TITL 04sjc002 in P2(1)/c CELL 0.71073 8.5627 10.4508 35.5429 90.000 94.294 90.000 ZERR 4.00 0.0002 0.0006 0.0017 0.000 0.003 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O S PD UNIT 132 132 12 24 12 4 MERG 2 FMAP 2 PLAN 10 SIZE 0.01 0.08 0.10 ACTA BOND $H L.S. 4 TEMP -173.00 WGHT 0.035800 EXTI 0.015972 FVAR 0.45708 C1 1 0.930746 0.229661 0.206218 11.00000 0.02212 0.02715 = 0.01796 -0.00291 -0.00137 -0.00248 AFIX 23 H1A 2 1.043575 0.209325 0.205385 11.00000 -1.20000 H1B 2 0.920453 0.324146 0.206627 11.00000 -1.20000 AFIX 0 C2 1 0.845385 0.180328 0.171179 11.00000 0.02245 0.01634 = 0.02154 -0.00299 0.00038 0.00000 C3 1 0.785090 0.177850 0.138525 11.00000 0.02131 0.01458 = 0.02207 0.00008 0.00215 -0.00171 C4 1 0.729066 0.231240 0.101747 11.00000 0.02693 0.01719 = 0.01965 -0.00074 -0.00363 -0.00018 AFIX 23 H4A 2 0.809784 0.290326 0.093178 11.00000 -1.20000 H4B 2 0.633088 0.282061 0.104873 11.00000 -1.20000 AFIX 0 C5 1 0.558759 0.049516 0.079485 11.00000 0.01819 0.01900 = 0.01951 0.00269 -0.00187 -0.00230 AFIX 23 H5A 2 0.528016 -0.000819 0.056455 11.00000 -1.20000 H5B 2 0.468445 0.104025 0.084984 11.00000 -1.20000 AFIX 0 C6 1 0.593430 -0.039092 0.111275 11.00000 0.01437 0.01984 = 0.01811 -0.00053 -0.00150 -0.00131 C7 1 0.586814 -0.136139 0.130537 11.00000 0.01804 0.02166 = 0.01782 -0.00182 -0.00245 -0.00278 C8 1 0.548375 -0.268901 0.142471 11.00000 0.02620 0.02194 = 0.02109 0.00464 -0.00392 -0.00716 AFIX 23 H8A 2 0.455377 -0.265126 0.157466 11.00000 -1.20000 H8B 2 0.519431 -0.320460 0.119577 11.00000 -1.20000 AFIX 0 C9 1 0.715759 -0.283895 0.203063 11.00000 0.03181 0.02308 = 0.01495 0.00291 0.00040 0.00034 AFIX 23 H9A 2 0.801729 -0.336449 0.215269 11.00000 -1.20000 H9B 2 0.623348 -0.294882 0.217980 11.00000 -1.20000 AFIX 0 C10 1 0.764304 -0.147425 0.205458 11.00000 0.02622 0.02565 = 0.01393 0.00219 -0.00042 0.00190 C11 1 0.818062 -0.046855 0.219702 11.00000 0.02613 0.02043 = 0.01423 0.00221 -0.00201 0.00469 C12 1 0.901289 0.039925 0.247522 11.00000 0.02887 0.02173 = 0.02053 -0.00175 -0.00506 0.00555 AFIX 23 H12A 2 1.015165 0.022379 0.247655 11.00000 -1.20000 H12B 2 0.868585 0.018230 0.272932 11.00000 -1.20000 AFIX 0 C13 1 0.571684 0.258371 0.222588 11.00000 0.02091 0.02196 = 0.01894 -0.00139 0.00233 0.00164 C14 1 0.477415 0.152419 0.214532 11.00000 0.02377 0.02000 = 0.01962 0.00169 0.00317 0.00118 AFIX 43 H14 2 0.494970 0.074683 0.228137 11.00000 -1.20000 AFIX 0 C15 1 0.356889 0.161978 0.186222 11.00000 0.02208 0.02371 = 0.02278 -0.00485 0.00394 -0.00429 AFIX 43 H15 2 0.291093 0.089946 0.180736 11.00000 -1.20000 AFIX 0 C16 1 0.329974 0.274067 0.165712 11.00000 0.02065 0.03329 = 0.01943 0.00198 0.00280 0.00345 C17 1 0.198899 0.286292 0.135220 11.00000 0.02768 0.04858 = 0.02457 0.00440 -0.00050 -0.00220 AFIX 137 H17A 2 0.242661 0.304957 0.111069 11.00000 -1.50000 H17B 2 0.128785 0.356087 0.141561 11.00000 -1.50000 H17C 2 0.139783 0.205804 0.133149 11.00000 -1.50000 AFIX 0 C18 1 0.428572 0.378897 0.174159 11.00000 0.03092 0.02590 = 0.03047 0.01003 -0.00148 -0.00047 AFIX 43 H18 2 0.412986 0.456169 0.160219 11.00000 -1.20000 AFIX 0 C19 1 0.548548 0.371490 0.202565 11.00000 0.02881 0.01950 = 0.03103 0.00258 0.00157 -0.00354 AFIX 43 H19 2 0.614358 0.443368 0.208258 11.00000 -1.20000 AFIX 0 C20 1 0.516341 0.297846 0.028029 11.00000 0.02175 0.01777 = 0.01392 0.00305 0.00138 -0.00033 C21 1 0.367469 0.249148 0.017945 11.00000 0.02307 0.01949 = 0.01287 0.00100 -0.00171 -0.00082 AFIX 43 H21 2 0.355345 0.165405 0.007628 11.00000 -1.20000 AFIX 0 C22 1 0.236804 0.324442 0.023143 11.00000 0.02250 0.02651 = 0.01694 0.00347 -0.00198 -0.00052 AFIX 43 H22 2 0.134895 0.292234 0.015999 11.00000 -1.20000 AFIX 0 C23 1 0.253648 0.447145 0.038778 11.00000 0.03021 0.02023 = 0.01467 0.00519 0.00126 0.00602 C24 1 0.110797 0.525272 0.046835 11.00000 0.03731 0.03218 = 0.02649 0.00104 0.00408 0.01024 AFIX 137 H24A 2 0.104485 0.601201 0.030533 11.00000 -1.50000 H24B 2 0.119242 0.552074 0.073384 11.00000 -1.50000 H24C 2 0.016142 0.473141 0.041806 11.00000 -1.50000 AFIX 0 C25 1 0.402937 0.494038 0.047437 11.00000 0.03704 0.01590 = 0.01749 -0.00125 -0.00285 0.00185 AFIX 43 H25 2 0.415516 0.578520 0.057180 11.00000 -1.20000 AFIX 0 C26 1 0.535326 0.420808 0.042265 11.00000 0.02756 0.02042 = 0.01575 0.00175 -0.00252 -0.00369 AFIX 43 H26 2 0.637290 0.454592 0.048402 11.00000 -1.20000 AFIX 0 C27 1 0.911737 -0.286135 0.118147 11.00000 0.02669 0.01799 = 0.02014 -0.00239 0.00155 0.00356 C28 1 1.038239 -0.221726 0.136066 11.00000 0.02576 0.02720 = 0.02469 -0.00185 -0.00473 0.00422 AFIX 43 H28 2 1.077932 -0.245818 0.160784 11.00000 -1.20000 AFIX 0 C29 1 1.106015 -0.121673 0.117416 11.00000 0.02018 0.03208 = 0.03471 -0.00760 -0.00099 -0.00566 AFIX 43 H29 2 1.193601 -0.077904 0.129430 11.00000 -1.20000 AFIX 0 C30 1 1.048222 -0.084399 0.081554 11.00000 0.02129 0.02345 = 0.02879 -0.00156 0.00912 0.00313 C31 1 1.116231 0.026828 0.061526 11.00000 0.02593 0.03380 = 0.04374 -0.00255 0.01322 -0.00439 AFIX 137 H31A 2 1.203868 0.063225 0.077445 11.00000 -1.50000 H31B 2 1.035274 0.092403 0.056469 11.00000 -1.50000 H31C 2 1.153965 -0.002509 0.037587 11.00000 -1.50000 AFIX 0 C32 1 0.923280 -0.151441 0.063929 11.00000 0.02788 0.02405 = 0.02013 -0.00251 0.00475 0.00274 AFIX 43 H32 2 0.884380 -0.127790 0.039113 11.00000 -1.20000 AFIX 0 C33 1 0.854516 -0.251693 0.081732 11.00000 0.02829 0.01706 = 0.01871 -0.00185 -0.00253 0.00213 AFIX 43 H33 2 0.768962 -0.296923 0.069329 11.00000 -1.20000 AFIX 0 N1 3 0.876437 0.178172 0.241324 11.00000 0.02443 0.01808 = 0.01865 -0.00374 0.00009 -0.00024 N2 3 0.693403 0.132996 0.071995 11.00000 0.01855 0.01521 = 0.01592 0.00003 -0.00042 -0.00096 N3 3 0.676212 -0.335337 0.165034 11.00000 0.03171 0.01547 = 0.01877 0.00281 -0.00454 -0.00236 O1 4 0.680250 0.171684 0.288640 11.00000 0.02917 0.03682 = 0.01858 0.00109 0.00276 -0.00023 O2 4 0.774526 0.379779 0.266350 11.00000 0.02907 0.02173 = 0.03210 -0.01153 -0.00118 -0.00166 O3 4 0.818746 0.270344 0.025877 11.00000 0.02184 0.02698 = 0.02609 0.00401 0.00551 -0.00376 O4 4 0.646854 0.091134 0.003304 11.00000 0.02685 0.02248 = 0.01828 -0.00301 0.00307 0.00243 O5 4 0.729677 -0.482039 0.113852 11.00000 0.05111 0.01659 = 0.02626 -0.00393 -0.00512 -0.00653 O6 4 0.919096 -0.462018 0.170011 11.00000 0.04797 0.02176 = 0.02342 0.00428 -0.00376 0.00935 S1 5 0.727410 0.250640 0.258387 11.00000 0.02218 0.02188 = 0.01833 -0.00415 0.00003 -0.00024 S2 5 0.680217 0.194887 0.028873 11.00000 0.01917 0.01855 = 0.01636 0.00088 0.00248 -0.00109 S3 5 0.812406 -0.404298 0.142026 11.00000 0.03634 0.01496 = 0.01853 -0.00024 -0.00356 0.00022 PD1 6 0.733109 -0.002535 0.162712 11.00000 0.01945 0.01563 = 0.01446 -0.00026 -0.00104 0.00046 HKLF 4 REM 04sjc002 in P2(1)/c REM R1 = 0.0387 for 5781 Fo > 4sig(Fo) and 0.0460 for all 6374 data REM 419 parameters refined using 0 restraints END WGHT 0.0560 2.9149 REM Highest difference peak 0.724, deepest hole -0.732, 1-sigma level 0.189 Q1 1 0.7359 -0.3894 0.1539 11.00000 0.05 0.72 Q2 1 0.7050 0.1738 0.0499 11.00000 0.05 0.63 Q3 1 0.7975 0.4064 0.2728 11.00000 0.05 0.61 Q4 1 0.5367 -0.3598 0.0813 11.00000 0.05 0.59 Q5 1 0.5965 -0.3671 0.1082 11.00000 0.05 0.58 Q6 1 0.6424 -0.3652 0.0931 11.00000 0.05 0.58 Q7 1 0.6354 -0.4495 0.1213 11.00000 0.05 0.57 Q8 1 1.1412 0.0597 0.2184 11.00000 0.05 0.57 Q9 1 1.0631 -0.0433 0.0722 11.00000 0.05 0.56 Q10 1 0.7823 0.2203 0.0295 11.00000 0.05 0.56