TITL s92 in P-1 CELL 0.71069 13.4080 15.8470 17.0230 73.042 74.733 68.046 ZERR 2.00 0.0050 0.0050 0.0050 0.005 0.005 0.005 LATT 1 SFAC C H N O F UNIT 124 180 18 20 2 MERG 2 SHEL 7 0.84 FMAP 2 PLAN 25 SIZE 0.01 0.04 0.06 ACTA ISOR 0.005 $C ISOR 0.0008 F1 HTAB HTAB N3 F1 HTAB N5 F1 L.S. 4 TEMP -153.00 WGHT 0.144700 EXTI 0.010079 FVAR 0.05969 MOLE 1 F1 5 0.414833 0.648303 0.188504 11.00000 0.00118 0.00151 = 0.00044 -0.00020 -0.00043 -0.00080 O1 4 0.053402 0.335397 0.216309 11.00000 0.09851 0.07841 = 0.15554 -0.01148 -0.05489 -0.03411 O2 4 -0.067520 0.458180 0.156779 11.00000 0.07460 0.12553 = 0.08186 -0.01473 -0.03607 -0.03899 O3 4 -0.012130 0.755025 0.081852 11.00000 0.09383 0.09912 = 0.11892 0.00494 -0.05604 -0.02239 O4 4 0.131902 0.768695 0.106804 11.00000 0.10889 0.06852 = 0.11757 -0.03020 -0.01764 -0.01849 O5 4 0.358867 0.297768 0.279609 11.00000 0.06444 0.05500 = 0.08794 -0.01220 -0.01502 -0.02054 O6 4 0.770984 0.418653 0.344032 11.00000 0.05463 0.06321 = 0.07374 -0.00175 -0.03674 -0.02471 O7 4 0.535713 0.864337 0.116631 11.00000 0.10859 0.07182 = 0.08829 0.00726 -0.06402 -0.03428 O8 4 0.636355 0.928052 0.146656 11.00000 0.09835 0.07338 = 0.17285 -0.02576 -0.05056 -0.03320 O9 4 0.937617 0.735009 0.285185 11.00000 0.12189 0.08864 = 0.09209 -0.02785 -0.03096 -0.05429 O10 4 0.948673 0.592340 0.351459 11.00000 0.07778 0.08057 = 0.08958 0.01105 -0.05313 -0.01891 N1 3 0.015227 0.419690 0.188734 11.00000 0.07916 0.06252 = 0.08674 -0.00437 -0.02811 -0.03105 N2 3 0.076761 0.723136 0.107944 11.00000 0.11464 0.08230 = 0.08892 -0.01039 -0.04728 -0.00095 N3 3 0.339607 0.453796 0.238974 11.00000 0.03093 0.03863 = 0.10622 -0.01261 -0.01468 -0.01484 AFIX 43 H3 2 0.373345 0.493128 0.235805 11.00000 -1.20000 AFIX 0 N4 3 0.529866 0.418832 0.292668 11.00000 0.04743 0.05590 = 0.06294 -0.01821 -0.00849 -0.01692 N5 3 0.644849 0.535314 0.272436 11.00000 0.05277 0.04104 = 0.06330 -0.01827 -0.01510 -0.01528 AFIX 43 H5 2 0.584161 0.548178 0.254057 11.00000 -1.20000 AFIX 0 N6 3 0.605962 0.859971 0.150013 11.00000 0.08879 0.05849 = 0.05813 -0.00925 -0.02117 -0.01007 N7 3 0.906695 0.665336 0.306953 11.00000 0.06224 0.08122 = 0.06606 -0.03470 -0.00621 -0.02623 AFIX 66 C1 1 0.180805 0.435371 0.215945 11.00000 0.06534 0.06711 = 0.06786 -0.01331 -0.01392 -0.02086 AFIX 43 H1 2 0.205508 0.370632 0.240048 11.00000 -1.20000 AFIX 65 C2 1 0.083131 0.474437 0.185454 11.00000 0.05728 0.05916 = 0.05986 -0.01112 -0.01453 -0.01938 C3 1 0.046986 0.569160 0.150189 11.00000 0.05880 0.06223 = 0.06265 -0.01875 -0.01569 -0.01551 AFIX 43 H3A 2 -0.019770 0.595859 0.129349 11.00000 -1.20000 AFIX 65 C4 1 0.108515 0.624818 0.145415 11.00000 0.05901 0.06046 = 0.06678 -0.01318 -0.01050 -0.02111 C5 1 0.206189 0.585753 0.175906 11.00000 0.04918 0.04910 = 0.05015 -0.01033 -0.00677 -0.01419 AFIX 43 H5A 2 0.248241 0.623794 0.172643 11.00000 -1.20000 AFIX 65 C6 1 0.242335 0.491031 0.211171 11.00000 0.05935 0.06135 = 0.05886 -0.01545 -0.01389 -0.01756 AFIX 0 C7 1 0.390230 0.362541 0.271070 11.00000 0.05974 0.06054 = 0.06094 -0.01265 -0.00767 -0.01905 C8 1 0.498472 0.343306 0.298594 11.00000 0.05899 0.06212 = 0.06168 -0.01469 -0.01239 -0.01701 C9 1 0.580989 0.259571 0.320741 11.00000 0.04806 0.04720 = 0.05051 -0.00757 -0.00943 -0.01636 C10 1 0.665525 0.283626 0.335061 11.00000 0.04814 0.05391 = 0.04924 -0.00873 -0.01405 -0.01326 C11 1 0.630900 0.381603 0.311639 11.00000 0.05505 0.05502 = 0.05156 -0.01374 -0.01113 -0.01804 C12 1 0.691711 0.443250 0.312526 11.00000 0.05260 0.05558 = 0.05414 -0.01242 -0.01257 -0.01912 AFIX 66 C13 1 0.685087 0.609226 0.258627 11.00000 0.05428 0.05251 = 0.05044 -0.01077 -0.00595 -0.01821 C14 1 0.630005 0.694961 0.212938 11.00000 0.06647 0.06391 = 0.06337 -0.01476 -0.01484 -0.01927 AFIX 43 H14 2 0.568085 0.701603 0.191651 11.00000 -1.20000 AFIX 65 C15 1 0.665521 0.770977 0.198394 11.00000 0.05915 0.05828 = 0.05540 -0.01161 -0.00840 -0.01827 C16 1 0.756120 0.761260 0.229540 11.00000 0.06684 0.05961 = 0.06229 -0.01637 -0.01018 -0.02025 AFIX 43 H16 2 0.780393 0.813214 0.219599 11.00000 -1.20000 AFIX 65 C17 1 0.811202 0.675525 0.275229 11.00000 0.05280 0.05653 = 0.05287 -0.01009 -0.01292 -0.01843 C18 1 0.775687 0.599508 0.289774 11.00000 0.06018 0.06260 = 0.05852 -0.01320 -0.01106 -0.01708 AFIX 43 H18 2 0.813334 0.540912 0.321000 11.00000 -1.20000 AFIX 66 C19 1 0.586533 0.160966 0.327455 11.00000 0.05585 0.05657 = 0.05408 -0.01233 -0.01407 -0.01651 C20 1 0.505217 0.126056 0.379231 11.00000 0.05785 0.05737 = 0.05116 -0.01348 -0.01340 -0.01477 AFIX 43 H20 2 0.443587 0.165311 0.408805 11.00000 -1.20000 AFIX 65 C21 1 0.514074 0.033712 0.387735 11.00000 0.06967 0.06572 = 0.06126 -0.01336 -0.01679 -0.02245 AFIX 43 H21 2 0.458498 0.009853 0.423122 11.00000 -1.20000 AFIX 65 C22 1 0.604248 -0.023725 0.344464 11.00000 0.07231 0.07246 = 0.06987 -0.01355 -0.01993 -0.02340 AFIX 43 H22 2 0.610301 -0.086838 0.350276 11.00000 -1.20000 AFIX 65 C23 1 0.685565 0.011183 0.292687 11.00000 0.07704 0.07852 = 0.07850 -0.01664 -0.01329 -0.02483 AFIX 43 H23 2 0.747194 -0.028072 0.263113 11.00000 -1.20000 AFIX 65 C24 1 0.676708 0.103528 0.284182 11.00000 0.05793 0.05318 = 0.05272 -0.01200 -0.00965 -0.01392 AFIX 43 H24 2 0.732285 0.127386 0.248795 11.00000 -1.20000 AFIX 66 C25 1 0.769511 0.215716 0.356043 11.00000 0.04448 0.04450 = 0.04422 -0.01149 -0.01189 -0.01358 C26 1 0.770181 0.137415 0.419927 11.00000 0.05813 0.06068 = 0.05695 -0.01583 -0.01362 -0.01922 AFIX 43 H26 2 0.703238 0.129281 0.451426 11.00000 -1.20000 AFIX 65 C27 1 0.868800 0.071013 0.437724 11.00000 0.07110 0.07110 = 0.06770 -0.01553 -0.01719 -0.01982 AFIX 43 H27 2 0.869257 0.017497 0.481386 11.00000 -1.20000 AFIX 65 C28 1 0.966748 0.082913 0.391636 11.00000 0.07785 0.07426 = 0.07519 -0.02199 -0.01610 -0.01841 AFIX 43 H28 2 1.034149 0.037530 0.403800 11.00000 -1.20000 AFIX 65 C29 1 0.966080 0.161214 0.327752 11.00000 0.07750 0.07402 = 0.07395 -0.01907 -0.01511 -0.02310 AFIX 43 H29 2 1.033023 0.169347 0.296253 11.00000 -1.20000 AFIX 65 C30 1 0.867462 0.227617 0.309954 11.00000 0.06324 0.05982 = 0.06337 -0.01421 -0.01467 -0.01674 AFIX 43 H30 2 0.867005 0.281132 0.266292 11.00000 -1.20000 AFIX 0 MOLE 2 N8 3 0.520836 0.218099 0.065824 11.00000 0.06585 0.07130 = 0.06506 -0.01951 -0.02171 -0.01383 C31 1 0.471862 0.160537 0.141130 11.00000 0.05710 0.05746 = 0.05903 -0.01243 -0.01413 -0.01750 AFIX 23 H31A 2 0.420332 0.203353 0.177025 11.00000 -1.20000 H31B 2 0.531407 0.118719 0.172279 11.00000 -1.20000 AFIX 0 C32 1 0.412085 0.101043 0.131606 11.00000 0.05782 0.05454 = 0.05601 -0.01197 -0.01156 -0.01949 AFIX 23 H32A 2 0.347064 0.141917 0.106165 11.00000 -1.20000 H32B 2 0.460397 0.059907 0.093275 11.00000 -1.20000 AFIX 0 C33 1 0.376577 0.042358 0.213103 11.00000 0.07001 0.06858 = 0.07177 -0.01644 -0.01419 -0.02278 AFIX 23 H33A 2 0.440809 0.005250 0.240626 11.00000 -1.20000 H33B 2 0.348033 -0.001679 0.202231 11.00000 -1.20000 AFIX 0 C34 1 0.287281 0.100866 0.273101 11.00000 0.09034 0.08695 = 0.09073 -0.01993 -0.01587 -0.03169 AFIX 137 H34A 2 0.219427 0.129998 0.250209 11.00000 -1.50000 H34B 2 0.311710 0.149344 0.279171 11.00000 -1.50000 H34C 2 0.274389 0.060155 0.327762 11.00000 -1.50000 AFIX 0 C35 1 0.609930 0.157001 0.009733 11.00000 0.06969 0.07222 = 0.07121 -0.01771 -0.01456 -0.02106 AFIX 23 H35A 2 0.628774 0.196838 -0.044890 11.00000 -1.20000 H35B 2 0.581495 0.112288 -0.000093 11.00000 -1.20000 AFIX 0 C36 1 0.714229 0.102518 0.048955 11.00000 0.06506 0.06761 = 0.06851 -0.01374 -0.01334 -0.02161 AFIX 23 H36A 2 0.744377 0.147020 0.057126 11.00000 -1.20000 H36B 2 0.695438 0.063739 0.104230 11.00000 -1.20000 AFIX 0 C37 1 0.799568 0.040633 -0.006801 11.00000 0.08290 0.08154 = 0.08228 -0.01825 -0.01242 -0.02964 AFIX 23 H37A 2 0.864968 0.007574 0.020043 11.00000 -1.20000 H37B 2 0.821284 0.081021 -0.060146 11.00000 -1.20000 AFIX 0 C38 1 0.765345 -0.031856 -0.026425 11.00000 0.25284 0.25291 = 0.25268 -0.05399 -0.04270 -0.08172 AFIX 137 H38A 2 0.772006 -0.085997 0.020383 11.00000 -1.50000 H38B 2 0.812717 -0.051459 -0.076953 11.00000 -1.50000 H38C 2 0.689388 -0.004547 -0.035275 11.00000 -1.50000 AFIX 0 C39 1 0.560205 0.281466 0.093309 11.00000 0.06750 0.06296 = 0.06267 -0.01519 -0.01082 -0.02364 AFIX 23 H39A 2 0.615443 0.242255 0.129174 11.00000 -1.20000 H39B 2 0.497778 0.319693 0.127706 11.00000 -1.20000 AFIX 0 C40 1 0.609781 0.346427 0.022433 11.00000 0.06589 0.06468 = 0.06322 -0.01612 -0.01259 -0.02230 AFIX 23 H40A 2 0.554087 0.389706 -0.011771 11.00000 -1.20000 H40B 2 0.671007 0.309721 -0.013894 11.00000 -1.20000 AFIX 0 C41 1 0.651195 0.401738 0.059821 11.00000 0.07865 0.07559 = 0.07778 -0.01491 -0.01360 -0.02988 AFIX 23 H41A 2 0.668946 0.452717 0.014995 11.00000 -1.20000 H41B 2 0.591397 0.430684 0.101878 11.00000 -1.20000 AFIX 0 C42 1 0.750554 0.344995 0.100532 11.00000 0.08307 0.08534 = 0.08320 -0.01725 -0.01646 -0.02858 AFIX 137 H42A 2 0.729074 0.305883 0.153934 11.00000 -1.50000 H42B 2 0.782153 0.387016 0.110123 11.00000 -1.50000 H42C 2 0.804771 0.305345 0.063901 11.00000 -1.50000 AFIX 0 C43 1 0.436225 0.275464 0.011485 11.00000 0.07348 0.07380 = 0.07549 -0.01428 -0.01284 -0.02442 AFIX 23 H43A 2 0.414519 0.232751 -0.007908 11.00000 -1.20000 H43B 2 0.469846 0.312908 -0.038357 11.00000 -1.20000 AFIX 0 C44 1 0.332709 0.341673 0.053768 11.00000 0.06499 0.06670 = 0.06767 -0.01742 -0.01186 -0.02253 AFIX 23 H44A 2 0.351297 0.390900 0.065918 11.00000 -1.20000 H44B 2 0.302634 0.306494 0.107211 11.00000 -1.20000 AFIX 0 C45 1 0.245977 0.386869 -0.004226 11.00000 0.08609 0.08234 = 0.08353 -0.02032 -0.01337 -0.02515 AFIX 23 H45A 2 0.282524 0.403686 -0.062405 11.00000 -1.20000 H45B 2 0.193437 0.444872 0.012098 11.00000 -1.20000 AFIX 0 MOLE 3 N9 3 0.797931 0.303588 0.576981 11.00000 0.04331 0.05950 = 0.07401 -0.02847 -0.01846 -0.00807 C46 1 0.183075 0.320347 0.000254 11.00000 0.10763 0.10781 = 0.10843 -0.02397 -0.01861 -0.03354 AFIX 137 H46A 2 0.234819 0.262900 -0.016013 11.00000 -1.50000 H46B 2 0.130077 0.350844 -0.037768 11.00000 -1.50000 H46C 2 0.144641 0.305324 0.057370 11.00000 -1.50000 AFIX 0 C47 1 0.895791 0.268887 0.514619 11.00000 0.05227 0.05455 = 0.05162 -0.01355 -0.00870 -0.01401 AFIX 23 H47A 2 0.892154 0.317132 0.462205 11.00000 -1.20000 H47B 2 0.891597 0.212928 0.502630 11.00000 -1.20000 AFIX 0 C48 1 1.011129 0.242909 0.539817 11.00000 0.06036 0.06232 = 0.05919 -0.01452 -0.01118 -0.01849 AFIX 23 H48A 2 1.019411 0.299088 0.548095 11.00000 -1.20000 H48B 2 1.015938 0.195864 0.592976 11.00000 -1.20000 AFIX 0 C49 1 1.102036 0.204326 0.471883 11.00000 0.05863 0.06173 = 0.06434 -0.01479 -0.01422 -0.02233 AFIX 23 H49A 2 1.104007 0.254302 0.421071 11.00000 -1.20000 H49B 2 1.087672 0.154076 0.457741 11.00000 -1.20000 AFIX 0 C50 1 1.211865 0.166015 0.501141 11.00000 0.08021 0.08281 = 0.08371 -0.01754 -0.01816 -0.02621 AFIX 137 H50A 2 1.225686 0.215739 0.515501 11.00000 -1.50000 H50B 2 1.269887 0.142559 0.456398 11.00000 -1.50000 H50C 2 1.210587 0.115132 0.550324 11.00000 -1.50000 AFIX 0 C51 1 0.789780 0.396461 0.589626 11.00000 0.05791 0.05250 = 0.05722 -0.01205 -0.01106 -0.02009 AFIX 23 H51A 2 0.853397 0.388321 0.613550 11.00000 -1.20000 H51B 2 0.723130 0.417510 0.630556 11.00000 -1.20000 AFIX 0 C52 1 0.785877 0.471903 0.509626 11.00000 0.06092 0.06228 = 0.06029 -0.01503 -0.01166 -0.01753 AFIX 23 H52A 2 0.857505 0.457484 0.472132 11.00000 -1.20000 H52B 2 0.729908 0.474110 0.480342 11.00000 -1.20000 AFIX 0 C53 1 0.758191 0.565779 0.531216 11.00000 0.06586 0.06192 = 0.06589 -0.01235 -0.00967 -0.02389 AFIX 23 H53A 2 0.689467 0.576259 0.572322 11.00000 -1.20000 H53B 2 0.744332 0.615101 0.480199 11.00000 -1.20000 AFIX 0 C54 1 0.844981 0.577016 0.566631 11.00000 0.07003 0.06960 = 0.07080 -0.01207 -0.01634 -0.02463 AFIX 137 H54A 2 0.860635 0.528046 0.616747 11.00000 -1.50000 H54B 2 0.818085 0.638193 0.581013 11.00000 -1.50000 H54C 2 0.911867 0.572014 0.524841 11.00000 -1.50000 AFIX 0 C55 1 0.705893 0.306358 0.543846 11.00000 0.05899 0.05925 = 0.05763 -0.01264 -0.01081 -0.02030 AFIX 23 H55A 2 0.710535 0.241436 0.547896 11.00000 -1.20000 H55B 2 0.714625 0.336814 0.483897 11.00000 -1.20000 AFIX 0 C56 1 0.590189 0.357199 0.586604 11.00000 0.07244 0.06934 = 0.06965 -0.01755 -0.00739 -0.02443 AFIX 23 H56A 2 0.581217 0.329776 0.647216 11.00000 -1.20000 H56B 2 0.581703 0.423772 0.578814 11.00000 -1.20000 AFIX 0 C57 1 0.502646 0.349353 0.550733 11.00000 0.06348 0.06648 = 0.06267 -0.01518 -0.01057 -0.01843 AFIX 23 H57A 2 0.431248 0.391919 0.572048 11.00000 -1.20000 H57B 2 0.517148 0.371023 0.489386 11.00000 -1.20000 AFIX 0 C58 1 0.494082 0.253544 0.570142 11.00000 0.07767 0.07983 = 0.07816 -0.01830 -0.01396 -0.02533 AFIX 137 H58A 2 0.563629 0.210846 0.548083 11.00000 -1.50000 H58B 2 0.435931 0.255158 0.544338 11.00000 -1.50000 H58C 2 0.477084 0.231968 0.630697 11.00000 -1.50000 AFIX 0 C59 1 0.804586 0.237368 0.661996 11.00000 0.07208 0.07418 = 0.07072 -0.01751 -0.01207 -0.02166 AFIX 23 H59A 2 0.866608 0.238293 0.682580 11.00000 -1.20000 H59B 2 0.737260 0.262377 0.700835 11.00000 -1.20000 AFIX 0 C60 1 0.818276 0.137002 0.667017 11.00000 0.06568 0.06473 = 0.06116 -0.01164 -0.01214 -0.01844 AFIX 23 H60A 2 0.878371 0.112973 0.622759 11.00000 -1.20000 H60B 2 0.750335 0.132668 0.658327 11.00000 -1.20000 AFIX 0 C61 1 0.843825 0.079032 0.751806 11.00000 0.07396 0.07322 = 0.07296 -0.01255 -0.01180 -0.02031 AFIX 23 H61A 2 0.789265 0.109426 0.795531 11.00000 -1.20000 H61B 2 0.836961 0.017007 0.759152 11.00000 -1.20000 AFIX 0 C62 1 0.955997 0.066367 0.763531 11.00000 0.08121 0.08153 = 0.07720 -0.01642 -0.01726 -0.02572 AFIX 137 H62A 2 1.010594 0.035754 0.720793 11.00000 -1.50000 H62B 2 0.968109 0.027726 0.818940 11.00000 -1.50000 H62C 2 0.962554 0.127350 0.758519 11.00000 -1.50000 HKLF 4 REM s92 in P-1 REM R1 = 0.1467 for 1664 Fo > 4sig(Fo) and 0.4882 for all 8690 data REM 700 parameters refined using 378 restraints END WGHT 0.1048 0.0000 REM Highest difference peak 0.720, deepest hole -0.328, 1-sigma level 0.099 Q1 1 0.4378 0.6028 0.2072 11.00000 0.05 0.72 Q2 1 0.3873 0.6875 0.1889 11.00000 0.05 0.71 Q3 1 0.4571 0.6395 0.1969 11.00000 0.05 0.65 Q4 1 0.9076 -0.0033 0.0310 11.00000 0.05 0.65 Q5 1 0.1810 0.4837 -0.0858 11.00000 0.05 0.33 Q6 1 0.1791 0.2845 0.2371 11.00000 0.05 0.29 Q7 1 -0.0670 0.5820 0.0957 11.00000 0.05 0.29 Q8 1 0.3421 0.3787 0.2360 11.00000 0.05 0.29 Q9 1 0.7439 0.5007 0.2966 11.00000 0.05 0.28 Q10 1 0.5185 0.4615 0.0359 11.00000 0.05 0.28 Q11 1 0.4978 0.7223 0.1857 11.00000 0.05 0.28 Q12 1 0.5186 0.3733 0.0303 11.00000 0.05 0.28 Q13 1 1.0729 0.2809 0.4196 11.00000 0.05 0.28 Q14 1 0.6417 0.5142 0.5222 11.00000 0.05 0.27 Q15 1 0.1233 0.2904 -0.0606 11.00000 0.05 0.27 Q16 1 -0.1010 0.5165 0.1087 11.00000 0.05 0.26 Q17 1 0.5364 0.5738 0.2331 11.00000 0.05 0.26 Q18 1 0.6219 0.5285 0.5362 11.00000 0.05 0.26 Q19 1 0.2698 0.7305 0.1401 11.00000 0.05 0.26 Q20 1 0.4748 0.0190 0.1043 11.00000 0.05 0.26 Q21 1 0.2259 0.3428 0.2206 11.00000 0.05 0.25 Q22 1 0.7396 0.0713 0.6696 11.00000 0.05 0.25 Q23 1 0.5075 0.4922 0.2663 11.00000 0.05 0.25 Q24 1 0.7946 -0.0140 0.1607 11.00000 0.05 0.25 Q25 1 0.7161 0.4093 0.5889 11.00000 0.05 0.25