TITL 04skc0009p21 in P2(1) CELL 0.71073 9.4109 8.7365 12.4478 90.000 102.099 90.000 ZERR 4.00 0.0012 0.0011 0.0014 0.000 0.009 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O UNIT 28 64 8 24 MERG 4 OMIT -3.00 55.00 SHEL 7 0.77 DELU 0.01 N41A > N45B SIMU 0.01 N41A > N45B HTAB N21 O4A HTAB N21 O34B HTAB N45A O4A HTAB N45A O32 HTAB N45A O32 HTAB N45B O4A HTAB N45B O32 EQIV_$1 -x+2, y+1/2, -z HTAB N25 O31A_$1 HTAB N41A O31A_$1 EQIV_$2 -x+1, y+1/2, -z+1 HTAB N25 O1A_$2 HTAB N25 O2_$2 HTAB O3 O1B_$2 HTAB N41A O1A_$2 HTAB N41B O1A_$2 EQIV_$3 x-1, y, z HTAB N21 O31B_$3 EQIV_$4 -x+1, y-1/2, -z+1 HTAB N21 O3_$4 EQIV_$5 -x+1, y+1/2, -z HTAB N25 O34A_$5 EQIV_$6 -x+2, y-1/2, -z HTAB O33 O34A_$6 EQIV_$7 -x+2, y-1/2, -z+1 HTAB O32 O3_$7 HTAB N45A O4B_$7 HTAB N45B O4B_$7 EQIV_$8 -x+2, y+1/2, -z+1 HTAB O2 O31B_$8 HTAB N41B O4B_$8 EQIV_$9 x, y+1, z HTAB N41A O34B_$9 HTAB N41A O33_$9 HTAB N41B O34B_$9 HTAB N41B O33_$9 EQIV_$10 x+1, y, z HTAB N45A O1B_$10 HTAB N45B O1B_$10 FMAP 2 PLAN 10 SIZE 0.04 0.08 0.10 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.044300 0.110600 EXTI 0.011746 FVAR 0.83327 0.68578 MOLE 1 C22 1 0.566539 0.096387 0.177950 11.00000 0.02574 0.02685 = 0.02531 0.00047 0.00552 0.00220 AFIX 23 H22B 2 0.528054 0.058127 0.102607 11.00000 -1.20000 H22A 2 0.650274 0.163899 0.175451 11.00000 -1.20000 AFIX 0 C23 1 0.449663 0.188404 0.215749 11.00000 0.02562 0.02752 = 0.02080 -0.00527 0.00714 0.00128 AFIX 23 H23A 2 0.381624 0.117191 0.240988 11.00000 -1.20000 H23B 2 0.495442 0.252566 0.279148 11.00000 -1.20000 AFIX 0 C24 1 0.364997 0.290111 0.126985 11.00000 0.02742 0.02112 = 0.02905 -0.00161 0.00384 0.00042 AFIX 23 H24A 2 0.335635 0.229214 0.058870 11.00000 -1.20000 H24B 2 0.275237 0.324164 0.149521 11.00000 -1.20000 AFIX 0 N21 3 0.617283 -0.036532 0.252118 11.00000 0.01961 0.02523 = 0.02522 -0.00193 0.00738 -0.00028 AFIX 137 H21A 2 0.689882 -0.086239 0.228308 11.00000 -1.50000 H21C 2 0.541869 -0.102020 0.251298 11.00000 -1.50000 H21B 2 0.650924 -0.002081 0.321802 11.00000 -1.50000 AFIX 0 N25 3 0.446025 0.427465 0.102409 11.00000 0.02565 0.02301 = 0.02306 -0.00088 0.00750 0.00332 AFIX 137 H25A 2 0.516280 0.398406 0.066307 11.00000 -1.50000 H25B 2 0.487802 0.474857 0.166338 11.00000 -1.50000 H25C 2 0.383561 0.493157 0.059549 11.00000 -1.50000 AFIX 0 MOLE 2 C34 1 0.881799 -0.090707 0.086844 11.00000 0.01592 0.01773 = 0.02220 -0.00140 0.00262 -0.00195 C33 1 1.015593 -0.161443 0.052818 11.00000 0.01952 0.01703 = 0.01736 0.00266 0.00431 -0.00050 AFIX 13 H33 2 1.001277 -0.160759 -0.029084 11.00000 -1.20000 AFIX 0 C32 1 1.151063 -0.066776 0.103133 11.00000 0.01762 0.02172 = 0.01762 0.00158 -0.00012 -0.00227 AFIX 13 H32 2 1.136383 0.038961 0.072020 11.00000 -1.20000 AFIX 0 C31 1 1.284271 -0.135111 0.067832 11.00000 0.00881 0.01845 = 0.03089 -0.00390 0.00174 -0.00677 O34B 4 0.832534 -0.154758 0.161209 11.00000 0.03192 0.02548 = 0.03482 0.01097 0.02328 0.01134 O34A 4 0.829223 0.028549 0.036612 11.00000 0.01999 0.01946 = 0.02580 0.00595 0.00576 0.00287 O33 4 1.030790 -0.314062 0.091480 11.00000 0.02275 0.01682 = 0.03047 0.00264 0.01084 0.00202 AFIX 147 H33O 2 1.076853 -0.365125 0.052846 11.00000 -1.50000 AFIX 0 O32 4 1.167803 -0.055122 0.218504 11.00000 0.02291 0.03036 = 0.01689 0.00011 0.00328 0.00148 AFIX 147 H32O 2 1.214525 -0.131087 0.248673 11.00000 -1.50000 AFIX 0 O31A 4 1.300400 -0.105243 -0.026929 11.00000 0.01985 0.03648 = 0.02008 0.00686 0.00833 -0.00044 O31B 4 1.369257 -0.214786 0.138067 11.00000 0.01743 0.02813 = 0.02456 0.00536 0.00039 0.00204 MOLE 3 C4 1 0.766145 0.172141 0.517778 11.00000 0.02000 0.01534 = 0.01630 0.00790 0.00275 0.00185 C3 1 0.615995 0.191859 0.543210 11.00000 0.01901 0.01834 = 0.01536 -0.00311 0.00098 0.00119 AFIX 13 H3 2 0.542701 0.197106 0.472396 11.00000 -1.20000 AFIX 0 C2 1 0.580126 0.056208 0.608985 11.00000 0.01651 0.01588 = 0.02187 -0.00233 0.00524 -0.00342 AFIX 13 H2 2 0.597014 -0.038817 0.568650 11.00000 -1.20000 AFIX 0 C1 1 0.419095 0.058710 0.615399 11.00000 0.02324 0.01278 = 0.02923 0.00052 0.00923 -0.00345 O4A 4 0.775912 0.063835 0.450818 11.00000 0.01883 0.02631 = 0.02104 -0.00549 0.00653 -0.00143 O4B 4 0.868268 0.254062 0.563243 11.00000 0.02206 0.01967 = 0.03184 -0.00051 0.00103 -0.00227 O3 4 0.602587 0.326036 0.606020 11.00000 0.03010 0.01859 = 0.02010 0.00288 0.00783 0.00226 AFIX 147 H3O 2 0.618482 0.403958 0.570792 11.00000 -1.50000 AFIX 0 O2 4 0.673789 0.050312 0.714386 11.00000 0.02062 0.02072 = 0.01781 0.00166 0.00202 -0.00054 AFIX 147 H2O 2 0.666594 0.132145 0.748271 11.00000 -1.50000 AFIX 0 O1B 4 0.328974 0.049105 0.526694 11.00000 0.01818 0.04217 = 0.02670 -0.00849 0.00189 0.00299 O1A 4 0.388815 0.065095 0.708749 11.00000 0.02163 0.04010 = 0.02548 0.00172 0.00910 0.00043 MOLE 4 PART 1 SAME N45A C44A C43A C42A N41A N41A 3 0.859408 0.539884 0.216437 21.00000 0.02057 0.01963 = 0.02388 0.00111 0.00631 0.00297 AFIX 137 H41A 2 0.828473 0.489554 0.151755 21.00000 -1.50000 H41B 2 0.885523 0.637061 0.202688 21.00000 -1.50000 H41C 2 0.786356 0.542843 0.254092 21.00000 -1.50000 AFIX 0 C42A 1 0.986224 0.458775 0.282838 21.00000 0.01569 0.01658 = 0.02394 0.00034 0.00204 -0.00262 AFIX 23 H42A 2 1.014402 0.508769 0.355569 21.00000 -1.20000 H42B 2 1.069364 0.466852 0.245855 21.00000 -1.20000 AFIX 0 C43A 1 0.954183 0.292637 0.298602 21.00000 0.01855 0.01962 = 0.02080 -0.00478 0.00259 -0.00019 AFIX 23 H43A 2 0.938734 0.238465 0.227238 21.00000 -1.20000 H43B 2 0.864617 0.282959 0.327944 21.00000 -1.20000 AFIX 0 C44A 1 1.080597 0.222487 0.377838 21.00000 0.01810 0.02302 = 0.02437 -0.00087 0.00202 -0.00012 AFIX 23 H44A 2 1.169282 0.230757 0.347241 21.00000 -1.20000 H44B 2 1.097631 0.279666 0.448038 21.00000 -1.20000 AFIX 0 N45A 3 1.052587 0.058159 0.398922 21.00000 0.01575 0.02503 = 0.02136 0.00607 0.01282 0.00497 AFIX 137 H45A 2 0.970110 0.050250 0.425805 21.00000 -1.50000 H45B 2 1.128918 0.019527 0.448771 21.00000 -1.50000 H45C 2 1.041659 0.004528 0.335043 21.00000 -1.50000 AFIX 0 PART 2 SAME N41A > N45A N41B 3 0.914003 0.597107 0.282299 -21.00000 0.01062 0.02486 = 0.02278 -0.00081 0.00844 0.00406 AFIX 137 H41D 2 0.826865 0.582944 0.301599 -21.00000 -1.50000 H41E 2 0.902608 0.662102 0.223991 -21.00000 -1.50000 H41F 2 0.978473 0.637830 0.340014 -21.00000 -1.50000 AFIX 0 C42B 1 0.969670 0.447489 0.251729 -21.00000 0.01826 0.01792 = 0.02080 -0.00040 0.00454 -0.00353 AFIX 23 H42C 2 1.066276 0.462203 0.233591 -21.00000 -1.20000 H42D 2 0.903008 0.406559 0.185742 -21.00000 -1.20000 AFIX 0 C43B 1 0.981904 0.335041 0.344248 -21.00000 0.02065 0.01828 = 0.02248 -0.00327 0.00808 -0.00018 AFIX 23 H43C 2 1.050566 0.374246 0.409827 -21.00000 -1.20000 H43D 2 0.885855 0.321380 0.363554 -21.00000 -1.20000 AFIX 0 C44B 1 1.034387 0.186206 0.310520 -21.00000 0.01788 0.02097 = 0.02181 -0.00157 0.00780 0.00059 AFIX 23 H44C 2 1.132804 0.199608 0.295393 -21.00000 -1.20000 H44D 2 0.969096 0.151379 0.241878 -21.00000 -1.20000 AFIX 0 N45B 3 1.039493 0.066933 0.397533 -21.00000 0.00900 0.02068 = 0.02788 0.00240 0.00096 0.00828 AFIX 137 H45D 2 1.112179 0.089456 0.456034 -21.00000 -1.50000 H45E 2 1.056308 -0.026314 0.370084 -21.00000 -1.50000 H45F 2 0.953098 0.065127 0.419393 -21.00000 -1.50000 HKLF 4 REM 04skc0009p21 in P2(1) REM R1 = 0.0575 for 1591 Fo > 4sig(Fo) and 0.1122 for all 2437 data REM 328 parameters refined using 160 restraints END WGHT 0.0469 0.0745 REM Highest difference peak 0.276, deepest hole -0.272, 1-sigma level 0.066 Q1 1 0.8497 0.3506 0.6372 11.00000 0.05 0.28 Q2 1 0.7809 0.3196 0.3792 11.00000 0.05 0.26 Q3 1 0.5567 -0.2531 0.2748 11.00000 0.05 0.25 Q4 1 1.1610 -0.0431 0.3418 11.00000 0.05 0.25 Q5 1 0.5465 -0.0523 0.3583 11.00000 0.05 0.24 Q6 1 1.1005 -0.1418 0.2805 11.00000 0.05 0.24 Q7 1 0.9202 0.0650 0.1438 11.00000 0.05 0.24 Q8 1 1.1851 0.2023 0.2149 11.00000 0.05 0.23 Q9 1 1.1708 -0.3195 0.1207 11.00000 0.05 0.23 Q10 1 0.7852 0.7776 0.3706 11.00000 0.05 0.23