15srv176.res created by SHELXL-2014/7 TITL 15srv177 in C2/c #15 REM reset to C2/c #15 REM OMIT -1 3 1 CELL 0.71073 24.8627 9.2747 25.1947 90 110.6439 90 ZERR 8 0.0011 0.0004 0.0011 0 0.0015 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N P UNIT 216 344 32 8 L.S. 7 PLAN 7 SIZE 0.218 0.235 0.238 TEMP -153.15 BOND fmap 2 ACTA REM REM REM WGHT 0.054000 4.008000 FVAR 0.07208 0.03784 0.03204 0.03946 0.03346 0.03536 0.04269 FVAR 0.04368 0.03822 0.03585 0.03692 0.03617 P 4 0.140394 0.373188 0.123326 11.00000 0.00961 0.01473 = 0.01327 0.00236 0.00519 0.00014 N1 3 0.135613 0.433808 0.058885 11.00000 0.00993 0.01658 = 0.01375 0.00288 0.00529 0.00033 N2 3 0.206689 0.334500 0.145649 11.00000 0.01039 0.01998 = 0.01503 0.00378 0.00591 0.00099 N3 3 0.092982 0.241272 0.115409 11.00000 0.01269 0.01603 = 0.01830 0.00354 0.00678 -0.00184 N4 3 0.121221 0.492433 0.161825 11.00000 0.00962 0.01969 = 0.01501 -0.00065 0.00534 -0.00036 C1 1 0.230115 0.368913 0.103891 11.00000 0.01067 0.01465 = 0.01520 0.00033 0.00594 -0.00024 C2 1 0.192083 0.428554 0.055030 11.00000 0.01067 0.01414 = 0.01492 -0.00056 0.00639 -0.00029 C3 1 0.198663 0.496665 0.006745 11.00000 0.01263 0.01436 = 0.01503 -0.00119 0.00676 -0.00223 AFIX 43 H3 2 0.235174 0.492946 0.002623 11.00000 -1.20000 AFIX 0 C4 1 0.155095 0.566414 -0.033479 11.00000 0.01507 0.01435 = 0.01414 -0.00067 0.00639 -0.00239 C5 1 0.099445 0.570246 -0.026409 11.00000 0.01287 0.01994 = 0.01510 0.00251 0.00368 0.00182 AFIX 43 H5 2 0.068177 0.618164 -0.053926 11.00000 -1.20000 AFIX 0 C6 1 0.091505 0.507447 0.018186 11.00000 0.01094 0.01984 = 0.01681 0.00124 0.00438 0.00144 AFIX 43 H6 2 0.054906 0.513460 0.022025 11.00000 -1.20000 AFIX 0 C7 1 0.161558 0.644031 -0.084217 11.00000 0.01697 0.02033 = 0.01441 0.00251 0.00535 -0.00367 C8 1 0.149157 0.805243 -0.080475 11.00000 0.03277 0.02016 = 0.02319 0.00470 0.00524 -0.00543 AFIX 137 H8A 2 0.109857 0.817524 -0.080902 11.00000 21.00000 H8B 2 0.153322 0.855950 -0.112935 11.00000 21.00000 H8C 2 0.176382 0.845096 -0.045203 11.00000 21.00000 AFIX 0 C9 1 0.118285 0.582793 -0.139561 11.00000 0.02670 0.02939 = 0.01460 -0.00117 0.00613 -0.00581 AFIX 137 H9A 2 0.126973 0.480986 -0.143176 11.00000 31.00000 H9B 2 0.121050 0.636865 -0.171919 11.00000 31.00000 H9C 2 0.079265 0.591517 -0.138844 11.00000 31.00000 AFIX 0 C10 1 0.221740 0.626975 -0.086454 11.00000 0.02052 0.04609 = 0.02277 0.01130 0.01134 -0.00181 AFIX 137 H10A 2 0.249898 0.670080 -0.052470 11.00000 41.00000 H10B 2 0.223650 0.675598 -0.120279 11.00000 41.00000 H10C 2 0.230338 0.524290 -0.088051 11.00000 41.00000 AFIX 0 C11 1 0.292107 0.348124 0.118031 11.00000 0.01102 0.01099 = 0.01714 0.00064 0.00521 -0.00009 C12 1 0.328149 0.356778 0.174883 11.00000 0.01426 0.01981 = 0.01707 -0.00097 0.00659 0.00150 AFIX 43 H12 2 0.311852 0.369991 0.203442 11.00000 -1.20000 AFIX 0 C13 1 0.387407 0.346338 0.190189 11.00000 0.01392 0.02258 = 0.02114 -0.00252 0.00325 0.00056 AFIX 43 H13 2 0.411251 0.353914 0.228966 11.00000 -1.20000 AFIX 0 C14 1 0.411959 0.324965 0.149315 11.00000 0.01177 0.02083 = 0.03008 -0.00022 0.00809 0.00229 AFIX 43 H14 2 0.452554 0.320591 0.159711 11.00000 -1.20000 AFIX 0 C15 1 0.376724 0.310028 0.093111 11.00000 0.01801 0.02286 = 0.02534 0.00022 0.01344 0.00445 AFIX 43 H15 2 0.393237 0.292384 0.064988 11.00000 -1.20000 AFIX 0 C16 1 0.317462 0.320628 0.077531 11.00000 0.01567 0.01709 = 0.01783 -0.00131 0.00707 0.00285 AFIX 43 H16 2 0.293813 0.309061 0.038862 11.00000 -1.20000 AFIX 0 C17 1 0.084323 0.128893 0.070651 11.00000 0.01849 0.01620 = 0.02890 -0.00193 0.00995 -0.00390 AFIX 13 H17 2 0.068796 0.042323 0.084069 11.00000 -1.20000 AFIX 0 C18 1 0.038039 0.174173 0.015130 11.00000 0.02280 0.02687 = 0.02523 -0.00514 0.00658 -0.00630 AFIX 137 H18A 2 0.002879 0.199588 0.022165 11.00000 51.00000 H18B 2 0.030040 0.094215 -0.011985 11.00000 51.00000 H18C 2 0.051435 0.257835 -0.000494 11.00000 51.00000 AFIX 0 C19 1 0.138982 0.078534 0.061539 11.00000 0.02552 0.02127 = 0.04004 -0.00604 0.01605 0.00019 AFIX 137 H19A 2 0.154475 0.157590 0.045449 11.00000 61.00000 H19B 2 0.129950 -0.003563 0.035374 11.00000 61.00000 H19C 2 0.167558 0.049298 0.097954 11.00000 61.00000 AFIX 0 C20 1 0.087194 0.185284 0.168634 11.00000 0.01711 0.02637 = 0.02253 0.01023 0.00888 -0.00220 AFIX 13 H20 2 0.095640 0.267920 0.195845 11.00000 -1.20000 AFIX 0 C21 1 0.025860 0.137605 0.159201 11.00000 0.02115 0.03359 = 0.04047 0.01110 0.01705 -0.00355 AFIX 137 H21A 2 -0.000715 0.216667 0.141977 11.00000 71.00000 H21B 2 0.022627 0.111686 0.195667 11.00000 71.00000 H21C 2 0.016223 0.053798 0.133894 11.00000 71.00000 AFIX 0 C22 1 0.131007 0.068330 0.196568 11.00000 0.02471 0.04151 = 0.04391 0.02723 0.00904 0.00448 AFIX 137 H22A 2 0.122309 -0.018263 0.172749 11.00000 81.00000 H22B 2 0.129287 0.045203 0.233890 11.00000 81.00000 H22C 2 0.169629 0.102769 0.201046 11.00000 81.00000 AFIX 0 C23 1 0.164296 0.595869 0.198776 11.00000 0.01583 0.02324 = 0.02302 -0.00719 0.00961 -0.00429 AFIX 13 H23 2 0.141891 0.669967 0.211062 11.00000 -1.20000 AFIX 0 C24 1 0.203753 0.524148 0.252645 11.00000 0.01791 0.04743 = 0.01993 -0.00661 0.00385 -0.00252 AFIX 137 H24A 2 0.180598 0.474447 0.271441 11.00000 91.00000 H24B 2 0.227660 0.597525 0.278166 11.00000 91.00000 H24C 2 0.228452 0.454208 0.243076 11.00000 91.00000 AFIX 0 C25 1 0.197622 0.677753 0.167678 11.00000 0.02938 0.02334 = 0.04358 -0.00758 0.02338 -0.00955 AFIX 137 H25A 2 0.222342 0.610467 0.156826 11.00000 101.00000 H25B 2 0.221367 0.752234 0.192686 11.00000 101.00000 H25C 2 0.170532 0.723072 0.133579 11.00000 101.00000 AFIX 0 C26 1 0.060103 0.530884 0.150800 11.00000 0.01095 0.02645 = 0.01731 -0.00332 0.00485 0.00246 AFIX 13 H26 2 0.035703 0.456928 0.124241 11.00000 -1.20000 AFIX 0 C27 1 0.044264 0.677472 0.122010 11.00000 0.02869 0.03314 = 0.02336 0.00001 0.00799 0.01432 AFIX 137 H27A 2 0.061197 0.754032 0.149676 11.00000 111.00000 H27B 2 0.002356 0.688034 0.107029 11.00000 111.00000 H27C 2 0.059064 0.684497 0.090835 11.00000 111.00000 AFIX 0 C28 1 0.045159 0.527185 0.204809 11.00000 0.01808 0.03799 = 0.02550 -0.00613 0.01389 -0.00248 AFIX 137 H28A 2 0.050983 0.429421 0.220577 11.00000 121.00000 H28B 2 0.004896 0.555231 0.195688 11.00000 121.00000 H28C 2 0.070042 0.594538 0.232708 11.00000 121.00000 AFIX 0 HKLF 4 REM 15srv177 in C2/c #15 REM R1 = 0.0430 for 6485 Fo > 4sig(Fo) and 0.0588 for all 8027 data REM 320 parameters refined using 0 restraints END WGHT 0.0539 4.0234 REM Highest difference peak 0.443, deepest hole -0.339, 1-sigma level 0.052 Q1 1 0.1770 0.3611 0.1372 11.00000 0.05 0.44 Q2 1 0.1172 0.2908 0.1208 11.00000 0.05 0.41 Q3 1 0.3490 0.3156 0.0900 11.00000 0.05 0.37 Q4 1 0.2602 0.3648 0.1088 11.00000 0.05 0.36 Q5 1 0.1100 0.1312 0.1838 11.00000 0.05 0.36 Q6 1 0.3114 0.3747 0.1436 11.00000 0.05 0.35 Q7 1 0.1799 0.5607 -0.0022 11.00000 0.05 0.35 REM The information below was added by Olex2. REM REM R1 = 0.0430 for 6485 Fo > 4sig(Fo) and 0.0588 for all 60480 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.44, deepest hole -0.34 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0588 REM R1_gt = 0.0430 REM wR_ref = 0.1110 REM GOOF = 1.049 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 60480 REM Reflections_gt = 6485 REM Parameters = n/a REM Hole = -0.34 REM Peak = 0.44 REM Flack = n/a