TITL jain001 in P2(1)2(1)2(1) CELL 0.71073 7.8876 13.4571 16.1920 90.000 90.000 90.000 ZERR 4.00 0.0030 0.0046 0.0072 0.000 0.000 0.000 LATT -1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H O UNIT 84 112 8 L.S. 20 MERG 4 BOND $H HTAB FMAP 2 PLAN 20 OMIT 9 6 7 OMIT 9 5 7 TEMP -153 ACTA 50 CONF WPDB SIZE 0.192 0.155 0.052 WGHT 0.028300 1.052300 FVAR 0.84521 C1 1 0.907277 -0.137372 -0.031544 11.00000 0.02270 0.02845 = 0.02917 -0.00233 0.00246 -0.00133 AFIX 23 H1A 2 0.808874 -0.162313 0.000250 11.00000 -1.20000 H1B 2 0.864075 -0.089805 -0.073167 11.00000 -1.20000 AFIX 0 C2 1 0.990535 -0.224976 -0.076449 11.00000 0.02834 0.02909 = 0.03312 -0.00715 -0.00065 -0.00429 AFIX 23 H2A 2 1.016807 -0.277982 -0.036029 11.00000 -1.20000 H2B 2 0.910012 -0.252454 -0.117414 11.00000 -1.20000 AFIX 0 C3 1 1.150666 -0.194265 -0.119657 11.00000 0.02847 0.03307 = 0.02626 -0.00227 -0.00155 0.00828 C4 1 1.246304 -0.113493 -0.082946 11.00000 0.02279 0.03313 = 0.02825 0.00237 0.00160 0.00012 AFIX 43 H4A 2 1.350109 -0.094730 -0.108287 11.00000 -1.20000 AFIX 0 C5 1 1.196696 -0.063560 -0.015116 11.00000 0.02495 0.02698 = 0.02189 0.00495 0.00073 0.00292 C6 1 1.312164 0.011544 0.023945 11.00000 0.02073 0.03627 = 0.02881 -0.00195 0.00165 -0.00192 AFIX 23 H6A 2 1.408924 0.024349 -0.013516 11.00000 -1.20000 H6B 2 1.357932 -0.016138 0.076021 11.00000 -1.20000 AFIX 0 C7 1 1.222920 0.109143 0.042368 11.00000 0.02664 0.03133 = 0.02834 -0.00027 -0.00052 -0.00702 AFIX 23 H7A 2 1.190380 0.141528 -0.010192 11.00000 -1.20000 H7B 2 1.301697 0.154065 0.071894 11.00000 -1.20000 AFIX 0 C8 1 1.064808 0.092695 0.094983 11.00000 0.02430 0.02768 = 0.02065 -0.00101 -0.00258 -0.00051 AFIX 13 H8A 2 1.099026 0.063674 0.149339 11.00000 -1.20000 AFIX 0 C9 1 0.943582 0.019870 0.050743 11.00000 0.02185 0.02710 = 0.02038 0.00111 -0.00272 0.00005 AFIX 13 H9A 2 0.913526 0.052221 -0.002894 11.00000 -1.20000 AFIX 0 C10 1 1.027026 -0.081928 0.027644 11.00000 0.02223 0.02434 = 0.02403 -0.00088 0.00034 -0.00032 C11 1 0.775025 0.007008 0.097750 11.00000 0.02327 0.02833 = 0.03543 -0.00677 0.00186 -0.00301 AFIX 23 H11A 2 0.697019 -0.033503 0.063679 11.00000 -1.20000 H11B 2 0.797088 -0.029994 0.149490 11.00000 -1.20000 AFIX 0 C12 1 0.687410 0.105830 0.119203 11.00000 0.02260 0.03106 = 0.03207 -0.00498 0.00205 0.00170 AFIX 23 H12A 2 0.648242 0.138546 0.067872 11.00000 -1.20000 H12B 2 0.587034 0.092751 0.154264 11.00000 -1.20000 AFIX 0 C13 1 0.809618 0.174387 0.164851 11.00000 0.02934 0.02624 = 0.02372 -0.00176 0.00012 0.00193 C14 1 0.967268 0.188692 0.109973 11.00000 0.02965 0.02621 = 0.02196 0.00142 -0.00468 0.00011 AFIX 13 H14A 2 0.923993 0.210283 0.054766 11.00000 -1.20000 AFIX 0 C15 1 1.056730 0.279329 0.147070 11.00000 0.03737 0.02790 = 0.02914 0.00036 -0.00287 -0.00619 AFIX 23 H15A 2 1.128977 0.260265 0.194490 11.00000 -1.20000 H15B 2 1.127080 0.313761 0.105298 11.00000 -1.20000 AFIX 0 C16 1 0.908126 0.344056 0.174635 11.00000 0.04647 0.02822 = 0.01965 0.00294 -0.00679 0.00205 C17 1 0.753017 0.281451 0.178381 11.00000 0.04005 0.02911 = 0.01980 0.00208 -0.00395 0.00312 C18 1 0.852793 0.131724 0.250918 11.00000 0.04223 0.03250 = 0.02649 0.00222 0.00277 0.00761 AFIX 137 H18A 2 0.749517 0.128434 0.284455 11.00000 -1.50000 H18B 2 0.935889 0.174821 0.278152 11.00000 -1.50000 H18C 2 0.900354 0.064860 0.244733 11.00000 -1.50000 AFIX 0 C19 1 1.061643 -0.146032 0.104760 11.00000 0.02946 0.03019 = 0.02774 0.00202 0.00191 0.00157 AFIX 137 H19A 2 1.115951 -0.208383 0.088089 11.00000 -1.50000 H19B 2 0.954309 -0.160624 0.132729 11.00000 -1.50000 H19C 2 1.136668 -0.109827 0.142470 11.00000 -1.50000 AFIX 0 C20 1 0.594490 0.311467 0.193531 11.00000 0.04310 0.02949 = 0.03062 0.00140 0.00821 0.00414 AFIX 43 H20A 2 0.509992 0.261168 0.192797 11.00000 -1.20000 AFIX 0 C21 1 0.533973 0.414272 0.211452 11.00000 0.05168 0.03689 = 0.04323 0.00396 0.01485 0.00958 AFIX 137 H21A 2 0.480809 0.415898 0.266138 11.00000 -1.50000 H21B 2 0.450997 0.434239 0.169572 11.00000 -1.50000 H21D 2 0.630364 0.460205 0.210417 11.00000 -1.50000 AFIX 0 O1 3 1.200551 -0.237789 -0.181818 11.00000 0.03597 0.05379 = 0.03347 -0.01524 0.00483 0.00454 O2 3 0.920114 0.432285 0.190305 11.00000 0.05814 0.02438 = 0.04677 -0.00337 -0.00875 -0.00042 HKLF 4 REM jain001 in P2(1)2(1)2(1) REM R1 = 0.0489 for 1887 Fo > 4sig(Fo) and 0.0744 for all 2324 data REM 211 parameters refined using 0 restraints END WGHT 0.0173 1.0771 REM Highest difference peak 0.241, deepest hole -0.218, 1-sigma level 0.052 Q1 1 1.2587 -0.1836 0.1910 11.00000 0.05 0.24 Q2 1 1.2715 -0.1253 -0.0312 11.00000 0.05 0.23 Q3 1 1.0555 0.4416 0.2470 11.00000 0.05 0.23 Q4 1 0.6841 0.3002 0.1445 11.00000 0.05 0.22 Q5 1 1.1733 -0.1618 -0.1965 11.00000 0.05 0.21 Q6 1 1.0749 0.4590 0.1632 11.00000 0.05 0.20 Q7 1 0.8049 -0.1193 0.1654 11.00000 0.05 0.20 Q8 1 1.2038 -0.0770 -0.0581 11.00000 0.05 0.19 Q9 1 1.0445 0.0054 0.0600 11.00000 0.05 0.19 Q10 1 0.7725 0.3601 0.1646 11.00000 0.05 0.19 Q11 1 0.4116 0.3222 0.1137 11.00000 0.05 0.19 Q12 1 0.4979 0.2775 0.1476 11.00000 0.05 0.19 Q13 1 0.7772 0.1446 0.1427 11.00000 0.05 0.18 Q14 1 0.9491 -0.1574 -0.0643 11.00000 0.05 0.18 Q15 1 0.9008 0.1989 0.2229 11.00000 0.05 0.18 Q16 1 1.0254 -0.0769 -0.1233 11.00000 0.05 0.18 Q17 1 1.0901 -0.1784 -0.1956 11.00000 0.05 0.18 Q18 1 0.7743 0.2368 0.1613 11.00000 0.05 0.18 Q19 1 1.0477 0.2587 0.2661 11.00000 0.05 0.17 Q20 1 0.9340 -0.2774 -0.0119 11.00000 0.05 0.17