TITL s93 in Pna2(1) CELL 0.71069 25.8090 11.8990 17.3570 90.000 90.000 90.000 ZERR 4.00 0.0050 0.0050 0.0050 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 - X, 1/2 + Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, Z SFAC C H N O CL NI UNIT 176 184 64 84 16 8 MERG 2 OMIT -3.00 55.00 OMIT 8 1 0 OMIT 8 0 2 OMIT 8 0 -2 OMIT 4 3 0 TWIN SHEL 7 0.77 DFIX 21 0.01 O1 CL1 O2 CL1 O3 CL1 O4 CL1 DANG 21.6333 O1 O2 O1 O3 O1 O4 O2 O3 O2 O4 O3 O4 DELU 0.01 SIMU 0.02 FMAP 2 PLAN 10 SIZE 0.03 0.14 0.22 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.062300 30.216202 BASF 0.51648 FVAR 0.07180 1.41788 MOLE 1 C1 1 0.027779 0.087035 0.584660 11.00000 0.03337 0.02844 = 0.01813 0.00115 0.00286 -0.00253 AFIX 43 H1 2 0.045157 0.026750 0.559762 11.00000 -1.20000 AFIX 0 C2 1 -0.013632 0.061313 0.629665 11.00000 0.02632 0.03150 = 0.02082 -0.00806 0.01001 -0.00207 AFIX 43 H2 2 -0.027169 -0.012806 0.632598 11.00000 -1.20000 AFIX 0 C3 1 -0.035227 0.150600 0.671545 11.00000 0.03641 0.04748 = 0.01115 -0.00791 0.00336 -0.00704 AFIX 43 H3 2 -0.063577 0.138026 0.705371 11.00000 -1.20000 AFIX 0 C4 1 -0.014742 0.256801 0.662934 11.00000 0.02269 0.03888 = 0.01322 -0.00352 0.00145 0.00107 AFIX 43 H4 2 -0.028358 0.317809 0.691858 11.00000 -1.20000 AFIX 0 C5 1 0.025603 0.274263 0.612174 11.00000 0.00404 0.03402 = 0.02487 -0.00274 -0.00518 -0.00181 C6 1 0.050758 0.384347 0.603132 11.00000 0.01930 0.02947 = 0.00615 0.00209 0.00004 0.00495 C7 1 0.034045 0.486542 0.631896 11.00000 0.02056 0.03143 = 0.00279 -0.00525 0.00096 -0.00037 AFIX 43 H7 2 0.003390 0.491947 0.661966 11.00000 -1.20000 AFIX 0 C8 1 0.062351 0.576825 0.616007 11.00000 0.03215 0.02575 = 0.01835 -0.00436 0.00046 0.00543 AFIX 43 H8 2 0.050789 0.647497 0.634792 11.00000 -1.20000 AFIX 0 C9 1 0.108014 0.573708 0.573369 11.00000 0.02809 0.01820 = 0.00568 0.00151 0.00206 -0.00018 AFIX 43 H9 2 0.128158 0.638930 0.563402 11.00000 -1.20000 AFIX 0 C10 1 0.121689 0.469264 0.546855 11.00000 0.01616 0.01943 = 0.01076 0.00014 0.00197 0.00468 C11 1 0.167624 0.442888 0.496422 11.00000 0.01850 0.01890 = 0.01448 0.00765 0.00266 0.00487 C12 1 0.205778 0.270901 0.359310 11.00000 0.02587 0.02239 = 0.01083 0.00505 0.00158 0.00557 C13 1 0.249646 0.197705 0.335426 11.00000 0.01359 0.02065 = 0.02008 -0.00054 0.00041 0.00117 C14 1 0.260869 0.161311 0.265091 11.00000 0.02996 0.01799 = 0.01788 0.00161 0.00068 -0.00354 AFIX 43 H14 2 0.239434 0.184060 0.223419 11.00000 -1.20000 AFIX 0 C15 1 0.303232 0.090418 0.249819 11.00000 0.02263 0.02516 = 0.02712 0.00915 0.00745 0.00338 AFIX 43 H15 2 0.312505 0.066557 0.199441 11.00000 -1.20000 AFIX 0 C16 1 0.330146 0.058736 0.315430 11.00000 0.02288 0.03530 = 0.02508 -0.00639 0.00500 -0.00056 AFIX 43 H16 2 0.358491 0.008500 0.309669 11.00000 -1.20000 AFIX 0 C17 1 0.318231 0.095750 0.388389 11.00000 0.02256 0.02138 = 0.01774 0.00103 0.00232 0.00133 C18 1 0.345659 0.072370 0.461745 11.00000 0.01935 0.02306 = 0.01790 -0.00375 -0.00016 0.00377 C19 1 0.386310 0.000666 0.466639 11.00000 0.02082 0.03949 = 0.03216 -0.00220 0.00465 0.01312 AFIX 43 H19 2 0.400081 -0.033675 0.421671 11.00000 -1.20000 AFIX 0 C20 1 0.407045 -0.021257 0.537092 11.00000 0.02285 0.03868 = 0.03576 0.00794 -0.00161 0.00498 AFIX 43 H20 2 0.434900 -0.073082 0.541322 11.00000 -1.20000 AFIX 0 C21 1 0.388863 0.028947 0.600525 11.00000 0.01080 0.03439 = 0.04331 -0.00582 -0.00787 0.00620 AFIX 43 H21 2 0.402462 0.013598 0.650286 11.00000 -1.20000 AFIX 0 C22 1 0.347331 0.107774 0.588432 11.00000 0.01929 0.03106 = 0.02750 -0.00400 0.00134 0.00798 AFIX 43 H22 2 0.334104 0.146985 0.631863 11.00000 -1.20000 AFIX 0 C31 1 0.026785 0.392993 0.406673 11.00000 0.01278 0.02215 = 0.02715 -0.00266 0.00351 -0.00030 AFIX 43 H31 2 0.040229 0.453147 0.436597 11.00000 -1.20000 AFIX 0 C32 1 -0.012717 0.415439 0.354558 11.00000 0.02000 0.02845 = 0.01237 -0.00060 0.00866 0.01192 AFIX 43 H32 2 -0.023899 0.490268 0.345195 11.00000 -1.20000 AFIX 0 C33 1 -0.034553 0.328615 0.317940 11.00000 0.01594 0.03801 = 0.01991 0.00248 -0.00851 0.00137 AFIX 43 H33 2 -0.062494 0.342075 0.283525 11.00000 -1.20000 AFIX 0 C34 1 -0.017779 0.222114 0.328771 11.00000 0.01825 0.03701 = 0.01974 0.00090 -0.00346 -0.00815 AFIX 43 H34 2 -0.034819 0.160159 0.305325 11.00000 -1.20000 AFIX 0 C35 1 0.025227 0.206869 0.375394 11.00000 0.02588 0.02267 = 0.00610 0.00103 -0.00049 -0.00243 C36 1 0.050598 0.098038 0.389132 11.00000 0.01778 0.02023 = 0.02683 -0.00650 0.00033 -0.00065 C37 1 0.032790 -0.005071 0.361701 11.00000 0.01984 0.02756 = 0.04091 -0.00411 -0.00134 -0.00045 AFIX 43 H37 2 0.002426 -0.009183 0.330891 11.00000 -1.20000 AFIX 0 C38 1 0.060408 -0.102097 0.380356 11.00000 0.01505 0.02100 = 0.02425 -0.00311 0.00309 -0.00097 AFIX 43 H38 2 0.048621 -0.173802 0.363860 11.00000 -1.20000 AFIX 0 C39 1 0.105454 -0.091834 0.423499 11.00000 0.01214 0.02814 = 0.03449 0.00171 0.00183 0.00111 AFIX 43 H39 2 0.125458 -0.156299 0.436063 11.00000 -1.20000 AFIX 0 C40 1 0.120534 0.012258 0.447557 11.00000 0.01044 0.02320 = 0.02231 0.00061 0.00762 0.00433 C41 1 0.166163 0.038128 0.493543 11.00000 0.01590 0.02506 = 0.01176 0.00074 0.01047 0.00425 C42 1 0.203630 0.216525 0.631490 11.00000 0.01422 0.02688 = 0.01431 -0.00052 0.00555 0.00784 C43 1 0.245290 0.291410 0.655296 11.00000 0.01795 0.03106 = 0.01324 -0.00186 0.00070 0.00551 C44 1 0.255885 0.328606 0.731368 11.00000 0.02476 0.03169 = 0.01830 0.00162 -0.00190 -0.00046 AFIX 43 H44 2 0.237517 0.301522 0.775015 11.00000 -1.20000 AFIX 0 C45 1 0.294497 0.406250 0.736793 11.00000 0.02599 0.03454 = 0.01304 -0.00970 -0.00655 0.00122 AFIX 43 H45 2 0.301341 0.436538 0.786402 11.00000 -1.20000 AFIX 0 C46 1 0.323414 0.443329 0.678847 11.00000 0.03617 0.03397 = 0.01169 -0.00352 -0.00609 -0.00245 AFIX 43 H46 2 0.350073 0.497448 0.685768 11.00000 -1.20000 AFIX 0 C47 1 0.311623 0.396351 0.606042 11.00000 0.01762 0.03221 = 0.01474 -0.01107 0.00108 0.00208 C48 1 0.340111 0.426017 0.535467 11.00000 0.00677 0.02385 = 0.02113 -0.00223 -0.00118 0.00838 C49 1 0.376377 0.506494 0.530313 11.00000 0.02274 0.02379 = 0.01893 -0.00552 0.00068 0.00192 AFIX 43 H49 2 0.384673 0.549461 0.574765 11.00000 -1.20000 AFIX 0 C50 1 0.401931 0.528448 0.462116 11.00000 0.02779 0.02707 = 0.02296 0.00117 0.00574 -0.00194 AFIX 43 H50 2 0.428231 0.584085 0.458720 11.00000 -1.20000 AFIX 0 C51 1 0.386947 0.463994 0.397833 11.00000 0.03917 0.02921 = 0.00982 0.00698 -0.00006 -0.00057 AFIX 43 H51 2 0.402788 0.476812 0.349215 11.00000 -1.20000 AFIX 0 C52 1 0.350644 0.385117 0.404948 11.00000 0.02215 0.03748 = 0.01776 -0.00143 0.00534 0.00249 AFIX 43 H52 2 0.341120 0.342087 0.361074 11.00000 -1.20000 AFIX 0 N1 3 0.045816 0.190457 0.572857 11.00000 0.01646 0.02034 = 0.01688 0.00481 -0.00124 0.00142 N2 3 0.093947 0.378568 0.561060 11.00000 0.01215 0.02098 = 0.01534 0.00245 0.00042 -0.00021 N3 3 0.207088 0.511158 0.499408 11.00000 0.02191 0.03230 = 0.01480 -0.00705 0.00093 -0.00064 AFIX 93 H3A 2 0.235422 0.495891 0.473219 11.00000 -1.20000 H3B 2 0.205390 0.572502 0.527614 11.00000 -1.20000 AFIX 0 N4 3 0.162753 0.350751 0.459156 11.00000 0.00507 0.02274 = 0.01486 0.00331 0.00366 0.00435 N5 3 0.209874 0.311404 0.427854 11.00000 0.01768 0.02858 = 0.00614 -0.00072 0.00421 0.00482 N6 3 0.167102 0.285491 0.313754 11.00000 0.01431 0.03229 = 0.03411 -0.00482 -0.00284 0.00952 AFIX 93 H6A 2 0.140447 0.326129 0.328702 11.00000 -1.20000 H6B 2 0.167275 0.254844 0.267613 11.00000 -1.20000 AFIX 0 N7 3 0.277990 0.166388 0.399554 11.00000 0.02084 0.02659 = 0.01630 0.00069 0.00391 -0.00105 N8 3 0.327665 0.127558 0.523914 11.00000 0.02181 0.02282 = 0.02300 -0.00314 0.00598 0.00656 N31 3 0.046556 0.290832 0.416415 11.00000 0.01322 0.02028 = 0.01666 -0.00293 0.00697 0.00038 N32 3 0.093611 0.103708 0.430341 11.00000 0.01715 0.02064 = 0.01621 0.00131 0.00593 -0.00436 N33 3 0.208301 -0.025382 0.491541 11.00000 0.01994 0.02232 = 0.03021 0.00424 0.00447 0.00204 AFIX 93 H33A 2 0.235971 -0.005601 0.517881 11.00000 -1.20000 H33B 2 0.208621 -0.087349 0.463872 11.00000 -1.20000 AFIX 0 N34 3 0.162605 0.130616 0.532900 11.00000 0.01837 0.02693 = 0.02344 0.00419 -0.00372 0.00272 N35 3 0.208732 0.172257 0.562601 11.00000 0.01490 0.02073 = 0.01873 -0.00062 0.00214 0.00257 N36 3 0.162851 0.200209 0.678892 11.00000 0.02281 0.03788 = 0.01054 -0.00492 0.00759 -0.00596 AFIX 93 H36A 2 0.136982 0.156998 0.664288 11.00000 -1.20000 H36B 2 0.162137 0.232784 0.724396 11.00000 -1.20000 AFIX 0 N37 3 0.274329 0.325389 0.597910 11.00000 0.01410 0.02264 = 0.01745 -0.00560 0.00557 0.00350 N38 3 0.326631 0.364430 0.474126 11.00000 0.00563 0.03556 = 0.01001 0.00002 0.00495 0.00195 NI1 6 0.102934 0.242135 0.495166 11.00000 0.01621 0.02239 = 0.01481 -0.00082 0.00242 0.00061 NI2 6 0.269057 0.244293 0.497228 11.00000 0.01475 0.02560 = 0.01342 -0.00137 0.00134 0.00193 MOLE 2 O1 4 0.065152 0.170612 0.790499 11.00000 0.03969 0.02815 = 0.03782 -0.00534 -0.01284 -0.00092 O2 4 0.135569 0.257300 0.846459 11.00000 0.02166 0.04677 = 0.02989 -0.01286 -0.00730 0.00000 O3 4 0.074795 0.361843 0.781502 11.00000 0.02869 0.02685 = 0.03142 0.00249 -0.00065 -0.00663 O4 4 0.052655 0.282478 0.899060 11.00000 0.05044 0.03985 = 0.02617 -0.00457 0.01603 0.00945 CL1 5 0.082043 0.267506 0.830474 11.00000 0.01922 0.02439 = 0.03643 -0.00505 0.00382 -0.00099 MOLE 3 SAME O1 > CL1 O11 4 0.136705 0.245039 1.151852 11.00000 0.02250 0.05369 = 0.03740 0.00186 -0.00719 -0.00428 O12 4 0.054643 0.221566 1.099870 11.00000 0.02931 0.04370 = 0.04186 0.00038 -0.02690 0.00295 O13 4 0.063841 0.328891 1.211343 11.00000 0.04044 0.02610 = 0.05311 -0.00712 0.01195 0.00241 O14 4 0.076882 0.135992 1.216689 11.00000 0.03967 0.02906 = 0.02931 -0.00318 -0.01064 -0.00341 CL11 5 0.081385 0.234135 1.169581 11.00000 0.02447 0.03088 = 0.01661 -0.00406 -0.00192 -0.00012 MOLE 4 SAME O1 > CL1 O21 4 0.121533 -0.205940 0.727383 11.00000 0.03867 0.04452 = 0.02772 0.01607 0.00029 -0.00787 O22 4 0.186190 -0.103594 0.665225 11.00000 0.04341 0.05984 = 0.05795 0.00047 0.02364 0.00081 O23 4 0.110591 -0.151109 0.599977 11.00000 0.09838 0.06316 = 0.01887 -0.00548 0.00858 0.00476 O24 4 0.107448 -0.020653 0.696785 11.00000 0.03387 0.02482 = 0.07253 -0.01028 0.00518 0.00356 CL21 5 0.134527 -0.120691 0.672718 11.00000 0.03772 0.02466 = 0.02640 0.00002 0.01415 0.00001 MOLE 5 SAME O1 > CL1 O31 4 -0.061403 0.403639 0.797686 11.00000 0.06763 0.09478 = 0.10952 -0.03923 0.04510 -0.02174 O32 4 -0.131471 0.293752 0.777657 11.00000 0.08507 0.02574 = 0.07117 -0.00503 -0.01928 -0.01637 O33 4 -0.139865 0.485351 0.802525 11.00000 0.09817 0.03865 = 0.08789 -0.00895 -0.03209 0.01884 O34 4 -0.115715 0.363399 0.899133 11.00000 0.11473 0.04976 = 0.04074 0.00726 0.01975 0.01437 CL31 5 -0.114911 0.385647 0.819440 11.00000 0.05905 0.02868 = 0.03294 -0.00179 0.00075 0.00156 MOLE 6 O51 4 0.231391 0.706936 0.581623 11.00000 0.04333 0.03875 = 0.03372 -0.00568 -0.00406 0.00428 O52 4 0.278773 0.595037 0.377642 11.00000 0.03325 0.07608 = 0.07202 0.02953 0.01788 0.01667 O53 4 0.257522 0.039659 0.740434 11.00000 0.07363 0.07165 = 0.08081 0.00120 -0.00094 -0.02354 O54 4 0.215042 -0.219154 0.400316 11.00000 0.06652 0.04308 = 0.03728 0.00309 0.00698 0.01898 O55 4 0.185224 0.292862 1.006111 11.00000 0.05528 0.10714 = 0.09240 -0.00995 0.00009 0.03565 HKLF 4 REM s93 in Pna2(1) REM R1 = 0.0810 for 8263 Fo > 4sig(Fo) and 0.1288 for all 12190 data REM 786 parameters refined using 823 restraints END WGHT 0.0626 30.0686 REM Highest difference peak 1.012, deepest hole -0.819, 1-sigma level 0.127 Q1 1 0.2725 0.7165 0.5573 11.00000 0.05 1.01 Q2 1 -0.1842 0.4280 0.7623 11.00000 0.05 0.94 Q3 1 0.2726 -0.2050 0.4303 11.00000 0.05 0.87 Q4 1 -0.1529 0.3694 0.8068 11.00000 0.05 0.84 Q5 1 0.1601 -0.1564 0.6770 11.00000 0.05 0.81 Q6 1 0.2519 0.3134 0.4924 11.00000 0.05 0.72 Q7 1 0.1877 -0.0781 0.7301 11.00000 0.05 0.72 Q8 1 -0.1712 0.3171 0.8716 11.00000 0.05 0.71 Q9 1 0.3675 0.3162 0.4982 11.00000 0.05 0.70 Q10 1 0.1846 -0.2652 0.3608 11.00000 0.05 0.67