TITL 03SRC0102 in P2(1) CELL 0.71073 5.4663 17.8280 8.1473 90.000 90.423 90.000 ZERR 2.00 0.0002 0.0012 0.0005 0.000 0.003 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H O S UNIT 30 40 10 2 SHEL 7 0.84 TEMP -153 SIZE 0.3 0.15 0.1 ACTA FMAP 2 PLAN 20 BOND L.S. 4 WGHT 0.129800 0.076400 EXTI 0.023770 FVAR 0.61299 MOLE 1 S1 4 0.667044 0.772275 0.997308 11.00000 0.03323 0.06720 = 0.03382 -0.01752 0.00941 -0.01075 O3 3 0.462385 0.740588 0.880088 11.00000 0.03854 0.04602 = 0.02974 -0.00714 0.00290 -0.00747 O2 3 0.387719 0.631031 0.637617 11.00000 0.03430 0.04582 = 0.03066 -0.01048 0.00324 -0.00328 C14 1 0.600860 0.778716 1.325217 11.00000 0.03653 0.04400 = 0.03544 0.00365 0.00084 0.00285 AFIX 43 H14 2 0.742020 0.747820 1.333416 11.00000 -1.20000 AFIX 0 C9 1 0.509998 0.799825 1.173658 11.00000 0.02660 0.03522 = 0.02917 -0.00756 0.00500 -0.00546 C11 1 0.190440 0.867680 1.301268 11.00000 0.03890 0.03652 = 0.04425 -0.00020 0.00468 0.00898 AFIX 43 H11 2 0.048321 0.898158 1.293019 11.00000 -1.20000 AFIX 0 C12 1 0.277435 0.847741 1.454205 11.00000 0.04540 0.02816 = 0.03107 -0.00059 0.01084 -0.00676 O4 3 0.831349 0.713020 1.039351 11.00000 0.02913 0.10137 = 0.05993 -0.03783 -0.00275 0.01565 O1 3 0.113906 0.537059 0.622719 11.00000 0.06205 0.04196 = 0.04056 -0.00738 0.01114 -0.01626 C8 1 0.357039 0.667520 0.915377 11.00000 0.03442 0.04066 = 0.03188 -0.00026 0.00317 0.00013 AFIX 23 H8A 2 0.246246 0.670444 1.010740 11.00000 -1.20000 H8B 2 0.487085 0.630381 0.939440 11.00000 -1.20000 AFIX 0 C15 1 0.150425 0.873973 1.606708 11.00000 0.06438 0.05035 = 0.04244 -0.00232 0.01901 0.00109 AFIX 137 H15A 2 0.072430 0.922557 1.585634 11.00000 -1.50000 H15B 2 0.270268 0.879218 1.696025 11.00000 -1.50000 H15C 2 0.025732 0.837255 1.637938 11.00000 -1.50000 AFIX 0 C13 1 0.484049 0.803066 1.463986 11.00000 0.04547 0.04334 = 0.02947 0.00606 0.00060 0.00166 AFIX 43 H13 2 0.546253 0.788976 1.568716 11.00000 -1.20000 AFIX 0 C7 1 0.218994 0.646387 0.764178 11.00000 0.02916 0.03569 = 0.02840 0.00047 0.00421 0.00241 AFIX 13 H7 2 0.111318 0.689072 0.730149 11.00000 -1.20000 AFIX 0 C10 1 0.305456 0.844307 1.159048 11.00000 0.03868 0.05165 = 0.02990 0.00134 0.00175 0.00267 AFIX 43 H10 2 0.244509 0.858658 1.054160 11.00000 -1.20000 AFIX 0 C3 1 0.064089 0.573574 0.774086 11.00000 0.03483 0.03957 = 0.03225 0.00017 0.00373 -0.00254 AFIX 13 H3 2 -0.113591 0.586589 0.779803 11.00000 -1.20000 AFIX 0 O5 3 0.756712 0.835743 0.913074 11.00000 0.07271 0.09805 = 0.04233 -0.01434 0.02483 -0.04779 C4 1 0.262324 0.583422 0.524125 11.00000 0.03561 0.04023 = 0.03460 -0.00774 0.00340 -0.00586 C6 1 0.100244 0.628636 0.409319 11.00000 0.07205 0.05192 = 0.03763 -0.00208 -0.01487 -0.00344 AFIX 137 H6A 2 0.022592 0.595002 0.329325 11.00000 -1.50000 H6B 2 0.199538 0.665851 0.351509 11.00000 -1.50000 H6C 2 -0.026194 0.654289 0.472892 11.00000 -1.50000 AFIX 0 C1 1 -0.014952 0.505130 1.032322 11.00000 0.09939 0.05479 = 0.04647 0.00129 0.00571 -0.01584 AFIX 93 H1A 2 -0.172962 0.527142 1.037684 11.00000 -1.20000 H1B 2 0.037744 0.471355 1.115553 11.00000 -1.20000 AFIX 0 C2 1 0.129821 0.521300 0.910534 11.00000 0.06470 0.04287 = 0.04757 0.00276 -0.00492 -0.00952 AFIX 43 H2 2 0.286661 0.498373 0.908677 11.00000 -1.20000 AFIX 0 C5 1 0.447317 0.536618 0.436602 11.00000 0.05051 0.07687 = 0.06135 -0.03602 0.00370 0.00593 AFIX 137 H5A 2 0.555258 0.512314 0.517110 11.00000 -1.50000 H5B 2 0.544584 0.568638 0.364279 11.00000 -1.50000 H5C 2 0.363296 0.498240 0.371082 11.00000 -1.50000 HKLF 4 REM 03SRC0102 in P2(1) REM R1 = 0.0418 for 2315 Fo > 4sig(Fo) and 0.0538 for all 2685 data REM 194 parameters refined using 1 restraints END WGHT 0.0628 0.0345 REM Highest difference peak 0.208, deepest hole -0.233, 1-sigma level 0.041 Q1 1 0.2635 0.6180 0.3833 11.00000 0.05 0.21 Q2 1 0.5929 0.7854 1.0908 11.00000 0.05 0.20 Q3 1 0.9874 0.7210 1.0586 11.00000 0.05 0.16 Q4 1 -0.1000 0.6390 0.5080 11.00000 0.05 0.16 Q5 1 -0.0036 0.8784 1.6068 11.00000 0.05 0.14 Q6 1 0.2654 0.8396 1.0176 11.00000 0.05 0.14 Q7 1 0.2647 0.5805 1.0981 11.00000 0.05 0.14 Q8 1 0.4659 0.5004 0.5235 11.00000 0.05 0.13 Q9 1 0.7406 0.7230 0.7539 11.00000 0.05 0.13 Q10 1 0.7742 0.7355 0.7785 11.00000 0.05 0.13 Q11 1 0.2165 0.6254 0.6260 11.00000 0.05 0.13 Q12 1 0.7767 0.7684 1.3348 11.00000 0.05 0.13 Q13 1 0.2974 0.5210 0.9436 11.00000 0.05 0.13 Q14 1 0.8317 0.7640 1.0089 11.00000 0.05 0.13 Q15 1 1.0037 0.7760 0.9651 11.00000 0.05 0.13 Q16 1 0.2245 0.5426 0.6528 11.00000 0.05 0.12 Q17 1 0.6323 0.7975 1.2351 11.00000 0.05 0.12 Q18 1 0.0446 0.7019 0.8428 11.00000 0.05 0.12 Q19 1 0.1399 0.8644 1.7110 11.00000 0.05 0.12 Q20 1 0.1194 0.5822 0.4930 11.00000 0.05 0.12