TITL cfc1s in P1 CELL 1.54178 5.4215 5.0420 21.6621 90.000 95.886 90.000 ZERR 2.00 0.0006 0.0006 0.0028 0.000 0.008 0.000 LATT -1 SFAC C H O UNIT 34 28 2 TEMP -173.150 SIZE 0.022 0.042 0.255 L.S. 4 BOND FMAP 2 PLAN 20 LIST 4 WGHT 0.100000 FVAR 0.39428 O1 3 0.623928 0.212717 0.588051 11.00000 0.02320 0.04382 = 0.06160 0.00443 0.00452 0.00373 O2 3 0.298741 -0.073219 0.457595 11.00000 0.04231 0.02347 = 0.04651 -0.00456 0.00001 0.00969 O3 3 0.116575 0.440582 0.088882 11.00000 0.02641 0.04550 = 0.04183 -0.00233 0.00331 -0.00200 O4 3 0.788195 0.728800 0.957817 11.00000 0.04533 0.01681 = 0.05920 0.00323 -0.00039 -0.00782 C5 1 0.389903 0.554700 0.626858 11.00000 0.00834 0.06208 = 0.04557 0.00105 0.01212 -0.00981 C6 1 -0.126262 0.092126 0.126940 11.00000 0.02074 0.04308 = 0.03942 -0.00254 0.00549 0.00607 O7 3 -0.249022 0.335527 0.037367 11.00000 0.03971 0.02671 = 0.05087 0.00541 -0.00315 -0.01043 C8 1 0.534372 0.797171 0.720449 11.00000 0.01568 0.02334 = 0.08771 0.00102 0.01348 0.00244 AFIX 43 H8A 2 0.652961 0.822961 0.755361 11.00000 -1.20000 AFIX 0 C9 1 -0.321234 -0.062046 0.121217 11.00000 0.03391 0.04140 = 0.04167 -0.00249 0.00449 -0.00381 AFIX 43 H9A 2 -0.441278 -0.039627 0.086468 11.00000 -1.20000 AFIX 0 O10 3 0.253752 0.322413 0.536723 11.00000 0.04125 0.03809 = 0.04618 0.00265 -0.00181 0.00111 C11 1 0.429455 0.350478 0.581152 11.00000 0.01691 0.04353 = 0.02585 0.00680 0.00330 -0.01258 C12 1 0.990548 0.850224 0.966548 11.00000 0.04875 0.02281 = 0.03653 -0.00419 0.00962 -0.00227 O13 3 0.662899 -0.164455 0.510560 11.00000 0.03627 0.03317 = 0.04718 -0.00565 -0.00165 0.00281 C14 1 0.883218 1.296859 0.826810 11.00000 0.04012 0.02992 = 0.03976 0.00099 -0.00400 0.00195 AFIX 43 H14A 2 0.759465 1.320065 0.792894 11.00000 -1.20000 AFIX 0 C15 1 0.335879 0.945218 0.714573 11.00000 0.03404 0.04486 = 0.05493 0.00523 0.00869 -0.01749 AFIX 43 H15A 2 0.321064 1.082143 0.744092 11.00000 -1.20000 AFIX 0 C16 1 -0.186934 -0.299784 0.213159 11.00000 0.03182 0.05308 = 0.04915 -0.00403 0.01379 -0.01369 AFIX 43 H16A 2 -0.214966 -0.430323 0.243284 11.00000 -1.20000 AFIX 0 C17 1 0.603335 -0.806406 0.332974 11.00000 0.04438 0.01286 = 0.04243 -0.00618 0.01450 0.01432 AFIX 43 H17A 2 0.632753 -0.932984 0.302080 11.00000 -1.20000 AFIX 0 O18 3 1.158188 0.822644 1.010707 11.00000 0.03868 0.04711 = 0.03551 -0.00037 -0.00480 0.00334 C19 1 1.087748 1.454071 0.831993 11.00000 0.05810 0.01571 = 0.03813 0.00477 0.00426 0.01428 AFIX 43 H19A 2 1.107109 1.586973 0.801779 11.00000 -1.20000 AFIX 0 C20 1 0.855007 1.107499 0.869710 11.00000 0.04458 0.00862 = 0.04634 -0.00525 -0.00166 -0.00649 AFIX 43 H20A 2 0.713283 0.995864 0.864274 11.00000 -1.20000 AFIX 0 C21 1 0.578125 0.602713 0.677262 11.00000 0.02449 0.03305 = 0.05756 0.00638 0.00715 -0.01750 AFIX 43 H21A 2 0.728411 0.504420 0.681024 11.00000 -1.20000 AFIX 0 C22 1 0.177373 0.720262 0.621901 11.00000 0.03074 0.02353 = 0.05140 0.00827 0.00706 -0.00187 AFIX 43 H22A 2 0.057921 0.698074 0.587019 11.00000 -1.20000 AFIX 0 C23 1 0.362301 -0.455264 0.370313 11.00000 0.04359 0.01910 = 0.03767 0.00433 -0.00037 0.01560 AFIX 43 H23A 2 0.222631 -0.340601 0.365332 11.00000 -1.20000 AFIX 0 C24 1 0.531412 -0.420546 0.419058 11.00000 0.05982 -0.00761 = 0.03483 0.00279 0.00370 0.00661 C25 1 0.747163 -0.571505 0.425409 11.00000 0.03501 0.03070 = 0.04958 -0.00842 -0.00244 0.00479 AFIX 43 H25A 2 0.875592 -0.540197 0.457824 11.00000 -1.20000 AFIX 0 C26 1 1.017294 1.071462 0.919057 11.00000 0.03464 0.01206 = 0.03658 -0.00422 0.00387 -0.00282 C27 1 -0.358666 -0.262320 0.165537 11.00000 0.03639 0.00526 = 0.08082 0.00367 0.00401 0.00277 AFIX 43 H27A 2 -0.504473 -0.368019 0.161190 11.00000 -1.20000 AFIX 0 C28 1 0.509815 -0.206487 0.466918 11.00000 0.04726 0.00217 = 0.05538 -0.00084 0.00013 0.01325 C29 1 0.135087 0.910528 0.664730 11.00000 0.01246 -0.00016 = 0.09578 0.00284 0.01053 0.00354 AFIX 43 H29A 2 -0.013189 1.012096 0.662252 11.00000 -1.20000 AFIX 0 C30 1 0.073444 0.046903 0.176157 11.00000 0.01698 0.04991 = 0.04412 0.00203 0.00702 0.00202 AFIX 43 H30A 2 0.222702 0.146744 0.178413 11.00000 -1.20000 AFIX 0 C31 1 0.036206 -0.151876 0.220517 11.00000 0.04781 0.04097 = 0.04722 0.00134 0.00787 0.00055 AFIX 43 H31A 2 0.157990 -0.185102 0.254371 11.00000 -1.20000 AFIX 0 C32 1 -0.083090 0.291266 0.080749 11.00000 0.01831 0.02745 = 0.04112 -0.00391 0.00060 0.00198 C33 1 0.764862 -0.773944 0.381017 11.00000 0.05619 0.05391 = 0.02738 0.00509 0.00144 -0.00376 AFIX 43 H33A 2 0.901670 -0.892324 0.386544 11.00000 -1.20000 AFIX 0 C34 1 1.268415 1.419910 0.881589 11.00000 0.03946 0.05540 = 0.02988 -0.00644 0.01045 -0.01115 AFIX 43 H34A 2 1.409426 1.532839 0.885200 11.00000 -1.20000 AFIX 0 C35 1 1.248613 1.228471 0.925228 11.00000 0.03438 0.02201 = 0.05102 0.00399 0.00061 -0.00076 AFIX 43 H35A 2 1.376480 1.197692 0.957812 11.00000 -1.20000 AFIX 0 C36 1 0.384299 -0.653448 0.326766 11.00000 0.06361 0.04626 = 0.01376 0.00090 -0.00955 -0.01696 AFIX 43 H36A 2 0.256975 -0.684863 0.294086 11.00000 -1.20000 HKLF 4 REM cfc1s in P1 REM R1 = 0.0744 for 1925 Fo > 4sig(Fo) and 0.1013 for all 2701 data REM 325 parameters refined using 3 restraints END WGHT 0.1074 1.1207 REM Highest difference peak 0.335, deepest hole -0.303, 1-sigma level 0.079 Q1 1 0.4742 -0.0378 0.5022 11.00000 0.05 0.33 Q2 1 0.4453 -0.4380 0.3358 11.00000 0.05 0.33 Q3 1 -0.3073 0.3746 -0.0102 11.00000 0.05 0.32 Q4 1 0.2800 0.1226 0.4994 11.00000 0.05 0.32 Q5 1 0.6533 -0.1585 0.5576 11.00000 0.05 0.31 Q6 1 0.3824 0.3279 0.5064 11.00000 0.05 0.31 Q7 1 0.5510 -0.1916 0.5437 11.00000 0.05 0.31 Q8 1 0.6411 0.0428 0.5454 11.00000 0.05 0.30 Q9 1 0.2172 0.3205 0.4837 11.00000 0.05 0.30 Q10 1 0.1015 -0.1717 0.4585 11.00000 0.05 0.29 Q11 1 0.1282 0.5508 0.0517 11.00000 0.05 0.29 Q12 1 -0.2581 -0.2350 0.1285 11.00000 0.05 0.28 Q13 1 1.0244 0.8029 1.0392 11.00000 0.05 0.28 Q14 1 0.4499 0.2036 0.5411 11.00000 0.05 0.27 Q15 1 1.1527 0.8726 1.0610 11.00000 0.05 0.27 Q16 1 0.6598 -0.1187 0.4640 11.00000 0.05 0.27 Q17 1 0.9430 0.6849 0.9983 11.00000 0.05 0.27 Q18 1 -0.1286 0.2973 0.0051 11.00000 0.05 0.27 Q19 1 0.7115 0.7396 0.9148 11.00000 0.05 0.27 Q20 1 0.7942 0.3256 0.5920 11.00000 0.05 0.27