TITL 2005slh0403 in P2(1)/n CELL 0.71073 11.9856 17.7146 15.2383 90.000 101.808 90.000 ZERR 4.00 0.0009 0.0011 0.0005 0.000 0.004 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O P S CD UNIT 112 120 8 16 8 16 4 MERG 2 OMIT -3.00 55.00 OMIT 0 1 2 OMIT 2 0 0 OMIT -1 1 2 OMIT -2 1 1 OMIT -1 2 2 FMAP 2 PLAN 5 SIZE 0.10 0.36 0.38 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.026900 2.298200 EXTI 0.000581 FVAR 0.25652 C1 1 0.235179 0.855514 0.755341 11.00000 0.01269 0.04021 = 0.03745 0.01777 0.00289 0.00481 AFIX 137 H1A 2 0.249730 0.907292 0.777363 11.00000 -1.50000 H1B 2 0.156491 0.841521 0.756861 11.00000 -1.50000 H1C 2 0.246714 0.852273 0.693614 11.00000 -1.50000 AFIX 0 C2 1 0.502039 0.738894 0.889756 11.00000 0.01660 0.01401 = 0.01582 -0.00007 0.00354 0.00004 C3 1 0.443541 0.708125 0.951980 11.00000 0.02039 0.02410 = 0.02439 0.00543 0.00951 0.00577 AFIX 43 H3 2 0.372192 0.728772 0.957618 11.00000 -1.20000 AFIX 0 C4 1 0.488993 0.647686 1.005495 11.00000 0.02456 0.02726 = 0.02524 0.00979 0.01183 0.00430 AFIX 43 H4 2 0.448184 0.626454 1.046784 11.00000 -1.20000 AFIX 0 C5 1 0.594374 0.618291 0.998538 11.00000 0.02269 0.01537 = 0.01692 0.00376 0.00141 0.00252 C6 1 0.654188 0.648793 0.937986 11.00000 0.01672 0.02115 = 0.02208 0.00262 0.00544 0.00379 AFIX 43 H6 2 0.726541 0.629051 0.933601 11.00000 -1.20000 AFIX 0 C7 1 0.606875 0.708553 0.883890 11.00000 0.01704 0.01891 = 0.02042 0.00279 0.00632 -0.00014 AFIX 43 H7 2 0.647287 0.729087 0.841929 11.00000 -1.20000 AFIX 0 C8 1 0.742953 0.530535 1.056180 11.00000 0.03095 0.02507 = 0.02296 0.00561 0.00492 0.01273 AFIX 137 H8A 2 0.746368 0.510412 0.996881 11.00000 -1.50000 H8B 2 0.760165 0.490184 1.100903 11.00000 -1.50000 H8C 2 0.798908 0.571236 1.071621 11.00000 -1.50000 AFIX 0 C9 1 0.901887 0.757958 0.692594 11.00000 0.02663 0.01676 = 0.03916 -0.00552 -0.00192 -0.00051 AFIX 137 H9A 2 0.876329 0.729807 0.740228 11.00000 -1.50000 H9B 2 0.954958 0.726817 0.667136 11.00000 -1.50000 H9C 2 0.835903 0.770861 0.645500 11.00000 -1.50000 AFIX 0 C10 1 0.989909 0.965042 0.788696 11.00000 0.01347 0.01570 = 0.01918 0.00010 0.00459 0.00149 C11 1 1.023072 1.004483 0.718268 11.00000 0.01981 0.01887 = 0.01554 -0.00096 0.00540 0.00066 AFIX 43 H11 2 0.991003 0.991245 0.657968 11.00000 -1.20000 AFIX 0 C12 1 1.101576 1.062139 0.735671 11.00000 0.02203 0.02085 = 0.01615 0.00225 0.00789 -0.00082 AFIX 43 H12 2 1.123957 1.088077 0.687500 11.00000 -1.20000 AFIX 0 C13 1 1.148342 1.082515 0.824178 11.00000 0.01658 0.01705 = 0.02239 -0.00014 0.00534 -0.00236 C14 1 1.115869 1.044435 0.894770 11.00000 0.02148 0.02548 = 0.01433 0.00017 0.00085 -0.00453 AFIX 43 H14 2 1.147139 1.058254 0.955021 11.00000 -1.20000 AFIX 0 C15 1 1.037017 0.985815 0.876239 11.00000 0.01846 0.02327 = 0.01707 0.00554 0.00402 -0.00130 AFIX 43 H15 2 1.015115 0.959597 0.924418 11.00000 -1.20000 AFIX 0 C16 1 1.264326 1.170774 0.921381 11.00000 0.04317 0.03959 = 0.02471 -0.00477 0.00232 -0.02332 AFIX 137 H16A 2 1.198994 1.187514 0.945899 11.00000 -1.50000 H16B 2 1.314774 1.213773 0.918147 11.00000 -1.50000 H16C 2 1.306262 1.131759 0.960326 11.00000 -1.50000 AFIX 0 C17 1 0.441681 1.074387 0.722116 11.00000 0.01747 0.01754 = 0.01576 0.00200 0.00524 -0.00114 AFIX 43 H17 2 0.423045 1.058644 0.776960 11.00000 -1.20000 AFIX 0 C18 1 0.393731 1.140410 0.682703 11.00000 0.01668 0.01527 = 0.01889 -0.00122 0.00425 0.00109 AFIX 43 H18 2 0.343152 1.168767 0.710389 11.00000 -1.20000 AFIX 0 C19 1 0.419610 1.165217 0.602585 11.00000 0.01434 0.01470 = 0.01688 0.00080 0.00120 0.00191 C20 1 0.491122 1.119266 0.563969 11.00000 0.02781 0.02775 = 0.01755 0.00768 0.01091 0.01211 AFIX 43 H20 2 0.509099 1.132613 0.508089 11.00000 -1.20000 AFIX 0 C21 1 0.535442 1.054352 0.607603 11.00000 0.02501 0.02286 = 0.02016 0.00128 0.00908 0.00988 AFIX 43 H21 2 0.584362 1.023995 0.580510 11.00000 -1.20000 AFIX 0 C22 1 0.370373 1.236199 0.562080 11.00000 0.01477 0.01704 = 0.01758 -0.00167 0.00364 0.00399 C23 1 0.698916 1.063106 0.931936 11.00000 0.02083 0.01899 = 0.01752 0.00044 0.00681 -0.00484 AFIX 43 H23 2 0.648705 1.033622 0.958747 11.00000 -1.20000 AFIX 0 C24 1 0.753695 1.123487 0.979509 11.00000 0.02123 0.01936 = 0.01475 -0.00116 0.00564 -0.00342 AFIX 43 H24 2 0.741086 1.134767 1.037650 11.00000 -1.20000 AFIX 0 C25 1 0.827633 1.167794 0.941661 11.00000 0.01558 0.01429 = 0.01866 -0.00056 0.00309 -0.00111 C26 1 0.843227 1.147110 0.856550 11.00000 0.01947 0.01539 = 0.02070 0.00021 0.00909 -0.00238 AFIX 43 H26 2 0.893912 1.175006 0.828483 11.00000 -1.20000 AFIX 0 C27 1 0.784854 1.086061 0.813302 11.00000 0.02233 0.01647 = 0.01584 -0.00237 0.00706 -0.00007 AFIX 43 H27 2 0.796036 1.073285 0.755169 11.00000 -1.20000 AFIX 0 C28 1 0.884112 1.235553 0.984747 11.00000 0.02162 0.01750 = 0.02055 -0.00151 0.00801 -0.00537 N1 3 0.513110 1.031792 0.686345 11.00000 0.01482 0.01530 = 0.01698 0.00182 0.00156 0.00051 N2 3 0.713089 1.043980 0.849629 11.00000 0.01542 0.01494 = 0.01932 -0.00136 0.00306 -0.00203 O1 4 0.312812 0.804532 0.811696 11.00000 0.01119 0.02025 = 0.02039 0.00558 0.00341 -0.00079 O2 4 0.631255 0.559373 1.054919 11.00000 0.02668 0.02531 = 0.02329 0.01008 0.00648 0.00930 O3 4 0.958736 0.826509 0.729413 11.00000 0.01326 0.01611 = 0.02650 -0.00331 0.00290 0.00102 O4 4 1.224819 1.140510 0.833420 11.00000 0.02843 0.02647 = 0.02060 -0.00257 0.00534 -0.01348 P1 5 0.446864 0.819252 0.822794 11.00000 0.01163 0.01325 = 0.01592 0.00193 0.00478 -0.00003 P2 5 0.883824 0.891948 0.762235 11.00000 0.01158 0.01633 = 0.01598 0.00062 0.00309 0.00065 S1 6 0.489036 0.916053 0.890301 11.00000 0.01930 0.01551 = 0.01833 -0.00214 0.00805 -0.00200 S2 6 0.494573 0.818856 0.704931 11.00000 0.01817 0.01605 = 0.01568 0.00003 0.00672 -0.00107 S3 6 0.762468 0.923964 0.656961 11.00000 0.01245 0.02285 = 0.01465 0.00178 0.00267 0.00273 S4 6 0.820449 0.859339 0.866504 11.00000 0.01651 0.02404 = 0.01755 0.00509 0.00460 -0.00158 CD1 7 0.626504 0.935844 0.773911 11.00000 0.01249 0.01240 = 0.01560 0.00042 0.00451 -0.00079 H22 2 0.322850 1.261506 0.594685 11.00000 0.01935 H28 2 0.927121 1.262833 0.950607 11.00000 0.03273 HKLF 4 REM 2005slh0403 in P2(1)/n REM R1 = 0.0273 for 5988 Fo > 4sig(Fo) and 0.0399 for all 7249 data REM 383 parameters refined using 0 restraints END WGHT 0.0265 2.3235 REM Highest difference peak 0.737, deepest hole -0.627, 1-sigma level 0.083 Q1 1 1.1220 0.9362 0.6771 11.00000 0.05 0.74 Q2 1 0.4248 0.8644 0.6808 11.00000 0.05 0.56 Q3 1 0.7982 0.8219 0.7235 11.00000 0.05 0.54 Q4 1 0.8754 0.6958 0.7230 11.00000 0.05 0.49 Q5 1 1.0163 0.7105 0.6169 11.00000 0.05 0.45