TITL 06skc0064p-1 in P-1 CELL 0.71069 9.2652 10.5292 10.5973 105.472 99.121 93.957 ZERR 4.00 0.0006 0.0010 0.0010 0.045 0.005 0.005 LATT 1 SFAC C H N O UNIT 32 60 4 16 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 HTAB N21 O31A EQIV_$1 -x+2, -y-2, -z+1 HTAB O4A O31A_$1 EQIV_$2 -x+1, -y-2, -z+1 HTAB N21 O1A_$2 EQIV_$3 -x+1, -y-1, -z+1 HTAB N21 O34B_$3 HTAB O34A O1B_$3 EQIV_$4 x-1, y, z-1 HTAB N41A O4B_$4 HTAB N41A O31B_$4 HTAB N41B O4B_$4 HTAB N41B O31B_$4 EQIV_$6 -x+1, -y-1, -z HTAB N41A O34A_$6 HTAB N41B O34A_$6 EQIV_$7 x, y, z-1 HTAB N41A O1A_$7 HTAB N41B O1A_$7 FMAP 2 PLAN 10 SIZE 0.13 0.15 0.18 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.086200 0.159100 FVAR 0.85971 0.46676 MOLE 1 C1 1 0.591794 -0.894864 0.633809 11.00000 0.02315 0.02504 = 0.02947 0.00354 0.00099 0.00478 C2 1 0.701244 -0.992482 0.623756 11.00000 0.02317 0.02425 = 0.03473 0.00843 0.00496 0.00387 AFIX 43 H2 2 0.667948 -1.082371 0.614809 11.00000 -1.20000 AFIX 0 C3 1 0.842090 -0.960452 0.626644 11.00000 0.02392 0.02450 = 0.04026 0.01180 0.00591 0.00637 AFIX 43 H3 2 0.876258 -0.870272 0.637807 11.00000 -1.20000 AFIX 0 C4 1 0.949447 -1.059229 0.613205 11.00000 0.02198 0.02754 = 0.04392 0.01542 0.01172 0.00636 O1A 4 0.473530 -0.921634 0.667399 11.00000 0.01898 0.03110 = 0.04573 0.01032 0.00850 0.00490 O1B 4 0.627376 -0.789009 0.604030 11.00000 0.02291 0.02542 = 0.04453 0.01320 0.00707 0.00619 O4A 4 0.894384 -1.179126 0.553250 11.00000 0.02093 0.02508 = 0.05682 0.01223 0.00932 0.00862 AFIX 147 H4 2 0.962173 -1.228207 0.547096 11.00000 -1.50000 AFIX 0 O4B 4 1.082209 -1.023743 0.654813 11.00000 0.01868 0.03210 = 0.06420 0.01509 0.00540 0.00696 MOLE 2 C22 1 0.654526 -0.856986 0.179772 11.00000 0.03134 0.04188 = 0.03589 0.00417 0.00588 0.00868 AFIX 23 H22A 2 0.558410 -0.901153 0.125161 11.00000 -1.20000 H22B 2 0.728956 -0.918866 0.159637 11.00000 -1.20000 AFIX 0 C23 1 0.694912 -0.734284 0.141569 11.00000 0.02999 0.04885 = 0.03407 0.00785 0.00466 0.00363 AFIX 23 H23A 2 0.787072 -0.686103 0.200700 11.00000 -1.20000 H23B 2 0.616351 -0.675471 0.154204 11.00000 -1.20000 AFIX 0 C24 1 0.716144 -0.766360 -0.002958 11.00000 0.04298 0.06671 = 0.03163 0.00794 0.00427 0.00505 AFIX 23 H24A 2 0.794573 -0.825369 -0.015190 11.00000 -1.20000 H24B 2 0.623960 -0.815014 -0.061667 11.00000 -1.20000 AFIX 0 C25 1 0.756710 -0.644524 -0.044477 11.00000 0.07709 0.09053 = 0.04207 0.02445 0.01864 0.00203 AFIX 137 H25A 2 0.674714 -0.590427 -0.042279 11.00000 -1.50000 H25B 2 0.777601 -0.671152 -0.135063 11.00000 -1.50000 H25C 2 0.844214 -0.592704 0.016888 11.00000 -1.50000 AFIX 0 N21 3 0.644891 -0.829636 0.323193 11.00000 0.02497 0.03427 = 0.03777 0.00975 0.00619 0.00723 AFIX 137 H21A 2 0.734404 -0.793436 0.373969 11.00000 -1.50000 H21B 2 0.616918 -0.906794 0.340688 11.00000 -1.50000 H21C 2 0.577460 -0.771951 0.342636 11.00000 -1.50000 AFIX 0 MOLE 3 C31 1 0.909678 -0.600103 0.593800 11.00000 0.02194 0.02072 = 0.04529 0.01130 0.00830 0.00443 C32 1 0.793224 -0.510158 0.603739 11.00000 0.02071 0.02454 = 0.04168 0.00930 0.00649 0.00303 AFIX 43 H32 2 0.761871 -0.479612 0.686629 11.00000 -1.20000 AFIX 0 C33 1 0.731462 -0.470918 0.501767 11.00000 0.02022 0.02376 = 0.04361 0.00853 0.01013 0.00222 AFIX 43 H33 2 0.762012 -0.503028 0.418714 11.00000 -1.20000 AFIX 0 C34 1 0.616997 -0.379386 0.510466 11.00000 0.01561 0.02109 = 0.04643 0.01083 0.00655 0.00112 O31A 4 0.915312 -0.670092 0.474697 11.00000 0.02330 0.02662 = 0.04247 0.00868 0.00623 0.00745 O31B 4 0.993688 -0.602537 0.695382 11.00000 0.03009 0.03654 = 0.04328 0.01129 0.00146 0.01283 O34A 4 0.571915 -0.353047 0.399043 11.00000 0.02187 0.03180 = 0.04750 0.01621 0.00731 0.01067 AFIX 147 H34 2 0.502558 -0.305926 0.407435 11.00000 -1.50000 AFIX 0 O34B 4 0.571995 -0.334391 0.614623 11.00000 0.02585 0.02784 = 0.04388 0.00997 0.01023 0.00996 MOLE 4 PART 1 C42A 1 0.286197 -0.742206 -0.147280 21.00000 0.03470 0.04861 = 0.01448 0.00384 0.00646 0.01708 AFIX 23 H42A 2 0.336833 -0.650592 -0.111782 21.00000 -1.20000 H42B 2 0.359745 -0.805765 -0.144533 21.00000 -1.20000 AFIX 0 C43A 1 0.164012 -0.765666 -0.068713 21.00000 0.03894 0.05145 = 0.03914 0.02206 -0.00393 0.01130 AFIX 23 H43A 2 0.098421 -0.694895 -0.064638 21.00000 -1.20000 H43B 2 0.104067 -0.851807 -0.115478 21.00000 -1.20000 AFIX 0 C44A 1 0.231697 -0.765795 0.073212 21.00000 0.03502 0.07801 = 0.02908 0.01245 0.00058 0.00482 AFIX 23 H44A 2 0.318555 -0.815548 0.072029 21.00000 -1.20000 H44B 2 0.263150 -0.673825 0.130118 21.00000 -1.20000 AFIX 0 C45A 1 0.117087 -0.829933 0.124574 21.00000 0.12675 0.11900 = 0.04026 0.04260 -0.00793 -0.00391 AFIX 137 H45A 2 0.026871 -0.787560 0.113238 21.00000 -1.50000 H45B 2 0.150819 -0.820734 0.219359 21.00000 -1.50000 H45C 2 0.097156 -0.924268 0.075372 21.00000 -1.50000 AFIX 0 N41A 3 0.218316 -0.760745 -0.257992 21.00000 0.04046 0.04141 = 0.05692 0.02024 0.02942 0.00478 AFIX 137 H41A 2 0.164598 -0.842056 -0.284586 21.00000 -1.50000 H41B 2 0.281994 -0.757135 -0.314426 21.00000 -1.50000 H41C 2 0.156826 -0.697117 -0.259004 21.00000 -1.50000 AFIX 0 PART 2 C42B 1 0.306323 -0.695615 -0.124469 -21.00000 0.05471 0.05437 = 0.03899 -0.01303 0.01392 0.00696 AFIX 23 H42C 2 0.403244 -0.729681 -0.115093 -21.00000 -1.20000 H42D 2 0.326623 -0.599074 -0.111980 -21.00000 -1.20000 AFIX 0 C43B 1 0.244722 -0.709371 -0.014757 -21.00000 0.10607 0.09382 = 0.03017 0.02219 -0.00761 -0.03999 AFIX 23 H43C 2 0.327677 -0.684874 0.061900 -21.00000 -1.20000 H43D 2 0.179880 -0.638159 0.002304 -21.00000 -1.20000 AFIX 0 C44B 1 0.166180 -0.820061 -0.002897 -21.00000 0.08336 0.11349 = 0.03889 0.01837 -0.00181 -0.03341 AFIX 23 H44C 2 0.227472 -0.894206 -0.016926 -21.00000 -1.20000 H44D 2 0.077828 -0.845491 -0.074339 -21.00000 -1.20000 AFIX 0 C45B 1 0.114594 -0.801008 0.138639 -21.00000 0.03761 0.07441 = 0.08330 0.04877 0.01299 -0.01261 AFIX 137 H45D 2 0.201396 -0.779776 0.209965 -21.00000 -1.50000 H45E 2 0.058188 -0.883216 0.138709 -21.00000 -1.50000 H45F 2 0.052837 -0.728449 0.153291 -21.00000 -1.50000 AFIX 0 N41B 3 0.223803 -0.762413 -0.284848 -21.00000 0.01511 0.03111 = 0.03214 0.01074 0.00855 0.00558 AFIX 137 H41D 2 0.192623 -0.849694 -0.298506 -21.00000 -1.50000 H41E 2 0.289006 -0.754702 -0.338948 -21.00000 -1.50000 H41F 2 0.145252 -0.718888 -0.303633 -21.00000 -1.50000 HKLF 4 REM 06skc0064p-1 in P-1 REM R1 = 0.0657 for 2463 Fo > 4sig(Fo) and 0.1410 for all 4473 data REM 289 parameters refined using 0 restraints END WGHT 0.0862 0.1590 REM Highest difference peak 0.292, deepest hole -0.313, 1-sigma level 0.063 Q1 1 0.1223 -0.7370 0.0179 11.00000 0.05 0.29 Q2 1 0.3056 -0.7748 -0.0264 11.00000 0.05 0.27 Q3 1 0.2809 -0.6442 0.0858 11.00000 0.05 0.25 Q4 1 0.0697 -0.7192 -0.0823 11.00000 0.05 0.23 Q5 1 0.7819 -0.8997 0.0052 11.00000 0.05 0.23 Q6 1 1.0167 -1.2753 0.5413 11.00000 0.05 0.23 Q7 1 0.7909 -0.4644 0.7213 11.00000 0.05 0.21 Q8 1 0.5485 -1.1264 0.5425 11.00000 0.05 0.21 Q9 1 0.6449 -0.9399 0.6265 11.00000 0.05 0.20 Q10 1 1.2299 -1.0370 0.6072 11.00000 0.05 0.20