TITL 04skc0005p1 in P1 CELL 0.71073 7.4774 7.7071 16.2943 88.321 86.355 89.778 ZERR 2.00 0.0006 0.0007 0.0016 0.008 0.006 0.006 LATT -1 SFAC C H N O UNIT 26 56 4 28 MERG 4 OMIT -3.00 55.00 SHEL 7 0.77 DFIX 0.84 0.02 O1W H1W O1W H2W O2W H21W O2W H22W O3W H31W O3W H32W DFIX 0.84 0.02 O4W H41W O4W H42W DANG 1.35 0.02 H1W H2W H21W H22W H31W H32W H41W H42W HTAB N21 O1W HTAB N41 O2W HTAB O32 O3W HTAB O2 O53 HTAB O3 O4W HTAB O52 O61A HTAB O1W O1B HTAB O1W O61A HTAB O2W O54B HTAB O3W O3 EQIV_$1 x-1, y, z HTAB N44 O61B_$1 HTAB N44 O62_$1 HTAB O4B O1A_$1 HTAB O53 O1W_$1 EQIV_$2 x-1, y, z+1 HTAB N44 O32_$2 HTAB N44 O31A_$2 EQIV_$3 x, y+1, z HTAB N41 O64A_$3 HTAB O2W O63_$3 HTAB O4W O34A_$3 EQIV_$4 x, y-1, z HTAB N24 O54A_$4 HTAB N24 O1B_$4 HTAB N24 O2_$4 HTAB O51B O54A_$4 HTAB O64B O61B_$4 EQIV_$5 x+1, y, z HTAB O31A O34A_$5 HTAB O3W O4A_$5 EQIV_$6 x, y, z-1 HTAB O33 O62_$6 EQIV_$7 x+1, y-1, z HTAB O62 O2W_$7 EQIV_$8 x, y, z+1 HTAB O63 O34B_$8 EQIV_$9 x-1, y+1, z HTAB O4W O31B_$9 FMAP 2 PLAN 10 SIZE 0.04 0.08 0.10 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.041600 0.084300 FVAR 1.06117 MOLE 1 C1 1 0.445664 0.251601 0.319746 11.00000 0.01702 0.01529 = 0.01644 0.00380 -0.00210 -0.00173 C2 1 0.239806 0.263299 0.317496 11.00000 0.01460 0.01294 = 0.01758 0.00011 0.00030 0.00108 AFIX 13 H2 2 0.185902 0.158863 0.347238 11.00000 -1.20000 AFIX 0 C3 1 0.179316 0.268600 0.229972 11.00000 0.01448 0.01741 = 0.01563 -0.00053 0.00025 0.00095 AFIX 13 H3 2 0.209642 0.155143 0.204219 11.00000 -1.20000 AFIX 0 C4 1 -0.024028 0.295238 0.231592 11.00000 0.01613 0.01845 = 0.01914 -0.00312 -0.00402 -0.00028 O1A 4 0.528504 0.149349 0.273054 11.00000 0.01379 0.02105 = 0.02242 -0.00596 0.00017 0.00335 O1B 4 0.517859 0.343533 0.371322 11.00000 0.01679 0.01684 = 0.01946 -0.00117 -0.00348 0.00016 O2 4 0.172145 0.413275 0.356579 11.00000 0.01547 0.02096 = 0.01736 -0.00264 0.00232 0.00356 AFIX 147 H2O 2 0.124385 0.385253 0.403110 11.00000 -1.50000 AFIX 0 O3 4 0.266341 0.402322 0.182527 11.00000 0.01658 0.02317 = 0.01853 0.00180 0.00067 0.00306 AFIX 147 H3O 2 0.220936 0.498331 0.195504 11.00000 -1.50000 AFIX 0 O4B 4 -0.113973 0.164968 0.268343 11.00000 0.01486 0.02001 = 0.02867 0.00228 -0.00160 0.00116 AFIX 147 H4 2 -0.224166 0.180153 0.263549 11.00000 -1.50000 AFIX 0 O4A 4 -0.091386 0.423714 0.202204 11.00000 0.01830 0.02418 = 0.04136 0.00829 -0.00849 0.00271 MOLE 2 C22 1 0.596371 -0.254078 0.327447 11.00000 0.02396 0.01946 = 0.01326 0.00181 -0.00025 0.00078 AFIX 23 H22A 2 0.619602 -0.373299 0.308333 11.00000 -1.20000 H22B 2 0.610761 -0.173209 0.279160 11.00000 -1.20000 AFIX 0 C23 1 0.406989 -0.242159 0.365356 11.00000 0.01877 0.01930 = 0.01606 0.00248 -0.00468 0.00165 AFIX 23 H23A 2 0.380501 -0.120913 0.380606 11.00000 -1.20000 H23B 2 0.321460 -0.275929 0.324732 11.00000 -1.20000 AFIX 0 C25 1 0.515856 -0.314345 0.501264 11.00000 0.02104 0.01706 = 0.01483 0.00087 -0.00505 -0.00346 AFIX 23 H25A 2 0.501373 -0.394718 0.549731 11.00000 -1.20000 H25B 2 0.493174 -0.194789 0.520040 11.00000 -1.20000 AFIX 0 C26 1 0.702757 -0.327463 0.463177 11.00000 0.01702 0.01990 = 0.02219 0.00481 -0.00424 -0.00024 AFIX 23 H26A 2 0.788949 -0.296204 0.503962 11.00000 -1.20000 H26B 2 0.727221 -0.448751 0.447405 11.00000 -1.20000 AFIX 0 C27 1 0.915227 -0.219354 0.352733 11.00000 0.01947 0.02368 = 0.04346 -0.00046 0.01094 0.00376 AFIX 137 H27A 2 0.942112 -0.338623 0.336610 11.00000 -1.50000 H27B 2 0.997938 -0.184638 0.393549 11.00000 -1.50000 H27C 2 0.929081 -0.141218 0.304221 11.00000 -1.50000 AFIX 0 N21 3 0.728755 -0.209661 0.388713 11.00000 0.01704 0.01294 = 0.02353 0.00104 -0.00139 0.00088 AFIX 13 H21 2 0.706735 -0.096374 0.404794 11.00000 -1.20000 AFIX 0 N24 3 0.384452 -0.358999 0.440144 11.00000 0.01575 0.01661 = 0.01641 -0.00190 -0.00014 0.00023 AFIX 23 H24A 2 0.269862 -0.348175 0.463555 11.00000 -1.20000 H24B 2 0.401040 -0.472472 0.425307 11.00000 -1.20000 AFIX 0 MOLE 3 C31 1 0.837929 -0.027189 0.090371 11.00000 0.01973 0.02004 = 0.01928 0.00032 -0.00142 -0.00102 C32 1 0.647023 0.027366 0.074509 11.00000 0.01523 0.01555 = 0.01957 0.00481 -0.00054 0.00170 AFIX 13 H32 2 0.579095 0.049501 0.128053 11.00000 -1.20000 AFIX 0 C33 1 0.559650 -0.120530 0.032330 11.00000 0.01640 0.02009 = 0.01309 0.00123 0.00157 0.00500 AFIX 13 H33 2 0.543986 -0.221125 0.072281 11.00000 -1.20000 AFIX 0 C34 1 0.376719 -0.058255 0.009623 11.00000 0.01683 0.01197 = 0.02064 -0.00144 -0.00109 -0.00036 O31A 4 0.961248 0.065859 0.049827 11.00000 0.01184 0.03310 = 0.04058 0.01566 0.00255 0.00200 AFIX 147 H31 2 1.062779 0.025348 0.058925 11.00000 -1.50000 AFIX 0 O31B 4 0.864046 -0.150674 0.136079 11.00000 0.01903 0.02889 = 0.02819 0.01219 -0.00493 -0.00053 O32 4 0.640100 0.177114 0.022178 11.00000 0.01846 0.01594 = 0.02671 0.00566 -0.00292 -0.00045 AFIX 147 H32O 2 0.627574 0.265731 0.050816 11.00000 -1.50000 AFIX 0 O33 4 0.667987 -0.173620 -0.036852 11.00000 0.02385 0.03827 = 0.01495 -0.00120 0.00002 0.02049 AFIX 147 H33O 2 0.629380 -0.128456 -0.079832 11.00000 -1.50000 AFIX 0 O34A 4 0.270599 -0.025871 0.072569 11.00000 0.01579 0.02501 = 0.01842 0.00020 0.00181 0.00252 O34B 4 0.339496 -0.040104 -0.062413 11.00000 0.02318 0.02162 = 0.01561 -0.00175 -0.00576 0.00564 MOLE 4 C42 1 0.159117 0.314741 0.902753 11.00000 0.01750 0.01500 = 0.02488 0.00022 0.00318 0.00201 AFIX 23 H42A 2 0.158241 0.237544 0.952419 11.00000 -1.20000 H42B 2 0.282542 0.316214 0.876865 11.00000 -1.20000 AFIX 0 C43 1 0.033907 0.243098 0.843417 11.00000 0.02220 0.02105 = 0.02158 -0.00357 0.00504 -0.00074 AFIX 23 H43A 2 0.046880 0.310304 0.790670 11.00000 -1.20000 H43B 2 0.066093 0.120871 0.832416 11.00000 -1.20000 AFIX 0 C45 1 -0.203698 0.433954 0.897131 11.00000 0.01645 0.02191 = 0.02683 0.00211 -0.00257 0.00309 AFIX 23 H45A 2 -0.330146 0.439583 0.918949 11.00000 -1.20000 H45B 2 -0.190516 0.508517 0.846607 11.00000 -1.20000 AFIX 0 C46 1 -0.083014 0.498443 0.960096 11.00000 0.01946 0.01743 = 0.02226 -0.00349 0.00008 0.00107 AFIX 23 H46A 2 -0.116787 0.618808 0.974155 11.00000 -1.20000 H46B 2 -0.097975 0.424830 1.010871 11.00000 -1.20000 AFIX 0 C47 1 0.227195 0.553895 0.990937 11.00000 0.02513 0.02993 = 0.02147 0.00062 -0.00741 -0.01197 AFIX 137 H47A 2 0.224237 0.469491 1.037168 11.00000 -1.50000 H47B 2 0.185527 0.666946 1.010595 11.00000 -1.50000 H47C 2 0.350144 0.564688 0.966715 11.00000 -1.50000 AFIX 0 N41 3 0.108083 0.493915 0.927569 11.00000 0.01799 0.01553 = 0.01725 0.00052 -0.00191 -0.00354 AFIX 13 H41 2 0.121665 0.568169 0.881584 11.00000 -1.20000 AFIX 0 N44 3 -0.155781 0.252136 0.877336 11.00000 0.02085 0.01884 = 0.01956 -0.00141 -0.00197 -0.00503 AFIX 23 H44A 2 -0.230575 0.212120 0.839402 11.00000 -1.20000 H44B 2 -0.170325 0.182587 0.924127 11.00000 -1.20000 AFIX 0 MOLE 5 C51 1 0.168084 0.053890 0.561320 11.00000 0.01455 0.01770 = 0.01680 0.00370 -0.00146 0.00428 C52 1 0.182202 0.235849 0.593282 11.00000 0.01888 0.01202 = 0.01615 0.00142 0.00207 -0.00163 AFIX 13 H52 2 0.198766 0.227957 0.653695 11.00000 -1.20000 AFIX 0 C53 1 0.011758 0.339097 0.578888 11.00000 0.01434 0.01489 = 0.01646 -0.00119 0.00222 -0.00020 AFIX 13 H53 2 -0.090941 0.284619 0.612405 11.00000 -1.20000 AFIX 0 C54 1 0.041140 0.522324 0.608805 11.00000 0.01295 0.01399 = 0.02077 -0.00061 -0.00173 0.00246 O51A 4 0.245903 0.006328 0.498253 11.00000 0.04043 0.01885 = 0.02521 -0.00452 0.01048 0.00270 O51B 4 0.060906 -0.044516 0.608846 11.00000 0.03038 0.01233 = 0.02696 -0.00372 0.00695 -0.00423 AFIX 147 H51 2 0.059948 -0.145042 0.590306 11.00000 -1.50000 AFIX 0 O52 4 0.326073 0.329159 0.554068 11.00000 0.01375 0.01640 = 0.02888 0.00501 -0.00010 -0.00031 AFIX 147 H52O 2 0.423084 0.289058 0.569896 11.00000 -1.50000 AFIX 0 O53 4 -0.026780 0.341970 0.494275 11.00000 0.01825 0.01581 = 0.01649 -0.00143 -0.00307 -0.00357 AFIX 147 H53O 2 -0.091097 0.256351 0.485232 11.00000 -1.50000 AFIX 0 O54A 4 0.065476 0.646100 0.556174 11.00000 0.01926 0.01280 = 0.02251 0.00047 -0.00062 -0.00036 O54B 4 0.042456 0.532672 0.684296 11.00000 0.04069 0.01937 = 0.01979 -0.00393 -0.00185 -0.00162 MOLE 6 C61 1 0.629207 0.121588 0.690773 11.00000 0.00778 0.01739 = 0.01884 0.00214 -0.00054 0.00015 C62 1 0.656570 -0.064926 0.721837 11.00000 0.01620 0.01495 = 0.01207 -0.00164 -0.00011 0.00116 AFIX 13 H62 2 0.743531 -0.125266 0.683107 11.00000 -1.20000 AFIX 0 C63 1 0.474384 -0.156913 0.724448 11.00000 0.01567 0.01407 = 0.01404 -0.00103 -0.00343 0.00222 AFIX 13 H63 2 0.431631 -0.151978 0.667508 11.00000 -1.20000 AFIX 0 C64 1 0.492671 -0.347171 0.750265 11.00000 0.01436 0.01425 = 0.01751 -0.00154 -0.00448 -0.00097 O61A 4 0.584517 0.137690 0.618148 11.00000 0.02060 0.02078 = 0.01664 0.00290 -0.00233 0.00269 O61B 4 0.653399 0.244003 0.737984 11.00000 0.02629 0.01173 = 0.02149 0.00089 -0.00299 -0.00083 O62 4 0.721530 -0.069344 0.801783 11.00000 0.01484 0.01645 = 0.01658 0.00146 -0.00326 0.00345 AFIX 147 H62O 2 0.811208 -0.135196 0.802659 11.00000 -1.50000 AFIX 0 O63 4 0.346724 -0.070006 0.776221 11.00000 0.01364 0.01862 = 0.01532 -0.00247 -0.00012 0.00121 AFIX 147 H63O 2 0.383576 -0.065956 0.823762 11.00000 -1.50000 AFIX 0 O64A 4 0.421643 -0.410700 0.812668 11.00000 0.02295 0.01978 = 0.02069 0.00350 0.00223 0.00045 O64B 4 0.596080 -0.431967 0.696204 11.00000 0.02784 0.01223 = 0.02212 -0.00036 0.00495 0.00349 AFIX 147 H64 2 0.600091 -0.537335 0.710694 11.00000 -1.50000 AFIX 0 MOLE 7 O1W 4 0.710306 0.113534 0.459178 11.00000 0.02005 0.01690 = 0.01831 -0.00001 -0.00363 0.00162 H1W 2 0.651253 0.188724 0.432727 11.00000 0.03126 H2W 2 0.662587 0.109982 0.507395 11.00000 0.04067 MOLE 8 O2W 4 0.030527 0.752667 0.802155 11.00000 0.01430 0.01761 = 0.01911 -0.00238 0.00008 -0.00168 H21W 2 0.029765 0.688801 0.761007 11.00000 0.06955 H22W 2 0.127778 0.812127 0.793431 11.00000 0.02840 MOLE 9 O3W 4 0.599650 0.456193 0.112538 11.00000 0.01700 0.02434 = 0.02620 0.00199 0.00095 -0.00099 H31W 2 0.506266 0.436224 0.141634 11.00000 0.04016 H32W 2 0.686673 0.463797 0.141758 11.00000 0.05460 MOLE 10 O4W 4 0.182076 0.739255 0.199305 11.00000 0.01813 0.02596 = 0.02318 0.00710 -0.00189 0.00024 H41W 2 0.074529 0.754442 0.189817 11.00000 0.07042 H42W 2 0.245206 0.810514 0.170623 11.00000 0.03991 HKLF 4 REM 04skc0005p1 in P1 REM R1 = 0.0377 for 3622 Fo > 4sig(Fo) and 0.0511 for all 4268 data REM 569 parameters refined using 15 restraints END WGHT 0.0416 0.0861 REM Highest difference peak 0.214, deepest hole -0.242, 1-sigma level 0.055 Q1 1 0.0681 0.6991 1.0152 11.00000 0.05 0.21 Q2 1 -0.2274 0.0181 0.9187 11.00000 0.05 0.21 Q3 1 0.2601 0.0506 0.3434 11.00000 0.05 0.20 Q4 1 -0.1390 0.2460 0.4018 11.00000 0.05 0.20 Q5 1 0.2967 0.0449 0.3992 11.00000 0.05 0.20 Q6 1 0.4523 0.1667 0.8934 11.00000 0.05 0.19 Q7 1 0.2499 0.3014 1.0885 11.00000 0.05 0.19 Q8 1 0.4558 0.0392 0.8473 11.00000 0.05 0.19 Q9 1 0.1735 -0.2157 0.5619 11.00000 0.05 0.19 Q10 1 0.5677 -0.1932 0.6178 11.00000 0.05 0.19