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 0.84661 C1 1 0.90705 -0.13742 -0.03155 11.00000 0.02253 0.02871 = 0.02914 -0.00250 0.00248 -0.00119 AFIX 23 H1A 2 0.81175 -0.16168 -0.00067 11.00000 -1.20000 H1B 2 0.86500 -0.09128 -0.07186 11.00000 -1.20000 AFIX 0 C2 1 0.99032 -0.22487 -0.07651 11.00000 0.02852 0.02904 = 0.03350 -0.00754 -0.00061 -0.00453 AFIX 23 H2A 2 0.91224 -0.25143 -0.11627 11.00000 -1.20000 H2B 2 1.01565 -0.27634 -0.03736 11.00000 -1.20000 AFIX 0 C3 1 1.15070 -0.19429 -0.11971 11.00000 0.02889 0.03343 = 0.02579 -0.00242 -0.00164 0.00801 C4 1 1.24630 -0.11352 -0.08281 11.00000 0.02265 0.03311 = 0.02864 0.00244 0.00200 0.00025 AFIX 43 H4A 2 1.35135 -0.09462 -0.10830 11.00000 -1.20000 AFIX 0 C5 1 1.19669 -0.06360 -0.01513 11.00000 0.02509 0.02687 = 0.02193 0.00499 0.00073 0.00303 C6 1 1.31221 0.01163 0.02390 11.00000 0.02082 0.03653 = 0.02880 -0.00246 0.00170 -0.00183 AFIX 23 H6A 2 1.40599 0.02406 -0.01245 11.00000 -1.20000 H6B 2 1.35667 -0.01516 0.07440 11.00000 -1.20000 AFIX 0 C7 1 1.22295 0.10911 0.04227 11.00000 0.02669 0.03130 = 0.02866 -0.00052 -0.00051 -0.00714 AFIX 23 H7A 2 1.19132 0.14046 -0.00870 11.00000 -1.20000 H7B 2 1.29931 0.15272 0.07087 11.00000 -1.20000 AFIX 0 C8 1 1.06481 0.09263 0.09496 11.00000 0.02423 0.02785 = 0.02047 -0.00110 -0.00261 -0.00052 AFIX 13 H8A 2 1.09769 0.06477 0.14714 11.00000 -1.20000 AFIX 0 C9 1 0.94358 0.01991 0.05078 11.00000 0.02237 0.02747 = 0.02037 0.00113 -0.00222 0.00013 AFIX 13 H9A 2 0.91470 0.05098 -0.00071 11.00000 -1.20000 AFIX 0 C10 1 1.02703 -0.08194 0.02765 11.00000 0.02250 0.02400 = 0.02408 -0.00072 -0.00001 -0.00012 C11 1 0.77515 0.00702 0.09777 11.00000 0.02309 0.02815 = 0.03605 -0.00717 0.00237 -0.00313 AFIX 23 H11A 2 0.79662 -0.02886 0.14793 11.00000 -1.20000 H11B 2 0.69957 -0.03232 0.06473 11.00000 -1.20000 AFIX 0 C12 1 0.68723 0.10575 0.11927 11.00000 0.02316 0.03108 = 0.03207 -0.00504 0.00194 0.00189 AFIX 23 H12A 2 0.59007 0.09298 0.15337 11.00000 -1.20000 H12B 2 0.64896 0.13743 0.06953 11.00000 -1.20000 AFIX 0 C13 1 0.80962 0.17443 0.16483 11.00000 0.02957 0.02661 = 0.02396 -0.00163 -0.00005 0.00208 C14 1 0.96725 0.18865 0.10993 11.00000 0.02983 0.02643 = 0.02192 0.00167 -0.00485 -0.00004 AFIX 13 H14A 2 0.92569 0.20935 0.05693 11.00000 -1.20000 AFIX 0 C15 1 1.05663 0.27927 0.14695 11.00000 0.03728 0.02751 = 0.02995 0.00057 -0.00260 -0.00611 AFIX 23 H15A 2 1.12471 0.31267 0.10640 11.00000 -1.20000 H15B 2 1.12685 0.26079 0.19288 11.00000 -1.20000 AFIX 0 C16 1 0.90807 0.34405 0.17467 11.00000 0.04655 0.02856 = 0.01965 0.00259 -0.00659 0.00206 C17 1 0.75298 0.28139 0.17842 11.00000 0.04017 0.02929 = 0.02018 0.00223 -0.00396 0.00344 C18 1 0.85283 0.13163 0.25072 11.00000 0.04194 0.03244 = 0.02647 0.00216 0.00230 0.00738 AFIX 137 H18A 2 0.75062 0.12426 0.28232 11.00000 -1.50000 H18B 2 0.90623 0.06798 0.24438 11.00000 -1.50000 H18C 2 0.92853 0.17603 0.27890 11.00000 -1.50000 AFIX 0 C19 1 1.06146 -0.14601 0.10459 11.00000 0.02897 0.03063 = 0.02701 0.00239 0.00194 0.00175 AFIX 137 H19A 2 1.11247 -0.20767 0.08812 11.00000 -1.50000 H19B 2 1.13683 -0.11117 0.14104 11.00000 -1.50000 H19C 2 0.95654 -0.15914 0.13259 11.00000 -1.50000 AFIX 0 C20 1 0.59444 0.31140 0.19355 11.00000 0.04325 0.02979 = 0.03074 0.00141 0.00796 0.00397 AFIX 43 H20A 2 0.50902 0.26059 0.19294 11.00000 -1.20000 AFIX 0 C21 1 0.53424 0.41427 0.21125 11.00000 0.05106 0.03658 = 0.04231 0.00342 0.01397 0.00953 AFIX 137 H21A 2 0.41377 0.41357 0.21966 11.00000 -1.50000 H21B 2 0.58919 0.43878 0.26007 11.00000 -1.50000 H21D 2 0.56100 0.45669 0.16539 11.00000 -1.50000 AFIX 0 O1 3 1.20061 -0.23784 -0.18177 11.00000 0.03619 0.05367 = 0.03367 -0.01508 0.00467 0.00434 O2 3 0.92006 0.43234 0.19032 11.00000 0.05775 0.02437 = 0.04758 -0.00364 -0.00874 -0.00075 HKLF 4 END