+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2009src1086 started at 10:16:34 on 12-Jan-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2009src1086 in P4(1)2(1)2 CELL 0.71073 15.2470 15.2470 43.4821 90.000 90.000 90.000 ZERR 8.00 0.0005 0.0005 0.0018 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 - Y, 1/2 + X, 1/4 + Z SYMM 1/2 + Y, 1/2 - X, 3/4 + Z SYMM 1/2 - X, 1/2 + Y, 1/4 - Z SYMM 1/2 + X, 1/2 - Y, 3/4 - Z SYMM Y, X, - Z SYMM - Y, - X, 1/2 - Z SFAC C H N O P SM UNIT 288 648 24 96 24 8 V = 10108.33 F(000) = 4168.0 Mu = 1.31 mm-1 Cell Wt = 7930.38 Rho = 1.303 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 simu 0.015 eadp o3 o103 FMAP 2 size 0.16 0.13 0.1 PLAN 10 ACTA BOND $H WGHT 0.02770 69.47380 L.S. 28 TEMP -153.00 FVAR 0.18470 0.89506 0.62571 0.34675 SM1 6 0.534636 0.989121 0.151171 11.00000 0.10827 0.04565 = 0.03143 0.00220 0.01914 0.01462 MOLE 1 C1 1 0.456180 0.936702 0.241976 11.00000 0.09854 0.09758 = 0.03460 0.00070 0.02056 0.00789 AFIX 23 H1A 2 0.401645 0.958503 0.232267 11.00000 -1.20000 H1B 2 0.473779 0.883188 0.230654 11.00000 -1.20000 AFIX 0 C2 1 0.432988 0.908622 0.275660 11.00000 0.08482 0.08139 = 0.04907 0.01228 0.01990 0.00245 AFIX 13 H2 2 0.440833 0.959901 0.289732 11.00000 -1.20000 AFIX 0 C3 1 0.492628 0.834479 0.285890 11.00000 0.08987 0.11555 = 0.06509 0.02777 0.01376 0.01755 AFIX 33 H3A 2 0.470283 0.809288 0.305087 11.00000 -1.50000 H3B 2 0.551985 0.857218 0.289234 11.00000 -1.50000 H3C 2 0.494132 0.789048 0.269955 11.00000 -1.50000 AFIX 0 C4 1 0.339838 0.879130 0.276694 11.00000 0.10360 0.09672 = 0.06462 0.02190 0.02458 -0.00516 AFIX 33 H4A 2 0.332570 0.827337 0.263593 11.00000 -1.50000 H4B 2 0.301733 0.926354 0.269262 11.00000 -1.50000 H4C 2 0.323962 0.864308 0.297906 11.00000 -1.50000 AFIX 0 C5 1 0.510587 1.112007 0.258911 11.00000 0.09439 0.07512 = 0.03499 -0.01261 0.01495 0.00598 AFIX 23 H5A 2 0.526561 1.098922 0.280497 11.00000 -1.20000 H5B 2 0.547632 1.161744 0.252167 11.00000 -1.20000 AFIX 0 C6 1 0.416256 1.142304 0.258545 11.00000 0.08588 0.07835 = 0.04605 -0.00259 0.01845 0.00538 AFIX 13 H6 2 0.378615 1.091032 0.264155 11.00000 -1.20000 AFIX 0 C7 1 0.388117 1.173603 0.227094 11.00000 0.09144 0.10272 = 0.06620 0.00843 0.00932 0.01240 AFIX 33 H7A 2 0.429411 1.218115 0.219699 11.00000 -1.50000 H7B 2 0.329215 1.199062 0.228391 11.00000 -1.50000 H7C 2 0.387469 1.123938 0.212790 11.00000 -1.50000 AFIX 0 C8 1 0.401505 1.213025 0.282385 11.00000 0.06776 0.08961 = 0.07288 -0.02468 0.01483 0.01380 AFIX 33 H8A 2 0.447722 1.257425 0.280668 11.00000 -1.50000 H8B 2 0.402993 1.186935 0.302976 11.00000 -1.50000 H8C 2 0.344244 1.240536 0.278957 11.00000 -1.50000 AFIX 0 C9 1 0.639199 0.971398 0.250235 11.00000 0.08738 0.10247 = 0.04486 0.01325 0.02277 0.00335 AFIX 23 H9A 2 0.640256 0.979065 0.272840 11.00000 -1.20000 H9B 2 0.638683 0.907590 0.246022 11.00000 -1.20000 AFIX 0 C10 1 0.723787 1.010080 0.236948 11.00000 0.09691 0.15513 = 0.09554 0.00134 -0.00069 0.01525 AFIX 13 H10 2 0.723372 1.006064 0.213994 11.00000 -1.20000 AFIX 0 C11 1 0.797613 0.958483 0.249766 11.00000 0.07442 0.22510 = 0.29433 0.07166 0.04585 0.03751 AFIX 33 H11A 2 0.850490 0.968982 0.237493 11.00000 -1.50000 H11B 2 0.782912 0.895933 0.249196 11.00000 -1.50000 H11C 2 0.808253 0.976417 0.271085 11.00000 -1.50000 AFIX 0 C12 1 0.735015 1.098212 0.246363 11.00000 0.09070 0.22868 = 0.13362 -0.07308 0.01288 -0.03488 AFIX 33 H12A 2 0.754225 1.099648 0.267865 11.00000 -1.50000 H12B 2 0.679230 1.129624 0.244358 11.00000 -1.50000 H12C 2 0.779365 1.126400 0.233385 11.00000 -1.50000 AFIX 0 O1 4 0.546097 1.041325 0.202089 11.00000 0.08203 0.05860 = 0.02962 0.00162 0.01447 0.01010 P1 5 0.539520 1.017596 0.235815 11.00000 0.08025 0.07919 = 0.03344 0.00091 0.01479 0.00954 MOLE 2 PART 1 same c1 > p1 C13 1 0.246890 0.867319 0.179221 31.00000 0.08385 0.07736 = 0.11033 -0.03426 0.02303 -0.01171 AFIX 23 H13A 2 0.203425 0.830736 0.168197 31.00000 -1.20000 H13B 2 0.259987 0.835983 0.198626 31.00000 -1.20000 AFIX 0 C14 1 0.198326 0.948140 0.188607 31.00000 0.13424 0.10573 = 0.16158 -0.03913 0.01819 0.01111 AFIX 13 H14 2 0.161376 0.956408 0.169829 31.00000 -1.20000 AFIX 0 C15 1 0.126472 0.940498 0.212392 31.00000 0.15700 0.14202 = 0.17758 -0.07578 0.02537 0.00066 AFIX 33 H15A 2 0.152580 0.929866 0.232647 31.00000 -1.50000 H15B 2 0.087672 0.891594 0.207026 31.00000 -1.50000 H15C 2 0.092563 0.995080 0.212930 31.00000 -1.50000 AFIX 0 C16 1 0.242960 1.030785 0.188741 31.00000 0.13963 0.12295 = 0.17319 -0.03597 0.03063 -0.00046 AFIX 33 H16A 2 0.277514 1.036722 0.169851 31.00000 -1.50000 H16B 2 0.282024 1.033803 0.206607 31.00000 -1.50000 H16C 2 0.199884 1.078384 0.189856 31.00000 -1.50000 AFIX 0 C17 1 0.315117 0.878524 0.116563 31.00000 0.11220 0.12158 = 0.11824 -0.00015 -0.00316 -0.00602 AFIX 23 H17A 2 0.290833 0.938621 0.115220 31.00000 -1.20000 H17B 2 0.370712 0.878836 0.104802 31.00000 -1.20000 AFIX 0 C18 1 0.254900 0.821626 0.099941 31.00000 0.11663 0.10686 = 0.07908 -0.01760 -0.02436 0.01172 AFIX 13 H18 2 0.234727 0.777307 0.115347 31.00000 -1.20000 AFIX 0 C19 1 0.173310 0.862984 0.087929 31.00000 0.11888 0.08104 = 0.10038 -0.04565 0.01163 -0.02913 AFIX 33 H19A 2 0.142993 0.893391 0.104700 31.00000 -1.50000 H19B 2 0.134851 0.817582 0.079406 31.00000 -1.50000 H19C 2 0.188397 0.905195 0.071777 31.00000 -1.50000 AFIX 0 C20 1 0.301145 0.769829 0.075448 31.00000 0.12774 0.14395 = 0.13585 -0.09459 -0.03981 0.03669 AFIX 33 H20A 2 0.298191 0.707226 0.080448 31.00000 -1.50000 H20B 2 0.362655 0.788214 0.074354 31.00000 -1.50000 H20C 2 0.272766 0.780246 0.055558 31.00000 -1.50000 AFIX 0 C21 1 0.390627 0.751812 0.157094 31.00000 0.13274 0.11978 = 0.26831 -0.05238 0.09531 -0.06093 AFIX 23 H21A 2 0.344993 0.710982 0.149521 31.00000 -1.20000 H21B 2 0.439095 0.750849 0.141947 31.00000 -1.20000 AFIX 0 C22 1 0.426148 0.714954 0.187508 31.00000 0.13625 0.12309 = 0.27660 -0.01863 0.08003 -0.04550 AFIX 13 H22 2 0.442382 0.767261 0.200161 31.00000 -1.20000 AFIX 0 C23 1 0.356044 0.672206 0.204046 31.00000 0.12867 0.11159 = 0.28244 -0.02132 0.09513 -0.06570 AFIX 33 H23A 2 0.338256 0.619108 0.192983 31.00000 -1.50000 H23B 2 0.305906 0.712148 0.205692 31.00000 -1.50000 H23C 2 0.376385 0.656344 0.224690 31.00000 -1.50000 AFIX 0 C24 1 0.500099 0.659090 0.188329 31.00000 0.16285 0.18083 = 0.34224 0.00962 -0.00269 -0.00373 AFIX 33 H24A 2 0.553546 0.694482 0.189976 31.00000 -1.50000 H24B 2 0.502234 0.624103 0.169438 31.00000 -1.50000 H24C 2 0.495785 0.619954 0.206144 31.00000 -1.50000 AFIX 0 O2 4 0.410360 0.928923 0.165222 31.00000 0.06639 0.04155 = 0.04601 -0.00625 0.02813 -0.03300 P2 5 0.344556 0.860481 0.157045 31.00000 0.07456 0.06911 = 0.05920 -0.01289 -0.00233 -0.00929 PART 2 same c1 > p1 C113 1 0.224561 0.877460 0.186538 -31.00000 0.10255 0.08023 = 0.12958 -0.05657 0.03464 0.02389 AFIX 23 H11D 2 0.178915 0.832105 0.183497 -31.00000 -1.20000 H11E 2 0.251660 0.866756 0.206886 -31.00000 -1.20000 AFIX 0 C114 1 0.178804 0.968345 0.187482 -31.00000 0.14772 0.11346 = 0.16719 -0.04104 0.01863 0.01202 AFIX 13 H114 2 0.115070 0.958726 0.191734 -31.00000 -1.20000 AFIX 0 C115 1 0.214621 1.027739 0.211984 -31.00000 0.17350 0.12698 = 0.18327 -0.01580 0.02224 -0.00256 AFIX 33 H11F 2 0.182792 1.083572 0.211649 -31.00000 -1.50000 H11G 2 0.277043 1.038474 0.208150 -31.00000 -1.50000 H11H 2 0.207412 0.999948 0.232148 -31.00000 -1.50000 AFIX 0 C116 1 0.186694 1.013507 0.157706 -31.00000 0.14219 0.12601 = 0.15749 -0.03298 0.02842 0.00942 AFIX 33 H11I 2 0.193381 1.076667 0.161165 -31.00000 -1.50000 H11J 2 0.133849 1.002761 0.145443 -31.00000 -1.50000 H11K 2 0.238108 0.991173 0.146679 -31.00000 -1.50000 AFIX 0 C117 1 0.256339 0.913275 0.123744 -31.00000 0.11596 0.11792 = 0.12299 0.02172 -0.02519 0.00255 AFIX 23 H11L 2 0.249220 0.976744 0.127849 -31.00000 -1.20000 H11M 2 0.297715 0.907296 0.106324 -31.00000 -1.20000 AFIX 0 C118 1 0.169185 0.877333 0.113860 -31.00000 0.11519 0.11064 = 0.10503 0.01380 -0.02156 0.01073 AFIX 13 H118 2 0.143450 0.843257 0.131316 -31.00000 -1.20000 AFIX 0 C119 1 0.105141 0.948029 0.104590 -31.00000 0.11993 0.17000 = 0.09202 0.05329 -0.03988 0.03480 AFIX 33 H11N 2 0.068764 0.963971 0.122311 -31.00000 -1.50000 H11O 2 0.067593 0.926282 0.087963 -31.00000 -1.50000 H11P 2 0.137481 0.999740 0.097478 -31.00000 -1.50000 AFIX 0 C120 1 0.183953 0.816487 0.087463 -31.00000 0.10487 0.06959 = 0.09573 0.01803 -0.00989 0.04135 AFIX 33 H12D 2 0.128662 0.787490 0.082106 -31.00000 -1.50000 H12E 2 0.227532 0.772206 0.093239 -31.00000 -1.50000 H12F 2 0.205359 0.849825 0.069715 -31.00000 -1.50000 AFIX 0 C121 1 0.327407 0.753130 0.145751 -31.00000 0.11544 0.12127 = 0.27115 -0.05888 0.09074 -0.03424 AFIX 23 H12G 2 0.271499 0.720170 0.146445 -31.00000 -1.20000 H12H 2 0.346953 0.754567 0.124045 -31.00000 -1.20000 AFIX 0 C122 1 0.397189 0.701604 0.164925 -31.00000 0.12189 0.11214 = 0.26628 -0.04499 0.08850 -0.03864 AFIX 13 H122 2 0.456379 0.725453 0.159615 -31.00000 -1.20000 AFIX 0 C123 1 0.378349 0.725001 0.196601 -31.00000 0.11260 0.14743 = 0.27075 -0.02013 0.11078 -0.09545 AFIX 33 H12I 2 0.324581 0.695373 0.203277 -31.00000 -1.50000 H12J 2 0.370472 0.788636 0.198163 -31.00000 -1.50000 H12K 2 0.427273 0.706792 0.209750 -31.00000 -1.50000 AFIX 0 C124 1 0.399689 0.609439 0.160953 -31.00000 0.07549 0.02433 = 0.23310 -0.00745 0.04980 0.00532 AFIX 33 H12L 2 0.456747 0.587019 0.167726 -31.00000 -1.50000 H12M 2 0.390988 0.595237 0.139185 -31.00000 -1.50000 H12N 2 0.353062 0.582288 0.173201 -31.00000 -1.50000 AFIX 0 O102 4 0.387614 0.913825 0.165494 -31.00000 0.04209 0.05015 = 0.04873 -0.02130 0.00104 -0.00789 P102 5 0.306728 0.862514 0.157839 -31.00000 0.02872 0.07978 = 0.05983 -0.03217 0.00368 0.00072 MOLE 3 PART 1 same c1 > p1 C25 1 0.592013 1.248757 0.177123 41.00000 0.07117 0.09343 = 0.06238 -0.04427 0.01857 -0.01159 AFIX 23 H25A 2 0.529619 1.253602 0.171054 41.00000 -1.20000 H25B 2 0.593787 1.207205 0.194608 41.00000 -1.20000 AFIX 0 C26 1 0.616885 1.338593 0.190550 41.00000 0.07752 0.09359 = 0.07652 -0.04157 0.01602 -0.02109 AFIX 13 H26 2 0.624463 1.382494 0.173672 41.00000 -1.20000 AFIX 0 C27 1 0.697340 1.336772 0.210800 41.00000 0.10297 0.12403 = 0.12916 -0.08614 -0.01881 -0.01469 AFIX 33 H27A 2 0.726429 1.394054 0.210109 41.00000 -1.50000 H27B 2 0.737791 1.291467 0.203424 41.00000 -1.50000 H27C 2 0.680009 1.323612 0.232007 41.00000 -1.50000 AFIX 0 C28 1 0.546341 1.367678 0.212200 41.00000 0.11214 0.06862 = 0.04479 -0.00549 0.01021 -0.00004 AFIX 33 H28A 2 0.490399 1.341244 0.206097 41.00000 -1.50000 H28B 2 0.541283 1.431725 0.211538 41.00000 -1.50000 H28C 2 0.561149 1.349108 0.233143 41.00000 -1.50000 AFIX 0 C29 1 0.755144 1.167480 0.158039 41.00000 0.07989 0.08210 = 0.07827 -0.03463 0.00542 0.00921 AFIX 23 H29A 2 0.787331 1.223575 0.160062 41.00000 -1.20000 H29B 2 0.750451 1.142387 0.178974 41.00000 -1.20000 AFIX 0 C30 1 0.811892 1.107214 0.139834 41.00000 0.08640 0.09685 = 0.09105 -0.04414 0.00221 0.02482 AFIX 13 H30 2 0.774032 1.056033 0.134304 41.00000 -1.20000 AFIX 0 C31 1 0.849867 1.139333 0.110338 41.00000 0.07268 0.09858 = 0.07266 -0.02378 -0.00467 -0.00965 AFIX 33 H31A 2 0.810904 1.123386 0.093307 41.00000 -1.50000 H31B 2 0.907549 1.112480 0.107146 41.00000 -1.50000 H31C 2 0.856123 1.203260 0.111160 41.00000 -1.50000 AFIX 0 C32 1 0.881561 1.071838 0.160565 41.00000 0.10551 0.10231 = 0.10292 -0.01362 0.01701 0.03290 AFIX 33 H32A 2 0.858407 1.021601 0.172043 41.00000 -1.50000 H32B 2 0.899971 1.117609 0.175012 41.00000 -1.50000 H32C 2 0.932006 1.053099 0.148241 41.00000 -1.50000 AFIX 0 C33 1 0.656293 1.263594 0.112677 41.00000 0.09596 0.05346 = 0.07327 0.00542 0.00459 0.00245 AFIX 23 H33A 2 0.667744 1.324150 0.119846 41.00000 -1.20000 H33B 2 0.708248 1.244372 0.100801 41.00000 -1.20000 AFIX 0 C34 1 0.576420 1.265628 0.090743 41.00000 0.10751 0.06494 = 0.07805 0.01337 -0.00155 -0.00967 AFIX 13 H34 2 0.526818 1.297122 0.100962 41.00000 -1.20000 AFIX 0 C35 1 0.551133 1.175009 0.085054 41.00000 0.17162 0.14777 = 0.13613 -0.00895 -0.03173 0.00615 AFIX 33 H35A 2 0.523834 1.170442 0.064712 41.00000 -1.50000 H35B 2 0.509257 1.156076 0.100810 41.00000 -1.50000 H35C 2 0.603284 1.137500 0.085808 41.00000 -1.50000 AFIX 0 C36 1 0.591039 1.302924 0.060487 41.00000 0.10434 0.11313 = 0.04541 0.02014 -0.01029 -0.00660 AFIX 33 H36A 2 0.634941 1.267940 0.049510 41.00000 -1.50000 H36B 2 0.612135 1.363335 0.062613 41.00000 -1.50000 H36C 2 0.535917 1.302696 0.048895 41.00000 -1.50000 AFIX 0 O3 4 0.596310 1.110487 0.138831 41.00000 0.05140 0.04833 = 0.04985 0.00633 0.01788 -0.01138 P3 5 0.645861 1.193962 0.145814 41.00000 0.03860 0.05826 = 0.05083 -0.00454 0.01463 0.01101 PART 2 same c1 > p1 C125 1 0.608182 1.255200 0.178060 -41.00000 0.07254 0.09208 = 0.05979 -0.03985 0.01495 -0.00751 AFIX 23 H12O 2 0.545392 1.240251 0.175581 -41.00000 -1.20000 H12P 2 0.627673 1.231070 0.198062 -41.00000 -1.20000 AFIX 0 C126 1 0.616932 1.355826 0.179175 -41.00000 0.07517 0.09692 = 0.08189 -0.05230 0.01603 -0.02113 AFIX 13 H126 2 0.605839 1.377114 0.157773 -41.00000 -1.20000 AFIX 0 C127 1 0.707414 1.385756 0.187397 -41.00000 0.10801 0.12885 = 0.17590 -0.07118 -0.00414 -0.01149 AFIX 33 H12Q 2 0.721882 1.438599 0.175612 -41.00000 -1.50000 H12R 2 0.749616 1.339309 0.182527 -41.00000 -1.50000 H12S 2 0.709999 1.398961 0.209435 -41.00000 -1.50000 AFIX 0 C128 1 0.554903 1.401907 0.198805 -41.00000 0.11713 0.09427 = 0.13866 -0.04800 -0.00967 0.02507 AFIX 33 H12T 2 0.566177 1.386796 0.220352 -41.00000 -1.50000 H12U 2 0.494999 1.384662 0.193314 -41.00000 -1.50000 H12V 2 0.561753 1.465304 0.195973 -41.00000 -1.50000 AFIX 0 C129 1 0.782074 1.196900 0.158818 -41.00000 0.08500 0.10026 = 0.09184 -0.03668 -0.00440 0.03103 AFIX 23 H12W 2 0.807510 1.255985 0.155722 -41.00000 -1.20000 H12$ 2 0.783888 1.184617 0.181166 -41.00000 -1.20000 AFIX 0 C130 1 0.839996 1.132759 0.143309 -41.00000 0.07902 0.09637 = 0.09209 -0.04795 -0.00329 0.01972 AFIX 13 H130 2 0.819190 1.083043 0.156415 -41.00000 -1.20000 AFIX 0 C131 1 0.819296 1.086598 0.114669 -41.00000 0.13016 0.14094 = 0.10460 -0.04492 -0.00261 0.06783 AFIX 33 H13C 2 0.775096 1.041386 0.118719 -41.00000 -1.50000 H13D 2 0.872566 1.059065 0.106554 -41.00000 -1.50000 H13E 2 0.796378 1.128461 0.099572 -41.00000 -1.50000 AFIX 0 C132 1 0.928501 1.129951 0.156211 -41.00000 0.05015 0.05450 = 0.08725 -0.00954 0.01456 0.00660 AFIX 33 H13F 2 0.963378 1.086038 0.145198 -41.00000 -1.50000 H13G 2 0.925335 1.114270 0.178040 -41.00000 -1.50000 H13H 2 0.956114 1.187662 0.154045 -41.00000 -1.50000 AFIX 0 C133 1 0.662597 1.269128 0.113815 -41.00000 0.08097 0.05052 = 0.07402 0.00604 0.01159 0.00673 AFIX 23 H13I 2 0.696627 1.323455 0.117435 -41.00000 -1.20000 H13J 2 0.690168 1.237861 0.096359 -41.00000 -1.20000 AFIX 0 C134 1 0.566295 1.295050 0.104500 -41.00000 0.12188 0.05920 = 0.04604 -0.00237 -0.01416 -0.00447 AFIX 13 H134 2 0.525438 1.292454 0.122467 -41.00000 -1.20000 AFIX 0 C135 1 0.541970 1.233002 0.080837 -41.00000 0.16717 0.07842 = 0.10681 0.04478 -0.04161 -0.04603 AFIX 33 H13K 2 0.480524 1.215838 0.083579 -41.00000 -1.50000 H13L 2 0.579456 1.180962 0.082319 -41.00000 -1.50000 H13M 2 0.549443 1.260158 0.060578 -41.00000 -1.50000 AFIX 0 C136 1 0.567456 1.380859 0.090652 -41.00000 0.10292 0.07234 = 0.14901 0.00232 -0.03105 -0.00765 AFIX 33 H13N 2 0.601492 1.378909 0.071546 -41.00000 -1.50000 H13O 2 0.594402 1.422769 0.104890 -41.00000 -1.50000 H13P 2 0.507263 1.399284 0.086099 -41.00000 -1.50000 AFIX 0 O103 4 0.632184 1.111590 0.142011 -41.00000 0.05140 0.04833 = 0.04985 0.00633 0.01788 -0.01138 P103 5 0.670078 1.201125 0.147491 -41.00000 0.06326 0.05883 = 0.06149 -0.01578 0.01771 -0.00834 MOLE 4 PART 0 N11 3 0.570392 0.890332 0.094212 11.00000 0.11870 0.06887 = 0.04041 -0.00372 0.01373 0.01821 O11 4 0.523510 0.859176 0.116394 11.00000 0.13403 0.05858 = 0.03202 0.00066 0.02097 0.02086 O12 4 0.606498 0.961759 0.098558 11.00000 0.13338 0.06930 = 0.03962 -0.00299 0.02588 0.01398 O13 4 0.577313 0.849176 0.069842 11.00000 0.16338 0.10775 = 0.03913 -0.02511 0.03023 0.00499 MOLE 5 N21 3 0.397132 1.100127 0.122108 11.00000 0.12331 0.05873 = 0.04973 -0.00209 0.01184 0.02990 O21 4 0.438754 1.039772 0.107934 11.00000 0.11951 0.05468 = 0.03914 0.00603 0.01719 0.02776 O22 4 0.423363 1.114598 0.149965 11.00000 0.10729 0.05912 = 0.03816 -0.00409 0.00652 0.01866 O23 4 0.338049 1.140044 0.110286 11.00000 0.14245 0.09155 = 0.06795 -0.00437 -0.01635 0.06174 MOLE 6 N31 3 0.655579 0.862270 0.180120 11.00000 0.11911 0.07324 = 0.03631 0.00041 0.01722 0.02915 O31 4 0.574304 0.857705 0.183428 11.00000 0.11961 0.06726 = 0.03904 0.01101 0.01533 0.01266 O32 4 0.705749 0.813722 0.193933 11.00000 0.13690 0.10019 = 0.05194 0.01993 0.01066 0.05897 O33 4 0.681812 0.921437 0.161196 11.00000 0.10338 0.06768 = 0.03809 0.00465 0.01573 0.01959 HKLF 4 Covalent radii and connectivity table for 2009src1086 in P4(1)2(1)2 C 0.770 H 0.320 N 0.700 O 0.660 P 1.100 SM 1.800 Sm1 - O3_a O2_a O1 O103_b O11 O21 O33 O31 O22 O12 O102_b N11 C1 - C2 P1 C2 - C4 C3 C1 C3 - C2 C4 - C2 C5 - C6 P1 C6 - C7 C5 C8 C7 - C6 C8 - C6 C9 - C10 P1 C10 - C12 C11 C9 C11 - C10 C12 - C10 O1 - P1 Sm1 P1 - O1 C9 C1 C5 C13_a - C14_a P2_a C14_a - C16_a C13_a C15_a C15_a - C14_a C16_a - C14_a C17_a - C18_a P2_a C18_a - C17_a C19_a C20_a C19_a - C18_a C20_a - C18_a C21_a - C22_a P2_a C22_a - C24_a C23_a C21_a C23_a - C22_a C24_a - C22_a O2_a - P2_a Sm1 P2_a - O2_a C13_a C21_a C17_a C113_b - C114_b P102_b C114_b - C116_b C115_b C113_b C115_b - C114_b C116_b - C114_b C117_b - C118_b P102_b C118_b - C120_b C117_b C119_b C119_b - C118_b C120_b - C118_b C121_b - C122_b P102_b C122_b - C124_b C123_b C121_b C123_b - C122_b C124_b - C122_b O102_b - P102_b Sm1 P102_b - O102_b C121_b C113_b C117_b C25_a - C26_a P3_a C26_a - C28_a C27_a C25_a C27_a - C26_a C28_a - C26_a C29_a - C30_a P3_a C30_a - C29_a C31_a C32_a C31_a - C30_a C32_a - C30_a C33_a - C34_a P3_a C34_a - C36_a C35_a C33_a C35_a - C34_a C36_a - C34_a O3_a - P3_a Sm1 P3_a - O3_a C29_a C25_a C33_a C125_b - C126_b P103_b C126_b - C128_b C127_b C125_b C127_b - C126_b C128_b - C126_b C129_b - C130_b P103_b C130_b - C132_b C131_b C129_b C131_b - C130_b C132_b - C130_b C133_b - C134_b P103_b C134_b - C136_b C135_b C133_b C135_b - C134_b C136_b - C134_b O103_b - P103_b Sm1 P103_b - O103_b C129_b C133_b C125_b N11 - O12 O13 O11 Sm1 O11 - N11 Sm1 O12 - N11 Sm1 O13 - N11 N21 - O23 O21 O22 Sm1 O21 - N21 Sm1 O22 - N21 Sm1 O23 - N21 N31 - O32 O31 O33 Sm1 O31 - N31 Sm1 O32 - N31 O33 - N31 Sm1 h k l Fo^2 Sigma Why rejected 0 3 0 18.16 3.78 observed but should be systematically absent 0 3 0 8.75 2.10 observed but should be systematically absent 0 0 10 75.62 7.04 observed but should be systematically absent 0 0 10 62.33 8.60 observed but should be systematically absent 0 0 10 74.60 8.25 observed but should be systematically absent 0 0 10 85.31 8.39 observed but should be systematically absent 98062 Reflections read, of which 426 rejected -17 =< h =< 18, -19 =< k =< 19, -56 =< l =< 56, Max. 2-theta = 54.97 6 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 7 16 5 12.02 11.37 4 111.74 5 12 10 44.23 5.95 9 42.97 9 15 24 14.70 8.48 2 57.29 -7 13 27 63.76 15.72 4 113.28 -3 13 33 37.39 17.86 3 153.50 -7 9 37 17.43 13.79 4 87.32 -7 8 39 79.27 11.36 5 76.85 4 6 45 152.94 12.55 5 68.94 8 Inconsistent equivalents 11524 Unique reflections, of which 0 suppressed R(int) = 0.0955 R(sigma) = 0.0805 Friedel opposites not merged Maximum memory for data reduction = 10668 / 122501 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 = 13219 / 1065804 wR2 = 0.1761 before cycle 1 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 0.0719 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0645 0.0200 SAME/SADI C14_a C16_a C26_a C28_a 0.0620 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1329 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1455 0.0400 SAME/SADI C9 C12 C21_a C24_a etc. 0.1700 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1205 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0527 0.0150 SIMU U22 C9 C10 -0.0507 0.0150 SIMU U33 C9 C10 -0.1988 0.0300 SIMU U33 C10 C11 -0.0504 0.0150 SIMU U11 C13_a C14_a -0.0513 0.0150 SIMU U33 C13_a C14_a 0.0551 0.0150 SIMU U11 C13_a P102_b 0.0505 0.0150 SIMU U33 C13_a P102_b 0.0458 0.0150 SIMU U11 P2_a P102_b -0.0452 0.0150 SIMU U11 C113_b C114_b -0.0994 0.0300 SIMU U33 C26_a C127_b -0.0939 0.0300 SIMU U33 C28_a C128_b -0.0940 0.0300 SIMU U33 C126_b C127_b -0.1030 0.0300 SIMU U33 C134_b C136_b Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.026 0.000 0.000 GooF = S = 1.038; Restrained GooF = 1.050 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18465 0.00030 -0.162 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61991 0.00811 -0.715 FVAR 3 4 0.34890 0.01062 0.202 FVAR 4 Mean shift/esd = 0.165 Maximum = -1.496 for U33 C11 Max. shift = 0.016 A for C35_a Max. dU =-0.015 for C35_a Least-squares cycle 2 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1773 before cycle 2 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 0.0733 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0658 0.0200 SAME/SADI C14_a C16_a C26_a C28_a 0.0639 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1318 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1456 0.0400 SAME/SADI C9 C12 C21_a C24_a etc. 0.1715 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1237 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0458 0.0150 SIMU U22 C9 C10 -0.0498 0.0150 SIMU U33 C9 C10 -0.1664 0.0300 SIMU U33 C10 C11 0.0516 0.0150 SIMU U11 C13_a P102_b 0.0489 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.022 0.000 0.000 GooF = S = 1.045; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 -0.087 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61860 0.00806 -0.162 FVAR 3 4 0.35000 0.01028 0.108 FVAR 4 Mean shift/esd = 0.065 Maximum = 0.614 for U11 C133_b Max. shift = 0.009 A for C115_b Max. dU =-0.003 for C11 Least-squares cycle 3 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1776 before cycle 3 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 0.0738 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0668 0.0200 SAME/SADI C14_a C16_a C26_a C28_a 0.0642 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1332 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1444 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1713 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1247 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0498 0.0150 SIMU U33 C9 C10 -0.1563 0.0300 SIMU U33 C10 C11 0.0510 0.0150 SIMU U11 C13_a P102_b 0.0492 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.021 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18462 0.00030 -0.006 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61864 0.00809 0.004 FVAR 3 4 0.34989 0.01031 -0.011 FVAR 4 Mean shift/esd = 0.032 Maximum = -0.279 for z C11 Max. shift = 0.008 A for C135_b Max. dU = 0.002 for C123_b Least-squares cycle 4 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 4 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 0.0738 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0671 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0640 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1336 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1435 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1705 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1256 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0500 0.0150 SIMU U33 C9 C10 -0.1543 0.0300 SIMU U33 C10 C11 0.0516 0.0150 SIMU U11 C13_a P102_b 0.0496 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.021 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.006 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61872 0.00811 0.010 FVAR 3 4 0.34937 0.01034 -0.050 FVAR 4 Mean shift/esd = 0.017 Maximum = -0.149 for U23 C28_a Max. shift = 0.005 A for C123_b Max. dU = 0.001 for C28_a Least-squares cycle 5 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 5 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 0.0738 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0680 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0638 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1343 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1434 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1698 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1251 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0500 0.0150 SIMU U33 C9 C10 -0.1526 0.0300 SIMU U33 C10 C11 0.0516 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.001 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61874 0.00812 0.003 FVAR 3 4 0.34885 0.01035 -0.050 FVAR 4 Mean shift/esd = 0.011 Maximum = -0.122 for U23 C28_a Max. shift = 0.003 A for C123_b Max. dU = 0.001 for C28_a Least-squares cycle 6 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 6 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 0.0738 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0680 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0637 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1348 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1435 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1694 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1250 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1520 0.0300 SIMU U33 C10 C11 0.0515 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.000 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.001 FVAR 3 4 0.34841 0.01036 -0.043 FVAR 4 Mean shift/esd = 0.007 Maximum = 0.087 for U33 C28_a Max. shift = 0.002 A for C128_b Max. dU = 0.001 for C28_a Least-squares cycle 7 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 7 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint 0.0739 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0682 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0637 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1351 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1436 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1692 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1249 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1517 0.0300 SIMU U33 C10 C11 0.0515 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.001 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34807 0.01036 -0.032 FVAR 4 Mean shift/esd = 0.005 Maximum = 0.066 for U33 C28_a Max. shift = 0.002 A for C128_b Max. dU = 0.001 for C28_a Least-squares cycle 8 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 8 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint 0.0739 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0682 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1352 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1437 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1690 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1248 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1516 0.0300 SIMU U33 C10 C11 0.0515 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.000 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34779 0.01036 -0.027 FVAR 4 Mean shift/esd = 0.003 Maximum = 0.050 for U33 C28_a Max. shift = 0.001 A for C128_b Max. dU = 0.000 for C28_a Least-squares cycle 9 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 9 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint 0.0740 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0682 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1353 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1437 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1688 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1247 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1515 0.0300 SIMU U33 C10 C11 0.0515 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.001 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34757 0.01037 -0.021 FVAR 4 Mean shift/esd = 0.002 Maximum = 0.038 for U33 C28_a Max. shift = 0.001 A for C128_b Max. dU = 0.000 for C28_a Least-squares cycle 10 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 10 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint 0.0740 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0682 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1354 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1438 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1687 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1247 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1515 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.002 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34740 0.01037 -0.016 FVAR 4 Mean shift/esd = 0.002 Maximum = 0.028 for U33 C28_a Max. shift = 0.001 A for C128_b Max. dU = 0.000 for C28_a Least-squares cycle 11 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 11 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint 0.0740 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0683 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1354 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1438 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1687 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1247 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.001 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34727 0.01037 -0.013 FVAR 4 Mean shift/esd = 0.001 Maximum = 0.021 for U33 C28_a Max. shift = 0.001 A for C128_b Max. dU = 0.000 for C28_a Least-squares cycle 12 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 12 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint 0.0740 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0683 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1355 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1438 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1687 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1247 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 -0.002 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34716 0.01037 -0.010 FVAR 4 Mean shift/esd = 0.001 Maximum = 0.016 for U33 C28_a Max. shift = 0.000 A for C128_b Max. dU = 0.000 for C28_a Least-squares cycle 13 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 13 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint 0.0740 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0683 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1355 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1438 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1686 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1247 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 -0.001 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34708 0.01037 -0.008 FVAR 4 Mean shift/esd = 0.001 Maximum = 0.012 for U33 C28_a Max. shift = 0.000 A for C128_b Max. dU = 0.000 for C28_a Least-squares cycle 14 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 14 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint 0.0740 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0683 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1355 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1438 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1686 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1247 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.001 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34702 0.01037 -0.006 FVAR 4 Mean shift/esd = 0.001 Maximum = 0.009 for U33 C28_a Max. shift = 0.000 A for C128_b Max. dU = 0.000 for C28_a Least-squares cycle 15 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 15 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint 0.0741 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0683 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1355 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1439 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1686 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1248 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.000 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34697 0.01037 -0.005 FVAR 4 Mean shift/esd = 0.000 Maximum = 0.007 for U33 C28_a Max. shift = 0.000 A for C128_b Max. dU = 0.000 for C28_a Least-squares cycle 16 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 16 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint 0.0741 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0683 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1356 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1439 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1686 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1248 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.000 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34693 0.01037 -0.004 FVAR 4 Mean shift/esd = 0.000 Maximum = 0.005 for U33 C28_a Max. shift = 0.000 A for C128_b Max. dU = 0.000 for C28_a Least-squares cycle 17 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 17 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 17 Observed Target Error Sigma Restraint 0.0741 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0684 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1356 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1439 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1686 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1248 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.000 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34690 0.01037 -0.003 FVAR 4 Mean shift/esd = 0.000 Maximum = 0.004 for U33 C28_a Max. shift = 0.000 A for C14_a Max. dU = 0.000 for C28_a Least-squares cycle 18 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 18 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 18 Observed Target Error Sigma Restraint 0.0741 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0684 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1356 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1439 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1686 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1248 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.001 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34688 0.01037 -0.002 FVAR 4 Mean shift/esd = 0.000 Maximum = 0.003 for U33 C28_a Max. shift = 0.000 A for C14_a Max. dU = 0.000 for C28_a Least-squares cycle 19 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 19 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 19 Observed Target Error Sigma Restraint 0.0741 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0684 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1356 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1439 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1685 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1248 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.000 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34686 0.01037 -0.002 FVAR 4 Mean shift/esd = 0.000 Maximum = 0.002 for z C14_a Max. shift = 0.000 A for C14_a Max. dU = 0.000 for C28_a Least-squares cycle 20 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 20 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 20 Observed Target Error Sigma Restraint 0.0741 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0684 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1356 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1439 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1685 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1248 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 20 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.000 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34685 0.01037 -0.001 FVAR 4 Mean shift/esd = 0.000 Maximum = 0.002 for z C14_a Max. shift = 0.000 A for C14_a Max. dU = 0.000 for C28_a Least-squares cycle 21 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 21 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 21 Observed Target Error Sigma Restraint 0.0741 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0684 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1356 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1439 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1685 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1249 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 21 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.000 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34683 0.01037 -0.001 FVAR 4 Mean shift/esd = 0.000 Maximum = 0.002 for z C14_a Max. shift = 0.000 A for C14_a Max. dU = 0.000 for C28_a Least-squares cycle 22 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 22 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 22 Observed Target Error Sigma Restraint 0.0741 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0684 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1356 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1439 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1685 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1249 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 22 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.000 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34683 0.01037 -0.001 FVAR 4 Mean shift/esd = 0.000 Maximum = 0.002 for z C14_a Max. shift = 0.000 A for C14_a Max. dU = 0.000 for C28_a Least-squares cycle 23 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 23 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 23 Observed Target Error Sigma Restraint 0.0741 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0684 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1356 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1439 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1685 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1249 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 23 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 -0.001 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34682 0.01037 -0.001 FVAR 4 Mean shift/esd = 0.000 Maximum = 0.001 for z C14_a Max. shift = 0.000 A for C14_a Max. dU = 0.000 for C28_a Least-squares cycle 24 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 24 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 24 Observed Target Error Sigma Restraint 0.0741 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0684 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1356 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1439 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1685 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1249 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 24 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.001 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34682 0.01037 0.000 FVAR 4 Mean shift/esd = 0.000 Maximum = 0.001 for z C14_a Max. shift = 0.000 A for C14_a Max. dU = 0.000 for C28_a Least-squares cycle 25 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 25 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 25 Observed Target Error Sigma Restraint 0.0741 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0684 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1356 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1439 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1685 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1249 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 25 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 -0.001 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34681 0.01037 0.000 FVAR 4 Mean shift/esd = 0.000 Maximum = 0.001 for z C14_a Max. shift = 0.000 A for C14_a Max. dU = 0.000 for C28_a Least-squares cycle 26 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 26 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 26 Observed Target Error Sigma Restraint 0.0741 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0684 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1356 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1439 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1685 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1249 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 26 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.000 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34681 0.01037 0.000 FVAR 4 Mean shift/esd = 0.000 Maximum = -0.001 for y Sm1 Max. shift = 0.000 A for C14_a Max. dU = 0.000 for C28_a Least-squares cycle 27 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 27 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 27 Observed Target Error Sigma Restraint 0.0741 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0684 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1356 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1439 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1685 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1249 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 27 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.000 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34681 0.01037 0.000 FVAR 4 Mean shift/esd = 0.000 Maximum = -0.001 for y Sm1 Max. shift = 0.000 A for C14_a Max. dU = 0.000 for C28_a Least-squares cycle 28 Maximum vector length = 511 Memory required = 13219 / 1065804 wR2 = 0.1777 before cycle 28 for 11524 data and 745 / 745 parameters Disagreeable restraints before cycle 28 Observed Target Error Sigma Restraint 0.0741 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0684 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1356 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1439 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1685 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1249 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 28 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18463 0.00030 0.000 OSF 2 0.89506 9.99999 0.000 FVAR 2 3 0.61875 0.00813 0.000 FVAR 3 4 0.34680 0.01037 0.000 FVAR 4 Mean shift/esd = 0.000 Maximum = -0.001 for y Sm1 Max. shift = 0.000 A for C14_a Max. dU = 0.000 for C28_a Largest correlation matrix elements 0.894 U33 C122_b / U33 C21_a 0.810 U33 C121_b / U33 C22_a 0.789 U13 C121_b / U13 C21_a -0.894 z P103_b / z P3_a -0.804 z O102_b / z O2_a 0.784 U13 C122_b / U13 C121_b 0.880 U33 C122_b / U33 C22_a 0.803 y P102_b / U12 P2_a 0.779 U11 C121_b / U11 C21_a 0.876 U33 C22_a / U33 C21_a 0.803 U13 C122_b / U13 C21_a 0.778 U11 C122_b / U11 C21_a 0.874 U33 C122_b / U33 C121_b 0.802 U11 P103_b / x P3_a 0.774 U13 C122_b / U13 C22_a 0.873 U33 C121_b / U33 C21_a 0.799 z C123_b / z C122_b 0.771 U13 C22_a / U13 C21_a -0.862 y P103_b / y P3_a 0.795 U23 C122_b / U23 C21_a 0.767 U11 C122_b / U11 C121_b 0.815 U13 P103_b / z P3_a 0.794 z P102_b / U13 P2_a 0.765 U12 P103_b / y P3_a Idealized hydrogen atom generation before cycle 29 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1A 0.4017 0.9584 0.2323 23 0.990 0.000 C1 C2 P1 H1B 0.4739 0.8831 0.2307 23 0.990 0.000 C1 C2 P1 H2 0.4407 0.9599 0.2897 13 1.000 0.000 C2 C4 C3 C1 H3A 0.4704 0.8093 0.3051 33 0.980 0.000 C3 C2 H3A H3B 0.5520 0.8574 0.2892 33 0.980 0.000 C3 C2 H3A H3C 0.4943 0.7890 0.2700 33 0.980 0.000 C3 C2 H3A H4A 0.3325 0.8274 0.2636 33 0.980 0.000 C4 C2 H4A H4B 0.3017 0.9264 0.2693 33 0.980 0.000 C4 C2 H4A H4C 0.3240 0.8644 0.2979 33 0.980 0.000 C4 C2 H4A H5A 0.5266 1.0991 0.2805 23 0.990 0.000 C5 C6 P1 H5B 0.5476 1.1618 0.2521 23 0.990 0.000 C5 C6 P1 H6 0.3787 1.0911 0.2641 13 1.000 0.000 C6 C7 C5 C8 H7A 0.4295 1.2180 0.2197 33 0.980 0.000 C7 C6 H7A H7B 0.3293 1.1989 0.2284 33 0.980 0.000 C7 C6 H7A H7C 0.3876 1.1238 0.2128 33 0.980 0.000 C7 C6 H7A H8A 0.4478 1.2575 0.2806 33 0.980 0.000 C8 C6 H8A H8B 0.4030 1.1870 0.3029 33 0.980 0.000 C8 C6 H8A H8C 0.3443 1.2406 0.2789 33 0.980 0.000 C8 C6 H8A H9A 0.6402 0.9790 0.2728 23 0.990 0.000 C9 C10 P1 H9B 0.6388 0.9076 0.2460 23 0.990 0.000 C9 C10 P1 H10 0.7228 1.0064 0.2140 13 1.000 0.000 C10 C12 C11 C9 H11A 0.8502 0.9690 0.2371 33 0.980 0.000 C11 C10 H11A H11B 0.7827 0.8958 0.2488 33 0.980 0.000 C11 C10 H11A H11C 0.8085 0.9757 0.2708 33 0.980 0.000 C11 C10 H11A H12A 0.7543 1.1001 0.2678 33 0.980 0.000 C12 C10 H12A H12B 0.6794 1.1301 0.2442 33 0.980 0.000 C12 C10 H12A H12C 0.7796 1.1263 0.2333 33 0.980 0.000 C12 C10 H12A H13A 0.2028 0.8322 0.1679 23 0.990 0.000 C13_a C14_a P2_a H13B 0.2592 0.8354 0.1984 23 0.990 0.000 C13_a C14_a P2_a H14 0.1623 0.9569 0.1701 13 1.000 0.000 C14_a C16_a C13_a C15_a H15A 0.1520 0.9297 0.2327 33 0.980 0.000 C15_a C14_a H15A_a H15B 0.0883 0.8913 0.2067 33 0.980 0.000 C15_a C14_a H15A_a H15C 0.0924 0.9948 0.2128 33 0.980 0.000 C15_a C14_a H15A_a H16A 0.2778 1.0364 0.1696 33 0.980 0.000 C16_a C14_a H16A_a H16B 0.2827 1.0350 0.2063 33 0.980 0.000 C16_a C14_a H16A_a H16C 0.2002 1.0786 0.1895 33 0.980 0.000 C16_a C14_a H16A_a H17A 0.2912 0.9386 0.1151 23 0.990 0.000 C17_a C18_a P2_a H17B 0.3709 0.8785 0.1047 23 0.990 0.000 C17_a C18_a P2_a H18 0.2351 0.7772 0.1154 13 1.000 0.000 C18_a C17_a C19_a C20_a H19A 0.1432 0.8930 0.1051 33 0.980 0.000 C19_a C18_a H19A_a H19B 0.1346 0.8172 0.0798 33 0.980 0.000 C19_a C18_a H19A_a H19C 0.1878 0.9050 0.0720 33 0.980 0.000 C19_a C18_a H19A_a H20A 0.2981 0.7072 0.0805 33 0.980 0.000 C20_a C18_a H20A_a H20B 0.3626 0.7882 0.0744 33 0.980 0.000 C20_a C18_a H20A_a H20C 0.2727 0.7802 0.0556 33 0.980 0.000 C20_a C18_a H20A_a H21A 0.3447 0.7111 0.1496 23 0.990 0.000 C21_a C22_a P2_a H21B 0.4388 0.7507 0.1420 23 0.990 0.000 C21_a C22_a P2_a H22 0.4416 0.7669 0.2002 13 1.000 0.000 C22_a C24_a C23_a C21_a H23A 0.3385 0.6181 0.1927 33 0.980 0.000 C23_a C22_a H23A_a H23B 0.3056 0.7108 0.2056 33 0.980 0.000 C23_a C22_a H23A_a H23C 0.3763 0.6550 0.2245 33 0.980 0.000 C23_a C22_a H23A_a H24A 0.5535 0.6956 0.1901 33 0.980 0.000 C24_a C22_a H24A_a H24B 0.5032 0.6244 0.1696 33 0.980 0.000 C24_a C22_a H24A_a H24C 0.4964 0.6207 0.2063 33 0.980 0.000 C24_a C22_a H24A_a H11D 0.1794 0.8319 0.1837 23 0.990 0.000 C113_b C114_b P102_b H11E 0.2519 0.8679 0.2069 23 0.990 0.000 C113_b C114_b P102_b H114 0.1144 0.9588 0.1915 13 1.000 0.000 C114_b C116_b C115_b C113_b H11F 0.1836 1.0836 0.2114 33 0.980 0.000 C115_b C114_b H11F_b H11G 0.2775 1.0380 0.2075 33 0.980 0.000 C115_b C114_b H11F_b H11H 0.2084 0.9998 0.2318 33 0.980 0.000 C115_b C114_b H11F_b H11I 0.1932 1.0762 0.1608 33 0.980 0.000 C116_b C114_b H11I_b H11J 0.1338 1.0022 0.1450 33 0.980 0.000 C116_b C114_b H11I_b H11K 0.2380 0.9905 0.1465 33 0.980 0.000 C116_b C114_b H11I_b H11L 0.2494 0.9763 0.1278 23 0.990 0.000 C117_b C118_b P102_b H11M 0.2981 0.9067 0.1064 23 0.990 0.000 C117_b C118_b P102_b H118 0.1437 0.8428 0.1311 13 1.000 0.000 C118_b C120_b C117_b C119_b H11N 0.0693 0.9635 0.1224 33 0.980 0.000 C119_b C118_b H11N_b H11O 0.0678 0.9263 0.0880 33 0.980 0.000 C119_b C118_b H11N_b H11P 0.1378 0.9996 0.0976 33 0.980 0.000 C119_b C118_b H11N_b H12D 0.1294 0.7872 0.0820 33 0.980 0.000 C120_b C118_b H12D_b H12E 0.2282 0.7721 0.0932 33 0.980 0.000 C120_b C118_b H12D_b H12F 0.2061 0.8497 0.0696 33 0.980 0.000 C120_b C118_b H12D_b H12G 0.2722 0.7203 0.1467 23 0.990 0.000 C121_b C122_b P102_b H12H 0.3480 0.7547 0.1244 23 0.990 0.000 C121_b C122_b P102_b H122 0.4568 0.7255 0.1602 13 1.000 0.000 C122_b C124_b C123_b C121_b H12I 0.3241 0.6940 0.2035 33 0.980 0.000 C123_b C122_b H12I_b H12J 0.3699 0.7875 0.1988 33 0.980 0.000 C123_b C122_b H12I_b H12K 0.4267 0.7055 0.2103 33 0.980 0.000 C123_b C122_b H12I_b H12L 0.4572 0.5869 0.1678 33 0.980 0.000 C124_b C122_b H12L_b H12M 0.3917 0.5956 0.1393 33 0.980 0.000 C124_b C122_b H12L_b H12N 0.3535 0.5819 0.1732 33 0.980 0.000 C124_b C122_b H12L_b H25A 0.5292 1.2534 0.1715 23 0.990 0.000 C25_a C26_a P3_a H25B 0.5941 1.2081 0.1950 23 0.990 0.000 C25_a C26_a P3_a H26 0.6225 1.3834 0.1737 13 1.000 0.000 C26_a C28_a C27_a C25_a H27A 0.7256 1.3954 0.2099 33 0.980 0.000 C27_a C26_a H27A_a H27B 0.7372 1.2929 0.2031 33 0.980 0.000 C27_a C26_a H27A_a H27C 0.6801 1.3247 0.2319 33 0.980 0.000 C27_a C26_a H27A_a H28A 0.4893 1.3415 0.2063 33 0.980 0.000 C28_a C26_a H28A_a H28B 0.5400 1.4320 0.2119 33 0.980 0.000 C28_a C26_a H28A_a H28C 0.5602 1.3490 0.2333 33 0.980 0.000 C28_a C26_a H28A_a H29A 0.7868 1.2233 0.1605 23 0.990 0.000 C29_a C30_a P3_a H29B 0.7499 1.1416 0.1791 23 0.990 0.000 C29_a C30_a P3_a H30 0.7734 1.0566 0.1341 13 1.000 0.000 C30_a C29_a C31_a C32_a H31A 0.8113 1.1245 0.0934 33 0.980 0.000 C31_a C30_a H31A_a H31B 0.9076 1.1134 0.1075 33 0.980 0.000 C31_a C30_a H31A_a H31C 0.8560 1.2041 0.1116 33 0.980 0.000 C31_a C30_a H31A_a H32A 0.8569 1.0209 0.1719 33 0.980 0.000 C32_a C30_a H32A_a H32B 0.8995 1.1164 0.1751 33 0.980 0.000 C32_a C30_a H32A_a H32C 0.9308 1.0519 0.1481 33 0.980 0.000 C32_a C30_a H32A_a H33A 0.6686 1.3239 0.1200 23 0.990 0.000 C33_a C34_a P3_a H33B 0.7082 1.2434 0.1011 23 0.990 0.000 C33_a C34_a P3_a H34 0.5267 1.2969 0.1014 13 1.000 0.000 C34_a C36_a C35_a C33_a H35A 0.5246 1.1698 0.0650 33 0.980 0.000 C35_a C34_a H35A_a H35B 0.5102 1.1550 0.1011 33 0.980 0.000 C35_a C34_a H35A_a H35C 0.6044 1.1375 0.0861 33 0.980 0.000 C35_a C34_a H35A_a H36A 0.6350 1.2675 0.0499 33 0.980 0.000 C36_a C34_a H36A_a H36B 0.6122 1.3630 0.0628 33 0.980 0.000 C36_a C34_a H36A_a H36C 0.5360 1.3023 0.0492 33 0.980 0.000 C36_a C34_a H36A_a H12O 0.5457 1.2399 0.1754 23 0.990 0.000 C125_b C126_b P103_b H12P 0.6280 1.2307 0.1979 23 0.990 0.000 C125_b C126_b P103_b H126 0.6052 1.3771 0.1578 13 1.000 0.000 C126_b C128_b C127_b C125_b H12Q 0.7220 1.4382 0.1753 33 0.980 0.000 C127_b C126_b H12Q_b H12R 0.7498 1.3389 0.1821 33 0.980 0.000 C127_b C126_b H12Q_b H12S 0.7110 1.3985 0.2091 33 0.980 0.000 C127_b C126_b H12Q_b H12T 0.5676 1.3855 0.2206 33 0.980 0.000 C128_b C126_b H12T_b H12U 0.4956 1.3841 0.1938 33 0.980 0.000 C128_b C126_b H12T_b H12V 0.5625 1.4646 0.1964 33 0.980 0.000 C128_b C126_b H12T_b H12W 0.8078 1.2559 0.1556 23 0.990 0.000 C129_b C130_b P103_b H12$ 0.7841 1.1843 0.1810 23 0.990 0.000 C129_b C130_b P103_b H130 0.8191 1.0829 0.1561 13 1.000 0.000 C130_b C132_b C131_b C129_b H13C 0.7760 1.0419 0.1182 33 0.980 0.000 C131_b C130_b H13C_b H13D 0.8737 1.0600 0.1063 33 0.980 0.000 C131_b C130_b H13C_b H13E 0.7975 1.1294 0.0993 33 0.980 0.000 C131_b C130_b H13C_b H13F 0.9634 1.0858 0.1452 33 0.980 0.000 C132_b C130_b H13F_b H13G 0.9248 1.1138 0.1780 33 0.980 0.000 C132_b C130_b H13F_b H13H 0.9562 1.1873 0.1542 33 0.980 0.000 C132_b C130_b H13F_b H13I 0.6964 1.3235 0.1172 23 0.990 0.000 C133_b C134_b P103_b H13J 0.6899 1.2380 0.0962 23 0.990 0.000 C133_b C134_b P103_b H134 0.5247 1.2914 0.1223 13 1.000 0.000 C134_b C136_b C135_b C133_b H13K 0.4820 1.2149 0.0827 33 0.980 0.000 C135_b C134_b H13K_b H13L 0.5813 1.1813 0.0819 33 0.980 0.000 C135_b C134_b H13K_b H13M 0.5513 1.2607 0.0602 33 0.980 0.000 C135_b C134_b H13K_b H13N 0.6010 1.3792 0.0716 33 0.980 0.000 C136_b C134_b H13N_b H13O 0.5939 1.4226 0.1050 33 0.980 0.000 C136_b C134_b H13N_b H13P 0.5068 1.3993 0.0862 33 0.980 0.000 C136_b C134_b H13N_b 2009src1086 in P4(1)2(1)2 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Sm1 0.53464 0.98913 0.15117 1.00000 0.10820 0.04562 0.03141 0.00220 0.01915 0.01464 0.06174 0.00097 0.00004 0.00003 0.00001 0.00000 0.00051 0.00028 0.00020 0.00020 0.00025 0.00029 0.00019 C1 0.45621 0.93665 0.24200 1.00000 0.09699 0.09652 0.03572 0.00165 0.01973 0.00778 0.07641 0.01690 0.00072 0.00071 0.00019 0.00000 0.00803 0.00777 0.00450 0.00482 0.00511 0.00661 0.00312 H1A 0.40171 0.95840 0.23226 1.00000 0.09169 0.00000 0.00000 H1B 0.47388 0.88313 0.23070 1.00000 0.09169 0.00000 0.00000 C2 0.43284 0.90858 0.27564 1.00000 0.08610 0.08443 0.04814 0.01200 0.02048 0.00292 0.07289 0.01979 0.00073 0.00078 0.00021 0.00000 0.00754 0.00744 0.00507 0.00502 0.00522 0.00618 0.00304 H2 0.44068 0.95988 0.28970 1.00000 0.08747 0.00000 0.00000 C3 0.49272 0.83449 0.28590 1.00000 0.09103 0.11346 0.06476 0.02692 0.01356 0.01554 0.08975 0.02459 0.00087 0.00084 0.00026 0.00000 0.00950 0.00991 0.00695 0.00685 0.00704 0.00854 0.00401 H3A 0.47041 0.80926 0.30509 1.00000 0.13462 0.00000 0.00000 H3B 0.55202 0.85737 0.28924 1.00000 0.13462 0.00000 0.00000 H3C 0.49435 0.78904 0.26997 1.00000 0.13462 0.00000 0.00000 C4 0.33983 0.87917 0.27671 1.00000 0.10216 0.09575 0.06476 0.02222 0.02420 -0.00553 0.08756 0.02161 0.00080 0.00092 0.00025 0.00000 0.01035 0.01028 0.00683 0.00663 0.00713 0.00768 0.00387 H4A 0.33249 0.82737 0.26362 1.00000 0.13133 0.00000 0.00000 H4B 0.30171 0.92640 0.26930 1.00000 0.13133 0.00000 0.00000 H4C 0.32403 0.86436 0.29793 1.00000 0.13133 0.00000 0.00000 C5 0.51058 1.11207 0.25887 1.00000 0.09257 0.07429 0.03596 -0.01221 0.01526 0.00579 0.06761 0.01745 0.00071 0.00065 0.00020 0.00000 0.00786 0.00669 0.00448 0.00439 0.00531 0.00624 0.00296 H5A 0.52661 1.09906 0.28046 1.00000 0.08113 0.00000 0.00000 H5B 0.54761 1.16178 0.25210 1.00000 0.08113 0.00000 0.00000 C6 0.41632 1.14235 0.25853 1.00000 0.08628 0.07891 0.04619 -0.00389 0.01862 0.00584 0.07046 0.02049 0.00075 0.00076 0.00021 0.00000 0.00745 0.00727 0.00502 0.00514 0.00535 0.00594 0.00300 H6 0.37870 1.09108 0.26415 1.00000 0.08455 0.00000 0.00000 C7 0.38822 1.17347 0.22712 1.00000 0.09301 0.10231 0.06562 0.00778 0.00939 0.01300 0.08698 0.02355 0.00088 0.00090 0.00023 0.00000 0.00994 0.01002 0.00701 0.00707 0.00678 0.00785 0.00393 H7A 0.42948 1.21798 0.21970 1.00000 0.13047 0.00000 0.00000 H7B 0.32930 1.19889 0.22840 1.00000 0.13047 0.00000 0.00000 H7C 0.38762 1.12375 0.21283 1.00000 0.13047 0.00000 0.00000 C8 0.40154 1.21306 0.28235 1.00000 0.06887 0.08870 0.07263 -0.02408 0.01485 0.01387 0.07673 0.02017 0.00080 0.00081 0.00025 0.00000 0.00781 0.00914 0.00732 0.00674 0.00622 0.00685 0.00361 H8A 0.44776 1.25747 0.28063 1.00000 0.11510 0.00000 0.00000 H8B 0.40301 1.18699 0.30294 1.00000 0.11510 0.00000 0.00000 H8C 0.34428 1.24056 0.27891 1.00000 0.11510 0.00000 0.00000 C9 0.63920 0.97140 0.25024 1.00000 0.08562 0.10919 0.04713 0.01463 0.02178 0.00508 0.08065 0.02106 0.00064 0.00084 0.00022 0.00000 0.00759 0.00948 0.00559 0.00631 0.00526 0.00758 0.00356 H9A 0.64023 0.97896 0.27285 1.00000 0.09678 0.00000 0.00000 H9B 0.63878 0.90761 0.24598 1.00000 0.09678 0.00000 0.00000 C10 0.72354 1.01028 0.23698 1.00000 0.09346 0.15149 0.09723 0.00484 0.00226 0.01340 0.11406 0.02801 0.00085 0.00112 0.00035 0.00000 0.00856 0.01143 0.00840 0.00892 0.00723 0.00921 0.00438 H10 0.72277 1.00637 0.21403 1.00000 0.13687 0.00000 0.00000 C11 0.79749 0.95828 0.24948 1.00000 0.07928 0.21408 0.24862 0.04656 0.03743 0.02756 0.18066 0.03945 0.00098 0.00139 0.00051 0.00000 0.01071 0.01962 0.01945 0.01761 0.01278 0.01342 0.00814 H11A 0.85017 0.96902 0.23713 1.00000 0.27098 0.00000 0.00000 H11B 0.78269 0.89577 0.24875 1.00000 0.27098 0.00000 0.00000 H11C 0.80852 0.97567 0.27083 1.00000 0.27098 0.00000 0.00000 C12 0.73511 1.09846 0.24628 1.00000 0.08984 0.21044 0.13456 -0.06099 0.00835 -0.03066 0.14495 0.02684 0.00106 0.00118 0.00041 0.00000 0.01135 0.01896 0.01336 0.01353 0.01037 0.01252 0.00696 H12A 0.75432 1.10005 0.26778 1.00000 0.21742 0.00000 0.00000 H12B 0.67945 1.13006 0.24423 1.00000 0.21742 0.00000 0.00000 H12C 0.77957 1.12633 0.23326 1.00000 0.21742 0.00000 0.00000 O1 0.54611 1.04138 0.20209 1.00000 0.08182 0.05921 0.02957 0.00169 0.01456 0.01023 0.05687 0.01056 0.00041 0.00039 0.00011 0.00000 0.00434 0.00376 0.00259 0.00255 0.00272 0.00359 0.00168 P1 0.53951 1.01757 0.23582 1.00000 0.08034 0.07913 0.03348 0.00096 0.01487 0.00941 0.06432 0.00489 0.00019 0.00020 0.00005 0.00000 0.00198 0.00189 0.00101 0.00115 0.00114 0.00162 0.00072 C13_a 0.24670 0.86769 0.17913 0.61875 0.08493 0.08223 0.11010 -0.03275 0.01875 -0.00801 0.09242 0.04054 0.00124 0.00132 0.00054 0.00813 0.01019 0.00934 0.01000 0.00890 0.00875 0.00881 0.00480 H13A_a 0.20282 0.83215 0.16789 0.61875 0.11091 0.00813 0.00000 H13B_a 0.25924 0.83539 0.19839 0.61875 0.11091 0.00813 0.00000 C14_a 0.19931 0.94858 0.18886 0.61875 0.12578 0.10568 0.15118 -0.03523 0.01639 0.00723 0.12755 0.05237 0.00170 0.00148 0.00069 0.00813 0.01165 0.01065 0.01092 0.01002 0.00978 0.00983 0.00536 H14_a 0.16227 0.95687 0.17010 0.61875 0.15306 0.00813 0.00000 C15_a 0.12660 0.94036 0.21233 0.61875 0.14711 0.13186 0.16733 -0.06187 0.02053 -0.00084 0.14877 0.04908 0.00172 0.00183 0.00064 0.00813 0.01886 0.01750 0.01881 0.01645 0.01644 0.01642 0.00920 H15A_a 0.15203 0.92971 0.23269 0.61875 0.22315 0.00813 0.00000 H15B_a 0.08826 0.89129 0.20675 0.61875 0.22315 0.00813 0.00000 H15C_a 0.09238 0.99475 0.21277 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0.00000 H21B_a 0.43881 0.75074 0.14201 0.61875 0.20707 0.00813 0.00000 C22_a 0.42606 0.71460 0.18746 0.61875 0.12833 0.11886 0.28282 -0.01967 0.07292 -0.03895 0.17667 0.05662 0.00168 0.00182 0.00073 0.00813 0.01581 0.01450 0.02305 0.01594 0.01672 0.01340 0.00924 H22_a 0.44161 0.76687 0.20024 0.61875 0.21201 0.00813 0.00000 C23_a 0.35595 0.67111 0.20392 0.61875 0.12416 0.10995 0.28662 -0.02212 0.08489 -0.06206 0.17358 0.05559 0.00177 0.00196 0.00073 0.00813 0.01900 0.01859 0.02661 0.01996 0.01962 0.01570 0.01075 H23A_a 0.33849 0.61810 0.19274 0.61875 0.26037 0.00813 0.00000 H23B_a 0.30560 0.71076 0.20562 0.61875 0.26037 0.00813 0.00000 H23C_a 0.37630 0.65502 0.22454 0.61875 0.26037 0.00813 0.00000 C24_a 0.50049 0.65961 0.18845 0.61875 0.15518 0.16703 0.32765 0.00046 0.00969 -0.01255 0.21662 0.06739 0.00184 0.00228 0.00087 0.00813 0.02590 0.02562 0.03193 0.02554 0.02769 0.02344 0.01376 H24A_a 0.55355 0.69559 0.19010 0.61875 0.32493 0.00813 0.00000 H24B_a 0.50317 0.62440 0.16962 0.61875 0.32493 0.00813 0.00000 H24C_a 0.49644 0.62067 0.20633 0.61875 0.32493 0.00813 0.00000 O2_a 0.41047 0.92866 0.16530 0.61875 0.06413 0.04288 0.04485 -0.00620 0.02521 -0.02949 0.05062 0.02291 0.00102 0.00104 0.00039 0.00813 0.00797 0.00634 0.00507 0.00462 0.00565 0.00513 0.00313 P2_a 0.34457 0.86044 0.15696 0.61875 0.07450 0.06839 0.05874 -0.01299 -0.00067 -0.00958 0.06721 0.01511 0.00057 0.00060 0.00019 0.00813 0.00580 0.00344 0.00302 0.00253 0.00415 0.00453 0.00207 C113_b 0.22466 0.87772 0.18656 0.38125 0.10507 0.08798 0.13021 -0.04488 0.02571 0.01377 0.10775 0.06815 0.00208 0.00191 0.00071 0.00813 0.01267 0.01155 0.01215 0.01125 0.01103 0.01100 0.00612 H11D_b 0.17938 0.83190 0.18371 0.38125 0.12931 0.00813 0.00000 H11E_b 0.25186 0.86790 0.20695 0.38125 0.12931 0.00813 0.00000 C114_b 0.17813 0.96831 0.18715 0.38125 0.13623 0.11157 0.15667 -0.03589 0.01655 0.00855 0.13482 0.06717 0.00230 0.00212 0.00082 0.00813 0.01332 0.01237 0.01258 0.01179 0.01162 0.01141 0.00639 H114_b 0.11443 0.95880 0.19149 0.38125 0.16179 0.00813 0.00000 C115_b 0.21515 1.02761 0.21160 0.38125 0.15495 0.12160 0.16857 -0.01859 0.01923 -0.00006 0.14838 0.06650 0.00352 0.00269 0.00093 0.00813 0.01933 0.01818 0.01987 0.01879 0.01860 0.01777 0.00995 H11F_b 0.18362 1.08362 0.21141 0.38125 0.22256 0.00813 0.00000 H11G_b 0.27751 1.03801 0.20753 0.38125 0.22256 0.00813 0.00000 H11H_b 0.20842 0.99981 0.23178 0.38125 0.22256 0.00813 0.00000 C116_b 0.18648 1.01305 0.15737 0.38125 0.13550 0.12248 0.15318 -0.03109 0.02272 0.00647 0.13705 0.07598 0.00299 0.00253 0.00081 0.00813 0.01840 0.01798 0.01890 0.01772 0.01742 0.01722 0.00947 H11I_b 0.19318 1.07624 0.16076 0.38125 0.20558 0.00813 0.00000 H11J_b 0.13381 1.00221 0.14503 0.38125 0.20558 0.00813 0.00000 H11K_b 0.23804 0.99054 0.14647 0.38125 0.20558 0.00813 0.00000 C117_b 0.25649 0.91281 0.12376 0.38125 0.11833 0.11542 0.11584 0.00957 -0.02077 0.00223 0.11653 0.04527 0.00186 0.00194 0.00061 0.00813 0.01584 0.01509 0.01358 0.01287 0.01360 0.01355 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0.14393 0.00813 0.00000 H12E_b 0.22824 0.77212 0.09320 0.38125 0.14393 0.00813 0.00000 H12F_b 0.20613 0.84968 0.06965 0.38125 0.14393 0.00813 0.00000 C121_b 0.32814 0.75327 0.14610 0.38125 0.11550 0.11588 0.27786 -0.04157 0.07961 -0.03203 0.16975 0.05326 0.00237 0.00143 0.00079 0.00813 0.01823 0.01626 0.02451 0.01779 0.01882 0.01635 0.01043 H12G_b 0.27224 0.72028 0.14667 0.38125 0.20370 0.00813 0.00000 H12H_b 0.34799 0.75467 0.12443 0.38125 0.20370 0.00813 0.00000 C122_b 0.39749 0.70143 0.16528 0.38125 0.11827 0.10929 0.27506 -0.03378 0.07830 -0.03498 0.16754 0.06572 0.00246 0.00170 0.00091 0.00813 0.01561 0.01472 0.02326 0.01632 0.01664 0.01422 0.00943 H122_b 0.45677 0.72546 0.16020 0.38125 0.20105 0.00813 0.00000 C123_b 0.37795 0.72394 0.19706 0.38125 0.11386 0.13380 0.27896 -0.01972 0.09395 -0.07512 0.17554 0.06993 0.00301 0.00293 0.00089 0.00813 0.02025 0.01998 0.02640 0.02122 0.02080 0.01819 0.01142 H12I_b 0.32413 0.69401 0.20351 0.38125 0.26331 0.00813 0.00000 H12J_b 0.36990 0.78751 0.19882 0.38125 0.26331 0.00813 0.00000 H12K_b 0.42667 0.70547 0.21026 0.38125 0.26331 0.00813 0.00000 C124_b 0.40016 0.60935 0.16107 0.38125 0.08197 0.02998 0.24814 -0.01151 0.05691 0.00119 0.12003 0.06611 0.00234 0.00147 0.00100 0.00813 0.02069 0.01440 0.03229 0.02033 0.02319 0.01509 0.01210 H12L_b 0.45720 0.58687 0.16783 0.38125 0.18004 0.00813 0.00000 H12M_b 0.39165 0.59560 0.13925 0.38125 0.18004 0.00813 0.00000 H12N_b 0.35348 0.58187 0.17320 0.38125 0.18004 0.00813 0.00000 O102_b 0.38770 0.91465 0.16530 0.38125 0.04742 0.05524 0.04976 -0.02262 0.00288 -0.00825 0.05080 0.03525 0.00139 0.00189 0.00068 0.00813 0.00920 0.00818 0.00681 0.00713 0.00754 0.00771 0.00425 P102_b 0.30684 0.86251 0.15795 0.38125 0.03355 0.07842 0.06040 -0.03142 0.00570 0.00015 0.05746 0.02328 0.00067 0.00098 0.00031 0.00813 0.00561 0.00516 0.00454 0.00386 0.00457 0.00520 0.00275 C25_a 0.59170 1.24931 0.17741 0.34680 0.07131 0.09610 0.06624 -0.04748 0.01956 -0.01069 0.07788 0.04937 0.00202 0.00245 0.00088 0.01037 0.01015 0.01074 0.00942 0.00912 0.00918 0.00954 0.00540 H25A_a 0.52916 1.25341 0.17146 0.34680 0.09346 0.01037 0.00000 H25B_a 0.59413 1.20810 0.19498 0.34680 0.09346 0.01037 0.00000 C26_a 0.61560 1.33952 0.19066 0.34680 0.07732 0.09825 0.07976 -0.04623 0.01596 -0.01693 0.08511 0.05132 0.00219 0.00217 0.00071 0.01037 0.00907 0.01042 0.01016 0.00903 0.00930 0.00885 0.00527 H26_a 0.62248 1.38336 0.17372 0.34680 0.10213 0.01037 0.00000 C27_a 0.69679 1.33798 0.21064 0.34680 0.09565 0.11961 0.11560 -0.07658 -0.00885 -0.01464 0.11029 0.05054 0.00234 0.00302 0.00100 0.01037 0.01870 0.02098 0.02046 0.01763 0.01900 0.01823 0.01037 H27A_a 0.72561 1.39539 0.20987 0.34680 0.16543 0.01037 0.00000 H27B_a 0.73721 1.29287 0.20310 0.34680 0.16543 0.01037 0.00000 H27C_a 0.68015 1.32468 0.23190 0.34680 0.16543 0.01037 0.00000 C28_a 0.54522 1.36797 0.21244 0.34680 0.10042 0.08298 0.06582 -0.02451 0.02051 -0.00147 0.08307 0.07068 0.00256 0.00251 0.00082 0.01037 0.01822 0.01974 0.01779 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0.00157 0.00063 0.01037 0.00686 0.00399 0.00394 0.00319 0.00571 0.00572 0.00257 P3_a 0.64526 1.19421 0.14617 0.34680 0.03378 0.05848 0.05037 -0.00324 0.01774 0.00829 0.04754 0.03167 0.00106 0.00130 0.00044 0.01037 0.00664 0.00607 0.00479 0.00449 0.00477 0.00566 0.00319 C125_b 0.60847 1.25495 0.17793 0.65320 0.07204 0.09531 0.06414 -0.04379 0.01689 -0.00798 0.07716 0.03277 0.00129 0.00127 0.00050 0.01037 0.00883 0.00951 0.00758 0.00738 0.00737 0.00816 0.00441 H12O_b 0.54571 1.23988 0.17544 0.65320 0.09259 0.01037 0.00000 H12P_b 0.62802 1.23070 0.19791 0.65320 0.09259 0.01037 0.00000 C126_b 0.61697 1.35549 0.17916 0.65320 0.07481 0.09938 0.08040 -0.05287 0.01629 -0.01835 0.08486 0.03114 0.00128 0.00127 0.00047 0.01037 0.00817 0.00960 0.00899 0.00813 0.00809 0.00782 0.00459 H126_b 0.60516 1.37707 0.15784 0.65320 0.10184 0.01037 0.00000 C127_b 0.70780 1.38535 0.18711 0.65320 0.10413 0.12594 0.15365 -0.06224 0.00020 -0.01254 0.12791 0.03522 0.00140 0.00175 0.00069 0.01037 0.01371 0.01599 0.01664 0.01398 0.01470 0.01321 0.00777 H12Q_b 0.72203 1.43819 0.17528 0.65320 0.19186 0.01037 0.00000 H12R_b 0.74983 1.33886 0.18210 0.65320 0.19186 0.01037 0.00000 H12S_b 0.71095 1.39854 0.20914 0.65320 0.19186 0.01037 0.00000 C128_b 0.55568 1.40114 0.19912 0.65320 0.10892 0.10204 0.13060 -0.05140 -0.00100 0.01516 0.11385 0.04561 0.00164 0.00158 0.00062 0.01037 0.01378 0.01530 0.01688 0.01305 0.01405 0.01283 0.00789 H12T_b 0.56759 1.38552 0.22058 0.65320 0.17078 0.01037 0.00000 H12U_b 0.49559 1.38409 0.19381 0.65320 0.17078 0.01037 0.00000 H12V_b 0.56253 1.46459 0.19644 0.65320 0.17078 0.01037 0.00000 C129_b 0.78235 1.19680 0.15865 0.65320 0.08135 0.09571 0.08981 -0.03216 0.00093 0.02523 0.08896 0.02875 0.00097 0.00134 0.00046 0.01037 0.00988 0.01073 0.00869 0.00854 0.00837 0.00876 0.00508 H12W_b 0.80782 1.25591 0.15563 0.65320 0.10675 0.01037 0.00000 H12$_b 0.78407 1.18433 0.18099 0.65320 0.10675 0.01037 0.00000 C130_b 0.84025 1.13284 0.14312 0.65320 0.07686 0.09379 0.08985 -0.04012 0.00216 0.01814 0.08683 0.03014 0.00112 0.00151 0.00046 0.01037 0.00913 0.00983 0.00822 0.00777 0.00776 0.00813 0.00470 H130_b 0.81910 1.08293 0.15607 0.65320 0.10420 0.01037 0.00000 C131_b 0.82021 1.08729 0.11439 0.65320 0.12027 0.12845 0.10228 -0.04177 -0.00342 0.05636 0.11700 0.03671 0.00168 0.00176 0.00049 0.01037 0.01506 0.01624 0.01279 0.01281 0.01227 0.01371 0.00749 H13C_b 0.77602 1.04191 0.11823 0.65320 0.17550 0.01037 0.00000 H13D_b 0.87368 1.06001 0.10633 0.65320 0.17550 0.01037 0.00000 H13E_b 0.79750 1.12940 0.09934 0.65320 0.17550 0.01037 0.00000 C132_b 0.92842 1.12966 0.15622 0.65320 0.05048 0.05662 0.08579 -0.01108 0.01322 0.00768 0.06430 0.02825 0.00095 0.00115 0.00041 0.01037 0.00974 0.00948 0.01101 0.00899 0.00867 0.00779 0.00463 H13F_b 0.96339 1.08577 0.14523 0.65320 0.09645 0.01037 0.00000 H13G_b 0.92479 1.11376 0.17802 0.65320 0.09645 0.01037 0.00000 H13H_b 0.95622 1.18732 0.15419 0.65320 0.09645 0.01037 0.00000 C133_b 0.66246 1.26914 0.11366 0.65320 0.09967 0.04873 0.07364 0.00602 0.00744 0.00629 0.07401 0.03865 0.00127 0.00150 0.00048 0.01037 0.00953 0.00767 0.00785 0.00669 0.00753 0.00736 0.00397 H13I_b 0.69640 1.32354 0.11725 0.65320 0.08882 0.01037 0.00000 H13J_b 0.68993 1.23797 0.09616 0.65320 0.08882 0.01037 0.00000 C134_b 0.56594 1.29490 0.10445 0.65320 0.12125 0.05631 0.05384 -0.00081 -0.01132 -0.00193 0.07714 0.02864 0.00128 0.00100 0.00039 0.01037 0.00974 0.00790 0.00782 0.00647 0.00774 0.00772 0.00410 H134_b 0.52474 1.29143 0.12230 0.65320 0.09256 0.01037 0.00000 C135_b 0.54329 1.23289 0.08035 0.65320 0.15546 0.07212 0.09514 0.03106 -0.02629 -0.02947 0.10757 0.03250 0.00185 0.00127 0.00044 0.01037 0.01485 0.01200 0.01170 0.01007 0.01163 0.01269 0.00620 H13K_b 0.48195 1.21492 0.08271 0.65320 0.16136 0.01037 0.00000 H13L_b 0.58134 1.18127 0.08187 0.65320 0.16136 0.01037 0.00000 H13M_b 0.55131 1.26066 0.06022 0.65320 0.16136 0.01037 0.00000 C136_b 0.56698 1.38086 0.09075 0.65320 0.10611 0.07350 0.13534 0.00101 -0.02603 -0.00751 0.10498 0.03548 0.00152 0.00108 0.00055 0.01037 0.01628 0.01249 0.01760 0.01266 0.01431 0.01189 0.00748 H13N_b 0.60096 1.37920 0.07163 0.65320 0.15747 0.01037 0.00000 H13O_b 0.59392 1.42260 0.10505 0.65320 0.15747 0.01037 0.00000 H13P_b 0.50676 1.39929 0.08625 0.65320 0.15747 0.01037 0.00000 O103_b 0.63241 1.11146 0.14185 0.65320 0.04508 0.04996 0.05083 0.00679 0.02036 -0.01027 0.04862 0.02014 0.00073 0.00080 0.00031 0.01037 0.00686 0.00399 0.00394 0.00319 0.00571 0.00572 0.00257 P103_b 0.67050 1.20115 0.14728 0.65320 0.05934 0.05901 0.06335 -0.01552 0.01939 -0.00748 0.06057 0.01801 0.00065 0.00075 0.00027 0.01037 0.00588 0.00333 0.00318 0.00261 0.00384 0.00354 0.00234 N11 0.57029 0.89031 0.09422 1.00000 0.12272 0.06813 0.04007 -0.00378 0.01558 0.01795 0.07697 0.02000 0.00078 0.00069 0.00019 0.00000 0.00726 0.00546 0.00428 0.00448 0.00485 0.00524 0.00254 O11 0.52353 0.85909 0.11639 1.00000 0.13277 0.05893 0.03195 0.00043 0.02046 0.02055 0.07455 0.01406 0.00062 0.00044 0.00014 0.00000 0.00681 0.00410 0.00321 0.00288 0.00404 0.00473 0.00231 O12 0.60637 0.96174 0.09855 1.00000 0.13357 0.06983 0.03973 -0.00266 0.02523 0.01476 0.08105 0.01549 0.00059 0.00053 0.00016 0.00000 0.00667 0.00495 0.00348 0.00406 0.00399 0.00514 0.00234 O13 0.57734 0.84918 0.06983 1.00000 0.16019 0.10607 0.03951 -0.02389 0.02983 0.00455 0.10192 0.01626 0.00069 0.00062 0.00016 0.00000 0.00926 0.00701 0.00384 0.00429 0.00487 0.00620 0.00332 N21 0.39719 1.10012 0.12212 1.00000 0.12262 0.05930 0.04957 -0.00127 0.01094 0.03016 0.07716 0.01903 0.00074 0.00062 0.00020 0.00000 0.00718 0.00539 0.00443 0.00420 0.00481 0.00523 0.00268 O21 0.43878 1.03979 0.10792 1.00000 0.11988 0.05460 0.03910 0.00586 0.01706 0.02800 0.07119 0.01361 0.00052 0.00046 0.00013 0.00000 0.00595 0.00413 0.00315 0.00294 0.00345 0.00405 0.00207 O22 0.42335 1.11460 0.14997 1.00000 0.10841 0.05875 0.03790 -0.00382 0.00627 0.01901 0.06835 0.01398 0.00055 0.00046 0.00014 0.00000 0.00611 0.00423 0.00324 0.00351 0.00399 0.00382 0.00200 O23 0.33806 1.14001 0.11030 1.00000 0.14050 0.09108 0.06766 -0.00419 -0.01525 0.05994 0.09975 0.01821 0.00070 0.00063 0.00017 0.00000 0.00891 0.00679 0.00485 0.00464 0.00535 0.00609 0.00324 N31 0.65562 0.86227 0.18013 1.00000 0.11892 0.07240 0.03646 0.00073 0.01712 0.02829 0.07592 0.02031 0.00084 0.00068 0.00019 0.00000 0.00740 0.00592 0.00410 0.00411 0.00515 0.00595 0.00274 O31 0.57425 0.85775 0.18343 1.00000 0.12032 0.06742 0.03846 0.01041 0.01499 0.01260 0.07540 0.01515 0.00066 0.00051 0.00015 0.00000 0.00711 0.00490 0.00351 0.00339 0.00438 0.00511 0.00248 O32 0.70575 0.81377 0.19395 1.00000 0.13712 0.09940 0.05187 0.01966 0.01043 0.05908 0.09613 0.01862 0.00066 0.00062 0.00016 0.00000 0.00840 0.00710 0.00421 0.00448 0.00478 0.00609 0.00319 O33 0.68181 0.92145 0.16119 1.00000 0.10429 0.06685 0.03816 0.00446 0.01572 0.01994 0.06977 0.01404 0.00056 0.00051 0.00015 0.00000 0.00587 0.00494 0.00355 0.00343 0.00372 0.00435 0.00218 Final Structure Factor Calculation for 2009src1086 in P4(1)2(1)2 Total number of l.s. parameters = 745 Maximum vector length = 511 Memory required = 12476 / 27090 wR2 = 0.1777 before cycle 29 for 11524 data and 2 / 745 parameters Disagreeable restraints before cycle 29 Observed Target Error Sigma Restraint 0.0741 0.0200 SAME/SADI C1 C2 C13_a C14_a 0.0684 0.0200 SAME/SADI C14_a C16_a C26_a C28_a etc. 0.0636 0.0200 SAME/SADI C117_b P102_b C129_b P103_b 0.1356 0.0400 SAME/SADI C114_b P102_b C26_a P3_a 0.1439 0.0400 SAME/SADI C9 C12 C21_a C24_a 0.1685 0.0400 SAME/SADI C1 C9 C113_b C121_b 0.1249 0.0400 SAME/SADI C27_a C28_a C15_a C16_a -0.0501 0.0150 SIMU U33 C9 C10 -0.1514 0.0300 SIMU U33 C10 C11 0.0514 0.0150 SIMU U11 C13_a P102_b 0.0497 0.0150 SIMU U33 C13_a P102_b Summary of restraints applied in cycle 29 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 660. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.024 0.000 0.000 rms deviation 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.020 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.048 for 970 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0277 * P )^2 + 69.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0823 for 7298 Fo > 4sig(Fo) and 0.1415 for all 11524 data wR2 = 0.1777, GooF = S = 1.048, Restrained GooF = 1.048 for all data Flack x parameter = 0.0682 with esd 0.0255 Expected values are 0 (within 3 esd's) for correct and +1 for inverted absolute structure. Note that this rough estimate ignores correlation with other parameters; if the above value differs significantly from zero, it is ESSENTIAL to test the inverted structure or refine x as a full-matrix parameter using TWIN and BASF Occupancy sum of asymmetric unit = 55.00 for non-hydrogen and 81.00 for hydrogen atoms Principal mean square atomic displacements U 0.1158 0.0426 0.0268 Sm1 0.1082 0.0911 0.0299 C1 0.0993 0.0823 0.0371 C2 0.1344 0.0831 0.0517 C3 0.1159 0.1035 0.0433 C4 0.0968 0.0778 0.0283 C5 0.0947 0.0787 0.0381 C6 0.1143 0.0843 0.0623 C7 0.1063 0.0832 0.0408 C8 0.1162 0.0902 0.0356 C9 0.1549 0.0970 0.0903 C10 0.2912 0.1817 0.0691 C11 0.2503 0.1035 0.0811 C12 0.0892 0.0557 0.0258 O1 0.0916 0.0722 0.0291 P1 0.1392 0.0782 0.0599 C13_a 0.1730 0.1278 0.0818 C14_a 0.2180 0.1452 0.0830 C15_a 0.1915 0.1309 0.0960 C16_a 0.1210 0.1189 0.1046 C17_a 0.1362 0.1041 0.0700 C18_a 0.1503 0.1056 0.0433 C19_a 0.2366 0.1079 0.0453 C20_a 0.3268 0.1238 0.0670 C21_a may be split into 0.3966 0.7481 0.1617 and 0.3843 0.7556 0.1527 0.3173 0.1358 0.0770 C22_a 0.3323 0.1421 0.0464 C23_a 0.3282 0.1748 0.1468 C24_a 0.0965 0.0380 0.0174 O2_a 0.0840 0.0694 0.0482 P2_a 0.1627 0.1127 0.0478 C113_b 0.1792 0.1385 0.0868 C114_b 0.1859 0.1452 0.1140 C115_b 0.1789 0.1373 0.0950 C116_b 0.1390 0.1176 0.0930 C117_b 0.1315 0.1130 0.0878 C118_b 0.1766 0.1507 0.0440 C119_b 0.1253 0.1016 0.0610 C120_b 0.3228 0.1102 0.0762 C121_b may be split into 0.3339 0.7497 0.1508 and 0.3224 0.7569 0.1414 0.3171 0.1130 0.0726 C122_b may be split into 0.4033 0.6983 0.1699 and 0.3917 0.7046 0.1606 0.3343 0.1600 0.0323 C123_b 0.2662 0.0649 0.0289 C124_b may be split into 0.4045 0.6087 0.1660 and 0.3958 0.6100 0.1561 0.0775 0.0459 0.0291 O102_b 0.1023 0.0400 0.0301 P102_b 0.1372 0.0674 0.0291 C25_a 0.1442 0.0694 0.0418 C26_a 0.1944 0.1001 0.0364 C27_a 0.1155 0.0900 0.0437 C28_a 0.1115 0.0806 0.0458 C29_a 0.1321 0.0884 0.0460 C30_a 0.1168 0.0772 0.0589 C31_a 0.1208 0.1103 0.0590 C32_a 0.1054 0.0716 0.0506 C33_a 0.1171 0.0793 0.0554 C34_a 0.1746 0.1243 0.1113 C35_a 0.1229 0.0984 0.0468 C36_a 0.0687 0.0551 0.0220 O3_a 0.0628 0.0593 0.0205 P3_a 0.1308 0.0697 0.0310 C125_b 0.1515 0.0670 0.0362 C126_b 0.2042 0.1065 0.0730 C127_b 0.1713 0.1100 0.0602 C128_b 0.1321 0.0856 0.0492 C129_b 0.1344 0.0810 0.0451 C130_b 0.1935 0.1057 0.0518 C131_b 0.0922 0.0617 0.0390 C132_b 0.1027 0.0724 0.0469 C133_b 0.1232 0.0565 0.0517 C134_b 0.1796 0.0936 0.0495 C135_b 0.1509 0.0927 0.0714 C136_b 0.0687 0.0551 0.0220 O103_b 0.0899 0.0519 0.0400 P103_b 0.1302 0.0651 0.0356 N11 0.1417 0.0544 0.0275 O11 0.1425 0.0683 0.0323 O12 0.1672 0.1134 0.0252 O13 0.1358 0.0531 0.0426 N21 0.1337 0.0443 0.0356 O21 0.1151 0.0542 0.0357 O22 0.1826 0.0672 0.0494 O23 0.1348 0.0606 0.0323 N31 0.1264 0.0660 0.0337 O31 0.1833 0.0628 0.0422 O32 0.1163 0.0584 0.0346 O33 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.017 0.026 0.034 0.043 0.053 0.066 0.084 0.112 0.165 1.000 Number in group 1228. 1138. 1158. 1168. 1138. 1142. 1111. 1131. 1159. 1151. GooF 0.986 0.988 1.021 0.996 1.094 1.113 1.119 1.099 0.994 1.067 K 3.397 1.494 1.247 1.096 1.056 1.071 1.047 1.033 1.007 0.993 Resolution(A) 0.77 0.80 0.83 0.87 0.92 0.97 1.05 1.15 1.32 1.66 inf Number in group 1156. 1191. 1136. 1155. 1119. 1178. 1137. 1138. 1169. 1145. GooF 0.900 0.902 0.972 1.049 1.089 1.123 1.117 1.046 1.002 1.239 K 0.868 1.046 1.082 1.000 1.081 1.063 1.051 1.037 1.006 0.995 R1 0.395 0.339 0.310 0.264 0.188 0.144 0.107 0.075 0.053 0.040 Recommended weighting scheme: WGHT 0.0313 71.1375 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 3 22 1063.67 19.70 5.90 0.009 1.73 0 2 10 9296.49 14050.73 4.69 0.232 3.78 0 16 10 1390.35 0.47 4.46 0.001 0.93 5 5 22 685.45 10.44 4.43 0.006 1.46 3 8 0 936.60 143.70 4.31 0.023 1.78 2 3 0 2630.15 1151.67 4.20 0.066 4.23 0 3 17 4217.16 2297.94 4.06 0.094 2.28 0 9 5 714.44 75.97 4.05 0.017 1.66 3 4 0 5588.25 8690.78 3.99 0.182 3.05 2 12 10 1971.31 688.72 3.97 0.051 1.20 -1 3 2 12527.84 8910.89 3.92 0.185 4.71 0 10 8 1844.99 688.93 3.90 0.051 1.47 1 4 0 2757.91 1324.08 3.90 0.071 3.70 -1 4 2 11396.59 8083.55 3.80 0.176 3.65 1 3 2 11323.63 8041.44 3.78 0.175 4.71 -3 16 31 -257.78 693.58 3.78 0.052 0.78 1 4 2 10279.13 7231.32 3.72 0.166 3.65 -8 9 19 4256.47 2330.74 3.69 0.094 1.11 0 2 42 727.22 26.96 3.67 0.010 1.03 10 11 8 3523.60 1675.11 3.65 0.080 1.01 1 1 9 410.42 1427.35 3.61 0.074 4.41 -1 15 10 1076.02 34.98 3.59 0.012 0.99 0 2 26 3712.33 2118.89 3.53 0.090 1.63 1 15 10 942.24 29.20 3.50 0.011 0.99 -1 9 12 550.21 39.96 3.48 0.012 1.53 -3 15 21 -233.06 695.92 3.46 0.052 0.90 6 7 4 560.04 59.56 3.46 0.015 1.63 0 8 17 1077.72 321.00 3.45 0.035 1.53 0 2 11 32115.46 26321.44 3.44 0.317 3.51 7 7 21 740.78 69.50 3.43 0.016 1.24 9 11 29 -342.18 830.56 3.39 0.056 0.87 1 1 21 789.24 203.60 3.36 0.028 2.03 -8 12 16 2621.61 1216.39 3.32 0.068 0.99 2 2 7 668.37 153.29 3.31 0.024 4.07 0 4 1 1508.18 2892.65 3.25 0.105 3.80 7 7 7 525.24 49.99 3.23 0.014 1.49 0 5 9 22959.14 18565.85 3.21 0.267 2.58 10 10 29 -379.36 600.74 3.19 0.048 0.88 4 16 28 -87.10 795.57 3.16 0.055 0.79 0 4 3 1141.30 2335.34 3.16 0.095 3.69 -6 7 4 544.97 87.51 3.12 0.018 1.63 -9 13 10 2597.45 1175.63 3.12 0.067 0.94 1 10 4 818.40 220.85 3.11 0.029 1.50 -1 16 2 1143.78 146.59 3.10 0.024 0.95 7 14 34 -367.67 551.74 3.10 0.046 0.77 0 1 14 706.86 1674.07 3.07 0.080 3.04 -7 14 7 784.08 58.84 3.07 0.015 0.96 3 5 0 31530.53 37443.55 3.07 0.379 2.61 6 13 3 4445.67 2745.44 3.07 0.103 1.06 -5 9 3 403.50 14.03 3.03 0.007 1.47 Bond lengths and angles Sm1 - Distance Angles O3_a 2.1374 (0.0225) O2_a 2.1936 (0.0123) 143.84 (0.84) O1 2.3594 (0.0052) 84.46 (0.72) 86.73 (0.45) O103_b 2.4219 (0.0111) 12.60 (0.80) 154.40 (0.56) 81.46 (0.34) O11 2.4993 (0.0066) 124.75 (0.71) 77.15 (0.49) 147.21 (0.20) 123.46 (0.35) O21 2.5040 (0.0065) 78.63 (0.73) 80.58 (0.50) 130.08 (0.20) 89.77 (0.37) 75.56 (0.23) O33 2.5079 (0.0081) 90.62 (0.70) 123.41 (0.51) 84.82 (0.21) 78.18 (0.36) 80.75 (0.27) 141.22 (0.21) O31 2.5188 (0.0073) 136.16 (0.73) 73.54 (0.54) 74.23 (0.22) 123.92 (0.39) 73.88 (0.23) 143.47 (0.28) 50.32 (0.27) O22 2.5577 (0.0066) 68.54 (0.68) 75.38 (0.53) 79.39 (0.21) 80.15 (0.34) 122.41 (0.26) 50.70 (0.20) 154.81 (0.28) O12 2.5701 (0.0066) 74.89 (0.72) 123.25 (0.48) 149.17 (0.27) 73.39 (0.36) 50.30 (0.25) 68.27 (0.24) 72.96 (0.24) O102_b 2.5857 (0.0201) 144.57 (0.94) 2.68 (1.00) 89.40 (0.64) 155.68 (0.75) 74.73 (0.69) 78.94 (0.67) 123.59 (0.70) N11 2.9493 (0.0084) 99.12 (0.73) 100.34 (0.50) 161.22 (0.25) 98.01 (0.39) 25.73 (0.27) 68.56 (0.23) 76.75 (0.26) Sm1 - O3_a O2_a O1 O103_b O11 O21 O33 C1 - Distance Angles C2 1.5649 (0.0105) P1 1.7910 (0.0091) 119.36 (0.71) H1A 0.9900 107.48 107.48 H1B 0.9900 107.48 107.48 106.98 C1 - C2 P1 H1A C2 - Distance Angles C4 1.4881 (0.0133) C3 1.5194 (0.0135) 109.84 (1.01) C1 1.5649 (0.0105) 109.20 (0.86) 109.94 (0.89) H2 1.0000 109.29 109.29 109.29 C2 - C4 C3 C1 C3 - Distance Angles C2 1.5194 (0.0135) H3A 0.9800 109.47 H3B 0.9800 109.47 109.47 H3C 0.9800 109.47 109.47 109.47 C3 - C2 H3A H3B C4 - Distance Angles C2 1.4881 (0.0133) H4A 0.9800 109.47 H4B 0.9800 109.47 109.47 H4C 0.9800 109.47 109.47 109.47 C4 - C2 H4A H4B C5 - Distance Angles C6 1.5097 (0.0125) P1 1.8098 (0.0086) 118.03 (0.76) H5A 0.9900 107.80 107.80 H5B 0.9900 107.80 107.80 107.14 C5 - C6 P1 H5A C6 - Distance Angles C7 1.5080 (0.0122) C5 1.5097 (0.0125) 112.07 (0.86) C8 1.5120 (0.0121) 110.72 (0.95) 110.68 (0.92) H6 1.0000 107.73 107.73 107.73 C6 - C7 C5 C8 C7 - Distance Angles C6 1.5080 (0.0122) H7A 0.9800 109.47 H7B 0.9800 109.47 109.47 H7C 0.9800 109.47 109.47 109.47 C7 - C6 H7A H7B C8 - Distance Angles C6 1.5120 (0.0120) H8A 0.9800 109.47 H8B 0.9800 109.47 109.47 H8C 0.9800 109.47 109.47 109.47 C8 - C6 H8A H8B C9 - Distance Angles C10 1.5289 (0.0149) P1 1.7885 (0.0098) 115.47 (0.81) H9A 0.9900 108.41 108.41 H9B 0.9900 108.41 108.41 107.46 C9 - C10 P1 H9A C10 - Distance Angles C12 1.4149 (0.0165) C11 1.4816 (0.0162) 107.99 (1.49) C9 1.5289 (0.0148) 111.44 (1.31) 107.12 (1.20) H10 1.0000 110.08 110.08 110.08 C10 - C12 C11 C9 C11 - Distance Angles C10 1.4816 (0.0162) H11A 0.9800 109.47 H11B 0.9800 109.47 109.47 H11C 0.9800 109.47 109.47 109.47 C11 - C10 H11A H11B C12 - Distance Angles C10 1.4149 (0.0165) H12A 0.9800 109.47 H12B 0.9800 109.47 109.47 H12C 0.9800 109.47 109.47 109.47 C12 - C10 H12A H12B O1 - Distance Angles P1 1.5142 (0.0053) Sm1 2.3594 (0.0052) 145.38 (0.38) O1 - P1 P1 - Distance Angles O1 1.5142 (0.0053) C9 1.7885 (0.0098) 112.18 (0.41) C1 1.7910 (0.0092) 110.96 (0.40) 106.19 (0.56) C5 1.8098 (0.0086) 111.22 (0.43) 109.04 (0.52) 107.00 (0.50) P1 - O1 C9 C1 C13_a - Distance Angles C14_a 1.4908 (0.0156) P2_a 1.7799 (0.0127) 127.69 (1.34) H13A_a 0.9900 105.38 105.38 H13B_a 0.9900 105.38 105.38 106.01 C13_a - C14_a P2_a H13A_a C14_a - Distance Angles C16_a 1.4273 (0.0179) C13_a 1.4908 (0.0156) 119.87 (1.77) C15_a 1.5120 (0.0178) 115.19 (1.81) 118.57 (1.79) H14_a 1.0000 98.45 98.45 98.45 C14_a - C16_a C13_a C15_a C15_a - Distance Angles C14_a 1.5120 (0.0179) H15A_a 0.9800 109.47 H15B_a 0.9800 109.47 109.47 H15C_a 0.9800 109.47 109.47 109.47 C15_a - C14_a H15A_a H15B_a C16_a - Distance Angles C14_a 1.4273 (0.0179) H16A_a 0.9800 109.47 H16B_a 0.9800 109.47 109.47 H16C_a 0.9800 109.47 109.47 109.47 C16_a - C14_a H16A_a H16B_a C17_a - Distance Angles C18_a 1.4548 (0.0163) P2_a 1.8359 (0.0136) 122.65 (1.44) H17A_a 0.9900 106.67 106.67 H17B_a 0.9900 106.67 106.67 106.59 C17_a - C18_a P2_a H17A_a C18_a - Distance Angles C17_a 1.4548 (0.0163) C19_a 1.4857 (0.0175) 116.74 (1.70) C20_a 1.5003 (0.0171) 111.60 (1.68) 111.83 (1.54) H18_a 1.0000 105.18 105.18 105.18 C18_a - C17_a C19_a C20_a C19_a - Distance Angles C18_a 1.4857 (0.0175) H19A_a 0.9800 109.47 H19B_a 0.9800 109.47 109.47 H19C_a 0.9800 109.47 109.47 109.47 C19_a - C18_a H19A_a H19B_a C20_a - Distance Angles C18_a 1.5003 (0.0171) H20A_a 0.9800 109.47 H20B_a 0.9800 109.47 109.47 H20C_a 0.9800 109.47 109.47 109.47 C20_a - C18_a H20A_a H20B_a C21_a - Distance Angles C22_a 1.5330 (0.0199) P2_a 1.7972 (0.0145) 118.94 (1.75) H21A_a 0.9900 107.58 107.58 H21B_a 0.9900 107.58 107.58 107.03 C21_a - C22_a P2_a H21A_a C22_a - Distance Angles C24_a 1.4117 (0.0195) C23_a 1.4471 (0.0196) 107.85 (1.97) C21_a 1.5330 (0.0199) 122.09 (2.45) 109.43 (2.10) H22_a 1.0000 105.41 105.41 105.41 C22_a - C24_a C23_a C21_a C23_a - Distance Angles C22_a 1.4471 (0.0197) H23A_a 0.9800 109.47 H23B_a 0.9800 109.47 109.47 H23C_a 0.9800 109.47 109.47 109.47 C23_a - C22_a H23A_a H23B_a C24_a - Distance Angles C22_a 1.4117 (0.0195) H24A_a 0.9800 109.47 H24B_a 0.9800 109.47 109.47 H24C_a 0.9800 109.47 109.47 109.47 C24_a - C22_a H24A_a H24B_a O2_a - Distance Angles P2_a 1.4909 (0.0099) Sm1 2.1936 (0.0123) 143.77 (1.05) O2_a - P2_a P2_a - Distance Angles O2_a 1.4909 (0.0100) C13_a 1.7799 (0.0127) 112.95 (0.90) C21_a 1.7972 (0.0145) 112.28 (1.10) 112.36 (1.06) C17_a 1.8359 (0.0136) 107.02 (0.89) 107.81 (1.09) 103.74 (1.05) P2_a - O2_a C13_a C21_a C113_b - Distance Angles C114_b 1.5529 (0.0172) P102_b 1.7810 (0.0147) 116.66 (1.55) H11D_b 0.9900 108.13 108.13 H11E_b 0.9900 108.13 108.13 107.31 C113_b - C114_b P102_b H11D_b C114_b - Distance Angles C116_b 1.4690 (0.0191) C115_b 1.5055 (0.0201) 108.12 (2.26) C113_b 1.5529 (0.0172) 111.03 (1.93) 112.00 (2.25) H114_b 1.0000 108.54 108.54 108.54 C114_b - C116_b C115_b C113_b C115_b - Distance Angles C114_b 1.5055 (0.0201) H11F_b 0.9800 109.47 H11G_b 0.9800 109.47 109.47 H11H_b 0.9800 109.47 109.47 109.47 C115_b - C114_b H11F_b H11G_b C116_b - Distance Angles C114_b 1.4690 (0.0191) H11I_b 0.9800 109.47 H11J_b 0.9800 109.47 109.47 H11K_b 0.9800 109.47 109.47 109.47 C116_b - C114_b H11I_b H11J_b C117_b - Distance Angles C118_b 1.4987 (0.0183) P102_b 1.8404 (0.0154) 116.94 (1.71) H11L_b 0.9900 108.06 108.06 H11M_b 0.9900 108.06 108.06 107.28 C117_b - C118_b P102_b H11L_b C118_b - Distance Angles C120_b 1.4909 (0.0191) C117_b 1.4987 (0.0182) 108.25 (2.15) C119_b 1.5062 (0.0187) 110.11 (1.98) 112.90 (2.10) H118_b 1.0000 108.50 108.50 108.50 C118_b - C120_b C117_b C119_b C119_b - Distance Angles C118_b 1.5062 (0.0187) H11N_b 0.9800 109.47 H11O_b 0.9800 109.47 109.47 H11P_b 0.9800 109.47 109.47 109.47 C119_b - C118_b H11N_b H11O_b C120_b - Distance Angles C118_b 1.4909 (0.0191) H12D_b 0.9800 109.47 H12E_b 0.9800 109.47 109.47 H12F_b 0.9800 109.47 109.47 109.47 C120_b - C118_b H12D_b H12E_b C121_b - Distance Angles C122_b 1.5615 (0.0206) P102_b 1.7734 (0.0154) 116.38 (1.67) H12G_b 0.9900 108.19 108.20 H12H_b 0.9900 108.20 108.20 107.35 C121_b - C122_b P102_b H12G_b C122_b - Distance Angles C124_b 1.4164 (0.0203) C123_b 1.4548 (0.0206) 111.26 (2.51) C121_b 1.5615 (0.0206) 116.88 (2.44) 104.43 (2.18) H122_b 1.0000 107.97 107.97 107.97 C122_b - C124_b C123_b C121_b C123_b - Distance Angles C122_b 1.4548 (0.0206) H12I_b 0.9800 109.47 H12J_b 0.9800 109.47 109.47 H12K_b 0.9800 109.47 109.47 109.47 C123_b - C122_b H12I_b H12J_b C124_b - Distance Angles C122_b 1.4164 (0.0203) H12L_b 0.9800 109.47 H12M_b 0.9800 109.47 109.47 H12N_b 0.9800 109.47 109.47 109.47 C124_b - C122_b H12L_b H12M_b O102_b - Distance Angles P102_b 1.5014 (0.0129) Sm1 2.5857 (0.0201) 153.31 (1.67) O102_b - P102_b P102_b - Distance Angles O102_b 1.5014 (0.0130) C121_b 1.7734 (0.0154) 114.13 (1.40) C113_b 1.7810 (0.0147) 111.10 (1.36) 117.01 (1.41) C117_b 1.8404 (0.0154) 107.09 (1.33) 103.48 (1.29) 102.51 (1.27) P102_b - O102_b C121_b C113_b C25_a - Distance Angles C26_a 1.5350 (0.0170) P3_a 1.7938 (0.0141) 126.56 (1.88) H25A_a 0.9900 105.67 105.67 H25B_a 0.9900 105.67 105.67 106.14 C25_a - C26_a P3_a H25A_a C26_a - Distance Angles C28_a 1.4958 (0.0185) C27_a 1.5126 (0.0194) 103.17 (1.93) C25_a 1.5350 (0.0170) 109.10 (1.93) 113.33 (2.18) H26_a 1.0000 110.34 110.34 110.34 C26_a - C28_a C27_a C25_a C27_a - Distance Angles C26_a 1.5126 (0.0194) H27A_a 0.9800 109.47 H27B_a 0.9800 109.47 109.47 H27C_a 0.9800 109.47 109.47 109.47 C27_a - C26_a H27A_a H27B_a C28_a - Distance Angles C26_a 1.4958 (0.0185) H28A_a 0.9800 109.47 H28B_a 0.9800 109.47 109.47 H28C_a 0.9800 109.47 109.47 109.47 C28_a - C26_a H28A_a H28B_a C29_a - Distance Angles C30_a 1.4891 (0.0174) P3_a 1.7960 (0.0149) 121.52 (1.72) H29A_a 0.9900 106.95 106.95 H29B_a 0.9900 106.95 106.95 106.72 C29_a - C30_a P3_a H29A_a C30_a - Distance Angles C29_a 1.4891 (0.0173) C31_a 1.4884 (0.0190) 118.89 (2.29) C32_a 1.4918 (0.0187) 108.48 (1.94) 111.11 (2.11) H30_a 1.0000 105.81 105.81 105.81 C30_a - C29_a C31_a C32_a C31_a - Distance Angles C30_a 1.4884 (0.0190) H31A_a 0.9800 109.47 H31B_a 0.9800 109.47 109.47 H31C_a 0.9800 109.47 109.47 109.47 C31_a - C30_a H31A_a H31B_a C32_a - Distance Angles C30_a 1.4918 (0.0187) H32A_a 0.9800 109.47 H32B_a 0.9800 109.47 109.47 H32C_a 0.9800 109.47 109.47 109.47 C32_a - C30_a H32A_a H32B_a C33_a - Distance Angles C34_a 1.5469 (0.0193) P3_a 1.7967 (0.0147) 115.52 (1.59) H33A_a 0.9900 108.40 108.40 H33B_a 0.9900 108.40 108.40 107.46 C33_a - C34_a P3_a H33A_a C34_a - Distance Angles C36_a 1.4527 (0.0200) C35_a 1.4602 (0.0205) 104.66 (2.31) C33_a 1.5469 (0.0192) 116.31 (2.23) 106.60 (2.09) H34_a 1.0000 109.66 109.66 109.66 C34_a - C36_a C35_a C33_a C35_a - Distance Angles C34_a 1.4602 (0.0205) H35A_a 0.9800 109.47 H35B_a 0.9800 109.47 109.47 H35C_a 0.9800 109.47 109.47 109.47 C35_a - C34_a H35A_a H35B_a C36_a - Distance Angles C34_a 1.4527 (0.0199) H36A_a 0.9800 109.47 H36B_a 0.9800 109.47 109.47 H36C_a 0.9800 109.47 109.47 109.47 C36_a - C34_a H36A_a H36B_a O3_a - Distance Angles P3_a 1.5128 (0.0131) Sm1 2.1374 (0.0224) 154.00 (1.63) O3_a - P3_a P3_a - Distance Angles O3_a 1.5128 (0.0131) C29_a 1.7960 (0.0150) 109.37 (1.28) C25_a 1.7938 (0.0140) 108.51 (1.25) 107.95 (1.35) C33_a 1.7967 (0.0147) 112.34 (1.35) 106.34 (1.33) 112.21 (1.44) P3_a - O3_a C29_a C25_a C125_b - Distance Angles C126_b 1.5394 (0.0155) P103_b 1.8285 (0.0113) 115.37 (1.21) H12O_b 0.9900 108.43 108.43 H12P_b 0.9900 108.43 108.43 107.48 C125_b - C126_b P103_b H12O_b C126_b - Distance Angles C128_b 1.4531 (0.0162) C127_b 1.4982 (0.0170) 108.12 (1.46) C125_b 1.5394 (0.0155) 116.33 (1.52) 112.86 (1.62) H126_b 1.0000 106.29 106.29 106.29 C126_b - C128_b C127_b C125_b C127_b - Distance Angles C126_b 1.4982 (0.0169) H12Q_b 0.9800 109.47 H12R_b 0.9800 109.47 109.47 H12S_b 0.9800 109.47 109.47 109.47 C127_b - C126_b H12Q_b H12R_b C128_b - Distance Angles C126_b 1.4531 (0.0162) H12T_b 0.9800 109.47 H12U_b 0.9800 109.47 109.47 H12V_b 0.9800 109.47 109.47 109.47 C128_b - C126_b H12T_b H12U_b C129_b - Distance Angles C130_b 1.4787 (0.0145) P103_b 1.7769 (0.0129) 118.07 (1.13) H12W_b 0.9900 107.79 107.79 H12$_b 0.9900 107.79 107.79 107.14 C129_b - C130_b P103_b H12W_b C130_b - Distance Angles C132_b 1.4606 (0.0155) C131_b 1.4619 (0.0159) 120.65 (1.44) C129_b 1.4787 (0.0145) 113.16 (1.20) 125.38 (1.42) H130_b 1.0000 92.99 92.99 92.99 C130_b - C132_b C131_b C129_b C131_b - Distance Angles C130_b 1.4619 (0.0159) H13C_b 0.9800 109.47 H13D_b 0.9800 109.47 109.47 H13E_b 0.9800 109.47 109.47 109.47 C131_b - C130_b H13C_b H13D_b C132_b - Distance Angles C130_b 1.4606 (0.0155) H13F_b 0.9800 109.47 H13G_b 0.9800 109.47 109.47 H13H_b 0.9800 109.47 109.47 109.47 C132_b - C130_b H13F_b H13G_b C133_b - Distance Angles C134_b 1.5750 (0.0176) P103_b 1.7963 (0.0119) 114.50 (1.17) H13I_b 0.9900 108.64 108.64 H13J_b 0.9900 108.64 108.64 107.58 C133_b - C134_b P103_b H13I_b C134_b - Distance Angles C136_b 1.4397 (0.0171) C135_b 1.4529 (0.0176) 107.26 (1.49) C133_b 1.5750 (0.0176) 108.78 (1.48) 104.07 (1.58) H134_b 1.0000 112.10 112.10 112.10 C134_b - C136_b C135_b C133_b C135_b - Distance Angles C134_b 1.4529 (0.0176) H13K_b 0.9800 109.47 H13L_b 0.9800 109.47 109.47 H13M_b 0.9800 109.47 109.47 109.47 C135_b - C134_b H13K_b H13L_b C136_b - Distance Angles C134_b 1.4397 (0.0171) H13N_b 0.9800 109.47 H13O_b 0.9800 109.47 109.47 H13P_b 0.9800 109.47 109.47 109.47 C136_b - C134_b H13N_b H13O_b O103_b - Distance Angles P103_b 1.5044 (0.0093) Sm1 2.4219 (0.0111) 155.69 (0.73) O103_b - P103_b P103_b - Distance Angles O103_b 1.5044 (0.0093) C129_b 1.7769 (0.0129) 112.36 (0.87) C133_b 1.7963 (0.0119) 111.73 (0.89) 108.27 (0.92) C125_b 1.8285 (0.0113) 108.82 (0.77) 108.08 (0.87) 107.40 (0.90) P103_b - O103_b C129_b C133_b N11 - Distance Angles O12 1.2346 (0.0130) O13 1.2366 (0.0102) 122.64 (1.06) O11 1.2900 (0.0117) 117.23 (0.81) 120.12 (1.11) Sm1 2.9493 (0.0084) 60.22 (0.47) 174.33 (0.93) 57.26 (0.45) N11 - O12 O13 O11 O11 - Distance Angles N11 1.2900 (0.0117) Sm1 2.4993 (0.0066) 97.01 (0.60) O11 - N11 O12 - Distance Angles N11 1.2346 (0.0130) Sm1 2.5701 (0.0065) 95.14 (0.59) O12 - N11 O13 - Distance Angles N11 1.2366 (0.0102) O13 - N21 - Distance Angles O23 1.2029 (0.0110) O21 1.2764 (0.0098) 122.01 (0.92) O22 1.2940 (0.0108) 122.99 (0.86) 114.99 (0.87) Sm1 2.9752 (0.0098) 175.55 (0.99) 56.33 (0.48) 58.84 (0.47) N21 - O23 O21 O22 O21 - Distance Angles N21 1.2764 (0.0098) Sm1 2.5040 (0.0065) 98.57 (0.56) O21 - N21 O22 - Distance Angles N21 1.2940 (0.0108) Sm1 2.5577 (0.0066) 95.51 (0.52) O22 - N21 O23 - Distance Angles N21 1.2029 (0.0110) O23 - N31 - Distance Angles O32 1.2215 (0.0110) O31 1.2507 (0.0127) 122.06 (1.12) O33 1.2854 (0.0117) 123.09 (1.23) 114.85 (0.96) Sm1 2.9545 (0.0103) 175.28 (0.73) 57.70 (0.52) 57.40 (0.56) N31 - O32 O31 O33 O31 - Distance Angles N31 1.2507 (0.0127) Sm1 2.5188 (0.0073) 97.48 (0.63) O31 - N31 O32 - Distance Angles N31 1.2215 (0.0110) O32 - O33 - Distance Angles N31 1.2854 (0.0117) Sm1 2.5079 (0.0081) 97.02 (0.70) O33 - N31 FMAP and GRID set by program FMAP 2 3 26 GRID -0.543 -2 -2 0.543 2 2 R1 = 0.1270 for 6572 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 1.88 at 0.0026 0.5267 0.1071 [ 0.88 A from SM1 ] Deepest hole -1.99 at 0.0227 0.4812 0.1057 [ 0.93 A from SM1 ] Mean = 0.00, Rms deviation from mean = 0.11 e/A^3, Highest memory used = 11229 / 34509 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.4974 1.0267 0.1429 1.00000 0.05 1.88 0.88 SM1 1.77 O21 1.78 O22 1.98 O3 Q2 1 0.5921 0.9596 0.1534 1.00000 0.05 1.80 0.99 SM1 1.52 O33 2.05 O31 2.12 N31 Q3 1 0.4964 0.9607 0.1567 1.00000 0.05 1.75 0.77 SM1 1.45 O2 1.84 O102 2.28 O31 Q4 1 0.4818 1.2861 0.1032 1.00000 0.05 0.92 0.71 H34 1.06 H134 1.29 C134 1.40 H13K Q5 1 0.4952 1.0747 0.1562 1.00000 0.05 0.88 1.28 O22 1.45 SM1 1.78 O3 2.14 N21 Q6 1 0.5463 0.8973 0.1561 1.00000 0.05 0.87 1.40 O31 1.43 SM1 1.85 O11 2.04 N31 Q7 1 0.6040 1.0437 0.1477 1.00000 0.05 0.78 1.09 O3 1.15 O103 1.35 SM1 2.29 O33 Q8 1 0.5557 1.0182 0.1573 1.00000 0.05 0.73 0.61 SM1 1.73 O3 1.96 O103 1.98 O1 Q9 1 0.4357 0.9566 0.1419 1.00000 0.05 0.70 1.17 O2 1.41 O102 1.64 SM1 1.95 O21 Q10 1 0.4460 1.0185 0.1544 1.00000 0.05 0.68 1.43 SM1 1.52 O22 1.55 O2 1.88 O102 Shortest distances between peaks (including symmetry equivalents) 1 5 0.93 7 8 0.93 1 10 0.94 2 8 1.07 1 8 1.10 9 10 1.10 3 9 1.13 5 10 1.14 1 3 1.17 3 10 1.17 2 6 1.18 3 6 1.23 3 8 1.26 5 8 1.26 2 7 1.32 1 9 1.42 2 3 1.47 1 7 1.66 8 10 1.68 3 5 1.74 5 7 1.76 1 2 1.83 6 8 1.85 6 9 2.01 3 7 2.11 5 9 2.11 8 9 2.16 1 6 2.19 2 5 2.30 6 10 2.40 2 10 2.40 6 7 2.43 2 9 2.44 7 10 2.46 5 6 2.81 7 9 2.90 Time profile in seconds ----------------------- 0.09: Read and process instructions 0.00: Fit rigid groups 0.02: Interpret restraints etc. 0.03: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.03: Analyse other restraints etc. 23.35: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.09: Set up l.s. refinement 0.00: Generate idealized H-atoms 169.87: Structure factors and derivatives 207.95: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 1.59: Apply other restraints 21.61: Solve l.s. equations 0.00: Generate HTAB table 0.20: Other dependent quantities, CIF, tables 0.28: Analysis of variance 0.09: Merge reflections for Fourier and .fcf 0.09: Fourier summations 0.25: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2009src1086 finished at 10:26:14 Total CPU time: 424.9 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++