+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 04src0896r started at 10:39:31 on 10-Nov-2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 04src0896r in P2(1)/c CELL 0.71073 12.6768 26.3807 16.3337 90.000 95.891 90.000 ZERR 4.00 0.0036 0.0114 0.0054 0.000 0.027 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O F P PD SB CL UNIT 212 192 12 24 16 4 4 12 V = 5433.52 F(000) = 2608.0 Mu = 1.16 mm-1 Cell Wt = 5221.18 Rho = 1.596 MERG 2 OMIT -3.00 55.00 OMIT 0 6 0 OMIT 2 0 2 OMIT 0 1 3 OMIT 2 2 0 OMIT 2 3 1 OMIT -2 1 1 SHEL 7 0.77 SUMP 1.0 0.00001 1.0 2 1.0 3 1.0 4 1.0 5 DELU 0.01 C61 > CL78 SIMU 0.01 C61 > CL78 EQIV $1 -X+1, -Y+1, -Z+1 FREE C71 C71_$1 DFIX 61 0.01 C61 CL61 C61 CL62 C61 CL63 DANG 61.6333 0.01 CL61 CL62 CL61 CL63 CL62 CL63 DFIX 61 0.01 C61 CL66 C66 CL67 C66 CL68 DANG 61.6333 0.01 CL66 CL67 CL66 CL68 CL67 CL68 DFIX 61 0.01 C71 CL71 C71 CL72 C71 CL73 DANG 61.6333 0.01 CL71 CL72 CL71 CL73 CL72 CL73 DFIX 61 0.01 C61 CL76 C76 CL77 C76 CL78 DANG 61.6333 0.01 CL76 CL77 CL76 CL78 CL77 CL78 FMAP 2 PLAN 10 SIZE 0.06 0.08 0.17 ACTA BOND $H WGHT 0.08940 41.15000 L.S. 50 TEMP -153.00 FVAR 0.21367 0.36676 0.18353 0.37980 0.06991 1.73712 PD1 6 0.699574 0.349491 0.075667 11.00000 0.02072 0.03334 = 0.02772 -0.00025 0.00823 -0.00095 MOLE 1 C1 1 0.683412 0.432686 0.196216 11.00000 0.03232 0.03737 = 0.03616 0.00117 0.00830 0.00815 C2 1 0.701641 0.423899 0.117287 11.00000 0.02647 0.03413 = 0.03106 -0.00123 0.00638 0.00506 C3 1 0.731026 0.465963 0.071669 11.00000 0.02830 0.03325 = 0.03838 -0.00193 0.00190 0.00186 AFIX 43 H3 2 0.740471 0.461957 0.015083 11.00000 -1.20000 AFIX 0 C4 1 0.746323 0.513084 0.108247 11.00000 0.03479 0.03388 = 0.05387 0.00521 0.00122 0.00104 AFIX 43 H4 2 0.767797 0.541026 0.077226 11.00000 -1.20000 AFIX 0 C5 1 0.730373 0.519293 0.189422 11.00000 0.04631 0.04100 = 0.04333 -0.00215 0.00950 0.01052 AFIX 43 H5 2 0.742129 0.551470 0.214846 11.00000 -1.20000 AFIX 0 C6 1 0.697300 0.479007 0.234432 11.00000 0.04653 0.04402 = 0.03531 -0.00851 0.00721 0.00692 AFIX 43 H6 2 0.684487 0.483196 0.290325 11.00000 -1.20000 AFIX 0 C7 1 0.463515 0.317085 0.272613 11.00000 0.03410 0.05375 = 0.03434 0.00778 0.01162 0.01037 C8 1 0.470391 0.349775 0.336784 11.00000 0.03527 0.07577 = 0.04451 -0.00229 0.01522 0.00371 AFIX 43 H8 2 0.518390 0.377507 0.338732 11.00000 -1.20000 AFIX 0 C9 1 0.405313 0.342112 0.400750 11.00000 0.04659 0.11274 = 0.04001 -0.00420 0.02763 0.02168 AFIX 43 H9 2 0.408651 0.364778 0.446137 11.00000 -1.20000 AFIX 0 C10 1 0.337525 0.301808 0.396757 11.00000 0.03835 0.09718 = 0.05398 0.03939 0.03460 0.02366 AFIX 43 H10 2 0.294714 0.295875 0.440236 11.00000 -1.20000 AFIX 0 C11 1 0.331022 0.270230 0.331064 11.00000 0.04680 0.05880 = 0.07718 0.01650 0.03198 0.00675 AFIX 43 H11 2 0.281675 0.243026 0.328126 11.00000 -1.20000 AFIX 0 C12 1 0.394302 0.276803 0.268783 11.00000 0.03585 0.04922 = 0.06043 0.01845 0.02612 0.00529 AFIX 43 H12 2 0.390450 0.253912 0.223675 11.00000 -1.20000 AFIX 0 C13 1 0.799098 0.305943 0.299312 11.00000 0.03209 0.04646 = 0.02818 0.00665 0.00417 -0.00396 C14 1 0.865701 0.269847 0.274311 11.00000 0.03226 0.06067 = 0.03723 0.01141 0.01149 0.00038 AFIX 43 H14 2 0.839239 0.243658 0.237905 11.00000 -1.20000 AFIX 0 C15 1 0.972737 0.271799 0.302689 11.00000 0.02993 0.08185 = 0.06334 0.03456 0.01198 0.00967 AFIX 43 H15 2 1.020751 0.247613 0.284538 11.00000 -1.20000 AFIX 0 C16 1 1.008508 0.309347 0.357635 11.00000 0.03258 0.09446 = 0.04765 0.02692 -0.00874 -0.02651 AFIX 43 H16 2 1.081028 0.309878 0.379148 11.00000 -1.20000 AFIX 0 C17 1 0.941537 0.345632 0.381496 11.00000 0.05736 0.06889 = 0.04946 0.02464 -0.01852 -0.02578 AFIX 43 H17 2 0.968231 0.371901 0.417652 11.00000 -1.20000 AFIX 0 C18 1 0.834471 0.344396 0.353218 11.00000 0.05238 0.04154 = 0.02012 0.00381 0.00066 -0.01078 AFIX 43 H18 2 0.786867 0.369143 0.370276 11.00000 -1.20000 AFIX 0 O1 3 0.651758 0.393023 0.244651 11.00000 0.04415 0.03556 = 0.02856 0.00051 0.01094 0.00153 O2 3 0.520481 0.323060 0.204196 11.00000 0.02579 0.05182 = 0.03266 0.00740 0.00866 -0.00455 O3 3 0.690840 0.302230 0.272769 11.00000 0.02550 0.04295 = 0.02982 0.00721 0.00641 -0.00270 P1 5 0.640613 0.338638 0.200939 11.00000 0.02601 0.03699 = 0.02950 0.00126 0.01049 0.00009 MOLE 2 C21 1 0.919616 0.281375 0.050549 11.00000 0.02483 0.03523 = 0.03590 0.00734 0.00943 -0.00240 AFIX 23 H21A 2 0.987264 0.278240 0.025598 11.00000 -1.20000 H21B 2 0.929276 0.265594 0.105802 11.00000 -1.20000 AFIX 0 C22 1 0.832599 0.253402 -0.002716 11.00000 0.03552 0.03657 = 0.03699 0.00277 0.00915 -0.00392 AFIX 23 H22A 2 0.845680 0.216466 0.001916 11.00000 -1.20000 H22B 2 0.835475 0.263139 -0.060979 11.00000 -1.20000 AFIX 0 C23 1 0.616199 0.263625 -0.071110 11.00000 0.02462 0.04801 = 0.02749 -0.00064 0.00623 -0.00538 AFIX 23 H23A 2 0.639451 0.235206 -0.104537 11.00000 -1.20000 H23B 2 0.541714 0.257464 -0.060671 11.00000 -1.20000 AFIX 0 C24 1 0.624124 0.313082 -0.117136 11.00000 0.02666 0.05184 = 0.02751 -0.00006 0.00748 0.00289 AFIX 23 H24A 2 0.573242 0.313092 -0.167349 11.00000 -1.20000 H24B 2 0.696512 0.317121 -0.133910 11.00000 -1.20000 AFIX 0 C25 1 0.985405 0.371313 0.141654 11.00000 0.02249 0.04361 = 0.02634 0.00254 0.00223 -0.00449 C26 1 0.964196 0.412387 0.188831 11.00000 0.02989 0.03828 = 0.04250 0.00519 0.00487 -0.00137 AFIX 43 H26 2 0.896468 0.428090 0.181064 11.00000 -1.20000 AFIX 0 C27 1 1.039806 0.430922 0.246984 11.00000 0.04035 0.03671 = 0.03876 0.00121 0.00099 -0.00757 AFIX 43 H27 2 1.024591 0.459661 0.278791 11.00000 -1.20000 AFIX 0 C28 1 1.137887 0.408095 0.259617 11.00000 0.03848 0.04456 = 0.04766 0.00474 -0.00220 -0.01373 AFIX 43 H28 2 1.190530 0.421429 0.299411 11.00000 -1.20000 AFIX 0 C29 1 1.158965 0.367070 0.215727 11.00000 0.02291 0.06503 = 0.03240 0.00831 -0.00064 -0.00804 AFIX 43 H29 2 1.225703 0.350713 0.226540 11.00000 -1.20000 AFIX 0 C30 1 1.086210 0.348256 0.155596 11.00000 0.02516 0.05394 = 0.04767 -0.00882 0.01659 -0.00233 AFIX 43 H30 2 1.103389 0.319949 0.123548 11.00000 -1.20000 AFIX 0 C31 1 0.931696 0.377915 -0.031830 11.00000 0.01611 0.04210 = 0.02977 0.00562 0.01314 -0.00035 C32 1 0.946196 0.350728 -0.102165 11.00000 0.02383 0.04602 = 0.03377 0.00170 0.01209 0.00167 AFIX 43 H32 2 0.936685 0.315005 -0.102727 11.00000 -1.20000 AFIX 0 C33 1 0.974537 0.375133 -0.172025 11.00000 0.03281 0.05594 = 0.03387 -0.00202 0.01644 0.00005 AFIX 43 H33 2 0.984981 0.355974 -0.219776 11.00000 -1.20000 AFIX 0 C34 1 0.987300 0.425878 -0.172416 11.00000 0.03561 0.05470 = 0.04021 0.00863 0.01180 -0.00267 AFIX 43 H34 2 1.005578 0.442710 -0.220403 11.00000 -1.20000 AFIX 0 C35 1 0.973430 0.452962 -0.102143 11.00000 0.03992 0.03695 = 0.05133 0.00871 0.00612 -0.01108 AFIX 43 H35 2 0.983275 0.488656 -0.102583 11.00000 -1.20000 AFIX 0 C36 1 0.945851 0.430377 -0.031222 11.00000 0.03122 0.05071 = 0.03623 0.00586 0.01241 -0.00984 AFIX 43 H36 2 0.936794 0.449882 0.016445 11.00000 -1.20000 AFIX 0 C37 1 0.662840 0.213470 0.085614 11.00000 0.03018 0.03415 = 0.03162 -0.00866 0.00690 -0.00468 C38 1 0.557573 0.208372 0.101634 11.00000 0.03184 0.05617 = 0.04249 0.00765 0.01765 -0.00436 AFIX 43 H38 2 0.506930 0.233510 0.083255 11.00000 -1.20000 AFIX 0 C39 1 0.527053 0.166368 0.144595 11.00000 0.03621 0.06984 = 0.04922 0.00212 0.01510 -0.02093 AFIX 43 H39 2 0.455228 0.163142 0.155636 11.00000 -1.20000 AFIX 0 C40 1 0.599012 0.129150 0.171632 11.00000 0.05350 0.04156 = 0.04448 0.00869 0.01168 -0.01245 AFIX 43 H40 2 0.576718 0.100010 0.199377 11.00000 -1.20000 AFIX 0 C41 1 0.704289 0.135053 0.157582 11.00000 0.04930 0.04572 = 0.06345 -0.00666 0.01465 -0.00051 AFIX 43 H41 2 0.754752 0.110120 0.177209 11.00000 -1.20000 AFIX 0 C42 1 0.736444 0.176098 0.116030 11.00000 0.03011 0.04625 = 0.04757 -0.00936 0.00540 -0.00185 AFIX 43 H42 2 0.809071 0.179613 0.107434 11.00000 -1.20000 AFIX 0 C43 1 0.450703 0.358821 -0.049265 11.00000 0.02100 0.04519 = 0.04218 -0.00060 0.00475 -0.00184 C44 1 0.383774 0.362597 -0.121363 11.00000 0.02589 0.04037 = 0.05458 0.00724 0.00799 -0.00234 AFIX 43 H44 2 0.411629 0.370917 -0.171488 11.00000 -1.20000 AFIX 0 C45 1 0.276437 0.354261 -0.120396 11.00000 0.03222 0.03932 = 0.04626 0.00118 -0.00105 -0.00686 AFIX 43 H45 2 0.230655 0.356396 -0.170105 11.00000 -1.20000 AFIX 0 C46 1 0.236495 0.343183 -0.049798 11.00000 0.02259 0.10809 = 0.05139 0.00701 0.00871 0.00991 AFIX 43 H46 2 0.162157 0.338852 -0.049371 11.00000 -1.20000 AFIX 0 C47 1 0.302537 0.337989 0.022525 11.00000 0.02990 0.24105 = 0.06100 0.04041 0.02164 -0.00190 AFIX 43 H47 2 0.275509 0.328342 0.072378 11.00000 -1.20000 AFIX 0 C48 1 0.408662 0.347299 0.019577 11.00000 0.02270 0.15478 = 0.04052 0.01812 -0.00163 0.00322 AFIX 43 H48 2 0.454366 0.345401 0.069353 11.00000 -1.20000 AFIX 0 C49 1 0.610146 0.423930 -0.104774 11.00000 0.02433 0.04802 = 0.03080 0.00486 -0.00174 0.00227 C50 1 0.542072 0.464421 -0.092409 11.00000 0.02816 0.04752 = 0.05087 0.00891 0.00853 -0.00721 AFIX 43 H50 2 0.483420 0.460069 -0.061259 11.00000 -1.20000 AFIX 0 C51 1 0.562356 0.510775 -0.126608 11.00000 0.03156 0.04950 = 0.06852 0.01571 0.00737 0.00522 AFIX 43 H51 2 0.515775 0.538193 -0.118978 11.00000 -1.20000 AFIX 0 C52 1 0.645317 0.518910 -0.170369 11.00000 0.03692 0.05166 = 0.07469 0.03722 0.01459 0.00289 AFIX 43 H52 2 0.656845 0.551478 -0.192618 11.00000 -1.20000 AFIX 0 C53 1 0.713908 0.479025 -0.182579 11.00000 0.03895 0.05912 = 0.04366 0.00828 0.01751 -0.01131 AFIX 43 H53 2 0.772017 0.484148 -0.214032 11.00000 -1.20000 AFIX 0 C54 1 0.697344 0.431766 -0.148771 11.00000 0.03410 0.04783 = 0.03103 0.00328 0.00383 0.00072 AFIX 43 H54 2 0.745345 0.404806 -0.155601 11.00000 -1.20000 AFIX 0 P21 5 0.887238 0.348180 0.060757 11.00000 0.02157 0.03661 = 0.02935 -0.00079 0.00814 -0.00210 P22 5 0.700621 0.267215 0.026790 11.00000 0.02244 0.03637 = 0.03213 -0.00381 0.01043 -0.00308 P23 5 0.594186 0.365427 -0.049689 11.00000 0.02168 0.04056 = 0.02960 0.00039 0.00692 -0.00124 MOLE 3 F1 4 0.149569 0.220167 0.046854 11.00000 0.08167 0.09628 = 0.10339 0.00309 0.05688 -0.01307 F2 4 0.284902 0.160834 0.131875 11.00000 0.03779 0.28891 = 0.26772 -0.03683 -0.03368 0.02228 F3 4 0.131962 0.202551 0.202832 11.00000 0.16986 0.14333 = 0.07126 -0.04201 0.00442 0.01901 F4 4 0.129206 0.105024 0.175380 11.00000 0.13340 0.09995 = 0.06500 0.02682 0.03181 0.05749 F5 4 -0.002621 0.165444 0.090726 11.00000 0.04050 0.09967 = 0.16658 0.04164 0.01005 0.01127 F6 4 0.149711 0.121156 0.020127 11.00000 0.14742 0.09495 = 0.06100 -0.01076 0.03125 0.01571 SB1 7 0.141950 0.161821 0.111583 11.00000 0.03016 0.08726 = 0.03996 -0.00380 0.01027 0.01005 MOLE 4 PART 1 SAME C61 CL63 CL62 CL61 C61 1 0.168134 0.495581 0.472550 21.00000 0.11828 0.09560 = 0.06989 -0.02231 -0.00161 0.00646 AFIX 13 H61 2 0.137560 0.460636 0.472533 21.00000 -1.20000 AFIX 0 CL61 8 0.081110 0.534652 0.413231 21.00000 0.09819 0.06526 = 0.06215 -0.00786 -0.02088 -0.03246 CL62 8 0.182964 0.518340 0.572686 21.00000 0.17008 0.09349 = 0.05626 -0.01345 -0.00916 0.00555 CL63 8 0.287805 0.493338 0.430302 21.00000 0.11576 0.10091 = 0.07368 -0.00605 -0.00120 -0.01368 PART 2 SAME 0.01 C61 > CL63 C66 1 0.146929 0.500171 0.490558 31.00000 0.12268 0.09196 = 0.06119 -0.01999 0.00269 0.00387 AFIX 13 H66 2 0.123785 0.465924 0.469491 31.00000 -1.20000 AFIX 0 CL66 8 0.106159 0.545236 0.417050 31.00000 0.07949 0.07601 = 0.07518 0.00112 -0.01641 -0.06485 CL67 8 0.089303 0.512474 0.580243 31.00000 0.13617 0.07293 = 0.08887 -0.00547 0.05625 0.03019 CL68 8 0.283958 0.500953 0.509595 31.00000 0.12743 0.12693 = 0.09809 -0.01782 0.01340 0.01044 PART 3 SAME 0.01 C61 > CL63 C71 1 0.347165 0.491837 0.496066 41.00000 0.10887 0.09133 = 0.07277 -0.02483 0.00540 0.01597 AFIX 13 H71 2 0.271783 0.481389 0.498818 41.00000 -1.20000 AFIX 0 CL71 8 0.361038 0.553928 0.530192 41.00000 0.17825 0.06245 = 0.05342 -0.01122 -0.01405 0.00608 CL72 8 0.375342 0.486418 0.394994 41.00000 0.16888 0.06767 = 0.04663 -0.01382 -0.01100 -0.00287 CL73 8 0.427256 0.452204 0.559493 41.00000 0.17822 0.08670 = 0.06822 0.00382 -0.01256 0.01615 PART 4 SAME 0.01 C61 > CL63 C76 1 0.252498 0.485556 0.481337 51.00000 0.11708 0.09641 = 0.06996 -0.02059 0.00099 0.00777 AFIX 13 H76 2 0.182890 0.467455 0.473379 51.00000 -1.20000 AFIX 0 CL76 8 0.235912 0.542927 0.530294 51.00000 0.16894 0.09357 = 0.07379 -0.01583 0.00521 0.01737 CL77 8 0.297537 0.496409 0.386101 51.00000 0.14209 0.07768 = 0.04729 -0.02761 -0.02169 -0.02827 CL78 8 0.343194 0.448518 0.541389 51.00000 0.11390 0.08890 = 0.06577 -0.01101 0.00058 0.00203 HKLF 4 Covalent radii and connectivity table for 04src0896r in P2(1)/c C 0.770 H 0.320 O 0.660 F 0.640 P 1.100 PD 1.380 SB 1.410 CL 0.990 Pd1 - C2 P1 P22 P23 P21 C1 - C2 C6 O1 C2 - C1 C3 Pd1 C3 - C4 C2 C4 - C5 C3 C5 - C4 C6 C6 - C1 C5 C7 - C8 C12 O2 C8 - C7 C9 C9 - C10 C8 C10 - C11 C9 C11 - C10 C12 C12 - C11 C7 C13 - C14 C18 O3 C14 - C13 C15 C15 - C16 C14 C16 - C17 C15 C17 - C16 C18 C18 - C13 C17 O1 - C1 P1 O2 - C7 P1 O3 - C13 P1 P1 - O2 O3 O1 Pd1 C21 - C22 P21 C22 - C21 P22 C23 - C24 P22 C24 - C23 P23 C25 - C26 C30 P21 C26 - C27 C25 C27 - C26 C28 C28 - C29 C27 C29 - C28 C30 C30 - C29 C25 C31 - C32 C36 P21 C32 - C31 C33 C33 - C34 C32 C34 - C33 C35 C35 - C34 C36 C36 - C35 C31 C37 - C38 C42 P22 C38 - C39 C37 C39 - C40 C38 C40 - C39 C41 C41 - C42 C40 C42 - C41 C37 C43 - C48 C44 P23 C44 - C45 C43 C45 - C46 C44 C46 - C45 C47 C47 - C48 C46 C48 - C43 C47 C49 - C54 C50 P23 C50 - C51 C49 C51 - C52 C50 C52 - C51 C53 C53 - C54 C52 C54 - C53 C49 P21 - C21 C25 C31 Pd1 P22 - C37 C22 C23 Pd1 P23 - C49 C43 C24 Pd1 F1 - Sb1 F2 - Sb1 F3 - Sb1 F4 - Sb1 F5 - Sb1 F6 - Sb1 Sb1 - F2 F5 F4 F6 F3 F1 C61_a - Cl63_a Cl61_a Cl62_a Cl61_a - C61_a Cl62_a - C61_a Cl63_a - C61_a C66_b - Cl66_b Cl68_b Cl67_b Cl66_b - C66_b Cl67_b - C66_b Cl68_b - C66_b C71_c - Cl73_c Cl72_c Cl71_c Cl71_c - C71_c Cl72_c - C71_c Cl73_c - C71_c C76_d - Cl78_d Cl76_d Cl77_d Cl76_d - C76_d Cl77_d - C76_d Cl78_d - C76_d Operators for generating equivalent atoms: $1 -x+1, -y+1, -z+1 h k l Fo^2 Sigma Why rejected 0 13 0 28.00 6.74 observed but should be systematically absent 2 0 3 19.43 3.19 observed but should be systematically absent 3 0 3 29.56 4.71 observed but should be systematically absent 3 0 3 22.55 5.63 observed but should be systematically absent 3 0 3 34.15 8.46 observed but should be systematically absent 5 0 3 25.85 6.15 observed but should be systematically absent 5 0 3 21.44 5.05 observed but should be systematically absent 6 0 3 25.47 6.17 observed but should be systematically absent 6 0 3 40.51 8.08 observed but should be systematically absent 1 0 5 32.81 6.87 observed but should be systematically absent 5 0 5 27.14 5.07 observed but should be systematically absent 3 0 13 8.58 2.11 observed but should be systematically absent 48147 Reflections read, of which 1203 rejected -16 =< h =< 16, -34 =< k =< 34, -20 =< l =< 21, Max. 2-theta = 54.97 12 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 7 22 2 31.03 11.45 2 90.57 1 13 6 299.69 16.25 2 107.19 0 13 7 536.92 23.69 3 121.47 1 1 11 29.20 10.72 2 69.34 2 1 12 102.77 6.95 4 34.89 5 Inconsistent equivalents 12362 Unique reflections, of which 0 suppressed R(int) = 0.0919 R(sigma) = 0.1176 Friedel opposites merged Maximum memory for data reduction = 6684 / 123264 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. Least-squares cycle 1 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2410 before cycle 1 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 2.8713 2.8372 0.0341 0.0100 DANG Cl62_a Cl63_a 0.0371 0.0100 DELU Cl67_b Cl68_b -0.0654 0.0200 SIMU U13 Cl62_a Cl67_b 0.0643 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21369 0.00047 0.051 OSF 2 0.36673 0.00340 -0.008 FVAR 2 3 0.18384 0.00540 0.058 FVAR 3 4 0.37973 0.00632 -0.010 FVAR 4 5 0.06969 0.00573 -0.038 FVAR 5 6 1.73735 0.00483 0.048 FVAR 6 Mean shift/esd = 0.031 Maximum = 0.856 for U12 C66_b Max. shift = 0.011 A for Cl66_b Max. dU = 0.004 for C66_b Least-squares cycle 2 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2410 before cycle 2 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 2.8718 2.8376 0.0342 0.0100 DANG Cl62_a Cl63_a 0.0380 0.0100 DELU Cl67_b Cl68_b -0.0660 0.0200 SIMU U13 Cl62_a Cl67_b 0.0632 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.033 OSF 2 0.36674 0.00340 0.002 FVAR 2 3 0.18436 0.00540 0.096 FVAR 3 4 0.37992 0.00632 0.029 FVAR 4 5 0.06899 0.00573 -0.122 FVAR 5 6 1.73729 0.00482 -0.012 FVAR 6 Mean shift/esd = 0.013 Maximum = 0.328 for U11 C66_b Max. shift = 0.004 A for Cl78_d Max. dU = 0.001 for C66_b Least-squares cycle 3 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2410 before cycle 3 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 2.8718 2.8375 0.0343 0.0100 DANG Cl62_a Cl63_a 0.0384 0.0100 DELU Cl67_b Cl68_b -0.0663 0.0200 SIMU U13 Cl62_a Cl67_b 0.0626 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.007 OSF 2 0.36676 0.00340 0.006 FVAR 2 3 0.18452 0.00540 0.030 FVAR 3 4 0.38015 0.00632 0.036 FVAR 4 5 0.06857 0.00573 -0.073 FVAR 5 6 1.73723 0.00483 -0.012 FVAR 6 Mean shift/esd = 0.005 Maximum = 0.083 for U11 Cl78_d Max. shift = 0.002 A for Cl77_d Max. dU = 0.000 for Cl78_d Least-squares cycle 4 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2410 before cycle 4 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 2.8718 2.8374 0.0344 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0664 0.0200 SIMU U13 Cl62_a Cl67_b 0.0622 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.001 OSF 2 0.36680 0.00340 0.011 FVAR 2 3 0.18454 0.00540 0.003 FVAR 3 4 0.38041 0.00633 0.041 FVAR 4 5 0.06825 0.00574 -0.057 FVAR 5 6 1.73716 0.00483 -0.014 FVAR 6 Mean shift/esd = 0.003 Maximum = -0.057 for FVAR 5 Max. shift = 0.003 A for Cl78_d Max. dU = 0.000 for Cl78_d Least-squares cycle 5 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2410 before cycle 5 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 2.8717 2.8373 0.0344 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0665 0.0200 SIMU U13 Cl62_a Cl67_b 0.0622 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36684 0.00340 0.013 FVAR 2 3 0.18456 0.00540 0.004 FVAR 3 4 0.38045 0.00633 0.006 FVAR 4 5 0.06815 0.00574 -0.016 FVAR 5 6 1.73717 0.00483 0.000 FVAR 6 Mean shift/esd = 0.001 Maximum = 0.036 for U11 Cl78_d Max. shift = 0.001 A for Cl78_d Max. dU = 0.000 for Cl78_d Least-squares cycle 6 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2410 before cycle 6 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 2.8717 2.8373 0.0344 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0666 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 -0.001 OSF 2 0.36689 0.00340 0.013 FVAR 2 3 0.18456 0.00540 0.001 FVAR 3 4 0.38056 0.00634 0.018 FVAR 4 5 0.06799 0.00575 -0.028 FVAR 5 6 1.73714 0.00483 -0.005 FVAR 6 Mean shift/esd = 0.001 Maximum = -0.028 for FVAR 5 Max. shift = 0.001 A for Cl78_d Max. dU = 0.000 for Cl78_d Least-squares cycle 7 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2410 before cycle 7 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint 2.8717 2.8373 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0666 0.0200 SIMU U13 Cl62_a Cl67_b 0.0621 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.001 OSF 2 0.36692 0.00340 0.011 FVAR 2 3 0.18456 0.00540 0.000 FVAR 3 4 0.38059 0.00634 0.004 FVAR 4 5 0.06793 0.00575 -0.010 FVAR 5 6 1.73714 0.00483 0.000 FVAR 6 Mean shift/esd = 0.001 Maximum = 0.015 for U11 Cl78_d Max. shift = 0.000 A for Cl78_d Max. dU = 0.000 for Cl78_d Least-squares cycle 8 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2410 before cycle 8 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint 2.8717 2.8373 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36696 0.00340 0.010 FVAR 2 3 0.18456 0.00541 -0.001 FVAR 3 4 0.38063 0.00634 0.007 FVAR 4 5 0.06786 0.00575 -0.013 FVAR 5 6 1.73713 0.00483 -0.002 FVAR 6 Mean shift/esd = 0.001 Maximum = -0.013 for FVAR 5 Max. shift = 0.001 A for Cl78_d Max. dU = 0.000 for Cl78_d Least-squares cycle 9 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2410 before cycle 9 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36699 0.00340 0.008 FVAR 2 3 0.18455 0.00541 -0.001 FVAR 3 4 0.38064 0.00634 0.001 FVAR 4 5 0.06783 0.00575 -0.005 FVAR 5 6 1.73713 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.008 for FVAR 2 Max. shift = 0.000 A for Cl78_d Max. dU = 0.000 for Cl78_d Least-squares cycle 10 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2410 before cycle 10 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36701 0.00340 0.007 FVAR 2 3 0.18454 0.00541 -0.001 FVAR 3 4 0.38066 0.00634 0.003 FVAR 4 5 0.06779 0.00575 -0.007 FVAR 5 6 1.73713 0.00483 -0.001 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.007 for FVAR 2 Max. shift = 0.000 A for Cl78_d Max. dU = 0.000 for Cl78_d Least-squares cycle 11 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2410 before cycle 11 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36703 0.00340 0.006 FVAR 2 3 0.18454 0.00541 -0.001 FVAR 3 4 0.38066 0.00634 0.000 FVAR 4 5 0.06778 0.00576 -0.003 FVAR 5 6 1.73713 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.006 for FVAR 2 Max. shift = 0.000 A for Cl78_d Max. dU = 0.000 for Cl78_d Least-squares cycle 12 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2410 before cycle 12 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36705 0.00340 0.005 FVAR 2 3 0.18453 0.00541 -0.001 FVAR 3 4 0.38067 0.00634 0.001 FVAR 4 5 0.06776 0.00576 -0.003 FVAR 5 6 1.73712 0.00483 -0.001 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.005 for FVAR 2 Max. shift = 0.000 A for Cl78_d Max. dU = 0.000 for Cl78_d Least-squares cycle 13 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 13 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 -0.001 OSF 2 0.36706 0.00340 0.004 FVAR 2 3 0.18452 0.00541 -0.001 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06775 0.00576 -0.002 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.004 for FVAR 2 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl78_d Least-squares cycle 14 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2410 before cycle 14 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36707 0.00340 0.003 FVAR 2 3 0.18452 0.00541 -0.001 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06774 0.00576 -0.002 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.003 for FVAR 2 Max. shift = 0.000 A for Cl76_d Max. dU = 0.000 for Cl78_d Least-squares cycle 15 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2410 before cycle 15 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36708 0.00340 0.003 FVAR 2 3 0.18452 0.00541 -0.001 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06773 0.00576 -0.001 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.003 for FVAR 2 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl78_d Least-squares cycle 16 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2410 before cycle 16 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36709 0.00340 0.002 FVAR 2 3 0.18451 0.00541 -0.001 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06773 0.00576 -0.001 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.002 for FVAR 2 Max. shift = 0.000 A for Cl76_d Max. dU = 0.000 for Cl62_a Least-squares cycle 17 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2410 before cycle 17 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 17 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36710 0.00340 0.002 FVAR 2 3 0.18451 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06772 0.00576 -0.001 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.002 for FVAR 2 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl78_d Least-squares cycle 18 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 18 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 18 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36710 0.00340 0.001 FVAR 2 3 0.18451 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06772 0.00576 -0.001 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.001 for FVAR 2 Max. shift = 0.000 A for Cl76_d Max. dU = 0.000 for Cl62_a Least-squares cycle 19 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 19 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 19 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36711 0.00340 0.001 FVAR 2 3 0.18451 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06772 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.001 for FVAR 2 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl62_a Least-squares cycle 20 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 20 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 20 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 20 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36711 0.00340 0.001 FVAR 2 3 0.18451 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06772 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.001 for FVAR 2 Max. shift = 0.000 A for Cl76_d Max. dU = 0.000 for Cl62_a Least-squares cycle 21 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 21 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 21 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 21 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36711 0.00340 0.001 FVAR 2 3 0.18451 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06772 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.001 for FVAR 2 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl62_a Least-squares cycle 22 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 22 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 22 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 22 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36711 0.00340 0.001 FVAR 2 3 0.18451 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.001 for FVAR 2 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl62_a Least-squares cycle 23 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 23 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 23 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 23 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.001 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.001 for FVAR 2 Max. shift = 0.000 A for Cl76_d Max. dU = 0.000 for Cl62_a Least-squares cycle 24 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 24 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 24 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 24 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for FVAR 2 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl62_a Least-squares cycle 25 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 25 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 25 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 25 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl76_d Max. dU = 0.000 for Cl62_a Least-squares cycle 26 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 26 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 26 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 26 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl62_a Least-squares cycle 27 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 27 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 27 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 27 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl62_a Least-squares cycle 28 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 28 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 28 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 28 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl76_d Max. dU = 0.000 for Cl78_d Least-squares cycle 29 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 29 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 29 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 29 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl62_a Least-squares cycle 30 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 30 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 30 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 30 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl68_b Least-squares cycle 31 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 31 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 31 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 31 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl76_d Max. dU = 0.000 for Cl62_a Least-squares cycle 32 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 32 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 32 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 32 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl78_d Max. dU = 0.000 for Cl67_b Least-squares cycle 33 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 33 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 33 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 33 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl68_b Least-squares cycle 34 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 34 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 34 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 34 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl76_d Max. dU = 0.000 for Cl61_a Least-squares cycle 35 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 35 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 35 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 35 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for C42 Least-squares cycle 36 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 36 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 36 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 36 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl78_d Least-squares cycle 37 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 37 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 37 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 37 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl67_b Least-squares cycle 38 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 38 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 38 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 38 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl68_b Least-squares cycle 39 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 39 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 39 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 39 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl78_d Max. dU = 0.000 for Cl68_b Least-squares cycle 40 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 40 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 40 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 40 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for C66_b Max. dU = 0.000 for Cl68_b Least-squares cycle 41 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 41 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 41 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 41 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl68_b Least-squares cycle 42 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 42 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 42 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 42 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for C66_b Max. dU = 0.000 for Cl71_c Least-squares cycle 43 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 43 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 43 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 43 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl78_d Max. dU = 0.000 for Cl61_a Least-squares cycle 44 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 44 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 44 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 44 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl78_d Max. dU = 0.000 for Cl76_d Least-squares cycle 45 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 45 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 45 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 45 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl66_b Least-squares cycle 46 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 46 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 46 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 46 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for C47 Least-squares cycle 47 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 47 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 47 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 47 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl77_d Max. dU = 0.000 for Cl68_b Least-squares cycle 48 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 48 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 48 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 48 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for C4 Max. dU = 0.000 for C47 Least-squares cycle 49 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 49 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 49 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 49 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for Cl78_d Max. dU = 0.000 for Cl68_b Least-squares cycle 50 Maximum vector length = 511 Memory required = 8721 / 1082036 wR2 = 0.2409 before cycle 50 for 12362 data and 753 / 753 parameters Disagreeable restraints before cycle 50 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 50 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21371 0.00047 0.000 OSF 2 0.36712 0.00340 0.000 FVAR 2 3 0.18450 0.00541 0.000 FVAR 3 4 0.38067 0.00634 0.000 FVAR 4 5 0.06771 0.00576 0.000 FVAR 5 6 1.73712 0.00483 0.000 FVAR 6 Mean shift/esd = 0.000 Maximum = 0.000 for y Pd1 Max. shift = 0.000 A for C5 Max. dU = 0.000 for Cl66_b Largest correlation matrix elements 0.882 x Cl68_b / x C66_b 0.686 x Cl77_d / x C76_d 0.647 U12 C76_d / U12 C66_b 0.787 z Cl77_d / z C76_d 0.685 U11 C76_d / U11 C66_b 0.645 U11 C76_d / U11 C71_c 0.771 y Cl76_d / y C76_d 0.680 U11 C76_d / U11 C61_a 0.641 U22 C66_b / U22 C61_a 0.758 z Cl78_d / z Cl77_d 0.679 z Cl78_d / z C76_d 0.640 U11 Cl68_b / U11 C66_b 0.724 z Cl67_b / z C66_b 0.673 U11 C66_b / U11 C61_a 0.639 U22 C76_d / U22 C61_a 0.722 x Cl78_d / x C76_d -0.661 z Cl76_d / y Cl76_d 0.633 U22 C76_d / U22 C66_b 0.722 z Cl67_b / z Cl66_b 0.654 U12 C76_d / U12 C61_a 0.624 x Cl76_d / x C76_d 0.692 z Cl76_d / z C76_d 0.648 U12 C66_b / U12 C61_a 0.624 z Cl77_d / z Cl76_d Idealized hydrogen atom generation before cycle 51 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H3 0.7405 0.4619 0.0151 43 0.950 0.000 C3 C4 C2 H4 0.7678 0.5410 0.0772 43 0.950 0.000 C4 C5 C3 H5 0.7422 0.5515 0.2149 43 0.950 0.000 C5 C4 C6 H6 0.6845 0.4832 0.2903 43 0.950 0.000 C6 C1 C5 H8 0.5184 0.3775 0.3388 43 0.950 0.000 C8 C7 C9 H9 0.4086 0.3648 0.4461 43 0.950 0.000 C9 C10 C8 H10 0.2947 0.2959 0.4402 43 0.950 0.000 C10 C11 C9 H11 0.2816 0.2430 0.3281 43 0.950 0.000 C11 C10 C12 H12 0.3905 0.2539 0.2237 43 0.950 0.000 C12 C11 C7 H14 0.8392 0.2437 0.2379 43 0.950 0.000 C14 C13 C15 H15 1.0208 0.2476 0.2845 43 0.950 0.000 C15 C16 C14 H16 1.0810 0.3099 0.3791 43 0.950 0.000 C16 C17 C15 H17 0.9682 0.3719 0.4177 43 0.950 0.000 C17 C16 C18 H18 0.7869 0.3692 0.3703 43 0.950 0.000 C18 C13 C17 H21A 0.9873 0.2782 0.0256 23 0.990 0.000 C21 C22 P21 H21B 0.9293 0.2656 0.1058 23 0.990 0.000 C21 C22 P21 H22A 0.8457 0.2165 0.0019 23 0.990 0.000 C22 C21 P22 H22B 0.8355 0.2632 -0.0610 23 0.990 0.000 C22 C21 P22 H23A 0.6395 0.2352 -0.1045 23 0.990 0.000 C23 C24 P22 H23B 0.5417 0.2575 -0.0607 23 0.990 0.000 C23 C24 P22 H24A 0.5732 0.3131 -0.1674 23 0.990 0.000 C24 C23 P23 H24B 0.6965 0.3171 -0.1339 23 0.990 0.000 C24 C23 P23 H26 0.8965 0.4281 0.1811 43 0.950 0.000 C26 C27 C25 H27 1.0246 0.4597 0.2788 43 0.950 0.000 C27 C26 C28 H28 1.1905 0.4214 0.2994 43 0.950 0.000 C28 C29 C27 H29 1.2257 0.3507 0.2265 43 0.950 0.000 C29 C28 C30 H30 1.1034 0.3199 0.1236 43 0.950 0.000 C30 C29 C25 H32 0.9367 0.3150 -0.1027 43 0.950 0.000 C32 C31 C33 H33 0.9850 0.3560 -0.2198 43 0.950 0.000 C33 C34 C32 H34 1.0056 0.4427 -0.2204 43 0.950 0.000 C34 C33 C35 H35 0.9833 0.4887 -0.1026 43 0.950 0.000 C35 C34 C36 H36 0.9368 0.4499 0.0165 43 0.950 0.000 C36 C35 C31 H38 0.5069 0.2335 0.0832 43 0.950 0.000 C38 C39 C37 H39 0.4552 0.1632 0.1556 43 0.950 0.000 C39 C40 C38 H40 0.5767 0.1000 0.1994 43 0.950 0.000 C40 C39 C41 H41 0.7548 0.1101 0.1772 43 0.950 0.000 C41 C42 C40 H42 0.8091 0.1796 0.1074 43 0.950 0.000 C42 C41 C37 H44 0.4116 0.3709 -0.1715 43 0.950 0.000 C44 C45 C43 H45 0.2307 0.3564 -0.1701 43 0.950 0.000 C45 C46 C44 H46 0.1622 0.3389 -0.0493 43 0.950 0.000 C46 C45 C47 H47 0.2755 0.3284 0.0724 43 0.950 0.000 C47 C48 C46 H48 0.4544 0.3454 0.0694 43 0.950 0.000 C48 C43 C47 H50 0.4835 0.4601 -0.0612 43 0.950 0.000 C50 C51 C49 H51 0.5158 0.5382 -0.1190 43 0.950 0.000 C51 C52 C50 H52 0.6568 0.5515 -0.1927 43 0.950 0.000 C52 C51 C53 H53 0.7720 0.4842 -0.2140 43 0.950 0.000 C53 C54 C52 H54 0.7453 0.4048 -0.1556 43 0.950 0.000 C54 C53 C49 H61 0.1377 0.4606 0.4726 13 1.000 0.000 C61_a Cl63_a Cl61_a Cl62_a H66 0.1236 0.4661 0.4693 13 1.000 0.000 C66_b Cl66_b Cl68_b Cl67_b H71 0.2716 0.4814 0.4987 13 1.000 0.000 C71_c Cl73_c Cl72_c Cl71_c H76 0.1826 0.4677 0.4729 13 1.000 0.000 C76_d Cl78_d Cl76_d Cl77_d 04src0896r in P2(1)/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Pd1 0.69957 0.34949 0.07567 1.00000 0.02073 0.03336 0.02775 -0.00025 0.00824 -0.00094 0.02688 0.00110 0.00004 0.00002 0.00004 0.00000 0.00028 0.00032 0.00037 0.00027 0.00024 0.00024 0.00017 C1 0.68342 0.43269 0.19623 1.00000 0.03235 0.03736 0.03613 0.00121 0.00827 0.00816 0.03495 0.01597 0.00065 0.00032 0.00058 0.00000 0.00424 0.00465 0.00558 0.00392 0.00391 0.00352 0.00200 C2 0.70165 0.42390 0.11729 1.00000 0.02637 0.03413 0.03115 -0.00121 0.00631 0.00512 0.03032 0.01468 0.00060 0.00030 0.00055 0.00000 0.00386 0.00429 0.00518 0.00362 0.00353 0.00326 0.00183 C3 0.73101 0.46596 0.07170 1.00000 0.02820 0.03332 0.03842 -0.00193 0.00194 0.00189 0.03342 0.01466 0.00061 0.00030 0.00058 0.00000 0.00394 0.00434 0.00551 0.00380 0.00374 0.00331 0.00194 H3 0.74045 0.46195 0.01511 1.00000 0.04010 0.00000 0.00000 C4 0.74632 0.51308 0.10823 1.00000 0.03470 0.03393 0.05386 0.00533 0.00119 0.00103 0.04106 0.01625 0.00067 0.00033 0.00065 0.00000 0.00455 0.00464 0.00678 0.00433 0.00449 0.00364 0.00227 H4 0.76778 0.54101 0.07719 1.00000 0.04928 0.00000 0.00000 C5 0.73039 0.51930 0.18943 1.00000 0.04620 0.04107 0.04346 -0.00215 0.00943 0.01049 0.04324 0.01792 0.00073 0.00036 0.00063 0.00000 0.00524 0.00511 0.00634 0.00442 0.00462 0.00412 0.00229 H5 0.74216 0.55148 0.21485 1.00000 0.05189 0.00000 0.00000 C6 0.69732 0.47900 0.23443 1.00000 0.04673 0.04408 0.03524 -0.00853 0.00726 0.00690 0.04181 0.01647 0.00072 0.00034 0.00061 0.00000 0.00518 0.00521 0.00570 0.00428 0.00439 0.00414 0.00222 H6 0.68451 0.48319 0.29032 1.00000 0.05017 0.00000 0.00000 C7 0.46350 0.31709 0.27262 1.00000 0.03405 0.05389 0.03434 0.00782 0.01163 0.01043 0.04020 0.01784 0.00069 0.00037 0.00060 0.00000 0.00452 0.00563 0.00571 0.00444 0.00412 0.00403 0.00219 C8 0.47038 0.34977 0.33680 1.00000 0.03521 0.07588 0.04447 -0.00229 0.01525 0.00372 0.05108 0.01981 0.00075 0.00043 0.00066 0.00000 0.00488 0.00713 0.00662 0.00556 0.00451 0.00473 0.00260 H8 0.51839 0.37750 0.33876 1.00000 0.06130 0.00000 0.00000 C9 0.40529 0.34211 0.40075 1.00000 0.04659 0.11278 0.03992 -0.00411 0.02745 0.02175 0.06484 0.02418 0.00086 0.00052 0.00072 0.00000 0.00597 0.01021 0.00689 0.00646 0.00519 0.00639 0.00345 H9 0.40861 0.36478 0.44614 1.00000 0.07781 0.00000 0.00000 C10 0.33752 0.30180 0.39674 1.00000 0.03826 0.09729 0.05399 0.03961 0.03458 0.02376 0.06111 0.02586 0.00078 0.00050 0.00074 0.00000 0.00545 0.00911 0.00766 0.00693 0.00528 0.00567 0.00344 H10 0.29472 0.29586 0.44023 1.00000 0.07334 0.00000 0.00000 C11 0.33101 0.27022 0.33103 1.00000 0.04677 0.05876 0.07703 0.01630 0.03188 0.00673 0.05909 0.02366 0.00081 0.00043 0.00080 0.00000 0.00581 0.00661 0.00898 0.00637 0.00594 0.00493 0.00304 H11 0.28165 0.24303 0.32808 1.00000 0.07091 0.00000 0.00000 C12 0.39430 0.27680 0.26878 1.00000 0.03573 0.04917 0.06034 0.01842 0.02602 0.00527 0.04696 0.02009 0.00069 0.00037 0.00068 0.00000 0.00470 0.00549 0.00717 0.00496 0.00473 0.00410 0.00252 H12 0.39047 0.25390 0.22367 1.00000 0.05635 0.00000 0.00000 C13 0.79909 0.30595 0.29933 1.00000 0.03212 0.04639 0.02830 0.00664 0.00423 -0.00388 0.03552 0.01545 0.00065 0.00034 0.00055 0.00000 0.00428 0.00507 0.00514 0.00396 0.00376 0.00373 0.00200 C14 0.86570 0.26985 0.27432 1.00000 0.03223 0.06077 0.03723 0.01147 0.01136 0.00033 0.04287 0.01820 0.00067 0.00039 0.00059 0.00000 0.00446 0.00603 0.00586 0.00463 0.00413 0.00412 0.00229 H14 0.83923 0.24367 0.23791 1.00000 0.05144 0.00000 0.00000 C15 0.97275 0.27179 0.30269 1.00000 0.03006 0.08189 0.06332 0.03447 0.01208 0.00955 0.05792 0.02219 0.00073 0.00045 0.00072 0.00000 0.00476 0.00784 0.00795 0.00648 0.00503 0.00497 0.00313 H15 1.02075 0.24760 0.28455 1.00000 0.06951 0.00000 0.00000 C16 1.00850 0.30935 0.35761 1.00000 0.03253 0.09464 0.04765 0.02696 -0.00860 -0.02643 0.05915 0.01973 0.00080 0.00049 0.00070 0.00000 0.00507 0.00882 0.00717 0.00639 0.00490 0.00576 0.00326 H16 1.08103 0.30989 0.37910 1.00000 0.07098 0.00000 0.00000 C17 0.94151 0.34563 0.38149 1.00000 0.05733 0.06889 0.04954 0.02463 -0.01837 -0.02570 0.06023 0.01944 0.00092 0.00045 0.00073 0.00000 0.00663 0.00724 0.00724 0.00575 0.00569 0.00588 0.00328 H17 0.96820 0.37190 0.41767 1.00000 0.07228 0.00000 0.00000 C18 0.83447 0.34440 0.35322 1.00000 0.05243 0.04140 0.02019 0.00384 0.00073 -0.01071 0.03822 0.01504 0.00076 0.00033 0.00053 0.00000 0.00538 0.00490 0.00480 0.00377 0.00410 0.00409 0.00212 H18 0.78687 0.36915 0.37026 1.00000 0.04586 0.00000 0.00000 O1 0.65175 0.39302 0.24465 1.00000 0.04413 0.03559 0.02856 0.00052 0.01096 0.00156 0.03559 0.01042 0.00046 0.00021 0.00036 0.00000 0.00333 0.00313 0.00351 0.00259 0.00277 0.00259 0.00137 O2 0.52047 0.32306 0.20418 1.00000 0.02578 0.05183 0.03275 0.00734 0.00876 -0.00459 0.03639 0.01048 0.00042 0.00023 0.00038 0.00000 0.00280 0.00361 0.00369 0.00287 0.00260 0.00254 0.00141 O3 0.69084 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C35 0.97344 0.45296 -0.10213 1.00000 0.03992 0.03695 0.05106 0.00863 0.00613 -0.01110 0.04254 0.01660 0.00069 0.00035 0.00063 0.00000 0.00484 0.00483 0.00671 0.00445 0.00457 0.00388 0.00232 H35 0.98328 0.48865 -0.10257 1.00000 0.05105 0.00000 0.00000 C36 0.94586 0.43038 -0.03122 1.00000 0.03126 0.05066 0.03633 0.00582 0.01256 -0.00975 0.03879 0.01643 0.00065 0.00035 0.00060 0.00000 0.00431 0.00535 0.00567 0.00428 0.00395 0.00381 0.00213 H36 0.93681 0.44988 0.01645 1.00000 0.04655 0.00000 0.00000 C37 0.66285 0.21348 0.08562 1.00000 0.03017 0.03417 0.03153 -0.00865 0.00675 -0.00472 0.03171 0.01391 0.00062 0.00031 0.00054 0.00000 0.00404 0.00436 0.00514 0.00360 0.00366 0.00334 0.00189 C38 0.55757 0.20836 0.10164 1.00000 0.03184 0.05628 0.04234 0.00760 0.01756 -0.00423 0.04254 0.01695 0.00068 0.00037 0.00060 0.00000 0.00446 0.00581 0.00615 0.00463 0.00419 0.00403 0.00229 H38 0.50692 0.23349 0.08324 1.00000 0.05104 0.00000 0.00000 C39 0.52703 0.16637 0.14459 1.00000 0.03617 0.06972 0.04928 0.00216 0.01512 -0.02087 0.05098 0.01770 0.00077 0.00040 0.00067 0.00000 0.00497 0.00686 0.00687 0.00533 0.00469 0.00470 0.00268 H39 0.45520 0.16316 0.15563 1.00000 0.06118 0.00000 0.00000 C40 0.59901 0.12915 0.17163 1.00000 0.05356 0.04149 0.04457 0.00860 0.01178 -0.01242 0.04607 0.01742 0.00078 0.00037 0.00062 0.00000 0.00578 0.00513 0.00649 0.00454 0.00489 0.00450 0.00241 H40 0.57671 0.10000 0.19937 1.00000 0.05529 0.00000 0.00000 C41 0.70428 0.13505 0.15759 1.00000 0.04928 0.04576 0.06352 -0.00674 0.01458 -0.00060 0.05225 0.01852 0.00081 0.00039 0.00071 0.00000 0.00575 0.00562 0.00776 0.00518 0.00538 0.00454 0.00268 H41 0.75475 0.11013 0.17723 1.00000 0.06270 0.00000 0.00000 C42 0.73644 0.17610 0.11601 1.00000 0.03015 0.04623 0.04753 -0.00942 0.00543 -0.00193 0.04120 0.01574 0.00069 0.00035 0.00061 0.00000 0.00435 0.00529 0.00639 0.00452 0.00425 0.00384 0.00226 H42 0.80906 0.17960 0.10739 1.00000 0.04944 0.00000 0.00000 C43 0.45069 0.35882 -0.04925 1.00000 0.02092 0.04513 0.04223 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0.00085 0.00083 0.00047 P22 0.70062 0.26722 0.02679 1.00000 0.02245 0.03640 0.03215 -0.00381 0.01045 -0.00305 0.02980 0.00379 0.00015 0.00008 0.00014 0.00000 0.00095 0.00114 0.00133 0.00094 0.00090 0.00081 0.00049 P23 0.59418 0.36543 -0.04969 1.00000 0.02170 0.04056 0.02964 0.00039 0.00691 -0.00123 0.03034 0.00388 0.00016 0.00008 0.00014 0.00000 0.00094 0.00118 0.00130 0.00095 0.00088 0.00083 0.00049 F1 0.14957 0.22017 0.04685 1.00000 0.08174 0.09646 0.10331 0.00310 0.05691 -0.01309 0.09056 0.01478 0.00058 0.00030 0.00051 0.00000 0.00488 0.00544 0.00632 0.00471 0.00461 0.00417 0.00241 F2 0.28490 0.16082 0.13187 1.00000 0.03793 0.28944 0.26764 -0.03692 -0.03368 0.02243 0.20175 0.02216 0.00067 0.00057 0.00099 0.00000 0.00464 0.01679 0.01680 0.01248 0.00706 0.00670 0.00674 F3 0.13198 0.20255 0.20282 1.00000 0.16983 0.14340 0.07126 -0.04208 0.00451 0.01902 0.12871 0.01702 0.00088 0.00039 0.00055 0.00000 0.00958 0.00837 0.00614 0.00577 0.00595 0.00702 0.00360 F4 0.12921 0.10502 0.17538 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0.00572 Cl67_b 0.08920 0.51248 0.58028 0.18450 0.13887 0.07391 0.08881 -0.00569 0.05783 0.03241 0.09734 0.04499 0.00178 0.00077 0.00122 0.00541 0.01357 0.01032 0.00992 0.00866 0.01118 0.01148 0.00597 Cl68_b 0.28399 0.50075 0.50990 0.18450 0.13315 0.12872 0.09775 -0.01795 0.01567 0.01434 0.11961 0.04538 0.00137 0.00099 0.00130 0.00541 0.00830 0.00897 0.00881 0.00840 0.00751 0.00851 0.00450 C71_c 0.34699 0.49185 0.49599 0.38067 0.11550 0.09276 0.07284 -0.02577 0.00785 0.02124 0.09383 0.02470 0.00138 0.00040 0.00060 0.00634 0.01034 0.00777 0.00789 0.00791 0.00826 0.00912 0.00448 H71_c 0.27157 0.48144 0.49870 0.38067 0.11259 0.00634 0.00000 Cl71_c 0.36097 0.55392 0.53018 0.38067 0.17753 0.06276 0.05328 -0.01124 -0.01394 0.00631 0.09964 0.01694 0.00103 0.00029 0.00051 0.00634 0.01047 0.00464 0.00552 0.00392 0.00608 0.00570 0.00388 Cl72_c 0.37522 0.48640 0.39495 0.38067 0.17107 0.06743 0.04622 -0.01400 -0.01074 -0.00244 0.09642 0.01834 0.00118 0.00033 0.00049 0.00634 0.01026 0.00516 0.00482 0.00383 0.00592 0.00645 0.00360 Cl73_c 0.42691 0.45217 0.55946 0.38067 0.18286 0.08657 0.06792 0.00395 -0.01119 0.01754 0.11412 0.02311 0.00130 0.00035 0.00057 0.00634 0.01218 0.00617 0.00628 0.00507 0.00734 0.00719 0.00439 C76_d 0.25233 0.48571 0.48097 0.06771 0.12485 0.09959 0.07010 -0.02118 0.00436 0.01539 0.09857 0.05739 0.00403 0.00132 0.00267 0.00576 0.00920 0.00813 0.00778 0.00726 0.00761 0.00855 0.00435 H76_d 0.18264 0.46769 0.47289 0.06771 0.11828 0.00576 0.00000 Cl76_d 0.23585 0.54306 0.52998 0.06771 0.16196 0.09519 0.07127 -0.01645 0.00564 0.01796 0.10991 0.03580 0.00367 0.00140 0.00323 0.00576 0.01170 0.00966 0.01024 0.00909 0.01046 0.01004 0.00568 Cl77_d 0.29759 0.49655 0.38582 0.06771 0.14331 0.07683 0.04662 -0.02907 -0.02102 -0.02689 0.09105 0.09965 0.00608 0.00212 0.00232 0.00576 0.01538 0.01321 0.01014 0.01008 0.01169 0.01343 0.00663 Cl78_d 0.34270 0.44854 0.54107 0.06771 0.12083 0.09062 0.06591 -0.01102 0.00287 0.00672 0.09292 0.11593 0.00561 0.00180 0.00303 0.00576 0.01327 0.01104 0.01119 0.01040 0.01153 0.01082 0.00642 Final Structure Factor Calculation for 04src0896r in P2(1)/c Total number of l.s. parameters = 753 Maximum vector length = 511 Memory required = 7968 / 27083 wR2 = 0.2409 before cycle 51 for 12362 data and 0 / 753 parameters Disagreeable restraints before cycle 51 Observed Target Error Sigma Restraint 2.8717 2.8372 0.0345 0.0100 DANG Cl62_a Cl63_a 0.0385 0.0100 DELU Cl67_b Cl68_b -0.0667 0.0200 SIMU U13 Cl62_a Cl67_b 0.0620 0.0200 SIMU U11 Cl73_c Cl78_d Summary of restraints applied in cycle 51 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 12. 12. 38. 0. 0. 0. 24. 138. 0. 1. rms sigma 0.000 0.010 0.010 0.017 0.000 0.000 0.000 0.010 0.019 0.000 0.000 rms deviation 0.000 0.005 0.014 0.015 0.000 0.000 0.000 0.013 0.019 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.041 for 225 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 41.15 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0951 for 7741 Fo > 4sig(Fo) and 0.1514 for all 12362 data wR2 = 0.2409, GooF = S = 1.042, Restrained GooF = 1.041 for all data Occupancy sum of asymmetric unit = 71.00 for non-hydrogen and 48.00 for hydrogen atoms Principal mean square atomic displacements U 0.0335 0.0303 0.0168 Pd1 0.0446 0.0354 0.0249 C1 0.0367 0.0324 0.0219 C2 0.0397 0.0330 0.0276 C3 0.0560 0.0354 0.0318 C4 0.0547 0.0447 0.0303 C5 0.0536 0.0447 0.0272 C6 0.0615 0.0341 0.0249 C7 0.0763 0.0509 0.0261 C8 0.1193 0.0614 0.0138 C9 0.1313 0.0409 0.0111 C10 0.0967 0.0516 0.0290 C11 0.0808 0.0401 0.0200 C12 0.0495 0.0321 0.0250 C13 0.0656 0.0389 0.0241 C14 0.1091 0.0370 0.0276 C15 0.1193 0.0354 0.0227 C16 0.1126 0.0372 0.0309 C17 0.0601 0.0351 0.0195 C18 0.0465 0.0354 0.0249 O1 0.0547 0.0347 0.0198 O2 0.0463 0.0302 0.0210 O3 0.0374 0.0345 0.0190 P1 0.0431 0.0324 0.0191 C21 0.0413 0.0393 0.0274 C22 0.0491 0.0292 0.0211 C23 0.0522 0.0313 0.0217 C24 0.0451 0.0259 0.0216 C25 0.0460 0.0354 0.0291 C26 0.0480 0.0378 0.0306 C27 0.0615 0.0433 0.0274 C28 0.0691 0.0310 0.0212 C29 0.0619 0.0444 0.0179 C30 0.0445 0.0325 0.0088 C31 0.0465 0.0378 0.0174 C32 0.0561 0.0450 0.0188 C33 0.0589 0.0435 0.0264 C34 0.0568 0.0466 0.0243 C35 0.0552 0.0423 0.0189 C36 0.0435 0.0275 0.0241 C37 0.0596 0.0490 0.0189 C38 0.0798 0.0526 0.0205 C39 0.0613 0.0511 0.0258 C40 0.0686 0.0467 0.0415 C41 0.0564 0.0374 0.0298 C42 0.0454 0.0421 0.0205 C43 0.0576 0.0384 0.0240 C44 0.0501 0.0412 0.0276 C45 0.1098 0.0509 0.0204 C46 0.2499 0.0601 0.0185 C47 may be split into 0.3031 0.3461 0.0253 and 0.3020 0.3299 0.0198 0.1576 0.0397 0.0216 C48 0.0492 0.0331 0.0218 C49 0.0585 0.0442 0.0229 C50 0.0775 0.0416 0.0302 C51 0.1027 0.0366 0.0223 C52 0.0649 0.0535 0.0206 C53 0.0485 0.0341 0.0303 C54 0.0372 0.0313 0.0180 P21 0.0406 0.0314 0.0173 P22 0.0406 0.0311 0.0193 P23 0.1375 0.0984 0.0358 F1 0.3295 0.2447 0.0311 F2 0.1902 0.1444 0.0515 F3 0.1826 0.0615 0.0499 F4 0.1864 0.0819 0.0384 F5 0.1537 0.0968 0.0489 F6 0.0893 0.0427 0.0241 Sb1 0.1396 0.1002 0.0569 C61_a 0.1304 0.0707 0.0272 Cl61_a 0.1792 0.0967 0.0504 Cl62_a 0.1261 0.0986 0.0694 Cl63_a 0.1417 0.1001 0.0518 C66_b 0.1511 0.0754 0.0055 Cl66_b 0.1687 0.0848 0.0385 Cl67_b 0.1483 0.1243 0.0862 Cl68_b 0.1344 0.0953 0.0518 C71_c 0.1864 0.0678 0.0447 Cl71_c 0.1775 0.0740 0.0378 Cl72_c 0.1931 0.0860 0.0632 Cl73_c 0.1373 0.0999 0.0585 C76_d 0.1690 0.0985 0.0623 Cl76_d 0.1596 0.0938 0.0197 Cl77_d 0.1248 0.0923 0.0617 Cl78_d Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.012 0.023 0.034 0.046 0.060 0.076 0.097 0.128 0.186 1.000 Number in group 1331. 1215. 1204. 1194. 1264. 1217. 1239. 1236. 1217. 1245. GooF 1.142 1.081 1.041 1.063 1.006 0.992 1.009 0.973 1.058 1.040 K 16.011 2.961 1.742 1.429 1.196 1.083 1.044 1.014 1.004 1.007 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.05 1.15 1.32 1.64 inf Number in group 1256. 1230. 1231. 1265. 1221. 1233. 1232. 1224. 1223. 1247. GooF 0.942 0.991 0.995 1.067 1.040 1.012 0.978 0.968 1.033 1.336 K 1.092 1.197 1.150 1.159 1.129 1.093 1.028 1.000 0.961 1.026 R1 0.331 0.300 0.264 0.229 0.192 0.158 0.123 0.092 0.073 0.060 Recommended weighting scheme: WGHT 0.0900 40.2817 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)/esd Fc/Fc(max) Resolution(A) 3 0 16 3928.86 37.28 6.51 0.014 0.96 -5 2 10 476.86 3687.79 6.35 0.140 1.43 -5 0 4 1169.07 1.79 5.98 0.003 2.25 -2 8 2 2402.87 767.52 5.92 0.064 2.79 4 3 15 2985.56 171.86 5.88 0.030 0.99 0 10 1 778.84 37.75 5.72 0.014 2.60 -4 1 2 726.94 11.53 5.59 0.008 3.03 8 0 14 2838.55 35.07 5.58 0.014 0.89 0 5 8 14802.70 30396.38 5.54 0.402 1.90 -2 7 1 2251.13 762.65 5.52 0.064 3.21 5 1 5 1969.82 349.82 5.41 0.043 1.90 -5 1 10 7496.19 18111.59 5.31 0.310 1.43 3 1 18 5417.98 1.22 5.20 0.003 0.86 10 4 12 3821.53 326.32 5.17 0.042 0.87 -3 3 21 360.16 4060.21 4.94 0.147 0.77 1 1 7 735.90 63.39 4.86 0.018 2.23 -12 0 6 4172.84 8946.28 4.83 0.218 1.02 10 1 14 4471.04 339.94 4.75 0.042 0.81 -1 0 14 1281.91 4711.20 4.59 0.158 1.17 -3 0 14 272.37 2250.15 4.48 0.109 1.15 2 3 17 4455.22 1191.41 4.37 0.080 0.93 0 1 12 944.30 4206.82 4.37 0.149 1.35 1 3 11 1094.48 137.80 4.28 0.027 1.43 7 4 13 3218.52 265.34 4.27 0.038 0.97 2 9 0 4450.64 2416.23 4.27 0.113 2.66 -8 8 7 4702.47 9215.55 4.27 0.221 1.27 2 0 4 3667.88 1858.83 4.26 0.099 3.27 -8 14 6 2104.27 4856.26 4.25 0.161 1.14 2 1 1 2370.47 4600.75 4.16 0.156 5.56 0 7 5 6483.73 3840.52 4.10 0.143 2.46 -2 15 8 1107.85 3028.42 4.07 0.127 1.32 2 4 0 3718.82 6595.26 4.05 0.187 4.56 -2 5 3 8318.93 5192.63 4.01 0.166 3.35 -3 0 16 3833.92 249.60 4.00 0.036 1.01 -1 4 3 5779.10 3465.54 3.98 0.136 4.07 3 2 1 615.62 128.85 3.96 0.026 3.80 5 13 7 6531.71 11590.59 3.95 0.248 1.27 12 4 12 2045.81 6.82 3.94 0.006 0.79 6 2 14 1240.85 1.36 3.93 0.003 0.97 2 2 19 3397.43 537.03 3.92 0.053 0.83 4 2 2 3454.24 1906.25 3.89 0.101 2.78 4 2 17 2384.01 511.10 3.89 0.052 0.89 8 1 5 420.05 6.25 3.86 0.006 1.36 7 15 10 356.56 1468.18 3.82 0.088 0.96 -9 12 8 1804.09 4478.44 3.81 0.154 1.06 -1 1 13 427.89 1784.69 3.79 0.097 1.26 3 3 0 946.34 330.10 3.73 0.042 3.79 -2 2 4 1668.84 765.28 3.71 0.064 3.46 7 3 17 1798.75 5.94 3.71 0.006 0.81 1 5 18 3135.18 982.08 3.69 0.072 0.88 Bond lengths and angles Pd1 - Distance Angles C2 2.0767 (0.0081) P1 2.2674 (0.0025) 79.53 (0.25) P22 2.3132 (0.0024) 178.41 (0.25) 101.95 (0.08) P23 2.3649 (0.0024) 95.88 (0.24) 126.48 (0.08) 83.73 (0.08) P21 2.4164 (0.0021) 93.84 (0.22) 120.55 (0.08) 84.90 (0.07) 112.94 (0.08) Pd1 - C2 P1 P22 P23 C1 - Distance Angles C2 1.3531 (0.0121) C6 1.3750 (0.0120) 123.93 (0.86) O1 1.3952 (0.0102) 119.92 (0.76) 116.12 (0.82) C1 - C2 C6 C2 - Distance Angles C1 1.3531 (0.0121) C3 1.4075 (0.0116) 116.71 (0.78) Pd1 2.0767 (0.0081) 118.44 (0.63) 124.55 (0.64) C2 - C1 C3 C3 - Distance Angles C4 1.3839 (0.0120) C2 1.4075 (0.0116) 120.86 (0.88) H3 0.9500 119.57 119.57 C3 - C4 C2 C4 - Distance Angles C5 1.3716 (0.0133) C3 1.3839 (0.0120) 119.76 (0.89) H4 0.9500 120.12 120.12 C4 - C5 C3 C5 - Distance Angles C4 1.3716 (0.0133) C6 1.3818 (0.0132) 120.33 (0.90) H5 0.9500 119.83 119.83 C5 - C4 C6 C6 - Distance Angles C1 1.3750 (0.0120) C5 1.3818 (0.0132) 118.30 (0.92) H6 0.9500 120.85 120.85 C6 - C1 C5 C7 - Distance Angles C8 1.3533 (0.0138) C12 1.3756 (0.0131) 121.18 (0.95) O2 1.4006 (0.0106) 123.31 (0.89) 115.41 (0.88) C7 - C8 C12 C8 - Distance Angles C7 1.3533 (0.0138) C9 1.4105 (0.0143) 119.10 (1.06) H8 0.9500 120.45 120.45 C8 - C7 C9 C9 - Distance Angles C10 1.3645 (0.0168) C8 1.4105 (0.0143) 119.30 (1.12) H9 0.9500 120.35 120.35 C9 - C10 C8 C10 - Distance Angles C11 1.3545 (0.0163) C9 1.3645 (0.0168) 120.28 (0.98) H10 0.9500 119.86 119.86 C10 - C11 C9 C11 - Distance Angles C10 1.3545 (0.0163) C12 1.3694 (0.0136) 121.19 (1.08) H11 0.9500 119.41 119.41 C11 - C10 C12 C12 - Distance Angles C11 1.3694 (0.0136) C7 1.3756 (0.0131) 118.92 (1.08) H12 0.9500 120.54 120.54 C12 - C11 C7 C13 - Distance Angles C14 1.3628 (0.0126) C18 1.3871 (0.0120) 122.09 (0.85) O3 1.3996 (0.0094) 118.43 (0.80) 119.39 (0.82) C13 - C14 C18 C14 - Distance Angles C13 1.3628 (0.0126) C15 1.3891 (0.0125) 119.23 (1.01) H14 0.9500 120.38 120.38 C14 - C13 C15 C15 - Distance Angles C16 1.3814 (0.0162) C14 1.3891 (0.0124) 119.16 (1.05) H15 0.9500 120.42 120.42 C15 - C16 C14 C16 - Distance Angles C17 1.3630 (0.0168) C15 1.3814 (0.0162) 121.13 (0.94) H16 0.9500 119.43 119.43 C16 - C17 C15 C17 - Distance Angles C16 1.3630 (0.0168) C18 1.3882 (0.0136) 120.31 (1.06) H17 0.9500 119.84 119.84 C17 - C16 C18 C18 - Distance Angles C13 1.3871 (0.0120) C17 1.3882 (0.0136) 118.01 (0.99) H18 0.9500 121.00 121.00 C18 - C13 C17 O1 - Distance Angles C1 1.3952 (0.0102) P1 1.6023 (0.0060) 115.87 (0.54) O1 - C1 O2 - Distance Angles C7 1.4006 (0.0106) P1 1.5836 (0.0056) 129.22 (0.57) O2 - C7 O3 - Distance Angles C13 1.3996 (0.0095) P1 1.5972 (0.0059) 119.33 (0.51) O3 - C13 P1 - Distance Angles O2 1.5836 (0.0056) O3 1.5972 (0.0059) 97.56 (0.30) O1 1.6023 (0.0060) 104.98 (0.33) 101.59 (0.32) Pd1 2.2674 (0.0025) 118.05 (0.25) 126.54 (0.23) 105.48 (0.24) P1 - O2 O3 O1 C21 - Distance Angles C22 1.5237 (0.0112) P21 1.8211 (0.0082) 111.35 (0.55) H21A 0.9900 109.36 109.36 H21B 0.9900 109.36 109.36 107.99 C21 - C22 P21 H21A C22 - Distance Angles C21 1.5237 (0.0112) P22 1.8246 (0.0085) 112.47 (0.61) H22A 0.9900 109.10 109.10 H22B 0.9900 109.10 109.10 107.84 C22 - C21 P22 H22A C23 - Distance Angles C24 1.5146 (0.0117) P22 1.8329 (0.0084) 109.03 (0.57) H23A 0.9900 109.88 109.88 H23B 0.9900 109.88 109.88 108.29 C23 - C24 P22 H23A C24 - Distance Angles C23 1.5146 (0.0117) P23 1.8304 (0.0089) 108.82 (0.60) H24A 0.9900 109.92 109.92 H24B 0.9900 109.92 109.92 108.32 C24 - C23 P23 H24A C25 - Distance Angles C26 1.3719 (0.0120) C30 1.4125 (0.0110) 118.41 (0.77) P21 1.8248 (0.0081) 120.83 (0.62) 120.74 (0.68) C25 - C26 C30 C26 - Distance Angles C27 1.3686 (0.0120) C25 1.3719 (0.0120) 120.58 (0.81) H26 0.9500 119.71 119.71 C26 - C27 C25 C27 - Distance Angles C26 1.3686 (0.0120) C28 1.3780 (0.0124) 120.27 (0.90) H27 0.9500 119.87 119.87 C27 - C26 C28 C28 - Distance Angles C29 1.3400 (0.0134) C27 1.3780 (0.0124) 119.99 (0.86) H28 0.9500 120.01 120.01 C28 - C29 C27 C29 - Distance Angles C28 1.3400 (0.0134) C30 1.3697 (0.0123) 121.29 (0.87) H29 0.9500 119.35 119.35 C29 - C28 C30 C30 - Distance Angles C29 1.3697 (0.0124) C25 1.4125 (0.0110) 119.41 (0.88) H30 0.9500 120.29 120.29 C30 - C29 C25 C31 - Distance Angles C32 1.3826 (0.0119) C36 1.3955 (0.0119) 119.50 (0.80) P21 1.8424 (0.0083) 122.63 (0.64) 117.80 (0.67) C31 - C32 C36 C32 - Distance Angles C31 1.3826 (0.0119) C33 1.3890 (0.0123) 120.66 (0.85) H32 0.9500 119.67 119.67 C32 - C31 C33 C33 - Distance Angles C34 1.3485 (0.0129) C32 1.3890 (0.0123) 120.34 (0.93) H33 0.9500 119.83 119.83 C33 - C34 C32 C34 - Distance Angles C33 1.3485 (0.0129) C35 1.3787 (0.0135) 119.01 (0.92) H34 0.9500 120.49 120.49 C34 - C33 C35 C35 - Distance Angles C34 1.3787 (0.0135) C36 1.3791 (0.0125) 122.71 (0.88) H35 0.9500 118.64 118.64 C35 - C34 C36 C36 - Distance Angles C35 1.3791 (0.0125) C31 1.3955 (0.0119) 117.77 (0.90) H36 0.9500 121.11 121.11 C36 - C35 C31 C37 - Distance Angles C38 1.3926 (0.0112) C42 1.4121 (0.0121) 118.52 (0.84) P22 1.8046 (0.0088) 119.21 (0.68) 122.27 (0.65) C37 - C38 C42 C38 - Distance Angles C39 1.3874 (0.0130) C37 1.3926 (0.0112) 119.67 (0.90) H38 0.9500 120.16 120.16 C38 - C39 C37 C39 - Distance Angles C40 1.3819 (0.0143) C38 1.3874 (0.0130) 121.31 (0.88) H39 0.9500 119.35 119.35 C39 - C40 C38 C40 - Distance Angles C39 1.3819 (0.0143) C41 1.3859 (0.0134) 118.86 (0.91) H40 0.9500 120.57 120.57 C40 - C39 C41 C41 - Distance Angles C42 1.3626 (0.0138) C40 1.3859 (0.0134) 120.95 (0.97) H41 0.9500 119.53 119.53 C41 - C42 C40 C42 - Distance Angles C41 1.3626 (0.0138) C37 1.4121 (0.0120) 120.63 (0.85) H42 0.9500 119.68 119.68 C42 - C41 C37 C43 - Distance Angles C48 1.3280 (0.0141) C44 1.3826 (0.0127) 118.26 (0.81) P23 1.8281 (0.0080) 120.73 (0.71) 120.90 (0.72) C43 - C48 C44 C44 - Distance Angles C45 1.3801 (0.0115) C43 1.3826 (0.0127) 119.89 (0.93) H44 0.9500 120.05 120.05 C44 - C45 C43 C45 - Distance Angles C46 1.3387 (0.0143) C44 1.3801 (0.0115) 120.33 (0.93) H45 0.9500 119.83 119.83 C45 - C46 C44 C46 - Distance Angles C45 1.3387 (0.0143) C47 1.3828 (0.0170) 120.55 (0.94) H46 0.9500 119.72 119.72 C46 - C45 C47 C47 - Distance Angles C48 1.3733 (0.0144) C46 1.3828 (0.0169) 117.51 (1.15) H47 0.9500 121.25 121.25 C47 - C48 C46 C48 - Distance Angles C43 1.3280 (0.0141) C47 1.3733 (0.0143) 123.38 (1.05) H48 0.9500 118.31 118.31 C48 - C43 C47 C49 - Distance Angles C54 1.3943 (0.0120) C50 1.4006 (0.0122) 119.59 (0.82) P23 1.8082 (0.0090) 121.20 (0.66) 118.50 (0.67) C49 - C54 C50 C50 - Distance Angles C51 1.3794 (0.0125) C49 1.4006 (0.0122) 118.33 (0.85) H50 0.9500 120.83 120.83 C50 - C51 C49 C51 - Distance Angles C52 1.3484 (0.0130) C50 1.3794 (0.0125) 122.93 (0.92) H51 0.9500 118.54 118.54 C51 - C52 C50 C52 - Distance Angles C51 1.3484 (0.0130) C53 1.3918 (0.0135) 119.23 (0.87) H52 0.9500 120.38 120.38 C52 - C51 C53 C53 - Distance Angles C54 1.3882 (0.0125) C52 1.3918 (0.0135) 119.97 (0.85) H53 0.9500 120.01 120.01 C53 - C54 C52 C54 - Distance Angles C53 1.3882 (0.0125) C49 1.3943 (0.0120) 119.90 (0.85) H54 0.9500 120.05 120.05 C54 - C53 C49 P21 - Distance Angles C21 1.8211 (0.0082) C25 1.8248 (0.0081) 104.27 (0.39) C31 1.8424 (0.0083) 104.25 (0.39) 102.05 (0.37) Pd1 2.4164 (0.0021) 104.87 (0.25) 121.84 (0.29) 117.63 (0.24) P21 - C21 C25 C31 P22 - Distance Angles C37 1.8046 (0.0088) C22 1.8246 (0.0085) 106.52 (0.39) C23 1.8329 (0.0084) 105.12 (0.38) 103.20 (0.40) Pd1 2.3132 (0.0024) 122.82 (0.28) 108.44 (0.28) 109.03 (0.30) P22 - C37 C22 C23 P23 - Distance Angles C49 1.8082 (0.0090) C43 1.8281 (0.0080) 104.21 (0.39) C24 1.8304 (0.0089) 107.68 (0.42) 101.44 (0.40) Pd1 2.3649 (0.0024) 120.03 (0.28) 116.97 (0.32) 104.68 (0.28) P23 - C49 C43 C24 F1 - Distance Angles Sb1 1.8756 (0.0078) F1 - F2 - Distance Angles Sb1 1.8086 (0.0083) F2 - F3 - Distance Angles Sb1 1.8520 (0.0083) F3 - F4 - Distance Angles Sb1 1.8416 (0.0076) F4 - F5 - Distance Angles Sb1 1.8321 (0.0065) F5 - F6 - Distance Angles Sb1 1.8499 (0.0076) F6 - Sb1 - Distance Angles F2 1.8086 (0.0083) F5 1.8321 (0.0065) 177.84 (0.55) F4 1.8416 (0.0076) 91.65 (0.59) 90.20 (0.37) F6 1.8499 (0.0076) 90.23 (0.56) 90.87 (0.44) 90.00 (0.37) F3 1.8520 (0.0083) 90.62 (0.59) 88.27 (0.46) 89.97 (0.44) 179.14 (0.45) F1 1.8756 (0.0078) 90.38 (0.57) 87.75 (0.33) 177.87 (0.34) 90.62 (0.36) 89.38 (0.42) Sb1 - F2 F5 F4 F6 F3 C61_a - Distance Angles Cl63_a 1.7309 (0.0082) Cl61_a 1.7313 (0.0085) 109.34 (0.62) Cl62_a 1.7342 (0.0085) 111.94 (0.65) 108.86 (0.60) H61_a 1.0000 108.88 108.88 108.88 C61_a - Cl63_a Cl61_a Cl62_a Cl61_a - Distance Angles C61_a 1.7313 (0.0085) Cl61_a - Cl62_a - Distance Angles C61_a 1.7342 (0.0084) Cl62_a - Cl63_a - Distance Angles C61_a 1.7309 (0.0082) Cl63_a - C66_b - Distance Angles Cl66_b 1.7302 (0.0116) Cl68_b 1.7332 (0.0086) 109.82 (0.79) Cl67_b 1.7332 (0.0086) 109.63 (0.78) 110.36 (0.69) H66_b 1.0000 109.00 109.00 109.00 C66_b - Cl66_b Cl68_b Cl67_b Cl66_b - Distance Angles C66_b 1.7302 (0.0116) Cl66_b - Cl67_b - Distance Angles C66_b 1.7332 (0.0086) Cl67_b - Cl68_b - Distance Angles C66_b 1.7332 (0.0086) Cl68_b - C71_c - Distance Angles Cl73_c 1.7266 (0.0085) Cl72_c 1.7302 (0.0085) 110.87 (0.64) Cl71_c 1.7334 (0.0091) 110.19 (0.66) 111.19 (0.66) H71_c 1.0000 108.16 108.16 108.16 C71_c - Cl73_c Cl72_c Cl71_c Cl71_c - Distance Angles C71_c 1.7334 (0.0092) Cl71_c - Cl72_c - Distance Angles C71_c 1.7302 (0.0085) Cl72_c - Cl73_c - Distance Angles C71_c 1.7266 (0.0085) Cl73_c - C76_d - Distance Angles Cl78_d 1.7341 (0.0087) Cl76_d 1.7342 (0.0118) 109.63 (0.80) Cl77_d 1.7347 (0.0087) 109.90 (0.70) 109.66 (0.79) H76_d 1.0000 109.21 109.21 109.21 C76_d - Cl78_d Cl76_d Cl77_d Cl76_d - Distance Angles C76_d 1.7342 (0.0118) Cl76_d - Cl77_d - Distance Angles C76_d 1.7347 (0.0087) Cl77_d - Cl78_d - Distance Angles C76_d 1.7341 (0.0087) Cl78_d - FMAP and GRID set by program FMAP 2 2 31 GRID -0.893 -2 -2 0.893 2 2 R1 = 0.1489 for 12362 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 1.18 at 0.0284 0.0183 0.0433 [ 1.23 A from CL67 ] Deepest hole -1.52 at 0.2838 -0.0010 0.0119 [ 0.03 A from CL68 ] Mean = 0.00, Rms deviation from mean = 0.16 e/A^3, Highest memory used = 7410 / 42495 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.0284 0.4817 0.5433 1.00000 0.05 1.18 1.23 CL67 1.68 CL61 1.84 H66 1.87 C66 Q2 1 0.1551 0.1278 0.1053 1.00000 0.05 1.12 0.92 SB1 1.36 F4 1.40 F6 1.87 F2 Q3 1 0.6923 0.3492 0.1408 1.00000 0.05 1.09 1.08 PD1 1.27 P1 2.01 C2 2.16 O1 Q4 1 0.7087 0.3398 0.0160 1.00000 0.05 1.05 1.03 PD1 1.84 P23 1.93 P22 2.32 P21 Q5 1 0.1593 0.1664 0.0566 1.00000 0.05 1.01 0.95 SB1 1.33 F6 1.43 F1 1.91 F2 Q6 1 0.1416 0.1634 0.1746 1.00000 0.05 0.96 1.03 SB1 1.14 F3 1.55 F4 2.01 F2 Q7 1 0.1841 0.1522 0.1610 1.00000 0.05 0.95 0.96 SB1 1.43 F2 1.46 F4 1.66 F3 Q8 1 0.1380 0.1748 0.1652 1.00000 0.05 0.94 0.95 SB1 0.96 F3 1.85 F4 2.03 F2 Q9 1 0.0528 0.5177 0.5373 1.00000 0.05 0.92 0.81 CL67 1.55 C66 1.69 CL62 1.98 C61 Q10 1 0.1129 0.5057 0.6134 1.00000 0.05 0.90 0.62 CL67 1.21 CL62 2.10 C66 2.39 CL76 Shortest distances between peaks (including symmetry equivalents) 6 8 0.34 6 7 0.67 7 8 0.84 1 9 1.01 2 7 1.14 2 5 1.30 9 10 1.42 2 6 1.49 1 9 1.59 2 8 1.61 1 10 1.61 5 7 1.74 1 1 1.80 5 8 1.83 9 9 1.95 5 6 1.96 3 4 2.09 1 10 2.99 Time profile in seconds ----------------------- 0.06: Read and process instructions 0.00: Fit rigid groups 0.01: Interpret restraints etc. 0.01: 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 0.01: Analyse other restraints etc. 1.77: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.18: Set up l.s. refinement 0.02: Generate idealized H-atoms 96.41: Structure factors and derivatives 509.54: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.27: Apply other restraints 34.16: Solve l.s. equations 0.00: Generate HTAB table 0.30: Other dependent quantities, CIF, tables 0.30: Analysis of variance 0.09: Merge reflections for Fourier and .fcf 0.04: Fourier summations 0.14: Peaksearch 0.01: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 04src0896r finished at 10:50:21 Total CPU time: 643.0 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++