TITL 06skc0075p-1 in P-1 CELL 0.71073 10.0617 10.7224 12.7612 90.665 105.835 99.831 ZERR 2.00 0.0006 0.0006 0.0008 0.003 0.003 0.003 LATT 1 SFAC C H N O S UNIT 44 60 8 18 6 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 HTAB N42 O31A HTAB N42 S31 HTAB N2 O1C HTAB N32 O31C HTAB N42 O41B HTAB N42 S41 EQIV_$1 x, y-1, z HTAB N2 O41C_$1 HTAB N21 O41A_$1 EQIV_$2 -x+1, -y+1, -z+1 HTAB N2 O31A_$2 HTAB N21 O31C_$2 HTAB N42 O1A_$2 HTAB N42 O31B_$2 EQIV_$3 x+1, y, z HTAB N21 O1A_$3 EQIV_$4 -x+2, -y+1, -z+1 HTAB N21 O41B_$4 EQIV_$5 x, y+1, z HTAB N32 N2_$5 HTAB N32 O1A_$5 EQIV_$6 x-1, y, z HTAB N32 O41B_$6 HTAB N32 O41A_$6 HTAB N32 S41_$6 EQIV_$7 -x+1, -y+2, -z+1 HTAB N32 O41C_$7 SIZE 0.14 0.09 0.02 FMAP 2 PLAN 10 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 6.815300 FVAR 0.58909 MOLE 1 C1 1 0.296750 0.111156 0.169443 11.00000 0.03078 0.01810 = 0.02131 -0.00020 0.00843 0.00469 C2 1 0.391490 0.034988 0.224999 11.00000 0.02097 0.01803 = 0.02844 0.00161 0.01027 0.00101 C3 1 0.423142 -0.060186 0.163849 11.00000 0.02619 0.02356 = 0.03909 0.00025 0.01522 0.00927 AFIX 43 H3 2 0.486276 -0.112967 0.199594 11.00000 -1.20000 AFIX 0 C4 1 0.363790 -0.077574 0.053136 11.00000 0.05743 0.02973 = 0.03287 -0.00094 0.02394 0.01225 AFIX 43 H4 2 0.386034 -0.142681 0.013341 11.00000 -1.20000 AFIX 0 C5 1 0.272355 -0.002087 -0.001347 11.00000 0.08749 0.02852 = 0.01631 -0.00039 0.01150 0.02320 AFIX 43 H5 2 0.232298 -0.014402 -0.078095 11.00000 -1.20000 AFIX 0 C6 1 0.240114 0.091256 0.057185 11.00000 0.05308 0.02518 = 0.02279 0.00236 0.00403 0.01901 AFIX 43 H6 2 0.177408 0.143540 0.019822 11.00000 -1.20000 AFIX 0 N2 3 0.443747 0.045222 0.337962 11.00000 0.02398 0.01956 = 0.02680 -0.00063 0.00305 0.00932 AFIX 93 H2A 2 0.496699 -0.007845 0.371345 11.00000 -1.20000 H2B 2 0.423900 0.104772 0.376143 11.00000 -1.20000 AFIX 0 O1A 4 0.160874 0.162072 0.305023 11.00000 0.02982 0.01920 = 0.04192 0.00392 0.02119 0.00504 O1B 4 0.166882 0.301634 0.157810 11.00000 0.05401 0.02635 = 0.02241 0.00351 0.00204 0.02314 O1C 4 0.373816 0.303921 0.309771 11.00000 0.02499 0.02016 = 0.02931 -0.00528 0.00494 -0.00129 S1 5 0.245717 0.229897 0.239357 11.00000 0.02478 0.01324 = 0.01989 -0.00011 0.00580 0.00498 MOLE 2 C22 1 0.986039 0.381441 0.353849 11.00000 0.02871 0.02498 = 0.05524 0.00303 0.02259 0.00531 AFIX 23 H22A 2 1.073493 0.396022 0.330836 11.00000 -1.20000 H22B 2 1.008937 0.408768 0.432075 11.00000 -1.20000 AFIX 0 C23 1 0.878263 0.452721 0.284985 11.00000 0.04182 0.02983 = 0.07995 0.01693 0.02594 0.01176 AFIX 23 H23A 2 0.812984 0.473369 0.325502 11.00000 -1.20000 H23B 2 0.924203 0.531923 0.260790 11.00000 -1.20000 AFIX 0 C24 1 0.804088 0.359754 0.190802 11.00000 0.12114 0.09506 = 0.04746 0.02623 0.01694 0.07741 AFIX 23 H24A 2 0.710538 0.379197 0.153631 11.00000 -1.20000 H24B 2 0.859401 0.361030 0.137345 11.00000 -1.20000 AFIX 0 C25 1 0.790259 0.234519 0.239383 11.00000 0.08645 0.04275 = 0.04630 -0.01294 -0.02999 0.02754 AFIX 23 H25A 2 0.787453 0.165694 0.186005 11.00000 -1.20000 H25B 2 0.703678 0.217197 0.263470 11.00000 -1.20000 AFIX 0 N21 3 0.917199 0.244922 0.334104 11.00000 0.02637 0.02197 = 0.02397 0.00144 0.00957 0.01116 AFIX 23 H21A 2 0.978118 0.196716 0.319444 11.00000 -1.20000 H21B 2 0.892233 0.216086 0.394918 11.00000 -1.20000 AFIX 0 MOLE 3 C31 1 0.211559 0.696077 0.306758 11.00000 0.01566 0.01977 = 0.02324 0.00280 0.01107 -0.00055 C32 1 0.152943 0.803758 0.277620 11.00000 0.01686 0.01807 = 0.02463 0.00068 0.00793 0.00063 C33 1 0.076310 0.816691 0.172315 11.00000 0.02016 0.02201 = 0.02443 0.00376 0.00327 0.00429 AFIX 43 H33 2 0.033630 0.888999 0.154246 11.00000 -1.20000 AFIX 0 C34 1 0.062574 0.721245 0.092502 11.00000 0.02651 0.03568 = 0.02294 -0.00627 0.00175 0.00882 AFIX 43 H34 2 0.010396 0.728460 0.019282 11.00000 -1.20000 AFIX 0 C35 1 0.125000 0.616185 0.120137 11.00000 0.02444 0.02455 = 0.02683 -0.01140 0.00564 0.00173 AFIX 43 H35 2 0.117088 0.552419 0.065354 11.00000 -1.20000 AFIX 0 C36 1 0.199183 0.603319 0.227474 11.00000 0.02265 0.01582 = 0.02985 -0.00184 0.00666 0.00120 AFIX 43 H36 2 0.241185 0.530724 0.246011 11.00000 -1.20000 AFIX 0 N32 3 0.175000 0.908226 0.360445 11.00000 0.02246 0.01399 = 0.01917 0.00258 0.00646 0.00401 AFIX 137 H32A 2 0.265864 0.949169 0.377486 11.00000 -1.50000 H32B 2 0.155795 0.876157 0.421490 11.00000 -1.50000 H32C 2 0.116931 0.963728 0.333399 11.00000 -1.50000 AFIX 0 O31A 4 0.428173 0.781144 0.467534 11.00000 0.02468 0.01819 = 0.02287 -0.00178 -0.00141 0.00492 O31B 4 0.339584 0.555245 0.450156 11.00000 0.03245 0.01912 = 0.03266 0.00715 0.00850 0.00907 O31C 4 0.209086 0.701825 0.506873 11.00000 0.03828 0.04704 = 0.03058 0.01337 0.01958 0.02450 S31 5 0.303960 0.681067 0.444542 11.00000 0.02467 0.01724 = 0.02148 0.00366 0.00744 0.00745 MOLE 4 C41 1 0.717855 0.761320 0.302332 11.00000 0.01722 0.02004 = 0.01954 -0.00081 0.00441 0.00467 C42 1 0.647830 0.671910 0.355595 11.00000 0.01737 0.02018 = 0.01918 0.00248 0.00557 0.00494 C43 1 0.556614 0.566890 0.298868 11.00000 0.01558 0.01925 = 0.03003 0.00027 0.00634 0.00051 AFIX 43 H43 2 0.511307 0.504950 0.336467 11.00000 -1.20000 AFIX 0 C44 1 0.531483 0.552201 0.187399 11.00000 0.02982 0.02711 = 0.02604 -0.00608 0.00550 0.00248 AFIX 43 H44 2 0.465621 0.481761 0.147791 11.00000 -1.20000 AFIX 0 C45 1 0.601520 0.639359 0.132664 11.00000 0.03209 0.03324 = 0.02299 -0.00378 0.00708 0.00517 AFIX 43 H45 2 0.586047 0.627760 0.056074 11.00000 -1.20000 AFIX 0 C46 1 0.695069 0.744416 0.191153 11.00000 0.02235 0.02694 = 0.02482 0.00337 0.01131 0.00537 AFIX 43 H46 2 0.743378 0.804691 0.154119 11.00000 -1.20000 AFIX 0 N42 3 0.666294 0.687535 0.472649 11.00000 0.02259 0.01580 = 0.02378 0.00311 0.00582 0.00226 AFIX 137 H42A 2 0.751055 0.737150 0.504884 11.00000 -1.50000 H42B 2 0.662712 0.610252 0.501546 11.00000 -1.50000 H42C 2 0.596639 0.724954 0.484570 11.00000 -1.50000 AFIX 0 O41A 4 0.894791 0.966131 0.297867 11.00000 0.02345 0.01709 = 0.02887 0.00464 0.01081 0.00248 O41B 4 0.934645 0.846506 0.461679 11.00000 0.01856 0.02113 = 0.02599 0.00474 -0.00113 0.00254 O41C 4 0.745810 0.967896 0.419457 11.00000 0.02443 0.02230 = 0.02773 -0.00513 0.00731 0.00486 S41 5 0.833487 0.898594 0.376033 11.00000 0.01875 0.01472 = 0.02077 0.00061 0.00530 0.00214 HKLF 4 REM 06skc0075p-1 in P-1 REM R1 = 0.0848 for 3976 Fo > 4sig(Fo) and 0.1441 for all 5944 data REM 345 parameters refined using 0 restraints END WGHT 0.0000 6.8154 REM Highest difference peak 0.642, deepest hole -0.576, 1-sigma level 0.110 Q1 1 0.7486 0.3527 0.2382 11.00000 0.05 0.64 Q2 1 0.0421 -0.1017 -0.1258 11.00000 0.05 0.48 Q3 1 0.2472 0.5812 0.4984 11.00000 0.05 0.44 Q4 1 0.3294 0.5407 0.5664 11.00000 0.05 0.43 Q5 1 0.4814 0.1312 0.3587 11.00000 0.05 0.43 Q6 1 0.6012 0.0167 0.3606 11.00000 0.05 0.42 Q7 1 0.8654 0.2408 0.2093 11.00000 0.05 0.41 Q8 1 0.7154 0.1635 0.2055 11.00000 0.05 0.40 Q9 1 0.2962 -0.1452 0.1101 11.00000 0.05 0.40 Q10 1 0.8167 0.4988 0.1030 11.00000 0.05 0.39