TITL 01SRC413 in P2(1)/n CELL 0.71073 11.8293 10.3312 21.6318 90.000 100.203 90.000 ZERR 4.00 0.0002 0.0002 0.0005 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O P UNIT 88 128 12 28 12 MERG 2 OMIT -3.00 55.00 OMIT -3 0 7 OMIT 4 3 0 OMIT -5 1 5 OMIT 1 0 9 OMIT 2 2 7 OMIT 1 1 10 FMAP 2 PLAN 10 SIZE 0.07 0.20 0.26 ACTA BOND $H CONF L.S. 4 TEMP 20.00 WGHT 0.077600 1.301600 EXTI 0.006126 FVAR 0.36095 C1 1 0.302114 0.945534 0.212755 11.00000 0.09292 0.05656 = 0.06642 0.01899 0.01859 0.00884 AFIX 137 H1A 2 0.298131 0.896099 0.174853 11.00000 -1.50000 H1B 2 0.290223 0.889332 0.246360 11.00000 -1.50000 H1C 2 0.376319 0.985498 0.223149 11.00000 -1.50000 AFIX 0 C2 1 0.368179 0.889943 0.035404 11.00000 0.13789 0.05798 = 0.07849 0.00696 0.03829 0.02833 AFIX 137 H2A 2 0.406686 0.915604 0.076415 11.00000 -1.50000 H2B 2 0.421962 0.848464 0.013426 11.00000 -1.50000 H2C 2 0.307339 0.830737 0.039399 11.00000 -1.50000 AFIX 0 C3 1 -0.004029 1.165337 0.141864 11.00000 0.04640 0.06653 = 0.07904 -0.00088 0.01050 -0.01678 AFIX 23 H3A 2 -0.014340 1.105064 0.174796 11.00000 -1.20000 H3B 2 -0.008061 1.117210 0.103032 11.00000 -1.20000 AFIX 0 C4 1 -0.095365 1.264508 0.134517 11.00000 0.04637 0.10352 = 0.11607 -0.00484 0.02356 -0.00636 AFIX 23 H4A 2 -0.169453 1.223657 0.133675 11.00000 -1.20000 H4B 2 -0.081851 1.324292 0.169629 11.00000 -1.20000 AFIX 0 C5 1 -0.194570 1.406552 0.058768 11.00000 0.06941 0.12026 = 0.14818 -0.04722 -0.02144 0.04546 AFIX 23 H5A 2 -0.203629 1.467642 0.091591 11.00000 -1.20000 H5B 2 -0.261483 1.350634 0.051500 11.00000 -1.20000 AFIX 0 C6 1 -0.184930 1.477131 0.000399 11.00000 0.10544 0.08440 = 0.16334 -0.02374 -0.04991 0.03309 AFIX 23 H6A 2 -0.252920 1.529745 -0.012535 11.00000 -1.20000 H6B 2 -0.118730 1.534091 0.007962 11.00000 -1.20000 AFIX 0 C7 1 -0.136726 1.451458 -0.097968 11.00000 0.06764 0.10398 = 0.18968 0.06924 0.00048 0.00999 AFIX 23 H7A 2 -0.075866 1.512481 -0.082665 11.00000 -1.20000 H7B 2 -0.200160 1.498814 -0.122380 11.00000 -1.20000 AFIX 0 C8 1 -0.094868 1.353788 -0.137365 11.00000 0.08014 0.18233 = 0.10443 0.06208 -0.00737 0.02594 AFIX 23 H8A 2 -0.151439 1.285072 -0.145437 11.00000 -1.20000 H8B 2 -0.089210 1.393089 -0.177427 11.00000 -1.20000 AFIX 0 C9 1 0.008413 1.202255 -0.064667 11.00000 0.06847 0.08083 = 0.09401 0.01108 0.00836 -0.00976 AFIX 23 H9A 2 -0.058041 1.147216 -0.077478 11.00000 -1.20000 H9B 2 0.000121 1.244560 -0.025689 11.00000 -1.20000 AFIX 0 C10 1 0.110883 1.124658 -0.054815 11.00000 0.07506 0.07601 = 0.06615 -0.00490 -0.01115 -0.01186 AFIX 23 H10A 2 0.125811 1.095014 -0.095151 11.00000 -1.20000 H10B 2 0.098515 1.048960 -0.030334 11.00000 -1.20000 AFIX 0 C11 1 0.546421 1.178701 0.172362 11.00000 0.04170 0.04177 = 0.05155 0.00535 0.01073 -0.00293 C12 1 0.580866 1.201122 0.236379 11.00000 0.06787 0.07039 = 0.05990 -0.00148 -0.00812 0.01358 AFIX 43 H12 2 0.543633 1.263873 0.256195 11.00000 -1.20000 AFIX 0 C13 1 0.669922 1.130954 0.270768 11.00000 0.07903 0.09113 = 0.07600 0.01047 -0.01861 0.01049 AFIX 43 H13 2 0.692197 1.146912 0.313503 11.00000 -1.20000 AFIX 0 C14 1 0.725534 1.038152 0.242342 11.00000 0.05544 0.07517 = 0.11446 0.02507 -0.00358 0.00906 AFIX 43 H14 2 0.785032 0.990652 0.265663 11.00000 -1.20000 AFIX 0 C15 1 0.693024 1.015835 0.179513 11.00000 0.05808 0.05756 = 0.12305 0.00746 0.02860 0.01509 AFIX 43 H15 2 0.730768 0.952643 0.160259 11.00000 -1.20000 AFIX 0 C16 1 0.603561 1.086670 0.143461 11.00000 0.05328 0.05620 = 0.07267 -0.00102 0.02028 0.00167 AFIX 43 H16 2 0.583058 1.071680 0.100544 11.00000 -1.20000 AFIX 0 C17 1 0.462170 1.431082 0.132492 11.00000 0.03962 0.04268 = 0.04422 0.00195 0.00605 0.00203 C18 1 0.439043 1.512522 0.179554 11.00000 0.06096 0.04972 = 0.05625 -0.00508 0.01122 0.00182 AFIX 43 H18 2 0.399967 1.481046 0.210121 11.00000 -1.20000 AFIX 0 C19 1 0.473739 1.640150 0.181273 11.00000 0.08669 0.04390 = 0.07676 -0.00790 0.00245 0.00540 AFIX 43 H19 2 0.457688 1.694437 0.212907 11.00000 -1.20000 AFIX 0 C20 1 0.531394 1.687024 0.136853 11.00000 0.08029 0.03947 = 0.09227 0.00681 -0.00720 -0.00548 AFIX 43 H20 2 0.554600 1.773149 0.138457 11.00000 -1.20000 AFIX 0 C21 1 0.555428 1.608829 0.090026 11.00000 0.07249 0.06083 = 0.08558 0.02330 0.01705 -0.01163 AFIX 43 H21 2 0.595231 1.641540 0.060038 11.00000 -1.20000 AFIX 0 C22 1 0.520225 1.479722 0.087177 11.00000 0.05995 0.05186 = 0.06311 0.00521 0.01985 -0.00239 AFIX 43 H22 2 0.535636 1.426486 0.055008 11.00000 -1.20000 AFIX 0 N1 3 0.211244 1.082679 0.086029 11.00000 0.06009 0.04232 = 0.04496 -0.00563 0.01408 -0.01184 N2 3 0.393680 1.213711 0.059842 11.00000 0.04838 0.05400 = 0.03803 -0.00303 0.01290 -0.00493 N3 3 0.322117 1.247995 0.172280 11.00000 0.04230 0.05168 = 0.03704 -0.00641 0.01186 -0.00703 O1 4 0.214931 1.043696 0.203643 11.00000 0.07089 0.05119 = 0.05191 0.01099 0.02521 -0.00292 O2 4 0.321817 1.000541 0.001459 11.00000 0.09946 0.04608 = 0.05374 -0.00722 0.02561 0.00749 O4 4 -0.094790 1.331978 0.077660 11.00000 0.05296 0.08553 = 0.13218 0.00933 0.00605 0.00852 O5 4 -0.173358 1.389607 -0.046896 11.00000 0.08609 0.07150 = 0.13226 0.00825 0.00778 -0.00003 O6 4 0.013555 1.297561 -0.111895 11.00000 0.06728 0.13019 = 0.09272 0.04768 0.00650 0.01123 O7 4 0.210926 1.194353 -0.022546 11.00000 0.06691 0.05329 = 0.04425 0.00436 -0.00420 -0.00854 O3 4 0.106574 1.228163 0.157762 11.00000 0.03863 0.04871 = 0.06392 -0.01018 0.01236 -0.00577 P1 5 0.219225 1.151585 0.152048 11.00000 0.04549 0.03885 = 0.04039 -0.00060 0.01289 -0.00469 P2 5 0.286830 1.124796 0.035773 11.00000 0.05687 0.03905 = 0.03596 -0.00296 0.01005 -0.00240 P3 5 0.421386 1.263065 0.131075 11.00000 0.03910 0.04161 = 0.03638 -0.00108 0.00974 -0.00160 HKLF 4 REM 01SRC413 in P2(1)/n REM R1 = 0.0518 for 4160 Fo > 4sig(Fo) and 0.0793 for all 5841 data REM 319 parameters refined using 0 restraints END WGHT 0.0743 1.2341 REM Highest difference peak 0.459, deepest hole -0.312, 1-sigma level 0.054 Q1 1 0.0421 1.1877 -0.1060 11.00000 0.05 0.46 Q2 1 -0.1028 1.3868 0.1211 11.00000 0.05 0.39 Q3 1 0.0702 1.1779 -0.0247 11.00000 0.05 0.39 Q4 1 0.2830 0.8703 0.0083 11.00000 0.05 0.29 Q5 1 0.3785 0.9927 0.0353 11.00000 0.05 0.25 Q6 1 0.1947 1.1082 0.0818 11.00000 0.05 0.24 Q7 1 0.3996 1.2192 0.0460 11.00000 0.05 0.24 Q8 1 0.2560 1.1077 -0.0259 11.00000 0.05 0.22 Q9 1 0.6244 1.1596 0.1123 11.00000 0.05 0.20 Q10 1 0.3455 1.2775 0.2464 11.00000 0.05 0.19