TITL 02SRC071 in P-1 CELL 0.71073 15.3777 19.8946 21.2081 72.761 89.254 83.241 ZERR 4.00 0.0002 0.0002 0.0003 0.000 0.000 0.000 LATT 1 SFAC C H O SI UNIT 200 360 60 40 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 10 SIZE 0.16 0.28 0.38 ACTA BOND $H CONF L.S. 10 TEMP -153.00 WGHT 0.067400 6.277000 FVAR 1.00095 0.33465 0.36262 0.52704 MOLE 1 C1 1 0.551223 0.877506 0.376142 11.00000 0.01548 0.01838 = 0.01880 -0.00464 -0.00351 -0.00099 AFIX 13 H1 2 0.558192 0.925197 0.380725 11.00000 -1.20000 AFIX 0 C2 1 0.488106 0.843164 0.429070 11.00000 0.01804 0.03388 = 0.02124 -0.00390 0.00165 -0.00219 AFIX 23 H2A 2 0.491123 0.791667 0.435013 11.00000 -1.20000 H2B 2 0.501555 0.850485 0.471916 11.00000 -1.20000 AFIX 0 C3 1 0.398508 0.881071 0.402116 11.00000 0.02286 0.05416 = 0.03643 -0.00400 0.00235 -0.00176 AFIX 23 H3A 2 0.351625 0.851808 0.421821 11.00000 -1.20000 H3B 2 0.387415 0.927160 0.411511 11.00000 -1.20000 AFIX 0 C4 1 0.402595 0.891702 0.328674 11.00000 0.02167 0.07450 = 0.03775 -0.00537 -0.00567 -0.00685 AFIX 23 H4A 2 0.370337 0.938012 0.304191 11.00000 -1.20000 H4B 2 0.375952 0.853785 0.317209 11.00000 -1.20000 AFIX 0 C5 1 0.499828 0.889261 0.310728 11.00000 0.02147 0.03683 = 0.02194 -0.00638 -0.00663 0.00155 AFIX 23 H5A 2 0.511295 0.934339 0.278118 11.00000 -1.20000 H5B 2 0.517125 0.849927 0.291747 11.00000 -1.20000 AFIX 0 C6 1 0.783137 0.815265 0.575687 11.00000 0.01738 0.02259 = 0.01701 -0.00675 -0.00271 -0.00222 AFIX 13 H6 2 0.837946 0.794118 0.602607 11.00000 -1.20000 AFIX 0 C7 1 0.774697 0.895338 0.565308 11.00000 0.06459 0.02496 = 0.03021 -0.01189 0.01013 -0.01286 AFIX 23 H7A 2 0.833292 0.911041 0.566210 11.00000 -1.20000 H7B 2 0.745735 0.921274 0.522115 11.00000 -1.20000 AFIX 0 C8 1 0.719648 0.909724 0.621499 11.00000 0.03655 0.03024 = 0.03391 -0.01644 -0.00038 0.00450 AFIX 23 H8A 2 0.663961 0.939460 0.603979 11.00000 -1.20000 H8B 2 0.751961 0.934456 0.646184 11.00000 -1.20000 AFIX 0 C9 1 0.701929 0.836920 0.666312 11.00000 0.02511 0.04016 = 0.02278 -0.01235 0.00446 0.00222 AFIX 23 H9A 2 0.747022 0.818067 0.702055 11.00000 -1.20000 H9B 2 0.643500 0.839512 0.686207 11.00000 -1.20000 AFIX 0 C10 1 0.706124 0.790974 0.619766 11.00000 0.03177 0.03230 = 0.02192 -0.00868 0.00707 -0.01051 AFIX 23 H10A 2 0.651077 0.799555 0.593400 11.00000 -1.20000 H10B 2 0.717306 0.739988 0.644557 11.00000 -1.20000 AFIX 0 C11 1 1.047235 0.829193 0.509358 11.00000 0.02051 0.01937 = 0.01690 -0.00366 -0.00265 -0.00309 AFIX 13 H11 2 1.026751 0.808436 0.555210 11.00000 -1.20000 AFIX 0 C12 1 1.039128 0.911086 0.494817 11.00000 0.02573 0.02169 = 0.03377 -0.01286 -0.00742 -0.00180 AFIX 23 H12A 2 1.016913 0.935134 0.449122 11.00000 -1.20000 H12B 2 0.998435 0.926451 0.525800 11.00000 -1.20000 AFIX 0 C13 1 1.131853 0.928906 0.504005 11.00000 0.03153 0.02736 = 0.05423 -0.00797 -0.00906 -0.00883 AFIX 23 H13A 2 1.156081 0.952912 0.460801 11.00000 -1.20000 H13B 2 1.130816 0.960481 0.532430 11.00000 -1.20000 AFIX 0 C14 1 1.186507 0.859059 0.536262 11.00000 0.02222 0.03339 = 0.04243 -0.01298 -0.00720 -0.00423 AFIX 23 H14A 2 1.182236 0.845729 0.584930 11.00000 -1.20000 H14B 2 1.248784 0.861345 0.524358 11.00000 -1.20000 AFIX 0 C15 1 1.146663 0.806483 0.508597 11.00000 0.02075 0.02563 = 0.03032 -0.01223 -0.00908 0.00281 AFIX 23 H15A 2 1.162412 0.757157 0.536858 11.00000 -1.20000 H15B 2 1.166366 0.810417 0.463152 11.00000 -1.20000 AFIX 0 C16 1 1.060861 0.908438 0.249569 11.00000 0.01883 0.01900 = 0.02084 -0.00135 0.00010 -0.00380 AFIX 13 H16 2 1.041724 0.956996 0.253045 11.00000 -1.20000 AFIX 0 C17 1 1.060679 0.912929 0.175816 11.00000 0.02346 0.04135 = 0.02021 0.00196 -0.00112 -0.01078 AFIX 23 H17A 2 1.051298 0.866785 0.169850 11.00000 -1.20000 H17B 2 1.013989 0.949530 0.151167 11.00000 -1.20000 AFIX 0 C18 1 1.150659 0.932711 0.152202 11.00000 0.02839 0.06656 = 0.02479 -0.00508 0.00435 -0.01547 AFIX 23 H18A 2 1.166493 0.918279 0.112299 11.00000 -1.20000 H18B 2 1.152551 0.984389 0.142097 11.00000 -1.20000 AFIX 0 C19 1 1.211150 0.892114 0.209627 11.00000 0.02697 0.11600 = 0.03195 -0.01825 0.00050 -0.00229 AFIX 23 H19A 2 1.263587 0.916610 0.209609 11.00000 -1.20000 H19B 2 1.230362 0.843750 0.207035 11.00000 -1.20000 AFIX 0 C20 1 1.159155 0.888830 0.271607 11.00000 0.02114 0.03985 = 0.02452 -0.00357 -0.00168 -0.00813 AFIX 23 H20A 2 1.177521 0.922790 0.293288 11.00000 -1.20000 H20B 2 1.168748 0.840577 0.303191 11.00000 -1.20000 AFIX 0 C21 1 0.751292 0.946298 0.191236 11.00000 0.01835 0.01932 = 0.02079 -0.00429 -0.00163 -0.00352 AFIX 13 H21 2 0.755070 0.989853 0.204929 11.00000 -1.20000 AFIX 0 C22 1 0.655983 0.949403 0.167120 11.00000 0.01897 0.04022 = 0.02183 -0.00155 -0.00344 -0.00416 AFIX 23 H22A 2 0.635407 0.902050 0.182878 11.00000 -1.20000 H22B 2 0.616314 0.983140 0.183522 11.00000 -1.20000 AFIX 0 C23 1 0.658400 0.974418 0.091375 11.00000 0.03505 0.07807 = 0.02388 0.00090 -0.00832 -0.01375 AFIX 23 H23A 2 0.646967 0.935641 0.073371 11.00000 -1.20000 H23B 2 0.612958 1.015128 0.073434 11.00000 -1.20000 AFIX 0 C24 1 0.745141 0.995301 0.072821 11.00000 0.03603 0.11309 = 0.02537 0.00842 -0.00243 0.00289 AFIX 23 H24A 2 0.745266 1.046681 0.066218 11.00000 -1.20000 H24B 2 0.762861 0.984922 0.031313 11.00000 -1.20000 AFIX 0 C25 1 0.807368 0.952523 0.129212 11.00000 0.02353 0.04150 = 0.02311 0.00521 0.00212 -0.00167 AFIX 23 H25A 2 0.858906 0.977422 0.131102 11.00000 -1.20000 H25B 2 0.827679 0.905170 0.124540 11.00000 -1.20000 AFIX 0 C26 1 0.594626 0.618883 0.374504 11.00000 0.02636 0.02324 = 0.02362 -0.00796 -0.00415 -0.00867 AFIX 13 H26 2 0.620119 0.571426 0.371293 11.00000 -1.20000 AFIX 0 C27 1 0.531474 0.652820 0.315419 11.00000 0.04656 0.06193 = 0.03971 -0.00407 -0.02036 -0.02280 AFIX 23 H27A 2 0.526512 0.705169 0.303483 11.00000 -1.20000 H27B 2 0.551829 0.637874 0.276615 11.00000 -1.20000 AFIX 0 C28 1 0.444469 0.626632 0.338050 11.00000 0.04206 0.15388 = 0.09068 -0.02955 -0.01856 -0.03408 AFIX 23 H28A 2 0.397191 0.666839 0.326408 11.00000 -1.20000 H28B 2 0.431298 0.591747 0.315626 11.00000 -1.20000 AFIX 0 C29 1 0.448469 0.593954 0.408745 11.00000 0.04079 0.17222 = 0.08038 -0.01040 -0.00029 -0.05476 AFIX 23 H29A 2 0.444640 0.542490 0.419230 11.00000 -1.20000 H29B 2 0.399098 0.615222 0.429705 11.00000 -1.20000 AFIX 0 C30 1 0.534545 0.606335 0.434119 11.00000 0.03763 0.05705 = 0.03702 -0.01529 0.01075 -0.02632 AFIX 23 H30A 2 0.559113 0.564489 0.470328 11.00000 -1.20000 H30B 2 0.526907 0.648203 0.450673 11.00000 -1.20000 AFIX 0 C31 1 0.784080 0.560630 0.580414 11.00000 0.01525 0.01559 = 0.02384 -0.00210 -0.00046 -0.00399 AFIX 13 H31 2 0.789402 0.513434 0.572053 11.00000 -1.20000 AFIX 0 C32 1 0.843868 0.554460 0.640951 11.00000 0.02477 0.03220 = 0.02398 0.00390 -0.00421 -0.00781 AFIX 23 H32A 2 0.886026 0.510874 0.650562 11.00000 -1.20000 H32B 2 0.877098 0.595870 0.632133 11.00000 -1.20000 AFIX 0 C33 1 0.783428 0.551840 0.699141 11.00000 0.04075 0.04220 = 0.02407 -0.00944 0.00245 -0.00801 AFIX 23 H33A 2 0.806506 0.513454 0.738809 11.00000 -1.20000 H33B 2 0.777790 0.597440 0.709605 11.00000 -1.20000 AFIX 0 C34 1 0.695167 0.537682 0.677027 11.00000 0.02788 0.02995 = 0.02945 -0.00280 0.00822 -0.00339 AFIX 23 H34A 2 0.692864 0.486271 0.685304 11.00000 -1.20000 H34B 2 0.646538 0.556847 0.700185 11.00000 -1.20000 AFIX 0 C35 1 0.690695 0.576391 0.603528 11.00000 0.01905 0.02360 = 0.03222 -0.00092 0.00190 -0.00219 AFIX 23 H35A 2 0.674543 0.627962 0.595352 11.00000 -1.20000 H35B 2 0.647488 0.558152 0.580571 11.00000 -1.20000 AFIX 0 C36 1 1.093808 0.575656 0.501107 11.00000 0.02502 0.01228 = 0.02528 -0.00554 0.00343 0.00071 AFIX 13 H36 2 1.096697 0.531469 0.487452 11.00000 -1.20000 AFIX 0 C37 1 1.087417 0.554676 0.577047 11.00000 0.04050 0.03504 = 0.02567 -0.00738 0.00214 0.00592 AFIX 23 H37A 2 1.063137 0.595992 0.591370 11.00000 -1.20000 H37B 2 1.049268 0.516587 0.592938 11.00000 -1.20000 AFIX 0 C38 1 1.181952 0.528506 0.604056 11.00000 0.04876 0.04640 = 0.03536 -0.01463 -0.01042 0.01497 AFIX 23 H38A 2 1.194625 0.549020 0.639665 11.00000 -1.20000 H38B 2 1.190048 0.476194 0.622207 11.00000 -1.20000 AFIX 0 C39 1 1.243030 0.552547 0.546322 11.00000 0.02872 0.02983 = 0.05287 -0.01785 -0.01064 0.00104 AFIX 23 H39A 2 1.271071 0.511402 0.533299 11.00000 -1.20000 H39B 2 1.289374 0.577312 0.558494 11.00000 -1.20000 AFIX 0 C40 1 1.184367 0.603277 0.489470 11.00000 0.02383 0.02108 = 0.04385 -0.01015 0.00071 0.00097 AFIX 23 H40A 2 1.207162 0.601417 0.446072 11.00000 -1.20000 H40B 2 1.180783 0.652677 0.491289 11.00000 -1.20000 AFIX 0 C41 1 1.087661 0.652204 0.254773 11.00000 0.02554 0.01835 = 0.01836 -0.00683 0.00034 0.00057 AFIX 13 H41 2 1.080423 0.601437 0.260578 11.00000 -1.20000 AFIX 0 C42 1 1.181590 0.655659 0.278341 11.00000 0.02130 0.03903 = 0.02273 -0.00576 -0.00309 0.00804 AFIX 23 H42A 2 1.184501 0.699274 0.291248 11.00000 -1.20000 H42B 2 1.200968 0.613930 0.316389 11.00000 -1.20000 AFIX 0 C43 1 1.237495 0.655981 0.218575 11.00000 0.02345 0.04049 = 0.02871 -0.00558 0.00238 0.00349 AFIX 23 H43A 2 1.293813 0.674300 0.222040 11.00000 -1.20000 H43B 2 1.249520 0.607773 0.213769 11.00000 -1.20000 AFIX 0 C44 1 1.181513 0.705201 0.161078 11.00000 0.02928 0.02985 = 0.02399 -0.00468 0.00272 -0.00271 AFIX 23 H44A 2 1.197114 0.694106 0.119528 11.00000 -1.20000 H44B 2 1.189482 0.755274 0.155526 11.00000 -1.20000 AFIX 0 C45 1 1.086777 0.691837 0.179232 11.00000 0.02528 0.03071 = 0.01822 -0.00932 0.00128 0.00332 AFIX 23 H45A 2 1.065060 0.662534 0.153770 11.00000 -1.20000 H45B 2 1.048108 0.737315 0.169244 11.00000 -1.20000 AFIX 0 C46 1 0.767948 0.691769 0.180753 11.00000 0.07601 0.04542 = 0.03403 -0.02477 -0.01982 0.01047 AFIX 13 H46 2 0.702554 0.701078 0.179151 11.00000 -1.20000 AFIX 0 C47 1 0.796974 0.732638 0.117186 11.00000 0.13777 0.14232 = 0.04545 -0.04668 0.00469 -0.04364 AFIX 23 H47A 2 0.861082 0.733897 0.118448 11.00000 -1.20000 H47B 2 0.767607 0.781896 0.105224 11.00000 -1.20000 AFIX 0 C48 1 0.772975 0.696339 0.067443 11.00000 0.29536 0.09789 = 0.05156 -0.03331 -0.05715 -0.04018 AFIX 23 H48A 2 0.716113 0.718785 0.045228 11.00000 -1.20000 H48B 2 0.818393 0.699210 0.033537 11.00000 -1.20000 AFIX 0 C49 1 0.767493 0.624621 0.104286 11.00000 0.02955 0.10011 = 0.06914 -0.06811 0.00250 -0.00921 AFIX 23 H49A 2 0.809400 0.592525 0.087569 11.00000 -1.20000 H49B 2 0.707670 0.612347 0.100313 11.00000 -1.20000 AFIX 0 C50 1 0.790121 0.616798 0.177842 11.00000 0.06923 0.04846 = 0.07392 -0.03904 -0.03067 0.01110 AFIX 23 H50A 2 0.753987 0.583988 0.208401 11.00000 -1.20000 H50B 2 0.852864 0.599761 0.188489 11.00000 -1.20000 AFIX 0 C51 1 1.376462 0.940311 -0.317912 11.00000 0.01788 0.01505 = 0.01895 -0.00270 0.00115 -0.00327 AFIX 13 H51 2 1.373510 0.984165 -0.303711 11.00000 -1.20000 AFIX 0 C52 1 1.469978 0.924898 -0.343196 11.00000 0.02001 0.02429 = 0.02818 -0.00160 0.00455 -0.00272 AFIX 23 H52A 2 1.507132 0.961292 -0.340217 11.00000 -1.20000 H52B 2 1.498201 0.877737 -0.316893 11.00000 -1.20000 AFIX 0 C53 1 1.456810 0.927057 -0.414403 11.00000 0.06357 0.10124 = 0.03286 -0.02028 0.00759 0.03582 AFIX 23 H53A 2 1.479340 0.969823 -0.443680 11.00000 -1.20000 H53B 2 1.491057 0.885014 -0.422187 11.00000 -1.20000 PART 1 AFIX 0 C54 1 1.378086 0.927975 -0.428902 21.00000 0.03617 0.05510 = 0.03212 -0.02413 -0.00513 0.00359 AFIX 23 H54A 2 1.366866 0.879698 -0.427952 21.00000 -1.20000 H54B 2 1.365234 0.959722 -0.474300 21.00000 -1.20000 PART 2 AFIX 0 C54' 1 1.369136 0.970924 -0.438324 -21.00000 0.04236 0.02778 = 0.01426 -0.00638 -0.00204 -0.01035 AFIX 23 H54C 2 1.375606 1.022102 -0.454452 -21.00000 -1.20000 H54D 2 1.343282 0.956658 -0.474204 -21.00000 -1.20000 PART 0 AFIX 0 C55 1 1.314431 0.954791 -0.378564 11.00000 0.02831 0.03813 = 0.02201 0.00297 -0.00721 -0.00954 AFIX 23 H55A 2 1.293012 1.005838 -0.396504 11.00000 -1.20000 H55B 2 1.263763 0.927310 -0.367661 11.00000 -1.20000 AFIX 0 C56 1 1.065283 0.899140 -0.229378 11.00000 0.02270 0.02895 = 0.02274 -0.00283 -0.00302 0.00474 AFIX 13 H56 2 1.065195 0.943500 -0.216324 11.00000 -1.20000 AFIX 0 C57 1 1.058906 0.919974 -0.305519 11.00000 0.03161 0.05335 = 0.02316 0.00355 -0.00407 0.00961 AFIX 23 H57A 2 1.078217 0.967321 -0.325351 11.00000 -1.20000 H57B 2 1.096151 0.885021 -0.322053 11.00000 -1.20000 AFIX 0 C58 1 0.963545 0.920849 -0.322784 11.00000 0.04699 0.11996 = 0.03768 -0.02561 -0.01485 -0.00293 AFIX 23 H58A 2 0.930465 0.968148 -0.328525 11.00000 -1.20000 H58B 2 0.957135 0.907033 -0.363498 11.00000 -1.20000 PART 1 AFIX 0 C59 1 0.933806 0.866277 -0.263083 41.00000 0.04450 0.07321 = 0.07245 -0.03512 -0.00854 -0.01769 AFIX 23 H59A 2 0.870010 0.876593 -0.257855 41.00000 -1.20000 H59B 2 0.945366 0.818563 -0.269080 41.00000 -1.20000 PART 2 AFIX 0 C59' 1 0.912650 0.898883 -0.264194 -41.00000 0.02074 0.03392 = 0.05004 -0.00970 -0.01380 0.00341 AFIX 23 H59C 2 0.875487 0.862714 -0.267745 -41.00000 -1.20000 H59D 2 0.874421 0.939869 -0.257761 -41.00000 -1.20000 PART 0 AFIX 0 C60 1 0.979213 0.867682 -0.206207 11.00000 0.01473 0.07106 = 0.04578 0.00856 -0.00164 0.00203 AFIX 23 H60A 2 0.991931 0.819148 -0.175548 11.00000 -1.20000 H60B 2 0.943535 0.897345 -0.183011 11.00000 -1.20000 AFIX 0 C61 1 1.081103 0.821124 0.002598 11.00000 0.01881 0.02460 = 0.01923 -0.00583 0.00078 0.00148 AFIX 13 H61 2 1.095646 0.808930 0.050797 11.00000 -1.20000 AFIX 0 C62 1 1.053998 0.901552 -0.022505 11.00000 0.03178 0.02427 = 0.03781 -0.01068 0.00650 0.00209 AFIX 23 H62A 2 1.091903 0.927008 -0.002477 11.00000 -1.20000 H62B 2 1.057760 0.919206 -0.071165 11.00000 -1.20000 AFIX 0 C63 1 0.959492 0.911479 -0.000983 11.00000 0.03509 0.03968 = 0.04463 -0.01168 0.00497 0.01167 AFIX 23 H63A 2 0.921866 0.940464 -0.039172 11.00000 -1.20000 H63B 2 0.956042 0.936372 0.033223 11.00000 -1.20000 PART 1 AFIX 0 C64 1 0.927846 0.838284 0.026814 31.00000 0.01273 0.04632 = 0.03705 -0.00808 0.01012 0.00403 AFIX 23 H64A 2 0.867018 0.838540 0.011941 31.00000 -1.20000 H64B 2 0.931227 0.822127 0.075681 31.00000 -1.20000 PART 2 AFIX 0 C64' 1 0.920614 0.852601 -0.017663 -31.00000 0.02225 0.04339 = 0.04531 -0.01181 0.00504 0.00193 AFIX 23 H64C 2 0.901227 0.867489 -0.064610 -31.00000 -1.20000 H64D 2 0.869797 0.838806 0.010322 -31.00000 -1.20000 PART 0 AFIX 0 C65 1 0.995510 0.790099 -0.003805 11.00000 0.02146 0.02599 = 0.05646 -0.00964 0.00138 -0.00022 AFIX 23 H65A 2 0.998890 0.739409 0.021962 11.00000 -1.20000 H65B 2 0.980449 0.795733 -0.050478 11.00000 -1.20000 AFIX 0 C66 1 1.399369 0.796462 0.085172 11.00000 0.03443 0.02964 = 0.02317 -0.00884 -0.00674 -0.00388 AFIX 13 H66 2 1.358078 0.773284 0.119349 11.00000 -1.20000 AFIX 0 C67 1 1.492851 0.765501 0.111179 11.00000 0.04618 0.04211 = 0.04727 -0.00854 -0.02492 -0.00636 AFIX 23 H67A 2 1.493842 0.716183 0.140170 11.00000 -1.20000 H67B 2 1.532816 0.765778 0.074151 11.00000 -1.20000 AFIX 0 C68 1 1.519731 0.813222 0.149674 11.00000 0.17455 0.03690 = 0.14450 -0.03261 -0.13427 0.01444 AFIX 23 H68A 2 1.528296 0.786122 0.196963 11.00000 -1.20000 H68B 2 1.575783 0.830858 0.133070 11.00000 -1.20000 AFIX 0 C69 1 1.450638 0.873824 0.142004 11.00000 0.03770 0.06920 = 0.03903 -0.03579 -0.00082 -0.01699 AFIX 23 H69A 2 1.476928 0.918697 0.133379 11.00000 -1.20000 H69B 2 1.415669 0.867215 0.182453 11.00000 -1.20000 AFIX 0 C70 1 1.393236 0.875188 0.083237 11.00000 0.03385 0.03681 = 0.03152 -0.02163 -0.00600 -0.00047 AFIX 23 H70A 2 1.415801 0.904271 0.041311 11.00000 -1.20000 H70B 2 1.331991 0.894365 0.088182 11.00000 -1.20000 AFIX 0 C71 1 1.557152 0.896497 -0.125942 11.00000 0.02092 0.01892 = 0.02259 -0.00481 -0.00131 -0.00467 AFIX 13 H71 2 1.523743 0.944541 -0.133292 11.00000 -1.20000 AFIX 0 C72 1 1.622681 0.901856 -0.182917 11.00000 0.03937 0.04429 = 0.04065 -0.01610 0.01532 -0.02304 AFIX 23 H72A 2 1.627912 0.858226 -0.196761 11.00000 -1.20000 H72B 2 1.602888 0.942869 -0.221493 11.00000 -1.20000 AFIX 0 C73 1 1.709635 0.911214 -0.155903 11.00000 0.03958 0.18131 = 0.13650 -0.10582 0.03706 -0.05083 AFIX 23 H73A 2 1.752426 0.868868 -0.152131 11.00000 -1.20000 H73B 2 1.733377 0.953078 -0.185712 11.00000 -1.20000 AFIX 0 C74 1 1.693678 0.921198 -0.089366 11.00000 0.04005 0.07148 = 0.06821 -0.01841 -0.01346 -0.02635 AFIX 23 H74A 2 1.680225 0.972091 -0.092856 11.00000 -1.20000 H74B 2 1.745349 0.900961 -0.059555 11.00000 -1.20000 AFIX 0 C75 1 1.616079 0.881905 -0.064712 11.00000 0.05431 0.06450 = 0.03577 -0.00263 -0.01576 -0.03512 AFIX 23 H75A 2 1.585333 0.899824 -0.030548 11.00000 -1.20000 H75B 2 1.634632 0.830477 -0.045810 11.00000 -1.20000 AFIX 0 C76 1 1.415703 0.674894 -0.315725 11.00000 0.02398 0.02198 = 0.01892 -0.00750 -0.00329 -0.00012 AFIX 13 H76 2 1.423809 0.621945 -0.298887 11.00000 -1.20000 AFIX 0 C77 1 1.498606 0.697876 -0.352406 11.00000 0.02217 0.03754 = 0.02446 -0.01019 0.00160 0.00177 AFIX 23 H77A 2 1.551769 0.669077 -0.328632 11.00000 -1.20000 H77B 2 1.503048 0.748581 -0.358168 11.00000 -1.20000 AFIX 0 C78 1 1.485980 0.684503 -0.419175 11.00000 0.03270 0.04298 = 0.02064 -0.00861 0.00306 0.00508 AFIX 23 H78A 2 1.497465 0.633367 -0.415151 11.00000 -1.20000 H78B 2 1.524846 0.710810 -0.452761 11.00000 -1.20000 AFIX 0 C79 1 1.389270 0.712590 -0.436582 11.00000 0.03435 0.04803 = 0.01986 -0.00782 -0.00259 0.00143 AFIX 23 H79A 2 1.382617 0.764199 -0.459294 11.00000 -1.20000 H79B 2 1.365131 0.688315 -0.465785 11.00000 -1.20000 AFIX 0 C80 1 1.342185 0.696740 -0.370604 11.00000 0.02397 0.04259 = 0.02064 -0.01309 -0.00437 -0.00204 AFIX 23 H80A 2 1.305847 0.657716 -0.365969 11.00000 -1.20000 H80B 2 1.303861 0.739256 -0.367627 11.00000 -1.20000 AFIX 0 C81 1 1.138713 0.641557 -0.243824 11.00000 0.02243 0.02450 = 0.01977 -0.00643 -0.00175 -0.00774 AFIX 13 H81 2 1.176606 0.599483 -0.249646 11.00000 -1.20000 AFIX 0 C82 1 1.107059 0.690222 -0.313453 11.00000 0.03933 0.03382 = 0.02240 -0.00488 -0.00272 -0.01460 AFIX 23 H82A 2 1.116599 0.739893 -0.318551 11.00000 -1.20000 H82B 2 1.139286 0.674420 -0.348243 11.00000 -1.20000 AFIX 0 C83 1 1.008842 0.684087 -0.318409 11.00000 0.03154 0.03967 = 0.03789 -0.01576 -0.00807 0.00177 AFIX 23 H83A 2 0.973047 0.724346 -0.308582 11.00000 -1.20000 H83B 2 0.992542 0.683129 -0.363113 11.00000 -1.20000 AFIX 0 C84 1 0.995866 0.614365 -0.266841 11.00000 0.03483 0.06101 = 0.02427 -0.01309 -0.00157 -0.02715 AFIX 23 H84A 2 0.933906 0.612992 -0.253776 11.00000 -1.20000 H84B 2 1.015108 0.573312 -0.283068 11.00000 -1.20000 AFIX 0 C85 1 1.054366 0.615722 -0.210065 11.00000 0.03797 0.06391 = 0.02901 -0.01384 0.00383 -0.03242 AFIX 23 H85A 2 1.066788 0.567873 -0.178114 11.00000 -1.20000 H85B 2 1.026735 0.648743 -0.186675 11.00000 -1.20000 AFIX 0 C86 1 1.144173 0.562123 0.010481 11.00000 0.02036 0.01753 = 0.01846 -0.00347 0.00075 -0.00474 AFIX 13 H86 2 1.158769 0.517254 -0.001612 11.00000 -1.20000 AFIX 0 C87 1 1.043744 0.585812 -0.000890 11.00000 0.01785 0.02309 = 0.02848 -0.00282 -0.00471 -0.00525 AFIX 23 H87A 2 1.032548 0.637354 -0.023487 11.00000 -1.20000 H87B 2 1.018527 0.560239 -0.028470 11.00000 -1.20000 AFIX 0 C88 1 1.002855 0.567886 0.067541 11.00000 0.02167 0.03053 = 0.04018 -0.01215 0.00311 -0.00359 AFIX 23 H88A 2 0.986036 0.611478 0.080453 11.00000 -1.20000 H88B 2 0.950084 0.543731 0.067722 11.00000 -1.20000 AFIX 0 C89 1 1.073430 0.518971 0.114705 11.00000 0.02842 0.03282 = 0.02288 -0.00318 0.00682 -0.01217 AFIX 23 H89A 2 1.071994 0.469002 0.115859 11.00000 -1.20000 H89B 2 1.065923 0.522807 0.159992 11.00000 -1.20000 AFIX 0 C90 1 1.158818 0.545744 0.085673 11.00000 0.02512 0.02655 = 0.01793 -0.00030 0.00033 -0.00624 AFIX 23 H90A 2 1.209336 0.508991 0.101806 11.00000 -1.20000 H90B 2 1.169123 0.588924 0.097185 11.00000 -1.20000 AFIX 0 C91 1 1.454876 0.553119 0.070879 11.00000 0.01854 0.01823 = 0.01787 -0.00449 -0.00134 -0.00022 AFIX 13 H91 2 1.448905 0.506212 0.064101 11.00000 -1.20000 AFIX 0 C92 1 1.552314 0.555660 0.084406 11.00000 0.02197 0.03387 = 0.02103 -0.00150 -0.00256 -0.00037 AFIX 23 H92A 2 1.589800 0.531705 0.057263 11.00000 -1.20000 H92B 2 1.565175 0.605334 0.074013 11.00000 -1.20000 AFIX 0 C93 1 1.568590 0.517017 0.157937 11.00000 0.03397 0.08168 = 0.02873 0.01292 -0.01249 -0.00890 AFIX 23 H93A 2 1.602061 0.469808 0.163971 11.00000 -1.20000 H93B 2 1.602645 0.544588 0.178479 11.00000 -1.20000 AFIX 0 C94 1 1.480464 0.509254 0.189357 11.00000 0.04073 0.04346 = 0.02220 -0.00366 -0.00437 -0.00279 AFIX 23 H94A 2 1.477783 0.526369 0.228752 11.00000 -1.20000 H94B 2 1.469584 0.458941 0.203081 11.00000 -1.20000 AFIX 0 C95 1 1.412100 0.554206 0.136828 11.00000 0.02771 0.02434 = 0.01924 -0.00216 0.00191 -0.00279 AFIX 23 H95A 2 1.400656 0.603215 0.139716 11.00000 -1.20000 H95B 2 1.356299 0.533084 0.141942 11.00000 -1.20000 AFIX 0 C96 1 1.638512 0.639179 -0.128960 11.00000 0.01658 0.01783 = 0.01896 -0.00438 -0.00188 0.00072 AFIX 13 H96 2 1.638309 0.590078 -0.132234 11.00000 -1.20000 AFIX 0 C97 1 1.697701 0.635279 -0.069108 11.00000 0.01944 0.04697 = 0.02397 -0.01107 -0.00665 0.00401 AFIX 23 H97A 2 1.668842 0.664767 -0.042754 11.00000 -1.20000 H97B 2 1.709464 0.585762 -0.040339 11.00000 -1.20000 AFIX 0 C98 1 1.782492 0.662850 -0.096872 11.00000 0.02698 0.07701 = 0.04764 -0.03252 0.00309 -0.01663 AFIX 23 H98A 2 1.833582 0.630907 -0.072961 11.00000 -1.20000 H98B 2 1.785344 0.710796 -0.092666 11.00000 -1.20000 AFIX 0 C99 1 1.782059 0.665157 -0.169564 11.00000 0.02114 0.04042 = 0.04021 -0.00663 0.00807 -0.00350 AFIX 23 H99A 2 1.816389 0.702331 -0.196118 11.00000 -1.20000 H99B 2 1.806284 0.618861 -0.174917 11.00000 -1.20000 AFIX 0 C100 1 1.685268 0.682468 -0.189518 11.00000 0.02331 0.03648 = 0.02488 0.00020 0.00641 0.00239 AFIX 23 H10C 2 1.673351 0.667984 -0.229075 11.00000 -1.20000 H10D 2 1.666180 0.733829 -0.198937 11.00000 -1.20000 AFIX 0 O1 3 0.706549 0.821965 0.452492 11.00000 0.01378 0.02479 = 0.01479 -0.00476 -0.00289 0.00036 O2 3 0.878084 0.817537 0.459580 11.00000 0.01636 0.01619 = 0.02161 -0.00425 0.00106 -0.00190 O3 3 1.008354 0.839580 0.377911 11.00000 0.01950 0.02243 = 0.01523 -0.00573 -0.00012 -0.00592 O4 3 0.886356 0.876261 0.284179 11.00000 0.01575 0.02258 = 0.02435 -0.00368 -0.00277 -0.00006 O5 3 0.722981 0.866689 0.323445 11.00000 0.01845 0.02570 = 0.01510 -0.00361 0.00054 -0.00367 O6 3 0.650363 0.749323 0.377774 11.00000 0.02172 0.01707 = 0.02837 -0.00898 -0.00301 -0.00278 O7 3 0.788511 0.796777 0.242777 11.00000 0.03812 0.01694 = 0.02067 -0.00468 0.00127 -0.00414 O8 3 1.010867 0.770937 0.288988 11.00000 0.02147 0.01768 = 0.02192 -0.00686 0.00268 -0.00374 O9 3 1.005534 0.714176 0.467429 11.00000 0.02087 0.01304 = 0.03281 -0.00748 0.00180 -0.00157 O10 3 0.802501 0.703327 0.518571 11.00000 0.02243 0.01247 = 0.02631 -0.00587 0.00133 -0.00435 O11 3 0.742392 0.630509 0.446164 11.00000 0.03836 0.01927 = 0.03048 -0.00230 -0.01918 -0.00455 O12 3 0.748607 0.672549 0.316466 11.00000 0.03125 0.02168 = 0.03806 -0.00810 0.01466 -0.00707 O13 3 0.905951 0.682846 0.270860 11.00000 0.01683 0.03289 = 0.05325 -0.02467 0.00044 -0.00388 O14 3 1.008134 0.645744 0.377258 11.00000 0.04198 0.02238 = 0.01840 -0.00250 0.00885 0.00223 O15 3 0.909817 0.609201 0.481474 11.00000 0.02383 0.01576 = 0.02049 -0.00494 0.00328 -0.00378 O16 3 1.410767 0.860809 -0.183207 11.00000 0.03014 0.02699 = 0.02113 -0.00446 -0.01225 -0.00111 O17 3 1.421563 0.827958 -0.053650 11.00000 0.02545 0.01991 = 0.02200 -0.00790 0.00512 -0.00682 O18 3 1.265829 0.804872 -0.006915 11.00000 0.01798 0.02023 = 0.02796 -0.00988 -0.00301 0.00033 O19 3 1.171711 0.826606 -0.115416 11.00000 0.02980 0.02253 = 0.01474 -0.00313 0.00108 0.00095 O20 3 1.249592 0.875969 -0.228124 11.00000 0.01871 0.01954 = 0.02169 -0.00101 0.00283 -0.00184 O21 3 1.371717 0.793745 -0.267870 11.00000 0.02525 0.01465 = 0.02248 -0.00540 0.00212 -0.00296 O22 3 1.162624 0.764625 -0.208291 11.00000 0.02558 0.02071 = 0.02478 -0.00810 -0.00271 -0.00151 O23 3 1.181989 0.703008 -0.022949 11.00000 0.02127 0.01598 = 0.02469 -0.00509 -0.00018 -0.00313 O24 3 1.392693 0.698162 0.013300 11.00000 0.02487 0.01668 = 0.02415 -0.00725 -0.00126 0.00037 O25 3 1.525095 0.755781 -0.116806 11.00000 0.02025 0.01746 = 0.02458 -0.00729 -0.00088 -0.00112 O26 3 1.304470 0.675899 -0.208695 11.00000 0.01765 0.02338 = 0.02854 -0.00618 0.00073 -0.00604 O27 3 1.190675 0.639997 -0.116644 11.00000 0.02591 0.03003 = 0.01430 -0.00331 -0.00130 -0.01056 O28 3 1.313773 0.604789 -0.023360 11.00000 0.01564 0.02210 = 0.02183 -0.00595 -0.00143 -0.00080 O29 3 1.473675 0.629139 -0.063512 11.00000 0.02069 0.02081 = 0.01773 -0.00360 0.00186 -0.00118 O30 3 1.472531 0.683208 -0.192564 11.00000 0.01722 0.02939 = 0.01619 -0.00774 -0.00356 0.00019 SI1 4 0.661291 0.827794 0.382128 11.00000 0.01396 0.01544 = 0.01448 -0.00394 -0.00144 -0.00161 SI2 4 0.792858 0.788728 0.499764 11.00000 0.01430 0.01296 = 0.01393 -0.00418 -0.00158 -0.00182 SI3 4 0.982667 0.799043 0.452863 11.00000 0.01420 0.01259 = 0.01646 -0.00447 0.00012 -0.00186 SI4 4 0.988653 0.847574 0.301256 11.00000 0.01423 0.01385 = 0.01432 -0.00210 0.00030 -0.00174 SI5 4 0.788112 0.869367 0.262381 11.00000 0.01610 0.01567 = 0.01437 -0.00257 -0.00066 -0.00106 SI6 4 0.686587 0.669407 0.378693 11.00000 0.01795 0.01480 = 0.01892 -0.00479 -0.00333 -0.00362 SI7 4 0.811268 0.627384 0.504178 11.00000 0.01826 0.01204 = 0.01757 -0.00256 -0.00314 -0.00280 SI8 4 1.002110 0.638005 0.455413 11.00000 0.02125 0.01201 = 0.01878 -0.00353 0.00466 -0.00102 SI9 4 1.000606 0.688536 0.299824 11.00000 0.01897 0.01492 = 0.01781 -0.00495 0.00351 -0.00082 SI10 4 0.804125 0.711855 0.254801 11.00000 0.02364 0.01657 = 0.01502 -0.00622 -0.00111 -0.00261 SI11 4 1.351318 0.866174 -0.247260 11.00000 0.01520 0.01443 = 0.01505 -0.00284 -0.00225 -0.00124 SI12 4 1.165011 0.839789 -0.193988 11.00000 0.01587 0.01627 = 0.01473 -0.00222 0.00027 0.00065 SI13 4 1.177406 0.787765 -0.036867 11.00000 0.01548 0.01507 = 0.01524 -0.00332 -0.00004 0.00001 SI14 4 1.369539 0.781301 0.007206 11.00000 0.01756 0.01598 = 0.01485 -0.00510 -0.00348 -0.00016 SI15 4 1.476628 0.833639 -0.120102 11.00000 0.01595 0.01573 = 0.01543 -0.00457 -0.00313 -0.00230 SI16 4 1.390502 0.708073 -0.244598 11.00000 0.01496 0.01539 = 0.01457 -0.00466 -0.00170 -0.00141 SI17 4 1.201355 0.681816 -0.193705 11.00000 0.01626 0.01899 = 0.01504 -0.00434 -0.00067 -0.00479 SI18 4 1.210365 0.629115 -0.039547 11.00000 0.01573 0.01531 = 0.01437 -0.00254 -0.00009 -0.00298 SI19 4 1.407356 0.623163 -0.002488 11.00000 0.01650 0.01442 = 0.01503 -0.00258 -0.00062 0.00039 SI20 4 1.523799 0.677464 -0.124970 11.00000 0.01375 0.01603 = 0.01452 -0.00413 -0.00115 0.00052 HKLF 4 REM 02SRC071 in P-1 REM R1 = 0.0556 for 18374 Fo > 4sig(Fo) and 0.0967 for all 27468 data REM 1381 parameters refined using 0 restraints END WGHT 0.0659 6.4722 REM Highest difference peak 1.516, deepest hole -0.883, 1-sigma level 0.084 Q1 1 0.7104 0.7310 0.1352 11.00000 0.05 1.52 Q2 1 0.7391 0.9424 0.0750 11.00000 0.05 1.09 Q3 1 0.6991 0.7041 0.0821 11.00000 0.05 0.80 Q4 1 1.5362 0.8095 0.1400 11.00000 0.05 0.80 Q5 1 0.7919 0.5788 0.1460 11.00000 0.05 0.76 Q6 1 1.4122 0.7618 0.1401 11.00000 0.05 0.70 Q7 1 0.8206 0.6946 0.1716 11.00000 0.05 0.64 Q8 1 0.7733 0.5835 0.2199 11.00000 0.05 0.52 Q9 1 1.4552 0.8088 0.1747 11.00000 0.05 0.51 Q10 1 1.2023 0.9387 0.2237 11.00000 0.05 0.47