TITL s93 in Iba2 CELL 0.71073 24.1190 21.7004 21.8150 90.000 90.000 90.000 ZERR 8.00 0.0006 0.0003 0.0004 0.000 0.000 0.000 LATT -2 SYMM - X, - Y, Z SYMM 1/2 + X, 1/2 - Y, Z SYMM 1/2 - X, 1/2 + Y, Z SFAC C H N O F S FE UNIT 248 480 144 128 96 32 16 MERG 2 OMIT -3.00 55.00 OMIT 4 0 0 OMIT 1 3 0 OMIT 5 1 0 OMIT 2 8 0 OMIT 4 2 0 OMIT 3 1 -2 OMIT 3 1 2 OMIT 7 1 0 TWIN EQIV $1 -X+1, -Y+1, Z FREE O130 O130_$1 FREE C121 O120_$1 FREE O120 C121_$1 FREE C121 O130_$1 FREE C121 O130 FREE O120 O120_$1 FREE O130 C121_$1 FREE O130 H12D FREE F39 H11J DFIX 1.2 0.02 O112 C211 DFIX 1.5 0.02 C112 C111 C212 C211 DFIX 1.45 0.03 O111 C111 O111 C211 DFIX 31 O111 C111 O111 C211 DANG 41 O111 C112 O111 C212 DFIX 0.01 0.05 C111 C211 EADP C111 C211 EADP C112 C212 EADP C40 C50 EADP F40 F50 EADP F41 F51 EADP F42 F52 EADP O40 O50 EADP O41 O51 EADP O42 O52 EADP S40 S50 EADP O140 O141 SHEL 7 0.77 DELU 0.0005 C120 C121 O120 DELU 0.001 C40 > S40 DELU 0.0005 O40 O41 O42 O40 DELU 0.0005 F40 F41 F42 F40 DELU 0.001 C50 > S50 DELU 0.0005 O50 O51 O52 O50 DELU 0.0005 F50 F51 F52 F50 FMAP 2 PLAN 10 SIZE 0.03 0.12 0.28 ACTA BOND $H L.S. 20 TEMP -153.00 WGHT 0.103100 7.858900 BASF 0.47394 FVAR 0.06194 0.61685 1.45833 2.41881 0.83263 0.35461 FE1 7 0.749697 0.430339 0.655121 11.00000 0.02827 0.01630 = 0.02355 0.00117 0.00230 0.00141 FE2 7 0.753498 0.269514 0.654378 11.00000 0.03039 0.01604 = 0.02585 0.00105 0.00372 0.00234 MOLE 1 C1 1 0.633558 0.475473 0.795561 11.00000 0.07402 0.03205 = 0.07276 -0.01251 0.04129 -0.00340 AFIX 137 H1A 2 0.610342 0.508898 0.779631 11.00000 -1.50000 H1B 2 0.658603 0.491768 0.827003 11.00000 -1.50000 H1C 2 0.609913 0.443522 0.813575 11.00000 -1.50000 AFIX 0 C2 1 0.667345 0.447954 0.743638 11.00000 0.05329 0.02359 = 0.04039 -0.00598 0.02019 -0.00394 C3 1 0.654072 0.389441 0.715564 11.00000 0.04167 0.02183 = 0.05046 0.00135 0.01681 0.00048 C4 1 0.610177 0.348201 0.738355 11.00000 0.07162 0.03229 = 0.08903 -0.01047 0.04785 -0.00791 AFIX 137 H4A 2 0.612011 0.308804 0.716488 11.00000 -1.50000 H4B 2 0.573884 0.367268 0.731405 11.00000 -1.50000 H4C 2 0.615426 0.341089 0.782336 11.00000 -1.50000 AFIX 0 C5 1 0.611392 0.345522 0.571826 11.00000 0.03686 0.02499 = 0.04497 -0.00081 -0.00301 0.00113 AFIX 137 H5A 2 0.613840 0.386306 0.590925 11.00000 -1.50000 H5B 2 0.575260 0.327116 0.581155 11.00000 -1.50000 H5C 2 0.615537 0.349607 0.527322 11.00000 -1.50000 AFIX 0 C6 1 0.655767 0.305763 0.595973 11.00000 0.03363 0.01703 = 0.03353 0.00425 -0.00356 -0.00187 C7 1 0.670409 0.247223 0.567531 11.00000 0.03539 0.02060 = 0.03187 0.00406 -0.00081 0.00039 C8 1 0.639021 0.217196 0.517734 11.00000 0.05270 0.02855 = 0.04760 0.00356 -0.01515 0.00351 AFIX 137 H8A 2 0.624325 0.177711 0.532274 11.00000 -1.50000 H8B 2 0.663622 0.210062 0.482692 11.00000 -1.50000 H8C 2 0.608270 0.243874 0.505167 11.00000 -1.50000 AFIX 0 N1 3 0.723672 0.533663 0.737210 11.00000 0.03334 0.01922 = 0.03618 -0.00714 0.00475 -0.00065 AFIX 93 H1D 2 0.702535 0.553187 0.763742 11.00000 -1.20000 H1E 2 0.752973 0.552090 0.721660 11.00000 -1.20000 AFIX 0 N2 3 0.710933 0.474443 0.720074 11.00000 0.03649 0.01671 = 0.03014 0.00178 0.00526 0.00303 N3 3 0.686512 0.377299 0.668899 11.00000 0.02934 0.01786 = 0.02818 0.00064 0.00233 0.00123 N4 3 0.687484 0.318423 0.642361 11.00000 0.03076 0.01382 = 0.03679 0.00064 0.00899 0.00246 N5 3 0.715634 0.223130 0.590617 11.00000 0.03997 0.01303 = 0.02914 -0.00079 0.00469 -0.00208 N6 3 0.732721 0.165435 0.572277 11.00000 0.04591 0.01715 = 0.03870 -0.00607 -0.00157 0.00258 AFIX 93 H6A 2 0.713262 0.144753 0.545053 11.00000 -1.20000 H6B 2 0.763095 0.149258 0.587786 11.00000 -1.20000 AFIX 0 MOLE 2 C11 1 0.689249 0.476384 0.478471 11.00000 0.04660 0.03247 = 0.03232 0.00219 -0.00536 0.01213 AFIX 137 H11A 2 0.705967 0.516172 0.467985 11.00000 -1.50000 H11B 2 0.649782 0.482178 0.487461 11.00000 -1.50000 H11C 2 0.693366 0.447946 0.443872 11.00000 -1.50000 AFIX 0 C12 1 0.717595 0.450304 0.533385 11.00000 0.02830 0.02063 = 0.03411 0.00464 -0.00278 0.00027 C13 1 0.749194 0.392475 0.532996 11.00000 0.03319 0.02046 = 0.03110 0.00226 0.00376 -0.00380 C14 1 0.752751 0.353010 0.477793 11.00000 0.04900 0.02436 = 0.02676 0.00202 -0.00057 0.00942 AFIX 137 H14A 2 0.776815 0.317641 0.486303 11.00000 -1.50000 H14B 2 0.768175 0.376904 0.443700 11.00000 -1.50000 H14C 2 0.715619 0.338357 0.466829 11.00000 -1.50000 AFIX 0 C15 1 0.884931 0.352642 0.556065 11.00000 0.02711 0.03905 = 0.03104 0.00556 0.00213 0.00407 AFIX 137 H15A 2 0.867830 0.393340 0.551411 11.00000 -1.50000 H15B 2 0.892894 0.335383 0.515496 11.00000 -1.50000 H15C 2 0.919531 0.356583 0.579290 11.00000 -1.50000 AFIX 0 C16 1 0.846311 0.311114 0.589433 11.00000 0.02974 0.02166 = 0.02444 -0.00041 0.00009 0.00241 C17 1 0.863362 0.252146 0.617796 11.00000 0.03076 0.02273 = 0.02569 -0.00546 -0.00082 0.00316 C18 1 0.920307 0.226732 0.612861 11.00000 0.03127 0.02827 = 0.03722 0.00109 -0.00311 0.00470 AFIX 137 H18A 2 0.918642 0.184941 0.595934 11.00000 -1.50000 H18B 2 0.937376 0.225479 0.653609 11.00000 -1.50000 H18C 2 0.942508 0.252991 0.585783 11.00000 -1.50000 AFIX 0 N11 3 0.688512 0.529435 0.595965 11.00000 0.05536 0.02132 = 0.04027 -0.00263 -0.00666 0.01902 AFIX 93 H11D 2 0.672910 0.548115 0.564589 11.00000 -1.20000 H11E 2 0.686860 0.546078 0.632705 11.00000 -1.20000 AFIX 0 N12 3 0.715020 0.475171 0.587723 11.00000 0.03117 0.01955 = 0.03065 0.00544 0.00225 0.00498 N13 3 0.771304 0.380598 0.585778 11.00000 0.02903 0.01451 = 0.02656 0.00217 0.00387 0.00284 N14 3 0.793575 0.321963 0.598588 11.00000 0.03084 0.02000 = 0.01938 0.00405 -0.00249 0.00358 N15 3 0.824043 0.225786 0.648673 11.00000 0.03673 0.01864 = 0.02697 0.00073 0.00215 0.00665 N16 3 0.833782 0.169192 0.673483 11.00000 0.04198 0.02160 = 0.03987 0.00756 0.01270 0.01084 AFIX 93 H16A 2 0.866211 0.151330 0.668380 11.00000 -1.20000 H16B 2 0.807643 0.150500 0.694610 11.00000 -1.20000 AFIX 0 MOLE 3 C21 1 0.914731 0.486597 0.695185 11.00000 0.03272 0.03193 = 0.04035 0.00137 0.00224 -0.00500 AFIX 137 H21A 2 0.910927 0.523427 0.720839 11.00000 -1.50000 H21B 2 0.928704 0.498435 0.654679 11.00000 -1.50000 H21C 2 0.940790 0.457883 0.714477 11.00000 -1.50000 AFIX 0 C22 1 0.859796 0.456339 0.688452 11.00000 0.03095 0.01977 = 0.02849 0.00039 0.00462 0.00039 C23 1 0.846570 0.395605 0.714885 11.00000 0.03587 0.02502 = 0.02241 -0.00406 0.00173 0.00224 C24 1 0.890112 0.356436 0.743383 11.00000 0.03379 0.02072 = 0.03287 -0.00255 -0.00503 0.00336 AFIX 137 H24A 2 0.874376 0.316135 0.753785 11.00000 -1.50000 H24B 2 0.903856 0.376408 0.780699 11.00000 -1.50000 H24C 2 0.920796 0.350956 0.714444 11.00000 -1.50000 AFIX 0 C25 1 0.775336 0.341009 0.833292 11.00000 0.06566 0.03842 = 0.02676 -0.00030 0.00853 -0.00412 AFIX 137 H25A 2 0.785407 0.383254 0.821970 11.00000 -1.50000 H25B 2 0.805804 0.322199 0.856384 11.00000 -1.50000 H25C 2 0.741840 0.341666 0.858712 11.00000 -1.50000 AFIX 0 C26 1 0.764642 0.304427 0.776819 11.00000 0.03124 0.02560 = 0.03212 0.00308 0.00362 0.00515 C27 1 0.736883 0.243738 0.778728 11.00000 0.03091 0.02276 = 0.02687 0.00559 0.00664 0.00036 C28 1 0.721163 0.211257 0.836892 11.00000 0.04432 0.03797 = 0.03208 0.00918 0.00557 -0.00349 AFIX 137 H28A 2 0.740479 0.171586 0.839056 11.00000 -1.50000 H28B 2 0.681022 0.204283 0.837481 11.00000 -1.50000 H28C 2 0.731719 0.236686 0.872135 11.00000 -1.50000 AFIX 0 N21 3 0.822014 0.535662 0.631837 11.00000 0.03687 0.02195 = 0.04646 0.01217 -0.00306 -0.00853 AFIX 93 H21D 2 0.852789 0.557069 0.635847 11.00000 -1.20000 H21E 2 0.793942 0.551032 0.611096 11.00000 -1.20000 AFIX 0 N22 3 0.817841 0.478875 0.657669 11.00000 0.03700 0.01608 = 0.02342 0.00210 -0.00003 0.00090 N23 3 0.795240 0.380578 0.709143 11.00000 0.03174 0.01586 = 0.02127 0.00031 0.00234 0.00305 N24 3 0.776838 0.320923 0.721968 11.00000 0.02977 0.01586 = 0.02324 0.00331 0.00587 0.00340 N25 3 0.727513 0.222106 0.724494 11.00000 0.02884 0.02435 = 0.03181 0.00492 0.00490 0.00600 N26 3 0.706710 0.163655 0.719456 11.00000 0.03876 0.02184 = 0.03757 0.01037 0.00508 -0.00148 AFIX 93 H26A 2 0.700056 0.141814 0.752639 11.00000 -1.20000 H26B 2 0.699987 0.147908 0.683033 11.00000 -1.20000 AFIX 0 MOLE 4 C31 1 0.544423 0.177772 0.740910 11.00000 0.03331 0.04247 = 0.04558 -0.00645 -0.00111 -0.00557 O31 4 0.602003 0.136998 0.650632 11.00000 0.03008 0.03435 = 0.05151 -0.00109 -0.00079 0.00187 O32 4 0.555233 0.234649 0.638373 11.00000 0.03862 0.03254 = 0.07321 0.01064 0.00371 -0.00171 O33 4 0.502357 0.139229 0.640013 11.00000 0.03487 0.04469 = 0.04165 -0.00338 -0.00214 -0.00453 F31 5 0.533706 0.123128 0.765676 11.00000 0.06194 0.05281 = 0.04404 0.00173 0.00729 -0.00799 F32 5 0.503334 0.215937 0.755665 11.00000 0.04125 0.05441 = 0.06382 -0.02437 0.00656 0.00286 F33 5 0.590451 0.200310 0.766627 11.00000 0.04419 0.05928 = 0.05569 -0.01481 -0.00917 -0.00465 S31 6 0.551716 0.171569 0.657782 11.00000 0.02617 0.02856 = 0.04428 0.00245 0.00142 -0.00090 MOLE 5 SAME 0.01 C31 > S31 C34 1 0.919056 0.169681 0.434705 11.00000 0.08799 0.11344 = 0.03238 -0.00924 0.01143 0.00217 O34 4 0.858501 0.126238 0.522929 11.00000 0.07679 0.04909 = 0.05639 0.01371 -0.00790 -0.03013 O35 4 0.833833 0.221574 0.478999 11.00000 0.12414 0.05979 = 0.07883 0.00194 0.02713 0.02887 O36 4 0.821861 0.127485 0.421150 11.00000 0.09374 0.08670 = 0.08484 -0.01423 -0.05002 0.00379 F34 5 0.954122 0.194476 0.473808 11.00000 0.08399 0.20454 = 0.07825 -0.00181 0.01089 -0.06749 F35 5 0.915102 0.205163 0.385310 11.00000 0.12070 0.16945 = 0.05996 0.03774 0.03248 0.00788 F36 5 0.939666 0.116408 0.416776 11.00000 0.09841 0.18127 = 0.13450 -0.05408 0.00805 0.05768 S34 6 0.850970 0.160071 0.468064 11.00000 0.06347 0.03740 = 0.04282 0.00092 -0.00706 0.00120 MOLE 6 SAME 0.01 C31 > S31 C37 1 0.893656 0.559256 0.891682 11.00000 0.08391 0.05316 = 0.03695 -0.00081 -0.02370 -0.00924 O37 4 0.791479 0.533384 0.884562 11.00000 0.08479 0.07901 = 0.10539 -0.04209 0.05044 -0.03159 O38 4 0.854939 0.464818 0.835838 11.00000 0.12694 0.02643 = 0.05046 -0.00558 -0.01169 0.00695 O39 4 0.837158 0.563781 0.792009 11.00000 0.04745 0.03827 = 0.04892 0.00461 -0.01585 0.00179 F37 5 0.942607 0.547232 0.866568 11.00000 0.06107 0.09988 = 0.08462 -0.01047 -0.02529 0.01811 F38 5 0.888205 0.619931 0.896774 11.00000 0.09162 0.04159 = 0.06022 -0.00586 -0.02298 -0.01180 F39 5 0.893239 0.536252 0.947758 11.00000 0.18114 0.07278 = 0.03612 0.00319 -0.02351 -0.01095 S37 6 0.837726 0.526643 0.846073 11.00000 0.05524 0.02867 = 0.03660 -0.00554 0.00680 -0.00195 MOLE 7 PART 1 SAME 0.01 C31 > S31 C40 1 0.940216 0.145375 0.821163 51.00000 0.05537 0.09216 = 0.05128 -0.01919 -0.00468 -0.00249 O40 4 0.864164 0.228293 0.824245 51.00000 0.09226 0.03516 = 0.23112 0.01159 -0.05927 -0.00901 O41 4 0.835201 0.124234 0.813036 51.00000 0.05965 0.04133 = 0.06926 -0.01640 -0.00173 -0.00967 O42 4 0.872569 0.159080 0.909350 51.00000 0.07747 0.20623 = 0.04650 -0.02478 0.00326 -0.01103 F40 5 0.945341 0.148470 0.761873 51.00000 0.06315 0.43706 = 0.05774 0.03801 0.00318 0.02422 F41 5 0.951765 0.088250 0.840843 51.00000 0.06190 0.08474 = 0.16155 -0.02990 -0.03863 0.01007 F42 5 0.976379 0.183141 0.847639 51.00000 0.06025 0.08314 = 0.22604 -0.01062 -0.07723 0.00280 S40 6 0.869769 0.167488 0.844055 51.00000 0.05854 0.03722 = 0.05558 -0.00846 -0.00740 -0.00713 PART 2 SAME 0.01 C31 > S31 C50 1 0.925374 0.153569 0.872767 -51.00000 0.05537 0.09216 = 0.05128 -0.01919 -0.00468 -0.00249 O50 4 0.852635 0.214753 0.811930 -51.00000 0.09226 0.03516 = 0.23112 0.01159 -0.05927 -0.00901 O51 4 0.830735 0.112140 0.838153 -51.00000 0.05965 0.04133 = 0.06926 -0.01640 -0.00173 -0.00967 O52 4 0.900039 0.132437 0.760683 -51.00000 0.07747 0.20623 = 0.04650 -0.02478 0.00326 -0.01103 F50 5 0.903713 0.146932 0.927879 -51.00000 0.06315 0.43706 = 0.05774 0.03801 0.00318 0.02422 F51 5 0.962761 0.109391 0.863560 -51.00000 0.06190 0.08474 = 0.16155 -0.02990 -0.03863 0.01007 F52 5 0.954273 0.205905 0.871704 -51.00000 0.06025 0.08314 = 0.22604 -0.01062 -0.07723 0.00280 S50 6 0.871767 0.153597 0.814337 -51.00000 0.05854 0.03722 = 0.05558 -0.00846 -0.00740 -0.00713 MOLE 8 PART 1 O101 4 0.690511 0.065783 0.492170 21.00000 0.05256 0.03827 = 0.03694 -0.00797 -0.00169 0.00252 PART 2 O102 4 0.703972 0.091825 0.463621 -21.00000 0.10958 0.07265 = 0.05273 -0.01621 -0.00710 0.00952 MOLE 9 PART 0 O111 4 1.000000 0.500000 1.044387 10.50000 0.12987 0.14771 = 0.11842 0.00000 0.00000 -0.02880 PART 1 C111 1 0.977516 0.446176 1.013217 10.50000 0.20790 0.16938 = 0.11960 0.06121 -0.07160 -0.03910 AFIX 23 H11F 2 0.987047 0.448736 0.969150 10.50000 -1.20000 H11G 2 0.995471 0.408779 1.029996 10.50000 -1.20000 AFIX 0 C112 1 0.918667 0.439832 1.019055 10.50000 0.07936 0.10541 = 0.05829 0.06721 -0.00914 -0.00468 AFIX 137 H11H 2 0.901345 0.480666 1.017865 10.50000 -1.50000 H11I 2 0.909927 0.419754 1.058117 10.50000 -1.50000 H11J 2 0.904446 0.414734 0.985179 10.50000 -1.50000 AFIX 0 PART 2 C211 1 0.975704 0.447778 1.011806 10.50000 0.20790 0.16938 = 0.11960 0.06121 -0.07160 -0.03910 C212 1 0.921844 0.430912 1.035008 10.50000 0.07936 0.10541 = 0.05829 0.06721 -0.00914 -0.00468 AFIX 137 H21F 2 0.897696 0.467230 1.035255 10.50000 -1.50000 H21G 2 0.925596 0.414988 1.076841 10.50000 -1.50000 H21H 2 0.905623 0.399050 1.008704 10.50000 -1.50000 AFIX 0 O112 4 1.001035 0.412428 0.979765 10.50000 0.22462 0.09663 = 0.10680 -0.06861 0.10532 -0.06757 MOLE 10 PART 0 C120 1 0.587069 0.567566 0.668582 10.50000 0.02819 0.09718 = 0.06934 -0.00430 0.00225 -0.02478 AFIX 137 H12A 2 0.619995 0.541198 0.666372 10.50000 -1.50000 H12B 2 0.585730 0.587887 0.708673 10.50000 -1.50000 H12C 2 0.588833 0.598811 0.636204 10.50000 -1.50000 AFIX 0 C121 1 0.537432 0.530066 0.660390 10.50000 0.01299 0.03659 = 0.04587 0.00506 0.00658 0.00439 AFIX 23 H12D 2 0.510414 0.541116 0.692738 10.50000 -1.20000 H12E 2 0.520511 0.540578 0.620388 10.50000 -1.20000 AFIX 0 O120 4 0.545855 0.469519 0.662273 10.50000 0.28861 0.03218 = 0.59733 -0.02130 -0.31714 0.00583 MOLE 11 O130 4 0.534095 0.497786 0.562084 10.50000 0.31585 0.09478 = 0.20407 -0.07392 -0.17986 0.08510 MOLE 12 PART 1 O140 4 0.984021 0.329341 0.946687 61.00000 0.12027 0.30356 = 0.18957 0.16858 -0.01282 -0.09385 PART 2 O141 4 0.946424 0.365959 0.918533 -61.00000 0.12027 0.30356 = 0.18957 0.16858 -0.01282 -0.09385 HKLF 4 REM s93 in Iba2 REM R1 = 0.0606 for 9603 Fo > 4sig(Fo) and 0.0886 for all 12808 data REM 834 parameters refined using 242 restraints END WGHT 0.1027 7.9561 REM Highest difference peak 0.693, deepest hole -0.617, 1-sigma level 0.096 Q1 1 0.5147 0.5909 0.5622 11.00000 0.05 0.69 Q2 1 0.5178 0.5362 0.5775 11.00000 0.05 0.61 Q3 1 0.9887 0.3441 0.9704 11.00000 0.05 0.59 Q4 1 0.6524 0.0406 0.4436 11.00000 0.05 0.55 Q5 1 0.4899 0.5638 0.6945 11.00000 0.05 0.50 Q6 1 0.5095 0.4846 0.4955 11.00000 0.05 0.49 Q7 1 0.9759 0.3180 0.9136 11.00000 0.05 0.48 Q8 1 0.5000 0.5000 0.5392 10.50000 0.05 0.47 Q9 1 0.5052 0.5808 0.6880 11.00000 0.05 0.45 Q10 1 0.7233 0.2664 0.6605 11.00000 0.05 0.43