TITL 0SRC128 in C2/c CELL 0.71073 29.4892 10.7143 34.1321 90 97.653 90 ZERR 4 0.0005 0.0002 0.0006 0 0.004 0 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H N F P S CL CU O UNIT 280 296 16 48 24 24 8 12 48 FVAR 0.30208 C1 1 0.602315 0.619211 0.333928 11.00000 0.03268 0.03830 = 0.01418 -0.00262 0.00382 0.00077 C2 1 0.582224 0.421125 0.320760 11.00000 0.02989 0.02386 = 0.02398 0.00018 0.00295 0.00358 C3 1 0.571672 0.298538 0.327207 11.00000 0.04917 0.03225 = 0.01833 0.00596 0.00342 0.00221 AFIX 43 H3 2 0.570323 0.270310 0.353412 11.00000 -1.20000 AFIX 0 C4 1 0.562998 0.215803 0.296038 11.00000 0.07161 0.02888 = 0.03034 0.00221 -0.00840 0.00630 AFIX 43 H4 2 0.555822 0.131162 0.300780 11.00000 -1.20000 AFIX 0 C5 1 0.564848 0.257306 0.257747 11.00000 0.07548 0.03103 = 0.02834 -0.00379 0.00536 0.00911 C6 1 0.574300 0.381400 0.249791 11.00000 0.04819 0.05383 = 0.02084 0.00301 0.00291 0.00459 AFIX 43 H6 2 0.574621 0.409874 0.223470 11.00000 -1.20000 AFIX 0 C7 1 0.583232 0.461916 0.281724 11.00000 0.03869 0.03737 = 0.01655 0.00173 0.00058 0.01264 C8 1 0.546355 0.822874 0.469235 11.00000 0.04687 0.01237 = 0.03934 -0.00024 0.01599 0.00195 AFIX 33 H8A 2 0.515881 0.788432 0.460576 11.00000 -1.50000 H8B 2 0.553795 0.885246 0.450079 11.00000 -1.50000 H8C 2 0.546698 0.862239 0.495190 11.00000 -1.50000 AFIX 0 C9 1 0.637229 0.790041 0.489903 11.00000 0.05190 0.04339 = 0.04329 -0.01736 0.00194 -0.00538 AFIX 33 H9A 2 0.664106 0.735362 0.493385 11.00000 -1.50000 H9B 2 0.633368 0.828784 0.515257 11.00000 -1.50000 H9C 2 0.641487 0.855180 0.470569 11.00000 -1.50000 AFIX 0 C10 1 0.737024 0.578118 0.440515 11.00000 0.03657 0.04777 = 0.06245 -0.00389 0.00048 -0.01918 AFIX 33 H10A 2 0.727562 0.664152 0.434006 11.00000 -1.50000 H10B 2 0.749356 0.540485 0.417990 11.00000 -1.50000 H10C 2 0.760622 0.578056 0.463628 11.00000 -1.50000 AFIX 0 C11 1 0.715293 0.343221 0.460106 11.00000 0.02700 0.03484 = 0.05880 0.00288 -0.01182 0.01643 AFIX 33 H11A 2 0.692686 0.282371 0.466713 11.00000 -1.50000 H11B 2 0.740101 0.349954 0.482161 11.00000 -1.50000 H11C 2 0.727796 0.315770 0.436336 11.00000 -1.50000 AFIX 0 C12 1 0.469944 0.632059 0.370683 11.00000 0.02874 0.01977 = 0.01910 -0.00131 0.00125 -0.00663 C13 1 0.440547 0.728997 0.377572 11.00000 0.04281 0.01967 = 0.01675 -0.00013 0.00267 -0.00067 AFIX 43 H13 2 0.430102 0.737131 0.402603 11.00000 -1.20000 AFIX 0 C14 1 0.426706 0.813176 0.347741 11.00000 0.02371 0.02409 = 0.03634 0.00395 -0.00100 0.00222 AFIX 43 H14 2 0.406118 0.878125 0.352318 11.00000 -1.20000 AFIX 0 C15 1 0.442159 0.804878 0.311444 11.00000 0.02551 0.04262 = 0.02575 0.01422 -0.01247 -0.00345 AFIX 43 H15 2 0.432690 0.864041 0.291275 11.00000 -1.20000 AFIX 0 C16 1 0.471675 0.709047 0.304844 11.00000 0.03207 0.07229 = 0.02130 0.00848 0.00170 0.01106 AFIX 43 H16 2 0.482775 0.702436 0.280044 11.00000 -1.20000 AFIX 0 C17 1 0.484876 0.623949 0.333931 11.00000 0.03107 0.04314 = 0.02507 0.00468 0.00095 0.01091 AFIX 43 H17 2 0.504725 0.557750 0.328867 11.00000 -1.20000 AFIX 0 C18 1 0.437242 0.409181 0.401830 11.00000 0.01938 0.02867 = 0.02779 0.00510 0.00251 0.00683 C19 1 0.431593 0.315117 0.373296 11.00000 0.02888 0.03078 = 0.03210 -0.00445 -0.00220 -0.00363 AFIX 43 H19 2 0.454698 0.302077 0.356810 11.00000 -1.20000 AFIX 0 C20 1 0.392832 0.240318 0.368584 11.00000 0.03766 0.03559 = 0.05328 -0.00180 -0.00729 -0.00490 AFIX 43 H20 2 0.390125 0.174227 0.349863 11.00000 -1.20000 AFIX 0 C21 1 0.358935 0.261987 0.390775 11.00000 0.02314 0.05392 = 0.07488 0.00537 -0.00506 -0.00664 AFIX 43 H21 2 0.332248 0.211406 0.387064 11.00000 -1.20000 AFIX 0 C22 1 0.362172 0.354903 0.418400 11.00000 0.02096 0.05121 = 0.05230 0.01401 0.00999 0.00375 AFIX 43 H22 2 0.338077 0.368985 0.433779 11.00000 -1.20000 AFIX 0 C23 1 0.402115 0.429994 0.423735 11.00000 0.04011 0.03192 = 0.03389 0.01063 0.00766 -0.00049 AFIX 43 H23 2 0.404618 0.495453 0.442674 11.00000 -1.20000 AFIX 0 C24 1 0.555469 0.174836 0.434522 11.00000 0.01546 0.02063 = 0.02145 0.01030 -0.00328 0.00679 C25 1 0.512118 0.133435 0.419315 11.00000 0.01929 0.03588 = 0.03008 0.00568 0.00177 0.00570 AFIX 43 H25 2 0.486087 0.167272 0.429167 11.00000 -1.20000 AFIX 0 C26 1 0.506329 0.044151 0.390199 11.00000 0.02580 0.02595 = 0.03479 -0.01576 -0.00185 -0.00936 AFIX 43 H26 2 0.476257 0.018484 0.379906 11.00000 -1.20000 AFIX 0 C27 1 0.542556 -0.008082 0.375847 11.00000 0.04340 0.02121 = 0.03327 -0.00455 -0.00237 0.00321 AFIX 43 H27 2 0.538162 -0.070728 0.356007 11.00000 -1.20000 AFIX 0 C28 1 0.586574 0.032152 0.390850 11.00000 0.05199 0.01930 = 0.03003 -0.00603 0.01888 0.01104 AFIX 43 H28 2 0.612198 -0.001988 0.380442 11.00000 -1.20000 AFIX 0 C29 1 0.593484 0.119993 0.420316 11.00000 0.02136 0.02157 = 0.02812 -0.00019 0.00330 -0.00705 AFIX 43 H29 2 0.623656 0.143571 0.431029 11.00000 -1.20000 AFIX 0 C30 1 0.594602 0.220141 0.513925 11.00000 0.01831 0.01356 = 0.02128 0.00046 0.00177 0.00041 C31 1 0.577806 0.109580 0.527315 11.00000 0.02497 0.03128 = 0.03039 -0.00686 -0.00351 0.00488 AFIX 43 H31 2 0.549503 0.078344 0.514509 11.00000 -1.20000 AFIX 0 C32 1 0.600702 0.042619 0.558713 11.00000 0.02306 0.02685 = 0.03247 0.00669 0.00133 -0.00022 AFIX 43 H32 2 0.588326 -0.032704 0.567453 11.00000 -1.20000 AFIX 0 C33 1 0.641449 0.087939 0.576666 11.00000 0.05342 0.04299 = 0.02309 0.01061 0.00296 0.02074 AFIX 43 H33 2 0.657879 0.042822 0.597952 11.00000 -1.20000 AFIX 0 C34 1 0.659455 0.199711 0.564270 11.00000 0.02611 0.04401 = 0.03953 0.00734 -0.00135 -0.00211 AFIX 43 H34 2 0.687680 0.230878 0.577256 11.00000 -1.20000 AFIX 0 C35 1 0.635793 0.264580 0.532903 11.00000 0.02973 0.02119 = 0.02289 0.00330 0.00302 0.00304 AFIX 43 H35 2 0.647980 0.340391 0.524333 11.00000 -1.20000 AFIX 0 N1 3 0.593142 0.512517 0.349332 11.00000 0.02711 0.01814 = 0.01817 0.00089 0.00174 -0.00052 N2 3 0.612980 0.723741 0.353450 11.00000 0.05684 0.03896 = 0.02315 0.00957 0.01033 -0.00698 AFIX 93 H2A 2 0.614384 0.725327 0.379361 11.00000 -1.20000 H2B 2 0.618689 0.791861 0.340557 11.00000 -1.20000 AFIX 0 F1 4 0.706077 1.081456 0.398971 11.00000 0.07827 0.05656 = 0.07123 0.02471 0.00062 0.01073 F2 4 0.689172 0.882213 0.414212 11.00000 0.03404 0.05013 = 0.07426 -0.01993 -0.00197 -0.01068 F3 4 0.756968 0.925374 0.393232 11.00000 0.04382 0.09381 = 0.06035 -0.01617 0.01422 -0.00187 F4 4 0.755218 0.874035 0.456416 11.00000 0.05673 0.04115 = 0.06492 0.00697 -0.01456 0.00936 F5 4 0.772041 1.069961 0.441024 11.00000 0.04137 0.05949 = 0.08993 -0.01009 0.00383 -0.02483 F12 4 0.704271 1.028447 0.462390 11.00000 0.03849 0.05862 = 0.06072 -0.01681 0.00714 0.00214 P1 5 0.485763 0.511590 0.407244 11.00000 0.02094 0.02397 = 0.01814 0.00154 -0.00058 0.00232 P2 5 0.564722 0.297085 0.471178 11.00000 0.02338 0.01822 = 0.01918 -0.00160 0.00231 -0.00006 P3 5 0.730609 0.977018 0.427435 11.00000 0.03203 0.03288 = 0.04499 -0.00228 0.00017 -0.00460 S1 6 0.597732 0.620471 0.281841 11.00000 0.05158 0.04058 = 0.02087 0.00233 0.00675 -0.00197 S2 6 0.587613 0.700524 0.472617 11.00000 0.04137 0.02122 = 0.02337 -0.00325 0.00700 0.00024 S3 6 0.688817 0.490080 0.451299 11.00000 0.02362 0.02867 = 0.03001 -0.00016 -0.00043 0.00214 CL1 7 0.553582 0.153443 0.218681 11.00000 0.11770 0.04690 = 0.02895 -0.01429 0.00246 0.00262 CU1 8 0.592548 0.474743 0.406530 11.00000 0.02110 0.02508 = 0.01794 0.00056 0.00102 0.00200 CU2 8 0.500000 0.500000 0.500000 10.50000 0.02246 0.02085 = 0.01517 -0.00126 0.00171 0.00396 O1 9 0.592723 0.667928 0.430162 11.00000 0.03947 0.02982 = 0.02019 -0.00241 0.01079 -0.00113 O2 9 0.660151 0.476719 0.410283 11.00000 0.01417 0.04946 = 0.02111 0.00170 -0.00051 0.00435 O3 9 0.526530 0.442111 0.396028 11.00000 0.01731 0.02436 = 0.02068 -0.00552 -0.00139 0.00277 O4 9 0.489106 0.572018 0.447799 11.00000 0.02694 0.02044 = 0.01868 0.00344 0.00669 0.00581 O5 9 0.518407 0.341810 0.479651 11.00000 0.02165 0.01659 = 0.01759 -0.00323 0.00538 0.00382 O6 9 0.596847 0.394785 0.458561 11.00000 0.02570 0.01905 = 0.02021 0.00406 0.00073 -0.00411 HKLF 4 REM 0SRC128 in C2/c REM R1 = 0.0666 for 4254 Fo > 4sig(Fo) and 0.1439 for all 8792 data REM 521 parameters refined using 0 restraints END WGHT 0.0661 0.0000 REM Highest difference peak 0.620, deepest hole -0.694, 1-sigma level 0.123 Q1 1 0.6419 0.4573 0.5377 11.00000 0.05 0.62 Q2 1 0.6771 0.6408 0.2047 11.00000 0.05 0.57 Q3 1 0.7493 0.2583 0.4808 11.00000 0.05 0.53 Q4 1 0.6868 0.3028 0.6666 11.00000 0.05 0.53 Q5 1 0.6981 0.5842 0.2343 11.00000 0.05 0.49 Q6 1 0.6116 0.2013 0.4111 11.00000 0.05 0.48 Q7 1 0.5411 0.9998 0.4620 11.00000 0.05 0.47