TITL 06skc0006p-1 in P-1 CELL 0.71073 7.3683 9.0497 10.7486 76.546 80.396 76.933 ZERR 2.00 0.0004 0.0003 0.0005 0.003 0.002 0.003 LATT 1 SFAC C H N O UNIT 24 40 4 8 MERG 2 OMIT -3.00 55.00 OMIT 0 0 1 OMIT 0 1 0 OMIT 2 0 1 OMIT 0 7 0 OMIT -3 -3 3 SHEL 7 0.77 HTAB N21 O1B EQIV_$1 x, y, z+1 HTAB O9A O1B_$1 HTAB O8A O1B_$1 EQIV_$2 x, y+1, z HTAB N23 O1A_$2 FMAP 2 PLAN 5 SIZE 0.02 0.07 0.09 ACTA CONF BOND $H L.S. 4 TEMP -153.00 WGHT 0.034100 0.266500 EXTI 0.054564 FVAR 1.17020 0.40862 MOLE 1 PART 1 C8 1 0.426391 0.827775 0.682029 21.00000 0.06463 0.07000 = 0.04381 0.02054 -0.02840 -0.03284 O8A 4 0.343429 0.735410 0.784550 21.00000 0.07111 0.05780 = 0.02298 -0.01743 0.00095 -0.02995 AFIX 147 H8 2 0.311879 0.781349 0.846619 21.00000 -1.50000 AFIX 0 O8B 4 0.390321 0.963165 0.690359 21.00000 0.10940 0.02495 = 0.04210 -0.00600 -0.00685 -0.01813 PART 2 C9 1 0.426807 0.818518 0.701059 -21.00000 0.04235 0.02395 = 0.02425 -0.01274 -0.00258 -0.00529 O9A 4 0.371282 0.729016 0.803280 -21.00000 0.09125 0.03597 = 0.03672 -0.01102 -0.00305 -0.02065 AFIX 147 H9 2 0.335623 0.778682 0.862863 -21.00000 -1.50000 AFIX 0 O9B 4 0.472766 0.940044 0.700420 -21.00000 0.09424 0.05613 = 0.06691 -0.02463 0.00985 -0.03627 PART 0 C1 1 0.178949 0.760077 0.090258 11.00000 0.04569 0.03150 = 0.03522 -0.00911 -0.00738 -0.01144 C2 1 0.112320 0.818867 0.213693 11.00000 0.04972 0.03366 = 0.03488 -0.01200 -0.00458 -0.01072 AFIX 23 H2A 2 -0.002769 0.899304 0.201339 11.00000 -1.20000 H2B 2 0.209427 0.868862 0.230872 11.00000 -1.20000 AFIX 0 C3 1 0.070460 0.695509 0.331103 11.00000 0.05268 0.04112 = 0.03676 -0.00687 -0.00745 -0.01658 AFIX 23 H3B 2 0.182900 0.611716 0.340704 11.00000 -1.20000 H3A 2 -0.032637 0.650133 0.316630 11.00000 -1.20000 AFIX 0 C4 1 0.015055 0.755933 0.456048 11.00000 0.05115 0.05355 = 0.03563 -0.00714 -0.00103 -0.01409 AFIX 23 H4A 2 -0.023462 0.671717 0.525417 11.00000 -1.20000 H4B 2 -0.095614 0.841277 0.445189 11.00000 -1.20000 AFIX 0 C5 1 0.168035 0.814907 0.499484 11.00000 0.05522 0.03910 = 0.03151 -0.01212 -0.00454 -0.00523 AFIX 23 H5A 2 0.209926 0.896838 0.429259 11.00000 -1.20000 H5B 2 0.113569 0.862531 0.574921 11.00000 -1.20000 AFIX 0 C6 1 0.337278 0.690591 0.535151 11.00000 0.05972 0.04020 = 0.03726 -0.01612 -0.00849 -0.00420 AFIX 23 H6A 2 0.391449 0.642523 0.459909 11.00000 -1.20000 H6B 2 0.295645 0.608963 0.605794 11.00000 -1.20000 AFIX 0 C7 1 0.489695 0.750233 0.577584 11.00000 0.04850 0.05085 = 0.04012 -0.01665 0.00026 -0.00636 AFIX 23 H7B 2 0.592243 0.661650 0.602738 11.00000 -1.20000 H7A 2 0.542315 0.822211 0.503374 11.00000 -1.20000 AFIX 0 O1A 4 0.181137 0.623463 0.089312 11.00000 0.09261 0.03442 = 0.04770 -0.01756 0.00538 -0.02523 O1B 4 0.229583 0.857661 -0.008949 11.00000 0.07691 0.03464 = 0.03069 -0.00776 -0.00135 -0.01954 MOLE 2 C22 1 0.229126 1.262912 0.034595 11.00000 0.04493 0.03364 = 0.04386 -0.00926 -0.01199 -0.00864 C24 1 0.374482 1.362004 -0.151179 11.00000 0.06067 0.03894 = 0.04323 -0.01002 -0.00276 -0.01434 AFIX 43 H24 2 0.428843 1.433222 -0.218506 11.00000 -1.20000 AFIX 0 C25 1 0.367746 1.215961 -0.153421 11.00000 0.05747 0.03920 = 0.04498 -0.01670 -0.00439 -0.01080 AFIX 43 H25 2 0.416460 1.164018 -0.222746 11.00000 -1.20000 AFIX 0 C26 1 0.127595 1.248445 0.165595 11.00000 0.07660 0.05616 = 0.05188 -0.01325 -0.00033 -0.02237 AFIX 137 H26A 2 0.102941 1.348362 0.192130 11.00000 -1.50000 H26B 2 0.203906 1.170117 0.225417 11.00000 -1.50000 H26C 2 0.008337 1.217224 0.166459 11.00000 -1.50000 AFIX 0 N21 3 0.277721 1.155807 -0.037358 11.00000 0.05445 0.02737 = 0.04912 -0.01034 -0.01185 -0.01085 N23 3 0.288435 1.388903 -0.033838 11.00000 0.05656 0.02793 = 0.04397 -0.01176 -0.01174 -0.00998 H21 2 0.256618 1.056360 -0.015048 11.00000 0.05604 H23 2 0.264645 1.478939 -0.004995 11.00000 0.06692 HKLF 4 REM 06skc0006p-1 in P-1 REM R1 = 0.0574 for 1951 Fo > 4sig(Fo) and 0.1074 for all 3090 data REM 203 parameters refined using 0 restraints END WGHT 0.0340 0.2669 REM Highest difference peak 0.169, deepest hole -0.196, 1-sigma level 0.038 Q1 1 0.1110 1.1487 0.1890 11.00000 0.05 0.17 Q2 1 -0.0114 1.3231 0.1727 11.00000 0.05 0.15 Q3 1 0.1318 0.7815 0.1634 11.00000 0.05 0.15 Q4 1 0.2976 0.7599 0.9245 11.00000 0.05 0.15 Q5 1 0.6590 0.7038 0.5544 11.00000 0.05 0.14