+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + s93 started at 15:07:52 on 15-Oct-2009 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 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 V = 11417.80 F(000) = 5792.0 Mu = 0.77 mm-1 Cell Wt = 11271.28 Rho = 1.639 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 BASF 0.47395 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 WGHT 0.10310 7.85890 L.S. 20 TEMP -153.00 FVAR 0.06194 0.61340 1.45853 2.42041 0.83264 0.35652 FE1 7 0.749700 0.430337 0.655121 11.00000 0.02825 0.01632 = 0.02356 0.00119 0.00231 0.00141 FE2 7 0.753500 0.269514 0.654376 11.00000 0.03039 0.01603 = 0.02584 0.00108 0.00373 0.00234 MOLE 1 C1 1 0.633549 0.475509 0.795519 11.00000 0.07389 0.03212 = 0.07284 -0.01246 0.04133 -0.00321 AFIX 137 H1A 2 0.610442 0.509022 0.779578 11.00000 -1.50000 H1B 2 0.658584 0.491693 0.827027 11.00000 -1.50000 H1C 2 0.609795 0.443612 0.813453 11.00000 -1.50000 AFIX 0 C2 1 0.667350 0.447941 0.743634 11.00000 0.05349 0.02323 = 0.04040 -0.00586 0.02025 -0.00402 C3 1 0.654084 0.389438 0.715566 11.00000 0.04156 0.02188 = 0.05059 0.00128 0.01667 0.00026 C4 1 0.610169 0.348183 0.738357 11.00000 0.07165 0.03267 = 0.08895 -0.01027 0.04796 -0.00792 AFIX 137 H4A 2 0.612038 0.308767 0.716529 11.00000 -1.50000 H4B 2 0.573875 0.367225 0.731350 11.00000 -1.50000 H4C 2 0.615382 0.341115 0.782350 11.00000 -1.50000 AFIX 0 C5 1 0.611395 0.345530 0.571817 11.00000 0.03677 0.02499 = 0.04505 -0.00087 -0.00298 0.00112 AFIX 137 H5A 2 0.614040 0.386427 0.590644 11.00000 -1.50000 H5B 2 0.575255 0.327308 0.581462 11.00000 -1.50000 H5C 2 0.615350 0.349317 0.527266 11.00000 -1.50000 AFIX 0 C6 1 0.655770 0.305776 0.595972 11.00000 0.03360 0.01702 = 0.03336 0.00414 -0.00372 -0.00191 C7 1 0.670410 0.247213 0.567506 11.00000 0.03534 0.02062 = 0.03187 0.00391 -0.00073 0.00052 C8 1 0.639048 0.217175 0.517716 11.00000 0.05264 0.02851 = 0.04785 0.00376 -0.01515 0.00347 AFIX 137 H8A 2 0.624416 0.177654 0.532235 11.00000 -1.50000 H8B 2 0.663644 0.210110 0.482655 11.00000 -1.50000 H8C 2 0.608254 0.243809 0.505185 11.00000 -1.50000 AFIX 0 N1 3 0.723680 0.533697 0.737200 11.00000 0.03341 0.01912 = 0.03608 -0.00722 0.00472 -0.00069 AFIX 93 H1D 2 0.702532 0.553229 0.763716 11.00000 -1.20000 H1E 2 0.752983 0.552123 0.721654 11.00000 -1.20000 AFIX 0 N2 3 0.710946 0.474426 0.720072 11.00000 0.03649 0.01659 = 0.03014 0.00165 0.00528 0.00302 N3 3 0.686513 0.377304 0.668898 11.00000 0.02933 0.01778 = 0.02827 0.00060 0.00245 0.00114 N4 3 0.687489 0.318424 0.642366 11.00000 0.03073 0.01382 = 0.03679 0.00072 0.00906 0.00250 N5 3 0.715629 0.223110 0.590615 11.00000 0.03994 0.01309 = 0.02914 -0.00083 0.00470 -0.00206 N6 3 0.732724 0.165458 0.572254 11.00000 0.04579 0.01714 = 0.03881 -0.00598 -0.00149 0.00232 AFIX 93 H6A 2 0.713284 0.144795 0.545000 11.00000 -1.20000 H6B 2 0.763090 0.149273 0.587773 11.00000 -1.20000 AFIX 0 MOLE 2 C11 1 0.689238 0.476359 0.478490 11.00000 0.04665 0.03241 = 0.03233 0.00204 -0.00540 0.01208 AFIX 137 H11A 2 0.706017 0.516093 0.467920 11.00000 -1.50000 H11B 2 0.649793 0.482256 0.487529 11.00000 -1.50000 H11C 2 0.693262 0.447859 0.443927 11.00000 -1.50000 AFIX 0 C12 1 0.717584 0.450312 0.533367 11.00000 0.02827 0.02066 = 0.03420 0.00480 -0.00275 0.00029 C13 1 0.749201 0.392485 0.533003 11.00000 0.03326 0.02041 = 0.03109 0.00210 0.00384 -0.00370 C14 1 0.752756 0.352980 0.477788 11.00000 0.04899 0.02433 = 0.02675 0.00198 -0.00064 0.00966 AFIX 137 H14A 2 0.776774 0.317581 0.486330 11.00000 -1.50000 H14B 2 0.768230 0.376843 0.443701 11.00000 -1.50000 H14C 2 0.715616 0.338374 0.466796 11.00000 -1.50000 AFIX 0 C15 1 0.884947 0.352634 0.556054 11.00000 0.02713 0.03915 = 0.03100 0.00555 0.00221 0.00422 AFIX 137 H15A 2 0.867826 0.393315 0.551343 11.00000 -1.50000 H15B 2 0.892955 0.335342 0.515509 11.00000 -1.50000 H15C 2 0.919523 0.356620 0.579312 11.00000 -1.50000 AFIX 0 C16 1 0.846321 0.311109 0.589417 11.00000 0.02963 0.02170 = 0.02453 -0.00042 0.00019 0.00250 C17 1 0.863354 0.252176 0.617789 11.00000 0.03077 0.02270 = 0.02556 -0.00549 -0.00073 0.00324 C18 1 0.920310 0.226707 0.612866 11.00000 0.03116 0.02803 = 0.03752 0.00107 -0.00293 0.00463 AFIX 137 H18A 2 0.918618 0.184888 0.596011 11.00000 -1.50000 H18B 2 0.937397 0.225514 0.653607 11.00000 -1.50000 H18C 2 0.942513 0.252906 0.585731 11.00000 -1.50000 AFIX 0 N11 3 0.688511 0.529418 0.595960 11.00000 0.05539 0.02126 = 0.04015 -0.00264 -0.00671 0.01890 AFIX 93 H11D 2 0.672912 0.548098 0.564583 11.00000 -1.20000 H11E 2 0.686854 0.546059 0.632700 11.00000 -1.20000 AFIX 0 N12 3 0.715003 0.475186 0.587725 11.00000 0.03124 0.01965 = 0.03056 0.00539 0.00223 0.00498 N13 3 0.771305 0.380611 0.585788 11.00000 0.02897 0.01452 = 0.02655 0.00218 0.00388 0.00296 N14 3 0.793571 0.321960 0.598589 11.00000 0.03095 0.02000 = 0.01936 0.00409 -0.00253 0.00359 N15 3 0.824043 0.225787 0.648666 11.00000 0.03675 0.01866 = 0.02707 0.00062 0.00212 0.00662 N16 3 0.833789 0.169185 0.673500 11.00000 0.04192 0.02186 = 0.03999 0.00767 0.01273 0.01095 AFIX 93 H16A 2 0.866223 0.151330 0.668413 11.00000 -1.20000 H16B 2 0.807648 0.150492 0.694622 11.00000 -1.20000 AFIX 0 MOLE 3 C21 1 0.914725 0.486596 0.695206 11.00000 0.03277 0.03185 = 0.04035 0.00153 0.00243 -0.00506 AFIX 137 H21A 2 0.910887 0.523476 0.720782 11.00000 -1.50000 H21B 2 0.928753 0.498354 0.654700 11.00000 -1.50000 H21C 2 0.940757 0.457920 0.714596 11.00000 -1.50000 AFIX 0 C22 1 0.859798 0.456324 0.688441 11.00000 0.03101 0.01961 = 0.02841 0.00041 0.00457 0.00045 C23 1 0.846568 0.395597 0.714880 11.00000 0.03580 0.02504 = 0.02235 -0.00406 0.00167 0.00222 C24 1 0.890098 0.356433 0.743384 11.00000 0.03397 0.02061 = 0.03281 -0.00264 -0.00509 0.00344 AFIX 137 H24A 2 0.874370 0.316116 0.753740 11.00000 -1.50000 H24B 2 0.903805 0.376383 0.780728 11.00000 -1.50000 H24C 2 0.920806 0.350991 0.714469 11.00000 -1.50000 AFIX 0 C25 1 0.775340 0.340986 0.833282 11.00000 0.06565 0.03851 = 0.02675 -0.00029 0.00857 -0.00425 AFIX 137 H25A 2 0.785649 0.383161 0.821963 11.00000 -1.50000 H25B 2 0.805647 0.322013 0.856502 11.00000 -1.50000 H25C 2 0.741772 0.341863 0.858578 11.00000 -1.50000 AFIX 0 C26 1 0.764644 0.304435 0.776819 11.00000 0.03134 0.02565 = 0.03220 0.00314 0.00364 0.00521 C27 1 0.736890 0.243748 0.778739 11.00000 0.03097 0.02258 = 0.02694 0.00554 0.00665 0.00035 C28 1 0.721158 0.211248 0.836876 11.00000 0.04442 0.03805 = 0.03196 0.00909 0.00556 -0.00356 AFIX 137 H28A 2 0.740403 0.171530 0.838980 11.00000 -1.50000 H28B 2 0.681005 0.204364 0.837496 11.00000 -1.50000 H28C 2 0.731789 0.236615 0.872135 11.00000 -1.50000 AFIX 0 N21 3 0.822021 0.535660 0.631867 11.00000 0.03698 0.02192 = 0.04629 0.01203 -0.00299 -0.00851 AFIX 93 H21D 2 0.852804 0.557054 0.635878 11.00000 -1.20000 H21E 2 0.793950 0.551050 0.611138 11.00000 -1.20000 AFIX 0 N22 3 0.817834 0.478865 0.657681 11.00000 0.03702 0.01626 = 0.02324 0.00203 0.00002 0.00091 N23 3 0.795241 0.380569 0.709137 11.00000 0.03166 0.01608 = 0.02123 0.00024 0.00236 0.00312 N24 3 0.776842 0.320933 0.721980 11.00000 0.02982 0.01585 = 0.02322 0.00346 0.00584 0.00344 N25 3 0.727514 0.222108 0.724483 11.00000 0.02888 0.02423 = 0.03183 0.00483 0.00484 0.00605 N26 3 0.706715 0.163637 0.719467 11.00000 0.03873 0.02172 = 0.03764 0.01018 0.00513 -0.00158 AFIX 93 H26A 2 0.700071 0.141805 0.752658 11.00000 -1.20000 H26B 2 0.699986 0.147877 0.683051 11.00000 -1.20000 AFIX 0 MOLE 4 C31 1 0.544435 0.177758 0.740909 11.00000 0.03322 0.04262 = 0.04555 -0.00651 -0.00098 -0.00576 O31 4 0.601999 0.136993 0.650625 11.00000 0.03005 0.03439 = 0.05149 -0.00125 -0.00063 0.00178 O32 4 0.555238 0.234656 0.638401 11.00000 0.03863 0.03248 = 0.07311 0.01074 0.00357 -0.00172 O33 4 0.502347 0.139243 0.640037 11.00000 0.03503 0.04473 = 0.04151 -0.00340 -0.00214 -0.00454 F31 5 0.533714 0.123128 0.765667 11.00000 0.06181 0.05291 = 0.04403 0.00185 0.00738 -0.00788 F32 5 0.503329 0.215942 0.755663 11.00000 0.04115 0.05436 = 0.06388 -0.02431 0.00647 0.00283 F33 5 0.590446 0.200313 0.766637 11.00000 0.04420 0.05939 = 0.05560 -0.01475 -0.00913 -0.00469 S31 6 0.551719 0.171564 0.657778 11.00000 0.02619 0.02855 = 0.04429 0.00250 0.00146 -0.00088 MOLE 5 SAME 0.01 C31 > S31 C34 1 0.919065 0.169675 0.434699 11.00000 0.08746 0.11274 = 0.03270 -0.00922 0.01141 0.00234 O34 4 0.858524 0.126254 0.522925 11.00000 0.07667 0.04903 = 0.05650 0.01365 -0.00798 -0.03019 O35 4 0.833819 0.221560 0.479031 11.00000 0.12401 0.05970 = 0.07890 0.00185 0.02703 0.02897 O36 4 0.821890 0.127468 0.421137 11.00000 0.09415 0.08648 = 0.08475 -0.01415 -0.05001 0.00390 F34 5 0.954129 0.194488 0.473778 11.00000 0.08359 0.20419 = 0.07837 -0.00170 0.01111 -0.06673 F35 5 0.915127 0.205152 0.385287 11.00000 0.12078 0.16975 = 0.05972 0.03768 0.03239 0.00761 F36 5 0.939643 0.116395 0.416790 11.00000 0.09801 0.18237 = 0.13445 -0.05423 0.00800 0.05794 S34 6 0.850967 0.160073 0.468066 11.00000 0.06347 0.03735 = 0.04280 0.00090 -0.00707 0.00118 MOLE 6 SAME 0.01 C31 > S31 C37 1 0.893678 0.559254 0.891680 11.00000 0.08372 0.05338 = 0.03709 -0.00090 -0.02378 -0.00934 O37 4 0.791490 0.533394 0.884583 11.00000 0.08507 0.07913 = 0.10491 -0.04175 0.05029 -0.03174 O38 4 0.854941 0.464827 0.835849 11.00000 0.12695 0.02627 = 0.05065 -0.00553 -0.01166 0.00692 O39 4 0.837147 0.563786 0.792002 11.00000 0.04740 0.03832 = 0.04904 0.00475 -0.01581 0.00167 F37 5 0.942602 0.547218 0.866573 11.00000 0.06108 0.09999 = 0.08433 -0.01057 -0.02526 0.01796 F38 5 0.888201 0.619939 0.896774 11.00000 0.09179 0.04155 = 0.06016 -0.00592 -0.02300 -0.01186 F39 5 0.893220 0.536257 0.947755 11.00000 0.18083 0.07279 = 0.03607 0.00336 -0.02346 -0.01090 S37 6 0.837720 0.526638 0.846078 11.00000 0.05519 0.02868 = 0.03663 -0.00555 0.00682 -0.00194 MOLE 7 PART 1 SAME 0.01 C31 > S31 C40 1 0.940218 0.145371 0.821174 51.00000 0.05536 0.09229 = 0.05123 -0.01930 -0.00470 -0.00260 O40 4 0.864148 0.228323 0.824206 51.00000 0.09271 0.03504 = 0.23136 0.01161 -0.05917 -0.00903 O41 4 0.835207 0.124210 0.813046 51.00000 0.05957 0.04120 = 0.06926 -0.01635 -0.00187 -0.00964 O42 4 0.872570 0.159011 0.909344 51.00000 0.07714 0.20650 = 0.04646 -0.02470 0.00309 -0.01089 F40 5 0.945363 0.148461 0.761896 51.00000 0.06317 0.43584 = 0.05789 0.03843 0.00322 0.02361 F41 5 0.951772 0.088213 0.840841 51.00000 0.06159 0.08499 = 0.16029 -0.03001 -0.03806 0.00998 F42 5 0.976399 0.183149 0.847616 51.00000 0.06025 0.08322 = 0.22707 -0.01136 -0.07778 0.00318 S40 6 0.869766 0.167494 0.844052 51.00000 0.05860 0.03713 = 0.05556 -0.00845 -0.00748 -0.00718 PART 2 SAME 0.01 C31 > S31 C50 1 0.925307 0.153291 0.872868 -51.00000 0.05536 0.09229 = 0.05123 -0.01930 -0.00470 -0.00260 O50 4 0.852743 0.214792 0.812033 -51.00000 0.09271 0.03504 = 0.23136 0.01161 -0.05917 -0.00903 O51 4 0.830626 0.112148 0.838042 -51.00000 0.05957 0.04120 = 0.06926 -0.01635 -0.00187 -0.00964 O52 4 0.900069 0.132434 0.760727 -51.00000 0.07714 0.20650 = 0.04646 -0.02470 0.00309 -0.01089 F50 5 0.903631 0.146276 0.927908 -51.00000 0.06317 0.43584 = 0.05789 0.03843 0.00322 0.02361 F51 5 0.962786 0.109219 0.863440 -51.00000 0.06159 0.08499 = 0.16029 -0.03001 -0.03806 0.00998 F52 5 0.954135 0.205682 0.872229 -51.00000 0.06025 0.08322 = 0.22707 -0.01136 -0.07778 0.00318 S50 6 0.871756 0.153578 0.814376 -51.00000 0.05860 0.03713 = 0.05556 -0.00845 -0.00748 -0.00718 MOLE 8 PART 1 O101 4 0.690515 0.065773 0.492208 21.00000 0.05261 0.03805 = 0.03619 -0.00778 -0.00178 0.00267 PART 2 O102 4 0.703923 0.091661 0.463615 -21.00000 0.11042 0.07445 = 0.05307 -0.01661 -0.00741 0.01035 MOLE 9 PART 0 O111 4 1.000000 0.500000 1.044368 10.50000 0.12977 0.14725 = 0.11966 0.00000 0.00000 -0.02820 PART 1 C111 1 0.977491 0.446196 1.013194 10.50000 0.20802 0.16708 = 0.11978 0.06053 -0.07158 -0.03744 AFIX 23 H11F 2 0.986996 0.448807 0.969123 10.50000 -1.20000 H11G 2 0.995510 0.408811 1.029916 10.50000 -1.20000 AFIX 0 C112 1 0.918653 0.439667 1.019017 10.50000 0.07884 0.10617 = 0.05908 0.06718 -0.00888 -0.00450 AFIX 137 H11H 2 0.901290 0.480495 1.018639 10.50000 -1.50000 H11I 2 0.909992 0.418829 1.057704 10.50000 -1.50000 H11J 2 0.904406 0.415210 0.984694 10.50000 -1.50000 AFIX 0 PART 2 C211 1 0.975721 0.447758 1.011765 10.50000 0.20802 0.16708 = 0.11978 0.06053 -0.07158 -0.03744 C212 1 0.921845 0.430853 1.034954 10.50000 0.07884 0.10617 = 0.05908 0.06718 -0.00888 -0.00450 AFIX 137 H21F 2 0.897550 0.467051 1.034751 10.50000 -1.50000 H21G 2 0.925539 0.415374 1.076958 10.50000 -1.50000 H21H 2 0.905828 0.398645 1.008916 10.50000 -1.50000 AFIX 0 O112 4 1.001210 0.412296 0.979891 10.50000 0.22184 0.09686 = 0.10699 -0.06890 0.10450 -0.06754 MOLE 10 PART 0 C120 1 0.587073 0.567654 0.668573 10.50000 0.02781 0.09707 = 0.07048 -0.00115 0.00239 -0.02554 AFIX 137 H12A 2 0.620051 0.541388 0.666108 10.50000 -1.50000 H12B 2 0.585772 0.587702 0.708801 10.50000 -1.50000 H12C 2 0.588705 0.599119 0.636399 10.50000 -1.50000 AFIX 0 C121 1 0.537450 0.530039 0.660246 10.50000 0.01278 0.03623 = 0.04674 0.00689 0.00664 0.00367 AFIX 23 H12D 2 0.511137 0.539004 0.693915 10.50000 -1.20000 H12E 2 0.519360 0.541862 0.621243 10.50000 -1.20000 AFIX 0 O120 4 0.547644 0.470044 0.659321 10.50000 0.29291 0.03439 = 0.62682 -0.05679 -0.32652 0.02593 MOLE 11 O130 4 0.533669 0.497584 0.562465 10.50000 0.31829 0.09674 = 0.20370 -0.07670 -0.18174 0.08943 MOLE 12 PART 1 O140 4 0.984031 0.329290 0.946517 61.00000 0.11817 0.30461 = 0.19268 0.17216 -0.01267 -0.09189 PART 2 O141 4 0.946479 0.365960 0.918550 -61.00000 0.11817 0.30461 = 0.19268 0.17216 -0.01267 -0.09189 HKLF 4 Covalent radii and connectivity table for s93 in Iba2 C 0.770 H 0.320 N 0.700 O 0.660 F 0.640 S 1.030 FE 1.240 Fe1 - N13 N3 N23 N2 N12 N22 Fe2 - N14 N4 N24 N5 N25 N15 C1 - C2 C2 - N2 C3 C1 C3 - N3 C2 C4 C4 - C3 C5 - C6 C6 - N4 C7 C5 C7 - N5 C6 C8 C8 - C7 N1 - N2 N2 - C2 N1 Fe1 N3 - C3 N4 Fe1 N4 - C6 N3 Fe2 N5 - C7 N6 Fe2 N6 - N5 C11 - C12 C12 - N12 C13 C11 C13 - N13 C12 C14 C14 - C13 C15 - C16 C16 - N14 C17 C15 C17 - N15 C16 C18 C18 - C17 N11 - N12 N12 - C12 N11 Fe1 N13 - C13 N14 Fe1 N14 - C16 N13 Fe2 N15 - C17 N16 Fe2 N16 - N15 C21 - C22 C22 - N22 C23 C21 C23 - N23 C22 C24 C24 - C23 C25 - C26 C26 - N24 C27 C25 C27 - N25 C26 C28 C28 - C27 N21 - N22 N22 - C22 N21 Fe1 N23 - C23 N24 Fe1 N24 - C26 N23 Fe2 N25 - C27 N26 Fe2 N26 - N25 C31 - F31 F32 F33 S31 O31 - S31 O32 - S31 O33 - S31 F31 - C31 F32 - C31 F33 - C31 S31 - O31 O33 O32 C31 C34 - F34 F36 F35 S34 O34 - S34 O35 - S34 O36 - S34 F34 - C34 F35 - C34 F36 - C34 S34 - O34 O35 O36 C34 C37 - F39 F37 F38 S37 O37 - S37 O38 - S37 O39 - S37 F37 - C37 F38 - C37 F39 - C37 S37 - O37 O38 O39 C37 C40_a - F40_a F42_a F41_a S40_a O40_a - S40_a O41_a - S40_a O42_a - S40_a F40_a - C40_a F41_a - C40_a F42_a - C40_a S40_a - O40_a O41_a O42_a C40_a C50_b - F50_b F51_b F52_b S50_b O50_b - S50_b O51_b - S50_b O52_b - S50_b F50_b - C50_b F51_b - C50_b F52_b - C50_b S50_b - O50_b O52_b O51_b C50_b O101_a - no bonds found O102_b - no bonds found O111 - C111_a C111_$2a C211_b C211_$2b C111_a - C112_a O111 C112_a - C111_a C211_b - O112_b C212_b O111 C212_b - C211_b O112_b - C211_b C120 - C121 C121 - O120 C120 O120 - C121 O130 - no bonds found O140_a - no bonds found O141_b - no bonds found Operators for generating equivalent atoms: $1 -x+1, -y+1, z $2 -x+2, -y+1, z Floating origin restraints generated h k l Fo^2 Sigma Why rejected 15 0 21 150.22 27.70 observed but should be systematically absent 1 0 13 4.20 1.05 observed but should be systematically absent 13 0 -7 5.31 1.06 observed but should be systematically absent 85432 Reflections read, of which 2296 rejected -30 =< h =< 31, -28 =< k =< 28, -27 =< l =< 28, Max. 2-theta = 54.96 3 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Su of mean(Fo^2) 7 8 -23 30.43 4.15 2 29.45 19 5 -20 15.81 2.90 2 14.73 9 13 -20 12.23 2.97 3 20.52 6 15 -19 8.87 1.73 3 8.85 12 17 -15 6.78 1.75 3 20.42 13 18 -13 26.49 2.52 3 17.39 19 10 -11 16.50 1.16 6 7.10 3 25 -10 5.35 3.15 2 19.23 17 13 -8 4.53 0.64 6 4.83 21 17 -8 5.26 1.76 3 19.24 3 12 -7 359.52 3.26 10 16.71 11 12 -5 222.21 1.00 9 17.38 11 12 -3 147.00 1.45 10 7.40 2 2 -2 110.04 0.91 16 6.14 15 15 -2 10.16 0.85 5 19.29 3 2 -1 1200.09 10.66 12 65.21 11 12 -1 75.56 0.80 9 4.51 14 16 0 39.63 1.46 6 14.97 2 2 2 109.52 1.03 16 5.18 3 15 2 4.84 0.53 8 6.72 6 14 4 149.11 0.93 10 8.68 0 20 4 239.63 7.64 3 51.83 3 18 5 87.14 0.88 10 5.46 17 9 10 12.47 0.65 9 15.69 15 19 14 6.69 0.90 4 7.10 17 1 20 3.11 0.83 10 6.26 9 15 20 11.55 1.58 5 8.66 27 Inconsistent equivalents 12808 Unique reflections, of which 0 suppressed R(int) = 0.0672 R(sigma) = 0.0553 Friedel opposites not merged Maximum memory for data reduction = 7934 / 153633 Special position constraints for O111 x = 1.0000 y = 0.5000 U23 = 0 U13 = 0 sof = 0.50000 Input constraints retained (at least in part) for sof Default effective X-H distances for T = -153.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. ** Cell contents from UNIT instruction and atom list do not agree ** Unit-cell contents from UNIT instruction and atom list resp. C 248.00 248.00 H 480.00 436.00 N 144.00 144.00 O 128.00 128.00 F 96.00 96.00 S 32.00 32.00 FE 16.00 16.00 Least-squares cycle 1 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 1 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 1.4318 1.5000 -0.0682 0.0200 DFIX C112_a C111_a 0.0387 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0606 0.0200 SAME/SADI C34 O34 C37 O37 0.0045 0.0010 DELU C40_a S40_a -0.0065 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0059 0.0010 DELU C50_b F51_b -0.0035 0.0010 DELU C50_b O51_b 0.0031 0.0010 DELU F50_b F51_b -0.0035 0.0010 DELU F50_b S50_b 0.0042 0.0010 DELU F51_b F52_b -0.0036 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.044 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 0.033 OSF 2 0.61538 0.03814 0.052 FVAR 2 3 1.45825 0.02018 -0.014 FVAR 3 4 2.41999 0.03160 -0.013 FVAR 4 5 0.83262 0.00380 -0.006 FVAR 5 6 0.35547 0.01320 -0.079 FVAR 6 7 0.47395 0.02059 0.000 BASF 1 Mean shift/su = 0.027 Maximum = 0.643 for z O120 Max. shift = 0.032 A for O120 Max. dU =-0.008 for O120 Least-squares cycle 2 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 2 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 1.4319 1.5000 -0.0681 0.0200 DFIX C112_a C111_a 0.0391 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0605 0.0200 SAME/SADI C34 O34 C37 O37 0.0058 0.0010 DELU C120 O120 0.0045 0.0010 DELU C40_a S40_a -0.0065 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0061 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0036 0.0010 DELU F50_b S50_b 0.0040 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.003 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.045 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 0.002 OSF 2 0.61610 0.03811 0.019 FVAR 2 3 1.45817 0.02019 -0.004 FVAR 3 4 2.42002 0.03162 0.001 FVAR 4 5 0.83258 0.00380 -0.010 FVAR 5 6 0.35491 0.01323 -0.043 FVAR 6 7 0.47401 0.02061 0.003 BASF 1 Mean shift/su = 0.020 Maximum = -1.030 for U12 O120 Max. shift = 0.030 A for H21H_b Max. dU =-0.005 for O120 Least-squares cycle 3 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 3 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 1.4319 1.5000 -0.0681 0.0200 DFIX C112_a C111_a 0.0393 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0607 0.0200 SAME/SADI C34 O34 C37 O37 0.0042 0.0010 DELU C120 O120 0.0045 0.0010 DELU C40_a S40_a -0.0065 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0061 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0037 0.0010 DELU F50_b S50_b 0.0039 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.044 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 0.001 OSF 2 0.61602 0.03804 -0.002 FVAR 2 3 1.45805 0.02018 -0.006 FVAR 3 4 2.41947 0.03160 -0.017 FVAR 4 5 0.83261 0.00380 0.007 FVAR 5 6 0.35504 0.01324 0.010 FVAR 6 7 0.47398 0.02060 -0.002 BASF 1 Mean shift/su = 0.014 Maximum = -0.574 for U12 O120 Max. shift = 0.019 A for H11J_a Max. dU =-0.001 for O130 Least-squares cycle 4 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 4 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 1.4318 1.5000 -0.0682 0.0200 DFIX C112_a C111_a 0.0394 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0609 0.0200 SAME/SADI C34 O34 C37 O37 0.0045 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0061 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0037 0.0010 DELU F50_b S50_b 0.0040 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 -0.005 OSF 2 0.61620 0.03796 0.005 FVAR 2 3 1.45806 0.02018 0.001 FVAR 3 4 2.41938 0.03159 -0.003 FVAR 4 5 0.83261 0.00380 0.001 FVAR 5 6 0.35501 0.01324 -0.003 FVAR 6 7 0.47398 0.02059 0.000 BASF 1 Mean shift/su = 0.009 Maximum = -0.278 for U12 O120 Max. shift = 0.010 A for H21H_b Max. dU = 0.001 for O120 Least-squares cycle 5 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 5 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 1.4317 1.5000 -0.0683 0.0200 DFIX C112_a C111_a 0.0395 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0610 0.0200 SAME/SADI C34 O34 C37 O37 0.0045 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0060 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0037 0.0010 DELU F50_b S50_b 0.0041 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 -0.002 OSF 2 0.61634 0.03789 0.004 FVAR 2 3 1.45810 0.02018 0.002 FVAR 3 4 2.41910 0.03159 -0.009 FVAR 4 5 0.83262 0.00380 0.003 FVAR 5 6 0.35504 0.01324 0.002 FVAR 6 7 0.47395 0.02059 -0.001 BASF 1 Mean shift/su = 0.005 Maximum = -0.185 for U12 O120 Max. shift = 0.006 A for H11H_a Max. dU = 0.000 for O130 Least-squares cycle 6 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 6 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 1.4316 1.5000 -0.0684 0.0200 DFIX C112_a C111_a 0.0395 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0610 0.0200 SAME/SADI C34 O34 C37 O37 0.0044 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0060 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0037 0.0010 DELU F50_b S50_b 0.0041 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 0.000 OSF 2 0.61652 0.03784 0.005 FVAR 2 3 1.45810 0.02018 0.000 FVAR 3 4 2.41905 0.03158 -0.002 FVAR 4 5 0.83262 0.00380 0.000 FVAR 5 6 0.35499 0.01324 -0.004 FVAR 6 7 0.47395 0.02059 0.000 BASF 1 Mean shift/su = 0.003 Maximum = -0.105 for U12 O120 Max. shift = 0.003 A for H21F_b Max. dU = 0.000 for O130 Least-squares cycle 7 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 7 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint 1.4315 1.5000 -0.0685 0.0200 DFIX C112_a C111_a 0.0396 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0611 0.0200 SAME/SADI C34 O34 C37 O37 0.0044 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0060 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0036 0.0010 DELU F50_b S50_b 0.0041 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 0.000 OSF 2 0.61659 0.03780 0.002 FVAR 2 3 1.45815 0.02018 0.002 FVAR 3 4 2.41894 0.03158 -0.004 FVAR 4 5 0.83262 0.00380 0.001 FVAR 5 6 0.35494 0.01324 -0.004 FVAR 6 7 0.47394 0.02059 0.000 BASF 1 Mean shift/su = 0.002 Maximum = -0.076 for U12 O120 Max. shift = 0.002 A for H11H_a Max. dU = 0.000 for O120 Least-squares cycle 8 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 8 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint 1.4316 1.5000 -0.0684 0.0200 DFIX C112_a C111_a 0.0396 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0611 0.0200 SAME/SADI C34 O34 C37 O37 0.0044 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0060 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0036 0.0010 DELU F50_b S50_b 0.0041 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 0.000 OSF 2 0.61666 0.03779 0.002 FVAR 2 3 1.45818 0.02019 0.002 FVAR 3 4 2.41891 0.03158 -0.001 FVAR 4 5 0.83262 0.00380 0.000 FVAR 5 6 0.35487 0.01324 -0.005 FVAR 6 7 0.47394 0.02059 0.000 BASF 1 Mean shift/su = 0.001 Maximum = -0.039 for U12 O120 Max. shift = 0.001 A for O120 Max. dU = 0.000 for C111_a Least-squares cycle 9 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 9 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint 1.4315 1.5000 -0.0685 0.0200 DFIX C112_a C111_a 0.0396 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0611 0.0200 SAME/SADI C34 O34 C37 O37 0.0044 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0060 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0036 0.0010 DELU F50_b S50_b 0.0041 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 -0.001 OSF 2 0.61671 0.03777 0.001 FVAR 2 3 1.45822 0.02019 0.002 FVAR 3 4 2.41887 0.03158 -0.001 FVAR 4 5 0.83263 0.00380 0.001 FVAR 5 6 0.35483 0.01324 -0.003 FVAR 6 7 0.47394 0.02059 0.000 BASF 1 Mean shift/su = 0.001 Maximum = -0.033 for U12 O120 Max. shift = 0.001 A for H11J_a Max. dU = 0.000 for C111_a Least-squares cycle 10 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 10 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint 1.4316 1.5000 -0.0684 0.0200 DFIX C112_a C111_a 0.0396 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0611 0.0200 SAME/SADI C34 O34 C37 O37 0.0044 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0060 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0036 0.0010 DELU F50_b S50_b 0.0041 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 -0.002 OSF 2 0.61675 0.03776 0.001 FVAR 2 3 1.45824 0.02019 0.001 FVAR 3 4 2.41886 0.03158 0.000 FVAR 4 5 0.83263 0.00380 0.000 FVAR 5 6 0.35478 0.01324 -0.004 FVAR 6 7 0.47394 0.02059 0.000 BASF 1 Mean shift/su = 0.001 Maximum = -0.015 for U12 O120 Max. shift = 0.000 A for O120 Max. dU = 0.000 for C111_a Least-squares cycle 11 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 11 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint 1.4316 1.5000 -0.0684 0.0200 DFIX C112_a C111_a 0.0396 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0611 0.0200 SAME/SADI C34 O34 C37 O37 0.0044 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0060 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0036 0.0010 DELU F50_b S50_b 0.0041 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 -0.001 OSF 2 0.61678 0.03775 0.001 FVAR 2 3 1.45826 0.02019 0.001 FVAR 3 4 2.41884 0.03158 -0.001 FVAR 4 5 0.83263 0.00380 0.000 FVAR 5 6 0.35474 0.01325 -0.002 FVAR 6 7 0.47394 0.02059 0.000 BASF 1 Mean shift/su = 0.000 Maximum = -0.014 for U12 O120 Max. shift = 0.000 A for H11H_a Max. dU = 0.000 for C111_a Least-squares cycle 12 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 12 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint 1.4316 1.5000 -0.0684 0.0200 DFIX C112_a C111_a 0.0396 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0611 0.0200 SAME/SADI C34 O34 C37 O37 0.0044 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0060 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0036 0.0010 DELU F50_b S50_b 0.0041 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 0.001 OSF 2 0.61679 0.03774 0.000 FVAR 2 3 1.45827 0.02019 0.001 FVAR 3 4 2.41883 0.03158 0.000 FVAR 4 5 0.83263 0.00380 0.000 FVAR 5 6 0.35471 0.01325 -0.002 FVAR 6 7 0.47394 0.02059 0.000 BASF 1 Mean shift/su = 0.000 Maximum = -0.007 for U12 O120 Max. shift = 0.000 A for O120 Max. dU = 0.000 for C111_a Least-squares cycle 13 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 13 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint 1.4316 1.5000 -0.0684 0.0200 DFIX C112_a C111_a 0.0396 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0611 0.0200 SAME/SADI C34 O34 C37 O37 0.0044 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0060 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0036 0.0010 DELU F50_b S50_b 0.0041 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 0.000 OSF 2 0.61681 0.03774 0.001 FVAR 2 3 1.45829 0.02019 0.001 FVAR 3 4 2.41882 0.03158 0.000 FVAR 4 5 0.83263 0.00380 0.000 FVAR 5 6 0.35469 0.01325 -0.002 FVAR 6 7 0.47394 0.02059 0.000 BASF 1 Mean shift/su = 0.000 Maximum = -0.006 for U12 O120 Max. shift = 0.000 A for O140_a Max. dU = 0.000 for C111_a Least-squares cycle 14 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 14 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint 1.4317 1.5000 -0.0683 0.0200 DFIX C112_a C111_a 0.0396 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0611 0.0200 SAME/SADI C34 O34 C37 O37 0.0044 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0060 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0036 0.0010 DELU F50_b S50_b 0.0041 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 0.000 OSF 2 0.61682 0.03774 0.000 FVAR 2 3 1.45830 0.02019 0.000 FVAR 3 4 2.41882 0.03158 0.000 FVAR 4 5 0.83263 0.00380 0.000 FVAR 5 6 0.35467 0.01325 -0.002 FVAR 6 7 0.47394 0.02059 0.000 BASF 1 Mean shift/su = 0.000 Maximum = -0.004 for U12 C111_a Max. shift = 0.000 A for O140_a Max. dU = 0.000 for C111_a Least-squares cycle 15 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 15 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint 1.4317 1.5000 -0.0683 0.0200 DFIX C112_a C111_a 0.0396 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0611 0.0200 SAME/SADI C34 O34 C37 O37 0.0044 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0060 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0036 0.0010 DELU F50_b S50_b 0.0041 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 -0.001 OSF 2 0.61683 0.03774 0.000 FVAR 2 3 1.45831 0.02019 0.000 FVAR 3 4 2.41882 0.03158 0.000 FVAR 4 5 0.83263 0.00380 0.000 FVAR 5 6 0.35465 0.01325 -0.001 FVAR 6 7 0.47394 0.02059 0.000 BASF 1 Mean shift/su = 0.000 Maximum = -0.003 for U12 C111_a Max. shift = 0.000 A for O140_a Max. dU = 0.000 for C111_a Least-squares cycle 16 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 16 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint 1.4317 1.5000 -0.0683 0.0200 DFIX C112_a C111_a 0.0396 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0611 0.0200 SAME/SADI C34 O34 C37 O37 0.0044 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0060 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0036 0.0010 DELU F50_b S50_b 0.0041 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 0.000 OSF 2 0.61683 0.03773 0.000 FVAR 2 3 1.45831 0.02019 0.000 FVAR 3 4 2.41882 0.03158 0.000 FVAR 4 5 0.83263 0.00380 0.000 FVAR 5 6 0.35464 0.01325 -0.001 FVAR 6 7 0.47394 0.02059 0.000 BASF 1 Mean shift/su = 0.000 Maximum = -0.003 for U12 C111_a Max. shift = 0.000 A for O140_a Max. dU = 0.000 for C111_a Least-squares cycle 17 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 17 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 17 Observed Target Error Sigma Restraint 1.4317 1.5000 -0.0683 0.0200 DFIX C112_a C111_a 0.0396 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0611 0.0200 SAME/SADI C34 O34 C37 O37 0.0044 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0060 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0036 0.0010 DELU F50_b S50_b 0.0041 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 0.000 OSF 2 0.61683 0.03773 0.000 FVAR 2 3 1.45832 0.02019 0.000 FVAR 3 4 2.41881 0.03158 0.000 FVAR 4 5 0.83263 0.00380 0.000 FVAR 5 6 0.35463 0.01325 -0.001 FVAR 6 7 0.47394 0.02059 0.000 BASF 1 Mean shift/su = 0.000 Maximum = -0.002 for U12 C111_a Max. shift = 0.000 A for O140_a Max. dU = 0.000 for C111_a Least-squares cycle 18 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 18 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 18 Observed Target Error Sigma Restraint 1.4317 1.5000 -0.0683 0.0200 DFIX C112_a C111_a 0.0396 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0611 0.0200 SAME/SADI C34 O34 C37 O37 0.0044 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0060 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0036 0.0010 DELU F50_b S50_b 0.0041 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 0.000 OSF 2 0.61684 0.03773 0.000 FVAR 2 3 1.45832 0.02019 0.000 FVAR 3 4 2.41881 0.03158 0.000 FVAR 4 5 0.83263 0.00380 0.000 FVAR 5 6 0.35462 0.01325 -0.001 FVAR 6 7 0.47394 0.02059 0.000 BASF 1 Mean shift/su = 0.000 Maximum = -0.002 for U12 C111_a Max. shift = 0.000 A for O140_a Max. dU = 0.000 for C111_a Least-squares cycle 19 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 19 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 19 Observed Target Error Sigma Restraint 1.4317 1.5000 -0.0683 0.0200 DFIX C112_a C111_a 0.0396 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0611 0.0200 SAME/SADI C34 O34 C37 O37 0.0044 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0060 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0036 0.0010 DELU F50_b S50_b 0.0041 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 0.000 OSF 2 0.61684 0.03773 0.000 FVAR 2 3 1.45833 0.02019 0.000 FVAR 3 4 2.41881 0.03158 0.000 FVAR 4 5 0.83263 0.00380 0.000 FVAR 5 6 0.35461 0.01325 -0.001 FVAR 6 7 0.47394 0.02059 0.000 BASF 1 Mean shift/su = 0.000 Maximum = -0.001 for U12 C111_a Max. shift = 0.000 A for O140_a Max. dU = 0.000 for C111_a Least-squares cycle 20 Maximum vector length = 511 Memory required = 10286 / 1228272 wR2 = 0.1662 before cycle 20 for 12808 data and 834 / 834 parameters Disagreeable restraints before cycle 20 Observed Target Error Sigma Restraint 1.4317 1.5000 -0.0683 0.0200 DFIX C112_a C111_a 0.0396 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0611 0.0200 SAME/SADI C34 O34 C37 O37 0.0044 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0060 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0036 0.0010 DELU F50_b S50_b 0.0041 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 20 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.06194 0.00011 0.000 OSF 2 0.61685 0.03773 0.000 FVAR 2 3 1.45833 0.02019 0.000 FVAR 3 4 2.41881 0.03158 0.000 FVAR 4 5 0.83263 0.00380 0.000 FVAR 5 6 0.35461 0.01325 0.000 FVAR 6 7 0.47394 0.02059 0.000 BASF 1 Mean shift/su = 0.000 Maximum = -0.001 for U12 C111_a Max. shift = 0.000 A for O140_a Max. dU = 0.000 for C111_a Largest correlation matrix elements 0.929 U22 F42_a / U22 F41_a 0.818 U22 F41_a / U22 C40_a 0.776 U33 S40_a / U33 O42_a -0.871 y C212_b / y C112_a 0.817 x C112_a / x C111_a 0.776 U22 O42_a / U33 O40_a -0.860 z C212_b / U33 C112_a -0.814 y O102_b / z O101_a 0.774 y O101_a / FVAR 2 0.847 U33 C112_a / z C112_a 0.814 U22 O120 / U22 C121 -0.772 U13 O120 / U33 O120 0.839 U33 F40_a / U33 C40_a -0.811 z C212_b / z C112_a 0.771 y C212_b / U22 C112_a 0.827 y O102_b / FVAR 2 -0.802 x C212_b / x C112_a -0.765 z O102_b / y O102_b -0.826 z O101_a / FVAR 2 -0.780 z O102_b / y O101_a -0.760 U22 C112_a / y C112_a -0.825 z O102_b / FVAR 2 0.780 U23 O102_b / FVAR 2 0.754 z O102_b / z O101_a Idealized hydrogen atom generation before cycle 21 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1A 0.6103 0.5089 0.7796 137 0.980 0.000 C1 C2 H1A H1B 0.6586 0.4918 0.8270 137 0.980 0.000 C1 C2 H1A H1C 0.6099 0.4435 0.8136 137 0.980 0.000 C1 C2 H1A H4A 0.6120 0.3088 0.7165 137 0.980 0.000 C4 C3 H4A H4B 0.5739 0.3673 0.7314 137 0.980 0.000 C4 C3 H4A H4C 0.6154 0.3411 0.7823 137 0.980 0.000 C4 C3 H4A H5A 0.6138 0.3863 0.5909 137 0.980 0.000 C5 C6 H5A H5B 0.5753 0.3271 0.5812 137 0.980 0.000 C5 C6 H5A H5C 0.6155 0.3496 0.5273 137 0.980 0.000 C5 C6 H5A H8A 0.6243 0.1777 0.5323 137 0.980 0.000 C8 C7 H8A H8B 0.6636 0.2101 0.4827 137 0.980 0.000 C8 C7 H8A H8C 0.6083 0.2439 0.5052 137 0.980 0.000 C8 C7 H8A H1D 0.7025 0.5532 0.7637 93 0.880 0.000 N1 N2 C2 H1E 0.7530 0.5521 0.7217 93 0.880 0.000 N1 N2 C2 H6A 0.7133 0.1448 0.5451 93 0.880 0.000 N6 N5 C7 H6B 0.7631 0.1493 0.5878 93 0.880 0.000 N6 N5 C7 H11A 0.7060 0.5162 0.4680 137 0.980 0.000 C11 C12 H11A H11B 0.6498 0.4822 0.4875 137 0.980 0.000 C11 C12 H11A H11C 0.6934 0.4479 0.4439 137 0.980 0.000 C11 C12 H11A H14A 0.7768 0.3176 0.4863 137 0.980 0.000 C14 C13 H14A H14B 0.7682 0.3769 0.4437 137 0.980 0.000 C14 C13 H14A H14C 0.7156 0.3384 0.4668 137 0.980 0.000 C14 C13 H14A H15A 0.8678 0.3933 0.5514 137 0.980 0.000 C15 C16 H15A H15B 0.8929 0.3354 0.5155 137 0.980 0.000 C15 C16 H15A H15C 0.9195 0.3566 0.5793 137 0.980 0.000 C15 C16 H15A H18A 0.9186 0.1849 0.5959 137 0.980 0.000 C18 C17 H18A H18B 0.9374 0.2255 0.6536 137 0.980 0.000 C18 C17 H18A H18C 0.9425 0.2530 0.5858 137 0.980 0.000 C18 C17 H18A H11D 0.6729 0.5481 0.5646 93 0.880 0.000 N11 N12 C12 H11E 0.6869 0.5461 0.6327 93 0.880 0.000 N11 N12 C12 H16A 0.8662 0.1513 0.6684 93 0.880 0.000 N16 N15 C17 H16B 0.8076 0.1505 0.6946 93 0.880 0.000 N16 N15 C17 H21A 0.9109 0.5234 0.7208 137 0.980 0.000 C21 C22 H21A H21B 0.9287 0.4984 0.6547 137 0.980 0.000 C21 C22 H21A H21C 0.9408 0.4579 0.7145 137 0.980 0.000 C21 C22 H21A H24A 0.8744 0.3161 0.7538 137 0.980 0.000 C24 C23 H24A H24B 0.9039 0.3764 0.7807 137 0.980 0.000 C24 C23 H24A H24C 0.9208 0.3510 0.7144 137 0.980 0.000 C24 C23 H24A H25A 0.7854 0.3833 0.8220 137 0.980 0.000 C25 C26 H25A H25B 0.8058 0.3222 0.8564 137 0.980 0.000 C25 C26 H25A H25C 0.7418 0.3417 0.8587 137 0.980 0.000 C25 C26 H25A H28A 0.7405 0.1716 0.8391 137 0.980 0.000 C28 C27 H28A H28B 0.6810 0.2043 0.8375 137 0.980 0.000 C28 C27 H28A H28C 0.7317 0.2367 0.8721 137 0.980 0.000 C28 C27 H28A H21D 0.8528 0.5571 0.6358 93 0.880 0.000 N21 N22 C22 H21E 0.7939 0.5510 0.6111 93 0.880 0.000 N21 N22 C22 H26A 0.7001 0.1418 0.7526 93 0.880 0.000 N26 N25 C27 H26B 0.7000 0.1479 0.6830 93 0.880 0.000 N26 N25 C27 H11F 0.9870 0.4487 0.9691 23 0.990 0.000 C111_a C112_a O111 H11G 0.9955 0.4088 1.0300 23 0.990 0.000 C111_a C112_a O111 H11H 0.9013 0.4807 1.0179 137 0.980 0.000 C112_a C111_a H11H_a H11I 0.9099 0.4198 1.0581 137 0.980 0.000 C112_a C111_a H11H_a H11J 0.9044 0.4147 0.9852 137 0.980 0.000 C112_a C111_a H11H_a H21F 0.8977 0.4672 1.0353 137 0.980 0.000 C212_b C211_b H21F_b H21G 0.9256 0.4150 1.0768 137 0.980 0.000 C212_b C211_b H21F_b H21H 0.9056 0.3990 1.0087 137 0.980 0.000 C212_b C211_b H21F_b H12A 0.6200 0.5412 0.6664 137 0.980 0.000 C120 C121 H12A H12B 0.5857 0.5879 0.7087 137 0.980 0.000 C120 C121 H12A H12C 0.5888 0.5988 0.6362 137 0.980 0.000 C120 C121 H12A H12D 0.5104 0.5411 0.6927 23 0.990 0.000 C121 O120 C120 H12E 0.5205 0.5406 0.6204 23 0.990 0.000 C121 O120 C120 s93 in Iba2 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Fe1 0.74970 0.43034 0.65512 1.00000 0.02827 0.01630 0.02355 0.00117 0.00230 0.00141 0.02271 0.00113 0.00002 0.00002 0.00004 0.00000 0.00029 0.00026 0.00030 0.00034 0.00029 0.00022 0.00014 Fe2 0.75350 0.26951 0.65438 1.00000 0.03039 0.01604 0.02585 0.00105 0.00372 0.00234 0.02409 0.00114 0.00002 0.00002 0.00004 0.00000 0.00031 0.00025 0.00032 0.00034 0.00031 0.00022 0.00015 C1 0.63356 0.47547 0.79556 1.00000 0.07402 0.03205 0.07276 -0.01251 0.04129 -0.00340 0.05961 0.01335 0.00031 0.00027 0.00036 0.00000 0.00450 0.00291 0.00484 0.00297 0.00381 0.00285 0.00195 H1A 0.61034 0.50890 0.77963 1.00000 0.08941 0.00000 0.00000 H1B 0.65860 0.49177 0.82700 1.00000 0.08941 0.00000 0.00000 H1C 0.60991 0.44352 0.81357 1.00000 0.08941 0.00000 0.00000 C2 0.66735 0.44795 0.74364 1.00000 0.05329 0.02359 0.04039 -0.00598 0.02019 -0.00394 0.03909 0.00987 0.00024 0.00022 0.00027 0.00000 0.00339 0.00238 0.00316 0.00228 0.00255 0.00229 0.00129 C3 0.65407 0.38944 0.71556 1.00000 0.04167 0.02183 0.05046 0.00135 0.01681 0.00048 0.03799 0.01028 0.00023 0.00023 0.00028 0.00000 0.00297 0.00230 0.00348 0.00219 0.00258 0.00203 0.00127 C4 0.61018 0.34820 0.73835 1.00000 0.07162 0.03229 0.08903 -0.01047 0.04785 -0.00791 0.06431 0.01530 0.00035 0.00027 0.00044 0.00000 0.00502 0.00358 0.00592 0.00337 0.00447 0.00294 0.00237 H4A 0.61201 0.30880 0.71649 1.00000 0.09647 0.00000 0.00000 H4B 0.57388 0.36727 0.73141 1.00000 0.09647 0.00000 0.00000 H4C 0.61543 0.34109 0.78234 1.00000 0.09647 0.00000 0.00000 C5 0.61139 0.34552 0.57183 1.00000 0.03686 0.02499 0.04497 -0.00081 -0.00301 0.00113 0.03561 0.01008 0.00025 0.00023 0.00029 0.00000 0.00306 0.00273 0.00358 0.00220 0.00261 0.00210 0.00132 H5A 0.61384 0.38631 0.59093 1.00000 0.05341 0.00000 0.00000 H5B 0.57526 0.32712 0.58116 1.00000 0.05341 0.00000 0.00000 H5C 0.61554 0.34961 0.52732 1.00000 0.05341 0.00000 0.00000 C6 0.65577 0.30576 0.59597 1.00000 0.03363 0.01703 0.03353 0.00425 -0.00356 -0.00187 0.02806 0.00823 0.00020 0.00020 0.00023 0.00000 0.00255 0.00198 0.00277 0.00194 0.00207 0.00183 0.00102 C7 0.67041 0.24722 0.56753 1.00000 0.03539 0.02060 0.03187 0.00406 -0.00081 0.00039 0.02929 0.00862 0.00021 0.00021 0.00023 0.00000 0.00268 0.00222 0.00273 0.00196 0.00205 0.00190 0.00105 C8 0.63902 0.21720 0.51773 1.00000 0.05270 0.02855 0.04760 0.00356 -0.01515 0.00351 0.04295 0.00953 0.00025 0.00024 0.00029 0.00000 0.00350 0.00263 0.00353 0.00251 0.00277 0.00231 0.00136 H8A 0.62433 0.17771 0.53227 1.00000 0.06442 0.00000 0.00000 H8B 0.66362 0.21006 0.48269 1.00000 0.06442 0.00000 0.00000 H8C 0.60827 0.24387 0.50517 1.00000 0.06442 0.00000 0.00000 N1 0.72367 0.53366 0.73721 1.00000 0.03334 0.01922 0.03618 -0.00714 0.00475 -0.00065 0.02958 0.00691 0.00018 0.00017 0.00020 0.00000 0.00226 0.00188 0.00240 0.00168 0.00184 0.00160 0.00090 H1D 0.70254 0.55319 0.76374 1.00000 0.03550 0.00000 0.00000 H1E 0.75297 0.55209 0.72166 1.00000 0.03550 0.00000 0.00000 N2 0.71093 0.47444 0.72007 1.00000 0.03649 0.01671 0.03014 0.00178 0.00526 0.00303 0.02778 0.00735 0.00017 0.00017 0.00020 0.00000 0.00236 0.00191 0.00234 0.00164 0.00181 0.00167 0.00093 N3 0.68651 0.37730 0.66890 1.00000 0.02934 0.01786 0.02818 0.00064 0.00233 0.00123 0.02513 0.00654 0.00015 0.00016 0.00018 0.00000 0.00192 0.00168 0.00239 0.00149 0.00158 0.00144 0.00087 N4 0.68748 0.31842 0.64236 1.00000 0.03076 0.01382 0.03679 0.00064 0.00899 0.00246 0.02713 0.00681 0.00016 0.00015 0.00019 0.00000 0.00195 0.00160 0.00278 0.00152 0.00177 0.00137 0.00096 N5 0.71563 0.22313 0.59062 1.00000 0.03997 0.01303 0.02914 -0.00079 0.00469 -0.00208 0.02738 0.00705 0.00018 0.00016 0.00019 0.00000 0.00241 0.00177 0.00225 0.00161 0.00184 0.00158 0.00090 N6 0.73272 0.16543 0.57228 1.00000 0.04591 0.01715 0.03870 -0.00607 -0.00157 0.00258 0.03392 0.00786 0.00020 0.00018 0.00021 0.00000 0.00243 0.00179 0.00266 0.00178 0.00205 0.00179 0.00097 H6A 0.71326 0.14475 0.54505 1.00000 0.04071 0.00000 0.00000 H6B 0.76310 0.14926 0.58779 1.00000 0.04071 0.00000 0.00000 C11 0.68925 0.47638 0.47847 1.00000 0.04660 0.03247 0.03232 0.00219 -0.00536 0.01213 0.03713 0.00978 0.00024 0.00024 0.00025 0.00000 0.00316 0.00263 0.00292 0.00218 0.00237 0.00221 0.00121 H11A 0.70597 0.51617 0.46798 1.00000 0.05570 0.00000 0.00000 H11B 0.64978 0.48218 0.48746 1.00000 0.05570 0.00000 0.00000 H11C 0.69337 0.44795 0.44387 1.00000 0.05570 0.00000 0.00000 C12 0.71760 0.45030 0.53339 1.00000 0.02830 0.02063 0.03411 0.00464 -0.00278 0.00027 0.02768 0.00819 0.00019 0.00020 0.00023 0.00000 0.00250 0.00212 0.00283 0.00198 0.00197 0.00178 0.00102 C13 0.74919 0.39247 0.53300 1.00000 0.03319 0.02046 0.03110 0.00226 0.00376 -0.00380 0.02825 0.00856 0.00020 0.00021 0.00025 0.00000 0.00255 0.00214 0.00273 0.00194 0.00204 0.00185 0.00103 C14 0.75275 0.35301 0.47779 1.00000 0.04900 0.02436 0.02676 0.00202 -0.00057 0.00942 0.03337 0.00968 0.00023 0.00023 0.00027 0.00000 0.00332 0.00260 0.00275 0.00196 0.00219 0.00210 0.00125 H14A 0.77681 0.31764 0.48630 1.00000 0.05006 0.00000 0.00000 H14B 0.76817 0.37690 0.44370 1.00000 0.05006 0.00000 0.00000 H14C 0.71562 0.33836 0.46683 1.00000 0.05006 0.00000 0.00000 C15 0.88493 0.35264 0.55606 1.00000 0.02711 0.03905 0.03104 0.00556 0.00213 0.00407 0.03240 0.01031 0.00024 0.00024 0.00028 0.00000 0.00265 0.00301 0.00284 0.00220 0.00215 0.00211 0.00121 H15A 0.86783 0.39334 0.55141 1.00000 0.04860 0.00000 0.00000 H15B 0.89289 0.33538 0.51550 1.00000 0.04860 0.00000 0.00000 H15C 0.91953 0.35658 0.57929 1.00000 0.04860 0.00000 0.00000 C16 0.84631 0.31111 0.58943 1.00000 0.02974 0.02166 0.02444 -0.00041 0.00009 0.00241 0.02528 0.00797 0.00019 0.00020 0.00022 0.00000 0.00244 0.00208 0.00244 0.00185 0.00191 0.00178 0.00096 C17 0.86336 0.25215 0.61780 1.00000 0.03076 0.02273 0.02569 -0.00546 -0.00082 0.00316 0.02639 0.00778 0.00019 0.00021 0.00022 0.00000 0.00240 0.00217 0.00250 0.00188 0.00195 0.00187 0.00097 C18 0.92031 0.22673 0.61286 1.00000 0.03127 0.02827 0.03722 0.00109 -0.00311 0.00470 0.03225 0.00894 0.00020 0.00022 0.00025 0.00000 0.00255 0.00243 0.00290 0.00212 0.00211 0.00196 0.00109 H18A 0.91864 0.18494 0.59593 1.00000 0.04838 0.00000 0.00000 H18B 0.93738 0.22548 0.65361 1.00000 0.04838 0.00000 0.00000 H18C 0.94251 0.25299 0.58578 1.00000 0.04838 0.00000 0.00000 N11 0.68851 0.52944 0.59596 1.00000 0.05536 0.02132 0.04027 -0.00263 -0.00666 0.01902 0.03898 0.00807 0.00019 0.00018 0.00022 0.00000 0.00292 0.00195 0.00269 0.00181 0.00227 0.00188 0.00109 H11D 0.67291 0.54811 0.56459 1.00000 0.04678 0.00000 0.00000 H11E 0.68686 0.54608 0.63270 1.00000 0.04678 0.00000 0.00000 N12 0.71502 0.47517 0.58772 1.00000 0.03117 0.01955 0.03065 0.00544 0.00225 0.00498 0.02712 0.00737 0.00017 0.00018 0.00020 0.00000 0.00224 0.00193 0.00241 0.00173 0.00178 0.00161 0.00091 N13 0.77130 0.38060 0.58578 1.00000 0.02903 0.01451 0.02656 0.00217 0.00387 0.00284 0.02337 0.00676 0.00017 0.00016 0.00018 0.00000 0.00200 0.00169 0.00220 0.00153 0.00170 0.00149 0.00081 N14 0.79358 0.32196 0.59859 1.00000 0.03084 0.02000 0.01938 0.00405 -0.00249 0.00358 0.02341 0.00686 0.00017 0.00016 0.00018 0.00000 0.00215 0.00188 0.00206 0.00150 0.00160 0.00149 0.00086 N15 0.82404 0.22579 0.64867 1.00000 0.03673 0.01864 0.02697 0.00073 0.00215 0.00665 0.02745 0.00692 0.00016 0.00016 0.00020 0.00000 0.00194 0.00160 0.00219 0.00172 0.00187 0.00142 0.00082 N16 0.83378 0.16919 0.67348 1.00000 0.04198 0.02160 0.03987 0.00756 0.01270 0.01084 0.03448 0.00782 0.00018 0.00017 0.00020 0.00000 0.00241 0.00185 0.00269 0.00167 0.00185 0.00170 0.00103 H16A 0.86621 0.15133 0.66838 1.00000 0.04138 0.00000 0.00000 H16B 0.80764 0.15050 0.69461 1.00000 0.04138 0.00000 0.00000 C21 0.91473 0.48660 0.69519 1.00000 0.03272 0.03193 0.04035 0.00137 0.00224 -0.00500 0.03500 0.00905 0.00021 0.00023 0.00027 0.00000 0.00269 0.00255 0.00301 0.00227 0.00222 0.00201 0.00113 H21A 0.91093 0.52343 0.72084 1.00000 0.05250 0.00000 0.00000 H21B 0.92870 0.49844 0.65468 1.00000 0.05250 0.00000 0.00000 H21C 0.94079 0.45788 0.71448 1.00000 0.05250 0.00000 0.00000 C22 0.85980 0.45634 0.68845 1.00000 0.03095 0.01977 0.02849 0.00039 0.00462 0.00039 0.02640 0.00815 0.00019 0.00020 0.00022 0.00000 0.00243 0.00205 0.00262 0.00188 0.00196 0.00178 0.00099 C23 0.84657 0.39560 0.71489 1.00000 0.03587 0.02502 0.02241 -0.00406 0.00173 0.00224 0.02777 0.00837 0.00021 0.00021 0.00022 0.00000 0.00268 0.00226 0.00240 0.00182 0.00198 0.00190 0.00101 C24 0.89011 0.35644 0.74338 1.00000 0.03379 0.02072 0.03287 -0.00255 -0.00503 0.00336 0.02913 0.00921 0.00023 0.00022 0.00026 0.00000 0.00283 0.00229 0.00289 0.00200 0.00223 0.00193 0.00115 H24A 0.87438 0.31613 0.75378 1.00000 0.04369 0.00000 0.00000 H24B 0.90386 0.37641 0.78070 1.00000 0.04369 0.00000 0.00000 H24C 0.92080 0.35096 0.71444 1.00000 0.04369 0.00000 0.00000 C25 0.77534 0.34101 0.83329 1.00000 0.06566 0.03842 0.02676 -0.00030 0.00853 -0.00412 0.04361 0.01064 0.00030 0.00026 0.00027 0.00000 0.00421 0.00297 0.00295 0.00229 0.00284 0.00270 0.00141 H25A 0.78541 0.38325 0.82197 1.00000 0.06542 0.00000 0.00000 H25B 0.80580 0.32220 0.85638 1.00000 0.06542 0.00000 0.00000 H25C 0.74184 0.34167 0.85871 1.00000 0.06542 0.00000 0.00000 C26 0.76464 0.30443 0.77682 1.00000 0.03124 0.02560 0.03212 0.00308 0.00362 0.00515 0.02965 0.00900 0.00020 0.00023 0.00024 0.00000 0.00244 0.00237 0.00278 0.00204 0.00205 0.00194 0.00104 C27 0.73688 0.24374 0.77873 1.00000 0.03091 0.02276 0.02687 0.00559 0.00664 0.00036 0.02685 0.00866 0.00019 0.00022 0.00022 0.00000 0.00241 0.00227 0.00262 0.00190 0.00195 0.00183 0.00100 C28 0.72116 0.21126 0.83689 1.00000 0.04432 0.03797 0.03208 0.00918 0.00557 -0.00349 0.03812 0.01006 0.00023 0.00025 0.00025 0.00000 0.00314 0.00273 0.00290 0.00233 0.00239 0.00228 0.00120 H28A 0.74048 0.17159 0.83906 1.00000 0.05718 0.00000 0.00000 H28B 0.68102 0.20428 0.83748 1.00000 0.05718 0.00000 0.00000 H28C 0.73172 0.23669 0.87213 1.00000 0.05718 0.00000 0.00000 N21 0.82201 0.53566 0.63184 1.00000 0.03687 0.02195 0.04646 0.01217 -0.00306 -0.00853 0.03509 0.00745 0.00018 0.00018 0.00021 0.00000 0.00231 0.00192 0.00273 0.00176 0.00191 0.00165 0.00102 H21D 0.85279 0.55707 0.63585 1.00000 0.04211 0.00000 0.00000 H21E 0.79394 0.55103 0.61110 1.00000 0.04211 0.00000 0.00000 N22 0.81784 0.47888 0.65767 1.00000 0.03700 0.01608 0.02342 0.00210 -0.00003 0.00090 0.02550 0.00667 0.00015 0.00014 0.00021 0.00000 0.00199 0.00153 0.00191 0.00182 0.00198 0.00132 0.00076 N23 0.79524 0.38058 0.70914 1.00000 0.03174 0.01586 0.02127 0.00031 0.00234 0.00305 0.02295 0.00657 0.00016 0.00016 0.00017 0.00000 0.00216 0.00174 0.00207 0.00147 0.00160 0.00148 0.00082 N24 0.77684 0.32092 0.72197 1.00000 0.02977 0.01586 0.02324 0.00331 0.00587 0.00340 0.02296 0.00690 0.00016 0.00016 0.00018 0.00000 0.00210 0.00184 0.00217 0.00146 0.00167 0.00149 0.00086 N25 0.72751 0.22211 0.72449 1.00000 0.02884 0.02435 0.03181 0.00492 0.00490 0.00600 0.02833 0.00752 0.00017 0.00018 0.00019 0.00000 0.00211 0.00212 0.00248 0.00177 0.00175 0.00165 0.00093 N26 0.70671 0.16365 0.71946 1.00000 0.03876 0.02184 0.03757 0.01037 0.00508 -0.00148 0.03273 0.00769 0.00018 0.00018 0.00021 0.00000 0.00240 0.00196 0.00264 0.00176 0.00189 0.00172 0.00098 H26A 0.70006 0.14181 0.75264 1.00000 0.03927 0.00000 0.00000 H26B 0.69999 0.14791 0.68303 1.00000 0.03927 0.00000 0.00000 C31 0.54442 0.17777 0.74091 1.00000 0.03331 0.04247 0.04558 -0.00645 -0.00111 -0.00557 0.04045 0.00790 0.00019 0.00022 0.00022 0.00000 0.00278 0.00303 0.00341 0.00255 0.00243 0.00229 0.00127 O31 0.60200 0.13700 0.65063 1.00000 0.03008 0.03435 0.05151 -0.00109 -0.00079 0.00187 0.03865 0.00628 0.00012 0.00014 0.00021 0.00000 0.00160 0.00168 0.00229 0.00201 0.00184 0.00130 0.00079 O32 0.55523 0.23465 0.63837 1.00000 0.03862 0.03254 0.07321 0.01064 0.00371 -0.00171 0.04812 0.00692 0.00015 0.00015 0.00020 0.00000 0.00198 0.00185 0.00317 0.00187 0.00184 0.00156 0.00107 O33 0.50236 0.13923 0.64001 1.00000 0.03487 0.04469 0.04165 -0.00338 -0.00214 -0.00453 0.04040 0.00553 0.00014 0.00016 0.00017 0.00000 0.00183 0.00199 0.00246 0.00162 0.00152 0.00158 0.00089 F31 0.53371 0.12313 0.76568 1.00000 0.06194 0.05281 0.04404 0.00173 0.00729 -0.00799 0.05293 0.00624 0.00015 0.00015 0.00016 0.00000 0.00216 0.00205 0.00198 0.00166 0.00163 0.00170 0.00085 F32 0.50333 0.21594 0.75567 1.00000 0.04125 0.05441 0.06382 -0.02437 0.00656 0.00286 0.05316 0.00570 0.00013 0.00015 0.00017 0.00000 0.00178 0.00205 0.00239 0.00171 0.00159 0.00153 0.00090 F33 0.59045 0.20031 0.76663 1.00000 0.04419 0.05928 0.05569 -0.01481 -0.00917 -0.00465 0.05305 0.00522 0.00013 0.00016 0.00016 0.00000 0.00185 0.00212 0.00225 0.00172 0.00158 0.00160 0.00087 S31 0.55172 0.17157 0.65778 1.00000 0.02617 0.02856 0.04428 0.00245 0.00142 -0.00090 0.03300 0.00225 0.00004 0.00005 0.00007 0.00000 0.00053 0.00052 0.00071 0.00065 0.00063 0.00041 0.00026 C34 0.91906 0.16968 0.43471 1.00000 0.08799 0.11344 0.03238 -0.00924 0.01143 0.00217 0.07794 0.01160 0.00026 0.00034 0.00027 0.00000 0.00599 0.00707 0.00402 0.00424 0.00376 0.00509 0.00240 O34 0.85850 0.12624 0.52293 1.00000 0.07679 0.04909 0.05639 0.01371 -0.00790 -0.03013 0.06076 0.00749 0.00020 0.00020 0.00020 0.00000 0.00325 0.00252 0.00287 0.00225 0.00244 0.00231 0.00126 O35 0.83383 0.22157 0.47900 1.00000 0.12414 0.05979 0.07883 0.00194 0.02713 0.02887 0.08759 0.01139 0.00027 0.00021 0.00027 0.00000 0.00516 0.00328 0.00409 0.00281 0.00347 0.00324 0.00188 O36 0.82186 0.12749 0.42115 1.00000 0.09374 0.08670 0.08484 -0.01423 -0.05002 0.00379 0.08842 0.00766 0.00024 0.00027 0.00027 0.00000 0.00418 0.00397 0.00413 0.00322 0.00345 0.00325 0.00185 F34 0.95412 0.19448 0.47381 1.00000 0.08399 0.20454 0.07825 -0.00181 0.01089 -0.06749 0.12226 0.00894 0.00022 0.00035 0.00025 0.00000 0.00385 0.00695 0.00372 0.00406 0.00295 0.00413 0.00241 F35 0.91510 0.20516 0.38531 1.00000 0.12070 0.16945 0.05996 0.03774 0.03248 0.00788 0.11670 0.01225 0.00025 0.00031 0.00024 0.00000 0.00472 0.00558 0.00320 0.00346 0.00317 0.00417 0.00203 F36 0.93967 0.11641 0.41678 1.00000 0.09841 0.18127 0.13450 -0.05408 0.00805 0.05768 0.13806 0.01222 0.00027 0.00034 0.00034 0.00000 0.00455 0.00668 0.00589 0.00512 0.00393 0.00437 0.00270 S34 0.85097 0.16007 0.46806 1.00000 0.06347 0.03740 0.04282 0.00092 -0.00706 0.00120 0.04789 0.00274 0.00007 0.00007 0.00007 0.00000 0.00098 0.00076 0.00088 0.00065 0.00074 0.00068 0.00038 C37 0.89366 0.55926 0.89168 1.00000 0.08391 0.05316 0.03695 -0.00081 -0.02370 -0.00924 0.05800 0.00852 0.00025 0.00026 0.00024 0.00000 0.00534 0.00383 0.00357 0.00286 0.00344 0.00349 0.00181 O37 0.79148 0.53338 0.88456 1.00000 0.08479 0.07901 0.10539 -0.04209 0.05044 -0.03159 0.08973 0.00964 0.00022 0.00025 0.00029 0.00000 0.00389 0.00355 0.00468 0.00327 0.00354 0.00296 0.00200 O38 0.85494 0.46482 0.83584 1.00000 0.12694 0.02643 0.05046 -0.00558 -0.01169 0.00695 0.06794 0.00811 0.00024 0.00016 0.00022 0.00000 0.00449 0.00193 0.00284 0.00193 0.00283 0.00230 0.00145 O39 0.83716 0.56378 0.79201 1.00000 0.04745 0.03827 0.04892 0.00461 -0.01585 0.00179 0.04488 0.00656 0.00016 0.00017 0.00018 0.00000 0.00231 0.00210 0.00245 0.00184 0.00185 0.00173 0.00096 F37 0.94261 0.54723 0.86657 1.00000 0.06107 0.09988 0.08462 -0.01047 -0.02529 0.01811 0.08186 0.00779 0.00018 0.00023 0.00022 0.00000 0.00279 0.00337 0.00334 0.00265 0.00236 0.00237 0.00135 F38 0.88821 0.61993 0.89677 1.00000 0.09162 0.04159 0.06022 -0.00586 -0.02298 -0.01180 0.06447 0.00603 0.00018 0.00015 0.00018 0.00000 0.00295 0.00197 0.00251 0.00174 0.00213 0.00191 0.00108 F39 0.89324 0.53625 0.94776 1.00000 0.18114 0.07278 0.03612 0.00319 -0.02351 -0.01095 0.09668 0.00812 0.00026 0.00021 0.00018 0.00000 0.00547 0.00291 0.00238 0.00208 0.00279 0.00311 0.00172 S37 0.83773 0.52664 0.84607 1.00000 0.05524 0.02867 0.03660 -0.00554 0.00680 -0.00195 0.04017 0.00242 0.00006 0.00006 0.00007 0.00000 0.00084 0.00059 0.00075 0.00057 0.00064 0.00057 0.00032 C40_a 0.94022 0.14538 0.82116 0.83263 0.05537 0.09216 0.05128 -0.01919 -0.00468 -0.00249 0.06627 0.01107 0.00025 0.00033 0.00031 0.00380 0.00135 0.00225 0.00155 0.00220 0.00111 0.00125 0.00095 O40_a 0.86416 0.22829 0.82425 0.83263 0.09226 0.03516 0.23112 0.01159 -0.05927 -0.00901 0.11951 0.01297 0.00033 0.00023 0.00050 0.00380 0.00389 0.00120 0.00747 0.00198 0.00311 0.00173 0.00254 O41_a 0.83520 0.12423 0.81304 0.83263 0.05965 0.04133 0.06926 -0.01640 -0.00173 -0.00967 0.05675 0.00758 0.00022 0.00024 0.00027 0.00380 0.00176 0.00197 0.00275 0.00185 0.00166 0.00150 0.00107 O42_a 0.87257 0.15908 0.90935 0.83263 0.07747 0.20623 0.04650 -0.02478 0.00326 -0.01103 0.11007 0.01328 0.00033 0.00045 0.00024 0.00380 0.00413 0.00672 0.00143 0.00180 0.00171 0.00402 0.00226 F40_a 0.94534 0.14847 0.76187 0.83263 0.06315 0.43706 0.05774 0.03801 0.00318 0.02422 0.18598 0.01688 0.00028 0.00057 0.00027 0.00380 0.00341 0.01104 0.00154 0.00323 0.00143 0.00452 0.00347 F41_a 0.95177 0.08825 0.84084 0.83263 0.06190 0.08474 0.16155 -0.02990 -0.03863 0.01007 0.10273 0.01079 0.00024 0.00025 0.00038 0.00380 0.00247 0.00234 0.00454 0.00281 0.00228 0.00161 0.00152 F42_a 0.97638 0.18314 0.84764 0.83263 0.06025 0.08314 0.22604 -0.01062 -0.07723 0.00280 0.12314 0.00934 0.00024 0.00028 0.00043 0.00380 0.00148 0.00247 0.00635 0.00329 0.00332 0.00170 0.00218 S40_a 0.86977 0.16749 0.84406 0.83263 0.05854 0.03722 0.05558 -0.00846 -0.00740 -0.00713 0.05044 0.00367 0.00009 0.00009 0.00011 0.00380 0.00093 0.00084 0.00127 0.00089 0.00087 0.00070 0.00050 C50_b 0.92537 0.15357 0.87277 0.16737 0.05537 0.09216 0.05128 -0.01919 -0.00468 -0.00249 0.06627 0.02540 0.00064 0.00093 0.00076 0.00380 0.00135 0.00225 0.00155 0.00220 0.00111 0.00125 0.00095 O50_b 0.85264 0.21475 0.81193 0.16737 0.09226 0.03516 0.23112 0.01159 -0.05927 -0.00901 0.11951 0.04561 0.00122 0.00067 0.00168 0.00380 0.00389 0.00120 0.00747 0.00198 0.00311 0.00173 0.00254 O51_b 0.83073 0.11214 0.83815 0.16737 0.05965 0.04133 0.06926 -0.01640 -0.00173 -0.00967 0.05675 0.03493 0.00081 0.00106 0.00110 0.00380 0.00176 0.00197 0.00275 0.00185 0.00166 0.00150 0.00107 O52_b 0.90004 0.13244 0.76068 0.16737 0.07747 0.20623 0.04650 -0.02478 0.00326 -0.01103 0.11007 0.04441 0.00098 0.00163 0.00079 0.00380 0.00413 0.00672 0.00143 0.00180 0.00171 0.00402 0.00226 F50_b 0.90371 0.14693 0.92788 0.16737 0.06315 0.43706 0.05774 0.03801 0.00318 0.02422 0.18598 0.06286 0.00108 0.00231 0.00076 0.00380 0.00341 0.01104 0.00154 0.00323 0.00143 0.00452 0.00347 F51_b 0.96276 0.10939 0.86356 0.16737 0.06190 0.08474 0.16155 -0.02990 -0.03863 0.01007 0.10273 0.04184 0.00093 0.00112 0.00150 0.00380 0.00247 0.00234 0.00454 0.00281 0.00228 0.00161 0.00152 F52_b 0.95427 0.20591 0.87170 0.16737 0.06025 0.08314 0.22604 -0.01062 -0.07723 0.00280 0.12314 0.03151 0.00108 0.00100 0.00178 0.00380 0.00148 0.00247 0.00635 0.00329 0.00332 0.00170 0.00218 S50_b 0.87177 0.15360 0.81434 0.16737 0.05854 0.03722 0.05558 -0.00846 -0.00740 -0.00713 0.05044 0.01751 0.00042 0.00046 0.00052 0.00380 0.00093 0.00084 0.00127 0.00089 0.00087 0.00070 0.00050 O101_a 0.69051 0.06578 0.49217 0.61685 0.05256 0.03827 0.03694 -0.00797 -0.00169 0.00252 0.04259 0.01224 0.00036 0.00053 0.00065 0.03773 0.00495 0.00527 0.00626 0.00424 0.00355 0.00343 0.00388 O102_b 0.70397 0.09182 0.46362 0.38315 0.10958 0.07265 0.05273 -0.01621 -0.00710 0.00952 0.07832 0.03352 0.00105 0.00143 0.00136 0.03773 0.01365 0.01455 0.01394 0.01218 0.01100 0.01130 0.00876 O111 1.00000 0.50000 1.04439 0.50000 0.12987 0.14771 0.11842 0.00000 0.00000 -0.02880 0.13200 0.01299 0.00000 0.00000 0.00060 0.00000 0.00923 0.01007 0.00955 0.00000 0.00000 0.00872 0.00393 C111_a 0.97752 0.44618 1.01322 0.50000 0.20790 0.16938 0.11960 0.06121 -0.07160 -0.03910 0.16563 0.03244 0.00132 0.00115 0.00194 0.00000 0.01965 0.01533 0.01254 0.01221 0.01286 0.01389 0.00718 H11F_a 0.98705 0.44874 0.96915 0.50000 0.19875 0.00000 0.00000 H11G_a 0.99547 0.40878 1.03000 0.50000 0.19875 0.00000 0.00000 C112_a 0.91867 0.43983 1.01905 0.50000 0.07936 0.10541 0.05829 0.06721 -0.00914 -0.00468 0.08102 0.06144 0.00137 0.00199 0.00164 0.00000 0.00722 0.01270 0.01730 0.01048 0.00805 0.00794 0.00469 H11H_a 0.90135 0.48067 1.01786 0.50000 0.12153 0.00000 0.00000 H11I_a 0.90993 0.41975 1.05812 0.50000 0.12153 0.00000 0.00000 H11J_a 0.90445 0.41473 0.98518 0.50000 0.12153 0.00000 0.00000 C211_b 0.97570 0.44778 1.01181 0.50000 0.20790 0.16938 0.11960 0.06121 -0.07160 -0.03910 0.16563 0.03297 0.00102 0.00120 0.00156 0.00000 0.01965 0.01533 0.01254 0.01221 0.01286 0.01389 0.00718 C212_b 0.92184 0.43091 1.03501 0.50000 0.07936 0.10541 0.05829 0.06721 -0.00914 -0.00468 0.08102 0.06479 0.00135 0.00213 0.00164 0.00000 0.00722 0.01270 0.01730 0.01048 0.00805 0.00794 0.00469 H21F_b 0.89770 0.46723 1.03525 0.50000 0.12153 0.00000 0.00000 H21G_b 0.92560 0.41499 1.07684 0.50000 0.12153 0.00000 0.00000 H21H_b 0.90562 0.39905 1.00870 0.50000 0.12153 0.00000 0.00000 O112_b 1.00103 0.41243 0.97977 0.50000 0.22462 0.09663 0.10680 -0.06861 0.10532 -0.06757 0.14268 0.02935 0.00089 0.00069 0.00074 0.00000 0.01985 0.00998 0.01206 0.00913 0.01312 0.01167 0.00890 C120 0.58707 0.56757 0.66858 0.50000 0.02819 0.09718 0.06934 -0.00430 0.00225 -0.02478 0.06490 0.02258 0.00047 0.00074 0.00071 0.00000 0.00541 0.00830 0.00993 0.00771 0.00584 0.00530 0.00383 H12A 0.61999 0.54120 0.66637 0.50000 0.09735 0.00000 0.00000 H12B 0.58573 0.58789 0.70867 0.50000 0.09735 0.00000 0.00000 H12C 0.58883 0.59881 0.63620 0.50000 0.09735 0.00000 0.00000 C121 0.53743 0.53007 0.66039 0.50000 0.01299 0.03659 0.04587 0.00506 0.00658 0.00439 0.03181 0.01811 0.00033 0.00041 0.00058 0.00000 0.00345 0.00361 0.00607 0.00510 0.00445 0.00283 0.00201 H12D 0.51041 0.54112 0.69274 0.50000 0.03818 0.00000 0.00000 H12E 0.52051 0.54058 0.62039 0.50000 0.03818 0.00000 0.00000 O120 0.54586 0.46952 0.66227 0.50000 0.28861 0.03218 0.59733 -0.02130 -0.31714 0.00583 0.30604 0.03060 0.00117 0.00056 0.00189 0.00000 0.02614 0.00363 0.05513 0.01468 0.03485 0.00706 0.02239 O130 0.53409 0.49779 0.56208 0.50000 0.31585 0.09478 0.20407 -0.07392 -0.17986 0.08510 0.20490 0.03007 0.00108 0.00085 0.00105 0.00000 0.02990 0.00957 0.01997 0.01316 0.02062 0.01632 0.01356 O140_a 0.98402 0.32934 0.94669 0.35461 0.12027 0.30356 0.18957 0.16858 -0.01282 -0.09385 0.20447 0.06426 0.00116 0.00179 0.00159 0.01325 0.01114 0.02162 0.01533 0.01462 0.00940 0.01254 0.00928 O141_b 0.94642 0.36596 0.91853 0.64539 0.12027 0.30356 0.18957 0.16858 -0.01282 -0.09385 0.20447 0.03671 0.00064 0.00109 0.00089 0.01325 0.01114 0.02162 0.01533 0.01462 0.00940 0.01254 0.00928 Final Structure Factor Calculation for s93 in Iba2 Total number of l.s. parameters = 834 Maximum vector length = 511 Memory required = 9454 / 28112 wR2 = 0.1662 before cycle 21 for 12808 data and 2 / 834 parameters Disagreeable restraints before cycle 21 Observed Target Error Sigma Restraint 1.4317 1.5000 -0.0683 0.0200 DFIX C112_a C111_a 0.0396 0.0100 SAME/SADI O31 S31 O40_a S40_a 0.0611 0.0200 SAME/SADI C34 O34 C37 O37 0.0044 0.0010 DELU C40_a S40_a -0.0064 0.0010 DELU F40_a S40_a -0.0041 0.0010 DELU F41_a F42_a -0.0059 0.0010 DELU F41_a S40_a -0.0041 0.0010 DELU C50_b F50_b -0.0060 0.0010 DELU C50_b F51_b -0.0036 0.0010 DELU C50_b O51_b -0.0036 0.0010 DELU F50_b S50_b 0.0041 0.0010 DELU F51_b F52_b -0.0035 0.0010 DELU F52_b S50_b Summary of restraints applied in cycle 21 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 2. 190. 0. 0. 0. 41. 0. 0. 0. rms sigma 0.000 0.028 0.040 0.017 0.000 0.000 0.000 0.001 0.000 0.000 0.000 rms deviation 0.000 0.037 0.002 0.020 0.000 0.000 0.000 0.003 0.000 0.000 0.000 GooF = S = 1.032; Restrained GooF = 1.043 for 242 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1031 * P )^2 + 7.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0606 for 9603 Fo > 4sig(Fo) and 0.0886 for all 12808 data wR2 = 0.1662, GooF = S = 1.032, Restrained GooF = 1.043 for all data Occupancy sum of asymmetric unit = 83.00 for non-hydrogen and 54.50 for hydrogen atoms Principal mean square atomic displacements U 0.0294 0.0227 0.0160 Fe1 0.0329 0.0238 0.0156 Fe2 0.1162 0.0378 0.0248 C1 0.0690 0.0270 0.0212 C2 0.0635 0.0287 0.0218 C3 0.1307 0.0320 0.0303 C4 0.0460 0.0359 0.0249 C5 0.0380 0.0302 0.0159 C6 0.0356 0.0330 0.0193 C7 0.0655 0.0375 0.0258 C8 0.0415 0.0307 0.0165 N1 0.0400 0.0272 0.0162 N2 0.0313 0.0264 0.0177 N3 0.0434 0.0245 0.0135 N4 0.0419 0.0274 0.0129 N5 0.0468 0.0396 0.0154 N6 0.0542 0.0341 0.0231 C11 0.0364 0.0276 0.0191 C12 0.0363 0.0299 0.0186 C13 0.0522 0.0275 0.0205 C14 0.0432 0.0282 0.0258 C15 0.0304 0.0245 0.0209 C16 0.0331 0.0279 0.0182 C17 0.0386 0.0339 0.0243 C18 0.0659 0.0383 0.0128 N11 0.0364 0.0287 0.0163 N12 0.0326 0.0237 0.0138 N13 0.0320 0.0237 0.0145 N14 0.0393 0.0265 0.0165 N15 0.0584 0.0284 0.0167 N16 0.0410 0.0372 0.0268 C21 0.0345 0.0249 0.0197 C22 0.0364 0.0279 0.0190 C23 0.0393 0.0283 0.0198 C24 0.0680 0.0379 0.0249 C25 0.0380 0.0285 0.0225 C26 0.0368 0.0260 0.0177 C27 0.0465 0.0446 0.0233 C28 0.0538 0.0367 0.0148 N21 0.0370 0.0240 0.0155 N22 0.0328 0.0208 0.0153 N23 0.0344 0.0200 0.0145 N24 0.0393 0.0257 0.0200 N25 0.0452 0.0368 0.0161 N26 0.0511 0.0406 0.0297 C31 0.0516 0.0349 0.0294 O31 0.0761 0.0391 0.0292 O32 0.0475 0.0417 0.0320 O33 0.0679 0.0511 0.0398 F31 0.0842 0.0448 0.0305 F32 0.0727 0.0532 0.0333 F33 0.0447 0.0287 0.0256 S31 0.1145 0.0902 0.0291 C34 0.1006 0.0539 0.0277 O34 0.1455 0.0711 0.0462 O35 0.1423 0.0852 0.0377 O36 0.2350 0.0811 0.0507 F34 may be split into 0.9508 0.2027 0.4735 and 0.9575 0.1862 0.4742 0.1862 0.1259 0.0380 F35 0.2324 0.1279 0.0539 F36 0.0657 0.0410 0.0370 S34 0.0954 0.0523 0.0263 C37 0.1753 0.0508 0.0431 O37 0.1293 0.0496 0.0250 O38 0.0642 0.0405 0.0299 O39 0.1195 0.0830 0.0431 F37 0.1047 0.0556 0.0331 F38 0.1860 0.0717 0.0324 F39 0.0579 0.0369 0.0257 S37 0.0998 0.0574 0.0417 C40_a 0.2539 0.0709 0.0337 O40_a may be split into 0.8611 0.2289 0.8334 and 0.8672 0.2277 0.8151 0.0772 0.0624 0.0306 O41_a 0.2110 0.0766 0.0427 O42_a may be split into 0.8719 0.1674 0.9081 and 0.8732 0.1508 0.9106 0.4424 0.0617 0.0539 F40_a may be split into 0.9462 0.1626 0.7633 and 0.9445 0.1344 0.7605 0.1847 0.0748 0.0487 F41_a 0.2571 0.0825 0.0298 F42_a may be split into 0.9732 0.1825 0.8565 and 0.9795 0.1837 0.8387 0.0646 0.0560 0.0307 S40_a 0.0998 0.0574 0.0417 C50_b 0.2539 0.0709 0.0337 O50_b may be split into 0.8496 0.2154 0.8211 and 0.8557 0.2141 0.8028 0.0772 0.0624 0.0306 O51_b 0.2110 0.0766 0.0427 O52_b may be split into 0.8994 0.1408 0.7594 and 0.9007 0.1241 0.7619 0.4424 0.0617 0.0539 F50_b may be split into 0.9045 0.1611 0.9293 and 0.9029 0.1328 0.9265 0.1847 0.0748 0.0487 F51_b 0.2571 0.0825 0.0298 F52_b may be split into 0.9511 0.2053 0.8806 and 0.9574 0.2065 0.8628 0.0646 0.0560 0.0307 S50_b 0.0537 0.0445 0.0296 O101_a 0.1139 0.0774 0.0436 O102_b 0.1689 0.1184 0.1086 O111 0.2851 0.1466 0.0652 C111_a 0.1542 0.0786 0.0103 C112_a 0.2851 0.1466 0.0652 C211_b 0.1542 0.0786 0.0103 C212_b 0.3247 0.0758 0.0275 O112_b may be split into 1.0091 0.4081 0.9854 and 0.9930 0.4168 0.9741 0.1058 0.0687 0.0202 C120 0.0497 0.0344 0.0113 C121 0.7963 0.0909 0.0309 O120 may be split into 0.5366 0.4690 0.6786 and 0.5551 0.4701 0.6460 0.4810 0.0768 0.0569 O130 may be split into 0.5442 0.5019 0.5537 and 0.5240 0.4937 0.5705 0.4464 0.1290 0.0380 O140_a may be split into 0.9811 0.3398 0.9537 and 0.9870 0.3189 0.9397 0.4464 0.1290 0.0380 O141_b may be split into 0.9435 0.3764 0.9255 and 0.9494 0.3555 0.9116 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.020 0.031 0.041 0.052 0.064 0.079 0.098 0.129 0.185 1.000 Number in group 1345. 1295. 1298. 1262. 1214. 1328. 1219. 1303. 1256. 1288. GooF 0.943 0.974 1.061 1.105 1.090 1.072 1.002 0.974 1.057 1.032 K 2.586 1.344 1.154 1.078 1.044 1.029 1.009 0.997 1.010 1.031 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.05 1.15 1.32 1.66 inf Number in group 1305. 1276. 1259. 1281. 1290. 1271. 1289. 1282. 1267. 1288. GooF 0.966 0.941 0.886 0.948 0.970 0.972 0.972 0.926 1.080 1.510 K 1.147 1.108 1.056 1.021 1.030 1.021 1.011 1.007 1.019 1.034 R1 0.251 0.187 0.153 0.116 0.099 0.085 0.058 0.043 0.043 0.055 Recommended weighting scheme: WGHT 0.1027 7.9561 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/su Fc/Fc(max) Resolution(A) 7 6 -25 50718.07 1995.40 6.52 0.066 0.82 4 6 -2 24327.70 12812.35 6.50 0.168 2.98 4 6 2 23942.47 12884.66 6.27 0.169 2.98 3 2 -3 409.61 1500.12 5.83 0.058 4.83 1 1 -4 11268.72 6376.01 5.58 0.119 5.17 10 4 0 3899.55 2103.18 5.52 0.068 2.20 3 2 3 510.45 1481.17 5.27 0.057 4.83 1 1 4 10916.37 6386.50 5.25 0.119 5.17 5 1 2 20309.23 12128.59 5.15 0.164 4.32 5 1 -2 20244.54 12130.88 5.12 0.164 4.32 2 14 0 2298.55 1103.89 5.08 0.049 1.54 3 3 -2 8353.17 15233.19 5.01 0.184 4.82 3 3 2 8405.62 15204.02 4.96 0.183 4.82 2 0 4 19108.02 32899.82 4.65 0.270 4.97 0 0 -4 358207.66 226057.25 4.62 0.707 5.45 9 1 0 17850.74 30570.92 4.61 0.260 2.66 2 3 3 13733.59 23299.67 4.53 0.227 4.72 2 3 -3 13784.06 23301.85 4.50 0.227 4.72 8 0 0 22593.06 14293.21 4.50 0.178 3.01 0 0 4 353890.25 225880.44 4.50 0.707 5.45 2 0 -4 19779.39 33093.41 4.43 0.271 4.97 3 3 0 255860.02 167612.13 4.32 0.609 5.38 6 11 9 828.20 259.37 4.27 0.024 1.43 11 1 0 6631.78 10999.34 4.22 0.156 2.18 1 1 6 9561.37 15460.97 4.12 0.185 3.55 1 1 -6 9613.72 15456.14 4.06 0.185 3.55 14 2 0 105.46 555.06 4.04 0.035 1.70 8 4 0 6988.71 4650.99 3.87 0.101 2.64 5 7 6 1585.98 940.00 3.85 0.046 2.12 6 0 0 20908.32 32107.91 3.76 0.267 4.02 5 6 11 8137.26 12498.68 3.69 0.166 1.64 6 15 3 1393.63 779.48 3.67 0.042 1.34 5 6 -11 8111.13 12469.55 3.66 0.166 1.64 4 3 3 12577.46 19109.48 3.66 0.206 3.91 4 3 -3 12659.48 19098.54 3.60 0.206 3.91 1 5 6 10933.31 7538.77 3.60 0.129 2.77 12 0 0 42204.69 29473.71 3.54 0.255 2.01 4 2 -14 11726.57 7927.72 3.54 0.132 1.49 1 15 0 1417.76 2399.30 3.51 0.073 1.44 1 5 -6 10727.49 7530.40 3.43 0.129 2.77 2 2 2 28544.41 19280.38 3.43 0.207 6.49 18 7 15 2457.86 1443.50 3.40 0.057 0.94 24 15 -7 1761.93 458.84 3.34 0.032 0.80 30 5 1 2234.79 708.48 3.33 0.040 0.79 1 17 -4 822.78 1438.33 3.32 0.056 1.24 2 6 0 63399.71 45556.26 3.32 0.317 3.46 4 1 -3 37312.28 26827.57 3.30 0.244 4.54 2 2 -2 28679.71 19324.54 3.30 0.207 6.49 5 7 -6 1484.12 941.19 3.30 0.046 2.12 9 7 2 7937.85 5621.69 3.26 0.112 1.99 Bond lengths and angles Fe1 - Distance Angles N13 1.9300 (0.0038) N3 1.9333 (0.0037) 90.10 (0.16) N23 1.9394 (0.0038) 90.68 (0.16) 91.17 (0.16) N2 1.9488 (0.0041) 166.92 (0.18) 78.53 (0.17) 95.93 (0.17) N12 1.9514 (0.0041) 78.70 (0.17) 94.36 (0.17) 168.01 (0.17) 95.59 (0.15) N22 1.9529 (0.0036) 95.55 (0.17) 168.55 (0.18) 78.83 (0.16) 96.79 (0.18) 96.50 (0.17) Fe1 - N13 N3 N23 N2 N12 Fe2 - Distance Angles N14 1.9264 (0.0040) N4 1.9314 (0.0038) 90.19 (0.16) N24 1.9327 (0.0040) 89.70 (0.16) 91.52 (0.17) N5 1.9447 (0.0042) 95.14 (0.17) 78.47 (0.17) 168.87 (0.17) N25 1.9470 (0.0041) 165.94 (0.18) 97.56 (0.17) 78.43 (0.17) 97.89 (0.16) N15 1.9522 (0.0036) 79.02 (0.16) 167.68 (0.18) 94.32 (0.17) 96.44 (0.17) 94.23 (0.17) Fe2 - N14 N4 N24 N5 N25 C1 - Distance Angles C2 1.5178 (0.0077) H1A 0.9800 109.47 H1B 0.9800 109.47 109.47 H1C 0.9800 109.47 109.47 109.47 C1 - C2 H1A H1B C2 - Distance Angles N2 1.3038 (0.0065) C3 1.4456 (0.0074) 113.50 (0.45) C1 1.5178 (0.0076) 123.62 (0.47) 122.88 (0.47) C2 - N2 C3 C3 - Distance Angles N3 1.3107 (0.0065) C2 1.4456 (0.0074) 111.93 (0.44) C4 1.4727 (0.0082) 124.69 (0.51) 123.36 (0.51) C3 - N3 C2 C4 - Distance Angles C3 1.4727 (0.0082) H4A 0.9800 109.47 H4B 0.9800 109.47 109.47 H4C 0.9800 109.47 109.47 109.47 C4 - C3 H4A H4B C5 - Distance Angles C6 1.4722 (0.0073) H5A 0.9800 109.47 H5B 0.9800 109.47 109.47 H5C 0.9800 109.47 109.47 109.47 C5 - C6 H5A H5B C6 - Distance Angles N4 1.2979 (0.0063) C7 1.4572 (0.0068) 111.94 (0.40) C5 1.4722 (0.0073) 125.69 (0.43) 122.32 (0.45) C6 - N4 C7 C7 - Distance Angles N5 1.3102 (0.0065) C6 1.4572 (0.0068) 112.70 (0.43) C8 1.4758 (0.0075) 122.26 (0.44) 125.03 (0.44) C7 - N5 C6 C8 - Distance Angles C7 1.4758 (0.0076) H8A 0.9800 109.47 H8B 0.9800 109.47 109.47 H8C 0.9800 109.47 109.47 109.47 C8 - C7 H8A H8B N1 - Distance Angles N2 1.3732 (0.0053) H1D 0.8800 120.00 H1E 0.8800 120.00 120.00 N1 - N2 H1D N2 - Distance Angles C2 1.3038 (0.0065) N1 1.3732 (0.0053) 119.06 (0.41) Fe1 1.9488 (0.0041) 117.19 (0.33) 123.38 (0.32) N2 - C2 N1 N3 - Distance Angles C3 1.3107 (0.0065) N4 1.4029 (0.0048) 120.90 (0.38) Fe1 1.9333 (0.0037) 118.14 (0.34) 117.70 (0.28) N3 - C3 N4 N4 - Distance Angles C6 1.2979 (0.0063) N3 1.4029 (0.0048) 120.31 (0.37) Fe2 1.9314 (0.0038) 118.38 (0.31) 117.27 (0.29) N4 - C6 N3 N5 - Distance Angles C7 1.3102 (0.0065) N6 1.3775 (0.0054) 120.01 (0.42) Fe2 1.9447 (0.0042) 117.34 (0.31) 122.53 (0.33) N5 - C7 N6 N6 - Distance Angles N5 1.3775 (0.0054) H6A 0.8800 120.00 H6B 0.8800 120.00 120.00 N6 - N5 H6A C11 - Distance Angles C12 1.4909 (0.0069) H11A 0.9800 109.47 H11B 0.9800 109.47 109.47 H11C 0.9800 109.47 109.47 109.47 C11 - C12 H11A H11B C12 - Distance Angles N12 1.3039 (0.0064) C13 1.4682 (0.0065) 112.56 (0.42) C11 1.4909 (0.0069) 123.47 (0.42) 123.91 (0.45) C12 - N12 C13 C13 - Distance Angles N13 1.2948 (0.0065) C12 1.4682 (0.0065) 112.26 (0.44) C14 1.4802 (0.0076) 125.76 (0.43) 121.96 (0.45) C13 - N13 C12 C14 - Distance Angles C13 1.4802 (0.0076) H14A 0.9800 109.47 H14B 0.9800 109.47 109.47 H14C 0.9800 109.47 109.47 109.47 C14 - C13 H14A H14B C15 - Distance Angles C16 1.4865 (0.0072) H15A 0.9800 109.47 H15B 0.9800 109.47 109.47 H15C 0.9800 109.47 109.47 109.47 C15 - C16 H15A H15B C16 - Distance Angles N14 1.3089 (0.0062) C17 1.4797 (0.0064) 111.21 (0.39) C15 1.4865 (0.0072) 125.07 (0.41) 123.70 (0.42) C16 - N14 C17 C17 - Distance Angles N15 1.2963 (0.0060) C16 1.4797 (0.0064) 113.30 (0.39) C18 1.4839 (0.0065) 123.42 (0.42) 123.25 (0.42) C17 - N15 C16 C18 - Distance Angles C17 1.4839 (0.0065) H18A 0.9800 109.47 H18B 0.9800 109.47 109.47 H18C 0.9800 109.47 109.47 109.47 C18 - C17 H18A H18B N11 - Distance Angles N12 1.3519 (0.0053) H11D 0.8800 120.00 H11E 0.8800 120.00 120.00 N11 - N12 H11D N12 - Distance Angles C12 1.3039 (0.0064) N11 1.3519 (0.0053) 120.26 (0.41) Fe1 1.9514 (0.0041) 117.27 (0.31) 122.46 (0.34) N12 - C12 N11 N13 - Distance Angles C13 1.2948 (0.0065) N14 1.4091 (0.0050) 120.87 (0.38) Fe1 1.9300 (0.0038) 118.32 (0.31) 116.90 (0.28) N13 - C13 N14 N14 - Distance Angles C16 1.3089 (0.0062) N13 1.4091 (0.0050) 120.17 (0.38) Fe2 1.9264 (0.0040) 118.54 (0.30) 117.87 (0.29) N14 - C16 N13 N15 - Distance Angles C17 1.2963 (0.0060) N16 1.3625 (0.0052) 118.56 (0.37) Fe2 1.9522 (0.0036) 117.15 (0.29) 124.27 (0.31) N15 - C17 N16 N16 - Distance Angles N15 1.3625 (0.0052) H16A 0.8800 120.00 H16B 0.8800 120.00 120.00 N16 - N15 H16A C21 - Distance Angles C22 1.4860 (0.0066) H21A 0.9800 109.47 H21B 0.9800 109.47 109.47 H21C 0.9800 109.47 109.47 109.47 C21 - C22 H21A H21B C22 - Distance Angles N22 1.3092 (0.0060) C23 1.4735 (0.0065) 111.56 (0.40) C21 1.4860 (0.0066) 125.08 (0.40) 123.34 (0.42) C22 - N22 C23 C23 - Distance Angles N23 1.2864 (0.0064) C22 1.4735 (0.0065) 113.39 (0.42) C24 1.4872 (0.0071) 125.13 (0.44) 121.46 (0.44) C23 - N23 C22 C24 - Distance Angles C23 1.4872 (0.0070) H24A 0.9800 109.47 H24B 0.9800 109.47 109.47 H24C 0.9800 109.47 109.47 109.47 C24 - C23 H24A H24B C25 - Distance Angles C26 1.4881 (0.0078) H25A 0.9800 109.47 H25B 0.9800 109.47 109.47 H25C 0.9800 109.47 109.47 109.47 C25 - C26 H25A H25B C26 - Distance Angles N24 1.2831 (0.0063) C27 1.4780 (0.0069) 112.25 (0.44) C25 1.4881 (0.0078) 125.69 (0.46) 122.04 (0.45) C26 - N24 C27 C27 - Distance Angles N25 1.2927 (0.0064) C26 1.4780 (0.0069) 112.15 (0.41) C28 1.5002 (0.0067) 124.01 (0.44) 123.85 (0.46) C27 - N25 C26 C28 - Distance Angles C27 1.5002 (0.0067) H28A 0.9800 109.47 H28B 0.9800 109.47 109.47 H28C 0.9800 109.47 109.47 109.47 C28 - C27 H28A H28B N21 - Distance Angles N22 1.3588 (0.0050) H21D 0.8800 120.00 H21E 0.8800 120.00 120.00 N21 - N22 H21D N22 - Distance Angles C22 1.3092 (0.0060) N21 1.3588 (0.0051) 119.62 (0.37) Fe1 1.9529 (0.0036) 117.62 (0.29) 122.66 (0.30) N22 - C22 N21 N23 - Distance Angles C23 1.2864 (0.0064) N24 1.3968 (0.0051) 121.42 (0.37) Fe1 1.9394 (0.0038) 117.59 (0.32) 117.24 (0.28) N23 - C23 N24 N24 - Distance Angles C26 1.2831 (0.0063) N23 1.3968 (0.0052) 121.21 (0.40) Fe2 1.9327 (0.0040) 118.92 (0.33) 118.34 (0.28) N24 - C26 N23 N25 - Distance Angles C27 1.2927 (0.0064) N26 1.3685 (0.0057) 118.31 (0.40) Fe2 1.9470 (0.0041) 118.09 (0.33) 123.00 (0.32) N25 - C27 N26 N26 - Distance Angles N25 1.3685 (0.0057) H26A 0.8800 120.00 H26B 0.8800 120.00 120.00 N26 - N25 H26A C31 - Distance Angles F31 1.3285 (0.0055) F32 1.3310 (0.0053) 108.19 (0.39) F33 1.3366 (0.0051) 108.51 (0.41) 106.81 (0.38) S31 1.8269 (0.0050) 110.90 (0.33) 110.95 (0.35) 111.32 (0.34) C31 - F31 F32 F33 O31 - Distance Angles S31 1.4346 (0.0031) O31 - O32 - Distance Angles S31 1.4354 (0.0033) O32 - O33 - Distance Angles S31 1.4353 (0.0033) O33 - F31 - Distance Angles C31 1.3285 (0.0055) F31 - F32 - Distance Angles C31 1.3310 (0.0053) F32 - F33 - Distance Angles C31 1.3366 (0.0051) F33 - S31 - Distance Angles O31 1.4346 (0.0031) O33 1.4353 (0.0034) 114.59 (0.21) O32 1.4354 (0.0033) 114.62 (0.22) 115.83 (0.23) C31 1.8269 (0.0050) 103.17 (0.24) 102.96 (0.22) 103.19 (0.24) S31 - O31 O33 O32 C34 - Distance Angles F34 1.3162 (0.0068) F36 1.3178 (0.0069) 107.97 (0.65) F35 1.3278 (0.0067) 109.57 (0.65) 107.15 (0.60) S34 1.8083 (0.0059) 111.71 (0.43) 111.15 (0.53) 109.16 (0.47) C34 - F34 F36 F35 O34 - Distance Angles S34 1.4158 (0.0041) O34 - O35 - Distance Angles S34 1.4174 (0.0043) O35 - O36 - Distance Angles S34 1.4284 (0.0045) O36 - F34 - Distance Angles C34 1.3162 (0.0068) F34 - F35 - Distance Angles C34 1.3278 (0.0067) F35 - F36 - Distance Angles C34 1.3178 (0.0069) F36 - S34 - Distance Angles O34 1.4158 (0.0041) O35 1.4174 (0.0043) 112.55 (0.32) O36 1.4284 (0.0045) 114.33 (0.33) 116.32 (0.37) C34 1.8083 (0.0059) 106.47 (0.30) 102.94 (0.34) 102.42 (0.35) S34 - O34 O35 O36 C37 - Distance Angles F39 1.3213 (0.0059) F37 1.3274 (0.0065) 108.34 (0.52) F38 1.3279 (0.0058) 107.24 (0.46) 108.51 (0.48) S37 1.8195 (0.0051) 110.71 (0.42) 110.93 (0.39) 110.98 (0.38) C37 - F39 F37 F38 O37 - Distance Angles S37 1.4038 (0.0044) O37 - O38 - Distance Angles S37 1.4220 (0.0037) O38 - O39 - Distance Angles S37 1.4285 (0.0037) O39 - F37 - Distance Angles C37 1.3274 (0.0065) F37 - F38 - Distance Angles C37 1.3279 (0.0058) F38 - F39 - Distance Angles C37 1.3213 (0.0059) F39 - S37 - Distance Angles O37 1.4038 (0.0044) O38 1.4220 (0.0037) 115.10 (0.32) O39 1.4285 (0.0037) 115.30 (0.36) 113.92 (0.27) C37 1.8195 (0.0051) 102.80 (0.32) 103.67 (0.30) 103.84 (0.24) S37 - O37 O38 O39 C40_a - Distance Angles F40_a 1.3010 (0.0070) F42_a 1.3289 (0.0068) 109.75 (0.77) F41_a 1.3411 (0.0071) 110.26 (0.74) 107.13 (0.57) S40_a 1.8348 (0.0061) 110.18 (0.51) 109.16 (0.51) 110.30 (0.49) C40_a - F40_a F42_a F41_a O40_a - Distance Angles S40_a 1.3950 (0.0051) O40_a - O41_a - Distance Angles S40_a 1.4262 (0.0046) O41_a - O42_a - Distance Angles S40_a 1.4376 (0.0056) O42_a - F40_a - Distance Angles C40_a 1.3010 (0.0070) F40_a - F41_a - Distance Angles C40_a 1.3411 (0.0071) F41_a - F42_a - Distance Angles C40_a 1.3289 (0.0068) F42_a - S40_a - Distance Angles O40_a 1.3950 (0.0052) O41_a 1.4262 (0.0046) 114.76 (0.41) O42_a 1.4376 (0.0056) 115.56 (0.58) 114.46 (0.44) C40_a 1.8348 (0.0061) 104.64 (0.45) 103.89 (0.34) 101.13 (0.39) S40_a - O40_a O41_a O42_a C50_b - Distance Angles F50_b 1.3188 (0.0088) F51_b 1.3314 (0.0087) 109.10 (1.21) F52_b 1.3328 (0.0087) 108.43 (1.23) 104.88 (1.13) S50_b 1.8156 (0.0080) 110.97 (1.02) 112.13 (1.01) 111.10 (1.02) C50_b - F50_b F51_b F52_b O50_b - Distance Angles S50_b 1.4060 (0.0077) O50_b - O51_b - Distance Angles S50_b 1.4348 (0.0076) O51_b - O52_b - Distance Angles S50_b 1.4303 (0.0078) O52_b - F50_b - Distance Angles C50_b 1.3188 (0.0088) F50_b - F51_b - Distance Angles C50_b 1.3314 (0.0087) F51_b - F52_b - Distance Angles C50_b 1.3328 (0.0087) F52_b - S50_b - Distance Angles O50_b 1.4060 (0.0077) O52_b 1.4303 (0.0078) 115.40 (1.14) O51_b 1.4348 (0.0076) 112.27 (1.06) 115.08 (1.07) C50_b 1.8156 (0.0080) 105.08 (0.94) 103.58 (0.89) 103.70 (0.87) S50_b - O50_b O52_b O51_b O111 - Distance Angles C111_a 1.4562 (0.0186) C111_$2a 1.4562 (0.0187) 124.33 (3.75) C211_b 1.4604 (0.0180) 2.50 (2.05) 122.99 (1.45) C211_$2b 1.4604 (0.0181) 122.99 (1.45) 2.50 (2.05) 121.76 (3.24) O111 - C111_a C111_$2a C211_b C111_a - Distance Angles C112_a 1.4317 (0.0188) O111 1.4562 (0.0186) 113.88 (2.48) H11F_a 0.9900 108.78 108.78 H11G_a 0.9900 108.78 108.78 107.66 C111_a - C112_a O111 H11F_a C112_a - Distance Angles C111_a 1.4317 (0.0189) H11H_a 0.9800 109.47 H11I_a 0.9800 109.47 109.47 H11J_a 0.9800 109.47 109.47 109.47 C112_a - C111_a H11H_a H11I_a C211_b - Distance Angles O112_b 1.2043 (0.0188) C212_b 1.4414 (0.0185) 119.95 (3.28) O111 1.4604 (0.0179) 124.97 (2.10) 112.82 (2.22) C211_b - O112_b C212_b C212_b - Distance Angles C211_b 1.4414 (0.0186) H21F_b 0.9800 109.47 H21G_b 0.9800 109.47 109.47 H21H_b 0.9800 109.47 109.47 109.47 C212_b - C211_b H21F_b H21G_b O112_b - Distance Angles C211_b 1.2043 (0.0188) O112_b - C120 - Distance Angles C121 1.4586 (0.0138) H12A 0.9800 109.47 H12B 0.9800 109.47 109.47 H12C 0.9800 109.47 109.47 109.47 C120 - C121 H12A H12B C121 - Distance Angles O120 1.3301 (0.0150) C120 1.4586 (0.0138) 114.96 (1.33) H12D 0.9900 108.53 108.53 H12E 0.9900 108.53 108.53 107.53 C121 - O120 C120 H12D O120 - Distance Angles C121 1.3301 (0.0150) O120 - FMAP and GRID set by program FMAP 2 1 28 GRID -1.000 -2 -1 1.000 2 1 R1 = 0.0740 for 6714 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.69 at 0.0147 0.0909 0.0622 [ 1.68 A from H12E ] Deepest hole -0.62 at 0.0119 0.4410 0.5031 [ 0.36 A from C111 ] Mean = 0.00, Rms deviation from mean = 0.10 e/A^3, Highest memory used = 9569 / 78288 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.5147 0.5909 0.5622 1.00000 0.05 0.69 1.68 H12E 2.07 O130 2.26 O130 2.41 H12C Q2 1 0.5178 0.5362 0.5775 1.00000 0.05 0.61 0.94 H12E 0.98 O130 1.49 O130 1.87 C121 Q3 1 0.9887 0.3441 0.9704 1.00000 0.05 0.59 0.62 O140 1.53 O112 1.60 O141 1.92 H11G Q4 1 0.6524 0.0406 0.4436 1.00000 0.05 0.55 1.50 O101 1.72 O102 1.91 H11J 2.00 F39 Q5 1 0.4899 0.5638 0.6945 1.00000 0.05 0.50 0.70 H12D 1.33 O120 1.55 C121 1.85 H12E Q6 1 0.5095 0.4846 0.4955 1.00000 0.05 0.49 1.59 O130 1.83 O130 2.87 H12E 2.99 H12E Q7 1 0.9759 0.3180 0.9136 1.00000 0.05 0.48 0.79 O140 1.26 O141 2.58 O112 2.65 F52 Q8 1 0.5000 0.5000 0.5392 0.50000 0.05 0.47 0.96 O130 2.04 H12E 2.87 C121 2.98 O120 Q9 1 0.5052 0.5808 0.6880 1.00000 0.05 0.45 0.88 H12D 1.48 C121 1.74 O120 1.75 H12E Q10 1 0.7233 0.2664 0.6605 1.00000 0.05 0.43 0.74 FE2 1.48 N4 1.70 N25 1.80 N5 Shortest distances between peaks (including symmetry equivalents) 5 9 0.54 6 6 0.81 6 8 1.03 2 8 1.22 1 2 1.23 3 7 1.40 2 2 1.79 2 6 1.96 1 8 2.07 2 6 2.12 1 6 2.27 2 9 2.62 2 5 2.71 1 6 2.73 1 9 2.76 5 5 2.81 1 2 2.89 Time profile in seconds ----------------------- 0.02: Read and process instructions 0.00: Fit rigid groups 0.02: Interpret restraints etc. 0.03: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.00: Analyse other restraints etc. 3.79: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.05: Set up l.s. refinement 0.02: Generate idealized H-atoms 128.18: Structure factors and derivatives 222.97: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.58: Apply other restraints 14.80: Solve l.s. equations 0.00: Generate HTAB table 0.08: Other dependent quantities, CIF, tables 0.20: Analysis of variance 0.08: Merge reflections for Fourier and .fcf 0.11: Fourier summations 0.14: Peaksearch 0.02: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s93 finished at 15:14:12 Total CPU time: 370.5 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++