TITL s92 in P2(1)/c CELL 0.71073 10.8380 27.4492 19.9239 90.000 92.810 90.000 ZERR 4.00 0.0006 0.0014 0.0014 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O SI UNIT 160 360 60 40 MERG 2 OMIT 0 6 2 OMIT -1 0 4 SHEL 7 0.84 DFIX 1.5 0.02 C18 C19 C18 C20 C18 C17 DANG 2.5 0.02 C17 C19 C17 C20 C19 C20 FMAP 2 PLAN 10 SIZE 0.04 0.10 0.30 ACTA BOND $H L.S. 16 TEMP -153.00 WGHT 0.109600 FVAR 0.05486 SI1 4 0.277512 0.441139 0.824834 11.00000 0.03733 0.03068 = 0.03293 -0.00109 0.00267 0.00107 SI4 4 0.381429 0.345820 0.626540 11.00000 0.03364 0.03250 = 0.02553 -0.00141 -0.00086 -0.00215 SI5 4 0.323840 0.452951 0.671326 11.00000 0.03932 0.03051 = 0.03188 0.00368 -0.00203 0.00063 SI8 4 0.644693 0.290031 0.785647 11.00000 0.03581 0.04343 = 0.02958 0.00028 0.00042 0.00513 SI2 4 0.294659 0.331573 0.872509 11.00000 0.03762 0.02808 = 0.03522 -0.00190 0.00238 -0.00132 SI6 4 0.559291 0.455167 0.859489 11.00000 0.03917 0.02857 = 0.02998 -0.00143 0.00301 -0.00489 SI9 4 0.661756 0.361836 0.666255 11.00000 0.03203 0.03845 = 0.03190 0.00125 0.00157 -0.00198 SI3 4 0.362307 0.273516 0.746384 11.00000 0.03781 0.03033 = 0.02973 -0.00106 0.00207 -0.00496 SI7 4 0.575664 0.346987 0.910929 11.00000 0.03786 0.02895 = 0.03026 0.00187 0.00064 0.00099 SI10 4 0.604284 0.469361 0.705928 11.00000 0.04181 0.03556 = 0.03456 -0.00362 0.00450 -0.00624 O9 3 0.530289 0.346251 0.630076 11.00000 0.03425 0.03439 = 0.02232 0.00194 0.00197 -0.00454 O8 3 0.510520 0.269275 0.761982 11.00000 0.04875 0.02721 = 0.03868 0.00491 0.00925 0.00515 O6 3 0.410495 0.459726 0.854203 11.00000 0.03867 0.02338 = 0.04981 -0.00429 -0.00097 -0.00038 O10 3 0.462006 0.474368 0.679682 11.00000 0.04443 0.04034 = 0.05125 0.00520 0.00011 0.00514 O7 3 0.430602 0.334958 0.909261 11.00000 0.03234 0.03487 = 0.03411 -0.00415 -0.00215 -0.00331 O2 3 0.296529 0.291498 0.812865 11.00000 0.04680 0.03198 = 0.03125 -0.00439 0.00773 -0.00659 O15 3 0.611620 0.465046 0.787136 11.00000 0.06157 0.04198 = 0.03015 -0.00396 0.01280 -0.01046 O4 3 0.329852 0.400565 0.634688 11.00000 0.04147 0.03149 = 0.04102 -0.00282 -0.00517 0.00461 O11 3 0.597753 0.401195 0.882840 11.00000 0.03952 0.04008 = 0.04440 0.00344 -0.00322 0.00115 O12 3 0.641329 0.309405 0.862259 11.00000 0.03876 0.03718 = 0.03583 0.00356 0.00240 0.00708 O14 3 0.662587 0.421079 0.675755 11.00000 0.04006 0.04669 = 0.04386 -0.00082 0.00400 -0.00252 O5 3 0.268840 0.447525 0.744930 11.00000 0.04750 0.04409 = 0.04029 0.01136 0.00307 0.00118 O13 3 0.676157 0.336084 0.738625 11.00000 0.03850 0.06760 = 0.03622 0.01561 -0.00172 -0.01179 O1 3 0.261131 0.383554 0.839625 11.00000 0.04486 0.03806 = 0.05275 0.00163 -0.00716 -0.00476 O3 3 0.334891 0.313026 0.688399 11.00000 0.03250 0.03841 = 0.03955 0.00857 0.00022 -0.00471 C9 1 0.305543 0.213132 0.719806 11.00000 0.04392 0.04056 = 0.04362 -0.00287 0.01205 0.00119 AFIX 23 H9A 2 0.343513 0.205266 0.676932 11.00000 -1.20000 H9B 2 0.338133 0.189283 0.753476 11.00000 -1.20000 AFIX 0 C13 1 0.324004 0.319664 0.545439 11.00000 0.02736 0.03461 = 0.04377 -0.00568 -0.00153 -0.00150 AFIX 23 H13A 2 0.373141 0.290096 0.536905 11.00000 -1.20000 H13B 2 0.237582 0.309080 0.550325 11.00000 -1.20000 AFIX 0 C37 1 0.690189 0.523300 0.676618 11.00000 0.05047 0.03993 = 0.03226 0.00772 -0.00404 -0.01488 AFIX 23 H37A 2 0.654241 0.532894 0.631923 11.00000 -1.20000 H37B 2 0.676505 0.550624 0.707821 11.00000 -1.20000 AFIX 0 C5 1 0.181716 0.312816 0.933837 11.00000 0.04814 0.02912 = 0.03517 0.00433 0.00192 -0.00155 AFIX 23 H5A 2 0.215245 0.283480 0.957175 11.00000 -1.20000 H5B 2 0.178684 0.338956 0.967952 11.00000 -1.20000 AFIX 0 C25 1 0.640054 0.342891 0.998147 11.00000 0.05132 0.05426 = 0.02683 -0.00489 -0.00233 0.00681 AFIX 23 H25A 2 0.731060 0.340495 0.996923 11.00000 -1.20000 H25B 2 0.621089 0.373650 1.021453 11.00000 -1.20000 AFIX 0 C14 1 0.326773 0.351687 0.484281 11.00000 0.05215 0.04539 = 0.03473 0.00964 -0.00126 -0.00693 AFIX 13 H14 2 0.269361 0.379600 0.490951 11.00000 -1.20000 AFIX 0 C15 1 0.279522 0.323992 0.420660 11.00000 0.08975 0.05457 = 0.03572 0.00131 -0.00463 0.00114 AFIX 137 H15A 2 0.284219 0.345301 0.381402 11.00000 -1.50000 H15B 2 0.193603 0.314042 0.425602 11.00000 -1.50000 H15C 2 0.330747 0.295054 0.414590 11.00000 -1.50000 AFIX 0 C36 1 1.001431 0.358383 0.571116 11.00000 0.04257 0.06096 = 0.09069 0.00155 0.03048 0.00451 AFIX 137 H36A 2 1.079557 0.375860 0.579357 11.00000 -1.50000 H36B 2 0.967585 0.365854 0.525769 11.00000 -1.50000 H36C 2 1.016023 0.323248 0.575161 11.00000 -1.50000 AFIX 0 C26 1 0.594318 0.300415 1.040196 11.00000 0.06278 0.05090 = 0.04600 0.00283 -0.00479 -0.00161 AFIX 13 H26 2 0.502646 0.303713 1.041968 11.00000 -1.20000 AFIX 0 C35 1 0.963374 0.369217 0.693946 11.00000 0.05410 0.09634 = 0.07314 -0.01747 -0.01510 -0.01669 AFIX 137 H35A 2 0.972877 0.334617 0.705176 11.00000 -1.50000 H35B 2 0.907634 0.384548 0.724958 11.00000 -1.50000 H35C 2 1.044207 0.385244 0.697861 11.00000 -1.50000 AFIX 0 C17 1 0.220529 0.494431 0.624303 11.00000 0.08990 0.04545 = 0.03585 -0.00391 -0.00737 0.02062 AFIX 23 H17A 2 0.136419 0.480406 0.624760 11.00000 -1.20000 H17B 2 0.218991 0.525305 0.649934 11.00000 -1.20000 AFIX 0 C33 1 0.788218 0.344574 0.612047 11.00000 0.04556 0.02343 = 0.05460 0.00341 0.00353 -0.00318 AFIX 23 H33A 2 0.807483 0.309702 0.619725 11.00000 -1.20000 H33B 2 0.758148 0.348105 0.564572 11.00000 -1.20000 AFIX 0 C34 1 0.909855 0.374232 0.622542 11.00000 0.04611 0.04887 = 0.05977 -0.00771 0.01355 -0.00459 AFIX 13 H34 2 0.889974 0.409381 0.614425 11.00000 -1.20000 AFIX 0 C21 1 0.626808 0.499652 0.921168 11.00000 0.06293 0.04212 = 0.03100 -0.01297 0.00747 -0.00465 AFIX 23 H21A 2 0.590495 0.492959 0.964862 11.00000 -1.20000 H21B 2 0.716271 0.492570 0.926900 11.00000 -1.20000 AFIX 0 C30 1 0.759048 0.200631 0.830807 11.00000 0.07731 0.04988 = 0.04555 -0.00442 -0.00171 0.01604 AFIX 13 H30 2 0.749325 0.214269 0.876789 11.00000 -1.20000 AFIX 0 C27 1 0.647921 0.302248 1.111922 11.00000 0.10627 0.10656 = 0.04124 0.01373 -0.01151 0.00583 AFIX 137 H27A 2 0.617364 0.274445 1.137118 11.00000 -1.50000 H27B 2 0.622765 0.332632 1.133168 11.00000 -1.50000 H27C 2 0.738265 0.300850 1.111822 11.00000 -1.50000 AFIX 0 C3 1 0.086984 0.551426 0.923938 11.00000 0.07043 0.08259 = 0.10366 -0.04274 0.00969 0.01827 AFIX 137 H3A 2 0.007033 0.549278 0.898921 11.00000 -1.50000 H3B 2 0.107187 0.585703 0.932775 11.00000 -1.50000 H3C 2 0.082632 0.533966 0.966660 11.00000 -1.50000 AFIX 0 C6 1 0.051486 0.301668 0.910645 11.00000 0.03930 0.05135 = 0.05843 -0.00511 0.00636 -0.00313 AFIX 13 H6 2 0.054288 0.279053 0.871400 11.00000 -1.20000 AFIX 0 C38 1 0.827165 0.516800 0.671221 11.00000 0.03567 0.06632 = 0.05318 0.00752 0.00386 -0.00236 AFIX 13 H38 2 0.840189 0.489409 0.639241 11.00000 -1.20000 AFIX 0 C31 1 0.876808 0.170610 0.833035 11.00000 0.07680 0.06704 = 0.13180 -0.01743 -0.01523 0.04688 AFIX 137 H31A 2 0.868209 0.142949 0.863551 11.00000 -1.50000 H31B 2 0.946451 0.190944 0.849135 11.00000 -1.50000 H31C 2 0.891788 0.158555 0.787856 11.00000 -1.50000 AFIX 0 C10 1 0.172198 0.204399 0.710033 11.00000 0.04969 0.06280 = 0.17963 -0.04160 -0.00232 -0.00023 AFIX 13 H10 2 0.141071 0.205769 0.756421 11.00000 -1.20000 AFIX 0 C29 1 0.764483 0.242843 0.782851 11.00000 0.04340 0.05681 = 0.03932 -0.00990 0.00203 0.00217 AFIX 23 H29A 2 0.762245 0.229465 0.736663 11.00000 -1.20000 H29B 2 0.845658 0.258928 0.790746 11.00000 -1.20000 AFIX 0 C4 1 0.203996 0.559022 0.820260 11.00000 0.08006 0.03122 = 0.09258 0.00073 -0.00873 -0.00856 AFIX 137 H4A 2 0.131846 0.555495 0.789025 11.00000 -1.50000 H4B 2 0.277858 0.547393 0.798729 11.00000 -1.50000 H4C 2 0.214657 0.593405 0.832460 11.00000 -1.50000 AFIX 0 C28 1 0.619896 0.251820 1.009743 11.00000 0.06320 0.07010 = 0.06741 0.02102 0.00470 -0.00024 AFIX 137 H28A 2 0.708324 0.249015 1.002293 11.00000 -1.50000 H28B 2 0.572678 0.248692 0.966738 11.00000 -1.50000 H28C 2 0.595432 0.225941 1.040259 11.00000 -1.50000 AFIX 0 C16 1 0.451335 0.372373 0.472349 11.00000 0.08122 0.07618 = 0.03647 0.01040 0.01544 0.00023 AFIX 137 H16A 2 0.476952 0.393939 0.509678 11.00000 -1.50000 H16B 2 0.447543 0.390940 0.430285 11.00000 -1.50000 H16C 2 0.511200 0.345808 0.469257 11.00000 -1.50000 AFIX 0 C7 1 -0.019865 0.276700 0.963898 11.00000 0.05407 0.08646 = 0.07201 0.00249 0.02676 -0.02122 AFIX 137 H7A 2 0.023519 0.246933 0.978544 11.00000 -1.50000 H7B 2 -0.102608 0.268330 0.945401 11.00000 -1.50000 H7C 2 -0.026876 0.298611 1.002358 11.00000 -1.50000 AFIX 0 C32 1 0.649888 0.167861 0.814594 11.00000 0.10634 0.05912 = 0.07535 0.03817 0.02800 0.02810 AFIX 137 H32A 2 0.573351 0.185244 0.823352 11.00000 -1.50000 H32B 2 0.656258 0.138615 0.842764 11.00000 -1.50000 H32C 2 0.649142 0.158434 0.767134 11.00000 -1.50000 AFIX 0 C2 1 0.184716 0.529062 0.883469 11.00000 0.04267 0.05130 = 0.08173 -0.01537 -0.00347 0.01246 AFIX 13 H2 2 0.263779 0.529994 0.911506 11.00000 -1.20000 AFIX 0 C8 1 -0.015853 0.347750 0.886846 11.00000 0.03794 0.08341 = 0.11043 0.01210 0.00221 -0.01089 AFIX 137 H8A 2 -0.020917 0.370462 0.924561 11.00000 -1.50000 H8B 2 -0.099378 0.339331 0.869602 11.00000 -1.50000 H8C 2 0.029441 0.363082 0.851073 11.00000 -1.50000 AFIX 0 C40 1 0.889056 0.562642 0.643223 11.00000 0.04191 0.08763 = 0.10558 0.05543 0.01605 -0.01945 AFIX 137 H40A 2 0.853706 0.569577 0.598018 11.00000 -1.50000 H40B 2 0.978088 0.557030 0.641159 11.00000 -1.50000 H40C 2 0.874680 0.590434 0.672713 11.00000 -1.50000 AFIX 0 C1 1 0.156764 0.475774 0.867250 11.00000 0.05156 0.04293 = 0.03435 0.00043 0.00753 0.01203 AFIX 23 H1A 2 0.079786 0.474469 0.838428 11.00000 -1.20000 H1B 2 0.140292 0.458864 0.909778 11.00000 -1.20000 AFIX 0 C12 1 0.102501 0.232916 0.676570 11.00000 0.13447 0.07792 = 0.36017 -0.00846 -0.15879 -0.01716 AFIX 137 H12A 2 0.129310 0.266581 0.684777 11.00000 -1.50000 H12B 2 0.017423 0.228967 0.690210 11.00000 -1.50000 H12C 2 0.106406 0.225445 0.628623 11.00000 -1.50000 AFIX 0 C39 1 0.892117 0.503137 0.739428 11.00000 0.06054 0.06664 = 0.08060 0.01560 -0.01153 0.00296 AFIX 137 H39A 2 0.881447 0.529585 0.771673 11.00000 -1.50000 H39B 2 0.980389 0.498007 0.733455 11.00000 -1.50000 H39C 2 0.855698 0.473159 0.756400 11.00000 -1.50000 AFIX 0 C11 1 0.143164 0.151956 0.686269 11.00000 0.06696 0.09424 = 0.32029 -0.11377 0.00518 -0.01706 AFIX 137 H11A 2 0.056970 0.144182 0.694533 11.00000 -1.50000 H11B 2 0.197816 0.129098 0.711091 11.00000 -1.50000 H11C 2 0.156264 0.149281 0.638088 11.00000 -1.50000 AFIX 0 C19 1 0.345170 0.502351 0.520850 11.00000 0.10483 0.35756 = 0.15567 0.14070 -0.01426 -0.13780 AFIX 137 H19A 2 0.359736 0.532753 0.496695 11.00000 -1.50000 H19B 2 0.334505 0.475562 0.488571 11.00000 -1.50000 H19C 2 0.416001 0.495491 0.551878 11.00000 -1.50000 AFIX 0 C24 1 0.678209 0.581882 0.962779 11.00000 0.21530 0.06471 = 0.07488 -0.02882 -0.06035 -0.02793 AFIX 137 H24A 2 0.690694 0.614696 0.944960 11.00000 -1.50000 H24B 2 0.758370 0.567541 0.976414 11.00000 -1.50000 H24C 2 0.626664 0.583745 1.001760 11.00000 -1.50000 AFIX 0 C18 1 0.242302 0.506820 0.555822 11.00000 0.42307 0.36508 = 0.08657 0.09064 0.07451 0.36646 AFIX 13 H18 2 0.198745 0.477905 0.535367 11.00000 -1.20000 AFIX 0 C23 1 0.562281 0.574804 0.855024 11.00000 0.15914 0.05926 = 0.09658 0.00038 -0.00931 -0.00298 AFIX 137 H23A 2 0.590140 0.560529 0.813299 11.00000 -1.50000 H23B 2 0.587262 0.609091 0.857643 11.00000 -1.50000 H23C 2 0.472097 0.572542 0.855589 11.00000 -1.50000 AFIX 0 C22 1 0.614115 0.550168 0.908520 11.00000 0.44458 0.03937 = 0.12508 0.00448 -0.18331 -0.06005 AFIX 13 H22 2 0.534813 0.551209 0.932108 11.00000 -1.20000 AFIX 0 C20 1 0.150375 0.544925 0.526894 11.00000 0.91472 0.70230 = 0.05074 0.09932 0.07980 0.74351 AFIX 33 H20A 2 0.173694 0.554439 0.481832 11.00000 -1.50000 H20B 2 0.151793 0.573640 0.556150 11.00000 -1.50000 H20C 2 0.067028 0.530990 0.524258 11.00000 -1.50000 HKLF 4 REM s92 in P2(1)/c REM R1 = 0.0904 for 3791 Fo > 4sig(Fo) and 0.2406 for all 8987 data REM 605 parameters refined using 6 restraints END WGHT 0.1093 0.0000 REM Highest difference peak 0.870, deepest hole -0.607, 1-sigma level 0.095 Q1 1 0.2338 0.5622 0.5348 11.00000 0.05 0.87 Q2 1 0.3062 0.5281 0.5620 11.00000 0.05 0.65 Q3 1 0.0864 0.5195 0.5196 11.00000 0.05 0.61 Q4 1 0.7171 0.3320 0.6566 11.00000 0.05 0.55 Q5 1 0.0716 0.2192 0.7405 11.00000 0.05 0.50 Q6 1 0.7549 0.2956 1.0876 11.00000 0.05 0.43 Q7 1 0.7348 0.5212 0.9189 11.00000 0.05 0.43 Q8 1 0.3013 0.2766 0.7007 11.00000 0.05 0.43 Q9 1 0.6418 0.2507 0.7848 11.00000 0.05 0.41 Q10 1 0.2208 0.4905 0.5426 11.00000 0.05 0.39