TITL 00skl038 REM 00skl038 REM R1 = 0.3879 for 3471 Fo > 4sig(Fo) and 0.4794 for all 7647 data REM 118 parameters refined using 0 restraints REM Highest difference peak 15.906, deepest hole -2.891, 1-sigma level 1.077 REM 00skl038 REM R1 = 0.1533 for 3471 Fo > 4sig(Fo) and 0.2641 for all 7647 data REM 182 parameters refined using 0 restraints REM 00skl038 REM R1 = 0.0705 for 3471 Fo > 4sig(Fo) and 0.1866 for all 7647 data REM 280 parameters refined using 0 restraints REM Highest difference peak 1.442, deepest hole -0.799, 1-sigma level 0.201 REM 00skl038 REM R1 = 0.0619 for 3471 Fo > 4sig(Fo) and 0.1799 for all 7647 data REM 328 parameters refined using 0 restraints REM Highest difference peak 1.257, deepest hole -0.716, 1-sigma level 0.182 REM 00skl038 no abs corr REM R1 = 0.0577 for 3471 Fo > 4sig(Fo) and 0.1768 for all 7647 data REM 356 parameters refined using 0 restraints REM 00skl038 REM R1 = 0.0577 for 3471 Fo > 4sig(Fo) and 0.1768 for all 7647 data REM 356 parameters refined using 0 restraints REM Highest difference peak 1.318, deepest hole -0.709, 1-sigma level 0.184 REM 00skl038 REM R1 = 0.0562 for 3469 Fo > 4sig(Fo) and 0.1757 for all 7647 data REM 360 parameters refined using 0 restraints REM Highest difference peak 1.327, deepest hole -0.695, 1-sigma level 0.185 REM 00skl038 REM R1 = 0.0556 for 3469 Fo > 4sig(Fo) and 0.1752 for all 7647 data REM 352 parameters refined using 0 restraints REM 00skl038 REM R1 = 0.0556 for 3469 Fo > 4sig(Fo) and 0.1751 for all 7647 data REM 364 parameters refined using 0 restraints REM 00skl038 REM R1 = 0.0560 for 3471 Fo > 4sig(Fo) and 0.1755 for all 7647 data REM 364 parameters refined using 0 restraints REM Highest difference peak 1.341, deepest hole -0.710, 1-sigma level 0.187 CELL 0.71073 13.1826 12.8268 16.4122 90.000 105.964 90.000 ZERR 4.00 0.0002 0.0002 0.0003 0.000 0.001 0.001 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H BR CU N CL D UNIT 80 76 4 4 12 24 8 MERG 2 MPLA N3 C9 C1 N2 C8 MPLA C10 C11 C15 C13 C12 C14 MPLA N3 C9 C1 N2 C8 MPLA C6 C4 C5 C3 N1 C2 FMAP 2 SIZE 0.05 0.05 0.05# PLAN -20 REM ACTA BOND $H CONF WPDB -1 L.S. 3 TEMP -123.00 WGHT 0.068800 FVAR 0.07588 BR1 3 0.164118 0.720748 0.390407 11.00000 0.03389 0.03362 = 0.04143 0.00369 0.00105 0.00170 CU1 4 -0.014802 0.741602 0.310898 11.00000 0.03104 0.02167 = 0.02720 -0.00012 0.00750 -0.00272 N3 5 -0.208997 0.671889 0.192594 11.00000 0.02361 0.01567 = 0.02861 0.00097 0.00677 -0.00317 C9 1 -0.260585 0.585697 0.147908 11.00000 0.02933 0.02550 = 0.03043 -0.00230 0.00628 -0.00583 C10 1 -0.254465 0.773446 0.194551 11.00000 0.02431 0.01982 = 0.02881 0.00045 0.00740 0.00328 C11 1 -0.235173 0.850362 0.142122 11.00000 0.02368 0.02530 = 0.02301 -0.00259 0.00536 -0.00046 C15 1 -0.316246 0.790499 0.249699 11.00000 0.02733 0.02737 = 0.03411 0.00217 0.01034 0.00462 C13 1 -0.338679 0.969696 0.200934 11.00000 0.02377 0.02830 = 0.03594 -0.00235 0.00359 0.00328 C12 1 -0.277923 0.948259 0.146324 11.00000 0.03263 0.02352 = 0.03503 0.01069 0.00625 -0.00053 C14 1 -0.357012 0.890015 0.251331 11.00000 0.03421 0.03791 = 0.03427 0.00062 0.01707 0.00919 C18 1 -0.382162 1.077073 0.205996 11.00000 0.05012 0.03350 = 0.06054 0.00482 0.02021 0.01235 C1 1 -0.108170 0.648695 0.234393 11.00000 0.03106 0.01774 = 0.02408 0.00276 0.01028 0.00354 C17 1 -0.335464 0.706091 0.306221 11.00000 0.05716 0.04417 = 0.05851 0.01468 0.03532 0.00306 CL5 6 0.466620 0.298095 0.485280 11.00000 0.04749 0.10056 = 0.05990 0.01982 0.00204 0.01557 CL3 6 0.218455 0.814297 0.189535 11.00000 0.11898 0.04238 = 0.05010 0.00478 0.01914 0.00506 CL1 6 0.337118 0.942408 0.102077 11.00000 0.07109 0.07404 = 0.11219 -0.02776 0.04158 -0.01442 CL2 6 0.118878 0.983179 0.084145 11.00000 0.08008 0.08044 = 0.06519 0.02915 0.03683 0.01751 CL6 6 0.548373 0.131579 0.598135 11.00000 0.12014 0.08599 = 0.16170 0.06407 0.09181 0.04998 CL4 6 0.588318 0.139718 0.434985 11.00000 0.08464 0.17028 = 0.12505 -0.09503 0.05200 -0.02979 N2 5 -0.098298 0.547304 0.214409 11.00000 0.02483 0.02095 = 0.02735 -0.00042 0.01022 0.00003 C6 1 0.051988 0.474766 0.172715 11.00000 0.02437 0.02010 = 0.03261 0.00171 0.00717 0.00490 C4 1 0.135624 0.547577 0.074939 11.00000 0.04347 0.04142 = 0.05634 0.02385 0.02065 0.00106 C7 1 0.000026 0.487122 0.242664 11.00000 0.03196 0.01868 = 0.02742 0.00233 0.00568 0.00426 C8 1 -0.191039 0.508270 0.161879 11.00000 0.03972 0.01833 = 0.03469 -0.00431 0.01411 -0.00426 C5 1 0.090296 0.559946 0.139363 11.00000 0.04593 0.02429 = 0.05107 0.00883 0.02130 -0.00178 C3 1 0.143557 0.448827 0.044356 11.00000 0.04778 0.05686 = 0.03984 0.01378 0.02638 0.01083 C20 1 0.569106 0.209643 0.519563 11.00000 0.02751 0.06748 = 0.05424 -0.01151 0.00695 -0.00744 C16 1 -0.171842 0.828205 0.079604 11.00000 0.04921 0.02924 = 0.04134 0.00831 0.02174 0.00531 C19 1 0.216083 0.886784 0.097861 11.00000 0.07215 0.04548 = 0.03815 -0.01202 0.02204 -0.01221 N1 5 0.058539 0.377707 0.143460 11.00000 0.02908 0.02478 = 0.02714 0.00286 0.00962 0.00240 C2 1 0.104516 0.367577 0.079753 11.00000 0.05188 0.03597 = 0.03549 0.00306 0.02409 0.01030 D2 7 0.633402 0.248225 0.539744 11.00000 0.01519 D1 7 0.198864 0.839623 0.057957 11.00000 0.03206 H16A 2 -0.168217 0.881151 0.058717 11.00000 0.05969 H16B 2 -0.210486 0.775718 0.037767 11.00000 0.06304 H16C 2 -0.105422 0.798086 0.106237 11.00000 0.04422 H18B 2 -0.443122 1.083778 0.166247 11.00000 0.06918 H12 2 -0.269564 0.997692 0.120065 11.00000 0.00569 H8 2 -0.193535 0.442492 0.143396 11.00000 0.02692 H17A 2 -0.377180 0.728396 0.340187 11.00000 0.06364 H9 2 -0.328814 0.593537 0.113242 11.00000 0.03619 H17C 2 -0.271327 0.684275 0.348569 11.00000 0.08993 H17B 2 -0.377041 0.657035 0.276785 11.00000 0.06272 H18A 2 -0.354729 1.123884 0.180348 11.00000 0.07286 H14 2 -0.388246 0.907171 0.293250 11.00000 0.06145 H2 2 0.101757 0.293907 0.056263 11.00000 0.02082 H7B 2 0.042734 0.520585 0.286564 11.00000 0.03164 H18C 2 -0.412133 1.087559 0.256388 11.00000 0.13875 H3 2 0.172352 0.435756 -0.002796 11.00000 0.05484 H4 2 0.160834 0.591075 0.054703 11.00000 0.05393 H7A 2 -0.017901 0.420667 0.264819 11.00000 0.02789 H5 2 0.082578 0.622172 0.159204 11.00000 0.02616 HKLF 4 REM 00skl038 REM R1 = 0.0560 for 3471 Fo > 4sig(Fo) and 0.1755 for all 7647 data REM 364 parameters refined using 0 restraints END WGHT 0.0689 0.0000 REM Highest difference peak 1.341, deepest hole -0.710, 1-sigma level 0.187 Q1 1 -0.5639 0.6444 -0.1214 11.00000 0.05 1.34 Q2 1 -0.5752 0.5788 0.0355 11.00000 0.05 1.12 Q3 1 -0.4917 0.6014 -0.0652 11.00000 0.05 1.11 Q4 1 -0.5747 0.6577 0.0868 11.00000 0.05 0.88 Q5 1 0.3720 0.9197 0.1612 11.00000 0.05 0.67 Q6 1 0.2975 0.8445 0.2021 11.00000 0.05 0.66 Q7 1 -0.5073 0.7579 0.0332 11.00000 0.05 0.61 Q8 1 -0.3044 0.7743 0.4116 11.00000 0.05 0.59 Q9 1 0.4642 1.0171 0.2883 11.00000 0.05 0.57 Q10 1 -0.4740 0.7785 0.0706 11.00000 0.05 0.54 Q11 1 -0.4534 0.7897 -0.0101 11.00000 0.05 0.53 Q12 1 -0.5758 0.6032 -0.0635 11.00000 0.05 0.53 Q13 1 -0.4860 0.7186 -0.1584 11.00000 0.05 0.52 Q14 1 -0.3375 0.9486 0.1623 11.00000 0.05 0.52 Q15 1 -0.4550 0.6250 -0.1282 11.00000 0.05 0.52 Q16 1 -0.4879 0.7854 0.1285 11.00000 0.05 0.51 Q17 1 -0.2977 0.9642 0.2227 11.00000 0.05 0.50 Q18 1 -0.3941 0.8756 0.1573 11.00000 0.05 0.50 Q19 1 0.4696 0.9213 0.1976 11.00000 0.05 0.50 Q20 1 -0.4337 0.7935 0.2967 11.00000 0.05 0.50