TITL 2011ilk0011b in Pbca CELL 0.71073 18.0324 14.0781 18.8217 90.000 90.000 90.000 ZERR 8.00 0.0008 0.0005 0.0009 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O F S UNIT 168 216 24 24 48 8 MERG 2 OMIT -3.00 55.00 OMIT 1 4 2 OMIT 1 4 8 OMIT 3 4 1 OMIT 6 1 2 OMIT 0 6 5 OMIT 1 0 4 DFIX 1.33 C15 F4A DFIX 1.33 C15 F4B DFIX 1.33 C15 F5A DFIX 1.33 C15 F5B DFIX 1.33 C15 F6A DFIX 1.33 C15 F6B DFIX 0.84 0.02 O1 H1W DFIX 0.84 0.02 O1 H2W SADI C15 F4A C15 F4B SADI C15 F5A C15 F5B SADI C15 F6A C15 F6B SADI C15 F4A C15 F5A SADI C15 F4B C15 F5B SADI C15 F4A C15 F6A SADI C15 F4B C15 F6B SADI C15 F5A C15 F6A SADI C15 F5B C15 F6B SADI S1A C1 S1B C1 EADP F4A F4B F5A F5B F6A F6B FREE F4A F5A FREE F4B F6B SHEL 7 0.84 FMAP 2 PLAN 20 ACTA 55.00 BOND BOND $H L.S. 6 TEMP -153.00 WGHT 0.043300 40.178097 EXTI 0.001890 FVAR 0.08099 0.41110 0.81325 C18 1 0.865599 0.323850 0.032482 11.00000 0.04629 0.06386 = 0.06353 0.01311 0.01246 0.01117 AFIX 33 H18A 2 0.851859 0.307673 -0.016419 11.00000 -1.50000 H18B 2 0.895949 0.381596 0.032448 11.00000 -1.50000 H18C 2 0.820618 0.334695 0.060555 11.00000 -1.50000 AFIX 0 C19 1 0.860359 0.157099 0.062389 11.00000 0.05166 0.04108 = 0.11436 -0.00860 0.02027 -0.00330 AFIX 33 H19A 2 0.845923 0.143595 0.013218 11.00000 -1.50000 H19B 2 0.815828 0.168132 0.091072 11.00000 -1.50000 H19C 2 0.887827 0.102863 0.081698 11.00000 -1.50000 AFIX 0 C20 1 0.931198 0.268791 0.135281 11.00000 0.05989 0.14825 = 0.04562 -0.02748 -0.00391 -0.01418 AFIX 33 H20A 2 0.961209 0.217256 0.155241 11.00000 -1.50000 H20B 2 0.887127 0.278511 0.164868 11.00000 -1.50000 H20C 2 0.960547 0.327358 0.134101 11.00000 -1.50000 AFIX 0 C21 1 0.977609 0.227763 0.020318 11.00000 0.03480 0.06154 = 0.05307 0.00079 0.02169 0.01508 AFIX 33 H21A 2 0.963458 0.213521 -0.028812 11.00000 -1.50000 H21B 2 1.005517 0.174156 0.040027 11.00000 -1.50000 H21C 2 1.008575 0.284956 0.021250 11.00000 -1.50000 AFIX 0 N3 3 0.908727 0.244174 0.064197 11.00000 0.01599 0.03264 = 0.03176 -0.00114 0.00439 -0.00050 F1 5 0.995498 0.995977 0.107551 11.00000 0.07540 0.08244 = 0.08759 0.04954 0.04167 0.04716 F2 5 0.918099 0.959562 0.188328 11.00000 0.03274 0.04895 = 0.06451 -0.00328 0.01584 0.00756 F3 5 1.023590 1.019347 0.215091 11.00000 0.06230 0.04248 = 0.16009 -0.03706 -0.04353 0.01359 O1 4 0.725673 0.280076 0.158136 11.00000 0.04511 0.02543 = 0.03205 -0.00236 -0.00079 -0.00002 H2W 2 0.731686 0.232581 0.184533 11.00000 -1.20000 H1W 2 0.736788 0.332672 0.176631 11.00000 -1.20000 MOLE 1 C1 1 1.107473 0.511445 0.138046 11.00000 0.03561 0.04077 = 0.02746 -0.00582 -0.00597 0.00358 C2 1 1.087667 0.680661 0.173223 11.00000 0.03304 0.03509 = 0.02337 -0.00129 -0.00636 0.00169 C3 1 1.010952 0.691408 0.168026 11.00000 0.02395 0.04295 = 0.03204 -0.00087 -0.00366 -0.00521 AFIX 43 H3 2 0.980356 0.636792 0.163603 11.00000 -1.20000 AFIX 0 C4 1 0.979015 0.780419 0.169235 11.00000 0.02545 0.04073 = 0.03333 0.00268 0.00014 -0.00287 AFIX 43 H4 2 0.926709 0.786848 0.165598 11.00000 -1.20000 AFIX 0 C5 1 1.023362 0.860736 0.175775 11.00000 0.03078 0.03719 = 0.02574 -0.00194 0.00062 -0.00081 C6 1 1.100054 0.851547 0.182527 11.00000 0.02565 0.03561 = 0.03394 -0.00073 -0.00476 -0.00301 AFIX 43 H6 2 1.130359 0.906205 0.188294 11.00000 -1.20000 AFIX 0 C7 1 1.131628 0.761555 0.180722 11.00000 0.01921 0.04226 = 0.02877 0.00160 -0.00035 -0.00199 AFIX 43 H7 2 1.183903 0.755030 0.184653 11.00000 -1.20000 AFIX 0 C8 1 1.156310 0.349694 0.121129 11.00000 0.02489 0.03610 = 0.02810 0.00297 -0.00584 0.00023 C9 1 1.164180 0.340648 0.048308 11.00000 0.04073 0.03222 = 0.02934 0.00103 -0.00028 -0.00312 AFIX 43 H9 2 1.165633 0.395926 0.019392 11.00000 -1.20000 AFIX 0 C10 1 1.169954 0.251931 0.017181 11.00000 0.03585 0.03307 = 0.03107 -0.00169 0.00364 -0.00347 AFIX 43 H10 2 1.174335 0.246340 -0.032943 11.00000 -1.20000 AFIX 0 C11 1 1.169328 0.171513 0.059215 11.00000 0.02182 0.03063 = 0.03402 -0.00042 -0.00020 -0.00112 C12 1 1.162821 0.179917 0.133410 11.00000 0.02840 0.03177 = 0.03517 0.00849 -0.00553 -0.00254 AFIX 43 H12 2 1.163095 0.124945 0.162682 11.00000 -1.20000 AFIX 0 C13 1 1.156068 0.268629 0.162942 11.00000 0.02595 0.04542 = 0.02365 -0.00028 -0.00377 0.00068 AFIX 43 H13 2 1.151133 0.274598 0.212995 11.00000 -1.20000 AFIX 0 C14 1 0.990352 0.957671 0.173211 11.00000 0.02752 0.04217 = 0.04764 0.00126 0.00415 0.00502 C15 1 1.175558 0.076400 0.027576 11.00000 0.02884 0.03012 = 0.04022 0.00689 -0.00263 -0.00555 C16 1 0.268449 0.533339 0.293214 11.00000 0.02285 0.02823 = 0.02180 0.00289 0.00005 0.00003 C17 1 0.324718 0.539713 0.353038 11.00000 0.03664 0.02947 = 0.03523 0.00434 -0.00710 0.00421 AFIX 33 H17A 2 0.325377 0.604534 0.372009 11.00000 -1.50000 H17B 2 0.374035 0.523497 0.334831 11.00000 -1.50000 H17C 2 0.311060 0.495222 0.390885 11.00000 -1.50000 AFIX 0 N1 3 1.124848 0.592788 0.174617 11.00000 0.03172 0.03664 = 0.02636 -0.00284 -0.00647 0.00526 AFIX 43 H1 2 1.164060 0.589611 0.202348 11.00000 -1.20000 AFIX 0 N2 3 1.154024 0.438847 0.155069 11.00000 0.03749 0.03187 = 0.02643 -0.00675 -0.00552 0.00180 AFIX 43 H2 2 1.185325 0.448385 0.190223 11.00000 -1.20000 AFIX 0 O2 4 0.241802 0.610085 0.269926 11.00000 0.03686 0.02495 = 0.03507 0.00111 -0.01100 -0.00005 O3 4 0.253121 0.452551 0.268342 11.00000 0.03122 0.02466 = 0.03680 -0.00279 -0.00233 0.00079 PART 1 F4A 5 1.166866 0.003543 0.073304 -21.00000 0.08672 0.03917 = 0.06343 -0.01029 0.00413 0.00108 F5A 5 1.246946 0.042057 0.032713 -21.00000 0.08672 0.03917 = 0.06343 -0.01029 0.00413 0.00108 F6A 5 1.171685 0.074043 -0.044765 -21.00000 0.08672 0.03917 = 0.06343 -0.01029 0.00413 0.00108 PART 2 F4B 5 1.125096 0.012580 0.044657 21.00000 0.08672 0.03917 = 0.06343 -0.01029 0.00413 0.00108 F5B 5 1.232207 0.063231 -0.014792 21.00000 0.08672 0.03917 = 0.06343 -0.01029 0.00413 0.00108 F6B 5 1.113400 0.056452 -0.011389 21.00000 0.08672 0.03917 = 0.06343 -0.01029 0.00413 0.00108 PART 1 S1A 6 1.036062 0.498780 0.080416 31.00000 0.03497 0.03615 = 0.03302 -0.00011 -0.00991 -0.00432 PART 2 S1B 6 1.060362 0.521173 0.060947 -31.00000 0.03190 0.02408 = 0.02749 0.00137 -0.00685 -0.00222 HKLF 4 REM 2011ilk0011b in Pbca REM R1 = 0.1104 for 3155 Fo > 4sig(Fo) and 0.1391 for all 4207 data REM 322 parameters refined using 24 restraints END WGHT 0.0403 38.2319 REM Highest difference peak 0.962, deepest hole -0.722, 1-sigma level 0.096 Q1 1 0.8996 0.1589 0.1205 11.00000 0.05 0.96 Q2 1 0.8520 0.2465 0.0186 11.00000 0.05 0.87 Q3 1 1.1302 0.0728 -0.0362 11.00000 0.05 0.84 Q4 1 1.0962 0.0423 0.0180 11.00000 0.05 0.79 Q5 1 0.9222 0.3402 0.1104 11.00000 0.05 0.77 Q6 1 1.2227 0.0055 0.0616 11.00000 0.05 0.63 Q7 1 1.2048 0.0714 -0.0416 11.00000 0.05 0.56 Q8 1 1.2560 0.0685 0.0151 11.00000 0.05 0.54 Q9 1 1.1343 0.0166 0.0689 11.00000 0.05 0.47 Q10 1 1.0134 1.0104 0.1515 11.00000 0.05 0.40 Q11 1 0.9927 0.9809 0.2483 11.00000 0.05 0.35 Q12 1 1.2540 0.5578 0.1861 11.00000 0.05 0.32 Q13 1 1.1729 0.7797 0.2477 11.00000 0.05 0.31 Q14 1 0.9866 0.9722 0.0286 11.00000 0.05 0.28 Q15 1 0.3740 0.4843 0.3783 11.00000 0.05 0.28 Q16 1 1.1921 0.1386 0.0406 11.00000 0.05 0.28 Q17 1 0.8457 0.1770 0.1472 11.00000 0.05 0.27 Q18 1 0.9446 0.4066 -0.0141 11.00000 0.05 0.27 Q19 1 1.1700 0.4592 -0.0199 11.00000 0.05 0.27 Q20 1 0.9381 0.2356 0.0324 11.00000 0.05 0.27