TITL 2009src1074a in P2(1)2(1)2(1) CELL 0.71073 10.5375 15.9336 31.3723 90.000 90.000 90.000 ZERR 8.00 0.0007 0.0012 0.0024 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H O SI UNIT 224 288 40 8 MERG 4 OMIT -3.00 41.60 SHEL 7 1.00 FMAP 2 PLAN 20 SIZE 0.03 0.04 0.30 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.032700 14.417600 FVAR 0.06691 MOLE 1 C1 1 0.184559 0.419930 0.056110 11.00000 0.03287 0.05268 = 0.02486 0.01241 0.00198 -0.00142 C2 1 0.168315 0.339704 0.030637 11.00000 0.02920 0.02854 = 0.02235 0.00303 -0.00696 0.00298 AFIX 13 H2 2 0.211410 0.292057 0.045500 11.00000 -1.20000 AFIX 0 C3 1 0.222208 0.349897 -0.014558 11.00000 0.02265 0.04096 = 0.03694 0.00824 -0.00357 0.01278 AFIX 23 H3A 2 0.210554 0.408947 -0.023561 11.00000 -1.20000 H3B 2 0.314584 0.338712 -0.013651 11.00000 -1.20000 AFIX 0 C4 1 0.164186 0.294477 -0.047159 11.00000 0.02798 0.02569 = 0.02655 -0.00563 -0.00039 0.00339 AFIX 13 H4 2 0.199721 0.307013 -0.076022 11.00000 -1.20000 AFIX 0 C5 1 0.081345 0.158696 -0.049206 11.00000 0.02854 0.04855 = 0.01328 0.00098 0.00040 -0.00598 C6 1 0.067939 0.084227 -0.019994 11.00000 0.03374 0.06476 = 0.03842 0.01033 -0.00585 0.00427 AFIX 137 H6A 2 0.141075 0.046915 -0.023634 11.00000 -1.50000 H6B 2 -0.010118 0.053742 -0.026972 11.00000 -1.50000 H6C 2 0.064137 0.103560 0.009633 11.00000 -1.50000 AFIX 0 C7 1 0.092459 0.135697 -0.095320 11.00000 0.02127 0.04264 = 0.03846 0.00879 -0.00482 -0.00932 AFIX 137 H7A 2 0.103268 0.186739 -0.112367 11.00000 -1.50000 H7B 2 0.015340 0.106357 -0.104417 11.00000 -1.50000 H7C 2 0.166047 0.098940 -0.099365 11.00000 -1.50000 AFIX 0 C8 1 0.018298 0.299093 -0.047879 11.00000 0.02532 0.02560 = 0.03543 0.01042 -0.00272 -0.00528 AFIX 13 H8 2 -0.011282 0.321828 -0.075879 11.00000 -1.20000 AFIX 0 C9 1 -0.036070 0.351049 -0.011724 11.00000 0.01064 0.03080 = 0.04833 -0.00737 0.00807 -0.01358 AFIX 23 H9A 2 -0.018417 0.411170 -0.017041 11.00000 -1.20000 H9B 2 -0.129286 0.343525 -0.010776 11.00000 -1.20000 AFIX 0 C10 1 0.020295 0.325883 0.030715 11.00000 0.01523 0.04150 = 0.01442 -0.00891 -0.00509 -0.00946 AFIX 13 H10 2 0.000567 0.265665 0.036778 11.00000 -1.20000 AFIX 0 C11 1 -0.025766 0.380071 0.066829 11.00000 0.02730 0.04411 = 0.02587 0.00312 -0.00730 -0.00426 AFIX 13 H11 2 -0.106424 0.408072 0.057896 11.00000 -1.20000 AFIX 0 C12 1 -0.047926 0.336381 0.108648 11.00000 0.02752 0.04112 = 0.02925 0.00072 0.00009 -0.00618 AFIX 23 H12A 2 -0.062852 0.378510 0.131294 11.00000 -1.20000 H12B 2 -0.124185 0.300325 0.106557 11.00000 -1.20000 AFIX 0 C13 1 -0.068232 0.157633 0.164737 11.00000 0.02823 0.01979 = 0.01650 -0.00255 0.00572 -0.00510 C14 1 -0.115839 0.122429 0.127737 11.00000 0.03209 0.04640 = 0.03079 0.00299 -0.00253 -0.00241 AFIX 43 H14 2 -0.077917 0.137123 0.101298 11.00000 -1.20000 AFIX 0 C15 1 -0.219339 0.065091 0.127708 11.00000 0.06772 0.02742 = 0.03096 0.00081 -0.02741 0.01525 AFIX 43 H15 2 -0.248934 0.040710 0.101923 11.00000 -1.20000 AFIX 0 C16 1 -0.275075 0.046074 0.165970 11.00000 0.02236 0.04121 = 0.03430 0.00931 -0.00365 0.00378 AFIX 43 H16 2 -0.346812 0.009963 0.166130 11.00000 -1.20000 AFIX 0 C17 1 -0.231401 0.077128 0.204148 11.00000 0.03254 0.03734 = 0.03862 0.00065 0.01221 -0.00244 AFIX 43 H17 2 -0.269010 0.060968 0.230416 11.00000 -1.20000 AFIX 0 C18 1 -0.128233 0.134122 0.202863 11.00000 0.03486 0.02489 = 0.03337 -0.00882 -0.00922 0.00288 AFIX 43 H18 2 -0.098434 0.157387 0.228885 11.00000 -1.20000 AFIX 0 C19 1 0.057222 0.302577 0.211240 11.00000 0.01989 0.01057 = 0.03795 0.00468 0.01106 -0.00347 C20 1 -0.059848 0.338919 0.220227 11.00000 0.02995 0.03629 = 0.01633 -0.00649 -0.00060 -0.01119 AFIX 43 H20 2 -0.129751 0.325944 0.202275 11.00000 -1.20000 AFIX 0 C21 1 -0.078861 0.392149 0.253514 11.00000 0.01481 0.04969 = 0.03244 -0.00148 -0.00313 -0.01396 AFIX 43 H21 2 -0.160520 0.415510 0.258401 11.00000 -1.20000 AFIX 0 C22 1 0.022141 0.412364 0.280504 11.00000 0.05082 0.01745 = 0.04093 -0.00410 0.01418 0.00764 AFIX 43 H22 2 0.010476 0.449958 0.303679 11.00000 -1.20000 AFIX 0 C23 1 0.140585 0.376140 0.272694 11.00000 0.04499 0.03630 = 0.03176 -0.01106 -0.00754 -0.01318 AFIX 43 H23 2 0.209557 0.388234 0.291202 11.00000 -1.20000 AFIX 0 C24 1 0.158692 0.323660 0.238889 11.00000 0.03378 0.03395 = 0.01254 0.00000 -0.00799 -0.00543 AFIX 43 H24 2 0.240615 0.300879 0.233797 11.00000 -1.20000 AFIX 0 C25 1 0.224068 0.171882 0.157384 11.00000 0.03223 0.07441 = 0.00847 0.01125 0.00428 0.01759 C26 1 0.247817 0.118175 0.197559 11.00000 0.03149 0.05210 = 0.05974 -0.00349 -0.00287 0.00288 AFIX 137 H26A 2 0.327471 0.087091 0.194282 11.00000 -1.50000 H26B 2 0.177613 0.078522 0.201321 11.00000 -1.50000 H26C 2 0.253441 0.154822 0.222575 11.00000 -1.50000 AFIX 0 C27 1 0.334916 0.232412 0.150725 11.00000 0.02126 0.06023 = 0.07109 0.00487 0.00570 0.01165 AFIX 137 H27A 2 0.340283 0.270968 0.174996 11.00000 -1.50000 H27B 2 0.321384 0.264565 0.124486 11.00000 -1.50000 H27C 2 0.414121 0.200497 0.148425 11.00000 -1.50000 AFIX 0 C28 1 0.214038 0.112913 0.119373 11.00000 0.04159 0.03649 = 0.03892 -0.02060 0.01125 0.00934 AFIX 137 H28A 2 0.194603 0.145398 0.093663 11.00000 -1.50000 H28B 2 0.146267 0.072007 0.124471 11.00000 -1.50000 H28C 2 0.294784 0.083362 0.115506 11.00000 -1.50000 AFIX 0 O1 3 0.071199 0.444958 0.073888 11.00000 0.03240 0.03445 = 0.03561 0.00126 0.01558 -0.00428 O2 3 0.277955 0.461811 0.061385 11.00000 0.03310 0.05928 = 0.05008 -0.00707 0.00716 -0.00906 O3 3 0.188820 0.207217 -0.035450 11.00000 0.01720 0.02982 = 0.04287 0.00011 -0.00032 -0.00340 O4 3 -0.023535 0.213240 -0.042962 11.00000 0.02211 0.02795 = 0.03683 0.00099 -0.00110 -0.00114 O5 3 0.059360 0.286542 0.119270 11.00000 0.01371 0.04297 = 0.02979 0.00197 -0.00044 0.00298 SI1 4 0.068308 0.230651 0.163926 11.00000 0.02366 0.03083 = 0.02475 0.00024 0.00057 -0.00349 MOLE 2 C51 1 0.487990 0.423610 0.443486 11.00000 0.03492 0.02934 = 0.03660 0.00056 0.00653 -0.00261 C52 1 0.506102 0.344667 0.471737 11.00000 0.02330 0.02998 = 0.03318 -0.00999 0.00345 0.00407 AFIX 13 H52 2 0.468260 0.294488 0.457419 11.00000 -1.20000 AFIX 0 C53 1 0.443237 0.358661 0.514897 11.00000 0.02095 0.03172 = 0.04282 -0.00541 0.00449 -0.00381 AFIX 23 H53A 2 0.451771 0.418497 0.522901 11.00000 -1.20000 H53B 2 0.351576 0.345864 0.512511 11.00000 -1.20000 AFIX 0 C54 1 0.500643 0.304695 0.549757 11.00000 0.02369 0.03477 = 0.03162 0.00917 -0.00173 -0.00097 AFIX 13 H54 2 0.462845 0.319601 0.577998 11.00000 -1.20000 AFIX 0 C55 1 0.587010 0.169782 0.553411 11.00000 0.03710 0.02808 = 0.01153 0.00622 -0.00939 -0.00077 C56 1 0.598487 0.094822 0.526055 11.00000 0.04676 0.01344 = 0.04628 0.00191 0.00973 -0.00921 AFIX 137 H56A 2 0.525810 0.057682 0.530962 11.00000 -1.50000 H56B 2 0.677162 0.064981 0.532967 11.00000 -1.50000 H56C 2 0.600110 0.112024 0.496069 11.00000 -1.50000 AFIX 0 C57 1 0.577106 0.150391 0.600731 11.00000 0.02026 0.02934 = 0.04293 0.00778 0.00708 -0.00309 AFIX 137 H57A 2 0.560473 0.202343 0.616491 11.00000 -1.50000 H57B 2 0.656938 0.125623 0.610659 11.00000 -1.50000 H57C 2 0.507523 0.110704 0.605554 11.00000 -1.50000 AFIX 0 C58 1 0.648566 0.309605 0.552018 11.00000 0.01897 0.03015 = 0.03555 -0.00443 0.00053 0.00582 AFIX 13 H58 2 0.676039 0.331549 0.580420 11.00000 -1.20000 AFIX 0 C59 1 0.704886 0.363349 0.516129 11.00000 0.02477 0.01383 = 0.03934 0.00851 -0.00688 -0.00418 AFIX 23 H59A 2 0.683493 0.423070 0.521048 11.00000 -1.20000 H59B 2 0.798476 0.357916 0.516237 11.00000 -1.20000 AFIX 0 C60 1 0.653762 0.336099 0.473469 11.00000 0.02358 0.03591 = 0.01609 -0.00186 -0.00543 0.00885 AFIX 13 H60 2 0.676463 0.275812 0.468954 11.00000 -1.20000 AFIX 0 C61 1 0.700114 0.386058 0.435578 11.00000 0.01716 0.03255 = 0.01747 -0.00259 0.00217 -0.00057 AFIX 13 H61 2 0.777893 0.417712 0.444242 11.00000 -1.20000 AFIX 0 C62 1 0.728199 0.339782 0.396338 11.00000 0.02856 0.03866 = 0.03214 -0.00138 -0.00035 -0.00673 AFIX 23 H62A 2 0.743285 0.379693 0.372689 11.00000 -1.20000 H62B 2 0.805844 0.305664 0.400260 11.00000 -1.20000 AFIX 0 C63 1 0.764542 0.162140 0.336365 11.00000 0.01946 0.03741 = 0.02036 0.00034 -0.00463 0.00070 C64 1 0.774369 0.076143 0.342077 11.00000 0.03329 0.03341 = 0.03722 0.01134 0.00547 0.01356 AFIX 43 H64 2 0.702670 0.045063 0.351448 11.00000 -1.20000 AFIX 0 C65 1 0.887454 0.035303 0.334260 11.00000 0.06691 0.01703 = 0.07007 0.01086 0.01293 0.01795 AFIX 43 H65 2 0.892297 -0.023664 0.338431 11.00000 -1.20000 AFIX 0 C66 1 0.995399 0.078808 0.320304 11.00000 0.05164 0.04381 = 0.03854 -0.00682 -0.00347 0.01314 AFIX 43 H66 2 1.072397 0.050153 0.314279 11.00000 -1.20000 AFIX 0 C67 1 0.985777 0.165825 0.315561 11.00000 0.02156 0.06938 = 0.03568 -0.00559 -0.00076 0.00697 AFIX 43 H67 2 1.057901 0.197482 0.307100 11.00000 -1.20000 AFIX 0 C68 1 0.872519 0.205662 0.323087 11.00000 0.02591 0.03750 = 0.02778 0.00340 -0.00163 0.00359 AFIX 43 H68 2 0.867429 0.264680 0.319139 11.00000 -1.20000 AFIX 0 C69 1 0.596552 0.292460 0.295340 11.00000 0.01211 0.03761 = 0.02714 -0.00655 0.00127 -0.00159 C70 1 0.619788 0.258221 0.255006 11.00000 0.02061 0.03812 = 0.02517 0.00490 -0.00316 0.00136 AFIX 43 H70 2 0.650444 0.202279 0.253090 11.00000 -1.20000 AFIX 0 C71 1 0.599822 0.302670 0.218087 11.00000 0.02368 0.03442 = 0.03733 -0.00413 -0.00402 -0.00131 AFIX 43 H71 2 0.617229 0.277668 0.191226 11.00000 -1.20000 AFIX 0 C72 1 0.554157 0.384178 0.220195 11.00000 0.02626 0.05107 = 0.03110 0.02110 -0.01020 -0.00769 AFIX 43 H72 2 0.537898 0.414706 0.194764 11.00000 -1.20000 AFIX 0 C73 1 0.531991 0.421497 0.260172 11.00000 0.03781 0.03966 = 0.04590 0.01780 -0.01400 0.00131 AFIX 43 H73 2 0.501793 0.477572 0.261903 11.00000 -1.20000 AFIX 0 C74 1 0.554370 0.376191 0.296685 11.00000 0.03210 0.02410 = 0.02661 -0.00926 0.00446 -0.00080 AFIX 43 H74 2 0.540984 0.402133 0.323577 11.00000 -1.20000 AFIX 0 C75 1 0.463753 0.162986 0.352661 11.00000 0.01210 0.04246 = 0.02497 -0.00047 -0.00355 -0.00823 C76 1 0.444876 0.101585 0.315357 11.00000 0.04562 0.03597 = 0.04744 0.00078 -0.00287 -0.01316 AFIX 137 H76A 2 0.364217 0.071785 0.318927 11.00000 -1.50000 H76B 2 0.514735 0.060994 0.314916 11.00000 -1.50000 H76C 2 0.443650 0.132859 0.288462 11.00000 -1.50000 AFIX 0 C77 1 0.350914 0.223703 0.352370 11.00000 0.02559 0.04846 = 0.02696 0.00896 -0.00092 0.00442 AFIX 137 H77A 2 0.346158 0.251808 0.324630 11.00000 -1.50000 H77B 2 0.362141 0.265733 0.374863 11.00000 -1.50000 H77C 2 0.272303 0.192386 0.357432 11.00000 -1.50000 AFIX 0 C78 1 0.465656 0.114395 0.394600 11.00000 0.02367 0.03815 = 0.03894 -0.00490 0.00513 0.00305 AFIX 137 H78A 2 0.470205 0.153937 0.418477 11.00000 -1.50000 H78B 2 0.539836 0.077318 0.395222 11.00000 -1.50000 H78C 2 0.388148 0.080739 0.397021 11.00000 -1.50000 AFIX 0 O51 3 0.599233 0.446794 0.425968 11.00000 0.02678 0.02658 = 0.03948 0.00757 0.00825 0.00317 O52 3 0.392905 0.461400 0.437677 11.00000 0.02859 0.03863 = 0.06499 0.01934 -0.00085 0.01403 O53 3 0.477085 0.217854 0.540165 11.00000 0.02306 0.03294 = 0.02853 -0.00190 -0.00516 0.00060 O54 3 0.691152 0.226034 0.546460 11.00000 0.01947 0.03139 = 0.03962 -0.00191 -0.00018 -0.00297 O55 3 0.622433 0.285842 0.386054 11.00000 0.01927 0.05371 = 0.02594 -0.00201 0.00447 -0.00659 SI51 4 0.614132 0.226033 0.344205 11.00000 0.02080 0.03254 = 0.01702 0.00191 -0.00029 -0.00310 HKLF 4 REM 2009src1074a in P2(1)2(1)2(1) REM R1 = 0.0791 for 2689 Fo > 4sig(Fo) and 0.0948 for all 3108 data REM 623 parameters refined using 0 restraints END WGHT 0.0321 14.9842 REM Highest difference peak 0.335, deepest hole -0.270, 1-sigma level 0.059 Q1 1 0.0481 0.2412 0.2047 11.00000 0.05 0.34 Q2 1 0.1817 0.2041 0.0020 11.00000 0.05 0.26 Q3 1 0.6158 0.3012 0.4195 11.00000 0.05 0.25 Q4 1 0.4887 0.2192 0.5026 11.00000 0.05 0.25 Q5 1 0.6178 0.2322 0.3059 11.00000 0.05 0.25 Q6 1 0.6853 0.2236 0.5012 11.00000 0.05 0.24 Q7 1 0.6250 0.0838 0.4790 11.00000 0.05 0.23 Q8 1 0.2614 0.0007 0.1478 11.00000 0.05 0.22 Q9 1 -0.0206 0.2247 0.0096 11.00000 0.05 0.22 Q10 1 0.0502 0.2029 0.0539 11.00000 0.05 0.22 Q11 1 0.0754 0.1683 0.0938 11.00000 0.05 0.21 Q12 1 -0.0554 0.2380 0.0566 11.00000 0.05 0.21 Q13 1 0.2948 0.3761 0.4773 11.00000 0.05 0.21 Q14 1 0.2165 0.2547 0.0832 11.00000 0.05 0.20 Q15 1 0.9488 -0.0551 0.3176 11.00000 0.05 0.20 Q16 1 0.1599 0.3818 0.3087 11.00000 0.05 0.20 Q17 1 -0.3077 0.0417 0.2583 11.00000 0.05 0.20 Q18 1 0.6344 0.1437 0.4096 11.00000 0.05 0.20 Q19 1 0.0688 0.1397 -0.1384 11.00000 0.05 0.20 Q20 1 -0.1161 0.2767 0.0917 11.00000 0.05 0.20