TITL 2006slh0986 in P2(1)2(1)2(1) CELL 0.69050 12.1130 16.3070 19.2570 90.000 90.000 90.000 ZERR 4.00 0.0050 0.0060 0.0080 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N S NI UNIT 160 208 4 16 4 MERG 2 OMIT -3.00 55.00 OMIT 0 16 1 OMIT 1 1 7 FMAP 2 PLAN 10 SIZE 0.02 0.02 0.15 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.059000 EXTI 0.010130 FVAR 0.15891 MOLE 1 C1 1 0.222598 -0.208722 0.660500 11.00000 0.03416 0.03252 = 0.02582 0.00205 0.00009 -0.00297 AFIX 43 H1 2 0.227772 -0.265016 0.672774 11.00000 -1.20000 AFIX 0 C2 1 0.313217 -0.160025 0.667362 11.00000 0.03175 0.03190 = 0.02507 -0.00273 0.00129 -0.00294 C3 1 0.420865 -0.191065 0.692022 11.00000 0.03732 0.02956 = 0.02567 -0.00080 0.00218 0.00149 C4 1 0.427324 -0.261708 0.736661 11.00000 0.03514 0.04024 = 0.02415 0.00491 -0.00159 -0.00578 AFIX 43 H4 2 0.361676 -0.290504 0.748234 11.00000 -1.20000 AFIX 0 C5 1 0.524896 -0.287862 0.762420 11.00000 0.04419 0.02843 = 0.03092 0.00586 -0.00281 0.00113 AFIX 43 H5 2 0.526597 -0.334598 0.791853 11.00000 -1.20000 AFIX 0 C6 1 0.625194 -0.246614 0.746229 11.00000 0.03953 0.02995 = 0.02491 -0.00311 -0.00023 0.00377 C7 1 0.727811 -0.270480 0.775483 11.00000 0.04598 0.03449 = 0.02881 -0.00284 -0.00632 0.01036 AFIX 43 H7 2 0.731299 -0.316713 0.805420 11.00000 -1.20000 AFIX 0 C8 1 0.822091 -0.227084 0.760737 11.00000 0.03833 0.04189 = 0.02871 -0.00376 0.00017 0.00810 AFIX 43 H8 2 0.890047 -0.242281 0.781736 11.00000 -1.20000 AFIX 0 C9 1 0.818386 -0.159602 0.714234 11.00000 0.03302 0.03843 = 0.03084 0.00242 0.00056 0.00363 AFIX 43 H9 2 0.884309 -0.131060 0.702829 11.00000 -1.20000 AFIX 0 C10 1 0.720543 -0.135711 0.685949 11.00000 0.03241 0.03510 = 0.03105 0.00247 0.00174 0.00431 AFIX 43 H10 2 0.718995 -0.090068 0.655308 11.00000 -1.20000 AFIX 0 C11 1 0.621189 -0.177454 0.701255 11.00000 0.03590 0.03001 = 0.02074 -0.00169 0.00071 0.00313 C12 1 0.518144 -0.152296 0.675295 11.00000 0.03165 0.03157 = 0.02298 0.00215 -0.00315 0.00259 AFIX 43 H12 2 0.515581 -0.106493 0.644853 11.00000 -1.20000 AFIX 0 C13 1 -0.040825 0.071543 0.552437 11.00000 0.02953 0.03614 = 0.02797 0.00136 -0.00077 0.00460 AFIX 43 H13 2 -0.109553 0.092834 0.536954 11.00000 -1.20000 AFIX 0 C14 1 0.048091 0.121341 0.551914 11.00000 0.03217 0.03876 = 0.02167 -0.00318 -0.00299 0.00276 C15 1 0.046656 0.207330 0.528795 11.00000 0.03037 0.03124 = 0.02359 -0.00060 0.00122 0.00580 C16 1 0.119564 0.264682 0.554474 11.00000 0.03212 0.03665 = 0.02086 -0.00130 0.00256 0.00770 AFIX 43 H16 2 0.173428 0.247613 0.587290 11.00000 -1.20000 AFIX 0 C17 1 0.117418 0.347667 0.533995 11.00000 0.03179 0.03256 = 0.02552 -0.00006 0.00246 0.00491 C18 1 0.192031 0.406803 0.561257 11.00000 0.03357 0.03437 = 0.02932 0.00147 0.00070 0.00700 AFIX 43 H18 2 0.244936 0.390750 0.595043 11.00000 -1.20000 AFIX 0 C19 1 0.188440 0.486401 0.539391 11.00000 0.03623 0.03882 = 0.04204 -0.00063 0.00432 -0.00075 AFIX 43 H19 2 0.238445 0.525260 0.558407 11.00000 -1.20000 AFIX 0 C20 1 0.111148 0.511552 0.488796 11.00000 0.04429 0.03386 = 0.04884 0.01214 0.00556 0.00473 AFIX 43 H20 2 0.110303 0.566830 0.473230 11.00000 -1.20000 AFIX 0 C21 1 0.037559 0.456302 0.462243 11.00000 0.03719 0.04267 = 0.03636 0.01173 0.00181 0.00662 AFIX 43 H21 2 -0.015089 0.473795 0.428813 11.00000 -1.20000 AFIX 0 C22 1 0.038756 0.373462 0.483870 11.00000 0.03104 0.03732 = 0.02535 0.00396 0.00309 0.00510 C23 1 -0.036357 0.314256 0.458054 11.00000 0.03383 0.04402 = 0.02986 0.00705 -0.00499 0.00521 AFIX 43 H23 2 -0.090627 0.330545 0.425219 11.00000 -1.20000 AFIX 0 C24 1 -0.032720 0.234443 0.479157 11.00000 0.03818 0.04211 = 0.02637 -0.00134 -0.00316 0.00089 AFIX 43 H24 2 -0.083957 0.196261 0.460460 11.00000 -1.20000 AFIX 0 S1 4 0.099213 -0.171183 0.630269 11.00000 0.03178 0.03286 = 0.03812 0.00075 -0.00073 -0.00317 S2 4 0.300420 -0.057207 0.646176 11.00000 0.03087 0.02997 = 0.02861 0.00086 -0.00029 -0.00082 S3 4 -0.035451 -0.027991 0.579657 11.00000 0.03166 0.03569 = 0.03495 0.00054 -0.00147 -0.00348 S4 4 0.171866 0.080279 0.582888 11.00000 0.03021 0.03090 = 0.02887 -0.00054 -0.00338 0.00040 NI1 5 0.133282 -0.044134 0.610351 11.00000 0.03029 0.02991 = 0.02484 -0.00138 -0.00029 -0.00118 MOLE 2 C25 1 0.664348 0.418491 0.068021 11.00000 0.03994 0.03634 = 0.02456 -0.00226 0.00106 0.00081 AFIX 23 H25A 2 0.698416 0.446201 0.027609 11.00000 -1.20000 H25B 2 0.583391 0.419581 0.061024 11.00000 -1.20000 AFIX 0 C26 1 0.701576 0.329629 0.067961 11.00000 0.05463 0.03525 = 0.02777 -0.00191 -0.00481 0.00433 AFIX 23 H26A 2 0.782662 0.326911 0.061944 11.00000 -1.20000 H26B 2 0.682697 0.303756 0.112927 11.00000 -1.20000 AFIX 0 C27 1 0.645168 0.283824 0.009281 11.00000 0.06509 0.04295 = 0.02807 -0.00762 0.00294 -0.00923 AFIX 23 H27A 2 0.649680 0.317250 -0.033541 11.00000 -1.20000 H27B 2 0.566105 0.276817 0.020878 11.00000 -1.20000 AFIX 0 C28 1 0.695579 0.199955 -0.004772 11.00000 0.08864 0.03348 = 0.03603 0.00052 0.00302 -0.01018 AFIX 137 H28A 2 0.773484 0.206439 -0.017356 11.00000 -1.50000 H28B 2 0.655943 0.173459 -0.043045 11.00000 -1.50000 H28C 2 0.689769 0.165965 0.037038 11.00000 -1.50000 AFIX 0 C29 1 0.624051 0.437228 0.194201 11.00000 0.03599 0.03070 = 0.02535 0.00089 -0.00137 0.00265 AFIX 23 H29A 2 0.636703 0.377500 0.198838 11.00000 -1.20000 H29B 2 0.653103 0.463662 0.236721 11.00000 -1.20000 AFIX 0 C30 1 0.500808 0.452049 0.191139 11.00000 0.03361 0.03886 = 0.03170 0.00057 0.00327 0.00085 AFIX 23 H30A 2 0.472091 0.435583 0.145071 11.00000 -1.20000 H30B 2 0.485247 0.511130 0.197780 11.00000 -1.20000 AFIX 0 C31 1 0.443684 0.402310 0.247902 11.00000 0.03556 0.03022 = 0.04043 0.00157 0.00405 -0.00109 AFIX 23 H31A 2 0.452614 0.343147 0.237833 11.00000 -1.20000 H31B 2 0.479786 0.413726 0.293000 11.00000 -1.20000 AFIX 0 C32 1 0.321761 0.422101 0.253506 11.00000 0.03935 0.03390 = 0.05273 -0.00662 0.00895 -0.00336 AFIX 137 H32A 2 0.312602 0.479213 0.268259 11.00000 -1.50000 H32B 2 0.287337 0.385660 0.287693 11.00000 -1.50000 H32C 2 0.286506 0.414227 0.208189 11.00000 -1.50000 AFIX 0 C33 1 0.664249 0.556933 0.117130 11.00000 0.03269 0.03086 = 0.02855 0.00604 0.00025 -0.00051 AFIX 23 H33A 2 0.708860 0.574638 0.076747 11.00000 -1.20000 H33B 2 0.585575 0.560733 0.103578 11.00000 -1.20000 AFIX 0 C34 1 0.684461 0.615494 0.175638 11.00000 0.04009 0.03633 = 0.03252 0.00552 -0.00178 0.00191 AFIX 23 H34A 2 0.762759 0.612110 0.190099 11.00000 -1.20000 H34B 2 0.638056 0.599963 0.215862 11.00000 -1.20000 AFIX 0 C35 1 0.657352 0.704334 0.153757 11.00000 0.04257 0.03050 = 0.03324 -0.00006 -0.00478 0.00284 AFIX 23 H35A 2 0.583428 0.705355 0.131848 11.00000 -1.20000 H35B 2 0.654296 0.739244 0.195774 11.00000 -1.20000 AFIX 0 C36 1 0.740964 0.740294 0.103412 11.00000 0.05090 0.03748 = 0.03813 0.00355 0.00193 -0.00316 AFIX 137 H36A 2 0.815080 0.736456 0.123557 11.00000 -1.50000 H36B 2 0.723018 0.797954 0.094561 11.00000 -1.50000 H36C 2 0.738712 0.709661 0.059652 11.00000 -1.50000 AFIX 0 C37 1 0.812285 0.458018 0.152755 11.00000 0.03086 0.03714 = 0.02299 -0.00189 -0.00417 0.00550 AFIX 23 H37A 2 0.826064 0.489801 0.195691 11.00000 -1.20000 H37B 2 0.826129 0.399533 0.163448 11.00000 -1.20000 AFIX 0 C38 1 0.893931 0.485508 0.097632 11.00000 0.03876 0.04543 = 0.03072 0.00710 -0.00002 -0.00095 AFIX 23 H38A 2 0.883336 0.544599 0.087902 11.00000 -1.20000 H38B 2 0.880479 0.454782 0.054108 11.00000 -1.20000 AFIX 0 C39 1 1.013017 0.470466 0.122318 11.00000 0.03377 0.04830 = 0.03599 -0.00569 0.00478 0.00431 AFIX 23 H39A 2 1.020227 0.412694 0.137453 11.00000 -1.20000 H39B 2 1.064039 0.479030 0.082816 11.00000 -1.20000 AFIX 0 C40 1 1.046651 0.525967 0.181311 11.00000 0.03905 0.07913 = 0.05160 -0.01427 -0.00158 -0.00341 AFIX 137 H40A 2 1.034469 0.583243 0.167944 11.00000 -1.50000 H40B 2 1.124996 0.517567 0.191831 11.00000 -1.50000 H40C 2 1.002338 0.513147 0.222482 11.00000 -1.50000 AFIX 0 N1 3 0.690805 0.468110 0.132399 11.00000 0.03332 0.02924 = 0.02288 0.00441 -0.00017 0.00035 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM 2006slh0986 in P2(1)2(1)2(1) REM R1 = 0.0529 for 6360 Fo > 4sig(Fo) and 0.0679 for all 7715 data REM 420 parameters refined using 0 restraints END WGHT 0.0589 0.0000 REM Highest difference peak 0.360, deepest hole -0.421, 1-sigma level 0.074 Q1 1 0.2139 0.0043 0.5923 11.00000 0.05 0.36 Q2 1 0.0951 0.0425 0.6153 11.00000 0.05 0.30 Q3 1 -0.0262 0.1435 0.4257 11.00000 0.05 0.29 Q4 1 0.0380 -0.0135 0.6149 11.00000 0.05 0.29 Q5 1 0.1568 0.1641 0.5858 11.00000 0.05 0.28 Q6 1 0.1958 -0.0820 0.6449 11.00000 0.05 0.27 Q7 1 0.0745 -0.0386 0.6525 11.00000 0.05 0.26 Q8 1 1.0962 0.4068 0.0816 11.00000 0.05 0.26 Q9 1 0.8671 0.2433 0.0014 11.00000 0.05 0.26 Q10 1 0.4664 -0.1803 0.6571 11.00000 0.05 0.25