TITL 06skc0067p-1 in P-1 CELL 0.71073 8.1621 9.3259 21.3026 86.922 88.863 87.350 ZERR 8.00 0.0006 0.0005 0.0012 0.004 0.003 0.004 LATT 1 SFAC C H N O UNIT 48 88 8 40 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 HTAB N24 O74A HTAB O31A O1B HTAB O31A O1A HTAB O34B O51A HTAB O41 O61 HTAB N64 O74B HTAB N64 O4B HTAB O4A O74B EQIV_$1 -x+2, -y, -z HTAB N24 O31A_$1 HTAB N84 O51B_$1 HTAB N84 O34B_$1 EQIV_$2 -x+2, -y+1, -z HTAB N24 O4B_$2 HTAB N64 O31B_$2 EQIV_$3 x+1, y, z HTAB O21 O81_$3 EQIV_$4 x-1, y, z HTAB N44 O71A_$4 HTAB O61 O74A_$4 EQIV_$5 x-1, y+1, z+1 HTAB N44 O51B_$5 EQIV_$6 -x+1, -y, -z HTAB N44 O34A_$6 EQIV_$7 x, y+1, z HTAB N64 O1A_$7 EQIV_$8 x, y-2, z-1 HTAB O54A O71A_$8 HTAB O54A O71B_$8 EQIV_$9 -x+2, -y-1, -z HTAB N84 O54B_$9 EQIV_$10 x, y-1, z HTAB N84 O71B_$10 HTAB O81 O71B_$10 MPLA C71 O71A O71B MPLA C74 O74A O74B FMAP 2 PLAN 10 SIZE 0.01 0.08 0.12 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.048200 14.139200 FVAR 0.48965 MOLE 1 C1 1 0.840990 0.078393 -0.034657 11.00000 0.01733 0.01717 = 0.01821 -0.00359 -0.00187 -0.00258 C2 1 0.843305 0.189157 0.012979 11.00000 0.01950 0.01963 = 0.01528 -0.00533 -0.00281 -0.00326 AFIX 43 H2 2 0.845808 0.158163 0.056179 11.00000 -1.20000 AFIX 0 C3 1 0.842048 0.328606 -0.001894 11.00000 0.02024 0.01887 = 0.01443 -0.00309 0.00263 -0.00535 AFIX 43 H3 2 0.839817 0.358371 -0.045235 11.00000 -1.20000 AFIX 0 C4 1 0.843865 0.441152 0.044012 11.00000 0.00977 0.01683 = 0.00965 -0.00288 0.00138 -0.00300 O1A 4 0.793734 -0.043623 -0.019854 11.00000 0.03210 0.01210 = 0.01918 0.00089 0.00281 -0.00371 O1B 4 0.891787 0.117260 -0.090554 11.00000 0.03298 0.01612 = 0.01385 -0.00346 0.00694 -0.00326 O4A 4 0.902951 0.398436 0.098726 11.00000 0.03426 0.01194 = 0.01267 -0.00297 -0.00526 0.00219 AFIX 147 H4A 2 0.888980 0.464721 0.123743 11.00000 -1.50000 AFIX 0 O4B 4 0.794043 0.566342 0.030506 11.00000 0.03461 0.01599 = 0.01722 -0.00293 -0.00347 0.00284 MOLE 2 C22 1 1.513469 0.298083 0.155350 11.00000 0.02563 0.02919 = 0.03467 0.00551 -0.00926 -0.00174 AFIX 23 H22A 2 1.634797 0.296215 0.152931 11.00000 -1.20000 H22B 2 1.474783 0.373443 0.183856 11.00000 -1.20000 AFIX 0 C23 1 1.442025 0.327237 0.090787 11.00000 0.01348 0.03542 = 0.03237 0.00793 0.00908 0.00469 AFIX 23 H23A 2 1.471806 0.423700 0.073875 11.00000 -1.20000 H23B 2 1.488054 0.255278 0.061971 11.00000 -1.20000 AFIX 0 N24 3 1.261723 0.320022 0.094329 11.00000 0.02338 0.01835 = 0.01928 -0.00211 -0.00237 0.00567 AFIX 137 H24A 2 1.234648 0.233665 0.112585 11.00000 -1.50000 H24B 2 1.220487 0.329945 0.054878 11.00000 -1.50000 H24C 2 1.218913 0.392010 0.117706 11.00000 -1.50000 AFIX 0 O21 4 1.458837 0.163181 0.177224 11.00000 0.03997 0.02230 = 0.03479 0.00904 -0.00905 -0.00333 AFIX 147 H21 2 1.511628 0.133968 0.209229 11.00000 -1.50000 AFIX 0 MOLE 3 C31 1 1.041975 -0.108275 -0.186867 11.00000 0.02674 0.01400 = 0.01020 0.00097 -0.00276 0.00188 C32 1 1.044996 -0.222464 -0.233992 11.00000 0.02212 0.01264 = 0.01602 -0.00353 0.00491 -0.00361 AFIX 43 H32 2 1.147627 -0.266855 -0.245371 11.00000 -1.20000 AFIX 0 C33 1 0.911122 -0.263846 -0.260304 11.00000 0.02084 0.01300 = 0.01209 0.00117 0.00308 -0.00125 AFIX 43 H33 2 0.807961 -0.222751 -0.247503 11.00000 -1.20000 AFIX 0 C34 1 0.915138 -0.371781 -0.308996 11.00000 0.02255 0.01699 = 0.01212 0.00347 0.00791 -0.00129 O31A 4 0.900072 -0.079791 -0.161679 11.00000 0.02363 0.01820 = 0.01973 -0.01318 0.00072 -0.00302 AFIX 147 H31A 2 0.907369 -0.013595 -0.136789 11.00000 -1.50000 AFIX 0 O31B 4 1.168940 -0.049658 -0.176352 11.00000 0.01890 0.02507 = 0.02393 -0.00689 -0.00230 -0.00369 O34A 4 0.789006 -0.413302 -0.330048 11.00000 0.02779 0.02513 = 0.02299 -0.00591 -0.00241 -0.00422 O34B 4 1.063231 -0.415859 -0.326068 11.00000 0.03006 0.01937 = 0.01870 -0.01097 0.00335 0.00260 AFIX 147 H34B 2 1.057271 -0.480555 -0.351777 11.00000 -1.50000 AFIX 0 MOLE 4 C42 1 0.530637 0.719111 0.347406 11.00000 0.02210 0.02424 = 0.03342 -0.00059 0.00195 -0.00622 AFIX 23 H42A 2 0.465387 0.795949 0.324125 11.00000 -1.20000 H42B 2 0.642943 0.752189 0.352371 11.00000 -1.20000 AFIX 0 C43 1 0.452512 0.685644 0.410915 11.00000 0.02086 0.02570 = 0.02275 -0.00268 -0.00117 -0.00230 AFIX 23 H43A 2 0.513613 0.603489 0.432335 11.00000 -1.20000 H43B 2 0.458299 0.769731 0.437112 11.00000 -1.20000 AFIX 0 N44 3 0.278295 0.649839 0.404344 11.00000 0.02107 0.01662 = 0.01528 0.00199 0.00078 -0.00032 AFIX 137 H44A 2 0.218097 0.730514 0.391821 11.00000 -1.50000 H44B 2 0.238663 0.614459 0.442000 11.00000 -1.50000 H44C 2 0.271479 0.582626 0.375191 11.00000 -1.50000 AFIX 0 O41 4 0.535825 0.591176 0.314275 11.00000 0.05359 0.02291 = 0.02746 -0.00448 0.00789 -0.00369 AFIX 147 H41 2 0.549940 0.611415 0.275705 11.00000 -1.50000 AFIX 0 MOLE 5 C51 1 1.141017 -0.577246 -0.457602 11.00000 0.01876 0.02000 = 0.01671 -0.00365 -0.00413 0.00188 C52 1 1.151037 -0.686598 -0.504575 11.00000 0.02290 0.01539 = 0.00701 -0.00479 -0.00203 0.00140 AFIX 43 H52 2 1.152590 -0.656217 -0.547860 11.00000 -1.20000 AFIX 0 C53 1 1.158059 -0.827055 -0.488947 11.00000 0.02049 0.01454 = 0.01216 -0.00292 0.00147 0.00009 AFIX 43 H53 2 1.152971 -0.856451 -0.445584 11.00000 -1.20000 AFIX 0 C54 1 1.173272 -0.939400 -0.535110 11.00000 0.01958 0.00919 = 0.01673 0.00157 0.00460 -0.00655 O51A 4 1.078362 -0.610557 -0.403762 11.00000 0.02860 0.01748 = 0.01263 -0.00456 0.00525 -0.00614 O51B 4 1.195546 -0.454037 -0.472733 11.00000 0.02851 0.01659 = 0.01638 -0.00182 -0.00069 -0.00701 O54A 4 1.118979 -0.900820 -0.590666 11.00000 0.03210 0.01573 = 0.01353 -0.00623 -0.00105 -0.00130 AFIX 147 H54A 2 1.116928 -0.973272 -0.612375 11.00000 -1.50000 AFIX 0 O54B 4 1.232714 -1.060624 -0.521228 11.00000 0.04439 0.01379 = 0.02021 -0.00051 0.00446 0.00309 MOLE 6 C62 1 0.487173 0.827289 0.170198 11.00000 0.03315 0.01780 = 0.03668 0.00315 -0.00115 0.00062 AFIX 23 H62A 2 0.550370 0.877918 0.200704 11.00000 -1.20000 H62B 2 0.371415 0.863552 0.172610 11.00000 -1.20000 AFIX 0 C63 1 0.555881 0.857751 0.103951 11.00000 0.02517 0.03589 = 0.02277 0.00318 -0.00535 -0.00521 AFIX 23 H63A 2 0.505250 0.794247 0.074778 11.00000 -1.20000 H63B 2 0.526248 0.958488 0.090111 11.00000 -1.20000 AFIX 0 N64 3 0.736167 0.834523 0.100691 11.00000 0.02281 0.01394 = 0.02453 -0.00404 0.00176 -0.00288 AFIX 137 H64A 2 0.783348 0.894514 0.126626 11.00000 -1.50000 H64B 2 0.772271 0.853033 0.060511 11.00000 -1.50000 H64C 2 0.763866 0.741722 0.112929 11.00000 -1.50000 AFIX 0 O61 4 0.496948 0.675782 0.185889 11.00000 0.02891 0.02270 = 0.03863 0.00920 0.00090 -0.00265 AFIX 147 H61 2 0.406661 0.640621 0.178785 11.00000 -1.50000 AFIX 0 MOLE 7 C71 1 0.976489 0.885403 0.317526 11.00000 0.02125 0.01147 = 0.01175 0.00326 0.00612 -0.00371 C72 1 0.958679 0.779572 0.268192 11.00000 0.01776 0.01574 = 0.01688 0.00227 0.00196 -0.00304 AFIX 43 H72 2 0.851416 0.753068 0.258537 11.00000 -1.20000 AFIX 0 C73 1 1.084042 0.721060 0.237364 11.00000 0.02122 0.01699 = 0.01674 -0.00475 -0.00061 -0.00413 AFIX 43 H73 2 1.191134 0.746293 0.247921 11.00000 -1.20000 AFIX 0 C74 1 1.068673 0.618144 0.187148 11.00000 0.01938 0.01376 = 0.01226 -0.00144 0.00017 0.00018 O71A 4 1.121144 0.898564 0.338520 11.00000 0.02073 0.01816 = 0.01446 -0.00514 0.00228 -0.00123 O71B 4 0.853341 0.957795 0.334362 11.00000 0.02565 0.01944 = 0.01759 -0.00750 0.00137 0.00413 O74A 4 1.195462 0.560156 0.165006 11.00000 0.02469 0.01904 = 0.01615 -0.00643 0.00018 0.00680 O74B 4 0.922409 0.592282 0.171747 11.00000 0.02391 0.01535 = 0.01830 -0.00523 -0.00253 -0.00270 MOLE 8 C82 1 0.505361 0.127270 0.352498 11.00000 0.01782 0.04124 = 0.03165 -0.00593 0.00495 -0.00120 AFIX 23 H82A 2 0.514866 0.039707 0.380826 11.00000 -1.20000 H82B 2 0.387225 0.150116 0.345586 11.00000 -1.20000 AFIX 0 C83 1 0.575816 0.247090 0.383403 11.00000 0.02684 0.02793 = 0.02848 -0.00097 -0.00304 0.00670 AFIX 23 H83A 2 0.504349 0.272979 0.419534 11.00000 -1.20000 H83B 2 0.577471 0.331793 0.353360 11.00000 -1.20000 AFIX 0 N84 3 0.745546 0.212787 0.406151 11.00000 0.03022 0.02275 = 0.01573 -0.00211 0.00025 -0.00761 AFIX 137 H84A 2 0.741940 0.148996 0.439954 11.00000 -1.50000 H84B 2 0.790707 0.294768 0.417484 11.00000 -1.50000 H84C 2 0.807527 0.173671 0.374891 11.00000 -1.50000 AFIX 0 O81 4 0.583439 0.098211 0.293621 11.00000 0.03082 0.04397 = 0.02650 0.00093 -0.00185 0.00958 AFIX 147 H81 2 0.664919 0.041154 0.299721 11.00000 -1.50000 HKLF 5 REM 06skc0067p-1 in P-1 REM R1 = 0.1472 for 15565 Fo > 4sig(Fo) and 0.2172 for all 23933 data REM 445 parameters refined using 0 restraints END WGHT 0.0481 14.1127 REM Highest difference peak 0.838, deepest hole -0.631, 1-sigma level 0.153 Q1 1 1.1717 -0.4208 -0.3113 11.00000 0.05 0.61 Q2 1 0.7075 0.6371 0.4091 11.00000 0.05 0.61 Q3 1 0.8827 -0.2996 -0.3033 11.00000 0.05 0.60 Q4 1 0.5840 0.7512 0.2056 11.00000 0.05 0.59 Q5 1 1.5230 0.4979 0.1574 11.00000 0.05 0.59 Q6 1 1.7626 0.2816 0.1604 11.00000 0.05 0.59 Q7 1 1.0661 -0.1323 -0.1199 11.00000 0.05 0.58 Q8 1 0.5634 0.7639 0.0717 11.00000 0.05 0.57 Q9 1 1.0828 -0.9201 -0.4404 11.00000 0.05 0.56 Q10 1 1.2640 -0.5871 -0.4736 11.00000 0.05 0.56