TITL 04src0851 in P2(1) CELL 0.71073 11.2677 20.1644 11.4204 90.000 109.820 90.000 ZERR 2.00 0.0027 0.0030 0.0028 0.000 0.015 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H O P CL PD UNIT 110 88 12 4 8 2 MERG 2 OMIT -3.00 55.00 OMIT 1 7 0 OMIT 1 0 2 OMIT 0 8 3 OMIT 3 -7 4 OMIT 1 -7 0 OMIT 0 -8 3 OMIT 3 7 4 OMIT 1 15 0 OMIT 1 -15 0 OMIT 2 7 1 OMIT 4 0 5 OMIT 0 4 2 OMIT 2 -7 1 OMIT 3 -2 0 OMIT 0 -4 2 OMIT -2 -11 1 OMIT 1 0 5 TWIN ISOR C11 FMAP 2 PLAN 10 SIZE 0.02 0.08 0.18 ACTA BOND $H L.S. 15 TEMP -153.00 WGHT 0.151700 37.151096 EXTI 0.029643 BASF 0.18387 FVAR 0.60770 C1 1 0.249932 0.934401 0.839919 11.00000 0.02541 0.03035 = 0.02727 0.00318 0.00123 0.01660 C2 1 0.267796 0.893241 0.940341 11.00000 0.03177 0.01832 = 0.03389 -0.00409 0.01435 0.00230 C3 1 0.384515 0.886948 1.037909 11.00000 0.03799 0.01420 = 0.03406 -0.00920 0.00680 -0.00933 C4 1 0.490252 0.926459 1.035593 11.00000 0.12826 0.01752 = 0.13712 0.01706 0.11582 0.01733 AFIX 43 H4 2 0.568084 0.924577 1.102735 11.00000 -1.20000 AFIX 0 C5 1 0.476799 0.968104 0.932121 11.00000 0.05212 0.01570 = 0.01587 0.00054 0.00457 0.00129 C6 1 0.359057 0.970720 0.837402 11.00000 0.02201 0.01807 = 0.02803 -0.00396 -0.00145 -0.00451 C7 1 0.397907 0.836868 1.141148 11.00000 0.06028 0.02612 = 0.04681 0.00472 0.02513 -0.00175 C8 1 0.372302 0.766290 1.091132 11.00000 0.07627 0.03766 = 0.05940 0.01927 0.02615 0.02193 AFIX 137 H8A 2 0.327486 0.741862 1.137563 11.00000 -1.50000 H8B 2 0.452489 0.744113 1.100905 11.00000 -1.50000 H8C 2 0.320468 0.767516 1.002769 11.00000 -1.50000 AFIX 0 C9 1 0.536040 0.834075 1.229609 11.00000 0.06949 0.01552 = 0.05549 0.00410 0.02439 0.00126 AFIX 137 H9A 2 0.543633 0.801545 1.295512 11.00000 -1.50000 H9B 2 0.561514 0.877870 1.266858 11.00000 -1.50000 H9C 2 0.590722 0.821037 1.182652 11.00000 -1.50000 AFIX 0 C10 1 0.315464 0.854291 1.216211 11.00000 0.04000 0.03595 = 0.04012 0.01296 0.00753 0.01775 AFIX 137 H10A 2 0.226708 0.848271 1.164982 11.00000 -1.50000 H10B 2 0.329941 0.900617 1.243252 11.00000 -1.50000 H10C 2 0.336013 0.825341 1.289319 11.00000 -1.50000 AFIX 0 C11 1 0.588741 1.007178 0.926316 11.00000 0.03036 0.01954 = 0.02209 0.01340 -0.01206 0.00738 C12 1 0.709193 0.992765 1.046936 11.00000 0.02955 0.02984 = 0.04955 0.00244 -0.00381 0.00710 AFIX 137 H12A 2 0.744265 0.949220 1.038855 11.00000 -1.50000 H12B 2 0.684053 0.993198 1.121100 11.00000 -1.50000 H12C 2 0.773093 1.027043 1.054788 11.00000 -1.50000 AFIX 0 C13 1 0.564293 1.080908 0.923657 11.00000 0.03320 0.02715 = 0.03923 0.00144 -0.00231 -0.00729 AFIX 137 H13A 2 0.642935 1.104941 0.934643 11.00000 -1.50000 H13B 2 0.532764 1.092606 0.991087 11.00000 -1.50000 H13C 2 0.501317 1.093015 0.843513 11.00000 -1.50000 AFIX 0 C14 1 0.628928 0.987193 0.819957 11.00000 0.04092 0.02368 = 0.03540 0.00125 0.00600 -0.01286 AFIX 137 H14A 2 0.565713 1.001855 0.741796 11.00000 -1.50000 H14B 2 0.637162 0.938828 0.819123 11.00000 -1.50000 H14C 2 0.710367 1.007739 0.828932 11.00000 -1.50000 AFIX 0 C15 1 -0.149542 0.787657 0.752561 11.00000 0.01445 0.04132 = 0.02846 -0.00958 -0.01083 0.00129 C16 1 -0.196475 0.768118 0.624140 11.00000 0.05263 0.02619 = 0.02807 0.00477 0.00444 0.00788 AFIX 43 H16 2 -0.142498 0.760234 0.577268 11.00000 -1.20000 AFIX 0 C17 1 -0.327187 0.761572 0.573305 11.00000 0.04330 0.01736 = 0.03410 0.01561 -0.00285 0.00390 AFIX 43 H17 2 -0.363041 0.748459 0.488674 11.00000 -1.20000 AFIX 0 C18 1 -0.406420 0.773081 0.639151 11.00000 0.04843 0.01079 = 0.03681 0.00480 0.01208 0.00567 C19 1 -0.544409 0.771959 0.580811 11.00000 0.02731 0.03382 = 0.03709 0.00821 -0.00494 0.00072 AFIX 43 H19 2 -0.581001 0.760221 0.495518 11.00000 -1.20000 AFIX 0 C20 1 -0.617511 0.786906 0.644751 11.00000 0.03659 0.03543 = 0.02777 0.00487 -0.00292 -0.00796 AFIX 43 H20 2 -0.706369 0.785823 0.604361 11.00000 -1.20000 AFIX 0 C21 1 -0.570506 0.803981 0.767359 11.00000 0.04281 0.01801 = 0.06819 -0.00606 0.01636 -0.00021 AFIX 43 H21 2 -0.625415 0.815244 0.811654 11.00000 -1.20000 AFIX 0 C22 1 -0.440967 0.804547 0.825921 11.00000 0.04153 0.01840 = 0.03168 -0.00032 0.00311 0.00059 AFIX 43 H22 2 -0.406670 0.814969 0.912012 11.00000 -1.20000 AFIX 0 C23 1 -0.362004 0.790321 0.761485 11.00000 0.02891 0.01690 = 0.03411 -0.00266 0.00236 -0.00602 C24 1 -0.224933 0.796422 0.824466 11.00000 0.04111 0.01879 = 0.03182 -0.00359 0.00494 -0.01642 C25 1 -0.163841 0.818842 0.955527 11.00000 0.02642 0.03326 = 0.04513 -0.01778 0.01073 -0.00353 C26 1 -0.180696 0.779971 1.056083 11.00000 0.05029 0.01847 = 0.03092 -0.01123 0.01316 -0.01063 C27 1 -0.246567 0.718506 1.038848 11.00000 0.03706 0.02089 = 0.04888 -0.00622 0.01502 -0.00767 AFIX 43 H27 2 -0.284020 0.700459 0.957792 11.00000 -1.20000 AFIX 0 C28 1 -0.255151 0.685985 1.139937 11.00000 0.02552 0.03250 = 0.04992 0.00853 -0.00075 0.00238 AFIX 43 H28 2 -0.292745 0.643241 1.129854 11.00000 -1.20000 AFIX 0 C29 1 -0.208374 0.715158 1.261550 11.00000 0.04151 0.02476 = 0.03759 0.01060 0.01235 0.00658 AFIX 43 H29 2 -0.222596 0.693911 1.329854 11.00000 -1.20000 AFIX 0 C30 1 -0.145043 0.772027 1.278458 11.00000 0.05363 0.03646 = 0.04188 0.00435 0.01810 0.01492 AFIX 43 H30 2 -0.110767 0.789398 1.360400 11.00000 -1.20000 AFIX 0 C31 1 -0.127088 0.806868 1.181634 11.00000 0.04002 0.02311 = 0.02245 0.00115 -0.00169 0.00307 C32 1 -0.057502 0.865849 1.196494 11.00000 0.03709 0.03573 = 0.03371 -0.01469 0.01334 -0.00864 AFIX 43 H32 2 -0.028672 0.885733 1.276644 11.00000 -1.20000 AFIX 0 C33 1 -0.029538 0.895494 1.105878 11.00000 0.02275 0.04018 = 0.04029 -0.00383 0.00147 -0.00528 AFIX 43 H33 2 0.026359 0.932301 1.122490 11.00000 -1.20000 AFIX 0 C34 1 -0.084865 0.870983 0.984419 11.00000 0.03509 0.01704 = 0.04966 -0.00225 0.01915 -0.00302 C35 1 0.351254 0.976878 0.471984 11.00000 0.04557 0.02342 = 0.03316 0.00702 0.01200 0.00449 C36 1 0.466219 0.943714 0.511234 11.00000 0.04239 0.00589 = 0.04968 0.00304 0.01414 0.00280 AFIX 43 H36 2 0.480440 0.908538 0.569732 11.00000 -1.20000 AFIX 0 C37 1 0.555105 0.961258 0.467028 11.00000 0.04748 0.03250 = 0.04139 0.00315 0.00020 0.00208 AFIX 43 H37 2 0.632450 0.937469 0.491710 11.00000 -1.20000 AFIX 0 C38 1 0.537890 1.013638 0.385402 11.00000 0.02221 0.03017 = 0.03534 -0.00267 0.00266 -0.01054 C39 1 0.640645 1.037468 0.343010 11.00000 0.03744 0.02833 = 0.04424 -0.00115 0.00663 -0.00633 AFIX 43 H39 2 0.718444 1.014109 0.367001 11.00000 -1.20000 AFIX 0 C40 1 0.625218 1.092906 0.269424 11.00000 0.04955 0.01330 = 0.04494 -0.01196 0.00952 -0.01343 AFIX 43 H40 2 0.689443 1.106422 0.238028 11.00000 -1.20000 AFIX 0 C41 1 0.509653 1.130176 0.240773 11.00000 0.06983 0.01752 = 0.04360 -0.00397 0.03311 -0.01119 AFIX 43 H41 2 0.499168 1.169860 0.193498 11.00000 -1.20000 AFIX 0 C42 1 0.415803 1.108947 0.280880 11.00000 0.05004 0.03414 = 0.04651 0.00257 0.02626 0.00736 AFIX 43 H42 2 0.340570 1.134438 0.259923 11.00000 -1.20000 AFIX 0 C43 1 0.424495 1.050381 0.352795 11.00000 0.04388 0.03443 = 0.03621 0.00241 0.02070 0.00398 C44 1 0.319454 1.028297 0.389259 11.00000 0.05128 0.01739 = 0.02613 -0.00055 0.01221 0.01330 C45 1 0.199432 1.062595 0.358301 11.00000 0.03183 0.01878 = 0.04265 0.01322 0.01094 0.01038 C46 1 0.127584 1.075010 0.222587 11.00000 0.04721 0.01406 = 0.04133 -0.00002 0.00971 -0.00721 C47 1 0.161269 1.049923 0.122965 11.00000 0.06296 0.01372 = 0.04020 -0.00211 0.02087 -0.00590 AFIX 43 H47 2 0.231504 1.020850 0.140576 11.00000 -1.20000 AFIX 0 C48 1 0.098376 1.065511 0.005903 11.00000 0.04736 0.02963 = 0.03533 -0.01017 0.01155 -0.01154 AFIX 43 H48 2 0.125687 1.047945 -0.057865 11.00000 -1.20000 AFIX 0 C49 1 -0.009895 1.108158 -0.027799 11.00000 0.07637 0.04736 = 0.03465 0.00313 0.01062 -0.03189 AFIX 43 H49 2 -0.052429 1.119614 -0.112398 11.00000 -1.20000 AFIX 0 C50 1 -0.051896 1.132658 0.066288 11.00000 0.05394 0.05550 = 0.05464 0.00128 0.01507 -0.02948 AFIX 43 H50 2 -0.124440 1.160223 0.046125 11.00000 -1.20000 AFIX 0 C51 1 0.015196 1.115782 0.191645 11.00000 0.03194 0.04100 = 0.03142 0.02059 0.00723 0.00398 C52 1 -0.030415 1.134853 0.281469 11.00000 0.05140 0.03974 = 0.04071 0.02397 0.00154 0.00308 AFIX 43 H52 2 -0.103691 1.161948 0.259232 11.00000 -1.20000 AFIX 0 C53 1 0.025692 1.116375 0.405113 11.00000 0.03994 0.02249 = 0.03936 0.01196 0.01124 0.00408 AFIX 43 H53 2 -0.010007 1.127395 0.466948 11.00000 -1.20000 AFIX 0 C54 1 0.141036 1.079573 0.433585 11.00000 0.03926 0.01607 = 0.02502 0.00356 0.00363 -0.00489 C55 1 0.252902 0.641593 0.406238 11.00000 0.08643 0.03190 = 0.02982 0.00246 0.00270 -0.01865 AFIX 13 H55 2 0.289302 0.645837 0.498848 11.00000 -1.20000 AFIX 0 O1 3 0.158931 0.856432 0.937607 11.00000 0.05317 0.01420 = 0.04140 -0.00300 0.02253 -0.00588 O2 3 0.342543 1.008772 0.730208 11.00000 0.03246 0.02804 = 0.02886 0.00375 0.00274 -0.00218 O3 3 -0.019401 0.798649 0.799565 11.00000 0.03323 0.02331 = 0.03595 0.00517 0.00785 0.00336 O4 3 -0.062491 0.904461 0.885529 11.00000 0.04085 0.01142 = 0.03349 0.00527 0.01451 0.00723 O5 3 0.256766 0.948583 0.513331 11.00000 0.04248 0.01954 = 0.03014 0.01196 -0.01688 -0.01152 O6 3 0.203974 1.069508 0.565210 11.00000 0.03535 0.02513 = 0.03077 0.00533 0.01019 0.00554 P1 4 0.032962 0.872228 0.827298 11.00000 0.03197 0.02379 = 0.03164 0.00141 0.00653 -0.00264 P2 4 0.215998 0.994449 0.615564 11.00000 0.03334 0.01640 = 0.03228 -0.00120 0.00848 -0.00201 CL1 5 -0.088590 0.921785 0.513892 11.00000 0.03783 0.03711 = 0.03565 -0.00125 0.00125 0.00089 CL2 5 0.154385 0.711941 0.346628 11.00000 0.06187 0.03318 = 0.07585 -0.00560 -0.00647 0.00492 CL3 5 0.374518 0.635934 0.349329 11.00000 0.08131 0.04080 = 0.06499 -0.00898 0.04380 -0.00617 CL4 5 0.155671 0.569109 0.370012 11.00000 0.06740 0.03507 = 0.04876 -0.00011 0.01099 -0.01279 PD1 6 0.090554 0.934378 0.692777 11.00000 0.03342 0.02069 = 0.03068 0.00272 0.00684 0.00168 HKLF 4 REM 04src0851 in P2(1) REM R1 = 0.1121 for 8801 Fo > 4sig(Fo) and 0.1246 for all 10212 data REM 621 parameters refined using 7 restraints END WGHT 0.1536 36.4373 REM Highest difference peak 2.479, deepest hole -1.795, 1-sigma level 0.240 Q1 1 0.5164 0.9333 1.1413 11.00000 0.05 2.48 Q2 1 0.1348 0.9370 0.6408 11.00000 0.05 2.38 Q3 1 0.0380 0.9338 0.7483 11.00000 0.05 2.19 Q4 1 0.3144 0.9344 0.4725 11.00000 0.05 2.10 Q5 1 0.0615 0.9771 0.6814 11.00000 0.05 1.68 Q6 1 0.1078 0.8895 0.6987 11.00000 0.05 1.45 Q7 1 0.7116 0.9297 0.3083 11.00000 0.05 1.39 Q8 1 0.2531 0.6581 0.2497 11.00000 0.05 1.18 Q9 1 0.0657 1.0015 0.4370 11.00000 0.05 1.14 Q10 1 0.1163 0.9392 1.3191 11.00000 0.05 1.10