TITL 02SOT126 in P2(1)/c CELL 0.71073 18.9979 22.1130 17.9782 90.000 91.571 90.000 ZERR 8.00 0.0013 0.0011 0.0010 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O F UNIT 288 384 56 80 8 SHEL 7 0.9 OMIT 1 5 5 OMIT 0 2 4 OMIT 3 5 1 OMIT -3 7 9 HTAB HTAB N1 F1 HTAB N4 F2 HTAB N7 F2 HTAB N10 F1 TEMP -153 SIZE 0.2 0.15 0.05 MERG 2 FMAP 2 ACTA PLAN 20 BOND L.S. 4 WGHT 0.200000 FVAR 0.11446 MOLE 1 F1 5 0.279868 0.523080 0.647135 11.00000 0.05300 0.06025 = 0.06310 0.00343 -0.00024 -0.00177 F2 5 0.253876 0.438286 0.822672 11.00000 0.07793 0.05806 = 0.07054 0.00962 0.00774 -0.00571 MOLE 2 N1 3 0.142307 0.531141 0.664168 11.00000 0.05316 0.06037 = 0.06005 -0.00187 0.00600 -0.00245 AFIX 43 H1 2 0.188507 0.533320 0.662840 11.00000 -1.20000 AFIX 0 N2 3 -0.065407 0.432174 0.548291 11.00000 0.08732 0.08810 = 0.08512 0.01299 -0.01958 -0.01970 N3 3 0.169500 0.367762 0.491136 11.00000 0.07971 0.07081 = 0.06636 -0.00256 -0.00409 -0.01548 N4 3 0.349900 0.521871 0.863332 11.00000 0.06466 0.07186 = 0.05000 -0.00363 0.00997 -0.00392 AFIX 43 H4 2 0.315322 0.498302 0.847449 11.00000 -1.20000 AFIX 0 N5 3 0.494611 0.342565 0.835517 11.00000 0.11438 0.06100 = 0.07070 -0.00089 0.01844 0.00105 N6 3 0.601109 0.526530 0.935456 11.00000 0.07983 0.08393 = 0.08141 -0.00829 0.01899 0.00123 O1 4 0.045570 0.576167 0.712188 11.00000 0.06626 0.08153 = 0.10033 -0.00909 0.00867 0.01414 O2 4 -0.102709 0.467288 0.583298 11.00000 0.08047 0.12043 = 0.09867 -0.00196 -0.00169 -0.01069 O3 4 -0.088372 0.395335 0.507583 11.00000 0.07712 0.10088 = 0.13237 -0.00373 -0.02353 -0.03625 O4 4 0.146616 0.331608 0.448227 11.00000 0.11600 0.07551 = 0.10153 -0.03905 0.00489 -0.02666 O5 4 0.234146 0.370569 0.507220 11.00000 0.09263 0.08575 = 0.08913 -0.01848 0.01043 0.00893 O6 4 0.375236 0.616184 0.903139 11.00000 0.08059 0.06703 = 0.09077 -0.02684 -0.00745 0.00005 O7 4 0.439604 0.314798 0.817348 11.00000 0.12233 0.06679 = 0.10578 -0.01182 -0.01493 -0.01248 O8 4 0.554507 0.320946 0.835240 11.00000 0.10176 0.07028 = 0.10541 -0.01490 0.02054 0.01603 O9 4 0.654612 0.497897 0.949905 11.00000 0.07354 0.09948 = 0.11537 -0.00760 0.00058 0.01312 O10 4 0.595188 0.581959 0.946069 11.00000 0.08082 0.07844 = 0.13733 -0.01944 0.00110 -0.00464 C1 1 0.222648 0.574079 0.794049 11.00000 0.05573 0.04146 = 0.06678 0.01053 0.01574 0.01070 AFIX 43 H1A 2 0.238914 0.537485 0.772817 11.00000 -1.20000 AFIX 0 C2 1 0.262846 0.602966 0.848071 11.00000 0.07939 0.04893 = 0.05002 -0.01158 0.00799 0.00487 C3 1 0.240764 0.655892 0.877643 11.00000 0.07170 0.07912 = 0.07530 -0.00214 0.00073 -0.00370 AFIX 43 H3 2 0.269799 0.676070 0.913636 11.00000 -1.20000 AFIX 0 C4 1 0.175016 0.681574 0.855671 11.00000 0.10421 0.05717 = 0.08217 -0.02291 0.00639 0.00139 AFIX 43 H4A 2 0.160051 0.718637 0.876782 11.00000 -1.20000 AFIX 0 C5 1 0.132259 0.651652 0.802382 11.00000 0.08804 0.06938 = 0.07400 0.00073 0.01585 0.00529 AFIX 43 H5 2 0.087086 0.666784 0.788074 11.00000 -1.20000 AFIX 0 C6 1 0.159215 0.597956 0.770796 11.00000 0.09324 0.04281 = 0.05984 0.00088 0.03521 -0.00545 C7 1 0.110686 0.568273 0.712887 11.00000 0.08873 0.04186 = 0.07118 0.00090 0.00608 0.00050 C8 1 0.109758 0.489858 0.615900 11.00000 0.06067 0.04554 = 0.05974 0.01318 -0.00601 -0.01695 C9 1 0.036200 0.484328 0.604369 11.00000 0.05825 0.06685 = 0.06498 0.01136 0.00570 -0.00620 AFIX 43 H9 2 0.004644 0.510481 0.628879 11.00000 -1.20000 AFIX 0 C10 1 0.012130 0.441176 0.557904 11.00000 0.04475 0.07724 = 0.08735 0.01107 -0.02083 -0.01727 C11 1 0.053011 0.401872 0.518518 11.00000 0.10804 0.06233 = 0.05493 -0.00141 0.00827 -0.01356 AFIX 43 H11 2 0.033652 0.372006 0.485946 11.00000 -1.20000 AFIX 0 C12 1 0.124698 0.409494 0.530329 11.00000 0.07518 0.06217 = 0.07212 0.00336 0.00604 -0.00707 C13 1 0.153356 0.451556 0.576119 11.00000 0.05043 0.06191 = 0.06055 -0.00357 0.00041 -0.00413 AFIX 43 H13 2 0.203080 0.455133 0.581312 11.00000 -1.20000 AFIX 0 C14 1 0.333805 0.580214 0.874404 11.00000 0.08074 0.04660 = 0.06966 -0.00860 0.01151 -0.00569 C15 1 0.415228 0.494724 0.874244 11.00000 0.04453 0.07245 = 0.05337 0.00059 0.01077 0.01313 C16 1 0.475329 0.523642 0.901754 11.00000 0.06329 0.07336 = 0.06448 -0.00758 0.01865 -0.00692 AFIX 43 H16 2 0.472556 0.564811 0.916490 11.00000 -1.20000 AFIX 0 C17 1 0.537788 0.494425 0.908025 11.00000 0.05294 0.05041 = 0.06318 -0.00799 0.00558 0.00354 C18 1 0.547097 0.437244 0.886669 11.00000 0.06369 0.08462 = 0.06278 0.01056 0.00361 0.01123 AFIX 43 H18 2 0.592040 0.418453 0.890028 11.00000 -1.20000 AFIX 0 C19 1 0.486920 0.405763 0.858732 11.00000 0.09499 0.05087 = 0.05019 0.00268 0.00432 0.00421 C20 1 0.419550 0.433779 0.852861 11.00000 0.07865 0.06088 = 0.05732 0.00032 0.00281 -0.00134 AFIX 43 H20 2 0.379219 0.412173 0.835228 11.00000 -1.20000 AFIX 0 MOLE 3 N7 3 0.184367 0.370000 0.729454 11.00000 0.05312 0.05198 = 0.07246 0.00852 0.00522 0.00068 AFIX 43 H7 2 0.213255 0.392452 0.756789 11.00000 -1.20000 AFIX 0 N8 3 -0.062264 0.320383 0.669830 11.00000 0.06625 0.06742 = 0.10020 -0.01309 0.00043 -0.01020 N9 3 0.000168 0.491175 0.828848 11.00000 0.08885 0.10838 = 0.12565 0.00499 0.04197 0.02473 N10 3 0.410974 0.497330 0.680624 11.00000 0.04582 0.05458 = 0.05881 -0.00893 0.00469 -0.01205 AFIX 43 H10 2 0.365287 0.498641 0.671282 11.00000 -1.20000 AFIX 0 N11 3 0.387747 0.707332 0.747990 11.00000 0.08172 0.05203 = 0.08619 0.00922 0.01208 0.00329 N12 3 0.616083 0.608527 0.775574 11.00000 0.05341 0.06075 = 0.13282 -0.00755 -0.00616 -0.01165 O11 4 0.177095 0.291915 0.647583 11.00000 0.06287 0.06171 = 0.09666 -0.01003 -0.00956 -0.00677 O12 4 -0.043485 0.281222 0.628147 11.00000 0.08326 0.12669 = 0.14800 -0.04014 -0.00109 -0.02417 O13 4 -0.125402 0.330096 0.679890 11.00000 0.07050 0.11258 = 0.18889 0.01743 0.00774 -0.00123 O14 4 -0.064936 0.508278 0.817882 11.00000 0.09825 0.11581 = 0.12463 -0.01846 0.02620 0.01436 O15 4 0.041804 0.516222 0.872369 11.00000 0.09475 0.11521 = 0.11029 -0.05258 0.00637 -0.00918 O16 4 0.506966 0.437435 0.673023 11.00000 0.04626 0.07076 = 0.08525 -0.01668 0.01544 -0.00569 O17 4 0.330723 0.711239 0.714221 11.00000 0.09300 0.06500 = 0.14230 -0.00132 -0.01383 0.02115 O18 4 0.408400 0.746812 0.792760 11.00000 0.09821 0.05400 = 0.08499 -0.00525 0.01237 0.00740 O19 4 0.642027 0.656033 0.794720 11.00000 0.08089 0.06850 = 0.17680 -0.00763 -0.02808 -0.01845 O20 4 0.648678 0.560114 0.777341 11.00000 0.07353 0.07974 = 0.18897 -0.03086 -0.03020 0.01310 C21 1 0.326823 0.388149 0.679902 11.00000 0.06143 0.04344 = 0.05371 -0.00118 0.00422 -0.00133 AFIX 43 H21 2 0.304305 0.423631 0.697191 11.00000 -1.20000 AFIX 0 C22 1 0.398232 0.389093 0.662611 11.00000 0.05389 0.05179 = 0.04870 -0.00740 0.00864 -0.00979 C23 1 0.430926 0.336531 0.640344 11.00000 0.04891 0.05018 = 0.07243 -0.00152 0.01292 0.00085 AFIX 43 H23 2 0.479626 0.337023 0.629693 11.00000 -1.20000 AFIX 0 C24 1 0.393452 0.283550 0.633506 11.00000 0.06284 0.04997 = 0.08413 -0.00698 -0.00378 0.00376 AFIX 43 H24 2 0.416645 0.247441 0.619362 11.00000 -1.20000 AFIX 0 C25 1 0.322546 0.282548 0.647038 11.00000 0.06395 0.04763 = 0.07791 -0.00787 -0.00645 -0.00141 AFIX 43 H25 2 0.296367 0.246330 0.639713 11.00000 -1.20000 AFIX 0 C26 1 0.289365 0.334394 0.671353 11.00000 0.05117 0.05442 = 0.05689 0.00562 0.00419 -0.00262 C27 1 0.212899 0.330646 0.682621 11.00000 0.06400 0.04260 = 0.06411 0.00032 -0.00340 0.00477 C28 1 0.110807 0.378385 0.738510 11.00000 0.06343 0.05164 = 0.07531 0.01956 0.00165 0.00869 C29 1 0.090131 0.426722 0.783065 11.00000 0.07557 0.05487 = 0.08377 -0.00106 0.02274 -0.00917 AFIX 43 H29 2 0.123950 0.450469 0.809792 11.00000 -1.20000 AFIX 0 C30 1 0.018780 0.438907 0.787022 11.00000 0.08068 0.05203 = 0.07413 -0.00509 0.01807 0.01309 C31 1 -0.031787 0.403530 0.751644 11.00000 0.06383 0.08464 = 0.10832 0.01028 0.01058 -0.02048 AFIX 43 H31 2 -0.080404 0.411575 0.757785 11.00000 -1.20000 AFIX 0 C32 1 -0.011188 0.357306 0.708165 11.00000 0.10339 0.05880 = 0.08938 -0.00827 -0.00841 -0.00207 C33 1 0.061259 0.342511 0.699984 11.00000 0.04076 0.05991 = 0.11071 0.00837 0.00348 -0.01205 AFIX 43 H33 2 0.075294 0.309699 0.669671 11.00000 -1.20000 AFIX 0 C34 1 0.444348 0.442649 0.671560 11.00000 0.04159 0.04802 = 0.05913 -0.00449 0.01676 0.00196 C35 1 0.444392 0.551479 0.703753 11.00000 0.06461 0.04920 = 0.04656 0.00020 0.01450 0.00506 C36 1 0.515599 0.555025 0.725105 11.00000 0.04180 0.05676 = 0.06516 -0.01457 0.00393 -0.00863 AFIX 43 H36 2 0.544905 0.520315 0.722599 11.00000 -1.20000 AFIX 0 C37 1 0.542355 0.608532 0.749420 11.00000 0.05443 0.05805 = 0.07943 -0.00041 0.00061 -0.00738 C38 1 0.501453 0.659168 0.757894 11.00000 0.08430 0.05266 = 0.06666 -0.00281 0.00724 -0.00685 AFIX 43 H38 2 0.520662 0.695942 0.776745 11.00000 -1.20000 AFIX 0 C39 1 0.431810 0.654067 0.737894 11.00000 0.03570 0.06198 = 0.06282 -0.00478 -0.00938 0.00239 C40 1 0.402254 0.602322 0.709095 11.00000 0.05329 0.06036 = 0.05610 -0.00304 -0.00452 -0.01751 AFIX 43 H40 2 0.354160 0.601339 0.693217 11.00000 -1.20000 AFIX 0 MOLE 4 N13 3 0.324032 0.625864 0.452218 11.00000 0.05210 0.05286 = 0.04940 0.00498 0.00363 -0.00035 C41 1 0.336337 0.628743 0.371368 11.00000 0.06346 0.05763 = 0.05823 0.01132 0.00108 -0.00024 AFIX 23 H41A 2 0.384226 0.613092 0.362619 11.00000 -1.20000 H41B 2 0.335615 0.671768 0.356140 11.00000 -1.20000 AFIX 0 C42 1 0.285031 0.594619 0.321326 11.00000 0.06756 0.07901 = 0.06520 0.01010 -0.00742 0.00462 AFIX 23 H42A 2 0.236284 0.605818 0.333739 11.00000 -1.20000 H42B 2 0.290718 0.550633 0.329810 11.00000 -1.20000 AFIX 0 C43 1 0.297164 0.608807 0.240389 11.00000 0.07429 0.16496 = 0.06340 -0.01121 -0.00890 -0.02955 AFIX 23 H43A 2 0.292141 0.652981 0.233024 11.00000 -1.20000 H43B 2 0.346265 0.597910 0.229065 11.00000 -1.20000 AFIX 0 C44 1 0.251535 0.579058 0.188932 11.00000 0.11717 0.14368 = 0.09949 -0.00489 -0.00127 0.00078 AFIX 137 H44A 2 0.261783 0.535623 0.189333 11.00000 -1.50000 H44B 2 0.258568 0.595276 0.138954 11.00000 -1.50000 H44C 2 0.202602 0.585640 0.202818 11.00000 -1.50000 AFIX 0 C45 1 0.388231 0.651652 0.494059 11.00000 0.04474 0.06395 = 0.07652 -0.00447 -0.00562 0.01017 AFIX 23 H45A 2 0.382089 0.645402 0.548022 11.00000 -1.20000 H45B 2 0.430264 0.628398 0.479697 11.00000 -1.20000 AFIX 0 C46 1 0.402305 0.718661 0.480594 11.00000 0.08133 0.05498 = 0.08235 0.01437 -0.00276 0.00093 AFIX 23 H46A 2 0.364630 0.743042 0.502937 11.00000 -1.20000 H46B 2 0.401498 0.726710 0.426408 11.00000 -1.20000 AFIX 0 C47 1 0.474298 0.737712 0.514781 11.00000 0.05856 0.06763 = 0.09471 -0.01089 -0.00210 0.00757 AFIX 23 H47A 2 0.473022 0.735060 0.569697 11.00000 -1.20000 H47B 2 0.511305 0.709886 0.497609 11.00000 -1.20000 AFIX 0 C48 1 0.491691 0.801653 0.492166 11.00000 0.06956 0.05914 = 0.09701 -0.00072 -0.00855 0.00520 AFIX 137 H48A 2 0.488177 0.805182 0.437853 11.00000 -1.50000 H48B 2 0.539720 0.811567 0.509330 11.00000 -1.50000 H48C 2 0.458463 0.829700 0.514640 11.00000 -1.50000 AFIX 0 C49 1 0.312588 0.562137 0.478202 11.00000 0.08330 0.04447 = 0.06559 0.01395 0.00810 0.00563 AFIX 23 H49A 2 0.302451 0.562868 0.531917 11.00000 -1.20000 H49B 2 0.270682 0.545384 0.451527 11.00000 -1.20000 AFIX 0 C50 1 0.374056 0.520871 0.466300 11.00000 0.09406 0.06262 = 0.06789 0.00438 0.01751 0.00793 AFIX 23 H50A 2 0.392855 0.528331 0.416309 11.00000 -1.20000 H50B 2 0.411819 0.530154 0.503599 11.00000 -1.20000 AFIX 0 C51 1 0.354381 0.457007 0.472560 11.00000 0.09291 0.06363 = 0.09006 0.01031 -0.00128 0.00223 AFIX 23 H51A 2 0.317291 0.448331 0.434290 11.00000 -1.20000 H51B 2 0.333377 0.450828 0.521775 11.00000 -1.20000 AFIX 0 C52 1 0.411134 0.412552 0.464428 11.00000 0.11113 0.07665 = 0.11051 0.01522 0.00639 0.01970 AFIX 137 H52A 2 0.424987 0.411145 0.412349 11.00000 -1.50000 H52B 2 0.394517 0.372558 0.479547 11.00000 -1.50000 H52C 2 0.451751 0.424303 0.495964 11.00000 -1.50000 AFIX 0 C53 1 0.258255 0.663644 0.468251 11.00000 0.04333 0.05935 = 0.07005 0.00422 0.00353 0.00707 AFIX 23 H53A 2 0.263937 0.703959 0.445232 11.00000 -1.20000 H53B 2 0.217139 0.644050 0.443287 11.00000 -1.20000 AFIX 0 C54 1 0.241998 0.672489 0.548121 11.00000 0.07958 0.07117 = 0.08206 0.00375 0.00466 0.01066 AFIX 23 H54A 2 0.286044 0.680963 0.576946 11.00000 -1.20000 H54B 2 0.221088 0.635029 0.568048 11.00000 -1.20000 AFIX 0 C55 1 0.191657 0.723974 0.556770 11.00000 0.09149 0.12021 = 0.08712 0.00096 0.02855 0.03130 AFIX 23 H55A 2 0.213801 0.761319 0.538039 11.00000 -1.20000 H55B 2 0.149048 0.716024 0.525354 11.00000 -1.20000 AFIX 0 C56 1 0.169907 0.734545 0.634507 11.00000 0.12573 0.20997 = 0.10468 -0.03527 -0.03236 0.08596 AFIX 137 H56A 2 0.136417 0.703176 0.648740 11.00000 -1.50000 H56B 2 0.147546 0.774345 0.637985 11.00000 -1.50000 H56C 2 0.211421 0.733084 0.668037 11.00000 -1.50000 AFIX 0 MOLE 5 N14 3 0.843476 0.633824 0.975401 11.00000 0.06706 0.06620 = 0.08366 0.02534 0.02682 0.01688 C57 1 0.781328 0.677613 0.987106 11.00000 0.05442 0.05764 = 0.09095 0.01530 0.01834 0.01158 AFIX 23 H57A 2 0.791233 0.715559 0.960109 11.00000 -1.20000 H57B 2 0.738643 0.659525 0.963413 11.00000 -1.20000 AFIX 0 C58 1 0.765126 0.693158 1.062673 11.00000 0.06246 0.06997 = 0.07121 0.01621 0.01061 0.00737 AFIX 23 H58A 2 0.805638 0.714772 1.086080 11.00000 -1.20000 H58B 2 0.757227 0.655705 1.091436 11.00000 -1.20000 AFIX 0 C59 1 0.700304 0.732687 1.065333 11.00000 0.06451 0.07614 = 0.07871 0.00129 0.01703 0.00673 AFIX 23 H59A 2 0.658380 0.707801 1.052533 11.00000 -1.20000 H59B 2 0.703727 0.764679 1.027081 11.00000 -1.20000 AFIX 0 C60 1 0.689577 0.762977 1.142125 11.00000 0.09013 0.13331 = 0.09148 -0.00335 0.01467 0.00316 AFIX 137 H60A 2 0.679115 0.731870 1.179042 11.00000 -1.50000 H60B 2 0.650262 0.791596 1.138230 11.00000 -1.50000 H60C 2 0.732585 0.784580 1.157564 11.00000 -1.50000 AFIX 0 C61 1 0.905569 0.651752 1.026264 11.00000 0.05504 0.09941 = 0.09663 0.01365 -0.00417 0.01200 AFIX 23 H61A 2 0.889039 0.654141 1.077927 11.00000 -1.20000 H61B 2 0.941403 0.619302 1.024758 11.00000 -1.20000 AFIX 0 C62 1 0.940338 0.710832 1.007478 11.00000 0.08886 0.06934 = 0.18785 0.01000 0.02460 -0.00664 AFIX 23 H62A 2 0.904647 0.743458 1.005650 11.00000 -1.20000 H62B 2 0.961373 0.707883 0.957833 11.00000 -1.20000 AFIX 0 C63 1 0.998226 0.726327 1.066375 11.00000 0.07679 0.11337 = 0.16526 -0.00429 -0.01834 -0.01468 AFIX 23 H63A 2 1.028853 0.690524 1.074070 11.00000 -1.20000 H63B 2 1.027710 0.759424 1.047100 11.00000 -1.20000 AFIX 0 C64 1 0.970905 0.744496 1.137184 11.00000 0.13923 0.22734 = 0.11540 0.06085 -0.01409 0.00759 AFIX 137 H64A 2 0.952579 0.785839 1.133374 11.00000 -1.50000 H64B 2 1.008693 0.742958 1.175353 11.00000 -1.50000 H64C 2 0.932912 0.717014 1.150851 11.00000 -1.50000 AFIX 0 C65 1 0.818797 0.572130 0.997076 11.00000 0.09811 0.05406 = 0.07972 0.02921 0.02143 0.00061 AFIX 23 H65A 2 0.807822 0.572775 1.050585 11.00000 -1.20000 H65B 2 0.774453 0.563273 0.968968 11.00000 -1.20000 AFIX 0 C66 1 0.869294 0.521880 0.984182 11.00000 0.08117 0.07763 = 0.08624 0.03234 0.00924 0.01394 AFIX 23 H66A 2 0.883145 0.522600 0.931504 11.00000 -1.20000 H66B 2 0.912262 0.528470 1.015536 11.00000 -1.20000 AFIX 0 C67 1 0.839397 0.461112 1.001479 11.00000 0.10839 0.06714 = 0.09085 0.01465 0.00705 0.00107 AFIX 23 H67A 2 0.792906 0.457390 0.975644 11.00000 -1.20000 H67B 2 0.831522 0.458957 1.055621 11.00000 -1.20000 AFIX 0 C68 1 0.883814 0.408265 0.980085 11.00000 0.15007 0.07488 = 0.09710 0.00781 -0.00635 0.03635 AFIX 137 H68A 2 0.886915 0.406679 0.925798 11.00000 -1.50000 H68B 2 0.862448 0.370836 0.997974 11.00000 -1.50000 H68C 2 0.931142 0.412703 1.002487 11.00000 -1.50000 AFIX 0 C69 1 0.864602 0.637437 0.896587 11.00000 0.08839 0.06311 = 0.10270 0.01469 0.04145 0.01092 AFIX 23 H69A 2 0.873039 0.680522 0.884811 11.00000 -1.20000 H69B 2 0.910175 0.616151 0.892478 11.00000 -1.20000 AFIX 0 C70 1 0.815475 0.612682 0.838277 11.00000 0.10033 0.08770 = 0.07172 0.02876 0.00455 0.00987 AFIX 23 H70A 2 0.769304 0.633272 0.840465 11.00000 -1.20000 H70B 2 0.808130 0.568900 0.846555 11.00000 -1.20000 AFIX 0 C71 1 0.847198 0.622913 0.763077 11.00000 0.17059 0.09860 = 0.09809 0.02482 0.04014 0.02260 AFIX 23 H71A 2 0.897654 0.611674 0.765298 11.00000 -1.20000 H71B 2 0.843709 0.666270 0.749751 11.00000 -1.20000 AFIX 0 C72 1 0.808626 0.584956 0.703795 11.00000 0.20979 0.17392 = 0.06672 0.02707 -0.01833 -0.03876 AFIX 137 H72A 2 0.817911 0.541981 0.713072 11.00000 -1.50000 H72B 2 0.825330 0.595956 0.654509 11.00000 -1.50000 H72C 2 0.757898 0.592586 0.705779 11.00000 -1.50000 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 02SOT126 in P2(1)/c REM R1 = 0.1121 for 4256 Fo > 4sig(Fo) and 0.2200 for all 9304 data REM 981 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.574, deepest hole -0.331, 1-sigma level 0.096 Q1 1 -0.1124 0.3704 0.7464 11.00000 0.05 0.57 Q2 1 0.2205 0.4762 0.8470 11.00000 0.05 0.52 Q3 1 0.2541 0.5549 0.6782 11.00000 0.05 0.49 Q4 1 0.0846 0.5265 0.9239 11.00000 0.05 0.49 Q5 1 0.2195 0.7721 0.5895 11.00000 0.05 0.44 Q6 1 0.8018 0.6185 0.9323 11.00000 0.05 0.41 Q7 1 -0.0258 0.5064 0.9005 11.00000 0.05 0.41 Q8 1 0.0137 0.3454 0.7612 11.00000 0.05 0.39 Q9 1 0.3180 0.4224 0.7159 11.00000 0.05 0.39 Q10 1 0.1166 0.3885 0.8010 11.00000 0.05 0.37 Q11 1 0.1601 0.2855 0.7766 11.00000 0.05 0.37 Q12 1 0.0506 0.6687 0.6618 11.00000 0.05 0.36 Q13 1 0.0527 0.3554 0.7568 11.00000 0.05 0.36 Q14 1 0.4864 0.5698 0.9394 11.00000 0.05 0.35 Q15 1 0.8812 0.6407 0.9621 11.00000 0.05 0.34 Q16 1 0.0508 0.4453 0.8428 11.00000 0.05 0.34 Q17 1 0.1308 0.6173 0.8189 11.00000 0.05 0.33 Q18 1 0.4448 0.4277 0.7839 11.00000 0.05 0.33 Q19 1 0.1624 0.4720 0.6268 11.00000 0.05 0.33 Q20 1 0.9995 0.8205 1.1553 11.00000 0.05 0.33