TITL 01SOT104 in P-1 CELL 0.71073 7.9703 12.1281 14.1205 79.138 83.059 77.293 ZERR 2.00 0.0016 0.0024 0.0028 0.030 0.030 0.030 LATT 1 SFAC C H N O SI UNIT 54 72 4 12 2 MERG 2 FMAP 2 PLAN 10 BOND $H OMIT -3 55 OMIT -1 0 1 OMIT 4 2 1 SIZE 0.38 0.14 0.06 TEMP -153 ACTA L.S. 4 WGHT 0.070200 0.525600 EXTI 0.007503 FVAR 0.80664 MOLE 1 C1 1 0.191271 0.817728 0.240301 11.00000 0.01485 0.01683 = 0.01918 -0.00229 -0.00468 -0.00238 C2 1 0.317259 0.709201 0.288147 11.00000 0.01778 0.01694 = 0.02202 -0.00313 -0.00486 -0.00407 AFIX 13 H2 2 0.410337 0.732758 0.316473 11.00000 -1.20000 AFIX 0 C3 1 0.043857 0.677048 0.339023 11.00000 0.01779 0.01884 = 0.02441 -0.00279 -0.00340 -0.00476 AFIX 13 H3 2 0.028374 0.636044 0.286529 11.00000 -1.20000 AFIX 0 C4 1 0.018941 0.805958 0.301083 11.00000 0.01523 0.01829 = 0.02255 -0.00113 -0.00336 -0.00237 AFIX 23 H4A 2 -0.000129 0.850151 0.355005 11.00000 -1.20000 H4B 2 -0.079897 0.832576 0.260534 11.00000 -1.20000 AFIX 0 C5 1 0.344031 0.697877 0.121620 11.00000 0.01745 0.02071 = 0.02242 -0.00482 -0.00291 -0.00424 AFIX 13 H5 2 0.440694 0.733471 0.086405 11.00000 -1.20000 AFIX 0 C6 1 0.184998 0.792045 0.137369 11.00000 0.01806 0.01669 = 0.02117 -0.00318 -0.00480 -0.00349 AFIX 23 H6A 2 0.077876 0.765352 0.132897 11.00000 -1.20000 H6B 2 0.189137 0.861610 0.088253 11.00000 -1.20000 AFIX 0 C7 1 -0.078727 0.650040 0.425931 11.00000 0.02494 0.01502 = 0.02495 -0.00205 -0.00150 -0.00507 C8 1 -0.042560 0.652557 0.519782 11.00000 0.02771 0.02003 = 0.02695 -0.00066 -0.00469 -0.00843 AFIX 43 H8 2 0.068608 0.660800 0.531429 11.00000 -1.20000 AFIX 0 C9 1 -0.168435 0.643060 0.595873 11.00000 0.03584 0.01981 = 0.02294 0.00029 -0.00494 -0.00837 AFIX 43 H9 2 -0.145008 0.645300 0.659794 11.00000 -1.20000 AFIX 0 C10 1 -0.329260 0.630226 0.577128 11.00000 0.02881 0.01808 = 0.02404 0.00265 0.00214 -0.00594 C11 1 -0.366242 0.621763 0.486044 11.00000 0.02465 0.02534 = 0.02742 0.00235 -0.00288 -0.00862 AFIX 43 H11 2 -0.475732 0.609569 0.475445 11.00000 -1.20000 AFIX 0 C12 1 -0.239255 0.631546 0.410513 11.00000 0.02585 0.02607 = 0.02194 -0.00118 -0.00302 -0.00802 AFIX 43 H12 2 -0.261822 0.625576 0.347327 11.00000 -1.20000 AFIX 0 C13 1 0.308291 0.611831 0.065972 11.00000 0.01269 0.01873 = 0.02224 -0.00493 -0.00145 -0.00173 C14 1 0.336267 0.627526 -0.034525 11.00000 0.01674 0.01845 = 0.02303 -0.00176 -0.00006 -0.00417 AFIX 43 H14 2 0.385044 0.690264 -0.067849 11.00000 -1.20000 AFIX 0 C15 1 0.293713 0.552537 -0.086700 11.00000 0.01760 0.02626 = 0.01883 -0.00546 -0.00017 -0.00312 AFIX 43 H15 2 0.310551 0.563782 -0.155327 11.00000 -1.20000 AFIX 0 C16 1 0.225990 0.460937 -0.035329 11.00000 0.01243 0.02011 = 0.02933 -0.00998 -0.00341 -0.00091 C17 1 0.199314 0.441680 0.064486 11.00000 0.01579 0.01820 = 0.02824 -0.00196 -0.00150 -0.00417 AFIX 43 H17 2 0.154197 0.377341 0.097649 11.00000 -1.20000 AFIX 0 C18 1 0.239836 0.518232 0.114819 11.00000 0.01731 0.01992 = 0.01977 -0.00112 -0.00042 -0.00351 AFIX 43 H18 2 0.220931 0.507073 0.183376 11.00000 -1.20000 AFIX 0 C19 1 0.436671 0.979932 0.145354 11.00000 0.01974 0.02064 = 0.02891 -0.00504 -0.00298 -0.00739 AFIX 13 H19 2 0.403841 0.957201 0.086723 11.00000 -1.20000 AFIX 0 C20 1 0.608534 0.900353 0.170672 11.00000 0.02022 0.02964 = 0.05191 -0.00706 -0.00181 -0.00404 AFIX 137 H20A 2 0.693735 0.906741 0.114790 11.00000 -1.50000 H20B 2 0.592229 0.821036 0.187741 11.00000 -1.50000 H20C 2 0.649687 0.922327 0.225697 11.00000 -1.50000 AFIX 0 C21 1 0.464528 1.103602 0.114791 11.00000 0.03013 0.02517 = 0.03845 -0.00392 0.00264 -0.01246 AFIX 137 H21A 2 0.488090 1.132031 0.171346 11.00000 -1.50000 H21B 2 0.360525 1.152478 0.087648 11.00000 -1.50000 H21C 2 0.562723 1.105112 0.065901 11.00000 -1.50000 AFIX 0 C22 1 0.069984 1.085959 0.213589 11.00000 0.02564 0.01725 = 0.03513 -0.00092 -0.00003 -0.00057 AFIX 13 H22 2 0.121274 1.155883 0.203769 11.00000 -1.20000 AFIX 0 C23 1 0.000289 1.086862 0.116460 11.00000 0.02597 0.02594 = 0.04298 0.00450 -0.01050 0.00016 AFIX 137 H23A 2 -0.055813 1.021414 0.122004 11.00000 -1.50000 H23B 2 0.095973 1.081481 0.065857 11.00000 -1.50000 H23C 2 -0.083700 1.158266 0.099631 11.00000 -1.50000 AFIX 0 C24 1 -0.079869 1.104472 0.292171 11.00000 0.03658 0.03068 = 0.05463 -0.00469 0.01198 0.00555 AFIX 137 H24A 2 -0.158893 1.177255 0.272116 11.00000 -1.50000 H24B 2 -0.034150 1.106503 0.353065 11.00000 -1.50000 H24C 2 -0.142081 1.041459 0.301421 11.00000 -1.50000 AFIX 0 C25 1 0.340875 0.955006 0.364937 11.00000 0.04976 0.02526 = 0.02822 -0.00411 -0.00944 -0.01401 AFIX 13 H25 2 0.461198 0.908665 0.361366 11.00000 -1.20000 AFIX 0 C26 1 0.357889 1.074397 0.379174 11.00000 0.09444 0.03200 = 0.03508 -0.00568 -0.02184 -0.02761 AFIX 137 H26A 2 0.245336 1.126776 0.374545 11.00000 -1.50000 H26B 2 0.441133 1.103317 0.328993 11.00000 -1.50000 H26C 2 0.398056 1.069290 0.443070 11.00000 -1.50000 AFIX 0 C27 1 0.248651 0.898060 0.454639 11.00000 0.05340 0.04248 = 0.02743 -0.00597 -0.00629 -0.01680 AFIX 137 H27A 2 0.308390 0.897642 0.511468 11.00000 -1.50000 H27B 2 0.248330 0.819057 0.448186 11.00000 -1.50000 H27C 2 0.129513 0.940603 0.462353 11.00000 -1.50000 AFIX 0 N1 3 -0.468206 0.629354 0.655939 11.00000 0.03562 0.02591 = 0.02431 0.00515 0.00273 -0.00733 N2 3 0.179363 0.380742 -0.088681 11.00000 0.01636 0.03140 = 0.03677 -0.01644 -0.00330 -0.00296 O1 4 0.221035 0.646993 0.361911 11.00000 0.01947 0.01925 = 0.02985 0.00438 -0.00510 -0.00323 O2 4 0.390472 0.641660 0.216352 11.00000 0.02489 0.02391 = 0.02449 -0.00817 -0.01062 0.00657 O3 4 -0.446616 0.659879 0.730975 11.00000 0.05011 0.03507 = 0.02240 -0.00009 0.00507 -0.01054 O4 4 -0.600666 0.600439 0.642608 11.00000 0.03457 0.06489 = 0.03682 -0.00075 0.00551 -0.02039 O5 4 0.179380 0.406095 -0.176658 11.00000 0.03342 0.05679 = 0.03364 -0.02329 0.00155 -0.01632 O6 4 0.140760 0.292018 -0.042111 11.00000 0.03933 0.02365 = 0.05836 -0.01005 -0.01625 -0.01046 SI1 5 0.255473 0.960390 0.243400 11.00000 0.01973 0.01446 = 0.01982 -0.00249 -0.00414 -0.00336 HKLF 4 REM 01SOT104 in P-1 REM R1 = 0.0450 for 4879 Fo > 4sig(Fo) and 0.0576 for all 5893 data REM 332 parameters refined using 0 restraints END WGHT 0.0623 0.5795 REM Highest difference peak 0.666, deepest hole -0.374, 1-sigma level 0.057 Q1 1 0.2308 0.9766 0.3786 11.00000 0.05 0.67 Q2 1 0.3680 0.8719 0.4421 11.00000 0.05 0.61 Q3 1 0.3445 0.9728 0.1796 11.00000 0.05 0.34 Q4 1 0.3766 0.9768 0.1973 11.00000 0.05 0.33 Q5 1 0.1903 0.8056 0.1958 11.00000 0.05 0.32 Q6 1 0.2742 0.9574 0.3126 11.00000 0.05 0.31 Q7 1 -0.0219 0.6612 0.3855 11.00000 0.05 0.31 Q8 1 0.1984 0.4601 0.0176 11.00000 0.05 0.28 Q9 1 -0.3914 0.6305 0.6033 11.00000 0.05 0.28 Q10 1 0.1246 1.0248 0.2386 11.00000 0.05 0.26