14 1 0.447578 0.634197 -0.422313 11.00000 0.04410 0.07272 = 0.03417 0.00574 0.01362 0.00884 AFIX 93 H14A 2 0.502541 0.621071 -0.460652 11.00000 -1.20000 H14B 2 0.347052 0.599573 -0.447501 11.00000 -1.20000 AFIX 0 C15 1 0.665978 0.759065 -0.286890 11.00000 0.03639 0.07624 = 0.04634 0.00280 0.02302 0.00418 AFIX 137 H15A 2 0.707571 0.723036 -0.242298 11.00000 -1.50000 H15B 2 0.683500 0.841210 -0.254113 11.00000 -1.50000 H15C 2 0.709956 0.751010 -0.334279 11.00000 -1.50000 AFIX 0 C21 1 0.154215 0.627789 0.078198 11.00000 0.01604 0.02208 = 0.02035 0.00660 0.00720 0.00512 AFIX 23 H21A 2 0.194685 0.710723 0.116588 11.00000 -1.20000 H21B 2 0.074655 0.619572 0.021686 11.00000 -1.20000 AFIX 0 C22 1 0.166309 0.602826 0.223778 11.00000 0.02284 0.03397 = 0.02304 0.00704 0.01029 0.01020 C23 1 0.111492 0.521118 0.267381 11.00000 0.03212 0.05106 = 0.02440 0.01327 0.01009 0.00535 C24 1 0.207152 0.514738 0.344551 11.00000 0.04696 0.08341 = 0.04855 0.04015 0.01311 0.01273 AFIX 93 H24A 2 0.176750 0.464641 0.375248 11.00000 -1.20000 H24B 2 0.304087 0.560398 0.367527 11.00000 -1.20000 AFIX 0 C25 1 -0.039529 0.455200 0.226055 11.00000 0.03694 0.08890 = 0.04549 0.03575 0.01179 -0.00655 AFIX 137 H25A 2 -0.060946 0.406479 0.262311 11.00000 -1.50000 H25B 2 -0.061467 0.406359 0.161849 11.00000 -1.50000 H25C 2 -0.097600 0.508493 0.226251 11.00000 -1.50000 AFIX 0 C31 1 0.094986 0.204308 -0.122959 11.00000 0.01759 0.02037 = 0.02248 0.00623 0.00793 0.00374 AFIX 23 H31A 2 0.019486 0.222221 -0.167056 11.00000 -1.20000 H31B 2 0.111614 0.133523 -0.157305 11.00000 -1.20000 AFIX 0 C32 1 -0.075162 0.106765 -0.072604 11.00000 0.01733 0.02119 = 0.03857 0.01169 0.00961 0.00347 C33 1 -0.110758 0.094306 0.009191 11.00000 0.02231 0.03382 = 0.04394 0.01884 0.01604 0.00941 C34 1 -0.024018 0.166798 0.097844 11.00000 0.04850 0.07236 = 0.03510 0.01645 0.01980 -0.00650 AFIX 93 H34A 2 -0.046986 0.158439 0.149837 11.00000 -1.20000 H34B 2 0.058765 0.225145 0.106985 11.00000 -1.20000 AFIX 0 C35 1 -0.237231 0.004382 -0.010226 11.00000 0.03721 0.05001 = 0.05986 0.02759 0.01912 0.00312 AFIX 137 H35A 2 -0.243193 -0.002928 0.048353 11.00000 -1.50000 H35B 2 -0.233722 -0.068834 -0.049108 11.00000 -1.50000 H35C 2 -0.321295 0.023393 -0.043205 11.00000 -1.50000 AFIX 0 C41 1 0.388737 0.365230 -0.310201 11.00000 0.01993 0.02824 = 0.02129 0.00855 0.00637 0.00983 AFIX 23 H41A 2 0.461669 0.415266 -0.323925 11.00000 -1.20000 H41B 2 0.398880 0.286438 -0.326925 11.00000 -1.20000 AFIX 0 O1 4 0.345238 0.653534 -0.012334 11.00000 0.01678 0.01987 = 0.02295 0.01017 0.00931 0.00715 O2 4 0.222109 0.437831 -0.019118 11.00000 0.01267 0.01822 = 0.02387 0.00547 0.00689 0.00230 O3 4 0.302855 0.338872 -0.160803 11.00000 0.01544 0.02025 = 0.01786 0.00507 0.00445 0.00144 O4 4 0.419224 0.552875 -0.157078 11.00000 0.01898 0.01839 = 0.01726 0.00633 0.00491 0.00448 O5 4 0.620993 0.711396 0.001310 11.00000 0.01320 0.01808 = 0.02322 0.00842 0.00519 0.00186 O6 4 0.418833 0.591728 0.141242 11.00000 0.01563 0.02600 = 0.01866 0.00728 0.00695 0.00754 O11 4 0.497413 0.777456 -0.184807 11.00000 0.02189 0.02643 = 0.02327 0.01270 0.00886 0.00408 O12 4 0.291353 0.678675 -0.306017 11.00000 0.02488 0.05997 = 0.03189 0.01751 0.00304 0.00371 O21 4 0.100908 0.561923 0.131127 11.00000 0.01645 0.02742 = 0.01930 0.00693 0.00730 0.00300 O22 4 0.259672 0.693361 0.265974 11.00000 0.04306 0.03769 = 0.02724 -0.00022 0.00861 -0.00276 O31 4 0.050791 0.186399 -0.047557 11.00000 0.01811 0.02380 = 0.02619 0.00790 0.00859 -0.00096 O32 4 -0.150794 0.053176 -0.152466 11.00000 0.02747 0.04106 = 0.03758 0.01133 0.00401 -0.01050 O41 4 0.247724 0.361631 -0.367498 11.00000 0.02574 0.03810 = 0.01927 0.00577 0.00243 0.01451 SI1 6 0.454950 0.665964 -0.067361 11.00000 0.01402 0.01697 = 0.01883 0.00746 0.00623 0.00435 SI2 6 0.294768 0.573139 0.044313 11.00000 0.01254 0.01767 = 0.01797 0.00621 0.00616 0.00434 SI3 6 0.262962 0.327231 -0.071339 11.00000 0.01276 0.01678 = 0.01895 0.00542 0.00533 0.00262 SI4 6 0.423108 0.420445 -0.183240 11.00000 0.01407 0.01881 = 0.01631 0.00593 0.00514 0.00476 PART 1 C42 1 0.203399 0.313413 -0.455130 31.00000 0.02562 0.05616 = 0.02334 0.01126 0.01516 0.00851 C43 1 0.058404 0.314490 -0.507306 31.00000 0.03243 0.06475 = 0.02342 0.01604 0.00007 0.01788 C44 1 0.006899 0.269849 -0.602562 31.00000 0.03537 0.06167 = 0.03462 0.01745 0.00293 0.01976 AFIX 93 H44A 2 -0.090347 0.259152 -0.636790 31.00000 -1.20000 H44B 2 0.068417 0.249581 -0.634409 31.00000 -1.20000 AFIX 0 C45 1 -0.030787 0.346355 -0.456224 31.00000 0.03567 0.09097 = 0.06803 0.03973 0.01178 0.03287 AFIX 137 H45A 2 -0.126979 0.332893 -0.499930 31.00000 -1.50000 H45B 2 0.009541 0.428318 -0.417873 31.00000 -1.50000 H45C 2 -0.035719 0.299575 -0.416050 31.00000 -1.50000 AFIX 0 O42 4 0.290962 0.297185 -0.493686 31.00000 0.03136 0.04764 = 0.01979 0.00665 0.01014 0.01754 PART 2 same c42 > o42 C142 1 0.214162 0.308100 -0.461107 -31.00000 0.02397 0.06111 = 0.01498 0.00775 0.00614 0.00821 C143 1 0.070076 0.306710 -0.518143 -31.00000 0.03165 0.06681 = 0.02655 0.01446 0.01080 0.01438 C144 1 0.018400 0.395684 -0.483303 -31.00000 0.04170 0.08410 = 0.06062 0.03152 -0.00095 0.03070 AFIX 93 H14C 2 -0.069181 0.401915 -0.520081 -31.00000 -1.20000 H14D 2 0.070555 0.450449 -0.422641 -31.00000 -1.20000 AFIX 0 C145 1 0.001724 0.216162 -0.610090 -31.00000 0.03819 0.07639 = 0.03159 0.01791 -0.00235 0.00922 AFIX 137 H14E 2 -0.080755 0.233434 -0.647105 -31.00000 -1.50000 H14F 2 -0.030033 0.141348 -0.602648 -31.00000 -1.50000 H14G 2 0.070320 0.213244 -0.641912 -31.00000 -1.50000 AFIX 0 O142 4 0.278418 0.240883 -0.490210 -31.00000 0.04137 0.06658 = 0.02243 0.00010 0.00609 0.02325 MOLE 2 PART -1 C101 1 0.355440 1.045146 0.451393 20.50000 0.02747 AFIX 23 H10A 2 0.354171 1.067790 0.396221 20.50000 -1.20000 H10B 2 0.355587 1.113262 0.499642 20.50000 -1.20000 AFIX 0 C102 1 0.216819 0.949801 0.424033 20.50000 0.04155 AFIX 23 H10C 2 0.217740 0.878356 0.379825 20.50000 -1.20000 H10D 2 0.209233 0.933068 0.480066 20.50000 -1.20000 AFIX 0 C103 1 0.088671 0.986376 0.379134 20.50000 0.03893 AFIX 23 H10E 2 0.098178 1.064849 0.418614 20.50000 -1.20000 H10F 2 0.088413 0.990108 0.317843 20.50000 -1.20000 AFIX 0 C104 1 -0.049860 0.906226 0.365938 20.50000 0.04594 AFIX 137 H10G 2 -0.066102 0.831006 0.320199 20.50000 -1.50000 H10H 2 -0.127472 0.938309 0.343520 20.50000 -1.50000 H10I 2 -0.047137 0.896638 0.425414 20.50000 -1.50000 AFIX 0 C105 1 0.505112 0.927042 0.406955 20.50000 0.03725 AFIX 23 H10J 2 0.422990 0.856824 0.384801 20.50000 -1.20000 H10K 2 0.593638 0.905594 0.428845 20.50000 -1.20000 AFIX 0 C106 1 0.505276 0.973622 0.321960 20.50000 0.02939 AFIX 23 H10L 2 0.406486 0.967785 0.284984 20.50000 -1.20000 H10M 2 0.562946 1.055826 0.346546 20.50000 -1.20000 AFIX 0 C107 1 0.568062 0.901592 0.260020 20.50000 0.03923 AFIX 23 H10N 2 0.660577 0.898296 0.299481 20.50000 -1.20000 H10O 2 0.502884 0.821672 0.229562 20.50000 -1.20000 AFIX 0 C108 1 0.590748 0.949094 0.186633 20.50000 0.05487 AFIX 137 H10P 2 0.500522 0.956240 0.149205 20.50000 -1.50000 H10Q 2 0.624313 0.896804 0.146373 20.50000 -1.50000 H10R 2 0.662247 1.025309 0.216319 20.50000 -1.50000 AFIX 0 C109 1 0.612276 1.133677 0.521936 20.50000 0.03281 AFIX 23 H10S 2 0.584725 1.174177 0.477043 20.50000 -1.20000 H10T 2 0.612502 1.181214 0.582206 20.50000 -1.20000 AFIX 0 C110 1 0.764498 1.130850 0.534984 20.50000 0.04265 AFIX 23 H11C 2 0.764609 1.086967 0.473690 20.50000 -1.20000 H11D 2 0.824053 1.211223 0.552023 20.50000 -1.20000 AFIX 0 C111 1 0.838332 1.081027 0.604936 20.50000 0.04674 AFIX 23 H11E 2 0.800734 0.995662 0.579628 20.50000 -1.20000 H11F 2 0.818567 1.108190 0.662758 20.50000 -1.20000 AFIX 0 C112 1 1.000968 1.118274 0.627267 20.50000 0.04402 AFIX 137 H11G 2 1.021071 1.083339 0.571684 20.50000 -1.50000 H11H 2 1.048596 1.092507 0.677696 20.50000 -1.50000 H11I 2 1.036505 1.202628 0.646601 20.50000 -1.50000 AFIX 0 C113 1 0.486204 0.965736 0.563375 20.50000 0.04088 AFIX 23 H11J 2 0.569686 0.936947 0.581448 20.50000 -1.20000 H11K 2 0.399473 0.898352 0.536412 20.50000 -1.20000 AFIX 0 C114 1 0.481310 1.050155 0.653506 20.50000 0.04235 AFIX 23 H11L 2 0.574912 1.110108 0.687893 20.50000 -1.20000 H11M 2 0.408019 1.089224 0.635838 20.50000 -1.20000 AFIX 0 C115 1 0.446497 0.984892 0.715697 20.50000 0.05560 AFIX 23 H11N 2 0.351704 0.926442 0.681590 20.50000 -1.20000 H11O 2 0.518081 0.943689 0.731322 20.50000 -1.20000 AFIX 0 C116 1 0.445449 1.063515 0.803598 20.50000 0.03296 AFIX 137 H11P 2 0.540094 1.119883 0.838607 20.50000 -1.50000 H11Q 2 0.421207 1.018026 0.841401 20.50000 -1.50000 H11R 2 0.374359 1.104192 0.788429 20.50000 -1.50000 AFIX 0 N101 3 0.495508 1.018036 0.488079 20.50000 0.02854 PART -2 same c101 > n101 C201 1 0.360846 0.892888 0.466634 -20.50000 0.03590 AFIX 23 H20A 2 0.337623 0.851107 0.507713 -20.50000 -1.20000 H20B 2 0.368653 0.836080 0.413541 -20.50000 -1.20000 AFIX 0 C202 1 0.235731 0.938537 0.428707 -20.50000 0.03964 AFIX 23 H20C 2 0.239531 1.008527 0.476774 -20.50000 -1.20000 H20D 2 0.240740 0.958869 0.373523 -20.50000 -1.20000 AFIX 0 C203 1 0.098145 0.843304 0.402217 -20.50000 0.04986 AFIX 23 H20E 2 0.091297 0.777115 0.349580 -20.50000 -1.20000 H20F 2 0.101150 0.816297 0.455612 -20.50000 -1.20000 AFIX 0 C204 1 -0.031935 0.882686 0.375030 -20.50000 0.04711 AFIX 137 H20G 2 -0.039246 0.932762 0.430871 -20.50000 -1.50000 H20H 2 -0.117156 0.815321 0.343897 -20.50000 -1.50000 H20I 2 -0.024413 0.925713 0.332554 -20.50000 -1.50000 AFIX 0 C205 1 0.506023 1.039322 0.446883 -20.50000 0.03097 AFIX 23 H20J 2 0.580112 1.115392 0.476140 -20.50000 -1.20000 H20K 2 0.412462 1.052401 0.421963 -20.50000 -1.20000 AFIX 0 C206 1 0.537771 0.962331 0.364987 -20.50000 0.01267 AFIX 23 H20L 2 0.632452 0.950873 0.389513 -20.50000 -1.20000 H20M 2 0.465012 0.885596 0.336524 -20.50000 -1.20000 AFIX 0 C207 1 0.535864 1.018777 0.292074 -20.50000 0.02823 AFIX 23 H20N 2 0.590611 1.101663 0.322625 -20.50000 -1.20000 H20O 2 0.436265 1.013056 0.256851 -20.50000 -1.20000 AFIX 0 C208 1 0.600868 0.960399 0.225730 -20.50000 0.04450 AFIX 137 H20P 2 0.679452 0.936771 0.260057 -20.50000 -1.50000 H20Q 2 0.637307 1.014504 0.197426 -20.50000 -1.50000 H20R 2 0.527845 0.892201 0.176840 -20.50000 -1.50000 AFIX 0 C209 1 0.628557 0.935821 0.549453 -20.50000 0.04472 AFIX 23 H20S 2 0.622915 0.871178 0.496084 -20.50000 -1.20000 H20T 2 0.622332 0.905127 0.599873 -20.50000 -1.20000 AFIX 0 C210 1 0.774891 1.030182 0.584279 -20.50000 0.04587 AFIX 23 H21C 2 0.783981 1.056380 0.532240 -20.50000 -1.20000 H21D 2 0.777003 1.097489 0.634133 -20.50000 -1.20000 AFIX 0 C211 1 0.900621 0.988179 0.621120 -20.50000 0.04244 AFIX 23 H21E 2 0.900882 0.976029 0.680059 -20.50000 -1.20000 H21F 2 0.887725 0.912394 0.575940 -20.50000 -1.20000 AFIX 0 C212 1 1.043145 1.068150 0.638708 -20.50000 0.04361 AFIX 137 H21G 2 1.070597 1.044314 0.584348 -20.50000 -1.50000 H21H 2 1.114865 1.065134 0.693454 -20.50000 -1.50000 H21I 2 1.037062 1.147232 0.649811 -20.50000 -1.50000 AFIX 0 C213 1 0.477586 1.058591 0.600204 -20.50000 0.03614 AFIX 23 H21J 2 0.407173 1.095202 0.572504 -20.50000 -1.20000 H21K 2 0.568023 1.121411 0.637528 -20.50000 -1.20000 AFIX 0 C214 1 0.426041 1.013839 0.669807 -20.50000 0.05628 AFIX 23 H21L 2 0.321477 0.976823 0.641517 -20.50000 -1.20000 H21M 2 0.471675 0.954448 0.682743 -20.50000 -1.20000 AFIX 0 C215 1 0.460695 1.109255 0.760084 -20.50000 0.05910 AFIX 23 H21N 2 0.556956 1.162615 0.777485 -20.50000 -1.20000 H21O 2 0.391128 1.153692 0.751393 -20.50000 -1.20000 AFIX 0 C216 1 0.456636 1.063016 0.837279 -20.50000 0.05661 AFIX 137 H21P 2 0.423664 0.978382 0.812378 -20.50000 -1.50000 H21Q 2 0.391030 1.091359 0.865028 -20.50000 -1.50000 H21R 2 0.552560 1.089070 0.884913 -20.50000 -1.50000 AFIX 0 N201 3 0.504040 0.982004 0.520000 -20.50000 0.03384 HKLF 4 REM 2009src0523 in P-1 REM R1 = 0.0455 for 6064 Fo > 4sig(Fo) and 0.0706 for all 8287 data REM 545 parameters refined using 344 restraints END WGHT 0.0569 0.7565 REM Highest difference peak 0.493, deepest hole -0.352, 1-sigma level 0.064 Q1 1 0.4713 0.8771 0.4182 11.00000 0.05 0.49 Q2 1 0.4707 0.8937 0.3189 11.00000 0.05 0.43 Q3 1 0.3636 1.0267 0.6779 11.00000 0.05 0.39 Q4 1 0.2175 0.6060 0.0679 11.00000 0.05 0.30 Q5 1 0.1665 0.2574 -0.0910 11.00000 0.05 0.30