TITL 06skc0002p-1 in P-1 CELL 0.71073 8.7148 11.4826 16.9691 81.721 81.814 77.987 ZERR 2.00 0.0003 0.0003 0.0005 0.002 0.002 0.002 LATT 1 SFAC C H N O UNIT 60 100 8 24 MERG 2 OMIT -3.00 55.00 OMIT 0 2 4 OMIT 2 0 0 SHEL 7 0.77 HTAB N23 O8B HTAB N43 O31A EQIV_$1 -x+1, -y-1, -z+1 HTAB O1B O31B_$1 EQIV_$2 x+1, y, z HTAB N21 O8A_$2 EQIV_$3 -x+1, -y+1, -z HTAB O38B O8A_$3 EQIV_$4 x-1, y, z HTAB N41 O31B_$4 EQIV_$5 x, y+1, z HTAB O51A O58A_$5 EQIV_$6 x, y-1, z HTAB O58B O51B_$6 FMAP 2 CONF PLAN 5 SIZE 0.08 0.10 0.10 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.060400 0.536700 FVAR 0.50700 MOLE 1 C1 1 0.022180 -0.082319 0.422130 11.00000 0.01957 0.01491 = 0.01818 -0.00107 -0.00475 -0.00381 C2 1 0.107350 0.000589 0.362865 11.00000 0.01795 0.01771 = 0.01978 0.00261 -0.00178 -0.00393 AFIX 23 H2A 2 0.159420 -0.043151 0.317035 11.00000 -1.20000 H2B 2 0.191387 0.021002 0.388911 11.00000 -1.20000 AFIX 0 C3 1 0.004534 0.116312 0.330639 11.00000 0.01926 0.01797 = 0.02085 0.00318 -0.00225 -0.00444 AFIX 23 H3A 2 -0.040609 0.164612 0.375228 11.00000 -1.20000 H3B 2 -0.084044 0.097441 0.307356 11.00000 -1.20000 AFIX 0 C4 1 0.099553 0.189352 0.266448 11.00000 0.01929 0.01863 = 0.02249 0.00364 -0.00098 -0.00414 AFIX 23 H4A 2 0.182174 0.213871 0.291275 11.00000 -1.20000 H4B 2 0.153117 0.137844 0.224743 11.00000 -1.20000 AFIX 0 C5 1 -0.001839 0.300880 0.226850 11.00000 0.01895 0.01757 = 0.02035 0.00217 -0.00224 -0.00452 AFIX 23 H5A 2 -0.059314 0.350410 0.268904 11.00000 -1.20000 H5B 2 -0.081326 0.275990 0.199941 11.00000 -1.20000 AFIX 0 C6 1 0.092999 0.377290 0.165452 11.00000 0.01916 0.01704 = 0.02106 0.00196 -0.00122 -0.00397 AFIX 23 H6A 2 0.171137 0.403959 0.192287 11.00000 -1.20000 H6B 2 0.151622 0.327977 0.123517 11.00000 -1.20000 AFIX 0 C7 1 -0.012668 0.486596 0.126359 11.00000 0.01685 0.01591 = 0.01874 0.00020 -0.00173 -0.00371 AFIX 23 H7A 2 -0.083812 0.458334 0.095905 11.00000 -1.20000 H7B 2 -0.079655 0.529632 0.169369 11.00000 -1.20000 AFIX 0 C8 1 0.070581 0.575577 0.070156 11.00000 0.01829 0.01261 = 0.01710 -0.00025 -0.00298 -0.00323 O1A 4 -0.115704 -0.058846 0.448998 11.00000 0.01781 0.02166 = 0.02904 0.00284 0.00004 -0.00334 O1B 4 0.117276 -0.186109 0.441070 11.00000 0.01805 0.01645 = 0.02871 0.00637 -0.00004 -0.00368 AFIX 147 H1 2 0.065453 -0.232422 0.471320 11.00000 0.04750 AFIX 0 O8A 4 -0.018862 0.667076 0.037653 11.00000 0.01807 0.01792 = 0.02848 0.00676 -0.00271 -0.00339 O8B 4 0.217938 0.558527 0.058397 11.00000 0.01606 0.01804 = 0.03011 0.00172 -0.00258 -0.00402 MOLE 2 C22 1 0.574694 0.659496 0.032000 11.00000 0.01996 0.02138 = 0.02126 -0.00032 -0.00160 -0.00479 AFIX 43 H22 2 0.613030 0.577655 0.024512 11.00000 -1.20000 AFIX 0 C24 1 0.415285 0.831595 0.049641 11.00000 0.02109 0.01969 = 0.02320 -0.00233 -0.00118 -0.00168 AFIX 43 H24 2 0.321844 0.890602 0.056709 11.00000 -1.20000 AFIX 0 C25 1 0.565795 0.847602 0.046501 11.00000 0.02367 0.02093 = 0.02559 -0.00249 -0.00215 -0.00702 AFIX 43 H25 2 0.598008 0.920253 0.051001 11.00000 -1.20000 AFIX 0 N21 3 0.662966 0.739336 0.035613 11.00000 0.01493 0.02571 = 0.02355 -0.00138 -0.00140 -0.00436 AFIX 43 H21 2 0.766801 0.725158 0.031671 11.00000 0.03065 AFIX 0 N23 3 0.424296 0.712864 0.040567 11.00000 0.01707 0.02062 = 0.02180 0.00102 -0.00260 -0.00543 AFIX 43 H23 2 0.343259 0.678218 0.040485 11.00000 0.04896 AFIX 0 MOLE 3 C31 1 0.941416 -0.574519 0.429492 11.00000 0.01738 0.01343 = 0.01816 -0.00081 -0.00210 -0.00379 C32 1 1.028577 -0.488510 0.372769 11.00000 0.01586 0.01719 = 0.01909 0.00031 -0.00055 -0.00593 AFIX 23 H32A 2 1.101644 -0.461587 0.402783 11.00000 -1.20000 H32B 2 1.093481 -0.532784 0.329781 11.00000 -1.20000 AFIX 0 C33 1 0.924237 -0.378432 0.334057 11.00000 0.01829 0.01609 = 0.02249 0.00248 -0.00202 -0.00441 AFIX 23 H33A 2 0.866765 -0.329249 0.376295 11.00000 -1.20000 H33B 2 0.844954 -0.404348 0.307590 11.00000 -1.20000 AFIX 0 C34 1 1.017807 -0.301474 0.272219 11.00000 0.01841 0.01644 = 0.02042 0.00224 -0.00170 -0.00421 AFIX 23 H34A 2 1.099451 -0.277818 0.298273 11.00000 -1.20000 H34B 2 1.072450 -0.349888 0.229053 11.00000 -1.20000 AFIX 0 C35 1 0.913955 -0.188905 0.235306 11.00000 0.01885 0.01861 = 0.02271 0.00335 -0.00121 -0.00415 AFIX 23 H35A 2 0.862945 -0.139119 0.278356 11.00000 -1.20000 H35B 2 0.829329 -0.212714 0.211625 11.00000 -1.20000 AFIX 0 C36 1 1.003603 -0.113175 0.170639 11.00000 0.01971 0.01632 = 0.02071 0.00111 -0.00011 -0.00444 AFIX 23 H36A 2 1.091357 -0.091808 0.193198 11.00000 -1.20000 H36B 2 1.049678 -0.160743 0.125792 11.00000 -1.20000 AFIX 0 C37 1 0.895755 0.000727 0.139126 11.00000 0.01847 0.01926 = 0.02355 0.00162 -0.00179 -0.00474 AFIX 23 H37A 2 0.811386 -0.021944 0.114574 11.00000 -1.20000 H37B 2 0.844558 0.044480 0.185084 11.00000 -1.20000 AFIX 0 C38 1 0.975975 0.084346 0.078436 11.00000 0.01923 0.01480 = 0.01742 -0.00083 -0.00353 -0.00404 O31A 4 0.794371 -0.556426 0.437872 11.00000 0.01503 0.01904 = 0.03048 0.00327 -0.00277 -0.00438 O31B 4 1.027220 -0.664448 0.465847 11.00000 0.01776 0.01721 = 0.02803 0.00628 -0.00408 -0.00380 O38A 4 1.114227 0.063089 0.051006 11.00000 0.01855 0.02044 = 0.02918 0.00451 0.00082 -0.00284 O38B 4 0.878159 0.185957 0.058424 11.00000 0.01892 0.01699 = 0.02774 0.00625 0.00019 -0.00267 AFIX 147 H38 2 0.927106 0.231102 0.025361 11.00000 0.05792 AFIX 0 MOLE 4 C42 1 0.433872 -0.646306 0.467526 11.00000 0.01961 0.01907 = 0.02319 -0.00230 -0.00091 -0.00289 AFIX 43 H42 2 0.399856 -0.562593 0.469873 11.00000 -1.20000 AFIX 0 C44 1 0.585357 -0.823712 0.458872 11.00000 0.01989 0.01800 = 0.02307 -0.00245 -0.00195 -0.00285 AFIX 43 H44 2 0.676229 -0.885602 0.454222 11.00000 -1.20000 AFIX 0 C45 1 0.432826 -0.835962 0.464884 11.00000 0.02148 0.01953 = 0.02471 -0.00225 -0.00129 -0.00600 AFIX 43 H45 2 0.396357 -0.908471 0.465223 11.00000 -1.20000 AFIX 0 N41 3 0.340654 -0.724349 0.470397 11.00000 0.01391 0.02370 = 0.02243 -0.00112 -0.00113 -0.00499 AFIX 43 H41 2 0.236770 -0.707541 0.475067 11.00000 0.03904 AFIX 0 N43 3 0.582843 -0.704116 0.460822 11.00000 0.01547 0.02019 = 0.02324 0.00058 -0.00216 -0.00537 AFIX 43 H43 2 0.666385 -0.671241 0.458074 11.00000 0.03622 AFIX 0 MOLE 5 C51 1 0.508955 -0.071414 0.285704 11.00000 0.01784 0.01882 = 0.02494 -0.00589 -0.00108 -0.00281 C52 1 0.497056 -0.195189 0.325814 11.00000 0.02000 0.01823 = 0.02117 -0.00157 -0.00133 -0.00302 AFIX 23 H52A 2 0.407021 -0.188769 0.368730 11.00000 -1.20000 H52B 2 0.594239 -0.229442 0.351561 11.00000 -1.20000 AFIX 0 C53 1 0.474989 -0.281422 0.270110 11.00000 0.02419 0.01656 = 0.02416 -0.00092 -0.00182 -0.00574 AFIX 23 H53A 2 0.568551 -0.293786 0.229488 11.00000 -1.20000 H53B 2 0.381451 -0.246095 0.241661 11.00000 -1.20000 AFIX 0 C54 1 0.452803 -0.401986 0.316523 11.00000 0.02068 0.01861 = 0.02360 -0.00115 -0.00062 -0.00744 AFIX 23 H54A 2 0.359284 -0.388715 0.357092 11.00000 -1.20000 H54B 2 0.546087 -0.436028 0.345416 11.00000 -1.20000 AFIX 0 C55 1 0.430940 -0.492947 0.263716 11.00000 0.01749 0.01899 = 0.02472 -0.00115 -0.00118 -0.00547 AFIX 23 H55A 2 0.392203 -0.560444 0.298268 11.00000 -1.20000 H55B 2 0.349364 -0.454379 0.228142 11.00000 -1.20000 AFIX 0 C56 1 0.582065 -0.541904 0.212629 11.00000 0.01795 0.01785 = 0.02915 0.00047 -0.00243 -0.00502 AFIX 23 H56B 2 0.660767 -0.586147 0.248327 11.00000 -1.20000 H56A 2 0.625492 -0.473903 0.181431 11.00000 -1.20000 AFIX 0 C57 1 0.558333 -0.625237 0.154840 11.00000 0.02174 0.01857 = 0.02467 -0.00066 0.00157 -0.00632 AFIX 23 H57A 2 0.464032 -0.587405 0.127566 11.00000 -1.20000 H57B 2 0.650678 -0.633904 0.113283 11.00000 -1.20000 AFIX 0 C58 1 0.537679 -0.748014 0.193907 11.00000 0.01863 0.02001 = 0.02453 -0.00491 0.00034 -0.00271 O51A 4 0.552095 -0.005709 0.333238 11.00000 0.04352 0.01965 = 0.02740 -0.00185 -0.00939 -0.01118 AFIX 147 H51 2 0.554927 0.063153 0.309099 11.00000 0.08810 AFIX 0 O51B 4 0.478922 -0.033847 0.217435 11.00000 0.03771 0.02043 = 0.02554 -0.00085 -0.00653 -0.00957 O58B 4 0.483373 -0.809329 0.147672 11.00000 0.03278 0.01791 = 0.02650 -0.00053 -0.00566 -0.00877 AFIX 147 H58B 2 0.485422 -0.879833 0.169859 11.00000 -1.50000 AFIX 0 O58A 4 0.571740 -0.788097 0.261212 11.00000 0.05205 0.02079 = 0.02779 0.00089 -0.01249 -0.01252 HKLF 4 REM 06skc0002p-1 in P-1 REM R1 = 0.0524 for 4927 Fo > 4sig(Fo) and 0.0908 for all 7472 data REM 426 parameters refined using 0 restraints END WGHT 0.0606 0.5334 REM Highest difference peak 0.309, deepest hole -0.302, 1-sigma level 0.057 Q1 1 0.0231 0.5316 0.0996 11.00000 0.05 0.31 Q2 1 0.9841 -0.5360 0.3958 11.00000 0.05 0.28 Q3 1 0.4253 -0.2172 0.2293 11.00000 0.05 0.28 Q4 1 0.9762 -0.3386 0.3064 11.00000 0.05 0.27 Q5 1 0.0537 -0.0413 0.3802 11.00000 0.05 0.26