TITL 04src0896r in P2(1)/c CELL 0.71073 12.6768 26.3807 16.3337 90.000 95.891 90.000 ZERR 4.00 0.0036 0.0114 0.0054 0.000 0.027 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O F P PD SB CL UNIT 212 192 12 24 16 4 4 12 MERG 2 OMIT -3.00 55.00 OMIT 0 6 0 OMIT 2 0 2 OMIT 0 1 3 OMIT 2 2 0 OMIT 2 3 1 OMIT -2 1 1 SHEL 7 0.77 SUMP 1.0 0.00001 1.0 2 1.0 3 1.0 4 1.0 5 DELU 0.01 C61 > CL78 SIMU 0.01 C61 > CL78 EQIV $1 -X+1, -Y+1, -Z+1 FREE C71 C71_$1 DFIX 61 0.01 C61 CL61 C61 CL62 C61 CL63 DANG 61.6333 0.01 CL61 CL62 CL61 CL63 CL62 CL63 DFIX 61 0.01 C61 CL66 C66 CL67 C66 CL68 DANG 61.6333 0.01 CL66 CL67 CL66 CL68 CL67 CL68 DFIX 61 0.01 C71 CL71 C71 CL72 C71 CL73 DANG 61.6333 0.01 CL71 CL72 CL71 CL73 CL72 CL73 DFIX 61 0.01 C61 CL76 C76 CL77 C76 CL78 DANG 61.6333 0.01 CL76 CL77 CL76 CL78 CL77 CL78 FMAP 2 PLAN 10 SIZE 0.06 0.08 0.17 ACTA BOND $H L.S. 50 TEMP -153.00 WGHT 0.089400 41.149998 FVAR 0.21371 0.36712 0.18450 0.38067 0.06771 1.73712 PD1 6 0.699575 0.349491 0.075667 11.00000 0.02073 0.03336 = 0.02775 -0.00025 0.00824 -0.00094 MOLE 1 C1 1 0.683416 0.432689 0.196228 11.00000 0.03235 0.03736 = 0.03613 0.00121 0.00827 0.00816 C2 1 0.701647 0.423902 0.117289 11.00000 0.02637 0.03413 = 0.03115 -0.00121 0.00631 0.00512 C3 1 0.731014 0.465960 0.071699 11.00000 0.02820 0.03332 = 0.03842 -0.00193 0.00194 0.00189 AFIX 43 H3 2 0.740452 0.461948 0.015112 11.00000 -1.20000 AFIX 0 C4 1 0.746320 0.513079 0.108233 11.00000 0.03470 0.03393 = 0.05386 0.00533 0.00119 0.00103 AFIX 43 H4 2 0.767780 0.541014 0.077192 11.00000 -1.20000 AFIX 0 C5 1 0.730393 0.519302 0.189426 11.00000 0.04620 0.04107 = 0.04346 -0.00215 0.00943 0.01049 AFIX 43 H5 2 0.742162 0.551478 0.214850 11.00000 -1.20000 AFIX 0 C6 1 0.697316 0.479005 0.234425 11.00000 0.04673 0.04408 = 0.03524 -0.00853 0.00726 0.00690 AFIX 43 H6 2 0.684507 0.483193 0.290320 11.00000 -1.20000 AFIX 0 C7 1 0.463502 0.317092 0.272616 11.00000 0.03405 0.05389 = 0.03434 0.00782 0.01163 0.01043 C8 1 0.470378 0.349774 0.336802 11.00000 0.03521 0.07588 = 0.04447 -0.00229 0.01525 0.00372 AFIX 43 H8 2 0.518389 0.377502 0.338763 11.00000 -1.20000 AFIX 0 C9 1 0.405292 0.342113 0.400752 11.00000 0.04659 0.11278 = 0.03992 -0.00411 0.02745 0.02175 AFIX 43 H9 2 0.408609 0.364781 0.446137 11.00000 -1.20000 AFIX 0 C10 1 0.337518 0.301803 0.396745 11.00000 0.03826 0.09729 = 0.05399 0.03961 0.03458 0.02376 AFIX 43 H10 2 0.294717 0.295860 0.440227 11.00000 -1.20000 AFIX 0 C11 1 0.331007 0.270224 0.331033 11.00000 0.04677 0.05876 = 0.07703 0.01630 0.03188 0.00673 AFIX 43 H11 2 0.281647 0.243025 0.328080 11.00000 -1.20000 AFIX 0 C12 1 0.394298 0.276798 0.268777 11.00000 0.03573 0.04917 = 0.06034 0.01842 0.02602 0.00527 AFIX 43 H12 2 0.390472 0.253905 0.223674 11.00000 -1.20000 AFIX 0 C13 1 0.799093 0.305947 0.299327 11.00000 0.03212 0.04639 = 0.02830 0.00664 0.00423 -0.00388 C14 1 0.865702 0.269852 0.274322 11.00000 0.03223 0.06077 = 0.03723 0.01147 0.01136 0.00033 AFIX 43 H14 2 0.839234 0.243666 0.237914 11.00000 -1.20000 AFIX 0 C15 1 0.972745 0.271794 0.302687 11.00000 0.03006 0.08189 = 0.06332 0.03447 0.01208 0.00955 AFIX 43 H15 2 1.020753 0.247601 0.284547 11.00000 -1.20000 AFIX 0 C16 1 1.008500 0.309349 0.357607 11.00000 0.03253 0.09464 = 0.04765 0.02696 -0.00860 -0.02643 AFIX 43 H16 2 1.081028 0.309894 0.379096 11.00000 -1.20000 AFIX 0 C17 1 0.941511 0.345635 0.381495 11.00000 0.05733 0.06889 = 0.04954 0.02463 -0.01837 -0.02570 AFIX 43 H17 2 0.968201 0.371896 0.417669 11.00000 -1.20000 AFIX 0 C18 1 0.834468 0.344401 0.353216 11.00000 0.05243 0.04140 = 0.02019 0.00384 0.00073 -0.01071 AFIX 43 H18 2 0.786867 0.369153 0.370262 11.00000 -1.20000 AFIX 0 O1 3 0.651753 0.393024 0.244645 11.00000 0.04413 0.03559 = 0.02856 0.00052 0.01096 0.00156 O2 3 0.520474 0.323059 0.204179 11.00000 0.02578 0.05183 = 0.03275 0.00734 0.00876 -0.00459 O3 3 0.690840 0.302230 0.272772 11.00000 0.02554 0.04299 = 0.02973 0.00720 0.00646 -0.00269 P1 5 0.640613 0.338637 0.200937 11.00000 0.02601 0.03701 = 0.02953 0.00127 0.01047 0.00006 MOLE 2 C21 1 0.919625 0.281376 0.050559 11.00000 0.02476 0.03539 = 0.03581 0.00729 0.00928 -0.00239 AFIX 23 H21A 2 0.987275 0.278240 0.025609 11.00000 -1.20000 H21B 2 0.929280 0.265596 0.105812 11.00000 -1.20000 AFIX 0 C22 1 0.832592 0.253407 -0.002715 11.00000 0.03550 0.03661 = 0.03697 0.00281 0.00914 -0.00393 AFIX 23 H22A 2 0.845671 0.216471 0.001906 11.00000 -1.20000 H22B 2 0.835468 0.263150 -0.060977 11.00000 -1.20000 AFIX 0 C23 1 0.616205 0.263622 -0.071096 11.00000 0.02455 0.04793 = 0.02764 -0.00064 0.00624 -0.00531 AFIX 23 H23A 2 0.639454 0.235201 -0.104519 11.00000 -1.20000 H23B 2 0.541721 0.257463 -0.060653 11.00000 -1.20000 AFIX 0 C24 1 0.624128 0.313085 -0.117143 11.00000 0.02662 0.05183 = 0.02761 -0.00010 0.00749 0.00285 AFIX 23 H24A 2 0.573246 0.313092 -0.167354 11.00000 -1.20000 H24B 2 0.696517 0.317125 -0.133915 11.00000 -1.20000 AFIX 0 C25 1 0.985402 0.371316 0.141663 11.00000 0.02259 0.04365 = 0.02633 0.00266 0.00226 -0.00448 C26 1 0.964205 0.412382 0.188839 11.00000 0.03003 0.03820 = 0.04256 0.00518 0.00496 -0.00129 AFIX 43 H26 2 0.896472 0.428080 0.181066 11.00000 -1.20000 AFIX 0 C27 1 1.039786 0.430931 0.247002 11.00000 0.04033 0.03671 = 0.03882 0.00124 0.00097 -0.00765 AFIX 43 H27 2 1.024567 0.459667 0.278814 11.00000 -1.20000 AFIX 0 C28 1 1.137872 0.408093 0.259606 11.00000 0.03854 0.04455 = 0.04775 0.00456 -0.00215 -0.01376 AFIX 43 H28 2 1.190516 0.421424 0.299400 11.00000 -1.20000 AFIX 0 C29 1 1.158984 0.367076 0.215718 11.00000 0.02282 0.06510 = 0.03263 0.00831 -0.00069 -0.00803 AFIX 43 H29 2 1.225737 0.350730 0.226517 11.00000 -1.20000 AFIX 0 C30 1 1.086209 0.348256 0.155598 11.00000 0.02525 0.05395 = 0.04760 -0.00879 0.01653 -0.00230 AFIX 43 H30 2 1.103377 0.319944 0.123554 11.00000 -1.20000 AFIX 0 C31 1 0.931684 0.377914 -0.031829 11.00000 0.01609 0.04204 = 0.02982 0.00556 0.01298 -0.00035 C32 1 0.946202 0.350729 -0.102167 11.00000 0.02384 0.04594 = 0.03381 0.00168 0.01201 0.00159 AFIX 43 H32 2 0.936708 0.315005 -0.102726 11.00000 -1.20000 AFIX 0 C33 1 0.974530 0.375129 -0.172024 11.00000 0.03275 0.05594 = 0.03391 -0.00190 0.01640 0.00003 AFIX 43 H33 2 0.984959 0.355970 -0.219777 11.00000 -1.20000 AFIX 0 C34 1 0.987305 0.425871 -0.172410 11.00000 0.03541 0.05489 = 0.04020 0.00869 0.01177 -0.00264 AFIX 43 H34 2 1.005588 0.442704 -0.220395 11.00000 -1.20000 AFIX 0 C35 1 0.973435 0.452958 -0.102129 11.00000 0.03992 0.03695 = 0.05106 0.00863 0.00613 -0.01110 AFIX 43 H35 2 0.983282 0.488653 -0.102569 11.00000 -1.20000 AFIX 0 C36 1 0.945858 0.430376 -0.031217 11.00000 0.03126 0.05066 = 0.03633 0.00582 0.01256 -0.00975 AFIX 43 H36 2 0.936813 0.449881 0.016454 11.00000 -1.20000 AFIX 0 C37 1 0.662849 0.213481 0.085621 11.00000 0.03017 0.03417 = 0.03153 -0.00865 0.00675 -0.00472 C38 1 0.557573 0.208360 0.101636 11.00000 0.03184 0.05628 = 0.04234 0.00760 0.01756 -0.00423 AFIX 43 H38 2 0.506925 0.233492 0.083238 11.00000 -1.20000 AFIX 0 C39 1 0.527025 0.166375 0.144592 11.00000 0.03617 0.06972 = 0.04928 0.00216 0.01512 -0.02087 AFIX 43 H39 2 0.455200 0.163155 0.155635 11.00000 -1.20000 AFIX 0 C40 1 0.599008 0.129147 0.171633 11.00000 0.05356 0.04149 = 0.04457 0.00860 0.01178 -0.01242 AFIX 43 H40 2 0.576715 0.100005 0.199374 11.00000 -1.20000 AFIX 0 C41 1 0.704284 0.135054 0.157588 11.00000 0.04928 0.04576 = 0.06352 -0.00674 0.01458 -0.00060 AFIX 43 H41 2 0.754752 0.110127 0.177227 11.00000 -1.20000 AFIX 0 C42 1 0.736437 0.176101 0.116014 11.00000 0.03015 0.04623 = 0.04753 -0.00942 0.00543 -0.00193 AFIX 43 H42 2 0.809058 0.179605 0.107394 11.00000 -1.20000 AFIX 0 C43 1 0.450692 0.358822 -0.049251 11.00000 0.02092 0.04513 = 0.04223 -0.00057 0.00473 -0.00177 C44 1 0.383777 0.362602 -0.121355 11.00000 0.02595 0.04028 = 0.05457 0.00721 0.00810 -0.00231 AFIX 43 H44 2 0.411642 0.370925 -0.171474 11.00000 -1.20000 AFIX 0 C45 1 0.276432 0.354264 -0.120403 11.00000 0.03216 0.03931 = 0.04634 0.00115 -0.00113 -0.00681 AFIX 43 H45 2 0.230656 0.356388 -0.170116 11.00000 -1.20000 AFIX 0 C46 1 0.236489 0.343197 -0.049783 11.00000 0.02267 0.10786 = 0.05156 0.00702 0.00876 0.00999 AFIX 43 H46 2 0.162150 0.338876 -0.049350 11.00000 -1.20000 AFIX 0 C47 1 0.302531 0.338005 0.022537 11.00000 0.03003 0.24129 = 0.06077 0.04031 0.02159 -0.00189 AFIX 43 H47 2 0.275495 0.328372 0.072394 11.00000 -1.20000 AFIX 0 C48 1 0.408667 0.347295 0.019591 11.00000 0.02282 0.15478 = 0.04034 0.01817 -0.00159 0.00314 AFIX 43 H48 2 0.454378 0.345378 0.069361 11.00000 -1.20000 AFIX 0 C49 1 0.610136 0.423929 -0.104775 11.00000 0.02433 0.04797 = 0.03091 0.00482 -0.00178 0.00219 C50 1 0.542092 0.464421 -0.092405 11.00000 0.02810 0.04757 = 0.05083 0.00891 0.00853 -0.00720 AFIX 43 H50 2 0.483451 0.460071 -0.061243 11.00000 -1.20000 AFIX 0 C51 1 0.562359 0.510771 -0.126602 11.00000 0.03160 0.04958 = 0.06861 0.01571 0.00726 0.00516 AFIX 43 H51 2 0.515788 0.538192 -0.118961 11.00000 -1.20000 AFIX 0 C52 1 0.645325 0.518897 -0.170396 11.00000 0.03693 0.05166 = 0.07489 0.03734 0.01453 0.00288 AFIX 43 H52 2 0.656827 0.551457 -0.192687 11.00000 -1.20000 AFIX 0 C53 1 0.713914 0.479031 -0.182563 11.00000 0.03892 0.05916 = 0.04373 0.00829 0.01749 -0.01138 AFIX 43 H53 2 0.772049 0.484159 -0.213985 11.00000 -1.20000 AFIX 0 C54 1 0.697343 0.431770 -0.148762 11.00000 0.03415 0.04789 = 0.03095 0.00324 0.00382 0.00070 AFIX 43 H54 2 0.745347 0.404811 -0.155591 11.00000 -1.20000 AFIX 0 P21 5 0.887235 0.348180 0.060756 11.00000 0.02157 0.03662 = 0.02939 -0.00079 0.00813 -0.00213 P22 5 0.700623 0.267215 0.026791 11.00000 0.02245 0.03640 = 0.03215 -0.00381 0.01045 -0.00305 P23 5 0.594182 0.365428 -0.049691 11.00000 0.02170 0.04056 = 0.02964 0.00039 0.00691 -0.00123 MOLE 3 F1 4 0.149573 0.220172 0.046851 11.00000 0.08174 0.09646 = 0.10331 0.00310 0.05691 -0.01309 F2 4 0.284898 0.160819 0.131870 11.00000 0.03793 0.28944 = 0.26764 -0.03692 -0.03368 0.02243 F3 4 0.131979 0.202549 0.202821 11.00000 0.16983 0.14340 = 0.07126 -0.04208 0.00451 0.01902 F4 4 0.129209 0.105024 0.175383 11.00000 0.13344 0.09986 = 0.06516 0.02678 0.03183 0.05746 F5 4 -0.002634 0.165441 0.090720 11.00000 0.04050 0.09974 = 0.16639 0.04157 0.00999 0.01128 F6 4 0.149730 0.121148 0.020137 11.00000 0.14771 0.09494 = 0.06111 -0.01080 0.03131 0.01583 SB1 7 0.141953 0.161820 0.111582 11.00000 0.03017 0.08728 = 0.04001 -0.00381 0.01027 0.01005 MOLE 4 PART 1 SAME C61 CL63 CL62 CL61 C61 1 0.168166 0.495566 0.472509 21.00000 0.12612 0.09920 = 0.06972 -0.02298 0.00203 0.01523 AFIX 13 H61 2 0.137683 0.460605 0.472556 21.00000 -1.20000 AFIX 0 CL61 8 0.081034 0.534526 0.413121 21.00000 0.09517 0.06310 = 0.06353 -0.00743 -0.02280 -0.03624 CL62 8 0.182950 0.518369 0.572610 21.00000 0.17175 0.09427 = 0.05595 -0.01397 -0.00888 0.00766 CL63 8 0.287805 0.493345 0.430214 21.00000 0.11793 0.10063 = 0.07331 -0.00652 -0.00080 -0.01231 PART 2 SAME 0.01 C61 > CL63 C66 1 0.146978 0.500265 0.490641 31.00000 0.13334 0.09740 = 0.06222 -0.02073 0.00713 0.01528 AFIX 13 H66 2 0.123596 0.466102 0.469339 31.00000 -1.20000 AFIX 0 CL66 8 0.106767 0.545535 0.417358 31.00000 0.07857 0.07338 = 0.07502 -0.00093 -0.01676 -0.06803 CL67 8 0.089195 0.512481 0.580276 31.00000 0.13887 0.07391 = 0.08881 -0.00569 0.05783 0.03241 CL68 8 0.283994 0.500753 0.509900 31.00000 0.13315 0.12872 = 0.09775 -0.01795 0.01567 0.01434 PART 3 SAME 0.01 C61 > CL63 C71 1 0.346989 0.491850 0.495992 41.00000 0.11550 0.09276 = 0.07284 -0.02577 0.00785 0.02124 AFIX 13 H71 2 0.271574 0.481443 0.498702 41.00000 -1.20000 AFIX 0 CL71 8 0.360966 0.553924 0.530183 41.00000 0.17753 0.06276 = 0.05328 -0.01124 -0.01394 0.00631 CL72 8 0.375217 0.486402 0.394951 41.00000 0.17107 0.06743 = 0.04622 -0.01400 -0.01074 -0.00244 CL73 8 0.426907 0.452166 0.559456 41.00000 0.18286 0.08657 = 0.06792 0.00395 -0.01119 0.01754 PART 4 SAME 0.01 C61 > CL63 C76 1 0.252329 0.485713 0.480966 51.00000 0.12485 0.09959 = 0.07010 -0.02118 0.00436 0.01539 AFIX 13 H76 2 0.182645 0.467686 0.472889 51.00000 -1.20000 AFIX 0 CL76 8 0.235846 0.543059 0.529980 51.00000 0.16196 0.09519 = 0.07127 -0.01645 0.00564 0.01796 CL77 8 0.297589 0.496550 0.385816 51.00000 0.14331 0.07683 = 0.04662 -0.02907 -0.02102 -0.02689 CL78 8 0.342704 0.448540 0.541065 51.00000 0.12083 0.09062 = 0.06591 -0.01102 0.00287 0.00672 HKLF 4 REM 04src0896r in P2(1)/c REM R1 = 0.0951 for 7741 Fo > 4sig(Fo) and 0.1514 for all 12362 data REM 753 parameters refined using 225 restraints END WGHT 0.0900 40.2817 REM Highest difference peak 1.181, deepest hole -1.523, 1-sigma level 0.163 Q1 1 0.0284 0.4817 0.5433 11.00000 0.05 1.18 Q2 1 0.1551 0.1278 0.1053 11.00000 0.05 1.12 Q3 1 0.6923 0.3492 0.1408 11.00000 0.05 1.09 Q4 1 0.7087 0.3398 0.0160 11.00000 0.05 1.05 Q5 1 0.1593 0.1664 0.0566 11.00000 0.05 1.01 Q6 1 0.1416 0.1634 0.1746 11.00000 0.05 0.96 Q7 1 0.1841 0.1522 0.1610 11.00000 0.05 0.95 Q8 1 0.1380 0.1748 0.1652 11.00000 0.05 0.94 Q9 1 0.0528 0.5177 0.5373 11.00000 0.05 0.92 Q10 1 0.1129 0.5057 0.6134 11.00000 0.05 0.90